Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:21 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: ./Li2S.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 1229 1229 181 Max 46 46 13 1235 1235 187 Sum 1651 1651 463 44375 44375 6615 bravais-lattice index = 14 lattice parameter (alat) = 7.6272 a.u. unit-cell volume = 313.7534 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.627247 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 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= 368 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0027174 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0027174 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0027174 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0027174 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0027174 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0027174 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0027174 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0027174 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0027174 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0027174 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0027174 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0027174 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0027174 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0027174 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0027174 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0027174 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027174 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0027174 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0027174 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0027174 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0027174 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0027174 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0027174 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0027174 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0027174 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0027174 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0027174 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0027174 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0027174 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0027174 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0027174 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0027174 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0027174 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0027174 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0027174 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0027174 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0027174 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0027174 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0027174 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0027174 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0027174 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0027174 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0027174 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0027174 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0027174 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0027174 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0027174 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0027174 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0027174 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0027174 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0027174 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0027174 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0027174 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0027174 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0027174 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0027174 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0027174 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0027174 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0027174 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0027174 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0027174 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0027174 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0027174 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0027174 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0027174 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0027174 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0027174 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0027174 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0027174 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0027174 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0027174 k( 86) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 87) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027174 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027174 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027174 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027174 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027174 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027174 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027174 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027174 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027174 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027174 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027174 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027174 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027174 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027174 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027174 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027174 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027174 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027174 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027174 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 109) = ( 0.3686441 0.2128368 0.6019932), wk = 0.0027174 k( 110) = ( 0.3622881 0.2091672 0.5916140), wk = 0.0027174 k( 111) = ( 0.3559322 0.2054976 0.5812349), wk = 0.0027174 k( 112) = ( 0.3495763 0.2018280 0.5708557), wk = 0.0027174 k( 113) = ( 0.3432203 0.1981584 0.5604765), wk = 0.0027174 k( 114) = ( 0.3368644 0.1944888 0.5500973), wk = 0.0027174 k( 115) = ( 0.3305085 0.1908192 0.5397181), wk = 0.0027174 k( 116) = ( 0.3241525 0.1871496 0.5293389), wk = 0.0027174 k( 117) = ( 0.3177966 0.1834800 0.5189597), wk = 0.0027174 k( 118) = ( 0.3114407 0.1798104 0.5085805), wk = 0.0027174 k( 119) = ( 0.3050848 0.1761408 0.4982013), wk = 0.0027174 k( 120) = ( 0.2987288 0.1724712 0.4878221), wk = 0.0027174 k( 121) = ( 0.2923729 0.1688016 0.4774429), wk = 0.0027174 k( 122) = ( 0.2860169 0.1651320 0.4670637), wk = 0.0027174 k( 123) = ( 0.2796610 0.1614624 0.4566845), wk = 0.0027174 k( 124) = ( 0.2733051 0.1577928 0.4463053), wk = 0.0027174 k( 125) = ( 0.2669492 0.1541232 0.4359261), wk = 0.0027174 k( 126) = ( 0.2605932 0.1504536 0.4255469), wk = 0.0027174 k( 127) = ( 0.2542373 0.1467840 0.4151678), wk = 0.0027174 k( 128) = ( 0.2478814 0.1431144 0.4047886), wk = 0.0027174 k( 129) = ( 0.2415254 0.1394448 0.3944094), wk = 0.0027174 k( 130) = ( 0.2351695 0.1357752 0.3840302), wk = 0.0027174 k( 131) = ( 0.2288136 0.1321056 0.3736510), wk = 0.0027174 k( 132) = ( 0.2224576 0.1284360 0.3632718), wk = 0.0027174 k( 133) = ( 0.2161017 0.1247664 0.3528926), wk = 0.0027174 k( 134) = ( 0.2097458 0.1210968 0.3425134), wk = 0.0027174 k( 135) = ( 0.2033898 0.1174272 0.3321342), wk = 0.0027174 k( 136) = ( 0.1970339 0.1137576 0.3217550), wk = 0.0027174 k( 137) = ( 0.1906780 0.1100880 0.3113758), wk = 0.0027174 k( 138) = ( 0.1843220 0.1064184 0.3009966), wk = 0.0027174 k( 139) = ( 0.1779661 0.1027488 0.2906174), wk = 0.0027174 k( 140) = ( 0.1716102 0.0990792 0.2802382), wk = 0.0027174 k( 141) = ( 0.1652542 0.0954096 0.2698590), wk = 0.0027174 k( 142) = ( 0.1588983 0.0917400 0.2594798), wk = 0.0027174 k( 143) = ( 0.1525424 0.0880704 0.2491007), wk = 0.0027174 k( 144) = ( 0.1461864 0.0844008 0.2387215), wk = 0.0027174 k( 145) = ( 0.1398305 0.0807312 0.2283423), wk = 0.0027174 k( 146) = ( 0.1334746 0.0770616 0.2179631), wk = 0.0027174 k( 147) = ( 0.1271186 0.0733920 0.2075839), wk = 0.0027174 k( 148) = ( 0.1207627 0.0697224 0.1972047), wk = 0.0027174 k( 149) = ( 0.1144068 0.0660528 0.1868255), wk = 0.0027174 k( 150) = ( 0.1080509 0.0623832 0.1764463), wk = 0.0027174 k( 151) = ( 0.1016949 0.0587136 0.1660671), wk = 0.0027174 k( 152) = ( 0.0953390 0.0550440 0.1556879), wk = 0.0027174 k( 153) = ( 0.0889830 0.0513744 0.1453087), wk = 0.0027174 k( 154) = ( 0.0826271 0.0477048 0.1349295), wk = 0.0027174 k( 155) = ( 0.0762712 0.0440352 0.1245503), wk = 0.0027174 k( 156) = ( 0.0699152 0.0403656 0.1141711), wk = 0.0027174 k( 157) = ( 0.0635593 0.0366960 0.1037919), wk = 0.0027174 k( 158) = ( 0.0572034 0.0330264 0.0934127), wk = 0.0027174 k( 159) = ( 0.0508475 0.0293568 0.0830336), wk = 0.0027174 k( 160) = ( 0.0444915 0.0256872 0.0726544), wk = 0.0027174 k( 161) = ( 0.0381356 0.0220176 0.0622752), wk = 0.0027174 k( 162) = ( 0.0317797 0.0183480 0.0518960), wk = 0.0027174 k( 163) = ( 0.0254237 0.0146784 0.0415168), wk = 0.0027174 k( 164) = ( 0.0190678 0.0110088 0.0311376), wk = 0.0027174 k( 165) = ( 0.0127119 0.0073392 0.0207584), wk = 0.0027174 k( 166) = ( 0.0063559 0.0036696 0.0103792), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0060141 0.0042526), wk = 0.0027174 k( 170) = ( 0.0208333 0.0120281 0.0085052), wk = 0.0027174 k( 171) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0027174 k( 172) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0027174 k( 173) = ( 0.0520833 0.0300703 0.0212629), wk = 0.0027174 k( 174) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0027174 k( 175) = ( 0.0729167 0.0420985 0.0297681), wk = 0.0027174 k( 176) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0027174 k( 177) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0027174 k( 178) = ( 0.1041667 0.0601407 0.0425259), wk = 0.0027174 k( 179) = ( 0.1145833 0.0661547 0.0467784), wk = 0.0027174 k( 180) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0027174 k( 181) = ( 0.1354167 0.0781829 0.0552836), wk = 0.0027174 k( 182) = ( 0.1458333 0.0841969 0.0595362), wk = 0.0027174 k( 183) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0027174 k( 184) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0027174 k( 185) = ( 0.1770833 0.1022391 0.0722940), wk = 0.0027174 k( 186) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0027174 k( 187) = ( 0.1979167 0.1142672 0.0807991), wk = 0.0027174 k( 188) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0027174 k( 189) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0027174 k( 190) = ( 0.2291667 0.1323094 0.0935569), wk = 0.0027174 k( 191) = ( 0.2395833 0.1383235 0.0978095), wk = 0.0027174 k( 192) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0027174 k( 193) = ( 0.2604167 0.1503516 0.1063147), wk = 0.0027174 k( 194) = ( 0.2708333 0.1563657 0.1105672), wk = 0.0027174 k( 195) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0027174 k( 196) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0027174 k( 197) = ( 0.3020833 0.1744079 0.1233250), wk = 0.0027174 k( 198) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0027174 k( 199) = ( 0.3229167 0.1864360 0.1318302), wk = 0.0027174 k( 200) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0027174 k( 201) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0027174 k( 202) = ( 0.3541667 0.2044782 0.1445879), wk = 0.0027174 k( 203) = ( 0.3645833 0.2104923 0.1488405), wk = 0.0027174 k( 204) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0027174 k( 205) = ( 0.3854167 0.2225204 0.1573457), wk = 0.0027174 k( 206) = ( 0.3958333 0.2285345 0.1615983), wk = 0.0027174 k( 207) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0027174 k( 208) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0027174 k( 209) = ( 0.4270833 0.2465767 0.1743560), wk = 0.0027174 k( 210) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0027174 k( 211) = ( 0.4479167 0.2586048 0.1828612), wk = 0.0027174 k( 212) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0027174 k( 213) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0027174 k( 214) = ( 0.4791667 0.2766470 0.1956190), wk = 0.0027174 k( 215) = ( 0.4895833 0.2826611 0.1998716), wk = 0.0027174 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 218) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027174 k( 219) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027174 k( 220) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027174 k( 221) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027174 k( 222) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027174 k( 223) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027174 k( 224) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027174 k( 225) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027174 k( 226) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027174 k( 227) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027174 k( 228) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027174 k( 229) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027174 k( 230) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027174 k( 231) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027174 k( 232) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027174 k( 233) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027174 k( 234) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027174 k( 235) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027174 k( 236) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027174 k( 237) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027174 k( 238) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027174 k( 239) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027174 k( 240) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027174 k( 241) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027174 k( 242) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027174 k( 243) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027174 k( 244) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027174 k( 245) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027174 k( 246) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027174 k( 247) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027174 k( 248) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027174 k( 249) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027174 k( 250) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027174 k( 251) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 252) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 253) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027174 k( 254) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027174 k( 255) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027174 k( 256) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027174 k( 257) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027174 k( 258) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027174 k( 259) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027174 k( 260) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027174 k( 261) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027174 k( 262) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027174 k( 263) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027174 k( 264) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027174 k( 265) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027174 k( 266) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027174 k( 267) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027174 k( 268) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027174 k( 269) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027174 k( 270) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027174 k( 271) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027174 k( 272) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 273) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0027174 k( 274) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027174 k( 275) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027174 k( 276) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027174 k( 277) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027174 k( 278) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027174 k( 279) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027174 k( 280) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027174 k( 281) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027174 k( 282) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027174 k( 283) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027174 k( 284) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027174 k( 285) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027174 k( 286) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027174 k( 287) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027174 k( 288) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027174 k( 289) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027174 k( 290) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027174 k( 291) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027174 k( 292) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027174 k( 293) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027174 k( 294) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027174 k( 295) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027174 k( 296) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027174 k( 297) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027174 k( 298) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027174 k( 299) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027174 k( 300) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027174 k( 301) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027174 k( 302) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027174 k( 303) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027174 k( 304) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027174 k( 305) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027174 k( 306) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027174 k( 307) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027174 k( 308) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027174 k( 309) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027174 k( 310) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027174 k( 311) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027174 k( 312) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 313) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027174 k( 314) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027174 k( 315) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027174 k( 316) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027174 k( 317) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027174 k( 318) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027174 k( 319) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027174 k( 320) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027174 k( 321) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027174 k( 322) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027174 k( 323) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027174 k( 324) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027174 k( 325) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027174 k( 326) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027174 k( 327) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027174 k( 328) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027174 k( 329) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027174 k( 330) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027174 k( 331) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027174 k( 332) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027174 k( 333) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027174 k( 334) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027174 k( 335) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027174 k( 336) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027174 k( 337) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027174 k( 338) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027174 k( 339) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027174 k( 340) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027174 k( 341) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027174 k( 342) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027174 k( 343) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027174 k( 344) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027174 k( 345) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027174 k( 346) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027174 k( 347) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027174 k( 348) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027174 k( 349) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027174 k( 350) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027174 k( 351) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027174 k( 352) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027174 k( 353) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027174 k( 354) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027174 k( 355) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027174 k( 356) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027174 k( 357) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027174 k( 358) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027174 k( 359) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027174 k( 360) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027174 k( 361) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027174 k( 362) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027174 k( 363) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027174 k( 364) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027174 k( 365) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027174 k( 366) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027174 k( 367) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027174 k( 368) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027174 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0089286 -0.0000000 0.0089286), wk = 0.0027174 k( 3) = ( 0.0178571 -0.0000000 0.0178571), wk = 0.0027174 k( 4) = ( 0.0267857 -0.0000000 0.0267857), wk = 0.0027174 k( 5) = ( 0.0357143 -0.0000000 0.0357143), wk = 0.0027174 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0027174 k( 7) = ( 0.0535714 -0.0000000 0.0535714), wk = 0.0027174 k( 8) = ( 0.0625000 -0.0000000 0.0625000), wk = 0.0027174 k( 9) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0027174 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0027174 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0027174 k( 12) = ( 0.0982143 -0.0000000 0.0982143), wk = 0.0027174 k( 13) = ( 0.1071429 -0.0000000 0.1071429), wk = 0.0027174 k( 14) = ( 0.1160714 -0.0000000 0.1160714), wk = 0.0027174 k( 15) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0027174 k( 16) = ( 0.1339286 -0.0000000 0.1339286), wk = 0.0027174 k( 17) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0027174 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0027174 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0027174 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0027174 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0027174 k( 22) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0027174 k( 23) = ( 0.1964286 -0.0000000 0.1964286), wk = 0.0027174 k( 24) = ( 0.2053571 -0.0000000 0.2053571), wk = 0.0027174 k( 25) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0027174 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0027174 k( 27) = ( 0.2321429 -0.0000000 0.2321429), wk = 0.0027174 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0027174 k( 29) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0027174 k( 30) = ( 0.2589286 -0.0000000 0.2589286), wk = 0.0027174 k( 31) = ( 0.2678571 -0.0000000 0.2678571), wk = 0.0027174 k( 32) = ( 0.2767857 -0.0000000 0.2767857), wk = 0.0027174 k( 33) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0027174 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0027174 k( 35) = ( 0.3035714 -0.0000000 0.3035714), wk = 0.0027174 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0027174 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0027174 k( 38) = ( 0.3303571 -0.0000000 0.3303571), wk = 0.0027174 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0027174 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0027174 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0027174 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0027174 k( 43) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0027174 k( 44) = ( 0.3839286 -0.0000000 0.3839286), wk = 0.0027174 k( 45) = ( 0.3928571 -0.0000000 0.3928571), wk = 0.0027174 k( 46) = ( 0.4017857 -0.0000000 0.4017857), wk = 0.0027174 k( 47) = ( 0.4107143 -0.0000000 0.4107143), wk = 0.0027174 k( 48) = ( 0.4196429 -0.0000000 0.4196429), wk = 0.0027174 k( 49) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0027174 k( 50) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0027174 k( 51) = ( 0.4464286 -0.0000000 0.4464286), wk = 0.0027174 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0027174 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0027174 k( 54) = ( 0.4732143 -0.0000000 0.4732143), wk = 0.0027174 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0027174 k( 56) = ( 0.4910714 -0.0000000 0.4910714), wk = 0.0027174 k( 57) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 58) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0027174 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0027174 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0027174 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0027174 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0027174 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0027174 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0027174 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0027174 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0027174 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0027174 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0027174 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0027174 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0027174 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0027174 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0027174 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0027174 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0027174 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0027174 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0027174 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0027174 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0027174 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0027174 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0027174 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0027174 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0027174 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0027174 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0027174 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027174 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027174 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027174 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027174 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027174 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027174 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027174 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027174 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027174 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027174 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027174 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027174 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027174 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027174 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027174 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027174 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027174 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027174 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027174 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 109) = ( 0.3686441 0.3686441 0.7372881), wk = 0.0027174 k( 110) = ( 0.3622881 0.3622881 0.7245763), wk = 0.0027174 k( 111) = ( 0.3559322 0.3559322 0.7118644), wk = 0.0027174 k( 112) = ( 0.3495763 0.3495763 0.6991525), wk = 0.0027174 k( 113) = ( 0.3432203 0.3432203 0.6864407), wk = 0.0027174 k( 114) = ( 0.3368644 0.3368644 0.6737288), wk = 0.0027174 k( 115) = ( 0.3305085 0.3305085 0.6610170), wk = 0.0027174 k( 116) = ( 0.3241525 0.3241525 0.6483051), wk = 0.0027174 k( 117) = ( 0.3177966 0.3177966 0.6355932), wk = 0.0027174 k( 118) = ( 0.3114407 0.3114407 0.6228814), wk = 0.0027174 k( 119) = ( 0.3050848 0.3050848 0.6101695), wk = 0.0027174 k( 120) = ( 0.2987288 0.2987288 0.5974576), wk = 0.0027174 k( 121) = ( 0.2923729 0.2923729 0.5847458), wk = 0.0027174 k( 122) = ( 0.2860169 0.2860169 0.5720339), wk = 0.0027174 k( 123) = ( 0.2796610 0.2796610 0.5593220), wk = 0.0027174 k( 124) = ( 0.2733051 0.2733051 0.5466102), wk = 0.0027174 k( 125) = ( 0.2669492 0.2669492 0.5338983), wk = 0.0027174 k( 126) = ( 0.2605932 0.2605932 0.5211864), wk = 0.0027174 k( 127) = ( 0.2542373 0.2542373 0.5084746), wk = 0.0027174 k( 128) = ( 0.2478814 0.2478814 0.4957627), wk = 0.0027174 k( 129) = ( 0.2415254 0.2415254 0.4830508), wk = 0.0027174 k( 130) = ( 0.2351695 0.2351695 0.4703390), wk = 0.0027174 k( 131) = ( 0.2288136 0.2288136 0.4576271), wk = 0.0027174 k( 132) = ( 0.2224576 0.2224576 0.4449152), wk = 0.0027174 k( 133) = ( 0.2161017 0.2161017 0.4322034), wk = 0.0027174 k( 134) = ( 0.2097458 0.2097458 0.4194915), wk = 0.0027174 k( 135) = ( 0.2033898 0.2033898 0.4067797), wk = 0.0027174 k( 136) = ( 0.1970339 0.1970339 0.3940678), wk = 0.0027174 k( 137) = ( 0.1906780 0.1906780 0.3813559), wk = 0.0027174 k( 138) = ( 0.1843220 0.1843220 0.3686441), wk = 0.0027174 k( 139) = ( 0.1779661 0.1779661 0.3559322), wk = 0.0027174 k( 140) = ( 0.1716102 0.1716102 0.3432203), wk = 0.0027174 k( 141) = ( 0.1652542 0.1652542 0.3305085), wk = 0.0027174 k( 142) = ( 0.1588983 0.1588983 0.3177966), wk = 0.0027174 k( 143) = ( 0.1525424 0.1525424 0.3050848), wk = 0.0027174 k( 144) = ( 0.1461864 0.1461864 0.2923729), wk = 0.0027174 k( 145) = ( 0.1398305 0.1398305 0.2796610), wk = 0.0027174 k( 146) = ( 0.1334746 0.1334746 0.2669492), wk = 0.0027174 k( 147) = ( 0.1271186 0.1271186 0.2542373), wk = 0.0027174 k( 148) = ( 0.1207627 0.1207627 0.2415254), wk = 0.0027174 k( 149) = ( 0.1144068 0.1144068 0.2288136), wk = 0.0027174 k( 150) = ( 0.1080509 0.1080508 0.2161017), wk = 0.0027174 k( 151) = ( 0.1016949 0.1016949 0.2033898), wk = 0.0027174 k( 152) = ( 0.0953390 0.0953390 0.1906780), wk = 0.0027174 k( 153) = ( 0.0889830 0.0889830 0.1779661), wk = 0.0027174 k( 154) = ( 0.0826271 0.0826271 0.1652542), wk = 0.0027174 k( 155) = ( 0.0762712 0.0762712 0.1525424), wk = 0.0027174 k( 156) = ( 0.0699152 0.0699152 0.1398305), wk = 0.0027174 k( 157) = ( 0.0635593 0.0635593 0.1271186), wk = 0.0027174 k( 158) = ( 0.0572034 0.0572034 0.1144068), wk = 0.0027174 k( 159) = ( 0.0508475 0.0508475 0.1016949), wk = 0.0027174 k( 160) = ( 0.0444915 0.0444915 0.0889830), wk = 0.0027174 k( 161) = ( 0.0381356 0.0381356 0.0762712), wk = 0.0027174 k( 162) = ( 0.0317797 0.0317797 0.0635593), wk = 0.0027174 k( 163) = ( 0.0254237 0.0254237 0.0508475), wk = 0.0027174 k( 164) = ( 0.0190678 0.0190678 0.0381356), wk = 0.0027174 k( 165) = ( 0.0127119 0.0127119 0.0254237), wk = 0.0027174 k( 166) = ( 0.0063559 0.0063559 0.0127119), wk = 0.0027174 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 169) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0027174 k( 170) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0027174 k( 171) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0027174 k( 172) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0027174 k( 173) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0027174 k( 174) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0027174 k( 175) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0027174 k( 176) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0027174 k( 177) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0027174 k( 178) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0027174 k( 179) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0027174 k( 180) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0027174 k( 181) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0027174 k( 182) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0027174 k( 183) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0027174 k( 184) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027174 k( 185) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0027174 k( 186) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0027174 k( 187) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0027174 k( 188) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0027174 k( 189) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0027174 k( 190) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0027174 k( 191) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0027174 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027174 k( 193) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0027174 k( 194) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0027174 k( 195) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0027174 k( 196) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0027174 k( 197) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0027174 k( 198) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0027174 k( 199) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0027174 k( 200) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027174 k( 201) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0027174 k( 202) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0027174 k( 203) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0027174 k( 204) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0027174 k( 205) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0027174 k( 206) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0027174 k( 207) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0027174 k( 208) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0027174 k( 209) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0027174 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0027174 k( 211) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0027174 k( 212) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0027174 k( 213) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0027174 