Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:25 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: ./TePb.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 26 7 650 541 85 Max 30 27 8 655 556 90 Sum 1069 955 283 23505 19795 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.6241 a.u. unit-cell volume = 453.5481 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.624080 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Te 6.00 127.60000 Te( 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= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0000000 0.0816326), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 -0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 -0.0000000 0.1938775), wk = 0.0030488 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 -0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 -0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 -0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 -0.0000000 0.3061224), wk = 0.0030488 k( 32) = ( 0.3163265 -0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 -0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 -0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 -0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 -0.0000000 0.4183673), wk = 0.0030488 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 -0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 -0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 -0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 -0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038461), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586538), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649038 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813953), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558139), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186046), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 19795 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 146, 28) NL pseudopotentials 0.08 Mb ( 73, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 146, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./TePb.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.8 secs Computing kpt #: 14 total cpu time spent up to now is 5.0 secs Computing kpt #: 15 total cpu time spent up to now is 5.1 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.2 secs Computing kpt #: 24 total cpu time spent up to now is 6.4 secs Computing kpt #: 25 total cpu time spent up to now is 6.5 secs Computing kpt #: 26 total cpu time spent up to now is 6.6 secs Computing kpt #: 27 total cpu time spent up to now is 6.8 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.1 secs Computing kpt #: 31 total cpu time spent up to now is 7.3 secs Computing kpt #: 32 total cpu time spent up to now is 7.4 secs Computing kpt #: 33 total cpu time spent up to now is 7.5 secs Computing kpt #: 34 total cpu time spent up to now is 7.7 secs Computing kpt #: 35 total cpu time spent up to now is 7.8 secs Computing kpt #: 36 total cpu time spent up to now is 7.9 secs Computing kpt #: 37 total cpu time spent up to now is 8.0 secs Computing kpt #: 38 total cpu time spent up to now is 8.2 secs Computing kpt #: 39 total cpu time spent up to now is 8.3 secs Computing kpt #: 40 total cpu time spent up to now is 8.4 secs Computing kpt #: 41 total cpu time spent up to now is 8.6 secs Computing kpt #: 42 total cpu time spent up to now is 8.7 secs Computing kpt #: 43 total cpu time spent up to now is 8.8 secs Computing kpt #: 44 total cpu time spent up to now is 8.9 secs Computing kpt #: 45 total cpu time spent up to now is 9.0 secs Computing kpt #: 46 total cpu time spent up to now is 9.2 secs Computing kpt #: 47 total cpu time spent up to now is 9.3 secs Computing kpt #: 48 total cpu time spent up to now is 9.4 secs Computing kpt #: 49 total cpu time spent up to now is 9.5 secs Computing kpt #: 50 total cpu time spent up to now is 9.6 secs Computing kpt #: 51 total cpu time spent up to now is 9.8 secs Computing kpt #: 52 total cpu time spent up to now is 9.9 secs Computing kpt #: 53 total cpu time spent up to now is 10.0 secs Computing kpt #: 54 total cpu time spent up to now is 10.1 secs Computing kpt #: 55 total cpu time spent up to now is 10.3 secs Computing kpt #: 56 total cpu time spent up to now is 10.4 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 10.8 secs Computing kpt #: 60 total cpu time spent up to now is 10.9 secs Computing kpt #: 61 total cpu time spent up to now is 11.0 secs Computing kpt #: 62 total cpu time spent up to now is 11.2 secs Computing kpt #: 63 total cpu time spent up to now is 11.3 secs Computing kpt #: 64 total cpu time spent up to now is 11.4 secs Computing kpt #: 65 total cpu time spent up to now is 11.6 secs Computing kpt #: 66 total cpu time spent up to now is 11.7 secs Computing kpt #: 67 total cpu time spent up to now is 11.8 secs Computing kpt #: 68 total cpu time spent up to now is 12.0 secs Computing kpt #: 69 total cpu time spent up to now is 12.1 secs Computing kpt #: 70 total cpu time spent up to now is 12.3 secs Computing kpt #: 71 total cpu time spent up to now is 12.4 secs Computing kpt #: 72 total cpu time spent up to now is 12.5 secs Computing kpt #: 73 total cpu time spent up to now is 12.7 secs Computing kpt #: 74 total cpu time spent up to now is 12.8 secs Computing kpt #: 75 total cpu time spent up to now is 13.0 secs Computing kpt #: 76 total cpu time spent up to now is 13.2 secs Computing kpt #: 77 total cpu time spent up to now is 13.4 secs Computing kpt #: 78 total cpu time spent up to now is 13.5 secs Computing kpt #: 79 total cpu time spent up to now is 13.7 secs Computing kpt #: 80 total cpu time spent up to now is 13.9 secs Computing kpt #: 81 total cpu time spent up to now is 14.0 secs Computing kpt #: 82 total cpu time spent up to now is 14.2 secs Computing kpt #: 83 total cpu time spent up to now is 14.3 secs Computing kpt #: 84 total cpu time spent up to now is 14.5 secs Computing kpt #: 85 total cpu time spent up to now is 14.6 secs Computing kpt #: 86 total cpu time spent up to now is 14.7 secs Computing kpt #: 87 total cpu time spent up to now is 14.9 secs Computing kpt #: 88 total cpu time spent up to now is 15.0 secs Computing kpt #: 89 total cpu time spent up to now is 15.2 secs Computing kpt #: 90 total cpu time spent up to now is 15.3 secs Computing kpt #: 91 total cpu time spent up to now is 15.5 secs Computing kpt #: 92 total cpu time spent up to now is 15.6 secs Computing kpt #: 93 total cpu time spent up to now is 15.7 secs Computing kpt #: 94 total cpu time spent up to now is 15.9 secs Computing kpt #: 95 total cpu time spent up to now is 16.0 secs Computing kpt #: 96 total cpu time spent up to now is 16.1 secs Computing kpt #: 97 total cpu time spent up to now is 16.3 secs Computing kpt #: 98 total cpu time spent up to now is 16.4 secs Computing kpt #: 99 total cpu time spent up to now is 16.6 secs Computing kpt #: 100 total cpu time spent up to now is 16.7 secs Computing kpt #: 101 total cpu time spent up to now is 16.8 secs Computing kpt #: 102 total cpu time spent up to now is 17.0 secs Computing kpt #: 103 total cpu time spent up to now is 17.1 secs Computing kpt #: 104 total cpu time spent up to now is 17.3 secs Computing kpt #: 105 total cpu time spent up to now is 17.4 secs Computing kpt #: 106 total cpu time spent up to now is 17.6 secs Computing kpt #: 107 total cpu time spent up to now is 17.8 secs Computing kpt #: 108 total cpu time spent up to now is 18.0 secs Computing kpt #: 109 total cpu time spent up to now is 18.2 secs Computing kpt #: 110 total cpu time spent up to now is 18.4 secs Computing kpt #: 111 total cpu time spent up to now is 18.6 secs Computing kpt #: 112 total cpu time spent up to now is 18.8 secs Computing kpt #: 113 total cpu time spent up to now is 19.0 secs Computing kpt #: 114 total cpu time spent up to now is 19.1 secs Computing kpt #: 115 total cpu time spent up to now is 19.3 secs Computing kpt #: 116 total cpu time spent up to now is 19.5 secs Computing kpt #: 117 total cpu time spent up to now is 19.7 secs Computing kpt #: 118 total cpu time spent up to now is 19.9 secs Computing kpt #: 119 total cpu time spent up to now is 20.1 secs Computing kpt #: 120 total cpu time spent up to now is 20.3 secs Computing kpt #: 121 total cpu time spent up to now is 20.5 secs Computing kpt #: 122 total cpu time spent up to now is 20.7 secs Computing kpt #: 123 total cpu time spent up to now is 20.9 secs Computing kpt #: 124 total cpu time spent up to now is 21.0 secs Computing kpt #: 125 total cpu time spent up to now is 21.3 secs Computing kpt #: 126 total cpu time spent up to now is 21.5 secs Computing kpt #: 127 total cpu time spent up to now is 21.7 secs Computing kpt #: 128 total cpu time spent up to now is 21.9 secs Computing kpt #: 129 total cpu time spent up to now is 22.0 secs Computing kpt #: 130 total cpu time spent up to now is 22.3 secs Computing kpt #: 131 total cpu time spent up to now is 22.5 secs Computing kpt #: 132 total cpu time spent up to now is 22.7 secs Computing kpt #: 133 total cpu time spent up to now is 22.9 secs Computing kpt #: 134 total cpu time spent up to now is 23.1 secs Computing kpt #: 135 total cpu time spent up to now is 23.3 secs Computing kpt #: 136 total cpu time spent up to now is 23.5 secs Computing kpt #: 137 total cpu time spent up to now is 23.8 secs Computing kpt #: 138 total cpu time spent up to now is 24.0 secs Computing kpt #: 139 total cpu time spent up to now is 24.2 secs Computing kpt #: 140 total cpu time spent up to now is 24.5 secs Computing kpt #: 141 total cpu time spent up to now is 24.7 secs Computing kpt #: 142 total cpu time spent up to now is 24.9 secs Computing kpt #: 143 total cpu time spent up to now is 25.2 secs Computing kpt #: 144 total cpu time spent up to now is 25.4 secs Computing kpt #: 145 total cpu time spent up to now is 25.7 secs Computing kpt #: 146 total cpu time spent up to now is 26.0 secs Computing kpt #: 147 total cpu time spent up to now is 26.3 secs Computing kpt #: 148 total cpu time spent up to now is 26.6 secs Computing kpt #: 149 total cpu time spent up to now is 26.8 secs Computing kpt #: 150 total cpu time spent up to now is 27.1 secs Computing kpt #: 151 total cpu time spent up to now is 27.4 secs Computing kpt #: 152 total cpu time spent up to now is 27.7 secs Computing kpt #: 153 total cpu time spent up to now is 28.0 secs Computing kpt #: 154 total cpu time spent up to now is 28.3 secs Computing kpt #: 155 total cpu time spent up to now is 28.5 secs Computing kpt #: 156 total cpu time spent up to now is 28.7 secs Computing kpt #: 157 total cpu time spent up to now is 29.0 secs Computing kpt #: 158 total cpu time spent up to now is 29.2 secs Computing kpt #: 159 total cpu time spent up to now is 29.4 secs Computing kpt #: 160 total cpu time spent up to now is 29.6 secs Computing kpt #: 161 total cpu time spent up to now is 29.8 secs Computing kpt #: 162 total cpu time spent up to now is 30.0 secs Computing kpt #: 163 total cpu time spent up to now is 30.2 secs Computing kpt #: 164 total cpu time spent up to now is 30.4 secs Computing kpt #: 165 total cpu time spent up to now is 30.6 secs Computing kpt #: 166 total cpu time spent up to now is 30.8 secs Computing kpt #: 167 total cpu time spent up to now is 31.0 secs Computing kpt #: 168 total cpu time spent up to now is 31.1 secs Computing kpt #: 169 total cpu time spent up to now is 31.3 secs Computing kpt #: 170 total cpu time spent up to now is 31.5 secs Computing kpt #: 171 total cpu time spent up to now is 31.7 secs Computing kpt #: 172 total cpu time spent up to now is 31.8 secs Computing kpt #: 173 total cpu time spent up to now is 32.0 secs Computing kpt #: 174 total cpu time spent up to now is 32.1 secs Computing kpt #: 175 total cpu time spent up to now is 32.3 secs Computing kpt #: 176 total cpu time spent up to now is 32.4 secs Computing kpt #: 177 total cpu time spent up to now is 32.6 secs Computing kpt #: 178 total cpu time spent up to now is 32.7 secs Computing kpt #: 179 total cpu time spent up to now is 32.9 secs Computing kpt #: 180 total cpu time spent up to now is 33.0 secs Computing kpt #: 181 total cpu time spent up to now is 33.2 secs Computing kpt #: 182 total cpu time spent up to now is 33.3 secs Computing kpt #: 183 total cpu time spent up to now is 33.5 secs Computing kpt #: 184 total cpu time spent up to now is 33.6 secs Computing kpt #: 185 total cpu time spent up to now is 33.8 secs Computing kpt #: 186 total cpu time spent up to now is 33.9 secs Computing kpt #: 187 total cpu time spent up to now is 34.1 secs Computing kpt #: 188 total cpu time spent up to now is 34.2 secs Computing kpt #: 189 total cpu time spent up to now is 34.4 secs Computing kpt #: 190 total cpu time spent up to now is 34.5 secs Computing kpt #: 191 total cpu time spent up to now is 34.7 secs Computing kpt #: 192 total cpu time spent up to now is 34.9 secs Computing kpt #: 193 total cpu time spent up to now is 35.0 secs Computing kpt #: 194 total cpu time spent up to now is 35.2 secs Computing kpt #: 195 total cpu time spent up to now is 35.4 secs Computing kpt #: 196 total cpu time spent up to now is 35.6 secs Computing kpt #: 197 total cpu time spent up to now is 35.7 secs Computing kpt #: 198 total cpu time spent up to now is 35.9 secs Computing kpt #: 199 total cpu time spent up to now is 36.1 secs Computing kpt #: 200 total cpu time spent up to now is 36.3 secs Computing kpt #: 201 total cpu time spent up to now is 36.4 secs Computing kpt #: 202 total cpu time spent