Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Na2S.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 39 11 1273 958 143 Max 47 40 12 1278 975 147 Sum 1687 1405 397 45911 34717 5209 bravais-lattice index = 14 lattice parameter (alat) = 8.7203 a.u. unit-cell volume = 468.8973 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.720290 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.1938775), 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 0.3061224), 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 0.4183673), 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 0.7211538), wk = 0.0030581 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030581 k( 100) = ( 0.3461538 0.3461538 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 0.2163461 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 0.2163461), 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 0.4523810), 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: 45911 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 260, 32) NL pseudopotentials 0.12 Mb ( 130, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1274) G-vector shells 0.00 Mb ( 365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 260, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) The potential is recalculated from file : ./Na2S.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.7 secs Computing kpt #: 27 total cpu time spent up to now is 6.9 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.3 secs Computing kpt #: 30 total cpu time spent up to now is 7.7 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.2 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.8 secs Computing kpt #: 35 total cpu time spent up to now is 9.1 secs Computing kpt #: 36 total cpu time spent up to now is 9.4 secs Computing kpt #: 37 total cpu time spent up to now is 9.7 secs Computing kpt #: 38 total cpu time spent up to now is 9.9 secs Computing kpt #: 39 total cpu time spent up to now is 10.2 secs Computing kpt #: 40 total cpu time spent up to now is 10.4 secs Computing kpt #: 41 total cpu time spent up to now is 10.7 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.1 secs Computing kpt #: 44 total cpu time spent up to now is 11.4 secs Computing kpt #: 45 total cpu time spent up to now is 11.7 secs Computing kpt #: 46 total cpu time spent up to now is 11.9 secs Computing kpt #: 47 total cpu time spent up to now is 12.2 secs Computing kpt #: 48 total cpu time spent up to now is 12.4 secs Computing kpt #: 49 total cpu time spent up to now is 12.7 secs Computing kpt #: 50 total cpu time spent up to now is 13.0 secs Computing kpt #: 51 total cpu time spent up to now is 13.2 secs Computing kpt #: 52 total cpu time spent up to now is 13.4 secs Computing kpt #: 53 total cpu time spent up to now is 13.7 secs Computing kpt #: 54 total cpu time spent up to now is 13.9 secs Computing kpt #: 55 total cpu time spent up to now is 14.1 secs Computing kpt #: 56 total cpu time spent up to now is 14.4 secs Computing kpt #: 57 total cpu time spent up to now is 14.6 secs Computing kpt #: 58 total cpu time spent up to now is 14.8 secs Computing kpt #: 59 total cpu time spent up to now is 15.0 secs Computing kpt #: 60 total cpu time spent up to now is 15.2 secs Computing kpt #: 61 total cpu time spent up to now is 15.3 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.7 secs Computing kpt #: 64 total cpu time spent up to now is 15.9 secs Computing kpt #: 65 total cpu time spent up to now is 16.1 secs Computing kpt #: 66 total cpu time spent up to now is 16.3 secs Computing kpt #: 67 total cpu time spent up to now is 16.5 secs Computing kpt #: 68 total cpu time spent up to now is 16.7 secs Computing kpt #: 69 total cpu time spent up to now is 16.9 secs Computing kpt #: 70 total cpu time spent up to now is 17.0 secs Computing kpt #: 71 total cpu time spent up to now is 17.2 secs Computing kpt #: 72 total cpu time spent up to now is 17.4 secs Computing kpt #: 73 total cpu time spent up to now is 17.6 secs Computing kpt #: 74 total cpu time spent up to now is 17.8 secs Computing kpt #: 75 total cpu time spent up to now is 18.0 secs Computing kpt #: 76 total cpu time spent up to now is 18.1 secs Computing kpt #: 77 total cpu time spent up to now is 18.3 secs Computing kpt #: 78 total cpu time spent up to now is 18.5 secs Computing kpt #: 79 total cpu time spent up to now is 18.7 secs Computing kpt #: 80 total cpu time spent up to now is 18.9 secs Computing kpt #: 81 total cpu time spent up to now is 19.1 secs Computing kpt #: 82 total cpu time