Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:20 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: ./TlI.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 808 631 100 Max 36 30 9 811 650 105 Sum 1261 1069 313 29123 23049 3695 bravais-lattice index = 14 lattice parameter (alat) = 9.2735 a.u. unit-cell volume = 563.9167 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.273492 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 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= 308 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 -0.0062755 0.0088750), wk = 0.0032468 k( 3) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0032468 k( 4) = ( 0.0326087 -0.0188266 0.0266249), wk = 0.0032468 k( 5) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0032468 k( 6) = ( 0.0543478 -0.0313777 0.0443748), wk = 0.0032468 k( 7) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0032468 k( 8) = ( 0.0760870 -0.0439288 0.0621247), wk = 0.0032468 k( 9) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0032468 k( 10) = ( 0.0978261 -0.0564799 0.0798747), wk = 0.0032468 k( 11) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0032468 k( 12) = ( 0.1195652 -0.0690310 0.0976246), wk = 0.0032468 k( 13) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0032468 k( 14) = ( 0.1413043 -0.0815821 0.1153745), wk = 0.0032468 k( 15) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0032468 k( 16) = ( 0.1630435 -0.0941332 0.1331244), wk = 0.0032468 k( 17) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0032468 k( 18) = ( 0.1847826 -0.1066843 0.1508744), wk = 0.0032468 k( 19) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0032468 k( 20) = ( 0.2065217 -0.1192354 0.1686243), wk = 0.0032468 k( 21) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0032468 k( 22) = ( 0.2282609 -0.1317865 0.1863742), wk = 0.0032468 k( 23) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0032468 k( 24) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0032468 k( 25) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0032468 k( 26) = ( 0.2717391 -0.1568887 0.2218741), wk = 0.0032468 k( 27) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0032468 k( 28) = ( 0.2934783 -0.1694398 0.2396240), wk = 0.0032468 k( 29) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0032468 k( 30) = ( 0.3152174 -0.1819908 0.2573739), wk = 0.0032468 k( 31) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0032468 k( 32) = ( 0.3369565 -0.1945419 0.2751238), wk = 0.0032468 k( 33) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0032468 k( 34) = ( 0.3586956 -0.2070930 0.2928738), wk = 0.0032468 k( 35) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0032468 k( 36) = ( 0.3804348 -0.2196441 0.3106237), wk = 0.0032468 k( 37) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0032468 k( 38) = ( 0.4021739 -0.2321952 0.3283736), wk = 0.0032468 k( 39) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0032468 k( 40) = ( 0.4239130 -0.2447463 0.3461235), wk = 0.0032468 k( 41) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0032468 k( 42) = ( 0.4456522 -0.2572974 0.3638735), wk = 0.0032468 k( 43) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0032468 k( 44) = ( 0.4673913 -0.2698485 0.3816234), wk = 0.0032468 k( 45) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0032468 k( 46) = ( 0.4891304 -0.2823996 0.3993733), wk = 0.0032468 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 k( 49) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0032468 k( 50) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0032468 k( 51) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0032468 k( 52) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0032468 k( 53) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0032468 k( 54) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0032468 k( 55) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0032468 k( 56) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0032468 k( 57) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0032468 k( 58) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0032468 k( 59) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0032468 k( 60) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0032468 k( 61) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0032468 k( 62) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0032468 k( 63) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0032468 k( 64) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0032468 k( 65) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0032468 k( 66) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0032468 k( 67) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0032468 k( 68) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0032468 k( 69) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0032468 k( 70) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0032468 k( 71) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032468 k( 72) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032468 k( 73) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032468 k( 74) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032468 k( 75) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032468 k( 76) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032468 k( 77) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032468 k( 78) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032468 k( 79) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032468 k( 80) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032468 k( 81) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032468 k( 82) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032468 k( 83) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032468 k( 84) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032468 k( 85) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032468 k( 86) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032468 k( 87) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032468 k( 88) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032468 k( 89) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 90) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 91) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032468 k( 92) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032468 k( 93) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032468 k( 94) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032468 k( 95) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032468 k( 96) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032468 k( 97) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032468 k( 98) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032468 k( 99) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032468 k( 100) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032468 k( 101) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032468 k( 102) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032468 k( 103) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032468 k( 104) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032468 k( 105) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032468 k( 106) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032468 k( 107) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032468 k( 108) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032468 k( 109) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032468 k( 110) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032468 k( 111) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032468 k( 112) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032468 k( 113) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032468 k( 114) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032468 k( 115) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032468 k( 116) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032468 k( 117) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032468 k( 118) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032468 k( 119) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032468 k( 120) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032468 k( 121) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032468 k( 122) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032468 k( 123) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032468 k( 124) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032468 k( 125) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032468 k( 126) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032468 k( 127) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032468 k( 128) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032468 k( 129) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032468 k( 130) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032468 k( 131) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032468 k( 132) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032468 k( 133) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032468 k( 134) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032468 k( 135) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032468 k( 136) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032468 k( 137) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032468 k( 138) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032468 k( 142) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032468 k( 143) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032468 k( 144) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032468 k( 145) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032468 k( 146) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032468 k( 147) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032468 k( 148) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032468 k( 149) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032468 k( 150) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032468 k( 151) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032468 k( 152) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032468 k( 153) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032468 k( 154) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032468 k( 155) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032468 k( 156) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032468 k( 157) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032468 k( 158) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032468 k( 159) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032468 k( 160) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032468 k( 161) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032468 k( 162) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032468 k( 163) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032468 k( 164) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032468 k( 165) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032468 k( 166) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032468 k( 167) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032468 k( 168) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032468 k( 169) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032468 k( 170) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032468 k( 171) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032468 k( 172) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032468 k( 173) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032468 k( 174) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032468 k( 175) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032468 k( 176) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032468 k( 177) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032468 k( 178) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032468 k( 179) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032468 k( 180) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 181) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 182) = ( 0.5044643 0.2757879 0.2114143), wk = 0.0032468 k( 183) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0032468 k( 184) = ( 0.5133929 0.2500133 0.2259946), wk = 0.0032468 k( 185) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0032468 k( 186) = ( 0.5223214 0.2242387 0.2405749), wk = 0.0032468 k( 187) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0032468 k( 188) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0032468 k( 189) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0032468 k( 190) = ( 0.5401786 0.1726896 0.2697355), wk = 0.0032468 k( 191) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0032468 k( 192) = ( 0.5491071 0.1469150 0.2843158), wk = 0.0032468 k( 193) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0032468 k( 194) = ( 0.5580357 0.1211405 0.2988961), wk = 0.0032468 k( 195) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0032468 k( 196) = ( 0.5669643 0.0953659 0.3134764), wk = 0.0032468 k( 197) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0032468 k( 198) = ( 0.5758929 0.0695913 0.3280567), wk = 0.0032468 k( 199) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0032468 k( 200) = ( 0.5848214 0.0438168 0.3426370), wk = 0.0032468 k( 201) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0032468 k( 202) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0032468 k( 203) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0032468 k( 204) = ( 0.6026786 -0.0077324 0.3717975), wk = 0.0032468 k( 205) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0032468 k( 206) = ( 0.6116071 -0.0335069 0.3863778), wk = 0.0032468 k( 207) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0032468 k( 208) = ( 0.6205357 -0.0592815 0.4009581), wk = 0.0032468 k( 209) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 210) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 211) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032468 k( 212) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032468 k( 213) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032468 k( 214) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032468 k( 215) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032468 k( 216) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032468 k( 217) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032468 k( 218) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032468 k( 219) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032468 k( 220) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032468 k( 221) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032468 k( 222) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032468 k( 223) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032468 k( 224) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032468 k( 225) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032468 k( 226) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032468 k( 227) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032468 k( 228) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032468 k( 229) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032468 k( 230) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032468 k( 231) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032468 k( 232) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032468 k( 233) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032468 k( 234) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032468 k( 235) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032468 k( 236) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032468 k( 237) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032468 k( 238) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032468 k( 239) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032468 k( 240) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032468 k( 241) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032468 k( 242) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032468 k( 243) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032468 k( 244) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032468 k( 245) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032468 k( 246) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032468 k( 247) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032468 k( 248) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032468 k( 249) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032468 k( 250) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032468 k( 251) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032468 k( 252) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032468 k( 253) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032468 k( 254) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032468 k( 255) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032468 k( 256) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032468 k( 257) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032468 k( 258) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032468 k( 259) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032468 k( 260) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032468 k( 261) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 262) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032468 k( 263) = ( 0.4955357 0.2860977 0.2187044), wk = 0.0032468 k( 264) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0032468 k( 265) = ( 0.4866071 0.2809428 0.2478650), wk = 0.0032468 k( 266) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0032468 k( 267) = ( 0.4776786 0.2757879 0.2770256), wk = 0.0032468 k( 268) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0032468 k( 269) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0032468 k( 270) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0032468 k( 271) = ( 0.4598214 0.2654780 0.3353468), wk = 0.0032468 k( 272) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0032468 k( 273) = ( 0.4508929 0.2603231 0.3645074), wk = 0.0032468 k( 274) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0032468 k( 275) = ( 0.4419643 0.2551682 0.3936680), wk = 0.0032468 k( 276) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0032468 k( 277) = ( 0.4330357 0.2500133 0.4228286), wk = 0.0032468 k( 278) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0032468 k( 279) = ( 0.4241071 0.2448584 0.4519892), wk = 0.0032468 k( 280) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0032468 k( 281) = ( 0.4151786 0.2397035 0.4811498), wk = 0.0032468 k( 282) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0032468 k( 283) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0032468 k( 284) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0032468 k( 285) = ( 0.3973214 0.2293936 0.5394710), wk = 0.0032468 k( 286) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0032468 k( 287) = ( 0.3883929 0.2242387 0.5686316), wk = 0.0032468 k( 288) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0032468 k( 289) = ( 0.3794643 0.2190838 0.5977921), wk = 0.0032468 k( 290) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032468 k( 291) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032468 k( 292) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032468 k( 293) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032468 k( 294) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032468 k( 295) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032468 k( 296) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032468 k( 297) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032468 k( 298) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032468 k( 299) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032468 k( 300) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032468 k( 301) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032468 k( 302) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032468 k( 303) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032468 k( 304) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032468 k( 305) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032468 k( 306) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032468 k( 307) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032468 k( 308) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032468 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 2) = ( 0.0108696 0.0000000 0.0108696), wk = 0.0032468 k( 3) = ( 0.0217391 0.0000000 0.0217391), wk = 0.0032468 k( 4) = ( 0.0326087 0.0000000 0.0326087), wk = 0.0032468 k( 5) = ( 0.0434783 0.0000000 0.0434783), wk = 0.0032468 k( 6) = ( 0.0543478 0.0000000 0.0543478), wk = 0.0032468 k( 7) = ( 0.0652174 0.0000000 0.0652174), wk = 0.0032468 k( 8) = ( 0.0760870 0.0000000 0.0760870), wk = 0.0032468 k( 9) = ( 0.0869565 0.0000000 0.0869565), wk = 0.0032468 k( 10) = ( 0.0978261 0.0000000 0.0978261), wk = 0.0032468 k( 11) = ( 0.1086957 0.0000000 0.1086957), wk = 0.0032468 k( 12) = ( 0.1195652 -0.0000000 0.1195652), wk = 0.0032468 k( 13) = ( 0.1304348 0.0000000 0.1304348), wk = 0.0032468 k( 14) = ( 0.1413043 0.0000000 0.1413043), wk = 0.0032468 k( 15) = ( 0.1521739 0.0000000 0.1521739), wk = 0.0032468 k( 16) = ( 0.1630435 0.0000000 0.1630435), wk = 0.0032468 k( 17) = ( 0.1739130 0.0000000 0.1739130), wk = 0.0032468 k( 18) = ( 0.1847826 0.0000000 0.1847826), wk = 0.0032468 k( 19) = ( 0.1956522 0.0000000 0.1956522), wk = 0.0032468 k( 20) = ( 0.2065217 -0.0000000 0.2065217), wk = 0.0032468 k( 21) = ( 0.2173913 0.0000000 0.2173913), wk = 0.0032468 k( 22) = ( 0.2282609 -0.0000000 0.2282609), wk = 0.0032468 k( 23) = ( 0.2391304 0.0000000 0.2391304), wk = 0.0032468 k( 24) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0032468 k( 25) = ( 0.2608696 0.0000000 0.2608696), wk = 0.0032468 k( 26) = ( 0.2717391 0.0000000 0.2717391), wk = 0.0032468 k( 27) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0032468 k( 28) = ( 0.2934783 0.0000000 0.2934783), wk = 0.0032468 k( 29) = ( 0.3043478 0.0000000 0.3043478), wk = 0.0032468 k( 30) = ( 0.3152174 0.0000000 0.3152174), wk = 0.0032468 k( 31) = ( 0.3260870 0.0000000 0.3260870), wk = 0.0032468 k( 32) = ( 0.3369565 0.0000000 0.3369565), wk = 0.0032468 k( 33) = ( 0.3478261 0.0000000 0.3478261), wk = 0.0032468 k( 34) = ( 0.3586956 0.0000000 0.3586956), wk = 0.0032468 k( 35) = ( 0.3695652 0.0000000 0.3695652), wk = 0.0032468 k( 36) = ( 0.3804348 0.0000000 0.3804348), wk = 0.0032468 k( 37) = ( 0.3913044 0.0000000 0.3913044), wk = 0.0032468 k( 38) = ( 0.4021739 0.0000000 0.4021739), wk = 0.0032468 k( 39) = ( 0.4130435 -0.0000000 0.4130435), wk = 0.0032468 k( 40) = ( 0.4239130 0.0000000 0.4239130), wk = 0.0032468 k( 41) = ( 0.4347826 0.0000000 0.4347826), wk = 0.0032468 k( 42) = ( 0.4456522 -0.0000000 0.4456522), wk = 0.0032468 k( 43) = ( 0.4565217 -0.0000000 0.4565217), wk = 0.0032468 k( 44) = ( 0.4673913 -0.0000000 0.4673913), wk = 0.0032468 k( 45) = ( 0.4782609 0.0000000 0.4782609), wk = 0.0032468 k( 46) = ( 0.4891304 -0.0000000 0.4891304), wk = 0.0032468 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 k( 49) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0032468 k( 50) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0032468 k( 51) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0032468 k( 52) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0032468 k( 53) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0032468 k( 54) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0032468 k( 55) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0032468 k( 56) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0032468 k( 57) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0032468 k( 58) = ( 0.5000000 0.1086957 0.6086957), wk = 0.0032468 k( 59) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0032468 k( 60) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0032468 k( 61) = ( 0.5000000 0.1413044 0.6413043), wk = 0.0032468 k( 62) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0032468 k( 63) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0032468 k( 64) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0032468 k( 65) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0032468 k( 66) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0032468 k( 67) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0032468 k( 68) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0032468 k( 69) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0032468 k( 70) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0032468 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 72) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 73) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032468 k( 74) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032468 k( 75) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032468 k( 76) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032468 k( 77) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032468 k( 78) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0032468 k( 79) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032468 k( 80) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032468 k( 81) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032468 k( 82) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032468 k( 83) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0032468 k( 84) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032468 k( 85) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032468 k( 86) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032468 k( 87) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032468 k( 88) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032468 k( 89) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 90) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 91) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032468 k( 92) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032468 k( 93) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032468 k( 94) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032468 k( 95) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032468 k( 96) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032468 k( 97) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032468 k( 98) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032468 k( 99) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032468 k( 100) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032468 k( 101) = ( 0.2908163 0.2908163 0.5816326), wk = 0.0032468 k( 102) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032468 k( 103) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032468 k( 104) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032468 k( 105) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032468 k( 106) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032468 k( 107) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032468 k( 108) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032468 k( 109) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032468 k( 110) = ( 0.2219388 0.2219388 0.4438775), wk = 0.0032468 k( 111) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032468 k( 112) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032468 k( 113) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032468 k( 114) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032468 k( 115) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032468 k( 116) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032468 k( 117) = ( 0.1683673 0.1683673 0.3367347), wk = 0.0032468 k( 118) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032468 k( 119) = ( 0.1530612 0.1530612 0.3061224), wk = 0.0032468 k( 120) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032468 k( 121) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032468 k( 122) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032468 k( 123) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032468 k( 124) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032468 k( 125) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032468 k( 126) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032468 k( 127) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032468 k( 128) = ( 0.0841837 0.0841837 0.1683673), wk = 0.0032468 k( 129) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032468 k( 130) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032468 k( 131) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032468 k( 132) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032468 k( 133) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032468 k( 134) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032468 k( 135) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032468 k( 136) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032468 k( 137) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032468 k( 138) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032468 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032468 k( 141) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032468 k( 142) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032468 k( 143) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032468 k( 144) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032468 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032468 k( 146) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032468 k( 147) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032468 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032468 k( 149) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032468 k( 150) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032468 k( 151) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032468 k( 152) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032468 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032468 k( 154) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032468 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032468 k( 156) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032468 k( 157) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032468 k( 158) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032468 k( 159) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032468 k( 160) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032468 k( 161) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032468 k( 162) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032468 k( 163) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032468 k( 164) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032468 k( 165) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032468 k( 166) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032468 k( 167) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032468 k( 168) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032468 k( 169) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032468 k( 170) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032468 k( 171) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032468 k( 172) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032468 k( 173) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032468 k( 174) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032468 k( 175) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032468 k( 176) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032468 k( 177) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032468 k( 178) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032468 k( 179) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032468 k( 180) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 182) = ( 0.5044643 0.4910714 0.5044643), wk = 0.0032468 k( 183) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0032468 k( 184) = ( 0.5133929 0.4732143 0.5133929), wk = 0.0032468 k( 185) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0032468 k( 186) = ( 0.5223214 0.4553571 0.5223214), wk = 0.0032468 k( 187) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0032468 k( 188) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0032468 k( 189) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0032468 k( 190) = ( 0.5401786 0.4196429 0.5401786), wk = 0.0032468 k( 191) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0032468 k( 192) = ( 0.5491071 0.4017857 0.5491071), wk = 0.0032468 k( 193) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0032468 k( 194) = ( 0.5580357 0.3839286 0.5580357), wk = 0.0032468 k( 195) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0032468 k( 196) = ( 0.5669643 0.3660714 0.5669643), wk = 0.0032468 k( 197) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0032468 k( 198) = ( 0.5758929 0.3482143 0.5758929), wk = 0.0032468 k( 199) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0032468 k( 200) = ( 0.5848214 0.3303571 0.5848214), wk = 0.0032468 k( 201) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0032468 k( 202) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0032468 k( 203) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0032468 k( 204) = ( 0.6026786 0.2946429 0.6026786), wk = 0.0032468 k( 205) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0032468 k( 206) = ( 0.6116071 0.2767857 0.6116071), wk = 0.0032468 k( 207) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0032468 k( 208) = ( 0.6205357 0.2589286 0.6205357), wk = 0.0032468 k( 209) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 210) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 211) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032468 k( 212) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032468 k( 213) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032468 k( 214) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032468 k( 215) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032468 k( 216) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032468 k( 217) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032468 k( 218) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032468 k( 219) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032468 k( 220) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032468 k( 221) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0032468 k( 222) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032468 k( 223) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032468 k( 224) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032468 k( 225) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032468 k( 226) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032468 k( 227) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 228) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032468 k( 229) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032468 k( 230) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032468 k( 231) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032468 k( 232) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032468 k( 233) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032468 k( 234) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0032468 k( 235) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032468 k( 236) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032468 k( 237) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032468 k( 238) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032468 k( 239) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032468 k( 240) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032468 k( 241) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0032468 k( 242) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032468 k( 243) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032468 k( 244) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032468 k( 245) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032468 k( 246) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032468 k( 247) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032468 k( 248) = ( 0.5000000 0.4015151 0.5984848), wk = 0.0032468 k( 249) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032468 k( 250) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032468 k( 251) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032468 k( 252) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032468 k( 253) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032468 k( 254) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032468 k( 255) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0032468 k( 256) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032468 k( 257) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032468 k( 258) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032468 k( 259) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032468 k( 260) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032468 k( 261) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 262) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032468 k( 263) = ( 0.4955357 0.4955357 0.5089286), wk = 0.0032468 k( 264) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0032468 k( 265) = ( 0.4866071 0.4866071 0.5267857), wk = 0.0032468 k( 266) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0032468 k( 267) = ( 0.4776786 0.4776786 0.5446429), wk = 0.0032468 k( 268) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0032468 k( 269) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0032468 k( 270) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0032468 k( 271) = ( 0.4598214 0.4598214 0.5803571), wk = 0.0032468 k( 272) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0032468 k( 273) = ( 0.4508929 0.4508929 0.5982143), wk = 0.0032468 k( 274) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0032468 k( 275) = ( 0.4419643 0.4419643 0.6160714), wk = 0.0032468 k( 276) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0032468 k( 277) = ( 0.4330357 0.4330357 0.6339286), wk = 0.0032468 k( 278) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0032468 k( 279) = ( 0.4241071 0.4241071 0.6517857), wk = 0.0032468 k( 280) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0032468 k( 281) = ( 0.4151786 0.4151786 0.6696429), wk = 0.0032468 k( 282) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0032468 k( 283) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0032468 k( 284) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0032468 k( 285) = ( 0.3973214 0.3973214 0.7053571), wk = 0.0032468 k( 286) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0032468 k( 287) = ( 0.3883929 0.3883929 0.7232143), wk = 0.0032468 k( 288) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0032468 k( 289) = ( 0.3794643 0.3794643 0.7410714), wk = 0.0032468 k( 290) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032468 k( 291) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032468 k( 292) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032468 k( 293) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032468 k( 294) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032468 k( 295) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032468 k( 296) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032468 k( 297) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032468 k( 298) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032468 k( 299) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032468 k( 300) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032468 k( 301) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032468 k( 302) = ( 0.5441177 0.0882353 0.5441176), wk = 0.0032468 k( 303) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032468 k( 304) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032468 k( 305) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0032468 k( 306) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032468 k( 307) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032468 k( 308) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032468 Dense grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 162, 28) NL pseudopotentials 0.08 Mb ( 81, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.00 Mb ( 262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 162, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./TlI.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.0 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.6 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.2 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.4 secs Computing kpt #: 25 total cpu time spent up to now is 6.6 secs Computing kpt #: 26 total cpu time spent up to now is 6.7 secs Computing kpt #: 27 total cpu time spent up to now is 6.8 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 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 7.6 secs Computing kpt #: 34 total cpu time spent up to now is 7.7 secs Computing kpt #: 35 total cpu time spent up to now is 7.9 secs Computing kpt #: 36 total cpu time spent up to now is 8.0 secs Computing kpt #: 37 total cpu time spent up to now is 8.1 secs Computing kpt #: 38 total cpu time spent up to now is 8.3 secs Computing kpt #: 39 total cpu time spent up to now is 8.4 secs Computing kpt #: 40 total cpu time spent up to now is 8.5 secs Computing kpt #: 41 total cpu time spent up to now is 8.6 secs Computing kpt #: 42 total cpu time spent up to now is 8.8 secs Computing kpt #: 43 total cpu time spent up to now is 8.9 secs Computing kpt #: 44 total cpu time spent up to now is 9.0 secs Computing kpt #: 45 total cpu time spent up to now is 9.2 secs Computing kpt #: 46 total cpu time spent up to now is 9.3 secs Computing kpt #: 47 total cpu time spent up to now is 9.4 secs Computing kpt #: 48 total cpu time spent up to now is 9.5 secs Computing kpt #: 49 total cpu time spent up to now is 9.7 secs Computing kpt #: 50 total cpu time spent up to now is 9.8 secs Computing kpt #: 51 total cpu time spent up to now is 9.9 secs Computing kpt #: 52 total cpu time spent up to now is 10.0 secs Computing kpt #: 53 total cpu time spent up to now is 10.2 secs Computing kpt #: 54 total cpu time spent up to now is 10.3 secs Computing kpt #: 55 total cpu time spent up to now is 10.4 secs Computing kpt #: 56 total cpu time spent up to now is 10.6 secs Computing kpt #: 57 total cpu time spent up to now is 10.7 secs Computing kpt #: 58 total cpu time spent up to now is 10.8 secs Computing kpt #: 59 total cpu time spent up to now is 11.0 secs Computing kpt #: 60 total cpu time spent up to now is 11.1 secs Computing kpt #: 61 total cpu time spent up to now is 11.3 secs Computing kpt #: 62 total cpu time spent up to now is 11.4 secs Computing kpt #: 63 total cpu time spent up to now is 11.5 secs Computing kpt #: 64 total cpu time spent up to now is 11.7 secs Computing kpt #: 65 total cpu time spent up to now is 11.8 secs Computing kpt #: 66 total cpu time spent up to now is 11.9 secs Computing kpt #: 67 total cpu time spent up to now is 12.1 secs Computing kpt #: 68 total cpu time spent up to now is 12.2 secs Computing kpt #: 69 total cpu time spent up to now is 12.4 secs Computing kpt #: 70 total cpu time spent up to now is 12.6 secs Computing kpt #: 71 total cpu time spent up to now is 12.8 secs Computing kpt #: 72 total cpu time spent up to now is 13.0 secs Computing kpt #: 73 total cpu time spent up to now is 13.2 secs Computing kpt #: 74 total cpu time spent up to now is 13.3 secs Computing kpt #: 75 total cpu time spent up to now is 13.5 secs Computing kpt #: 76 total cpu time spent up to now is 13.6 secs Computing kpt #: 77 total cpu time spent up to now is 13.8 secs Computing kpt #: 78 total cpu time spent up to now is 13.9 secs Computing kpt #: 79 total cpu time spent up to now is 14.1 secs Computing kpt #: 80 total cpu time spent up to now is 14.2 secs Computing kpt #: 81 total cpu time spent up to now is 14.3 secs Computing kpt #: 82 total cpu time spent up to now is 14.5 secs Computing kpt #: 83 total cpu time spent up to now is 14.6 secs Computing kpt #: 84 total cpu time spent up to now is 14.8 secs Computing kpt #: 85 total cpu time spent up to now is 14.9 secs Computing kpt #: 86 total cpu time spent up to now is 15.0 secs Computing kpt #: 87 total cpu time spent up to now is 15.2 secs Computing kpt #: 88 total cpu time spent up to now is 15.3 secs Computing kpt #: 89 total cpu time spent up to now is 15.5 secs Computing kpt #: 90 total cpu time spent up to now is 15.6 secs Computing kpt #: 91 total cpu time spent up to now is 15.7 secs Computing kpt #: 92 total cpu time spent up to now is 15.9 secs Computing kpt #: 93 total cpu time spent up to now is 16.0 secs Computing kpt #: 94 total cpu time spent up to now is 16.2 secs Computing kpt #: 95 total cpu time spent up to now is 16.3 secs Computing kpt #: 96 total cpu time spent up to now is 16.4 secs Computing kpt #: 97 total cpu time spent up to now is 16.6 secs Computing kpt #: 98 total cpu time spent up to now is 16.7 secs Computing kpt #: 99 total cpu time spent up to now is 16.9 secs Computing kpt #: 100 total cpu time spent up to now is 17.1 secs Computing kpt #: 101 total cpu time spent up to now is 17.3 secs Computing kpt #: 102 total cpu time spent up to now is 17.5 secs Computing kpt #: 103 total cpu time spent up to now is 17.8 secs Computing kpt #: 104 total cpu time spent up to now is 18.1 secs Computing kpt #: 105 total cpu time spent up to now is 18.3 secs Computing kpt #: 106 total cpu time spent up to now is 18.6 secs Computing kpt #: 107 total cpu time spent up to now is 18.8 secs Computing kpt #: 108 total cpu time spent up to now is 19.1 secs Computing kpt #: 109 total cpu time spent up to now is 19.3 secs Computing kpt #: 110 total cpu time spent up to now is 19.5 secs Computing kpt #: 111 total cpu time spent up to now is 19.7 secs Computing kpt #: 112 total cpu time spent up to now is 19.9 secs Computing kpt #: 113 total cpu time spent up to now is 20.1 secs Computing kpt #: 114 total cpu time spent up to now is 20.3 secs Computing kpt #: 115 total cpu time spent up to now is 20.5 secs Computing kpt #: 116 total cpu time spent up to now is 20.7 secs Computing kpt #: 117 total cpu time spent up to now is 21.0 secs Computing kpt #: 118 total cpu time spent up to now is 21.2 secs Computing kpt #: 119 total cpu time spent up to now is 21.4 secs Computing kpt #: 120 total cpu time spent up to now is 21.6 secs Computing kpt #: 121 total cpu time spent up to now is 21.9 secs Computing kpt #: 122 total cpu time spent up to now is 22.1 secs Computing kpt #: 123 total cpu time spent up to now is 22.3 secs Computing kpt #: 124 total cpu time spent up to now is 22.5 secs Computing kpt #: 125 total cpu time spent up to now is 22.8 secs Computing kpt #: 126 total cpu time spent up to now is 23.0 secs Computing kpt #: 127 total cpu time spent up to now is 23.3 secs Computing kpt #: 128 total cpu time spent up to now is 23.6 secs Computing kpt #: 129 total cpu time spent up to now is 23.9 secs Computing kpt #: 130 total cpu time spent up to now is 24.2 secs Computing kpt #: 131 total cpu time spent up to now is 24.4 secs Computing kpt #: 132 total cpu time spent up to now is 24.7 secs Computing kpt #: 133 total cpu time spent up to now is 25.0 secs Computing kpt #: 134 total cpu time spent up to now is 25.4 secs Computing kpt #: 135 total cpu time spent up to now is 25.7 secs Computing kpt #: 136 total cpu time spent up to now is 26.1 secs Computing kpt #: 137 total cpu time spent up to now is 26.4 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.0 secs Computing kpt #: 139 total cpu time spent up to now is 27.2 secs Computing kpt #: 140 total cpu time spent up to now is 27.5 secs Computing kpt #: 141 total cpu time spent up to now is 27.8 secs Computing kpt #: 142 total cpu time spent up to now is 28.2 secs Computing kpt #: 143 total cpu time spent up to now is 28.7 secs Computing kpt #: 144 total cpu time spent up to now is 29.1 secs Computing kpt #: 145 total cpu time spent up to now is 29.4 secs Computing kpt #: 146 total cpu time spent up to now is 29.7 secs Computing kpt #: 147 total cpu time spent up to now is 30.0 secs Computing kpt #: 148 total cpu time spent up to now is 30.2 secs Computing kpt #: 149 total cpu time spent up to now is 30.5 secs Computing kpt #: 150 total cpu time spent up to now is 30.7 secs Computing kpt #: 151 total cpu time spent up to now is 31.0 secs Computing kpt #: 152 total cpu time spent up to now is 31.2 secs Computing kpt #: 153 total cpu time spent up to now is 31.4 secs Computing kpt #: 154 total cpu time spent up to now is 31.6 secs Computing kpt #: 155 total cpu time spent up to now is 31.8 secs Computing kpt #: 156 total cpu time spent up to now is 32.0 secs Computing kpt #: 157 total cpu time spent up to now is 32.2 secs Computing kpt #: 158 total cpu time spent up to now is 32.4 secs Computing kpt #: 159 total cpu time spent up to now is 32.5 secs Computing kpt #: 160 total cpu time spent up to now is 32.7 secs Computing kpt #: 161 total cpu time spent up to now is 32.9 secs Computing kpt #: 162 total cpu time spent up to now is 33.0 secs Computing kpt #: 163 total cpu time spent up to now is 33.2 secs Computing kpt #: 164 total cpu time spent up to now is 33.3 secs Computing kpt #: 165 total cpu time spent up to now is 33.5 secs Computing kpt #: 166 total cpu time spent up to now is 33.6 secs Computing kpt #: 167 total cpu time spent up to now is 33.8 secs Computing kpt #: 168 total cpu time spent up to now is 33.9 secs Computing kpt #: 169 total cpu time spent up to now is 34.1 secs Computing kpt #: 170 total cpu time spent up to now is 34.2 secs Computing kpt #: 171 total cpu time spent up to now is 34.4 secs Computing kpt #: 172 total cpu time spent up to now is 34.5 secs Computing kpt #: 173 total cpu time spent up to now is 34.7 secs Computing kpt #: 174 total cpu time spent up to now is 34.8 secs Computing kpt #: 175 total cpu time spent up to now is 35.0 secs Computing kpt #: 176 total cpu time spent up to now is 35.1 secs Computing kpt #: 177 total cpu time spent up to now is 35.3 secs Computing kpt #: 178 total cpu time spent up to now is 35.4 secs Computing kpt #: 179 total cpu time spent up to now is 35.6 secs Computing kpt #: 180 total cpu time spent up to now is 35.7 secs Computing kpt #: 181 total cpu time spent up to now is 35.9 secs Computing kpt #: 182 total cpu time spent up to now is 36.0 secs Computing kpt #: 183 total cpu time spent up to now is 36.2 secs Computing kpt #: 184 total cpu time spent up to now is 36.4 secs Computing kpt #: 185 total cpu time spent up to now is 36.5 secs Computing kpt #: 186 total cpu time spent up to now is 36.7 secs Computing kpt #: 187 total cpu time spent up to now is 36.9 secs Computing kpt #: 188 total cpu time spent up to now is 37.1 secs Computing kpt #: 189 total cpu time spent up to now is 37.3 secs Computing kpt #: 190 total cpu time spent up to now is 37.5 secs Computing kpt #: 191 total cpu time spent up to now is 37.6 secs Computing kpt #: 192 total cpu time spent up to now is 37.8 secs Computing kpt #: 193 total cpu time spent up to now is 37.9 secs Computing kpt #: 194 total cpu time spent up to now is 38.1 secs Computing kpt #: 195 total cpu time spent up to now is 38.2 secs Computing kpt #: 196 total cpu time spent up to now is 38.4 secs Computing kpt #: 197 total cpu time spent up to now is 38.5 secs Computing kpt #: 198 total cpu time spent up to now is 38.6 secs Computing kpt #: 199 total cpu time spent up to now is 38.8 secs Computing kpt #: 200 total cpu time spent up to now is 38.9 secs Computing kpt #: 201 total cpu time spent up to now is 39.1 secs Computing kpt #: 202 total cpu time spent up to now is 39.2 secs Computing kpt #: 203 total cpu time spent up to now is 39.3 secs Computing kpt #: 204 total cpu time spent up to now is 39.5 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 39.9 secs Computing kpt #: 208 total cpu time spent up to now is 40.0 secs Computing kpt #: 209 total cpu time spent up to now is 40.2 secs Computing kpt #: 210 total