up to now is 36.6 secs Computing kpt #: 203 total cpu time spent up to now is 36.8 secs Computing kpt #: 204 total cpu time spent up to now is 36.9 secs Computing kpt #: 205 total cpu time spent up to now is 37.1 secs Computing kpt #: 206 total cpu time spent up to now is 37.2 secs Computing kpt #: 207 total cpu time spent up to now is 37.4 secs Computing kpt #: 208 total cpu time spent up to now is 38.2 secs Computing kpt #: 209 total cpu time spent up to now is 38.3 secs Computing kpt #: 210 total cpu time spent up to now is 38.4 secs Computing kpt #: 211 total cpu time spent up to now is 38.6 secs Computing kpt #: 212 total cpu time spent up to now is 38.7 secs Computing kpt #: 213 total cpu time spent up to now is 38.9 secs Computing kpt #: 214 total cpu time spent up to now is 39.0 secs Computing kpt #: 215 total cpu time spent up to now is 39.1 secs Computing kpt #: 216 total cpu time spent up to now is 39.3 secs Computing kpt #: 217 total cpu time spent up to now is 39.4 secs Computing kpt #: 218 total cpu time spent up to now is 39.6 secs Computing kpt #: 219 total cpu time spent up to now is 39.7 secs Computing kpt #: 220 total cpu time spent up to now is 39.8 secs Computing kpt #: 221 total cpu time spent up to now is 40.0 secs Computing kpt #: 222 total cpu time spent up to now is 40.1 secs Computing kpt #: 223 total cpu time spent up to now is 40.2 secs Computing kpt #: 224 total cpu time spent up to now is 40.4 secs Computing kpt #: 225 total cpu time spent up to now is 40.5 secs Computing kpt #: 226 total cpu time spent up to now is 40.7 secs Computing kpt #: 227 total cpu time spent up to now is 40.8 secs Computing kpt #: 228 total cpu time spent up to now is 40.9 secs Computing kpt #: 229 total cpu time spent up to now is 41.1 secs Computing kpt #: 230 total cpu time spent up to now is 41.2 secs Computing kpt #: 231 total cpu time spent up to now is 41.3 secs Computing kpt #: 232 total cpu time spent up to now is 41.5 secs Computing kpt #: 233 total cpu time spent up to now is 41.6 secs Computing kpt #: 234 total cpu time spent up to now is 41.8 secs Computing kpt #: 235 total cpu time spent up to now is 41.9 secs Computing kpt #: 236 total cpu time spent up to now is 42.1 secs Computing kpt #: 237 total cpu time spent up to now is 42.2 secs Computing kpt #: 238 total cpu time spent up to now is 42.4 secs Computing kpt #: 239 total cpu time spent up to now is 42.6 secs Computing kpt #: 240 total cpu time spent up to now is 42.7 secs Computing kpt #: 241 total cpu time spent up to now is 42.9 secs Computing kpt #: 242 total cpu time spent up to now is 43.1 secs Computing kpt #: 243 total cpu time spent up to now is 43.2 secs Computing kpt #: 244 total cpu time spent up to now is 43.4 secs Computing kpt #: 245 total cpu time spent up to now is 43.6 secs Computing kpt #: 246 total cpu time spent up to now is 43.8 secs Computing kpt #: 247 total cpu time spent up to now is 44.0 secs Computing kpt #: 248 total cpu time spent up to now is 44.2 secs Computing kpt #: 249 total cpu time spent up to now is 44.4 secs Computing kpt #: 250 total cpu time spent up to now is 44.6 secs Computing kpt #: 251 total cpu time spent up to now is 44.7 secs Computing kpt #: 252 total cpu time spent up to now is 44.9 secs Computing kpt #: 253 total cpu time spent up to now is 45.1 secs Computing kpt #: 254 total cpu time spent up to now is 45.3 secs Computing kpt #: 255 total cpu time spent up to now is 45.5 secs Computing kpt #: 256 total cpu time spent up to now is 45.7 secs Computing kpt #: 257 total cpu time spent up to now is 45.9 secs Computing kpt #: 258 total cpu time spent up to now is 46.1 secs Computing kpt #: 259 total cpu time spent up to now is 46.3 secs Computing kpt #: 260 total cpu time spent up to now is 46.4 secs Computing kpt #: 261 total cpu time spent up to now is 46.6 secs Computing kpt #: 262 total cpu time spent up to now is 46.8 secs Computing kpt #: 263 total cpu time spent up to now is 47.0 secs Computing kpt #: 264 total cpu time spent up to now is 47.2 secs Computing kpt #: 265 total cpu time spent up to now is 47.4 secs Computing kpt #: 266 total cpu time spent up to now is 47.6 secs Computing kpt #: 267 total cpu time spent up to now is 47.7 secs Computing kpt #: 268 total cpu time spent up to now is 47.9 secs Computing kpt #: 269 total cpu time spent up to now is 48.1 secs Computing kpt #: 270 total cpu time spent up to now is 48.3 secs Computing kpt #: 271 total cpu time spent up to now is 48.5 secs Computing kpt #: 272 total cpu time spent up to now is 48.6 secs Computing kpt #: 273 total cpu time spent up to now is 48.8 secs Computing kpt #: 274 total cpu time spent up to now is 49.0 secs Computing kpt #: 275 total cpu time spent up to now is 49.2 secs Computing kpt #: 276 total cpu time spent up to now is 49.4 secs Computing kpt #: 277 total cpu time spent up to now is 49.5 secs Computing kpt #: 278 total cpu time spent up to now is 49.7 secs Computing kpt #: 279 total cpu time spent up to now is 49.8 secs Computing kpt #: 280 total cpu time spent up to now is 50.0 secs Computing kpt #: 281 total cpu time spent up to now is 50.1 secs Computing kpt #: 282 total cpu time spent up to now is 50.3 secs Computing kpt #: 283 total cpu time spent up to now is 50.5 secs Computing kpt #: 284 total cpu time spent up to now is 50.7 secs Computing kpt #: 285 total cpu time spent up to now is 50.9 secs Computing kpt #: 286 total cpu time spent up to now is 51.0 secs Computing kpt #: 287 total cpu time spent up to now is 51.2 secs Computing kpt #: 288 total cpu time spent up to now is 51.4 secs Computing kpt #: 289 total cpu time spent up to now is 51.5 secs Computing kpt #: 290 total cpu time spent up to now is 51.7 secs Computing kpt #: 291 total cpu time spent up to now is 51.9 secs Computing kpt #: 292 total cpu time spent up to now is 52.0 secs Computing kpt #: 293 total cpu time spent up to now is 52.2 secs Computing kpt #: 294 total cpu time spent up to now is 52.3 secs Computing kpt #: 295 total cpu time spent up to now is 52.5 secs Computing kpt #: 296 total cpu time spent up to now is 52.6 secs Computing kpt #: 297 total cpu time spent up to now is 52.8 secs Computing kpt #: 298 total cpu time spent up to now is 52.9 secs Computing kpt #: 299 total cpu time spent up to now is 53.1 secs Computing kpt #: 300 total cpu time spent up to now is 53.2 secs Computing kpt #: 301 total cpu time spent up to now is 53.3 secs Computing kpt #: 302 total cpu time spent up to now is 53.5 secs Computing kpt #: 303 total cpu time spent up to now is 53.6 secs Computing kpt #: 304 total cpu time spent up to now is 53.7 secs Computing kpt #: 305 total cpu time spent up to now is 53.9 secs Computing kpt #: 306 total cpu time spent up to now is 54.0 secs Computing kpt #: 307 total cpu time spent up to now is 54.2 secs Computing kpt #: 308 total cpu time spent up to now is 54.3 secs Computing kpt #: 309 total cpu time spent up to now is 54.4 secs Computing kpt #: 310 total cpu time spent up to now is 54.6 secs Computing kpt #: 311 total cpu time spent up to now is 54.7 secs Computing kpt #: 312 total cpu time spent up to now is 54.8 secs Computing kpt #: 313 total cpu time spent up to now is 55.0 secs Computing kpt #: 314 total cpu time spent up to now is 55.1 secs Computing kpt #: 315 total cpu time spent up to now is 55.2 secs Computing kpt #: 316 total cpu time spent up to now is 55.4 secs Computing kpt #: 317 total cpu time spent up to now is 55.5 secs Computing kpt #: 318 total cpu time spent up to now is 55.6 secs Computing kpt #: 319 total cpu time spent up to now is 55.7 secs Computing kpt #: 320 total cpu time spent up to now is 55.9 secs Computing kpt #: 321 total cpu time spent up to now is 56.0 secs Computing kpt #: 322 total cpu time spent up to now is 56.1 secs Computing kpt #: 323 total cpu time spent up to now is 56.3 secs Computing kpt #: 324 total cpu time spent up to now is 56.4 secs Computing kpt #: 325 total cpu time spent up to now is 56.5 secs Computing kpt #: 326 total cpu time spent up to now is 56.6 secs Computing kpt #: 327 total cpu time spent up to now is 56.8 secs Computing kpt #: 328 total cpu time spent up to now is 56.9 secs ethr = 5.00E-08, avg # of iterations = 19.2 total cpu time spent up to now is 56.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5777 -4.5777 1.9627 1.9627 5.3033 5.3033 6.4324 6.4324 6.4324 6.4324 10.0734 10.0734 12.2313 12.2313 12.2313 12.2313 13.2563 13.2563 k = 0.0102-0.0059 0.0083 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5765 -4.5765 1.9582 1.9582 5.3048 5.3048 6.4305 6.4305 6.4363 6.4363 10.0687 10.0687 12.2128 12.2128 12.2296 12.2296 13.2521 13.2521 k = 0.0204-0.0118 0.0167 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0123 -8.0123 -8.0047 -8.0047 -4.5729 -4.5729 1.9450 1.9450 5.3089 5.3089 6.4246 6.4246 6.4481 6.4481 10.0542 10.0542 12.1597 12.1597 12.2249 12.2249 13.2356 13.2356 k = 0.0306-0.0177 0.0250 ( 2441 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0125 -8.0125 -8.0123 -8.0123 -8.0046 -8.0046 -4.5669 -4.5669 1.9234 1.9234 5.3151 5.3151 6.4149 6.4149 6.4680 6.4680 10.0294 10.0294 12.0787 12.0787 12.2178 12.2178 13.2013 13.2013 k = 0.0408-0.0236 0.0333 ( 2449 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0127 -8.0127 -8.0122 -8.0122 -8.0045 -8.0045 -4.5586 -4.5586 1.8938 1.8938 5.3221 5.3221 6.4014 6.4014 6.4965 6.4965 9.9936 9.9936 11.9782 11.9782 12.2091 12.2091 13.1500 13.1500 k = 0.0510-0.0295 0.0417 ( 2457 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0129 -8.0129 -8.0121 -8.0121 -8.0043 -8.0043 -4.5479 -4.5479 1.8571 1.8571 5.3288 5.3288 6.3842 6.3842 6.5339 6.5339 9.9456 9.9456 11.8670 11.8670 12.1999 12.1999 13.0860 13.0860 k = 0.0612-0.0353 0.0500 ( 2465 PWs) bands (ev): -10.5679 -10.5679 -10.5677 -10.5677 -8.0131 -8.0131 -8.0121 -8.0121 -8.0041 -8.0041 -4.5349 -4.5349 1.8139 1.8139 5.3338 5.3338 6.3635 6.3635 6.5805 6.5805 9.8843 9.8843 11.7532 11.7532 12.1911 12.1911 13.0131 13.0131 k = 0.0714-0.0412 0.0583 ( 2473 PWs) bands (ev): -10.5679 -10.5679 -10.5677 -10.5677 -8.0134 -8.0134 -8.0120 -8.0120 -8.0039 -8.0039 -4.5195 -4.5195 1.7651 1.7651 5.3359 5.3359 6.3394 6.3394 6.6361 6.6361 9.8089 9.8089 11.6435 11.6435 12.1835 12.1835 12.9342 12.9342 k = 0.0816-0.0471 0.0667 ( 2481 PWs) bands (ev): -10.5679 -10.5679 -10.5676 -10.5676 -8.0138 -8.0138 -8.0119 -8.0119 -8.0036 -8.0036 -4.5018 -4.5018 1.7116 1.7116 5.3344 5.3344 6.3121 6.3121 6.6999 6.6999 9.7194 9.7194 11.5430 11.5430 12.1779 12.1779 12.8512 12.8512 k = 0.0918-0.0530 0.0750 ( 2481 PWs) bands (ev): -10.5679 -10.5679 -10.5675 -10.5675 -8.0142 -8.0142 -8.0118 -8.0118 -8.0033 -8.0033 -4.4817 -4.4817 1.6541 1.6541 5.3285 5.3285 6.2819 6.2819 6.7708 6.7708 9.6168 9.6168 11.4549 11.4549 12.1749 12.1749 12.7658 12.7658 k = 0.1020-0.0589 0.0833 ( 2489 PWs) bands (ev): -10.5679 -10.5679 -10.5674 -10.5674 -8.0147 -8.0147 -8.0116 -8.0116 -8.0030 -8.0030 -4.4593 -4.4593 1.5935 1.5935 5.3181 5.3181 6.2488 6.2488 6.8465 6.8465 9.5035 9.5035 11.3811 11.3811 12.1748 12.1748 12.6791 12.6791 k = 0.1122-0.0648 0.0916 ( 2489 PWs) bands (ev): -10.5680 -10.5680 -10.5673 -10.5673 -8.0152 -8.0152 -8.0115 -8.0115 -8.0025 -8.0025 -4.4346 -4.4346 1.5305 1.5305 5.3032 5.3032 6.2133 6.2133 6.9241 6.9241 9.3835 9.3835 11.3219 11.3219 12.1781 12.1781 12.5920 12.5920 k = 0.1224-0.0707 0.1000 ( 2485 PWs) bands (ev): -10.5680 -10.5680 -10.5672 -10.5672 -8.0158 -8.0158 -8.0114 -8.0114 -8.0021 -8.0021 -4.4077 -4.4077 1.4658 1.4658 5.2839 5.2839 6.1754 6.1754 6.9992 6.9992 9.2626 9.2626 11.2766 11.2766 12.1847 12.1847 12.5051 12.5051 k = 0.1327-0.0766 0.1083 ( 2485 PWs) bands (ev): -10.5680 -10.5680 -10.5671 -10.5671 -8.0164 -8.0164 -8.0114 -8.0114 -8.0016 -8.0016 -4.3785 -4.3785 1.4000 1.4000 5.2606 5.2606 6.1354 6.1354 7.0661 7.0661 9.1482 9.1482 11.2441 11.2441 12.1950 12.1950 12.4190 12.4190 k = 0.1429-0.0825 0.1166 ( 2473 PWs) bands (ev): -10.5681 -10.5681 -10.5670 -10.5670 -8.0172 -8.0172 -8.0113 -8.0113 -8.0011 -8.0011 -4.3470 -4.3470 1.3336 1.3336 5.2337 5.2337 6.0936 6.0936 7.1173 7.1173 9.0492 9.0492 11.2229 11.2229 12.2086 12.2086 12.3342 12.3342 k = 0.1531-0.0884 0.1250 ( 2481 PWs) bands (ev): -10.5681 -10.5681 -10.5669 -10.5669 -8.0180 -8.0180 -8.0112 -8.0112 -8.0005 -8.0005 -4.3135 -4.3135 1.2671 1.2671 5.2036 5.2036 6.0503 6.0503 7.1439 7.1439 8.9759 8.9759 11.2116 11.2116 12.2224 12.2224 12.2544 12.2544 k = 0.1633-0.0943 0.1333 ( 2481 PWs) bands (ev): -10.5682 -10.5682 -10.5668 -10.5668 -8.0189 -8.0189 -8.0111 -8.0111 -7.9998 -7.9998 -4.2778 -4.2778 1.2010 1.2010 5.1708 5.1708 6.0056 6.0056 7.1376 7.1376 8.9377 8.9377 11.2091 11.2091 12.1650 12.1650 12.2509 12.2509 k = 0.1735-0.1002 0.1416 ( 2489 PWs) bands (ev): -10.5683 -10.5683 -10.5667 -10.5667 -8.0198 -8.0198 -8.0111 -8.0111 -7.9992 -7.9992 -4.2400 -4.2400 1.1356 1.1356 5.1356 5.1356 5.9598 5.9598 7.0933 7.0933 8.9405 8.9405 11.2142 11.2142 12.0854 12.0854 12.2752 12.2752 k = 0.1837-0.1060 0.1500 ( 2489 PWs) bands (ev): -10.5684 -10.5684 -10.5666 -10.5666 -8.0209 -8.0209 -8.0110 -8.0110 -7.9985 -7.9985 -4.2002 -4.2002 1.0713 1.0713 5.0985 5.0985 5.9132 5.9132 7.0115 7.0115 8.9845 8.9845 11.2262 11.2262 12.0069 12.0069 12.3037 12.3037 k = 0.1939-0.1119 0.1583 ( 2501 PWs) bands (ev): -10.5685 -10.5685 -10.5664 -10.5664 -8.0220 -8.0220 -8.0110 -8.0110 -7.9978 -7.9978 -4.1584 -4.1584 1.0083 1.0083 5.0598 5.0598 5.8659 5.8659 6.8974 6.8974 9.0649 9.0649 11.2443 11.2443 11.9304 11.9304 12.3358 12.3358 k = 0.2041-0.1178 0.1666 ( 2501 PWs) bands (ev): -10.5686 -10.5686 -10.5663 -10.5663 -8.0231 -8.0231 -8.0109 -8.0109 -7.9970 -7.9970 -4.1148 -4.1148 0.9470 0.9470 