k( 214) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0027174 k( 215) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0027174 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 218) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027174 k( 219) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027174 k( 220) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027174 k( 221) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027174 k( 222) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027174 k( 223) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027174 k( 224) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027174 k( 225) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027174 k( 226) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027174 k( 227) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027174 k( 228) = ( 0.5404412 0.4191177 0.5404412), wk = 0.0027174 k( 229) = ( 0.5441177 0.4117647 0.5441177), wk = 0.0027174 k( 230) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027174 k( 231) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027174 k( 232) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027174 k( 233) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027174 k( 234) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027174 k( 235) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027174 k( 236) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027174 k( 237) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027174 k( 238) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027174 k( 239) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027174 k( 240) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027174 k( 241) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027174 k( 242) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027174 k( 243) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027174 k( 244) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027174 k( 245) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027174 k( 246) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027174 k( 247) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027174 k( 248) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027174 k( 249) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027174 k( 250) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027174 k( 251) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 252) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 253) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027174 k( 254) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027174 k( 255) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027174 k( 256) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027174 k( 257) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027174 k( 258) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027174 k( 259) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027174 k( 260) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027174 k( 261) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027174 k( 262) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027174 k( 263) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027174 k( 264) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027174 k( 265) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027174 k( 266) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027174 k( 267) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027174 k( 268) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027174 k( 269) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027174 k( 270) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027174 k( 271) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027174 k( 272) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 273) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027174 k( 274) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027174 k( 275) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027174 k( 276) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027174 k( 277) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027174 k( 278) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027174 k( 279) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027174 k( 280) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027174 k( 281) = ( 0.5000000 0.3012821 0.6987180), wk = 0.0027174 k( 282) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027174 k( 283) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027174 k( 284) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027174 k( 285) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027174 k( 286) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027174 k( 287) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027174 k( 288) = ( 0.5000000 0.3461538 0.6538461), wk = 0.0027174 k( 289) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027174 k( 290) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027174 k( 291) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027174 k( 292) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027174 k( 293) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027174 k( 294) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027174 k( 295) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027174 k( 296) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027174 k( 297) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0027174 k( 298) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027174 k( 299) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027174 k( 300) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027174 k( 301) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027174 k( 302) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027174 k( 303) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027174 k( 304) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027174 k( 305) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027174 k( 306) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027174 k( 307) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027174 k( 308) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027174 k( 309) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027174 k( 310) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027174 k( 311) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027174 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027174 k( 314) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027174 k( 315) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027174 k( 316) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027174 k( 317) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027174 k( 318) = ( 0.4816177 0.4816177 0.5367647), wk = 0.0027174 k( 319) = ( 0.4779412 0.4779412 0.5441177), wk = 0.0027174 k( 320) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027174 k( 321) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027174 k( 322) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027174 k( 323) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027174 k( 324) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027174 k( 325) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027174 k( 326) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027174 k( 327) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027174 k( 328) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027174 k( 329) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027174 k( 330) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027174 k( 331) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027174 k( 332) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027174 k( 333) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027174 k( 334) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027174 k( 335) = ( 0.4191177 0.4191177 0.6617647), wk = 0.0027174 k( 336) = ( 0.4154412 0.4154412 0.6691177), wk = 0.0027174 k( 337) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027174 k( 338) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027174 k( 339) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027174 k( 340) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027174 k( 341) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027174 k( 342) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027174 k( 343) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027174 k( 344) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027174 k( 345) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027174 k( 346) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027174 k( 347) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027174 k( 348) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027174 k( 349) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027174 k( 350) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027174 k( 351) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027174 k( 352) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027174 k( 353) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027174 k( 354) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027174 k( 355) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027174 k( 356) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027174 k( 357) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027174 k( 358) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027174 k( 359) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027174 k( 360) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027174 k( 361) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027174 k( 362) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027174 k( 363) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027174 k( 364) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027174 k( 365) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027174 k( 366) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027174 k( 367) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027174 k( 368) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 Dense grid: 44375 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 304, 20) NL pseudopotentials 0.14 Mb ( 152, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 304, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.04 Mb ( 62, 2, 20) The potential is recalculated from file : ./Li2S.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.8 secs Computing kpt #: 18 total cpu time spent up to now is 3.9 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.6 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.6 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.2 secs Computing kpt #: 35 total cpu time spent up to now is 6.4 secs Computing kpt #: 36 total cpu time spent up to now is 6.6 secs Computing kpt #: 37 total cpu time spent up to now is 6.8 secs Computing kpt #: 38 total cpu time spent up to now is 6.9 secs Computing kpt #: 39 total cpu time spent up to now is 7.1 secs Computing kpt #: 40 total cpu time spent up to now is 7.3 secs Computing kpt #: 41 total cpu time spent up to now is 7.5 secs Computing kpt #: 42 total cpu time spent up to now is 7.7 secs Computing kpt #: 43 total cpu time spent up to now is 7.9 secs Computing kpt #: 44 total cpu time spent up to now is 8.0 secs Computing kpt #: 45 total cpu time spent up to now is 8.2 secs Computing kpt #: 46 total cpu time spent up to now is 8.4 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.8 secs Computing kpt #: 49 total cpu time spent up to now is 9.0 secs Computing kpt #: 50 total cpu time spent up to now is 9.1 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.5 secs Computing kpt #: 53 total cpu time spent up to now is 9.7 secs Computing kpt #: 54 total cpu time spent up to now is 9.9 secs Computing kpt #: 55 total cpu time spent up to now is 10.2 secs Computing kpt #: 56 total cpu time spent up to now is 10.3 secs Computing kpt #: 57 total cpu time spent up to now is 10.5 secs Computing kpt #: 58 total cpu time spent up to now is 10.7 secs Computing kpt #: 59 total cpu time spent up to now is 10.9 secs Computing kpt #: 60 total cpu time spent up to now is 11.1 secs Computing kpt #: 61 total cpu time spent up to now is 11.3 secs Computing kpt #: 62 total cpu time spent up to now is 11.6 secs Computing kpt #: 63 total cpu time spent up to now is 11.8 secs Computing kpt #: 64 total cpu time spent up to now is 12.0 secs Computing kpt #: 65 total cpu time spent up to now is 12.2 secs Computing kpt #: 66 total cpu time spent up to now is 12.4 secs Computing kpt #: 67 total cpu time spent up to now is 12.7 secs Computing kpt #: 68 total cpu time spent up to now is 12.9 secs Computing kpt #: 69 total cpu time spent up to now is 13.1 secs Computing kpt #: 70 total cpu time spent up to now is 13.3 secs Computing kpt #: 71 total cpu time spent up to now is 13.4 secs Computing kpt #: 72 total cpu time spent up to now is 13.6 secs Computing kpt #: 73 total cpu time spent up to now is 13.7 secs Computing kpt #: 74 total cpu time spent up to now is 13.9 secs Computing kpt #: 75 total cpu time spent up to now is 14.1 secs Computing kpt #: 76 total cpu time spent up to now is 14.2 secs Computing kpt #: 77 total cpu time spent up to now is 14.4 secs Computing kpt #: 78 total cpu time spent up to now is 14.5 secs Computing kpt #: 79 total cpu time spent up to now is 14.7 secs Computing kpt #: 80 total cpu time spent up to now is 14.8 secs Computing kpt #: 81 total cpu time spent up to now is 15.0 secs Computing kpt #: 82 total cpu time spent up to now is 15.2 secs Computing kpt #: 83 total cpu time spent up to now is 15.3 secs Computing kpt #: 84 total cpu time spent up to now is 15.5 secs Computing kpt #: 85 total cpu time spent up to now is 15.6 secs Computing kpt #: 86 total cpu time spent up to now is 15.8 secs Computing kpt #: 87 total cpu time spent up to now is 16.0 secs Computing kpt #: 88 total cpu time spent up to now is 16.1 secs Computing kpt #: 89 total cpu time spent up to now is 16.3 secs Computing kpt #: 90 total cpu time spent up to now is 16.4 secs Computing kpt #: 91 total cpu time spent up to now is 16.6 secs Computing kpt #: 92 total cpu time spent up to now is 16.8 secs Computing kpt #: 93 total cpu time spent up to now is 16.9 secs Computing kpt #: 94 total cpu time spent up to now is 17.1 secs Computing kpt #: 95 total cpu time spent up to now is 17.3 secs Computing kpt #: 96 total cpu time spent up to now is 17.4 secs Computing kpt #: 97 total cpu time spent up to now is 17.6 secs Computing kpt #: 98 total cpu time spent up to now is 17.8 secs Computing kpt #: 99 total cpu time spent up to now is 18.0 secs Computing kpt #: 100 total cpu time spent up to now is 18.1 secs Computing kpt #: 101 total cpu time spent up to now is 18.3 secs Computing kpt #: 102 total cpu time spent up to now is 18.5 secs Computing kpt #: 103 total cpu 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21.6 secs Computing kpt #: 119 total cpu time spent up to now is 21.7 secs Computing kpt #: 120 total cpu time spent up to now is 21.9 secs Computing kpt #: 121 total cpu time spent up to now is 22.1 secs Computing kpt #: 122 total cpu time spent up to now is 22.3 secs Computing kpt #: 123 total cpu time spent up to now is 22.5 secs Computing kpt #: 124 total cpu time spent up to now is 22.7 secs Computing kpt #: 125 total cpu time spent up to now is 22.9 secs Computing kpt #: 126 total cpu time spent up to now is 23.0 secs Computing kpt #: 127 total cpu time spent up to now is 23.2 secs Computing kpt #: 128 total cpu time spent up to now is 23.4 secs Computing kpt #: 129 total cpu time spent up to now is 23.6 secs Computing kpt #: 130 total cpu time spent up to now is 23.8 secs Computing kpt #: 131 total cpu time spent up to now is 23.9 secs Computing kpt #: 132 total cpu time spent up to now is 24.1 secs Computing kpt #: 133 total cpu time spent up to now is 24.2 secs Computing kpt #: 134 total cpu time spent up to now is 24.4 secs Computing kpt #: 135 total cpu time spent up to now is 24.6 secs Computing kpt #: 136 total cpu time spent up to now is 24.7 secs Computing kpt #: 137 total cpu time spent up to now is 24.9 secs Computing kpt #: 138 total cpu time spent up to now is 25.0 secs Computing kpt #: 139 total cpu time spent up to now is 25.2 secs Computing kpt #: 140 total cpu time spent up to now is 25.3 secs Computing kpt #: 141 total cpu time spent up to now is 25.5 secs Computing kpt #: 142 total cpu time spent up to now is 25.6 secs Computing kpt #: 143 total cpu time spent up to now is 25.8 secs Computing kpt #: 144 total cpu time spent up to now is 25.9 secs Computing kpt #: 145 total cpu time spent up to now is 26.1 secs Computing kpt #: 146 total cpu time spent up to now is 26.2 secs Computing kpt #: 147 total cpu time spent up to now is 26.4 secs Computing kpt #: 148 total cpu time spent up to now is 26.5 secs Computing kpt #: 149 total cpu time spent up to now is 26.6 secs Computing kpt #: 150 total cpu time spent up to now is 26.8 secs Computing kpt #: 151 total cpu time spent up to now is 26.9 secs Computing kpt #: 152 total cpu time spent up to now is 27.1 secs Computing kpt #: 153 total cpu time spent up to now is 27.2 secs Computing kpt #: 154 total cpu time spent up to now is 27.3 secs Computing kpt #: 155 total cpu time spent up to now is 27.5 secs Computing kpt #: 156 total cpu time spent up to now is 27.6 secs Computing kpt #: 157 total cpu time spent up to now is 27.7 secs Computing kpt #: 158 total cpu time spent up to now is 27.9 secs Computing kpt #: 159 total cpu time spent up to now is 28.0 secs Computing kpt #: 160 total cpu time spent up to now is 28.1 secs Computing kpt #: 161 total cpu time spent up to now is 28.3 secs Computing kpt #: 162 total cpu time spent up to now is 28.4 secs Computing kpt #: 163 total cpu time spent up to now is 28.5 secs Computing kpt #: 164 total cpu time spent up to now is 28.6 secs Computing kpt #: 165 total cpu time spent up to now is 28.8 secs Computing kpt #: 166 total cpu time spent up to now is 28.9 secs Computing kpt #: 167 total cpu time spent up to now is 29.0 secs Computing kpt #: 168 total cpu time spent up to now is 29.2 secs Computing kpt #: 169 total cpu time spent up to now is 29.3 secs Computing kpt #: 170 total cpu time spent up to now is 29.4 secs Computing kpt #: 171 total cpu time spent up to now is 29.5 secs Computing kpt #: 172 total cpu time spent up to now is 29.7 secs Computing kpt #: 173 total cpu time spent up to now is 29.8 secs Computing kpt #: 174 total cpu time spent up to now is 29.9 secs Computing kpt #: 175 total cpu time spent up to now is 30.1 secs Computing kpt #: 176 total cpu time spent up to now is 30.2 secs Computing kpt #: 177 total cpu time spent up to now is 30.3 secs Computing kpt #: 178 total cpu time spent up to now is 30.5 secs Computing kpt #: 179 total cpu time spent up to now is 30.6 secs Computing kpt #: 180 total cpu time spent up to now is 30.7 secs Computing kpt #: 181 total cpu time spent up to now is 30.9 secs Computing kpt #: 182 total cpu time spent up to now is 31.0 secs Computing kpt #: 183 total cpu time spent up to now is 31.1 secs Computing kpt #: 184 total cpu time spent up to now is 31.3 secs Computing kpt #: 185 total cpu time spent up to now is 31.4 secs Computing kpt #: 186 total cpu time spent up to now is 31.5 secs Computing kpt #: 187 total cpu time spent up to now is 31.7 secs Computing kpt #: 188 total cpu time spent up to now is 31.8 secs Computing kpt #: 189 total cpu time spent up to now is 31.9 secs Computing kpt #: 190 total cpu time spent up to now is 32.1 secs Computing kpt #: 191 total cpu time spent up to now is 32.2 secs Computing kpt #: 192 total cpu time spent up to now is 32.4 secs Computing kpt #: 193 total cpu time spent up to now is 32.5 secs Computing kpt #: 194 total cpu time spent up to now is 32.7 secs Computing kpt #: 195 total cpu time spent up to now is 32.8 secs Computing kpt #: 196 total cpu time spent up to now is 33.0 secs Computing kpt #: 197 total cpu time spent up to now is 33.1 secs Computing kpt #: 198 total cpu time spent up to now is 33.3 secs Computing kpt #: 199 total cpu time spent up to now is 33.4 secs Computing kpt #: 200 total cpu time spent up to now is 33.6 secs Computing kpt #: 201 total cpu time spent up to now is 33.7 secs Computing kpt #: 202 total cpu time spent up to now is 33.9 secs Computing kpt #: 203 total cpu time spent up to now is 34.0 secs Computing kpt #: 204 total cpu time spent up to now is 34.1 secs Computing kpt #: 205 total cpu time spent up to now is 34.3 secs Computing kpt #: 206 total cpu time spent up to now is 34.4 secs Computing kpt #: 207 total cpu time spent up to now is 34.6 secs Computing kpt #: 208 total cpu time spent up to now is 34.7 secs Computing kpt #: 209 total cpu time spent up to now is 34.9 secs Computing kpt #: 210 total cpu time spent up to now is 35.0 secs Computing kpt #: 211 total cpu time spent up to now is 35.1 secs Computing kpt #: 212 total cpu time spent up to now is 35.3 secs Computing kpt #: 213 total cpu time spent up to now is 35.4 secs Computing kpt #: 214 total cpu time spent up to now is 35.6 secs Computing kpt #: 215 total cpu time spent up to now is 35.7 secs Computing kpt #: 216 total cpu time spent up to now is 35.8 secs Computing kpt #: 217 total cpu time spent up to now is 36.0 secs Computing kpt #: 218 total cpu time spent up to now is 36.1 secs Computing kpt #: 219 total cpu time spent up to now is 38.1 secs Computing kpt #: 220 total cpu time spent up to now is 38.2 secs Computing kpt #: 221 total cpu time spent up to now is 38.4 secs Computing kpt #: 222 total cpu time spent up to now is 38.5 secs Computing kpt #: 223 total cpu time spent up to now is 38.6 secs Computing kpt #: 224 total cpu time spent up to now is 38.8 secs Computing kpt #: 225 total cpu time spent up to now is 38.9 secs Computing kpt #: 226 total cpu time spent up to now is 39.1 secs Computing kpt #: 227 total cpu time spent up to now is 39.3 secs Computing kpt #: 228 total cpu time spent up to now is 39.4 secs Computing kpt #: 229 total cpu time spent up to now is 39.6 secs Computing kpt #: 230 total cpu time spent up to now is 39.9 secs Computing kpt #: 231 total cpu time spent up to now is 40.1 secs Computing kpt #: 232 total cpu time spent up to now is 40.4 secs Computing kpt #: 233 total cpu time spent up to now is 40.6 secs Computing kpt #: 234 total cpu time spent up to now is 40.8 secs Computing kpt #: 235 total cpu time spent up to now is 41.1 secs Computing kpt #: 236 total cpu time spent up to now is 41.3 secs Computing kpt #: 237 total cpu time spent up to now is 41.5 secs Computing kpt #: 238 total cpu time spent up to now is 41.6 secs Computing kpt #: 239 total cpu time spent up to now is 41.8 secs Computing kpt #: 240 total cpu time spent up to now is 42.0 secs Computing kpt #: 241 total cpu time spent up to now is 42.2 secs Computing kpt #: 242 total cpu time spent up to now is 42.4 secs Computing kpt #: 243 total cpu time spent up to now is 42.5 secs Computing kpt #: 244 total cpu time spent up to now is 42.7 secs Computing kpt #: 245 total cpu time spent up to now is 42.9 secs Computing kpt #: 246 total cpu time spent up to now is 43.1 secs Computing kpt #: 247 total cpu time spent up to now is 43.3 secs Computing kpt #: 248 total cpu time spent up to now is 43.4 secs Computing kpt #: 249 total cpu time spent up to now is 43.6 secs Computing kpt #: 250 total cpu time spent up to now is 43.8 secs Computing kpt #: 251 total cpu time spent up to now is 44.0 secs Computing kpt #: 252 total cpu time spent up to now is 44.2 secs Computing kpt #: 253 total cpu time spent up to now is 44.4 secs Computing kpt #: 254 total cpu time spent up to now is 44.6 secs Computing kpt #: 255 total cpu time spent up to now is 44.8 secs Computing kpt #: 256 total cpu time spent up to now is 45.0 secs Computing kpt #: 257 total cpu time spent up to now is 45.2 secs Computing kpt #: 258 total cpu time spent up to now is 45.3 secs Computing kpt #: 259 total cpu time spent up to now is 45.5 secs Computing kpt #: 260 total cpu time spent up to now is 45.7 secs Computing kpt #: 261 total cpu time spent up to now is 45.9 secs Computing kpt #: 262 total cpu time spent up to now is 46.1 secs Computing kpt #: 263 total cpu time spent up to now is 46.2 secs Computing kpt #: 264 total cpu time spent up to now is 46.4 secs Computing kpt #: 265 total cpu time spent up to now is 46.6 secs Computing kpt #: 266 total cpu time spent up to now is 46.7 secs Computing kpt #: 267 total cpu time spent up to now is 46.9 secs Computing kpt #: 268 total cpu time spent up to now is 47.1 secs Computing kpt #: 269 total cpu time spent up to now is 47.2 secs Computing kpt #: 270 total cpu time spent up to now is 47.4 secs Computing kpt #: 271 total cpu time spent up to now is 47.5 secs Computing kpt #: 272 total cpu time spent up to now is 47.7 secs Computing kpt #: 273 total cpu time spent up to now is 47.8 secs Computing kpt #: 274 total cpu time spent up to now is 48.0 secs Computing kpt #: 275 total cpu time spent up to now is 48.1 secs Computing kpt #: 276 total cpu time spent up to now is 48.3 secs Computing kpt #: 277 total cpu time spent up to now is 48.5 secs Computing kpt #: 278 total cpu time spent up to now is 48.6 secs Computing kpt #: 279 total cpu time spent up to now is 48.8 secs Computing kpt #: 280 total cpu time spent up to now is 49.0 secs Computing kpt #: 281 total cpu time spent up to now is 49.1 secs Computing kpt #: 282 total cpu time spent up to now is 49.3 secs Computing kpt #: 283 total cpu time spent up to now is 49.5 secs Computing kpt #: 284 total cpu time spent up to now is 49.7 secs Computing kpt #: 285 total cpu time spent up to now is 49.8 secs Computing kpt #: 286 total cpu time spent up to now is 50.0 secs Computing kpt #: 287 total cpu time spent up to now is 50.2 secs Computing kpt #: 288 total cpu time spent up to now is 50.4 secs Computing kpt #: 289 total cpu time spent up to now is 50.6 secs Computing kpt #: 290 total cpu time spent up to now is 50.7 secs Computing kpt #: 291 total cpu time spent up to now is 50.9 secs Computing kpt #: 292 total cpu time spent up to now is 51.1 secs Computing kpt #: 293 total cpu time spent up to now is 51.2 secs Computing kpt #: 294 total cpu time spent up to now is 51.4 secs Computing kpt #: 295 total cpu time spent up to now is 51.6 secs Computing kpt #: 296 total cpu time spent up to now is 51.7 secs Computing kpt #: 297 total cpu time spent up to now is 51.9 secs Computing kpt #: 298 total cpu time spent up to now is 52.0 secs Computing kpt #: 299 total cpu time spent up to now is 52.2 secs Computing kpt #: 300 total cpu time spent up to now is 52.4 secs Computing kpt #: 301 total cpu time spent up to now is 52.5 secs Computing kpt #: 302 total cpu time spent up to now is 52.7 secs Computing kpt #: 303 total cpu time spent up to now is 52.8 secs Computing kpt #: 304 total cpu time spent up to now is 53.0 secs Computing kpt #: 305 total cpu time spent up to now is 53.1 secs Computing kpt #: 306 total cpu time spent up to now is 53.3 secs Computing kpt #: 307 total cpu time spent up to now is 53.4 secs Computing kpt #: 308 total cpu time spent up to now is 53.6 secs Computing kpt #: 309 total cpu time spent up to now is 53.7 secs Computing kpt #: 310 total cpu time spent up to now is 53.8 secs Computing kpt #: 311 total cpu time spent up to now is 54.0 secs Computing kpt #: 312 total cpu time spent up to now is 54.1 secs Computing kpt #: 313 total cpu time spent up to now is 54.3 secs Computing kpt #: 314 total cpu time spent up to now is 54.4 secs Computing kpt #: 315 total cpu time spent up to now is 54.5 secs Computing kpt #: 316 total cpu time spent up to now is 54.7 secs Computing kpt #: 317 total cpu time spent up to now is 54.8 secs Computing kpt #: 318 total cpu time spent up to now is 55.0 secs Computing kpt #: 319 total cpu time spent up to now is 55.1 secs Computing kpt #: 320 total cpu time spent up to now is 55.3 secs Computing kpt #: 321 total cpu time spent up to now is 55.4 secs Computing kpt #: 322 total cpu time spent up to now is 55.6 secs Computing kpt #: 323 total cpu time spent up to now is 55.7 secs Computing kpt #: 324 total cpu time spent up to now is 55.9 secs Computing kpt #: 325 total cpu time spent up to now is 56.1 secs Computing kpt #: 326 total cpu time spent up to now is 56.2 secs Computing kpt #: 327 total cpu time spent up to now is 56.4 secs Computing kpt #: 328 total cpu time spent up to now is 56.5 secs Computing kpt #: 329 total cpu time spent up to now is 56.7 secs Computing kpt #: 330 total cpu time spent up to now is 56.9 secs Computing kpt #: 331 total cpu time spent up to now is 57.0 secs Computing kpt #: 332 total cpu time spent up to now is 57.2 secs Computing kpt #: 333 total cpu time spent up to now is 57.4 secs Computing kpt #: 334 total cpu time spent up to now is 57.5 secs Computing kpt #: 335 total cpu time spent up to now is 57.7 secs Computing kpt #: 336 total cpu time spent up to now is 57.9 secs Computing kpt #: 337 total cpu time spent up to now is 58.1 secs Computing kpt #: 338 total cpu time spent up to now is 58.3 secs Computing kpt #: 339 total cpu time spent up to now is 58.4 secs Computing kpt #: 340 total cpu time spent up to now is 58.6 secs Computing kpt #: 341 total cpu time spent up to now is 58.8 secs Computing kpt #: 342 total cpu time spent up to now is 59.0 secs Computing kpt #: 343 total cpu time spent up to now is 59.2 secs Computing kpt #: 344 total cpu time spent up to now is 59.4 secs Computing kpt #: 345 total cpu time spent up to now is 59.6 secs Computing kpt #: 346 total cpu time spent up to now is 59.7 secs Computing kpt #: 347 total cpu time spent up to now is 60.0 secs Computing kpt #: 348 total cpu time spent up to now is 60.1 secs Computing kpt #: 349 total cpu time spent up to now is 60.3 secs Computing kpt #: 350 total cpu time spent up to now is 60.5 secs Computing kpt #: 351 total cpu time spent up to now is 60.7 secs Computing kpt #: 352 total cpu time spent up to now is 60.9 secs Computing kpt #: 353 total cpu time spent up to now is 61.1 secs Computing kpt #: 354 total cpu time spent up to now is 61.3 secs Computing kpt #: 355 total cpu time spent up to now is 61.5 secs Computing kpt #: 356 total cpu time spent up to now is 61.8 secs Computing kpt #: 357 total cpu time spent up to now is 62.0 secs Computing kpt #: 358 total cpu time spent up to now is 62.2 secs Computing kpt #: 359 total cpu time spent up to now is 62.4 secs Computing kpt #: 360 total cpu time spent up to now is 62.6 secs Computing kpt #: 361 total cpu time spent up to now is 62.8 secs Computing kpt #: 362 total cpu time spent up to now is 63.1 secs Computing kpt #: 363 total cpu time spent up to now is 63.3 secs Computing kpt #: 364 total cpu time spent up to now is 63.5 secs Computing kpt #: 365 total cpu time spent up to now is 63.7 secs Computing kpt #: 366 total cpu time spent up to now is 63.9 secs Computing kpt #: 367 total cpu time spent up to now is 64.2 secs Computing kpt #: 368 total cpu time spent up to now is 64.3 secs ethr = 8.33E-08, avg # of iterations = 13.9 total cpu time spent up to now is 64.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7941 -8.7941 2.1552 2.1552 2.2391 2.2391 2.2391 2.2391 6.4471 6.4471 8.4271 8.4271 8.4271 8.4271 8.4271 8.4271 k = 0.0089-0.0052 0.0073 ( 5577 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7937 -8.7937 2.1532 2.1532 2.2366 2.2366 2.2376 2.2376 6.4508 6.4508 8.4277 8.4277 8.4298 8.4298 8.4298 8.4298 k = 0.0179-0.0103 0.0146 ( 5585 PWs) bands (ev): -41.9466 -41.9466 -41.9049 -41.9049 -8.7925 -8.7925 2.1471 2.1471 2.2290 2.2290 2.2330 2.2330 6.4620 6.4620 8.4296 8.4296 8.4377 8.4377 8.4379 8.4379 k = 0.0268-0.0155 0.0219 ( 5585 PWs) bands (ev): -41.9465 -41.9465 -41.9049 -41.9049 -8.7905 -8.7905 2.1369 2.1369 2.2168 2.2168 2.2254 2.2254 6.4804 6.4804 8.4326 8.4326 8.4510 8.4510 8.4513 8.4513 k = 0.0357-0.0206 0.0292 ( 5589 PWs) bands (ev): -41.9464 -41.9464 -41.9050 -41.9050 -8.7878 -8.7878 2.1221 2.1221 2.2004 2.2004 2.2148 2.2148 6.5057 6.5057 8.4369 8.4369 8.4696 8.4696 8.4700 8.4700 k = 0.0446-0.0258 0.0365 ( 5589 PWs) bands (ev): -41.9463 -41.9463 -41.9051 -41.9051 -8.7842 -8.7842 2.1025 2.1025 2.1807 2.1807 2.2013 2.2013 6.5375 6.5375 8.4425 8.4425 8.4933 8.4933 8.4939 8.4939 k = 0.0536-0.0309 0.0437 ( 5593 PWs) bands (ev): -41.9462 -41.9462 -41.9052 -41.9052 -8.7800 -8.7800 2.0776 2.0776 2.1584 2.1584 2.1851 2.1851 6.5751 6.5751 8.4492 8.4492 8.5220 8.5220 8.5230 8.5230 k = 0.0625-0.0361 0.0510 ( 5601 PWs) bands (ev): -41.9460 -41.9460 -41.9053 -41.9053 -8.7749 -8.7749 2.0473 2.0473 2.1342 2.1342 2.1661 2.1661 6.6181 6.6181 8.4570 8.4570 8.5557 8.5557 8.5570 8.5570 k = 0.0714-0.0412 0.0583 ( 5593 PWs) bands (ev): -41.9459 -41.9459 -41.9055 -41.9055 -8.7691 -8.7691 2.0117 2.0117 2.1084 2.1084 2.1446 2.1446 6.6656 6.6656 8.4661 8.4661 8.5942 8.5942 8.5959 8.5959 k = 0.0804-0.0464 0.0656 ( 5585 PWs) bands (ev): -41.9457 -41.9457 -41.9056 -41.9056 -8.7626 -8.7626 1.9713 1.9713 2.0813 2.0813 2.1208 2.1208 6.7168 6.7168 8.4762 8.4762 8.6375 8.6375 8.6395 8.6395 k = 0.0893-0.0515 0.0729 ( 5557 PWs) bands (ev): -41.9454 -41.9454 -41.9058 -41.9058 -8.7554 -8.7554 1.9266 1.9266 2.0528 2.0528 2.0946 2.0946 6.7708 6.7708 8.4875 8.4875 8.6852 8.6852 8.6877 8.6877 k = 0.0982-0.0567 0.0802 ( 5573 PWs) bands (ev): -41.9452 -41.9452 -41.9060 -41.9060 -8.7475 -8.7475 1.8782 1.8782 2.0229 2.0229 2.0664 2.0664 6.8266 6.8266 8.4999 8.4999 8.7374 8.7374 8.7403 8.7404 k = 0.1071-0.0619 0.0875 ( 5565 PWs) bands (ev): -41.9450 -41.9450 -41.9062 -41.9062 -8.7389 -8.7389 1.8268 1.8268 1.9916 1.9916 2.0363 2.0363 6.8832 6.8832 8.5132 8.5132 8.7937 8.7937 8.7972 8.7972 k = 0.1161-0.0670 0.0948 ( 5573 PWs) bands (ev): -41.9447 -41.9447 -41.9064 -41.9064 -8.7296 -8.7296 1.7728 1.7728 1.9590 1.9590 2.0045 2.0045 6.9394 6.9394 8.5276 8.5276 8.8541 8.8541 8.8581 8.8581 k = 0.1250-0.0722 0.1021 ( 5557 PWs) bands (ev): -41.9444 -41.9444 -41.9067 -41.9067 -8.7197 -8.7197 1.7168 1.7168 1.9250 1.9250 1.9710 1.9710 6.9940 6.9940 8.5430 8.5430 8.9184 8.9184 8.9229 8.9229 k = 0.1339-0.0773 0.1094 ( 5545 PWs) bands (ev): -41.9441 -41.9441 -41.9069 -41.9069 -8.7092 -8.7092 1.6591 1.6591 1.8899 1.8899 1.9362 1.9362 7.0458 7.0458 8.5593 8.5593 8.9864 8.9864 8.9915 8.9915 k = 0.1429-0.0825 0.1166 ( 5553 PWs) bands (ev): -41.9438 -41.9438 -41.9072 -41.9072 -8.6981 -8.6981 1.6001 1.6001 1.8537 1.8537 1.9002 1.9002 7.0933 7.0933 8.5764 8.5764 9.0580 9.0580 9.0636 9.0636 k = 0.1518-0.0876 0.1239 ( 5553 PWs) bands (ev): -41.9434 -41.9434 -41.9075 -41.9075 -8.6865 -8.6865 1.5401 1.5401 1.8165 1.8165 1.8632 1.8632 7.1354 7.1354 8.5944 8.5944 9.1329 9.1329 9.1392 9.1392 k = 0.1607-0.0928 0.1312 ( 5545 PWs) bands (ev): -41.9431 -41.9431 -41.9078 -41.9078 -8.6743 -8.6743 1.4795 1.4795 1.7786 1.7786 1.8252 1.8252 7.1706 7.1706 8.6131 8.6131 9.2112 9.2112 9.2180 9.2180 k = 0.1696-0.0979 0.1385 ( 5545 PWs) bands (ev): -41.9427 -41.9427 -41.9081 -41.9081 -8.6617 -8.6617 1.4185 1.4185 1.7401 1.7401 1.7866 1.7866 7.1978 7.1978 8.6326 8.6326 9.2925 9.2925 9.2998 9.2998 k = 0.1786-0.1031 0.1458 ( 5553 PWs) bands (ev): -41.9424 -41.9424 -41.9084 -41.9084 -8.6486 -8.6486 1.3574 1.3574 1.7010 