Program PWSCF v.5.1.1 starts on 28Aug2015 at 1:29:12 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./CdTe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 16 5 2610 292 49 Max 69 17 6 2614 310 53 Sum 3295 769 241 125373 14361 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.6615 a.u. unit-cell volume = 459.4768 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.661495 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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: /home/autes/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 Cd 12.00 112.41100 Cd( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030581 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030581 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030581 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030581 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030581 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030581 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030581 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030581 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030581 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030581 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030581 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030581 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030581 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030581 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030581 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030581 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030581 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030581 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030581 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030581 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030581 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030581 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030581 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030581 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030581 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030581 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030581 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030581 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030581 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030581 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030581 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030581 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030581 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030581 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030581 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030581 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030581 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030581 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030581 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030581 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030581 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030581 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030581 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030581 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030581 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030581 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030581 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030581 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030581 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030581 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030581 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030581 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030581 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030581 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030581 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030581 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030581 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030581 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030581 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030581 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030581 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030581 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030581 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030581 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030581 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030581 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030581 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030581 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030581 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030581 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030581 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030581 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030581 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030581 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030581 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030581 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030581 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030581 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030581 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030581 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030581 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030581 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030581 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030581 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030581 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030581 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030581 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030581 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030581 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030581 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030581 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030581 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030581 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030581 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030581 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030581 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030581 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030581 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030581 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030581 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030581 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030581 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030581 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030581 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030581 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030581 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030581 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030581 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030581 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030581 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030581 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030581 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030581 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030581 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030581 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030581 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030581 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030581 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030581 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030581 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030581 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030581 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030581 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030581 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030581 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030581 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030581 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030581 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030581 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030581 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030581 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030581 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030581 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030581 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030581 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030581 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030581 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030581 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030581 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0030581 k( 151) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0030581 k( 152) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0030581 k( 153) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0030581 k( 154) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0030581 k( 155) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0030581 k( 156) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0030581 k( 157) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0030581 k( 158) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0030581 k( 159) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0030581 k( 160) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0030581 k( 161) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0030581 k( 162) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0030581 k( 163) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0030581 k( 164) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0030581 k( 165) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0030581 k( 166) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0030581 k( 167) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0030581 k( 168) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0030581 k( 169) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0030581 k( 170) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0030581 k( 171) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0030581 k( 172) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0030581 k( 173) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0030581 k( 174) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0030581 k( 175) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0030581 k( 176) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0030581 k( 177) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0030581 k( 178) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0030581 k( 179) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0030581 k( 180) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0030581 k( 181) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0030581 k( 182) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0030581 k( 183) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0030581 k( 184) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0030581 k( 185) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0030581 k( 186) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0030581 k( 187) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0030581 k( 188) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0030581 k( 189) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0030581 k( 190) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0030581 k( 191) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 193) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030581 k( 194) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030581 k( 195) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030581 k( 196) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030581 k( 197) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030581 k( 198) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030581 k( 199) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030581 k( 200) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030581 k( 201) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030581 k( 202) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030581 k( 203) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030581 k( 204) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030581 k( 205) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030581 k( 206) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030581 k( 207) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030581 k( 208) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030581 k( 209) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030581 k( 210) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030581 k( 211) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030581 k( 212) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030581 k( 213) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030581 k( 214) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030581 k( 215) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030581 k( 216) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030581 k( 217) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030581 k( 218) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030581 k( 219) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030581 k( 220) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030581 k( 221) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030581 k( 222) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 224) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030581 k( 225) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030581 k( 226) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030581 k( 227) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030581 k( 228) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030581 k( 229) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030581 k( 230) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030581 k( 231) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030581 k( 232) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030581 k( 233) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030581 k( 234) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030581 k( 235) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030581 k( 236) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030581 k( 237) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030581 k( 238) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030581 k( 239) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030581 k( 240) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030581 k( 241) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 243) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030581 k( 244) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030581 k( 245) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030581 k( 246) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030581 k( 247) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030581 k( 248) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030581 k( 249) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030581 k( 250) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030581 k( 251) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030581 k( 252) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030581 k( 253) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030581 k( 254) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030581 k( 255) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030581 k( 256) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030581 k( 257) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030581 k( 258) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030581 k( 259) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030581 k( 260) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030581 k( 261) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030581 k( 262) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030581 k( 263) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030581 k( 264) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030581 k( 265) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030581 k( 266) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030581 k( 267) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030581 k( 268) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030581 k( 269) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030581 k( 270) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030581 k( 271) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030581 k( 272) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030581 k( 273) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030581 k( 274) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030581 k( 275) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030581 k( 276) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030581 k( 277) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 279) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030581 k( 280) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030581 k( 281) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030581 k( 282) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030581 k( 283) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030581 k( 284) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030581 k( 285) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030581 k( 286) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030581 k( 287) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030581 k( 288) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030581 