Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:40 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: ./Rb2Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 28 8 1506 592 95 Max 53 29 9 1511 607 99 Sum 1891 1027 301 54313 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 10.2890 a.u. unit-cell volume = 770.2092 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.289033 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 276 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0121951 -0.0070409 0.0099573), wk = 0.0036232 k( 3) = ( 0.0243902 -0.0140817 0.0199145), wk = 0.0036232 k( 4) = ( 0.0365854 -0.0211226 0.0298718), wk = 0.0036232 k( 5) = ( 0.0487805 -0.0281634 0.0398291), wk = 0.0036232 k( 6) = ( 0.0609756 -0.0352043 0.0497864), wk = 0.0036232 k( 7) = ( 0.0731707 -0.0422451 0.0597437), wk = 0.0036232 k( 8) = ( 0.0853658 -0.0492860 0.0697009), wk = 0.0036232 k( 9) = ( 0.0975610 -0.0563269 0.0796582), wk = 0.0036232 k( 10) = ( 0.1097561 -0.0633677 0.0896155), wk = 0.0036232 k( 11) = ( 0.1219512 -0.0704086 0.0995728), wk = 0.0036232 k( 12) = ( 0.1341463 -0.0774494 0.1095300), wk = 0.0036232 k( 13) = ( 0.1463415 -0.0844903 0.1194873), wk = 0.0036232 k( 14) = ( 0.1585366 -0.0915311 0.1294446), wk = 0.0036232 k( 15) = ( 0.1707317 -0.0985720 0.1394019), wk = 0.0036232 k( 16) = ( 0.1829268 -0.1056129 0.1493591), wk = 0.0036232 k( 17) = ( 0.1951219 -0.1126537 0.1593164), wk = 0.0036232 k( 18) = ( 0.2073171 -0.1196946 0.1692737), wk = 0.0036232 k( 19) = ( 0.2195122 -0.1267354 0.1792310), wk = 0.0036232 k( 20) = ( 0.2317073 -0.1337763 0.1891882), wk = 0.0036232 k( 21) = ( 0.2439024 -0.1408171 0.1991455), wk = 0.0036232 k( 22) = ( 0.2560976 -0.1478580 0.2091028), wk = 0.0036232 k( 23) = ( 0.2682927 -0.1548989 0.2190601), wk = 0.0036232 k( 24) = ( 0.2804878 -0.1619397 0.2290173), wk = 0.0036232 k( 25) = ( 0.2926829 -0.1689806 0.2389746), wk = 0.0036232 k( 26) = ( 0.3048781 -0.1760214 0.2489319), wk = 0.0036232 k( 27) = ( 0.3170732 -0.1830623 0.2588892), wk = 0.0036232 k( 28) = ( 0.3292683 -0.1901031 0.2688464), wk = 0.0036232 k( 29) = ( 0.3414634 -0.1971440 0.2788037), wk = 0.0036232 k( 30) = ( 0.3536585 -0.2041849 0.2887610), wk = 0.0036232 k( 31) = ( 0.3658537 -0.2112257 0.2987183), wk = 0.0036232 k( 32) = ( 0.3780488 -0.2182666 0.3086755), wk = 0.0036232 k( 33) = ( 0.3902439 -0.2253074 0.3186328), wk = 0.0036232 k( 34) = ( 0.4024390 -0.2323483 0.3285901), wk = 0.0036232 k( 35) = ( 0.4146341 -0.2393891 0.3385474), wk = 0.0036232 k( 36) = ( 0.4268293 -0.2464300 0.3485046), wk = 0.0036232 k( 37) = ( 0.4390244 -0.2534708 0.3584619), wk = 0.0036232 k( 38) = ( 0.4512195 -0.2605117 0.3684192), wk = 0.0036232 k( 39) = ( 0.4634146 -0.2675526 0.3783765), wk = 0.0036232 k( 40) = ( 0.4756098 -0.2745934 0.3883337), wk = 0.0036232 k( 41) = ( 0.4878049 -0.2816343 0.3982910), wk = 0.0036232 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0036232 k( 43) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0036232 k( 44) = ( 0.5000000 -0.2749287 0.4179685), wk = 0.0036232 k( 45) = ( 0.5000000 -0.2611823 0.4276887), wk = 0.0036232 k( 46) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0036232 k( 47) = ( 0.5000000 -0.2336894 0.4471291), wk = 0.0036232 k( 48) = ( 0.5000000 -0.2199430 0.4568493), wk = 0.0036232 k( 49) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0036232 k( 50) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0036232 k( 51) = ( 0.5000000 -0.1787036 0.4860099), wk = 0.0036232 k( 52) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0036232 k( 53) = ( 0.5000000 -0.1512108 0.5054503), wk = 0.0036232 k( 54) = ( 0.5000000 -0.1374644 0.5151705), wk = 0.0036232 k( 55) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0036232 k( 56) = ( 0.5000000 -0.1099715 0.5346109), wk = 0.0036232 k( 57) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0036232 k( 58) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0036232 k( 59) = ( 0.5000000 -0.0687322 0.5637714), wk = 0.0036232 k( 60) = ( 0.5000000 -0.0549857 0.5734916), wk = 0.0036232 k( 61) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0036232 k( 62) = ( 0.5000000 -0.0274929 0.5929320), wk = 0.0036232 k( 63) = ( 0.5000000 -0.0137464 0.6026522), wk = 0.0036232 k( 64) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0036232 k( 65) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0036232 k( 66) = ( 0.4916667 0.0144338 0.6123724), wk = 0.0036232 k( 67) = ( 0.4833333 0.0288675 0.6123724), wk = 0.0036232 k( 68) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0036232 k( 69) = ( 0.4666667 0.0577350 0.6123724), wk = 0.0036232 k( 70) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0036232 k( 71) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0036232 k( 72) = ( 0.4416667 0.1010363 0.6123724), wk = 0.0036232 k( 73) = ( 0.4333333 0.1154701 0.6123724), wk = 0.0036232 k( 74) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0036232 k( 75) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0036232 k( 76) = ( 0.4083333 0.1587713 0.6123724), wk = 0.0036232 k( 77) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0036232 k( 78) = ( 0.3916667 0.1876388 0.6123724), wk = 0.0036232 k( 79) = ( 0.3833333 0.2020726 0.6123724), wk = 0.0036232 k( 80) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0036232 k( 81) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0036232 k( 82) = ( 0.3664773 0.2115858 0.5984549), wk = 0.0036232 k( 83) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0036232 k( 84) = ( 0.3494318 0.2017446 0.5706198), wk = 0.0036232 k( 85) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0036232 k( 86) = ( 0.3323864 0.1919034 0.5427847), wk = 0.0036232 k( 87) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0036232 k( 88) = ( 0.3153409 0.1820622 0.5149495), wk = 0.0036232 k( 89) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0036232 k( 90) = ( 0.2982955 0.1722210 0.4871144), wk = 0.0036232 k( 91) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0036232 k( 92) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0036232 k( 93) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0036232 k( 94) = ( 0.2642045 0.1525386 0.4314442), wk = 0.0036232 k( 95) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0036232 k( 96) = ( 0.2471591 0.1426974 0.4036091), wk = 0.0036232 k( 97) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0036232 k( 98) = ( 0.2301136 0.1328562 0.3757740), wk = 0.0036232 k( 99) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0036232 k( 100) = ( 0.2130682 0.1230150 0.3479389), wk = 0.0036232 k( 101) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0036232 k( 102) = ( 0.1960227 0.1131738 0.3201038), wk = 0.0036232 k( 103) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0036232 k( 104) = ( 0.1789773 0.1033326 0.2922687), wk = 0.0036232 k( 105) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0036232 k( 106) = ( 0.1619318 0.0934914 0.2644336), wk = 0.0036232 k( 107) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0036232 k( 108) = ( 0.1448864 0.0836502 0.2365984), wk = 0.0036232 k( 109) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0036232 k( 110) = ( 0.1278409 0.0738090 0.2087633), wk = 0.0036232 k( 111) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0036232 k( 112) = ( 0.1107955 0.0639678 0.1809282), wk = 0.0036232 k( 113) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0036232 k( 114) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0036232 k( 115) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0036232 k( 116) = ( 0.0767045 0.0442854 0.1252580), wk = 0.0036232 k( 117) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0036232 k( 118) = ( 0.0596591 0.0344442 0.0974229), wk = 0.0036232 k( 119) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0036232 k( 120) = ( 0.0426136 0.0246030 0.0695878), wk = 0.0036232 k( 121) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0036232 k( 122) = ( 0.0255682 0.0147618 0.0417527), wk = 0.0036232 k( 123) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0036232 k( 124) = ( 0.0085227 0.0049206 0.0139175), wk = 0.0036232 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 127) = ( 0.0138889 0.0080188 0.0056701), wk = 0.0036232 k( 128) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0036232 k( 129) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0036232 k( 130) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0036232 k( 131) = ( 0.0694444 0.0400938 0.0283506), wk = 0.0036232 k( 132) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0036232 k( 133) = ( 0.0972222 0.0561313 0.0396908), wk = 0.0036232 k( 134) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0036232 k( 135) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0036232 k( 136) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0036232 k( 137) = ( 0.1527778 0.0882063 0.0623713), wk = 0.0036232 k( 138) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0036232 k( 139) = ( 0.1805556 0.1042438 0.0737115), wk = 0.0036232 k( 140) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0036232 k( 141) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0036232 k( 142) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0036232 k( 143) = ( 0.2361111 0.1363188 0.0963920), wk = 0.0036232 k( 144) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0036232 k( 145) = ( 0.2638889 0.1523563 0.1077322), wk = 0.0036232 k( 146) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0036232 k( 147) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0036232 k( 148) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0036232 k( 149) = ( 0.3194444 0.1844313 0.1304126), wk = 0.0036232 k( 150) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0036232 k( 151) = ( 0.3472222 0.2004688 0.1417529), wk = 0.0036232 k( 152) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0036232 k( 153) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0036232 k( 154) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0036232 k( 155) = ( 0.4027778 0.2325439 0.1644333), wk = 0.0036232 k( 156) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0036232 k( 157) = ( 0.4305556 0.2485814 0.1757736), wk = 0.0036232 k( 158) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0036232 k( 159) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0036232 k( 160) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0036232 k( 161) = ( 0.4861111 0.2806564 0.1984540), wk = 0.0036232 k( 162) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0036232 k( 163) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0036232 k( 164) = ( 0.5050000 0.2742414 0.2122891), wk = 0.0036232 k( 165) = ( 0.5100000 0.2598076 0.2204541), wk = 0.0036232 k( 166) = ( 0.5150000 0.2453739 0.2286190), wk = 0.0036232 k( 167) = ( 0.5200000 0.2309401 0.2367840), wk = 0.0036232 k( 168) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0036232 k( 169) = ( 0.5300000 0.2020726 0.2531139), wk = 0.0036232 k( 170) = ( 0.5350000 0.1876388 0.2612789), wk = 0.0036232 k( 171) = ( 0.5400000 0.1732051 0.2694439), wk = 0.0036232 k( 172) = ( 0.5450000 0.1587713 0.2776088), wk = 0.0036232 k( 173) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0036232 k( 174) = ( 0.5550000 0.1299038 0.2939388), wk = 0.0036232 k( 175) = ( 0.5600000 0.1154701 0.3021037), wk = 0.0036232 k( 176) = ( 0.5650000 0.1010363 0.3102687), wk = 0.0036232 k( 177) = ( 0.5700000 0.0866025 0.3184337), wk = 0.0036232 k( 178) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0036232 k( 179) = ( 0.5800000 0.0577350 0.3347636), wk = 0.0036232 k( 180) = ( 0.5850000 0.0433013 0.3429286), wk = 0.0036232 k( 181) = ( 0.5900000 0.0288675 0.3510935), wk = 0.0036232 k( 182) = ( 0.5950000 0.0144338 0.3592585), wk = 0.0036232 k( 183) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0036232 k( 184) = ( 0.6050000 -0.0144338 0.3755884), wk = 0.0036232 k( 185) = ( 0.6100000 -0.0288675 0.3837534), wk = 0.0036232 k( 186) = ( 0.6150000 -0.0433013 0.3919184), wk = 0.0036232 k( 187) = ( 0.6200000 -0.0577350 0.4000833), wk = 0.0036232 k( 188) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0036232 k( 189) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0036232 k( 190) = ( 0.6166667 -0.0673575 0.4218566), wk = 0.0036232 k( 191) = ( 0.6083333 -0.0625463 0.4354648), wk = 0.0036232 k( 192) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0036232 k( 193) = ( 0.5916667 -0.0529238 0.4626814), wk = 0.0036232 k( 194) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0036232 k( 195) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0036232 k( 196) = ( 0.5666667 -0.0384900 0.5035062), wk = 0.0036232 k( 197) = ( 0.5583333 -0.0336788 0.5171145), wk = 0.0036232 k( 198) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0036232 k( 199) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0036232 k( 200) = ( 0.5333333 -0.0192450 0.5579393), wk = 0.0036232 k( 201) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0036232 k( 202) = ( 0.5166667 -0.0096225 0.5851559), wk = 0.0036232 k( 203) = ( 0.5083333 -0.0048113 0.5987642), wk = 0.0036232 k( 204) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0036232 k( 205) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0036232 k( 206) = ( 0.5000000 0.0099543 0.5982949), wk = 0.0036232 k( 207) = ( 0.5000000 0.0199086 0.5842174), wk = 0.0036232 k( 208) = ( 0.5000000 0.0298629 0.5701399), wk = 0.0036232 k( 209) = ( 0.5000000 0.0398173 0.5560623), wk = 0.0036232 k( 210) = ( 0.5000000 0.0497716 0.5419848), wk = 0.0036232 k( 211) = ( 0.5000000 0.0597259 0.5279073), wk = 0.0036232 k( 212) = ( 0.5000000 0.0696802 0.5138297), wk = 0.0036232 k( 213) = ( 0.5000000 0.0796345 0.4997522), wk = 0.0036232 k( 214) = ( 0.5000000 0.0895888 0.4856747), wk = 0.0036232 k( 215) = ( 0.5000000 0.0995432 0.4715972), wk = 0.0036232 k( 216) = ( 0.5000000 0.1094975 0.4575196), wk = 0.0036232 k( 217) = ( 0.5000000 0.1194518 0.4434421), wk = 0.0036232 k( 218) = ( 0.5000000 0.1294061 0.4293646), wk = 0.0036232 k( 219) = ( 0.5000000 0.1393604 0.4152870), wk = 0.0036232 k( 220) = ( 0.5000000 0.1493147 0.4012095), wk = 0.0036232 k( 221) = ( 0.5000000 0.1592690 0.3871320), wk = 0.0036232 k( 222) = ( 0.5000000 0.1692233 0.3730545), wk = 0.0036232 k( 223) = ( 0.5000000 0.1791777 0.3589770), wk = 0.0036232 k( 224) = ( 0.5000000 0.1891320 0.3448994), wk = 0.0036232 k( 225) = ( 0.5000000 0.1990863 0.3308219), wk = 0.0036232 k( 226) = ( 0.5000000 0.2090406 0.3167444), wk = 0.0036232 k( 227) = ( 0.5000000 0.2189949 0.3026668), wk = 0.0036232 k( 228) = ( 0.5000000 0.2289492 0.2885893), wk = 0.0036232 k( 229) = ( 0.5000000 0.2389036 0.2745118), wk = 0.0036232 k( 230) = ( 0.5000000 0.2488579 0.2604343), wk = 0.0036232 k( 231) = ( 0.5000000 0.2588122 0.2463567), wk = 0.0036232 k( 232) = ( 0.5000000 0.2687665 0.2322792), wk = 0.0036232 k( 233) = ( 0.5000000 0.2787208 0.2182017), wk = 0.0036232 k( 234) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0036232 k( 235) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0036232 k( 236) = ( 0.4950000 0.2857884 0.2204541), wk = 0.0036232 k( 237) = ( 0.4900000 0.2829016 0.2367840), wk = 0.0036232 k( 238) = ( 0.4850000 0.2800149 0.2531139), wk = 0.0036232 k( 239) = ( 0.4800000 0.2771281 0.2694439), wk = 0.0036232 k( 240) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0036232 k( 241) = ( 0.4700000 0.2713546 0.3021037), wk = 0.0036232 k( 242) = ( 0.4650000 0.2684679 0.3184337), wk = 0.0036232 k( 243) = ( 0.4600000 0.2655811 0.3347636), wk = 0.0036232 k( 244) = ( 0.4550000 0.2626944 0.3510935), wk = 0.0036232 k( 245) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0036232 k( 246) = ( 0.4450000 0.2569209 0.3837534), wk = 0.0036232 k( 247) = ( 0.4400000 0.2540341 0.4000833), wk = 0.0036232 k( 248) = ( 0.4350000 0.2511474 0.4164133), wk = 0.0036232 k( 249) = ( 0.4300000 0.2482606 0.4327432), wk = 0.0036232 k( 250) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0036232 k( 251) = ( 0.4200000 0.2424871 0.4654031), wk = 0.0036232 k( 252) = ( 0.4150000 0.2396004 0.4817330), wk = 0.0036232 k( 253) = ( 0.4100000 0.2367136 0.4980629), wk = 0.0036232 k( 254) = ( 0.4050000 0.2338269 0.5143928), wk = 0.0036232 k( 255) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0036232 k( 256) = ( 0.3950000 0.2280534 0.5470527), wk = 0.0036232 k( 257) = ( 0.3900000 0.2251666 0.5633826), wk = 0.0036232 k( 258) = ( 0.3850000 0.2222799 0.5797126), wk = 0.0036232 k( 259) = ( 0.3800000 0.2193931 0.5960425), wk = 0.0036232 k( 260) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0036232 k( 261) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0036232 k( 262) = ( 0.6166667 -0.0866025 0.4082483), wk = 0.0036232 k( 263) = ( 0.6083333 -0.1010363 0.4082483), wk = 0.0036232 k( 264) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0036232 k( 265) = ( 0.5916667 -0.1299038 0.4082483), wk = 0.0036232 k( 266) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0036232 k( 267) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0036232 k( 268) = ( 0.5666667 -0.1732051 0.4082483), wk = 0.0036232 k( 269) = ( 0.5583333 -0.1876388 0.4082483), wk = 0.0036232 k( 270) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0036232 k( 271) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0036232 k( 272) = ( 0.5333333 -0.2309401 0.4082483), wk = 0.0036232 k( 273) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0036232 k( 274) = ( 0.5166667 -0.2598076 0.4082483), wk = 0.0036232 k( 275) = ( 0.5083333 -0.2742414 0.4082483), wk = 0.0036232 k( 276) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0036232 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 2) = ( 0.0121951 -0.0000000 0.0121951), wk = 0.0036232 k( 3) = ( 0.0243902 -0.0000000 0.0243902), wk = 0.0036232 k( 4) = ( 0.0365854 -0.0000000 0.0365854), wk = 0.0036232 k( 5) = ( 0.0487805 -0.0000000 0.0487805), wk = 0.0036232 k( 6) = ( 0.0609756 -0.0000000 0.0609756), wk = 0.0036232 k( 7) = ( 0.0731707 -0.0000000 0.0731707), wk = 0.0036232 k( 8) = ( 0.0853658 -0.0000000 0.0853658), wk = 0.0036232 k( 9) = ( 0.0975610 -0.0000000 0.0975610), wk = 0.0036232 k( 10) = ( 0.1097561 -0.0000000 0.1097561), wk = 0.0036232 k( 11) = ( 0.1219512 -0.0000000 0.1219512), wk = 0.0036232 k( 12) = ( 0.1341463 -0.0000000 0.1341463), wk = 0.0036232 k( 13) = ( 0.1463415 -0.0000000 0.1463415), wk = 0.0036232 k( 14) = ( 0.1585366 0.0000000 0.1585366), wk = 0.0036232 k( 15) = ( 0.1707317 -0.0000000 0.1707317), wk = 0.0036232 k( 16) = ( 0.1829268 -0.0000000 0.1829268), wk = 0.0036232 k( 17) = ( 0.1951219 -0.0000000 0.1951219), wk = 0.0036232 k( 18) = ( 0.2073171 -0.0000000 0.2073171), wk = 0.0036232 k( 19) = ( 0.2195122 -0.0000000 0.2195122), wk = 0.0036232 k( 20) = ( 0.2317073 -0.0000000 0.2317073), wk = 0.0036232 k( 21) = ( 0.2439024 -0.0000000 0.2439024), wk = 0.0036232 k( 22) = ( 0.2560976 0.0000000 0.2560976), wk = 0.0036232 k( 23) = ( 0.2682927 -0.0000000 0.2682927), wk = 0.0036232 k( 24) = ( 0.2804878 -0.0000000 0.2804878), wk = 0.0036232 k( 25) = ( 0.2926829 -0.0000000 0.2926829), wk = 0.0036232 k( 26) = ( 0.3048781 -0.0000000 0.3048781), wk = 0.0036232 k( 27) = ( 0.3170732 -0.0000000 0.3170732), wk = 0.0036232 k( 28) = ( 0.3292683 -0.0000000 0.3292683), wk = 0.0036232 k( 29) = ( 0.3414634 -0.0000000 0.3414634), wk = 0.0036232 k( 30) = ( 0.3536585 -0.0000000 0.3536585), wk = 0.0036232 k( 31) = ( 0.3658537 -0.0000000 0.3658537), wk = 0.0036232 k( 32) = ( 0.3780488 0.0000000 0.3780488), wk = 0.0036232 k( 33) = ( 0.3902439 -0.0000000 0.3902439), wk = 0.0036232 k( 34) = ( 0.4024390 -0.0000000 0.4024390), wk = 0.0036232 k( 35) = ( 0.4146341 -0.0000000 0.4146341), wk = 0.0036232 k( 36) = ( 0.4268293 -0.0000000 0.4268293), wk = 0.0036232 k( 37) = ( 0.4390244 -0.0000000 0.4390244), wk = 0.0036232 k( 38) = ( 0.4512195 -0.0000000 0.4512195), wk = 0.0036232 k( 39) = ( 0.4634146 -0.0000000 0.4634146), wk = 0.0036232 k( 40) = ( 0.4756098 -0.0000000 0.4756098), wk = 0.0036232 k( 41) = ( 0.4878049 -0.0000000 0.4878049), wk = 0.0036232 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036232 k( 43) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036232 k( 44) = ( 0.5000000 0.0119048 0.5119048), wk = 0.0036232 k( 45) = ( 0.5000000 0.0238095 0.5238095), wk = 0.0036232 k( 46) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0036232 k( 47) = ( 0.5000000 0.0476190 0.5476190), wk = 0.0036232 k( 48) = ( 0.5000000 0.0595238 0.5595238), wk = 0.0036232 k( 49) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0036232 k( 50) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0036232 k( 51) = ( 0.5000000 0.0952381 0.5952381), wk = 0.0036232 k( 52) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0036232 k( 53) = ( 0.5000000 0.1190476 0.6190476), wk = 0.0036232 k( 54) = ( 0.5000000 0.1309524 0.6309524), wk = 0.0036232 k( 55) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0036232 k( 56) = ( 0.5000000 0.1547619 0.6547619), wk = 0.0036232 k( 57) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0036232 k( 58) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0036232 k( 59) = ( 0.5000000 0.1904762 0.6904762), wk = 0.0036232 k( 60) = ( 0.5000000 0.2023810 0.7023810), wk = 0.0036232 k( 61) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0036232 k( 62) = ( 0.5000000 0.2261905 0.7261905), wk = 0.0036232 k( 63) = ( 0.5000000 0.2380952 0.7380952), wk = 0.0036232 k( 64) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0036232 k( 65) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0036232 k( 66) = ( 0.4916667 0.2583333 0.7500000), wk = 0.0036232 k( 67) = ( 0.4833333 0.2666667 0.7500000), wk = 0.0036232 k( 68) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0036232 k( 69) = ( 0.4666667 0.2833333 0.7500000), wk = 0.0036232 k( 70) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0036232 k( 71) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0036232 k( 72) = ( 0.4416667 0.3083333 0.7500000), wk = 0.0036232 k( 73) = ( 0.4333333 0.3166667 0.7500000), wk = 0.0036232 k( 74) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0036232 k( 75) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0036232 k( 76) = ( 0.4083333 0.3416667 0.7500000), wk = 0.0036232 k( 77) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0036232 k( 78) = ( 0.3916667 0.3583333 0.7500000), wk = 0.0036232 k( 79) = ( 0.3833333 0.3666667 0.7500000), wk = 0.0036232 k( 80) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0036232 k( 81) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0036232 k( 82) = ( 0.3664773 0.3664773 0.7329546), wk = 0.0036232 k( 83) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0036232 k( 84) = ( 0.3494318 0.3494318 0.6988636), wk = 0.0036232 k( 85) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0036232 k( 86) = ( 0.3323864 0.3323864 0.6647727), wk = 0.0036232 k( 87) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0036232 k( 88) = ( 0.3153409 0.3153409 0.6306818), wk = 0.0036232 k( 89) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0036232 k( 90) = ( 0.2982955 0.2982955 0.5965909), wk = 0.0036232 k( 91) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0036232 k( 92) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0036232 k( 93) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0036232 k( 94) = ( 0.2642045 0.2642045 0.5284091), wk = 0.0036232 k( 95) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0036232 k( 96) = ( 0.2471591 0.2471591 0.4943182), wk = 0.0036232 k( 97) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0036232 k( 98) = ( 0.2301136 0.2301136 0.4602273), wk = 0.0036232 k( 99) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0036232 k( 100) = ( 0.2130682 0.2130682 0.4261364), wk = 0.0036232 k( 101) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0036232 k( 102) = ( 0.1960227 0.1960227 0.3920455), wk = 0.0036232 k( 103) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0036232 k( 104) = ( 0.1789773 0.1789773 0.3579545), wk = 0.0036232 k( 105) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0036232 k( 106) = ( 0.1619318 0.1619318 0.3238636), wk = 0.0036232 k( 107) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0036232 k( 108) = ( 0.1448864 0.1448864 0.2897727), wk = 0.0036232 k( 109) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0036232 k( 110) = ( 0.1278409 0.1278409 0.2556818), wk = 0.0036232 k( 111) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0036232 k( 112) = ( 0.1107955 0.1107955 0.2215909), wk = 0.0036232 k( 113) = ( 0.1022727 0.1022727 0.2045455), wk = 0.0036232 k( 114) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0036232 k( 115) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0036232 k( 116) = ( 0.0767045 0.0767045 0.1534091), wk = 0.0036232 k( 117) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0036232 k( 118) = ( 0.0596591 0.0596591 0.1193182), wk = 0.0036232 k( 119) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0036232 k( 120) = ( 0.0426136 0.0426136 0.0852273), wk = 0.0036232 k( 121) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0036232 k( 122) = ( 0.0255682 0.0255682 0.0511364), wk = 0.0036232 k( 123) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0036232 k( 124) = ( 0.0085227 0.0085227 0.0170455), wk = 0.0036232 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036232 k( 127) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0036232 k( 128) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0036232 k( 129) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0036232 k( 130) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0036232 k( 131) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0036232 k( 132) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0036232 k( 133) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0036232 k( 134) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0036232 k( 135) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0036232 k( 136) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0036232 k( 137) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0036232 k( 138) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0036232 k( 139) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0036232 k( 140) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0036232 k( 141) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0036232 k( 142) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0036232 k( 143) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0036232 k( 144) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0036232 k( 145) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0036232 k( 146) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0036232 k( 147) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0036232 k( 148) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0036232 k( 149) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0036232 k( 150) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0036232 k( 151) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0036232 k( 152) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0036232 k( 153) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0036232 k( 154) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0036232 k( 155) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0036232 k( 156) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0036232 k( 157) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0036232 k( 158) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0036232 k( 159) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0036232 k( 160) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0036232 k( 161) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0036232 k( 162) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 164) = ( 0.5050000 0.4900000 0.5050000), wk = 0.0036232 k( 165) = ( 0.5100000 0.4800000 0.5100000), wk = 0.0036232 k( 166) = ( 0.5150000 0.4700000 0.5150000), wk = 0.0036232 k( 167) = ( 0.5200000 0.4600000 0.5200000), wk = 0.0036232 k( 168) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0036232 k( 169) = ( 0.5300000 0.4400000 0.5300000), wk = 0.0036232 k( 170) = ( 0.5350000 0.4300000 0.5350000), wk = 0.0036232 k( 171) = ( 0.5400000 0.4200000 0.5400000), wk = 0.0036232 k( 172) = ( 0.5450000 0.4100000 0.5450000), wk = 0.0036232 k( 173) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0036232 k( 174) = ( 0.5550000 0.3900000 0.5550000), wk = 0.0036232 k( 175) = ( 0.5600000 0.3800000 0.5600000), wk = 0.0036232 k( 176) = ( 0.5650000 0.3700000 0.5650000), wk = 0.0036232 k( 177) = ( 0.5700000 0.3600000 0.5700000), wk = 0.0036232 k( 178) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0036232 k( 179) = ( 0.5800000 0.3400000 0.5800000), wk = 0.0036232 k( 180) = ( 0.5850000 0.3300000 0.5850000), wk = 0.0036232 k( 181) = ( 0.5900000 0.3200000 0.5900000), wk = 0.0036232 k( 182) = ( 0.5950000 0.3100000 0.5950000), wk = 0.0036232 k( 183) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0036232 k( 184) = ( 0.6050000 0.2900000 0.6050000), wk = 0.0036232 k( 185) = ( 0.6100000 0.2800000 0.6100000), wk = 0.0036232 k( 186) = ( 0.6150000 0.2700000 0.6150000), wk = 0.0036232 k( 187) = ( 0.6200000 0.2600000 0.6200000), wk = 0.0036232 k( 188) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0036232 k( 189) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0036232 k( 190) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0036232 k( 191) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0036232 k( 192) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0036232 k( 193) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0036232 k( 194) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0036232 k( 195) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0036232 k( 196) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0036232 k( 197) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0036232 k( 198) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0036232 k( 199) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0036232 k( 200) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0036232 k( 201) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0036232 k( 202) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0036232 k( 203) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0036232 k( 204) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0036232 k( 205) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0036232 k( 206) = ( 0.5000000 0.2586207 0.7413793), wk = 0.0036232 k( 207) = ( 0.5000000 0.2672414 0.7327586), wk = 0.0036232 k( 208) = ( 0.5000000 0.2758621 0.7241379), wk = 0.0036232 k( 209) = ( 0.5000000 0.2844828 0.7155172), wk = 0.0036232 k( 210) = ( 0.5000000 0.2931034 0.7068965), wk = 0.0036232 k( 211) = ( 0.5000000 0.3017241 0.6982759), wk = 0.0036232 k( 212) = ( 0.5000000 0.3103448 0.6896552), wk = 0.0036232 k( 213) = ( 0.5000000 0.3189655 0.6810345), wk = 0.0036232 k( 214) = ( 0.5000000 0.3275862 0.6724138), wk = 0.0036232 k( 215) = ( 0.5000000 0.3362069 0.6637931), wk = 0.0036232 k( 216) = ( 0.5000000 0.3448276 0.6551724), wk = 0.0036232 k( 217) = ( 0.5000000 0.3534483 0.6465517), wk = 0.0036232 k( 218) = ( 0.5000000 0.3620690 0.6379310), wk = 0.0036232 k( 219) = ( 0.5000000 0.3706897 0.6293103), wk = 0.0036232 k( 220) = ( 0.5000000 0.3793103 0.6206897), wk = 0.0036232 k( 221) = ( 0.5000000 0.3879310 0.6120690), wk = 0.0036232 k( 222) = ( 0.5000000 0.3965517 0.6034483), wk = 0.0036232 k( 223) = ( 0.5000000 0.4051724 0.5948276), wk = 0.0036232 k( 224) = ( 0.5000000 0.4137931 0.5862069), wk = 0.0036232 k( 225) = ( 0.5000000 0.4224138 0.5775862), wk = 0.0036232 k( 226) = ( 0.5000000 0.4310345 0.5689655), wk = 0.0036232 k( 227) = ( 0.5000000 0.4396552 0.5603448), wk = 0.0036232 k( 228) = ( 0.5000000 0.4482759 0.5517241), wk = 0.0036232 k( 229) = ( 0.5000000 0.4568966 0.5431035), wk = 0.0036232 k( 230) = ( 0.5000000 0.4655172 0.5344828), wk = 0.0036232 k( 231) = ( 0.5000000 0.4741379 0.5258621), wk = 0.0036232 k( 232) = ( 0.5000000 0.4827586 0.5172414), wk = 0.0036232 k( 233) = ( 0.5000000 0.4913793 0.5086207), wk = 0.0036232 k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 235) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036232 k( 236) = ( 0.4950000 0.4950000 0.5100000), wk = 0.0036232 k( 237) = ( 0.4900000 0.4900000 0.5200000), wk = 0.0036232 k( 238) = ( 0.4850000 0.4850000 0.5300000), wk = 0.0036232 k( 239) = ( 0.4800000 0.4800000 0.5400000), wk = 0.0036232 k( 240) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0036232 k( 241) = ( 0.4700000 0.4700000 0.5600000), wk = 0.0036232 k( 242) = ( 0.4650000 0.4650000 0.5700000), wk = 0.0036232 k( 243) = ( 0.4600000 0.4600000 0.5800000), wk = 0.0036232 k( 244) = ( 0.4550000 0.4550000 0.5900000), wk = 0.0036232 k( 245) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0036232 k( 246) = ( 0.4450000 0.4450000 0.6100000), wk = 0.0036232 k( 247) = ( 0.4400000 0.4400000 0.6200000), wk = 0.0036232 k( 248) = ( 0.4350000 0.4350000 0.6300000), wk = 0.0036232 k( 249) = ( 0.4300000 0.4300000 0.6400000), wk = 0.0036232 k( 250) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0036232 k( 251) = ( 0.4200000 0.4200000 0.6600000), wk = 0.0036232 k( 252) = ( 0.4150000 0.4150000 0.6700000), wk = 0.0036232 k( 253) = ( 0.4100000 0.4100000 0.6800000), wk = 0.0036232 k( 254) = ( 0.4050000 0.4050000 0.6900000), wk = 0.0036232 k( 255) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0036232 k( 256) = ( 0.3950000 0.3950000 0.7100000), wk = 0.0036232 k( 257) = ( 0.3900000 0.3900000 0.7200000), wk = 0.0036232 k( 258) = ( 0.3850000 0.3850000 0.7300000), wk = 0.0036232 k( 259) = ( 0.3800000 0.3800000 0.7400000), wk = 0.0036232 k( 260) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0036232 k( 261) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0036232 k( 262) = ( 0.6166667 0.2333333 0.6166667), wk = 0.0036232 k( 263) = ( 0.6083333 0.2166667 0.6083333), wk = 0.0036232 k( 264) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0036232 k( 265) = ( 0.5916667 0.1833333 0.5916667), wk = 0.0036232 k( 266) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0036232 k( 267) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0036232 k( 268) = ( 0.5666667 0.1333333 0.5666667), wk = 0.0036232 k( 269) = ( 0.5583333 0.1166667 0.5583333), wk = 0.0036232 k( 270) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0036232 k( 271) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0036232 k( 272) = ( 0.5333333 0.0666667 0.5333333), wk = 0.0036232 k( 273) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0036232 k( 274) = ( 0.5166667 0.0333333 0.5166667), wk = 0.0036232 k( 275) = ( 0.5083333 0.0166667 0.5083333), wk = 0.0036232 k( 276) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0036232 Dense grid: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 162, 32) NL pseudopotentials 0.13 Mb ( 81, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.00 Mb ( 419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 162, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Rb2Te.