5.0200 5.0200 5.8183 5.8183 6.7583 6.7583 9.1747 9.1747 11.2680 11.2680 11.8559 11.8559 12.3712 12.3712 k = 0.2143-0.1237 0.1750 ( 2485 PWs) bands (ev): -10.5687 -10.5687 -10.5661 -10.5661 -8.0244 -8.0244 -8.0109 -8.0109 -7.9962 -7.9962 -4.0694 -4.0694 0.8875 0.8875 4.9792 4.9792 5.7705 5.7705 6.6011 6.6011 9.3070 9.3070 11.2970 11.2970 11.7836 11.7836 12.4098 12.4098 k = 0.2245-0.1296 0.1833 ( 2477 PWs) bands (ev): -10.5689 -10.5689 -10.5660 -10.5660 -8.0257 -8.0257 -8.0109 -8.0109 -7.9954 -7.9954 -4.0223 -4.0223 0.8300 0.8300 4.9378 4.9378 5.7227 5.7227 6.4313 6.4313 9.4563 9.4563 11.3309 11.3309 11.7136 11.7136 12.4514 12.4514 k = 0.2347-0.1355 0.1916 ( 2477 PWs) bands (ev): -10.5690 -10.5690 -10.5659 -10.5659 -8.0270 -8.0270 -8.0108 -8.0108 -7.9946 -7.9946 -3.9736 -3.9736 0.7748 0.7748 4.8960 4.8960 5.6751 5.6751 6.2533 6.2533 9.6181 9.6181 11.3696 11.3696 11.6459 11.6459 12.4957 12.4957 k = 0.2449-0.1414 0.2000 ( 2477 PWs) bands (ev): -10.5692 -10.5692 -10.5657 -10.5657 -8.0285 -8.0285 -8.0108 -8.0108 -7.9937 -7.9937 -3.9235 -3.9235 0.7220 0.7220 4.8542 4.8542 5.6280 5.6280 6.0701 6.0701 9.7889 9.7889 11.4131 11.4131 11.5806 11.5806 12.5427 12.5427 k = 0.2551-0.1473 0.2083 ( 2477 PWs) bands (ev): -10.5693 -10.5693 -10.5656 -10.5656 -8.0299 -8.0299 -8.0108 -8.0108 -7.9929 -7.9929 -3.8721 -3.8721 0.6717 0.6717 4.8124 4.8124 5.5814 5.5814 5.8841 5.8841 9.9659 9.9659 11.4615 11.4615 11.5176 11.5176 12.5920 12.5920 k = 0.2653-0.1532 0.2166 ( 2477 PWs) bands (ev): -10.5695 -10.5695 -10.5654 -10.5654 -8.0314 -8.0314 -8.0108 -8.0108 -7.9920 -7.9920 -3.8195 -3.8195 0.6241 0.6241 4.7710 4.7710 5.5356 5.5356 5.6970 5.6970 10.1466 10.1466 11.4571 11.4571 11.5155 11.5155 12.6435 12.6435 k = 0.2755-0.1591 0.2250 ( 2461 PWs) bands (ev): -10.5697 -10.5697 -10.5653 -10.5653 -8.0330 -8.0330 -8.0108 -8.0108 -7.9911 -7.9911 -3.7659 -3.7659 0.5792 0.5792 4.7301 4.7301 5.4906 5.4906 5.5100 5.5100 10.3286 10.3286 11.3991 11.3991 11.5755 11.5755 12.6969 12.6969 k = 0.2857-0.1650 0.2333 ( 2469 PWs) bands (ev): -10.5699 -10.5699 -10.5651 -10.5651 -8.0345 -8.0345 -8.0108 -8.0108 -7.9903 -7.9903 -3.7116 -3.7116 0.5373 0.5373 4.6898 4.6898 5.3243 5.3243 5.4468 5.4468 10.5091 10.5091 11.3436 11.3436 11.6429 11.6429 12.7520 12.7520 k = 0.2959-0.1708 0.2416 ( 2461 PWs) bands (ev): -10.5701 -10.5701 -10.5650 -10.5650 -8.0361 -8.0361 -8.0108 -8.0108 -7.9894 -7.9894 -3.6567 -3.6567 0.4984 0.4984 4.6503 4.6503 5.1409 5.1409 5.4041 5.4041 10.6853 10.6853 11.2905 11.2905 11.7192 11.7192 12.8084 12.8084 k = 0.3061-0.1767 0.2499 ( 2469 PWs) bands (ev): -10.5703 -10.5703 -10.5649 -10.5649 -8.0377 -8.0377 -8.0108 -8.0108 -7.9886 -7.9886 -3.6014 -3.6014 0.4625 0.4625 4.6114 4.6114 4.9607 4.9607 5.3628 5.3628 10.8536 10.8536 11.2400 11.2400 11.8067 11.8067 12.8659 12.8659 k = 0.3163-0.1826 0.2583 ( 2469 PWs) bands (ev): -10.5706 -10.5706 -10.5647 -10.5647 -8.0393 -8.0393 -8.0108 -8.0108 -7.9878 -7.9878 -3.5460 -3.5460 0.4297 0.4297 4.5728 4.5728 4.7850 4.7850 5.3228 5.3228 11.0104 11.0104 11.1921 11.1921 11.9078 11.9078 12.9242 12.9242 k = 0.3265-0.1885 0.2666 ( 2465 PWs) bands (ev): -10.5708 -10.5708 -10.5646 -10.5646 -8.0409 -8.0409 -8.0108 -8.0108 -7.9870 -7.9870 -3.4908 -3.4908 0.4001 0.4001 4.5296 4.5296 4.6192 4.6192 5.2845 5.2845 11.1466 11.1466 11.1524 11.1524 12.0247 12.0247 12.9829 12.9829 k = 0.3367-0.1944 0.2749 ( 2465 PWs) bands (ev): -10.5710 -10.5710 -10.5645 -10.5645 -8.0424 -8.0424 -8.0108 -8.0108 -7.9862 -7.9862 -3.4361 -3.4361 0.3738 0.3738 4.4264 4.4264 4.5194 4.5194 5.2478 5.2478 11.1038 11.1038 11.2776 11.2776 12.1580 12.1580 13.0417 13.0417 k = 0.3469-0.2003 0.2833 ( 2462 PWs) bands (ev): -10.5712 -10.5712 -10.5643 -10.5643 -8.0440 -8.0440 -8.0108 -8.0108 -7.9854 -7.9854 -3.3821 -3.3821 0.3506 0.3506 4.2698 4.2698 4.4798 4.4798 5.2129 5.2129 11.0635 11.0635 11.3860 11.3860 12.3067 12.3067 13.1002 13.1002 k = 0.3571-0.2062 0.2916 ( 2470 PWs) bands (ev): -10.5714 -10.5714 -10.5642 -10.5642 -8.0454 -8.0454 -8.0108 -8.0108 -7.9847 -7.9847 -3.3292 -3.3292 0.3307 0.3307 4.1137 4.1137 4.4472 4.4472 5.1798 5.1798 11.0258 11.0258 11.4792 11.4792 12.4676 12.4676 13.1581 13.1581 k = 0.3673-0.2121 0.2999 ( 2470 PWs) bands (ev): -10.5717 -10.5717 -10.5641 -10.5641 -8.0469 -8.0469 -8.0108 -8.0108 -7.9840 -7.9840 -3.2777 -3.2777 0.3139 0.3139 3.9629 3.9629 4.4173 4.4173 5.1487 5.1487 10.9907 10.9907 11.5596 11.5596 12.6369 12.6369 13.2149 13.2149 k = 0.3776-0.2180 0.3083 ( 2462 PWs) bands (ev): -10.5719 -10.5719 -10.5640 -10.5640 -8.0482 -8.0482 -8.0108 -8.0108 -7.9833 -7.9833 -3.2280 -3.2280 0.3002 0.3002 3.8187 3.8187 4.3896 4.3896 5.1196 5.1196 10.9581 10.9581 11.6298 11.6298 12.8106 12.8106 13.2701 13.2701 k = 0.3878-0.2239 0.3166 ( 2462 PWs) bands (ev): -10.5720 -10.5720 -10.5639 -10.5639 -8.0495 -8.0495 -8.0108 -8.0108 -7.9827 -7.9827 -3.1804 -3.1804 0.2894 0.2894 3.6819 3.6819 4.3640 4.3640 5.0926 5.0926 10.9282 10.9282 11.6915 11.6915 12.9852 12.9852 13.3234 13.3234 k = 0.3980-0.2298 0.3249 ( 2450 PWs) bands (ev): -10.5722 -10.5722 -10.5638 -10.5638 -8.0507 -8.0507 -8.0109 -8.0109 -7.9821 -7.9821 -3.1354 -3.1354 0.2814 0.2814 3.5531 3.5531 4.3404 4.3404 5.0677 5.0677 10.9008 10.9008 11.7461 11.7461 13.1574 13.1574 13.3743 13.3743 k = 0.4082-0.2357 0.3333 ( 2458 PWs) bands (ev): -10.5724 -10.5724 -10.5637 -10.5637 -8.0519 -8.0519 -8.0109 -8.0109 -7.9816 -7.9816 -3.0933 -3.0933 0.2760 0.2760 3.4332 3.4332 4.3190 4.3190 5.0450 5.0450 10.8761 10.8761 11.7946 11.7946 13.3244 13.3244 13.4223 13.4223 k = 0.4184-0.2415 0.3416 ( 2458 PWs) bands (ev): -10.5726 -10.5726 -10.5636 -10.5636 -8.0529 -8.0529 -8.0109 -8.0109 -7.9811 -7.9811 -3.0545 -3.0545 0.2728 0.2728 3.3229 3.3229 4.2997 4.2997 5.0246 5.0246 10.8539 10.8539 11.8375 11.8375 13.4669 13.4669 13.4833 13.4833 k = 0.4286-0.2474 0.3499 ( 2470 PWs) bands (ev): -10.5727 -10.5727 -10.5636 -10.5636 -8.0538 -8.0538 -8.0109 -8.0109 -7.9807 -7.9807 -3.0192 -3.0192 0.2714 0.2714 3.2230 3.2230 4.2825 4.2825 5.0064 5.0064 10.8344 10.8344 11.8752 11.8752 13.5076 13.5076 13.6318 13.6318 k = 0.4388-0.2533 0.3583 ( 2470 PWs) bands (ev): -10.5729 -10.5729 -10.5635 -10.5635 -8.0547 -8.0547 -8.0109 -8.0109 -7.9803 -7.9803 -2.9879 -2.9879 0.2716 0.2716 3.1341 3.1341 4.2676 4.2676 4.9906 4.9906 10.8174 10.8174 11.9079 11.9079 13.5440 13.5440 13.7671 13.7671 k = 0.4490-0.2592 0.3666 ( 2466 PWs) bands (ev): -10.5730 -10.5730 -10.5635 -10.5635 -8.0554 -8.0554 -8.0109 -8.0109 -7.9800 -7.9800 -2.9609 -2.9609 0.2729 0.2729 3.0573 3.0573 4.2549 4.2549 4.9772 4.9772 10.8031 10.8031 11.9356 11.9356 13.5756 13.5756 13.8869 13.8869 k = 0.4592-0.2651 0.3749 ( 2466 PWs) bands (ev): -10.5731 -10.5731 -10.5634 -10.5634 -8.0559 -8.0559 -8.0109 -8.0109 -7.9797 -7.9797 -2.9384 -2.9384 0.2747 0.2747 2.9931 2.9931 4.2444 4.2444 4.9662 4.9662 10.7913 10.7913 11.9583 11.9583 13.6021 13.6021 13.9888 13.9888 k = 0.4694-0.2710 0.3833 ( 2466 PWs) bands (ev): -10.5731 -10.5731 -10.5634 -10.5634 -8.0564 -8.0564 -8.0109 -8.0109 -7.9795 -7.9795 -2.9206 -2.9206 0.2767 0.2767 2.9423 2.9423 4.2363 4.2363 4.9576 4.9576 10.7822 10.7822 11.9760 11.9760 13.6231 13.6231 14.0707 14.0707 k = 0.4796-0.2769 0.3916 ( 2466 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0567 -8.0567 -8.0109 -8.0109 -7.9793 -7.9793 -2.9078 -2.9078 0.2785 0.2785 2.9056 2.9056 4.2305 4.2305 4.9514 4.9514 10.7757 10.7757 11.9887 11.9887 13.6384 13.6384 14.1306 14.1306 k = 0.4898-0.2828 0.3999 ( 2458 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0569 -8.0569 -8.0109 -8.0109 -7.9792 -7.9792 -2.9000 -2.9000 0.2797 0.2797 2.8834 2.8834 4.2270 4.2270 4.9477 4.9477 10.7718 10.7718 11.9963 11.9963 13.6476 13.6476 14.1672 14.1672 k = 0.5000-0.2887 0.4082 ( 2466 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0570 -8.0570 -8.0109 -8.0109 -7.9792 -7.9792 -2.8975 -2.8975 0.2801 0.2801 2.8759 2.8759 4.2258 4.2258 4.9465 4.9465 10.7705 10.7705 11.9989 11.9989 13.6507 13.6507 14.1795 14.1795 k = 0.5000-0.2887 0.4082 ( 2466 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0570 -8.0570 -8.0109 -8.0109 -7.9792 -7.9792 -2.8975 -2.8975 0.2801 0.2801 2.8759 2.8759 4.2258 4.2258 4.9465 4.9465 10.7705 10.7705 11.9989 11.9989 13.6507 13.6507 14.1795 14.1795 k = 0.5000-0.2771 0.4164 ( 2462 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0569 -8.0569 -8.0109 -8.0109 -7.9792 -7.9792 -2.8970 -2.8970 0.2769 0.2769 2.8772 2.8772 4.2282 4.2282 4.9487 4.9487 10.7748 10.7748 11.9931 11.9931 13.6417 13.6417 14.1764 14.1764 k = 0.5000-0.2656 0.4246 ( 2460 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0568 -8.0568 -8.0109 -8.0109 -7.9793 -7.9793 -2.8956 -2.8956 0.2673 0.2673 2.8809 2.8809 4.2351 4.2351 4.9555 4.9555 10.7876 10.7876 11.9756 11.9756 13.6159 13.6159 14.1675 14.1675 k = 0.5000-0.2540 0.4327 ( 2464 PWs) bands (ev): -10.5731 -10.5731 -10.5634 -10.5634 -8.0566 -8.0566 -8.0109 -8.0109 -7.9794 -7.9794 -2.8932 -2.8932 0.2515 0.2515 2.8871 2.8871 4.2452 4.2452 4.9681 4.9681 10.8089 10.8089 11.9454 11.9454 13.5760 13.5760 14.1530 14.1530 k = 0.5000-0.2425 0.4409 ( 2464 PWs) bands (ev): -10.5731 -10.5731 -10.5634 -10.5634 -8.0563 -8.0563 -8.0109 -8.0109 -7.9796 -7.9796 -2.8899 -2.8899 0.2301 0.2301 2.8957 2.8957 4.2568 4.2568 4.9878 4.9878 10.8384 10.8384 11.9011 11.9011 13.5265 13.5265 14.1332 14.1332 k = 0.5000-0.2309 0.4491 ( 2468 PWs) bands (ev): -10.5730 -10.5730 -10.5634 -10.5634 -8.0559 -8.0559 -8.0109 -8.0109 -7.9798 -7.9798 -2.8858 -2.8858 0.2034 0.2034 2.9068 2.9068 4.2674 4.2674 5.0168 5.0168 10.8757 10.8757 11.8412 11.8412 13.4726 13.4726 14.1087 14.1087 k = 0.5000-0.2194 0.4572 ( 2464 PWs) bands (ev): -10.5729 -10.5729 -10.5635 -10.5635 -8.0554 -8.0554 -8.0109 -8.0109 -7.9801 -7.9801 -2.8808 -2.8808 0.1722 0.1722 2.9203 2.9203 4.2747 4.2747 5.0570 5.0570 10.9204 10.9204 11.7645 11.7645 13.4193 13.4193 14.0796 14.0796 k = 0.5000-0.2078 0.4654 ( 2460 PWs) bands (ev): -10.5728 -10.5728 -10.5635 -10.5635 -8.0549 -8.0549 -8.0109 -8.0109 -7.9804 -7.9804 -2.8751 -2.8751 0.1372 0.1372 2.9363 2.9363 4.2766 4.2766 5.1099 5.1099 10.9715 10.9715 11.6706 11.6706 13.3712 13.3712 14.0463 14.0463 k = 0.5000-0.1963 0.4736 ( 2466 PWs) bands (ev): -10.5727 -10.5727 -10.5636 -10.5636 -8.0543 -8.0543 -8.0109 -8.0109 -7.9807 -7.9807 -2.8686 -2.8686 0.0990 0.0990 2.9546 2.9546 4.2718 4.2718 5.1763 5.1763 11.0274 11.0274 11.5607 11.5607 13.3314 13.3314 14.0092 14.0092 k = 0.5000-0.1848 0.4817 ( 2466 PWs) bands (ev): -10.5726 -10.5726 -10.5636 -10.5636 -8.0537 -8.0537 -8.0109 -8.0109 -7.9811 -7.9811 -2.8616 -2.8616 0.0585 0.0585 2.9752 2.9752 4.2599 4.2599 5.2561 5.2561 11.0829 11.0829 11.4407 11.4407 13.3017 13.3017 13.9685 13.9685 k = 0.5000-0.1732 0.4899 ( 2472 PWs) bands (ev): -10.5724 -10.5724 -10.5637 -10.5637 -8.0530 -8.0530 -8.0109 -8.0109 -7.9815 -7.9815 -2.8539 -2.8539 0.0164 0.0164 2.9981 2.9981 4.2412 4.2412 5.3486 5.3486 11.1143 11.1143 11.3354 11.3354 13.2824 13.2824 13.9248 13.9248 k = 0.5000-0.1617 0.4981 ( 2460 PWs) bands (ev): -10.5723 -10.5723 -10.5637 -10.5637 -8.0523 -8.0523 -8.0109 -8.0109 -7.9819 -7.9819 -2.8459 -2.8459 -0.0266 -0.0266 3.0233 3.0233 4.2161 4.2161 5.4527 5.4527 11.0469 11.0469 11.3217 11.3217 13.2731 13.2731 13.8787 13.8787 k = 0.5000-0.1501 0.5062 ( 2464 PWs) bands (ev): -10.5721 -10.5721 -10.5638 -10.5638 -8.0515 -8.0515 -8.0109 -8.0109 -7.9824 -7.9824 -2.8375 -2.8375 -0.0699 -0.0699 3.0507 3.0507 4.1857 4.1857 5.5670 5.5670 10.8998 10.8998 11.3825 11.3825 13.2720 13.2720 13.8311 13.8311 k = 0.5000-0.1386 0.5144 ( 2464 PWs) bands (ev): -10.5720 -10.5720 -10.5639 -10.5639 -8.0507 -8.0507 -8.0109 -8.0109 -7.9828 -7.9828 -2.8288 -2.8288 -0.1127 -0.1127 3.0802 3.0802 4.1506 4.1506 5.6900 5.6900 10.7284 10.7284 11.4644 11.4644 13.2772 13.2772 13.7835 13.7835 k = 0.5000-0.1270 0.5226 ( 2466 PWs) bands (ev): -10.5718 -10.5718 -10.5640 -10.5640 -8.0500 -8.0500 -8.0109 -8.0109 -7.9833 -7.9833 -2.8201 -2.8201 -0.1544 -0.1544 3.1119 3.1119 4.1116 4.1116 5.8205 5.8205 10.5468 10.5468 11.5551 11.5551 13.2855 13.2855 13.7384 13.7384 k = 0.5000-0.1155 0.5307 ( 2462 PWs) bands (ev): -10.5717 -10.5717 -10.5640 -10.5640 -8.0492 -8.0492 -8.0109 -8.0109 -7.9838 -7.9838 -2.8115 -2.8115 -0.1946 -0.1946 3.1455 3.1455 4.0696 4.0696 5.9569 5.9569 10.3601 10.3601 11.6512 11.6512 13.2920 13.2920 13.6999 13.6999 k = 0.5000-0.1039 0.5389 ( 2460 PWs) bands (ev): -10.5715 -10.5715 -10.5641 -10.5641 -8.0485 -8.0485 -8.0108 -8.0108 -7.9843 -7.9843 -2.8030 -2.8030 -0.2326 -0.2326 3.1811 3.1811 4.0250 4.0250 6.0977 6.0977 10.1715 10.1715 11.7513 11.7513 13.2901 13.2901 13.6739 13.6739 k = 0.5000-0.0924 0.5471 ( 2462 PWs) bands (ev): -10.5713 -10.5713 -10.5642 -10.5642 -8.0478 -8.0478 -8.0108 -8.0108 -7.9847 -7.9847 -2.7949 -2.7949 -0.2679 -0.2679 3.2185 3.2185 3.9785 3.9785 6.2414 6.2414 9.9836 9.9836 11.8542 11.8542 13.2729 13.2729 13.6670 13.6670 k = 0.5000-0.0808 0.5552 ( 2466 PWs) bands (ev): -10.5712 -10.5712 -10.5642 -10.5642 -8.0471 -8.0471 -8.0108 -8.0108 -7.9852 -7.9852 -2.7873 -2.7873 -0.3002 -0.3002 3.2577 3.2577 3.9305 3.9305 6.3859 6.3859 9.7990 9.7990 11.9590 11.9590 13.2371 13.2371 13.6817 13.6817 k = 0.5000-0.0693 0.5634 ( 2466 PWs) bands (ev): -10.5711 -10.5711 -10.5643 -10.5643 -8.0465 -8.0465 -8.0108 -8.0108 -7.9856 -7.9856 -2.7803 -2.7803 -0.3290 -0.3290 3.2985 3.2985 3.8814 3.8814 6.5288 6.5288 9.6206 9.6206 12.0651 12.0651 13.1847 13.1847 13.7152 13.7152 k = 0.5000-0.0577 0.5715 ( 2462 PWs) bands (ev): -10.5710 -10.5710 -10.5644 -10.5644 -8.0460 -8.0460 -8.0107 -8.0107 -7.9859 -7.9859 -2.7742 -2.7742 -0.3541 -0.3541 3.3408 3.3408 3.8318 3.8318 6.6669 6.6669 9.4520 9.4520 12.1715 12.1715 13.1199 13.1199 13.7621 13.7621 k = 0.5000-0.0462 0.5797 ( 2478 PWs) bands (ev): -10.5709 -10.5709 -10.5644 -10.5644 -8.0455 -8.0455 -8.0107 -8.0107 -7.9862 -7.9862 -2.7689 -2.7689 -0.3750 -0.3750 3.3843 3.3843 3.7819 3.7819 6.7959 6.7959 9.2978 9.2978 12.2774 12.2774 13.0462 13.0462 13.8173 13.8173 k = 0.5000-0.0346 0.5879 ( 2478 PWs) bands (ev): -10.5708 -10.5708 -10.5645 -10.5645 -8.0452 -8.0452 -8.0107 -8.0107 -7.9865 -7.9865 -2.7647 -2.7647 -0.3915 -0.3915 3.4288 3.4288 3.7324 3.7324 6.9098 6.9098 9.1641 9.1641 12.3820 12.3820 12.9660 12.9660 13.8752 13.8752 k = 0.5000-0.0231 0.5960 ( 2478 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0449 -8.0449 -8.0107 -8.0107 -7.9867 -7.9867 -2.7616 -2.7616 -0.4034 -0.4034 3.4735 3.4735 3.6840 3.6840 7.0011 7.0011 9.0585 9.0585 12.4841 12.4841 12.8811 12.8811 13.9291 13.9291 k = 0.5000-0.0115 0.6042 ( 2478 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0448 -8.0448 -8.0107 -8.0107 -7.9868 -7.9868 -2.7597 -2.7597 -0.4107 -0.4107 3.5157 3.5157 3.6395 3.6395 7.0611 7.0611 8.9900 8.9900 12.5808 12.5808 12.7945 12.7945 13.9691 13.9691 k = 0.5000 0.0000 0.6124 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0106 -8.0106 -7.9868 -7.9868 -2.7591 -2.7591 -0.4131 -0.4131 3.5397 3.5397 3.6147 3.6147 7.0821 7.0821 8.9662 8.9662 12.6444 12.6444 12.7343 12.7343 13.9842 13.9842 k = 0.5000 0.0000 0.6124 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0106 -8.0106 -7.9868 -7.9868 -2.7591 -2.7591 -0.4131 -0.4131 3.5397 3.5397 3.6147 3.6147 7.0821 7.0821 8.9662 8.9662 12.6444 12.6444 12.7343 12.7343 13.9842 13.9842 k = 0.4931 0.0120 0.6124 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9868 -7.9868 -2.7598 -2.7598 -0.4127 -0.4127 3.5276 3.5276 3.6310 3.6310 7.0715 7.0715 8.9772 8.9772 12.6063 12.6063 12.7690 12.7690 13.9752 13.9752 k = 0.4861 0.0241 0.6124 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9868 -7.9868 -2.7618 -2.7618 -0.4119 -0.4119 3.5029 3.5029 3.6683 3.6683 7.0401 7.0401 9.0099 9.0099 12.5398 12.5398 12.8258 12.8258 13.9471 13.9471 k = 0.4792 0.0361 0.6124 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9867 -7.9867 -2.7649 -2.7649 -0.4107 -0.4107 3.4757 3.4757 3.7165 3.7165 6.9892 6.9892 9.0630 9.0630 12.4678 12.4678 12.8827 12.8827 13.9008 13.9008 k = 0.4722 0.0481 0.6124 ( 2473 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0448 -8.0448 -8.0107 -8.0107 -7.9866 -7.9866 -2.7688 -2.7688 -0.4093 -0.4093 3.4488 3.4488 3.7725 3.7725 6.9211 6.9211 9.1339 9.1339 12.3943 12.3943 12.9363 12.9363 13.8388 13.8388 k = 0.4653 0.0601 0.6124 ( 2468 PWs) bands (ev): -10.5708 -10.5708 -10.5645 -10.5645 -8.0448 -8.0448 -8.0108 -8.0108 -7.9865 -7.9865 -2.7733 -2.7733 -0.4078 -0.4078 3.4230 3.4230 3.8353 3.8353 6.8388 6.8388 9.2200 9.2200 12.3208 12.3208 12.9845 12.9845 13.7649 13.7649 k = 0.4583 0.0722 0.6124 ( 2464 PWs) bands (ev): -10.5708 -10.5708 -10.5644 -10.5644 -8.0448 -8.0448 -8.0108 -8.0108 -7.9864 -7.9864 -2.7783 -2.7783 -0.4064 -0.4064 3.3988 3.3988 3.9045 3.9045 6.7449 6.7449 9.3183 9.3183 12.2482 12.2482 13.0254 13.0254 13.6838 13.6838 k = 0.4514 0.0842 0.6124 ( 2462 PWs) bands (ev): -10.5708 -10.5708 -10.5644 -10.5644 -8.0448 -8.0448 -8.0109 -8.0109 -7.9863 -7.9863 -2.7836 -2.7836 -0.4050 -0.4050 3.3761 3.3761 3.9794 3.9794 6.6420 6.6420 9.4263 9.4263 12.1769 12.1769 13.0562 13.0562 13.6010 13.6010 k = 0.4444 0.0962 0.6124 ( 2466 PWs) bands (ev): -10.5709 -10.5709 -10.5644 -10.5644 -8.0449 -8.0449 -8.0110 -8.0110 -7.9861 -7.9861 -2.7889 -2.7889 -0.4038 -0.4038 3.3553 3.3553 4.0596 4.0596 6.5324 6.5324 9.5414 9.5414 12.1070 12.1070 13.0719 13.0719 13.5241 13.5241 k = 0.4375 0.1083 0.6124 ( 2465 PWs) bands (ev): -10.5709 -10.5709 -10.5643 -10.5643 -8.0449 -8.0449 -8.0110 -8.0110 -7.9860 -7.9860 -2.7942 -2.7942 -0.4027 -0.4027 3.3363 3.3363 4.1445 4.1445 6.4179 6.4179 9.6617 9.6617 12.0383 12.0383 13.0653 13.0653 13.4628 13.4628 k = 0.4306 0.1203 0.6124 ( 2468 PWs) bands (ev): -10.5709 -10.5709 -10.5643 -10.5643 -8.0450 -8.0450 -8.0111 -8.0111 -7.9858 -7.9858 -2.7993 -2.7993 -0.4018 -0.4018 3.3191 3.3191 4.2337 4.2337 6.3003 6.3003 9.7850 9.7850 11.9705 11.9705 13.0311 13.0311 13.4254 13.4254 k = 0.4236 0.1323 0.6124 ( 2462 PWs) bands (ev): -10.5710 -10.5710 -10.5643 -10.5643 -8.0450 -8.0450 -8.0112 -8.0112 -7.9857 -7.9857 -2.8040 -2.8040 -0.4011 -0.4011 3.3039 3.3039 4.3263 4.3263 6.1812 6.1812 9.9094 9.9094 11.9033 11.9033 12.9732 12.9732 13.4108 13.4108 k = 0.4167 0.1443 0.6124 ( 2460 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0450 -8.0450 -8.0113 -8.0113 -7.9855 -7.9855 -2.8084 -2.8084 -0.4005 -0.4005 3.2907 3.2907 4.4212 4.4212 6.0622 6.0622 10.0325 10.0325 11.8363 11.8363 12.9030 12.9030 13.4106 13.4106 k = 0.4097 0.1564 0.6124 ( 2466 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0451 -8.0451 -8.0113 -8.0113 -7.9854 -7.9854 -2.8122 -2.8122 -0.4001 -0.4001 3.2795 3.2795 4.5171 4.5171 5.9453 5.9453 10.1516 10.1516 11.7697 11.7697 12.8311 12.8311 13.4170 13.4170 k = 0.4028 0.1684 0.6124 ( 2464 PWs) bands (ev): -10.5711 -10.5711 -10.5642 -10.5642 -8.0451 -8.0451 -8.0114 -8.0114 -7.9853 -7.9853 -2.8154 -2.8154 -0.3997 -0.3997 3.2703 3.2703 4.6116 4.6116 5.8332 5.8332 10.2632 10.2632 11.7047 11.7047 12.7651 12.7651 13.4255 13.4255 k = 0.3958 0.1804 0.6124 ( 2464 PWs) bands (ev): -10.5711 -10.5711 -10.5642 -10.5642 -8.0451 -8.0451 -8.0114 -8.0114 -7.9852 -7.9852 -2.8180 -2.8180 -0.3995 -0.3995 3.2631 3.2631 4.7012 4.7012 5.7297 5.7297 10.3624 10.3624 11.6438 11.6438 12.7097 12.7097 13.4336 13.4336 k = 0.3889 0.1925 0.6124 ( 2459 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8198 -2.8198 -0.3993 -0.3993 3.2579 3.2579 4.7793 4.7793 5.6414 5.6414 10.4426 10.4426 11.5920 11.5920 12.6683 12.6683 13.4400 13.4400 k = 0.3819 0.2045 0.6124 ( 2461 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8210 -2.8210 -0.3993 -0.3993 3.2548 3.2548 4.8356 4.8356 5.5790 5.5790 10.4959 10.4959 11.5562 11.5562 12.6428 12.6428 13.4440 13.4440 k = 0.3750 0.2165 0.6124 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.3750 0.2165 0.6124 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.3678 0.2123 0.6006 ( 2464 PWs) bands (ev): -10.5709 -10.5709 -10.5642 -10.5642 -8.0440 -8.0440 -8.0116 -8.0116 -7.9856 -7.9856 -2.8231 -2.8231 -0.4450 -0.4450 3.2973 3.2973 4.9213 4.9213 5.6214 5.6214 10.3972 10.3972 11.4497 11.4497 12.7317 12.7317 13.3891 13.3891 k = 0.3606 0.2082 0.5888 ( 2464 PWs) bands (ev): -10.5707 -10.5707 -10.5642 -10.5642 -8.0428 -8.0428 -8.0117 -8.0117 -7.9861 -7.9861 -2.8275 -2.8275 -0.4869 -0.4869 3.3429 3.3429 4.9880 4.9880 5.6894 5.6894 10.2781 10.2781 11.3417 11.3417 12.8367 12.8367 13.3479 13.3479 k = 0.3534 0.2040 0.5770 ( 2462 PWs) bands (ev): -10.5706 -10.5706 -10.5643 -10.5643 -8.0416 -8.0416 -8.0118 -8.0118 -7.9866 -7.9866 -2.8350 -2.8350 -0.5241 -0.5241 3.3906 3.3906 5.0570 5.0570 5.7597 5.7597 10.1580 10.1580 11.2253 11.2253 12.9211 12.9211 13.3439 13.3439 k = 0.3462 0.1999 0.5653 ( 2460 PWs) bands (ev): -10.5704 -10.5704 -10.5643 -10.5643 -8.0405 -8.0405 -8.0119 -8.0119 -7.9870 -7.9870 -2.8459 -2.8459 -0.5562 -0.5562 3.4403 3.4403 5.1279 5.1279 5.8321 5.8321 10.0377 10.0377 11.1042 11.1042 12.9506 12.9506 13.4075 13.4075 k = 0.3389 0.1957 0.5535 ( 2464 PWs) bands (ev): -10.5703 -10.5703 -10.5644 -10.5644 -8.0393 -8.0393 -8.0120 -8.0120 -7.9875 -7.9875 -2.8606 -2.8606 -0.5825 -0.5825 3.4919 3.4919 5.2009 5.2009 5.9065 5.9065 9.9176 9.9176 10.9810 10.9810 12.9269 12.9269 13.5346 13.5346 k = 0.3317 0.1915 0.5417 ( 2460 PWs) bands (ev): -10.5701 -10.5701 -10.5644 -10.5644 -8.0382 -8.0382 -8.0122 -8.0122 -7.9879 -7.9879 -2.8792 -2.8792 -0.6026 -0.6026 3.5454 3.5454 5.2757 5.2757 5.9828 5.9828 9.7981 9.7981 10.8571 10.8571 12.8763 12.8763 13.6972 13.6972 k = 0.3245 0.1874 0.5299 ( 2472 PWs) bands (ev): -10.5700 -10.5700 -10.5644 -10.5644 -8.0370 -8.0370 -8.0123 -8.0123 -7.9884 -7.9884 -2.9019 -2.9019 -0.6162 -0.6162 3.6007 3.6007 5.3523 5.3523 6.0609 6.0609 9.6797 9.6797 10.7338 10.7338 12.8143 12.8143 13.8784 13.8784 k = 0.3173 0.1832 0.5182 ( 2468 PWs) bands (ev): -10.5699 -10.5699 -10.5645 -10.5645 -8.0359 -8.0359 -8.0124 -8.0124 -7.9888 -7.9888 -2.9287 -2.9287 -0.6230 -0.6230 3.6577 3.6577 5.4305 5.4305 6.1406 6.1406 9.5626 9.5626 10.6118 10.6118 12.7473 12.7473 14.0700 14.0700 k = 0.3101 0.1790 0.5064 ( 2468 PWs) bands (ev): -10.5698 -10.5698 -10.5645 -10.5645 -8.0349 -8.0349 -8.0125 -8.0125 -7.9892 -7.9892 -2.9597 -2.9597 -0.6229 -0.6229 3.7163 3.7163 5.5101 5.5101 6.2217 6.2217 9.4473 9.4473 10.4919 10.4919 12.6781 12.6781 14.2666 14.2666 k = 0.3029 0.1749 0.4946 ( 2472 PWs) bands (ev): -10.5697 -10.5697 -10.5645 -10.5645 -8.0338 -8.0338 -8.0126 -8.0126 -7.9896 -7.9896 -2.9946 -2.9946 -0.6159 -0.6159 3.7764 3.7764 5.5909 5.5909 6.3041 6.3041 9.3341 9.3341 10.3746 10.3746 12.6082 12.6082 14.4610 14.4610 k = 0.2957 0.1707 0.4828 ( 2472 PWs) bands (ev): -10.5696 -10.5696 -10.5645 -10.5645 -8.0328 -8.0328 -8.0127 -8.0127 -7.9899 -7.9899 -3.0333 -3.0333 -0.6020 -0.6020 3.8380 3.8380 5.6727 5.6727 6.3876 6.3876 9.2232 9.2232 10.2604 10.2604 12.5385 12.5385 14.6355 14.6355 k = 0.2885 0.1665 0.4711 ( 2467 PWs) bands (ev): -10.5696 -10.5696 -10.5645 -10.5645 -8.0319 -8.0319 -8.0127 -8.0127 -7.9903 -7.9903 -3.0754 -3.0754 -0.5816 -0.5816 3.9009 3.9009 5.7553 5.7553 6.4719 6.4719 9.1151 9.1151 10.1499 10.1499 12.4696 12.4696 14.7399 14.7399 k = 0.2812 0.1624 0.4593 ( 2467 PWs) bands (ev): -10.5695 -10.5695 -10.5645 -10.5645 -8.0310 -8.0310 -8.0127 -8.0127 -7.9907 -7.9907 -3.1207 -3.1207 -0.5548 -0.5548 3.9649 3.9649 5.8382 5.8382 6.5568 6.5568 9.0101 9.0101 10.0436 10.0436 12.4018 12.4018 14.7327 14.7327 k = 0.2740 0.1582 0.4475 ( 2471 PWs) bands (ev): -10.5694 -10.5694 -10.5645 -10.5645 -8.0301 -8.0301 -8.0128 -8.0128 -7.9910 -7.9910 -3.1686 -3.1686 -0.5219 -0.5219 4.0301 4.0301 5.9210 5.9210 6.6418 6.6418 8.9085 8.9085 9.9422 9.9422 12.3357 12.3357 14.6650 14.6650 k = 0.2668 0.1541 0.4357 ( 2467 PWs) bands (ev): -10.5694 -10.5694 -10.5645 -10.5645 -8.0293 -8.0293 -8.0127 -8.0127 -7.9914 -7.9914 -3.2189 -3.2189 -0.4833 -0.4833 4.0962 4.0962 6.0032 6.0032 6.7267 6.7267 8.8108 8.8108 9.8463 9.8463 12.2713 12.2713 14.5784 14.5784 k = 0.2596 0.1499 0.4240 ( 2467 PWs) bands (ev): -10.5693 -10.5693 -10.5645 -10.5645 -8.0285 -8.0285 -8.0127 -8.0127 -7.9917 -7.9917 -3.2711 -3.2711 -0.4393 -0.4393 4.1632 4.1632 6.0842 6.0842 6.8109 6.8109 8.7175 8.7175 9.7566 9.7566 12.2091 12.2091 14.4862 14.4862 k = 0.2524 0.1457 0.4122 ( 2461 PWs) bands (ev): -10.5693 -10.5693 -10.5646 -10.5646 -8.0277 -8.0277 -8.0126 -8.0126 -7.9921 -7.9921 -3.3248 -3.3248 -0.3903 -0.3903 4.2308 4.2308 6.1632 6.1632 6.8939 6.8939 8.6291 8.6291 9.6741 9.6741 12.1492 12.1492 14.3928 14.3928 k = 0.2452 0.1416 0.4004 ( 2461 PWs) bands (ev): -10.5693 -10.5693 -10.5646 -10.5646 -8.0270 -8.0270 -8.0125 -8.0125 -7.9924 -7.9924 -3.3797 -3.3797 -0.3366 -0.3366 4.2988 4.2988 6.2394 6.2394 6.9751 6.9751 8.5462 8.5462 9.5997 9.5997 12.0919 12.0919 14.3000 14.3000 k = 0.2380 0.1374 0.3886 ( 2459 PWs) bands (ev): -10.5692 -10.5692 -10.5646 -10.5646 -8.0264 -8.0264 -8.0124 -8.0124 -7.9928 -7.9928 -3.4354 -3.4354 -0.2785 -0.2785 4.3673 4.3673 6.3118 6.3118 7.0536 7.0536 8.4696 8.4696 9.5346 9.5346 12.0373 12.0373 14.2088 14.2088 k = 0.2308 0.1332 0.3768 ( 2471 PWs) bands (ev): -10.5692 -10.5692 -10.5647 -10.5647 -8.0258 -8.0258 -8.0123 -8.0123 -7.9932 -7.9932 -3.4916 -3.4916 -0.2164 -0.2164 4.4358 4.4358 6.3790 6.3790 7.1285 7.1285 8.4002 8.4002 9.4800 9.4800 11.9857 11.9857 14.1198 14.1198 k = 0.2236 0.1291 0.3651 ( 2475 PWs) bands (ev): -10.5692 -10.5692 -10.5647 -10.5647 -8.0251 -8.0251 -8.0122 -8.0122 -7.9936 -7.9936 -3.5480 -3.5480 -0.1506 -0.1506 4.5043 4.5043 6.4398 6.4398 7.1986 7.1986 8.3393 8.3393 9.4373 9.4373 11.9372 11.9372 14.0331 14.0331 k = 0.2163 0.1249 0.3533 ( 2479 PWs) bands (ev): -10.5691 -10.5691 -10.5648 -10.5648 -8.0246 -8.0246 -8.0121 -8.0121 -7.9940 -7.9940 -3.6043 -3.6043 -0.0814 -0.0814 4.5724 4.5724 6.4930 6.4930 7.2623 7.2623 8.2883 8.2883 9.4079 9.4079 11.8920 11.8920 13.9492 13.9492 k = 0.2091 0.1207 0.3415 ( 2479 PWs) bands (ev): -10.5691 -10.5691 -10.5648 -10.5648 -8.0240 -8.0240 -8.0119 -8.0119 -7.9944 -7.9944 -3.6602 -3.6602 -0.0091 -0.0091 4.6401 4.6401 6.5373 6.5373 7.3174 7.3174 8.2494 8.2494 9.3928 9.3928 11.8503 11.8503 13.8682 13.8682 k = 0.2019 0.1166 0.3297 ( 2475 PWs) bands (ev): -10.5691 -10.5691 -10.5649 -10.5649 -8.0234 -8.0234 -8.0118 -8.0118 -7.9948 -7.9948 -3.7156 -3.7156 0.0660 0.0660 4.7070 4.7070 6.5719 6.5719 7.3614 7.3614 8.2253 8.2253 9.3931 9.3931 11.8123 11.8123 13.7904 13.7904 k = 0.1947 0.1124 0.3180 ( 2481 PWs) bands (ev): -10.5690 -10.5690 -10.5650 -10.5650 -8.0229 -8.0229 -8.0117 -8.0117 -7.9952 -7.9952 -3.7702 -3.7702 0.1437 0.1437 4.7728 4.7728 6.5963 6.5963 7.3916 7.3916 8.2184 8.2184 9.4091 9.4091 11.7780 11.7780 13.7158 13.7158 k = 0.1875 0.1083 0.3062 ( 2483 PWs) bands (ev): -10.5690 -10.5690 -10.5651 -10.5651 -8.0224 -8.0224 -8.0115 -8.0115 -7.9957 -7.9957 -3.8239 -3.8239 0.2237 0.2237 4.8373 4.8373 6.6105 6.6105 7.4057 7.4057 8.2310 8.2310 9.4410 9.4410 11.7478 11.7478 13.6446 13.6446 k = 0.1803 0.1041 0.2944 ( 2487 PWs) bands (ev): -10.5689 -10.5689 -10.5652 -10.5652 -8.0218 -8.0218 -8.0114 -8.0114 -7.9962 -7.9962 -3.8764 -3.8764 0.3056 0.3056 4.9001 4.9001 6.6152 6.6152 7.4034 7.4034 8.2632 8.2632 9.4881 9.4881 11.7216 11.7216 13.5770 13.5770 k = 0.1731 0.0999 0.2826 ( 2485 PWs) bands (ev): -10.5689 -10.5689 -10.5653 -10.5653 -8.0213 -8.0213 -8.0113 -8.0113 -7.9966 -7.9966 -3.9277 -3.9277 0.3893 0.3893 4.9609 4.9609 6.6116 6.6116 7.3860 7.3860 8.3134 8.3134 9.5495 9.5495 11.6997 11.6997 13.5133 13.5133 k = 0.1659 0.0958 0.2709 ( 2485 PWs) bands (ev): -10.5688 -10.5688 -10.5654 -10.5654 -8.0208 -8.0208 -8.0112 -8.0112 -7.9971 -7.9971 -3.9776 -3.9776 0.4745 0.4745 5.0193 5.0193 