k( 289) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030581 k( 290) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030581 k( 291) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030581 k( 292) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030581 k( 293) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030581 k( 294) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030581 k( 295) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030581 k( 296) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030581 k( 297) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030581 k( 298) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030581 k( 299) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030581 k( 300) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030581 k( 301) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030581 k( 302) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030581 k( 303) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030581 k( 304) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030581 k( 305) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030581 k( 306) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030581 k( 307) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030581 k( 308) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 309) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 310) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030581 k( 311) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030581 k( 312) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030581 k( 313) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030581 k( 314) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030581 k( 315) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030581 k( 316) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030581 k( 317) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030581 k( 318) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030581 k( 319) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030581 k( 320) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030581 k( 321) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030581 k( 322) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030581 k( 323) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030581 k( 324) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030581 k( 325) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030581 k( 326) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030581 k( 327) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 0.0000000 0.0102041), wk = 0.0030581 k( 3) = ( 0.0204082 0.0000000 0.0204082), wk = 0.0030581 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030581 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030581 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030581 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030581 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030581 k( 9) = ( 0.0816327 -0.0000000 0.0816327), wk = 0.0030581 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030581 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030581 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030581 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030581 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030581 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030581 k( 16) = ( 0.1530612 0.0000000 0.1530612), wk = 0.0030581 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030581 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030581 k( 19) = ( 0.1836735 -0.0000000 0.1836735), wk = 0.0030581 k( 20) = ( 0.1938776 0.0000000 0.1938776), wk = 0.0030581 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030581 k( 22) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0030581 k( 23) = ( 0.2244898 -0.0000000 0.2244898), wk = 0.0030581 k( 24) = ( 0.2346939 0.0000000 0.2346939), wk = 0.0030581 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030581 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030581 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030581 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030581 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030581 k( 30) = ( 0.2959184 0.0000000 0.2959184), wk = 0.0030581 k( 31) = ( 0.3061224 0.0000000 0.3061225), wk = 0.0030581 k( 32) = ( 0.3163265 0.0000000 0.3163265), wk = 0.0030581 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030581 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030581 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030581 k( 36) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0030581 k( 37) = ( 0.3673469 -0.0000000 0.3673469), wk = 0.0030581 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030581 k( 39) = ( 0.3877551 0.0000000 0.3877551), wk = 0.0030581 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030581 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030581 k( 42) = ( 0.4183674 0.0000000 0.4183674), wk = 0.0030581 k( 43) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0030581 k( 44) = ( 0.4387755 -0.0000000 0.4387755), wk = 0.0030581 k( 45) = ( 0.4489796 0.0000000 0.4489796), wk = 0.0030581 k( 46) = ( 0.4591837 -0.0000000 0.4591837), wk = 0.0030581 k( 47) = ( 0.4693878 0.0000000 0.4693878), wk = 0.0030581 k( 48) = ( 0.4795918 0.0000000 0.4795918), wk = 0.0030581 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030581 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030581 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030581 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030581 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030581 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030581 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030581 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030581 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030581 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030581 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030581 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030581 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030581 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030581 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030581 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030581 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030581 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030581 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030581 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030581 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030581 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030581 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030581 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030581 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030581 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030581 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030581 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030581 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030581 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030581 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030581 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030581 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030581 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030581 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030581 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030581 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030581 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030581 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030581 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030581 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030581 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030581 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030581 k( 98) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0030581 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030581 k( 100) = ( 0.3461538 0.3461539 0.6923077), wk = 0.0030581 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030581 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030581 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030581 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030581 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030581 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030581 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030581 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030581 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030581 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030581 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030581 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030581 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030581 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030581 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030581 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030581 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030581 k( 118) = ( 0.2163461 0.2163462 0.4326923), wk = 0.0030581 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030581 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030581 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030581 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030581 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030581 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030581 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030581 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030581 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030581 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030581 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030581 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030581 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030581 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030581 k( 133) = ( 0.1081731 0.1081731 0.2163462), wk = 0.0030581 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030581 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030581 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030581 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030581 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030581 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030581 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030581 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030581 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030581 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030581 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030581 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030581 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030581 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0030581 k( 151) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0030581 k( 152) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0030581 k( 153) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0030581 k( 154) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0030581 k( 155) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0030581 k( 156) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0030581 k( 157) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0030581 k( 158) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0030581 k( 159) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0030581 k( 160) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0030581 k( 161) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0030581 k( 162) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0030581 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030581 k( 164) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0030581 k( 165) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0030581 k( 166) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0030581 k( 167) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0030581 k( 168) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0030581 k( 169) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0030581 k( 170) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 171) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0030581 k( 172) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0030581 k( 173) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0030581 k( 174) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0030581 k( 175) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0030581 k( 176) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0030581 k( 177) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 178) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0030581 k( 179) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0030581 k( 180) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0030581 k( 181) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0030581 k( 182) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0030581 k( 183) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0030581 k( 184) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0030581 k( 185) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0030581 k( 186) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0030581 k( 187) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0030581 k( 188) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0030581 k( 189) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0030581 k( 190) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0030581 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030581 k( 194) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030581 k( 195) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030581 k( 196) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030581 k( 197) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030581 k( 198) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030581 k( 199) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030581 k( 200) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030581 k( 201) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030581 k( 202) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030581 k( 203) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030581 k( 204) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030581 k( 205) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030581 k( 206) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030581 k( 207) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030581 k( 208) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030581 k( 209) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030581 k( 210) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030581 k( 211) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030581 k( 212) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030581 k( 213) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030581 k( 214) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030581 k( 215) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030581 k( 216) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030581 k( 217) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030581 k( 218) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030581 k( 219) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030581 k( 220) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030581 k( 221) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030581 k( 222) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 224) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030581 k( 225) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030581 k( 226) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030581 k( 227) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030581 k( 228) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030581 k( 229) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030581 k( 230) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030581 k( 231) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030581 k( 232) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030581 k( 233) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030581 k( 234) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030581 k( 235) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030581 k( 236) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030581 k( 237) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030581 k( 238) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030581 k( 239) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030581 k( 240) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030581 k( 241) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 243) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030581 k( 244) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030581 k( 245) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030581 k( 246) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030581 k( 247) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030581 k( 248) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030581 k( 249) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030581 k( 250) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030581 k( 251) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030581 k( 252) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030581 k( 253) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030581 k( 254) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030581 k( 255) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030581 k( 256) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030581 k( 257) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030581 k( 258) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030581 