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 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 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 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 4.2 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.4 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.5 secs Computing kpt #: 25 total cpu time spent up to now is 8.8 secs Computing kpt #: 26 total cpu time spent up to now is 9.0 secs Computing kpt #: 27 total cpu time spent up to now is 9.2 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.7 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.1 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.6 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.1 secs Computing kpt #: 36 total cpu time spent up to now is 11.3 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.2 secs Computing kpt #: 39 total cpu time spent up to now is 12.7 secs Computing kpt #: 40 total cpu time spent up to now is 13.2 secs Computing kpt #: 41 total cpu time spent up to now is 13.6 secs Computing kpt #: 42 total cpu time spent up to now is 13.9 secs Computing kpt #: 43 total cpu time spent up to now is 14.3 secs Computing kpt #: 44 total cpu time spent up to now is 14.6 secs Computing kpt #: 45 total cpu time spent up to now is 15.0 secs Computing kpt #: 46 total cpu time spent up to now is 15.2 secs Computing kpt #: 47 total cpu time spent up to now is 15.6 secs Computing kpt #: 48 total cpu time spent up to now is 15.8 secs Computing kpt #: 49 total cpu time spent up to now is 16.1 secs Computing kpt #: 50 total cpu time spent up to now is 16.4 secs Computing kpt #: 51 total cpu time spent up to now is 16.7 secs Computing kpt #: 52 total cpu time spent up to now is 17.0 secs Computing kpt #: 53 total cpu time spent up to now is 17.2 secs Computing kpt #: 54 total cpu time spent up to now is 17.5 secs Computing kpt #: 55 total cpu time spent up to now is 17.7 secs Computing kpt #: 56 total cpu time spent up to now is 18.0 secs Computing kpt #: 57 total cpu time spent up to now is 18.2 secs Computing kpt #: 58 total cpu time spent up to now is 18.4 secs Computing kpt #: 59 total cpu time spent up to now is 18.6 secs Computing kpt #: 60 total cpu time spent up to now is 18.8 secs Computing kpt #: 61 total cpu time spent up to now is 19.1 secs Computing kpt #: 62 total cpu time spent up to now is 19.3 secs Computing kpt #: 63 total cpu time spent up to now is 19.5 secs Computing kpt #: 64 total cpu time spent up to now is 19.7 secs Computing kpt #: 65 total cpu time spent up to now is 19.9 secs Computing kpt #: 66 total cpu time spent up to now is 20.1 secs Computing kpt #: 67 total cpu time spent up to now is 20.3 secs Computing kpt #: 68 total cpu time spent up to now is 20.5 secs Computing kpt #: 69 total cpu time spent up to now is 20.8 secs Computing kpt #: 70 total cpu time spent up to now is 21.0 secs Computing kpt #: 71 total cpu time spent up to now is 21.2 secs Computing kpt #: 72 total cpu time spent up to now is 21.4 secs Computing kpt #: 73 total cpu time spent up to now is 21.6 secs Computing kpt #: 74 total cpu time spent up to now is 21.9 secs Computing kpt #: 75 total cpu time spent up to now is 22.1 secs Computing kpt #: 76 total cpu time spent up to now is 22.3 secs Computing kpt #: 77 total cpu time spent up to now is 22.6 secs Computing kpt #: 78 total cpu time spent up to now is 22.8 secs Computing kpt #: 79 total cpu time spent up to now is 23.1 secs Computing kpt #: 80 total cpu time spent up to now is 23.3 secs Computing kpt #: 81 total cpu time spent up to now is 23.6 secs Computing kpt #: 82 total cpu time spent up to now is 23.9 secs Computing kpt #: 83 total cpu time spent up to now is 24.1 secs Computing kpt #: 84 total cpu time spent up to now is 24.4 secs Computing kpt #: 85 total cpu time spent up to now is 24.7 secs Computing kpt #: 86 total cpu time spent up to now is 24.9 secs Computing kpt #: 87 total cpu time spent up to now is 25.1 secs Computing kpt #: 88 total cpu time spent up to now is 25.3 secs Computing kpt #: 89 total cpu time spent up to now is 25.5 secs Computing kpt #: 90 total cpu time spent up to now is 25.8 secs Computing kpt #: 91 total cpu time spent up to now is 26.0 secs Computing kpt #: 92 total cpu time spent up to now is 26.2 secs Computing kpt #: 93 total cpu time spent up to now is 26.4 secs Computing kpt #: 94 total cpu time spent up to now is 26.6 secs Computing kpt #: 95 total cpu time spent up to now is 26.8 secs Computing kpt #: 96 total cpu time spent up to now is 27.1 secs Computing kpt #: 97 total cpu time spent up to now is 27.3 secs Computing kpt #: 98 total cpu time spent up to now is 27.5 secs Computing kpt #: 99 total cpu time spent up to now is 27.7 secs Computing kpt #: 100 total cpu time spent up to now is 28.0 secs Computing kpt #: 101 total cpu time spent up to now is 28.3 secs Computing kpt #: 102 total cpu time spent up to now is 28.5 secs Computing kpt #: 103 total cpu time spent up to now is 28.8 secs Computing kpt #: 104 total cpu time spent up to now is 29.1 secs Computing kpt #: 105 total cpu time spent up to now is 29.4 secs Computing kpt #: 106 total cpu time spent up to now is 29.6 secs Computing kpt #: 107 total cpu time spent up to now is 29.9 secs Computing kpt #: 108 total cpu time spent up to now is 30.2 secs Computing kpt #: 109 total cpu time spent up to now is 30.5 secs Computing kpt #: 110 total cpu time spent up to now is 30.7 secs Computing kpt #: 111 total cpu time spent up to now is 31.0 secs Computing kpt #: 112 total cpu time spent up to now is 31.3 secs Computing kpt #: 113 total cpu time spent up to now is 31.5 secs Computing kpt #: 114 total cpu time spent up to now is 31.8 secs Computing kpt #: 115 total cpu time spent up to now is 32.1 secs Computing kpt #: 116 total cpu time spent up to now is 32.4 secs Computing kpt #: 117 total cpu time spent up to now is 32.7 secs Computing kpt #: 118 total cpu time spent up to now is 32.9 secs Computing kpt #: 119 total cpu time spent up to now is 33.2 secs Computing kpt #: 120 total cpu time spent up to now is 33.5 secs Computing kpt #: 121 total cpu time spent up to now is 33.7 secs Computing kpt #: 122 total cpu time spent up to now is 34.0 secs Computing kpt #: 123 total cpu time spent up to now is 34.3 secs Computing kpt #: 124 total cpu time spent up to now is 34.5 secs Computing kpt #: 125 total cpu time spent up to now is 34.8 secs Computing kpt #: 126 total cpu time spent up to now is 35.1 secs Computing kpt #: 127 total cpu time spent up to now is 35.4 secs Computing kpt #: 128 total cpu time spent up to now is 35.6 secs Computing kpt #: 129 total cpu time spent up to now is 35.9 secs Computing kpt #: 130 total cpu time spent up to now is 36.2 secs Computing kpt #: 131 total cpu time spent up to now is 36.4 secs Computing kpt #: 132 total cpu time spent up to now is 36.7 secs Computing kpt #: 133 total cpu time spent up to now is 37.0 secs Computing kpt #: 134 total cpu time spent up to now is 37.2 secs Computing kpt #: 135 total cpu time spent up to now is 37.4 secs Computing kpt #: 136 total cpu time spent up to now is 37.7 secs Computing kpt #: 137 total cpu time spent up to now is 37.9 secs Computing kpt #: 138 total cpu time spent up to now is 38.1 secs Computing kpt #: 139 total cpu time spent up to now is 38.4 secs Computing kpt #: 140 total cpu time spent up to now is 38.6 secs Computing kpt #: 141 total cpu time spent up to now is 38.8 secs Computing kpt #: 142 total cpu time spent up to now is 39.0 secs Computing kpt #: 143 total cpu time spent up to now is 39.2 secs Computing kpt #: 144 total cpu time spent up to now is 39.5 secs Computing kpt #: 145 total cpu time spent up to now is 39.7 secs Computing kpt #: 146 total cpu time spent up to now is 39.9 secs Computing kpt #: 147 total cpu time spent up to now is 40.1 secs Computing kpt #: 148 total cpu time spent up to now is 40.3 secs Computing kpt #: 149 total cpu time spent up to now is 40.5 secs Computing kpt #: 150 total cpu time spent up to now is 40.8 secs Computing kpt #: 151 total cpu time spent up to now is 41.0 secs Computing kpt #: 152 total cpu time spent up to now is 41.2 secs Computing kpt #: 153 total cpu time spent up to now is 41.4 secs Computing kpt #: 154 total cpu time spent up to now is 41.6 secs Computing kpt #: 155 total cpu time spent up to now is 41.8 secs Computing kpt #: 156 total cpu time spent up to now is 42.1 secs Computing kpt #: 157 total cpu time spent up to now is 42.3 secs Computing kpt #: 158 total cpu time spent up to now is 42.5 secs Computing kpt #: 159 total cpu time spent up to now is 42.7 secs Computing kpt #: 160 total cpu time spent up to now is 42.9 secs Computing kpt #: 161 total cpu time spent up to now is 43.2 secs Computing kpt #: 162 total cpu time spent up to now is 43.4 secs Computing kpt #: 163 total cpu time spent up to now is 43.6 secs Computing kpt #: 164 total cpu time spent up to now is 43.8 secs Computing kpt #: 165 total cpu time spent up to now is 44.0 secs Computing kpt #: 166 total cpu time spent up to now is 44.3 secs Computing kpt #: 167 total cpu time spent up to now is 44.5 secs Computing kpt #: 168 total cpu time spent up to now is 44.7 secs Computing kpt #: 169 total cpu time spent up to now is 44.9 secs Computing kpt #: 170 total cpu time spent up to now is 45.7 secs Computing kpt #: 171 total cpu time spent up to now is 45.9 secs Computing kpt #: 172 total cpu time spent up to now is 46.1 secs Computing kpt #: 173 total cpu time spent up to now is 46.4 secs Computing kpt #: 174 total cpu time spent up to now is 46.6 secs Computing kpt #: 175 total cpu time spent up to now is 46.8 secs Computing kpt #: 176 total cpu time spent up to now is 47.0 secs Computing kpt #: 177 total cpu time spent up to now is 47.2 secs Computing kpt #: 178 total cpu time spent up to now is 47.4 secs Computing kpt #: 179 total cpu time spent up to now is 47.7 secs Computing kpt #: 180 total cpu time spent up to now is 47.9 secs Computing kpt #: 181 total cpu time spent up to now is 48.1 secs Computing kpt #: 182 total cpu time spent up to now is 48.3 secs Computing kpt #: 183 total cpu time spent up to now is 48.6 secs Computing kpt #: 184 total cpu time spent up to now is 48.8 secs Computing kpt #: 185 total cpu time spent up to now is 49.1 secs Computing kpt #: 186 total cpu time spent up to now is 49.3 secs Computing kpt #: 187 total cpu time spent up to now is 49.6 secs Computing kpt #: 188 total cpu time spent up to now is 49.9 secs Computing kpt #: 189 total cpu time spent up to now is 50.1 secs Computing kpt #: 190 total cpu time spent up to now is 50.4 secs Computing kpt #: 191 total cpu time spent up to now is 50.6 secs Computing kpt #: 192 total cpu time spent up to now is 50.8 secs Computing kpt #: 193 total cpu time spent up to now is 51.1 secs Computing kpt #: 194 total cpu time spent up to now is 51.3 secs Computing kpt #: 195 total cpu time spent up to now is 51.5 secs Computing kpt #: 196 total cpu time spent up to now is 51.8 secs Computing kpt #: 197 total cpu time spent up to now is 52.0 secs Computing kpt #: 198 total cpu time spent up to now is 52.2 secs Computing kpt #: 199 total cpu time spent up to now is 52.4 secs Computing kpt #: 200 total cpu time spent up to now is 52.6 secs Computing kpt #: 201 total cpu time spent up to now is 52.8 secs Computing kpt #: 202 total cpu time spent up to now is 53.1 secs Computing kpt #: 203 total cpu time spent up to now is 53.3 secs Computing kpt #: 204 total cpu time spent up to now is 53.5 secs Computing kpt #: 205 total cpu time spent up to now is 53.7 secs Computing kpt #: 206 total cpu time spent up to now is 53.9 secs Computing kpt #: 207 total cpu time spent up to now is 54.1 secs Computing kpt #: 208 total cpu time spent up to now is 54.3 secs Computing kpt #: 209 total cpu time spent up to now is 54.5 secs Computing kpt #: 210 total cpu time spent up to now is 54.8 secs Computing kpt #: 211 total cpu time spent up to now is 55.0 secs Computing kpt #: 212 total cpu time spent up to now is 55.2 secs Computing kpt #: 213 total cpu time spent up to now is 55.4 secs Computing kpt #: 214 total cpu time spent up to now is 55.6 secs Computing kpt #: 215 total cpu time spent up to now is 55.8 secs Computing kpt #: 216 total cpu time spent up to now is 56.1 secs Computing kpt #: 217 total cpu time spent up to now is 56.3 secs Computing kpt #: 218 total cpu time spent up to now is 56.5 secs Computing kpt #: 219 total cpu time spent up to now is 56.7 secs Computing kpt #: 220 total cpu time spent up to now is 56.9 secs Computing kpt #: 221 total cpu time spent up to now is 57.1 secs Computing kpt #: 222 total cpu time spent up to now is 57.4 secs Computing kpt #: 223 total cpu time spent up to now is 57.6 secs Computing kpt #: 224 total cpu time spent up to now is 57.8 secs Computing kpt #: 225 total cpu time spent up to now is 58.0 secs Computing kpt #: 226 total cpu time spent up to now is 58.2 secs Computing kpt #: 227 total cpu time spent up to now is 58.4 secs Computing kpt #: 228 total cpu time spent up to now is 58.6 secs Computing kpt #: 229 total cpu time spent up to now is 58.9 secs Computing kpt #: 230 total cpu time spent up to now is 59.1 secs Computing kpt #: 231 total cpu time spent up to now is 59.3 secs Computing kpt #: 232 total cpu time spent up to now is 59.5 secs Computing kpt #: 233 total cpu time spent up to now is 59.7 secs Computing kpt #: 234 total cpu time spent up to now is 60.0 secs Computing kpt #: 235 total cpu time spent up to now is 60.2 secs Computing kpt #: 236 total cpu time spent up to now is 60.4 secs Computing kpt #: 237 total cpu time spent up to now is 60.6 secs Computing kpt #: 238 total cpu time spent up to now is 60.8 secs Computing kpt #: 239 total cpu time spent up to now is 61.0 secs Computing kpt #: 240 total cpu time spent up to now is 61.3 secs Computing kpt #: 241 total cpu time spent up to now is 61.5 secs Computing kpt #: 242 total cpu time spent up to now is 61.7 secs Computing kpt #: 243 total cpu time spent up to now is 61.9 secs Computing kpt #: 244 total cpu time spent up to now is 62.1 secs Computing kpt #: 245 total cpu time spent up to now is 62.4 secs Computing kpt #: 246 total cpu time spent up to now is 62.6 secs Computing kpt #: 247 total cpu time spent up to now is 62.8 secs Computing kpt #: 248 total cpu time spent up to now is 63.0 secs Computing kpt #: 249 total cpu time spent up to now is 63.2 secs Computing kpt #: 250 total cpu time spent up to now is 63.5 secs Computing kpt #: 251 total cpu time spent up to now is 63.7 secs Computing kpt #: 252 total cpu time spent up to now is 63.9 secs Computing kpt #: 253 total cpu time spent up to now is 64.1 secs Computing kpt #: 254 total cpu time spent up to now is 64.3 secs Computing kpt #: 255 total cpu time spent up to now is 64.6 secs Computing kpt #: 256 total cpu time spent up to now is 64.8 secs Computing kpt #: 257 total cpu time spent up to now is 65.1 secs Computing kpt #: 258 total cpu time spent up to now is 65.4 secs Computing kpt #: 259 total cpu time spent up to now is 65.6 secs Computing kpt #: 260 total cpu time spent up to now is 65.9 secs Computing kpt #: 261 total cpu time spent up to now is 66.2 secs Computing kpt #: 262 total cpu time spent up to now is 66.5 secs Computing kpt #: 263 total cpu time spent up to now is 66.7 secs Computing kpt #: 264 total cpu time spent up to now is 67.0 secs Computing kpt #: 265 total cpu time spent up to now is 67.3 secs Computing kpt #: 266 total cpu time spent up to now is 67.5 secs Computing kpt #: 267 total cpu time spent up to now is 67.8 secs Computing kpt #: 268 total cpu time spent up to now is 68.0 secs Computing kpt #: 269 total cpu time spent up to now is 68.3 secs Computing kpt #: 270 total cpu time spent up to now is 68.5 secs Computing kpt #: 271 total cpu time spent up to now is 68.8 secs Computing kpt #: 272 total cpu time spent up to now is 69.1 secs Computing kpt #: 273 total cpu time spent up to now is 69.3 secs Computing kpt #: 274 total cpu time spent up to now is 69.6 secs Computing kpt #: 275 total cpu time spent up to now is 69.9 secs Computing kpt #: 276 total cpu time spent up to now is 70.3 secs ethr = 4.17E-08, avg # of iterations = 20.8 total cpu time spent up to now is 70.