spent up to now is 19.3 secs Computing kpt #: 83 total cpu time spent up to now is 19.5 secs Computing kpt #: 84 total cpu time spent up to now is 19.6 secs Computing kpt #: 85 total cpu time spent up to now is 19.8 secs Computing kpt #: 86 total cpu time spent up to now is 20.0 secs Computing kpt #: 87 total cpu time spent up to now is 20.2 secs Computing kpt #: 88 total cpu time spent up to now is 20.5 secs Computing kpt #: 89 total cpu time spent up to now is 20.7 secs Computing kpt #: 90 total cpu time spent up to now is 20.9 secs Computing kpt #: 91 total cpu time spent up to now is 21.1 secs Computing kpt #: 92 total cpu time spent up to now is 21.3 secs Computing kpt #: 93 total cpu time spent up to now is 21.5 secs Computing kpt #: 94 total cpu time spent up to now is 21.7 secs Computing kpt #: 95 total cpu time spent up to now is 21.9 secs Computing kpt #: 96 total cpu time spent up to now is 22.1 secs Computing kpt #: 97 total cpu time spent up to now is 22.3 secs Computing kpt #: 98 total cpu time spent up to now is 22.6 secs Computing kpt #: 99 total cpu time spent up to now is 22.8 secs Computing kpt #: 100 total cpu time spent up to now is 23.0 secs Computing kpt #: 101 total cpu time spent up to now is 23.2 secs Computing kpt #: 102 total cpu time spent up to now is 23.4 secs Computing kpt #: 103 total cpu time spent up to now is 23.6 secs Computing kpt #: 104 total cpu time spent up to now is 23.8 secs Computing kpt #: 105 total cpu time spent up to now is 24.0 secs Computing kpt #: 106 total cpu time spent up to now is 24.2 secs Computing kpt #: 107 total cpu time spent up to now is 24.5 secs Computing kpt #: 108 total cpu time spent up to now is 24.7 secs Computing kpt #: 109 total cpu time spent up to now is 24.9 secs Computing kpt #: 110 total cpu time spent up to now is 25.1 secs Computing kpt #: 111 total cpu time spent up to now is 25.3 secs Computing kpt #: 112 total cpu time spent up to now is 25.5 secs Computing kpt #: 113 total cpu time spent up to now is 25.7 secs Computing kpt #: 114 total cpu time spent up to now is 25.9 secs Computing kpt #: 115 total cpu time spent up to now is 26.1 secs Computing kpt #: 116 total cpu time spent up to now is 26.3 secs Computing kpt #: 117 total cpu time spent up to now is 26.5 secs Computing kpt #: 118 total cpu time spent up to now is 26.7 secs Computing kpt #: 119 total cpu time spent up to now is 26.9 secs Computing kpt #: 120 total cpu time spent up to now is 27.1 secs Computing kpt #: 121 total cpu time spent up to now is 27.3 secs Computing kpt #: 122 total cpu time spent up to now is 27.5 secs Computing kpt #: 123 total cpu time spent up to now is 27.7 secs Computing kpt #: 124 total cpu time spent up to now is 27.9 secs Computing kpt #: 125 total cpu time spent up to now is 28.1 secs Computing kpt #: 126 total cpu time spent up to now is 28.3 secs Computing kpt #: 127 total cpu time spent up to now is 28.5 secs Computing kpt #: 128 total cpu time spent up to now is 28.7 secs Computing kpt #: 129 total cpu time spent up to now is 28.9 secs Computing kpt #: 130 total cpu time spent up to now is 29.1 secs Computing kpt #: 131 total cpu time spent up to now is 29.3 secs Computing kpt #: 132 total cpu time spent up to now is 29.5 secs Computing kpt #: 133 total cpu time spent up to now is 29.7 secs Computing kpt #: 134 total cpu time spent up to now is 29.9 secs Computing kpt #: 135 total cpu time spent up to now is 30.1 secs Computing kpt #: 136 total cpu time spent up to now is 30.3 secs Computing kpt #: 137 total cpu time spent up to now is 30.5 secs Computing kpt #: 138 total cpu time spent up to now is 30.7 secs Computing kpt #: 139 total cpu time spent up to now is 30.9 secs Computing kpt #: 140 total cpu time spent up to now is 31.0 secs Computing kpt #: 141 total cpu time spent up to now is 31.2 secs Computing kpt #: 142 total cpu time spent up to now is 31.4 secs Computing kpt #: 143 total cpu time spent up to now is 31.5 secs Computing kpt #: 144 total cpu time spent up to now is 31.7 secs Computing kpt #: 145 total cpu time spent up to now is 31.9 secs Computing kpt #: 146 total cpu time spent up to now is 32.1 secs Computing kpt #: 147 total cpu time spent up to now is 32.2 secs Computing kpt #: 148 total cpu time spent up to now is 32.4 secs Computing kpt #: 149 total cpu time spent up to now is 32.6 secs Computing kpt #: 150 total cpu time spent up to now is 32.7 secs Computing kpt #: 151 total cpu time spent up to now is 32.9 secs Computing kpt #: 152 total cpu time spent up to now is 33.1 secs Computing kpt #: 153 total cpu time spent up to now is 33.3 secs Computing kpt #: 154 total cpu time spent up to now is 33.4 secs Computing kpt #: 155 total cpu time spent up to now is 33.6 secs Computing kpt #: 156 total cpu time spent up to now is 33.8 secs Computing kpt #: 157 total cpu time spent up to now is 34.0 secs Computing kpt #: 158 total cpu time spent up to now is 34.1 secs Computing kpt #: 159 total cpu time spent up to now is 34.3 secs Computing kpt #: 160 total cpu time spent up to now is 34.5 secs Computing kpt #: 161 total cpu time spent up to now is 34.7 secs Computing kpt #: 162 total cpu time spent up to now is 34.9 secs Computing kpt #: 163 total cpu time spent up to now is 35.0 secs Computing kpt #: 164 total cpu time spent up to now is 35.2 secs Computing kpt #: 165 total cpu time spent up to now is 35.4 secs Computing kpt #: 166 total cpu time spent up to now is 35.6 secs Computing kpt #: 167 total cpu time spent up to now is 35.8 secs Computing kpt #: 168 total cpu time spent up to now is 36.0 secs Computing kpt #: 169 total cpu time spent up to now is 36.2 secs Computing kpt #: 170 total cpu time spent up to now is 36.4 secs Computing kpt #: 171 total cpu time spent up to now is 36.6 secs Computing kpt #: 172 total cpu time spent up to now is 36.8 secs Computing kpt #: 173 total cpu time spent up to now is 37.0 secs Computing kpt #: 174 total cpu time spent up to now is 37.1 secs Computing kpt #: 175 total cpu time spent up to now is 37.3 secs Computing kpt #: 176 total cpu time spent up to now is 37.5 secs Computing kpt #: 177 total cpu time spent up to now is 37.7 secs Computing kpt #: 178 total cpu time spent up to now is 37.9 secs Computing kpt #: 179 total cpu time spent up to now is 38.1 secs Computing kpt #: 180 total cpu time spent up to now is 38.3 secs Computing kpt #: 181 total cpu time spent up to now is 38.5 secs Computing kpt #: 182 total cpu time spent up to now is 38.7 secs Computing kpt #: 183 total cpu time spent up to now is 38.9 secs Computing kpt #: 184 total cpu time spent up to now is 39.1 secs Computing kpt #: 185 total cpu time spent up to now is 39.3 secs Computing kpt #: 186 total cpu time spent up to now is 39.4 secs Computing kpt #: 187 total cpu time spent up to now is 39.6 secs Computing kpt #: 188 total cpu time spent up to now is 39.8 secs Computing kpt #: 189 total cpu time spent up to now is 40.0 secs Computing kpt #: 190 total cpu time spent up to now is 40.2 secs Computing kpt #: 191 total cpu time spent up to now is 40.4 secs Computing kpt #: 192 total cpu time spent up to now is 40.5 secs Computing kpt #: 193 total cpu time spent up to now is 40.7 secs Computing kpt #: 194 total cpu time spent up to now is 40.9 secs Computing kpt #: 195 total cpu time spent up to now is 41.1 secs Computing kpt #: 196 total cpu time spent up to now is 41.3 secs Computing kpt #: 197 total cpu time spent up to now is 41.5 secs Computing kpt #: 198 total cpu time spent up to now is 41.7 secs Computing kpt #: 199 total cpu time spent up to now is 41.9 secs Computing kpt #: 200 total cpu time spent up to now is 42.1 secs Computing kpt #: 201 total cpu time spent up to now is 42.3 secs Computing kpt #: 202 total cpu time spent up to now is 42.5 secs Computing kpt #: 203 total cpu time spent up to now is 42.7 secs Computing kpt #: 204 total cpu time spent up to now is 42.9 secs Computing kpt #: 205 total cpu time spent up to now is 43.1 secs Computing kpt #: 206 total cpu time spent up to now is 43.3 secs Computing kpt #: 207 total cpu time spent up to now is 43.5 secs Computing kpt #: 208 total cpu time spent up to now is 43.6 secs Computing kpt #: 209 total cpu time spent up to now is 43.8 secs Computing kpt #: 210 total cpu time spent up to now is 44.0 secs Computing kpt #: 211 total cpu time spent up to now is 44.2 secs Computing kpt #: 212 total cpu time spent up to now is 44.4 secs Computing kpt #: 213 total cpu time spent up to now is 44.6 secs Computing kpt #: 214 total cpu time spent up to now is 44.8 secs Computing kpt #: 215 total cpu time spent up to now is 45.1 secs Computing kpt #: 216 total cpu time spent up to now is 45.3 secs Computing kpt #: 217 total cpu time spent up to now is 45.5 secs Computing kpt #: 218 total cpu time spent up to now is 45.7 secs Computing kpt #: 219 total cpu time spent up to now is 45.9 secs Computing kpt #: 220 total cpu time spent up to now is 46.1 secs Computing kpt #: 221 total cpu time spent up to now is 46.3 secs Computing kpt #: 222 total cpu time spent up to now is 46.6 secs Computing kpt #: 223 total cpu time