k( 259) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030581 k( 260) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030581 k( 261) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030581 k( 262) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030581 k( 263) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030581 k( 264) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030581 k( 265) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030581 k( 266) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030581 k( 267) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030581 k( 268) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030581 k( 269) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030581 k( 270) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030581 k( 271) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030581 k( 272) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030581 k( 273) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030581 k( 274) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030581 k( 275) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030581 k( 276) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030581 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030581 k( 280) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030581 k( 281) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030581 k( 282) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030581 k( 283) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030581 k( 284) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030581 k( 285) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030581 k( 286) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030581 k( 287) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030581 k( 288) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030581 k( 289) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030581 k( 290) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030581 k( 291) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030581 k( 292) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030581 k( 293) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030581 k( 294) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030581 k( 295) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030581 k( 296) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030581 k( 297) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030581 k( 298) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030581 k( 299) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030581 k( 300) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030581 k( 301) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030581 k( 302) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030581 k( 303) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030581 k( 304) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030581 k( 305) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030581 k( 306) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030581 k( 307) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030581 k( 308) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 309) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 310) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030581 k( 311) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030581 k( 312) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030581 k( 313) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030581 k( 314) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030581 k( 315) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030581 k( 316) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030581 k( 317) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030581 k( 318) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030581 k( 319) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030581 k( 320) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030581 k( 321) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030581 k( 322) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030581 k( 323) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030581 k( 324) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030581 k( 325) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030581 k( 326) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030581 k( 327) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 Dense grid: 125373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 26) NL pseudopotentials 0.04 Mb ( 41, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 82, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./CdTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 42.5 secs Computing kpt #: 2 total cpu time spent up to now is 43.5 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 44.8 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 46.1 secs Computing kpt #: 5 total cpu time spent up to now is 47.3 secs Computing kpt #: 6 total cpu time spent up to now is 48.3 secs Computing kpt #: 7 total cpu time spent up to now is 49.3 secs Computing kpt #: 8 total cpu time spent up to now is 50.3 secs Computing kpt #: 9 total cpu time spent up to now is 51.3 secs Computing kpt #: 10 total cpu time spent up to now is 52.1 secs Computing kpt #: 11 total cpu time spent up to now is 52.8 secs Computing kpt #: 12 total cpu time spent up to now is 53.5 secs Computing kpt #: 13 total cpu time spent up to now is 54.1 secs Computing kpt #: 14 total cpu time spent up to now is 54.8 secs Computing kpt #: 15 total cpu time spent up to now is 55.3 secs Computing kpt #: 16 total cpu time spent up to now is 56.0 secs Computing kpt #: 17 total cpu time spent up to now is 56.6 secs Computing kpt #: 18 total cpu time spent up to now is 57.1 secs Computing kpt #: 19 total cpu time spent up to now is 57.8 secs Computing kpt #: 20 total cpu time spent up to now is 58.4 secs Computing kpt #: 21 total cpu time spent up to now is 58.9 secs Computing kpt #: 22 total cpu time spent up to now is 59.4 secs Computing kpt #: 23 total cpu time spent up to now is 59.9 secs Computing kpt #: 24 total cpu time spent up to now is 60.4 secs Computing kpt #: 25 total cpu time spent up to now is 60.9 secs Computing kpt #: 26 total cpu time spent up to now is 61.5 secs Computing kpt #: 27 total cpu time spent up to now is 62.1 secs Computing kpt #: 28 total cpu time spent up to now is 62.6 secs Computing kpt #: 29 total cpu time spent up to now is 63.1 secs Computing kpt #: 30 total cpu time spent up to now is 63.5 secs Computing kpt #: 31 total cpu time spent up to now is 64.5 secs Computing kpt #: 32 total cpu time spent up to now is 65.0 secs Computing kpt #: 33 total cpu time spent up to now is 65.5 secs Computing kpt #: 34 total cpu time spent up to now is 65.9 secs Computing kpt #: 35 total cpu time spent up to now is 66.4 secs Computing kpt #: 36 total cpu time spent up to now is 66.8 secs Computing kpt #: 37 total cpu time spent up to now is 67.2 secs Computing kpt #: 38 total cpu time spent up to now is 67.7 secs Computing kpt #: 39 total cpu time spent up to now is 68.1 secs Computing kpt #: 40 total cpu time spent up to now is 68.6 secs Computing kpt #: 41 total cpu time spent up to now is 69.2 secs Computing kpt #: 42 total cpu time spent up to now is 69.7 secs Computing kpt #: 43 total cpu time spent up to now is 70.1 secs Computing kpt #: 44 total cpu time spent up to now is 70.6 secs Computing kpt #: 45 total cpu time spent up to now is 71.4 secs Computing kpt #: 46 total cpu time spent up to now is 72.0 secs Computing kpt #: 47 total cpu time spent up to now is 72.7 secs Computing kpt #: 48 total cpu time spent up to now is 73.4 secs Computing kpt #: 49 total cpu time spent up to now is 73.9 secs Computing kpt #: 50 total cpu time spent up to now is 74.3 secs Computing kpt #: 51 total cpu time spent up to now is 74.8 secs Computing kpt #: 52 total cpu time spent up to now is 75.3 secs Computing kpt #: 53 total cpu time spent up to now is 75.9 secs Computing kpt #: 54 total cpu time spent up to now is 76.4 secs Computing kpt #: 55 total cpu time spent up to now is 77.0 secs Computing kpt #: 56 total cpu time spent up to now is 77.6 secs Computing kpt #: 57 total cpu time spent up to now is 78.1 secs Computing kpt #: 58 total cpu time spent up to now is 78.9 secs Computing kpt #: 59 total cpu time spent up to now is 79.5 secs Computing kpt #: 60 total cpu time spent up to now is 80.0 secs Computing kpt #: 61 total cpu time spent up to now is 80.6 secs Computing kpt #: 62 total cpu time spent up to now is 81.1 secs Computing kpt #: 63 total cpu time spent up to now is 81.7 secs Computing kpt #: 64 total cpu time spent up to now is 82.1 secs Computing kpt #: 65 total cpu time spent up to now is 82.5 secs Computing kpt #: 66 total cpu time spent up to now is 82.9 secs Computing kpt #: 67 total cpu time spent up to now is 83.3 secs Computing kpt #: 68 total cpu time spent up to now is 83.8 secs Computing kpt #: 69 total cpu time spent up to now is 84.3 secs Computing kpt #: 70 total cpu time spent up to now is 84.7 secs Computing kpt #: 71 total cpu time spent up to now is 85.1 secs Computing kpt #: 72 total cpu time spent up to now is 85.6 secs Computing kpt #: 73 total cpu time spent up to now is 86.0 secs Computing kpt #: 74 total cpu time spent up to now is 86.5 secs Computing kpt #: 75 total cpu time spent up to now is 87.1 secs Computing kpt #: 76 total cpu time spent up to now is 87.6 secs Computing kpt #: 77 total cpu time spent up to now is 88.2 secs Computing kpt #: 78 total cpu time spent up to now is 88.8 secs Computing kpt #: 79 total cpu time spent up to now is 89.4 secs Computing kpt #: 80 total cpu time spent up to now is 90.0 secs Computing kpt #: 81 total cpu time spent up to now is 90.4 secs Computing kpt #: 82 total cpu time spent up to now is 90.8 secs Computing kpt #: 83 total cpu time spent up to now is 91.2 secs Computing kpt #: 84 total cpu time spent up to now is 91.6 secs Computing kpt #: 85 total cpu time spent up to now is 92.0 secs Computing kpt #: 86 total cpu time spent up to now is 92.4 secs Computing kpt #: 87 total cpu time spent up to now is 92.8 secs Computing kpt #: 88 total cpu time spent up to now is 93.3 secs Computing kpt #: 89 total cpu time spent up to now is 94.1 secs Computing kpt #: 90 total cpu time spent up to now is 94.6 secs Computing kpt #: 91 total cpu time spent up to now is 95.1 secs Computing kpt #: 92 total cpu time spent up to now is 95.9 secs Computing kpt #: 93 total cpu time spent up to now is 96.7 secs Computing kpt #: 94 total cpu time spent up to now is 97.4 secs Computing kpt #: 95 total cpu time spent up to now is 98.0 secs Computing kpt #: 96 total cpu time spent up to now is 98.8 secs Computing kpt #: 97 total cpu time spent up to now is 99.3 secs Computing kpt #: 98 total cpu time spent up to now is 99.8 secs Computing kpt #: 99 total cpu time spent up to now is 100.2 secs Computing kpt #: 100 total cpu time spent up to now is 100.6 secs Computing kpt #: 101 total cpu time spent up to now is 101.0 secs Computing kpt #: 102 total cpu time spent up to now is 101.4 secs Computing kpt #: 103 total cpu time spent up to now is 101.8 secs Computing kpt #: 104 total cpu time spent up to now is 102.3 secs Computing kpt #: 105 total cpu time spent up to now is 102.8 secs Computing kpt #: 106 total cpu time spent up to now is 103.1 secs Computing kpt #: 107 total cpu time spent up to now is 103.7 secs Computing kpt #: 108 total cpu time spent up to now is 104.2 secs Computing kpt #: 109 total cpu time spent up to now is 104.8 secs Computing kpt #: 110 total cpu time spent up to now is 105.4 secs Computing kpt #: 111 total cpu time spent up to now is 105.8 secs Computing kpt #: 112 total cpu time spent up to now is 106.2 secs Computing kpt #: 113 total cpu time spent up to now is 106.8 secs Computing kpt #: 114 total cpu time spent up to now is 107.6 secs Computing kpt #: 115 total cpu time spent up to now is 108.4 secs Computing kpt #: 116 total cpu time spent up to now is 108.7 secs Computing kpt #: 117 total cpu time spent up to now is 109.1 secs Computing kpt #: 118 total cpu time spent up to now is 109.8 secs Computing kpt #: 119 total cpu time spent up to now is 110.2 secs Computing kpt #: 120 total cpu time spent up to now is 110.8 secs Computing kpt #: 121 total cpu time spent up to now is 111.6 secs Computing kpt #: 122 total cpu time spent up to now is 112.3 secs Computing kpt #: 123 total cpu time spent up to now is 113.0 secs Computing kpt #: 124 total cpu time spent up to now is 113.4 secs Computing kpt #: 125 total cpu time spent up to now is 113.8 secs Computing kpt #: 126 total cpu time spent up to now is 114.2 secs Computing kpt #: 127 total cpu time spent up to now is 114.8 secs Computing kpt #: 128 total cpu time spent up to now is 115.5 secs Computing kpt #: 129 total cpu time spent up to now is 115.9 secs Computing kpt #: 130 total cpu time spent up to now is 116.6 secs Computing kpt #: 131 total cpu time spent up to now is 117.2 secs Computing kpt #: 132 total cpu time spent up to now is 117.8 secs Computing kpt #: 133 total cpu time spent up to now is 118.6 secs Computing kpt #: 134 total cpu time spent up to now is 119.1 secs Computing kpt #: 135 total cpu time spent up to now is 119.5 secs Computing kpt #: 136 total cpu time spent up to now is 120.0 secs Computing kpt #: 137 total cpu time spent up to now is 120.7 secs Computing kpt #: 138 total cpu time spent up to now is 121.3 secs Computing kpt #: 139 total cpu time spent up to now is 121.9 secs Computing kpt #: 140 total cpu time spent up to now is 122.4 secs Computing kpt #: 141 total cpu time spent up to now is 123.2 secs Computing kpt #: 142 total cpu time spent up to now is 123.9 secs Computing kpt #: 143 total cpu time spent up to now is 124.7 secs Computing kpt #: 144 total cpu time spent up to now is 125.5 secs Computing kpt #: 145 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 126.7 secs Computing kpt #: 146 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 128.1 secs Computing kpt #: 147 total cpu time spent up to now is 129.1 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 130.4 secs Computing kpt #: 149 total cpu time spent up to now is 131.3 secs Computing kpt #: 150 total cpu time spent up to now is 132.4 secs Computing kpt #: 151 total cpu time spent up to now is 133.2 secs Computing kpt #: 152 total cpu time spent up to now is 133.9 secs Computing kpt #: 153 total cpu time spent up to now is 134.7 secs Computing kpt #: 154 total cpu time spent up to now is 135.4 secs Computing kpt #: 155 total cpu time spent up to now is 136.0 secs Computing kpt #: 156 total cpu time spent up to now is 136.7 secs Computing kpt #: 157 total cpu time spent up to now is 137.2 secs Computing kpt #: 158 total cpu time spent up to now is 137.7 secs Computing kpt #: 159 total cpu time spent up to now is 138.2 secs Computing kpt #: 160 total cpu time spent up to now is 138.7 secs Computing kpt #: 161 total cpu time spent up to now is 139.1 secs Computing kpt #: 162 total cpu time spent up to now is 139.6 secs Computing kpt #: 163 total cpu time spent up to now is 140.0 secs Computing kpt #: 164 total cpu time spent up to now is 140.6 secs Computing kpt #: 165 total cpu time spent up to now is 141.1 secs Computing kpt #: 166 total cpu time spent up to now is 141.5 secs Computing kpt #: 167 total cpu time spent up to now is 141.9 secs Computing kpt #: 168 total cpu time spent up to now is 142.5 secs Computing kpt #: 169 total cpu time spent up to now is 142.9 secs Computing kpt #: 170 total cpu time spent up to now is 143.4 secs Computing kpt #: 171 total cpu time spent up to now is 143.9 secs Computing kpt #: 172 total cpu time spent up to now is 144.3 secs Computing kpt #: 173 total cpu time spent up to now is 144.8 secs Computing kpt #: 174 total cpu time spent up to now is 145.3 secs Computing kpt #: 175 total cpu time spent up to now is 145.6 secs Computing kpt #: 176 total cpu time spent up to now is 146.0 secs Computing kpt #: 177 total cpu time spent up to now is 146.3 secs Computing kpt #: 178 total cpu time spent up to now is 146.7 secs Computing kpt #: 179 total cpu time spent up to now is 147.0 secs Computing kpt #: 180 total cpu time spent up to now is 147.3 secs Computing kpt #: 181 total cpu time spent up to now is 147.7 secs Computing kpt #: 182 total cpu time spent up to now is 148.0 secs Computing kpt #: 183 total cpu time spent up to now is 148.4 secs Computing kpt #: 184 total cpu time spent up to now is 148.8 secs Computing kpt #: 185 total cpu time spent up to now is 149.1 secs Computing kpt #: 186 total cpu time spent up to now is 149.4 secs Computing kpt #: 187 total cpu time spent up to now is 149.8 secs Computing kpt #: 188 total cpu time spent up to now is 150.2 secs Computing kpt #: 189 total cpu time spent up to now is 150.5 secs Computing kpt #: 190 total cpu time spent up to now is 150.9 secs Computing kpt #: 191 total cpu time spent up to now is 151.2 secs Computing kpt #: 192 total cpu time spent up to now is 151.5 secs Computing kpt #: 193 total cpu time spent up to now is 152.1 secs Computing kpt #: 194 total cpu time spent up to now is 152.4 secs Computing kpt #: 195 total cpu time spent up to now is 152.8 secs Computing kpt #: 196 total cpu time spent up to now is 153.2 secs Computing kpt #: 197 total cpu time spent up to now is 153.8 secs Computing kpt #: 198 total cpu time spent up to now is 154.1 secs Computing kpt #: 199 total cpu time spent up to now is 154.4 secs Computing kpt #: 200 total cpu time spent up to now is 154.8 secs Computing kpt #: 201 total cpu time spent up to now is 155.1 secs Computing kpt #: 202 total cpu time spent up to now is 155.4 secs Computing kpt #: 203 total cpu time spent up to now is 155.8 secs Computing kpt #: 204 total cpu time