6.6009 6.6009 7.3561 7.3561 8.3788 8.3788 9.6241 9.6241 11.6821 11.6821 13.4534 13.4534 k = 0.1587 0.0916 0.2591 ( 2485 PWs) bands (ev): -10.5688 -10.5688 -10.5655 -10.5655 -8.0202 -8.0202 -8.0112 -8.0112 -7.9976 -7.9976 -4.0260 -4.0260 0.5609 0.5609 5.0749 5.0749 6.5849 6.5849 7.3167 7.3167 8.4561 8.4561 9.7106 9.7106 11.6691 11.6691 13.3976 13.3976 k = 0.1514 0.0874 0.2473 ( 2481 PWs) bands (ev): -10.5687 -10.5687 -10.5657 -10.5657 -8.0197 -8.0197 -8.0111 -8.0111 -7.9981 -7.9981 -4.0728 -4.0728 0.6482 0.6482 5.1273 5.1273 6.5649 6.5649 7.2702 7.2702 8.5424 8.5424 9.8076 9.8076 11.6606 11.6606 13.3461 13.3461 k = 0.1442 0.0833 0.2355 ( 2487 PWs) bands (ev): -10.5687 -10.5687 -10.5658 -10.5658 -8.0192 -8.0192 -8.0111 -8.0111 -7.9986 -7.9986 -4.1178 -4.1178 0.7360 0.7360 5.1760 5.1760 6.5426 6.5426 7.2188 7.2188 8.6355 8.6355 9.9138 9.9138 11.6569 11.6569 13.2991 13.2991 k = 0.1370 0.0791 0.2238 ( 2485 PWs) bands (ev): -10.5686 -10.5686 -10.5660 -10.5660 -8.0186 -8.0186 -8.0111 -8.0111 -7.9991 -7.9991 -4.1611 -4.1611 0.8242 0.8242 5.2206 5.2206 6.5192 6.5192 7.1640 7.1640 8.7334 8.7334 10.0279 10.0279 11.6579 11.6579 13.2567 13.2567 k = 0.1298 0.0749 0.2120 ( 2485 PWs) bands (ev): -10.5686 -10.5686 -10.5661 -10.5661 -8.0181 -8.0181 -8.0111 -8.0111 -7.9996 -7.9996 -4.2025 -4.2025 0.9123 0.9123 5.2606 5.2606 6.4960 6.4960 7.1072 7.1072 8.8345 8.8345 10.1489 10.1489 11.6637 11.6637 13.2191 13.2191 k = 0.1226 0.0708 0.2002 ( 2475 PWs) bands (ev): -10.5685 -10.5685 -10.5662 -10.5662 -8.0176 -8.0176 -8.0111 -8.0111 -8.0001 -8.0001 -4.2420 -4.2420 1.0000 1.0000 5.2956 5.2956 6.4741 6.4741 7.0494 7.0494 8.9375 8.9375 10.2757 10.2757 11.6744 11.6744 13.1866 13.1866 k = 0.1154 0.0666 0.1884 ( 2475 PWs) bands (ev): -10.5684 -10.5684 -10.5664 -10.5664 -8.0171 -8.0171 -8.0111 -8.0111 -8.0006 -8.0006 -4.2794 -4.2794 1.0870 1.0870 5.3251 5.3251 6.4542 6.4542 6.9913 6.9913 9.0412 9.0412 10.4075 10.4075 11.6900 11.6900 13.1592 13.1592 k = 0.1082 0.0625 0.1766 ( 2475 PWs) bands (ev): -10.5684 -10.5684 -10.5665 -10.5665 -8.0166 -8.0166 -8.0112 -8.0112 -8.0011 -8.0011 -4.3149 -4.3149 1.1727 1.1727 5.3489 5.3489 6.4371 6.4371 6.9338 6.9338 9.1446 9.1446 10.5434 10.5434 11.7104 11.7104 13.1372 13.1372 k = 0.1010 0.0583 0.1649 ( 2481 PWs) bands (ev): -10.5683 -10.5683 -10.5667 -10.5667 -8.0161 -8.0161 -8.0112 -8.0112 -8.0015 -8.0015 -4.3482 -4.3482 1.2569 1.2569 5.3670 5.3670 6.4231 6.4231 6.8773 6.8773 9.2467 9.2467 10.6825 10.6825 11.7355 11.7355 13.1207 13.1207 k = 0.0938 0.0541 0.1531 ( 2481 PWs) bands (ev): -10.5683 -10.5683 -10.5668 -10.5668 -8.0157 -8.0157 -8.0113 -8.0113 -8.0019 -8.0019 -4.3794 -4.3794 1.3390 1.3390 5.3792 5.3792 6.4127 6.4127 6.8225 6.8225 9.3464 9.3464 10.8241 10.8241 11.7652 11.7652 13.1099 13.1099 k = 0.0865 0.0500 0.1413 ( 2481 PWs) bands (ev): -10.5682 -10.5682 -10.5670 -10.5670 -8.0152 -8.0152 -8.0114 -8.0114 -8.0024 -8.0024 -4.4084 -4.4084 1.4185 1.4185 5.3860 5.3860 6.4056 6.4056 6.7699 6.7699 9.4429 9.4429 10.9673 10.9673 11.7993 11.7993 13.1046 13.1046 k = 0.0793 0.0458 0.1295 ( 2487 PWs) bands (ev): -10.5682 -10.5682 -10.5671 -10.5671 -8.0148 -8.0148 -8.0115 -8.0115 -8.0027 -8.0027 -4.4351 -4.4351 1.4949 1.4949 5.3876 5.3876 6.4017 6.4017 6.7199 6.7199 9.5352 9.5352 11.1111 11.1111 11.8373 11.8373 13.1049 13.1049 k = 0.0721 0.0416 0.1178 ( 2491 PWs) bands (ev): -10.5681 -10.5681 -10.5672 -10.5672 -8.0144 -8.0144 -8.0116 -8.0116 -8.0031 -8.0031 -4.4597 -4.4597 1.5676 1.5676 5.3850 5.3850 6.4007 6.4007 6.6729 6.6729 9.6225 9.6225 11.2545 11.2545 11.8789 11.8789 13.1106 13.1106 k = 0.0649 0.0375 0.1060 ( 2491 PWs) bands (ev): -10.5681 -10.5681 -10.5673 -10.5673 -8.0140 -8.0140 -8.0117 -8.0117 -8.0034 -8.0034 -4.4820 -4.4820 1.6361 1.6361 5.3787 5.3787 6.4020 6.4020 6.6293 6.6293 9.7038 9.7038 11.3964 11.3964 11.9233 11.9233 13.1213 13.1213 k = 0.0577 0.0333 0.0942 ( 2479 PWs) bands (ev): -10.5680 -10.5680 -10.5674 -10.5674 -8.0137 -8.0137 -8.0118 -8.0118 -8.0037 -8.0037 -4.5020 -4.5020 1.6997 1.6997 5.3697 5.3697 6.4050 6.4050 6.5894 6.5894 9.7785 9.7785 11.5352 11.5352 11.9697 11.9697 13.1364 13.1364 k = 0.0505 0.0291 0.0824 ( 2475 PWs) bands (ev): -10.5680 -10.5680 -10.5675 -10.5675 -8.0134 -8.0134 -8.0119 -8.0119 -8.0039 -8.0039 -4.5196 -4.5196 1.7578 1.7578 5.3590 5.3590 6.4091 6.4091 6.5536 6.5536 9.8457 9.8457 11.6692 11.6692 12.0170 12.0170 13.1551 13.1551 k = 0.0433 0.0250 0.0707 ( 2467 PWs) bands (ev): -10.5680 -10.5680 -10.5676 -10.5676 -8.0131 -8.0131 -8.0120 -8.0120 -8.0041 -8.0041 -4.5350 -4.5350 1.8098 1.8098 5.3474 5.3474 6.4138 6.4138 6.5221 6.5221 9.9050 9.9050 11.7963 11.7963 12.0637 12.0637 13.1762 13.1762 k = 0.0361 0.0208 0.0589 ( 2457 PWs) bands (ev): -10.5679 -10.5679 -10.5677 -10.5677 -8.0129 -8.0129 -8.0121 -8.0121 -8.0043 -8.0043 -4.5480 -4.5480 1.8551 1.8551 5.3358 5.3358 6.4187 6.4187 6.4950 6.4950 9.9559 9.9559 11.9139 11.9139 12.1082 12.1082 13.1980 13.1980 k = 0.0288 0.0167 0.0471 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0127 -8.0127 -8.0122 -8.0122 -8.0045 -8.0045 -4.5587 -4.5587 1.8930 1.8930 5.3252 5.3252 6.4232 6.4232 6.4727 6.4727 9.9979 9.9979 12.0186 12.0186 12.1486 12.1486 13.2185 13.2185 k = 0.0216 0.0125 0.0353 ( 2441 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0125 -8.0125 -8.0123 -8.0123 -8.0046 -8.0046 -4.5670 -4.5670 1.9231 1.9231 5.3161 5.3161 6.4270 6.4270 6.4551 6.4551 10.0308 10.0308 12.1068 12.1068 12.1829 12.1829 13.2355 13.2355 k = 0.0144 0.0083 0.0236 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0124 -8.0124 -8.0123 -8.0123 -8.0047 -8.0047 -4.5729 -4.5729 1.9450 1.9450 5.3091 5.3091 6.4300 6.4300 6.4426 6.4426 10.0545 10.0545 12.1742 12.1742 12.2091 12.2091 13.2475 13.2475 k = 0.0072 0.0042 0.0118 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5765 -4.5765 1.9582 1.9582 5.3048 5.3048 6.4318 6.4318 6.4350 6.4350 10.0687 10.0687 12.2167 12.2167 12.2256 12.2256 13.2542 13.2542 k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5777 -4.5777 1.9627 1.9627 5.3033 5.3033 6.4324 6.4324 6.4324 6.4324 10.0734 10.0734 12.2313 12.2313 12.2313 12.2313 13.2563 13.2563 k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5777 -4.5777 1.9627 1.9627 5.3033 5.3033 6.4324 6.4324 6.4324 6.4324 10.0734 10.0734 12.2313 12.2313 12.2313 12.2313 13.2563 13.2563 k = 0.0116 0.0067 0.0047 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5679 -10.5679 -8.0124 -8.0124 -8.0124 -8.0124 -8.0047 -8.0047 -4.5765 -4.5765 1.9583 1.9583 5.3048 5.3048 6.4327 6.4327 6.4341 6.4341 10.0688 10.0688 12.2198 12.2198 12.2230 12.2230 13.2550 13.2552 k = 0.0233 0.0134 0.0095 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0124 -8.0124 -8.0123 -8.0123 -8.0047 -8.0047 -4.5730 -4.5730 1.9454 1.9454 5.3091 5.3091 6.4334 6.4334 6.4389 6.4389 10.0550 10.0550 12.1861 12.1861 12.1987 12.1987 13.2512 13.2512 k = 0.0349 0.0201 0.0142 ( 2442 PWs) bands (ev): -10.5679 -10.5679 -10.5678 -10.5678 -8.0125 -8.0125 -8.0123 -8.0123 -8.0046 -8.0046 -4.5672 -4.5672 1.9240 1.9240 5.3161 5.3161 6.4346 6.4346 6.4469 6.4469 10.0323 10.0323 12.1323 12.1323 12.1593 12.1593 13.2443 13.2443 k = 0.0465 0.0269 0.0190 ( 2445 PWs) bands (ev): -10.5679 -10.5679 -10.5677 -10.5677 -8.0127 -8.0127 -8.0122 -8.0122 -8.0045 -8.0045 -4.5591 -4.5591 1.8944 1.8944 5.3258 5.3258 6.4363 6.4363 6.4580 6.4580 10.0011 10.0011 12.0614 12.0614 12.1065 12.1065 13.2342 13.2342 k = 0.0581 0.0336 0.0237 ( 2451 PWs) bands (ev): -10.5679 -10.5679 -10.5677 -10.5677 -8.0129 -8.0129 -8.0121 -8.0121 -8.0043 -8.0043 -4.5487 -4.5487 1.8570 1.8570 5.3378 5.3378 6.4385 6.4385 6.4722 6.4722 9.9618 9.9618 11.9766 11.9766 12.0420 12.0420 13.2214 13.2214 k = 0.0698 0.0403 0.0285 ( 2469 PWs) bands (ev): -10.5680 -10.5680 -10.5676 -10.5676 -8.0131 -8.0131 -8.0120 -8.0120 -8.0042 -8.0042 -4.5361 -4.5361 1.8120 1.8120 5.3519 5.3519 6.4412 6.4412 6.4891 6.4891 9.9151 9.9151 11.8808 11.8808 11.9676 11.9676 13.2069 13.2069 k = 0.0814 0.0470 0.0332 ( 2475 PWs) bands (ev): -10.5680 -10.5680 -10.5675 -10.5675 -8.0134 -8.0134 -8.0119 -8.0119 -8.0040 -8.0040 -4.5211 -4.5211 1.7601 1.7601 5.3679 5.3679 6.4444 6.4444 6.5089 6.5089 9.8615 9.8615 11.7767 11.7767 11.8851 11.8851 13.1920 13.1920 k = 0.0930 0.0537 0.0380 ( 2481 PWs) bands (ev): -10.5681 -10.5681 -10.5674 -10.5674 -8.0137 -8.0137 -8.0117 -8.0117 -8.0037 -8.0037 -4.5039 -4.5039 1.7016 1.7016 5.3855 5.3855 6.4482 6.4482 6.5311 6.5311 9.8019 9.8019 11.6665 11.6665 11.7961 11.7961 13.1780 13.1780 k = 0.1047 0.0604 0.0427 ( 2481 PWs) bands (ev): -10.5681 -10.5681 -10.5673 -10.5673 -8.0141 -8.0141 -8.0116 -8.0116 -8.0035 -8.0035 -4.4844 -4.4844 1.6372 1.6372 5.4045 5.4045 6.4525 6.4525 6.5556 6.5556 9.7369 9.7369 11.5519 11.5519 11.7019 11.7019 13.1663 13.1663 k = 0.1163 0.0671 0.0475 ( 2496 PWs) bands (ev): -10.5682 -10.5682 -10.5672 -10.5672 -8.0145 -8.0145 -8.0114 -8.0114 -8.0032 -8.0032 -4.4627 -4.4627 1.5672 1.5672 5.4247 5.4247 6.4573 6.4573 6.5823 6.5823 9.6673 9.6673 11.4344 11.4344 11.6038 11.6038 13.1578 13.1578 k = 0.1279 0.0738 0.0522 ( 2496 PWs) bands (ev): -10.5682 -10.5682 -10.5670 -10.5670 -8.0149 -8.0149 -8.0112 -8.0112 -8.0028 -8.0028 -4.4388 -4.4388 1.4922 1.4922 5.4457 5.4457 6.4627 6.4627 6.6108 6.6108 9.5936 9.5936 11.3151 11.3151 11.5028 11.5028 13.1535 13.1535 k = 0.1395 0.0806 0.0570 ( 2493 PWs) bands (ev): -10.5683 -10.5683 -10.5669 -10.5669 -8.0153 -8.0153 -8.0110 -8.0110 -8.0025 -8.0025 -4.4128 -4.4128 1.4127 1.4127 5.4676 5.4676 6.4687 6.4687 6.6408 6.6408 9.5165 9.5165 11.1949 11.1949 11.3997 11.3997 13.1540 13.1540 k = 0.1512 0.0873 0.0617 ( 2493 PWs) bands (ev): -10.5684 -10.5684 -10.5667 -10.5667 -8.0158 -8.0158 -8.0108 -8.0108 -8.0021 -8.0021 -4.3845 -4.3845 1.3291 1.3291 5.4901 5.4901 6.4753 6.4753 6.6722 6.6722 9.4367 9.4367 11.0745 11.0745 11.2952 11.2952 13.1600 13.1600 k = 0.1628 0.0940 0.0665 ( 2487 PWs) bands (ev): -10.5685 -10.5685 -10.5665 -10.5665 -8.0164 -8.0164 -8.0105 -8.0105 -8.0017 -8.0017 -4.3542 -4.3542 1.2421 1.2421 5.5132 5.5132 6.4825 6.4825 6.7047 6.7047 9.3547 9.3547 10.9544 10.9544 11.1902 11.1902 13.1720 13.1720 k = 0.1744 0.1007 0.0712 ( 2487 PWs) bands (ev): -10.5685 -10.5685 -10.5664 -10.5664 -8.0169 -8.0169 -8.0103 -8.0103 -8.0013 -8.0013 -4.3218 -4.3218 1.1519 1.1519 5.5367 5.5367 6.4903 6.4903 6.7380 6.7380 9.2710 9.2710 10.8352 10.8352 11.0849 11.0849 13.1903 13.1903 k = 0.1860 0.1074 0.0760 ( 2487 PWs) bands (ev): -10.5686 -10.5686 -10.5662 -10.5662 -8.0175 -8.0175 -8.0101 -8.0101 -8.0009 -8.0009 -4.2874 -4.2874 1.0591 1.0591 5.5607 5.5607 6.4988 6.4988 6.7719 6.7719 9.1861 9.1861 10.7172 10.7172 10.9801 10.9801 13.2151 13.2151 k = 0.1977 0.1141 0.0807 ( 2487 PWs) bands (ev): -10.5687 -10.5687 -10.5660 -10.5660 -8.0181 -8.0181 -8.0098 -8.0098 -8.0005 -8.0005 -4.2510 -4.2510 0.9640 0.9640 5.5851 5.5851 6.5078 6.5078 6.8062 6.8062 9.1004 9.1004 10.6008 10.6008 10.8759 10.8759 13.2468 13.2468 k = 0.2093 0.1208 0.0854 ( 2484 PWs) bands (ev): -10.5688 -10.5688 -10.5658 -10.5658 -8.0187 -8.0187 -8.0095 -8.0095 -8.0000 -8.0000 -4.2127 -4.2127 0.8670 0.8670 5.6099 5.6099 6.5175 6.5175 6.8407 6.8407 9.0143 9.0143 10.4862 10.4862 10.7729 10.7729 13.2853 13.2853 k = 0.2209 0.1276 0.0902 ( 2493 PWs) bands (ev): -10.5689 -10.5689 -10.5656 -10.5656 -8.0193 -8.0193 -8.0093 -8.0093 -7.9996 -7.9996 -4.1726 -4.1726 0.7685 0.7685 5.6351 5.6351 6.5277 6.5277 6.8753 6.8753 8.9282 8.9282 10.3737 10.3737 10.6713 10.6713 13.3309 13.3309 k = 0.2326 0.1343 0.0949 ( 2481 PWs) bands (ev): -10.5690 -10.5690 -10.5654 -10.5654 -8.0199 -8.0199 -8.0090 -8.0090 -7.9991 -7.9991 -4.1307 -4.1307 0.6689 0.6689 5.6607 5.6607 6.5386 6.5386 6.9097 6.9097 8.8423 8.8423 10.2634 10.2634 10.5714 10.5714 13.3835 13.3835 k = 0.2442 0.1410 0.0997 ( 2481 PWs) bands (ev): -10.5691 -10.5691 -10.5652 -10.5652 -8.0205 -8.0205 -8.0087 -8.0087 -7.9987 -7.9987 -4.0870 -4.0870 0.5684 0.5684 5.6866 5.6866 6.5500 6.5500 6.9439 6.9439 8.7570 8.7570 10.1555 10.1555 10.4735 10.4735 13.4432 13.4432 k = 0.2558 0.1477 0.1044 ( 2475 PWs) bands (ev): -10.5691 -10.5691 -10.5650 -10.5650 -8.0212 -8.0212 -8.0084 -8.0084 -7.9982 -7.9982 -4.0418 -4.0418 0.4675 0.4675 5.7129 5.7129 6.5620 6.5620 6.9777 6.9777 8.6726 8.6726 10.0502 10.0502 10.3777 10.3777 13.5098 13.5098 k = 0.2674 0.1544 0.1092 ( 2481 PWs) bands (ev): -10.5692 -10.5692 -10.5648 -10.5648 -8.0218 -8.0218 -8.0081 -8.0081 -7.9977 -7.9977 -3.9951 -3.9951 0.3664 0.3664 5.7396 5.7396 6.5745 6.5745 7.0112 7.0112 8.5893 8.5893 9.9477 9.9477 10.2844 10.2844 13.5833 13.5833 k = 0.2791 0.1611 0.1139 ( 2475 PWs) bands (ev): -10.5693 -10.5693 -10.5646 -10.5646 -8.0224 -8.0224 -8.0079 -8.0079 -7.9973 -7.9973 -3.9471 -3.9471 0.2655 0.2655 5.7666 5.7666 6.5874 6.5874 7.0441 7.0441 8.5073 8.5073 9.8480 9.8480 10.1937 10.1937 13.6635 13.6635 k = 0.2907 0.1678 0.1187 ( 2475 PWs) bands (ev): -10.5694 -10.5694 -10.5644 -10.5644 -8.0230 -8.0230 -8.0076 -8.0076 -7.9968 -7.9968 -3.8978 -3.8978 0.1651 0.1651 5.7940 5.7940 6.6008 6.6008 7.0766 7.0766 8.4268 8.4268 9.7514 9.7514 10.1059 10.1059 13.7504 13.7504 k = 0.3023 0.1745 0.1234 ( 2472 PWs) bands (ev): -10.5695 -10.5695 -10.5642 -10.5642 -8.0237 -8.0237 -8.0073 -8.0073 -7.9964 -7.9964 -3.8475 -3.8475 0.0656 0.0656 5.8217 5.8217 6.6145 6.6145 7.1084 7.1084 8.3482 8.3482 9.6579 9.6579 10.0211 10.0211 13.8438 13.8438 k = 0.3140 0.1813 0.1282 ( 2472 PWs) bands (ev): -10.5696 -10.5696 -10.5641 -10.5641 -8.0242 -8.0242 -8.0071 -8.0071 -7.9959 -7.9959 -3.7963 -3.7963 -0.0327 -0.0327 5.8496 5.8496 6.6284 6.6284 7.1397 7.1397 8.2716 8.2716 9.5677 9.5677 9.9395 9.9395 13.9434 13.9434 k = 0.3256 0.1880 0.1329 ( 2473 PWs) bands (ev): -10.5697 -10.5697 -10.5639 -10.5639 -8.0248 -8.0248 -8.0068 -8.0068 -7.9955 -7.9955 -3.7444 -3.7444 -0.1295 -0.1295 5.8777 