cpu time spent up to now is 40.3 secs Computing kpt #: 211 total cpu time spent up to now is 40.5 secs Computing kpt #: 212 total cpu time spent up to now is 40.6 secs Computing kpt #: 213 total cpu time spent up to now is 40.7 secs Computing kpt #: 214 total cpu time spent up to now is 40.9 secs Computing kpt #: 215 total cpu time spent up to now is 41.0 secs Computing kpt #: 216 total cpu time spent up to now is 41.2 secs Computing kpt #: 217 total cpu time spent up to now is 41.3 secs Computing kpt #: 218 total cpu time spent up to now is 41.4 secs Computing kpt #: 219 total cpu time spent up to now is 41.6 secs Computing kpt #: 220 total cpu time spent up to now is 41.7 secs Computing kpt #: 221 total cpu time spent up to now is 41.9 secs Computing kpt #: 222 total cpu time spent up to now is 42.0 secs Computing kpt #: 223 total cpu time spent up to now is 42.2 secs Computing kpt #: 224 total cpu time spent up to now is 42.3 secs Computing kpt #: 225 total cpu time spent up to now is 42.5 secs Computing kpt #: 226 total cpu time spent up to now is 42.7 secs Computing kpt #: 227 total cpu time spent up to now is 42.9 secs Computing kpt #: 228 total cpu time spent up to now is 43.1 secs Computing kpt #: 229 total cpu time spent up to now is 43.3 secs Computing kpt #: 230 total cpu time spent up to now is 43.5 secs Computing kpt #: 231 total cpu time spent up to now is 43.7 secs Computing kpt #: 232 total cpu time spent up to now is 43.9 secs Computing kpt #: 233 total cpu time spent up to now is 44.1 secs Computing kpt #: 234 total cpu time spent up to now is 44.3 secs Computing kpt #: 235 total cpu time spent up to now is 44.5 secs Computing kpt #: 236 total cpu time spent up to now is 44.7 secs Computing kpt #: 237 total cpu time spent up to now is 44.9 secs Computing kpt #: 238 total cpu time spent up to now is 45.1 secs Computing kpt #: 239 total cpu time spent up to now is 45.3 secs Computing kpt #: 240 total cpu time spent up to now is 45.6 secs Computing kpt #: 241 total cpu time spent up to now is 45.8 secs Computing kpt #: 242 total cpu time spent up to now is 46.0 secs Computing kpt #: 243 total cpu time spent up to now is 46.1 secs Computing kpt #: 244 total cpu time spent up to now is 46.3 secs Computing kpt #: 245 total cpu time spent up to now is 46.4 secs Computing kpt #: 246 total cpu time spent up to now is 46.6 secs Computing kpt #: 247 total cpu time spent up to now is 46.8 secs Computing kpt #: 248 total cpu time spent up to now is 46.9 secs Computing kpt #: 249 total cpu time spent up to now is 47.1 secs Computing kpt #: 250 total cpu time spent up to now is 47.2 secs Computing kpt #: 251 total cpu time spent up to now is 47.4 secs Computing kpt #: 252 total cpu time spent up to now is 47.6 secs Computing kpt #: 253 total cpu time spent up to now is 47.7 secs Computing kpt #: 254 total cpu time spent up to now is 47.9 secs Computing kpt #: 255 total cpu time spent up to now is 48.1 secs Computing kpt #: 256 total cpu time spent up to now is 48.3 secs Computing kpt #: 257 total cpu time spent up to now is 48.4 secs Computing kpt #: 258 total cpu time spent up to now is 48.6 secs Computing kpt #: 259 total cpu time spent up to now is 48.8 secs Computing kpt #: 260 total cpu time spent up to now is 48.9 secs Computing kpt #: 261 total cpu time spent up to now is 49.1 secs Computing kpt #: 262 total cpu time spent up to now is 49.2 secs Computing kpt #: 263 total cpu time spent up to now is 49.3 secs Computing kpt #: 264 total cpu time spent up to now is 49.5 secs Computing kpt #: 265 total cpu time spent up to now is 49.7 secs Computing kpt #: 266 total cpu time spent up to now is 49.8 secs Computing kpt #: 267 total cpu time spent up to now is 50.0 secs Computing kpt #: 268 total cpu time spent up to now is 50.2 secs Computing kpt #: 269 total cpu time spent up to now is 50.3 secs Computing kpt #: 270 total cpu time spent up to now is 50.5 secs Computing kpt #: 271 total cpu time spent up to now is 50.7 secs Computing kpt #: 272 total cpu time spent up to now is 50.8 secs Computing kpt #: 273 total cpu time spent up to now is 51.0 secs Computing kpt #: 274 total cpu time spent up to now is 51.1 secs Computing kpt #: 275 total cpu time spent up to now is 51.3 secs Computing kpt #: 276 total cpu time spent up to now is 51.4 secs Computing kpt #: 277 total cpu time spent up to now is 51.6 secs Computing kpt #: 278 total cpu time spent up to now is 51.7 secs Computing kpt #: 279 total cpu time spent up to now is 51.9 secs Computing kpt #: 280 total cpu time spent up to now is 52.0 secs Computing kpt #: 281 total cpu time spent up to now is 52.2 secs Computing kpt #: 282 total cpu time spent up to now is 52.3 secs Computing kpt #: 283 total cpu time spent up to now is 52.4 secs Computing kpt #: 284 total cpu time spent up to now is 52.6 secs Computing kpt #: 285 total cpu time spent up to now is 52.7 secs Computing kpt #: 286 total cpu time spent up to now is 52.9 secs Computing kpt #: 287 total cpu time spent up to now is 53.0 secs Computing kpt #: 288 total cpu time spent up to now is 53.1 secs Computing kpt #: 289 total cpu time spent up to now is 53.3 secs Computing kpt #: 290 total cpu time spent up to now is 53.4 secs Computing kpt #: 291 total cpu time spent up to now is 53.6 secs Computing kpt #: 292 total cpu time spent up to now is 53.7 secs Computing kpt #: 293 total cpu time spent up to now is 53.9 secs Computing kpt #: 294 total cpu time spent up to now is 54.0 secs Computing kpt #: 295 total cpu time spent up to now is 54.1 secs Computing kpt #: 296 total cpu time spent up to now is 54.3 secs Computing kpt #: 297 total cpu time spent up to now is 54.4 secs Computing kpt #: 298 total cpu time spent up to now is 54.5 secs Computing kpt #: 299 total cpu time spent up to now is 54.7 secs Computing kpt #: 300 total cpu time spent up to now is 54.8 secs Computing kpt #: 301 total cpu time spent up to now is 54.9 secs Computing kpt #: 302 total cpu time spent up to now is 55.1 secs Computing kpt #: 303 total cpu time spent up to now is 55.2 secs Computing kpt #: 304 total cpu time spent up to now is 55.3 secs Computing kpt #: 305 total cpu time spent up to now is 55.4 secs Computing kpt #: 306 total cpu time spent up to now is 55.6 secs Computing kpt #: 307 total cpu time spent up to now is 55.7 secs Computing kpt #: 308 total cpu time spent up to now is 55.8 secs ethr = 5.00E-08, avg # of iterations = 20.3 total cpu time spent up to now is 55.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -7.7518 -7.7518 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1195 -5.1195 -5.1145 -5.1145 0.1328 0.1328 2.0506 2.0506 3.1050 3.1050 3.1050 3.1050 8.2248 8.2248 10.1301 10.1301 10.1301 10.1301 11.0570 11.0570 k = 0.0109-0.0063 0.0089 ( 2866 PWs) bands (ev): -7.7513 -7.7513 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1194 -5.1194 -5.1145 -5.1145 0.1298 0.1298 2.0520 2.0520 3.1042 3.1042 3.1079 3.1079 8.2198 8.2198 10.1105 10.1105 10.1257 10.1257 11.0549 11.0550 k = 0.0217-0.0126 0.0177 ( 2858 PWs) bands (ev): -7.7501 -7.7501 -7.2960 -7.2960 -7.2960 -7.2960 -5.1196 -5.1196 -5.1194 -5.1194 -5.1144 -5.1144 0.1209 0.1209 2.0563 2.0563 3.1017 3.1017 3.1163 3.1163 8.2050 8.2050 10.0550 10.0550 10.1129 10.1129 11.0443 11.0443 k = 0.0326-0.0188 0.0266 ( 2850 PWs) bands (ev): -7.7482 -7.7482 -7.2960 -7.2960 -7.2960 -7.2960 -5.1198 -5.1198 -5.1193 -5.1193 -5.1143 -5.1143 0.1064 0.1064 2.0629 2.0629 3.0974 3.0974 3.1305 3.1305 8.1803 8.1803 9.9716 9.9716 10.0933 10.0933 11.0191 11.0191 k = 0.0435-0.0251 0.0355 ( 2842 PWs) bands (ev): -7.7455 -7.7455 -7.2960 -7.2960 -7.2959 -7.2959 -5.1201 -5.1201 -5.1193 -5.1193 -5.1142 -5.1142 0.0868 0.0868 2.0712 2.0712 3.0916 3.0916 3.1502 3.1502 8.1454 8.1454 9.8701 9.8701 10.0685 10.0685 10.9799 10.9799 k = 0.0543-0.0314 0.0444 ( 2826 PWs) bands (ev): -7.7420 -7.7420 -7.2959 -7.2959 -7.2958 -7.2958 -5.1205 -5.1205 -5.1191 -5.1191 -5.1140 -5.1140 0.0628 0.0628 2.0804 2.0804 3.0841 3.0841 3.1753 3.1753 8.1004 8.1004 9.7593 9.7593 10.0406 10.0406 10.9298 10.9299 k = 0.0652-0.0377 0.0532 ( 2826 PWs) bands (ev): -7.7380 -7.7380 -7.2958 -7.2958 -7.2958 -7.2958 -5.1209 -5.1209 -5.1191 -5.1191 -5.1137 -5.1137 0.0350 0.0350 2.0898 2.0898 3.0750 3.0750 3.2056 3.2056 8.0453 8.0453 9.6461 9.6461 10.0112 10.0112 10.8718 10.8718 k = 0.0761-0.0439 0.0621 ( 2830 PWs) bands (ev): -7.7333 -7.7333 -7.2957 -7.2957 -7.2955 -7.2955 -5.1213 -5.1213 -5.1190 -5.1190 -5.1134 -5.1134 0.0041 0.0041 2.0984 2.0984 3.0644 3.0644 3.2406 3.2406 7.9804 7.9804 9.5360 9.5360 9.9816 9.9816 10.8079 10.8079 k = 0.0870-0.0502 0.0710 ( 2830 PWs) bands (ev): -7.7282 -7.7282 -7.2956 -7.2956 -7.2950 -7.2950 -5.1218 -5.1218 -5.1189 -5.1189 -5.1131 -5.1131 -0.0291 -0.0291 2.1058 2.1058 3.0523 3.0523 3.2797 3.2797 7.9064 7.9064 9.4327 9.4327 9.9529 9.9529 10.7399 10.7399 k = 0.0978-0.0565 0.0799 ( 2830 PWs) bands (ev): -7.7226 -7.7226 -7.2956 -7.2956 -7.2944 -7.2944 -5.1221 -5.1221 -5.1188 -5.1188 -5.1127 -5.1127 -0.0639 -0.0639 2.1113 2.1113 3.0388 3.0388 3.3217 3.3217 7.8245 7.8245 9.3387 9.3387 9.9260 9.9260 10.6692 10.6692 k = 0.1087-0.0628 0.0887 ( 2842 PWs) bands (ev): -7.7167 -7.7167 -7.2955 -7.2955 -7.2934 -7.2934 -5.1225 -5.1225 -5.1187 -5.1187 -5.1122 -5.1122 -0.0996 -0.0996 2.1146 2.1146 3.0239 3.0239 3.3655 3.3655 7.7369 7.7369 9.2551 9.2551 9.9014 9.9014 10.5967 10.5967 k = 0.1196-0.0690 0.0976 ( 2838 PWs) bands (ev): -7.7106 -7.7106 -7.2954 -7.2954 -7.2921 -7.2921 -5.1227 -5.1227 -5.1187 -5.1187 -5.1117 -5.1117 -0.1357 -0.1357 2.1155 2.1155 3.0077 3.0077 3.4096 3.4096 7.6458 7.6458 9.1823 9.1823 9.8796 9.8796 10.5234 10.5234 k = 0.1304-0.0753 0.1065 ( 2842 PWs) bands (ev): -7.7044 -7.7044 -7.2953 -7.2953 -7.2903 -7.2903 -5.1227 -5.1227 -5.1186 -5.1186 -5.1111 -5.1111 -0.1716 -0.1716 2.1139 2.1139 2.9902 2.9902 3.4523 3.4523 7.5543 7.5543 9.1200 9.1200 9.8608 9.8608 10.4498 10.4498 k = 0.1413-0.0816 0.1154 ( 2850 PWs) bands (ev): -7.6982 -7.6982 -7.2951 -7.2951 -7.2881 -7.2881 -5.1226 -5.1226 -5.1186 -5.1186 -5.1104 -5.1104 -0.2068 -0.2068 2.1099 2.1099 2.9717 2.9717 3.4915 3.4915 7.4656 7.4656 9.0676 9.0676 9.8454 9.8454 10.3764 10.3764 k = 0.1522-0.0879 0.1242 ( 2854 PWs) bands (ev): -7.6921 -7.6921 -7.2950 -7.2950 -7.2852 -7.2852 -5.1223 -5.1223 -5.1186 -5.1186 -5.1097 -5.1097 -0.2410 -0.2410 2.1035 2.1035 2.9521 2.9521 3.5252 3.5252 7.3830 7.3830 9.0242 9.0242 9.8334 9.8334 10.3038 10.3038 k = 0.1630-0.0941 0.1331 ( 2862 PWs) bands (ev): -7.6864 -7.6864 -7.2949 -7.2949 -7.2817 -7.2817 -5.1217 -5.1217 -5.1186 -5.1186 -5.1089 -5.1089 -0.2737 -0.2737 2.0950 2.0950 2.9317 2.9317 3.5512 3.5512 7.3096 7.3096 8.9889 8.9889 9.8249 9.8249 10.2321 10.2321 k = 0.1739-0.1004 0.1420 ( 2866 PWs) bands (ev): -7.6810 -7.6810 -7.2948 -7.2948 -7.2775 -7.2775 -5.1208 -5.1208 -5.1186 -5.1186 -5.1081 -5.1081 -0.3047 -0.3047 2.0844 2.0844 2.9103 2.9103 3.5674 3.5674 7.2484 7.2484 8.9608 8.9608 9.8199 9.8199 10.1618 10.1618 k = 0.1848-0.1067 0.1509 ( 2866 PWs) bands (ev): -7.6762 -7.6762 -7.2946 -7.2946 -7.2724 -7.2724 -5.1195 -5.1195 -5.1186 -5.1186 -5.1072 -5.1072 -0.3336 -0.3336 2.0720 2.0720 2.8883 2.8883 3.5721 3.5721 7.2021 7.2021 8.9393 8.9393 9.8185 9.8185 10.0929 10.0929 k = 0.1957-0.1130 0.1597 ( 2866 PWs) bands (ev): -7.6719 -7.6719 -7.2945 -7.2945 -7.2666 -7.2666 -5.1186 -5.1186 -5.1179 -5.1179 -5.1063 -5.1063 -0.3603 -0.3603 2.0580 2.0580 2.8656 2.8656 3.5635 3.5635 7.1725 7.1725 8.9237 8.9237 9.8205 9.8205 10.0257 10.0257 k = 0.2065-0.1192 0.1686 ( 2882 PWs) bands (ev): -7.6684 -7.6684 -7.2943 -7.2943 -7.2599 -7.2599 -5.1186 -5.1186 -5.1160 -5.1160 -5.1054 -5.1054 -0.3845 -0.3845 2.0425 2.0425 2.8424 2.8424 3.5409 3.5409 7.1611 7.1611 8.9134 8.9134 9.8257 9.8257 9.9606 9.9606 k = 0.2174-0.1255 0.1775 ( 2874 PWs) bands (ev): -7.6655 -7.6655 -7.2942 -7.2942 -7.2523 -7.2523 -5.1186 -5.1186 -5.1136 -5.1136 -5.1044 -5.1044 -0.4060 -0.4060 2.0256 2.0256 2.8188 2.8188 3.5038 3.5038 7.1685 7.1685 8.9081 8.9081 9.8335 9.8335 9.8980 9.8980 k = 0.2283-0.1318 0.1864 ( 2874 PWs) bands (ev): -7.6635 -7.6635 -7.2940 -7.2940 -7.2439 -7.2439 -5.1186 -5.1186 -5.1107 -5.1107 -5.1034 -5.1034 -0.4247 -0.4247 2.0076 2.0076 2.7950 2.7950 3.4526 3.4526 7.1944 7.1944 8.9073 8.9073 9.8278 9.8278 9.8542 9.8542 k = 0.2391-0.1381 0.1952 ( 2874 PWs) bands (ev): -7.6622 -7.6622 -7.2938 -7.2938 -7.2348 -7.2348 -5.1187 -5.1187 -5.1075 -5.1075 -5.1024 -5.1024 -0.4404 -0.4404 1.9886 1.9886 2.7709 2.7709 3.3881 3.3881 7.2381 7.2381 8.9106 8.9106 9.7734 9.7734 9.8642 9.8642 k = 0.2500-0.1443 0.2041 ( 2858 PWs) bands (ev): -7.6616 -7.6616 -7.2937 -7.2937 -7.2249 -7.2249 -5.1187 -5.1187 -5.1037 -5.1037 -5.1014 -5.1014 -0.4530 -0.4530 1.9686 1.9686 2.7469 2.7469 3.3116 3.3116 7.2982 7.2982 8.9179 8.9179 9.7167 9.7167 9.8815 9.8815 k = 0.2609-0.1506 0.2130 ( 2862 PWs) bands (ev): -7.6618 -7.6618 -7.2935 -7.2935 -7.2145 -7.2145 -5.1187 -5.1187 -5.1003 -5.1003 -5.0995 -5.0995 -0.4625 -0.4625 1.9479 1.9479 2.7229 2.7229 3.2248 3.2248 7.3729 7.3729 8.9289 8.9289 9.6617 9.6617 9.9019 9.9019 k = 0.2717-0.1569 0.2219 ( 2862 PWs) bands (ev): -7.6627 -7.6627 -7.2933 -7.2933 -7.2035 -7.2035 -5.1188 -5.1188 -5.0993 -5.0993 -5.0949 -5.0949 -0.4687 -0.4687 1.9263 1.9263 2.6991 2.6991 3.1294 3.1294 7.4604 7.4604 8.9434 8.9434 9.6090 9.6090 9.9249 9.9249 k = 0.2826-0.1632 0.2307 ( 2862 PWs) bands (ev): -7.6642 -7.6642 -7.2932 -7.2932 -7.1922 -7.1922 -5.1188 -5.1188 -5.0982 -5.0982 -5.0899 -5.0899 -0.4716 -0.4716 1.9040 1.9040 2.6755 2.6755 3.0272 3.0272 7.5585 7.5585 8.9613 8.9613 9.5585 9.5585 9.9501 9.9501 k = 0.2935-0.1694 0.2396 ( 2866 PWs) bands (ev): -7.6662 -7.6662 -7.2930 -7.2930 -7.1806 -7.1806 -5.1188 -5.1188 -5.0972 -5.0972 -5.0845 -5.0845 -0.4710 -0.4710 1.8809 1.8809 2.6524 2.6524 2.9200 2.9200 7.6653 7.6653 8.9826 8.9826 9.5103 9.5103 9.9773 9.9773 k = 0.3043-0.1757 0.2485 ( 2866 PWs) bands (ev): -7.6687 -7.6687 -7.2929 -7.2929 -7.1688 -7.1688 -5.1189 -5.1189 -5.0961 -5.0961 -5.0787 -5.0787 -0.4671 -0.4671 1.8568 1.8568 2.6297 2.6297 2.8096 2.8096 7.7787 7.7787 9.0073 9.0073 9.4644 9.4644 10.0062 10.0062 k = 0.3152-0.1820 0.2574 ( 2866 PWs) bands (ev): -7.6715 -7.6715 -7.2927 -7.2927 -7.1570 -7.1570 -5.1189 -5.1189 -5.0951 -5.0951 -5.0726 -5.0726 -0.4597 -0.4597 1.8316 1.8316 2.6077 2.6077 2.6976 2.6976 7.8965 7.8965 9.0356 9.0356 9.4209 9.4209 10.0366 10.0366 k = 0.3261-0.1883 0.2662 ( 2854 PWs) bands (ev): -7.6747 -7.6747 -7.2925 -7.2925 -7.1452 -7.1452 -5.1189 -5.1189 -5.0941 -5.0941 -5.0662 -5.0662 -0.4489 -0.4489 1.8049 1.8049 2.5857 2.5857 2.5864 2.5864 8.0165 8.0165 9.0677 9.0677 9.3798 9.3798 10.0680 10.0680 k = 0.3370-0.1945 0.2751 ( 2854 PWs) bands (ev): -7.6781 -7.6781 -7.2924 -7.2924 -7.1337 -7.1337 -5.1190 -5.1190 -5.0931 -5.0931 -5.0596 -5.0596 -0.4346 -0.4346 1.7760 1.7760 2.4757 2.4757 2.5659 2.5659 8.1366 8.1366 9.1040 9.1040 9.3412 9.3412 10.1003 10.1003 k = 0.3478-0.2008 0.2840 ( 2862 PWs) bands (ev): -7.6816 -7.6816 -7.2923 -7.2923 -7.1225 -7.1225 -5.1190 -5.1190 -5.0922 -5.0922 -5.0530 -5.0530 -0.4170 -0.4170 1.7441 1.7441 2.3695 2.3695 2.5462 2.5462 8.2544 8.2544 9.1452 9.1452 9.3050 9.3050 10.1330 10.1330 k = 0.3587-0.2071 0.2929 ( 2870 PWs) bands (ev): -7.6853 -7.6853 -7.2921 -7.2921 -7.1117 -7.1117 -5.1190 -5.1190 -5.0913 -5.0913 -5.0462 -5.0462 -0.3961 -0.3961 1.7079 1.7079 2.2695 2.2695 2.5276 2.5276 8.3674 8.3674 9.1920 9.1920 9.2712 9.2712 10.1657 10.1657 k = 0.3696-0.2134 0.3017 ( 2878 PWs) bands (ev): -7.6889 -7.6889 -7.2920 -7.2920 -7.1014 -7.1014 -5.1190 -5.1190 -5.0904 -5.0904 -5.0396 -5.0396 -0.3721 -0.3721 1.6658 1.6658 2.1780 2.1780 2.5099 2.5099 8.4731 8.4731 9.2399 9.2399 9.2452 9.2452 10.1982 10.1982 k = 0.3804-0.2196 0.3106 ( 2878 PWs) bands (ev): -7.6925 -7.6925 -7.2919 -7.2919 -7.0916 -7.0916 -5.1191 -5.1191 -5.0896 -5.0896 -5.0330 -5.0330 -0.3452 -0.3452 1.6164 1.6164 2.0975 2.0975 2.4935 2.4935 8.5693 8.5693 9.2111 9.2111 9.3053 9.3053 10.2301 10.2301 k = 0.3913-0.2259 0.3195 ( 2870 PWs) bands (ev): -7.6959 -7.6959 -7.2918 -7.2918 -7.0824 -7.0824 -5.1191 -5.1191 -5.0888 -5.0888 -5.0266 -5.0266 -0.3155 -0.3155 1.5589 1.5589 2.0296 2.0296 2.4782 2.4782 8.6542 8.6542 9.1847 9.1847 9.3721 9.3721 10.2609 10.2609 k = 0.4022-0.2322 0.3284 ( 2874 PWs) bands (ev): -7.6992 -7.6992 -7.2917 -7.2917 -7.0739 -7.0739 -5.1191 -5.1191 -5.0881 -5.0881 -5.0205 -5.0205 -0.2836 -0.2836 1.4938 1.4938 1.9746 1.9746 2.4641 2.4641 8.7272 8.7272 9.1609 9.1609 9.4447 9.4447 10.2903 10.2903 k = 0.4130-0.2385 0.3372 ( 2870 PWs) bands (ev): -7.7023 -7.7023 -7.2916 -7.2916 -7.0662 -7.0662 -5.1191 -5.1191 -5.0875 -5.0875 -5.0147 -5.0147 -0.2498 -0.2498 1.4233 1.4233 1.9314 1.9314 2.4514 2.4514 8.7884 8.7884 9.1395 9.1395 9.5209 9.5209 10.3179 10.3179 k = 0.4239-0.2447 0.3461 ( 2866 PWs) bands (ev): -7.7051 -7.7051 -7.2915 -7.2915 -7.0593 -7.0593 -5.1192 -5.1192 -5.0869 -5.0869 -5.0094 -5.0094 -0.2149 -0.2149 1.3505 1.3505 1.8979 1.8979 2.4401 2.4401 8.8388 8.8388 9.1207 9.1207 9.5979 9.5979 10.3432 10.3432 k = 0.4348-0.2510 0.3550 ( 2870 PWs) bands (ev): -7.7076 -7.7076 -7.2914 -7.2914 -7.0533 -7.0533 -5.1192 -5.1192 -5.0864 -5.0864 -5.0047 -5.0047 -0.1797 -0.1797 1.2786 1.2786 1.8720 1.8720 2.4302 2.4302 8.8796 8.8796 9.1043 9.1043 9.6725 9.6725 10.3661 10.3661 k = 0.4457-0.2573 0.3639 ( 2886 PWs) bands (ev): -7.7099 -7.7099 -7.2914 -7.2914 -7.0481 -7.0481 -5.1192 -5.1192 -5.0860 -5.0860 -5.0005 -5.0005 -0.1454 -0.1454 1.2107 1.2107 