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -21.5763 -21.5763 -21.4402 -21.4402 -6.4931 -6.4931 -6.1150 -6.1150 -5.6618 -5.6618 -5.6618 -5.6618 -5.2292 -5.2292 -5.2292 -5.2292 -4.3170 -4.3170 3.5255 3.5255 4.1534 4.1534 4.1534 4.1534 7.0316 7.0316 8.7276 8.7276 8.7276 8.7276 11.6884 11.6884 k = 0.0122-0.0070 0.0100 ( 2733 PWs) bands (ev): -21.5762 -21.5762 -21.4403 -21.4403 -6.4930 -6.4930 -6.1155 -6.1155 -5.6620 -5.6620 -5.6613 -5.6613 -5.2314 -5.2314 -5.2291 -5.2291 -4.3146 -4.3146 3.5256 3.5256 4.1523 4.1523 4.1543 4.1543 7.0367 7.0367 8.7282 8.7282 8.7288 8.7288 11.6851 11.6851 k = 0.0244-0.0141 0.0199 ( 2721 PWs) bands (ev): -21.5760 -21.5760 -21.4404 -21.4404 -6.4926 -6.4926 -6.1171 -6.1171 -5.6627 -5.6627 -5.6599 -5.6599 -5.2379 -5.2379 -5.2287 -5.2287 -4.3075 -4.3075 3.5260 3.5260 4.1490 4.1490 4.1572 4.1572 7.0521 7.0521 8.7299 8.7299 8.7324 8.7324 11.6755 11.6755 k = 0.0366-0.0211 0.0299 ( 2717 PWs) bands (ev): -21.5757 -21.5757 -21.4407 -21.4407 -6.4921 -6.4921 -6.1198 -6.1198 -5.6640 -5.6640 -5.6576 -5.6576 -5.2483 -5.2483 -5.2280 -5.2280 -4.2960 -4.2960 3.5265 3.5265 4.1438 4.1438 4.1620 4.1620 7.0776 7.0776 8.7324 8.7324 8.7384 8.7384 11.6601 11.6601 k = 0.0488-0.0282 0.0398 ( 2717 PWs) bands (ev): -21.5752 -21.5752 -21.4411 -21.4411 -6.4914 -6.4914 -6.1237 -6.1237 -5.6657 -5.6657 -5.6545 -5.6545 -5.2623 -5.2623 -5.2271 -5.2271 -4.2805 -4.2805 3.5270 3.5270 4.1370 4.1370 4.1686 4.1686 7.1130 7.1130 8.7357 8.7357 8.7467 8.7467 11.6395 11.6395 k = 0.0610-0.0352 0.0498 ( 2709 PWs) bands (ev): -21.5746 -21.5746 -21.4416 -21.4416 -6.4906 -6.4906 -6.1287 -6.1287 -5.6679 -5.6679 -5.6504 -5.6504 -5.2793 -5.2793 -5.2259 -5.2259 -4.2615 -4.2615 3.5274 3.5274 4.1290 4.1290 4.1771 4.1771 7.1577 7.1577 8.7393 8.7393 8.7574 8.7574 11.6147 11.6147 k = 0.0732-0.0422 0.0597 ( 2709 PWs) bands (ev): -21.5738 -21.5738 -21.4423 -21.4423 -6.4897 -6.4897 -6.1349 -6.1349 -5.6706 -5.6706 -5.6454 -5.6454 -5.2987 -5.2987 -5.2245 -5.2245 -4.2395 -4.2395 3.5274 3.5274 4.1204 4.1204 4.1873 4.1873 7.2113 7.2113 8.7429 8.7429 8.7704 8.7704 11.5869 11.5869 k = 0.0854-0.0493 0.0697 ( 2701 PWs) bands (ev): -21.5729 -21.5729 -21.4431 -21.4431 -6.4886 -6.4886 -6.1424 -6.1424 -5.6737 -5.6737 -5.6395 -5.6395 -5.3198 -5.3198 -5.2228 -5.2228 -4.2150 -4.2150 3.5269 3.5269 4.1118 4.1118 4.1993 4.1993 7.2734 7.2734 8.7458 8.7458 8.7858 8.7858 11.5570 11.5570 k = 0.0976-0.0563 0.0797 ( 2701 PWs) bands (ev): -21.5719 -21.5719 -21.4440 -21.4440 -6.4875 -6.4875 -6.1513 -6.1513 -5.6773 -5.6773 -5.6327 -5.6327 -5.3422 -5.3422 -5.2209 -5.2209 -4.1885 -4.1885 3.5255 3.5255 4.1037 4.1037 4.2129 4.2129 7.3433 7.3433 8.7475 8.7475 8.8035 8.8035 11.5261 11.5261 k = 0.1098-0.0634 0.0896 ( 2701 PWs) bands (ev): -21.5707 -21.5707 -21.4449 -21.4449 -6.4864 -6.4864 -6.1615 -6.1615 -5.6813 -5.6813 -5.6249 -5.6249 -5.3652 -5.3652 -5.2187 -5.2187 -4.1605 -4.1605 3.5230 3.5230 4.0968 4.0968 4.2281 4.2281 7.4203 7.4203 8.7476 8.7476 8.8235 8.8235 11.4954 11.4954 k = 0.1220-0.0704 0.0996 ( 2701 PWs) bands (ev): -21.5695 -21.5695 -21.4460 -21.4460 -6.4852 -6.4852 -6.1732 -6.1732 -5.6857 -5.6857 -5.6162 -5.6162 -5.3883 -5.3883 -5.2164 -5.2164 -4.1314 -4.1314 3.5193 3.5193 4.0915 4.0915 4.2448 4.2448 7.5038 7.5038 8.7455 8.7455 8.8458 8.8458 11.4653 11.4653 k = 0.1341-0.0774 0.1095 ( 2701 PWs) bands (ev): -21.5682 -21.5682 -21.4472 -21.4472 -6.4841 -6.4841 -6.1865 -6.1865 -5.6905 -5.6905 -5.6066 -5.6066 -5.4112 -5.4112 -5.2139 -5.2139 -4.1015 -4.1015 3.5141 3.5141 4.0884 4.0884 4.2629 4.2629 7.5929 7.5929 8.7409 8.7409 8.8703 8.8703 11.4365 11.4365 k = 0.1463-0.0845 0.1195 ( 2713 PWs) bands (ev): -21.5667 -21.5667 -21.4485 -21.4485 -6.4831 -6.4831 -6.2012 -6.2012 -5.6956 -5.6956 -5.5961 -5.5961 -5.4334 -5.4334 -5.2112 -5.2112 -4.0712 -4.0712 3.5073 3.5073 4.0878 4.0878 4.2822 4.2822 7.6866 7.6866 8.7336 8.7336 8.8970 8.8970 11.4088 11.4088 k = 0.1585-0.0915 0.1294 ( 2702 PWs) bands (ev): -21.5652 -21.5652 -21.4498 -21.4498 -6.4822 -6.4822 -6.2174 -6.2174 -5.7010 -5.7010 -5.5847 -5.5847 -5.4546 -5.4546 -5.2083 -5.2083 -4.0407 -4.0407 3.4991 3.4991 4.0898 4.0898 4.3028 4.3028 7.7834 7.7834 8.7242 8.7242 8.9258 8.9258 11.3818 11.3818 k = 0.1707-0.0986 0.1394 ( 2702 PWs) bands (ev): -21.5636 -21.5636 -21.4512 -21.4512 -6.4814 -6.4814 -6.2351 -6.2351 -5.7068 -5.7068 -5.5725 -5.5725 -5.4747 -5.4747 -5.2053 -5.2053 -4.0102 -4.0102 3.4894 3.4894 4.0946 4.0946 4.3243 4.3243 7.8816 7.8816 8.7137 8.7137 8.9567 8.9567 11.2890 11.2890 k = 0.1829-0.1056 0.1494 ( 2710 PWs) bands (ev): -21.5619 -21.5619 -21.4526 -21.4526 -6.4808 -6.4808 -6.2543 -6.2543 -5.7127 -5.7127 -5.5594 -5.5594 -5.4934 -5.4934 -5.2021 -5.2021 -3.9799 -3.9799 3.4784 3.4784 4.1020 4.1020 4.3468 4.3468 7.9779 7.9779 8.7048 8.7048 8.9897 8.9897 11.1433 11.1433 k = 0.1951-0.1127 0.1593 ( 2694 PWs) bands (ev): -21.5602 -21.5602 -21.4541 -21.4541 -6.4803 -6.4803 -6.2747 -6.2747 -5.7189 -5.7189 -5.5455 -5.5455 -5.5106 -5.5106 -5.1989 -5.1989 -3.9501 -3.9501 3.4665 3.4665 4.1120 4.1120 4.3701 4.3701 8.0674 8.0674 8.7021 8.7021 9.0247 9.0247 10.9971 10.9971 k = 0.2073-0.1197 0.1693 ( 2694 PWs) bands (ev): -21.5584 -21.5584 -21.4556 -21.4556 -6.4800 -6.4800 -6.2964 -6.2964 -5.7252 -5.7252 -5.5310 -5.5310 -5.5263 -5.5263 -5.1955 -5.1955 -3.9207 -3.9207 3.4538 3.4538 4.1243 4.1243 4.3941 4.3941 8.1421 8.1421 8.7134 8.7134 9.0616 9.0616 10.8517 10.8517 k = 0.2195-0.1267 0.1792 ( 2694 PWs) bands (ev): -21.5566 -21.5566 -21.4572 -21.4572 -6.4800 -6.4800 -6.3190 -6.3190 -5.7316 -5.7316 -5.5405 -5.5405 -5.5159 -5.5159 -5.1921 -5.1921 -3.8921 -3.8921 3.4407 3.4407 4.1386 4.1386 4.4185 4.4185 8.1925 8.1925 8.7485 8.7485 9.1003 9.1003 10.7079 10.7079 k = 0.2317-0.1338 0.1892 ( 2698 PWs) bands (ev): -21.5547 -21.5547 -21.4588 -21.4588 -6.4801 -6.4801 -6.3425 -6.3425 -5.7381 -5.7381 -5.5533 -5.5533 -5.5002 -5.5002 -5.1887 -5.1887 -3.8642 -3.8642 3.4274 3.4274 4.1546 4.1546 4.4433 4.4433 8.2126 8.2126 8.8135 8.8135 9.1407 9.1407 10.5665 10.5665 k = 0.2439-0.1408 0.1991 ( 2682 PWs) bands (ev): -21.5528 -21.5528 -21.4604 -21.4604 -6.4804 -6.4804 -6.3666 -6.3666 -5.7445 -5.7445 -5.5645 -5.5645 -5.4840 -5.4840 -5.1852 -5.1852 -3.8372 -3.8372 3.4141 3.4141 4.1721 4.1721 4.4684 4.4684 8.2054 8.2054 8.9059 8.9059 9.1828 9.1828 10.4281 10.4281 k = 0.2561-0.1479 0.2091 ( 2682 PWs) bands (ev): -21.5509 -21.5509 -21.4620 -21.4620 -6.4808 -6.4808 -6.3911 -6.3911 -5.7510 -5.7510 -5.5745 -5.5745 -5.4674 -5.4674 -5.1817 -5.1817 -3.8111 -3.8111 3.4012 3.4012 4.1907 4.1907 4.4934 4.4934 8.1785 8.1785 9.0185 9.0185 9.2263 9.2263 10.2932 10.2932 k = 0.2683-0.1549 0.2191 ( 2682 PWs) bands (ev): -21.5491 -21.5491 -21.4636 -21.4636 -6.4815 -6.4815 -6.4159 -6.4159 -5.7574 -5.7574 -5.5833 -5.5833 -5.4506 -5.4506 -5.1782 -5.1782 -3.7860 -3.7860 3.3887 3.3887 4.2102 4.2102 4.5184 4.5184 8.1387 8.1387 9.1448 9.1448 9.2712 9.2712 10.1623 10.1623 k = 0.2805-0.1619 0.2290 ( 2690 PWs) bands (ev): -21.5472 -21.5472 -21.4652 -21.4652 -6.4823 -6.4823 -6.4406 -6.4406 -5.7637 -5.7637 -5.5910 -5.5910 -5.4337 -5.4337 -5.1748 -5.1748 -3.7620 -3.7620 3.3768 3.3768 4.2302 4.2302 4.5431 4.5431 8.0911 8.0911 9.2805 9.2805 9.3174 9.3174 10.0359 10.0359 k = 0.2927-0.1690 0.2390 ( 2690 PWs) bands (ev): -21.5454 -21.5454 -21.4667 -21.4667 -6.4833 -6.4833 -6.4652 -6.4652 -5.7698 -5.7698 -5.5977 -5.5977 -5.4167 -5.4167 -5.1714 -5.1714 -3.7391 -3.7391 3.3657 3.3657 4.2506 4.2506 4.5675 4.5675 8.0386 8.0386 9.3645 9.3645 9.4230 9.4230 9.9142 9.9142 k = 0.3049-0.1760 0.2489 ( 2686 PWs) bands (ev): -21.5436 -21.5436 -21.4682 -21.4682 -6.4893 -6.4893 -6.4843 -6.4843 -5.7756 -5.7756 -5.6034 -5.6034 -5.3998 -5.3998 -5.1681 -5.1681 -3.7174 -3.7174 3.3553 3.3553 4.2711 4.2711 4.5913 4.5913 7.9833 7.9833 9.4124 9.4124 9.5704 9.5704 9.7977 9.7977 k = 0.3171-0.1831 0.2589 ( 2678 PWs) bands (ev): -21.5418 -21.5418 -21.4697 -21.4697 -6.5128 -6.5128 -6.4855 -6.4855 -5.7814 -5.7814 -5.6084 -5.6084 -5.3830 -5.3830 -5.1649 -5.1649 -3.6969 -3.6969 3.3459 3.3459 4.2914 4.2914 4.6144 4.6144 7.9269 7.9269 9.4609 9.4609 9.6868 9.6868 9.7216 9.7216 k = 0.3293-0.1901 0.2688 ( 2690 PWs) bands (ev): -21.5402 -21.5402 -21.4711 -21.4711 -6.5356 -6.5356 -6.4867 -6.4867 -5.7868 -5.7868 -5.6127 -5.6127 -5.3666 -5.3666 -5.1618 -5.1618 -3.6776 -3.6776 3.3373 3.3373 4.3114 4.3114 4.6367 4.6367 7.8704 7.8704 9.5096 9.5096 9.5817 9.5817 9.8757 9.8757 k = 0.3415-0.1971 0.2788 ( 2690 PWs) bands (ev): -21.5386 -21.5386 -21.4725 -21.4725 -6.5575 -6.5575 -6.4880 -6.4880 -5.7920 -5.7920 -5.6163 -5.6163 -5.3507 -5.3507 -5.1588 -5.1588 -3.6595 -3.6595 3.3296 3.3296 4.3309 4.3309 4.6581 4.6581 7.8148 7.8148 9.4821 9.4821 9.5589 9.5589 10.0320 10.0320 k = 0.3537-0.2042 0.2888 ( 2690 PWs) bands (ev): -21.5370 -21.5370 -21.4738 -21.4738 -6.5783 -6.5783 -6.4893 -6.4893 -5.7970 -5.7970 -5.6194 -5.6194 -5.3353 -5.3353 -5.1560 -5.1560 -3.6427 -3.6427 3.3228 3.3228 4.3496 4.3496 4.6784 4.6784 7.7609 7.7609 9.3894 9.3894 9.6072 9.6072 10.1896 10.1896 k = 0.3659-0.2112 0.2987 ( 2698 PWs) bands (ev): -21.5356 -21.5356 -21.4751 -21.4751 -6.5978 -6.5978 -6.4907 -6.4907 -5.8016 -5.8016 -5.6220 -5.6220 -5.3207 -5.3207 -5.1533 -5.1533 -3.6272 -3.6272 3.3168 3.3168 4.3674 4.3674 4.6975 4.6975 7.7092 7.7092 9.3032 9.3032 9.6549 9.6549 10.3479 10.3479 k = 0.3780-0.2183 0.3087 ( 2694 PWs) bands (ev): -21.5342 -21.5342 -21.4762 -21.4762 -6.6161 -6.6161 -6.4919 -6.4919 -5.8059 -5.8059 -5.6242 -5.6242 -5.3068 -5.3068 -5.1508 -5.1508 -3.6131 -3.6131 3.3116 3.3116 4.3842 4.3842 4.7153 4.7153 7.6603 7.6603 9.2238 9.2238 9.7013 9.7013 10.5060 10.5060 k = 0.3902-0.2253 0.3186 ( 2682 PWs) bands (ev): -21.5329 -21.5329 -21.4773 -21.4773 -6.6329 -6.6329 -6.4932 -6.4932 -5.8098 -5.8098 -5.6259 -5.6259 -5.2939 -5.2939 -5.1485 -5.1485 -3.6002 -3.6002 3.3072 3.3072 4.3998 4.3998 4.7317 4.7317 7.6147 7.6147 9.1513 9.1513 9.7461 9.7461 10.6630 10.6630 k = 0.4024-0.2323 0.3286 ( 2698 PWs) bands (ev): -21.5318 -21.5318 -21.4783 -21.4783 -6.6482 -6.6482 -6.4944 -6.4944 -5.8134 -5.8134 -5.6274 -5.6274 -5.2821 -5.2821 -5.1464 -5.1464 -3.5887 -3.5887 3.3035 3.3035 4.4141 4.4141 4.7466 4.7466 7.5729 7.5729 9.0859 9.0859 9.7886 9.7886 10.8176 10.8176 k = 0.4146-0.2394 0.3385 ( 2706 PWs) bands (ev): -21.5308 -21.5308 -21.4792 -21.4792 -6.6619 -6.6619 -6.4955 -6.4955 -5.8166 -5.8166 -5.6287 -5.6287 -5.2713 -5.2713 -5.1446 -5.1446 -3.5785 -3.5785 3.3004 3.3004 4.4270 4.4270 4.7600 4.7600 7.5351 7.5351 9.0279 9.0279 9.8283 9.8283 10.9680 10.9680 k = 0.4268-0.2464 0.3485 ( 2714 PWs) bands (ev): -21.5299 -21.5299 -21.4799 -21.4799 -6.6739 -6.6739 -6.4965 -6.4965 -5.8194 -5.8194 -5.6297 -5.6297 -5.2619 -5.2619 -5.1429 -5.1429 -3.5697 -3.5697 3.2979 3.2979 4.4384 4.4384 4.7717 4.7717 7.5018 7.5018 8.9773 8.9773 9.8644 9.8644 11.1111 11.1111 k = 0.4390-0.2535 0.3585 ( 2710 PWs) bands (ev): -21.5291 -21.5291 -21.4806 -21.4806 -6.6842 -6.6842 -6.4974 -6.4974 -5.8218 -5.8218 -5.6305 -5.6305 -5.2537 -5.2537 -5.1415 -5.1415 -3.5622 -3.5622 3.2959 3.2959 4.4482 4.4482 4.7818 4.7818 7.4731 7.4731 8.9342 8.9342 9.8965 9.8965 11.2387 11.2387 k = 0.4512-0.2605 0.3684 ( 2714 PWs) bands (ev): -21.5285 -21.5285 -21.4811 -21.4811 -6.6927 -6.6927 -6.4981 -6.4981 -5.8238 -5.8238 -5.6311 -5.6311 -5.2469 -5.2469 -5.1404 -5.1404 -3.5561 -3.5561 3.2944 3.2944 4.4563 4.4563 4.7900 4.7900 7.4493 7.4493 8.8989 8.8989 9.9238 9.9238 11.3229 11.3230 k = 0.4634-0.2676 0.3784 ( 2714 PWs) bands (ev): -21.5280 -21.5280 -21.4815 -21.4815 -6.6993 -6.6993 -6.4986 -6.4986 -5.8253 -5.8253 -5.6315 -5.6315 -5.2415 -5.2415 -5.1395 -5.1395 -3.5513 -3.5513 3.2932 3.2932 4.4626 4.4626 4.7965 4.7965 7.4306 7.4306 8.8713 8.8713 9.9458 9.9458 11.3627 11.3629 k = 0.4756-0.2746 0.3883 ( 2698 PWs) bands (ev): -21.5276 -21.5276 -21.4818 -21.4818 -6.7039 -6.7039 -6.4991 -6.4991 -5.8264 -5.8264 -5.6318 -5.6318 -5.2377 -5.2377 -5.1388 -5.1388 -3.5479 -3.5479 3.2924 3.2924 4.4672 4.4672 4.8012 4.8012 7.4172 7.4172 8.8516 8.8516 9.9619 9.9619 11.3859 11.3859 k = 0.4878-0.2816 0.3983 ( 2698 PWs) bands (ev): -21.5274 -21.5274 -21.4820 -21.4820 -6.7068 -6.7068 -6.4993 -6.4993 -5.8271 -5.8271 -5.6320 -5.6320 -5.2353 -5.2353 -5.1384 -5.1384 -3.5459 -3.5459 3.2920 3.2920 4.4699 4.4699 4.8040 4.8040 7.4091 7.4091 8.8397 8.8397 9.9717 9.9717 11.4027 11.4028 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -21.5273 -21.5273 -21.4821 -21.4821 -6.7078 -6.7078 -6.4994 -6.4994 -5.8273 -5.8273 -5.6321 -5.6321 -5.2346 -5.2346 -5.1383 -5.1383 -3.5452 -3.5452 3.2918 3.2918 4.4709 4.4709 4.8049 4.8049 7.4064 7.4064 8.8357 8.8357 9.9750 9.9750 11.4090 11.4091 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -21.5273 -21.5273 -21.4821 -21.4821 -6.7078 -6.7078 -6.4994 -6.4994 -5.8273 -5.8273 -5.6321 -5.6321 -5.2346 -5.2346 -5.1383 -5.1383 -3.5452 -3.5452 3.2918 3.2918 4.4709 4.4709 4.8049 4.8049 7.4064 7.4064 8.8357 8.8357 9.9750 9.9750 11.4090 11.4091 k = 0.5000-0.2749 0.4180 ( 2698 PWs) bands (ev): -21.5272 -21.5272 -21.4821 -21.4821 -6.7077 -6.7077 -6.4990 -6.4990 -5.8273 -5.8273 -5.6322 -5.6322 -5.2346 -5.2346 -5.1388 -5.1388 -3.5451 -3.5451 3.2933 3.2933 4.4700 4.4700 4.8039 4.8039 7.4071 7.4071 8.8377 8.8377 9.9764 9.9764 11.4025 11.4025 k = 0.5000-0.2612 0.4277 ( 2698 PWs) bands (ev): -21.5270 -21.5270 -21.4823 -21.4823 -6.7075 -6.7075 -6.4980 -6.4980 -5.8274 -5.8274 -5.6324 -5.6324 -5.2349 -5.2349 -5.1402 -5.1402 -3.5447 -3.5447 3.2979 3.2979 4.4676 4.4676 4.8009 4.8009 7.4093 7.4093 8.8437 8.8437 9.9802 9.9802 11.3749 11.3749 k = 0.5000-0.2474 0.4374 ( 2702 PWs) bands (ev): -21.5268 -21.5268 -21.4826 -21.4826 -6.7073 -6.7073 -6.4962 -6.4962 -5.8274 -5.8274 -5.6330 -5.6330 -5.2352 -5.2352 -5.1427 -5.1427 -3.5442 -3.5442 3.3055 3.3055 4.4634 4.4634 4.7959 4.7959 7.4129 7.4129 8.8536 8.8536 9.9864 9.9864 11.3256 11.3256 k = 0.5000-0.2337 0.4471 ( 2702 PWs) bands (ev): -21.5264 -21.5264 -21.4831 -21.4831 -6.7069 -6.7069 -6.4938 -6.4938 -5.8275 -5.8275 -5.6337 -5.6337 -5.2356 -5.2356 -5.1460 -5.1460 -3.5435 -3.5435 3.3160 3.3160 4.4575 4.4575 4.7893 4.7893 7.4179 7.4179 8.8675 8.8675 9.9945 9.9945 11.2610 11.2610 k = 0.5000-0.2199 0.4568 ( 2702 PWs) bands (ev): -21.5258 -21.5258 -21.4836 -21.4836 -6.7064 -6.7064 -6.4908 -6.4908 -5.8275 -5.8275 -5.6346 -5.6346 -5.2362 -5.2362 -5.1501 -5.1501 -3.5426 -3.5426 3.3293 3.3293 4.4497 4.4497 4.7812 4.7812 7.4241 7.4241 8.8851 8.8851 10.0041 10.0041 11.1876 11.1876 k = 0.5000-0.2062 0.4666 ( 2694 PWs) bands (ev): -21.5251 -21.5251 -21.4843 -21.4843 -6.7058 -6.7058 -6.4872 -6.4872 -5.8274 -5.8274 -5.6357 -5.6357 -5.2369 -5.2369 -5.1549 -5.1549 -3.5415 -3.5415 3.3454 3.3454 4.4398 4.4398 4.7720 4.7720 7.4316 7.4316 8.9064 8.9064 10.0141 10.0141 11.1114 11.1114 k = 0.5000-0.1925 0.4763 ( 2698 PWs) bands (ev): -21.5243 -21.5243 -21.4851 -21.4851 -6.7052 -6.7052 -6.4832 -6.4832 -5.8273 -5.8273 -5.6372 -5.6372 -5.2377 -5.2377 -5.1604 -5.1604 -3.5404 -3.5404 3.3641 3.3641 4.4279 4.4279 4.7620 4.7620 7.4400 7.4400 8.9313 8.9313 10.0236 10.0236 11.0357 11.0357 k = 0.5000-0.1787 0.4860 ( 2696 PWs) bands (ev): -21.5234 -21.5234 -21.4860 -21.4860 -6.7044 -6.7044 -6.4789 -6.4789 -5.8270 -5.8270 -5.6389 -5.6389 -5.2385 -5.2385 -5.1663 -5.1663 -3.5391 -3.5391 3.3851 3.3851 4.4137 4.4137 4.7515 4.7515 7.4494 7.4494 8.9596 8.9596 10.0311 10.0311 10.9607 10.9607 k = 0.5000-0.1650 0.4957 ( 2696 PWs) bands (ev): -21.5224 -21.5224 -21.4870 -21.4870 -6.7036 -6.7036 -6.4743 -6.4743 -5.8265 -5.8265 -5.6409 -5.6409 -5.2393 -5.2393 -5.1727 -5.1727 -3.5377 -3.5377 3.4083 3.4083 4.3973 4.3973 4.7410 4.7410 7.4595 7.4595 8.9913 8.9913 10.0349 10.0349 10.8860 10.8860 k = 0.5000-0.1512 0.5055 ( 2690 PWs) bands (ev): -21.5213 -21.5213 -21.4881 -21.4881 -6.7027 -6.7027 -6.4695 -6.4695 -5.8257 -5.8257 -5.6432 -5.6432 -5.2401 -5.2401 -5.1793 -5.1793 -3.5363 -3.5363 3.4335 3.4335 4.3786 4.3786 4.7307 4.7307 7.4701 7.4701 9.0261 9.0261 10.0330 10.0330 10.8125 10.8125 k = 0.5000-0.1375 0.5152 ( 2692 PWs) bands (ev): -21.5201 -21.5201 -21.4893 -21.4893 -6.7018 -6.7018 -6.4647 -6.4647 -5.8248 -5.8248 -5.6458 -5.6458 -5.2409 -5.2409 -5.1860 -5.1860 -3.5348 -3.5348 3.4602 3.4602 4.3577 4.3577 4.7209 4.7209 7.4810 7.4810 9.0639 9.0639 10.0237 10.0237 10.7418 10.7418 k = 0.5000-0.1237 0.5249 ( 2688 PWs) bands (ev): -21.5189 -21.5189 -21.4906 -21.4906 -6.7009 -6.7009 -6.4600 -6.4600 -5.8236 -5.8236 -5.6486 -5.6486 -5.2416 -5.2416 -5.1927 -5.1927 -3.5334 -3.5334 3.4883 3.4883 4.3349 4.3349 4.7119 4.7119 7.4920 7.4920 9.1045 9.1045 10.0057 10.0057 10.6750 10.6750 k = 0.5000-0.1100 0.5346 ( 2692 PWs) bands (ev): -21.5175 -21.5175 -21.4920 -21.4920 -6.7000 -6.7000 -6.4554 -6.4554 -5.8222 -5.8222 -5.6517 -5.6517 -5.2422 -5.2422 -5.1992 -5.1992 -3.5320 -3.5320 3.5172 3.5172 4.3105 4.3105 4.7037 4.7037 7.5028 7.5028 9.1478 9.1478 9.9785 9.9785 10.6132 10.6132 k = 0.5000-0.0962 0.5443 ( 2680 PWs) bands (ev): -21.5160 -21.5160 -21.4934 -21.4934 -6.6991 -6.6991 -6.4510 -6.4510 -5.8206 -5.8206 -5.6548 -5.6548 -5.2426 -5.2426 -5.2055 -5.2055 -3.5307 -3.5307 3.5464 3.5464 4.2851 4.2851 4.6966 4.6966 7.5132 7.5132 9.1935 9.1935 9.9429 9.9429 10.5570 10.5570 k = 0.5000-0.0825 0.5541 ( 2694 PWs) bands (ev): -21.5146 -21.5146 -21.4949 -21.4949 -6.6984 -6.6984 -6.4470 -6.4470 -5.8188 -5.8188 -5.6581 -5.6581 -5.2429 -5.2429 -5.2114 -5.2114 -3.5295 -3.5295 3.5753 3.5753 4.2593 4.2593 4.6904 4.6904 7.5229 7.5229 9.2415 9.2415 9.9001 9.9001 10.5070 10.5070 k = 0.5000-0.0687 0.5638 ( 2692 PWs) bands (ev): -21.5130 -21.5130 -21.4965 -21.4965 -6.6976 -6.6976 -6.4435 -6.4435 -5.8170 -5.8170 -5.6612 -5.6612 -5.2429 -5.2429 -5.2168 -5.2168 -3.5285 -3.5285 3.6031 3.6031 4.2340 4.2340 4.6852 4.6852 7.5316 7.5316 9.2916 9.2916 9.8518 9.8518 10.4639 10.4639 k = 0.5000-0.0550 0.5735 ( 2700 PWs) bands (ev): -21.5115 -21.5115 -21.4981 -21.4981 -6.6970 -6.6970 -6.4405 -6.4405 -5.8153 -5.8153 -5.6641 -5.6641 -5.2426 -5.2426 -5.2217 -5.2217 -3.5276 -3.5276 3.6287 3.6287 4.2103 4.2103 4.6810 4.6810 7.5391 7.5391 9.3434 9.3434 9.7995 9.7995 10.4279 10.4279 k = 0.5000-0.0412 0.5832 ( 2700 PWs) bands (ev): -21.5098 -21.5098 -21.4998 -21.4998 -6.6965 -6.6965 -6.4381 -6.4381 -5.8138 -5.8138 -5.6665 -5.6665 -5.2420 -5.2420 -5.2260 -5.2260 -3.5269 -3.5269 3.6510 3.6510 4.1894 4.1894 4.6778 4.6778 7.5452 7.5452 9.3967 9.3967 9.7448 9.7448 10.3996 10.3996 k = 0.5000-0.0275 0.5929 ( 2700 PWs) bands (ev): -21.5082 -21.5082 -21.5014 -21.5014 -6.6961 -6.6961 -6.4364 -6.4364 -5.8126 -5.8126 -5.6684 -5.6684 -5.2412 -5.2412 -5.2295 -5.2295 -3.5264 -3.5264 3.6685 3.6685 4.1729 4.1729 4.6755 4.6755 7.5497 7.5497 9.4507 9.4507 9.6892 9.6892 10.3792 10.3792 k = 0.5000-0.0137 0.6027 ( 2716 PWs) bands (ev): -21.5065 -21.5065 -21.5031 -21.5031 -6.6959 -6.6959 -6.4353 -6.4353 -5.8118 -5.8118 -5.6696 -5.6696 -5.2403 -5.2403 -5.2321 -5.2321 -3.5260 -3.5260 3.6797 3.6797 4.1622 4.1622 4.6742 4.6742 7.5524 7.5524 9.5035 9.5035 9.6352 9.6352 10.3668 10.3668 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6959 -6.6959 -6.4350 -6.4350 -5.8116 -5.8116 -5.6701 -5.6701 -5.2398 -5.2398 -5.2331 -5.2331 -3.5259 -3.5259 3.6836 3.6836 4.1584 4.1584 4.6737 4.6737 7.5534 7.5534 9.5374 9.5374 9.6010 9.6010 10.3627 10.3627 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6959 -6.6959 -6.4350 -6.4350 -5.8116 -5.8116 -5.6701 -5.6701 -5.2398 -5.2398 -5.2331 -5.2331 -3.5259 -3.5259 3.6836 3.6836 4.1584 4.1584 4.6737 4.6737 7.5534 7.5534 9.5374 9.5374 9.6010 9.6010 10.3627 10.3627 k = 0.4917 0.0144 0.6124 ( 2716 PWs) bands (ev): -21.5060 -21.5060 -21.5037 -21.5037 -6.6957 -6.6957 -6.4350 -6.4350 -5.8118 -5.8118 -5.6697 -5.6697 -5.2403 -5.2403 -5.2328 -5.2328 -3.5261 -3.5261 3.6818 3.6818 4.1603 4.1603 4.6735 4.6735 7.5538 7.5538 9.5181 9.5181 9.6219 9.6219 10.3614 10.3614 k = 0.4833 0.0289 0.6124 ( 2698 PWs) bands (ev): -21.5070 -21.5070 -21.5026 -21.5026 -6.6951 -6.6951 -6.4351 -6.4351 -5.8123 -5.8123 -5.6688 -5.6688 -5.2413 -5.2413 -5.2322 -5.2322 -3.5265 -3.5265 3.6767 3.6767 4.1659 4.1659 4.6728 4.6728 7.5549 7.5549 9.4838 9.4838 9.6614 9.6614 10.3584 10.3584 k = 0.4750 0.0433 0.6124 ( 2690 PWs) bands (ev): -21.5081 -21.5081 -21.5015 -21.5015 -6.6942 -6.6942 -6.4352 -6.4352 -5.8132 -5.8132 -5.6673 -5.6673 -5.2424 -5.2424 -5.2317 -5.2317 -3.5271 -3.5271 3.6688 3.6688 4.1746 4.1746 4.6715 4.6715 7.5565 7.5565 9.4477 9.4477 9.7064 9.7064 10.3543 10.3543 k = 0.4667 0.0577 0.6124 ( 2692 PWs) bands (ev): -21.5090 -21.5090 -21.5006 -21.5006 -6.6932 -6.6932 -6.4354 -6.4354 -5.8144 -5.8144 -5.6653 -5.6653 -5.2436 -5.2436 -5.2313 -5.2313 -3.5279 -3.5279 3.6588 3.6588 4.1858 4.1858 4.6698 4.6698 7.5585 7.5585 9.4125 9.4125 9.7544 9.7544 10.3500 10.3500 k = 0.4583 0.0722 0.6124 ( 2688 PWs) bands (ev): -21.5099 -21.5099 -21.4997 -21.4997 -6.6920 -6.6920 -6.4357 -6.4357 -5.8160 -5.8160 -5.6629 -5.6629 -5.2448 -5.2448 -5.2312 -5.2312 -3.5289 -3.5289 3.6475 3.6475 4.1989 4.1989 4.6676 4.6676 7.5606 7.5606 9.3791 9.3791 9.8047 9.8047 10.3458 10.3458 k = 0.4500 0.0866 0.6124 ( 2685 PWs) bands (ev): -21.5107 -21.5107 -21.4989 -21.4989 -6.6907 -6.6907 -6.4359 -6.4359 -5.8177 -5.8177 -5.6601 -5.6601 -5.2458 -5.2458 -5.2313 -5.2313 -3.5298 -3.5298 3.6354 3.6354 4.2132 4.2132 4.6650 4.6650 7.5628 7.5628 9.3480 9.3480 9.8568 9.8568 10.3421 10.3421 k = 0.4417 0.1010 0.6124 ( 2686 PWs) bands (ev): -21.5114 -21.5114 -21.4982 -21.4982 -6.6893 -6.6893 -6.4361 -6.4361 -5.8197 -5.8197 -5.6572 -5.6572 -5.2468 -5.2468 -5.2316 -5.2316 -3.5308 -3.5308 3.6231 3.6231 4.2280 4.2280 4.6620 4.6620 7.5649 7.5649 9.3195 9.3195 9.9101 9.9101 10.3391 10.3391 k = 0.4333 0.1155 0.6124 ( 2680 PWs) bands (ev): -21.5121 -21.5121 -21.4976 -21.4976 -6.6880 -6.6880 -6.4363 -6.4363 -5.8216 -5.8216 -5.6543 -5.6543 -5.2476 -5.2476 -5.2319 -5.2319 -3.5318 -3.5318 3.6113 3.6113 4.2427 4.2427 4.6588 4.6588 7.5668 7.5668 9.2940 9.2940 9.9643 9.9643 10.3368 10.3368 k = 0.4250 0.1299 0.6124 ( 2678 PWs) bands (ev): -21.5126 -21.5126 -21.4970 -21.4970 -6.6867 -6.6867 -6.4365 -6.4365 -5.8236 -5.8236 -5.6514 -5.6514 -5.2484 -5.2484 -5.2323 -5.2323 -3.5328 -3.5328 3.6003 3.6003 4.2569 4.2569 4.6554 4.6554 7.5685 7.5685 9.2717 9.2717 10.0188 10.0188 10.3352 10.3352 k = 0.4167 0.1443 0.6124 ( 2674 PWs) bands (ev): -21.5131 -21.5131 -21.4965 -21.4965 -6.6856 -6.6856 -6.4366 -6.4366 -5.8253 -5.8253 -5.6487 -5.6487 -5.2490 -5.2490 -5.2328 -5.2328 -3.5336 -3.5336 3.5904 3.5904 4.2698 4.2698 4.6521 4.6521 7.5699 7.5699 9.2526 9.2526 10.0728 10.0728 10.3341 10.3341 k = 0.4083 0.1588 0.6124 ( 2684 PWs) bands (ev): -21.5135 -21.5135 -21.4962 -21.4962 -6.6846 -6.6846 -6.4367 -6.4367 -5.8269 -5.8269 -5.6463 -5.6463 -5.2496 -5.2496 -5.2333 -5.2333 -3.5344 -3.5344 3.5820 3.5820 4.2812 4.2812 4.6490 4.6490 7.5711 7.5711 9.2369 9.2369 10.1252 10.1252 10.3335 10.3335 k = 0.4000 0.1732 0.6124 ( 2682 PWs) bands (ev): -21.5138 -21.5138 -21.4959 -21.4959 -6.6838 -6.6838 -6.4368 -6.4368 -5.8282 -5.8282 -5.6444 -5.6444 -5.2500 -5.2500 -5.2337 -5.2337 -3.5349 -3.5349 3.5752 3.5752 4.2906 4.2906 4.6463 4.6463 7.5720 7.5720 9.2246 9.2246 10.1742 10.1742 10.3332 10.3332 k = 0.3917 0.1876 0.6124 ( 2682 PWs) bands (ev): -21.5140 -21.5140 -21.4957 -21.4957 -6.6832 -6.6832 -6.4369 -6.4369 -5.8292 -5.8292 -5.6430 -5.6430 -5.2503 -5.2503 -5.2340 -5.2340 -3.5354 -3.5354 3.5703 3.5703 4.2976 4.2976 4.6442 4.6442 7.5726 7.5726 9.2159 9.2159 10.2166 10.2166 10.3331 10.3331 k = 0.3833 0.2021 0.6124 ( 2690 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6829 -6.6829 -6.4369 -6.4369 -5.8298 -5.8298 -5.6421 -5.6421 -5.2505 -5.2505 -5.2342 -5.2342 -3.5357 -3.5357 3.5673 3.5673 4.3019 4.3019 4.6428 4.6428 7.5730 7.5730 9.2106 9.2106 10.2471 10.2471 10.3332 10.3332 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.3665 0.2116 0.5985 ( 2684 PWs) bands (ev): -21.5125 -21.5125 -21.4973 -21.4973 -6.6777 -6.6777 -6.4303 -6.4303 -5.8300 -5.8300 -5.6418 -5.6418 -5.2552 -5.2552 -5.2437 -5.2437 -3.5365 -3.5365 3.5942 3.5942 4.2843 4.2843 4.6263 4.6263 7.5985 7.5985 9.2497 9.2497 10.2506 10.2506 10.2977 10.2977 k = 0.3580 0.2067 0.5845 ( 2676 PWs) bands (ev): -21.5107 -21.5107 -21.4991 -21.4991 -6.6722 -6.6722 -6.4238 -6.4238 -5.8297 -5.8297 -5.6414 -5.6414 -5.2642 -5.2642 -5.2491 -5.2491 -3.5378 -3.5378 3.6207 3.6207 4.2658 4.2658 4.6103 4.6103 7.6262 7.6262 9.2901 9.2901 10.1706 10.1706 10.3388 10.3388 k = 0.3494 0.2017 0.5706 ( 2680 PWs) bands (ev): -21.5088 -21.5088 -21.5011 -21.5011 -6.6660 -6.6660 -6.4173 -6.4173 -5.8293 -5.8293 -5.6408 -5.6408 -5.2761 -5.2761 -5.2520 -5.2520 -3.5398 -3.5398 3.6452 3.6452 4.2485 4.2485 4.5945 4.5945 7.6562 7.6562 9.3292 9.3292 10.0930 10.0930 10.3821 10.3821 k = 0.3409 0.1968 0.5567 ( 2672 PWs) bands (ev): -21.5068 -21.5068 -21.5032 -21.5032 -6.6591 -6.6591 -6.4111 -6.4111 -5.8286 -5.8286 -5.6399 -5.6399 -5.2891 -5.2891 -5.2543 -5.2543 -3.5425 -3.5425 3.6670 3.6670 4.2328 4.2328 4.5790 4.5790 7.6887 7.6887 9.3664 9.3664 10.0178 10.0178 10.4235 10.4235 k = 0.3324 0.1919 0.5428 ( 2672 PWs) bands (ev): -21.5053 -21.5053 -21.5047 -21.5047 -6.6517 -6.6517 -6.4050 -6.4050 -5.8276 -5.8276 -5.6387 -5.6387 -5.3025 -5.3025 -5.2563 -5.2563 -3.5460 -3.5460 3.6852 3.6852 4.2193 4.2193 4.5639 4.5639 7.7235 7.7235 9.4011 9.4011 9.9452 9.9452 10.4045 10.4045 k = 0.3239 0.1870 0.5289 ( 2682 PWs) bands (ev): -21.5075 -21.5075 -21.5027 -21.5027 -6.6436 -6.6436 -6.3993 -6.3993 -5.8262 -5.8262 -5.6371 -5.6371 -5.3163 -5.3163 -5.2581 -5.2581 -3.5504 -3.5504 3.6994 3.6994 4.2083 4.2083 4.5492 4.5492 7.7608 7.7608 9.4326 9.4326 9.8752 9.8752 10.3876 10.3876 k = 0.3153 0.1821 0.5149 ( 2684 PWs) bands (ev): -21.5098 -21.5098 -21.5006 -21.5006 -6.6350 -6.6350 -6.3938 -6.3938 -5.8243 -5.8243 -5.6352 -5.6352 -5.3303 -5.3303 -5.2599 -5.2599 -3.5556 -3.5556 3.7090 3.7090 4.2002 4.2002 4.5351 4.5351 7.8005 7.8005 9.4600 9.4600 9.8078 9.8078 10.3763 10.3763 k = 0.3068 0.1771 0.5010 ( 2682 PWs) bands (ev): -21.5121 -21.5121 -21.4984 -21.4984 -6.6257 -6.6257 -6.3886 -6.3886 -5.8219 -5.8219 -5.6330 -5.6330 -5.3444 -5.3444 -5.2616 -5.2616 -3.5619 -3.5619 3.7138 3.7138 4.1948 4.1948 4.5217 4.5217 7.8425 7.8425 9.4828 9.4828 9.7429 9.7429 10.3707 10.3707 k = 0.2983 0.1722 0.4871 ( 2678 PWs) bands (ev): -21.5144 -21.5144 -21.4961 -21.4961 -6.6159 -6.6159 -6.3837 -6.3837 -5.8190 -5.8190 -5.6305 -5.6305 -5.3586 -5.3586 -5.2632 -5.2632 -3.5693 -3.5693 3.7142 3.7142 4.1918 4.1918 4.5091 4.5091 7.8867 7.8867 9.5002 9.5002 9.6806 9.6806 10.3711 10.3711 k = 0.2898 0.1673 0.4732 ( 2696 PWs) bands (ev): -21.5169 -21.5169 -21.4939 -21.4939 -6.6057 -6.6057 -6.3792 -6.3792 -5.8156 -5.8156 -5.6276 -5.6276 -5.3729 -5.3729 -5.2647 -5.2647 -3.5777 -3.5777 3.7104 3.7104 4.1905 4.1905 4.4974 4.4974 7.9328 7.9328 9.5115 9.5115 9.6207 9.6207 10.3775 10.3775 k = 0.2812 0.1624 0.4593 ( 2700 PWs) bands (ev): -21.5193 -21.5193 -21.4916 -21.4916 -6.5949 -6.5949 -6.3749 -6.3749 -5.8115 -5.8115 -5.6244 -5.6244 -5.3871 -5.3871 -5.2660 -5.2660 -3.5874 -3.5874 3.7031 3.7031 4.1902 4.1902 4.4868 4.4868 7.9806 7.9806 9.5161 9.5161 9.5634 9.5634 10.3901 10.3901 k = 0.2727 0.1575 0.4454 ( 2696 PWs) bands (ev): -21.5218 -21.5218 -21.4893 -21.4893 -6.5838 -6.5838 -6.3708 -6.3708 -5.8069 -5.8069 -5.6209 -5.6209 -5.4013 -5.4013 -5.2671 -5.2671 -3.5982 -3.5982 3.6931 3.6931 4.1900 4.1900 4.4772 4.4772 8.0297 8.0297 9.5075 9.5075 9.5143 9.5143 10.4089 10.4089 k = 0.2642 0.1525 0.4314 ( 2698 PWs) bands (ev): -21.5243 -21.5243 -21.4870 -21.4870 -6.5725 -6.5725 -6.3668 -6.3668 -5.8016 -5.8016 -5.6171 -5.6171 -5.4153 -5.4153 -5.2681 -5.2681 -3.6104 -3.6104 3.6811 3.6811 4.1893 4.1893 4.4686 4.4686 8.0796 8.0796 9.4557 9.4557 9.5029 9.5029 10.4340 10.4340 k = 0.2557 0.1476 0.4175 ( 2696 PWs) bands (ev): -21.5268 -21.5268 -21.4846 -21.4846 -6.5611 -6.5611 -6.3629 -6.3629 -5.7957 -5.7957 -5.6129 -5.6129 -5.4292 -5.4292 -5.2688 -5.2688 -3.6238 -3.6238 3.6679 3.6679 4.1875 4.1875 4.4609 4.4609 8.1297 8.1297 9.4055 9.4055 9.4839 9.4839 10.4654 10.4654 k = 0.2472 0.1427 0.4036 ( 2700 PWs) bands (ev): -21.5293 -21.5293 -21.4823 -21.4823 -6.5497 -6.5497 -6.3588 -6.3588 -5.7893 -5.7893 -5.6084 -5.6084 -5.4429 -5.4429 -5.2694 -5.2694 -3.6385 -3.6385 3.6540 3.6540 4.1843 4.1843 4.4538 4.4538 8.1793 8.1793 9.3575 9.3575 9.4564 9.4564 10.5030 10.5030 k = 0.2386 0.1378 0.3897 ( 2692 PWs) bands (ev): -21.5318 -21.5318 -21.4800 -21.4800 -6.5386 -6.5386 -6.3544 -6.3544 -5.7823 -5.7823 -5.6034 -5.6034 -5.4563 -5.4563 -5.2698 -5.2698 -3.6546 -3.6546 3.6399 3.6399 4.1797 4.1797 4.4471 4.4471 8.2273 8.2273 9.3117 9.3117 9.4204 9.4204 10.5467 10.5467 k = 0.2301 0.1329 0.3758 ( 2696 PWs) bands (ev): -21.5344 -21.5344 -21.4776 -21.4776 -6.5279 -6.5279 -6.3496 -6.3496 -5.7749 -5.7749 -5.5981 -5.5981 -5.4695 -5.4695 -5.2699 -5.2699 -3.6721 -3.6721 3.6260 3.6260 4.1737 4.1737 4.4404 4.4404 8.2725 8.2725 9.2680 9.2680 9.3764 9.3764 10.5963 10.5963 k = 0.2216 0.1279 0.3619 ( 2694 PWs) bands (ev): -21.5368 -21.5368 -21.4754 -21.4754 -6.5179 -6.5179 -6.3441 -6.3441 -5.7671 -5.7671 -5.5923 -5.5923 -5.4824 -5.4824 -5.2698 -5.2698 -3.6909 -3.6909 3.6127 3.6127 4.1666 4.1666 4.4333 4.4333 8.3133 8.3133 9.2264 9.2264 9.3253 9.3253 10.6513 10.6513 k = 0.2131 0.1230 0.3479 ( 2686 PWs) bands (ev): -21.5393 -21.5393 -21.4731 -21.4731 -6.5088 -6.5088 -6.3377 -6.3377 -5.7591 -5.7591 -5.5860 -5.5860 -5.4948 -5.4948 -5.2694 -5.2694 -3.7110 -3.7110 3.6002 3.6002 4.1586 4.1586 4.4256 4.4256 8.3478 8.3478 9.1868 9.1868 9.2686 9.2686 10.6940 10.6940 k = 0.2045 0.1181 0.3340 ( 2696 PWs) bands (ev): -21.5418 -21.5418 -21.4709 -21.4709 -6.5008 -6.5008 -6.3303 -6.3303 -5.7509 -5.7509 -5.5791 -5.5791 -5.5068 -5.5068 -5.2688 -5.2688 -3.7325 -3.7325 3.5887 3.5887 4.1499 4.1499 4.4171 4.4171 8.3735 8.3735 9.1492 9.1492 9.2089 9.2089 10.6487 10.6487 k = 0.1960 0.1132 0.3201 ( 2690 PWs) bands (ev): -21.5442 -21.5442 -21.4687 -21.4687 -6.4940 -6.4940 -6.3217 -6.3217 -5.7426 -5.7426 -5.5718 -5.5718 -5.5182 -5.5182 -5.2679 -5.2679 -3.7553 -3.7553 3.5783 3.5783 4.1410 4.1410 4.4075 4.4075 8.3874 8.3874 9.1134 9.1134 9.1491 9.1491 10.6144 10.6144 k = 0.1875 0.1083 0.3062 ( 2686 PWs) bands (ev): -21.5466 -21.5466 -21.4665 -21.4665 -6.4884 -6.4884 -6.3121 -6.3121 -5.7344 -5.7344 -5.5642 -5.5642 -5.5284 -5.5284 -5.2669 -5.2669 -3.7793 -3.7793 3.5692 3.5692 4.1320 4.1320 4.3969 4.3969 8.3863 8.3863 9.0794 9.0794 9.0931 9.0931 10.5934 10.5934 k = 0.1790 0.1033 0.2923 ( 2686 PWs) bands (ev): -21.5489 -21.5489 -21.4644 -21.4644 -6.4842 -6.4842 -6.3013 -6.3013 -5.7264 -5.7264 -5.5582 -5.5582 -5.5357 -5.5357 -5.2655 -5.2655 -3.8046 -3.8046 3.5613 3.5613 4.1233 4.1233 4.3851 4.3851 8.3674 8.3674 9.0432 9.0432 9.0481 9.0481 10.5860 10.5860 k = 0.1705 0.0984 0.2784 ( 2690 PWs) bands (ev): -21.5512 -21.5512 -21.4623 -21.4623 -6.4811 -6.4811 -6.2896 -6.2896 -5.7187 -5.7187 -5.5594 -5.5594 -5.5343 -5.5343 -5.2640 -5.2640 -3.8310 -3.8310 3.5547 3.5547 4.1151 4.1151 4.3724 4.3724 8.3295 8.3295 9.0035 9.0035 9.0174 9.0174 10.5923 10.5923 k = 0.1619 0.0935 0.2644 ( 2690 PWs) bands (ev): -21.5534 -21.5534 -21.4604 -21.4604 -6.4790 -6.4790 -6.2772 -6.2772 -5.7115 -5.7115 -5.5668 -5.5668 -5.5251 -5.5251 -5.2623 -5.2623 -3.8585 -3.8585 3.5492 3.5492 4.1075 4.1075 4.3587 4.3587 8.2738 8.2738 8.9722 8.9722 8.9889 8.9889 10.6117 10.6117 k = 0.1534 0.0886 0.2505 ( 2689 PWs) bands (ev): -21.5555 -21.5555 -21.4584 -21.4584 -6.4778 -6.4778 -6.2643 -6.2643 -5.7048 -5.7048 -5.5755 -5.5755 -5.5127 -5.5127 -5.2604 -5.2604 -3.8869 -3.8869 3.5448 3.5448 4.1010 4.1010 4.3443 4.3443 8.2033 8.2033 8.9477 8.9477 8.9623 8.9623 10.6437 10.6437 k = 0.1449 0.0837 0.2366 ( 2701 PWs) bands (ev): -21.5576 -21.5576 -21.4566 -21.4566 -6.4774 -6.4774 -6.2512 -6.2512 -5.6987 -5.6987 -5.5844 -5.5844 -5.4986 -5.4986 -5.2583 -5.2583 -3.9163 -3.9163 3.5414 3.5414 4.0955 4.0955 4.3293 4.3293 8.1221 8.1221 8.9271 8.9271 8.9380 8.9380 10.6873 10.6873 k = 0.1364 0.0787 0.2227 ( 2701 PWs) bands (ev): -21.5596 -21.5596 -21.4548 -21.4548 -6.4776 -6.4776 -6.2379 -6.2379 -5.6931 -5.6931 -5.5929 -5.5929 -5.4830 -5.4830 -5.2561 -5.2561 -3.9463 -3.9463 3.5389 3.5389 4.0914 4.0914 4.3139 4.3139 8.0338 8.0338 8.9072 8.9072 8.9170 8.9170 10.7414 10.7414 k = 0.1278 0.0738 0.2088 ( 2705 