1.7010 1.7474 1.7474 7.2159 7.2159 8.6527 8.6527 9.3767 9.3767 9.3847 9.3847 k = 0.1875-0.1083 0.1531 ( 5541 PWs) bands (ev): -41.9420 -41.9420 -41.9087 -41.9087 -8.6351 -8.6351 1.2964 1.2964 1.6616 1.6616 1.7078 1.7078 7.2241 7.2241 8.6734 8.6734 9.4638 9.4638 9.4723 9.4723 k = 0.1964-0.1134 0.1604 ( 5557 PWs) bands (ev): -41.9416 -41.9416 -41.9091 -41.9091 -8.6211 -8.6211 1.2356 1.2356 1.6220 1.6220 1.6680 1.6680 7.2220 7.2220 8.6947 8.6947 9.5536 9.5536 9.5627 9.5627 k = 0.2054-0.1186 0.1677 ( 5557 PWs) bands (ev): -41.9412 -41.9412 -41.9094 -41.9094 -8.6069 -8.6069 1.1754 1.1754 1.5822 1.5822 1.6280 1.6280 7.2093 7.2093 8.7165 8.7165 9.6459 9.6459 9.6556 9.6556 k = 0.2143-0.1237 0.1750 ( 5557 PWs) bands (ev): -41.9408 -41.9408 -41.9098 -41.9098 -8.5923 -8.5923 1.1157 1.1157 1.5425 1.5425 1.5881 1.5881 7.1864 7.1864 8.7387 8.7387 9.7407 9.7407 9.7510 9.7510 k = 0.2232-0.1289 0.1823 ( 5557 PWs) bands (ev): -41.9404 -41.9404 -41.9101 -41.9101 -8.5775 -8.5775 1.0569 1.0569 1.5030 1.5030 1.5483 1.5483 7.1537 7.1537 8.7612 8.7612 9.8379 9.8379 9.8487 9.8487 k = 0.2321-0.1340 0.1895 ( 5557 PWs) bands (ev): -41.9399 -41.9399 -41.9105 -41.9105 -8.5624 -8.5624 0.9990 0.9990 1.4638 1.4638 1.5088 1.5088 7.1121 7.1121 8.7840 8.7840 9.9373 9.9373 9.9487 9.9487 k = 0.2411-0.1392 0.1968 ( 5537 PWs) bands (ev): -41.9395 -41.9395 -41.9109 -41.9109 -8.5472 -8.5472 0.9421 0.9421 1.4249 1.4249 1.4697 1.4697 7.0627 7.0627 8.8070 8.8070 10.0389 10.0389 10.0509 10.0509 k = 0.2500-0.1443 0.2041 ( 5537 PWs) bands (ev): -41.9391 -41.9391 -41.9112 -41.9112 -8.5318 -8.5318 0.8864 0.8864 1.3865 1.3865 1.4311 1.4311 7.0065 7.0065 8.8302 8.8302 10.1426 10.1426 10.1552 10.1552 k = 0.2589-0.1495 0.2114 ( 5537 PWs) bands (ev): -41.9386 -41.9386 -41.9116 -41.9116 -8.5163 -8.5163 0.8320 0.8320 1.3487 1.3487 1.3930 1.3930 6.9447 6.9447 8.8534 8.8534 10.2483 10.2483 10.2615 10.2615 k = 0.2679-0.1546 0.2187 ( 5549 PWs) bands (ev): -41.9382 -41.9382 -41.9120 -41.9120 -8.5009 -8.5009 0.7789 0.7789 1.3116 1.3116 1.3556 1.3556 6.8785 6.8785 8.8767 8.8767 10.3560 10.3560 10.3697 10.3697 k = 0.2768-0.1598 0.2260 ( 5549 PWs) bands (ev): -41.9378 -41.9378 -41.9123 -41.9123 -8.4854 -8.4854 0.7273 0.7273 1.2753 1.2753 1.3191 1.3191 6.8088 6.8088 8.8998 8.8998 10.4656 10.4656 10.4798 10.4798 k = 0.2857-0.1650 0.2333 ( 5533 PWs) bands (ev): -41.9374 -41.9374 -41.9127 -41.9127 -8.4700 -8.4700 0.6772 0.6772 1.2398 1.2398 1.2833 1.2833 6.7368 6.7368 8.9228 8.9228 10.5769 10.5769 10.5917 10.5917 k = 0.2946-0.1701 0.2406 ( 5542 PWs) bands (ev): -41.9370 -41.9370 -41.9130 -41.9130 -8.4546 -8.4546 0.6287 0.6287 1.2053 1.2053 1.2485 1.2485 6.6632 6.6632 8.9456 8.9456 10.6901 10.6901 10.7054 10.7054 k = 0.3036-0.1753 0.2479 ( 5534 PWs) bands (ev): -41.9366 -41.9366 -41.9134 -41.9134 -8.4395 -8.4395 0.5819 0.5819 1.1717 1.1717 1.2148 1.2148 6.5890 6.5890 8.9680 8.9680 10.8049 10.8049 10.8208 10.8208 k = 0.3125-0.1804 0.2552 ( 5534 PWs) bands (ev): -41.9362 -41.9362 -41.9137 -41.9137 -8.4246 -8.4246 0.5367 0.5367 1.1392 1.1392 1.1821 1.1821 6.5147 6.5147 8.9901 8.9901 10.9214 10.9214 10.9378 10.9378 k = 0.3214-0.1856 0.2624 ( 5538 PWs) bands (ev): -41.9358 -41.9358 -41.9140 -41.9140 -8.4099 -8.4099 0.4934 0.4934 1.1079 1.1079 1.1505 1.1505 6.4410 6.4410 9.0118 9.0118 11.0395 11.0395 11.0564 11.0564 k = 0.3304-0.1907 0.2697 ( 5554 PWs) bands (ev): -41.9354 -41.9354 -41.9144 -41.9144 -8.3955 -8.3955 0.4519 0.4519 1.0777 1.0777 1.1201 1.1201 6.3685 6.3685 9.0329 9.0329 11.1591 11.1591 11.1765 11.1765 k = 0.3393-0.1959 0.2770 ( 5550 PWs) bands (ev): -41.9351 -41.9351 -41.9147 -41.9147 -8.3815 -8.3815 0.4122 0.4122 1.0488 1.0488 1.0910 1.0910 6.2977 6.2977 9.0534 9.0534 11.2801 11.2801 11.2981 11.2981 k = 0.3482-0.2010 0.2843 ( 5538 PWs) bands (ev): -41.9347 -41.9347 -41.9150 -41.9150 -8.3680 -8.3680 0.3745 0.3745 1.0212 1.0212 1.0632 1.0632 6.2289 6.2289 9.0733 9.0733 11.4026 11.4026 11.4211 11.4211 k = 0.3571-0.2062 0.2916 ( 5538 PWs) bands (ev): -41.9344 -41.9344 -41.9153 -41.9153 -8.3549 -8.3549 0.3387 0.3387 0.9950 0.9950 1.0368 1.0368 6.1625 6.1625 9.0925 9.0925 11.5263 11.5263 11.5454 11.5454 k = 0.3661-0.2114 0.2989 ( 5538 PWs) bands (ev): -41.9341 -41.9341 -41.9155 -41.9155 -8.3423 -8.3423 0.3049 0.3049 0.9701 0.9701 1.0117 1.0117 6.0989 6.0989 9.1108 9.1108 11.6512 11.6512 11.6709 11.6709 k = 0.3750-0.2165 0.3062 ( 5530 PWs) bands (ev): -41.9337 -41.9337 -41.9158 -41.9158 -8.3302 -8.3302 0.2732 0.2732 0.9466 0.9466 0.9881 0.9881 6.0383 6.0383 9.1283 9.1283 11.7772 11.7772 11.7974 11.7974 k = 0.3839-0.2217 0.3135 ( 5534 PWs) bands (ev): -41.9335 -41.9335 -41.9160 -41.9160 -8.3188 -8.3188 0.2435 0.2435 0.9246 0.9246 0.9660 0.9660 5.9810 5.9810 9.1449 9.1449 11.9040 11.9040 11.9249 11.9249 k = 0.3929-0.2268 0.3208 ( 5538 PWs) bands (ev): -41.9332 -41.9332 -41.9163 -41.9163 -8.3080 -8.3080 0.2159 0.2159 0.9042 0.9042 0.9454 0.9454 5.9272 5.9272 9.1604 9.1604 12.0316 12.0316 12.0532 12.0532 k = 0.4018-0.2320 0.3281 ( 5538 PWs) bands (ev): -41.9329 -41.9329 -41.9165 -41.9165 -8.2980 -8.2980 0.1904 0.1904 0.8852 0.8852 0.9263 0.9263 5.8771 5.8771 9.1750 9.1750 12.1595 12.1595 12.1819 12.1819 k = 0.4107-0.2371 0.3353 ( 5542 PWs) bands (ev): -41.9327 -41.9327 -41.9167 -41.9167 -8.2886 -8.2886 0.1671 0.1671 0.8678 0.8678 0.9088 0.9088 5.8308 5.8308 9.1885 9.1885 12.2876 12.2876 12.3107 12.3107 k = 0.4196-0.2423 0.3426 ( 5534 PWs) bands (ev): -41.9325 -41.9325 -41.9169 -41.9169 -8.2800 -8.2800 0.1459 0.1459 0.8520 0.8520 0.8929 0.8929 5.7885 5.7885 9.2008 9.2008 12.4152 12.4152 12.4392 12.4392 k = 0.4286-0.2474 0.3499 ( 5530 PWs) bands (ev): -41.9323 -41.9323 -41.9170 -41.9170 -8.2723 -8.2723 0.1269 0.1269 0.8378 0.8378 0.8786 0.8786 5.7504 5.7504 9.2120 9.2120 12.5417 12.5417 12.5667 12.5667 k = 0.4375-0.2526 0.3572 ( 5530 PWs) bands (ev): -41.9321 -41.9321 -41.9172 -41.9172 -8.2653 -8.2653 0.1101 0.1101 0.8252 0.8252 0.8659 0.8659 5.7165 5.7165 9.2219 9.2219 12.6662 12.6662 12.6923 12.6923 k = 0.4464-0.2577 0.3645 ( 5538 PWs) bands (ev): -41.9320 -41.9320 -41.9173 -41.9173 -8.2593 -8.2593 0.0955 0.0955 0.8143 0.8143 0.8549 0.8549 5.6869 5.6869 9.2306 9.2306 12.7873 12.7873 12.8147 12.8147 k = 0.4554-0.2629 0.3718 ( 5530 PWs) bands (ev): -41.9318 -41.9318 -41.9174 -41.9174 -8.2541 -8.2541 0.0832 0.0832 0.8050 0.8050 0.8456 0.8456 5.6618 5.6618 9.2380 9.2380 12.9029 12.9029 12.9318 12.9318 k = 0.4643-0.2681 0.3791 ( 5526 PWs) bands (ev): -41.9317 -41.9317 -41.9175 -41.9175 -8.2498 -8.2498 0.0730 0.0730 0.7974 0.7974 0.8379 0.8379 5.6411 5.6411 9.2441 9.2441 13.0103 13.0103 13.0408 13.0408 k = 0.4732-0.2732 0.3864 ( 5526 PWs) bands (ev): -41.9316 -41.9316 -41.9176 -41.9176 -8.2465 -8.2465 0.0651 0.0651 0.7915 0.7915 0.8320 0.8320 5.6250 5.6250 9.2489 9.2489 13.1049 13.1049 13.1373 13.1373 k = 0.4821-0.2784 0.3937 ( 5514 PWs) bands (ev): -41.9316 -41.9316 -41.9176 -41.9176 -8.2441 -8.2441 0.0595 0.0595 0.7872 0.7872 0.8277 0.8277 5.6135 5.6135 9.2523 9.2523 13.1809 13.1809 13.2151 13.2151 k = 0.4911-0.2835 0.4010 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2426 -8.2426 0.0561 0.0561 0.7847 0.7847 0.8251 0.8251 5.6065 5.6065 9.2544 9.2544 13.2310 13.2310 13.2666 13.2666 k = 0.5000-0.2887 0.4082 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2422 -8.2422 0.0550 0.0550 0.7838 0.7838 0.8243 0.8243 5.6042 5.6042 9.2551 9.2551 13.2487 13.2487 13.2848 13.2848 k = 0.5000-0.2887 0.4082 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2422 -8.2422 0.0550 0.0550 0.7838 0.7838 0.8243 0.8243 5.6042 5.6042 9.2551 9.2551 13.2487 13.2487 13.2848 13.2848 k = 0.5000-0.2784 0.4155 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2421 -8.2421 0.0555 0.0555 0.7829 0.7829 0.8233 0.8233 5.6085 5.6085 9.2576 9.2576 13.2391 13.2391 13.2791 13.2791 k = 0.5000-0.2681 0.4228 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2420 -8.2420 0.0570 0.0570 0.7800 0.7800 0.8205 0.8205 5.6214 5.6214 9.2652 9.2652 13.1978 13.1978 13.2756 13.2756 k = 0.5000-0.2577 0.4301 ( 5516 PWs) bands (ev): -41.9314 -41.9314 -41.9178 -41.9178 -8.2418 -8.2418 0.0594 0.0594 0.7753 0.7753 0.8158 0.8158 5.6428 5.6428 9.2779 9.2779 13.1230 13.1230 13.2789 13.2789 k = 0.5000-0.2474 0.4374 ( 5512 PWs) bands (ev): -41.9314 -41.9314 -41.9178 -41.9178 -8.2416 -8.2416 0.0629 0.0629 0.7686 0.7686 0.8095 0.8095 5.6726 5.6726 9.2956 9.2956 13.0219 13.0219 13.2860 13.2860 k = 0.5000-0.2371 0.4447 ( 5514 PWs) bands (ev): -41.9313 -41.9313 -41.9179 -41.9179 -8.2413 -8.2413 0.0673 0.0673 0.7600 0.7600 0.8017 0.8017 5.7106 5.7106 9.3184 9.3184 12.8997 12.8997 13.2958 13.2958 k = 0.5000-0.2268 0.4520 ( 5518 PWs) bands (ev): -41.9311 -41.9311 -41.9181 -41.9181 -8.2409 -8.2409 0.0727 0.0727 0.7496 0.7496 0.7925 0.7925 5.7566 5.7566 9.3461 9.3461 12.7608 12.7608 13.3080 13.3080 k = 0.5000-0.2165 0.4593 ( 5530 PWs) bands (ev): -41.9310 -41.9310 -41.9182 -41.9182 -8.2405 -8.2405 0.0791 0.0791 0.7374 0.7374 0.7821 0.7821 5.8104 5.8104 9.3787 9.3787 12.6088 12.6088 13.3224 13.3224 k = 0.5000-0.2062 0.4666 ( 5536 PWs) bands (ev): -41.9309 -41.9309 -41.9184 -41.9184 -8.2401 -8.2401 0.0864 0.0864 0.7236 0.7236 0.7707 0.7707 5.8716 5.8716 9.4162 9.4162 12.4469 12.4469 13.3390 13.3390 k = 0.5000-0.1959 0.4739 ( 5532 PWs) bands (ev): -41.9307 -41.9307 -41.9185 -41.9185 -8.2396 -8.2396 0.0946 0.0946 0.7083 0.7083 0.7582 0.7582 5.9399 5.9399 9.4584 9.4584 12.2774 12.2774 13.3569 13.3569 k = 0.5000-0.1856 0.4811 ( 5538 PWs) bands (ev): -41.9305 -41.9305 -41.9187 -41.9187 -8.2390 -8.2390 0.1037 0.1037 0.6920 0.6920 0.7448 0.7448 6.0150 6.0150 9.5055 9.5055 12.1024 12.1024 13.3286 13.3286 k = 0.5000-0.1753 0.4884 ( 5544 PWs) bands (ev): -41.9303 -41.9303 -41.9190 -41.9190 -8.2384 -8.2384 0.1138 0.1138 0.6747 0.6747 0.7306 0.7306 6.0965 6.0965 9.5571 9.5571 11.9234 11.9234 13.2062 13.2062 k = 0.5000-0.1650 0.4957 ( 5532 PWs) bands (ev): -41.9300 -41.9300 -41.9192 -41.9192 -8.2378 -8.2378 0.1247 0.1247 0.6568 0.6568 0.7154 0.7154 6.1840 6.1840 9.6133 9.6133 11.7418 11.7418 13.0794 13.0794 k = 0.5000-0.1546 0.5030 ( 5540 PWs) bands (ev): -41.9298 -41.9298 -41.9195 -41.9195 -8.2372 -8.2372 0.1364 0.1364 0.6386 0.6386 0.6995 0.6995 6.2771 6.2771 9.6741 9.6741 11.5587 11.5587 12.9508 12.9508 k = 0.5000-0.1443 0.5103 ( 5532 PWs) bands (ev): -41.9295 -41.9295 -41.9197 -41.9197 -8.2366 -8.2366 0.1490 0.1490 0.6203 0.6203 0.6829 0.6829 6.3753 6.3753 9.7391 9.7391 11.3752 11.3752 12.8209 12.8209 k = 0.5000-0.1340 0.5176 ( 5536 PWs) bands (ev): -41.9292 -41.9292 -41.9200 -41.9200 -8.2360 -8.2360 0.1624 0.1624 0.6022 0.6022 0.6656 0.6656 6.4781 6.4781 9.8085 9.8085 11.1921 11.1921 12.6902 12.6902 k = 0.5000-0.1237 0.5249 ( 5528 PWs) bands (ev): -41.9289 -41.9289 -41.9203 -41.9203 -8.2353 -8.2353 0.1766 0.1766 0.5844 0.5844 0.6476 0.6476 6.5849 6.5849 9.8821 9.8821 11.0103 11.0103 12.5590 12.5590 k = 0.5000-0.1134 0.5322 ( 5528 PWs) bands (ev): -41.9286 -41.9286 -41.9206 -41.9206 -8.2347 -8.2347 0.1914 0.1914 0.5672 0.5672 0.6292 0.6292 6.6952 6.6952 9.9597 9.9597 10.8307 10.8307 12.4277 12.4277 k = 0.5000-0.1031 0.5395 ( 5534 PWs) bands (ev): -41.9283 -41.9283 -41.9209 -41.9209 -8.2342 -8.2342 0.2070 0.2070 0.5507 0.5507 0.6103 0.6103 6.8081 6.8081 10.0413 10.0413 10.6542 10.6542 12.2965 12.2965 k = 0.5000-0.0928 0.5468 ( 5526 PWs) bands (ev): -41.9280 -41.9280 -41.9213 -41.9213 -8.2336 -8.2336 0.2232 0.2232 0.5351 0.5351 0.5912 0.5912 6.9228 6.9228 10.1267 10.1267 10.4818 10.4818 12.1658 12.1658 k = 0.5000-0.0825 0.5541 ( 5538 PWs) bands (ev): -41.9276 -41.9276 -41.9216 -41.9216 -8.2331 -8.2331 0.2400 0.2400 0.5205 0.5205 0.5719 0.5719 7.0381 7.0381 10.2158 10.2158 10.3148 10.3148 12.0358 12.0358 k = 0.5000-0.0722 0.5613 ( 5530 PWs) bands (ev): -41.9273 -41.9273 -41.9220 -41.9220 -8.2326 -8.2326 0.2573 0.2573 0.5068 0.5068 0.5527 0.5527 7.1525 7.1525 10.1544 10.1544 10.3086 10.3086 11.9068 11.9068 k = 0.5000-0.0619 0.5686 ( 5530 PWs) bands (ev): -41.9269 -41.9269 -41.9223 -41.9223 -8.2322 -8.2322 0.2751 0.2751 0.4940 0.4940 0.5340 0.5340 7.2642 7.2642 10.0030 10.0030 10.4048 10.4048 11.7789 11.7789 k = 0.5000-0.0515 0.5759 ( 5538 PWs) bands (ev): -41.9265 -41.9265 -41.9227 -41.9227 -8.2318 -8.2318 0.2933 0.2933 0.4815 0.4815 0.5165 0.5165 7.3706 7.3706 9.8629 9.8629 10.5044 10.5044 11.6524 11.6524 k = 0.5000-0.0412 0.5832 ( 5538 PWs) bands (ev): -41.9262 -41.9262 -41.9231 -41.9231 -8.2315 -8.2315 0.3117 0.3117 0.4684 0.4684 0.5014 0.5014 7.4684 7.4684 9.7375 9.7375 10.6071 10.6071 11.5275 11.5275 k = 0.5000-0.0309 0.5905 ( 5530 PWs) bands (ev): -41.9258 -41.9258 -41.9235 -41.9235 -8.2313 -8.2313 0.3300 0.3300 0.4537 0.4537 0.4899 0.4899 7.5533 7.5533 9.6311 9.6311 10.7130 10.7130 11.4044 11.4044 k = 0.5000-0.0206 0.5978 ( 5530 PWs) bands (ev): -41.9254 -41.9254 -41.9238 -41.9238 -8.2311 -8.2311 0.3478 0.3478 0.4380 0.4380 0.4822 0.4822 7.6201 7.6201 9.5490 9.5490 10.8218 10.8218 11.2832 11.2832 k = 0.5000-0.0103 0.6051 ( 5534 PWs) bands (ev): -41.9250 -41.9250 -41.9242 -41.9242 -8.2310 -8.2310 0.3633 0.3633 0.4233 0.4233 0.4780 0.4780 7.6632 7.6632 9.4967 9.4967 10.9333 10.9333 11.1643 11.1643 k = 0.5000 0.0000 0.6124 ( 5540 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2310 -8.2310 0.3708 0.3708 0.4161 0.4161 0.4766 0.4766 7.6781 7.6781 9.4787 9.4787 11.0442 11.0442 11.0509 11.0509 k = 0.5000 0.0000 0.6124 ( 5540 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2310 -8.2310 0.3708 0.3708 0.4161 0.4161 0.4766 0.4766 7.6781 7.6781 9.4787 9.4787 11.0442 11.0442 11.0509 11.0509 k = 0.4938 0.0108 0.6124 ( 5534 PWs) bands (ev): -41.9249 -41.9249 -41.9243 -41.9243 -8.2311 -8.2311 0.3641 0.3641 0.4102 0.4102 0.4907 0.4907 7.6712 7.6712 9.4861 9.4861 10.9706 10.9706 11.1287 11.1287 k = 0.4875 0.0217 0.6124 ( 5534 PWs) bands (ev): -41.9251 -41.9251 -41.9241 -41.9241 -8.2315 -8.2315 0.3514 0.3514 0.3948 0.3948 0.5232 0.5232 7.6504 7.6504 9.5084 9.5084 10.9015 10.9015 11.2102 11.2102 k = 0.4813 0.0325 0.6124 ( 5536 PWs) bands (ev): -41.9254 -41.9254 -41.9239 -41.9239 -8.2320 -8.2320 0.3367 0.3367 0.3775 0.3775 0.5622 0.5622 7.6167 7.6167 9.5453 9.5453 10.8399 10.8399 11.2921 11.2921 k = 0.4750 0.0433 0.6124 ( 5536 PWs) bands (ev): -41.9256 -41.9256 -41.9236 -41.9236 -8.2327 -8.2327 0.3209 0.3209 0.3610 0.3610 0.6037 0.6037 7.5717 7.5717 9.5955 9.5955 10.7858 10.7858 11.3744 11.3744 k = 0.4688 0.0541 0.6124 ( 5538 PWs) bands (ev): -41.9258 -41.9258 -41.9234 -41.9234 -8.2335 -8.2335 0.3045 0.3045 0.3462 0.3462 0.6464 0.6464 7.5175 7.5175 9.6572 9.6572 10.7394 10.7394 11.4569 11.4569 k = 0.4625 0.0650 0.6124 ( 5538 PWs) bands (ev): -41.9260 -41.9260 -41.9232 -41.9232 -8.2345 -8.2345 0.2878 0.2878 0.3332 0.3332 0.6895 0.6895 7.4564 7.4564 9.7278 9.7278 10.7010 10.7010 11.5397 11.5397 k = 0.4562 0.0758 0.6124 ( 5541 PWs) bands (ev): -41.9262 -41.9262 -41.9230 -41.9230 -8.2355 -8.2355 0.2712 0.2712 0.3216 0.3216 0.7324 0.7324 7.3906 7.3906 9.8047 9.8047 10.6714 10.6714 11.6226 11.6226 k = 0.4500 0.0866 0.6124 ( 5527 PWs) bands (ev): -41.9264 -41.9264 -41.9228 -41.9228 -8.2365 -8.2365 0.2552 0.2552 0.3112 0.3112 0.7746 0.7746 7.3222 7.3222 9.8845 9.8845 10.6523 10.6523 11.7057 11.7057 k = 0.4437 0.0974 0.6124 ( 5532 PWs) bands (ev): -41.9266 -41.9266 -41.9227 -41.9227 -8.2376 -8.2376 0.2401 0.2401 0.3020 0.3020 0.8156 0.8156 7.2531 7.2531 9.9631 9.9631 10.6462 10.6462 11.7887 11.7887 k = 0.4375 0.1083 0.6124 ( 5531 PWs) bands (ev): -41.9267 -41.9267 -41.9225 -41.9225 -8.2387 -8.2387 0.2259 0.2259 0.2938 0.2938 0.8551 0.8551 7.1850 7.1850 10.0353 10.0353 10.6568 10.6568 11.8717 11.8717 k = 0.4313 0.1191 0.6124 ( 5538 PWs) bands (ev): -41.9269 -41.9269 -41.9224 -41.9224 -8.2397 -8.2397 0.2128 0.2128 0.2865 0.2865 0.8925 0.8925 7.1193 7.1193 10.0959 10.0959 10.6883 10.6883 11.9545 11.9545 k = 0.4250 0.1299 0.6124 ( 5535 PWs) bands (ev): -41.9270 -41.9270 -41.9222 -41.9222 -8.2407 -8.2407 0.2009 0.2009 0.2800 0.2800 0.9275 0.9275 7.0573 7.0573 10.1412 10.1412 10.7433 10.7433 12.0370 12.0370 k = 0.4188 0.1407 0.6124 ( 5535 PWs) bands (ev): -41.9271 -41.9271 -41.9221 -41.9221 -8.2416 -8.2416 0.1903 0.1903 0.2743 0.2743 0.9596 0.9596 7.0000 7.0000 10.1712 10.1712 10.8211 10.8211 12.1191 12.1191 k = 0.4125 0.1516 0.6124 ( 5535 PWs) bands (ev): -41.9272 -41.9272 -41.9220 -41.9220 -8.2425 -8.2425 0.1811 0.1811 0.2694 0.2694 0.9883 0.9883 6.9485 6.9485 10.1889 10.1889 10.9178 10.9178 12.2004 12.2004 k = 0.4062 0.1624 0.6124 ( 5529 PWs) bands (ev): -41.9273 -41.9273 -41.9220 -41.9220 -8.2432 -8.2432 0.1732 0.1732 0.2653 0.2653 1.0134 1.0134 6.9035 6.9035 10.1983 10.1983 11.0287 11.0287 12.2805 12.2805 k = 0.4000 0.1732 0.6124 ( 5527 PWs) bands (ev): -41.9274 -41.9274 -41.9219 -41.9219 -8.2438 -8.2438 0.1667 0.1667 0.2620 0.2620 1.0345 1.0345 6.8657 6.8657 10.2027 10.2027 11.1499 11.1499 12.2826 12.2826 k = 0.3937 0.1840 0.6124 ( 5530 PWs) bands (ev): -41.9274 -41.9274 -41.9218 -41.9218 -8.2443 -8.2443 0.1616 0.1616 0.2594 0.2594 1.0512 1.0512 6.8357 6.8357 10.2044 10.2044 11.2783 11.2783 12.1367 12.1367 k = 0.3875 0.1949 0.6124 ( 5530 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2447 -8.2447 0.1580 0.1580 0.2575 0.2575 1.0633 1.0633 6.8140 6.8140 10.2048 10.2048 11.4117 11.4117 11.9912 11.9912 k = 0.3812 0.2057 0.6124 ( 5529 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2449 -8.2449 0.1558 0.1558 0.2564 0.2564 1.0707 1.0707 6.8008 6.8008 10.2048 10.2048 11.5466 11.5466 11.8493 11.8493 k = 0.3750 0.2165 0.6124 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.3750 0.2165 0.6124 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.3686 0.2128 0.6020 ( 5528 PWs) bands (ev): -41.9271 -41.9271 -41.9222 -41.9222 -8.2469 -8.2469 0.1185 0.1185 0.2755 0.2755 1.0992 1.0992 6.8828 6.8828 10.2663 10.2663 11.5927 11.5927 11.6539 11.6539 k = 0.3623 0.2092 0.5916 ( 5530 PWs) bands (ev): -41.9267 -41.9267 -41.9226 -41.9226 -8.2493 -8.2493 0.0833 0.0833 0.2966 0.2966 1.1261 1.1261 6.9685 6.9685 10.3108 10.3108 11.5583 11.5583 11.5686 11.5686 k = 0.3559 0.2055 0.5812 ( 5528 PWs) bands (ev): -41.9263 -41.9263 -41.9230 -41.9230 -8.2521 -8.2521 0.0501 0.0501 0.3191 0.3191 1.1538 1.1538 7.0534 7.0534 10.3322 10.3322 11.4757 11.4757 11.5651 11.5651 k = 0.3496 0.2018 0.5709 ( 5522 PWs) bands (ev): -41.9258 -41.9258 -41.9235 -41.9235 -8.2554 -8.2554 0.0194 0.0194 0.3428 0.3428 1.1824 1.1824 7.1372 7.1372 10.3270 10.3270 11.3910 11.3910 11.6010 11.6010 k = 0.3432 0.1982 0.5605 ( 5522 PWs) bands (ev): -41.9254 -41.9254 -41.9239 -41.9239 -8.2592 -8.2592 -0.0088 -0.0088 0.3676 0.3676 1.2116 1.2116 7.2200 7.2200 10.2964 10.2964 11.3091 11.3091 11.6706 11.6706 k = 0.3369 0.1945 0.5501 ( 5522 PWs) bands (ev): -41.9249 -41.9249 -41.9244 -41.9244 -8.2634 -8.2634 -0.0340 -0.0340 0.3934 0.3934 1.2415 1.2415 7.3017 7.3017 10.2443 10.2443 11.2302 11.2302 11.7697 11.7697 k = 0.3305 0.1908 0.5397 ( 5520 PWs) bands (ev): -41.9249 -41.9249 -41.9245 -41.9245 -8.2682 -8.2682 -0.0562 -0.0562 0.4204 0.4204 1.2719 1.2719 7.3821 7.3821 10.1763 10.1763 11.1545 11.1545 11.8890 11.8890 k = 0.3242 0.1871 0.5293 ( 5520 PWs) bands (ev): -41.9254 -41.9254 -41.9240 -41.9240 -8.2735 -8.2735 -0.0753 -0.0753 0.4484 0.4484 1.3029 1.3029 7.4614 7.4614 10.0969 10.0969 11.0822 11.0822 11.7900 11.7900 k = 0.3178 0.1835 0.5190 ( 5516 PWs) bands (ev): -41.9259 -41.9259 -41.9235 -41.9235 -8.2794 -8.2794 -0.0911 -0.0911 0.4774 0.4774 1.3342 1.3342 7.5395 7.5395 10.0098 10.0098 11.0134 11.0134 11.6911 11.6911 k = 0.3114 0.1798 0.5086 ( 5526 PWs) bands (ev): -41.9264 -41.9264 -41.9230 -41.9230 -8.2859 -8.2859 -0.1034 -0.1034 0.5075 0.5075 1.3659 1.3659 7.6165 7.6165 9.9176 9.9176 10.9483 10.9483 11.5925 11.5925 k = 0.3051 0.1761 0.4982 ( 5534 PWs) bands (ev): -41.9270 -41.9270 -41.9225 -41.9225 -8.2929 -8.2929 -0.1123 -0.1123 0.5386 0.5386 1.3978 1.3978 7.6923 7.6923 9.8222 9.8222 10.8871 10.8871 11.4762 11.4762 k = 0.2987 0.1725 0.4878 ( 5534 PWs) bands (ev): -41.9275 -41.9275 -41.9220 -41.9220 -8.3005 -8.3005 -0.1176 -0.1176 0.5707 0.5707 1.4300 1.4300 7.7671 7.7671 9.7248 9.7248 10.8299 10.8299 11.3573 11.3573 k = 0.2924 0.1688 0.4774 ( 5524 PWs) bands (ev): -41.9280 -41.9280 -41.9215 -41.9215 -8.3087 -8.3087 -0.1192 -0.1192 0.6038 0.6038 1.4622 1.4622 7.8407 7.8407 9.6265 9.6265 10.7768 10.7768 11.2401 11.2401 k = 0.2860 0.1651 0.4671 ( 5528 PWs) bands (ev): -41.9286 -41.9286 -41.9209 -41.9209 -8.3175 -8.3175 -0.1172 -0.1172 0.6379 0.6379 1.4944 1.4944 7.9133 7.9133 9.5277 9.5277 10.7279 10.7279 11.1247 11.1247 k = 0.2797 0.1615 0.4567 ( 5524 PWs) bands (ev): -41.9292 -41.9292 -41.9204 -41.9204 -8.3269 -8.3269 -0.1114 -0.1114 0.6729 0.6729 1.5266 1.5266 7.9849 7.9849 9.4291 9.4291 10.6834 10.6834 11.0111 11.0111 k = 0.2733 0.1578 0.4463 ( 5536 PWs) bands (ev): -41.9297 -41.9297 -41.9199 -41.9199 -8.3368 -8.3368 -0.1018 -0.1018 0.7089 0.7089 1.5587 1.5587 8.0553 8.0553 9.3310 9.3310 10.6434 10.6434 10.8996 10.8996 k = 0.2669 0.1541 0.4359 ( 5536 PWs) bands (ev): -41.9303 -41.9303 -41.9194 -41.9194 -8.3473 -8.3473 -0.0885 -0.0885 0.7458 0.7458 1.5905 1.5905 8.1247 8.1247 9.2337 9.2337 10.6081 10.6081 10.7900 10.7900 k = 0.2606 0.1505 0.4255 ( 5536 PWs) bands (ev): -41.9309 -41.9309 -41.9188 -41.9188 -8.3583 -8.3583 -0.0714 -0.0714 0.7835 0.7835 1.6220 1.6220 8.1929 8.1929 9.1375 9.1375 10.5774 10.5774 10.6826 10.6826 k = 0.2542 0.1468 0.4152 ( 5536 PWs) bands (ev): -41.9314 -41.9314 -41.9183 -41.9183 -8.3698 -8.3698 -0.0505 -0.0505 0.8222 0.8222 1.6531 1.6531 8.2597 8.2597 9.0426 9.0426 10.5516 10.5516 10.5772 10.5772 k = 0.2479 0.1431 0.4048 ( 5536 PWs) bands (ev): -41.9320 -41.9320 -41.9178 -41.9178 -8.3818 -8.3818 -0.0259 -0.0259 0.8616 0.8616 1.6837 1.6837 8.3250 8.3250 8.9494 8.9494 10.4741 10.4741 10.5307 10.5307 k = 0.2415 0.1394 0.3944 ( 5536 PWs) bands (ev): -41.9326 -41.9326 -41.9172 -41.9172 -8.3942 -8.3942 0.0024 0.0024 0.9019 0.9019 1.7138 1.7138 8.3881 8.3881 8.8584 8.8584 10.3732 10.3732 10.5143 10.5143 k = 0.2352 0.1358 0.3840 ( 5532 PWs) bands (ev): -41.9332 -41.9332 -41.9167 -41.9167 -8.4071 -8.4071 0.0344 0.0344 0.9429 0.9429 1.7433 1.7433 8.4479 8.4479 8.7707 8.7707 10.2746 10.2746 10.4560 10.4560 k = 0.2288 0.1321 0.3737 ( 5536 PWs) bands (ev): -41.9337 -41.9337 -41.9162 -41.9162 -8.4203 -8.4203 0.0701 0.0701 0.9846 0.9846 1.7721 1.7721 8.4993 8.4993 8.6912 8.6912 10.1783 10.1783 10.3674 10.3674 k = 0.2225 0.1284 0.3633 ( 5534 PWs) bands (ev): -41.9343 -41.9343 -41.9156 -41.9156 -8.4339 -8.4339 0.1092 0.1092 1.0270 1.0270 1.8001 1.8001 8.5177 8.5177 8.6446 8.6446 10.0843 10.0843 10.2796 10.2796 k = 0.2161 0.1248 0.3529 ( 5528 PWs) bands (ev): -41.9349 -41.9349 -41.9151 -41.9151 -8.4478 -8.4478 0.1519 0.1519 1.0700 1.0700 1.8274 1.8274 8.4678 8.4678 8.6657 8.6657 9.9927 9.9927 10.1928 10.1928 k = 0.2097 0.1211 0.3425 ( 5528 PWs) bands (ev): -41.9355 -41.9355 -41.9146 -41.9146 -8.4619 -8.4619 0.1980 0.1980 1.1135 1.1135 1.8538 1.8538 8.3916 8.3916 8.7124 8.7124 9.9036 9.9036 10.1073 10.1073 k = 0.2034 0.1174 0.3321 ( 5528 PWs) bands (ev): -41.9360 -41.9360 -41.9141 -41.9141 -8.4763 -8.4763 0.2474 0.2474 1.1576 1.1576 1.8793 1.8793 8.3110 8.3110 8.7624 8.7624 9.8169 9.8169 10.0231 10.0231 k = 0.1970 0.1138 0.3218 ( 5536 PWs) bands (ev): -41.9366 -41.9366 -41.9136 -41.9136 -8.4908 -8.4908 0.3001 0.3001 1.2020 1.2020 1.9038 1.9038 8.2300 8.2300 8.8115 8.8115 9.7326 9.7326 9.9401 9.9401 k = 0.1907 0.1101 0.3114 ( 5544 PWs) bands (ev): -41.9371 -41.9371 -41.9131 -41.9131 -8.5055 -8.5055 0.3558 0.3558 1.2469 1.2469 1.9274 1.9274 8.1497 8.1497 8.8581 8.8581 9.6509 9.6509 9.8585 9.8585 k = 0.1843 0.1064 0.3010 ( 5544 PWs) bands (ev): -41.9377 -41.9377 -41.9126 -41.9126 -8.5202 -8.5202 0.4145 0.4145 1.2920 1.2920 1.9500 1.9500 8.0704 8.0704 8.9013 8.9013 9.5716 9.5716 9.7783 9.7783 k = 0.1780 0.1027 0.2906 ( 5548 PWs) bands (ev): -41.9382 -41.9382 -41.9121 -41.9121 -8.5350 -8.5350 0.4761 0.4761 1.3373 1.3373 1.9715 1.9715 7.9922 7.9922 8.9406 8.9406 9.4950 9.4950 9.6995 9.6995 k = 0.1716 0.0991 0.2802 ( 5550 PWs) bands (ev): -41.9387 -41.9387 -41.9117 -41.9117 -8.5497 -8.5497 0.5403 0.5403 1.3828 1.3828 1.9920 1.9920 7.9152 7.9152 8.9753 8.9753 9.4208 9.4208 9.6223 9.6223 k = 0.1653 0.0954 0.2699 ( 5558 PWs) bands (ev): -41.9393 -41.9393 -41.9112 -41.9112 -8.5644 -8.5644 0.6072 0.6072 1.4282 1.4282 2.0115 2.0115 7.8395 7.8395 9.0048 9.0048 9.3493 9.3493 9.5467 9.5467 k = 0.1589 0.0917 0.2595 ( 5547 PWs) bands (ev): -41.9398 -41.9398 -41.9108 -41.9108 -8.5790 -8.5790 0.6763 0.6763 1.4736 1.4736 2.0299 2.0299 7.7649 7.7649 9.0286 9.0286 9.2803 9.2803 9.4727 9.4727 k = 0.1525 0.0881 0.2491 ( 5543 PWs) bands (ev): -41.9402 -41.9402 -41.9103 -41.9103 -8.5934 -8.5934 0.7477 0.7477 1.5189 1.5189 2.0473 2.0473 7.6914 7.6914 9.0462 9.0462 9.2139 9.2139 9.4004 9.4004 k = 0.1462 0.0844 0.2387 ( 5537 PWs) bands (ev): -41.9407 -41.9407 -41.9099 -41.9099 -8.6076 -8.6076 0.8211 0.8211 1.5638 1.5638 2.0636 2.0636 7.6191 7.6191 9.0570 9.0570 9.1502 9.1502 9.3299 9.3299 k = 0.1398 0.0807 0.2283 ( 5539 PWs) bands (ev): -41.9412 -41.9412 -41.9095 -41.9095 -8.6215 -8.6215 0.8962 0.8962 1.6084 1.6084 2.0789 2.0789 7.5478 7.5478 9.0608 9.0608 9.0890 9.0890 9.2613 9.2613 k = 0.1335 0.0771 0.2180 ( 5547 PWs) bands (ev): -41.9416 -41.9416 -41.9091 -41.9091 -8.6352 -8.6352 0.9728 0.9728 1.6524 1.6524 2.0932 2.0932 7.4775 7.4775 9.0306 9.0306 9.0573 9.0573 9.1947 9.1947 k = 0.1271 0.0734 0.2076 ( 5561 PWs) bands (ev): -41.9421 -41.9421 -41.9087 -41.9087 -8.6485 -8.6485 1.0507 1.0507 1.6958 1.6958 2.1065 2.1065 7.4081 7.4081 8.9748 8.9748 9.0465 9.0465 9.1301 9.1301 k = 0.1208 0.0697 0.1972 ( 5561 PWs) bands (ev): -41.9425 -41.9425 -41.9083 -41.9083 -8.6615 -8.6615 1.1296 1.1296 1.7383 1.7383 2.1189 2.1189 7.3396 7.3396 8.9216 8.9216 9.0286 9.0286 9.0678 9.0678 k = 0.1144 0.0661 0.1868 ( 5551 PWs) bands (ev): -41.9429 -41.9429 -41.9080 -41.9080 -8.6740 -8.6740 1.2091 1.2091 1.7800 1.7800 2.1304 2.1304 7.2719 7.2719 8.8711 8.8711 9.0021 9.0021 9.0097 9.0097 k = 0.1081 0.0624 0.1764 ( 5551 PWs) bands (ev): -41.9433 -41.9433 -41.9077 -41.9077 -8.6861 -8.6861 1.2889 1.2889 1.8206 1.8206 2.1410 2.1410 7.2052 7.2052 8.8233 8.8233 8.9487 8.9487 8.9747 8.9747 k = 0.1017 0.0587 0.1661 ( 5555 PWs) bands (ev): -41.9436 -41.9436 -41.9073 -41.9073 -8.6976 -8.6976 1.3686 1.3686 1.8600 1.8600 2.1508 2.1508 7.1393 7.1393 8.7782 8.7782 8.8934 8.8934 8.9389 8.9389 k = 0.0953 0.0550 0.1557 ( 5555 PWs) bands (ev): -41.9440 -41.9440 -41.9070 -41.9070 -8.7087 -8.7087 1.4479 1.4479 1.8980 1.8980 2.1598 2.1598 7.0744 7.0744 8.7358 8.7358 8.8405 8.8405 8.8991 8.8991 k = 0.0890 0.0514 0.1453 ( 5559 PWs) bands (ev): -41.9443 -41.9443 -41.9068 -41.9068 -8.7192 -8.7192 1.5262 1.5262 1.9345 1.9345 2.1682 2.1682 7.0106 7.0106 8.6961 8.6961 8.7901 8.7901 8.8561 8.8561 k = 0.0826 0.0477 0.1349 ( 5559 PWs) bands (ev): -41.9446 -41.9446 -41.9065 -41.9065 -8.7291 -8.7291 1.6031 1.6031 1.9693 1.9693 2.1758 2.1758 6.9480 6.9480 8.6591 8.6591 8.7426 8.7426 8.8111 8.8111 k = 0.0763 0.0440 0.1246 ( 5569 PWs) bands (ev): -41.9449 -41.9449 -41.9062 -41.9062 -8.7384 -8.7384 1.6779 1.6779 2.0023 2.0023 2.1829 2.1829 6.8870 6.8870 8.6249 8.6249 8.6979 8.6979 8.7652 8.7652 k = 0.0699 0.0404 0.1142 ( 5589 PWs) bands (ev): -41.9452 -41.9452 -41.9060 -41.9060 -8.7470 -8.7470 1.7502 1.7502 2.0334 2.0334 2.1895 2.1895 6.8278 6.8278 8.5933 8.5933 8.6563 8.6563 8.7193 8.7193 k = 0.0636 0.0367 0.1038 ( 5589 PWs) bands (ev): -41.9454 -41.9454 -41.9058 -41.9058 -8.7550 -8.7550 1.8192 1.8192 2.0623 2.0623 2.1956 2.1956 6.7708 6.7708 8.5645 8.5645 8.6177 8.6177 8.6746 8.6746 k = 0.0572 0.0330 0.0934 ( 5581 PWs) bands (ev): -41.9457 -41.9457 -41.9056 -41.9056 -8.7623 -8.7623 1.8841 1.8841 2.0891 2.0891 2.2014 2.2014 6.7165 6.7165 8.5384 8.5384 8.5824 8.5824 8.6317 8.6317 k = 0.0508 0.0294 0.0830 ( 5593 PWs) bands (ev): -41.9458 -41.9458 -41.9055 -41.9055 -8.7688 -8.7688 1.9442 1.9442 2.1137 2.1137 2.2069 2.2069 6.6655 6.6655 8.5151 8.5151 8.5505 8.5505 8.5916 8.5916 k = 0.0445 0.0257 0.0727 ( 5589 PWs) bands (ev): -41.9460 -41.9460 -41.9053 -41.9053 -8.7747 -8.7747 1.9984 1.9984 2.1361 2.1361 2.2123 2.2123 6.6183 6.6183 8.4945 8.4945 8.5220 8.5220 8.5549 8.5549 k = 0.0381 0.0220 0.0623 ( 5587 PWs) bands (ev): -41.9462 -41.9462 -41.9052 -41.9052 -8.7798 -8.7798 2.0457 2.0457 2.1567 2.1567 2.2176 2.2176 6.5755 6.5755 8.4766 8.4766 8.4972 8.4972 8.5221 8.5221 k = 0.0318 0.0183 0.0519 ( 5587 PWs) bands (ev): -41.9463 -41.9463 -41.9051 -41.9051 -8.7841 -8.7841 2.0845 2.0845 2.1760 2.1760 2.2228 2.2228 6.5380 6.5380 8.4615 8.4615 8.4759 8.4759 8.4937 8.4937 k = 0.0254 0.0147 0.0415 ( 5587 PWs) bands (ev): -41.9464 -41.9464 -41.9050 -41.9050 -8.7877 -8.7877 2.1140 2.1140 2.1946 2.1946 2.2278 2.2278 6.5062 6.5062 8.4491 8.4491 8.4584 8.4584 8.4701 8.4701 k = 0.0191 0.0110 0.0311 ( 5587 PWs) bands (ev): -41.9465 -41.9465 -41.9049 -41.9049 -8.7905 -8.7905 2.1341 2.1341 2.2120 2.2120 2.2323 2.2323 6.4807 6.4807 8.4395 8.4395 8.4448 8.4448 8.4514 8.4514 k = 0.0127 0.0073 0.0208 ( 5583 PWs) bands (ev): -41.9466 -41.9466 -41.9049 -41.9049 -8.7925 -8.7925 2.1465 2.1465 2.2263 2.2263 2.2360 2.2360 6.4622 6.4622 8.4326 8.4326 8.4350 8.4350 8.4379 8.4379 k = 0.0064 0.0037 0.0104 ( 5579 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7937 -8.7937 2.1531 2.1531 2.2358 2.2358 2.2383 2.2383 6.4509 6.4509 8.4285 8.4285 8.4291 8.4291 8.4298 8.4298 k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7941 -8.7941 2.1552 2.1552 2.2391 2.2391 2.2391 2.2391 6.4471 6.4471 8.4271 8.4271 8.4271 8.4271 8.4271 8.4271 k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7941 -8.7941 2.1552 2.1552 2.2391 2.2391 2.2391 2.2391 6.4471 6.4471 8.4271 8.4271 8.4271 8.4271 8.4271 8.4271 k = 0.0104 0.0060 0.0043 ( 5580 PWs) bands (ev): -41.9466 -41.9466 -41.9048 -41.9048 -8.7936 -8.7936 2.1531 2.1531 2.2356 2.2356 2.2385 2.2385 6.4509 6.4509 8.4289 8.4289 8.4289 8.4289 8.4295 8.4295 k = 0.0208 0.0120 0.0085 ( 5583 PWs) bands (ev): -41.9465 -41.9465 -41.9049 -41.9049 -8.7924 -8.7924 2.1463 2.1463 2.2259 2.2259 2.2365 2.2365 6.4623 6.4623 8.4344 8.4344 8.4344 8.4344 8.4368 8.4368 k = 0.0312 0.0180 0.0128 ( 5583 PWs) bands (ev): -41.9465 -41.9465 -41.9049 -41.9049 -8.7904 -8.7904 2.1329 2.1329 2.2120 2.2120 2.2332 2.2332 6.4809 6.4809 8.4435 8.4435 8.4435 8.4435 8.4490 8.4490 k = 0.0417 0.0241 0.0170 ( 5583 PWs) bands (ev): -41.9464 -41.9464 -41.9050 -41.9050 -8.7876 -8.7876 2.1101 2.1101 2.1971 2.1971 2.2286 2.2286 6.5065 6.5065 8.4560 8.4560 8.4562 8.4562 8.4660 8.4660 k = 0.0521 0.0301 0.0213 ( 5583 PWs) bands (ev): -41.9463 -41.9463 -41.9051 -41.9051 -8.7840 -8.7840 2.0762 2.0762 2.1836 2.1836 2.2228 2.2228 6.5383 6.5383 8.4720 8.4720 8.4722 8.4722 8.4879 8.4879 k = 0.0625 0.0361 0.0255 ( 5588 PWs) bands (ev): -41.9462 -41.9462 -41.9052 -41.9052 -8.7797 -8.7797 2.0317 2.0317 2.1716 2.1716 2.2158 2.2158 6.5758 6.5758 8.4912 8.4912 8.4915 8.4915 8.5146 8.5146 k = 0.0729 0.0421 0.0298 ( 5588 PWs) bands (ev): -41.9460 -41.9460 -41.9053 -41.9053 -8.7746 -8.7746 1.9780 1.9780 2.1604 2.1604 2.2076 2.2076 6.6183 6.6183 8.5134 8.5134 8.5138 8.5138 8.5460 8.5460 k = 0.0833 0.0481 0.0340 ( 5591 PWs) bands (ev): -41.9458 -41.9458 -41.9055 -41.9055 -8.7687 -8.7687 1.9167 1.9167 2.1491 2.1491 2.1983 2.1983 6.6650 6.6650 8.5383 8.5383 8.5388 8.5388 8.5821 8.5821 k = 0.0938 0.0541 0.0383 ( 5585 PWs) bands (ev): -41.9456 -41.9456 -41.9056 -41.9056 -8.7621 -8.7621 1.8489 1.8489 2.1376 2.1376 2.1880 2.1880 6.7151 6.7151 8.5658 8.5658 8.5665 8.5665 8.6227 8.6227 k = 0.1042 0.0601 0.0425 ( 5591 PWs) bands (ev): -41.9454 -41.9454 -41.9058 -41.9058 -8.7548 -8.7548 1.7756 1.7756 2.1255 2.1255 2.1767 2.1767 6.7680 6.7680 8.5955 8.5955 8.5962 8.5962 8.6678 8.6678 k = 0.1146 0.0662 0.0468 ( 5579 PWs) bands (ev): -41.9452 -41.9452 -41.9060 -41.9060 -8.7468 -8.7468 1.6977 1.6977 2.1127 2.1127 2.1645 2.1645 6.8231 6.8231 8.6270 8.6270 8.6279 8.6279 8.7172 8.7172 k = 0.1250 0.0722 0.0510 ( 5579 PWs) bands (ev): -41.9449 -41.9449 -41.9063 -41.9063 -8.7381 -8.7381 1.6160 1.6160 2.0994 2.0994 2.1516 2.1516 6.8796 6.8796 8.6599 8.6599 8.6609 8.6609 8.7706 8.7706 k = 0.1354 0.0782 0.0553 ( 5567 PWs) bands (ev): -41.9446 -41.9446 -41.9065 -41.9065 -8.7288 -8.7288 1.5310 1.5310 2.0854 2.0854 2.1378 2.1378 6.9372 6.9372 8.6938 8.6938 8.6950 8.6950 8.8278 8.8278 k = 0.1458 0.0842 0.0595 ( 5567 PWs) bands (ev): -41.9443 -41.9443 -41.9068 -41.9068 -8.7189 -8.7189 1.4435 1.4435 2.0709 2.0709 2.1235 2.1235 6.9952 6.9952 8.7282 8.7282 8.7295 8.7295 8.8885 8.8885 k = 0.1562 0.0902 0.0638 ( 5549 PWs) bands (ev): -41.9439 -41.9439 -41.9071 -41.9071 -8.7084 -8.7084 1.3541 1.3541 2.0559 2.0559 2.1085 2.1085 7.0534 7.0534 8.7626 8.7626 8.7640 8.7640 8.9523 8.9523 k = 0.1667 0.0962 0.0680 ( 5564 PWs) bands (ev): -41.9436 -41.9436 -41.9074 -41.9074 -8.6973 -8.6973 1.2632 1.2632 2.0404 2.0404 2.0931 2.0931 7.1115 7.1115 8.7964 8.7964 8.7978 8.7978 9.0189 9.0189 k = 0.1771 0.1022 0.0723 ( 5549 PWs) bands (ev): -41.9432 -41.9432 -41.9077 -41.9077 -8.6858 -8.6858 1.1713 1.1713 2.0246 2.0246 2.0773 2.0773 7.1692 7.1692 8.8290 8.8290 8.8306 8.8306 9.0879 9.0879 k = 0.1875 0.1083 0.0765 ( 5543 PWs) bands (ev): -41.9428 -41.9428 -41.9080 -41.9080 -8.6738 -8.6738 1.0789 1.0789 2.0085 2.0085 2.0611 2.0611 7.2262 7.2262 8.8600 8.8600 8.8616 8.8616 9.1588 9.1588 k = 0.1979 0.1143 0.0808 ( 5543 PWs) bands (ev): -41.9424 -41.9424 -41.9084 -41.9084 -8.6614 -8.6614 0.9865 0.9865 1.9922 1.9922 2.0447 2.0447 7.2826 7.2826 8.8887 8.8887 8.8903 8.8903 9.2312 9.2312 k = 0.2083 0.1203 0.0851 ( 5543 PWs) bands (ev): -41.9420 -41.9420 -41.9088 -41.9088 -8.6485 -8.6485 0.8942 0.8942 1.9757 1.9757 2.0282 2.0282 7.3381 7.3381 8.9146 8.9146 8.9162 8.9163 9.3047 9.3047 k = 0.2188 0.1263 0.0893 ( 5552 PWs) bands (ev): -41.9415 -41.9415 -41.9092 -41.9092 -8.6354 -8.6354 0.8026 0.8026 1.9592 1.9592 2.0115 2.0115 7.3927 7.3927 8.9373 8.9373 8.9389 8.9389 9.3788 9.3788 k = 0.2292 0.1323 0.0936 ( 5549 PWs) bands (ev): -41.9411 -41.9411 -41.9096 -41.9096 -8.6220 -8.6220 0.7119 0.7119 1.9427 1.9427 1.9949 1.9949 7.4464 7.4464 8.9563 8.9563 8.9580 8.9580 9.4531 9.4531 k = 0.2396 0.1383 0.0978 ( 5549 PWs) bands (ev): -41.9406 -41.9406 -41.9101 -41.9101 -8.6083 -8.6083 0.6225 0.6225 1.9262 1.9262 1.9784 1.9784 7.4990 7.4990 8.9716 8.9716 8.9732 8.9732 9.5272 9.5272 k = 0.2500 0.1443 0.1021 ( 5543 PWs) bands (ev): -41.9401 -41.9401 -41.9105 -41.9105 -8.5945 -8.5945 0.5345 0.5345 1.9099 1.9099 1.9619 1.9619 7.5506 7.5506 8.9828 8.9828 8.9843 8.9843 9.6007 9.6007 k = 0.2604 0.1504 0.1063 ( 5546 PWs) bands (ev): -41.9395 -41.9395 -41.9110 -41.9110 -8.5806 -8.5806 0.4483 0.4483 1.8938 1.8938 1.9457 1.9457 7.6011 7.6011 8.9900 8.9900 8.9914 8.9914 9.6733 9.6733 k = 0.2708 0.1564 0.1106 ( 5540 PWs) bands (ev): -41.9390 -41.9390 -41.9115 -41.9115 -8.5666 -8.5666 0.3641 0.3641 1.8780 1.8780 1.9298 1.9298 7.6505 7.6505 8.9933 8.9933 8.9946 8.9946 9.7445 9.7445 k = 0.2812 0.1624 0.1148 ( 5546 PWs) bands (ev): -41.9385 -41.9385 -41.9120 -41.9120 -8.5526 -8.5526 0.2821 0.2821 1.8625 1.8625 1.9141 1.9141 7.6987 7.6987 8.9929 8.9929 8.9941 8.9941 9.8142 9.8142 k = 0.2917 0.1684 0.1191 ( 5546 PWs) bands (ev): -41.9379 -41.9379 -41.9125 -41.9125 -8.5386 -8.5386 0.2025 0.2025 1.8474 1.8474 1.8989 1.8989 7.7456 7.7456 8.9892 8.9892 8.9902 8.9902 9.8819 9.8819 k = 0.3021 0.1744 0.1233 ( 5546 PWs) bands (ev): -41.9373 -41.9373 -41.9130 -41.9130 -8.5248 -8.5248 0.1256 0.1256 1.8327 1.8327 1.8841 1.8841 7.7913 7.7913 8.9824 8.9824 8.9833 8.9833 9.9475 9.9475 k = 0.3125 0.1804 0.1276 ( 5540 PWs) bands (ev): -41.9367 -41.9367 -41.9135 -41.9135 -8.5111 -8.5111 0.0514 0.0514 1.8184 1.8184 1.8698 1.8698 7.8356 7.8356 8.9730 8.9730 8.9738 8.9738 10.0107 10.0107 k = 0.3229 0.1864 