5.8777 6.6426 6.6426 7.1703 7.1703 8.1972 8.1972 9.4809 9.4809 9.8614 9.8614 14.0491 14.0491 k = 0.3372 0.1947 0.1377 ( 2473 PWs) bands (ev): -10.5698 -10.5698 -10.5637 -10.5637 -8.0254 -8.0254 -8.0066 -8.0066 -7.9951 -7.9951 -3.6922 -3.6922 -0.2244 -0.2244 5.9058 5.9058 6.6568 6.6568 7.2002 7.2002 8.1253 8.1253 9.3977 9.3977 9.7869 9.7869 14.1607 14.1607 k = 0.3488 0.2014 0.1424 ( 2473 PWs) bands (ev): -10.5698 -10.5698 -10.5636 -10.5636 -8.0259 -8.0259 -8.0063 -8.0063 -7.9947 -7.9947 -3.6398 -3.6398 -0.3169 -0.3169 5.9339 5.9339 6.6710 6.6710 7.2293 7.2293 8.0561 8.0561 9.3183 9.3183 9.7163 9.7163 14.2777 14.2777 k = 0.3605 0.2081 0.1472 ( 2461 PWs) bands (ev): -10.5699 -10.5699 -10.5634 -10.5634 -8.0264 -8.0264 -8.0061 -8.0061 -7.9944 -7.9944 -3.5877 -3.5877 -0.4066 -0.4066 5.9618 5.9618 6.6850 6.6850 7.2575 7.2575 7.9898 7.9898 9.2428 9.2428 9.6497 9.6497 14.4001 14.4001 k = 0.3721 0.2148 0.1519 ( 2458 PWs) bands (ev): -10.5700 -10.5700 -10.5632 -10.5632 -8.0269 -8.0269 -8.0059 -8.0059 -7.9940 -7.9940 -3.5362 -3.5362 -0.4930 -0.4930 5.9893 5.9893 6.6988 6.6988 7.2848 7.2848 7.9269 7.9269 9.1715 9.1715 9.5873 9.5873 14.5274 14.5274 k = 0.3837 0.2215 0.1567 ( 2458 PWs) bands (ev): -10.5700 -10.5700 -10.5631 -10.5631 -8.0273 -8.0273 -8.0057 -8.0057 -7.9937 -7.9937 -3.4858 -3.4858 -0.5756 -0.5756 6.0163 6.0163 6.7121 6.7121 7.3109 7.3109 7.8675 7.8675 9.1046 9.1046 9.5294 9.5294 14.6593 14.6593 k = 0.3953 0.2283 0.1614 ( 2458 PWs) bands (ev): -10.5701 -10.5701 -10.5630 -10.5630 -8.0277 -8.0277 -8.0055 -8.0055 -7.9934 -7.9934 -3.4370 -3.4370 -0.6538 -0.6538 6.0423 6.0423 6.7248 6.7248 7.3357 7.3357 7.8121 7.8121 9.0424 9.0424 9.4762 9.4762 14.7953 14.7953 k = 0.4070 0.2350 0.1661 ( 2470 PWs) bands (ev): -10.5702 -10.5702 -10.5629 -10.5629 -8.0281 -8.0281 -8.0054 -8.0054 -7.9931 -7.9931 -3.3903 -3.3903 -0.7269 -0.7269 6.0672 6.0672 6.7368 6.7368 7.3589 7.3589 7.7611 7.7611 8.9851 8.9851 9.4278 9.4278 14.9349 14.9349 k = 0.4186 0.2417 0.1709 ( 2470 PWs) bands (ev): -10.5702 -10.5702 -10.5628 -10.5628 -8.0284 -8.0284 -8.0052 -8.0052 -7.9929 -7.9929 -3.3465 -3.3465 -0.7943 -0.7943 6.0906 6.0906 6.7479 6.7479 7.3801 7.3801 7.7150 7.7150 8.9332 8.9332 9.3846 9.3846 15.0775 15.0775 k = 0.4302 0.2484 0.1756 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5627 -10.5627 -8.0287 -8.0287 -8.0051 -8.0051 -7.9927 -7.9927 -3.3062 -3.3062 -0.8550 -0.8550 6.1121 6.1121 6.7578 6.7578 7.3989 7.3989 7.6743 7.6743 8.8870 8.8870 9.3466 9.3466 15.2220 15.2220 k = 0.4419 0.2551 0.1804 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0290 -8.0290 -8.0050 -8.0050 -7.9925 -7.9925 -3.2702 -3.2702 -0.9084 -0.9084 6.1313 6.1313 6.7666 6.7666 7.4150 7.4150 7.6395 7.6395 8.8469 8.8469 9.3141 9.3141 15.3671 15.3671 k = 0.4535 0.2618 0.1851 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5625 -10.5625 -8.0292 -8.0292 -8.0049 -8.0049 -7.9923 -7.9923 -3.2393 -3.2393 -0.9536 -0.9536 6.1478 6.1478 6.7740 6.7740 7.4277 7.4277 7.6113 7.6113 8.8134 8.8134 9.2872 9.2872 15.5106 15.5106 k = 0.4651 0.2685 0.1899 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5625 -10.5625 -8.0293 -8.0293 -8.0048 -8.0048 -7.9922 -7.9922 -3.2143 -3.2143 -0.9897 -0.9897 6.1612 6.1612 6.7799 6.7799 7.4369 7.4369 7.5900 7.5900 8.7868 8.7868 9.2662 9.2662 15.6484 15.6484 k = 0.4767 0.2752 0.1946 ( 2476 PWs) bands (ev): -10.5704 -10.5704 -10.5625 -10.5625 -8.0295 -8.0295 -8.0048 -8.0048 -7.9921 -7.9921 -3.1958 -3.1958 -1.0161 -1.0161 6.1710 6.1710 6.7842 6.7842 7.4426 7.4426 7.5756 7.5756 8.7675 8.7675 9.2510 9.2510 15.7728 15.7728 k = 0.4884 0.2820 0.1994 ( 2476 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0295 -8.0295 -8.0047 -8.0047 -7.9921 -7.9921 -3.1845 -3.1845 -1.0322 -1.0322 6.1771 6.1771 6.7868 6.7868 7.4454 7.4454 7.5676 7.5676 8.7557 8.7557 9.2419 9.2419 15.8675 15.8675 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0047 -8.0047 -7.9921 -7.9921 -3.1807 -3.1807 -1.0377 -1.0377 6.1791 6.1791 6.7877 6.7877 7.4462 7.4462 7.5651 7.5651 8.7518 8.7518 9.2389 9.2389 15.9051 15.9051 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0047 -8.0047 -7.9921 -7.9921 -3.1807 -3.1807 -1.0377 -1.0377 6.1791 6.1791 6.7877 6.7877 7.4462 7.4462 7.5651 7.5651 8.7518 8.7518 9.2389 9.2389 15.9051 15.9051 k = 0.5042 0.2766 0.2109 ( 2484 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0048 -8.0048 -7.9921 -7.9921 -3.1799 -3.1799 -1.0367 -1.0367 6.1709 6.1709 6.7664 6.7664 7.4070 7.4070 7.6136 7.6136 8.7648 8.7648 9.2521 9.2521 15.8873 15.8873 k = 0.5083 0.2646 0.2177 ( 2480 PWs) bands (ev): -10.5704 -10.5704 -10.5625 -10.5625 -8.0296 -8.0296 -8.0049 -8.0049 -7.9921 -7.9921 -3.1776 -3.1776 -1.0337 -1.0337 6.1462 6.1462 6.7075 6.7075 7.3427 7.3427 7.7025 7.7025 8.8021 8.8021 9.2916 9.2916 15.8375 15.8375 k = 0.5125 0.2526 0.2245 ( 2480 PWs) bands (ev): -10.5703 -10.5703 -10.5625 -10.5625 -8.0296 -8.0296 -8.0051 -8.0051 -7.9920 -7.9920 -3.1737 -3.1737 -1.0287 -1.0287 6.1042 6.1042 6.6230 6.6230 7.2757 7.2757 7.8027 7.8027 8.8596 8.8596 9.3573 9.3573 15.7632 15.7632 k = 0.5167 0.2406 0.2313 ( 2478 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0296 -8.0296 -8.0053 -8.0053 -7.9920 -7.9920 -3.1684 -3.1684 -1.0218 -1.0218 6.0439 6.0439 6.5253 6.5253 7.2066 7.2066 7.9077 7.9077 8.9322 8.9322 9.4483 9.4483 15.6718 15.6718 k = 0.5208 0.2285 0.2381 ( 2474 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0297 -8.0297 -8.0057 -8.0057 -7.9919 -7.9919 -3.1615 -3.1615 -1.0130 -1.0130 5.9640 5.9640 6.4248 6.4248 7.1351 7.1351 8.0150 8.0150 9.0155 9.0155 9.5628 9.5628 15.5683 15.5683 k = 0.5250 0.2165 0.2449 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5627 -10.5627 -8.0297 -8.0297 -8.0061 -8.0061 -7.9918 -7.9918 -3.1532 -3.1532 -1.0022 -1.0022 5.8647 5.8647 6.3282 6.3282 7.0612 7.0612 8.1235 8.1235 9.1061 9.1061 9.6981 9.6981 15.4560 15.4560 k = 0.5292 0.2045 0.2518 ( 2471 PWs) bands (ev): -10.5702 -10.5702 -10.5628 -10.5628 -8.0298 -8.0298 -8.0065 -8.0065 -7.9917 -7.9917 -3.1435 -3.1435 -0.9896 -0.9896 5.7480 5.7480 6.2381 6.2381 6.9856 6.9856 8.2325 8.2325 9.2022 9.2022 9.8508 9.8508 15.3370 15.3370 k = 0.5333 0.1925 0.2586 ( 2471 PWs) bands (ev): -10.5702 -10.5702 -10.5629 -10.5629 -8.0299 -8.0299 -8.0070 -8.0070 -7.9916 -7.9916 -3.1325 -3.1325 -0.9752 -0.9752 5.6179 5.6179 6.1543 6.1543 6.9090 6.9090 8.3421 8.3421 9.3027 9.3027 10.0175 10.0175 15.2128 15.2128 k = 0.5375 0.1804 0.2654 ( 2468 PWs) bands (ev): -10.5702 -10.5702 -10.5630 -10.5630 -8.0301 -8.0301 -8.0075 -8.0075 -7.9914 -7.9914 -3.1202 -3.1202 -0.9590 -0.9590 5.4786 5.4786 6.0753 6.0753 6.8319 6.8319 8.4519 8.4519 9.4070 9.4070 10.1950 10.1950 15.0848 15.0848 k = 0.5417 0.1684 0.2722 ( 2458 PWs) bands (ev): -10.5701 -10.5701 -10.5631 -10.5631 -8.0303 -8.0303 -8.0080 -8.0080 -7.9912 -7.9912 -3.1068 -3.1068 -0.9411 -0.9411 5.3340 5.3340 5.9996 5.9996 6.7548 6.7548 8.5621 8.5621 9.5145 9.5145 10.3807 10.3807 14.9541 14.9541 k = 0.5458 0.1564 0.2790 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5632 -10.5632 -8.0306 -8.0306 -8.0085 -8.0085 -7.9911 -7.9911 -3.0923 -3.0923 -0.9216 -0.9216 5.1867 5.1867 5.9263 5.9263 6.6782 6.6782 8.6726 8.6726 9.6249 9.6249 10.5721 10.5721 14.8214 14.8214 k = 0.5500 0.1443 0.2858 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5634 -10.5634 -8.0309 -8.0309 -8.0090 -8.0090 -7.9909 -7.9909 -3.0768 -3.0768 -0.9006 -0.9006 5.0389 5.0389 5.8547 5.8547 6.6024 6.6024 8.7831 8.7831 9.7376 9.7376 10.7674 10.7674 14.6878 14.6878 k = 0.5542 0.1323 0.2926 ( 2463 PWs) bands (ev): -10.5700 -10.5700 -10.5635 -10.5635 -8.0313 -8.0313 -8.0095 -8.0095 -7.9906 -7.9906 -3.0604 -3.0604 -0.8781 -0.8781 4.8920 4.8920 5.7845 5.7845 6.5277 6.5277 8.8937 8.8937 9.8522 9.8522 10.9647 10.9647 14.5540 14.5540 k = 0.5583 0.1203 0.2994 ( 2463 PWs) bands (ev): -10.5700 -10.5700 -10.5636 -10.5636 -8.0318 -8.0318 -8.0099 -8.0099 -7.9904 -7.9904 -3.0433 -3.0433 -0.8542 -0.8542 4.7473 4.7473 5.7158 5.7158 6.4544 6.4544 9.0039 9.0039 9.9683 9.9683 11.1625 11.1625 14.4207 14.4207 k = 0.5625 0.1083 0.3062 ( 2466 PWs) bands (ev): -10.5700 -10.5700 -10.5637 -10.5637 -8.0324 -8.0324 -8.0103 -8.0103 -7.9901 -7.9901 -3.0257 -3.0257 -0.8292 -0.8292 4.6057 4.6057 5.6485 5.6485 6.3825 6.3825 9.1138 9.1138 10.0852 10.0852 11.3591 11.3591 14.2886 14.2886 k = 0.5667 0.0962 0.3130 ( 2468 PWs) bands (ev): -10.5700 -10.5700 -10.5638 -10.5638 -8.0331 -8.0331 -8.0107 -8.0107 -7.9899 -7.9899 -3.0075 -3.0075 -0.8030 -0.8030 4.4680 4.4680 5.5826 5.5826 6.3124 6.3124 9.2229 9.2229 10.2026 10.2026 11.5530 11.5530 14.1583 14.1583 k = 0.5708 0.0842 0.3198 ( 2464 PWs) bands (ev): -10.5700 -10.5700 -10.5639 -10.5639 -8.0338 -8.0338 -8.0110 -8.0110 -7.9896 -7.9896 -2.9891 -2.9891 -0.7758 -0.7758 4.3349 4.3349 5.5182 5.5182 6.2440 6.2440 9.3310 9.3310 10.3199 10.3199 11.7427 11.7427 14.0305 14.0305 k = 0.5750 0.0722 0.3266 ( 2466 PWs) bands (ev): -10.5700 -10.5700 -10.5640 -10.5640 -8.0346 -8.0346 -8.0112 -8.0112 -7.9892 -7.9892 -2.9706 -2.9706 -0.7478 -0.7478 4.2069 4.2069 5.4554 5.4554 6.1776 6.1776 9.4379 9.4379 10.4366 10.4366 11.9266 11.9266 13.9058 13.9058 k = 0.5792 0.0601 0.3334 ( 2466 PWs) bands (ev): -10.5701 -10.5701 -10.5641 -10.5641 -8.0354 -8.0354 -8.0114 -8.0114 -7.9889 -7.9889 -2.9521 -2.9521 -0.7192 -0.7192 4.0847 4.0847 5.3944 5.3944 6.1132 6.1132 9.5432 9.5432 10.5521 10.5521 12.1029 12.1029 13.7849 13.7849 k = 0.5833 0.0481 0.3402 ( 2474 PWs) bands (ev): -10.5701 -10.5701 -10.5642 -10.5642 -8.0363 -8.0363 -8.0115 -8.0115 -7.9886 -7.9886 -2.9340 -2.9340 -0.6900 -0.6900 3.9688 3.9688 5.3352 5.3352 6.0509 6.0509 9.6466 9.6466 10.6657 10.6657 12.2698 12.2698 13.6687 13.6687 k = 0.5875 0.0361 0.3470 ( 2466 PWs) bands (ev): -10.5702 -10.5702 -10.5642 -10.5642 -8.0373 -8.0373 -8.0116 -8.0116 -7.9882 -7.9882 -2.9164 -2.9164 -0.6604 -0.6604 3.8596 3.8596 5.2778 5.2778 5.9908 5.9908 9.7479 9.7479 10.7769 10.7769 12.4250 12.4250 13.5585 13.5585 k = 0.5917 0.0241 0.3538 ( 2465 PWs) bands (ev): -10.5703 -10.5703 -10.5642 -10.5642 -8.0382 -8.0382 -8.0117 -8.0117 -7.9879 -7.9879 -2.8995 -2.8995 -0.6306 -0.6306 3.7577 3.7577 5.2225 5.2225 5.9329 5.9329 9.8467 9.8467 10.8851 10.8851 12.5655 12.5655 13.4564 13.4564 k = 0.5958 0.0120 0.3606 ( 2465 PWs) bands (ev): -10.5703 -10.5703 -10.5643 -10.5643 -8.0392 -8.0392 -8.0117 -8.0117 -7.9875 -7.9875 -2.8835 -2.8835 -0.6007 -0.6007 3.6635 3.6635 5.1691 5.1691 5.8773 5.8773 9.9427 9.9427 10.9894 10.9894 12.6869 12.6869 13.3665 13.3665 k = 0.6000 0.0000 0.3674 ( 2469 PWs) bands (ev): -10.5704 -10.5704 -10.5643 -10.5643 -8.0401 -8.0401 -8.0117 -8.0117 -7.9871 -7.9871 -2.8688 -2.8688 -0.5710 -0.5710 3.5775 3.5775 5.1178 5.1178 5.8240 5.8240 10.0356 10.0356 11.0891 11.0891 12.7807 12.7807 13.2967 13.2967 k = 0.6042-0.0120 0.3742 ( 2468 PWs) bands (ev): -10.5705 -10.5705 -10.5643 -10.5643 -8.0411 -8.0411 -8.0117 -8.0117 -7.9868 -7.9868 -2.8556 -2.8556 -0.5414 -0.5414 3.5000 3.5000 5.0687 5.0687 5.7732 5.7732 10.1252 10.1252 11.1835 11.1835 12.8329 12.8329 13.2610 13.2610 k = 0.6083-0.0241 0.3810 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5643 -10.5643 -8.0420 -8.0420 -8.0117 -8.0117 -7.9864 -7.9864 -2.8442 -2.8442 -0.5122 -0.5122 3.4316 3.4316 5.0218 5.0218 5.7247 5.7247 10.2112 10.2112 11.2717 11.2717 12.8342 12.8342 13.2691 13.2691 k = 0.6125-0.0361 0.3878 ( 2468 PWs) bands (ev): -10.5708 -10.5708 -10.5642 -10.5642 -8.0429 -8.0429 -8.0116 -8.0116 -7.9861 -7.9861 -2.8348 -2.8348 -0.4833 -0.4833 3.3725 3.3725 4.9771 4.9771 5.6788 5.6788 10.2933 10.2933 11.3528 11.3528 12.7975 12.7975 13.3084 13.3084 k = 0.6167-0.0481 0.3946 ( 2466 PWs) bands (ev): -10.5709 -10.5709 -10.5642 -10.5642 -8.0437 -8.0437 -8.0116 -8.0116 -7.9857 -7.9857 -2.8277 -2.8277 -0.4548 -0.4548 3.3230 3.3230 4.9347 4.9347 5.6353 5.6353 10.3714 10.3714 11.4257 11.4257 12.7442 12.7442 13.3580 13.3580 k = 0.6208-0.0601 0.4014 ( 2462 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0444 -8.0444 -8.0115 -8.0115 -7.9854 -7.9854 -2.8231 -2.8231 -0.4268 -0.4268 3.2834 3.2834 4.8945 4.8945 5.5943 5.5943 10.4453 10.4453 11.4896 11.4896 12.6876 12.6876 13.4057 13.4057 k = 0.6250-0.0722 0.4082 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.6250-0.0722 0.4082 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.6181-0.0682 0.4196 ( 2461 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8210 -2.8210 -0.3993 -0.3993 3.2548 3.2548 4.8356 4.8356 5.5790 5.5790 10.4959 10.4959 11.5562 11.5562 12.6428 12.6428 13.4440 13.4440 k = 0.6111-0.0642 0.4309 ( 2459 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8198 -2.8198 -0.3993 -0.3993 3.2579 3.2579 4.7793 4.7793 5.6414 5.6414 10.4426 10.4426 11.5920 11.5920 12.6683 12.6683 13.4400 13.4400 k = 0.6042-0.0601 0.4423 ( 2464 PWs) bands (ev): -10.5711 -10.5711 -10.5642 -10.5642 -8.0451 -8.0451 -8.0114 -8.0114 -7.9852 -7.9852 -2.8180 -2.8180 -0.3995 -0.3995 3.2631 3.2631 4.7012 4.7012 5.7297 5.7297 10.3624 10.3624 11.6438 11.6438 12.7097 12.7097 13.4336 13.4336 k = 0.5972-0.0561 0.4536 ( 2464 PWs) bands (ev): -10.5711 -10.5711 -10.5642 -10.5642 -8.0451 -8.0451 -8.0114 -8.0114 -7.9853 -7.9853 -2.8154 -2.8154 -0.3997 -0.3997 3.2703 3.2703 4.6116 4.6116 5.8332 5.8332 10.2632 10.2632 11.7047 11.7047 12.7651 12.7651 13.4255 13.4255 k = 0.5903-0.0521 0.4649 ( 2466 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0451 -8.0451 -8.0113 -8.0113 -7.9854 -7.9854 -2.8122 -2.8122 -0.4001 -0.4001 3.2795 3.2795 4.5171 4.5171 5.9453 5.9453 10.1516 10.1516 11.7697 11.7697 12.8311 12.8311 13.4170 13.4170 k = 0.5833-0.0481 0.4763 ( 2460 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0450 -8.0450 -8.0113 -8.0113 -7.9855 -7.9855 -2.8084 -2.8084 -0.4005 -0.4005 3.2907 3.2907 4.4212 4.4212 6.0622 6.0622 10.0325 10.0325 