spent up to now is 156.1 secs Computing kpt #: 205 total cpu time spent up to now is 156.5 secs Computing kpt #: 206 total cpu time spent up to now is 156.8 secs Computing kpt #: 207 total cpu time spent up to now is 157.2 secs Computing kpt #: 208 total cpu time spent up to now is 157.6 secs Computing kpt #: 209 total cpu time spent up to now is 158.2 secs Computing kpt #: 210 total cpu time spent up to now is 159.2 secs Computing kpt #: 211 total cpu time spent up to now is 160.3 secs Computing kpt #: 212 total cpu time spent up to now is 161.6 secs Computing kpt #: 213 total cpu time spent up to now is 162.6 secs Computing kpt #: 214 total cpu time spent up to now is 163.1 secs Computing kpt #: 215 total cpu time spent up to now is 163.9 secs Computing kpt #: 216 total cpu time spent up to now is 164.4 secs Computing kpt #: 217 total cpu time spent up to now is 164.9 secs Computing kpt #: 218 total cpu time spent up to now is 165.4 secs Computing kpt #: 219 total cpu time spent up to now is 165.9 secs Computing kpt #: 220 total cpu time spent up to now is 166.4 secs Computing kpt #: 221 total cpu time spent up to now is 167.0 secs Computing kpt #: 222 total cpu time spent up to now is 167.6 secs Computing kpt #: 223 total cpu time spent up to now is 168.2 secs Computing kpt #: 224 total cpu time spent up to now is 168.8 secs Computing kpt #: 225 total cpu time spent up to now is 169.4 secs Computing kpt #: 226 total cpu time spent up to now is 169.9 secs Computing kpt #: 227 total cpu time spent up to now is 170.4 secs Computing kpt #: 228 total cpu time spent up to now is 170.9 secs Computing kpt #: 229 total cpu time spent up to now is 171.3 secs Computing kpt #: 230 total cpu time spent up to now is 171.8 secs Computing kpt #: 231 total cpu time spent up to now is 172.3 secs Computing kpt #: 232 total cpu time spent up to now is 172.7 secs Computing kpt #: 233 total cpu time spent up to now is 173.1 secs Computing kpt #: 234 total cpu time spent up to now is 173.5 secs Computing kpt #: 235 total cpu time spent up to now is 173.9 secs Computing kpt #: 236 total cpu time spent up to now is 174.4 secs Computing kpt #: 237 total cpu time spent up to now is 174.8 secs Computing kpt #: 238 total cpu time spent up to now is 175.2 secs Computing kpt #: 239 total cpu time spent up to now is 175.7 secs Computing kpt #: 240 total cpu time spent up to now is 176.1 secs Computing kpt #: 241 total cpu time spent up to now is 176.6 secs Computing kpt #: 242 total cpu time spent up to now is 177.0 secs Computing kpt #: 243 total cpu time spent up to now is 177.4 secs Computing kpt #: 244 total cpu time spent up to now is 177.8 secs Computing kpt #: 245 total cpu time spent up to now is 178.2 secs Computing kpt #: 246 total cpu time spent up to now is 179.0 secs Computing kpt #: 247 total cpu time spent up to now is 179.5 secs Computing kpt #: 248 total cpu time spent up to now is 179.9 secs Computing kpt #: 249 total cpu time spent up to now is 180.4 secs Computing kpt #: 250 total cpu time spent up to now is 180.8 secs Computing kpt #: 251 total cpu time spent up to now is 181.3 secs Computing kpt #: 252 total cpu time spent up to now is 181.7 secs Computing kpt #: 253 total cpu time spent up to now is 182.2 secs Computing kpt #: 254 total cpu time spent up to now is 182.6 secs Computing kpt #: 255 total cpu time spent up to now is 183.0 secs Computing kpt #: 256 total cpu time spent up to now is 183.4 secs Computing kpt #: 257 total cpu time spent up to now is 183.8 secs Computing kpt #: 258 total cpu time spent up to now is 184.2 secs Computing kpt #: 259 total cpu time spent up to now is 184.7 secs Computing kpt #: 260 total cpu time spent up to now is 185.1 secs Computing kpt #: 261 total cpu time spent up to now is 185.5 secs Computing kpt #: 262 total cpu time spent up to now is 185.9 secs Computing kpt #: 263 total cpu time spent up to now is 186.4 secs Computing kpt #: 264 total cpu time spent up to now is 186.8 secs Computing kpt #: 265 total cpu time spent up to now is 187.2 secs Computing kpt #: 266 total cpu time spent up to now is 187.6 secs Computing kpt #: 267 total cpu time spent up to now is 188.0 secs Computing kpt #: 268 total cpu time spent up to now is 188.3 secs Computing kpt #: 269 total cpu time spent up to now is 188.6 secs Computing kpt #: 270 total cpu time spent up to now is 189.0 secs Computing kpt #: 271 total cpu time spent up to now is 189.3 secs Computing kpt #: 272 total cpu time spent up to now is 190.1 secs Computing kpt #: 273 total cpu time spent up to now is 190.9 secs Computing kpt #: 274 total cpu time spent up to now is 191.7 secs Computing kpt #: 275 total cpu time spent up to now is 192.5 secs Computing kpt #: 276 total cpu time spent up to now is 193.3 secs Computing kpt #: 277 total cpu time spent up to now is 193.9 secs Computing kpt #: 278 total cpu time spent up to now is 194.2 secs Computing kpt #: 279 total cpu time spent up to now is 194.5 secs Computing kpt #: 280 total cpu time spent up to now is 194.9 secs Computing kpt #: 281 total cpu time spent up to now is 195.2 secs Computing kpt #: 282 total cpu time spent up to now is 195.5 secs Computing kpt #: 283 total cpu time spent up to now is 195.8 secs Computing kpt #: 284 total cpu time spent up to now is 196.1 secs Computing kpt #: 285 total cpu time spent up to now is 196.5 secs Computing kpt #: 286 total cpu time spent up to now is 196.8 secs Computing kpt #: 287 total cpu time spent up to now is 197.2 secs Computing kpt #: 288 total cpu time spent up to now is 197.6 secs Computing kpt #: 289 total cpu time spent up to now is 198.0 secs Computing kpt #: 290 total cpu time spent up to now is 198.3 secs Computing kpt #: 291 total cpu time spent up to now is 198.7 secs Computing kpt #: 292 total cpu time spent up to now is 199.1 secs Computing kpt #: 293 total cpu time spent up to now is 199.5 secs Computing kpt #: 294 total cpu time spent up to now is 199.9 secs Computing kpt #: 295 total cpu time spent up to now is 200.3 secs Computing kpt #: 296 total cpu time spent up to now is 200.7 secs Computing kpt #: 297 total cpu time spent up to now is 201.1 secs Computing kpt #: 298 total cpu time spent up to now is 201.5 secs Computing kpt #: 299 total cpu time spent up to now is 202.0 secs Computing kpt #: 300 total cpu time spent up to now is 202.4 secs Computing kpt #: 301 total cpu time spent up to now is 202.9 secs Computing kpt #: 302 total cpu time spent up to now is 203.4 secs Computing kpt #: 303 total cpu time spent up to now is 203.9 secs Computing kpt #: 304 total cpu time spent up to now is 204.4 secs Computing kpt #: 305 total cpu time spent up to now is 205.1 secs Computing kpt #: 306 total cpu time spent up to now is 205.6 secs Computing kpt #: 307 total cpu time spent up to now is 206.1 secs Computing kpt #: 308 total cpu time spent up to now is 206.6 secs Computing kpt #: 309 total cpu time spent up to now is 207.2 secs Computing kpt #: 310 total cpu time spent up to now is 207.7 secs Computing kpt #: 311 total cpu time spent up to now is 208.2 secs Computing kpt #: 312 total cpu time spent up to now is 208.8 secs Computing kpt #: 313 total cpu time spent up to now is 209.3 secs Computing kpt #: 314 total cpu time spent up to now is 209.9 secs Computing kpt #: 315 total cpu time spent up to now is 210.4 secs Computing kpt #: 316 total cpu time spent up to now is 210.9 secs Computing kpt #: 317 total cpu time spent up to now is 211.3 secs Computing kpt #: 318 total cpu time spent up to now is 211.8 secs Computing kpt #: 319 total cpu time spent up to now is 212.3 secs Computing kpt #: 320 total cpu time spent up to now is 212.8 secs Computing kpt #: 321 total cpu time spent up to now is 213.3 secs Computing kpt #: 322 total cpu time spent up to now is 213.8 secs Computing kpt #: 323 total cpu time spent up to now is 214.3 secs Computing kpt #: 324 total cpu time spent up to now is 214.8 secs Computing kpt #: 325 total cpu time spent up to now is 215.4 secs Computing kpt #: 326 total cpu time spent up to now is 215.9 secs Computing kpt #: 327 total cpu time spent up to now is 216.3 secs ethr = 5.56E-11, avg # of iterations = 30.2 total cpu time spent up to now is 216.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -5.5614 -5.5614 -3.2982 -3.2982 -3.2982 -3.2982 -2.6115 -2.6115 -2.6115 -2.6115 -2.5947 -2.5947 4.1711 4.1711 4.7131 4.7131 5.0550 5.0550 5.0550 5.0550 11.8810 11.8810 12.1423 12.1423 12.1423 12.1423 k = 0.0102-0.0059 0.0083 ( 1836 PWs) bands (ev): -5.5606 -5.5606 -3.2982 -3.2982 -3.2981 -3.2981 -2.6116 -2.6116 -2.6115 -2.6115 -2.5947 -2.5947 4.1609 4.1609 4.6907 4.6907 5.0535 5.0535 5.0891 5.0891 11.8604 11.8604 12.1322 12.1322 12.1534 12.1534 k = 0.0204-0.0118 0.0167 ( 1828 PWs) bands (ev): -5.5583 -5.5583 -3.2983 -3.2983 -3.2981 -3.2981 -2.6119 -2.6119 -2.6114 -2.6114 -2.5946 -2.5946 4.1305 4.1305 4.6427 4.6427 5.0490 5.0490 5.1721 5.1721 11.8086 11.8086 12.1044 12.1044 12.1632 12.1632 k = 0.0306-0.0177 0.0250 ( 1824 PWs) bands (ev): -5.5545 -5.5545 -3.2985 -3.2985 -3.2981 -3.2981 -2.6125 -2.6125 -2.6113 -2.6113 -2.5945 -2.5945 4.0810 4.0810 4.5923 4.5923 5.0416 5.0416 5.2796 5.2796 11.7370 11.7370 12.0633 12.0633 12.1214 12.1220 k = 0.0408-0.0236 0.0333 ( 1824 PWs) bands (ev): -5.5492 -5.5492 -3.2988 -3.2988 -3.2980 -3.2980 -2.6132 -2.6132 -2.6112 -2.6112 -2.5943 -2.5943 4.0153 4.0153 4.5480 4.5480 5.0312 5.0312 5.3999 5.3999 11.6467 11.6467 12.0112 12.0112 12.0399 12.0399 k = 0.0510-0.0295 0.0417 ( 1824 PWs) bands (ev): -5.5424 -5.5424 -3.2991 -3.2991 -3.2979 -3.2979 -2.6141 -2.6141 -2.6111 -2.6111 -2.5940 -2.5940 3.9376 3.9376 4.5106 4.5106 5.0180 5.0180 5.5281 5.5281 11.5317 11.5317 11.9416 11.9416 11.9480 11.9480 k = 0.0612-0.0353 0.0500 ( 1832 PWs) bands (ev): -5.5341 -5.5341 -3.2994 -3.2994 -3.2978 -3.2978 -2.6151 -2.6151 -2.6110 -2.6110 -2.5937 -2.5937 3.8521 3.8521 4.4783 4.4783 5.0020 5.0020 5.6612 5.6612 11.3882 11.3882 11.8551 11.8551 11.8755 11.8755 k = 0.0714-0.0412 0.0583 ( 1832 PWs) bands (ev): -5.5245 -5.5245 -3.2998 -3.2998 -3.2977 -3.2977 -2.6162 -2.6162 -2.6108 -2.6108 -2.5933 -2.5933 3.7623 3.7623 4.4489 4.4489 4.9833 4.9833 5.7975 5.7975 11.2205 11.2205 11.7865 11.7865 11.7967 11.7967 k = 0.0816-0.0471 0.0667 ( 1836 PWs) bands (ev): -5.5135 -5.5135 -3.3001 -3.3001 -3.2976 -3.2976 -2.6174 -2.6174 -2.6107 -2.6107 -2.5929 -2.5929 3.6707 3.6707 4.4208 4.4208 4.9621 4.9621 5.9355 5.9355 11.0373 11.0373 11.7139 11.7139 11.7334 11.7334 k = 0.0918-0.0530 0.0750 ( 1836 PWs) bands (ev): -5.5012 -5.5012 -3.3004 -3.3004 -3.2974 -3.2974 -2.6186 -2.6186 -2.6105 -2.6105 -2.5923 -2.5923 3.5788 3.5788 4.3931 4.3931 4.9385 4.9385 6.0740 6.0740 10.8466 10.8466 11.6287 11.6287 11.6920 11.6920 k = 0.1020-0.0589 0.0833 ( 1840 PWs) bands (ev): -5.4878 -5.4878 -3.3007 -3.3007 -3.2973 -3.2973 -2.6198 -2.6198 -2.6104 -2.6104 -2.5917 -2.5917 3.4879 3.4879 4.3651 4.3651 4.9125 4.9125 6.2113 6.2113 10.6541 10.6541 11.5423 11.5423 11.6599 11.6599 k = 0.1122-0.0648 0.0916 ( 1832 PWs) bands (ev): -5.4732 -5.4732 -3.3008 -3.3008 -3.2971 -3.2971 -2.6208 -2.6208 -2.6102 -2.6102 -2.5909 -2.5909 3.3986 3.3986 4.3363 4.3363 4.8844 4.8844 6.3458 6.3458 10.4644 10.4644 11.4556 11.4556 11.6355 11.6355 k = 0.1224-0.0707 0.1000 ( 1828 PWs) bands (ev): -5.4576 -5.4576 -3.3007 -3.3007 -3.2969 -3.2969 -2.6218 -2.6218 -2.6101 -2.6101 -2.5901 -2.5901 3.3114 3.3114 4.3066 4.3066 4.8543 4.8543 6.4754 6.4754 10.2812 10.2812 11.3693 11.3693 11.6179 11.6179 k = 0.1327-0.0766 0.1083 ( 1836 PWs) bands (ev): -5.4410 -5.4410 -3.3004 -3.3004 -3.2967 -3.2967 -2.6225 -2.6225 -2.6100 -2.6100 -2.5891 -2.5891 3.2267 3.2267 4.2759 4.2759 4.8224 4.8224 6.5975 6.5975 10.1085 10.1085 11.2837 11.2837 11.6065 11.6065 k = 0.1429-0.0825 0.1166 ( 1836 PWs) bands (ev): -5.4236 -5.4236 -3.2999 -3.2999 -3.2965 -3.2965 -2.6230 -2.6230 -2.6099 -2.6099 -2.5881 -2.5881 3.1446 3.1446 4.2441 4.2441 4.7888 4.7888 6.7087 6.7087 9.9502 9.9502 11.1992 11.1992 11.6008 11.6008 k = 0.1531-0.0884 0.1250 ( 1828 PWs) bands (ev): -5.4055 -5.4055 -3.2990 -3.2990 -3.2962 -3.2962 -2.6231 -2.6231 -2.6099 -2.6099 -2.5869 -2.5869 3.0655 3.0655 4.2113 4.2113 4.7537 4.7537 6.8051 6.8051 9.8111 9.8111 11.1162 11.1162 11.6006 11.6006 k = 0.1633-0.0943 0.1333 ( 1832 PWs) bands (ev): -5.3868 -5.3868 -3.2978 -3.2978 -3.2960 -3.2960 -2.6229 -2.6229 -2.6099 -2.6099 -2.5857 -2.5857 2.9893 2.9893 4.1775 4.1775 4.7174 4.7174 6.8817 6.8817 9.6963 9.6963 11.0348 11.0348 11.6056 11.6056 k = 0.1735-0.1002 0.1416 ( 1832 PWs) bands (ev): -5.3675 -5.3675 -3.2961 -3.2961 -3.2957 -3.2957 -2.6221 -2.6221 -2.6099 -2.6099 -2.5843 -2.5843 2.9161 2.9161 4.1429 4.1429 4.6799 4.6799 6.9337 6.9337 9.6111 9.6111 10.9552 10.9552 11.6156 11.6156 k = 0.1837-0.1060 0.1500 ( 1824 PWs) bands (ev): -5.3480 -5.3480 -3.2955 -3.2955 -3.2939 -3.2939 -2.6208 -2.6208 -2.6099 -2.6099 -2.5829 -2.5829 2.8459 2.8459 4.1076 4.1076 4.6414 4.6414 6.9565 6.9565 9.5600 9.5600 10.8776 10.8776 11.6304 11.6304 k = 0.1939-0.1119 0.1583 ( 1824 PWs) bands (ev): -5.3282 -5.3282 -3.2952 -3.2952 -3.2912 -3.2912 -2.6189 -2.6189 -2.6099 -2.6099 -2.5813 -2.5813 2.7788 2.7788 4.0717 4.0717 4.6022 4.6022 6.9477 6.9477 9.5460 9.5460 10.8020 10.8020 11.6497 11.6497 k = 0.2041-0.1178 0.1666 ( 1824 PWs) bands (ev): -5.3083 -5.3083 -3.2949 -3.2949 -3.2878 -3.2878 -2.6164 -2.6164 -2.6100 -2.6100 -2.5797 -2.5797 2.7147 2.7147 4.0352 4.0352 4.5624 4.5624 6.9070 6.9070 9.5691 9.5691 10.7286 10.7286 11.6734 11.6734 k = 0.2143-0.1237 0.1750 ( 1820 PWs) bands (ev): -5.2885 -5.2885 -3.2946 -3.2946 -3.2839 -3.2839 -2.6130 -2.6130 -2.6101 -2.6101 -2.5780 -2.5780 2.6536 2.6536 3.9985 3.9985 4.5222 4.5222 6.8373 6.8373 9.6266 9.6266 10.6575 10.6575 11.7013 11.7013 k = 0.2245-0.1296 0.1833 ( 1820 PWs) bands (ev): -5.2689 -5.2689 -3.2943 -3.2943 -3.2792 -3.2792 -2.6102 -2.6102 -2.6089 -2.6089 -2.5763 -2.5763 2.5956 2.5956 3.9616 3.9616 4.4818 4.4818 6.7429 6.7429 9.7142 9.7142 10.5886 10.5886 11.7331 11.7331 k = 0.2347-0.1355 0.1916 ( 1820 PWs) bands (ev): -5.2496 -5.2496 -3.2940 -3.2940 -3.2738 -3.2738 -2.6103 -2.6103 -2.6038 -2.6038 -2.5745 -2.5745 2.5404 2.5404 3.9246 3.9246 4.4413 4.4413 6.6292 6.6292 9.8266 9.8266 10.5220 10.5220 11.7687 11.7687 k = 0.2449-0.1414 0.2000 ( 1820 PWs) bands (ev): -5.2307 -5.2307 -3.2937 -3.2937 -3.2677 -3.2677 -2.6104 -2.6104 -2.5978 -2.5978 -2.5726 -2.5726 2.4881 2.4881 3.8877 3.8877 4.4010 4.4010 6.5009 6.5009 9.9588 9.9588 10.4578 10.4578 11.8079 11.8079 k = 0.2551-0.1473 0.2083 ( 1828 PWs) bands (ev): -5.2124 -5.2124 -3.2934 -3.2934 -3.2609 -3.2609 -2.6105 -2.6105 -2.5907 -2.5907 -2.5707 -2.5707 2.4387 2.4387 3.8510 3.8510 4.3609 4.3609 6.3624 6.3624 10.1067 10.1067 10.3961 10.3961 11.8504 11.8504 k = 0.2653-0.1532 0.2166 ( 1824 PWs) bands (ev): -5.1948 -5.1948 -3.2931 -3.2931 -3.2534 -3.2534 -2.6106 -2.6106 -2.5826 -2.5826 -2.5688 -2.5688 2.3920 2.3920 3.8148 3.8148 4.3212 4.3212 6.2170 6.2170 10.2666 10.2666 10.3367 10.3367 11.8960 11.8960 k = 0.2755-0.1591 0.2250 ( 1824 PWs) bands (ev): -5.1780 -5.1780 -3.2928 -3.2928 -3.2453 -3.2453 -2.6107 -2.6107 -2.5733 -2.5733 -2.5668 -2.5668 2.3480 2.3480 3.7790 3.7790 4.2821 4.2821 6.0674 6.0674 10.2798 10.2798 10.4358 10.4358 11.9444 11.9444 k = 0.2857-0.1650 0.2333 ( 1824 PWs) bands (ev): -5.1620 -5.1620 -3.2925 -3.2925 -3.2366 -3.2366 -2.6109 -2.6109 -2.5648 -2.5648 -2.5629 -2.5629 2.3066 2.3066 3.7440 3.7440 4.2437 4.2437 5.9159 5.9159 10.2254 10.2254 10.6118 10.6118 11.9955 11.9955 k = 0.2959-0.1708 0.2416 ( 1824 PWs) bands (ev): -5.1470 -5.1470 -3.2923 -3.2923 -3.2274 -3.2274 -2.6110 -2.6110 -2.5628 -2.5628 -2.5513 -2.5513 2.2678 2.2678 3.7097 3.7097 4.2061 4.2061 5.7640 5.7640 10.1735 10.1735 10.7929 10.7929 12.0489 12.0489 k = 0.3061-0.1767 0.2499 ( 1820 PWs) bands (ev): -5.1329 -5.1329 -3.2920 -3.2920 -3.2178 -3.2178 -2.6111 -2.6111 -2.5608 -2.5608 -2.5384 -2.5384 2.2315 2.2315 3.6763 3.6763 4.1696 4.1696 5.6133 5.6133 10.1240 10.1240 10.9774 10.9774 12.1045 12.1045 k = 0.3163-0.1826 0.2583 ( 1820 PWs) bands (ev): -5.1199 -5.1199 -3.2917 -3.2917 -3.2080 -3.2080 -2.6112 -2.6112 -2.5589 -2.5589 -2.5243 -2.5243 2.1977 2.1977 3.6440 3.6440 4.1341 4.1341 5.4647 5.4647 10.0771 10.0771 11.1638 11.1638 12.1620 12.1620 k = 0.3265-0.1885 0.2666 ( 1816 PWs) bands (ev): -5.1078 -5.1078 -3.2914 -3.2914 -3.1979 -3.1979 -2.6114 -2.6114 -2.5569 -2.5569 -2.5091 -2.5091 2.1662 2.1662 3.6129 3.6129 4.0999 4.0999 5.3192 5.3192 10.0327 10.0327 11.3507 11.3507 12.2213 12.2213 k = 0.3367-0.1944 0.2749 ( 1816 PWs) bands (ev): -5.0969 -5.0969 -3.2912 -3.2912 -3.1879 -3.1879 -2.6115 -2.6115 -2.5550 -2.5550 -2.4929 -2.4929 2.1369 2.1369 3.5830 3.5830 4.0671 4.0671 5.1777 5.1777 9.9908 9.9908 11.5368 11.5368 12.2821 12.2821 k = 0.3469-0.2003 0.2833 ( 1816 PWs) bands (ev): -5.0869 -5.0869 -3.2909 -3.2909 -3.1779 -3.1779 -2.6116 -2.6116 -2.5532 -2.5532 -2.4756 -2.4756 2.1100 2.1100 3.5545 3.5545 4.0357 4.0357 5.0408 5.0408 9.9515 9.9515 11.7206 11.7206 12.3447 12.3447 k = 0.3571-0.2062 0.2916 ( 1816 PWs) bands (ev): -5.0779 -5.0779 -3.2907 -3.2907 -3.1681 -3.1681 -2.6117 -2.6117 -2.5514 -2.5514 -2.4576 -2.4576 2.0851 2.0851 3.5275 3.5275 4.0058 4.0058 4.9091 4.9091 9.9146 9.9146 11.9000 11.9000 12.4093 12.4093 k = 0.3673-0.2121 0.2999 ( 1804 PWs) bands (ev): -5.0699 -5.0699 -3.2905 -3.2905 -3.1586 -3.1586 -2.6118 -2.6118 -2.5496 -2.5496 -2.4388 -2.4388 2.0624 2.0624 3.5022 3.5022 3.9777 3.9777 4.7834 4.7834 9.8803 9.8803 12.0724 12.0724 12.4772 12.4772 k = 0.3776-0.2180 0.3083 ( 1796 PWs) bands (ev): -5.0628 -5.0628 -3.2902 -3.2902 -3.1496 -3.1496 -2.6119 -2.6119 -2.5480 -2.5480 -2.4197 -2.4197 2.0417 2.0417 3.4785 3.4785 3.9512 3.9512 4.6641 4.6641 9.8486 9.8486 12.2332 12.2332 12.5512 12.5512 k = 0.3878-0.2239 0.3166 ( 1796 PWs) bands (ev): -5.0566 -5.0566 -3.2900 -3.2900 -3.1411 -3.1411 -2.6120 -2.6120 -2.5464 -2.5464 -2.4004 -2.4004 2.0230 2.0230 3.4566 3.4566 3.9266 3.9266 4.5518 4.5518 9.8194 9.8194 12.3749 12.3749 12.6371 12.6371 k = 0.3980-0.2298 0.3249 ( 