0.1318 ( 5534 PWs) bands (ev): -41.9361 -41.9361 -41.9141 -41.9141 -8.4977 -8.4977 -0.0197 -0.0197 1.8048 1.8048 1.8560 1.8560 7.8784 7.8784 8.9615 8.9615 8.9622 8.9622 10.0714 10.0714 k = 0.3333 0.1925 0.1361 ( 5534 PWs) bands (ev): -41.9355 -41.9355 -41.9147 -41.9147 -8.4847 -8.4847 -0.0877 -0.0877 1.7916 1.7916 1.8428 1.8428 7.9196 7.9196 8.9482 8.9482 8.9488 8.9488 10.1293 10.1293 k = 0.3438 0.1985 0.1403 ( 5537 PWs) bands (ev): -41.9349 -41.9349 -41.9152 -41.9152 -8.4720 -8.4720 -0.1524 -0.1524 1.7791 1.7791 1.8302 1.8302 7.9592 7.9592 8.9337 8.9337 8.9342 8.9342 10.1843 10.1843 k = 0.3542 0.2045 0.1446 ( 5546 PWs) bands (ev): -41.9343 -41.9343 -41.9158 -41.9158 -8.4597 -8.4597 -0.2137 -0.2137 1.7673 1.7673 1.8182 1.8182 7.9971 7.9971 8.9183 8.9183 8.9187 8.9187 10.2364 10.2364 k = 0.3646 0.2105 0.1488 ( 5540 PWs) bands (ev): -41.9336 -41.9336 -41.9164 -41.9164 -8.4480 -8.4480 -0.2713 -0.2713 1.7561 1.7561 1.8069 1.8069 8.0330 8.0330 8.9025 8.9025 8.9028 8.9028 10.2852 10.2852 k = 0.3750 0.2165 0.1531 ( 5540 PWs) bands (ev): -41.9330 -41.9330 -41.9170 -41.9170 -8.4368 -8.4368 -0.3253 -0.3253 1.7456 1.7456 1.7964 1.7964 8.0670 8.0670 8.8866 8.8866 8.8868 8.8868 10.3309 10.3309 k = 0.3854 0.2225 0.1573 ( 5540 PWs) bands (ev): -41.9323 -41.9323 -41.9176 -41.9176 -8.4263 -8.4263 -0.3753 -0.3753 1.7359 1.7359 1.7866 1.7866 8.0988 8.0988 8.8708 8.8708 8.8710 8.8710 10.3732 10.3732 k = 0.3958 0.2285 0.1616 ( 5546 PWs) bands (ev): -41.9317 -41.9317 -41.9183 -41.9183 -8.4165 -8.4165 -0.4215 -0.4215 1.7269 1.7269 1.7775 1.7775 8.1283 8.1283 8.8556 8.8556 8.8557 8.8557 10.4121 10.4121 k = 0.4062 0.2345 0.1659 ( 5546 PWs) bands (ev): -41.9310 -41.9310 -41.9189 -41.9189 -8.4074 -8.4074 -0.4635 -0.4635 1.7187 1.7187 1.7693 1.7693 8.1555 8.1555 8.8411 8.8411 8.8412 8.8412 10.4475 10.4475 k = 0.4167 0.2406 0.1701 ( 5546 PWs) bands (ev): -41.9304 -41.9304 -41.9195 -41.9195 -8.3991 -8.3991 -0.5014 -0.5014 1.7113 1.7113 1.7619 1.7619 8.1802 8.1802 8.8276 8.8276 8.8277 8.8277 10.4793 10.4793 k = 0.4271 0.2466 0.1744 ( 5546 PWs) bands (ev): -41.9297 -41.9297 -41.9202 -41.9202 -8.3917 -8.3917 -0.5350 -0.5350 1.7048 1.7048 1.7553 1.7553 8.2023 8.2023 8.8152 8.8152 8.8153 8.8153 10.5076 10.5076 k = 0.4375 0.2526 0.1786 ( 5540 PWs) bands (ev): -41.9290 -41.9290 -41.9209 -41.9209 -8.3851 -8.3851 -0.5643 -0.5643 1.6991 1.6991 1.7495 1.7495 8.2217 8.2217 8.8041 8.8041 8.8043 8.8043 10.5322 10.5322 k = 0.4479 0.2586 0.1829 ( 5543 PWs) bands (ev): -41.9283 -41.9283 -41.9215 -41.9215 -8.3795 -8.3795 -0.5893 -0.5893 1.6942 1.6942 1.7446 1.7446 8.2383 8.2383 8.7946 8.7946 8.7948 8.7948 10.5531 10.5531 k = 0.4583 0.2646 0.1871 ( 5546 PWs) bands (ev): -41.9276 -41.9276 -41.9222 -41.9222 -8.3749 -8.3749 -0.6097 -0.6097 1.6903 1.6903 1.7406 1.7406 8.2519 8.2519 8.7866 8.7866 8.7869 8.7869 10.5703 10.5703 k = 0.4688 0.2706 0.1914 ( 5546 PWs) bands (ev): -41.9269 -41.9269 -41.9229 -41.9229 -8.3713 -8.3713 -0.6257 -0.6257 1.6871 1.6871 1.7375 1.7375 8.2627 8.2627 8.7803 8.7803 8.7806 8.7806 10.5837 10.5837 k = 0.4792 0.2766 0.1956 ( 5546 PWs) bands (ev): -41.9263 -41.9263 -41.9235 -41.9235 -8.3687 -8.3687 -0.6371 -0.6371 1.6849 1.6849 1.7352 1.7352 8.2704 8.2704 8.7758 8.7758 8.7761 8.7761 10.5933 10.5933 k = 0.4896 0.2827 0.1999 ( 5564 PWs) bands (ev): -41.9256 -41.9256 -41.9242 -41.9242 -8.3671 -8.3671 -0.6440 -0.6440 1.6836 1.6836 1.7339 1.7339 8.2750 8.2750 8.7730 8.7730 8.7733 8.7733 10.5990 10.5990 k = 0.5000 0.2887 0.2041 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3666 -8.3666 -0.6463 -0.6463 1.6831 1.6831 1.7334 1.7334 8.2766 8.2766 8.7721 8.7721 8.7724 8.7724 10.6009 10.6009 k = 0.5000 0.2887 0.2041 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3666 -8.3666 -0.6463 -0.6463 1.6831 1.6831 1.7334 1.7334 8.2766 8.2766 8.7721 8.7721 8.7724 8.7724 10.6009 10.6009 k = 0.5037 0.2781 0.2101 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3664 -8.3664 -0.6455 -0.6455 1.6812 1.6812 1.7315 1.7315 8.2798 8.2798 8.7686 8.7686 8.7758 8.7758 10.6048 10.6048 k = 0.5074 0.2674 0.2161 ( 5550 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3657 -8.3657 -0.6431 -0.6431 1.6753 1.6753 1.7260 1.7260 8.2896 8.2896 8.7580 8.7580 8.7865 8.7865 10.6163 10.6163 k = 0.5110 0.2568 0.2221 ( 5554 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3647 -8.3647 -0.6392 -0.6392 1.6651 1.6651 1.7173 1.7173 8.3051 8.3051 8.7413 8.7413 8.8044 8.8044 10.6350 10.6350 k = 0.5147 0.2462 0.2281 ( 5548 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3633 -8.3633 -0.6336 -0.6336 1.6500 1.6500 1.7062 1.7062 8.3253 8.3253 8.7202 8.7202 8.8293 8.8293 10.6600 10.6600 k = 0.5184 0.2356 0.2341 ( 5542 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3614 -8.3614 -0.6265 -0.6265 1.6295 1.6295 1.6934 1.6934 8.3477 8.3477 8.6975 8.6975 8.8611 8.8611 10.6907 10.6907 k = 0.5221 0.2250 0.2401 ( 5536 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3592 -8.3592 -0.6178 -0.6178 1.6037 1.6037 1.6792 1.6792 8.3680 8.3680 8.6782 8.6782 8.8999 8.8999 10.7258 10.7258 k = 0.5257 0.2144 0.2461 ( 5540 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3566 -8.3566 -0.6075 -0.6075 1.5727 1.5727 1.6639 1.6639 8.3789 8.3789 8.6701 8.6701 8.9454 8.9454 10.7644 10.7644 k = 0.5294 0.2038 0.2522 ( 5540 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3537 -8.3537 -0.5957 -0.5957 1.5370 1.5370 1.6473 1.6473 8.3727 8.3727 8.6813 8.6813 8.9976 8.9976 10.8054 10.8054 k = 0.5331 0.1932 0.2582 ( 5538 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3504 -8.3504 -0.5824 -0.5824 1.4972 1.4972 1.6295 1.6295 8.3473 8.3473 8.7145 8.7145 9.0563 9.0563 10.8478 10.8478 k = 0.5368 0.1825 0.2642 ( 5541 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3467 -8.3467 -0.5675 -0.5675 1.4536 1.4536 1.6104 1.6104 8.3067 8.3067 8.7655 8.7655 9.1214 9.1214 10.8905 10.8905 k = 0.5404 0.1719 0.2702 ( 5537 PWs) bands (ev): -41.9250 -41.9250 -41.9247 -41.9247 -8.3428 -8.3428 -0.5511 -0.5511 1.4067 1.4067 1.5902 1.5902 8.2564 8.2564 8.8295 8.8295 9.1926 9.1926 10.9327 10.9327 k = 0.5441 0.1613 0.2762 ( 5542 PWs) bands (ev): -41.9250 -41.9250 -41.9247 -41.9247 -8.3386 -8.3386 -0.5332 -0.5332 1.3570 1.3570 1.5689 1.5689 8.1996 8.1996 8.9029 8.9029 9.2699 9.2699 10.9734 10.9734 k = 0.5478 0.1507 0.2822 ( 5545 PWs) bands (ev): -41.9250 -41.9250 -41.9246 -41.9246 -8.3342 -8.3342 -0.5138 -0.5138 1.3049 1.3049 1.5467 1.5467 8.1386 8.1386 8.9837 8.9837 9.3530 9.3530 11.0118 11.0118 k = 0.5515 0.1401 0.2882 ( 5543 PWs) bands (ev): -41.9251 -41.9251 -41.9246 -41.9246 -8.3295 -8.3295 -0.4930 -0.4930 1.2508 1.2508 1.5236 1.5236 8.0746 8.0746 9.0704 9.0704 9.4417 9.4417 11.0473 11.0473 k = 0.5551 0.1295 0.2942 ( 5545 PWs) bands (ev): -41.9251 -41.9251 -41.9245 -41.9245 -8.3247 -8.3247 -0.4707 -0.4707 1.1950 1.1950 1.4997 1.4997 8.0087 8.0087 9.1620 9.1620 9.5359 9.5359 11.0791 11.0791 k = 0.5588 0.1189 0.3002 ( 5544 PWs) bands (ev): -41.9251 -41.9251 -41.9245 -41.9245 -8.3196 -8.3196 -0.4470 -0.4470 1.1380 1.1380 1.4753 1.4753 7.9413 7.9413 9.2576 9.2576 9.6353 9.6353 11.1069 11.1069 k = 0.5625 0.1083 0.3062 ( 5540 PWs) bands (ev): -41.9252 -41.9252 -41.9244 -41.9244 -8.3145 -8.3145 -0.4219 -0.4219 1.0801 1.0801 1.4504 1.4504 7.8730 7.8730 9.3564 9.3564 9.7396 9.7396 11.1302 11.1302 k = 0.5662 0.0976 0.3122 ( 5538 PWs) bands (ev): -41.9253 -41.9253 -41.9243 -41.9243 -8.3092 -8.3092 -0.3955 -0.3955 1.0216 1.0216 1.4252 1.4252 7.8041 7.8041 9.4576 9.4576 9.8487 9.8487 11.1490 11.1490 k = 0.5699 0.0870 0.3182 ( 5538 PWs) bands (ev): -41.9253 -41.9253 -41.9242 -41.9242 -8.3039 -8.3039 -0.3677 -0.3677 0.9630 0.9630 1.3998 1.3998 7.7349 7.7349 9.5603 9.5603 9.9623 9.9623 11.1634 11.1634 k = 0.5735 0.0764 0.3242 ( 5534 PWs) bands (ev): -41.9254 -41.9254 -41.9241 -41.9241 -8.2986 -8.2986 -0.3386 -0.3386 0.9044 0.9044 1.3744 1.3744 7.6657 7.6657 9.6634 9.6634 10.0801 10.0801 11.1737 11.1737 k = 0.5772 0.0658 0.3302 ( 5536 PWs) bands (ev): -41.9255 -41.9255 -41.9240 -41.9240 -8.2933 -8.2933 -0.3083 -0.3083 0.8462 0.8462 1.3490 1.3490 7.5967 7.5967 9.7658 9.7658 10.2018 10.2018 11.1809 11.1809 k = 0.5809 0.0552 0.3362 ( 5541 PWs) bands (ev): -41.9256 -41.9256 -41.9239 -41.9239 -8.2881 -8.2881 -0.2767 -0.2767 0.7887 0.7887 1.3238 1.3238 7.5281 7.5281 9.8659 9.8659 10.3270 10.3270 11.1861 11.1861 k = 0.5846 0.0446 0.3422 ( 5528 PWs) bands (ev): -41.9257 -41.9257 -41.9237 -41.9237 -8.2829 -8.2829 -0.2440 -0.2440 0.7322 0.7322 1.2989 1.2989 7.4601 7.4601 9.9619 9.9619 10.4553 10.4553 11.1911 11.1911 k = 0.5882 0.0340 0.3482 ( 5532 PWs) bands (ev): -41.9258 -41.9258 -41.9236 -41.9236 -8.2779 -8.2779 -0.2102 -0.2102 0.6768 0.6768 1.2744 1.2744 7.3929 7.3929 10.0513 10.0513 10.5863 10.5863 11.1982 11.1982 k = 0.5919 0.0233 0.3542 ( 5528 PWs) bands (ev): -41.9259 -41.9259 -41.9235 -41.9235 -8.2731 -8.2731 -0.1753 -0.1753 0.6229 0.6229 1.2505 1.2505 7.3266 7.3266 10.1313 10.1313 10.7193 10.7193 11.2103 11.2103 k = 0.5956 0.0127 0.3602 ( 5524 PWs) bands (ev): -41.9261 -41.9261 -41.9233 -41.9233 -8.2685 -8.2685 -0.1394 -0.1394 0.5706 0.5706 1.2272 1.2272 7.2614 7.2614 10.1988 10.1988 10.8536 10.8536 11.2304 11.2304 k = 0.5993 0.0021 0.3662 ( 5527 PWs) bands (ev): -41.9262 -41.9262 -41.9231 -41.9231 -8.2642 -8.2642 -0.1026 -0.1026 0.5203 0.5203 1.2046 1.2046 7.1974 7.1974 10.2510 10.2510 10.9881 10.9881 11.2611 11.2611 k = 0.6029-0.0085 0.3722 ( 5524 PWs) bands (ev): -41.9264 -41.9264 -41.9230 -41.9230 -8.2602 -8.2602 -0.0650 -0.0650 0.4721 0.4721 1.1828 1.1828 7.1348 7.1348 10.2860 10.2860 11.1214 11.1214 11.3036 11.3036 k = 0.6066-0.0191 0.3782 ( 5522 PWs) bands (ev): -41.9265 -41.9265 -41.9228 -41.9228 -8.2566 -8.2566 -0.0267 -0.0267 0.4263 0.4263 1.1618 1.1618 7.0738 7.0738 10.3038 10.3038 11.2517 11.2517 11.3572 11.3572 k = 0.6103-0.0297 0.3842 ( 5522 PWs) bands (ev): -41.9267 -41.9267 -41.9226 -41.9226 -8.2533 -8.2533 0.0121 0.0121 0.3831 0.3831 1.1419 1.1419 7.0144 7.0144 10.3057 10.3057 11.3761 11.3761 11.4192 11.4192 k = 0.6140-0.0403 0.3902 ( 5525 PWs) bands (ev): -41.9269 -41.9269 -41.9224 -41.9224 -8.2505 -8.2505 0.0511 0.0511 0.3430 0.3430 1.1230 1.1230 6.9568 6.9568 10.2942 10.2942 11.4813 11.4813 11.4951 11.4951 k = 0.6176-0.0509 0.3962 ( 5525 PWs) bands (ev): -41.9271 -41.9271 -41.9222 -41.9222 -8.2481 -8.2481 0.0896 0.0896 0.3068 0.3068 1.1052 1.1052 6.9012 6.9012 10.2720 10.2720 11.5467 11.5467 11.5960 11.5960 k = 0.6213-0.0616 0.4022 ( 5531 PWs) bands (ev): -41.9273 -41.9273 -41.9220 -41.9220 -8.2463 -8.2463 0.1261 0.1261 0.2760 0.2760 1.0885 1.0885 6.8477 6.8477 10.2415 10.2415 11.6031 11.6031 11.6812 11.6812 k = 0.6250-0.0722 0.4082 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.6250-0.0722 0.4082 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.6188-0.0686 0.4185 ( 5529 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2449 -8.2449 0.1558 0.1558 0.2564 0.2564 1.0707 1.0707 6.8008 6.8008 10.2048 10.2048 11.5466 11.5466 11.8493 11.8493 k = 0.6125-0.0650 0.4287 ( 5530 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2447 -8.2447 0.1580 0.1580 0.2575 0.2575 1.0633 1.0633 6.8140 6.8140 10.2048 10.2048 11.4117 11.4117 11.9912 11.9912 k = 0.6062-0.0613 0.4389 ( 5530 PWs) bands (ev): -41.9274 -41.9274 -41.9218 -41.9218 -8.2443 -8.2443 0.1616 0.1616 0.2594 0.2594 1.0512 1.0512 6.8357 6.8357 10.2044 10.2044 11.2783 11.2783 12.1367 12.1367 k = 0.6000-0.0577 0.4491 ( 5527 PWs) bands (ev): -41.9274 -41.9274 -41.9219 -41.9219 -8.2438 -8.2438 0.1667 0.1667 0.2620 0.2620 1.0345 1.0345 6.8657 6.8657 10.2027 10.2027 11.1499 11.1499 12.2826 12.2826 k = 0.5938-0.0541 0.4593 ( 5529 PWs) bands (ev): -41.9273 -41.9273 -41.9220 -41.9220 -8.2432 -8.2432 0.1732 0.1732 0.2653 0.2653 1.0134 1.0134 6.9035 6.9035 10.1983 10.1983 11.0287 11.0287 12.2805 12.2805 k = 0.5875-0.0505 0.4695 ( 5535 PWs) bands (ev): -41.9272 -41.9272 -41.9220 -41.9220 -8.2425 -8.2425 0.1811 0.1811 0.2694 0.2694 0.9883 0.9883 6.9485 6.9485 10.1889 10.1889 10.9178 10.9178 12.2004 12.2004 k = 0.5813-0.0469 0.4797 ( 5535 PWs) bands (ev): -41.9271 -41.9271 -41.9221 -41.9221 -8.2416 -8.2416 0.1903 0.1903 0.2743 0.2743 0.9596 0.9596 7.0000 7.0000 10.1712 10.1712 10.8211 10.8211 12.1191 12.1191 k = 0.5750-0.0433 0.4899 ( 5535 PWs) bands (ev): -41.9270 -41.9270 -41.9222 -41.9222 -8.2407 -8.2407 0.2009 0.2009 0.2800 0.2800 0.9275 0.9275 7.0573 7.0573 10.1412 10.1412 10.7433 10.7433 12.0370 12.0370 k = 0.5687-0.0397 0.5001 ( 5538 PWs) bands (ev): -41.9269 -41.9269 -41.9224 -41.9224 -8.2397 -8.2397 0.2128 0.2128 0.2865 0.2865 0.8925 0.8925 7.1193 7.1193 10.0959 10.0959 10.6883 10.6883 11.9545 11.9545 k = 0.5625-0.0361 0.5103 ( 5531 PWs) bands (ev): -41.9267 -41.9267 -41.9225 -41.9225 -8.2387 -8.2387 0.2258 0.2258 0.2938 0.2938 0.8551 0.8551 7.1850 7.1850 10.0353 10.0353 10.6568 10.6568 11.8717 11.8717 k = 0.5563-0.0325 0.5205 ( 5532 PWs) bands (ev): -41.9266 -41.9266 -41.9227 -41.9227 -8.2376 -8.2376 0.2401 0.2401 0.3020 0.3020 0.8156 0.8156 7.2531 7.2531 9.9631 9.9631 10.6462 10.6462 11.7887 11.7887 k = 0.5500-0.0289 0.5307 ( 5527 PWs) bands (ev): -41.9264 -41.9264 -41.9228 -41.9228 -8.2365 -8.2365 0.2552 0.2552 0.3112 0.3112 0.7746 0.7746 7.3222 7.3222 9.8845 9.8845 10.6523 10.6523 11.7057 11.7057 k = 0.5437-0.0253 0.5409 ( 5541 PWs) bands (ev): -41.9262 -41.9262 -41.9230 -41.9230 -8.2355 -8.2355 0.2712 0.2712 0.3216 0.3216 0.7324 0.7324 7.3906 7.3906 9.8047 9.8047 10.6714 10.6714 11.6226 11.6226 k = 0.5375-0.0217 0.5511 ( 5538 PWs) bands (ev): -41.9260 -41.9260 -41.9232 -41.9232 -8.2345 -8.2345 0.2878 0.2878 0.3332 0.3332 0.6895 0.6895 7.4564 7.4564 9.7278 9.7278 10.7010 10.7010 11.5397 11.5397 k = 0.5312-0.0180 0.5613 ( 5538 PWs) bands (ev): -41.9258 -41.9258 -41.9234 -41.9234 -8.2335 -8.2335 0.3045 0.3045 0.3462 0.3462 0.6464 0.6464 7.5175 7.5175 9.6572 9.6572 10.7394 10.7394 11.4569 11.4569 k = 0.5250-0.0144 0.5715 ( 5536 PWs) bands (ev): -41.9256 -41.9256 -41.9236 -41.9236 -8.2327 -8.2327 0.3209 0.3209 0.3610 0.3610 0.6037 0.6037 7.5717 7.5717 9.5955 9.5955 10.7858 10.7858 11.3744 11.3744 k = 0.5188-0.0108 0.5818 ( 5536 PWs) bands (ev): -41.9254 -41.9254 -41.9239 -41.9239 -8.2320 -8.2320 0.3367 0.3367 0.3775 0.3775 0.5622 0.5622 7.6167 7.6167 9.5453 9.5453 10.8399 10.8399 11.2921 11.2921 k = 0.5125-0.0072 0.5920 ( 5534 PWs) bands (ev): -41.9251 -41.9251 -41.9241 -41.9241 -8.2315 -8.2315 0.3514 0.3514 0.3948 0.3948 0.5232 0.5232 7.6504 7.6504 9.5084 9.5084 10.9015 10.9015 11.2102 11.2102 k = 0.5062-0.0036 0.6022 ( 5534 PWs) bands (ev): -41.9249 -41.9249 -41.9243 -41.9243 -8.2311 -8.2311 0.3641 0.3641 0.4102 0.4102 0.4907 0.4907 7.6712 7.6712 9.4861 9.4861 10.9706 10.9706 11.1287 11.1287 k = 0.5000 0.0000 0.6124 ( 5540 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2310 -8.2310 0.3708 0.3708 0.4161 0.4161 0.4766 0.4766 7.6781 7.6781 9.4787 9.4787 11.0442 11.0442 11.0509 11.0509 k = 0.5000 0.0000 0.6124 ( 5540 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2310 -8.2310 0.3708 0.3708 0.4161 0.4161 0.4766 0.4766 7.6781 7.6781 9.4787 9.4787 11.0442 11.0442 11.0509 11.0509 k = 0.5000 0.0074 0.6019 ( 5536 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2312 -8.2312 0.3588 0.3588 0.4084 0.4084 0.4985 0.4985 7.6791 7.6791 9.4752 9.4752 11.0466 11.0466 11.0548 11.0548 k = 0.5000 0.0148 0.5914 ( 5532 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2319 -8.2319 0.3256 0.3256 0.4070 0.4070 0.5390 0.5390 7.6822 7.6822 9.4649 9.4649 11.0502 11.0502 11.0700 11.0700 k = 0.5000 0.0222 0.5810 ( 5532 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2330 -8.2330 0.2845 0.2845 0.4136 0.4136 0.5839 0.5839 7.6872 7.6872 9.4482 9.4482 11.0546 11.0546 11.0964 11.0964 k = 0.5000 0.0296 0.5705 ( 5538 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2346 -8.2346 0.2412 0.2412 0.4247 0.4247 0.6301 0.6301 7.6942 7.6942 9.4258 9.4258 11.0603 11.0603 11.1327 11.1327 k = 0.5000 0.0370 0.5600 ( 5538 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2366 -8.2366 0.1976 0.1976 0.4396 0.4396 0.6771 0.6771 7.7033 7.7033 9.3984 9.3984 11.0674 11.0674 11.1780 11.1780 k = 0.5000 0.0444 0.5496 ( 5532 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2391 -8.2391 0.1541 0.1541 0.4580 0.4580 0.7242 0.7242 7.7144 7.7144 9.3669 9.3669 11.0757 11.0757 11.2312 11.2312 k = 0.5000 0.0518 0.5391 ( 5538 PWs) bands (ev): -41.9246 -41.9246 -41.9246 -41.9246 -8.2419 -8.2419 0.1111 0.1111 0.4796 0.4796 0.7715 0.7715 7.7275 7.7275 9.3320 9.3320 11.0850 11.0850 11.2915 11.2915 k = 0.5000 0.0592 0.5286 ( 5542 PWs) bands (ev): -41.9247 -41.9247 -41.9246 -41.9246 -8.2451 -8.2451 0.0688 0.0688 0.5044 0.5044 0.8186 0.8186 7.7427 7.7427 9.2945 9.2945 11.0953 11.0953 11.3578 11.3578 k = 0.5000 0.0666 0.5182 ( 5534 PWs) bands (ev): -41.9247 -41.9247 -41.9246 -41.9246 -8.2487 -8.2487 0.0271 0.0271 0.5323 0.5323 0.8654 0.8654 7.7600 7.7600 9.2551 9.2551 11.1061 11.1061 11.4290 11.4290 k = 0.5000 0.0740 0.5077 ( 5540 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2526 -8.2526 -0.0137 -0.0137 0.5631 0.5631 0.9120 0.9120 7.7792 7.7792 9.2144 9.2144 11.1172 11.1172 11.5031 11.5031 k = 0.5000 0.0814 0.4972 ( 5538 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2568 -8.2568 -0.0536 -0.0536 0.5968 0.5968 0.9580 0.9580 7.8006 7.8006 9.1728 9.1728 11.1283 11.1283 11.5767 11.5767 k = 0.5000 0.0888 0.4868 ( 5540 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2613 -8.2613 -0.0926 -0.0926 0.6332 0.6332 1.0035 1.0035 7.8240 7.8240 9.1307 9.1307 11.1390 11.1390 11.6371 11.6371 k = 0.5000 0.0962 0.4763 ( 5528 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2660 -8.2660 -0.1305 -0.1305 0.6721 0.6721 1.0483 1.0483 7.8494 7.8494 9.0886 9.0886 11.1489 11.1489 11.6321 11.6321 k = 0.5000 0.1036 0.4658 ( 5532 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2709 -8.2709 -0.1674 -0.1674 0.7135 0.7135 1.0923 1.0923 7.8769 7.8769 9.0466 