1.8521 1.8521 2.4217 2.4217 8.9123 8.9123 9.0905 9.0905 9.7416 9.7416 10.3861 10.3861 k = 0.4565-0.2636 0.3727 ( 2882 PWs) bands (ev): -7.7117 -7.7117 -7.2913 -7.2913 -7.0438 -7.0438 -5.1192 -5.1192 -5.0857 -5.0857 -4.9970 -4.9970 -0.1134 -0.1134 1.1497 1.1497 1.8370 1.8370 2.4147 2.4147 8.9378 8.9378 9.0792 9.0792 9.8022 9.8022 10.4028 10.4028 k = 0.4674-0.2698 0.3816 ( 2882 PWs) bands (ev): -7.7131 -7.7131 -7.2913 -7.2913 -7.0405 -7.0405 -5.1192 -5.1192 -5.0854 -5.0854 -4.9942 -4.9942 -0.0854 -0.0854 1.0983 1.0983 1.8260 1.8260 2.4093 2.4093 8.9568 8.9568 9.0704 9.0704 9.8521 9.8521 10.4162 10.4162 k = 0.4783-0.2761 0.3905 ( 2874 PWs) bands (ev): -7.7142 -7.7142 -7.2912 -7.2912 -7.0381 -7.0381 -5.1192 -5.1192 -5.0852 -5.0852 -4.9922 -4.9922 -0.0634 -0.0634 1.0592 1.0592 1.8184 1.8184 2.4054 2.4054 8.9701 8.9701 9.0641 9.0641 9.8891 9.8891 10.4259 10.4259 k = 0.4891-0.2824 0.3994 ( 2874 PWs) bands (ev): -7.7148 -7.7148 -7.2912 -7.2912 -7.0366 -7.0366 -5.1192 -5.1192 -5.0850 -5.0850 -4.9910 -4.9910 -0.0492 -0.0492 1.0346 1.0346 1.8140 1.8140 2.4030 2.4030 8.9779 8.9779 9.0603 9.0603 9.9120 9.9120 10.4318 10.4318 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -7.7150 -7.7150 -7.2912 -7.2912 -7.0361 -7.0361 -5.1192 -5.1192 -5.0850 -5.0850 -4.9906 -4.9906 -0.0444 -0.0444 1.0262 1.0262 1.8125 1.8125 2.4022 2.4022 8.9805 8.9805 9.0590 9.0590 9.9197 9.9197 10.4337 10.4337 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -7.7150 -7.7150 -7.2912 -7.2912 -7.0361 -7.0361 -5.1192 -5.1192 -5.0850 -5.0850 -4.9906 -4.9906 -0.0444 -0.0444 1.0262 1.0262 1.8125 1.8125 2.4022 2.4022 8.9805 8.9805 9.0590 9.0590 9.9197 9.9197 10.4337 10.4337 k = 0.5000-0.2761 0.4171 ( 2874 PWs) bands (ev): -7.7148 -7.7148 -7.2912 -7.2912 -7.0363 -7.0363 -5.1192 -5.1192 -5.0850 -5.0850 -4.9908 -4.9908 -0.0476 -0.0476 1.0275 1.0275 1.8151 1.8151 2.4046 2.4046 8.9611 8.9611 9.0758 9.0758 9.9181 9.9181 10.4277 10.4277 k = 0.5000-0.2636 0.4260 ( 2880 PWs) bands (ev): -7.7141 -7.7141 -7.2912 -7.2912 -7.0367 -7.0367 -5.1193 -5.1193 -5.0852 -5.0852 -4.9912 -4.9912 -0.0571 -0.0571 1.0311 1.0311 1.8225 1.8225 2.4118 2.4118 8.9222 8.9222 9.1062 9.1062 9.9133 9.9133 10.4111 10.4111 k = 0.5000-0.2510 0.4349 ( 2884 PWs) bands (ev): -7.7129 -7.7129 -7.2913 -7.2913 -7.0374 -7.0374 -5.1193 -5.1193 -5.0854 -5.0854 -4.9919 -4.9919 -0.0725 -0.0725 1.0371 1.0371 1.8337 1.8337 2.4246 2.4246 8.8765 8.8765 9.1364 9.1364 9.9043 9.9043 10.3875 10.3875 k = 0.5000-0.2385 0.4437 ( 2882 PWs) bands (ev): -7.7113 -7.7113 -7.2913 -7.2913 -7.0384 -7.0384 -5.1194 -5.1194 -5.0857 -5.0857 -4.9929 -4.9929 -0.0930 -0.0930 1.0452 1.0452 1.8472 1.8472 2.4439 2.4439 8.8263 8.8263 9.1623 9.1623 9.8900 9.8900 10.3629 10.3629 k = 0.5000-0.2259 0.4526 ( 2878 PWs) bands (ev): -7.7092 -7.7092 -7.2914 -7.2914 -7.0397 -7.0397 -5.1195 -5.1195 -5.0860 -5.0860 -4.9942 -4.9942 -0.1177 -0.1177 1.0552 1.0552 1.8611 1.8611 2.4707 2.4707 8.7711 8.7711 9.1821 9.1821 9.8690 9.8690 10.3439 10.3439 k = 0.5000-0.2134 0.4615 ( 2880 PWs) bands (ev): -7.7068 -7.7068 -7.2915 -7.2915 -7.0411 -7.0411 -5.1197 -5.1197 -5.0865 -5.0865 -4.9956 -4.9956 -0.1458 -0.1458 1.0669 1.0669 1.8734 1.8734 2.5060 2.5060 8.7099 8.7099 9.1945 9.1945 9.8410 9.8410 10.3368 10.3368 k = 0.5000-0.2008 0.4704 ( 2876 PWs) bands (ev): -7.7040 -7.7040 -7.2916 -7.2916 -7.0428 -7.0428 -5.1198 -5.1198 -5.0870 -5.0870 -4.9972 -4.9972 -0.1762 -0.1762 1.0802 1.0802 1.8827 1.8827 2.5505 2.5505 8.6414 8.6414 9.1991 9.1991 9.8071 9.8071 10.3453 10.3453 k = 0.5000-0.1883 0.4792 ( 2876 PWs) bands (ev): -7.7009 -7.7009 -7.2917 -7.2917 -7.0447 -7.0447 -5.1200 -5.1200 -5.0876 -5.0876 -4.9990 -4.9990 -0.2082 -0.2082 1.0948 1.0948 1.8879 1.8879 2.6041 2.6041 8.5644 8.5644 9.1967 9.1967 9.7699 9.7699 10.3705 10.3705 k = 0.5000-0.1757 0.4881 ( 2880 PWs) bands (ev): -7.6976 -7.6976 -7.2918 -7.2918 -7.0468 -7.0468 -5.1202 -5.1202 -5.0883 -5.0883 -5.0009 -5.0009 -0.2409 -0.2409 1.1107 1.1107 1.8886 1.8886 2.6662 2.6662 8.4780 8.4780 9.1891 9.1891 9.7317 9.7317 10.4115 10.4115 k = 0.5000-0.1632 0.4970 ( 2878 PWs) bands (ev): -7.6940 -7.6940 -7.2920 -7.2920 -7.0490 -7.0490 -5.1204 -5.1204 -5.0890 -5.0890 -5.0028 -5.0028 -0.2736 -0.2736 1.1277 1.1277 1.8848 1.8848 2.7357 2.7357 8.3825 8.3825 9.1789 9.1789 9.6942 9.6942 10.4668 10.4668 k = 0.5000-0.1506 0.5059 ( 2878 PWs) bands (ev): -7.6903 -7.6903 -7.2921 -7.2921 -7.0512 -7.0512 -5.1206 -5.1206 -5.0898 -5.0898 -5.0048 -5.0048 -0.3057 -0.3057 1.1457 1.1457 1.8770 1.8770 2.8112 2.8112 8.2789 8.2789 9.1683 9.1683 9.6580 9.6580 10.5346 10.5346 k = 0.5000-0.1381 0.5147 ( 2882 PWs) bands (ev): -7.6866 -7.6866 -7.2923 -7.2923 -7.0536 -7.0536 -5.1209 -5.1209 -5.0906 -5.0906 -5.0067 -5.0067 -0.3367 -0.3367 1.1645 1.1645 1.8658 1.8658 2.8911 2.8911 8.1690 8.1690 9.1592 9.1592 9.6231 9.6231 10.6131 10.6131 k = 0.5000-0.1255 0.5236 ( 2884 PWs) bands (ev): -7.6828 -7.6828 -7.2925 -7.2925 -7.0559 -7.0559 -5.1211 -5.1211 -5.0915 -5.0915 -5.0086 -5.0086 -0.3662 -0.3662 1.1840 1.1840 1.8517 1.8517 2.9737 2.9737 8.0554 8.0554 9.1530 9.1530 9.5891 9.5891 10.7009 10.7009 k = 0.5000-0.1130 0.5325 ( 2880 PWs) bands (ev): -7.6792 -7.6792 -7.2926 -7.2926 -7.0582 -7.0582 -5.1214 -5.1214 -5.0923 -5.0923 -5.0104 -5.0104 -0.3937 -0.3937 1.2040 1.2040 1.8355 1.8355 3.0571 3.0571 7.9408 7.9408 9.1503 9.1503 9.5557 9.5557 10.7969 10.7969 k = 0.5000-0.1004 0.5414 ( 2878 PWs) bands (ev): -7.6756 -7.6756 -7.2928 -7.2928 -7.0604 -7.0604 -5.1216 -5.1216 -5.0932 -5.0932 -5.0120 -5.0120 -0.4190 -0.4190 1.2242 1.2242 1.8178 1.8178 3.1397 3.1397 7.8278 7.8278 9.1512 9.1512 9.5229 9.5229 10.9001 10.9001 k = 0.5000-0.0879 0.5502 ( 2872 PWs) bands (ev): -7.6723 -7.6723 -7.2929 -7.2929 -7.0625 -7.0625 -5.1219 -5.1219 -5.0939 -5.0939 -5.0135 -5.0135 -0.4419 -0.4419 1.2443 1.2443 1.7992 1.7992 3.2194 3.2194 7.7194 7.7194 9.1559 9.1559 9.4904 9.4904 11.0093 11.0093 k = 0.5000-0.0753 0.5591 ( 2872 PWs) bands (ev): -7.6692 -7.6692 -7.2931 -7.2931 -7.0644 -7.0644 -5.1221 -5.1221 -5.0947 -5.0947 -5.0149 -5.0149 -0.4620 -0.4620 1.2639 1.2639 1.7804 1.7804 3.2943 3.2943 7.6182 7.6182 9.1641 9.1641 9.4584 9.4584 11.1239 11.1239 k = 0.5000-0.0628 0.5680 ( 2876 PWs) bands (ev): -7.6665 -7.6665 -7.2932 -7.2932 -7.0661 -7.0661 -5.1223 -5.1223 -5.0954 -5.0954 -5.0160 -5.0160 -0.4794 -0.4794 1.2825 1.2825 1.7622 1.7622 3.3626 3.3626 7.5269 7.5269 9.1755 9.1755 9.4271 9.4271 11.2428 11.2428 k = 0.5000-0.0502 0.5769 ( 2876 PWs) bands (ev): -7.6642 -7.6642 -7.2933 -7.2933 -7.0676 -7.0676 -5.1225 -5.1225 -5.0959 -5.0959 -5.0170 -5.0170 -0.4937 -0.4937 1.2994 1.2994 1.7453 1.7453 3.4220 3.4220 7.4479 7.4479 9.1898 9.1898 9.3966 9.3966 11.3648 11.3648 k = 0.5000-0.0377 0.5857 ( 2868 PWs) bands (ev): -7.6623 -7.6623 -7.2934 -7.2934 -7.0687 -7.0687 -5.1227 -5.1227 -5.0964 -5.0964 -5.0178 -5.0178 -0.5050 -0.5050 1.3139 1.3139 1.7307 1.7307 3.4707 3.4707 7.3836 7.3836 9.2066 9.2066 9.3673 9.3673 11.4876 11.4876 k = 0.5000-0.0251 0.5946 ( 2860 PWs) bands (ev): -7.6610 -7.6610 -7.2934 -7.2934 -7.0696 -7.0696 -5.1228 -5.1228 -5.0967 -5.0967 -5.0183 -5.0183 -0.5130 -0.5130 1.3252 1.3252 1.7193 1.7193 3.5070 3.5070 7.3360 7.3360 9.2249 9.2249 9.3400 9.3400 11.6064 11.6064 k = 0.5000-0.0126 0.6035 ( 2872 PWs) bands (ev): -7.6601 -7.6601 -7.2935 -7.2935 -7.0701 -7.0701 -5.1229 -5.1229 -5.0969 -5.0969 -5.0186 -5.0186 -0.5179 -0.5179 1.3324 1.3324 1.7120 1.7120 3.5293 3.5293 7.3068 7.3068 9.2428 9.2428 9.3169 9.3169 11.7076 11.7076 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0703 -7.0703 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5196 -0.5196 1.3348 1.3348 1.7095 1.7095 3.5369 3.5369 7.2970 7.2970 9.2522 9.2522 9.3057 9.3057 11.7534 11.7534 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0703 -7.0703 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5196 -0.5196 1.3348 1.3348 1.7095 1.7095 3.5369 3.5369 7.2970 7.2970 9.2522 9.2522 9.3057 9.3057 11.7534 11.7534 k = 0.4926 0.0127 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0704 -7.0704 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5200 -0.5200 1.3351 1.3351 1.7124 1.7124 3.5335 3.5335 7.3005 7.3005 9.2441 9.2441 9.3120 9.3120 11.7308 11.7308 k = 0.4853 0.0255 0.6124 ( 2866 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0706 -7.0706 -5.1229 -5.1229 -5.0969 -5.0969 -5.0190 -5.0190 -0.5213 -0.5213 1.3352 1.3352 1.7215 1.7215 3.5234 3.5234 7.3112 7.3112 9.2248 9.2248 9.3262 9.3262 11.6727 11.6727 k = 0.4779 0.0382 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0709 -7.0709 -5.1229 -5.1229 -5.0968 -5.0968 -5.0194 -5.0194 -0.5233 -0.5233 1.3347 1.3347 1.7373 1.7373 3.5064 3.5064 7.3288 7.3288 9.2002 9.2002 9.3430 9.3430 11.5950 11.5950 k = 0.4706 0.0509 0.6124 ( 2878 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0714 -7.0714 -5.1230 -5.1230 -5.0966 -5.0966 -5.0198 -5.0198 -0.5261 -0.5261 1.3332 1.3332 1.7598 1.7598 3.4829 3.4829 7.3531 7.3531 9.1727 9.1727 9.3603 9.3603 11.5075 11.5075 k = 0.4632 0.0637 0.6124 ( 2875 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0719 -7.0719 -5.1230 -5.1230 -5.0963 -5.0963 -5.0203 -5.0203 -0.5293 -0.5293 1.3306 1.3306 1.7889 1.7889 3.4531 3.4531 7.3834 7.3834 9.1435 9.1435 9.3776 9.3776 11.4151 11.4151 k = 0.4559 0.0764 0.6124 ( 2874 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0724 -7.0724 -5.1230 -5.1230 -5.0961 -5.0961 -5.0209 -5.0209 -0.5330 -0.5330 1.3269 1.3269 1.8239 1.8239 3.4176 3.4176 7.4192 7.4192 9.1134 9.1134 9.3943 9.3943 11.3205 11.3205 k = 0.4485 0.0891 0.6124 ( 2876 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0730 -7.0730 -5.1231 -5.1231 -5.0957 -5.0957 -5.0216 -5.0216 -0.5369 -0.5369 1.3224 1.3224 1.8642 1.8642 3.3769 3.3769 7.4594 7.4594 9.0830 9.0830 9.4103 9.4103 11.2259 11.2259 k = 0.4412 0.1019 0.6124 ( 2872 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0736 -7.0736 -5.1231 -5.1231 -5.0954 -5.0954 -5.0222 -5.0222 -0.5410 -0.5410 1.3175 1.3175 1.9089 1.9089 3.3318 3.3318 7.5031 7.5031 9.0528 9.0528 9.4254 9.4254 11.1331 11.1331 k = 0.4338 0.1146 0.6124 ( 2871 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0742 -7.0742 -5.1232 -5.1232 -5.0950 -5.0950 -5.0229 -5.0229 -0.5450 -0.5450 1.3123 1.3123 1.9571 1.9571 3.2831 3.2831 7.5490 7.5490 9.0233 9.0233 9.4395 9.4395 11.0436 11.0436 k = 0.4265 0.1274 0.6124 ( 2877 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0747 -7.0747 -5.1232 -5.1232 -5.0946 -5.0946 -5.0235 -5.0235 -0.5489 -0.5489 1.3072 1.3072 2.0075 2.0075 3.2321 3.2321 7.5957 7.5957 8.9950 8.9950 9.4525 9.4525 10.9591 10.9591 k = 0.4191 0.1401 0.6124 ( 2879 PWs) bands (ev): -7.6602 -7.6602 -7.2932 -7.2932 -7.0753 -7.0753 -5.1233 -5.1233 -5.0943 -5.0943 -5.0242 -5.0242 -0.5526 -0.5526 1.3024 1.3024 2.0591 2.0591 3.1799 3.1799 7.6417 7.6417 8.9684 8.9684 9.4642 9.4642 10.8813 10.8813 k = 0.4118 0.1528 0.6124 ( 2873 PWs) bands (ev): -7.6602 -7.6602 -7.2932 -7.2932 -7.0757 -7.0757 -5.1233 -5.1233 -5.0939 -5.0939 -5.0247 -5.0247 -0.5559 -0.5559 1.2981 1.2981 2.1101 2.1101 3.1281 3.1281 7.6853 7.6853 8.9440 8.9440 9.4746 9.4746 10.8117 10.8117 k = 0.4044 0.1656 0.6124 ( 2873 PWs) bands (ev): -7.6602 -7.6602 -7.2931 -7.2931 -7.0761 -7.0761 -5.1234 -5.1234 -5.0936 -5.0936 -5.0252 -5.0252 -0.5587 -0.5587 1.2944 1.2944 2.1585 2.1585 3.0790 3.0790 7.7246 7.7246 8.9225 8.9225 9.4833 9.4833 10.7520 10.7520 k = 0.3971 0.1783 0.6124 ( 2872 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0764 -7.0764 -5.1234 -5.1234 -5.0934 -5.0934 -5.0256 -5.0256 -0.5609 -0.5609 1.2914 1.2914 2.2019 2.2019 3.0350 3.0350 7.7578 7.7578 8.9047 8.9047 9.4904 9.4904 10.7038 10.7038 k = 0.3897 0.1910 0.6124 ( 2872 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0766 -7.0766 -5.1235 -5.1235 -5.0932 -5.0932 -5.0259 -5.0259 -0.5626 -0.5626 1.2892 1.2892 2.2369 2.2369 2.9994 2.9994 7.7831 7.7831 8.8911 8.8911 9.4956 9.4956 10.6682 10.6682 k = 0.3824 0.2038 0.6124 ( 2874 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0261 -5.0261 -0.5636 -0.5636 1.2879 1.2879 2.2600 2.2600 2.9760 2.9760 7.7989 7.7989 8.8827 8.8827 9.4988 9.4988 10.6464 10.6464 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.3673 0.2121 0.5999 ( 2878 PWs) bands (ev): -7.6546 -7.6546 -7.2933 -7.2933 -7.0822 -7.0822 -5.1241 -5.1241 -5.0937 -5.0937 -5.0301 -5.0301 -0.6022 -0.6022 1.3161 1.3161 2.3092 2.3092 3.0293 3.0293 7.7080 7.7080 8.7913 8.7913 9.4614 9.4614 10.7605 10.7605 k = 0.3597 0.2077 0.5874 ( 2874 PWs) bands (ev): -7.6488 -7.6488 -7.2935 -7.2935 -7.0880 -7.0880 -5.1248 -5.1248 -5.0944 -5.0944 -5.0341 -5.0341 -0.6386 -0.6386 1.3459 1.3459 2.3507 2.3507 3.0922 3.0922 7.6122 7.6122 8.7017 8.7017 9.4234 9.4234 10.8909 10.8909 k = 0.3520 0.2033 0.5749 ( 2878 PWs) bands (ev): -7.6429 -7.6429 -7.2937 -7.2937 -7.0941 -7.0941 -5.1255 -5.1255 -5.0951 -5.0951 -5.0382 -5.0382 -0.6731 -0.6731 1.3766 1.3766 2.3924 2.3924 3.1559 3.1559 7.5172 7.5172 8.6122 8.6122 9.3859 9.3859 11.0293 11.0293 k = 0.3444 0.1988 0.5624 ( 2882 PWs) bands (ev): -7.6371 -7.6371 -7.2939 -7.2939 -7.1006 -7.1006 -5.1262 -5.1262 -5.0957 -5.0957 -5.0423 -5.0423 -0.7053 -0.7053 1.4083 1.4083 2.4342 2.4342 3.2203 3.2203 7.4236 7.4236 8.5238 8.5238 9.3492 9.3492 11.1750 11.1750 k = 0.3367 0.1944 0.5499 ( 2884 PWs) bands (ev): -7.6314 -7.6314 -7.2941 -7.2941 -7.1075 -7.1075 -5.1270 -5.1270 -5.0964 -5.0964 -5.0464 -5.0464 -0.7351 -0.7351 1.4409 1.4409 2.4761 2.4761 3.2848 3.2848 7.3318 7.3318 8.4376 8.4376 9.3132 9.3132 11.3276 11.3276 k = 0.3291 0.1900 0.5374 ( 2882 PWs) bands (ev): -7.6257 -7.6257 -7.2943 -7.2943 -7.1147 -7.1147 -5.1278 -5.1278 -5.0970 -5.0970 -5.0506 -5.0506 -0.7624 -0.7624 1.4742 1.4742 2.5178 2.5178 3.3492 3.3492 7.2422 7.2422 8.3541 8.3541 9.2782 9.2782 11.4863 11.4863 k = 0.3214 0.1856 0.5249 ( 2878 PWs) bands (ev): -7.6202 -7.6202 -7.2945 -7.2945 -7.1222 -7.1222 -5.1285 -5.1285 -5.0976 -5.0976 -5.0547 -5.0547 -0.7870 -0.7870 1.5082 1.5082 2.5592 2.5592 3.4131 3.4131 7.1555 7.1555 8.2740 8.2740 9.2442 9.2442 11.6504 11.6504 k = 0.3138 0.1812 0.5124 ( 2886 PWs) bands (ev): -7.6150 -7.6150 -7.2947 -7.2947 -7.1300 -7.1300 -5.1293 -5.1293 -5.0982 -5.0982 -5.0587 -5.0587 -0.8087 -0.8087 1.5428 1.5428 2.6001 2.6001 3.4761 3.4761 7.0720 7.0720 8.1979 8.1979 9.2116 9.2116 11.8190 11.8190 k = 0.3061 0.1767 0.4999 ( 2886 PWs) bands (ev): -7.6099 -7.6099 -7.2949 -7.2949 -7.1381 -7.1381 -5.1301 -5.1301 -5.0988 -5.0988 -5.0627 -5.0627 -0.8274 -0.8274 1.5778 1.5778 2.6403 2.6403 3.5377 3.5377 6.9923 6.9923 8.1263 8.1263 9.1804 9.1804 11.9904 11.9904 k = 0.2985 0.1723 0.4874 ( 2890 PWs) bands (ev): -7.6052 -7.6052 -7.2951 -7.2951 -7.1465 -7.1465 -5.1308 -5.1308 -5.0994 -5.0994 -5.0665 -5.0665 -0.8432 -0.8432 1.6132 1.6132 2.6796 2.6796 3.5975 3.5975 6.9169 6.9169 8.0598 8.0598 9.1510 9.1510 12.1614 12.1614 k = 0.2908 0.1679 0.4749 ( 2888 PWs) bands (ev): -7.6008 -7.6008 -7.2953 -7.2953 -7.1550 -7.1550 -5.1315 -5.1315 -5.1000 -5.1000 -5.0703 -5.0703 -0.8558 -0.8558 1.6488 1.6488 2.7178 2.7178 3.6549 3.6549 6.8464 6.8464 7.9987 7.9987 9.1234 9.1234 12.3238 12.3238 k = 0.2832 0.1635 0.4624 ( 2880 PWs) bands (ev): -7.5969 -7.5969 -7.2955 -7.2955 -7.1638 -7.1638 -5.1321 -5.1321 -5.1007 -5.1007 -5.0738 -5.0738 -0.8653 -0.8653 1.6845 1.6845 2.7548 2.7548 3.7094 3.7094 6.7814 6.7814 7.9434 7.9434 9.0978 9.0978 12.4503 12.4503 k = 0.2755 0.1591 0.4499 ( 2880 PWs) bands (ev): -7.5934 -7.5934 -7.2956 -7.2956 -7.1726 -7.1726 -5.1328 -5.1328 -5.1013 -5.1013 -5.0773 -5.0773 -0.8716 -0.8716 1.7201 1.7201 2.7902 2.7902 3.7603 3.7603 6.7226 6.7226 7.8945 7.8945 9.0746 9.0746 12.4855 12.4855 k = 0.2679 0.1546 0.4374 ( 2880 PWs) bands (ev): -7.5905 -7.5905 -7.2958 -7.2958 -7.1815 -7.1815 -5.1333 -5.1333 -5.1020 -5.1020 -5.0805 -5.0805 -0.8746 -0.8746 1.7556 1.7556 2.8239 2.8239 3.8071 3.8071 6.6706 6.6706 7.8522 7.8522 9.0538 9.0538 12.4418 12.4418 k = 0.2602 0.1502 0.4249 ( 2872 PWs) bands (ev): -7.5881 -7.5881 -7.2960 -7.2960 -7.1904 -7.1904 -5.1338 -5.1338 -5.1028 -5.1028 -5.0835 -5.0835 -0.8745 -0.8745 1.7908 1.7908 2.8557 2.8557 3.8489 3.8489 6.6262 6.6262 7.8169 7.8169 9.0356 9.0356 12.3711 12.3711 k = 0.2526 0.1458 0.4124 ( 2878 PWs) bands (ev): -7.5863 -7.5863 -7.2961 -7.2961 -7.1993 -7.1993 -5.1342 -5.1342 -5.1035 -5.1035 -5.0863 -5.0863 -0.8711 -0.8711 1.8255 1.8255 2.8854 2.8854 3.8853 3.8853 6.5899 6.5899 7.7888 7.7888 9.0201 9.0201 12.2929 12.2929 k = 0.2449 0.1414 0.3999 ( 2878 PWs) bands (ev): -7.5853 -7.5853 -7.2962 -7.2962 -7.2080 -7.2080 -5.1345 -5.1345 -5.1044 -5.1044 -5.0890 -5.0890 -0.8644 -0.8644 1.8596 1.8596 2.9129 2.9129 3.9156 3.9156 6.5624 6.5624 7.7684 7.7684 9.0077 9.0077 12.2127 12.2127 k = 0.2372 0.1370 0.3874 ( 2874 PWs) bands (ev): -7.5849 -7.5849 -7.2963 -7.2963 -7.2165 -7.2165 -5.1348 -5.1348 -5.1052 -5.1052 -5.0913 -5.0913 -0.8546 -0.8546 1.8929 1.8929 2.9382 2.9382 3.9392 3.9392 6.5443 6.5443 7.7557 7.7557 8.9984 8.9984 12.1327 12.1327 k = 0.2296 0.1326 0.3749 ( 2866 PWs) bands (ev): -7.5853 -7.5853 -7.2964 -7.2964 -7.2247 -7.2247 -5.1349 -5.1349 -5.1061 -5.1061 -5.0935 -5.0935 -0.8417 -0.8417 1.9253 1.9253 2.9610 2.9610 3.9557 3.9557 6.5359 6.5359 7.7510 7.7510 8.9924 8.9924 12.0538 12.0538 k = 0.2219 0.1281 0.3624 ( 2864 PWs) bands (ev): -7.5866 -7.5866 -7.2965 -7.2965 -7.2326 -7.2326 -5.1350 -5.1350 -5.1071 -5.1071 -5.0954 -5.0954 -0.8256 -0.8256 1.9565 1.9565 2.9814 2.9814 3.9649 3.9649 6.5374 6.5374 7.7545 7.7545 8.9897 8.9897 11.9766 11.9766 k = 0.2143 0.1237 0.3499 ( 2874 PWs) bands (ev): -7.5886 -7.5886 -7.2966 -7.2966 -7.2401 -7.2401 -5.1349 -5.1349 -5.1081 -5.1081 -5.0971 -5.0971 -0.8066 -0.8066 1.9864 1.9864 2.9994 2.9994 3.9666 3.9666 6.5491 6.5491 7.7660 7.7660 8.9907 8.9907 11.9015 11.9015 k = 0.2066 0.1193 0.3374 ( 2876 PWs) bands (ev): -7.5915 -7.5915 -7.2967 -7.2967 -7.2471 -7.2471 -5.1348 -5.1348 -5.1092 -5.1092 -5.0986 -5.0986 -0.7846 -0.7846 2.0149 2.0149 3.0151 3.0151 3.9611 3.9611 6.5705 6.5705 7.7858 7.7858 8.9952 8.9952 11.8287 11.8287 k = 0.1990 0.1149 0.3249 ( 2872 PWs) bands (ev): -7.5953 -7.5953 -7.2968 -7.2968 -7.2535 -7.2535 -5.1346 -5.1346 -5.1102 -5.1102 -5.1000 -5.1000 -0.7598 -0.7598 2.0417 2.0417 3.0285 3.0285 3.9486 3.9486 6.6015 6.6015 7.8138 7.8138 9.0036 9.0036 11.7583 11.7583 k = 0.1913 0.1105 0.3124 ( 2872 PWs) bands (ev): -7.5998 -7.5998 -7.2968 -7.2968 -7.2595 -7.2595 -5.1343 -5.1343 -5.1112 -5.1112 -5.1012 -5.1012 -0.7322 -0.7322 2.0667 2.0667 3.0397 3.0397 3.9295 3.9295 6.6415 6.6415 7.8498 7.8498 9.0158 9.0158 11.6906 11.6906 k = 0.1837 0.1060 0.2999 ( 2868 PWs) bands (ev): -7.6051 -7.6051 -7.2968 -7.2968 -7.2649 -7.2649 -5.1339 -5.1339 -5.1121 -5.1121 -5.1024 -5.1024 -0.7021 -0.7021 2.0897 2.0897 3.0491 3.0491 3.9044 3.9044 6.6899 6.6899 7.8938 7.8938 9.0320 9.0320 11.6257 11.6257 k = 0.1760 0.1016 0.2874 ( 2856 PWs) bands (ev): -7.6111 -7.6111 -7.2969 -7.2969 -7.2697 -7.2697 -5.1334 -5.1334 -5.1130 -5.1130 -5.1034 -5.1034 -0.6695 -0.6695 2.1104 2.1104 3.0567 3.0567 3.8741 3.8741 6.7459 6.7459 7.9456 7.9456 9.0522 9.0522 11.5638 11.5638 k = 0.1684 0.0972 0.2749 ( 2848 PWs) bands (ev): -7.6178 -7.6178 -7.2969 -7.2969 -7.2739 -7.2739 -5.1329 -5.1329 -5.1138 -5.1138 -5.1043 -5.1043 -0.6346 -0.6346 2.1289 2.1289 3.0628 3.0628 3.8392 3.8392 6.8087 6.8087 8.0049 8.0049 9.0764 9.0764 11.5049 11.5049 k = 0.1607 0.0928 0.2624 ( 2852 PWs) bands (ev): -7.6250 -7.6250 -7.2969 -7.2969 -7.2777 -7.2777 -5.1322 -5.1322 -5.1146 -5.1146 -5.1053 -5.1053 -0.5976 -0.5976 2.1449 2.1449 3.0677 3.0677 3.8005 3.8005 6.8775 6.8775 8.0716 8.0716 9.1047 9.1047 11.4493 11.4493 k = 0.1531 0.0884 0.2499 ( 2856 PWs) bands (ev): -7.6327 -7.6327 -7.2969 -7.2969 -7.2809 -7.2809 -5.1316 -5.1316 -5.1152 -5.1152 -5.1061 -5.1061 -0.5586 -0.5586 2.1583 2.1583 3.0715 3.0715 3.7586 3.7586 6.9514 6.9514 8.1452 8.1452 9.1370 9.1370 11.3970 11.3970 k = 0.1454 0.0840 0.2375 ( 2850 PWs) bands (ev): -7.6408 -7.6408 -7.2969 -7.2969 -7.2837 -7.2837 -5.1308 -5.1308 -5.1158 -5.1158 -5.1069 -5.1069 -0.5178 -0.5178 2.1690 2.1690 3.0746 3.0746 3.7144 3.7144 7.0296 7.0296 8.2256 8.2256 9.1734 9.1734 11.3481 11.3481 k = 0.1378 0.0795 0.2250 ( 2854 PWs) bands (ev): -7.6492 -7.6492 -7.2969 -7.2969 -7.2860 -7.2860 -5.1301 -5.1301 -5.1164 -5.1164 -5.1077 -5.1077 -0.4756 -0.4756 2.1769 2.1769 3.0770 3.0770 3.6684 3.6684 7.1112 7.1112 8.3123 8.3123 9.2138 9.2138 11.3029 11.3029 k = 0.1301 0.0751 0.2125 ( 2854 PWs) bands (ev): -7.6578 -7.6578 -7.2968 -7.2968 -7.2880 -7.2880 -5.1293 -5.1293 -5.1168 -5.1168 -5.1084 -5.1084 -0.4321 -0.4321 2.1821 2.1821 3.0791 3.0791 3.6214 3.6214 7.1955 7.1955 8.4050 8.4050 9.2581 9.2581 11.2613 11.2613 k = 0.1224 0.0707 0.2000 ( 2852 PWs) bands (ev): -7.6664 -7.6664 -7.2968 -7.2968 -7.2896 -7.2896 -5.1284 -5.1284 -5.1172 -5.1172 -5.1091 -5.1091 -0.3876 -0.3876 2.1845 2.1845 3.0809 3.0809 3.5738 3.5738 7.2816 7.2816 8.5034 8.5034 9.3062 9.3062 11.2236 11.2236 k = 0.1148 0.0663 0.1875 ( 2856 PWs) bands (ev): -7.6750 -7.6750 -7.2968 -7.2968 -7.2910 -7.2910 -5.1276 -5.1276 -5.1176 -5.1176 -5.1098 -5.1098 -0.3424 -0.3424 2.1842 2.1842 3.0826 3.0826 3.5264 3.5264 7.3687 7.3687 8.6070 8.6070 9.3579 9.3579 11.1898 11.1898 k = 0.1071 0.0619 0.1750 ( 2852 PWs) bands (ev): -7.6835 -7.6835 -7.2967 -7.2967 -7.2921 -7.2921 -5.1267 -5.1267 -5.1179 -5.1179 -5.1104 -5.1104 -0.2968 -0.2968 2.1812 2.1812 3.0844 3.0844 3.4795 3.4795 7.4559 7.4559 8.7153 8.7153 9.4129 9.4129 11.1599 11.1599 k = 0.0995 0.0574 0.1625 ( 2846 PWs) bands (ev): -7.6917 -7.6917 -7.2966 -7.2966 -7.2930 -7.2930 -5.1259 -5.1259 -5.1181 -5.1181 -5.1110 -5.1110 -0.2511 -0.2511 2.1759 2.1759 3.0861 3.0861 3.4338 3.4338 7.5425 7.5425 8.8280 8.8280 9.4711 9.4711 11.1341 11.1341 k = 0.0918 0.0530 0.1500 ( 2842 PWs) bands (ev): -7.6997 -7.6997 -7.2966 -7.2966 -7.2937 -7.2937 -5.1251 -5.1251 -5.1184 -5.1184 -5.1115 -5.1115 -0.2059 -0.2059 2.1683 2.1683 3.0880 3.0880 3.3897 3.3897 7.6275 7.6275 8.9443 8.9443 9.5320 9.5320 11.1124 11.1124 k = 0.0842 0.0486 0.1375 ( 2838 PWs) bands (ev): -7.7073 -7.7073 -7.2965 -7.2965 -7.2943 -7.2943 -5.1243 -5.1243 -5.1185 -5.1185 -5.1120 -5.1120 -0.1614 -0.1614 2.1589 2.1589 3.0899 3.0899 3.3476 3.3476 7.7101 7.7101 9.0639 9.0639 9.5952 9.5952 11.0946 11.0946 k = 0.0765 0.0442 0.1250 ( 2838 PWs) bands (ev): -7.7145 -7.7145 -7.2965 -7.2965 -7.2947 -7.2947 -5.1235 -5.1235 -5.1187 -5.1187 -5.1124 -5.1124 -0.1181 -0.1181 2.1478 2.1478 3.0919 3.0919 3.3080 3.3080 7.7894 7.7894 9.1858 9.1858 9.6600 9.6600 11.0808 11.0808 k = 0.0689 0.0398 0.1125 ( 2830 PWs) bands (ev): -7.7212 -7.7212 -7.2964 -7.2964 -7.2950 -7.2950 -5.1228 -5.1228 -5.1188 -5.1188 -5.1128 -5.1128 -0.0766 -0.0766 2.1354 2.1354 3.0939 3.0939 3.2712 3.2712 7.8646 7.8646 9.3093 9.3093 9.7257 9.7257 11.0705 11.0705 k = 0.0612 0.0353 0.1000 ( 2834 PWs) bands (ev): -7.7274 -7.7274 -7.2963 -7.2963 -7.2953 -7.2953 -5.1221 -5.1221 -5.1190 -5.1190 -5.1132 -5.1132 -0.0373 -0.0373 2.1223 2.1223 3.0959 3.0959 3.2375 3.2375 7.9346 7.9346 9.4332 9.4332 9.7914 9.7914 11.0636 11.0636 k = 0.0536 0.0309 0.0875 ( 2830 PWs) bands (ev): -7.7329 -7.7329 -7.2962 -7.2962 -7.2955 -7.2955 -5.1215 -5.1215 -5.1191 -5.1191 -5.1135 -5.1135 -0.0008 -0.0008 2.1090 2.1090 3.0977 3.0977 3.2072 3.2072 7.9988 7.9988 9.5562 9.5562 9.8559 9.8559 11.0594 11.0594 k = 0.0459 0.0265 0.0750 ( 2829 PWs) bands (ev): -7.7378 -7.7378 -7.2962 -7.2962 -7.2957 -7.2957 -5.1209 -5.1209 -5.1191 -5.1191 -5.1138 -5.1138 0.0324 0.0324 2.0958 2.0958 3.0995 3.0995 3.1806 3.1806 8.0563 8.0563 9.6763 9.6763 9.9178 9.9178 11.0574 11.0574 k = 0.0383 0.0221 0.0625 ( 2837 PWs) bands (ev): -7.7420 -7.7420 -7.2961 -7.2961 -7.2958 -7.2958 -5.1205 -5.1205 -5.1192 -5.1192 -5.1140 -5.1140 0.0616 0.0616 2.0835 2.0835 3.1011 3.1011 3.1577 3.1577 8.1063 8.1063 9.7913 9.7913 9.9755 9.9755 11.0568 11.0568 k = 0.0306 0.0177 0.0500 ( 2841 PWs) bands (ev): -7.7454 -7.7454 -7.2961 -7.2961 -7.2959 -7.2959 -5.1201 -5.1201 -5.1193 -5.1193 -5.1142 -5.1142 0.0865 0.0865 2.0724 2.0724 3.1025 3.1025 3.1389 3.1389 8.1481 8.1481 9.8976 9.8976 10.0269 10.0269 11.0569 11.0569 k = 0.0230 0.0133 0.0375 ( 2841 PWs) bands (ev): -7.7482 -7.7482 -7.2960 -7.2960 -7.2959 -7.2959 -5.1198 -5.1198 -5.1193 -5.1193 -5.1143 -5.1143 0.1064 0.1064 2.0632 2.0632 3.1036 3.1036 3.1241 3.1241 8.1813 8.1813 9.9907 9.9907 10.0700 10.0700 11.0571 11.0571 k = 0.0153 0.0088 0.0250 ( 2857 PWs) bands (ev): -7.7502 -7.7502 -7.2960 -7.2960 -7.2960 -7.2960 -5.1196 -5.1196 -5.1194 -5.1194 -5.1144 -5.1144 0.1210 0.1210 2.0563 2.0563 3.1044 3.1044 3.1135 3.1135 8.2053 8.2053 10.0648 10.0648 10.1027 10.1027 11.0571 11.0571 k = 0.0077 0.0044 0.0125 ( 2865 PWs) bands (ev): -7.7513 -7.7513 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1194 -5.1194 -5.1145 -5.1145 0.1298 0.1298 2.0520 2.0520 3.1049 3.1049 3.1072 3.1072 8.2199 8.2199 10.1132 10.1132 10.1231 10.1231 11.0570 11.0576 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -7.7518 -7.7518 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1195 -5.1195 -5.1145 -5.1145 0.1328 0.1328 2.0506 2.0506 3.1050 3.1050 3.1050 3.1050 8.2248 8.2248 10.1301 10.1301 10.1301 10.1301 11.0570 11.0570 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -7.7518 -7.7518 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1195 -5.1195 -5.1145 -5.1145 0.1328 0.1328 2.0506 2.0506 3.1050 3.1050 3.1050 3.1050 8.2248 8.2248 10.1301 10.1301 10.1301 10.1301 11.0570 11.0570 k = 0.0125 0.0072 0.0051 ( 2870 PWs) bands (ev): -7.7513 -7.7513 -7.2960 -7.2960 -7.2960 -7.2960 -5.1195 -5.1195 -5.1194 -5.1194 -5.1145 -5.1145 0.1298 0.1298 2.0520 2.0520 3.1052 3.1052 3.1068 3.1068 8.2199 8.2199 10.1144 10.1144 10.1219 10.1219 11.0581 11.0607 k = 0.0250 0.0144 0.0102 ( 2858 PWs) bands (ev): -7.7502 -7.7502 -7.2960 -7.2960 -7.2960 -7.2960 -5.1196 -5.1196 -5.1194 -5.1194 -5.1144 -5.1144 0.1209 0.1209 2.0564 2.0564 3.1057 3.1057 3.1122 3.1122 8.2054 8.2054 10.0692 10.0692 10.0978 10.0978 11.0602 11.0602 k = 0.0375 0.0217 0.0153 ( 2846 PWs) bands (ev): -7.7482 -7.7482 -7.2961 -7.2961 -7.2959 -7.2959 -5.1198 -5.1198 -5.1193 -5.1193 -5.1143 -5.1143 0.1063 0.1063 2.0634 2.0634 3.1066 3.1066 3.1211 3.1211 8.1815 8.1815 9.9997 9.9997 10.0593 10.0593 11.0626 11.0626 k = 0.0500 0.0289 0.0204 ( 2840 PWs) bands (ev): -7.7454 -7.7454 -7.2961 -7.2961 -7.2959 -7.2959 -5.1201 -5.1201 -5.1193 -5.1193 -5.1142 -5.1142 0.0862 0.0862 2.0730 2.0730 3.1078 3.1078 3.1335 3.1335 8.1487 8.1487 9.9118 9.9118 10.0082 10.0082 11.0639 11.0639 k = 0.0625 0.0361 0.0255 ( 2828 PWs) bands (ev): -7.7419 -7.7419 -7.2961 -7.2961 -7.2958 -7.2958 -5.1205 -5.1205 -5.1192 -5.1192 -5.1140 -5.1140 0.0610 0.0610 2.0847 2.0847 3.1093 3.1093 3.1494 3.1494 8.1077 8.1077 9.8111 9.8111 9.9467 9.9467 11.0630 11.0631 k = 0.0750 0.0433 0.0306 ( 2822 PWs) bands (ev): -7.7377 -7.7377 -7.2962 -7.2962 -7.2957 -7.2957 -5.1209 -5.1209 -5.1192 -5.1192 -5.1138 -5.1138 0.0312 0.0312 2.0983 2.0983 3.1112 3.1112 3.1686 3.1686 8.0590 8.0590 9.7017 9.7017 9.8769 9.8769 11.0597 11.0597 k = 0.0875 0.0505 0.0357 ( 2827 PWs) bands (ev): -7.7327 -7.7327 -7.2963 -7.2963 -7.2956 -7.2956 -5.1215 -5.1215 -5.1191 -5.1191 -5.1135 -5.1135 -0.0029 -0.0029 2.1134 2.1134 3.1134 3.1134 3.1910 3.1910 8.0035 8.0035 9.5868 9.5868 9.8007 9.8007 11.0543 11.0543 k = 0.1000 0.0577 0.0408 ( 2830 PWs) bands (ev): -7.7270 -7.7270 -7.2964 -7.2964 -7.2955 -7.2955 -5.1221 -5.1221 -5.1190 -5.1190 -5.1133 -5.1133 -0.0408 -0.0408 2.1296 2.1296 3.1160 3.1160 3.2166 3.2166 7.9419 7.9419 9.4688 9.4688 9.7195 9.7195 11.0478 11.0478 k = 0.1125 0.0650 0.0459 ( 2830 PWs) bands (ev): -7.7207 -7.7207 -7.2965 -7.2965 -7.2954 -7.2954 -5.1229 -5.1229 -5.1189 -5.1189 -5.1129 -5.1129 -0.0819 -0.0819 2.1467 2.1467 3.1188 3.1188 3.2451 3.2451 7.8750 7.8750 9.3494 9.3494 9.6348 9.6348 11.0414 11.0414 k = 0.1250 0.0722 0.0510 ( 2836 PWs) bands (ev): -7.7137 -7.7137 -7.2967 -7.2967 -7.2953 -7.2953 -5.1236 -5.1236 -5.1188 -5.1188 -5.1126 -5.1126 -0.1257 -0.1257 2.1643 2.1643 3.1220 3.1220 3.2764 3.2764 7.8036 7.8036 9.2298 9.2298 9.5476 9.5476 11.0361 11.0361 k = 0.1375 0.0794 0.0561 ( 2836 PWs) bands (ev): -7.7061 -7.7061 -7.2968 -7.2968 -7.2951 -7.2951 -5.1245 -5.1245 -5.1187 -5.1187 -5.1122 -5.1122 -0.1719 -0.1719 2.1823 2.1823 3.1255 3.1255 3.3102 3.3102 7.7284 7.7284 9.1110 9.1110 9.4589 9.4589 11.0330 11.0330 k = 0.1500 0.0866 0.0612 ( 2836 PWs) bands (ev): -7.6979 -7.6979 -7.2969 -7.2969 -7.2950 -7.2950 -5.1254 -5.1254 -5.1186 -5.1186 -5.1118 -5.1118 -0.2200 -0.2200 2.2003 2.2003 3.1292 3.1292 3.3464 3.3464 7.6502 7.6502 8.9936 8.9936 9.3694 9.3694 11.0328 11.0328 k = 0.1625 0.0938 0.0663 ( 2836 PWs) bands (ev): -7.6893 -7.6893 -7.2971 -7.2971 -7.2948 -7.2948 -5.1264 -5.1264 -5.1184 -5.1184 -5.1114 -5.1114 -0.2695 -0.2695 2.2183 2.2183 3.1333 3.1333 3.3846 3.3846 7.5694 7.5694 8.8782 8.8782 9.2799 9.2799 11.0363 11.0363 k = 0.1750 0.1010 0.0714 ( 2860 PWs) bands (ev): -7.6801 -7.6801 -7.2973 -7.2973 -7.2947 -7.2947 -5.1274 -5.1274 -5.1183 -5.1183 -5.1109 -5.1109 -0.3201 -0.3201 2.2361 2.2361 3.1375 3.1375 3.4247 3.4247 7.4868 7.4868 8.7652 8.7652 9.1907 9.1907 11.0439 11.0439 k = 0.1875 0.1083 0.0765 ( 2869 PWs) bands (ev): -7.6705 -7.6705 -7.2974 -7.2974 -7.2946 -7.2946 -5.1285 -5.1285 -5.1182 -5.1182 -5.1105 -5.1105 -0.3714 -0.3714 2.2536 2.2536 3.1421 3.1421 3.4663 3.4663 7.4029 7.4029 8.6550 8.6550 9.1025 9.1025 11.0560 11.0560 k = 0.2000 0.1155 0.0816 ( 2866 PWs) bands (ev): -7.6606 -7.6606 -7.2976 -7.2976 -7.2944 -7.2944 -5.1295 -5.1295 -5.1180 -5.1180 -5.1100 -5.1100 -0.4230 -0.4230 2.2707 2.2707 3.1468 3.1468 3.5092 3.5092 7.3181 7.3181 8.5478 8.5478 9.0156 9.0156 11.0729 11.0729 k = 0.2125 0.1227 0.0868 ( 2866 PWs) bands (ev): -7.6503 -7.6503 -7.2978 -7.2978 -7.2942 -7.2942 -5.1307 -5.1307 -5.1179 -5.1179 -5.1095 -5.1095 -0.4748 -0.4748 2.2875 2.2875 3.1518 3.1518 3.5532 3.5532 7.2329 7.2329 8.4438 8.4438 8.9304 8.9304 11.0950 11.0950 k = 0.2250 0.1299 0.0919 ( 2866 PWs) bands (ev): -7.6397 -7.6397 -7.2980 -7.2980 -7.2940 -7.2940 -5.1318 -5.1318 -5.1177 -5.1177 -5.1090 -5.1090 -0.5263 -0.5263 2.3038 2.3038 3.1569 3.1569 3.5980 3.5980 7.1477 7.1477 8.3432 8.3432 8.8471 8.8471 11.1223 11.1223 k = 0.2375 0.1371 0.0970 ( 2875 PWs) bands (ev): -7.6290 -7.6290 -7.2982 -7.2982 -7.2938 -7.2938 -5.1330 -5.1330 -5.1176 -5.1176 -5.1085 -5.1085 -0.5773 -0.5773 2.3196 2.3196 3.1622 3.1622 3.6434 3.6434 7.0630 7.0630 8.2462 8.2462 8.7660 8.7660 11.1550 11.1550 k = 0.2500 0.1443 0.1021 ( 2872 PWs) bands (ev): -7.6181 -7.6181 -7.2983 -7.2983 -7.2937 -7.2937 -5.1341 -5.1341 -5.1174 -5.1174 -5.1080 -5.1080 -0.6276 -0.6276 2.3349 2.3349 3.1677 3.1677 3.6891 3.6891 6.9790 6.9790 8.1529 8.1529 8.6873 8.6873 11.1932 11.1932 k = 0.2625 0.1516 0.1072 ( 2878 PWs) bands (ev): -7.6071 -7.6071 -7.2985 -7.2985 -7.2935 -7.2935 -5.1353 -5.1353 -5.1172 -5.1172 -5.1075 -5.1075 -0.6769 -0.6769 2.3498 2.3498 3.1732 3.1732 3.7349 3.7349 6.8961 6.8961 8.0633 8.0633 8.6113 8.6113 11.2369 11.2369 k = 0.2750 0.1588 0.1123 ( 2878 PWs) bands (ev): -7.5961 -7.5961 -7.2987 -7.2987 -7.2933 -7.2933 -5.1365 -5.1365 -5.1171 -5.1171 -5.1070 -5.1070 -0.7250 -0.7250 2.3641 2.3641 3.1787 3.1787 3.7806 3.7806 6.8146 6.8146 7.9777 7.9777 8.5381 8.5381 11.2862 11.2862 k = 0.2875 0.1660 0.1174 ( 2878 PWs) bands (ev): -7.5852 -7.5852 -7.2989 -7.2989 -7.2931 -7.2931 -5.1376 -5.1376 -5.1169 -5.1169 -5.1065 -5.1065 -0.7716 -0.7716 2.3779 2.3779 3.1843 3.1843 3.8261 3.8261 6.7348 6.7348 7.8961 7.8961 8.4679 8.4679 11.3409 11.3409 k = 0.3000 0.1732 0.1225 ( 2878 PWs) bands (ev): -7.5744 -7.5744 -7.2991 -7.2991 -7.2929 -7.2929 -5.1388 -5.1388 -5.1167 -5.1167 -5.1060 -5.1060 -0.8167 -0.8167 2.3912 2.3912 3.1899 3.1899 3.8711 3.8711 6.6569 6.6569 7.8186 7.8186 8.4009 8.4009 11.4011 11.4011 k = 0.3125 0.1804 0.1276 ( 2887 PWs) bands (ev): -7.5638 -7.5638 -7.2993 -7.2993 -7.2928 -7.2928 -5.1399 -5.1399 -5.1166 -5.1166 -5.1056 -5.1056 -0.8599 -0.8599 2.4039 2.4039 3.1954 3.1954 3.9153 3.9153 6.5814 6.5814 7.7453 7.7453 8.3373 8.3373 11.4666 11.4666 k = 0.3250 0.1876 0.1327 ( 2887 PWs) bands (ev): -7.5535 -7.5535 -7.2994 -7.2994 -7.2926 -7.2926 -5.1409 -5.1409 -5.1164 -5.1164 -5.1052 -5.1052 -0.9012 -0.9012 2.4160 2.4160 3.2009 3.2009 3.9588 3.9588 6.5083 6.5083 7.6762 7.6762 8.2770 8.2770 11.5372 11.5372 k = 0.3375 0.1949 0.1378 ( 2890 PWs) bands (ev): -7.5436 -7.5436 -7.2996 -7.2996 -7.2925 -7.2925 -5.1420 -5.1420 -5.1163 -5.1163 -5.1048 -5.1048 -0.9404 -0.9404 2.4274 2.4274 3.2062 3.2062 4.0011 4.0011 6.4381 6.4381 7.6114 7.6114 8.2204 8.2204 11.6129 11.6129 k = 0.3500 0.2021 0.1429 ( 2884 PWs) bands (ev): -7.5340 -7.5340 -7.2997 -7.2997 -7.2923 -7.2923 -5.1429 -5.1429 -5.1161 -5.1161 -5.1044 -5.1044 -0.9773 -0.9773 2.4382 2.4382 3.2113 3.2113 4.0421 4.0421 6.3709 6.3709 7.5511 7.5511 8.1675 8.1675 11.6932 11.6932 k = 0.3625 0.2093 0.1480 ( 2875 PWs) bands (ev): -7.5249 -7.5249 -7.2999 -7.2999 -7.2922 -7.2922 -5.1439 -5.1439 -5.1160 -5.1160 -5.1040 -5.1040 -1.0117 -1.0117 2.4484 2.4484 3.2163 3.2163 4.0816 4.0816 6.3071 6.3071 7.4953 7.4953 8.1183 8.1183 11.7779 11.7779 k = 0.3750 0.2165 0.1531 ( 2875 PWs) bands (ev): -7.5163 -7.5163 -7.3000 -7.3000 -7.2921 -7.2921 -5.1447 -5.1447 -5.1159 -5.1159 -5.1036 -5.1036 -1.0437 -1.0437 2.4578 2.4578 3.2209 3.2209 4.1193 4.1193 6.2470 6.2470 7.4440 7.4440 8.0731 8.0731 11.8665 11.8665 k = 0.3875 0.2237 0.1582 ( 2875 PWs) bands (ev): -7.5084 -7.5084 -7.3002 -7.3002 -7.2920 -7.2920 -5.1455 -5.1455 -5.1158 -5.1158 -5.1033 -5.1033 -1.0729 -1.0729 2.4664 2.4664 3.2253 3.2253 4.1550 4.1550 6.1909 6.1909 7.3973 7.3973 8.0319 8.0319 11.9585 11.9585 k = 0.4000 0.2309 0.1633 ( 2869 PWs) bands (ev): -7.5011 -7.5011 -7.3003 -7.3003 -7.2919 -7.2919 -5.1463 -5.1463 -5.1157 -5.1157 -5.1030 -5.1030 -1.0994 -1.0994 2.4743 2.4743 3.2293 3.2293 4.1883 4.1883 6.1391 6.1391 7.3554 7.3554 7.9948 7.9948 12.0533 12.0533 k = 0.4125 0.2382 0.1684 ( 2869 PWs) bands (ev): -7.4945 -7.4945 -7.3004 -7.3004 -7.2918 -7.2918 -5.1469 -5.1469 -5.1156 -5.1156 -5.1028 -5.1028 -1.1230 -1.1230 2.4813 2.4813 3.2330 3.2330 4.2189 4.2189 6.0921 6.0921 7.3182 7.3182 7.9619 7.9619 12.1496 12.1496 k = 0.4250 0.2454 0.1735 ( 2872 PWs) bands (ev): -7.4887 -7.4887 -7.3005 -7.3005 -7.2917 -7.2917 -5.1475 -5.1475 -5.1155 -5.1155 -5.1026 -5.1026 -1.1436 -1.1436 2.4875 2.4875 3.2362 3.2362 4.2465 4.2465 6.0502 6.0502 7.2859 7.2859 7.9332 7.9332 12.2463 12.2463 k = 0.4375 0.2526 0.1786 ( 2872 PWs) bands (ev): -7.4837 -7.4837 -7.3005 -7.3005 -7.2916 -7.2916 -5.1480 -5.1480 -5.1154 -5.1154 -5.1024 -5.1024 -1.1612 -1.1612 2.4928 2.4928 3.2390 3.2390 4.2706 4.2706 6.0139 6.0139 7.2584 7.2584 7.9088 7.9088 12.3413 12.3413 k = 0.4500 0.2598 0.1837 ( 2872 PWs) bands (ev): -7.4796 -7.4796 -7.3006 -7.3006 -7.2916 -7.2916 -5.1484 -5.1484 -5.1153 -5.1153 -5.1022 -5.1022 -1.1757 -1.1757 2.4972 2.4972 3.2413 3.2413 4.2911 4.2911 5.9835 5.9835 7.2359 7.2359 7.8888 7.8888 12.4318 12.4318 k = 0.4625 0.2670 0.1888 ( 2890 PWs) bands (ev): -7.4763 -7.4763 -7.3007 -7.3007 -7.2916 -7.2916 -5.1487 -5.1487 -5.1153 -5.1153 -5.1021 -5.1021 -1.1870 -1.1870 2.5006 2.5006 3.2432 3.2432 4.3074 4.3074 5.9594 5.9594 7.2183 7.2183 7.8732 