1796 PWs) bands (ev): -5.0512 -5.0512 -3.2899 -3.2899 -3.1332 -3.1332 -2.6121 -2.6121 -2.5450 -2.5450 -2.3813 -2.3813 2.0061 2.0061 3.4365 3.4365 3.9038 3.9038 4.4469 4.4469 9.7927 9.7927 12.4890 12.4890 12.7414 12.7414 k = 0.4082-0.2357 0.3333 ( 1788 PWs) bands (ev): -5.0465 -5.0465 -3.2897 -3.2897 -3.1259 -3.1259 -2.6121 -2.6121 -2.5436 -2.5436 -2.3626 -2.3626 1.9911 1.9911 3.4184 3.4184 3.8830 3.8830 4.3501 4.3501 9.7686 9.7686 12.5755 12.5755 12.8625 12.8625 k = 0.4184-0.2415 0.3416 ( 1788 PWs) bands (ev): -5.0425 -5.0425 -3.2895 -3.2895 -3.1193 -3.1193 -2.6122 -2.6122 -2.5424 -2.5424 -2.3446 -2.3446 1.9779 1.9779 3.4022 3.4022 3.8642 3.8642 4.2617 4.2617 9.7470 9.7470 12.6425 12.6425 12.9899 12.9899 k = 0.4286-0.2474 0.3499 ( 1796 PWs) bands (ev): -5.0392 -5.0392 -3.2894 -3.2894 -3.1134 -3.1134 -2.6123 -2.6123 -2.5413 -2.5413 -2.3278 -2.3278 1.9665 1.9665 3.3881 3.3881 3.8476 3.8476 4.1822 4.1822 9.7279 9.7279 12.6973 12.6973 13.1143 13.1143 k = 0.4388-0.2533 0.3583 ( 1796 PWs) bands (ev): -5.0364 -5.0364 -3.2893 -3.2893 -3.1083 -3.1083 -2.6123 -2.6123 -2.5403 -2.5403 -2.3124 -2.3124 1.9567 1.9567 3.3759 3.3759 3.8330 3.8330 4.1122 4.1122 9.7114 9.7114 12.7434 12.7434 13.2298 13.2298 k = 0.4490-0.2592 0.3666 ( 1796 PWs) bands (ev): -5.0341 -5.0341 -3.2892 -3.2892 -3.1040 -3.1040 -2.6124 -2.6124 -2.5394 -2.5394 -2.2987 -2.2987 1.9485 1.9485 3.3658 3.3658 3.8206 3.8206 4.0520 4.0520 9.6974 9.6974 12.7821 12.7821 13.3329 13.3329 k = 0.4592-0.2651 0.3749 ( 1780 PWs) bands (ev): -5.0324 -5.0324 -3.2891 -3.2891 -3.1004 -3.1004 -2.6124 -2.6124 -2.5387 -2.5387 -2.2871 -2.2871 1.9418 1.9418 3.3577 3.3577 3.8104 3.8104 4.0020 4.0020 9.6860 9.6860 12.8139 12.8139 13.4209 13.4209 k = 0.4694-0.2710 0.3833 ( 1776 PWs) bands (ev): -5.0310 -5.0310 -3.2890 -3.2890 -3.0976 -3.0976 -2.6124 -2.6124 -2.5382 -2.5382 -2.2778 -2.2778 1.9367 1.9367 3.3514 3.3514 3.8025 3.8025 3.9626 3.9626 9.6771 9.6771 12.8388 12.8388 13.4528 13.4528 k = 0.4796-0.2769 0.3916 ( 1776 PWs) bands (ev): -5.0301 -5.0301 -3.2890 -3.2890 -3.0956 -3.0956 -2.6124 -2.6124 -2.5378 -2.5378 -2.2709 -2.2709 1.9331 1.9331 3.3471 3.3471 3.7968 3.7968 3.9343 3.9343 9.6707 9.6707 12.8567 12.8567 13.4732 13.4732 k = 0.4898-0.2828 0.3999 ( 1772 PWs) bands (ev): -5.0295 -5.0295 -3.2890 -3.2890 -3.0944 -3.0944 -2.6124 -2.6124 -2.5376 -2.5376 -2.2668 -2.2668 1.9310 1.9310 3.3445 3.3445 3.7933 3.7933 3.9171 3.9171 9.6669 9.6669 12.8675 12.8675 13.4855 13.4855 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.0293 -5.0293 -3.2889 -3.2889 -3.0940 -3.0940 -2.6124 -2.6124 -2.5375 -2.5375 -2.2654 -2.2654 1.9302 1.9302 3.3436 3.3436 3.7922 3.7922 3.9114 3.9114 9.6657 9.6657 12.8711 12.8711 13.4897 13.4897 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.0293 -5.0293 -3.2889 -3.2889 -3.0940 -3.0940 -2.6124 -2.6124 -2.5375 -2.5375 -2.2654 -2.2654 1.9302 1.9302 3.3436 3.3436 3.7922 3.7922 3.9114 3.9114 9.6657 9.6657 12.8711 12.8711 13.4897 13.4897 k = 0.5000-0.2771 0.4164 ( 1772 PWs) bands (ev): -5.0290 -5.0290 -3.2890 -3.2890 -3.0942 -3.0942 -2.6125 -2.6125 -2.5376 -2.5376 -2.2657 -2.2657 1.9314 1.9314 3.3330 3.3330 3.7526 3.7526 3.9639 3.9639 9.6694 9.6694 12.8641 12.8641 13.4807 13.4807 k = 0.5000-0.2656 0.4246 ( 1780 PWs) bands (ev): -5.0280 -5.0280 -3.2891 -3.2891 -3.0946 -3.0946 -2.6127 -2.6127 -2.5378 -2.5378 -2.2668 -2.2668 1.9348 1.9348 3.3020 3.3020 3.6946 3.6946 4.0597 4.0597 9.6808 9.6808 12.8415 12.8415 13.4556 13.4556 k = 0.5000-0.2540 0.4327 ( 1784 PWs) bands (ev): -5.0264 -5.0264 -3.2893 -3.2893 -3.0952 -3.0952 -2.6129 -2.6129 -2.5382 -2.5382 -2.2685 -2.2685 1.9406 1.9406 3.2535 3.2535 3.6449 3.6449 4.1692 4.1692 9.6996 9.6996 12.7995 12.7995 13.4198 13.4198 k = 0.5000-0.2425 0.4409 ( 1790 PWs) bands (ev): -5.0241 -5.0241 -3.2895 -3.2895 -3.0961 -3.0961 -2.6133 -2.6133 -2.5388 -2.5388 -2.2708 -2.2708 1.9485 1.9485 3.1926 3.1926 3.6037 3.6037 4.2872 4.2872 9.7257 9.7257 12.7331 12.7331 13.3812 13.3812 k = 0.5000-0.2309 0.4491 ( 1798 PWs) bands (ev): -5.0212 -5.0212 -3.2898 -3.2898 -3.0972 -3.0972 -2.6137 -2.6137 -2.5395 -2.5395 -2.2737 -2.2737 1.9587 1.9587 3.1246 3.1246 3.5679 3.5679 4.4117 4.4117 9.7591 9.7591 12.6390 12.6390 13.3459 13.3459 k = 0.5000-0.2194 0.4572 ( 1802 PWs) bands (ev): -5.0178 -5.0178 -3.2902 -3.2902 -3.0986 -3.0986 -2.6143 -2.6143 -2.5404 -2.5404 -2.2772 -2.2772 1.9710 1.9710 3.0537 3.0537 3.5344 3.5344 4.5415 4.5415 9.7995 9.7995 12.5177 12.5177 13.3141 13.3141 k = 0.5000-0.2078 0.4654 ( 1798 PWs) bands (ev): -5.0139 -5.0139 -3.2907 -3.2907 -3.1002 -3.1002 -2.6149 -2.6149 -2.5414 -2.5414 -2.2811 -2.2811 1.9853 1.9853 2.9826 2.9826 3.5011 3.5011 4.6760 4.6760 9.8467 9.8467 12.3731 12.3731 13.2800 13.2800 k = 0.5000-0.1963 0.4736 ( 1798 PWs) bands (ev): -5.0095 -5.0095 -3.2912 -3.2912 -3.1019 -3.1019 -2.6156 -2.6156 -2.5425 -2.5425 -2.2854 -2.2854 2.0016 2.0016 2.9132 2.9132 3.4670 3.4670 4.8146 4.8146 9.9004 9.9004 12.2102 12.2102 13.2361 13.2361 k = 0.5000-0.1848 0.4817 ( 1796 PWs) bands (ev): -5.0047 -5.0047 -3.2918 -3.2918 -3.1039 -3.1039 -2.6164 -2.6164 -2.5438 -2.5438 -2.2900 -2.2900 2.0197 2.0197 2.8466 2.8466 3.4315 3.4315 4.9567 4.9567 9.9603 9.9603 12.0340 12.0340 13.1801 13.1801 k = 0.5000-0.1732 0.4899 ( 1800 PWs) bands (ev): -4.9996 -4.9996 -3.2925 -3.2925 -3.1059 -3.1059 -2.6173 -2.6173 -2.5452 -2.5452 -2.2948 -2.2948 2.0395 2.0395 2.7837 2.7837 3.3943 3.3943 5.1018 5.1018 10.0262 10.0262 11.8485 11.8485 13.1133 13.1133 k = 0.5000-0.1617 0.4981 ( 1800 PWs) bands (ev): -4.9942 -4.9942 -3.2932 -3.2932 -3.1081 -3.1081 -2.6182 -2.6182 -2.5467 -2.5467 -2.2997 -2.2997 2.0606 2.0606 2.7251 2.7251 3.3553 3.3553 5.2495 5.2495 10.0977 10.0977 11.6568 11.6568 13.0377 13.0377 k = 0.5000-0.1501 0.5062 ( 1798 PWs) bands (ev): -4.9887 -4.9887 -3.2940 -3.2940 -3.1104 -3.1104 -2.6191 -2.6191 -2.5482 -2.5482 -2.3047 -2.3047 2.0828 2.0828 2.6713 2.6713 3.3146 3.3146 5.3992 5.3992 10.1743 10.1743 11.4617 11.4617 12.9548 12.9548 k = 0.5000-0.1386 0.5144 ( 1802 PWs) bands (ev): -4.9830 -4.9830 -3.2948 -3.2948 -3.1127 -3.1127 -2.6201 -2.6201 -2.5499 -2.5499 -2.3096 -2.3096 2.1055 2.1055 2.6228 2.6228 3.2725 3.2725 5.5503 5.5503 10.2555 10.2555 11.2655 11.2655 12.8658 12.8658 k = 0.5000-0.1270 0.5226 ( 1806 PWs) bands (ev): -4.9774 -4.9774 -3.2956 -3.2956 -3.1151 -3.1151 -2.6211 -2.6211 -2.5515 -2.5515 -2.3144 -2.3144 2.1283 2.1283 2.5803 2.5803 3.2290 3.2290 5.7021 5.7021 10.3405 10.3405 11.0706 11.0706 12.7714 12.7714 k = 0.5000-0.1155 0.5307 ( 1810 PWs) bands (ev): -4.9719 -4.9719 -3.2965 -3.2965 -3.1174 -3.1174 -2.6221 -2.6221 -2.5531 -2.5531 -2.3191 -2.3191 2.1501 2.1501 2.5446 2.5446 3.1845 3.1845 5.8536 5.8536 10.4270 10.4270 10.8806 10.8806 12.6723 12.6723 k = 0.5000-0.1039 0.5389 ( 1810 PWs) bands (ev): -4.9665 -4.9665 -3.2974 -3.2974 -3.1197 -3.1197 -2.6231 -2.6231 -2.5548 -2.5548 -2.3234 -2.3234 2.1698 2.1698 2.5169 2.5169 3.1392 3.1392 6.0038 6.0038 10.5031 10.5031 10.7091 10.7091 12.5693 12.5693 k = 0.5000-0.0924 0.5471 ( 1810 PWs) bands (ev): -4.9614 -4.9614 -3.2983 -3.2983 -3.1218 -3.1218 -2.6240 -2.6240 -2.5563 -2.5563 -2.3274 -2.3274 2.1859 2.1859 2.4985 2.4985 3.0935 3.0935 6.1512 6.1512 10.4600 10.4600 10.6664 10.6664 12.4628 12.4628 k = 0.5000-0.0808 0.5552 ( 1810 PWs) bands (ev): -4.9567 -4.9567 -3.2991 -3.2991 -3.1238 -3.1238 -2.6249 -2.6249 -2.5578 -2.5578 -2.3311 -2.3311 2.1970 2.1970 2.4905 2.4905 3.0476 3.0476 6.2941 6.2941 10.3024 10.3024 10.7496 10.7496 12.3535 12.3535 k = 0.5000-0.0693 0.5634 ( 1808 PWs) bands (ev): -4.9524 -4.9524 -3.2999 -3.2999 -3.1257 -3.1257 -2.6258 -2.6258 -2.5591 -2.5591 -2.3343 -2.3343 2.2027 2.2027 2.4931 2.4931 3.0021 3.0021 6.4302 6.4302 10.1411 10.1411 10.8500 10.8500 12.2420 12.2420 k = 0.5000-0.0577 0.5715 ( 1812 PWs) bands (ev): -4.9486 -4.9486 -3.3006 -3.3006 -3.1273 -3.1273 -2.6265 -2.6265 -2.5603 -2.5603 -2.3371 -2.3371 2.2036 2.2036 2.5051 2.5051 2.9575 2.9575 6.5566 6.5566 9.9911 9.9911 10.9554 10.9554 12.1289 12.1289 k = 0.5000-0.0462 0.5797 ( 1808 PWs) bands (ev): -4.9454 -4.9454 -3.3012 -3.3012 -3.1286 -3.1286 -2.6271 -2.6271 -2.5613 -2.5613 -2.3394 -2.3394 2.2012 2.2012 2.5243 2.5243 2.9146 2.9146 6.6696 6.6696 9.8578 9.8578 11.0636 11.0636 12.0149 12.0149 k = 0.5000-0.0346 0.5879 ( 1812 PWs) bands (ev): -4.9428 -4.9428 -3.3017 -3.3017 -3.1297 -3.1297 -2.6276 -2.6276 -2.5621 -2.5621 -2.3412 -2.3412 2.1976 2.1976 2.5474 2.5474 2.8748 2.8748 6.7651 6.7651 9.7463 9.7463 11.1729 11.1729 11.9012 11.9012 k = 0.5000-0.0231 0.5960 ( 1804 PWs) bands (ev): -4.9410 -4.9410 -3.3021 -3.3021 -3.1305 -3.1305 -2.6280 -2.6280 -2.5627 -2.5627 -2.3425 -2.3425 2.1940 2.1940 2.5709 2.5709 2.8403 2.8403 6.8382 6.8382 9.6616 9.6616 11.2810 11.2810 11.7899 11.7899 k = 0.5000-0.0115 0.6042 ( 1800 PWs) bands (ev): -4.9399 -4.9399 -3.3023 -3.3023 -3.1310 -3.1310 -2.6283 -2.6283 -2.5630 -2.5630 -2.3433 -2.3433 2.1915 2.1915 2.5896 2.5896 2.8154 2.8154 6.8843 6.8843 9.6084 9.6084 11.3808 11.3808 11.6882 11.6882 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -4.9395 -4.9395 -3.3024 -3.3024 -3.1311 -3.1311 -2.6283 -2.6283 -2.5631 -2.5631 -2.3436 -2.3436 2.1906 2.1906 2.5970 2.5970 2.8059 2.8059 6.9001 6.9001 9.5902 9.5902 11.4350 11.4350 11.6334 11.6334 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -4.9395 -4.9395 -3.3024 -3.3024 -3.1311 -3.1311 -2.6283 -2.6283 -2.5631 -2.5631 -2.3436 -2.3436 2.1906 2.1906 2.5970 2.5970 2.8059 2.8059 6.9001 6.9001 9.5902 9.5902 11.4350 11.4350 11.6334 11.6334 k = 0.4931 0.0120 0.6124 ( 1800 PWs) bands (ev): -4.9396 -4.9396 -3.3024 -3.3024 -3.1312 -3.1312 -2.6283 -2.6283 -2.5631 -2.5631 -2.3438 -2.3438 2.1850 2.1850 2.5949 2.5949 2.8176 2.8176 6.8926 6.8926 9.5974 9.5974 11.4073 11.4073 11.6631 11.6631 k = 0.4861 0.0241 0.6124 ( 1802 PWs) bands (ev): -4.9399 -4.9399 -3.3023 -3.3023 -3.1313 -3.1313 -2.6283 -2.6283 -2.5630 -2.5630 -2.3445 -2.3445 2.1705 2.1705 2.5854 2.5854 2.8532 2.8532 6.8698 6.8698 9.6191 9.6191 11.3508 11.3508 11.7258 11.7258 k = 0.4792 0.0361 0.6124 ( 1810 PWs) bands (ev): -4.9405 -4.9405 -3.3022 -3.3022 -3.1316 -3.1316 -2.6282 -2.6282 -2.5628 -2.5628 -2.3455 -2.3455 2.1503 2.1503 2.5690 2.5690 2.9090 2.9090 6.8323 6.8323 9.6547 9.6547 11.2892 11.2892 11.7984 11.7984 k = 0.4722 0.0481 0.6124 ( 1810 PWs) bands (ev): -4.9412 -4.9412 -3.3020 -3.3020 -3.1319 -3.1319 -2.6282 -2.6282 -2.5625 -2.5625 -2.3469 -2.3469 2.1270 2.1270 2.5488 2.5488 2.9788 2.9788 6.7809 6.7809 9.7033 9.7033 11.2299 11.2299 11.8736 11.8736 k = 0.4653 0.0601 0.6124 ( 1814 PWs) bands (ev): -4.9420 -4.9420 -3.3018 -3.3018 -3.1322 -3.1322 -2.6281 -2.6281 -2.5621 -2.5621 -2.3486 -2.3486 2.1025 2.1025 2.5272 2.5272 3.0580 3.0580 6.7172 6.7172 9.7631 9.7631 11.1760 11.1760 11.9490 11.9490 k = 0.4583 0.0722 0.6124 ( 1810 PWs) bands (ev): -4.9429 -4.9429 -3.3016 -3.3016 -3.1326 -3.1326 -2.6281 -2.6281 -2.5616 -2.5616 -2.3505 -2.3505 2.0778 2.0778 2.5056 2.5056 3.1438 3.1438 6.6429 6.6429 9.8319 9.8319 11.1290 11.1290 12.0230 12.0230 k = 0.4514 0.0842 0.6124 ( 1812 PWs) bands (ev): -4.9439 -4.9439 -3.3013 -3.3013 -3.1330 -3.1330 -2.6280 -2.6280 -2.5611 -2.5611 -2.3525 -2.3525 2.0539 2.0539 2.4848 2.4848 3.2341 3.2341 6.5600 6.5600 9.9072 9.9072 11.0907 11.0907 12.0949 12.0949 k = 0.4444 0.0962 0.6124 ( 1811 PWs) bands (ev): -4.9449 -4.9449 -3.3011 -3.3011 -3.1334 -3.1334 -2.6280 -2.6280 -2.5605 -2.5605 -2.3545 -2.3545 2.0312 2.0312 2.4651 2.4651 3.3273 3.3273 6.4704 6.4704 9.9860 9.9860 11.0625 11.0625 12.1637 12.1637 k = 0.4375 0.1083 0.6124 ( 1809 PWs) bands (ev): -4.9459 -4.9459 -3.3008 -3.3008 -3.1338 -3.1338 -2.6280 -2.6280 -2.5598 -2.5598 -2.3567 -2.3567 2.0100 2.0100 2.4470 2.4470 3.4219 3.4219 6.3764 6.3764 10.0646 10.0646 11.0464 11.0464 12.2287 12.2287 k = 0.4306 0.1203 0.6124 ( 1811 PWs) bands (ev): -4.9468 -4.9468 -3.3005 -3.3005 -3.1342 -3.1342 -2.6279 -2.6279 -2.5592 -2.5592 -2.3588 -2.3588 1.9906 1.9906 2.4305 2.4305 3.5165 3.5165 6.2801 6.2801 10.1394 10.1394 11.0448 11.0448 12.2892 12.2892 k = 0.4236 0.1323 0.6124 ( 1811 PWs) bands (ev): -4.9477 -4.9477 -3.3003 -3.3003 -3.1346 -3.1346 -2.6279 -2.6279 -2.5585 -2.5585 -2.3607 -2.3607 1.9732 1.9732 2.4157 2.4157 3.6096 3.6096 6.1838 6.1838 10.2061 10.2061 11.0595 11.0595 12.3444 12.3444 k = 0.4167 0.1443 0.6124 ( 1801 PWs) bands (ev): -4.9486 -4.9486 -3.3000 -3.3000 -3.1349 -3.1349 -2.6279 -2.6279 -2.5579 -2.5579 -2.3626 -2.3626 1.9579 1.9579 2.4028 2.4028 3.6993 3.6993 6.0900 6.0900 10.2618 10.2618 11.0917 11.0917 12.3938 12.3938 k = 0.4097 0.1564 0.6124 ( 1807 PWs) bands (ev): -4.9493 -4.9493 -3.2998 -3.2998 -3.1352 -3.1352 -2.6279 -2.6279 -2.5573 -2.5573 -2.3643 -2.3643 1.9449 1.9449 2.3918 2.3918 3.7834 3.7834 6.0015 6.0015 10.3047 10.3047 11.1402 11.1402 12.4365 12.4365 k = 0.4028 0.1684 0.6124 ( 1807 PWs) bands (ev): -4.9500 -4.9500 -3.2996 -3.2996 -3.1355 -3.1355 -2.6280 -2.6280 -2.5568 -2.5568 -2.3657 -2.3657 1.9341 1.9341 2.3828 2.3828 3.8593 3.8593 5.9215 5.9215 10.3354 10.3354 11.2008 11.2008 12.4717 12.4717 k = 0.3958 0.1804 0.6124 ( 1809 PWs) bands (ev): -4.9505 -4.9505 -3.2995 -3.2995 -3.1357 -3.1357 -2.6280 -2.6280 -2.5563 -2.5563 -2.3668 -2.3668 1.9257 1.9257 2.3757 2.3757 3.9237 3.9237 5.8534 5.8534 10.3559 10.3559 11.2664 11.2664 12.4979 12.4979 k = 0.3889 0.1925 0.6124 ( 1812 PWs) bands (ev): -4.9508 -4.9508 -3.2994 -3.2994 -3.1359 -3.1359 -2.6280 -2.6280 -2.5560 -2.5560 -2.3677 -2.3677 1.9197 1.9197 2.3707 2.3707 3.9733 3.9733 5.8010 5.8010 10.3684 10.3684 11.3271 11.3271 12.5072 12.5072 k = 0.3819 0.2045 0.6124 ( 1816 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1359 -3.1359 -2.6280 -2.6280 -2.5558 -2.5558 -2.3682 -2.3682 1.9160 1.9160 2.3676 2.3676 4.0047 4.0047 5.7678 5.7678 10.3751 10.3751 11.3712 11.3712 12.4767 12.4767 k = 0.3750 0.2165 0.6124 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.3750 0.2165 0.6124 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.3678 0.2123 0.6006 ( 1814 PWs) bands (ev): -4.9452 -4.9452 -3.3003 -3.3003 -3.1411 -3.1411 -2.6297 -2.6297 -2.5572 -2.5572 -2.3795 -2.3795 1.8570 1.8570 2.4005 2.4005 4.0644 4.0644 5.8612 5.8612 10.3739 10.3739 11.2672 11.2672 12.4566 12.4566 k = 0.3606 0.2082 0.5888 ( 1808 PWs) bands (ev): -4.9398 -4.9398 -3.3014 -3.3014 -3.1464 -3.1464 -2.6314 -2.6314 -2.5587 -2.5587 -2.3908 -2.3908 1.8010 1.8010 2.4393 2.4393 4.1150 4.1150 5.9652 5.9652 10.3524 10.3524 11.1479 11.1479 12.3691 12.3691 k = 0.3534 0.2040 0.5770 ( 1806 PWs) bands (ev): -4.9349 -4.9349 -3.3026 -3.3026 -3.1521 -3.1521 -2.6332 -2.6332 -2.5601 -2.5601 -2.4024 -2.4024 1.7482 1.7482 2.4817 2.4817 4.1672 4.1672 6.0685 6.0685 10.3138 10.3138 11.0299 11.0299 12.2802 12.2802 k = 0.3462 0.1999 0.5653 ( 1806 PWs) bands (ev): -4.9307 -4.9307 -3.3037 -3.3037 -3.1580 -3.1580 -2.6350 -2.6350 -2.5615 -2.5615 -2.4141 -2.4141 1.6994 1.6994 2.5270 2.5270 4.2207 4.2207 6.1714 6.1714 10.2605 10.2605 10.9134 10.9134 12.1918 12.1918 k = 0.3389 0.1957 0.5535 ( 1798 PWs) bands (ev): -4.9272 -4.9272 -3.3048 -3.3048 -3.1641 -3.1641 -2.6369 -2.6369 -2.5628 -2.5628 -2.4258 -2.4258 1.6550 1.6550 2.5747 2.5747 4.2753 4.2753 6.2740 6.2740 10.1951 10.1951 10.7989 10.7989 12.1044 12.1044 k = 0.3317 0.1915 0.5417 ( 1798 PWs) bands (ev): -4.9246 -4.9246 -3.3059 -3.3059 -3.1704 -3.1704 -2.6387 -2.6387 -2.5642 -2.5642 -2.4374 -2.4374 1.6153 1.6153 2.6246 2.6246 4.3308 4.3308 6.3764 6.3764 10.1202 10.1202 10.6866 10.6866 12.0182 12.0182 k = 0.3245 0.1874 0.5299 ( 1798 PWs) bands (ev): -4.9231 -4.9231 -3.3070 -3.3070 -3.1770 -3.1770 -2.6405 -2.6405 -2.5655 -2.5655 -2.4490 -2.4490 1.5806 1.5806 2.6764 2.6764 4.3868 4.3868 6.4787 6.4787 10.0383 10.0383 10.5769 10.5769 11.9336 11.9336 k = 0.3173 0.1832 0.5182 ( 1796 PWs) bands (ev): -4.9227 -4.9227 -3.3080 -3.3080 -3.1837 -3.1837 -2.6423 -2.6423 -2.5668 -2.5668 -2.4603 -2.4603 1.5511 1.5511 2.7299 2.7299 4.4432 4.4432 6.5811 6.5811 9.9512 9.9512 10.4704 10.4704 11.8509 11.8509 k = 0.3101 0.1790 0.5064 ( 1806 PWs) bands (ev): -4.9235 -4.9235 -3.3090 -3.3090 -3.1905 -3.1905 -2.6440 -2.6440 -2.5681 -2.5681 -2.4713 -2.4713 1.5267 1.5267 2.7850 2.7850 4.4995 4.4995 6.6836 6.6836 9.8605 9.8605 10.3674 10.3674 11.7701 11.7701 k = 0.3029 0.1749 0.4946 ( 1806 PWs) bands (ev): -4.9255 -4.9255 -3.3100 -3.3100 -3.1974 -3.1974 -2.6457 -2.6457 -2.5693 -2.5693 -2.4819 -2.4819 1.5077 1.5077 2.8414 2.8414 4.5555 4.5555 6.7864 6.7864 9.7673 9.7673 10.2685 10.2685 11.6916 11.6916 k = 0.2957 0.1707 0.4828 ( 1806 PWs) bands (ev): -4.9290 -4.9290 -3.3109 -3.3109 -3.2043 -3.2043 -2.6473 -2.6473 -2.5706 -2.5706 -2.4921 -2.4921 1.4940 1.4940 2.8992 2.8992 4.6109 4.6109 6.8895 6.8895 9.6725 9.6725 10.1744 10.1744 11.6156 11.6156 k = 0.2885 0.1665 0.4711 ( 1814 PWs) bands (ev): -4.9339 -4.9339 -3.3117 -3.3117 -3.2111 -3.2111 -2.6488 -2.6488 -2.5720 -2.5720 -2.5017 -2.5017 1.4857 1.4857 2.9581 2.9581 4.6653 4.6653 6.9929 6.9929 9.5768 9.5768 10.0857 10.0857 11.5423 11.5423 k = 0.2812 0.1624 0.4593 ( 1814 PWs) bands (ev): -4.9404 -4.9404 -3.3125 -3.3125 -3.2179 -3.2179 -2.6502 -2.6502 -2.5733 -2.5733 -2.5108 -2.5108 1.4828 1.4828 3.0180 3.0180 4.7184 4.7184 7.0965 7.0965 9.4807 9.4807 10.0030 10.0030 11.4719 11.4719 k = 0.2740 0.1582 0.4475 ( 1812 PWs) bands (ev): -4.9483 -4.9483 -3.3132 -3.3132 -3.2246 -3.2246 -2.6514 -2.6514 -2.5748 -2.5748 -2.5193 -2.5193 1.4853 1.4853 3.0788 3.0788 4.7697 4.7697 7.2004 7.2004 9.3846 9.3846 9.9271 9.9271 11.4046 11.4046 k = 0.2668 0.1541 0.4357 ( 1816 PWs) bands (ev): -4.9578 -4.9578 -3.3138 -3.3138 -3.2310 -3.2310 -2.6525 -2.6525 -2.5763 -2.5763 -2.5271 -2.5271 1.4931 1.4931 3.1403 3.1403 4.8189 4.8189 7.3042 7.3042 9.2890 9.2890 9.8586 9.8586 11.3405 11.3405 k = 0.2596 0.1499 0.4240 ( 1814 PWs) bands (ev): -4.9689 -4.9689 -3.3143 -3.3143 -3.2372 -3.2372 -2.6535 -2.6535 -2.5778 -2.5778 -2.5343 -2.5343 1.5062 1.5062 3.2023 3.2023 4.8656 4.8656 7.4075 7.4075 9.1944 9.1944 9.7980 9.7980 11.2799 11.2799 k = 0.2524 0.1457 0.4122 ( 1814 PWs) bands (ev): -4.9815 -4.9815 -3.3147 -3.3147 -3.2432 -3.2432 -2.6542 -2.6542 -2.5795 -2.5795 -2.5408 -2.5408 1.5246 1.5246 3.2648 3.2648 4.9095 4.9095 7.5098 7.5098 9.1017 9.1017 9.7459 