spent up to now is 46.8 secs Computing kpt #: 224 total cpu time spent up to now is 47.0 secs Computing kpt #: 225 total cpu time spent up to now is 47.2 secs Computing kpt #: 226 total cpu time spent up to now is 47.4 secs Computing kpt #: 227 total cpu time spent up to now is 47.6 secs Computing kpt #: 228 total cpu time spent up to now is 47.8 secs Computing kpt #: 229 total cpu time spent up to now is 48.0 secs Computing kpt #: 230 total cpu time spent up to now is 48.2 secs Computing kpt #: 231 total cpu time spent up to now is 48.4 secs Computing kpt #: 232 total cpu time spent up to now is 48.6 secs Computing kpt #: 233 total cpu time spent up to now is 48.8 secs Computing kpt #: 234 total cpu time spent up to now is 49.0 secs Computing kpt #: 235 total cpu time spent up to now is 49.2 secs Computing kpt #: 236 total cpu time spent up to now is 49.4 secs Computing kpt #: 237 total cpu time spent up to now is 49.6 secs Computing kpt #: 238 total cpu time spent up to now is 49.8 secs Computing kpt #: 239 total cpu time spent up to now is 50.0 secs Computing kpt #: 240 total cpu time spent up to now is 50.2 secs Computing kpt #: 241 total cpu time spent up to now is 50.3 secs Computing kpt #: 242 total cpu time spent up to now is 50.5 secs Computing kpt #: 243 total cpu time spent up to now is 50.7 secs Computing kpt #: 244 total cpu time spent up to now is 50.9 secs Computing kpt #: 245 total cpu time spent up to now is 51.1 secs Computing kpt #: 246 total cpu time spent up to now is 51.3 secs Computing kpt #: 247 total cpu time spent up to now is 51.5 secs Computing kpt #: 248 total cpu time spent up to now is 51.6 secs Computing kpt #: 249 total cpu time spent up to now is 51.8 secs Computing kpt #: 250 total cpu time spent up to now is 52.1 secs Computing kpt #: 251 total cpu time spent up to now is 52.2 secs Computing kpt #: 252 total cpu time spent up to now is 52.4 secs Computing kpt #: 253 total cpu time spent up to now is 52.6 secs Computing kpt #: 254 total cpu time spent up to now is 52.8 secs Computing kpt #: 255 total cpu time spent up to now is 53.0 secs Computing kpt #: 256 total cpu time spent up to now is 53.2 secs Computing kpt #: 257 total cpu time spent up to now is 53.4 secs Computing kpt #: 258 total cpu time spent up to now is 53.6 secs Computing kpt #: 259 total cpu time spent up to now is 53.8 secs Computing kpt #: 260 total cpu time spent up to now is 54.0 secs Computing kpt #: 261 total cpu time spent up to now is 54.2 secs Computing kpt #: 262 total cpu time spent up to now is 54.4 secs Computing kpt #: 263 total cpu time spent up to now is 54.6 secs Computing kpt #: 264 total cpu time spent up to now is 54.8 secs Computing kpt #: 265 total cpu time spent up to now is 55.0 secs Computing kpt #: 266 total cpu time spent up to now is 55.2 secs Computing kpt #: 267 total cpu time spent up to now is 55.4 secs Computing kpt #: 268 total cpu time spent up to now is 55.6 secs Computing kpt #: 269 total cpu time spent up to now is 55.8 secs Computing kpt #: 270 total cpu time spent up to now is 56.0 secs Computing kpt #: 271 total cpu time spent up to now is 56.2 secs Computing kpt #: 272 total cpu time spent up to now is 56.4 secs Computing kpt #: 273 total cpu time spent up to now is 56.6 secs Computing kpt #: 274 total cpu time spent up to now is 56.8 secs Computing kpt #: 275 total cpu time spent up to now is 57.0 secs Computing kpt #: 276 total cpu time spent up to now is 57.2 secs Computing kpt #: 277 total cpu time spent up to now is 57.3 secs Computing kpt #: 278 total cpu time spent up to now is 57.5 secs Computing kpt #: 279 total cpu time spent up to now is 57.7 secs Computing kpt #: 280 total cpu time spent up to now is 57.9 secs Computing kpt #: 281 total cpu time spent up to now is 58.1 secs Computing kpt #: 282 total cpu time spent up to now is 58.2 secs Computing kpt #: 283 total cpu time spent up to now is 58.4 secs Computing kpt #: 284 total cpu time spent up to now is 58.6 secs Computing kpt #: 285 total cpu time spent up to now is 58.8 secs Computing kpt #: 286 total cpu time spent up to now is 59.0 secs Computing kpt #: 287 total cpu time spent up to now is 59.2 secs Computing kpt #: 288 total cpu time spent up to now is 59.4 secs Computing kpt #: 289 total cpu time spent up to now is 59.6 secs Computing kpt #: 290 total cpu time spent up to now is 59.8 secs Computing kpt #: 291 total cpu time spent up to now is 60.0 secs Computing kpt #: 292 total cpu time spent up to now is 60.2 secs Computing kpt #: 293 total cpu time spent up to now is 