11.8363 11.8363 12.9030 12.9030 13.4106 13.4106 k = 0.5764-0.0441 0.4876 ( 2462 PWs) bands (ev): -10.5710 -10.5710 -10.5643 -10.5643 -8.0450 -8.0450 -8.0112 -8.0112 -7.9857 -7.9857 -2.8040 -2.8040 -0.4011 -0.4011 3.3039 3.3039 4.3263 4.3263 6.1812 6.1812 9.9094 9.9094 11.9033 11.9033 12.9732 12.9732 13.4108 13.4108 k = 0.5694-0.0401 0.4990 ( 2468 PWs) bands (ev): -10.5709 -10.5709 -10.5643 -10.5643 -8.0450 -8.0450 -8.0111 -8.0111 -7.9858 -7.9858 -2.7993 -2.7993 -0.4018 -0.4018 3.3191 3.3191 4.2337 4.2337 6.3003 6.3003 9.7850 9.7850 11.9705 11.9705 13.0311 13.0311 13.4254 13.4254 k = 0.5625-0.0361 0.5103 ( 2465 PWs) bands (ev): -10.5709 -10.5709 -10.5643 -10.5643 -8.0449 -8.0449 -8.0110 -8.0110 -7.9860 -7.9860 -2.7942 -2.7942 -0.4027 -0.4027 3.3363 3.3363 4.1445 4.1445 6.4179 6.4179 9.6617 9.6617 12.0383 12.0383 13.0653 13.0653 13.4628 13.4628 k = 0.5556-0.0321 0.5217 ( 2466 PWs) bands (ev): -10.5709 -10.5709 -10.5644 -10.5644 -8.0449 -8.0449 -8.0110 -8.0110 -7.9861 -7.9861 -2.7889 -2.7889 -0.4038 -0.4038 3.3553 3.3553 4.0596 4.0596 6.5324 6.5324 9.5414 9.5414 12.1070 12.1070 13.0719 13.0719 13.5241 13.5241 k = 0.5486-0.0281 0.5330 ( 2462 PWs) bands (ev): -10.5708 -10.5708 -10.5644 -10.5644 -8.0448 -8.0448 -8.0109 -8.0109 -7.9863 -7.9863 -2.7836 -2.7836 -0.4050 -0.4050 3.3761 3.3761 3.9794 3.9794 6.6420 6.6420 9.4263 9.4263 12.1769 12.1769 13.0562 13.0562 13.6010 13.6010 k = 0.5417-0.0241 0.5443 ( 2464 PWs) bands (ev): -10.5708 -10.5708 -10.5644 -10.5644 -8.0448 -8.0448 -8.0108 -8.0108 -7.9864 -7.9864 -2.7783 -2.7783 -0.4064 -0.4064 3.3988 3.3988 3.9045 3.9045 6.7449 6.7449 9.3183 9.3183 12.2482 12.2482 13.0254 13.0254 13.6838 13.6838 k = 0.5347-0.0200 0.5557 ( 2468 PWs) bands (ev): -10.5708 -10.5708 -10.5645 -10.5645 -8.0448 -8.0448 -8.0108 -8.0108 -7.9865 -7.9865 -2.7733 -2.7733 -0.4078 -0.4078 3.4230 3.4230 3.8353 3.8353 6.8388 6.8388 9.2200 9.2200 12.3208 12.3208 12.9845 12.9845 13.7649 13.7649 k = 0.5278-0.0160 0.5670 ( 2473 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0448 -8.0448 -8.0107 -8.0107 -7.9866 -7.9866 -2.7688 -2.7688 -0.4093 -0.4093 3.4488 3.4488 3.7725 3.7725 6.9211 6.9211 9.1339 9.1339 12.3943 12.3943 12.9363 12.9363 13.8388 13.8388 k = 0.5208-0.0120 0.5784 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9867 -7.9867 -2.7649 -2.7649 -0.4107 -0.4107 3.4757 3.4757 3.7165 3.7165 6.9892 6.9892 9.0630 9.0630 12.4678 12.4678 12.8827 12.8827 13.9008 13.9008 k = 0.5139-0.0080 0.5897 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9868 -7.9868 -2.7618 -2.7618 -0.4119 -0.4119 3.5029 3.5029 3.6683 3.6683 7.0401 7.0401 9.0099 9.0099 12.5398 12.5398 12.8258 12.8258 13.9471 13.9471 k = 0.5069-0.0040 0.6010 ( 2477 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9868 -7.9868 -2.7598 -2.7598 -0.4127 -0.4127 3.5276 3.5276 3.6310 3.6310 7.0715 7.0715 8.9772 8.9772 12.6063 12.6063 12.7690 12.7690 13.9752 13.9752 k = 0.5000 0.0000 0.6124 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0106 -8.0106 -7.9868 -7.9868 -2.7591 -2.7591 -0.4131 -0.4131 3.5397 3.5397 3.6147 3.6147 7.0821 7.0821 8.9662 8.9662 12.6444 12.6444 12.7343 12.7343 13.9842 13.9842 k = 0.5000 0.0000 0.6124 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0106 -8.0106 -7.9868 -7.9868 -2.7591 -2.7591 -0.4131 -0.4131 3.5397 3.5397 3.6147 3.6147 7.0821 7.0821 8.9662 8.9662 12.6444 12.6444 12.7343 12.7343 13.9842 13.9842 k = 0.5000 0.0082 0.6007 ( 2474 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0447 -8.0447 -8.0107 -8.0107 -7.9868 -7.9868 -2.7600 -2.7600 -0.4148 -0.4148 3.5438 3.5438 3.6188 3.6188 7.0816 7.0816 8.9646 8.9646 12.6423 12.6423 12.7321 12.7321 13.9820 13.9820 k = 0.5000 0.0165 0.5890 ( 2478 PWs) bands (ev): -10.5707 -10.5707 -10.5645 -10.5645 -8.0445 -8.0445 -8.0107 -8.0107 -7.9869 -7.9869 -2.7629 -2.7629 -0.4198 -0.4198 3.5560 3.5560 3.6310 3.6310 7.0803 7.0803 8.9601 8.9601 12.6352 12.6352 12.7252 12.7252 13.9758 13.9758 k = 0.5000 0.0247 0.5774 ( 2478 PWs) bands (ev): -10.5706 -10.5706 -10.5645 -10.5645 -8.0443 -8.0443 -8.0107 -8.0107 -7.9869 -7.9869 -2.7676 -2.7676 -0.4282 -0.4282 3.5761 3.5761 3.6514 3.6514 7.0780 7.0780 8.9525 8.9525 12.6214 12.6214 12.7142 12.7142 13.9669 13.9669 k = 0.5000 0.0330 0.5657 ( 2474 PWs) bands (ev): -10.5706 -10.5706 -10.5645 -10.5645 -8.0439 -8.0439 -8.0108 -8.0108 -7.9870 -7.9870 -2.7742 -2.7742 -0.4396 -0.4396 3.6038 3.6038 3.6802 3.6802 7.0750 7.0750 8.9421 8.9421 12.5983 12.5983 12.6994 12.6994 13.9569 13.9569 k = 0.5000 0.0412 0.5541 ( 2468 PWs) bands (ev): -10.5706 -10.5706 -10.5645 -10.5645 -8.0435 -8.0435 -8.0108 -8.0108 -7.9871 -7.9871 -2.7825 -2.7825 -0.4540 -0.4540 3.6388 3.6388 3.7173 3.7173 7.0711 7.0711 8.9289 8.9289 12.5626 12.5626 12.6810 12.6810 13.9481 13.9481 k = 0.5000 0.0495 0.5424 ( 2466 PWs) bands (ev): -10.5705 -10.5705 -10.5645 -10.5645 -8.0430 -8.0430 -8.0109 -8.0109 -7.9873 -7.9873 -2.7924 -2.7924 -0.4711 -0.4711 3.6806 3.6806 3.7628 3.7628 7.0665 7.0665 8.9131 8.9131 12.5120 12.5120 12.6583 12.6583 13.9427 13.9427 k = 0.5000 0.0577 0.5307 ( 2468 PWs) bands (ev): -10.5705 -10.5705 -10.5645 -10.5645 -8.0424 -8.0424 -8.0109 -8.0109 -7.9874 -7.9874 -2.8039 -2.8039 -0.4906 -0.4906 3.7288 3.7288 3.8166 3.8166 7.0613 7.0613 8.8949 8.8949 12.4451 12.4451 12.6294 12.6294 13.9426 13.9426 k = 0.5000 0.0660 0.5191 ( 2468 PWs) bands (ev): -10.5704 -10.5704 -10.5645 -10.5645 -8.0417 -8.0417 -8.0110 -8.0110 -7.9876 -7.9876 -2.8168 -2.8168 -0.5122 -0.5122 3.7833 3.7833 3.8785 3.8785 7.0554 7.0554 8.8745 8.8745 12.3619 12.3619 12.5917 12.5917 13.9489 13.9489 k = 0.5000 0.0742 0.5074 ( 2464 PWs) bands (ev): -10.5703 -10.5703 -10.5645 -10.5645 -8.0410 -8.0410 -8.0111 -8.0111 -7.9878 -7.9878 -2.8310 -2.8310 -0.5357 -0.5357 3.8437 3.8437 3.9483 3.9483 7.0491 7.0491 8.8522 8.8522 12.2627 12.2627 12.5429 12.5429 13.9621 13.9621 k = 0.5000 0.0825 0.4957 ( 2460 PWs) bands (ev): -10.5703 -10.5703 -10.5645 -10.5645 -8.0402 -8.0402 -8.0111 -8.0111 -7.9880 -7.9880 -2.8463 -2.8463 -0.5607 -0.5607 3.9100 3.9100 4.0255 4.0255 7.0423 7.0423 8.8280 8.8280 12.1487 12.1487 12.4808 12.4808 13.9822 13.9822 k = 0.5000 0.0907 0.4841 ( 2460 PWs) bands (ev): -10.5702 -10.5702 -10.5644 -10.5644 -8.0394 -8.0394 -8.0112 -8.0112 -7.9882 -7.9882 -2.8626 -2.8626 -0.5869 -0.5869 3.9819 3.9819 4.1097 4.1097 7.0352 7.0352 8.8023 8.8023 12.0213 12.0213 12.4043 12.4043 14.0088 14.0088 k = 0.5000 0.0990 0.4724 ( 2468 PWs) bands (ev): -10.5702 -10.5702 -10.5644 -10.5644 -8.0386 -8.0386 -8.0112 -8.0112 -7.9884 -7.9884 -2.8798 -2.8798 -0.6141 -0.6141 4.0593 4.0593 4.2005 4.2005 7.0280 7.0280 8.7753 8.7753 11.8822 11.8822 12.3126 12.3126 14.0418 14.0418 k = 0.5000 0.1072 0.4607 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5644 -10.5644 -8.0377 -8.0377 -8.0112 -8.0112 -7.9887 -7.9887 -2.8976 -2.8976 -0.6419 -0.6419 4.1420 4.1420 4.2974 4.2974 7.0207 7.0207 8.7471 8.7471 11.7330 11.7330 12.2062 12.2062 14.0812 14.0812 k = 0.5000 0.1155 0.4491 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5643 -10.5643 -8.0369 -8.0369 -8.0112 -8.0112 -7.9889 -7.9889 -2.9159 -2.9159 -0.6700 -0.6700 4.2299 4.2299 4.4001 4.4001 7.0136 7.0136 8.7178 8.7178 11.5756 11.5756 12.0860 12.0860 14.1273 14.1273 k = 0.5000 0.1237 0.4374 ( 2460 PWs) bands (ev): -10.5700 -10.5700 -10.5642 -10.5642 -8.0360 -8.0360 -8.0112 -8.0112 -7.9891 -7.9891 -2.9346 -2.9346 -0.6983 -0.6983 4.3227 4.3227 4.5080 4.5080 7.0066 7.0066 8.6877 8.6877 11.4114 11.4114 11.9534 11.9534 14.1803 14.1803 k = 0.5000 0.1320 0.4257 ( 2454 PWs) bands (ev): -10.5700 -10.5700 -10.5641 -10.5641 -8.0352 -8.0352 -8.0111 -8.0111 -7.9894 -7.9894 -2.9535 -2.9535 -0.7264 -0.7264 4.4201 4.4201 4.6207 4.6207 7.0002 7.0002 8.6568 8.6568 11.2418 11.2418 11.8102 11.8102 14.2403 14.2403 k = 0.5000 0.1402 0.4141 ( 2456 PWs) bands (ev): -10.5700 -10.5700 -10.5641 -10.5641 -8.0344 -8.0344 -8.0109 -8.0109 -7.9896 -7.9896 -2.9724 -2.9724 -0.7541 -0.7541 4.5220 4.5220 4.7379 4.7379 6.9943 6.9943 8.6251 8.6251 11.0684 11.0684 11.6580 11.6580 14.3072 14.3072 k = 0.5000 0.1485 0.4024 ( 2456 PWs) bands (ev): -10.5700 -10.5700 -10.5640 -10.5640 -8.0336 -8.0336 -8.0107 -8.0107 -7.9899 -7.9899 -2.9912 -2.9912 -0.7813 -0.7813 4.6280 4.6280 4.8590 4.8590 6.9894 6.9894 8.5928 8.5928 10.8921 10.8921 11.4986 11.4986 14.3807 14.3807 k = 0.5000 0.1567 0.3908 ( 2458 PWs) bands (ev): -10.5700 -10.5700 -10.5638 -10.5638 -8.0329 -8.0329 -8.0105 -8.0105 -7.9901 -7.9901 -3.0098 -3.0098 -0.8078 -0.8078 4.7378 4.7378 4.9837 4.9837 6.9855 6.9855 8.5596 8.5596 10.7143 10.7143 11.3334 11.3334 14.4603 14.4603 k = 0.5000 0.1650 0.3791 ( 2460 PWs) bands (ev): -10.5700 -10.5700 -10.5637 -10.5637 -8.0323 -8.0323 -8.0102 -8.0102 -7.9903 -7.9903 -3.0279 -3.0279 -0.8334 -0.8334 4.8509 4.8509 5.1114 5.1114 6.9831 6.9831 8.5255 8.5255 10.5360 10.5360 11.1640 11.1640 14.5457 14.5457 k = 0.5000 0.1732 0.3674 ( 2458 PWs) bands (ev): -10.5700 -10.5700 -10.5636 -10.5636 -8.0317 -8.0317 -8.0098 -8.0098 -7.9905 -7.9905 -3.0455 -3.0455 -0.8579 -0.8579 4.9670 4.9670 5.2416 5.2416 6.9824 6.9824 8.4901 8.4901 10.3584 10.3584 10.9916 10.9916 14.6363 14.6363 k = 0.5000 0.1815 0.3558 ( 2470 PWs) bands (ev): -10.5700 -10.5700 -10.5635 -10.5635 -8.0313 -8.0313 -8.0094 -8.0094 -7.9907 -7.9907 -3.0625 -3.0625 -0.8813 -0.8813 5.0853 5.0853 5.3738 5.3738 6.9840 6.9840 8.4530 8.4530 10.1827 10.1827 10.8177 10.8177 14.7315 14.7315 k = 0.5000 0.1897 0.3441 ( 2466 PWs) bands (ev): -10.5701 -10.5701 -10.5634 -10.5634 -8.0309 -8.0309 -8.0089 -8.0089 -7.9909 -7.9909 -3.0786 -3.0786 -0.9033 -0.9033 5.2053 5.2053 5.5072 5.5072 6.9883 6.9883 8.4138 8.4138 10.0100 10.0100 10.6436 10.6436 14.8309 14.8309 k = 0.5000 0.1979 0.3324 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5632 -10.5632 -8.0305 -8.0305 -8.0084 -8.0084 -7.9911 -7.9911 -3.0939 -3.0939 -0.9239 -0.9239 5.3261 5.3261 5.6412 5.6412 6.9961 6.9961 8.3715 8.3715 9.8419 9.8419 10.4704 10.4704 14.9339 14.9339 k = 0.5000 0.2062 0.3208 ( 2466 PWs) bands (ev): -10.5701 -10.5701 -10.5631 -10.5631 -8.0303 -8.0303 -8.0079 -8.0079 -7.9913 -7.9913 -3.1082 -3.1082 -0.9431 -0.9431 5.4464 5.4464 5.7751 5.7751 7.0081 7.0081 8.3252 8.3252 9.6798 9.6798 10.2997 10.2997 15.0397 15.0397 k = 0.5000 0.2144 0.3091 ( 2464 PWs) bands (ev): -10.5702 -10.5702 -10.5630 -10.5630 -8.0301 -8.0301 -8.0074 -8.0074 -7.9914 -7.9914 -3.1214 -3.1214 -0.9606 -0.9606 5.5649 5.5649 5.9078 5.9078 7.0254 7.0254 8.2735 8.2735 9.5256 9.5256 10.1332 10.1332 15.1477 15.1477 k = 0.5000 0.2227 0.2974 ( 2466 PWs) bands (ev): -10.5702 -10.5702 -10.5629 -10.5629 -8.0299 -8.0299 -8.0069 -8.0069 -7.9916 -7.9916 -3.1335 -3.1335 -0.9764 -0.9764 5.6796 5.6796 6.0386 6.0386 7.0490 7.0490 8.2150 8.2150 9.3812 9.3812 9.9725 9.9725 15.2569 15.2569 k = 0.5000 0.2309 0.2858 ( 2462 PWs) bands (ev): -10.5702 -10.5702 -10.5628 -10.5628 -8.0298 -8.0298 -8.0065 -8.0065 -7.9917 -7.9917 -3.1443 -3.1443 -0.9906 -0.9906 5.7881 5.7881 6.1666 6.1666 7.0799 7.0799 8.1483 8.1483 9.2484 9.2484 9.8202 9.8202 15.3663 15.3663 k = 0.5000 0.2392 0.2741 ( 2466 PWs) bands (ev): -10.5703 -10.5703 -10.5627 -10.5627 -8.0297 -8.0297 -8.0060 -8.0060 -7.9918 -7.9918 -3.1538 -3.1538 -1.0029 -1.0029 5.8877 5.8877 6.2908 6.2908 7.1189 7.1189 8.0723 8.0723 9.1289 9.1289 9.6788 9.6788 15.4743 15.4743 k = 0.5000 0.2474 0.2624 ( 2476 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0296 -8.0296 -8.0057 -8.0057 -7.9919 -7.9919 -3.1619 -3.1619 -1.0135 -1.0135 5.9754 5.9754 6.4100 6.4100 7.1662 7.1662 7.9871 7.9871 9.0237 9.0237 9.5517 9.5517 15.5791 15.5791 k = 0.5000 0.2557 0.2508 ( 2476 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0296 -8.0296 -8.0053 -8.0053 -7.9920 -7.9920 -3.1686 -3.1686 -1.0221 -1.0221 6.0488 6.0488 6.5224 6.5224 7.2208 7.2208 7.8943 7.8943 8.9333 8.9333 9.4425 9.4425 15.6778 15.6778 k = 0.5000 0.2639 0.2391 ( 2474 PWs) bands (ev): -10.5703 -10.5703 -10.5625 -10.5625 -8.0296 -8.0296 -8.0051 -8.0051 -7.9920 -7.9920 -3.1739 -3.1739 -1.0289 -1.0289 6.1062 6.1062 6.6242 6.6242 7.2811 7.2811 7.7968 7.7968 8.8585 8.8585 9.3546 9.3546 15.7663 15.7663 k = 0.5000 0.2722 0.2275 ( 2478 PWs) bands (ev): -10.5704 -10.5704 -10.5625 -10.5625 -8.0296 -8.0296 -8.0049 -8.0049 -7.9921 -7.9921 -3.1777 -3.1777 -1.0338 -1.0338 6.1469 6.1469 6.7089 6.7089 7.3445 7.3445 7.7001 7.7001 8.8012 8.8012 9.2905 9.2905 15.8388 15.8388 k = 0.5000 0.2804 0.2158 ( 2484 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0048 -8.0048 -7.9921 -7.9921 -3.1800 -3.1800 -1.0367 -1.0367 6.1711 6.1711 6.7668 6.7668 7.4076 7.4076 7.6127 7.6127 8.7645 8.7645 9.2518 9.2518 15.8876 15.8876 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0047 -8.0047 -7.9921 -7.9921 -3.1807 -3.1807 -1.0377 -1.0377 6.1791 6.1791 6.7877 6.7877 7.4462 7.4462 7.5651 7.5651 8.7518 8.7518 9.2389 9.2389 15.9051 15.9051 k = 0.5000 0.2887 0.2041 ( 2488 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0047 -8.0047 -7.9921 -7.9921 -3.1807 -3.1807 -1.0377 -1.0377 6.1791 6.1791 6.7877 6.7877 7.4462 7.4462 7.5651 7.5651 8.7518 8.7518 9.2389 9.2389 15.9051 15.9051 k = 0.4958 0.2863 0.2177 ( 2484 PWs) bands (ev): -10.5704 -10.5704 -10.5624 -10.5624 -8.0296 -8.0296 -8.0048 -8.0048 -7.9921 -7.9921 -3.1799 -3.1799 -1.0367 -1.0367 6.1709 6.1709 6.7664 6.7664 7.4070 7.4070 7.6136 7.6136 8.7648 8.7648 9.2521 9.2521 15.8873 15.8873 k = 0.4917 0.2839 0.2313 ( 2480 PWs) bands (ev): -10.5704 -10.5704 -10.5625 -10.5625 -8.0296 -8.0296 -8.0049 -8.0049 -7.9921 -7.9921 -3.1776 -3.1776 -1.0337 -1.0337 6.1462 6.1462 6.7075 6.7075 7.3427 7.3427 7.7025 7.7025 8.8021 8.8021 9.2916 9.2916 15.8375 15.8375 k = 0.4875 0.2815 0.2449 ( 2480 PWs) bands (ev): -10.5703 -10.5703 -10.5625 -10.5625 -8.0296 -8.0296 -8.0051 -8.0051 -7.9920 -7.9920 -3.1737 -3.1737 -1.0287 -1.0287 6.1042 