7.8732 12.5134 12.5134 k = 0.4750 0.2742 0.1939 ( 2893 PWs) bands (ev): -7.4740 -7.4740 -7.3007 -7.3007 -7.2916 -7.2916 -5.1490 -5.1490 -5.1153 -5.1153 -5.1021 -5.1021 -1.1951 -1.1951 2.5031 2.5031 3.2445 3.2445 4.3193 4.3193 5.9419 5.9419 7.2057 7.2057 7.8620 7.8620 12.5804 12.5804 k = 0.4875 0.2815 0.1990 ( 2884 PWs) bands (ev): -7.4726 -7.4726 -7.3007 -7.3007 -7.2915 -7.2915 -5.1491 -5.1491 -5.1153 -5.1153 -5.1020 -5.1020 -1.2000 -1.2000 2.5045 2.5045 3.2453 3.2453 4.3266 4.3266 5.9313 5.9313 7.1982 7.1982 7.8553 7.8553 12.6254 12.6254 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3007 -7.3007 -7.2915 -7.2915 -5.1492 -5.1492 -5.1152 -5.1152 -5.1020 -5.1020 -1.2016 -1.2016 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1957 7.1957 7.8530 7.8530 12.6414 12.6414 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3007 -7.3007 -7.2915 -7.2915 -5.1492 -5.1492 -5.1152 -5.1152 -5.1020 -5.1020 -1.2016 -1.2016 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1957 7.1957 7.8530 7.8530 12.6414 12.6414 k = 0.5045 0.2758 0.2114 ( 2884 PWs) bands (ev): -7.4731 -7.4731 -7.3002 -7.3002 -7.2909 -7.2909 -5.1490 -5.1490 -5.1151 -5.1151 -5.1020 -5.1020 -1.2005 -1.2005 2.5025 2.5025 3.2418 3.2418 4.3228 4.3228 5.9346 5.9346 7.2007 7.2007 7.8576 7.8576 12.6350 12.6350 k = 0.5089 0.2629 0.2187 ( 2890 PWs) bands (ev): -7.4761 -7.4761 -7.2990 -7.2990 -7.2889 -7.2889 -5.1486 -5.1486 -5.1148 -5.1148 -5.1019 -5.1019 -1.1972 -1.1972 2.4948 2.4948 3.2305 3.2305 4.3045 4.3045 5.9549 5.9549 7.2158 7.2158 7.8713 7.8713 12.6166 12.6166 k = 0.5134 0.2500 0.2260 ( 2890 PWs) bands (ev): -7.4807 -7.4807 -7.2979 -7.2979 -7.2849 -7.2849 -5.1478 -5.1478 -5.1142 -5.1142 -5.1018 -5.1018 -1.1917 -1.1917 2.4820 2.4820 3.2121 3.2121 4.2752 4.2752 5.9876 5.9876 7.2404 7.2404 7.8940 7.8940 12.5872 12.5872 k = 0.5179 0.2371 0.2333 ( 2884 PWs) bands (ev): -7.4868 -7.4868 -7.2972 -7.2972 -7.2788 -7.2788 -5.1468 -5.1468 -5.1134 -5.1134 -5.1017 -5.1017 -1.1841 -1.1841 2.4641 2.4641 3.1870 3.1870 4.2366 4.2366 6.0312 6.0312 7.2739 7.2739 7.9256 7.9256 12.5487 12.5487 k = 0.5223 0.2242 0.2406 ( 2882 PWs) bands (ev): -7.4940 -7.4940 -7.2968 -7.2968 -7.2712 -7.2712 -5.1456 -5.1456 -5.1123 -5.1123 -5.1015 -5.1015 -1.1742 -1.1742 2.4410 2.4410 3.1561 3.1561 4.1904 4.1904 6.0841 6.0841 7.3153 7.3153 7.9660 7.9660 12.5027 12.5027 k = 0.5268 0.2114 0.2479 ( 2878 PWs) bands (ev): -7.5020 -7.5020 -7.2965 -7.2965 -7.2624 -7.2624 -5.1442 -5.1442 -5.1110 -5.1110 -5.1013 -5.1013 -1.1622 -1.1622 2.4128 2.4128 3.1201 3.1201 4.1383 4.1383 6.1447 6.1447 7.3637 7.3637 8.0149 8.0149 12.4504 12.4504 k = 0.5312 0.1985 0.2552 ( 2876 PWs) bands (ev): -7.5106 -7.5106 -7.2962 -7.2962 -7.2529 -7.2529 -5.1426 -5.1426 -5.1094 -5.1094 -5.1010 -5.1010 -1.1482 -1.1482 2.3793 2.3793 3.0799 3.0799 4.0820 4.0820 6.2114 6.2114 7.4180 7.4180 8.0718 8.0718 12.3926 12.3926 k = 0.5357 0.1856 0.2624 ( 2874 PWs) bands (ev): -7.5196 -7.5196 -7.2961 -7.2961 -7.2427 -7.2427 -5.1410 -5.1410 -5.1075 -5.1075 -5.1005 -5.1005 -1.1320 -1.1320 2.3408 2.3408 3.0366 3.0366 4.0226 4.0226 6.2832 6.2832 7.4772 7.4772 8.1362 8.1362 12.3300 12.3300 k = 0.5402 0.1727 0.2697 ( 2880 PWs) bands (ev): -7.5288 -7.5288 -7.2959 -7.2959 -7.2322 -7.2322 -5.1395 -5.1395 -5.1054 -5.1054 -5.0998 -5.0998 -1.1138 -1.1138 2.2972 2.2972 2.9912 2.9912 3.9615 3.9615 6.3588 6.3588 7.5404 7.5404 8.2072 8.2072 12.2626 12.2626 k = 0.5446 0.1598 0.2770 ( 2881 PWs) bands (ev): -7.5381 -7.5381 -7.2958 -7.2958 -7.2215 -7.2215 -5.1379 -5.1379 -5.1035 -5.1035 -5.0985 -5.0985 -1.0937 -1.0937 2.2489 2.2489 2.9444 2.9444 3.8993 3.8993 6.4374 6.4374 7.6070 7.6070 8.2839 8.2839 12.1904 12.1904 k = 0.5491 0.1469 0.2843 ( 2881 PWs) bands (ev): -7.5473 -7.5473 -7.2956 -7.2956 -7.2107 -7.2107 -5.1364 -5.1364 -5.1021 -5.1021 -5.0963 -5.0963 -1.0716 -1.0716 2.1962 2.1962 2.8971 2.8971 3.8368 3.8368 6.5183 6.5183 7.6762 7.6762 8.3652 8.3652 12.1136 12.1136 k = 0.5536 0.1340 0.2916 ( 2883 PWs) bands (ev): -7.5565 -7.5565 -7.2955 -7.2955 -7.1999 -7.1999 -5.1350 -5.1350 -5.1012 -5.1012 -5.0931 -5.0931 -1.0478 -1.0478 2.1395 2.1395 2.8499 2.8499 3.7745 3.7745 6.6008 6.6008 7.7477 7.7477 8.4500 8.4500 12.0324 12.0324 k = 0.5580 0.1211 0.2989 ( 2885 PWs) bands (ev): -7.5655 -7.5655 -7.2953 -7.2953 -7.1892 -7.1892 -5.1337 -5.1337 -5.1006 -5.1006 -5.0894 -5.0894 -1.0222 -1.0222 2.0793 2.0793 2.8033 2.8033 3.7128 3.7128 6.6844 6.6844 7.8209 7.8209 8.5369 8.5369 11.9471 11.9471 k = 0.5625 0.1083 0.3062 ( 2885 PWs) bands (ev): -7.5743 -7.5743 -7.2952 -7.2952 -7.1787 -7.1787 -5.1326 -5.1326 -5.1001 -5.1001 -5.0852 -5.0852 -0.9949 -0.9949 2.0164 2.0164 2.7577 2.7577 3.6520 3.6520 6.7685 6.7685 7.8956 7.8956 8.6249 8.6249 11.8585 11.8585 k = 0.5670 0.0954 0.3135 ( 2883 PWs) bands (ev): -7.5828 -7.5828 -7.2950 -7.2950 -7.1684 -7.1684 -5.1315 -5.1315 -5.0995 -5.0995 -5.0807 -5.0807 -0.9662 -0.9662 1.9516 1.9516 2.7132 2.7132 3.5923 3.5923 6.8528 6.8528 7.9714 7.9714 8.7127 8.7127 11.7672 11.7672 k = 0.5714 0.0825 0.3208 ( 2885 PWs) bands (ev): -7.5911 -7.5911 -7.2948 -7.2948 -7.1584 -7.1584 -5.1305 -5.1305 -5.0990 -5.0990 -5.0760 -5.0760 -0.9362 -0.9362 1.8855 1.8855 2.6701 2.6701 3.5340 3.5340 6.9367 6.9367 8.0479 8.0479 8.7991 8.7991 11.6741 11.6741 k = 0.5759 0.0696 0.3281 ( 2885 PWs) bands (ev): -7.5990 -7.5990 -7.2947 -7.2947 -7.1487 -7.1487 -5.1296 -5.1296 -5.0985 -5.0985 -5.0711 -5.0711 -0.9049 -0.9049 1.8190 1.8190 2.6284 2.6284 3.4770 3.4770 7.0199 7.0199 8.1249 8.1249 8.8834 8.8834 11.5799 11.5799 k = 0.5804 0.0567 0.3353 ( 2883 PWs) bands (ev): -7.6066 -7.6066 -7.2945 -7.2945 -7.1395 -7.1395 -5.1288 -5.1288 -5.0980 -5.0980 -5.0662 -5.0662 -0.8727 -0.8727 1.7530 1.7530 2.5881 2.5881 3.4217 3.4217 7.1020 7.1020 8.2020 8.2020 8.9645 8.9645 11.4853 11.4853 k = 0.5848 0.0438 0.3426 ( 2877 PWs) bands (ev): -7.6138 -7.6138 -7.2944 -7.2944 -7.1307 -7.1307 -5.1280 -5.1280 -5.0975 -5.0975 -5.0613 -5.0613 -0.8398 -0.8398 1.6883 1.6883 2.5493 2.5493 3.3679 3.3679 7.1827 7.1827 8.2788 8.2788 9.0417 9.0417 11.3911 11.3911 k = 0.5893 0.0309 0.3499 ( 2876 PWs) bands (ev): -7.6206 -7.6206 -7.2942 -7.2942 -7.1223 -7.1223 -5.1274 -5.1274 -5.0970 -5.0970 -5.0564 -5.0564 -0.8064 -0.8064 1.6257 1.6257 2.5119 2.5119 3.3159 3.3159 7.2617 7.2617 8.3548 8.3548 9.1146 9.1146 11.2979 11.2979 k = 0.5938 0.0180 0.3572 ( 2882 PWs) bands (ev): -7.6270 -7.6270 -7.2941 -7.2941 -7.1145 -7.1145 -5.1267 -5.1267 -5.0965 -5.0965 -5.0517 -5.0517 -0.7728 -0.7728 1.5659 1.5659 2.4760 2.4760 3.2657 3.2657 7.3387 7.3387 8.4296 8.4296 9.1827 9.1827 11.2061 11.2061 k = 0.5982 0.0052 0.3645 ( 2878 PWs) bands (ev): -7.6330 -7.6330 -7.2939 -7.2939 -7.1073 -7.1073 -5.1262 -5.1262 -5.0959 -5.0959 -5.0471 -5.0471 -0.7393 -0.7393 1.5097 1.5097 2.4416 2.4416 3.2173 3.2173 7.4134 7.4134 8.5028 8.5028 9.2457 9.2457 11.1162 11.1162 k = 0.6027-0.0077 0.3718 ( 2878 PWs) bands (ev): -7.6386 -7.6386 -7.2938 -7.2938 -7.1006 -7.1006 -5.1256 -5.1256 -5.0954 -5.0954 -5.0427 -5.0427 -0.7064 -0.7064 1.4579 1.4579 2.4087 2.4087 3.1707 3.1707 7.4857 7.4857 8.5738 8.5738 9.3032 9.3032 11.0286 11.0286 k = 0.6071-0.0206 0.3791 ( 2882 PWs) bands (ev): -7.6438 -7.6438 -7.2936 -7.2936 -7.0945 -7.0945 -5.1251 -5.1251 -5.0949 -5.0949 -5.0387 -5.0387 -0.6744 -0.6744 1.4111 1.4111 2.3774 2.3774 3.1261 3.1261 7.5552 7.5552 8.6421 8.6421 9.3550 9.3550 10.9438 10.9438 k = 0.6116-0.0335 0.3864 ( 2882 PWs) bands (ev): -7.6485 -7.6485 -7.2935 -7.2935 -7.0891 -7.0891 -5.1247 -5.1247 -5.0944 -5.0944 -5.0350 -5.0350 -0.6437 -0.6437 1.3701 1.3701 2.3476 2.3476 3.0835 3.0835 7.6220 7.6220 8.7073 8.7073 9.4009 9.4009 10.8621 10.8621 k = 0.6161-0.0464 0.3937 ( 2881 PWs) bands (ev): -7.6529 -7.6529 -7.2933 -7.2933 -7.0843 -7.0843 -5.1243 -5.1243 -5.0939 -5.0939 -5.0316 -5.0316 -0.6148 -0.6148 1.3354 1.3354 2.3194 2.3194 3.0429 3.0429 7.6858 7.6858 8.7689 8.7689 9.4405 9.4405 10.7838 10.7838 k = 0.6205-0.0593 0.4010 ( 2880 PWs) bands (ev): -7.6568 -7.6568 -7.2932 -7.2932 -7.0802 -7.0802 -5.1239 -5.1239 -5.0935 -5.0935 -5.0287 -5.0287 -0.5881 -0.5881 1.3077 1.3077 2.2929 2.2929 3.0043 3.0043 7.7466 7.7466 8.8265 8.8265 9.4737 9.4737 10.7094 10.7094 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.6176-0.0679 0.4203 ( 2874 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0261 -5.0261 -0.5636 -0.5636 1.2879 1.2879 2.2600 2.2600 2.9760 2.9760 7.7989 7.7989 8.8827 8.8827 9.4988 9.4988 10.6464 10.6464 k = 0.6103-0.0637 0.4323 ( 2872 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0766 -7.0766 -5.1235 -5.1235 -5.0932 -5.0932 -5.0259 -5.0259 -0.5626 -0.5626 1.2892 1.2892 2.2369 2.2369 2.9994 2.9994 7.7831 7.7831 8.8911 8.8911 9.4956 9.4956 10.6682 10.6682 k = 0.6029-0.0594 0.4443 ( 2872 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0764 -7.0764 -5.1234 -5.1234 -5.0934 -5.0934 -5.0256 -5.0256 -0.5609 -0.5609 1.2914 1.2914 2.2019 2.2019 3.0350 3.0350 7.7578 7.7578 8.9047 8.9047 9.4904 9.4904 10.7038 10.7038 k = 0.5956-0.0552 0.4563 ( 2873 PWs) bands (ev): -7.6602 -7.6602 -7.2931 -7.2931 -7.0761 -7.0761 -5.1234 -5.1234 -5.0936 -5.0936 -5.0252 -5.0252 -0.5587 -0.5587 1.2944 1.2944 2.1585 2.1585 3.0790 3.0790 7.7246 7.7246 8.9225 8.9225 9.4833 9.4833 10.7520 10.7520 k = 0.5882-0.0509 0.4683 ( 2873 PWs) bands (ev): -7.6602 -7.6602 -7.2932 -7.2932 -7.0757 -7.0757 -5.1233 -5.1233 -5.0939 -5.0939 -5.0247 -5.0247 -0.5559 -0.5559 1.2981 1.2981 2.1101 2.1101 3.1281 3.1281 7.6853 7.6853 8.9440 8.9440 9.4746 9.4746 10.8117 10.8117 k = 0.5809-0.0467 0.4803 ( 2879 PWs) bands (ev): -7.6602 -7.6602 -7.2932 -7.2932 -7.0753 -7.0753 -5.1233 -5.1233 -5.0943 -5.0943 -5.0242 -5.0242 -0.5526 -0.5526 1.3024 1.3024 2.0591 2.0591 3.1799 3.1799 7.6417 7.6417 8.9684 8.9684 9.4642 9.4642 10.8813 10.8813 k = 0.5735-0.0425 0.4923 ( 2877 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0747 -7.0747 -5.1232 -5.1232 -5.0946 -5.0946 -5.0235 -5.0235 -0.5489 -0.5489 1.3072 1.3072 2.0075 2.0075 3.2321 3.2321 7.5957 7.5957 8.9950 8.9950 9.4525 9.4525 10.9591 10.9591 k = 0.5662-0.0382 0.5043 ( 2871 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0742 -7.0742 -5.1232 -5.1232 -5.0950 -5.0950 -5.0229 -5.0229 -0.5450 -0.5450 1.3123 1.3123 1.9571 1.9571 3.2831 3.2831 7.5490 7.5490 9.0233 9.0233 9.4395 9.4395 11.0436 11.0436 k = 0.5588-0.0340 0.5163 ( 2872 PWs) bands (ev): -7.6601 -7.6601 -7.2933 -7.2933 -7.0736 -7.0736 -5.1231 -5.1231 -5.0954 -5.0954 -5.0222 -5.0222 -0.5410 -0.5410 1.3175 1.3175 1.9089 1.9089 3.3318 3.3318 7.5031 7.5031 9.0528 9.0528 9.4254 9.4254 11.1331 11.1331 k = 0.5515-0.0297 0.5283 ( 2876 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0730 -7.0730 -5.1231 -5.1231 -5.0957 -5.0957 -5.0216 -5.0216 -0.5369 -0.5369 1.3224 1.3224 1.8642 1.8642 3.3769 3.3769 7.4594 7.4594 9.0830 9.0830 9.4103 9.4103 11.2259 11.2259 k = 0.5441-0.0255 0.5403 ( 2874 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0724 -7.0724 -5.1230 -5.1230 -5.0961 -5.0961 -5.0209 -5.0209 -0.5330 -0.5330 1.3269 1.3269 1.8239 1.8239 3.4176 3.4176 7.4192 7.4192 9.1134 9.1134 9.3943 9.3943 11.3205 11.3205 k = 0.5368-0.0212 0.5523 ( 2875 PWs) bands (ev): -7.6600 -7.6600 -7.2934 -7.2934 -7.0719 -7.0719 -5.1230 -5.1230 -5.0963 -5.0963 -5.0203 -5.0203 -0.5293 -0.5293 1.3306 1.3306 1.7889 1.7889 3.4531 3.4531 7.3834 7.3834 9.1435 9.1435 9.3776 9.3776 11.4151 11.4151 k = 0.5294-0.0170 0.5643 ( 2878 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0714 -7.0714 -5.1230 -5.1230 -5.0966 -5.0966 -5.0198 -5.0198 -0.5261 -0.5261 1.3332 1.3332 1.7598 1.7598 3.4829 3.4829 7.3531 7.3531 9.1727 9.1727 9.3603 9.3603 11.5075 11.5075 k = 0.5221-0.0127 0.5764 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0709 -7.0709 -5.1229 -5.1229 -5.0968 -5.0968 -5.0194 -5.0194 -0.5233 -0.5233 1.3347 1.3347 1.7373 1.7373 3.5064 3.5064 7.3288 7.3288 9.2002 9.2002 9.3430 9.3430 11.5950 11.5950 k = 0.5147-0.0085 0.5884 ( 2866 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0706 -7.0706 -5.1229 -5.1229 -5.0969 -5.0969 -5.0190 -5.0190 -0.5213 -0.5213 1.3352 1.3352 1.7215 1.7215 3.5234 3.5234 7.3112 7.3112 9.2248 9.2248 9.3262 9.3262 11.6727 11.6727 k = 0.5074-0.0042 0.6004 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0704 -7.0704 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5200 -0.5200 1.3351 1.3351 1.7124 1.7124 3.5335 3.5335 7.3005 7.3005 9.2441 9.2441 9.3120 9.3120 11.7308 11.7308 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0703 -7.0703 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5196 -0.5196 1.3348 1.3348 1.7095 1.7095 3.5369 3.5369 7.2970 7.2970 9.2522 9.2522 9.3057 9.3057 11.7534 11.7534 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -7.6599 -7.6599 -7.2935 -7.2935 -7.0703 -7.0703 -5.1229 -5.1229 -5.0970 -5.0970 -5.0188 -5.0188 -0.5196 -0.5196 1.3348 1.3348 1.7095 1.7095 3.5369 3.5369 7.2970 7.2970 9.2522 9.2522 9.3057 9.3057 11.7534 11.7534 k = 0.5000 0.0087 0.6000 ( 2872 PWs) bands (ev): -7.6596 -7.6596 -7.2935 -7.2935 -7.0706 -7.0706 -5.1229 -5.1229 -5.0970 -5.0970 -5.0190 -5.0190 -0.5221 -0.5221 1.3380 1.3380 1.7129 1.7129 3.5372 3.5372 7.2949 7.2949 9.2456 9.2456 9.3067 9.3067 11.7534 11.7534 k = 0.5000 0.0175 0.5876 ( 2868 PWs) bands (ev): -7.6588 -7.6588 -7.2935 -7.2935 -7.0717 -7.0717 -5.1230 -5.1230 -5.0971 -5.0971 -5.0198 -5.0198 -0.5296 -0.5296 1.3474 1.3474 1.7234 1.7234 3.5380 3.5380 7.2888 7.2888 9.2276 9.2276 9.3075 9.3075 11.7532 11.7532 k = 0.5000 0.0262 0.5753 ( 2870 PWs) bands (ev): -7.6575 -7.6575 -7.2936 -7.2936 -7.0734 -7.0734 -5.1231 -5.1231 -5.0971 -5.0971 -5.0211 -5.0211 -0.5418 -0.5418 1.3628 1.3628 1.7408 1.7408 3.5395 3.5395 7.2786 7.2786 9.2007 9.2007 9.3055 9.3055 11.7535 11.7535 k = 0.5000 0.0350 0.5629 ( 2874 PWs) bands (ev): -7.6557 -7.6557 -7.2936 -7.2936 -7.0758 -7.0758 -5.1233 -5.1233 -5.0972 -5.0972 -5.0230 -5.0230 -0.5584 -0.5584 1.3837 1.3837 1.7650 1.7650 3.5415 3.5415 7.2645 7.2645 9.1660 9.1660 9.2993 9.2993 11.7547 11.7547 k = 0.5000 0.0437 0.5505 ( 2878 PWs) bands (ev): -7.6533 -7.6533 -7.2937 -7.2937 -7.0789 -7.0789 -5.1236 -5.1236 -5.0973 -5.0973 -5.0253 -5.0253 -0.5789 -0.5789 1.4097 1.4097 1.7960 1.7960 3.5443 3.5443 7.2467 7.2467 9.1237 9.1237 9.2882 9.2882 11.7575 11.7575 k = 0.5000 0.0525 0.5381 ( 2878 PWs) bands (ev): -7.6505 -7.6505 -7.2937 -7.2937 -7.0826 -7.0826 -5.1239 -5.1239 -5.0975 -5.0975 -5.0281 -5.0281 -0.6027 -0.6027 1.4402 1.4402 1.8336 1.8336 3.5479 3.5479 7.2252 7.2252 9.0738 9.0738 9.2720 9.2720 11.7628 11.7628 k = 0.5000 0.0612 0.5258 ( 2878 PWs) bands (ev): -7.6471 -7.6471 -7.2938 -7.2938 -7.0870 -7.0870 -5.1242 -5.1242 -5.0977 -5.0977 -5.0313 -5.0313 -0.6294 -0.6294 1.4746 1.4746 1.8774 1.8774 3.5524 3.5524 7.2002 7.2002 9.0163 9.0163 9.2503 9.2503 11.7710 11.7710 k = 0.5000 0.0700 0.5134 ( 2880 PWs) bands (ev): -7.6433 -7.6433 -7.2939 -7.2939 -7.0920 -7.0920 -5.1246 -5.1246 -5.0979 -5.0979 -5.0349 -5.0349 -0.6583 -0.6583 1.5126 1.5126 1.9271 1.9271 3.5580 3.5580 7.1719 7.1719 8.9513 8.9513 9.2231 9.2231 11.7825 11.7825 k = 0.5000 0.0787 0.5010 ( 2882 PWs) bands (ev): -7.6390 -7.6390 -7.2940 -7.2940 -7.0976 -7.0976 -5.1250 -5.1250 -5.0981 -5.0981 -5.0388 -5.0388 -0.6889 -0.6889 1.5536 1.5536 1.9822 1.9822 3.5647 3.5647 7.1404 7.1404 8.8791 8.8791 9.1901 9.1901 11.7972 11.7972 k = 0.5000 0.0875 0.4887 ( 2880 PWs) bands (ev): -7.6341 -7.6341 -7.2941 -7.2941 -7.1038 -7.1038 -5.1255 -5.1255 -5.0983 -5.0983 -5.0430 -5.0430 -0.7208 -0.7208 1.5974 1.5974 2.0422 2.0422 3.5728 3.5728 7.1059 7.1059 8.8003 8.8003 9.1513 9.1513 11.8147 11.8147 k = 0.5000 0.0962 0.4763 ( 2882 PWs) bands (ev): -7.6288 -7.6288 -7.2942 -7.2942 -7.1106 -7.1106 -5.1261 -5.1261 -5.0985 -5.0985 -5.0475 -5.0475 -0.7534 -0.7534 1.6437 1.6437 2.1063 2.1063 3.5826 3.5826 7.0685 7.0685 8.7155 8.7155 9.1067 9.1067 11.8343 11.8343 k = 0.5000 0.1050 0.4639 ( 2882 PWs) bands (ev): -7.6231 -7.6231 -7.2943 -7.2943 -7.1180 -7.1180 -5.1267 -5.1267 -5.0988 -5.0988 -5.0522 -5.0522 -0.7864 -0.7864 1.6920 1.6920 2.1739 2.1739 3.5942 3.5942 7.0283 7.0283 8.6257 8.6257 9.0563 9.0563 11.8555 11.8555 k = 0.5000 0.1137 0.4515 ( 2878 PWs) bands (ev): -7.6169 -7.6169 -7.2944 -7.2944 -7.1258 -7.1258 -5.1274 -5.1274 -5.0991 -5.0991 -5.0571 -5.0571 -0.8194 -0.8194 1.7422 1.7422 2.2443 2.2443 3.6080 3.6080 6.9852 6.9852 8.5318 8.5318 9.0004 9.0004 11.8780 11.8780 k = 0.5000 0.1225 0.4392 ( 2878 PWs) bands (ev): -7.6103 -7.6103 -7.2946 -7.2946 -7.1341 -7.1341 -5.1281 -5.1281 -5.0994 -5.0994 -5.0620 -5.0620 -0.8521 -0.8521 1.7940 1.7940 2.3166 2.3166 3.6243 3.6243 6.9394 6.9394 8.4351 8.4351 8.9392 8.9392 11.9020 11.9020 k = 0.5000 0.1312 0.4268 ( 2878 PWs) bands (ev): -7.6033 -7.6033 -7.2947 -7.2947 -7.1429 -7.1429 -5.1289 -5.1289 -5.0997 -5.0997 -5.0669 -5.0669 -0.8842 -0.8842 1.8471 1.8471 2.3902 2.3902 3.6434 3.6434 6.8907 6.8907 8.3366 8.3366 8.8731 8.8731 11.9281 11.9281 k = 0.5000 0.1400 0.4144 ( 2880 PWs) bands (ev): -7.5959 -7.5959 -7.2948 -7.2948 -7.1521 -7.1521 -5.1297 -5.1297 -5.1000 -5.1000 -5.0718 -5.0718 -0.9156 -0.9156 1.9011 1.9011 2.4642 2.4642 3.6657 3.6657 6.8391 6.8391 8.2376 8.2376 8.8028 8.8028 11.9569 11.9569 k = 0.5000 0.1487 0.4021 ( 2884 PWs) bands (ev): -7.5881 -7.5881 -7.2950 -7.2950 -7.1616 -7.1616 -5.1307 -5.1307 -5.1003 -5.1003 -5.0766 -5.0766 -0.9459 -0.9459 1.9556 1.9556 2.5379 2.5379 3.6915 3.6915 6.7847 6.7847 8.1391 8.1391 8.7288 8.7288 11.9888 11.9888 k = 0.5000 0.1575 0.3897 ( 2874 PWs) bands (ev): -7.5800 -7.5800 -7.2951 -7.2951 -7.1715 -7.1715 -5.1317 -5.1317 -5.1006 -5.1006 -5.0813 -5.0813 -0.9750 -0.9750 2.0101 2.0101 2.6104 