9.7459 11.2229 11.2229 k = 0.2452 0.1416 0.4004 ( 1821 PWs) bands (ev): -4.9956 -4.9956 -3.3150 -3.3150 -3.2488 -3.2488 -2.6548 -2.6548 -2.5813 -2.5813 -2.5466 -2.5466 1.5481 1.5481 3.3275 3.3275 4.9502 4.9502 7.6098 7.6098 9.0122 9.0122 9.7029 9.7029 11.1698 11.1698 k = 0.2380 0.1374 0.3886 ( 1821 PWs) bands (ev): -5.0110 -5.0110 -3.3152 -3.3152 -3.2542 -3.2542 -2.6551 -2.6551 -2.5832 -2.5832 -2.5518 -2.5518 1.5768 1.5768 3.3904 3.3904 4.9874 4.9874 7.7059 7.7059 8.9276 8.9276 9.6691 9.6691 11.1206 11.1206 k = 0.2308 0.1332 0.3768 ( 1829 PWs) bands (ev): -5.0279 -5.0279 -3.3153 -3.3153 -3.2591 -3.2591 -2.6552 -2.6552 -2.5852 -2.5852 -2.5563 -2.5563 1.6105 1.6105 3.4532 3.4532 5.0209 5.0209 7.7949 7.7949 8.8511 8.8511 9.6451 9.6451 11.0756 11.0756 k = 0.2236 0.1291 0.3651 ( 1831 PWs) bands (ev): -5.0460 -5.0460 -3.3154 -3.3154 -3.2637 -3.2637 -2.6552 -2.6552 -2.5873 -2.5873 -2.5602 -2.5602 1.6492 1.6492 3.5157 3.5157 5.0504 5.0504 7.8721 7.8721 8.7878 8.7878 9.6310 9.6310 11.0349 11.0349 k = 0.2163 0.1249 0.3533 ( 1831 PWs) bands (ev): -5.0652 -5.0652 -3.3153 -3.3153 -3.2679 -3.2679 -2.6548 -2.6548 -2.5894 -2.5894 -2.5636 -2.5636 1.6928 1.6928 3.5778 3.5778 5.0758 5.0758 7.9298 7.9298 8.7452 8.7452 9.6270 9.6270 10.9987 10.9987 k = 0.2091 0.1207 0.3415 ( 1841 PWs) bands (ev): -5.0854 -5.0854 -3.3151 -3.3151 -3.2717 -3.2717 -2.6543 -2.6543 -2.5915 -2.5915 -2.5666 -2.5666 1.7411 1.7411 3.6393 3.6393 5.0970 5.0970 7.9590 7.9590 8.7323 8.7323 9.6332 9.6332 10.9672 10.9672 k = 0.2019 0.1166 0.3297 ( 1849 PWs) bands (ev): -5.1066 -5.1066 -3.3148 -3.3148 -3.2752 -3.2752 -2.6536 -2.6536 -2.5936 -2.5936 -2.5692 -2.5692 1.7941 1.7941 3.7001 3.7001 5.1140 5.1140 7.9542 7.9542 8.7548 8.7548 9.6496 9.6496 10.9405 10.9405 k = 0.1947 0.1124 0.3180 ( 1841 PWs) bands (ev): -5.1285 -5.1285 -3.3144 -3.3144 -3.2783 -3.2783 -2.6526 -2.6526 -2.5956 -2.5956 -2.5715 -2.5715 1.8517 1.8517 3.7598 3.7598 5.1269 5.1269 7.9175 7.9175 8.8104 8.8104 9.6761 9.6761 10.9187 10.9187 k = 0.1875 0.1083 0.3062 ( 1835 PWs) bands (ev): -5.1510 -5.1510 -3.3140 -3.3140 -3.2811 -3.2811 -2.6515 -2.6515 -2.5975 -2.5975 -2.5735 -2.5735 1.9137 1.9137 3.8184 3.8184 5.1359 5.1359 7.8566 7.8566 8.8913 8.8913 9.7127 9.7127 10.9022 10.9022 k = 0.1803 0.1041 0.2944 ( 1835 PWs) bands (ev): -5.1740 -5.1740 -3.3134 -3.3134 -3.2835 -3.2835 -2.6501 -2.6501 -2.5992 -2.5992 -2.5754 -2.5754 1.9800 1.9800 3.8755 3.8755 5.1412 5.1412 7.7796 7.7796 8.9895 8.9895 9.7590 9.7590 10.8909 10.8909 k = 0.1731 0.0999 0.2826 ( 1831 PWs) bands (ev): -5.1973 -5.1973 -3.3128 -3.3128 -3.2857 -3.2857 -2.6486 -2.6486 -2.6008 -2.6008 -2.5771 -2.5771 2.0506 2.0506 3.9311 3.9311 5.1432 5.1432 7.6918 7.6918 9.0993 9.0993 9.8148 9.8148 10.8850 10.8850 k = 0.1659 0.0958 0.2709 ( 1825 PWs) bands (ev): -5.2209 -5.2209 -3.3121 -3.3121 -3.2876 -3.2876 -2.6470 -2.6470 -2.6023 -2.6023 -2.5787 -2.5787 2.1252 2.1252 3.9848 3.9848 5.1421 5.1421 7.5969 7.5969 9.2172 9.2172 9.8799 9.8799 10.8847 10.8847 k = 0.1587 0.0916 0.2591 ( 1829 PWs) bands (ev): -5.2444 -5.2444 -3.3114 -3.3114 -3.2892 -3.2892 -2.6452 -2.6452 -2.6036 -2.6036 -2.5801 -2.5801 2.2038 2.2038 4.0365 4.0365 5.1384 5.1384 7.4968 7.4968 9.3407 9.3407 9.9538 9.9538 10.8901 10.8901 k = 0.1514 0.0874 0.2473 ( 1829 PWs) bands (ev): -5.2679 -5.2679 -3.3106 -3.3106 -3.2907 -3.2907 -2.6433 -2.6433 -2.6047 -2.6047 -2.5815 -2.5815 2.2861 2.2861 4.0860 4.0860 5.1326 5.1326 7.3929 7.3929 9.4685 9.4685 10.0361 10.0361 10.9012 10.9012 k = 0.1442 0.0833 0.2355 ( 1833 PWs) bands (ev): -5.2912 -5.2912 -3.3098 -3.3098 -3.2919 -3.2919 -2.6413 -2.6413 -2.6057 -2.6057 -2.5828 -2.5828 2.3721 2.3721 4.1330 4.1330 5.1250 5.1250 7.2859 7.2859 9.5996 9.5996 10.1265 10.1265 10.9183 10.9183 k = 0.1370 0.0791 0.2238 ( 1825 PWs) bands (ev): -5.3141 -5.3141 -3.3090 -3.3090 -3.2930 -3.2930 -2.6393 -2.6393 -2.6066 -2.6066 -2.5840 -2.5840 2.4616 2.4616 4.1773 4.1773 5.1163 5.1163 7.1764 7.1764 9.7331 9.7331 10.2244 10.2244 10.9414 10.9414 k = 0.1298 0.0749 0.2120 ( 1837 PWs) bands (ev): -5.3365 -5.3365 -3.3081 -3.3081 -3.2939 -3.2939 -2.6371 -2.6371 -2.6074 -2.6074 -2.5852 -2.5852 2.5544 2.5544 4.2188 4.2188 5.1068 5.1068 7.0646 7.0646 9.8685 9.8685 10.3294 10.3294 10.9706 10.9706 k = 0.1226 0.0708 0.2002 ( 1839 PWs) bands (ev): -5.3584 -5.3584 -3.3072 -3.3072 -3.2946 -3.2946 -2.6350 -2.6350 -2.6081 -2.6081 -2.5863 -2.5863 2.6503 2.6503 4.2573 4.2573 5.0971 5.0971 6.9509 6.9509 10.0052 10.0052 10.4410 10.4410 11.0060 11.0060 k = 0.1154 0.0666 0.1884 ( 1835 PWs) bands (ev): -5.3795 -5.3795 -3.3064 -3.3064 -3.2953 -3.2953 -2.6329 -2.6329 -2.6086 -2.6086 -2.5873 -2.5873 2.7492 2.7492 4.2926 4.2926 5.0875 5.0875 6.8354 6.8354 10.1428 10.1428 10.5585 10.5585 11.0475 11.0475 k = 0.1082 0.0625 0.1766 ( 1831 PWs) bands (ev): -5.3999 -5.3999 -3.3055 -3.3055 -3.2958 -3.2958 -2.6307 -2.6307 -2.6091 -2.6091 -2.5882 -2.5882 2.8508 2.8508 4.3247 4.3247 5.0784 5.0784 6.7183 6.7183 10.2809 10.2809 10.6813 10.6813 11.0954 11.0954 k = 0.1010 0.0583 0.1649 ( 1831 PWs) bands (ev): -5.4194 -5.4194 -3.3047 -3.3047 -3.2963 -3.2963 -2.6286 -2.6286 -2.6095 -2.6095 -2.5891 -2.5891 2.9548 2.9548 4.3536 4.3536 5.0703 5.0703 6.5997 6.5997 10.4189 10.4189 10.8087 10.8087 11.1497 11.1497 k = 0.0938 0.0541 0.1531 ( 1835 PWs) bands (ev): -5.4379 -5.4379 -3.3039 -3.3039 -3.2967 -3.2967 -2.6266 -2.6266 -2.6099 -2.6099 -2.5899 -2.5899 3.0610 3.0610 4.3793 4.3793 5.0633 5.0633 6.4797 6.4797 10.5563 10.5563 10.9398 10.9398 11.2105 11.2105 k = 0.0865 0.0500 0.1413 ( 1837 PWs) bands (ev): -5.4553 -5.4553 -3.3031 -3.3031 -3.2970 -3.2970 -2.6246 -2.6246 -2.6102 -2.6102 -2.5907 -2.5907 3.1691 3.1691 4.4019 4.4019 5.0575 5.0575 6.3585 6.3585 10.6925 10.6925 11.0735 11.0735 11.2781 11.2781 k = 0.0793 0.0458 0.1295 ( 1841 PWs) bands (ev): -5.4716 -5.4716 -3.3024 -3.3024 -3.2972 -3.2972 -2.6227 -2.6227 -2.6104 -2.6104 -2.5913 -2.5913 3.2786 3.2786 4.4218 4.4218 5.0532 5.0532 6.2363 6.2363 10.8269 10.8269 11.2081 11.2081 11.3530 11.3530 k = 0.0721 0.0416 0.1178 ( 1837 PWs) bands (ev): -5.4867 -5.4867 -3.3017 -3.3017 -3.2974 -3.2974 -2.6209 -2.6209 -2.6106 -2.6106 -2.5920 -2.5920 3.3890 3.3890 4.4394 4.4394 5.0503 5.0503 6.1132 6.1132 10.9585 10.9585 11.3406 11.3406 11.4371 11.4371 k = 0.0649 0.0375 0.1060 ( 1837 PWs) bands (ev): -5.5005 -5.5005 -3.3010 -3.3010 -3.2976 -3.2976 -2.6192 -2.6192 -2.6108 -2.6108 -2.5925 -2.5925 3.4997 3.4997 4.4554 4.4554 5.0486 5.0486 5.9897 5.9897 11.0866 11.0866 11.4639 11.4639 11.5357 11.5357 k = 0.0577 0.0333 0.0942 ( 1835 PWs) bands (ev): -5.5131 -5.5131 -3.3004 -3.3004 -3.2978 -3.2978 -2.6177 -2.6177 -2.6110 -2.6110 -2.5930 -2.5930 3.6097 3.6097 4.4707 4.4707 5.0480 5.0480 5.8659 5.8659 11.2103 11.2103 11.5718 11.5718 11.6525 11.6525 k = 0.0505 0.0291 0.0824 ( 1831 PWs) bands (ev): -5.5242 -5.5242 -3.2999 -3.2999 -3.2979 -3.2979 -2.6163 -2.6163 -2.6111 -2.6111 -2.5934 -2.5934 3.7177 3.7177 4.4864 4.4864 5.0482 5.0482 5.7423 5.7423 11.3286 11.3286 11.6714 11.6714 11.7771 11.7771 k = 0.0433 0.0250 0.0707 ( 1829 PWs) bands (ev): -5.5340 -5.5340 -3.2995 -3.2995 -3.2980 -3.2980 -2.6150 -2.6150 -2.6112 -2.6112 -2.5938 -2.5938 3.8218 3.8218 4.5043 4.5043 5.0491 5.0491 5.6196 5.6196 11.4408 11.4408 11.7687 11.7687 11.8984 11.8984 k = 0.0361 0.0208 0.0589 ( 1825 PWs) bands (ev): -5.5423 -5.5423 -3.2991 -3.2991 -3.2980 -3.2980 -2.6140 -2.6140 -2.6113 -2.6113 -2.5941 -2.5941 3.9192 3.9192 4.5266 4.5266 5.0504 5.0504 5.4987 5.4987 11.5461 11.5461 11.8638 11.8638 12.0083 12.0083 k = 0.0288 0.0167 0.0471 ( 1825 PWs) bands (ev): -5.5492 -5.5492 -3.2987 -3.2987 -3.2981 -3.2981 -2.6131 -2.6131 -2.6114 -2.6114 -2.5943 -2.5943 4.0060 4.0060 4.5561 4.5561 5.0517 5.0517 5.3809 5.3809 11.6436 11.6436 11.9545 11.9545 12.0967 12.0967 k = 0.0216 0.0125 0.0353 ( 1829 PWs) bands (ev): -5.5545 -5.5545 -3.2985 -3.2985 -3.2981 -3.2981 -2.6124 -2.6124 -2.6114 -2.6114 -2.5945 -2.5945 4.0775 4.0775 4.5952 4.5952 5.0530 5.0530 5.2687 5.2687 11.7314 11.7314 12.0364 12.0364 12.1488 12.1488 k = 0.0144 0.0083 0.0236 ( 1829 PWs) bands (ev): -5.5583 -5.5583 -3.2983 -3.2983 -3.2981 -3.2981 -2.6119 -2.6119 -2.6115 -2.6115 -2.5946 -2.5946 4.1297 4.1297 4.6433 4.6433 5.0541 5.0541 5.1672 5.1672 11.8060 11.8060 12.1016 12.1016 12.1591 12.1591 k = 0.0072 0.0042 0.0118 ( 1835 PWs) bands (ev): -5.5606 -5.5606 -3.2982 -3.2982 -3.2982 -3.2982 -2.6116 -2.6116 -2.6115 -2.6115 -2.5947 -2.5947 4.1608 4.1608 4.6908 4.6908 5.0548 5.0548 5.0878 5.0878 11.8602 11.8602 12.1354 12.1354 12.1496 12.1496 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -5.5614 -5.5614 -3.2982 -3.2982 -3.2982 -3.2982 -2.6115 -2.6115 -2.6115 -2.6115 -2.5947 -2.5947 4.1711 4.1711 4.7131 4.7131 5.0550 5.0550 5.0550 5.0550 11.8810 11.8810 12.1423 12.1423 12.1423 12.1423 k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -5.5614 -5.5614 -3.2982 -3.2982 -3.2982 -3.2982 -2.6115 -2.6115 -2.6115 -2.6115 -2.5947 -2.5947 4.1711 4.1711 4.7131 4.7131 5.0550 5.0550 5.0550 5.0550 11.8810 11.8810 12.1423 12.1423 12.1423 12.1423 k = 0.0119 0.0069 0.0049 ( 1834 PWs) bands (ev): -5.5606 -5.5606 -3.2982 -3.2982 -3.2982 -3.2982 -2.6116 -2.6116 -2.6115 -2.6115 -2.5947 -2.5947 4.1606 4.1606 4.6904 4.6904 5.0552 5.0552 5.0881 5.0881 11.8596 11.8596 12.1392 12.1392 12.1451 12.1451 k = 0.0238 0.0137 0.0097 ( 1828 PWs) bands (ev): -5.5583 -5.5583 -3.2983 -3.2983 -3.2981 -3.2981 -2.6119 -2.6119 -2.6115 -2.6115 -2.5946 -2.5946 4.1285 4.1285 4.6425 4.6425 5.0558 5.0558 5.1675 5.1675 11.8034 11.8034 12.1180 12.1180 12.1284 12.1284 k = 0.0357 0.0206 0.0146 ( 1828 PWs) bands (ev): -5.5543 -5.5543 -3.2985 -3.2985 -3.2981 -3.2981 -2.6124 -2.6124 -2.6114 -2.6114 -2.5945 -2.5945 4.0741 4.0741 4.5950 4.5950 5.0569 5.0569 5.2685 5.2685 11.7250 11.7250 12.0528 12.0528 12.1060 12.1060 k = 0.0476 0.0275 0.0194 ( 1828 PWs) bands (ev): -5.5489 -5.5489 -3.2987 -3.2987 -3.2981 -3.2981 -2.6131 -2.6131 -2.6114 -2.6114 -2.5943 -2.5943 3.9990 3.9990 4.5582 4.5582 5.0584 5.0584 5.3793 5.3793 11.6323 11.6323 11.9714 11.9714 12.0669 12.0669 k = 0.0595 0.0344 0.0243 ( 1822 PWs) bands (ev): -5.5419 -5.5419 -3.2990 -3.2990 -3.2981 -3.2981 -2.6140 -2.6140 -2.6114 -2.6114 -2.5941 -2.5941 3.9071 3.9071 4.5329 4.5329 5.0603 5.0603 5.4948 5.4948 11.5301 11.5301 11.8803 11.8803 12.0083 12.0083 k = 0.0714 0.0412 0.0292 ( 1823 PWs) bands (ev): -5.5333 -5.5333 -3.2994 -3.2994 -3.2980 -3.2980 -2.6150 -2.6150 -2.6113 -2.6113 -2.5938 -2.5938 3.8035 3.8035 4.5167 4.5167 5.0626 5.0626 5.6125 5.6125 11.4216 11.4216 11.7825 11.7825 11.9322 11.9322 k = 0.0833 0.0481 0.0340 ( 1829 PWs) bands (ev): -5.5233 -5.5233 -3.2999 -3.2999 -3.2980 -3.2980 -2.6163 -2.6163 -2.6112 -2.6112 -2.5934 -2.5934 3.6922 3.6922 4.5069 4.5069 5.0653 5.0653 5.7309 5.7309 11.3091 11.3091 11.6796 11.6796 11.8425 11.8425 k = 0.0952 0.0550 0.0389 ( 1835 PWs) bands (ev): -5.5119 -5.5119 -3.3004 -3.3004 -3.2980 -3.2980 -2.6178 -2.6178 -2.6112 -2.6112 -2.5930 -2.5930 3.5759 3.5759 4.5016 4.5016 5.0685 5.0685 5.8491 5.8491 11.1942 11.1942 11.5731 11.5731 11.7435 11.7435 k = 0.1071 0.0619 0.0437 ( 1835 PWs) bands (ev): -5.4990 -5.4990 -3.3010 -3.3010 -3.2980 -3.2980 -2.6194 -2.6194 -2.6111 -2.6111 -2.5926 -2.5926 3.4568 3.4568 4.4995 4.4995 5.0721 5.0721 5.9664 5.9664 11.0781 11.0781 11.4641 11.4641 11.6383 11.6383 k = 0.1190 0.0687 0.0486 ( 1835 PWs) bands (ev): -5.4847 -5.4847 -3.3017 -3.3017 -3.2979 -3.2979 -2.6211 -2.6211 -2.6110 -2.6110 -2.5921 -2.5921 3.3360 3.3360 4.4996 4.4996 5.0761 5.0761 6.0823 6.0823 10.9620 10.9620 11.3535 11.3535 11.5292 11.5292 k = 0.1310 0.0756 0.0535 ( 1835 PWs) bands (ev): -5.4691 -5.4691 -3.3024 -3.3024 -3.2979 -3.2979 -2.6231 -2.6231 -2.6108 -2.6108 -2.5915 -2.5915 3.2145 3.2145 4.5014 4.5014 5.0806 5.0806 6.1962 6.1962 10.8464 10.8464 11.2421 11.2421 11.4180 11.4180 k = 0.1429 0.0825 0.0583 ( 1829 PWs) bands (ev): -5.4522 -5.4522 -3.3031 -3.3031 -3.2979 -3.2979 -2.6251 -2.6251 -2.6107 -2.6107 -2.5910 -2.5910 3.0930 3.0930 4.5047 4.5047 5.0855 5.0855 6.3078 6.3078 10.7319 10.7319 11.1306 11.1306 11.3058 11.3058 k = 0.1548 0.0894 0.0632 ( 1829 PWs) bands (ev): -5.4341 -5.4341 -3.3040 -3.3040 -3.2979 -3.2979 -2.6273 -2.6273 -2.6105 -2.6105 -2.5904 -2.5904 2.9720 2.9720 4.5090 4.5090 5.0908 5.0908 6.4167 6.4167 10.6192 10.6192 11.0195 11.0195 11.1935 11.1935 k = 0.1667 0.0962 0.0680 ( 1820 PWs) bands (ev): -5.4149 -5.4149 -3.3048 -3.3048 -3.2979 -3.2979 -2.6297 -2.6297 -2.6104 -2.6104 -2.5897 -2.5897 2.8519 2.8519 4.5142 4.5142 5.0965 5.0965 6.5226 6.5226 10.5084 10.5084 10.9092 10.9092 11.0818 11.0818 k = 0.1786 0.1031 0.0729 ( 1820 PWs) bands (ev): -5.3946 -5.3946 -3.3058 -3.3058 -3.2979 -3.2979 -2.6321 -2.6321 -2.6102 -2.6102 -2.5891 -2.5891 2.7330 2.7330 4.5202 4.5202 5.1026 5.1026 6.6251 6.6251 10.4000 10.4000 10.8002 10.8002 10.9712 10.9712 k = 0.1905 0.1100 0.0778 ( 1826 PWs) bands (ev): -5.3732 -5.3732 -3.3067 -3.3067 -3.2979 -3.2979 -2.6346 -2.6346 -2.6099 -2.6099 -2.5884 -2.5884 2.6157 2.6157 4.5269 4.5269 5.1090 5.1090 6.7241 6.7241 10.2942 10.2942 10.6928 10.6928 10.8623 10.8623 k = 0.2024 0.1168 0.0826 ( 1841 PWs) bands (ev): -5.3510 -5.3510 -3.3077 -3.3077 -3.2980 -3.2980 -2.6372 -2.6372 -2.6097 -2.6097 -2.5877 -2.5877 2.5001 2.5001 4.5342 4.5342 5.1159 5.1159 6.8192 6.8192 10.1913 10.1913 10.5873 10.5873 10.7553 10.7553 k = 0.2143 0.1237 0.0875 ( 1832 PWs) bands (ev): -5.3279 -5.3279 -3.3088 -3.3088 -3.2980 -3.2980 -2.6398 -2.6398 -2.6095 -2.6095 -2.5870 -2.5870 2.3867 2.3867 4.5420 4.5420 5.1231 5.1231 6.9102 6.9102 10.0913 10.0913 10.4840 10.4840 10.6506 10.6506 k = 0.2262 0.1306 0.0923 ( 1832 PWs) bands (ev): -5.3041 -5.3041 -3.3098 -3.3098 -3.2981 -3.2981 -2.6425 -2.6425 -2.6092 -2.6092 -2.5863 -2.5863 2.2755 2.2755 4.5502 4.5502 5.1306 5.1306 6.9969 6.9969 9.9946 9.9946 10.3831 10.3831 10.5485 10.5485 k = 0.2381 0.1375 0.0972 ( 1832 PWs) bands (ev): -5.2797 -5.2797 -3.3109 -3.3109 -3.2982 -3.2982 -2.6453 -2.6453 -2.6089 -2.6089 -2.5856 -2.5856 2.1668 2.1668 4.5588 4.5588 5.1384 5.1384 7.0793 7.0793 9.9012 9.9012 10.2847 10.2847 10.4491 10.4491 k = 0.2500 0.1443 0.1021 ( 1829 PWs) bands (ev): -5.2547 -5.2547 -3.3120 -3.3120 -3.2983 -3.2983 -2.6481 -2.6481 -2.6086 -2.6086 -2.5849 -2.5849 2.0609 2.0609 4.5677 4.5677 5.1465 5.1465 7.1570 7.1570 9.8113 9.8113 10.1892 10.1892 10.3526 10.3526 k = 0.2619 0.1512 0.1069 ( 1829 PWs) bands (ev): -5.2294 -5.2294 -3.3131 -3.3131 -3.2984 -3.2984 -2.6508 -2.6508 -2.6083 -2.6083 -2.5842 -2.5842 1.9579 1.9579 4.5769 4.5769 5.1548 5.1548 7.2302 7.2302 9.7251 9.7251 10.0966 10.0966 10.2594 10.2594 k = 0.2738 0.1581 0.1118 ( 1829 PWs) bands (ev): -5.2039 -5.2039 -3.3143 -3.3143 -3.2986 -3.2986 -2.6536 -2.6536 -2.6079 -2.6079 -2.5835 -2.5835 1.8580 1.8580 4.5863 4.5863 5.1633 5.1633 7.2986 7.2986 9.6427 9.6427 10.0071 10.0071 10.1694 10.1694 k = 0.2857 0.1650 0.1166 ( 1841 PWs) bands (ev): -5.1782 -5.1782 -3.3154 -3.3154 -3.2988 -3.2988 -2.6563 -2.6563 -2.6076 -2.6076 -2.5829 -2.5829 1.7616 1.7616 4.5957 4.5957 5.1720 5.1720 7.3624 7.3624 9.5641 9.5641 9.9208 9.9208 10.0829 10.0829 k = 0.2976 0.1718 0.1215 ( 1841 PWs) bands (ev): -5.1525 -5.1525 -3.3165 -3.3165 -3.2990 -3.2990 -2.6590 -2.6590 -2.6073 -2.6073 -2.5823 -2.5823 1.6687 1.6687 4.6053 4.6053 5.1807 5.1807 7.4216 7.4216 9.4895 9.4895 9.8379 9.8379 10.0001 10.0001 k = 0.3095 0.1787 0.1264 ( 1841 PWs) bands (ev): -5.1270 -5.1270 -3.3176 -3.3176 -3.2992 -3.2992 -2.6617 -2.6617 -2.6069 -2.6069 -2.5817 -2.5817 1.5797 1.5797 4.6148 4.6148 5.1894 5.1894 7.4762 7.4762 9.4191 9.4191 9.7585 9.7585 9.9210 9.9210 k = 0.3214 0.1856 0.1312 ( 1841 PWs) bands (ev): -5.1019 -5.1019 -3.3186 -3.3186 -3.2994 -3.2994 -2.6643 -2.6643 -2.6066 -2.6066 -2.5812 -2.5812 1.4946 1.4946 4.6243 4.6243 5.1982 5.1982 7.5264 7.5264 9.3528 9.3528 9.6827 9.6827 9.8459 9.8459 k = 0.3333 0.1925 0.1361 ( 1853 PWs) bands (ev): -5.0773 -5.0773 -3.3197 -3.3197 -3.2997 -3.2997 -2.6668 -2.6668 -2.6062 -2.6062 -2.5807 -2.5807 1.4138 1.4138 4.6336 4.6336 5.2068 5.2068 7.5722 7.5722 9.2908 9.2908 9.6106 9.6106 9.7749 9.7749 k = 0.3452 0.1993 0.1409 ( 1838 PWs) bands (ev): -5.0533 -5.0533 -3.3207 -3.3207 -3.3000 -3.3000 -2.6692 -2.6692 -2.6059 -2.6059 -2.5802 -2.5802 1.3374 1.3374 4.6428 4.6428 5.2153 5.2153 7.6139 7.6139 9.2333 9.2333 9.5424 9.5424 9.7080 9.7080 k = 0.3571 0.2062 0.1458 ( 1838 PWs) bands (ev): -5.0302 -5.0302 -3.3216 -3.3216 -3.3002 -3.3002 -2.6716 -2.6716 -2.6055 -2.6055 -2.5798 -2.5798 1.2657 1.2657 4.6516 4.6516 5.2235 5.2235 7.6515 7.6515 9.1802 9.1802 9.4781 9.4781 9.6455 9.6455 k = 0.3690 0.2131 0.1507 ( 1838 PWs) bands (ev): -5.0081 -5.0081 -3.3226 -3.3226 -3.3005 -3.3005 -2.6738 -2.6738 -2.6052 -2.6052 -2.5794 -2.5794 1.1988 1.1988 4.6600 4.6600 5.2315 5.2315 7.6853 7.6853 9.1316 9.1316 9.4179 9.4179 9.5874 9.5874 k = 0.3810 0.2199 0.1555 ( 1838 PWs) bands (ev): -4.9871 -4.9871 -3.3234 -3.3234 -3.3008 -3.3008 -2.6759 -2.6759 -2.6049 -2.6049 -2.5791 -2.5791 1.1369 1.1369 4.6681 4.6681 5.2390 5.2390 7.7155 7.7155 9.0876 9.0876 9.3620 9.3620 9.5340 9.5340 k = 0.3929 0.2268 0.1604 ( 1832 PWs) bands (ev): -4.9676 -4.9676 -3.3242 -3.3242 -3.3011 -3.3011 -2.6778 -2.6778 -2.6046 -2.6046 -2.5788 -2.5788 1.0803 1.0803 4.6756 4.6756 5.2462 5.2462 7.7421 7.7421 9.0482 9.0482 9.3104 9.3104 9.4852 9.4852 k = 0.4048 0.2337 0.1652 ( 1832 PWs) bands (ev): -4.9495 -4.9495 -3.3249 -3.3249 -3.3013 -3.3013 -2.6795 -2.6795 -2.6044 -2.6044 -2.5785 -2.5785 1.0291 1.0291 4.6825 4.6825 5.2528 5.2528 7.7654 7.7654 9.0135 9.0135 9.2632 9.2632 9.4412 9.4412 k = 0.4167 0.2406 0.1701 ( 1832 PWs) bands (ev): -4.9332 -4.9332 -3.3256 -3.3256 -3.3016 -3.3016 -2.6811 -2.6811 -2.6041 -2.6041 -2.5783 -2.5783 0.9834 0.9834 4.6888 4.6888 5.2588 5.2588 7.7856 7.7856 8.9834 8.9834 9.2208 9.2208 9.4021 9.4021 k = 0.4286 0.2474 0.1750 ( 1835 PWs) bands (ev): -4.9187 -4.9187 -3.3262 -3.3262 -3.3018 -3.3018 -2.6825 -2.6825 -2.6039 -2.6039 -2.5781 -2.5781 0.9435 0.9435 4.6944 4.6944 5.2641 5.2641 7.8027 7.8027 8.9578 8.9578 9.1833 9.1833 9.3681 9.3681 k = 0.4405 0.2543 0.1798 ( 1823 PWs) bands (ev): -4.9062 -4.9062 -3.3266 -3.3266 -3.3020 -3.3020 -2.6838 -2.6838 -2.6037 -2.6037 -2.5780 -2.5780 0.9095 0.9095 4.6993 4.6993 5.2688 5.2688 7.8169 7.8169 8.9366 8.9366 9.1508 9.1508 9.3391 9.3391 k = 0.4524 0.2612 0.1847 ( 1823 PWs) bands (ev): -4.8957 -4.8957 -3.3271 -3.3271 -3.3022 -3.3022 -2.6848 -2.6848 -2.6036 -2.6036 -2.5778 -2.5778 0.8815 0.8815 4.7033 4.7033 5.2727 5.2727 7.8284 7.8284 8.9196 8.9196 9.1238 9.1238 9.3153 9.3153 k = 0.4643 0.2681 0.1895 ( 1826 PWs) bands (ev): -4.8875 -4.8875 -3.3274 -3.3274 -3.3023 -3.3023 -2.6856 -2.6856 -2.6034 -2.6034 -2.5777 -2.5777 0.8596 0.8596 4.7065 4.7065 5.2758 5.2758 7.8372 7.8372 8.9068 8.9068 9.1023 9.1023 9.2967 9.2967 k = 0.4762 0.2749 0.1944 ( 1817 PWs) bands (ev): -4.8816 -4.8816 -3.3276 -3.3276 -3.3024 -3.3024 -2.6861 -2.6861 -2.6033 -2.6033 -2.5777 -2.5777 0.8439 0.8439 4.7088 4.7088 5.2780 5.2780 7.8435 7.8435 8.8978 8.8978 9.0867 9.0867 9.2834 9.2834 k = 0.4881 0.2818 0.1993 ( 1811 PWs) bands (ev): -4.8780 -4.8780 -3.3277 -3.3277 -3.3025 -3.3025 -2.6865 -2.6865 -2.6033 -2.6033 -2.5776 -2.5776 0.8344 0.8344 4.7102 4.7102 5.2793 5.2793 7.8472 7.8472 8.8925 8.8925 9.0773 9.0773 9.2754 9.2754 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -4.8768 -4.8768 -3.3278 -3.3278 -3.3025 -3.3025 -2.6866 -2.6866 -2.6033 -2.6033 -2.5776 -2.5776 0.8313 0.8313 4.7106 4.7106 5.2798 5.2798 7.8484 7.8484 8.8908 8.8908 9.0741 9.0741 9.2727 9.2727 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -4.8768 -4.8768 -3.3278 -3.3278 -3.3025 -3.3025 -2.6866 -2.6866 -2.6033 -2.6033 -2.5776 -2.5776 0.8313 0.8313 4.7106 4.7106 5.2798 5.2798 7.8484 7.8484 8.8908 8.8908 9.0741 9.0741 9.2727 9.2727 k = 0.5042 0.2766 0.2109 ( 1811 PWs) bands (ev): -4.8769 -4.8769 -3.3275 -3.3275 -3.3023 -3.3023 -2.6863 -2.6863 -2.6031 -2.6031 -2.5776 -2.5776 0.8326 0.8326 4.7057 4.7057 5.2733 5.2733 7.8569 7.8569 8.8176 8.8176 9.1175 9.1175 9.3105 9.3105 k = 0.5083 0.2646 0.2177 ( 1820 PWs) bands (ev): -4.8773 -4.8773 -3.3268 -3.3268 -3.3015 -3.3015 -2.6855 -2.6855 -2.6025 -2.6025 -2.5775 -2.5775 0.8365 0.8365 4.6908 4.6908 5.2545 5.2545 7.8816 7.8816 8.6892 8.6892 9.1630 9.1630 9.4179 9.4179 k = 0.5125 0.2526 0.2245 ( 1822 PWs) bands (ev): -4.8781 -4.8781 -3.3257 -3.3257 -3.3003 -3.3003 -2.6841 -2.6841 -2.6015 -2.6015 -2.5773 -2.5773 0.8431 0.8431 4.6657 4.6657 5.2247 5.2247 7.9201 7.9201 8.5543 8.5543 9.1962 9.1962 9.5613 9.5613 k = 0.5167 0.2406 0.2313 ( 1820 PWs) bands (ev): -4.8791 -4.8791 -3.3243 -3.3243 -3.2984 -3.2984 -2.6822 -2.6822 -2.6001 -2.6001 -2.5770 -2.5770 0.8522 0.8522 4.6302 4.6302 5.1859 5.1859 7.9669 7.9669 8.4256 8.4256 9.2307 9.2307 9.7183 9.7183 k = 0.5208 0.2285 0.2381 ( 1814 PWs) bands (ev): -4.8803 -4.8803 -3.3227 -3.3227 -3.2957 -3.2957 -2.6799 -2.6799 -2.5983 -2.5983 -2.5767 -2.5767 0.8640 0.8640 4.5841 4.5841 5.1404 5.1404 8.0062 8.0062 8.3197 8.3197 9.2705 9.2705 9.8813 9.8813 k = 0.5250 0.2165 0.2449 ( 1822 PWs) bands (ev): -4.8818 -4.8818 -3.3211 -3.3211 -3.2923 -3.2923 -2.6772 -2.6772 -2.5959 -2.5959 -2.5762 -2.5762 0.8785 0.8785 4.5274 4.5274 5.0906 5.0906 7.9941 7.9941 8.2794 8.2794 9.3170 9.3170 10.0471 10.0471 k = 0.5292 0.2045 0.2518 ( 1822 PWs) bands (ev): -4.8836 -4.8836 -3.3195 -3.3195 -3.2880 -3.2880 -2.6742 -2.6742 -2.5930 -2.5930 -2.5756 -2.5756 0.8955 0.8955 4.4604 4.4604 5.0383 5.0383 7.9106 7.9106 8.3236 8.3236 9.3701 9.3701 10.2141 10.2141 k = 0.5333 0.1925 0.2586 ( 1824 PWs) bands (ev): -4.8855 -4.8855 -3.3181 -3.3181 -3.2829 -3.2829 -2.6709 -2.6709 -2.5895 -2.5895 -2.5748 -2.5748 0.9152 0.9152 4.3836 4.3836 4.9850 4.9850 7.7977 7.7977 8.4087 8.4087 9.4299 9.4299 10.3809 10.3809 k = 0.5375 0.1804 0.2654 ( 1822 PWs) bands (ev): -4.8877 -4.8877 -3.3168 -3.3168 -3.2770 -3.2770 -2.6675 -2.6675 -2.5856 -2.5856 -2.5736 -2.5736 0.9376 0.9376 4.2982 4.2982 4.9317 4.9317 7.6779 7.6779 8.5109 8.5109 9.4958 9.4958 10.5461 10.5461 k = 0.5417 0.1684 0.2722 ( 1818 PWs) bands (ev): -4.8900 -4.8900 -3.3157 -3.3157 -3.2704 -3.2704 -2.6641 -2.6641 -2.5816 -2.5816 -2.5716 -2.5716 0.9626 0.9626 4.2053 4.2053 4.8787 4.8787 7.5576 7.5576 8.6225 8.6225 9.5677 9.5677 10.7085 10.7085 k = 0.5458 0.1564 0.2790 ( 1816 PWs) bands (ev): -4.8925 -4.8925 -3.3146 -3.3146 -3.2633 -3.2633 -2.6608 -2.6608 -2.5783 -2.5783 -2.5680 -2.5680 0.9902 0.9902 4.1064 4.1064 4.8264 4.8264 7.4389 7.4389 8.7402 8.7402 9.6448 9.6448 10.8665 10.8665 k = 0.5500 0.1443 0.2858 ( 1820 PWs) bands (ev): -4.8952 -4.8952 -3.3136 -3.3136 -3.2558 -3.2558 -2.6576 -2.6576 -2.5761 -2.5761 -2.5622 -2.5622 1.0205 1.0205 4.0027 4.0027 4.7747 4.7747 7.3228 7.3228 8.8620 8.8620 9.7269 9.7269 11.0187 11.0187 k = 0.5542 0.1323 0.2926 ( 1810 PWs) bands (ev): -4.8979 -4.8979 -3.3126 -3.3126 -3.2479 -3.2479 -2.6547 -2.6547 -2.5746 -2.5746 -2.5548 -2.5548 1.0535 1.0535 3.8957 3.8957 4.7236 4.7236 7.2096 7.2096 8.9864 8.9864 9.8135 9.8135 11.1634 11.1634 k = 0.5583 0.1203 0.2994 ( 1812 PWs) bands (ev): -4.9008 -4.9008 -3.3117 -3.3117 -3.2397 -3.2397 -2.6519 -2.6519 -2.5733 -2.5733 -2.5461 -2.5461 1.0891 1.0891 3.7862 3.7862 4.6732 4.6732 7.0995 7.0995 9.1123 9.1123 9.9039 9.9039 11.2989 11.2989 k = 0.5625 0.1083 0.3062 ( 1814 PWs) bands (ev): -4.9037 -4.9037 -3.3108 -3.3108 -3.2314 -3.2314 -2.6494 -2.6494 -2.5722 -2.5722 -2.5363 -2.5363 1.1274 1.1274 3.6755 3.6755 4.6234 4.6234 6.9926 6.9926 9.2386 9.2386 9.9978 9.9978 11.4238 11.4238 k = 0.5667 0.0962 0.3130 ( 1812 PWs) bands (ev): -4.9067 -4.9067 -3.3099 -3.3099 -3.2231 -3.2231 -2.6470 -2.6470 -2.5711 -2.5711 -2.5257 -2.5257 1.1682 1.1682 3.5643 3.5643 4.5743 4.5743 6.8890 6.8890 9.3641 9.3641 10.0946 10.0946 11.5367 11.5367 k = 0.5708 0.0842 0.3198 ( 1814 PWs) bands (ev): -4.9097 -4.9097 -3.3091 -3.3091 -3.2148 -3.2148 -2.6450 -2.6450 -2.5700 -2.5700 -2.5144 -2.5144 1.2117 1.2117 3.4534 3.4534 4.5260 4.5260 6.7885 6.7885 9.4879 9.4879 10.1937 10.1937 11.6368 11.6368 k = 0.5750 0.0722 0.3266 ( 1816 PWs) bands (ev): -4.9128 -4.9128 -3.3082 -3.3082 -3.2066 -3.2066 -2.6430 -2.6430 -2.5688 -2.5688 -2.5025 -2.5025 1.2577 1.2577 3.3436 3.3436 4.4785 4.4785 6.6912 6.6912 9.6087 9.6087 10.2946 10.2946 11.7242 11.7242 k = 0.5792 0.0601 0.3334 ( 1818 PWs) bands (ev): -4.9158 -4.9158 -3.3074 -3.3074 -3.1985 -3.1985 -2.6413 -2.6413 -2.5677 -2.5677 -2.4901 -2.4901 1.3063 1.3063 3.2354 3.2354 4.4320 4.4320 6.5971 6.5971 9.7253 9.7253 10.3965 10.3965 11.7996 11.7996 k = 0.5833 0.0481 0.3402 ( 1822 PWs) bands (ev): -4.9189 -4.9189 -3.3065 -3.3065 -3.1907 -3.1907 -2.6397 -2.6397 -2.5665 -2.5665 -2.4774 -2.4774 1.3572 1.3572 3.1296 3.1296 4.3866 4.3866 6.5060 6.5060 9.8364 9.8364 10.4988 10.4988 11.8646 11.8646 k = 0.5875 0.0361 0.3470 ( 1819 PWs) bands (ev): -4.9221 -4.9221 -3.3057 -3.3057 -3.1833 -3.1833 -2.6382 -2.6382 -2.5654 -2.5654 -2.4645 -2.4645 1.4105 1.4105 3.0266 3.0266 4.3423 4.3423 6.4180 6.4180 9.9405 9.9405 10.6006 10.6006 11.9219 11.9219 k = 0.5917 0.0241 0.3538 ( 1817 PWs) bands (ev): -4.9252 -4.9252 -3.3049 -3.3049 -3.1761 -3.1761 -2.6368 -2.6368 -2.5642 -2.5642 -2.4516 -2.4516 1.4660 1.4660 2.9269 2.9269 4.2994 4.2994 6.3330 6.3330 10.0362 10.0362 10.7011 10.7011 11.9745 11.9745 k = 0.5958 0.0120 0.3606 ( 1816 PWs) bands (ev): -4.9283 -4.9283 -3.3042 -3.3042 -3.1694 -3.1694 -2.6356 -2.6356 -2.5630 -2.5630 -2.4389 -2.4389 1.5235 1.5235 2.8314 2.8314 4.2579 4.2579 6.2510 6.2510 10.1219 10.1219 10.7996 10.7996 12.0257 12.0257 k = 0.6000-0.0000 0.3674 ( 1814 PWs) bands (ev): -4.9315 -4.9315 -3.3034 -3.3034 -3.1631 -3.1631 -2.6343 -2.6343 -2.5619 -2.5619 -2.4265 -2.4265 1.5827 1.5827 2.7404 2.7404 4.2179 4.2179 6.1718 6.1718 10.1963 10.1963 10.8952 10.8952 12.0787 12.0787 k = 0.6042-0.0120 0.3742 ( 1815 PWs) bands (ev): -4.9346 -4.9346 -3.3027 -3.3027 -3.1573 -3.1573 -2.6332 -2.6332 -2.5608 -2.5608 -2.4147 -2.4147 1.6431 1.6431 2.6550 2.6550 4.1795 4.1795 6.0955 6.0955 10.2582 10.2582 10.9873 10.9873 12.1362 12.1362 k = 0.6083-0.0241 0.3810 ( 1811 PWs) bands (ev): -4.9378 -4.9378 -3.3019 -3.3019 -3.1519 -3.1519 -2.6321 -2.6321 -2.5597 -2.5597 -2.4034 -2.4034 1.7040 1.7040 2.5759 2.5759 4.1429 4.1429 6.0221 6.0221 10.3069 10.3069 11.0755 11.0755 12.1999 12.1999 k = 0.6125-0.0361 0.3878 ( 1813 PWs) bands (ev): -4.9410 -4.9410 -3.3012 -3.3012 -3.1471 -3.1471 -2.6310 -2.6310 -2.5586 -2.5586 -2.3930 -2.3930 1.7643 1.7643 2.5047 2.5047 4.1081 4.1081 5.9514 5.9514 10.3423 10.3423 11.1597 11.1597 12.2702 12.2702 k = 0.6167-0.0481 0.3946 ( 1815 PWs) bands (ev): -4.9443 -4.9443 -3.3005 -3.3005 -3.1428 -3.1428 -2.6300 -2.6300 -2.5576 -2.5576 -2.3836 -2.3836 1.8220 1.8220 2.4435 2.4435 4.0752 4.0752 5.8836 5.8836 10.3650 10.3650 11.2397 11.2397 12.3461 12.3461 k = 0.6208-0.0601 0.4014 ( 1816 PWs) bands (ev): -4.9477 -4.9477 -3.2999 -3.2999 -3.1391 -3.1391 -2.6290 -2.6290 -2.5566 -2.5566 -2.3754 -2.3754 1.8738 1.8738 2.3958 2.3958 4.0443 4.0443 5.8186 5.8186 10.3761 10.3761 11.3157 11.3157 12.4218 12.4218 k = 0.6250-0.0722 0.4082 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.6250-0.0722 0.4082 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.6181-0.0682 0.4196 ( 1816 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1359 -3.1359 -2.6280 -2.6280 -2.5558 -2.5558 -2.3682 -2.3682 1.9160 1.9160 2.3676 2.3676 4.0047 4.0047 5.7678 5.7678 10.3751 10.3751 11.3712 11.3712 12.4767 12.4767 k = 0.6111-0.0642 0.4309 ( 1812 PWs) bands (ev): -4.9508 -4.9508 -3.2994 -3.2994 -3.1359 -3.1359 -2.6280 -2.6280 -2.5560 -2.5560 -2.3677 -2.3677 1.9197 1.9197 2.3707 2.3707 3.9733 3.9733 5.8010 5.8010 10.3684 10.3684 11.3271 11.3271 12.5072 12.5072 k = 0.6042-0.0601 0.4423 ( 1809 PWs) bands (ev): -4.9505 -4.9505 -3.2995 -3.2995 -3.1357 -3.1357 -2.6280 -2.6280 -2.5563 -2.5563 -2.3668 -2.3668 1.9257 1.9257 2.3757 2.3757 3.9237 3.9237 5.8534 5.8534 10.3559 10.3559 11.2664 11.2664 12.4979 12.4979 k = 0.5972-0.0561 0.4536 ( 1807 PWs) bands (ev): -4.9500 -4.9500 -3.2996 -3.2996 -3.1355 -3.1355 -2.6280 -2.6280 -2.5568 -2.5568 -2.3657 -2.3657 1.9341 1.9341 2.3828 2.3828 3.8593 3.8593 5.9215 5.9215 10.3354 10.3354 11.2008 11.2008 12.4717 12.4717 k = 0.5903-0.0521 0.4649 ( 1807 PWs) bands (ev): -4.9493 -4.9493 -3.2998 -3.2998 -3.1352 -3.1352 -2.6279 -2.6279 -2.5573 -2.5573 -2.3643 -2.3643 1.9449 1.9449 2.3918 2.3918 3.7834 3.7834 6.0015 6.0015 10.3047 10.3047 11.1402 11.1402 12.4365 12.4365 k = 0.5833-0.0481 0.4763 ( 1801 PWs) bands (ev): -4.9486 -4.9486 -3.3000 -3.3000 -3.1349 -3.1349 -2.6279 -2.6279 -2.5579 -2.5579 -2.3626 -2.3626 1.9579 1.9579 2.4028 2.4028 3.6993 3.6993 6.0900 6.0900 10.2618 10.2618 11.0917 11.0917 12.3938 12.3938 k = 0.5764-0.0441 0.4876 ( 1811 PWs) bands (ev): -4.9477 -4.9477 -3.3003 -3.3003 -3.1346 -3.1346 -2.6279 -2.6279 -2.5585 -2.5585 -2.3607 -2.3607 1.9732 1.9732 2.4157 2.4157 3.6096 3.6096 6.1838 6.1838 10.2061 10.2061 11.0595 11.0595 12.3444 12.3444 k = 0.5694-0.0401 0.4990 ( 1811 PWs) bands (ev): -4.9468 -4.9468 -3.3005 -3.3005 -3.1342 -3.1342 -2.6279 -2.6279 -2.5592 -2.5592 -2.3588 -2.3588 1.9906 1.9906 2.4305 2.4305 3.5165 3.5165 6.2801 6.2801 10.1394 10.1394 11.0448 11.0448 12.2892 12.2892 k = 0.5625-0.0361 0.5103 ( 1809 PWs) bands (ev): -4.9459 -4.9459 -3.3008 -3.3008 -3.1338 -3.1338 -2.6280 -2.6280 -2.5598 -2.5598 -2.3567 -2.3567 2.0100 2.0100 2.4470 2.4470 3.4219 3.4219 6.3764 6.3764 10.0646 10.0646 11.0464 11.0464 12.2287 12.2287 k = 0.5556-0.0321 0.5217 ( 1811 PWs) bands (ev): -4.9449 -4.9449 -3.3011 -3.3011 -3.1334 -3.1334 -2.6280 -2.6280 -2.5605 -2.5605 -2.3545 -2.3545 2.0312 2.0312 2.4651 2.4651 3.3273 3.3273 6.4704 6.4704 9.9860 9.9860 11.0625 11.0625 12.1637 12.1637 k = 0.5486-0.0281 0.5330 ( 1812 PWs) bands (ev): -4.9439 -4.9439 -3.3013 -3.3013 -3.1330 -3.1330 -2.6280 -2.6280 -2.5611 -2.5611 -2.3525 -2.3525 2.0539 2.0539 2.4848 2.4848 3.2341 3.2341 6.5600 6.5600 9.9072 9.9072 11.0907 11.0907 12.0949 12.0949 k = 0.5417-0.0241 0.5443 ( 1810 PWs) bands (ev): -4.9429 -4.9429 -3.3016 -3.3016 -3.1326 -3.1326 -2.6281 -2.6281 -2.5616 -2.5616 -2.3505 -2.3505 2.0778 2.0778 2.5056 2.5056 3.1438 3.1438 6.6429 6.6429 9.8319 9.8319 11.1290 11.1290 12.0230 12.0230 k = 0.5347-0.0200 0.5557 ( 1814 PWs) bands (ev): -4.9420 -4.9420 -3.3018 -3.3018 -3.1322 -3.1322 -2.6281 -2.6281 -2.5621 -2.5621 -2.3486 -2.3486 2.1025 2.1025 2.5272 2.5272 3.0580 3.0580 6.7172 6.7172 9.7631 9.7631 11.1760 11.1760 11.9490 11.9490 k = 0.5278-0.0160 0.5670 ( 1810 PWs) bands (ev): -4.9412 -4.9412 -3.3020 -3.3020 -3.1319 -3.1319 -2.6282 -2.6282 -2.5625 -2.5625 -2.3469 -2.3469 2.1270 2.1270 2.5488 2.5488 2.9788 2.9788 6.7809 6.7809 9.7033 9.7033 11.2299 11.2299 11.8736 11.8736 k = 0.5208-0.0120 0.5784 ( 1810 PWs) bands (ev): -4.9405 -4.9405 -3.3022 -3.3022 -3.1316 -3.1316 -2.6282 -2.6282 -2.5628 -2.5628 -2.3455 -2.3455 2.1503 2.1503 2.5690 2.5690 2.9090 2.9090 6.8323 6.8323 9.6547 9.6547 11.2892 11.2892 11.7984 11.7984 k = 0.5139-0.0080 0.5897 ( 1802 PWs) bands (ev): -4.9399 -4.9399 -3.3023 -3.3023 -3.1313 -3.1313 -2.6283 -2.6283 -2.5630 -2.5630 -2.3445 -2.3445 2.1705 2.1705 2.5854 2.5854 2.8532 2.8532 6.8698 6.8698 9.6191 9.6191 11.3508 11.3508 11.7258 11.7258 k = 0.5069-0.0040 0.6010 ( 1800 PWs) bands (ev): -4.9396 -4.9396 -3.3024 -3.3024 -3.1312 -3.1312 -2.6283 -2.6283 -2.5631 -2.5631 -2.3438 -2.3438 2.1850 2.1850 2.5949 2.5949 2.8176 2.8176 6.8926 6.8926 9.5974 9.5974 11.4073 11.4073 11.6631 11.6631 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -4.9395 -4.9395 -3.3024 -3.3024 -3.1311 -3.1311 -2.6283 -2.6283 -2.5631 -2.5631 -2.3436 -2.3436 2.1906 2.1906 2.5970 2.5970 2.8059 2.8059 6.9001 6.9001 9.5902 9.5902 11.4350 11.4350 11.6334 11.6334 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -4.9395 -4.9395 -3.3024 -3.3024 -3.1311 -3.1311 -2.6283 -2.6283 -2.5631 -2.5631 -2.3436 -2.3436 2.1906 2.1906 2.5970 2.5970 2.8059 2.8059 6.9001 6.9001 9.5902 9.5902 11.4350 11.4350 11.6334 11.6334 k = 0.5000 0.0082 0.6007 ( 1800 PWs) bands (ev): -4.9394 -4.9394 -3.3024 -3.3024 -3.1314 -3.1314 -2.6284 -2.6284 -2.5632 -2.5632 -2.3444 -2.3444 2.1772 2.1772 2.6033 2.6033 2.8184 2.8184 6.9005 6.9005 9.5867 9.5867 11.4364 11.4364 11.6353 11.6353 k = 0.5000 0.0165 0.5890 ( 1804 PWs) bands (ev): -4.9390 -4.9390 -3.3025 -3.3025 -3.1323 -3.1323 -2.6285 -2.6285 -2.5633 -2.5633 -2.3467 -2.3467 2.1409 2.1409 2.6198 2.6198 2.8544 2.8544 6.9017 6.9017 9.5762 9.5762 11.4405 11.4405 11.6406 11.6406 k = 0.5000 0.0247 0.5774 ( 1810 PWs) bands (ev): -4.9385 -4.9385 -3.3026 -3.3026 -3.1337 -3.1337 -2.6288 -2.6288 -2.5635 -2.5635 -2.3506 -2.3506 2.0892 2.0892 2.6427 2.6427 2.9098 2.9098 6.9038 6.9038 9.5591 9.5591 11.4468 11.4468 11.6488 11.6488 k = 0.5000 0.0330 0.5657 ( 1810 PWs) bands (ev): -4.9377 -4.9377 -3.3028 -3.3028 -3.1357 -3.1357 -2.6291 -2.6291 -2.5637 -2.5637 -2.3559 -2.3559 2.0290 2.0290 2.6706 2.6706 2.9793 2.9793 6.9069 6.9069 9.5358 9.5358 11.4544 11.4544 11.6592 11.6592 k = 0.5000 0.0412 0.5541 ( 1806 PWs) bands (ev): -4.9367 -4.9367 -3.3030 -3.3030 -3.1383 -3.1383 -2.6295 -2.6295 -2.5641 -2.5641 -2.3627 -2.3627 1.9642 1.9642 2.7034 2.7034 3.0587 3.0587 6.9110 6.9110 9.5070 9.5070 11.4620 11.4620 11.6706 11.6706 k = 0.5000 0.0495 0.5424 ( 1812 PWs) bands (ev): -4.9355 -4.9355 -3.3033 -3.3033 -3.1414 -3.1414 -2.6301 -2.6301 -2.5645 -2.5645 -2.3707 -2.3707 1.8976 1.8976 2.7412 2.7412 3.1450 3.1450 6.9163 6.9163 9.4732 9.4732 11.4678 11.4678 11.6819 11.6819 k = 0.5000 0.0577 0.5307 ( 1814 PWs) bands (ev): -4.9341 -4.9341 -3.3036 -3.3036 -3.1451 -3.1451 -2.6307 -2.6307 -2.5649 -2.5649 -2.3798 -2.3798 1.8306 1.8306 2.7844 2.7844 3.2360 3.2360 6.9231 6.9231 9.4353 9.4353 11.4694 11.4694 11.6919 11.6919 k = 0.5000 0.0660 0.5191 ( 1816 PWs) bands (ev): -4.9325 -4.9325 -3.3040 -3.3040 -3.1493 -3.1493 -2.6314 -2.6314 -2.5654 -2.5654 -2.3900 -2.3900 1.7641 1.7641 2.8330 2.8330 3.3304 3.3304 6.9315 6.9315 9.3937 9.3937 11.4633 11.4633 11.7001 11.7001 k = 0.5000 0.0742 0.5074 ( 1812 PWs) bands (ev): -4.9307 -4.9307 -3.3044 -3.3044 -3.1541 -3.1541 -2.6323 -2.6323 -2.5660 -2.5660 -2.4011 -2.4011 1.6988 1.6988 2.8869 2.8869 3.4272 3.4272 6.9419 6.9419 9.3493 9.3493 11.4457 11.4457 11.7066 11.7066 k = 0.5000 0.0825 0.4957 ( 1810 PWs) bands (ev): -4.9287 -4.9287 -3.3048 -3.3048 -3.1593 -3.1593 -2.6332 -2.6332 -2.5666 -2.5666 -2.4129 -2.4129 1.6351 1.6351 2.9460 2.9460 3.5257 3.5257 6.9545 6.9545 9.3024 9.3024 11.4124 11.4124 11.7115 11.7115 k = 0.5000 0.0907 0.4841 ( 1814 PWs) bands (ev): -4.9266 -4.9266 -3.3053 -3.3053 -3.1651 -3.1651 -2.6342 -2.6342 -2.5673 -2.5673 -2.4253 -2.4253 1.5732 1.5732 3.0102 3.0102 3.6251 3.6251 6.9696 6.9696 9.2537 9.2537 11.3607 11.3607 11.7147 11.7147 k = 0.5000 0.0990 0.4724 ( 1814 PWs) bands (ev): -4.9244 -4.9244 -3.3058 -3.3058 -3.1713 -3.1713 -2.6354 -2.6354 -2.5679 -2.5679 -2.4381 -2.4381 1.5135 1.5135 3.0791 3.0791 3.7250 3.7250 6.9877 6.9877 9.2034 9.2034 11.2895 11.2895 11.7150 11.7150 k = 0.5000 0.1072 0.4607 ( 1814 PWs) bands (ev): -4.9220 -4.9220 -3.3064 -3.3064 -3.1780 -3.1780 -2.6366 -2.6366 -2.5686 -2.5686 -2.4511 -2.4511 1.4559 1.4559 3.1526 3.1526 3.8248 3.8248 7.0091 7.0091 9.1519 9.1519 11.1998 11.1998 11.7102 11.7102 k = 0.5000 0.1155 0.4491 ( 1810 PWs) bands (ev): -4.9194 -4.9194 -3.3070 -3.3070 -3.1850 -3.1850 -2.6380 -2.6380 -2.5694 -2.5694 -2.4642 -2.4642 1.4007 1.4007 3.2303 3.2303 3.9240 3.9240 7.0343 7.0343 9.0994 9.0994 11.0938 11.0938 11.6980 11.6980 k = 0.5000 0.1237 0.4374 ( 1816 PWs) bands (ev): -4.9168 -4.9168 -3.3076 -3.3076 -3.1924 -3.1924 -2.6395 -2.6395 -2.5701 -2.5701 -2.4772 -2.4772 1.3478 1.3478 3.3118 3.3118 4.0221 4.0221 7.0637 7.0637 9.0461 9.0461 10.9744 10.9744 11.6754 11.6754 k = 0.5000 0.1320 0.4257 ( 1814 PWs) bands (ev): -4.9141 -4.9141 -3.3083 -3.3083 -3.2001 -3.2001 -2.6411 -2.6411 -2.5709 -2.5709 -2.4901 -2.4901 1.2975 1.2975 3.3969 3.3969 4.1186 4.1186 7.0978 7.0978 8.9919 8.9919 10.8448 10.8448 11.6401 11.6401 k = 0.5000 0.1402 0.4141 ( 1808 PWs) bands (ev): -4.9114 -4.9114 -3.3090 -3.3090 -3.2080 -3.2080 -2.6430 -2.6430 -2.5717 -2.5717 -2.5025 -2.5025 1.2496 1.2496 3.4851 3.4851 4.2131 4.2131 7.1371 7.1371 8.9369 8.9369 10.7078 10.7078 11.5899 11.5899 k = 0.5000 0.1485 0.4024 ( 1808 PWs) bands (ev): -4.9086 -4.9086 -3.3097 -3.3097 -3.2161 -3.2161 -2.6449 -2.6449 -2.5725 -2.5725 -2.5145 -2.5145 1.2043 