6.1042 6.6230 6.6230 7.2757 7.2757 7.8027 7.8027 8.8596 8.8596 9.3573 9.3573 15.7632 15.7632 k = 0.4833 0.2791 0.2586 ( 2478 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0296 -8.0296 -8.0053 -8.0053 -7.9920 -7.9920 -3.1684 -3.1684 -1.0218 -1.0218 6.0439 6.0439 6.5253 6.5253 7.2066 7.2066 7.9077 7.9077 8.9322 8.9322 9.4483 9.4483 15.6718 15.6718 k = 0.4792 0.2766 0.2722 ( 2474 PWs) bands (ev): -10.5703 -10.5703 -10.5626 -10.5626 -8.0297 -8.0297 -8.0057 -8.0057 -7.9919 -7.9919 -3.1615 -3.1615 -1.0130 -1.0130 5.9640 5.9640 6.4248 6.4248 7.1351 7.1351 8.0150 8.0150 9.0155 9.0155 9.5628 9.5628 15.5683 15.5683 k = 0.4750 0.2742 0.2858 ( 2470 PWs) bands (ev): -10.5703 -10.5703 -10.5627 -10.5627 -8.0297 -8.0297 -8.0061 -8.0061 -7.9918 -7.9918 -3.1532 -3.1532 -1.0022 -1.0022 5.8647 5.8647 6.3282 6.3282 7.0612 7.0612 8.1235 8.1235 9.1061 9.1061 9.6981 9.6981 15.4560 15.4560 k = 0.4708 0.2718 0.2994 ( 2471 PWs) bands (ev): -10.5702 -10.5702 -10.5628 -10.5628 -8.0298 -8.0298 -8.0065 -8.0065 -7.9917 -7.9917 -3.1435 -3.1435 -0.9896 -0.9896 5.7480 5.7480 6.2381 6.2381 6.9856 6.9856 8.2325 8.2325 9.2022 9.2022 9.8508 9.8508 15.3370 15.3370 k = 0.4667 0.2694 0.3130 ( 2471 PWs) bands (ev): -10.5702 -10.5702 -10.5629 -10.5629 -8.0299 -8.0299 -8.0070 -8.0070 -7.9916 -7.9916 -3.1325 -3.1325 -0.9752 -0.9752 5.6179 5.6179 6.1543 6.1543 6.9090 6.9090 8.3421 8.3421 9.3027 9.3027 10.0175 10.0175 15.2128 15.2128 k = 0.4625 0.2670 0.3266 ( 2468 PWs) bands (ev): -10.5702 -10.5702 -10.5630 -10.5630 -8.0301 -8.0301 -8.0075 -8.0075 -7.9914 -7.9914 -3.1202 -3.1202 -0.9590 -0.9590 5.4786 5.4786 6.0753 6.0753 6.8319 6.8319 8.4519 8.4519 9.4070 9.4070 10.1950 10.1950 15.0848 15.0848 k = 0.4583 0.2646 0.3402 ( 2458 PWs) bands (ev): -10.5701 -10.5701 -10.5631 -10.5631 -8.0303 -8.0303 -8.0080 -8.0080 -7.9912 -7.9912 -3.1068 -3.1068 -0.9411 -0.9411 5.3340 5.3340 5.9996 5.9996 6.7548 6.7548 8.5621 8.5621 9.5145 9.5145 10.3807 10.3807 14.9541 14.9541 k = 0.4542 0.2622 0.3538 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5632 -10.5632 -8.0306 -8.0306 -8.0085 -8.0085 -7.9911 -7.9911 -3.0923 -3.0923 -0.9216 -0.9216 5.1867 5.1867 5.9263 5.9263 6.6782 6.6782 8.6726 8.6726 9.6249 9.6249 10.5721 10.5721 14.8214 14.8214 k = 0.4500 0.2598 0.3674 ( 2464 PWs) bands (ev): -10.5701 -10.5701 -10.5634 -10.5634 -8.0309 -8.0309 -8.0090 -8.0090 -7.9909 -7.9909 -3.0768 -3.0768 -0.9006 -0.9006 5.0389 5.0389 5.8547 5.8547 6.6024 6.6024 8.7831 8.7831 9.7376 9.7376 10.7674 10.7674 14.6878 14.6878 k = 0.4458 0.2574 0.3810 ( 2463 PWs) bands (ev): -10.5700 -10.5700 -10.5635 -10.5635 -8.0313 -8.0313 -8.0095 -8.0095 -7.9906 -7.9906 -3.0604 -3.0604 -0.8781 -0.8781 4.8920 4.8920 5.7845 5.7845 6.5277 6.5277 8.8937 8.8937 9.8522 9.8522 10.9647 10.9647 14.5540 14.5540 k = 0.4417 0.2550 0.3946 ( 2463 PWs) bands (ev): -10.5700 -10.5700 -10.5636 -10.5636 -8.0318 -8.0318 -8.0099 -8.0099 -7.9904 -7.9904 -3.0433 -3.0433 -0.8542 -0.8542 4.7473 4.7473 5.7158 5.7158 6.4544 6.4544 9.0039 9.0039 9.9683 9.9683 11.1625 11.1625 14.4207 14.4207 k = 0.4375 0.2526 0.4082 ( 2466 PWs) bands (ev): -10.5700 -10.5700 -10.5637 -10.5637 -8.0324 -8.0324 -8.0103 -8.0103 -7.9901 -7.9901 -3.0257 -3.0257 -0.8292 -0.8292 4.6057 4.6057 5.6485 5.6485 6.3825 6.3825 9.1138 9.1138 10.0852 10.0852 11.3591 11.3591 14.2886 14.2886 k = 0.4333 0.2502 0.4219 ( 2468 PWs) bands (ev): -10.5700 -10.5700 -10.5638 -10.5638 -8.0331 -8.0331 -8.0107 -8.0107 -7.9899 -7.9899 -3.0075 -3.0075 -0.8030 -0.8030 4.4680 4.4680 5.5826 5.5826 6.3124 6.3124 9.2229 9.2229 10.2026 10.2026 11.5530 11.5530 14.1583 14.1583 k = 0.4292 0.2478 0.4355 ( 2464 PWs) bands (ev): -10.5700 -10.5700 -10.5639 -10.5639 -8.0338 -8.0338 -8.0110 -8.0110 -7.9896 -7.9896 -2.9891 -2.9891 -0.7758 -0.7758 4.3349 4.3349 5.5182 5.5182 6.2440 6.2440 9.3310 9.3310 10.3199 10.3199 11.7427 11.7427 14.0305 14.0305 k = 0.4250 0.2454 0.4491 ( 2466 PWs) bands (ev): -10.5700 -10.5700 -10.5640 -10.5640 -8.0346 -8.0346 -8.0112 -8.0112 -7.9892 -7.9892 -2.9706 -2.9706 -0.7478 -0.7478 4.2069 4.2069 5.4554 5.4554 6.1776 6.1776 9.4379 9.4379 10.4366 10.4366 11.9266 11.9266 13.9058 13.9058 k = 0.4208 0.2430 0.4627 ( 2466 PWs) bands (ev): -10.5701 -10.5701 -10.5641 -10.5641 -8.0354 -8.0354 -8.0114 -8.0114 -7.9889 -7.9889 -2.9521 -2.9521 -0.7192 -0.7192 4.0847 4.0847 5.3944 5.3944 6.1132 6.1132 9.5432 9.5432 10.5521 10.5521 12.1029 12.1029 13.7849 13.7849 k = 0.4167 0.2406 0.4763 ( 2474 PWs) bands (ev): -10.5701 -10.5701 -10.5642 -10.5642 -8.0363 -8.0363 -8.0115 -8.0115 -7.9886 -7.9886 -2.9340 -2.9340 -0.6900 -0.6900 3.9688 3.9688 5.3352 5.3352 6.0509 6.0509 9.6466 9.6466 10.6657 10.6657 12.2698 12.2698 13.6687 13.6687 k = 0.4125 0.2382 0.4899 ( 2466 PWs) bands (ev): -10.5702 -10.5702 -10.5642 -10.5642 -8.0373 -8.0373 -8.0116 -8.0116 -7.9882 -7.9882 -2.9164 -2.9164 -0.6604 -0.6604 3.8596 3.8596 5.2778 5.2778 5.9908 5.9908 9.7479 9.7479 10.7769 10.7769 12.4250 12.4250 13.5585 13.5585 k = 0.4083 0.2358 0.5035 ( 2465 PWs) bands (ev): -10.5703 -10.5703 -10.5642 -10.5642 -8.0382 -8.0382 -8.0117 -8.0117 -7.9879 -7.9879 -2.8995 -2.8995 -0.6306 -0.6306 3.7577 3.7577 5.2225 5.2225 5.9329 5.9329 9.8467 9.8467 10.8851 10.8851 12.5655 12.5655 13.4564 13.4564 k = 0.4042 0.2333 0.5171 ( 2465 PWs) bands (ev): -10.5703 -10.5703 -10.5643 -10.5643 -8.0392 -8.0392 -8.0117 -8.0117 -7.9875 -7.9875 -2.8835 -2.8835 -0.6007 -0.6007 3.6635 3.6635 5.1691 5.1691 5.8773 5.8773 9.9427 9.9427 10.9894 10.9894 12.6869 12.6869 13.3665 13.3665 k = 0.4000 0.2309 0.5307 ( 2469 PWs) bands (ev): -10.5704 -10.5704 -10.5643 -10.5643 -8.0401 -8.0401 -8.0117 -8.0117 -7.9871 -7.9871 -2.8688 -2.8688 -0.5710 -0.5710 3.5775 3.5775 5.1178 5.1178 5.8240 5.8240 10.0356 10.0356 11.0891 11.0891 12.7807 12.7807 13.2967 13.2967 k = 0.3958 0.2285 0.5443 ( 2468 PWs) bands (ev): -10.5705 -10.5705 -10.5643 -10.5643 -8.0411 -8.0411 -8.0117 -8.0117 -7.9868 -7.9868 -2.8556 -2.8556 -0.5414 -0.5414 3.5000 3.5000 5.0687 5.0687 5.7732 5.7732 10.1252 10.1252 11.1835 11.1835 12.8329 12.8329 13.2610 13.2610 k = 0.3917 0.2261 0.5579 ( 2468 PWs) bands (ev): -10.5707 -10.5707 -10.5643 -10.5643 -8.0420 -8.0420 -8.0117 -8.0117 -7.9864 -7.9864 -2.8442 -2.8442 -0.5122 -0.5122 3.4316 3.4316 5.0218 5.0218 5.7247 5.7247 10.2112 10.2112 11.2717 11.2717 12.8342 12.8342 13.2691 13.2691 k = 0.3875 0.2237 0.5715 ( 2468 PWs) bands (ev): -10.5708 -10.5708 -10.5642 -10.5642 -8.0429 -8.0429 -8.0116 -8.0116 -7.9861 -7.9861 -2.8348 -2.8348 -0.4833 -0.4833 3.3725 3.3725 4.9771 4.9771 5.6788 5.6788 10.2933 10.2933 11.3528 11.3528 12.7975 12.7975 13.3084 13.3084 k = 0.3833 0.2213 0.5852 ( 2466 PWs) bands (ev): -10.5709 -10.5709 -10.5642 -10.5642 -8.0437 -8.0437 -8.0116 -8.0116 -7.9857 -7.9857 -2.8277 -2.8277 -0.4548 -0.4548 3.3230 3.3230 4.9347 4.9347 5.6353 5.6353 10.3714 10.3714 11.4257 11.4257 12.7442 12.7442 13.3580 13.3580 k = 0.3792 0.2189 0.5988 ( 2462 PWs) bands (ev): -10.5710 -10.5710 -10.5642 -10.5642 -8.0444 -8.0444 -8.0115 -8.0115 -7.9854 -7.9854 -2.8231 -2.8231 -0.4268 -0.4268 3.2834 3.2834 4.8945 4.8945 5.5943 5.5943 10.4453 10.4453 11.4896 11.4896 12.6876 12.6876 13.4057 13.4057 k = 0.3750 0.2165 0.6124 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.6250-0.0722 0.4082 ( 2440 PWs) bands (ev): -10.5711 -10.5711 -10.5641 -10.5641 -8.0451 -8.0451 -8.0115 -8.0115 -7.9851 -7.9851 -2.8214 -2.8214 -0.3992 -0.3992 3.2538 3.2538 4.8567 4.8567 5.5559 5.5559 10.5148 10.5148 11.5433 11.5433 12.6342 12.6342 13.4454 13.4454 k = 0.6181-0.0842 0.4082 ( 2450 PWs) bands (ev): -10.5713 -10.5713 -10.5641 -10.5641 -8.0462 -8.0462 -8.0114 -8.0114 -7.9846 -7.9846 -2.8219 -2.8219 -0.3521 -0.3521 3.2140 3.2140 4.7968 4.7968 5.4951 5.4951 10.6256 10.6256 11.6114 11.6114 12.5644 12.5644 13.5052 13.5052 k = 0.6111-0.0962 0.4082 ( 2450 PWs) bands (ev): -10.5714 -10.5714 -10.5640 -10.5640 -8.0473 -8.0473 -8.0113 -8.0113 -7.9841 -7.9841 -2.8242 -2.8242 -0.3027 -0.3027 3.1762 3.1762 4.7391 4.7391 5.4369 5.4369 10.7327 10.7327 11.6491 11.6491 12.5313 12.5313 13.5669 13.5669 k = 0.6042-0.1083 0.4082 ( 2458 PWs) bands (ev): -10.5716 -10.5716 -10.5640 -10.5640 -8.0483 -8.0483 -8.0112 -8.0112 -7.9836 -7.9836 -2.8279 -2.8279 -0.2516 -0.2516 3.1405 3.1405 4.6836 4.6836 5.3812 5.3812 10.8344 10.8344 11.6527 11.6527 12.5410 12.5410 13.6287 13.6287 k = 0.5972-0.1203 0.4082 ( 2464 PWs) bands (ev): -10.5718 -10.5718 -10.5639 -10.5639 -8.0493 -8.0493 -8.0112 -8.0112 -7.9832 -7.9832 -2.8328 -2.8328 -0.1996 -0.1996 3.1069 3.1069 4.6306 4.6306 5.3283 5.3283 10.9277 10.9277 11.6293 11.6293 12.5895 12.5895 13.6896 13.6896 k = 0.5903-0.1323 0.4082 ( 2464 PWs) bands (ev): -10.5720 -10.5720 -10.5638 -10.5638 -8.0503 -8.0503 -8.0111 -8.0111 -7.9827 -7.9827 -2.8384 -2.8384 -0.1472 -0.1472 3.0755 3.0755 4.5800 4.5800 5.2783 5.2783 11.0073 11.0073 11.5946 11.5946 12.6657 12.6657 13.7488 13.7488 k = 0.5833-0.1443 0.4082 ( 2464 PWs) bands (ev): -10.5721 -10.5721 -10.5638 -10.5638 -8.0512 -8.0512 -8.0111 -8.0111 -7.9822 -7.9822 -2.8447 -2.8447 -0.0952 -0.0952 3.0463 3.0463 4.5321 4.5321 5.2312 5.2312 11.0649 11.0649 11.5671 11.5671 12.7588 12.7588 13.8058 13.8058 k = 0.5764-0.1564 0.4082 ( 2456 PWs) bands (ev): -10.5723 -10.5723 -10.5637 -10.5637 -8.0521 -8.0521 -8.0110 -8.0110 -7.9818 -7.9818 -2.8512 -2.8512 -0.0443 -0.0443 3.0194 3.0194 4.4869 4.4869 5.1874 5.1874 11.0905 11.0905 11.5632 11.5632 12.8609 12.8609 13.8601 13.8601 k = 0.5694-0.1684 0.4082 ( 2456 PWs) bands (ev): -10.5724 -10.5724 -10.5636 -10.5636 -8.0529 -8.0529 -8.0110 -8.0110 -7.9814 -7.9814 -2.8578 -2.8578 0.0050 0.0050 2.9947 2.9947 4.4447 4.4447 5.1468 5.1468 11.0820 11.0820 11.5893 11.5893 12.9669 12.9669 13.9113 13.9113 k = 0.5625-0.1804 0.4082 ( 2464 PWs) bands (ev): -10.5726 -10.5726 -10.5636 -10.5636 -8.0536 -8.0536 -8.0110 -8.0110 -7.9810 -7.9810 -2.8643 -2.8643 0.0519 0.0519 2.9723 2.9723 4.4055 4.4055 5.1097 5.1097 11.0493 11.0493 11.6374 11.6374 13.0730 13.0730 13.9590 13.9590 k = 0.5556-0.1925 0.4082 ( 2468 PWs) bands (ev): -10.5727 -10.5727 -10.5635 -10.5635 -8.0543 -8.0543 -8.0109 -8.0109 -7.9807 -7.9807 -2.8706 -2.8706 0.0959 0.0959 2.9521 2.9521 4.3696 4.3696 5.0761 5.0761 11.0049 11.0049 11.6959 11.6959 13.1763 13.1763 14.0028 14.0028 k = 0.5486-0.2045 0.4082 ( 2468 PWs) bands (ev): -10.5728 -10.5728 -10.5635 -10.5635 -8.0549 -8.0549 -8.0109 -8.0109 -7.9803 -7.9803 -2.8764 -2.8764 0.1364 0.1364 2.9343 2.9343 4.3372 4.3372 5.0462 5.0462 10.9574 10.9574 11.7569 11.7569 13.2746 13.2746 14.0425 14.0425 k = 0.5417-0.2165 0.4082 ( 2472 PWs) bands (ev): -10.5729 -10.5729 -10.5635 -10.5635 -8.0555 -8.0555 -8.0109 -8.0109 -7.9800 -7.9800 -2.8817 -2.8817 0.1727 0.1727 2.9189 2.9189 4.3086 4.3086 5.0200 5.0200 10.9118 10.9118 11.8152 11.8152 13.3655 13.3655 14.0777 14.0777 k = 0.5347-0.2285 0.4082 ( 2472 PWs) bands (ev): -10.5730 -10.5730 -10.5634 -10.5634 -8.0559 -8.0559 -8.0109 -8.0109 -7.9798 -7.9798 -2.8863 -2.8863 0.2045 0.2045 2.9058 2.9058 4.2838 4.2838 4.9977 4.9977 10.8706 10.8706 11.8681 11.8681 13.4471 13.4471 14.1081 14.1081 k = 0.5278-0.2406 0.4082 ( 2468 PWs) bands (ev): -10.5731 -10.5731 -10.5634 -10.5634 -8.0563 -8.0563 -8.0109 -8.0109 -7.9796 -7.9796 -2.8903 -2.8903 0.2311 0.2311 2.8950 2.8950 4.2632 4.2632 4.9794 4.9794 10.8355 10.8355 11.9136 11.9136 13.5173 13.5173 14.1334 14.1334 k = 0.5208-0.2526 0.4082 ( 2466 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0566 -8.0566 -8.0109 -8.0109 -7.9794 -7.9794 -2.8934 -2.8934 0.2523 0.2523 2.8867 2.8867 4.2470 4.2470 4.9650 4.9650 10.8074 10.8074 11.9502 11.9502 13.5742 13.5742 14.1534 14.1534 k = 0.5139-0.2646 0.4082 ( 2464 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0568 -8.0568 -8.0109 -8.0109 -7.9793 -7.9793 -2.8956 -2.8956 0.2677 0.2677 2.8807 2.8807 4.2353 4.2353 4.9548 4.9548 10.7870 10.7870 11.9770 11.9770 13.6162 13.6162 14.1678 14.1678 k = 0.5069-0.2766 0.4082 ( 2462 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0569 -8.0569 -8.0109 -8.0109 -7.9792 -7.9792 -2.8970 -2.8970 0.2770 0.2770 2.8771 2.8771 4.2282 4.2282 4.9486 4.9486 10.7746 10.7746 11.9934 11.9934 13.6420 13.6420 14.1765 14.1765 k = 0.5000-0.2887 0.4082 ( 2466 PWs) bands (ev): -10.5732 -10.5732 -10.5634 -10.5634 -8.0570 -8.0570 -8.0109 -8.0109 -7.9792 -7.9792 -2.8975 -2.8975 0.2801 0.2801 2.8759 2.8759 4.2258 4.2258 4.9465 4.9465 10.7705 10.7705 11.9989 11.9989 13.6507 13.6507 14.1795 14.1795 Writing output data file TePb.save init_run : 0.18s CPU 0.28s WALL ( 1 calls) electrons : 53.87s CPU 54.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.86s CPU 54.91s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 328 calls) cegterg : 49.10s CPU 49.78s WALL ( 468 calls) Called by sum_band: Called by *egterg: h_psi : 29.25s CPU 30.06s WALL ( 7082 calls) s_psi : 0.95s CPU 0.95s WALL ( 7082 calls) g_psi : 0.03s CPU 0.07s WALL ( 6286 calls) cdiaghg : 18.72s CPU 18.76s WALL ( 6614 calls) cegterg:over : 1.28s CPU 1.28s WALL ( 6286 calls) cegterg:upda : 0.97s CPU 1.02s WALL ( 6286 calls) cegterg:last : 0.55s CPU 0.54s WALL ( 1100 calls) cdiaghg:chol : 0.94s CPU 0.97s WALL ( 6614 calls) cdiaghg:inve : 0.38s CPU 0.38s WALL ( 6614 calls) cdiaghg:para : 1.18s CPU 1.19s WALL ( 13228 calls) Called by h_psi: h_psi:vloc : 27.20s CPU 27.95s WALL ( 7082 calls) h_psi:vnl : 2.04s CPU 2.08s WALL ( 7082 calls) add_vuspsi : 1.16s CPU 1.18s WALL ( 7082 calls) General routines calbec : 0.84s CPU 0.88s WALL ( 7082 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.71s CPU 26.46s WALL ( 352648 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.12s WALL ( 656 calls) Parallel routines fft_scatter : 8.93s CPU 9.09s WALL ( 352671 calls) PWSCF : 1m 2.02s CPU 1m11.80s WALL This run was terminated on: 21: 6:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=