PWs) bands (ev): -21.5615 -21.5615 -21.4531 -21.4531 -6.4782 -6.4782 -6.2247 -6.2247 -5.6882 -5.6882 -5.6011 -5.6011 -5.4661 -5.4661 -5.2538 -5.2538 -3.9769 -3.9769 3.5370 3.5370 4.0886 4.0886 4.2983 4.2983 7.9414 7.9414 8.8866 8.8866 8.8992 8.8992 10.8048 10.8048 k = 0.1193 0.0689 0.1948 ( 2709 PWs) bands (ev): -21.5633 -21.5633 -21.4516 -21.4516 -6.4791 -6.4791 -6.2119 -6.2119 -5.6838 -5.6838 -5.6087 -5.6087 -5.4481 -5.4481 -5.2514 -5.2514 -4.0079 -4.0079 3.5356 3.5356 4.0875 4.0875 4.2827 4.2827 7.8474 7.8474 8.8664 8.8664 8.8826 8.8826 10.8760 10.8760 k = 0.1108 0.0640 0.1809 ( 2705 PWs) bands (ev): -21.5650 -21.5650 -21.4500 -21.4500 -6.4803 -6.4803 -6.1995 -6.1995 -5.6800 -5.6800 -5.6159 -5.6159 -5.4290 -5.4290 -5.2491 -5.2491 -4.0391 -4.0391 3.5346 3.5346 4.0879 4.0879 4.2673 4.2673 7.7537 7.7537 8.8474 8.8474 8.8662 8.8662 10.9535 10.9535 k = 0.1023 0.0590 0.1670 ( 2703 PWs) bands (ev): -21.5666 -21.5666 -21.4486 -21.4486 -6.4815 -6.4815 -6.1877 -6.1877 -5.6767 -5.6767 -5.6226 -5.6226 -5.4092 -5.4092 -5.2467 -5.2467 -4.0703 -4.0703 3.5338 3.5338 4.0898 4.0898 4.2523 4.2523 7.6617 7.6617 8.8297 8.8297 8.8499 8.8499 11.0358 11.0358 k = 0.0938 0.0541 0.1531 ( 2703 PWs) bands (ev): -21.5681 -21.5681 -21.4473 -21.4473 -6.4830 -6.4830 -6.1765 -6.1765 -5.6738 -5.6738 -5.6288 -5.6288 -5.3887 -5.3887 -5.2443 -5.2443 -4.1013 -4.1013 3.5332 3.5332 4.0933 4.0933 4.2380 4.2380 7.5727 7.5727 8.8134 8.8134 8.8337 8.8337 11.1213 11.1213 k = 0.0852 0.0492 0.1392 ( 2707 PWs) bands (ev): -21.5695 -21.5695 -21.4461 -21.4461 -6.4844 -6.4844 -6.1662 -6.1662 -5.6713 -5.6713 -5.6345 -5.6345 -5.3680 -5.3680 -5.2420 -5.2420 -4.1317 -4.1317 3.5325 3.5325 4.0982 4.0982 4.2243 4.2243 7.4879 7.4879 8.7985 8.7985 8.8178 8.8178 11.2083 11.2083 k = 0.0767 0.0443 0.1253 ( 2707 PWs) bands (ev): -21.5708 -21.5708 -21.4450 -21.4450 -6.4858 -6.4858 -6.1567 -6.1567 -5.6693 -5.6693 -5.6396 -5.6396 -5.3473 -5.3473 -5.2398 -5.2398 -4.1612 -4.1612 3.5317 3.5317 4.1042 4.1042 4.2116 4.2116 7.4080 7.4080 8.7851 8.7851 8.8025 8.8025 11.2947 11.2947 k = 0.0682 0.0394 0.1113 ( 2707 PWs) bands (ev): -21.5719 -21.5719 -21.4440 -21.4440 -6.4872 -6.4872 -6.1480 -6.1480 -5.6675 -5.6675 -5.6442 -5.6442 -5.3269 -5.3269 -5.2378 -5.2378 -4.1894 -4.1894 3.5309 3.5309 4.1110 4.1110 4.1999 4.1999 7.3340 7.3340 8.7730 8.7730 8.7881 8.7881 11.3782 11.3782 k = 0.0597 0.0344 0.0974 ( 2709 PWs) bands (ev): -21.5729 -21.5729 -21.4431 -21.4431 -6.4884 -6.4884 -6.1404 -6.1404 -5.6660 -5.6660 -5.6483 -5.6483 -5.3073 -5.3073 -5.2359 -5.2359 -4.2160 -4.2160 3.5300 3.5300 4.1184 4.1184 4.1894 4.1894 7.2666 7.2666 8.7624 8.7624 8.7748 8.7748 11.4561 11.4561 k = 0.0511 0.0295 0.0835 ( 2713 PWs) bands (ev): -21.5738 -21.5738 -21.4423 -21.4423 -6.4896 -6.4896 -6.1337 -6.1337 -5.6648 -5.6648 -5.6518 -5.6518 -5.2889 -5.2889 -5.2342 -5.2342 -4.2405 -4.2405 3.5291 3.5291 4.1260 4.1260 4.1800 4.1800 7.2065 7.2065 8.7531 8.7531 8.7628 8.7628 11.5251 11.5251 k = 0.0426 0.0246 0.0696 ( 2717 PWs) bands (ev): -21.5746 -21.5746 -21.4417 -21.4417 -6.4906 -6.4906 -6.1280 -6.1280 -5.6638 -5.6638 -5.6549 -5.6549 -5.2721 -5.2721 -5.2327 -5.2327 -4.2624 -4.2624 3.5282 3.5282 4.1333 4.1333 4.1720 4.1720 7.1544 7.1544 8.7453 8.7453 8.7524 8.7524 11.5821 11.5821 k = 0.0341 0.0197 0.0557 ( 2717 PWs) bands (ev): -21.5752 -21.5752 -21.4411 -21.4411 -6.4914 -6.4914 -6.1233 -6.1233 -5.6630 -5.6630 -5.6573 -5.6573 -5.2575 -5.2575 -5.2315 -5.2315 -4.2812 -4.2812 3.5273 3.5273 4.1399 4.1399 4.1654 4.1654 7.1109 7.1109 8.7390 8.7390 8.7436 8.7436 11.6255 11.6255 k = 0.0256 0.0148 0.0418 ( 2719 PWs) bands (ev): -21.5757 -21.5757 -21.4407 -21.4407 -6.4921 -6.4921 -6.1197 -6.1197 -5.6625 -5.6625 -5.6592 -5.6592 -5.2455 -5.2455 -5.2305 -5.2305 -4.2965 -4.2965 3.5265 3.5265 4.1455 4.1455 4.1601 4.1601 7.0765 7.0765 8.7340 8.7340 8.7367 8.7367 11.6557 11.6557 k = 0.0170 0.0098 0.0278 ( 2723 PWs) bands (ev): -21.5760 -21.5760 -21.4404 -21.4404 -6.4926 -6.4926 -6.1171 -6.1171 -5.6621 -5.6621 -5.6606 -5.6606 -5.2366 -5.2366 -5.2298 -5.2298 -4.3077 -4.3077 3.5260 3.5260 4.1498 4.1498 4.1564 4.1564 7.0517 7.0517 8.7305 8.7305 8.7317 8.7317 11.6748 11.6748 k = 0.0085 0.0049 0.0139 ( 2733 PWs) bands (ev): -21.5762 -21.5762 -21.4403 -21.4403 -6.4930 -6.4930 -6.1155 -6.1155 -5.6618 -5.6618 -5.6615 -5.6615 -5.2311 -5.2311 -5.2294 -5.2294 -4.3146 -4.3146 3.5256 3.5256 4.1525 4.1525 4.1541 4.1541 7.0366 7.0366 8.7283 8.7283 8.7286 8.7286 11.6851 11.6851 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -21.5763 -21.5763 -21.4402 -21.4402 -6.4931 -6.4931 -6.1150 -6.1150 -5.6618 -5.6618 -5.6618 -5.6618 -5.2292 -5.2292 -5.2292 -5.2292 -4.3170 -4.3170 3.5255 3.5255 4.1534 4.1534 4.1534 4.1534 7.0316 7.0316 8.7276 8.7276 8.7276 8.7276 11.6884 11.6884 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -21.5763 -21.5763 -21.4402 -21.4402 -6.4931 -6.4931 -6.1150 -6.1150 -5.6618 -5.6618 -5.6618 -5.6618 -5.2292 -5.2292 -5.2292 -5.2292 -4.3170 -4.3170 3.5255 3.5255 4.1534 4.1534 4.1534 4.1534 7.0316 7.0316 8.7276 8.7276 8.7276 8.7276 11.6884 11.6884 k = 0.0139 0.0080 0.0057 ( 2733 PWs) bands (ev): -21.5762 -21.5762 -21.4403 -21.4403 -6.4930 -6.4930 -6.1155 -6.1155 -5.6617 -5.6617 -5.6616 -5.6616 -5.2310 -5.2310 -5.2295 -5.2295 -4.3146 -4.3146 3.5256 3.5256 4.1525 4.1525 4.1540 4.1540 7.0366 7.0366 8.7284 8.7284 8.7285 8.7285 11.6851 11.6851 k = 0.0278 0.0160 0.0113 ( 2718 PWs) bands (ev): -21.5760 -21.5760 -21.4404 -21.4404 -6.4926 -6.4926 -6.1171 -6.1171 -5.6615 -5.6615 -5.6611 -5.6611 -5.2361 -5.2361 -5.2303 -5.2303 -4.3078 -4.3078 3.5260 3.5260 4.1501 4.1501 4.1561 4.1561 7.0516 7.0516 8.7309 8.7309 8.7312 8.7312 11.6745 11.6745 k = 0.0417 0.0241 0.0170 ( 2718 PWs) bands (ev): -21.5757 -21.5757 -21.4407 -21.4407 -6.4921 -6.4921 -6.1196 -6.1196 -5.6613 -5.6613 -5.6604 -5.6604 -5.2445 -5.2445 -5.2315 -5.2315 -4.2965 -4.2965 3.5266 3.5266 4.1461 4.1461 4.1595 4.1595 7.0763 7.0763 8.7350 8.7350 8.7357 8.7357 11.6537 11.6537 k = 0.0556 0.0321 0.0227 ( 2715 PWs) bands (ev): -21.5752 -21.5752 -21.4411 -21.4411 -6.4914 -6.4914 -6.1232 -6.1232 -5.6611 -5.6611 -5.6593 -5.6593 -5.2557 -5.2557 -5.2333 -5.2333 -4.2813 -4.2813 3.5274 3.5274 4.1409 4.1409 4.1642 4.1642 7.1106 7.1106 8.7408 8.7408 8.7420 8.7420 11.6188 11.6188 k = 0.0694 0.0401 0.0284 ( 2715 PWs) bands (ev): -21.5746 -21.5746 -21.4416 -21.4416 -6.4906 -6.4906 -6.1278 -6.1278 -5.6608 -5.6608 -5.6579 -5.6579 -5.2693 -5.2693 -5.2356 -5.2356 -4.2625 -4.2625 3.5284 3.5284 4.1348 4.1348 4.1703 4.1703 7.1538 7.1538 8.7482 8.7482 8.7500 8.7500 11.5667 11.5667 k = 0.0833 0.0481 0.0340 ( 2709 PWs) bands (ev): -21.5738 -21.5738 -21.4423 -21.4423 -6.4895 -6.4895 -6.1334 -6.1334 -5.6606 -5.6606 -5.6562 -5.6562 -5.2849 -5.2849 -5.2384 -5.2384 -4.2405 -4.2405 3.5295 3.5295 4.1280 4.1280 4.1776 4.1776 7.2055 7.2055 8.7572 8.7572 8.7599 8.7599 11.4986 11.4986 k = 0.0972 0.0561 0.0397 ( 2704 PWs) bands (ev): -21.5729 -21.5729 -21.4431 -21.4431 -6.4883 -6.4883 -6.1398 -6.1398 -5.6603 -5.6603 -5.6543 -5.6543 -5.3020 -5.3020 -5.2417 -5.2417 -4.2160 -4.2160 3.5309 3.5309 4.1209 4.1209 4.1861 4.1861 7.2651 7.2651 8.7679 8.7679 8.7715 8.7715 11.4187 11.4187 k = 0.1111 0.0642 0.0454 ( 2704 PWs) bands (ev): -21.5719 -21.5719 -21.4440 -21.4440 -6.4870 -6.4870 -6.1472 -6.1472 -5.6602 -5.6602 -5.6520 -5.6520 -5.3201 -5.3201 -5.2455 -5.2455 -4.1893 -4.1893 3.5323 3.5323 4.1139 4.1139 4.1958 4.1958 7.3319 7.3319 8.7802 8.7802 8.7848 8.7848 11.3317 11.3317 k = 0.1250 0.0722 0.0510 ( 2698 PWs) bands (ev): -21.5708 -21.5708 -21.4450 -21.4450 -6.4855 -6.4855 -6.1553 -6.1553 -5.6603 -5.6603 -5.6494 -5.6494 -5.3388 -5.3388 -5.2497 -5.2497 -4.1609 -4.1609 3.5338 3.5338 4.1073 4.1073 4.2066 4.2066 7.4051 7.4051 8.7941 8.7941 8.7998 8.7998 11.2411 11.2411 k = 0.1389 0.0802 0.0567 ( 2698 PWs) bands (ev): -21.5695 -21.5695 -21.4461 -21.4461 -6.4839 -6.4839 -6.1643 -6.1643 -5.6605 -5.6605 -5.6466 -5.6466 -5.3577 -5.3577 -5.2543 -5.2543 -4.1312 -4.1312 3.5354 3.5354 4.1014 4.1014 4.2185 4.2185 7.4839 7.4839 8.8096 8.8096 8.8166 8.8166 11.1494 11.1494 k = 0.1528 0.0882 0.0624 ( 2698 PWs) bands (ev): -21.5681 -21.5681 -21.4473 -21.4473 -6.4822 -6.4822 -6.1739 -6.1739 -5.6610 -5.6610 -5.6434 -5.6434 -5.3765 -5.3765 -5.2594 -5.2594 -4.1005 -4.1005 3.5372 3.5372 4.0965 4.0965 4.2313 4.2313 7.5675 7.5675 8.8267 8.8267 8.8350 8.8350 11.0585 11.0585 k = 0.1667 0.0962 0.0680 ( 2704 PWs) bands (ev): -21.5666 -21.5666 -21.4487 -21.4487 -6.4804 -6.4804 -6.1842 -6.1842 -5.6620 -5.6620 -5.6399 -5.6399 -5.3948 -5.3948 -5.2650 -5.2650 -4.0693 -4.0693 3.5391 3.5391 4.0928 4.0928 4.2451 4.2451 7.6549 7.6549 8.8453 8.8453 8.8550 8.8550 10.9698 10.9698 k = 0.1806 0.1042 0.0737 ( 2698 PWs) bands (ev): -21.5649 -21.5649 -21.4501 -21.4501 -6.4786 -6.4786 -6.1950 -6.1950 -5.6634 -5.6634 -5.6362 -5.6362 -5.4122 -5.4122 -5.2709 -5.2709 -4.0378 -4.0378 3.5412 3.5412 4.0904 4.0904 4.2596 4.2596 7.7452 7.7452 8.8655 8.8655 8.8766 8.8766 10.8843 10.8843 k = 0.1944 0.1123 0.0794 ( 2701 PWs) bands (ev): -21.5632 -21.5632 -21.4517 -21.4517 -6.4768 -6.4768 -6.2062 -6.2062 -5.6654 -5.6654 -5.6321 -5.6321 -5.4287 -5.4287 -5.2772 -5.2772 -4.0062 -4.0062 3.5435 3.5435 4.0894 4.0894 4.2749 4.2749 7.8373 7.8373 8.8872 8.8872 8.8998 8.8998 10.8027 10.8027 k = 0.2083 0.1203 0.0851 ( 2701 PWs) bands (ev): -21.5613 -21.5613 -21.4533 -21.4533 -6.4749 -6.4749 -6.2177 -6.2177 -5.6680 -5.6680 -5.6278 -5.6278 -5.4439 -5.4439 -5.2839 -5.2839 -3.9749 -3.9749 3.5461 3.5461 4.0898 4.0898 4.2908 4.2908 7.9301 7.9301 8.9104 8.9104 8.9244 8.9244 10.7253 10.7253 k = 0.2222 0.1283 0.0907 ( 2701 PWs) bands (ev): -21.5594 -21.5594 -21.4551 -21.4551 -6.4732 -6.4732 -6.2294 -6.2294 -5.6714 -5.6714 -5.6232 -5.6232 -5.4576 -5.4576 -5.2909 -5.2909 -3.9440 -3.9440 3.5490 3.5490 4.0916 4.0916 4.3072 4.3072 8.0224 8.0224 8.9349 8.9349 8.9503 8.9503 10.6524 10.6524 k = 0.2361 0.1363 0.0964 ( 2695 PWs) bands (ev): -21.5573 -21.5573 -21.4570 -21.4570 -6.4716 -6.4716 -6.2411 -6.2411 -5.6756 -5.6756 -5.6182 -5.6182 -5.4698 -5.4698 -5.2982 -5.2982 -3.9136 -3.9136 3.5524 3.5524 4.0947 4.0947 4.3239 4.3239 8.1129 8.1129 8.9607 8.9607 8.9776 8.9776 10.5835 10.5835 k = 0.2500 0.1443 0.1021 ( 2695 PWs) bands (ev): -21.5551 -21.5551 -21.4589 -21.4589 -6.4701 -6.4701 -6.2528 -6.2528 -5.6805 -5.6805 -5.6130 -5.6130 -5.4804 -5.4804 -5.3059 -5.3059 -3.8841 -3.8841 3.5562 3.5562 4.0991 4.0991 4.3410 4.3410 8.2005 8.2005 8.9878 8.9878 9.0061 9.0061 10.5178 10.5178 k = 0.2639 0.1524 0.1077 ( 2695 PWs) bands (ev): -21.5529 -21.5529 -21.4609 -21.4609 -6.4687 -6.4687 -6.2643 -6.2643 -5.6862 -5.6862 -5.6075 -5.6075 -5.4895 -5.4895 -5.3138 -5.3138 -3.8555 -3.8555 3.5605 3.5605 4.1046 4.1046 4.3581 4.3581 8.2837 8.2837 9.0159 9.0159 9.0357 9.0357 10.4538 10.4538 k = 0.2778 0.1604 0.1134 ( 2689 PWs) bands (ev): -21.5506 -21.5506 -21.4631 -21.4631 -6.4677 -6.4677 -6.2754 -6.2754 -5.6926 -5.6926 -5.6018 -5.6018 -5.4969 -5.4969 -5.3219 -5.3219 -3.8280 -3.8280 3.5653 3.5653 4.1110 4.1110 4.3753 4.3753 8.3616 8.3616 9.0451 9.0451 9.0661 9.0661 10.3898 10.3898 k = 0.2917 0.1684 0.1191 ( 2683 PWs) bands (ev): -21.5481 -21.5481 -21.4653 -21.4653 -6.4670 -6.4670 -6.2859 -6.2859 -5.6994 -5.6994 -5.5957 -5.5957 -5.5030 -5.5030 -5.3303 -5.3303 -3.8017 -3.8017 3.5706 3.5706 4.1183 4.1183 4.3924 4.3924 8.4333 8.4333 9.0750 9.0750 9.0974 9.0974 10.3238 10.3238 k = 0.3056 0.1764 0.1247 ( 2683 PWs) bands (ev): -21.5456 -21.5456 -21.4676 -21.4676 -6.4666 -6.4666 -6.2959 -6.2959 -5.7067 -5.7067 -5.5895 -5.5895 -5.5078 -5.5078 -5.3389 -5.3389 -3.7766 -3.7766 3.5763 3.5763 4.1261 4.1261 4.4092 4.4092 8.4982 8.4982 9.1055 9.1055 9.1291 9.1291 10.2543 10.2543 k = 0.3194 0.1844 0.1304 ( 2695 PWs) bands (ev): -21.5431 -21.5431 -21.4700 -21.4700 -6.4667 -6.4667 -6.3051 -6.3051 -5.7142 -5.7142 -5.5829 -5.5829 -5.5116 -5.5116 -5.3478 -5.3478 -3.7530 -3.7530 3.5825 3.5825 4.1343 4.1343 4.4256 4.4256 8.5560 8.5560 9.1364 9.1364 9.1613 9.1613 10.1806 10.1806 k = 0.3333 0.1925 0.1361 ( 2695 PWs) bands (ev): -21.5405 -21.5405 -21.4724 -21.4724 -6.4673 -6.4673 -6.3134 -6.3134 -5.7217 -5.7217 -5.5762 -5.5762 -5.5144 -5.5144 -5.3567 -5.3567 -3.7308 -3.7308 3.5889 3.5889 4.1428 4.1428 4.4415 4.4415 8.6070 8.6070 9.1674 9.1674 9.1935 9.1935 10.1031 10.1031 k = 0.3472 0.2005 0.1418 ( 2695 PWs) bands (ev): -21.5378 -21.5378 -21.4749 -21.4749 -6.4683 -6.4683 -6.3208 -6.3208 -5.7290 -5.7290 -5.5692 -5.5692 -5.5166 -5.5166 -5.3657 -5.3657 -3.7102 -3.7102 3.5955 3.5955 4.1514 4.1514 4.4567 4.4567 8.6518 8.6518 9.1982 9.1982 9.2255 9.2255 10.0226 10.0226 k = 0.3611 0.2085 0.1474 ( 2692 PWs) bands (ev): -21.5351 -21.5351 -21.4775 -21.4775 -6.4697 -6.4697 -6.3272 -6.3272 -5.7361 -5.7361 -5.5620 -5.5620 -5.5181 -5.5181 -5.3749 -5.3749 -3.6912 -3.6912 3.6023 3.6023 4.1599 4.1599 4.4712 4.4712 8.6913 8.6913 9.2285 9.2285 9.2569 9.2569 9.9407 9.9407 k = 0.3750 0.2165 0.1531 ( 2704 PWs) bands (ev): -21.5323 -21.5323 -21.4802 -21.4802 -6.4715 -6.4715 -6.3326 -6.3326 -5.7429 -5.7429 -5.5546 -5.5546 -5.5191 -5.5191 -5.3840 -5.3840 -3.6739 -3.6739 3.6089 3.6089 4.1681 4.1681 4.4847 4.4847 8.7264 8.7264 9.2579 9.2579 9.2874 9.2874 9.8589 9.8589 k = 0.3889 0.2245 0.1588 ( 2695 PWs) bands (ev): -21.5294 -21.5294 -21.4829 -21.4829 -6.4736 -6.4736 -6.3370 -6.3370 -5.7491 -5.7491 -5.5470 -5.5470 -5.5198 -5.5198 -5.3932 -5.3932 -3.6582 -3.6582 3.6154 3.6154 4.1760 4.1760 4.4971 4.4971 8.7582 8.7582 9.2859 9.2859 9.3166 9.3166 9.7786 9.7786 k = 0.4028 0.2325 0.1644 ( 2701 PWs) bands (ev): -21.5266 -21.5266 -21.4856 -21.4856 -6.4759 -6.4759 -6.3407 -6.3407 -5.7548 -5.7548 -5.5394 -5.5394 -5.5203 -5.5203 -5.4024 -5.4024 -3.6444 -3.6444 3.6216 3.6216 4.1832 4.1832 4.5084 4.5084 8.7876 8.7876 9.3120 9.3120 9.3439 9.3439 9.7014 9.7014 k = 0.4167 0.2406 0.1701 ( 2701 PWs) bands (ev): -21.5237 -21.5237 -21.4884 -21.4884 -6.4782 -6.4782 -6.3435 -6.3435 -5.7599 -5.7599 -5.5317 -5.5317 -5.5205 -5.5205 -5.4114 -5.4114 -3.6323 -3.6323 3.6273 3.6273 4.1898 4.1898 4.5184 4.5184 8.8154 8.8154 9.3357 9.3357 9.3690 9.3690 9.6286 9.6286 k = 0.4306 0.2486 0.1758 ( 2695 PWs) bands (ev): -21.5207 -21.5207 -21.4912 -21.4912 -6.4805 -6.4805 -6.3456 -6.3456 -5.7643 -5.7643 -5.5239 -5.5239 -5.5207 -5.5207 -5.4202 -5.4202 -3.6220 -3.6220 3.6324 3.6324 4.1956 4.1956 4.5271 4.5271 8.8420 8.8420 9.3560 9.3560 9.3914 9.3914 9.5620 9.5620 k = 0.4444 0.2566 0.1814 ( 2713 PWs) bands (ev): -21.5178 -21.5178 -21.4942 -21.4942 -6.4825 -6.4825 -6.3473 -6.3473 -5.7679 -5.7679 -5.5207 -5.5207 -5.5164 -5.5164 -5.4287 -5.4287 -3.6136 -3.6136 3.6367 3.6367 4.2005 4.2005 4.5343 4.5343 8.8672 8.8672 9.3718 9.3718 9.4105 9.4105 9.5039 9.5039 k = 0.4583 0.2646 0.1871 ( 2701 PWs) bands (ev): -21.5148 -21.5148 -21.4970 -21.4970 -6.4842 -6.4842 -6.3484 -6.3484 -5.7708 -5.7708 -5.5207 -5.5207 -5.5092 -5.5092 -5.4366 -5.4366 -3.6070 -3.6070 3.6402 3.6402 4.2043 4.2043 4.5400 4.5400 8.8902 8.8902 9.3796 9.3796 9.4259 9.4259 9.4591 9.4591 k = 0.4722 0.2726 0.1928 ( 2695 PWs) bands (ev): -21.5118 -21.5118 -21.4999 -21.4999 -6.4854 -6.4854 -6.3492 -6.3492 -5.7728 -5.7728 -5.5206 -5.5206 -5.5029 -5.5029 -5.4434 -5.4434 -3.6023 -3.6023 3.6428 3.6428 4.2072 4.2072 4.5441 4.5441 8.9095 8.9095 9.3734 9.3734 9.4359 9.4359 9.4372 9.4372 k = 0.4861 0.2807 0.1985 ( 2692 PWs) bands (ev): -21.5088 -21.5088 -21.5029 -21.5029 -6.4862 -6.4862 -6.3496 -6.3496 -5.7741 -5.7741 -5.5206 -5.5206 -5.4983 -5.4983 -5.4483 -5.4483 -3.5994 -3.5994 3.6444 3.6444 4.2089 4.2089 4.5465 4.5465 8.9226 8.9226 9.3590 9.3590 9.4309 9.4309 9.4442 9.4442 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4865 -6.4865 -6.3498 -6.3498 -5.7745 -5.7745 -5.5206 -5.5206 -5.4965 -5.4965 -5.4502 -5.4502 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9274 8.9274 9.3525 9.3525 9.4306 9.4306 9.4465 9.4465 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4865 -6.4865 -6.3498 -6.3498 -5.7745 -5.7745 -5.5206 -5.5206 -5.4965 -5.4965 -5.4502 -5.4502 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9274 8.9274 9.3525 9.3525 9.4306 9.4306 9.4465 9.4465 k = 0.5050 0.2742 0.2123 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4873 -6.4873 -6.3499 -6.3499 -5.7750 -5.7750 -5.5225 -5.5225 -5.4953 -5.4953 -5.4480 -5.4480 -3.5983 -3.5983 3.6453 3.6453 4.2095 4.2095 4.5470 4.5470 8.9090 8.9090 9.3561 9.3561 9.4363 9.4363 9.4594 9.4594 k = 0.5100 0.2598 0.2205 ( 2684 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4896 -6.4896 -6.3504 -6.3504 -5.7766 -5.7766 -5.5277 -5.5277 -5.4916 -5.4916 -5.4421 -5.4421 -3.5977 -3.5977 3.6465 3.6465 4.2098 4.2098 4.5458 4.5458 8.8607 8.8607 9.3645 9.3645 9.4432 9.4432 9.5039 9.5039 k = 0.5150 0.2454 0.2286 ( 2696 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4934 -6.4934 -6.3513 -6.3513 -5.7791 -5.7791 -5.5350 -5.5350 -5.4857 -5.4857 -5.4338 -5.4338 -3.5968 -3.5968 3.6485 3.6485 4.2101 4.2101 4.5440 4.5440 8.7946 8.7946 9.3761 9.3761 9.4516 9.4516 9.5683 9.5683 k = 0.5200 0.2309 0.2368 ( 2696 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4985 -6.4985 -6.3525 -6.3525 -5.7823 -5.7823 -5.5433 -5.5433 -5.4778 -5.4778 -5.4238 -5.4238 -3.5954 -3.5954 3.6511 3.6511 4.2105 4.2105 4.5416 4.5416 8.7195 8.7195 9.3906 9.3906 9.4627 9.4627 9.6416 9.6416 k = 0.5250 0.2165 0.2449 ( 2699 PWs) bands (ev): -21.5059 -21.5059 -21.5057 -21.5057 -6.5049 -6.5049 -6.3541 -6.3541 -5.7860 -5.7860 -5.5521 -5.5521 -5.4681 -5.4681 -5.4130 -5.4130 -3.5937 -3.5937 3.6544 3.6544 4.2109 4.2109 4.5390 4.5390 8.6404 8.6404 9.4079 9.4079 9.4768 9.4768 9.7170 9.7170 k = 0.5300 0.2021 0.2531 ( 2703 PWs) bands (ev): -21.5059 -21.5059 -21.5056 -21.5056 -6.5125 -6.5125 -6.3562 -6.3562 -5.7899 -5.7899 -5.5610 -5.5610 -5.4571 -5.4571 -5.4016 -5.4016 -3.5917 -3.5917 3.6581 3.6581 4.2112 4.2112 4.5363 4.5363 8.5602 8.5602 9.4275 9.4275 9.4937 9.4937 9.7899 9.7899 k = 0.5350 0.1876 0.2613 ( 2701 PWs) bands (ev): -21.5060 -21.5060 -21.5055 -21.5055 -6.5210 -6.5210 -6.3586 -6.3586 -5.7939 -5.7939 -5.5698 -5.5698 -5.4451 -5.4451 -5.3899 -5.3899 -3.5894 -3.5894 3.6621 3.6621 4.2115 4.2115 4.5338 4.5338 8.4803 8.4803 9.4488 9.4488 9.5133 9.5133 9.8573 9.8573 k = 0.5400 0.1732 0.2694 ( 2699 PWs) bands (ev): -21.5061 -21.5061 -21.5053 -21.5053 -6.5304 -6.5304 -6.3615 -6.3615 -5.7979 -5.7979 -5.5782 -5.5782 -5.4323 -5.4323 -5.3781 -5.3781 -3.5867 -3.5867 3.6662 3.6662 4.2116 4.2116 4.5317 4.5317 8.4018 8.4018 9.4707 9.4707 9.5355 9.5355 9.9168 9.9168 k = 0.5450 0.1588 0.2776 ( 2696 PWs) bands (ev): -21.5062 -21.5062 -21.5051 -21.5051 -6.5405 -6.5405 -6.3648 -6.3648 -5.8017 -5.8017 -5.5863 -5.5863 -5.4189 -5.4189 -5.3663 -5.3663 -3.5837 -3.5837 3.6702 3.6702 4.2116 4.2116 4.5305 4.5305 8.3253 8.3253 9.4919 9.4919 9.5601 9.5601 9.9675 9.9675 k = 0.5500 0.1443 0.2858 ( 2696 PWs) bands (ev): -21.5063 -21.5063 -21.5049 -21.5049 -6.5511 -6.5511 -6.3685 -6.3685 -5.8052 -5.8052 -5.5939 -5.5939 -5.4053 -5.4053 -5.3547 -5.3547 -3.5806 -3.5806 3.6739 3.6739 4.2115 4.2115 4.5302 4.5302 8.2513 8.2513 9.5105 9.5105 9.5875 9.5875 10.0098 10.0098 k = 0.5550 0.1299 0.2939 ( 2693 PWs) bands (ev): -21.5064 -21.5064 -21.5046 -21.5046 -6.5621 -6.5621 -6.3725 -6.3725 -5.8085 -5.8085 -5.6010 -5.6010 -5.3916 -5.3916 -5.3432 -5.3432 -3.5771 -3.5771 3.6770 3.6770 4.2115 4.2115 4.5312 4.5312 8.1802 8.1802 9.5245 9.5245 9.6177 9.6177 10.0457 10.0457 k = 0.5600 0.1155 0.3021 ( 2693 PWs) bands (ev): -21.5067 -21.5067 -21.5043 -21.5043 -6.5733 -6.5733 -6.3768 -6.3768 -5.8115 -5.8115 -5.6075 -5.6075 -5.3780 -5.3780 -5.3320 -5.3320 -3.5736 -3.5736 3.6792 3.6792 4.2118 4.2118 4.5333 4.5333 8.1121 8.1121 9.5321 9.5321 9.6511 9.6511 10.0781 10.0781 k = 0.5650 0.1010 0.3103 ( 2691 PWs) bands (ev): -21.5069 -21.5069 -21.5039 -21.5039 -6.5846 -6.5846 -6.3813 -6.3813 -5.8143 -5.8143 -5.6134 -5.6134 -5.3645 -5.3645 -5.3212 -5.3212 -3.5698 -3.5698 3.6802 3.6802 4.2125 4.2125 4.5369 4.5369 8.0473 8.0473 9.5319 9.5319 9.6877 9.6877 10.1098 10.1098 k = 0.5700 0.0866 0.3184 ( 2689 PWs) bands (ev): -21.5072 -21.5072 -21.5035 -21.5035 -6.5958 -6.5958 -6.3860 -6.3860 -5.8167 -5.8167 -5.6187 -5.6187 -5.3514 -5.3514 -5.3108 -5.3108 -3.5660 -3.5660 3.6798 3.6798 4.2140 4.2140 4.5417 4.5417 7.9860 7.9860 9.5238 9.5238 9.7273 9.7273 10.1429 10.1429 k = 0.5750 0.0722 0.3266 ( 2695 PWs) bands (ev): -21.5075 -21.5075 -21.5031 -21.5031 -6.6069 -6.6069 -6.3909 -6.3909 -5.8190 -5.8190 -5.6234 -5.6234 -5.3386 -5.3386 -5.3010 -5.3010 -3.5622 -3.5622 3.6777 3.6777 4.2165 4.2165 4.5477 4.5477 7.9283 7.9283 9.5082 9.5082 9.7699 9.7699 10.1786 10.1786 k = 0.5800 0.0577 0.3348 ( 2692 PWs) bands (ev): -21.5079 -21.5079 -21.5025 -21.5025 -6.6177 -6.6177 -6.3958 -6.3958 -5.8210 -5.8210 -5.6275 -5.6275 -5.3263 -5.3263 -5.2917 -5.2917 -3.5584 -3.5584 3.6739 3.6739 4.2202 4.2202 4.5549 4.5549 7.8744 7.8744 9.4862 9.4862 9.8151 9.8151 10.2171 10.2171 k = 0.5850 0.0433 0.3429 ( 2693 PWs) bands (ev): -21.5084 -21.5084 -21.5020 -21.5020 -6.6280 -6.6280 -6.4007 -6.4007 -5.8228 -5.8228 -5.6310 -5.6310 -5.3145 -5.3145 -5.2831 -5.2831 -3.5546 -3.5546 3.6682 3.6682 4.2253 4.2253 4.5630 4.5630 7.8244 7.8244 9.4591 9.4591 9.8630 9.8630 10.2580 10.2580 k = 0.5900 0.0289 0.3511 ( 2689 PWs) bands (ev): -21.5089 -21.5089 -21.5014 -21.5014 -6.6378 -6.6378 -6.4056 -6.4056 -5.8244 -5.8244 -5.6339 -5.6339 -5.3033 -5.3033 -5.2752 -5.2752 -3.5510 -3.5510 3.6606 3.6606 4.2317 4.2317 4.5720 4.5720 7.7783 7.7783 9.4285 9.4285 9.9133 9.9133 10.3005 10.3005 k = 0.5950 0.0144 0.3593 ( 2687 PWs) bands (ev): -21.5094 -21.5094 -21.5007 -21.5007 -6.6469 -6.6469 -6.4105 -6.4105 -5.8258 -5.8258 -5.6363 -5.6363 -5.2926 -5.2926 -5.2681 -5.2681 -3.5477 -3.5477 3.6512 3.6512 4.2394 4.2394 4.5815 4.5815 7.7363 7.7363 9.3957 9.3957 9.9659 9.9659 10.3436 10.3436 k = 0.6000-0.0000 0.3674 ( 2676 PWs) bands (ev): -21.5101 -21.5101 -21.4999 -21.4999 -6.6552 -6.6552 -6.4152 -6.4152 -5.8270 -5.8270 -5.6382 -5.6382 -5.2826 -5.2826 -5.2616 -5.2616 -3.5445 -3.5445 3.6400 3.6400 4.2484 4.2484 4.5915 4.5915 7.6984 7.6984 9.3617 9.3617 10.0206 10.0206 10.3865 10.3865 k = 0.6050-0.0144 0.3756 ( 2679 PWs) bands (ev): -21.5108 -21.5108 -21.4992 -21.4992 -6.6628 -6.6628 -6.4199 -6.4199 -5.8281 -5.8281 -5.6396 -5.6396 -5.2734 -5.2734 -5.2559 -5.2559 -3.5418 -3.5418 3.6274 3.6274 4.2584 4.2584 4.6018 4.6018 7.6648 7.6648 9.3278 9.3278 10.0771 10.0771 10.4110 10.4110 k = 0.6100-0.0289 0.3838 ( 2675 PWs) bands (ev): -21.5115 -21.5115 -21.4983 -21.4983 -6.6693 -6.6693 -6.4244 -6.4244 -5.8289 -5.8289 -5.6407 -5.6407 -5.2652 -5.2652 -5.2507 -5.2507 -3.5395 -3.5395 3.6135 3.6135 4.2692 4.2692 4.6122 4.6122 7.6354 7.6354 9.2948 9.2948 10.1351 10.1351 10.3778 10.3778 k = 0.6150-0.0433 0.3919 ( 2683 PWs) bands (ev): -21.5124 -21.5124 -21.4974 -21.4974 -6.6749 -6.6749 -6.4288 -6.4288 -5.8295 -5.8295 -5.6414 -5.6414 -5.2583 -5.2583 -5.2457 -5.2457 -3.5377 -3.5377 3.5985 3.5985 4.2805 4.2805 4.6226 4.6226 7.6103 7.6103 9.2635 9.2635 10.1936 10.1936 10.3449 10.3449 k = 0.6200-0.0577 0.4001 ( 2684 PWs) bands (ev): -21.5133 -21.5133 -21.4965 -21.4965 -6.6794 -6.6794 -6.4329 -6.4329 -5.8299 -5.8299 -5.6417 -5.6417 -5.2534 -5.2534 -5.2403 -5.2403 -3.5364 -3.5364 3.5827 3.5827 4.2920 4.2920 4.6327 4.6327 7.5895 7.5895 9.2346 9.2346 10.2480 10.2480 10.3170 10.3170 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.6167-0.0674 0.4219 ( 2690 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6829 -6.6829 -6.4369 -6.4369 -5.8298 -5.8298 -5.6421 -5.6421 -5.2505 -5.2505 -5.2342 -5.2342 -3.5357 -3.5357 3.5673 3.5673 4.3019 4.3019 4.6428 4.6428 7.5730 7.5730 9.2106 9.2106 10.2471 10.2471 10.3332 10.3332 k = 0.6083-0.0625 0.4355 ( 2682 PWs) bands (ev): -21.5140 -21.5140 -21.4957 -21.4957 -6.6832 -6.6832 -6.4369 -6.4369 -5.8292 -5.8292 -5.6430 -5.6430 -5.2503 -5.2503 -5.2340 -5.2340 -3.5354 -3.5354 3.5703 3.5703 4.2976 4.2976 4.6442 4.6442 7.5726 7.5726 9.2159 9.2159 10.2166 10.2166 10.3331 10.3331 k = 0.6000-0.0577 0.4491 ( 2682 PWs) bands (ev): -21.5138 -21.5138 -21.4959 -21.4959 -6.6838 -6.6838 -6.4368 -6.4368 -5.8282 -5.8282 -5.6444 -5.6444 -5.2500 -5.2500 -5.2337 -5.2337 -3.5349 -3.5349 3.5752 3.5752 4.2906 4.2906 4.6463 4.6463 7.5720 7.5720 9.2246 9.2246 10.1742 10.1742 10.3332 10.3332 k = 0.5917-0.0529 0.4627 ( 2684 PWs) bands (ev): -21.5135 -21.5135 -21.4962 -21.4962 -6.6846 -6.6846 -6.4367 -6.4367 -5.8269 -5.8269 -5.6463 -5.6463 -5.2496 -5.2496 -5.2333 -5.2333 -3.5344 -3.5344 3.5820 3.5820 4.2812 4.2812 4.6490 4.6490 7.5711 7.5711 9.2369 9.2369 10.1252 10.1252 10.3335 10.3335 k = 0.5833-0.0481 0.4763 ( 2674 PWs) bands (ev): -21.5131 -21.5131 -21.4965 -21.4965 -6.6856 -6.6856 -6.4366 -6.4366 -5.8253 -5.8253 -5.6487 -5.6487 -5.2490 -5.2490 -5.2328 -5.2328 -3.5336 -3.5336 3.5904 3.5904 4.2698 4.2698 4.6521 4.6521 7.5699 7.5699 9.2526 9.2526 10.0728 10.0728 10.3341 10.3341 k = 0.5750-0.0433 0.4899 ( 2678 PWs) bands (ev): -21.5126 -21.5126 -21.4970 -21.4970 -6.6867 -6.6867 -6.4365 -6.4365 -5.8236 -5.8236 -5.6514 -5.6514 -5.2484 -5.2484 -5.2323 -5.2323 -3.5328 -3.5328 3.6003 3.6003 4.2569 4.2569 4.6554 4.6554 7.5685 7.5685 9.2717 9.2717 10.0188 10.0188 10.3352 10.3352 k = 0.5667-0.0385 0.5035 ( 2680 PWs) bands (ev): -21.5121 -21.5121 -21.4976 -21.4976 -6.6880 -6.6880 -6.4363 -6.4363 -5.8216 -5.8216 -5.6543 -5.6543 -5.2476 -5.2476 -5.2319 -5.2319 -3.5318 -3.5318 3.6113 3.6113 4.2427 4.2427 4.6588 4.6588 7.5668 7.5668 9.2940 9.2940 9.9643 9.9643 10.3368 10.3368 k = 0.5583-0.0337 0.5171 ( 2686 PWs) bands (ev): -21.5114 -21.5114 -21.4982 -21.4982 -6.6893 -6.6893 -6.4361 -6.4361 -5.8197 -5.8197 -5.6572 -5.6572 -5.2468 -5.2468 -5.2316 -5.2316 -3.5308 -3.5308 3.6231 3.6231 4.2280 4.2280 4.6620 4.6620 7.5649 7.5649 9.3195 9.3195 9.9101 9.9101 10.3391 10.3391 k = 0.5500-0.0289 0.5307 ( 2685 PWs) bands (ev): -21.5107 -21.5107 -21.4989 -21.4989 -6.6907 -6.6907 -6.4359 -6.4359 -5.8177 -5.8177 -5.6601 -5.6601 -5.2458 -5.2458 -5.2313 -5.2313 -3.5298 -3.5298 3.6354 3.6354 4.2132 4.2132 4.6650 4.6650 7.5628 7.5628 9.3480 9.3480 9.8568 9.8568 10.3421 10.3421 k = 0.5417-0.0241 0.5443 ( 2688 PWs) bands (ev): -21.5099 -21.5099 -21.4997 -21.4997 -6.6920 -6.6920 -6.4357 -6.4357 -5.8160 -5.8160 -5.6629 -5.6629 -5.2448 -5.2448 -5.2312 -5.2312 -3.5289 -3.5289 3.6475 3.6475 4.1989 4.1989 4.6676 4.6676 7.5606 7.5606 9.3791 9.3791 9.8047 9.8047 10.3458 10.3458 k = 0.5333-0.0192 0.5579 ( 2692 PWs) bands (ev): -21.5090 -21.5090 -21.5006 -21.5006 -6.6932 -6.6932 -6.4354 -6.4354 -5.8144 -5.8144 -5.6653 -5.6653 -5.2436 -5.2436 -5.2313 -5.2313 -3.5279 -3.5279 3.6588 3.6588 4.1858 4.1858 4.6698 4.6698 7.5585 7.5585 9.4125 9.4125 9.7544 9.7544 10.3500 10.3500 k = 0.5250-0.0144 0.5715 ( 2690 PWs) bands (ev): -21.5081 -21.5081 -21.5015 -21.5015 -6.6942 -6.6942 -6.4352 -6.4352 -5.8132 -5.8132 -5.6673 -5.6673 -5.2424 -5.2424 -5.2317 -5.2317 -3.5271 -3.5271 3.6688 3.6688 4.1746 4.1746 4.6715 4.6715 7.5565 7.5565 9.4477 9.4477 9.7064 9.7064 10.3543 10.3543 k = 0.5167-0.0096 0.5852 ( 2698 PWs) bands (ev): -21.5070 -21.5070 -21.5026 -21.5026 -6.6951 -6.6951 -6.4351 -6.4351 -5.8123 -5.8123 -5.6688 -5.6688 -5.2413 -5.2413 -5.2322 -5.2322 -3.5265 -3.5265 3.6767 3.6767 4.1659 4.1659 4.6728 4.6728 7.5549 7.5549 9.4838 9.4838 9.6614 9.6614 10.3584 10.3584 k = 0.5083-0.0048 0.5988 ( 2716 PWs) bands (ev): -21.5060 -21.5060 -21.5037 -21.5037 -6.6957 -6.6957 -6.4350 -6.4350 -5.8118 -5.8118 -5.6697 -5.6697 -5.2403 -5.2403 -5.2328 -5.2328 -3.5261 -3.5261 3.6818 3.6818 4.1603 4.1603 4.6735 4.6735 7.5538 7.5538 9.5181 9.5181 9.6219 9.6219 10.3614 10.3614 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6959 -6.6959 -6.4350 -6.4350 -5.8116 -5.8116 -5.6701 -5.6701 -5.2398 -5.2398 -5.2331 -5.2331 -3.5259 -3.5259 3.6836 3.6836 4.1584 4.1584 4.6737 4.6737 7.5534 7.5534 9.5374 9.5374 9.6010 9.6010 10.3627 10.3627 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6959 -6.6959 -6.4350 -6.4350 -5.8116 -5.8116 -5.6701 -5.6701 -5.2398 -5.2398 -5.2331 -5.2331 -3.5259 -3.5259 3.6836 3.6836 4.1584 4.1584 4.6737 4.6737 7.5534 7.5534 9.5374 9.5374 9.6010 9.6010 10.3627 10.3627 k = 0.5000 0.0100 0.5983 ( 2710 PWs) bands (ev): -21.5048 -21.5048 -21.5048 -21.5048 -6.6953 -6.6953 -6.4347 -6.4347 -5.8116 -5.8116 -5.6698 -5.6698 -5.2404 -5.2404 -5.2334 -5.2334 -3.5262 -3.5262 3.6838 3.6838 4.1586 4.1586 4.6727 4.6727 7.5553 7.5553 9.5388 9.5388 9.6025 9.6025 10.3554 10.3554 k = 0.5000 0.0199 0.5842 ( 2702 PWs) bands (ev): -21.5048 -21.5048 -21.5048 -21.5048 -6.6937 -6.6937 -6.4338 -6.4338 -5.8118 -5.8118 -5.6692 -5.6692 -5.2421 -5.2421 -5.2344 -5.2344 -3.5269 -3.5269 3.6844 3.6844 4.1592 4.1592 4.6699 4.6699 7.5611 7.5611 9.5429 9.5429 9.6073 9.6073 10.3344 10.3344 k = 0.5000 0.0299 0.5701 ( 2702 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6911 -6.6911 -6.4325 -6.4325 -5.8121 -5.8121 -5.6681 -5.6681 -5.2449 -5.2449 -5.2360 -5.2360 -3.5280 -3.5280 3.6853 3.6853 4.1602 4.1602 4.6651 4.6651 7.5708 7.5708 9.5491 9.5491 9.6158 9.6158 10.3021 10.3021 k = 0.5000 0.0398 0.5561 ( 2702 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6876 -6.6876 -6.4306 -6.4306 -5.8126 -5.8126 -5.6667 -5.6667 -5.2488 -5.2488 -5.2384 -5.2384 -3.5296 -3.5296 3.6865 3.6865 4.1616 4.1616 4.6587 4.6587 7.5844 7.5844 9.5565 9.5565 9.6285 9.6285 10.2612 10.2612 k = 0.5000 0.0498 0.5420 ( 2692 PWs) bands (ev): -21.5049 -21.5049 -21.5048 -21.5048 -6.6830 -6.6830 -6.4282 -6.4282 -5.8130 -5.8130 -5.6648 -5.6648 -5.2537 -5.2537 -5.2416 -5.2416 -3.5316 -3.5316 3.6878 3.6878 4.1634 4.1634 4.6508 4.6508 7.6018 7.6018 9.5642 9.5642 9.6458 9.6458 10.2146 10.2146 k = 0.5000 0.0597 0.5279 ( 2694 PWs) bands (ev): -21.5049 -21.5049 -21.5049 -21.5049 -6.6774 -6.6774 -6.4253 -6.4253 -5.8135 -5.8135 -5.6625 -5.6625 -5.2595 -5.2595 -5.2455 -5.2455 -3.5340 -3.5340 3.6893 3.6893 4.1656 4.1656 4.6415 4.6415 7.6233 7.6233 9.5718 9.5718 9.6677 9.6677 10.1643 10.1643 k = 0.5000 0.0697 0.5138 ( 2696 PWs) bands (ev): -21.5050 -21.5050 -21.5049 -21.5049 -6.6710 -6.6710 -6.4221 -6.4221 -5.8141 -5.8141 -5.6598 -5.6598 -5.2663 -5.2663 -5.2502 -5.2502 -3.5368 -3.5368 3.6907 3.6907 4.1682 4.1682 4.6311 4.6311 7.6487 7.6487 9.5788 9.5788 9.6939 9.6939 10.1120 10.1120 k = 0.5000 0.0796 0.4998 ( 2692 PWs) bands (ev): -21.5050 -21.5050 -21.5050 -21.5050 -6.6637 -6.6637 -6.4184 -6.4184 -5.8146 -5.8146 -5.6566 -5.6566 -5.2740 -5.2740 -5.2557 -5.2557 -3.5398 -3.5398 3.6921 3.6921 4.1712 4.1712 4.6200 4.6200 7.6781 7.6781 9.5852 9.5852 9.7237 9.7237 10.0590 10.0590 k = 0.5000 0.0896 0.4857 ( 2694 PWs) bands (ev): -21.5051 -21.5051 -21.5050 -21.5050 -6.6557 -6.6557 -6.4144 -6.4144 -5.8150 -5.8150 -5.6531 -5.6531 -5.2826 -5.2826 -5.2618 -5.2618 -3.5431 -3.5431 3.6932 3.6932 4.1746 4.1746 4.6084 4.6084 7.7114 7.7114 9.5906 9.5906 9.7564 9.7564 10.0063 10.0063 k = 0.5000 0.0995 0.4716 ( 2692 PWs) bands (ev): -21.5051 -21.5051 -21.5051 -21.5051 -6.6469 -6.6469 -6.4100 -6.4100 -5.8152 -5.8152 -5.6491 -5.6491 -5.2920 -5.2920 -5.2687 -5.2687 -3.5467 -3.5467 3.6939 3.6939 4.1783 4.1783 4.5967 4.5967 7.7487 7.7487 9.5948 9.5948 9.7909 9.7909 9.9546 9.9546 k = 0.5000 0.1095 0.4575 ( 2694 PWs) bands (ev): -21.5052 -21.5052 -21.5051 -21.5051 -6.6375 -6.6375 -6.4055 -6.4055 -5.8153 -5.8153 -5.6448 -5.6448 -5.3022 -5.3022 -5.2762 -5.2762 -3.5504 -3.5504 3.6941 3.6941 4.1823 4.1823 4.5851 4.5851 7.7900 7.7900 9.5975 9.5975 9.8261 9.8261 9.9048 9.9048 k = 0.5000 0.1195 0.4434 ( 2694 PWs) bands (ev): -21.5052 -21.5052 -21.5052 -21.5052 -6.6275 -6.6275 -6.4008 -6.4008 -5.8152 -5.8152 -5.6400 -5.6400 -5.3132 -5.3132 -5.2844 -5.2844 -3.5543 -3.5543 3.6939 3.6939 4.1864 4.1864 4.5741 4.5741 7.8353 7.8353 9.5981 9.5981 9.8473 9.8473 9.8710 9.8710 k = 0.5000 0.1294 0.4294 ( 2692 PWs) bands (ev): -21.5053 -21.5053 -21.5052 -21.5052 -6.6170 -6.6170 -6.3959 -6.3959 -5.8148 -5.8148 -5.6348 -5.6348 -5.3249 -5.3249 -5.2931 -5.2931 -3.5582 -3.5582 3.6930 3.6930 4.1905 4.1905 4.5638 4.5638 7.8844 7.8844 9.5962 9.5962 9.8067 9.8067 9.9001 9.9001 k = 0.5000 0.1394 0.4153 ( 2688 PWs) bands (ev): -21.5053 -21.5053 -21.5053 -21.5053 -6.6062 -6.6062 -6.3910 -6.3910 -5.8140 -5.8140 -5.6292 -5.6292 -5.3372 -5.3372 -5.3024 -5.3024 -3.5621 -3.5621 3.6914 3.6914 4.1946 4.1946 4.5547 4.5547 7.9374 7.9374 9.5913 9.5913 9.7631 9.7631 9.9319 9.9319 k = 0.5000 0.1493 0.4012 ( 2690 PWs) bands (ev): -21.5054 -21.5054 -21.5053 -21.5053 -6.5951 -6.5951 -6.3862 -6.3862 -5.8129 -5.8129 -5.6232 -5.6232 -5.3501 -5.3501 -5.3122 -5.3122 -3.5661 -3.5661 3.6892 3.6892 4.1984 4.1984 4.5469 4.5469 7.9941 7.9941 9.5832 9.5832 9.7218 9.7218 9.9597 9.9597 k = 0.5000 0.1593 0.3871 ( 2690 PWs) bands (ev): -21.5054 -21.5054 -21.5054 -21.5054 -6.5839 -6.5839 -6.3815 -6.3815 -5.8114 -5.8114 -5.6167 -5.6167 -5.3635 -5.3635 -5.3225 -5.3225 -3.5699 -3.5699 3.6864 3.6864 4.2018 4.2018 4.5406 4.5406 8.0545 8.0545 9.5715 9.5715 9.6833 9.6833 9.9810 9.9810 k = 0.5000 0.1692 0.3731 ( 2690 PWs) bands (ev): -21.5055 -21.5055 -21.5054 -21.5054 -6.5726 -6.5726 -6.3769 -6.3769 -5.8094 -5.8094 -5.6099 -5.6099 -5.3771 -5.3771 -5.3332 -5.3332 -3.5737 -3.5737 3.6831 3.6831 4.2048 4.2048 4.5359 4.5359 8.1184 8.1184 9.5563 9.5563 9.6477 9.6477 9.9931 9.9931 k = 0.5000 0.1792 0.3590 ( 2692 PWs) bands (ev): -21.5056 -21.5056 -21.5055 -21.5055 -6.5614 -6.5614 -6.3725 -6.3725 -5.8071 -5.8071 -5.6026 -5.6026 -5.3910 -5.3910 -5.3443 -5.3443 -3.5773 -3.5773 3.6793 3.6793 4.2072 4.2072 4.5328 4.5328 8.1857 8.1857 9.5378 9.5378 9.6152 9.6152 9.9936 9.9936 k = 0.5000 0.1891 0.3449 ( 2694 PWs) bands (ev): -21.5056 -21.5056 -21.5056 -21.5056 -6.5505 -6.5505 -6.3685 -6.3685 -5.8042 -5.8042 -5.5949 -5.5949 -5.4050 -5.4050 -5.3556 -5.3556 -3.5807 -3.5807 3.6752 3.6752 4.2089 4.2089 4.5313 4.5313 8.2561 8.2561 9.5167 9.5167 9.5857 9.5857 9.9801 9.9801 k = 0.5000 0.1991 0.3308 ( 2694 PWs) bands (ev): -21.5057 -21.5057 -21.5056 -21.5056 -6.5400 -6.5400 -6.3648 -6.3648 -5.8010 -5.8010 -5.5869 -5.5869 -5.4188 -5.4188 -5.3671 -5.3671 -3.5839 -3.5839 3.6709 3.6709 4.2102 4.2102 4.5311 4.5311 8.3294 8.3294 9.4941 9.4941 9.5588 9.5588 9.9517 9.9517 k = 0.5000 0.2090 0.3167 ( 2694 PWs) bands (ev): -21.5057 -21.5057 -21.5057 -21.5057 -6.5300 -6.5300 -6.3615 -6.3615 -5.7975 -5.7975 -5.5785 -5.5785 -5.4322 -5.4322 -5.3787 -5.3787 -3.5868 -3.5868 3.6664 3.6664 4.2109 4.2109 4.5321 4.5321 8.4053 8.4053 9.4710 9.4710 9.5345 9.5345 9.9087 9.9087 k = 0.5000 0.2190 0.3027 ( 2694 PWs) bands (ev): -21.5058 -21.5058 -21.5057 -21.5057 -6.5207 -6.5207 -6.3586 -6.3586 -5.7936 -5.7936 -5.5698 -5.5698 -5.4452 -5.4452 -5.3904 -5.3904 -3.5894 -3.5894 3.6621 3.6621 4.2111 4.2111 4.5340 4.5340 8.4832 8.4832 9.4483 9.4483 9.5126 9.5126 9.8529 9.8529 k = 0.5000 0.2289 0.2886 ( 2696 PWs) bands (ev): -21.5058 -21.5058 -21.5057 -21.5057 -6.5123 -6.5123 -6.3561 -6.3561 -5.7897 -5.7897 -5.5609 -5.5609 -5.4573 -5.4573 -5.4020 -5.4020 -3.5918 -3.5918 3.6580 3.6580 4.2111 4.2111 4.5364 4.5364 8.5626 8.5626 9.4269 9.4269 9.4931 9.4931 9.7873 9.7873 k = 0.5000 0.2389 0.2745 ( 2694 PWs) bands (ev): -21.5058 -21.5058 -21.5058 -21.5058 -6.5048 -6.5048 -6.3541 -6.3541 -5.7858 -5.7858 -5.5520 -5.5520 -5.4683 -5.4683 -5.4132 -5.4132 -3.5938 -3.5938 3.6543 3.6543 4.2108 4.2108 4.5391 4.5391 8.6423 8.6423 9.4073 9.4073 9.4764 9.4764 9.7151 9.7151 k = 0.5000 0.2489 0.2604 ( 2698 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4984 -6.4984 -6.3525 -6.3525 -5.7822 -5.7822 -5.5432 -5.5432 -5.4779 -5.4779 -5.4240 -5.4240 -3.5955 -3.5955 3.6511 3.6511 4.2105 4.2105 4.5417 4.5417 8.7209 8.7209 9.3902 9.3902 9.4625 9.4625 9.6402 9.6402 k = 0.5000 0.2588 0.2464 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4933 -6.4933 -6.3512 -6.3512 -5.7790 -5.7790 -5.5349 -5.5349 -5.4858 -5.4858 -5.4339 -5.4339 -3.5968 -3.5968 3.6484 3.6484 4.2101 4.2101 4.5440 4.5440 8.7955 8.7955 9.3759 9.3759 9.4514 9.4514 9.5674 9.5674 k = 0.5000 0.2688 0.2323 ( 2694 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4895 -6.4895 -6.3504 -6.3504 -5.7766 -5.7766 -5.5277 -5.5277 -5.4917 -5.4917 -5.4422 -5.4422 -3.5977 -3.5977 3.6465 3.6465 4.2098 4.2098 4.5458 4.5458 8.8612 8.8612 9.3644 9.3644 9.4431 9.4431 9.5034 9.5034 k = 0.5000 0.2787 0.2182 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4873 -6.4873 -6.3499 -6.3499 -5.7750 -5.7750 -5.5225 -5.5225 -5.4953 -5.4953 -5.4481 -5.4481 -3.5983 -3.5983 3.6453 3.6453 4.2095 4.2095 4.5470 4.5470 8.9092 8.9092 9.3560 9.3560 9.4363 9.4363 9.4593 9.4593 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4865 -6.4865 -6.3498 -6.3498 -5.7745 -5.7745 -5.5206 -5.5206 -5.4965 -5.4965 -5.4502 -5.4502 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9274 8.9274 9.3525 9.3525 9.4306 9.4306 9.4465 9.4465 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4865 -6.4865 -6.3498 -6.3498 -5.7745 -5.7745 -5.5206 -5.5206 -5.4965 -5.4965 -5.4502 -5.4502 -3.5985 -3.5985 3.6449 3.6449 4.2095 4.2095 4.5474 4.5474 8.9274 8.9274 9.3525 9.3525 9.4306 9.4306 9.4465 9.4465 k = 0.4950 0.2858 0.2205 ( 2692 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4873 -6.4873 -6.3499 -6.3499 -5.7750 -5.7750 -5.5225 -5.5225 -5.4953 -5.4953 -5.4480 -5.4480 -3.5983 -3.5983 3.6453 3.6453 4.2095 4.2095 4.5470 4.5470 8.9090 8.9090 9.3561 9.3561 9.4363 9.4363 9.4594 9.4594 k = 0.4900 0.2829 0.2368 ( 2684 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4896 -6.4896 -6.3504 -6.3504 -5.7766 -5.7766 -5.5277 -5.5277 -5.4916 -5.4916 -5.4421 -5.4421 -3.5977 -3.5977 3.6465 3.6465 4.2098 4.2098 4.5458 4.5458 8.8607 8.8607 9.3645 9.3645 9.4432 9.4432 9.5039 9.5039 k = 0.4850 0.2800 0.2531 ( 2696 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4934 -6.4934 -6.3513 -6.3513 -5.7791 -5.7791 -5.5350 -5.5350 -5.4857 -5.4857 -5.4338 -5.4338 -3.5968 -3.5968 3.6485 3.6485 4.2101 4.2101 4.5440 4.5440 8.7946 8.7946 9.3761 9.3761 9.4516 9.4516 9.5683 9.5683 k = 0.4800 0.2771 0.2694 ( 2696 PWs) bands (ev): -21.5059 -21.5059 -21.5058 -21.5058 -6.4985 -6.4985 -6.3525 -6.3525 -5.7823 -5.7823 -5.5433 -5.5433 -5.4778 -5.4778 -5.4238 -5.4238 -3.5954 -3.5954 3.6511 3.6511 4.2105 4.2105 4.5416 4.5416 8.7195 8.7195 9.3906 9.3906 9.4627 9.4627 9.6416 9.6416 k = 0.4750 0.2742 0.2858 ( 2699 PWs) bands (ev): -21.5059 -21.5059 -21.5057 -21.5057 -6.5049 -6.5049 -6.3541 -6.3541 -5.7860 -5.7860 -5.5521 -5.5521 -5.4681 -5.4681 -5.4130 -5.4130 -3.5937 -3.5937 3.6544 3.6544 4.2109 4.2109 4.5390 4.5390 8.6404 8.6404 9.4079 9.4079 9.4768 9.4768 9.7170 9.7170 k = 0.4700 0.2714 0.3021 ( 2703 PWs) bands (ev): -21.5059 -21.5059 -21.5056 -21.5056 -6.5125 -6.5125 -6.3562 -6.3562 -5.7899 -5.7899 -5.5610 -5.5610 -5.4571 -5.4571 -5.4016 -5.4016 -3.5917 -3.5917 3.6581 3.6581 4.2112 4.2112 4.5363 4.5363 8.5602 8.5602 9.4275 9.4275 9.4937 9.4937 9.7899 9.7899 k = 0.4650 0.2685 0.3184 ( 2701 PWs) bands (ev): -21.5060 -21.5060 -21.5055 -21.5055 -6.5210 -6.5210 -6.3586 -6.3586 -5.7939 -5.7939 -5.5698 -5.5698 -5.4451 -5.4451 -5.3899 -5.3899 -3.5894 -3.5894 3.6621 3.6621 4.2115 4.2115 4.5338 4.5338 8.4803 8.4803 9.4488 9.4488 9.5133 9.5133 9.8573 9.8573 k = 0.4600 0.2656 0.3348 ( 2699 PWs) bands (ev): -21.5061 -21.5061 -21.5053 -21.5053 -6.5304 -6.5304 -6.3615 -6.3615 -5.7979 -5.7979 -5.5782 -5.5782 -5.4323 -5.4323 -5.3781 -5.3781 -3.5867 -3.5867 3.6662 3.6662 4.2116 4.2116 4.5317 4.5317 8.4018 8.4018 9.4707 9.4707 9.5355 9.5355 9.9168 9.9168 k = 0.4550 0.2627 0.3511 ( 2696 PWs) bands (ev): -21.5062 -21.5062 -21.5051 -21.5051 -6.5405 -6.5405 -6.3648 -6.3648 -5.8017 -5.8017 -5.5863 -5.5863 -5.4189 -5.4189 -5.3663 -5.3663 -3.5837 -3.5837 3.6702 3.6702 4.2116 4.2116 4.5305 4.5305 8.3253 8.3253 9.4919 9.4919 9.5601 9.5601 9.9675 9.9675 k = 0.4500 0.2598 0.3674 ( 2696 PWs) bands (ev): -21.5063 -21.5063 -21.5049 -21.5049 -6.5511 -6.5511 -6.3685 -6.3685 -5.8052 -5.8052 -5.5939 -5.5939 -5.4053 -5.4053 -5.3547 -5.3547 -3.5806 -3.5806 3.6739 3.6739 4.2115 4.2115 4.5302 4.5302 8.2513 8.2513 9.5105 9.5105 9.5875 9.5875 10.0098 10.0098 k = 0.4450 0.2569 0.3838 ( 2693 PWs) bands (ev): -21.5064 -21.5064 -21.5046 -21.5046 -6.5621 -6.5621 -6.3725 -6.3725 -5.8085 -5.8085 -5.6010 -5.6010 -5.3916 -5.3916 -5.3432 -5.3432 -3.5771 -3.5771 3.6770 3.6770 4.2115 4.2115 4.5312 4.5312 8.1802 8.1802 9.5245 9.5245 9.6177 9.6177 10.0457 10.0457 k = 0.4400 0.2540 0.4001 ( 2693 PWs) bands (ev): -21.5067 -21.5067 -21.5043 -21.5043 -6.5733 -6.5733 -6.3768 -6.3768 -5.8115 -5.8115 -5.6075 -5.6075 -5.3780 -5.3780 -5.3320 -5.3320 -3.5736 -3.5736 3.6792 3.6792 4.2118 4.2118 4.5333 4.5333 8.1121 8.1121 9.5321 9.5321 9.6511 9.6511 10.0781 10.0781 k = 0.4350 0.2511 0.4164 ( 2691 PWs) bands (ev): -21.5069 -21.5069 -21.5039 -21.5039 -6.5846 -6.5846 -6.3813 -6.3813 -5.8143 -5.8143 -5.6134 -5.6134 -5.3645 -5.3645 -5.3212 -5.3212 -3.5698 -3.5698 3.6802 3.6802 4.2125 4.2125 4.5369 4.5369 8.0473 8.0473 9.5319 9.5319 9.6877 9.6877 10.1098 10.1098 k = 0.4300 0.2483 0.4327 ( 2689 PWs) bands (ev): -21.5072 -21.5072 -21.5035 -21.5035 -6.5958 -6.5958 -6.3860 -6.3860 -5.8167 -5.8167 -5.6187 -5.6187 -5.3514 -5.3514 -5.3108 -5.3108 -3.5660 -3.5660 3.6798 3.6798 4.2140 4.2140 4.5417 4.5417 7.9860 7.9860 9.5238 9.5238 9.7273 9.7273 10.1429 10.1429 k = 0.4250 0.2454 0.4491 ( 2695 PWs) bands (ev): -21.5075 -21.5075 -21.5031 -21.5031 -6.6069 -6.6069 -6.3909 -6.3909 -5.8190 -5.8190 -5.6234 -5.6234 -5.3386 -5.3386 -5.3010 -5.3010 -3.5622 -3.5622 3.6777 3.6777 4.2165 4.2165 4.5477 4.5477 7.9283 7.9283 9.5082 9.5082 9.7699 9.7699 10.1786 10.1786 k = 0.4200 0.2425 0.4654 ( 2692 PWs) bands (ev): -21.5079 -21.5079 -21.5025 -21.5025 -6.6177 -6.6177 -6.3958 -6.3958 -5.8210 -5.8210 -5.6275 -5.6275 -5.3263 -5.3263 -5.2917 -5.2917 -3.5584 -3.5584 3.6739 3.6739 4.2202 4.2202 4.5549 4.5549 7.8744 7.8744 9.4862 9.4862 9.8151 9.8151 10.2171 10.2171 k = 0.4150 0.2396 0.4817 ( 2693 PWs) bands (ev): -21.5084 -21.5084 -21.5020 -21.5020 -6.6280 -6.6280 -6.4007 -6.4007 -5.8228 -5.8228 -5.6310 -5.6310 -5.3145 -5.3145 -5.2831 -5.2831 -3.5546 -3.5546 3.6682 3.6682 4.2253 4.2253 4.5630 4.5630 7.8244 7.8244 9.4591 9.4591 9.8630 9.8630 10.2580 10.2580 k = 0.4100 0.2367 0.4981 ( 2689 PWs) bands (ev): -21.5089 -21.5089 -21.5014 -21.5014 -6.6378 -6.6378 -6.4056 -6.4056 -5.8244 -5.8244 -5.6339 -5.6339 -5.3033 -5.3033 -5.2752 -5.2752 -3.5510 -3.5510 3.6606 3.6606 4.2317 4.2317 4.5720 4.5720 7.7783 7.7783 9.4285 9.4285 9.9133 9.9133 10.3005 10.3005 k = 0.4050 0.2338 0.5144 ( 2687 PWs) bands (ev): -21.5094 -21.5094 -21.5007 -21.5007 -6.6469 -6.6469 -6.4105 -6.4105 -5.8258 -5.8258 -5.6363 -5.6363 -5.2926 -5.2926 -5.2681 -5.2681 -3.5477 -3.5477 3.6512 3.6512 4.2394 4.2394 4.5815 4.5815 7.7363 7.7363 9.3957 9.3957 9.9659 9.9659 10.3436 10.3436 k = 0.4000 0.2309 0.5307 ( 2676 PWs) bands (ev): -21.5101 -21.5101 -21.4999 -21.4999 -6.6552 -6.6552 -6.4152 -6.4152 -5.8270 -5.8270 -5.6382 -5.6382 -5.2826 -5.2826 -5.2616 -5.2616 -3.5445 -3.5445 3.6400 3.6400 4.2484 4.2484 4.5915 4.5915 7.6984 7.6984 9.3617 9.3617 10.0206 10.0206 10.3865 10.3865 k = 0.3950 0.2281 0.5471 ( 2679 PWs) bands (ev): -21.5108 -21.5108 -21.4992 -21.4992 -6.6628 -6.6628 -6.4199 -6.4199 -5.8281 -5.8281 -5.6396 -5.6396 -5.2734 -5.2734 -5.2559 -5.2559 -3.5418 -3.5418 3.6274 3.6274 4.2584 4.2584 4.6018 4.6018 7.6648 7.6648 9.3278 9.3278 10.0771 10.0771 10.4110 10.4110 k = 0.3900 0.2252 0.5634 ( 2675 PWs) bands (ev): -21.5115 -21.5115 -21.4983 -21.4983 -6.6693 -6.6693 -6.4244 -6.4244 -5.8289 -5.8289 -5.6407 -5.6407 -5.2652 -5.2652 -5.2507 -5.2507 -3.5395 -3.5395 3.6135 3.6135 4.2692 4.2692 4.6122 4.6122 7.6354 7.6354 9.2948 9.2948 10.1351 10.1351 10.3778 10.3778 k = 0.3850 0.2223 0.5797 ( 2683 PWs) bands (ev): -21.5124 -21.5124 -21.4974 -21.4974 -6.6749 -6.6749 -6.4288 -6.4288 -5.8295 -5.8295 -5.6414 -5.6414 -5.2583 -5.2583 -5.2457 -5.2457 -3.5377 -3.5377 3.5985 3.5985 4.2805 4.2805 4.6226 4.6226 7.6103 7.6103 9.2635 9.2635 10.1936 10.1936 10.3449 10.3449 k = 0.3800 0.2194 0.5960 ( 2684 PWs) bands (ev): -21.5133 -21.5133 -21.4965 -21.4965 -6.6794 -6.6794 -6.4329 -6.4329 -5.8299 -5.8299 -5.6417 -5.6417 -5.2534 -5.2534 -5.2403 -5.2403 -3.5364 -3.5364 3.5827 3.5827 4.2920 4.2920 4.6327 4.6327 7.5895 7.5895 9.2346 9.2346 10.2480 10.2480 10.3170 10.3170 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -21.5142 -21.5142 -21.4955 -21.4955 -6.6827 -6.6827 -6.4369 -6.4369 -5.8300 -5.8300 -5.6418 -5.6418 -5.2506 -5.2506 -5.2342 -5.2342 -3.5357 -3.5357 3.5663 3.5663 4.3034 4.3034 4.6424 4.6424 7.5731 7.5731 9.2088 9.2088 10.2586 10.2586 10.3332 10.3332 k = 0.6167-0.0866 0.4082 ( 2690 PWs) bands (ev): -21.5158 -21.5158 -21.4938 -21.4938 -6.6871 -6.6871 -6.4434 -6.4434 -5.8299 -5.8299 -5.6416 -5.6416 -5.2480 -5.2480 -5.2236 -5.2236 -3.5355 -3.5355 3.5383 3.5383 4.3222 4.3222 4.6581 4.6581 7.5504 7.5504 9.1688 9.1688 10.2228 10.2228 10.4158 10.4158 k = 0.6083-0.1010 0.4082 ( 2680 PWs) bands (ev): -21.5173 -21.5173 -21.4923 -21.4923 -6.6908 -6.6908 -6.4497 -6.4497 -5.8297 -5.8297 -5.6411 -5.6411 -5.2461 -5.2461 -5.2130 -5.2130 -3.5356 -3.5356 3.5102 3.5102 4.3407 4.3407 4.6738 4.6738 7.5296 7.5296 9.1294 9.1294 10.1893 10.1893 10.5004 10.5004 k = 0.6000-0.1155 0.4082 ( 2684 PWs) bands (ev): -21.5187 -21.5187 -21.4908 -21.4908 -6.6941 -6.6941 -6.4560 -6.4560 -5.8295 -5.8295 -5.6405 -5.6405 -5.2444 -5.2444 -5.2028 -5.2028 -3.5360 -3.5360 3.4824 3.4824 4.3587 4.3587 4.6894 4.6894 7.5107 7.5107 9.0910 9.0910 10.1581 10.1581 10.5866 10.5866 k = 0.5917-0.1299 0.4082 ( 2676 PWs) bands (ev): -21.5201 -21.5201 -21.4894 -21.4894 -6.6969 -6.6969 -6.4620 -6.4620 -5.8292 -5.8292 -5.6397 -5.6397 -5.2428 -5.2428 -5.1931 -5.1931 -3.5367 -3.5367 3.4554 3.4554 4.3758 4.3758 4.7046 4.7046 7.4936 7.4936 9.0540 9.0540 10.1292 10.1292 10.6740 10.6740 k = 0.5833-0.1443 0.4082 ( 2682 PWs) bands (ev): -21.5213 -21.5213 -21.4882 -21.4882 -6.6993 -6.6993 -6.4678 -6.4678 -5.8289 -5.8289 -5.6388 -5.6388 -5.2414 -5.2414 -5.1841 -5.1841 -3.5376 -3.5376 3.4296 3.4296 4.3918 4.3918 4.7194 4.7194 7.4782 7.4782 9.0190 9.0190 10.1028 10.1028 10.7623 10.7623 k = 0.5750-0.1588 0.4082 ( 2694 PWs) bands (ev): -21.5225 -21.5225 -21.4870 -21.4870 -6.7014 -6.7014 -6.4733 -6.4733 -5.8286 -5.8286 -5.6379 -5.6379 -5.2401 -5.2401 -5.1758 -5.1758 -3.5386 -3.5386 3.4053 3.4053 4.4065 4.4065 4.7336 4.7336 7.4644 7.4644 8.9862 8.9862 10.0787 10.0787 10.8505 10.8505 k = 0.5667-0.1732 0.4082 ( 2694 PWs) bands (ev): -21.5235 -21.5235 -21.4860 -21.4860 -6.7030 -6.7030 -6.4783 -6.4783 -5.8284 -5.8284 -5.6369 -5.6369 -5.2390 -5.2390 -5.1682 -5.1682 -3.5396 -3.5396 3.3828 3.3828 4.4199 4.4199 4.7471 4.7471 7.4522 7.4522 8.9560 8.9560 10.0571 10.0571 10.9379 10.9379 k = 0.5583-0.1876 0.4082 ( 2694 PWs) bands (ev): -21.5244 -21.5244 -21.4851 -21.4851 -6.7044 -6.7044 -6.4830 -6.4830 -5.8281 -5.8281 -5.6360 -5.6360 -5.2379 -5.2379 -5.1613 -5.1613 -3.5407 -3.5407 3.3624 3.3624 4.4318 4.4318 4.7595 4.7595 7.4414 7.4414 8.9288 8.9288 10.0380 10.0380 11.0232 11.0232 k = 0.5500-0.2021 0.4082 ( 2686 PWs) bands (ev): -21.5251 -21.5251 -21.4843 -21.4843 -6.7054 -6.7054 -6.4871 -6.4871 -5.8279 -5.8279 -5.6350 -5.6350 -5.2370 -5.2370 -5.1553 -5.1553 -3.5418 -3.5418 3.3442 3.3442 4.4421 4.4421 4.7709 4.7709 7.4321 7.4321 8.9047 8.9047 10.0213 10.0213 11.1058 11.1058 k = 0.5417-0.2165 0.4082 ( 2694 PWs) bands (ev): -21.5258 -21.5258 -21.4836 -21.4836 -6.7062 -6.7062 -6.4908 -6.4908 -5.8277 -5.8277 -5.6342 -5.6342 -5.2363 -5.2363 -5.1502 -5.1502 -3.5427 -3.5427 3.3285 3.3285 4.4509 4.4509 4.7808 4.7808 7.4243 7.4243 8.8840 8.8840 10.0072 10.0072 11.1854 11.1854 k = 0.5333-0.2309 0.4082 ( 2702 PWs) bands (ev): -21.5264 -21.5264 -21.4831 -21.4831 -6.7068 -6.7068 -6.4938 -6.4938 -5.8276 -5.8276 -5.6335 -5.6335 -5.2357 -5.2357 -5.1460 -5.1460 -3.5436 -3.5436 3.3155 3.3155 4.4581 4.4581 4.7893 4.7893 7.4179 7.4179 8.8668 8.8668 9.9957 9.9957 11.2600 11.2600 k = 0.5250-0.2454 0.4082 ( 2702 PWs) bands (ev): -21.5268 -21.5268 -21.4826 -21.4826 -6.7072 -6.7072 -6.4962 -6.4962 -5.8275 -5.8275 -5.6329 -5.6329 -5.2352 -5.2352 -5.1426 -5.1426 -3.5442 -3.5442 3.3052 3.3052 4.4637 4.4637 4.7960 4.7960 7.4128 7.4128 8.8533 8.8533 9.9866 9.9866 11.3251 11.3251 k = 0.5167-0.2598 0.4082 ( 2698 PWs) bands (ev): -21.5270 -21.5270 -21.4823 -21.4823 -6.7075 -6.7075 -6.4980 -6.4980 -5.8274 -5.8274 -5.6324 -5.6324 -5.2348 -5.2348 -5.1402 -5.1402 -3.5448 -3.5448 3.2978 3.2978 4.4677 4.4677 4.8009 4.8009 7.4093 7.4093 8.8436 8.8436 9.9802 9.9802 11.3747 11.3747 k = 0.5083-0.2742 0.4082 ( 2698 PWs) bands (ev): -21.5272 -21.5272 -21.4821 -21.4821 -6.7077 -6.7077 -6.4990 -6.4990 -5.8273 -5.8273 -5.6322 -5.6322 -5.2346 -5.2346 -5.1388 -5.1388 -3.5451 -3.5451 3.2933 3.2933 4.4701 4.4701 4.8039 4.8039 7.4071 7.4071 8.8377 8.8377 9.9763 9.9763 11.4025 11.4025 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -21.5273 -21.5273 -21.4821 -21.4821 -6.7078 -6.7078 -6.4994 -6.4994 -5.8273 -5.8273 -5.6321 -5.6321 -5.2346 -5.2346 -5.1383 -5.1383 -3.5452 -3.5452 3.2918 3.2918 4.4709 4.4709 4.8049 4.8049 7.4064 7.4064 8.8357 8.8357 9.9750 9.9750 11.4091 11.4091 Writing output data file Rb2Te.save init_run : 0.25s CPU 0.36s WALL ( 1 calls) electrons : 67.03s CPU 68.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.02s CPU 68.30s 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 : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 276 calls) cegterg : 60.90s CPU 61.88s WALL ( 386 calls) Called by sum_band: Called by *egterg: h_psi : 36.26s CPU 36.97s WALL ( 6407 calls) s_psi : 1.65s CPU 1.65s WALL ( 6407 calls) g_psi : 0.08s CPU 0.08s WALL ( 5745 calls) cdiaghg : 22.98s CPU 23.35s WALL ( 6021 calls) cegterg:over : 1.70s CPU 1.64s WALL ( 5745 calls) cegterg:upda : 1.18s CPU 1.20s WALL ( 5745 calls) cegterg:last : 0.66s CPU 0.67s WALL ( 946 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 6021 calls) cdiaghg:inve : 0.60s CPU 0.62s WALL ( 6021 calls) cdiaghg:para : 1.24s CPU 1.33s WALL ( 12042 calls) Called by h_psi: h_psi:vloc : 32.57s CPU 33.23s WALL ( 6407 calls) h_psi:vnl : 3.65s CPU 3.68s WALL ( 6407 calls) add_vuspsi : 2.06s CPU 2.05s WALL ( 6407 calls) General routines calbec : 1.56s CPU 1.61s WALL ( 6407 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 30.33s CPU 31.07s WALL ( 406112 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.14s WALL ( 552 calls) Parallel routines fft_scatter : 10.60s CPU 10.95s WALL ( 406135 calls) PWSCF : 1m15.17s CPU 1m29.59s WALL This run was terminated on: 21:11: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=