1.2043 3.5760 3.5760 4.3050 4.3050 7.1820 7.1820 8.8809 8.8809 10.5665 10.5665 11.5237 11.5237 k = 0.5000 0.1567 0.3908 ( 1810 PWs) bands (ev): -4.9057 -4.9057 -3.3105 -3.3105 -3.2244 -3.2244 -2.6471 -2.6471 -2.5733 -2.5733 -2.5258 -2.5258 1.1616 1.1616 3.6690 3.6690 4.3940 4.3940 7.2331 7.2331 8.8237 8.8237 10.4233 10.4233 11.4412 11.4412 k = 0.5000 0.1650 0.3791 ( 1810 PWs) bands (ev): -4.9029 -4.9029 -3.3113 -3.3113 -3.2326 -3.2326 -2.6495 -2.6495 -2.5742 -2.5742 -2.5363 -2.5363 1.1215 1.1215 3.7635 3.7635 4.4797 4.4797 7.2908 7.2908 8.7650 8.7650 10.2808 10.2808 11.3429 11.3429 k = 0.5000 0.1732 0.3674 ( 1810 PWs) bands (ev): -4.9001 -4.9001 -3.3121 -3.3121 -3.2408 -3.2408 -2.6521 -2.6521 -2.5751 -2.5751 -2.5460 -2.5460 1.0840 1.0840 3.8589 3.8589 4.5618 4.5618 7.3553 7.3553 8.7045 8.7045 10.1412 10.1412 11.2303 11.2303 k = 0.5000 0.1815 0.3558 ( 1814 PWs) bands (ev): -4.8974 -4.8974 -3.3129 -3.3129 -3.2488 -3.2488 -2.6549 -2.6549 -2.5761 -2.5761 -2.5546 -2.5546 1.0490 1.0490 3.9543 3.9543 4.6402 4.6402 7.4269 7.4269 8.6416 8.6416 10.0064 10.0064 11.1052 11.1052 k = 0.5000 0.1897 0.3441 ( 1820 PWs) bands (ev): -4.8948 -4.8948 -3.3138 -3.3138 -3.2566 -3.2566 -2.6579 -2.6579 -2.5775 -2.5775 -2.5619 -2.5619 1.0167 1.0167 4.0490 4.0490 4.7148 4.7148 7.5058 7.5058 8.5762 8.5762 9.8786 9.8786 10.9695 10.9695 k = 0.5000 0.1979 0.3324 ( 1820 PWs) bands (ev): -4.8922 -4.8922 -3.3148 -3.3148 -3.2641 -3.2641 -2.6611 -2.6611 -2.5796 -2.5796 -2.5676 -2.5676 0.9870 0.9870 4.1417 4.1417 4.7857 4.7857 7.5919 7.5919 8.5079 8.5079 9.7593 9.7593 10.8252 10.8252 k = 0.5000 0.2062 0.3208 ( 1814 PWs) bands (ev): -4.8898 -4.8898 -3.3158 -3.3158 -3.2711 -3.2711 -2.6645 -2.6645 -2.5826 -2.5826 -2.5713 -2.5713 0.9599 0.9599 4.2314 4.2314 4.8531 4.8531 7.6850 7.6850 8.4372 8.4372 9.6500 9.6500 10.6741 10.6741 k = 0.5000 0.2144 0.3091 ( 1820 PWs) bands (ev): -4.8875 -4.8875 -3.3170 -3.3170 -3.2775 -3.2775 -2.6678 -2.6678 -2.5863 -2.5863 -2.5735 -2.5735 0.9354 0.9354 4.3168 4.3168 4.9172 4.9172 7.7841 7.7841 8.3651 8.3651 9.5519 9.5519 10.5179 10.5179 k = 0.5000 0.2227 0.2974 ( 1814 PWs) bands (ev): -4.8854 -4.8854 -3.3183 -3.3183 -3.2833 -3.2833 -2.6712 -2.6712 -2.5899 -2.5899 -2.5748 -2.5748 0.9135 0.9135 4.3963 4.3963 4.9783 4.9783 7.8872 7.8872 8.2943 8.2943 9.4654 9.4654 10.3581 10.3581 k = 0.5000 0.2309 0.2858 ( 1820 PWs) bands (ev): -4.8834 -4.8834 -3.3197 -3.3197 -3.2883 -3.2883 -2.6744 -2.6744 -2.5932 -2.5932 -2.5756 -2.5756 0.8942 0.8942 4.4686 4.4686 5.0364 5.0364 7.9865 7.9865 8.2339 8.2339 9.3908 9.3908 10.1961 10.1961 k = 0.5000 0.2392 0.2741 ( 1820 PWs) bands (ev): -4.8817 -4.8817 -3.3212 -3.3212 -3.2925 -3.2925 -2.6774 -2.6774 -2.5961 -2.5961 -2.5762 -2.5762 0.8775 0.8775 4.5326 4.5326 5.0912 5.0912 8.0442 8.0442 8.2234 8.2234 9.3275 9.3275 10.0331 10.0331 k = 0.5000 0.2474 0.2624 ( 1816 PWs) bands (ev): -4.8802 -4.8802 -3.3228 -3.3228 -3.2959 -3.2959 -2.6800 -2.6800 -2.5984 -2.5984 -2.5767 -2.5767 0.8634 0.8634 4.5873 4.5873 5.1419 5.1419 8.0189 8.0189 8.3058 8.3058 9.2750 9.2750 9.8708 9.8708 k = 0.5000 0.2557 0.2508 ( 1820 PWs) bands (ev): -4.8790 -4.8790 -3.3243 -3.3243 -3.2985 -3.2985 -2.6823 -2.6823 -2.6002 -2.6002 -2.5770 -2.5770 0.8518 0.8518 4.6320 4.6320 5.1874 5.1874 7.9677 7.9677 8.4262 8.4262 9.2319 9.2319 9.7108 9.7108 k = 0.5000 0.2639 0.2391 ( 1822 PWs) bands (ev): -4.8780 -4.8780 -3.3257 -3.3257 -3.3003 -3.3003 -2.6842 -2.6842 -2.6016 -2.6016 -2.5773 -2.5773 0.8428 0.8428 4.6666 4.6666 5.2257 5.2257 7.9192 7.9192 8.5575 8.5575 9.1961 9.1961 9.5563 9.5563 k = 0.5000 0.2722 0.2275 ( 1820 PWs) bands (ev): -4.8773 -4.8773 -3.3268 -3.3268 -3.3016 -3.3016 -2.6855 -2.6855 -2.6025 -2.6025 -2.5775 -2.5775 0.8364 0.8364 4.6912 4.6912 5.2550 5.2550 7.8809 7.8809 8.6918 8.6918 9.1624 9.1624 9.4152 9.4152 k = 0.5000 0.2804 0.2158 ( 1812 PWs) bands (ev): -4.8769 -4.8769 -3.3276 -3.3276 -3.3023 -3.3023 -2.6863 -2.6863 -2.6031 -2.6031 -2.5776 -2.5776 0.8326 0.8326 4.7058 4.7058 5.2735 5.2735 7.8567 7.8567 8.8188 8.8188 9.1170 9.1170 9.3097 9.3097 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -4.8768 -4.8768 -3.3278 -3.3278 -3.3025 -3.3025 -2.6866 -2.6866 -2.6033 -2.6033 -2.5776 -2.5776 0.8313 0.8313 4.7106 4.7106 5.2798 5.2798 7.8484 7.8484 8.8908 8.8908 9.0741 9.0741 9.2727 9.2727 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -4.8768 -4.8768 -3.3278 -3.3278 -3.3025 -3.3025 -2.6866 -2.6866 -2.6033 -2.6033 -2.5776 -2.5776 0.8313 0.8313 4.7106 4.7106 5.2798 5.2798 7.8484 7.8484 8.8908 8.8908 9.0741 9.0741 9.2727 9.2727 k = 0.4958 0.2863 0.2177 ( 1811 PWs) bands (ev): -4.8769 -4.8769 -3.3275 -3.3275 -3.3023 -3.3023 -2.6863 -2.6863 -2.6031 -2.6031 -2.5776 -2.5776 0.8326 0.8326 4.7057 4.7057 5.2733 5.2733 7.8569 7.8569 8.8176 8.8176 9.1175 9.1175 9.3105 9.3105 k = 0.4917 0.2839 0.2313 ( 1820 PWs) bands (ev): -4.8773 -4.8773 -3.3268 -3.3268 -3.3015 -3.3015 -2.6855 -2.6855 -2.6025 -2.6025 -2.5775 -2.5775 0.8365 0.8365 4.6908 4.6908 5.2545 5.2545 7.8816 7.8816 8.6892 8.6892 9.1630 9.1630 9.4179 9.4179 k = 0.4875 0.2815 0.2449 ( 1822 PWs) bands (ev): -4.8781 -4.8781 -3.3257 -3.3257 -3.3003 -3.3003 -2.6841 -2.6841 -2.6015 -2.6015 -2.5773 -2.5773 0.8431 0.8431 4.6657 4.6657 5.2247 5.2247 7.9201 7.9201 8.5543 8.5543 9.1962 9.1962 9.5613 9.5613 k = 0.4833 0.2791 0.2586 ( 1820 PWs) bands (ev): -4.8791 -4.8791 -3.3243 -3.3243 -3.2984 -3.2984 -2.6822 -2.6822 -2.6001 -2.6001 -2.5770 -2.5770 0.8522 0.8522 4.6302 4.6302 5.1859 5.1859 7.9669 7.9669 8.4256 8.4256 9.2307 9.2307 9.7183 9.7183 k = 0.4792 0.2766 0.2722 ( 1814 PWs) bands (ev): -4.8803 -4.8803 -3.3227 -3.3227 -3.2957 -3.2957 -2.6799 -2.6799 -2.5983 -2.5983 -2.5767 -2.5767 0.8640 0.8640 4.5841 4.5841 5.1404 5.1404 8.0062 8.0062 8.3197 8.3197 9.2705 9.2705 9.8813 9.8813 k = 0.4750 0.2742 0.2858 ( 1822 PWs) bands (ev): -4.8818 -4.8818 -3.3211 -3.3211 -3.2923 -3.2923 -2.6772 -2.6772 -2.5959 -2.5959 -2.5762 -2.5762 0.8785 0.8785 4.5274 4.5274 5.0906 5.0906 7.9941 7.9941 8.2794 8.2794 9.3170 9.3170 10.0471 10.0471 k = 0.4708 0.2718 0.2994 ( 1822 PWs) bands (ev): -4.8836 -4.8836 -3.3195 -3.3195 -3.2880 -3.2880 -2.6742 -2.6742 -2.5930 -2.5930 -2.5756 -2.5756 0.8955 0.8955 4.4604 4.4604 5.0383 5.0383 7.9106 7.9106 8.3236 8.3236 9.3701 9.3701 10.2141 10.2141 k = 0.4667 0.2694 0.3130 ( 1824 PWs) bands (ev): -4.8855 -4.8855 -3.3181 -3.3181 -3.2829 -3.2829 -2.6709 -2.6709 -2.5895 -2.5895 -2.5748 -2.5748 0.9152 0.9152 4.3836 4.3836 4.9850 4.9850 7.7977 7.7977 8.4087 8.4087 9.4299 9.4299 10.3809 10.3809 k = 0.4625 0.2670 0.3266 ( 1822 PWs) bands (ev): -4.8877 -4.8877 -3.3168 -3.3168 -3.2770 -3.2770 -2.6675 -2.6675 -2.5856 -2.5856 -2.5736 -2.5736 0.9376 0.9376 4.2982 4.2982 4.9317 4.9317 7.6779 7.6779 8.5109 8.5109 9.4959 9.4959 10.5461 10.5461 k = 0.4583 0.2646 0.3402 ( 1818 PWs) bands (ev): -4.8900 -4.8900 -3.3157 -3.3157 -3.2704 -3.2704 -2.6641 -2.6641 -2.5816 -2.5816 -2.5716 -2.5716 0.9626 0.9626 4.2053 4.2053 4.8787 4.8787 7.5576 7.5576 8.6225 8.6225 9.5677 9.5677 10.7085 10.7085 k = 0.4542 0.2622 0.3538 ( 1816 PWs) bands (ev): -4.8925 -4.8925 -3.3146 -3.3146 -3.2633 -3.2633 -2.6608 -2.6608 -2.5783 -2.5783 -2.5680 -2.5680 0.9902 0.9902 4.1064 4.1064 4.8264 4.8264 7.4389 7.4389 8.7402 8.7402 9.6448 9.6448 10.8665 10.8665 k = 0.4500 0.2598 0.3674 ( 1820 PWs) bands (ev): -4.8952 -4.8952 -3.3136 -3.3136 -3.2558 -3.2558 -2.6576 -2.6576 -2.5761 -2.5761 -2.5622 -2.5622 1.0205 1.0205 4.0027 4.0027 4.7747 4.7747 7.3228 7.3228 8.8620 8.8620 9.7269 9.7269 11.0187 11.0187 k = 0.4458 0.2574 0.3810 ( 1810 PWs) bands (ev): -4.8979 -4.8979 -3.3126 -3.3126 -3.2479 -3.2479 -2.6547 -2.6547 -2.5746 -2.5746 -2.5548 -2.5548 1.0535 1.0535 3.8957 3.8957 4.7236 4.7236 7.2096 7.2096 8.9864 8.9864 9.8135 9.8135 11.1634 11.1634 k = 0.4417 0.2550 0.3946 ( 1812 PWs) bands (ev): -4.9008 -4.9008 -3.3117 -3.3117 -3.2397 -3.2397 -2.6519 -2.6519 -2.5733 -2.5733 -2.5461 -2.5461 1.0891 1.0891 3.7862 3.7862 4.6732 4.6732 7.0995 7.0995 9.1123 9.1123 9.9039 9.9039 11.2989 11.2989 k = 0.4375 0.2526 0.4082 ( 1814 PWs) bands (ev): -4.9037 -4.9037 -3.3108 -3.3108 -3.2314 -3.2314 -2.6494 -2.6494 -2.5722 -2.5722 -2.5363 -2.5363 1.1274 1.1274 3.6755 3.6755 4.6234 4.6234 6.9926 6.9926 9.2386 9.2386 9.9978 9.9978 11.4238 11.4238 k = 0.4333 0.2502 0.4219 ( 1812 PWs) bands (ev): -4.9067 -4.9067 -3.3099 -3.3099 -3.2231 -3.2231 -2.6470 -2.6470 -2.5711 -2.5711 -2.5257 -2.5257 1.1682 1.1682 3.5643 3.5643 4.5743 4.5743 6.8890 6.8890 9.3641 9.3641 10.0946 10.0946 11.5367 11.5367 k = 0.4292 0.2478 0.4355 ( 1814 PWs) bands (ev): -4.9097 -4.9097 -3.3091 -3.3091 -3.2148 -3.2148 -2.6450 -2.6450 -2.5700 -2.5700 -2.5144 -2.5144 1.2117 1.2117 3.4534 3.4534 4.5260 4.5260 6.7885 6.7885 9.4879 9.4879 10.1937 10.1937 11.6368 11.6368 k = 0.4250 0.2454 0.4491 ( 1816 PWs) bands (ev): -4.9128 -4.9128 -3.3082 -3.3082 -3.2066 -3.2066 -2.6430 -2.6430 -2.5688 -2.5688 -2.5025 -2.5025 1.2577 1.2577 3.3436 3.3436 4.4785 4.4785 6.6912 6.6912 9.6087 9.6087 10.2946 10.2946 11.7242 11.7242 k = 0.4208 0.2430 0.4627 ( 1818 PWs) bands (ev): -4.9158 -4.9158 -3.3074 -3.3074 -3.1985 -3.1985 -2.6413 -2.6413 -2.5677 -2.5677 -2.4901 -2.4901 1.3063 1.3063 3.2354 3.2354 4.4320 4.4320 6.5971 6.5971 9.7253 9.7253 10.3965 10.3965 11.7996 11.7996 k = 0.4167 0.2406 0.4763 ( 1822 PWs) bands (ev): -4.9189 -4.9189 -3.3065 -3.3065 -3.1907 -3.1907 -2.6397 -2.6397 -2.5665 -2.5665 -2.4774 -2.4774 1.3572 1.3572 3.1296 3.1296 4.3866 4.3866 6.5060 6.5060 9.8364 9.8364 10.4988 10.4988 11.8646 11.8646 k = 0.4125 0.2382 0.4899 ( 1819 PWs) bands (ev): -4.9221 -4.9221 -3.3057 -3.3057 -3.1833 -3.1833 -2.6382 -2.6382 -2.5654 -2.5654 -2.4645 -2.4645 1.4105 1.4105 3.0266 3.0266 4.3423 4.3423 6.4180 6.4180 9.9405 9.9405 10.6006 10.6006 11.9219 11.9219 k = 0.4083 0.2358 0.5035 ( 1817 PWs) bands (ev): -4.9252 -4.9252 -3.3049 -3.3049 -3.1761 -3.1761 -2.6368 -2.6368 -2.5642 -2.5642 -2.4516 -2.4516 1.4660 1.4660 2.9269 2.9269 4.2994 4.2994 6.3330 6.3330 10.0362 10.0362 10.7011 10.7011 11.9745 11.9745 k = 0.4042 0.2333 0.5171 ( 1816 PWs) bands (ev): -4.9283 -4.9283 -3.3042 -3.3042 -3.1694 -3.1694 -2.6356 -2.6356 -2.5630 -2.5630 -2.4389 -2.4389 1.5235 1.5235 2.8314 2.8314 4.2579 4.2579 6.2510 6.2510 10.1219 10.1219 10.7996 10.7996 12.0257 12.0257 k = 0.4000 0.2309 0.5307 ( 1814 PWs) bands (ev): -4.9315 -4.9315 -3.3034 -3.3034 -3.1631 -3.1631 -2.6343 -2.6343 -2.5619 -2.5619 -2.4265 -2.4265 1.5827 1.5827 2.7404 2.7404 4.2179 4.2179 6.1718 6.1718 10.1963 10.1963 10.8952 10.8952 12.0787 12.0787 k = 0.3958 0.2285 0.5443 ( 1815 PWs) bands (ev): -4.9346 -4.9346 -3.3027 -3.3027 -3.1573 -3.1573 -2.6332 -2.6332 -2.5608 -2.5608 -2.4147 -2.4147 1.6431 1.6431 2.6550 2.6550 4.1795 4.1795 6.0955 6.0955 10.2582 10.2582 10.9873 10.9873 12.1362 12.1362 k = 0.3917 0.2261 0.5579 ( 1811 PWs) bands (ev): -4.9378 -4.9378 -3.3019 -3.3019 -3.1519 -3.1519 -2.6321 -2.6321 -2.5597 -2.5597 -2.4034 -2.4034 1.7040 1.7040 2.5759 2.5759 4.1429 4.1429 6.0221 6.0221 10.3069 10.3069 11.0755 11.0755 12.1999 12.1999 k = 0.3875 0.2237 0.5715 ( 1813 PWs) bands (ev): -4.9410 -4.9410 -3.3012 -3.3012 -3.1471 -3.1471 -2.6310 -2.6310 -2.5586 -2.5586 -2.3930 -2.3930 1.7643 1.7643 2.5047 2.5047 4.1081 4.1081 5.9514 5.9514 10.3423 10.3423 11.1597 11.1597 12.2702 12.2702 k = 0.3833 0.2213 0.5852 ( 1815 PWs) bands (ev): -4.9443 -4.9443 -3.3005 -3.3005 -3.1428 -3.1428 -2.6300 -2.6300 -2.5576 -2.5576 -2.3836 -2.3836 1.8220 1.8220 2.4435 2.4435 4.0752 4.0752 5.8836 5.8836 10.3650 10.3650 11.2397 11.2397 12.3461 12.3461 k = 0.3792 0.2189 0.5988 ( 1816 PWs) bands (ev): -4.9477 -4.9477 -3.2999 -3.2999 -3.1391 -3.1391 -2.6290 -2.6290 -2.5566 -2.5566 -2.3754 -2.3754 1.8738 1.8738 2.3958 2.3958 4.0443 4.0443 5.8186 5.8186 10.3761 10.3761 11.3157 11.3157 12.4218 12.4218 k = 0.3750 0.2165 0.6124 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.6250-0.0722 0.4082 ( 1822 PWs) bands (ev): -4.9511 -4.9511 -3.2993 -3.2993 -3.1360 -3.1360 -2.6280 -2.6280 -2.5557 -2.5557 -2.3684 -2.3684 1.9148 1.9148 2.3666 2.3666 4.0155 4.0155 5.7564 5.7564 10.3772 10.3772 11.3874 11.3874 12.4577 12.4577 k = 0.6181-0.0842 0.4082 ( 1822 PWs) bands (ev): -4.9571 -4.9571 -3.2982 -3.2982 -3.1314 -3.1314 -2.6264 -2.6264 -2.5543 -2.5543 -2.3580 -2.3580 1.9698 1.9698 2.3408 2.3408 3.9703 3.9703 5.6548 5.6548 10.3633 10.3633 11.5038 11.5038 12.4503 12.4503 k = 0.6111-0.0962 0.4082 ( 1816 PWs) bands (ev): -4.9633 -4.9633 -3.2973 -3.2973 -3.1270 -3.1270 -2.6249 -2.6249 -2.5529 -2.5529 -2.3481 -2.3481 2.0199 2.0199 2.3260 2.3260 3.9270 3.9270 5.5522 5.5522 10.3343 10.3343 11.6203 11.6203 12.4655 12.4655 k = 0.6042-0.1083 0.4082 ( 1816 PWs) bands (ev): -4.9696 -4.9696 -3.2963 -3.2963 -3.1229 -3.1229 -2.6235 -2.6235 -2.5514 -2.5514 -2.3385 -2.3385 2.0576 2.0576 2.3294 2.3294 3.8858 3.8858 5.4488 5.4488 10.2927 10.2927 11.7364 11.7364 12.5007 12.5007 k = 0.5972-0.1203 0.4082 ( 1816 PWs) bands (ev): -4.9759 -4.9759 -3.2954 -3.2954 -3.1192 -3.1192 -2.6221 -2.6221 -2.5500 -2.5500 -2.3294 -2.3294 2.0760 2.0760 2.3577 2.3577 3.8469 3.8469 5.3443 5.3443 10.2417 10.2417 11.8517 11.8517 12.5527 12.5527 k = 0.5903-0.1323 0.4082 ( 1816 PWs) bands (ev): -4.9821 -4.9821 -3.2946 -3.2946 -3.1156 -3.1156 -2.6208 -2.6208 -2.5485 -2.5485 -2.3209 -2.3209 2.0763 2.0763 2.4096 2.4096 3.8105 3.8105 5.2388 5.2388 10.1844 10.1844 11.9654 11.9654 12.6181 12.6181 k = 0.5833-0.1443 0.4082 ( 1812 PWs) bands (ev): -4.9882 -4.9882 -3.2938 -3.2938 -3.1124 -3.1124 -2.6196 -2.6196 -2.5472 -2.5472 -2.3129 -2.3129 2.0656 2.0656 2.4777 2.4777 3.7767 3.7767 5.1323 5.1323 10.1236 10.1236 12.0767 12.0767 12.6936 12.6936 k = 0.5764-0.1564 0.4082 ( 1804 PWs) bands (ev): -4.9941 -4.9941 -3.2930 -3.2930 -3.1094 -3.1094 -2.6185 -2.6185 -2.5458 -2.5458 -2.3054 -2.3054 2.0499 2.0499 2.5559 2.5559 3.7457 3.7457 5.0248 5.0248 10.0618 10.0618 12.1849 12.1849 12.7763 12.7763 k = 0.5694-0.1684 0.4082 ( 1804 PWs) bands (ev): -4.9997 -4.9997 -3.2923 -3.2923 -3.1067 -3.1067 -2.6174 -2.6174 -2.5445 -2.5445 -2.2986 -2.2986 2.0324 2.0324 2.6403 2.6403 3.7177 3.7177 4.9164 4.9164 10.0009 10.0009 12.2890 12.2890 12.8637 12.8637 k = 0.5625-0.1804 0.4082 ( 1802 PWs) bands (ev): -5.0049 -5.0049 -3.2917 -3.2917 -3.1043 -3.1043 -2.6165 -2.6165 -2.5433 -2.5433 -2.2923 -2.2923 2.0149 2.0149 2.7289 2.7289 3.6931 3.6931 4.8073 4.8073 9.9426 9.9426 12.3879 12.3879 12.9535 12.9535 k = 0.5556-0.1925 0.4082 ( 1806 PWs) bands (ev): -5.0098 -5.0098 -3.2911 -3.2911 -3.1021 -3.1021 -2.6157 -2.6157 -2.5422 -2.5422 -2.2867 -2.2867 1.9983 1.9983 2.8201 2.8201 3.6721 3.6721 4.6976 4.6976 9.8880 9.8880 12.4806 12.4806 13.0433 13.0433 k = 0.5486-0.2045 0.4082 ( 1798 PWs) bands (ev): -5.0142 -5.0142 -3.2906 -3.2906 -3.1002 -3.1002 -2.6149 -2.6149 -2.5411 -2.5411 -2.2817 -2.2817 1.9830 1.9830 2.9125 2.9125 3.6556 3.6556 4.5876 4.5876 9.8381 9.8381 12.5659 12.5659 13.1309 13.1309 k = 0.5417-0.2165 0.4082 ( 1802 PWs) bands (ev): -5.0181 -5.0181 -3.2902 -3.2902 -3.0986 -3.0986 -2.6143 -2.6143 -2.5402 -2.5402 -2.2774 -2.2774 1.9693 1.9693 3.0045 3.0045 3.6444 3.6444 4.4777 4.4777 9.7937 9.7937 12.6427 12.6427 13.2142 13.2142 k = 0.5347-0.2285 0.4082 ( 1794 PWs) bands (ev): -5.0215 -5.0215 -3.2898 -3.2898 -3.0972 -3.0972 -2.6137 -2.6137 -2.5394 -2.5394 -2.2738 -2.2738 1.9576 1.9576 3.0937 3.0937 3.6401 3.6401 4.3683 4.3683 9.7553 9.7553 12.7100 12.7100 13.2907 13.2907 k = 0.5278-0.2406 0.4082 ( 1790 PWs) bands (ev): -5.0243 -5.0243 -3.2895 -3.2895 -3.0961 -3.0961 -2.6133 -2.6133 -2.5387 -2.5387 -2.2708 -2.2708 1.9478 1.9478 3.1765 3.1765 3.6456 3.6456 4.2601 4.2601 9.7234 9.7234 12.7666 12.7666 13.3580 13.3580 k = 0.5208-0.2526 0.4082 ( 1784 PWs) bands (ev): -5.0265 -5.0265 -3.2893 -3.2893 -3.0952 -3.0952 -2.6129 -2.6129 -2.5382 -2.5382 -2.2684 -2.2684 1.9402 1.9402 3.2478 3.2478 3.6648 3.6648 4.1543 4.1543 9.6983 9.6983 12.8117 12.8117 13.4136 13.4136 k = 0.5139-0.2646 0.4082 ( 1780 PWs) bands (ev): -5.0281 -5.0281 -3.2891 -3.2891 -3.0945 -3.0945 -2.6127 -2.6127 -2.5378 -2.5378 -2.2667 -2.2667 1.9347 1.9347 3.3013 3.3013 3.7016 3.7016 4.0531 4.0531 9.6802 9.6802 12.8445 12.8445 13.4552 13.4552 k = 0.5069-0.2766 0.4082 ( 1772 PWs) bands (ev): -5.0290 -5.0290 -3.2890 -3.2890 -3.0942 -3.0942 -2.6125 -2.6125 -2.5376 -2.5376 -2.2657 -2.2657 1.9314 1.9314 3.3332 3.3332 3.7541 3.7541 3.9620 3.9620 9.6693 9.6693 12.8644 12.8644 13.4810 13.4810 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.0293 -5.0293 -3.2889 -3.2889 -3.0940 -3.0940 -2.6124 -2.6124 -2.5375 -2.5375 -2.2654 -2.2654 1.9302 1.9302 3.3436 3.3436 3.7922 3.7922 3.9114 3.9114 9.6657 9.6657 12.8711 12.8711 13.4897 13.4897 Writing output data file CdTe.save init_run : 2.53s CPU 13.77s WALL ( 1 calls) electrons : 174.04s CPU 178.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.46s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 173.98s CPU 177.45s WALL ( 1 calls) v_of_rho : 0.34s CPU 0.97s WALL ( 1 calls) v_h : 0.03s CPU 0.12s WALL ( 1 calls) v_xc : 0.30s CPU 0.57s WALL ( 1 calls) newd : 0.45s CPU 0.54s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 327 calls) cegterg : 148.91s CPU 149.91s WALL ( 646 calls) Called by sum_band: Called by *egterg: h_psi : 77.76s CPU 82.60s WALL ( 10845 calls) s_psi : 6.15s CPU 6.85s WALL ( 10845 calls) g_psi : 0.10s CPU 0.17s WALL ( 9872 calls) cdiaghg : 45.10s CPU 43.26s WALL ( 10199 calls) cegterg:over : 11.63s CPU 9.38s WALL ( 9872 calls) cegterg:upda : 0.51s CPU 1.81s WALL ( 9872 calls) cegterg:last : 0.72s CPU 1.28s WALL ( 1874 calls) Called by h_psi: h_psi:vloc : 65.64s CPU 70.48s WALL ( 10845 calls) h_psi:vnl : 12.06s CPU 11.97s WALL ( 10845 calls) add_vuspsi : 2.68s CPU 4.78s WALL ( 10845 calls) General routines calbec : 9.35s CPU 7.12s WALL ( 10845 calls) fft : 0.35s CPU 1.42s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 59.57s CPU 62.09s WALL ( 576368 calls) interpolate : 0.01s CPU 0.03s WALL ( 4 calls) davcio : 0.03s CPU 0.95s WALL ( 654 calls) Parallel routines fft_scatter : 41.06s CPU 43.00s WALL ( 576391 calls) PWSCF : 3m22.46s CPU 4m21.61s WALL This run was terminated on: 1:33:33 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=