9.0466 11.1575 11.1575 11.5083 11.5083 k = 0.5000 0.1110 0.4554 ( 5540 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2760 -8.2760 -0.2031 -0.2031 0.7570 0.7570 1.1355 1.1355 7.9064 7.9064 9.0050 9.0050 11.1642 11.1642 11.3361 11.3361 k = 0.5000 0.1184 0.4449 ( 5544 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2813 -8.2813 -0.2377 -0.2377 0.8025 0.8025 1.1778 1.1778 7.9379 7.9379 8.9639 8.9639 11.1507 11.1507 11.1724 11.1724 k = 0.5000 0.1258 0.4344 ( 5538 PWs) bands (ev): -41.9247 -41.9247 -41.9247 -41.9247 -8.2866 -8.2866 -0.2711 -0.2711 0.8499 0.8499 1.2190 1.2190 7.9713 7.9713 8.9236 8.9236 10.9713 10.9713 11.1714 11.1714 k = 0.5000 0.1332 0.4240 ( 5538 PWs) bands (ev): -41.9248 -41.9248 -41.9247 -41.9247 -8.2921 -8.2921 -0.3033 -0.3033 0.8988 0.8988 1.2591 1.2591 8.0067 8.0067 8.8842 8.8842 10.7915 10.7915 11.1699 11.1699 k = 0.5000 0.1406 0.4135 ( 5530 PWs) bands (ev): -41.9248 -41.9248 -41.9247 -41.9247 -8.2975 -8.2975 -0.3342 -0.3342 0.9491 0.9491 1.2979 1.2979 8.0438 8.0438 8.8456 8.8456 10.6153 10.6153 11.1649 11.1649 k = 0.5000 0.1480 0.4030 ( 5530 PWs) bands (ev): -41.9248 -41.9248 -41.9247 -41.9247 -8.3030 -8.3030 -0.3637 -0.3637 1.0004 1.0004 1.3355 1.3355 8.0828 8.0828 8.8080 8.8080 10.4439 10.4439 11.1560 11.1560 k = 0.5000 0.1554 0.3925 ( 5530 PWs) bands (ev): -41.9248 -41.9248 -41.9247 -41.9247 -8.3084 -8.3084 -0.3920 -0.3920 1.0525 1.0525 1.3717 1.3717 8.1234 8.1234 8.7713 8.7713 10.2777 10.2777 11.1427 11.1427 k = 0.5000 0.1628 0.3821 ( 5526 PWs) bands (ev): -41.9248 -41.9248 -41.9248 -41.9248 -8.3137 -8.3137 -0.4188 -0.4188 1.1051 1.1051 1.4064 1.4064 8.1654 8.1654 8.7356 8.7356 10.1174 10.1174 11.1250 11.1250 k = 0.5000 0.1702 0.3716 ( 5530 PWs) bands (ev): -41.9248 -41.9248 -41.9248 -41.9248 -8.3190 -8.3190 -0.4443 -0.4443 1.1578 1.1578 1.4396 1.4396 8.2089 8.2089 8.7009 8.7009 9.9637 9.9637 11.1028 11.1028 k = 0.5000 0.1776 0.3611 ( 5528 PWs) bands (ev): -41.9248 -41.9248 -41.9248 -41.9248 -8.3241 -8.3241 -0.4683 -0.4683 1.2103 1.2103 1.4712 1.4712 8.2535 8.2535 8.6669 8.6669 9.8170 9.8170 11.0763 11.0763 k = 0.5000 0.1850 0.3507 ( 5532 PWs) bands (ev): -41.9248 -41.9248 -41.9248 -41.9248 -8.3290 -8.3290 -0.4909 -0.4909 1.2622 1.2622 1.5012 1.5012 8.2991 8.2991 8.6337 8.6337 9.6780 9.6780 11.0456 11.0456 k = 0.5000 0.1925 0.3402 ( 5544 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3338 -8.3338 -0.5121 -0.5121 1.3131 1.3131 1.5294 1.5294 8.3453 8.3453 8.6011 8.6011 9.5474 9.5474 11.0112 11.0112 k = 0.5000 0.1999 0.3297 ( 5536 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3383 -8.3383 -0.5317 -0.5317 1.3626 1.3626 1.5560 1.5560 8.3918 8.3918 8.5690 8.5690 9.4257 9.4257 10.9737 10.9737 k = 0.5000 0.2073 0.3193 ( 5540 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3425 -8.3425 -0.5498 -0.5498 1.4102 1.4102 1.5807 1.5807 8.4383 8.4383 8.5370 8.5370 9.3136 9.3136 10.9337 10.9337 k = 0.5000 0.2147 0.3088 ( 5542 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3465 -8.3465 -0.5665 -0.5665 1.4555 1.4555 1.6036 1.6036 8.4843 8.4843 8.5052 8.5052 9.2119 9.2119 10.8920 10.8920 k = 0.5000 0.2221 0.2983 ( 5538 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3501 -8.3501 -0.5815 -0.5815 1.4979 1.4979 1.6248 1.6248 8.4734 8.4734 8.5294 8.5294 9.1209 9.1209 10.8495 10.8495 k = 0.5000 0.2295 0.2879 ( 5538 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3535 -8.3535 -0.5951 -0.5951 1.5370 1.5370 1.6442 1.6442 8.4417 8.4417 8.5728 8.5728 9.0413 9.0413 10.8072 10.8072 k = 0.5000 0.2369 0.2774 ( 5548 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3565 -8.3565 -0.6070 -0.6070 1.5723 1.5723 1.6619 1.6619 8.4104 8.4104 8.6139 8.6139 8.9729 8.9729 10.7660 10.7660 k = 0.5000 0.2443 0.2669 ( 5546 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3591 -8.3591 -0.6174 -0.6174 1.6031 1.6031 1.6780 1.6780 8.3802 8.3802 8.6520 8.6520 8.9158 8.9158 10.7272 10.7272 k = 0.5000 0.2517 0.2565 ( 5546 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3614 -8.3614 -0.6262 -0.6262 1.6290 1.6290 1.6927 1.6927 8.3519 8.3519 8.6862 8.6862 8.8694 8.8694 10.6917 10.6917 k = 0.5000 0.2591 0.2460 ( 5548 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3632 -8.3632 -0.6334 -0.6334 1.6495 1.6495 1.7058 1.7058 8.3267 8.3267 8.7157 8.7157 8.8330 8.8330 10.6608 10.6608 k = 0.5000 0.2665 0.2355 ( 5554 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3647 -8.3647 -0.6391 -0.6391 1.6649 1.6649 1.7171 1.7171 8.3056 8.3056 8.7398 8.7398 8.8058 8.8058 10.6354 10.6354 k = 0.5000 0.2739 0.2251 ( 5548 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3657 -8.3657 -0.6431 -0.6431 1.6752 1.6752 1.7259 1.7259 8.2898 8.2898 8.7576 8.7576 8.7869 8.7869 10.6165 10.6165 k = 0.5000 0.2813 0.2146 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3664 -8.3664 -0.6455 -0.6455 1.6812 1.6812 1.7315 1.7315 8.2799 8.2799 8.7686 8.7686 8.7759 8.7759 10.6049 10.6049 k = 0.5000 0.2887 0.2041 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3666 -8.3666 -0.6463 -0.6463 1.6831 1.6831 1.7334 1.7334 8.2766 8.2766 8.7721 8.7721 8.7724 8.7724 10.6009 10.6009 k = 0.5000 0.2887 0.2041 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3666 -8.3666 -0.6463 -0.6463 1.6831 1.6831 1.7334 1.7334 8.2766 8.2766 8.7721 8.7721 8.7724 8.7724 10.6009 10.6009 k = 0.4963 0.2866 0.2161 ( 5564 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3664 -8.3664 -0.6455 -0.6455 1.6812 1.6812 1.7315 1.7315 8.2798 8.2798 8.7686 8.7686 8.7758 8.7758 10.6048 10.6048 k = 0.4926 0.2844 0.2281 ( 5550 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3657 -8.3657 -0.6431 -0.6431 1.6753 1.6753 1.7260 1.7260 8.2896 8.2896 8.7580 8.7580 8.7865 8.7865 10.6163 10.6163 k = 0.4890 0.2823 0.2401 ( 5554 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3647 -8.3647 -0.6392 -0.6392 1.6651 1.6651 1.7173 1.7173 8.3051 8.3051 8.7413 8.7413 8.8044 8.8044 10.6350 10.6350 k = 0.4853 0.2802 0.2522 ( 5548 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3633 -8.3633 -0.6336 -0.6336 1.6500 1.6500 1.7062 1.7062 8.3253 8.3253 8.7202 8.7202 8.8293 8.8293 10.6600 10.6600 k = 0.4816 0.2781 0.2642 ( 5542 PWs) bands (ev): -41.9249 -41.9249 -41.9249 -41.9249 -8.3614 -8.3614 -0.6265 -0.6265 1.6295 1.6295 1.6934 1.6934 8.3477 8.3477 8.6975 8.6975 8.8611 8.8611 10.6907 10.6907 k = 0.4779 0.2759 0.2762 ( 5536 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3592 -8.3592 -0.6178 -0.6178 1.6037 1.6037 1.6792 1.6792 8.3680 8.3680 8.6782 8.6782 8.8999 8.8999 10.7258 10.7258 k = 0.4743 0.2738 0.2882 ( 5540 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3566 -8.3566 -0.6075 -0.6075 1.5727 1.5727 1.6639 1.6639 8.3789 8.3789 8.6701 8.6701 8.9454 8.9454 10.7644 10.7644 k = 0.4706 0.2717 0.3002 ( 5540 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3537 -8.3537 -0.5957 -0.5957 1.5370 1.5370 1.6473 1.6473 8.3727 8.3727 8.6813 8.6813 8.9976 8.9976 10.8054 10.8054 k = 0.4669 0.2696 0.3122 ( 5538 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3504 -8.3504 -0.5824 -0.5824 1.4972 1.4972 1.6295 1.6295 8.3473 8.3473 8.7145 8.7145 9.0563 9.0563 10.8478 10.8478 k = 0.4632 0.2674 0.3242 ( 5541 PWs) bands (ev): -41.9249 -41.9249 -41.9248 -41.9248 -8.3467 -8.3467 -0.5675 -0.5675 1.4536 1.4536 1.6104 1.6104 8.3067 8.3067 8.7655 8.7655 9.1214 9.1214 10.8905 10.8905 k = 0.4596 0.2653 0.3362 ( 5537 PWs) bands (ev): -41.9250 -41.9250 -41.9247 -41.9247 -8.3428 -8.3428 -0.5511 -0.5511 1.4067 1.4067 1.5902 1.5902 8.2564 8.2564 8.8295 8.8295 9.1926 9.1926 10.9327 10.9327 k = 0.4559 0.2632 0.3482 ( 5542 PWs) bands (ev): -41.9250 -41.9250 -41.9247 -41.9247 -8.3386 -8.3386 -0.5332 -0.5332 1.3570 1.3570 1.5689 1.5689 8.1996 8.1996 8.9029 8.9029 9.2699 9.2699 10.9734 10.9734 k = 0.4522 0.2611 0.3602 ( 5545 PWs) bands (ev): -41.9250 -41.9250 -41.9246 -41.9246 -8.3342 -8.3342 -0.5138 -0.5138 1.3049 1.3049 1.5467 1.5467 8.1386 8.1386 8.9837 8.9837 9.3530 9.3530 11.0118 11.0118 k = 0.4485 0.2590 0.3722 ( 5543 PWs) bands (ev): -41.9251 -41.9251 -41.9246 -41.9246 -8.3295 -8.3295 -0.4930 -0.4930 1.2508 1.2508 1.5236 1.5236 8.0746 8.0746 9.0704 9.0704 9.4417 9.4417 11.0473 11.0473 k = 0.4449 0.2568 0.3842 ( 5545 PWs) bands (ev): -41.9251 -41.9251 -41.9245 -41.9245 -8.3247 -8.3247 -0.4707 -0.4707 1.1950 1.1950 1.4997 1.4997 8.0087 8.0087 9.1620 9.1620 9.5359 9.5359 11.0791 11.0791 k = 0.4412 0.2547 0.3962 ( 5544 PWs) bands (ev): -41.9251 -41.9251 -41.9245 -41.9245 -8.3196 -8.3196 -0.4470 -0.4470 1.1380 1.1380 1.4753 1.4753 7.9413 7.9413 9.2576 9.2576 9.6353 9.6353 11.1069 11.1069 k = 0.4375 0.2526 0.4082 ( 5540 PWs) bands (ev): -41.9252 -41.9252 -41.9244 -41.9244 -8.3145 -8.3145 -0.4219 -0.4219 1.0801 1.0801 1.4504 1.4504 7.8730 7.8730 9.3564 9.3564 9.7396 9.7396 11.1302 11.1302 k = 0.4338 0.2505 0.4203 ( 5538 PWs) bands (ev): -41.9253 -41.9253 -41.9243 -41.9243 -8.3092 -8.3092 -0.3955 -0.3955 1.0216 1.0216 1.4252 1.4252 7.8041 7.8041 9.4576 9.4576 9.8487 9.8487 11.1490 11.1490 k = 0.4301 0.2483 0.4323 ( 5538 PWs) bands (ev): -41.9253 -41.9253 -41.9242 -41.9242 -8.3039 -8.3039 -0.3677 -0.3677 0.9630 0.9630 1.3998 1.3998 7.7349 7.7349 9.5603 9.5603 9.9623 9.9623 11.1634 11.1634 k = 0.4265 0.2462 0.4443 ( 5534 PWs) bands (ev): -41.9254 -41.9254 -41.9241 -41.9241 -8.2986 -8.2986 -0.3386 -0.3386 0.9044 0.9044 1.3744 1.3744 7.6657 7.6657 9.6634 9.6634 10.0801 10.0801 11.1737 11.1737 k = 0.4228 0.2441 0.4563 ( 5536 PWs) bands (ev): -41.9255 -41.9255 -41.9240 -41.9240 -8.2933 -8.2933 -0.3083 -0.3083 0.8462 0.8462 1.3490 1.3490 7.5967 7.5967 9.7658 9.7658 10.2018 10.2018 11.1809 11.1809 k = 0.4191 0.2420 0.4683 ( 5541 PWs) bands (ev): -41.9256 -41.9256 -41.9239 -41.9239 -8.2881 -8.2881 -0.2767 -0.2767 0.7887 0.7887 1.3238 1.3238 7.5281 7.5281 9.8659 9.8659 10.3270 10.3270 11.1861 11.1861 k = 0.4154 0.2399 0.4803 ( 5528 PWs) bands (ev): -41.9257 -41.9257 -41.9237 -41.9237 -8.2829 -8.2829 -0.2440 -0.2440 0.7322 0.7322 1.2989 1.2989 7.4601 7.4601 9.9619 9.9619 10.4553 10.4553 11.1911 11.1911 k = 0.4118 0.2377 0.4923 ( 5532 PWs) bands (ev): -41.9258 -41.9258 -41.9236 -41.9236 -8.2779 -8.2779 -0.2102 -0.2102 0.6768 0.6768 1.2744 1.2744 7.3929 7.3929 10.0513 10.0513 10.5863 10.5863 11.1982 11.1982 k = 0.4081 0.2356 0.5043 ( 5528 PWs) bands (ev): -41.9259 -41.9259 -41.9235 -41.9235 -8.2731 -8.2731 -0.1753 -0.1753 0.6229 0.6229 1.2505 1.2505 7.3266 7.3266 10.1313 10.1313 10.7193 10.7193 11.2103 11.2103 k = 0.4044 0.2335 0.5163 ( 5524 PWs) bands (ev): -41.9261 -41.9261 -41.9233 -41.9233 -8.2685 -8.2685 -0.1394 -0.1394 0.5706 0.5706 1.2272 1.2272 7.2614 7.2614 10.1988 10.1988 10.8536 10.8536 11.2304 11.2304 k = 0.4007 0.2314 0.5283 ( 5527 PWs) bands (ev): -41.9262 -41.9262 -41.9231 -41.9231 -8.2642 -8.2642 -0.1026 -0.1026 0.5203 0.5203 1.2046 1.2046 7.1974 7.1974 10.2510 10.2510 10.9881 10.9881 11.2611 11.2611 k = 0.3971 0.2292 0.5403 ( 5524 PWs) bands (ev): -41.9264 -41.9264 -41.9230 -41.9230 -8.2602 -8.2602 -0.0650 -0.0650 0.4721 0.4721 1.1828 1.1828 7.1348 7.1348 10.2860 10.2860 11.1214 11.1214 11.3036 11.3036 k = 0.3934 0.2271 0.5523 ( 5522 PWs) bands (ev): -41.9265 -41.9265 -41.9228 -41.9228 -8.2566 -8.2566 -0.0267 -0.0267 0.4263 0.4263 1.1618 1.1618 7.0738 7.0738 10.3038 10.3038 11.2517 11.2517 11.3572 11.3572 k = 0.3897 0.2250 0.5643 ( 5522 PWs) bands (ev): -41.9267 -41.9267 -41.9226 -41.9226 -8.2533 -8.2533 0.0121 0.0121 0.3831 0.3831 1.1419 1.1419 7.0144 7.0144 10.3057 10.3057 11.3761 11.3761 11.4192 11.4192 k = 0.3860 0.2229 0.5764 ( 5525 PWs) bands (ev): -41.9269 -41.9269 -41.9224 -41.9224 -8.2505 -8.2505 0.0511 0.0511 0.3430 0.3430 1.1230 1.1230 6.9568 6.9568 10.2942 10.2942 11.4813 11.4813 11.4951 11.4951 k = 0.3824 0.2208 0.5884 ( 5525 PWs) bands (ev): -41.9271 -41.9271 -41.9222 -41.9222 -8.2481 -8.2481 0.0896 0.0896 0.3068 0.3068 1.1052 1.1052 6.9012 6.9012 10.2720 10.2720 11.5467 11.5467 11.5960 11.5960 k = 0.3787 0.2186 0.6004 ( 5531 PWs) bands (ev): -41.9273 -41.9273 -41.9220 -41.9220 -8.2463 -8.2463 0.1261 0.1261 0.2760 0.2760 1.0885 1.0885 6.8477 6.8477 10.2415 10.2415 11.6031 11.6031 11.6812 11.6812 k = 0.3750 0.2165 0.6124 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.6250-0.0722 0.4082 ( 5536 PWs) bands (ev): -41.9275 -41.9275 -41.9218 -41.9218 -8.2450 -8.2450 0.1551 0.1551 0.2560 0.2560 1.0731 1.0731 6.7964 6.7964 10.2047 10.2047 11.6478 11.6478 11.7459 11.7459 k = 0.6188-0.0830 0.4082 ( 5526 PWs) bands (ev): -41.9279 -41.9279 -41.9214 -41.9214 -8.2434 -8.2434 0.1897 0.1897 0.2411 0.2411 1.0484 1.0484 6.7111 6.7111 10.1336 10.1336 11.7201 11.7201 11.8384 11.8384 k = 0.6125-0.0938 0.4082 ( 5538 PWs) bands (ev): -41.9282 -41.9282 -41.9210 -41.9210 -8.2421 -8.2421 0.2045 0.2045 0.2485 0.2485 1.0247 1.0247 6.6256 6.6256 10.0569 10.0569 11.8052 11.8052 11.9326 11.9326 k = 0.6062-0.1046 0.4082 ( 5538 PWs) bands (ev): -41.9286 -41.9286 -41.9207 -41.9207 -8.2411 -8.2411 0.1935 0.1935 0.2840 0.2840 1.0021 1.0021 6.5404 6.5404 9.9783 9.9783 11.8994 11.8994 12.0282 12.0282 k = 0.6000-0.1155 0.4082 ( 5538 PWs) bands (ev): -41.9289 -41.9289 -41.9203 -41.9203 -8.2404 -8.2404 0.1787 0.1787 0.3250 0.3250 0.9804 0.9804 6.4556 6.4556 9.9002 9.9002 11.9997 11.9997 12.1248 12.1248 k = 0.5938-0.1263 0.4082 ( 5522 PWs) bands (ev): -41.9292 -41.9292 -41.9200 -41.9200 -8.2399 -8.2399 0.1641 0.1641 0.3675 0.3675 0.9599 0.9599 6.3719 6.3719 9.8245 9.8245 12.1040 12.1040 12.2222 12.2222 k = 0.5875-0.1371 0.4082 ( 5526 PWs) bands (ev): -41.9295 -41.9295 -41.9197 -41.9197 -8.2396 -8.2396 0.1502 0.1502 0.4105 0.4105 0.9406 0.9406 6.2896 6.2896 9.7521 9.7521 12.2107 12.2107 12.3198 12.3198 k = 0.5813-0.1479 0.4082 ( 5530 PWs) bands (ev): -41.9298 -41.9298 -41.9195 -41.9195 -8.2395 -8.2395 0.1371 0.1371 0.4535 0.4535 0.9225 0.9225 6.2093 6.2093 9.6838 9.6838 12.3185 12.3185 12.4173 12.4173 k = 0.5750-0.1588 0.4082 ( 5526 PWs) bands (ev): -41.9300 -41.9300 -41.9192 -41.9192 -8.2395 -8.2395 0.1250 0.1250 0.4959 0.4959 0.9056 0.9056 6.1314 6.1314 9.6202 9.6202 12.4261 12.4261 12.5141 12.5141 k = 0.5687-0.1696 0.4082 ( 5524 PWs) bands (ev): -41.9303 -41.9303 -41.9190 -41.9190 -8.2396 -8.2396 0.1138 0.1138 0.5374 0.5374 0.8899 0.8899 6.0567 6.0567 9.5615 9.5615 12.5323 12.5323 12.6096 12.6096 k = 0.5625-0.1804 0.4082 ( 5530 PWs) bands (ev): -41.9305 -41.9305 -41.9187 -41.9187 -8.2398 -8.2398 0.1036 0.1036 0.5773 0.5773 0.8757 0.8757 5.9857 5.9857 9.5079 9.5079 12.6361 12.6361 12.7032 12.7032 k = 0.5563-0.1912 0.4082 ( 5524 PWs) bands (ev): -41.9307 -41.9307 -41.9185 -41.9185 -8.2401 -8.2401 0.0944 0.0944 0.6153 0.6153 0.8627 0.8627 5.9189 5.9189 9.4594 9.4594 12.7362 12.7362 12.7940 12.7940 k = 0.5500-0.2021 0.4082 ( 5524 PWs) bands (ev): -41.9309 -41.9309 -41.9184 -41.9184 -8.2404 -8.2404 0.0861 0.0861 0.6508 0.6508 0.8513 0.8513 5.8571 5.8571 9.4162 9.4162 12.8314 12.8314 12.8812 12.8812 k = 0.5437-0.2129 0.4082 ( 5524 PWs) bands (ev): -41.9310 -41.9310 -41.9182 -41.9182 -8.2407 -8.2407 0.0788 0.0788 0.6833 0.6833 0.8413 0.8413 5.8008 5.8008 9.3781 9.3781 12.9202 12.9202 12.9637 12.9637 k = 0.5375-0.2237 0.4082 ( 5520 PWs) bands (ev): -41.9311 -41.9311 -41.9181 -41.9181 -8.2411 -8.2411 0.0725 0.0725 0.7123 0.7123 0.8330 0.8330 5.7506 5.7506 9.3453 9.3453 13.0011 13.0011 13.0402 13.0402 k = 0.5312-0.2345 0.4082 ( 5518 PWs) bands (ev): -41.9313 -41.9313 -41.9179 -41.9179 -8.2414 -8.2414 0.0671 0.0671 0.7370 0.7370 0.8266 0.8266 5.7070 5.7070 9.3176 9.3176 13.0728 13.0728 13.1093 13.1093 k = 0.5250-0.2454 0.4082 ( 5518 PWs) bands (ev): -41.9314 -41.9314 -41.9178 -41.9178 -8.2416 -8.2416 0.0628 0.0628 0.7568 0.7568 0.8223 0.8223 5.6706 5.6706 9.2950 9.2950 13.1339 13.1339 13.1693 13.1693 k = 0.5188-0.2562 0.4082 ( 5518 PWs) bands (ev): -41.9314 -41.9314 -41.9178 -41.9178 -8.2419 -8.2419 0.0594 0.0594 0.7708 0.7708 0.8207 0.8207 5.6419 5.6419 9.2775 9.2775 13.1830 13.1830 13.2183 13.2183 k = 0.5125-0.2670 0.4082 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2420 -8.2420 0.0569 0.0569 0.7791 0.7791 0.8216 0.8216 5.6210 5.6210 9.2650 9.2650 13.2191 13.2191 13.2547 13.2547 k = 0.5062-0.2778 0.4082 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2421 -8.2421 0.0555 0.0555 0.7828 0.7828 0.8234 0.8234 5.6084 5.6084 9.2576 9.2576 13.2412 13.2412 13.2772 13.2772 k = 0.5000-0.2887 0.4082 ( 5514 PWs) bands (ev): -41.9315 -41.9315 -41.9177 -41.9177 -8.2422 -8.2422 0.0550 0.0550 0.7838 0.7838 0.8243 0.8243 5.6042 5.6042 9.2551 9.2551 13.2487 13.2487 13.2848 13.2848 Writing output data file Li2S.save init_run : 0.16s CPU 0.27s WALL ( 1 calls) electrons : 61.88s CPU 62.92s 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 : 61.87s CPU 62.91s 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 : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 368 calls) cegterg : 52.54s CPU 53.18s WALL ( 404 calls) Called by sum_band: Called by *egterg: h_psi : 41.58s CPU 42.28s WALL ( 5900 calls) s_psi : 0.85s CPU 0.80s WALL ( 5900 calls) g_psi : 0.11s CPU 0.11s WALL ( 5128 calls) cdiaghg : 11.97s CPU 12.27s WALL ( 5496 calls) cegterg:over : 1.38s CPU 1.33s WALL ( 5128 calls) cegterg:upda : 1.16s CPU 1.23s WALL ( 5128 calls) cegterg:last : 0.65s CPU 0.70s WALL ( 1129 calls) cdiaghg:chol : 0.62s CPU 0.71s WALL ( 5496 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 5496 calls) cdiaghg:para : 0.84s CPU 0.89s WALL ( 10992 calls) Called by h_psi: h_psi:vloc : 39.64s CPU 40.26s WALL ( 5900 calls) h_psi:vnl : 1.89s CPU 1.97s WALL ( 5900 calls) add_vuspsi : 1.00s CPU 0.95s WALL ( 5900 calls) General routines calbec : 0.87s CPU 1.00s WALL ( 5900 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 37.66s CPU 38.33s WALL ( 298880 calls) davcio : 0.10s CPU 0.13s WALL ( 736 calls) Parallel routines fft_scatter : 11.35s CPU 11.61s WALL ( 298895 calls) PWSCF : 1m11.12s CPU 1m21.81s WALL This run was terminated on: 20:17:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=