2.6104 3.7213 3.7213 6.7272 6.7272 8.0422 8.0422 8.6520 8.6520 12.0243 12.0243 k = 0.5000 0.1662 0.3773 ( 2880 PWs) bands (ev): -7.5717 -7.5717 -7.2952 -7.2952 -7.1817 -7.1817 -5.1328 -5.1328 -5.1010 -5.1010 -5.0857 -5.0857 -1.0027 -1.0027 2.0643 2.0643 2.6810 2.6810 3.7553 3.7553 6.6669 6.6669 7.9479 7.9479 8.5733 8.5733 12.0633 12.0633 k = 0.5000 0.1750 0.3649 ( 2884 PWs) bands (ev): -7.5631 -7.5631 -7.2954 -7.2954 -7.1920 -7.1920 -5.1340 -5.1340 -5.1015 -5.1015 -5.0898 -5.0898 -1.0290 -1.0290 2.1174 2.1174 2.7492 2.7492 3.7936 3.7936 6.6039 6.6039 7.8571 7.8571 8.4938 8.4938 12.1058 12.1058 k = 0.5000 0.1837 0.3526 ( 2878 PWs) bands (ev): -7.5542 -7.5542 -7.2955 -7.2955 -7.2025 -7.2025 -5.1353 -5.1353 -5.1020 -5.1020 -5.0934 -5.0934 -1.0537 -1.0537 2.1691 2.1691 2.8143 2.8143 3.8362 3.8362 6.5384 6.5384 7.7703 7.7703 8.4146 8.4146 12.1516 12.1516 k = 0.5000 0.1925 0.3402 ( 2872 PWs) bands (ev): -7.5452 -7.5452 -7.2956 -7.2956 -7.2131 -7.2131 -5.1367 -5.1367 -5.1028 -5.1028 -5.0964 -5.0964 -1.0767 -1.0767 2.2187 2.2187 2.8760 2.8760 3.8827 3.8827 6.4710 6.4710 7.6882 7.6882 8.3367 8.3367 12.2002 12.2002 k = 0.5000 0.2012 0.3278 ( 2882 PWs) bands (ev): -7.5362 -7.5362 -7.2958 -7.2958 -7.2237 -7.2237 -5.1382 -5.1382 -5.1042 -5.1042 -5.0985 -5.0985 -1.0979 -1.0979 2.2656 2.2656 2.9338 2.9338 3.9327 3.9327 6.4022 6.4022 7.6112 7.6112 8.2614 8.2614 12.2511 12.2511 k = 0.5000 0.2099 0.3155 ( 2878 PWs) bands (ev): -7.5271 -7.5271 -7.2959 -7.2959 -7.2342 -7.2342 -5.1397 -5.1397 -5.1059 -5.1059 -5.0998 -5.0998 -1.1173 -1.1173 2.3094 2.3094 2.9877 2.9877 3.9854 3.9854 6.3331 6.3331 7.5394 7.5394 8.1898 8.1898 12.3036 12.3036 k = 0.5000 0.2187 0.3031 ( 2878 PWs) bands (ev): -7.5181 -7.5181 -7.2961 -7.2961 -7.2444 -7.2444 -5.1413 -5.1413 -5.1078 -5.1078 -5.1005 -5.1005 -1.1348 -1.1348 2.3494 2.3494 3.0374 3.0374 4.0395 4.0395 6.2646 6.2646 7.4733 7.4733 8.1230 8.1230 12.3568 12.3568 k = 0.5000 0.2274 0.2907 ( 2876 PWs) bands (ev): -7.5094 -7.5094 -7.2963 -7.2963 -7.2543 -7.2543 -5.1429 -5.1429 -5.1096 -5.1096 -5.1010 -5.1010 -1.1503 -1.1503 2.3854 2.3854 3.0827 3.0827 4.0938 4.0938 6.1983 6.1983 7.4129 7.4129 8.0622 8.0622 12.4097 12.4097 k = 0.5000 0.2362 0.2784 ( 2880 PWs) bands (ev): -7.5010 -7.5010 -7.2965 -7.2965 -7.2636 -7.2636 -5.1443 -5.1443 -5.1112 -5.1112 -5.1013 -5.1013 -1.1638 -1.1638 2.4169 2.4169 3.1233 3.1233 4.1465 4.1465 6.1354 6.1354 7.3588 7.3588 8.0080 8.0080 12.4609 12.4609 k = 0.5000 0.2449 0.2660 ( 2878 PWs) bands (ev): -7.4932 -7.4932 -7.2968 -7.2968 -7.2720 -7.2720 -5.1457 -5.1457 -5.1125 -5.1125 -5.1015 -5.1015 -1.1753 -1.1753 2.4437 2.4437 3.1590 3.1590 4.1960 4.1960 6.0778 6.0778 7.3113 7.3113 7.9614 7.9614 12.5092 12.5092 k = 0.5000 0.2537 0.2536 ( 2880 PWs) bands (ev): -7.4863 -7.4863 -7.2972 -7.2972 -7.2794 -7.2794 -5.1469 -5.1469 -5.1135 -5.1135 -5.1017 -5.1017 -1.1848 -1.1848 2.4658 2.4658 3.1891 3.1891 4.2402 4.2402 6.0271 6.0271 7.2710 7.2710 7.9227 7.9227 12.5526 12.5526 k = 0.5000 0.2624 0.2412 ( 2888 PWs) bands (ev): -7.4804 -7.4804 -7.2980 -7.2980 -7.2852 -7.2852 -5.1479 -5.1479 -5.1143 -5.1143 -5.1018 -5.1018 -1.1921 -1.1921 2.4830 2.4830 3.2133 3.2133 4.2773 4.2773 5.9852 5.9852 7.2387 7.2387 7.8923 7.8923 12.5894 12.5894 k = 0.5000 0.2712 0.2289 ( 2890 PWs) bands (ev): -7.4759 -7.4759 -7.2991 -7.2991 -7.2890 -7.2890 -5.1486 -5.1486 -5.1148 -5.1148 -5.1019 -5.1019 -1.1974 -1.1974 2.4952 2.4952 3.2311 3.2311 4.3054 4.3054 5.9538 5.9538 7.2150 7.2150 7.8705 7.8705 12.6175 12.6175 k = 0.5000 0.2799 0.2165 ( 2884 PWs) bands (ev): -7.4731 -7.4731 -7.3002 -7.3002 -7.2910 -7.2910 -5.1490 -5.1490 -5.1151 -5.1151 -5.1020 -5.1020 -1.2006 -1.2006 2.5026 2.5026 3.2419 3.2419 4.3230 4.3230 5.9343 5.9343 7.2005 7.2005 7.8574 7.8574 12.6353 12.6353 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3007 -7.3007 -7.2915 -7.2915 -5.1492 -5.1492 -5.1152 -5.1152 -5.1020 -5.1020 -1.2016 -1.2016 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1957 7.1957 7.8530 7.8530 12.6414 12.6414 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -7.4721 -7.4721 -7.3007 -7.3007 -7.2915 -7.2915 -5.1492 -5.1492 -5.1152 -5.1152 -5.1020 -5.1020 -1.2016 -1.2016 2.5050 2.5050 3.2456 3.2456 4.3290 4.3290 5.9277 5.9277 7.1957 7.1957 7.8530 7.8530 12.6414 12.6414 k = 0.4955 0.2861 0.2187 ( 2884 PWs) bands (ev): -7.4731 -7.4731 -7.3002 -7.3002 -7.2909 -7.2909 -5.1490 -5.1490 -5.1151 -5.1151 -5.1020 -5.1020 -1.2005 -1.2005 2.5025 2.5025 3.2418 3.2418 4.3228 4.3228 5.9346 5.9346 7.2007 7.2007 7.8576 7.8576 12.6350 12.6350 k = 0.4911 0.2835 0.2333 ( 2890 PWs) bands (ev): -7.4761 -7.4761 -7.2990 -7.2990 -7.2889 -7.2889 -5.1486 -5.1486 -5.1148 -5.1148 -5.1019 -5.1019 -1.1972 -1.1972 2.4948 2.4948 3.2305 3.2305 4.3045 4.3045 5.9549 5.9549 7.2158 7.2158 7.8713 7.8713 12.6166 12.6166 k = 0.4866 0.2809 0.2479 ( 2890 PWs) bands (ev): -7.4807 -7.4807 -7.2979 -7.2979 -7.2849 -7.2849 -5.1478 -5.1478 -5.1142 -5.1142 -5.1018 -5.1018 -1.1917 -1.1917 2.4820 2.4820 3.2121 3.2121 4.2752 4.2752 5.9876 5.9876 7.2404 7.2404 7.8940 7.8940 12.5872 12.5872 k = 0.4821 0.2784 0.2624 ( 2884 PWs) bands (ev): -7.4868 -7.4868 -7.2972 -7.2972 -7.2788 -7.2788 -5.1468 -5.1468 -5.1134 -5.1134 -5.1017 -5.1017 -1.1841 -1.1841 2.4641 2.4641 3.1870 3.1870 4.2366 4.2366 6.0312 6.0312 7.2739 7.2739 7.9256 7.9256 12.5487 12.5487 k = 0.4777 0.2758 0.2770 ( 2882 PWs) bands (ev): -7.4940 -7.4940 -7.2968 -7.2968 -7.2712 -7.2712 -5.1456 -5.1456 -5.1123 -5.1123 -5.1015 -5.1015 -1.1742 -1.1742 2.4410 2.4410 3.1561 3.1561 4.1904 4.1904 6.0841 6.0841 7.3153 7.3153 7.9660 7.9660 12.5027 12.5027 k = 0.4732 0.2732 0.2916 ( 2878 PWs) bands (ev): -7.5020 -7.5020 -7.2965 -7.2965 -7.2624 -7.2624 -5.1442 -5.1442 -5.1110 -5.1110 -5.1013 -5.1013 -1.1622 -1.1622 2.4128 2.4128 3.1201 3.1201 4.1383 4.1383 6.1447 6.1447 7.3637 7.3637 8.0149 8.0149 12.4504 12.4504 k = 0.4688 0.2706 0.3062 ( 2876 PWs) bands (ev): -7.5106 -7.5106 -7.2962 -7.2962 -7.2529 -7.2529 -5.1426 -5.1426 -5.1094 -5.1094 -5.1010 -5.1010 -1.1482 -1.1482 2.3793 2.3793 3.0799 3.0799 4.0820 4.0820 6.2114 6.2114 7.4180 7.4180 8.0718 8.0718 12.3926 12.3926 k = 0.4643 0.2681 0.3208 ( 2874 PWs) bands (ev): -7.5196 -7.5196 -7.2961 -7.2961 -7.2427 -7.2427 -5.1410 -5.1410 -5.1075 -5.1075 -5.1005 -5.1005 -1.1320 -1.1320 2.3408 2.3408 3.0366 3.0366 4.0226 4.0226 6.2832 6.2832 7.4772 7.4772 8.1362 8.1362 12.3300 12.3300 k = 0.4598 0.2655 0.3353 ( 2880 PWs) bands (ev): -7.5288 -7.5288 -7.2959 -7.2959 -7.2322 -7.2322 -5.1395 -5.1395 -5.1054 -5.1054 -5.0998 -5.0998 -1.1138 -1.1138 2.2972 2.2972 2.9912 2.9912 3.9615 3.9615 6.3588 6.3588 7.5404 7.5404 8.2072 8.2072 12.2626 12.2626 k = 0.4554 0.2629 0.3499 ( 2881 PWs) bands (ev): -7.5381 -7.5381 -7.2958 -7.2958 -7.2215 -7.2215 -5.1379 -5.1379 -5.1035 -5.1035 -5.0985 -5.0985 -1.0937 -1.0937 2.2489 2.2489 2.9444 2.9444 3.8993 3.8993 6.4374 6.4374 7.6070 7.6070 8.2839 8.2839 12.1904 12.1904 k = 0.4509 0.2603 0.3645 ( 2881 PWs) bands (ev): -7.5473 -7.5473 -7.2956 -7.2956 -7.2107 -7.2107 -5.1364 -5.1364 -5.1021 -5.1021 -5.0963 -5.0963 -1.0716 -1.0716 2.1962 2.1962 2.8971 2.8971 3.8368 3.8368 6.5183 6.5183 7.6762 7.6762 8.3652 8.3652 12.1136 12.1136 k = 0.4464 0.2577 0.3791 ( 2883 PWs) bands (ev): -7.5565 -7.5565 -7.2955 -7.2955 -7.1999 -7.1999 -5.1350 -5.1350 -5.1012 -5.1012 -5.0931 -5.0931 -1.0478 -1.0478 2.1395 2.1395 2.8499 2.8499 3.7745 3.7745 6.6008 6.6008 7.7477 7.7477 8.4500 8.4500 12.0324 12.0324 k = 0.4420 0.2552 0.3937 ( 2885 PWs) bands (ev): -7.5655 -7.5655 -7.2953 -7.2953 -7.1892 -7.1892 -5.1337 -5.1337 -5.1006 -5.1006 -5.0894 -5.0894 -1.0222 -1.0222 2.0793 2.0793 2.8033 2.8033 3.7128 3.7128 6.6844 6.6844 7.8209 7.8209 8.5369 8.5369 11.9471 11.9471 k = 0.4375 0.2526 0.4082 ( 2885 PWs) bands (ev): -7.5743 -7.5743 -7.2952 -7.2952 -7.1787 -7.1787 -5.1326 -5.1326 -5.1001 -5.1001 -5.0852 -5.0852 -0.9949 -0.9949 2.0164 2.0164 2.7577 2.7577 3.6520 3.6520 6.7685 6.7685 7.8956 7.8956 8.6249 8.6249 11.8585 11.8585 k = 0.4330 0.2500 0.4228 ( 2883 PWs) bands (ev): -7.5828 -7.5828 -7.2950 -7.2950 -7.1684 -7.1684 -5.1315 -5.1315 -5.0995 -5.0995 -5.0807 -5.0807 -0.9662 -0.9662 1.9516 1.9516 2.7132 2.7132 3.5923 3.5923 6.8528 6.8528 7.9714 7.9714 8.7127 8.7127 11.7672 11.7672 k = 0.4286 0.2474 0.4374 ( 2885 PWs) bands (ev): -7.5911 -7.5911 -7.2948 -7.2948 -7.1584 -7.1584 -5.1305 -5.1305 -5.0990 -5.0990 -5.0760 -5.0760 -0.9362 -0.9362 1.8855 1.8855 2.6701 2.6701 3.5340 3.5340 6.9367 6.9367 8.0479 8.0479 8.7991 8.7991 11.6741 11.6741 k = 0.4241 0.2449 0.4520 ( 2885 PWs) bands (ev): -7.5990 -7.5990 -7.2947 -7.2947 -7.1487 -7.1487 -5.1296 -5.1296 -5.0985 -5.0985 -5.0711 -5.0711 -0.9049 -0.9049 1.8190 1.8190 2.6284 2.6284 3.4770 3.4770 7.0199 7.0199 8.1249 8.1249 8.8834 8.8834 11.5799 11.5799 k = 0.4196 0.2423 0.4666 ( 2883 PWs) bands (ev): -7.6066 -7.6066 -7.2945 -7.2945 -7.1395 -7.1395 -5.1288 -5.1288 -5.0980 -5.0980 -5.0662 -5.0662 -0.8727 -0.8727 1.7530 1.7530 2.5881 2.5881 3.4217 3.4217 7.1020 7.1020 8.2020 8.2020 8.9645 8.9645 11.4853 11.4853 k = 0.4152 0.2397 0.4811 ( 2877 PWs) bands (ev): -7.6138 -7.6138 -7.2944 -7.2944 -7.1307 -7.1307 -5.1280 -5.1280 -5.0975 -5.0975 -5.0613 -5.0613 -0.8398 -0.8398 1.6883 1.6883 2.5493 2.5493 3.3679 3.3679 7.1827 7.1827 8.2788 8.2788 9.0417 9.0417 11.3911 11.3911 k = 0.4107 0.2371 0.4957 ( 2876 PWs) bands (ev): -7.6206 -7.6206 -7.2942 -7.2942 -7.1223 -7.1223 -5.1274 -5.1274 -5.0970 -5.0970 -5.0564 -5.0564 -0.8064 -0.8064 1.6257 1.6257 2.5119 2.5119 3.3159 3.3159 7.2617 7.2617 8.3548 8.3548 9.1146 9.1146 11.2979 11.2979 k = 0.4062 0.2345 0.5103 ( 2882 PWs) bands (ev): -7.6270 -7.6270 -7.2941 -7.2941 -7.1145 -7.1145 -5.1267 -5.1267 -5.0965 -5.0965 -5.0517 -5.0517 -0.7728 -0.7728 1.5659 1.5659 2.4760 2.4760 3.2657 3.2657 7.3387 7.3387 8.4296 8.4296 9.1827 9.1827 11.2061 11.2061 k = 0.4018 0.2320 0.5249 ( 2878 PWs) bands (ev): -7.6330 -7.6330 -7.2939 -7.2939 -7.1073 -7.1073 -5.1262 -5.1262 -5.0959 -5.0959 -5.0471 -5.0471 -0.7393 -0.7393 1.5097 1.5097 2.4416 2.4416 3.2173 3.2173 7.4134 7.4134 8.5028 8.5028 9.2457 9.2457 11.1162 11.1162 k = 0.3973 0.2294 0.5395 ( 2878 PWs) bands (ev): -7.6386 -7.6386 -7.2938 -7.2938 -7.1006 -7.1006 -5.1256 -5.1256 -5.0954 -5.0954 -5.0427 -5.0427 -0.7064 -0.7064 1.4579 1.4579 2.4087 2.4087 3.1707 3.1707 7.4857 7.4857 8.5738 8.5738 9.3032 9.3032 11.0286 11.0286 k = 0.3929 0.2268 0.5541 ( 2882 PWs) bands (ev): -7.6438 -7.6438 -7.2936 -7.2936 -7.0945 -7.0945 -5.1251 -5.1251 -5.0949 -5.0949 -5.0387 -5.0387 -0.6744 -0.6744 1.4111 1.4111 2.3774 2.3774 3.1261 3.1261 7.5552 7.5552 8.6421 8.6421 9.3550 9.3550 10.9438 10.9438 k = 0.3884 0.2242 0.5686 ( 2882 PWs) bands (ev): -7.6485 -7.6485 -7.2935 -7.2935 -7.0891 -7.0891 -5.1247 -5.1247 -5.0944 -5.0944 -5.0350 -5.0350 -0.6437 -0.6437 1.3701 1.3701 2.3476 2.3476 3.0835 3.0835 7.6220 7.6220 8.7073 8.7073 9.4009 9.4009 10.8621 10.8621 k = 0.3839 0.2217 0.5832 ( 2881 PWs) bands (ev): -7.6529 -7.6529 -7.2933 -7.2933 -7.0843 -7.0843 -5.1243 -5.1243 -5.0939 -5.0939 -5.0316 -5.0316 -0.6148 -0.6148 1.3354 1.3354 2.3194 2.3194 3.0429 3.0429 7.6858 7.6858 8.7689 8.7689 9.4405 9.4405 10.7838 10.7838 k = 0.3795 0.2191 0.5978 ( 2880 PWs) bands (ev): -7.6568 -7.6568 -7.2932 -7.2932 -7.0802 -7.0802 -5.1239 -5.1239 -5.0935 -5.0935 -5.0287 -5.0287 -0.5881 -0.5881 1.3077 1.3077 2.2929 2.2929 3.0043 3.0043 7.7466 7.7466 8.8265 8.8265 9.4737 9.4737 10.7094 10.7094 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -7.6603 -7.6603 -7.2931 -7.2931 -7.0768 -7.0768 -5.1235 -5.1235 -5.0931 -5.0931 -5.0262 -5.0262 -0.5639 -0.5639 1.2874 1.2874 2.2682 2.2682 2.9677 2.9677 7.8043 7.8043 8.8798 8.8798 9.4999 9.4999 10.6391 10.6391 k = 0.6176-0.0849 0.4082 ( 2874 PWs) bands (ev): -7.6657 -7.6657 -7.2929 -7.2929 -7.0720 -7.0720 -5.1229 -5.1229 -5.0924 -5.0924 -5.0225 -5.0225 -0.5258 -0.5258 1.2609 1.2609 2.2292 2.2292 2.9101 2.9101 7.8967 7.8967 8.9622 8.9622 9.5376 9.5376 10.5316 10.5316 k = 0.6103-0.0976 0.4082 ( 2874 PWs) bands (ev): -7.6710 -7.6710 -7.2927 -7.2927 -7.0675 -7.0675 -5.1224 -5.1224 -5.0917 -5.0917 -5.0190 -5.0190 -0.4865 -0.4865 1.2355 1.2355 2.1907 2.1907 2.8542 2.8542 7.9886 7.9886 9.0401 9.0401 9.5761 9.5761 10.4344 10.4344 k = 0.6029-0.1104 0.4082 ( 2866 PWs) bands (ev): -7.6761 -7.6761 -7.2925 -7.2925 -7.0633 -7.0633 -5.1219 -5.1219 -5.0910 -5.0910 -5.0156 -5.0156 -0.4464 -0.4464 1.2113 1.2113 2.1529 2.1529 2.8004 2.8004 8.0795 8.0795 9.1113 9.1113 9.6155 9.6155 10.3488 10.3488 k = 0.5956-0.1231 0.4082 ( 2874 PWs) bands (ev): -7.6810 -7.6810 -7.2924 -7.2924 -7.0594 -7.0594 -5.1215 -5.1215 -5.0904 -5.0904 -5.0124 -5.0124 -0.4058 -0.4058 1.1883 1.1883 2.1158 2.1158 2.7490 2.7490 8.1689 8.1689 9.1730 9.1730 9.6561 9.6561 10.2766 10.2766 k = 0.5882-0.1358 0.4082 ( 2874 PWs) bands (ev): -7.6857 -7.6857 -7.2922 -7.2922 -7.0559 -7.0559 -5.1211 -5.1211 -5.0897 -5.0897 -5.0093 -5.0093 -0.3650 -0.3650 1.1665 1.1665 2.0795 2.0795 2.7002 2.7002 8.2564 8.2564 9.2224 9.2224 9.6973 9.6973 10.2203 10.2203 k = 0.5809-0.1486 0.4082 ( 2878 PWs) bands (ev): -7.6901 -7.6901 -7.2921 -7.2921 -7.0526 -7.0526 -5.1208 -5.1208 -5.0890 -5.0890 -5.0065 -5.0065 -0.3245 -0.3245 1.1460 1.1460 2.0443 2.0443 2.6545 2.6545 8.3413 8.3413 9.2573 9.2573 9.7381 9.7381 10.1823 10.1823 k = 0.5735-0.1613 0.4082 ( 2872 PWs) bands (ev): -7.6942 -7.6942 -7.2919 -7.2919 -7.0497 -7.0497 -5.1205 -5.1205 -5.0884 -5.0884 -5.0038 -5.0038 -0.2847 -0.2847 1.1269 1.1269 2.0103 2.0103 2.6120 2.6120 8.4233 8.4233 9.2766 9.2766 9.7760 9.7760 10.1648 10.1648 k = 0.5662-0.1741 0.4082 ( 2872 PWs) bands (ev): -7.6980 -7.6980 -7.2918 -7.2918 -7.0471 -7.0471 -5.1202 -5.1202 -5.0878 -5.0878 -5.0014 -5.0014 -0.2460 -0.2460 1.1092 1.1092 1.9778 1.9778 2.5730 2.5730 8.5018 8.5018 9.2811 9.2811 9.8086 9.8086 10.1683 10.1683 k = 0.5588-0.1868 0.4082 ( 2882 PWs) bands (ev): -7.7015 -7.7015 -7.2917 -7.2917 -7.0448 -7.0448 -5.1200 -5.1200 -5.0873 -5.0873 -4.9992 -4.9992 -0.2091 -0.2091 1.0929 1.0929 1.9470 1.9470 2.5376 2.5376 8.5763 8.5763 9.2729 9.2729 9.8350 9.8350 10.1903 10.1903 k = 0.5515-0.1995 0.4082 ( 2882 PWs) bands (ev): -7.7046 -7.7046 -7.2916 -7.2916 -7.0427 -7.0427 -5.1198 -5.1198 -5.0868 -5.0868 -4.9972 -4.9972 -0.1744 -0.1744 1.0781 1.0781 1.9184 1.9184 2.5062 2.5062 8.6466 8.6466 9.2550 9.2550 9.8559 9.8559 10.2254 10.2254 k = 0.5441-0.2123 0.4082 ( 2888 PWs) bands (ev): -7.7073 -7.7073 -7.2915 -7.2915 -7.0410 -7.0410 -5.1197 -5.1197 -5.0863 -5.0863 -4.9955 -4.9955 -0.1426 -0.1426 1.0650 1.0650 1.8923 1.8923 2.4788 2.4788 8.7123 8.7123 9.2303 9.2303 9.8727 9.8727 10.2673 10.2673 k = 0.5368-0.2250 0.4082 ( 2884 PWs) bands (ev): -7.7096 -7.7096 -7.2914 -7.2914 -7.0395 -7.0395 -5.1195 -5.1195 -5.0859 -5.0859 -4.9940 -4.9940 -0.1143 -0.1143 1.0535 1.0535 1.8692 1.8692 2.4555 2.4555 8.7731 8.7731 9.2014 9.2014 9.8867 9.8867 10.3106 10.3106 k = 0.5294-0.2377 0.4082 ( 2894 PWs) bands (ev): -7.7116 -7.7116 -7.2913 -7.2913 -7.0383 -7.0383 -5.1194 -5.1194 -5.0856 -5.0856 -4.9928 -4.9928 -0.0901 -0.0901 1.0439 1.0439 1.8495 1.8495 2.4363 2.4363 8.8289 8.8289 9.1701 9.1701 9.8983 9.8983 10.3511 10.3511 k = 0.5221-0.2505 0.4082 ( 2886 PWs) bands (ev): -7.7131 -7.7131 -7.2913 -7.2913 -7.0373 -7.0373 -5.1193 -5.1193 -5.0854 -5.0854 -4.9918 -4.9918 -0.0705 -0.0705 1.0363 1.0363 1.8336 1.8336 2.4214 2.4214 8.8797 8.8797 9.1375 9.1375 9.9075 9.9075 10.3856 10.3856 k = 0.5147-0.2632 0.4082 ( 2874 PWs) bands (ev): -7.7142 -7.7142 -7.2912 -7.2912 -7.0367 -7.0367 -5.1193 -5.1193 -5.0852 -5.0852 -4.9911 -4.9911 -0.0561 -0.0561 1.0307 1.0307 1.8220 1.8220 2.4108 2.4108 8.9249 8.9249 9.1048 9.1048 9.9142 9.9142 10.4118 10.4118 k = 0.5074-0.2759 0.4082 ( 2874 PWs) bands (ev): -7.7148 -7.7148 -7.2912 -7.2912 -7.0363 -7.0363 -5.1192 -5.1192 -5.0850 -5.0850 -4.9907 -4.9907 -0.0473 -0.0473 1.0274 1.0274 1.8149 1.8149 2.4044 2.4044 8.9624 8.9624 9.0747 9.0747 9.9183 9.9183 10.4282 10.4282 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -7.7150 -7.7150 -7.2912 -7.2912 -7.0361 -7.0361 -5.1192 -5.1192 -5.0850 -5.0850 -4.9906 -4.9906 -0.0444 -0.0444 1.0262 1.0262 1.8125 1.8125 2.4022 2.4022 8.9805 8.9805 9.0590 9.0590 9.9197 9.9197 10.4337 10.4337 Writing output data file TlI.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 52.90s CPU 53.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.89s CPU 53.92s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 308 calls) cegterg : 48.75s CPU 49.53s WALL ( 439 calls) Called by sum_band: Called by *egterg: h_psi : 27.93s CPU 28.58s WALL ( 7005 calls) s_psi : 0.86s CPU 0.90s WALL ( 7005 calls) g_psi : 0.08s CPU 0.07s WALL ( 6258 calls) cdiaghg : 19.66s CPU 19.87s WALL ( 6566 calls) cegterg:over : 1.28s CPU 1.28s WALL ( 6258 calls) cegterg:upda : 1.01s CPU 1.06s WALL ( 6258 calls) cegterg:last : 0.49s CPU 0.52s WALL ( 991 calls) cdiaghg:chol : 1.05s CPU 1.03s WALL ( 6566 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 6566 calls) cdiaghg:para : 1.14s CPU 1.24s WALL ( 13132 calls) Called by h_psi: h_psi:vloc : 25.89s CPU 26.55s WALL ( 7005 calls) h_psi:vnl : 2.00s CPU 1.99s WALL ( 7005 calls) add_vuspsi : 1.05s CPU 1.10s WALL ( 7005 calls) General routines calbec : 0.93s CPU 0.88s WALL ( 7005 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.49s CPU 25.07s WALL ( 325616 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.09s WALL ( 616 calls) Parallel routines fft_scatter : 8.54s CPU 9.09s WALL ( 325639 calls) PWSCF : 1m 0.90s CPU 1m17.93s WALL This run was terminated on: 11:19:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=