60.4 secs Computing kpt #: 294 total cpu time spent up to now is 60.6 secs Computing kpt #: 295 total cpu time spent up to now is 60.8 secs Computing kpt #: 296 total cpu time spent up to now is 61.0 secs Computing kpt #: 297 total cpu time spent up to now is 61.2 secs Computing kpt #: 298 total cpu time spent up to now is 61.4 secs Computing kpt #: 299 total cpu time spent up to now is 61.6 secs Computing kpt #: 300 total cpu time spent up to now is 61.8 secs Computing kpt #: 301 total cpu time spent up to now is 62.0 secs Computing kpt #: 302 total cpu time spent up to now is 62.2 secs Computing kpt #: 303 total cpu time spent up to now is 62.4 secs Computing kpt #: 304 total cpu time spent up to now is 62.6 secs Computing kpt #: 305 total cpu time spent up to now is 62.9 secs Computing kpt #: 306 total cpu time spent up to now is 63.1 secs Computing kpt #: 307 total cpu time spent up to now is 63.4 secs Computing kpt #: 308 total cpu time spent up to now is 63.6 secs Computing kpt #: 309 total cpu time spent up to now is 63.8 secs Computing kpt #: 310 total cpu time spent up to now is 64.0 secs Computing kpt #: 311 total cpu time spent up to now is 64.3 secs Computing kpt #: 312 total cpu time spent up to now is 64.5 secs Computing kpt #: 313 total cpu time spent up to now is 64.7 secs Computing kpt #: 314 total cpu time spent up to now is 64.9 secs Computing kpt #: 315 total cpu time spent up to now is 65.1 secs Computing kpt #: 316 total cpu time spent up to now is 65.4 secs Computing kpt #: 317 total cpu time spent up to now is 65.6 secs Computing kpt #: 318 total cpu time spent up to now is 65.8 secs Computing kpt #: 319 total cpu time spent up to now is 66.0 secs Computing kpt #: 320 total cpu time spent up to now is 66.3 secs Computing kpt #: 321 total cpu time spent up to now is 66.5 secs Computing kpt #: 322 total cpu time spent up to now is 66.8 secs Computing kpt #: 323 total cpu time spent up to now is 67.0 secs Computing kpt #: 324 total cpu time spent up to now is 67.2 secs Computing kpt #: 325 total cpu time spent up to now is 67.5 secs Computing kpt #: 326 total cpu time spent up to now is 67.8 secs Computing kpt #: 327 total cpu time spent up to now is 68.0 secs ethr = 4.17E-08, avg # of iterations = 13.8 total cpu time spent up to now is 68.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4088 -20.4088 -20.2858 -20.2858 -20.2858 -20.2858 -20.2301 -20.2301 -20.2301 -20.2301 -8.2565 -8.2565 1.8379 1.8379 1.9135 1.9135 1.9135 1.9135 4.3983 4.3983 9.6257 9.6257 9.6424 9.6424 9.6424 9.6424 k = 0.0102-0.0059 0.0083 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4089 -20.4089 -20.2858 -20.2858 -20.2858 -20.2858 -20.2302 -20.2302 -20.2301 -20.2301 -8.2562 -8.2562 1.8365 1.8365 1.9111 1.9111 1.9130 1.9130 4.4034 4.4034 9.6256 9.6256 9.6413 9.6413 9.6438 9.6438 k = 0.0204-0.0118 0.0167 ( 4301 PWs) bands (ev): -48.3883 -48.3883 -48.3764 -48.3764 -20.4634 -20.4634 -20.4089 -20.4089 -20.2859 -20.2859 -20.2858 -20.2858 -20.2303 -20.2303 -20.2301 -20.2301 -8.2552 -8.2552 1.8317 1.8317 1.9040 1.9040 1.9114 1.9114 4.4185 4.4185 9.6222 9.6222 9.6412 9.6412 9.6481 9.6481 k = 0.0306-0.0177 0.0250 ( 4313 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4633 -20.4633 -20.4091 -20.4091 -20.2860 -20.2860 -20.2857 -20.2857 -20.2307 -20.2307 -20.2301 -20.2301 -8.2536 -8.2536 1.8229 1.8229 1.8935 1.8935 1.9087 1.9087 4.4435 4.4435 9.6115 9.6115 9.6461 9.6461 9.6551 9.6551 k = 0.0408-0.0236 0.0333 ( 4324 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4632 -20.4632 -20.4093 -20.4093 -20.2861 -20.2861 -20.2854 -20.2854 -20.2312 -20.2312 -20.2301 -20.2301 -8.2514 -8.2514 1.8087 1.8087 1.8814 1.8814 1.9050 1.9050 4.4778 4.4778 9.5943 9.5943 9.6553 9.6553 9.6650 9.6650 k = 0.0510-0.0295 0.0417 ( 4340 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4632 -20.4632 -20.4096 -20.4096 -20.2863 -20.2863 -20.2850 -20.2850 -20.2317 -20.2317 -20.2300 -20.2300 -8.2485 -8.2485 1.7877 1.7877 1.8695 1.8695 1.9002 1.9002 4.5207 4.5207 9.5719 9.5719 9.6679 9.6679 9.6777 9.6777 k = 0.0612-0.0353 0.0500 ( 4344 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4630 -20.4630 -20.4099 -20.4099 -20.2864 -20.2864 -20.2846 -20.2846 -20.2323 -20.2323 -20.2300 -20.2300 -8.2450 -8.2450 1.7600 1.7600 1.8585 1.8585 1.8944 1.8944 4.5717 4.5717 9.5448 9.5448 9.6834 9.6834 9.6932 9.6932 k = 0.0714-0.0412 0.0583 ( 4344 PWs) bands (ev): -48.3881 -48.3881 -48.3766 -48.3766 -20.4628 -20.4628 -20.4102 -20.4102 -20.2866 -20.2866 -20.2840 -20.2840 -20.2330 -20.2330 -20.2299 -20.2299 -8.2409 -8.2409 1.7263 1.7263 1.8483 1.8483 1.8877 1.8877 4.6298 4.6298 9.5134 9.5134 9.7018 9.7018 9.7113 9.7113 k = 0.0816-0.0471 0.0667 ( 4360 PWs) bands (ev): -48.3881 -48.3881 -48.3767 -48.3767 -20.4627 -20.4627 -20.4105 -20.4105 -20.2869 -20.2869 -20.2834 -20.2834 -20.2337 -20.2337 -20.2298 -20.2298 -8.2362 -8.2362 1.6879 1.6879 1.8383 1.8383 1.8800 1.8800 4.6944 4.6944 9.4780 9.4780 9.7229 9.7229 9.7322 9.7322 k = 0.0918-0.0530 0.0750 ( 4360 PWs) bands (ev): -48.3880 -48.3880 -48.3767 -48.3767 -20.4625 -20.4625 -20.4109 -20.4109 -20.2871 -20.2871 -20.2827 -20.2827 -20.2346 -20.2346 -20.2297 -20.2297 -8.2310 -8.2310 1.6457 1.6457 1.8283 1.8283 1.8715 1.8715 4.7647 4.7647 9.4390 9.4390 9.7468 9.7468 9.7557 9.7557 k = 0.1020-0.0589 0.0833 ( 4364 PWs) bands (ev): -48.3879 -48.3879 -48.3768 -48.3768 -20.4623 -20.4623 -20.4114 -20.4114 -20.2873 -20.2873 -20.2819 -20.2819 -20.2356 -20.2356 -20.2295 -20.2295 -8.2252 -8.2252 1.6008 1.6008 1.8179 1.8179 1.8620 1.8620 4.8398 4.8398 9.3968 9.3968 9.7734 9.7734 9.7818 9.7818 k = 0.1122-0.0648 0.0916 ( 4372 PWs) bands (ev): -48.3879 -48.3879 -48.3769 -48.3769 -20.4620 -20.4620 -20.4119 -20.4119 -20.2876 -20.2876 -20.2810 -20.2810 -20.2367 -20.2367 -20.2294 -20.2294 -8.2189 -8.2189 1.5537 1.5537 1.8071 1.8071 1.8518 1.8518 4.9191 4.9191 9.3518 9.3518 9.8025 9.8025 9.8105 9.8105 k = 0.1224-0.0707 0.1000 ( 4372 PWs) bands (ev): -48.3878 -48.3878 -48.3769 -48.3769 -20.4616 -20.4616 -20.4125 -20.4125 -20.2878 -20.2878 -20.2800 -20.2800 -20.2378 -20.2378 -20.2293 -20.2293 -8.2120 -8.2120 1.5051 1.5051 1.7957 1.7957 1.8409 1.8409 5.0016 5.0016 9.3042 9.3042 9.8342 9.8342 9.8417 9.8417 k = 0.1327-0.0766 0.1083 ( 4372 PWs) bands (ev): -48.3877 -48.3877 -48.3770 -48.3770 -20.4614 -20.4614 -20.4131 -20.4131 -20.2881 -20.2881 -20.2789 -20.2789 -20.2389 -20.2389 -20.2292 -20.2292 -8.2047 -8.2047 1.4555 1.4555 1.7839 1.7839 1.8293 1.8293 5.0868 5.0868 9.2546 9.2546 9.8684 9.8684 9.8753 9.8753 k = 0.1429-0.0825 0.1166 ( 4364 PWs) bands (ev): -48.3876 -48.3876 -48.3771 -48.3771 -20.4610 -20.4610 -20.4137 -20.4137 -20.2883 -20.2883 -20.2778 -20.2778 -20.2401 -20.2401 -20.2290 -20.2290 -8.1969 -8.1969 1.4052 1.4052 1.7715 1.7715 1.8171 1.8171 5.1739 5.1739 9.2031 9.2031 9.8631 9.8631 9.9050 9.9050 k = 0.1531-0.0884 0.1250 ( 4372 PWs) bands (ev): -48.3875 -48.3875 -48.3772 -48.3772 -20.4607 -20.4607 -20.4145 -20.4145 -20.2886 -20.2886 -20.2766 -20.2766 -20.2414 -20.2414 -20.2288 -20.2288 -8.1888 -8.1888 1.3548 1.3548 1.7587 1.7587 1.8043 1.8043 5.2620 5.2620 9.1502 9.1502 9.7426 9.7426 9.9439 9.9439 k = 0.1633-0.0943 0.1333 ( 4356 PWs) bands (ev): -48.3874 -48.3874 -48.3773 -48.3773 -20.4603 -20.4603 -20.4152 -20.4152 -20.2888 -20.2888 -20.2752 -20.2752 -20.2427 -20.2427 -20.2286 -20.2286 -8.1802 -8.1802 1.3045 1.3045 1.7454 1.7454 1.7910 1.7910 5.3505 5.3505 9.0961 9.0961 9.6265 9.6265 9.9851 9.9851 k = 0.1735-0.1002 0.1416 ( 4360 PWs) bands (ev): -48.3873 -48.3873 -48.3774 -48.3774 -20.4600 -20.4600 -20.4159 -20.4159 -20.2892 -20.2892 -20.2740 -20.2740 -20.2440 -20.2440 -20.2284 -20.2284 -8.1713 -8.1713 1.2545 1.2545 1.7318 1.7318 1.7772 1.7772 5.4384 5.4384 9.0412 9.0412 9.5158 9.5158 10.0285 10.0285 k = 0.1837-0.1060 0.1500 ( 4356 PWs) bands (ev): -48.3871 -48.3871 -48.3775 -48.3775 -20.4597 -20.4597 -20.4167 -20.4167 -20.2895 -20.2895 -20.2726 -20.2726 -20.2453 -20.2453 -20.2282 -20.2282 -8.1620 -8.1620 1.2051 1.2051 1.7178 1.7178 1.7631 1.7631 5.5249 5.5249 8.9858 8.9858 9.4114 9.4114 10.0741 10.0741 k = 0.1939-0.1119 0.1583 ( 4352 PWs) bands (ev): -48.3870 -48.3870 -48.3776 -48.3776 -20.4592 -20.4592 -20.4177 -20.4177 -20.2897 -20.2897 -20.2711 -20.2711 -20.2468 -20.2468 -20.2281 -20.2281 -8.1525 -8.1525 1.1565 1.1565 1.7036 1.7036 1.7487 1.7487 5.6092 5.6092 8.9301 8.9301 9.3144 9.3144 10.1217 10.1217 k = 0.2041-0.1178 0.1666 ( 4352 PWs) bands (ev): -48.3869 -48.3869 -48.3777 -48.3777 -20.4589 -20.4589 -20.4185 -20.4185 -20.2901 -20.2901 -20.2697 -20.2697 -20.2482 -20.2482 -20.2279 -20.2279 -8.1427 -8.1427 1.1088 1.1088 1.6891 1.6891 1.7341 1.7341 5.6901 5.6901 8.8743 8.8743 9.2258 9.2258 10.1714 10.1714 k = 0.2143-0.1237 0.1750 ( 4352 PWs) bands (ev): -48.3868 -48.3868 -48.3779 -48.3779 -20.4587 -20.4587 -20.4194 -20.4194 -20.2905 -20.2905 -20.2683 -20.2683 -20.2495 -20.2495 -20.2276 -20.2276 -8.1327 -8.1327 1.0622 1.0622 1.6745 1.6745 1.7193 1.7193 5.7666 5.7666 8.8188 8.8188 9.1467 9.1467 10.2229 10.2230 k = 0.2245-0.1296 0.1833 ( 4356 PWs) bands (ev): -48.3867 -48.3867 -48.3780 -48.3780 -20.4584 -20.4584 -20.4204 -20.4204 -20.2908 -20.2908 -20.2667 -20.2667 -20.2509 -20.2509 -20.2274 -20.2274 -8.1226 -8.1226 1.0169 1.0169 1.6598 1.6598 1.7044 1.7044 5.8377 5.8377 8.7636 8.7636 9.0782 9.0782 10.2763 10.2764 k = 0.2347-0.1355 0.1916 ( 4356 PWs) bands (ev): -48.3865 -48.3865 -48.3781 -48.3781 -20.4581 -20.4581 -20.4214 -20.4214 -20.2912 -20.2912 -20.2652 -20.2652 -20.2522 -20.2522 -20.2271 -20.2271 -8.1123 -8.1123 0.9729 0.9729 1.6451 1.6451 1.6895 1.6895 5.9022 5.9022 8.7091 8.7091 9.0214 9.0214 10.3315 10.3317 k = 0.2449-0.1414 0.2000 ( 4356 PWs) bands (ev): -48.3864 -48.3864 -48.3782 -48.3782 -20.4578 -20.4578 -20.4224 -20.4224 -20.2916 -20.2916 -20.2636 -20.2636 -20.2536 -20.2536 -20.2269 -20.2269 -8.1019 -8.1019 0.9303 0.9303 1.6304 1.6304 1.6745 1.6745 5.9591 5.9591 8.6555 8.6555 8.9773 8.9773 10.3879 10.3882 k = 0.2551-0.1473 0.2083 ( 4336 PWs) bands (ev): -48.3862 -48.3862 -48.3783 -48.3783 -20.4575 -20.4575 -20.4234 -20.4234 -20.2919 -20.2919 -20.2619 -20.2619 -20.2549 -20.2549 -20.2266 -20.2266 -8.0915 -8.0915 0.8893 0.8893 1.6158 1.6158 1.6597 1.6597 6.0075 6.0075 8.6028 8.6028 8.9468 8.9468 10.4455 10.4458 k = 0.2653-0.1532 0.2166 ( 4336 PWs) bands (ev): -48.3861 -48.3861 -48.3785 -48.3785 -20.4572 -20.4572 -20.4245 -20.4245 -20.2922 -20.2922 -20.2603 -20.2603 -20.2562 -20.2562 -20.2264 -20.2264 -8.0811 -8.0811 0.8498 0.8498 1.6013 1.6013 1.6450 1.6450 6.0467 6.0467 8.5512 8.5512 8.9306 8.9306 10.5046 10.5050 k = 0.2755-0.1591 0.2250 ( 4340 PWs) bands (ev): -48.3860 -48.3860 -48.3786 -48.3786 -20.4570 -20.4570 -20.4256 -20.4256 -20.2926 -20.2926 -20.2587 -20.2587 -20.2574 -20.2574 -20.2262 -20.2262 -8.0707 -8.0707 0.8118 0.8118 1.5871 1.5871 1.6305 1.6305 6.0762 6.0762 8.5009 8.5009 8.9290 8.9290 10.5651 10.5654 k = 0.2857-0.1650 0.2333 ( 4340 PWs) bands (ev): -48.3859 -48.3859 -48.3787 -48.3787 -20.4567 -20.4567 -20.4268 -20.4268 -20.2929 -20.2929 -20.2588 -20.2588 -20.2570 -20.2570 -20.2260 -20.2260 -8.0604 -8.0604 0.7756 0.7756 1.5731 1.5731 1.6162 1.6162 6.0960 6.0960 8.4521 8.4521 8.9421 8.9421 10.6269 10.6272 k = 0.2959-0.1708 0.2416 ( 4340 PWs) bands (ev): -48.3857 -48.3857 -48.3788 -48.3788 -20.4566 -20.4566 -20.4278 -20.4278 -20.2933 -20.2933 -20.2598 -20.2598 -20.2556 -20.2556 -20.2257 -20.2257 -8.0503 -8.0503 0.7410 0.7410 1.5593 1.5593 1.6023 1.6023 6.1065 6.1065 8.4048 8.4048 8.9693 8.9693 10.6897 10.6897 k = 0.3061-0.1767 0.2499 ( 4344 PWs) bands (ev): -48.3856 -48.3856 -48.3790 -48.3790 -20.4564 -20.4564 -20.4289 -20.4289 -20.2937 -20.2937 -20.2610 -20.2610 -20.2541 -20.2541 -20.2255 -20.2255 -8.0403 -8.0403 0.7082 0.7082 1.5460 1.5460 1.5887 1.5887 6.1081 6.1081 8.3591 8.3591 9.0100 9.0100 10.7535 10.7538 k = 0.3163-0.1826 0.2583 ( 4344 PWs) bands (ev): -48.3855 -48.3855 -48.3791 -48.3791 -20.4562 -20.4562 -20.4300 -20.4300 -20.2940 -20.2940 -20.2621 -20.2621 -20.2525 -20.2525 -20.2252 -20.2252 -8.0306 -8.0306 0.6770 0.6770 1.5330 1.5330 1.5755 1.5755 6.1019 6.1019 8.3153 8.3153 9.0631 9.0631 10.8181 10.8183 k = 0.3265-0.1885 0.2666 ( 4344 PWs) bands (ev): -48.3854 -48.3854 -48.3792 -48.3792 -20.4561 -20.4561 -20.4311 -20.4311 -20.2943 -20.2943 -20.2632 -20.2632 -20.2510 -20.2510 -20.2250 -20.2250 -8.0210 -8.0210 0.6477 0.6477 1.5205 1.5205 1.5627 1.5627 6.0889 6.0889 8.2733 8.2733 9.1273 9.1273 10.8834 10.8835 k = 0.3367-0.1944 0.2749 ( 4352 PWs) bands (ev): -48.3853 -48.3853 -48.3793 -48.3793 -20.4559 -20.4559 -20.4322 -20.4322 -20.2946 -20.2946 -20.2642 -20.2642 -20.2496 -20.2496 -20.2248 -20.2248 -8.0118 -8.0118 0.6200 0.6200 1.5085 1.5085 1.5505 1.5505 6.0703 6.0703 8.2333 8.2333 9.2011 9.2011 10.9490 10.9491 k = 0.3469-0.2003 0.2833 ( 4348 PWs) bands (ev): -48.3851 -48.3851 -48.3794 -48.3794 -20.4558 -20.4558 -20.4332 -20.4332 -20.2950 -20.2950 -20.2651 -20.2651 -20.2482 -20.2482 -20.2246 -20.2246 -8.0030 -8.0030 0.5941 0.5941 1.4969 1.4969 1.5388 1.5388 6.0473 6.0473 8.1953 8.1953 9.2829 9.2829 11.0149 11.0149 k = 0.3571-0.2062 0.2916 ( 4348 PWs) bands (ev): -48.3850 -48.3850 -48.3795 -48.3795 -20.4556 -20.4556 -20.4343 -20.4343 -20.2952 -20.2952 -20.2660 -20.2660 -20.2468 -20.2468 -20.2244 -20.2244 -7.9945 -7.9945 0.5700 0.5700 1.4860 1.4860 1.5276 1.5276 6.0211 6.0211 8.1595 8.1595 9.3714 9.3714 11.0806 11.0806 k = 0.3673-0.2121 0.2999 ( 4348 PWs) bands (ev): -48.3849 -48.3849 -48.3796 -48.3796 -20.4555 -20.4555 -20.4352 -20.4352 -20.2955 -20.2955 -20.2668 -20.2668 -20.2455 -20.2455 -20.2243 -20.2243 -7.9864 -7.9864 0.5476 0.5476 1.4757 1.4757 1.5171 1.5171 5.9928 5.9928 8.1258 8.1258 9.4649 9.4649 11.1459 11.1461 k = 0.3776-0.2180 0.3083 ( 4340 PWs) bands (ev): -48.3848 -48.3848 -48.3797 -48.3797 -20.4554 -20.4554 -20.4362 -20.4362 -20.2958 -20.2958 -20.2676 -20.2676 -20.2441 -20.2441 -20.2241 -20.2241 -7.9787 -7.9787 0.5269 0.5269 1.4660 1.4660 1.5072 1.5072 5.9634 5.9634 8.0944 8.0944 9.5620 9.5620 11.2104 11.2104 k = 0.3878-0.2239 0.3166 ( 4332 PWs) bands (ev): -48.3847 -48.3847 -48.3798 -48.3798 -20.4553 -20.4553 -20.4370 -20.4370 -20.2960 -20.2960 -20.2682 -20.2682 -20.2430 -20.2430 -20.2239 -20.2239 -7.9715 -7.9715 0.5080 0.5080 1.4569 1.4569 1.4980 1.4980 5.9337 5.9337 8.0653 8.0653 9.6611 9.6611 11.2737 11.2737 k = 0.3980-0.2298 0.3249 ( 4324 PWs) bands (ev): -48.3846 -48.3846 -48.3799 -48.3799 -20.4552 -20.4552 -20.4377 -20.4377 -20.2963 -20.2963 -20.2688 -20.2688 -20.2419 -20.2419 -20.2237 -20.2237 -7.9649 -7.9649 0.4907 0.4907 1.4486 1.4486 1.4895 1.4895 5.9044 5.9044 8.0386 8.0386 9.7606 9.7606 11.3352 11.3352 k = 0.4082-0.2357 0.3333 ( 4320 PWs) bands (ev): -48.3846 -48.3846 -48.3799 -48.3799 -20.4551 -20.4551 -20.4385 -20.4385 -20.2964 -20.2964 -20.2694 -20.2694 -20.2409 -20.2409 -20.2235 -20.2235 -7.9588 -7.9588 0.4752 0.4752 1.4409 1.4409 1.4818 1.4818 5.8762 5.8762 8.0143 8.0143 9.8591 9.8591 11.3945 11.3945 k = 0.4184-0.2415 0.3416 ( 4320 PWs) bands (ev): -48.3845 -48.3845 -48.3800 -48.3800 -20.4550 -20.4550 -20.4392 -20.4392 -20.2966 -20.2966 -20.2699 -20.2699 -20.2400 -20.2400 -20.2234 -20.2234 -7.9532 -7.9532 0.4614 0.4614 1.4340 1.4340 1.4747 1.4747 5.8497 5.8497 7.9924 7.9924 9.9549 9.9549 11.4509 11.4509 k = 0.4286-0.2474 0.3499 ( 4320 PWs) bands (ev): -48.3844 -48.3844 -48.3801 -48.3801 -20.4550 -20.4550 -20.4398 -20.4398 -20.2968 -20.2968 -20.2703 -20.2703 -20.2393 -20.2393 -20.2232 -20.2232 -7.9483 -7.9483 0.4492 0.4492 1.4279 1.4279 1.4685 1.4685 5.8254 5.8254 7.9730 7.9730 10.0463 10.0463 11.5035 11.5035 k = 0.4388-0.2533 0.3583 ( 4320 PWs) bands (ev): -48.3844 -48.3844 -48.3801 -48.3801 -20.4550 -20.4550 -20.4403 -20.4403 -20.2970 -20.2970 -20.2707 -20.2707 -20.2386 -20.2386 -20.2232 -20.2232 -7.9439 -7.9439 0.4386 0.4386 1.4226 1.4226 1.4631 1.4631 5.8036 5.8036 7.9562 7.9562 10.1313 10.1313 11.5518 11.5518 k = 0.4490-0.2592 0.3666 ( 4328 PWs) bands (ev): -48.3843 -48.3843 -48.3802 -48.3802 -20.4550 -20.4550 -20.4409 -20.4409 -20.2971 -20.2971 -20.2711 -20.2711 -20.2380 -20.2380 -20.2232 -20.2232 -7.9402 -7.9402 0.4298 0.4298 1.4180 1.4180 1.4584 1.4584 5.7846 5.7846 7.9419 7.9419 10.2081 10.2081 11.5947 11.5947 k = 0.4592-0.2651 0.3749 ( 4324 PWs) bands (ev): -48.3843 -48.3843 -48.3802 -48.3802 -20.4549 -20.4549 -20.4412 -20.4412 -20.2972 -20.2972 -20.2713 -20.2713 -20.2375 -20.2375 -20.2231 -20.2231 -7.9372 -7.9372 0.4225 0.4225 1.4143 1.4143 1.4546 1.4546 5.7687 5.7687 7.9301 7.9301 10.2747 10.2747 11.6314 11.6314 k = 0.4694-0.2710 0.3833 ( 4332 PWs) bands (ev): -48.3843 -48.3843 -48.3802 -48.3802 -20.4549 -20.4549 -20.4416 -20.4416 -20.2973 -20.2973 -20.2716 -20.2716 -20.2371 -20.2371 -20.2231 -20.2231 -7.9348 -7.9348 0.4169 0.4169 1.4113 1.4113 1.4516 1.4516 5.7562 5.7562 7.9210 7.9210 10.3291 10.3291 11.6611 11.6611 k = 0.4796-0.2769 0.3916 ( 4340 PWs) bands (ev): -48.3843 -48.3843 -48.3802 -48.3802 -20.4549 -20.4549 -20.4419 -20.4419 -20.2973 -20.2973 -20.2718 -20.2718 -20.2368 -20.2368 -20.2231 -20.2231 -7.9331 -7.9331 0.4129 0.4129 1.4092 1.4092 1.4495 1.4495 5.7471 5.7471 7.9144 7.9144 10.3694 10.3694 11.6829 11.6829 k = 0.4898-0.2828 0.3999 ( 4344 PWs) bands (ev): -48.3843 -48.3843 -48.3802 -48.3802 -20.4549 -20.4549 -20.4421 -20.4421 -20.2974 -20.2974 -20.2719 -20.2719 -20.2366 -20.2366 -20.2231 -20.2231 -7.9320 -7.9320 0.4105 0.4105 1.4080 1.4080 1.4482 1.4482 5.7416 5.7416 7.9105 7.9105 10.3943 10.3943 11.6963 11.6963 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4550 -20.4550 -20.4421 -20.4421 -20.2975 -20.2975 -20.2720 -20.2720 -20.2367 -20.2367 -20.2231 -20.2231 -7.9317 -7.9317 0.4097 0.4097 1.4076 1.4076 1.4478 1.4478 5.7398 5.7398 7.9092 7.9092 10.4027 10.4027 11.7008 11.7008 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4550 -20.4550 -20.4421 -20.4421 -20.2975 -20.2975 -20.2720 -20.2720 -20.2367 -20.2367 -20.2231 -20.2231 -7.9317 -7.9317 0.4097 0.4097 1.4076 1.4076 1.4478 1.4478 5.7398 5.7398 7.9092 7.9092 10.4027 10.4027 11.7008 11.7008 k = 0.5000-0.2771 0.4164 ( 4348 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4549 -20.4549 -20.4421 -20.4421 -20.2974 -20.2974 -20.2720 -20.2720 -20.2366 -20.2366 -20.2231 -20.2231 -7.9317 -7.9317 0.4105 0.4105 1.4067 1.4067 1.4469 1.4469 5.7427 5.7427 7.9117 7.9117 10.4001 10.4001 11.6879 11.6879 k = 0.5000-0.2656 0.4246 ( 4342 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4548 -20.4548 -20.4421 -20.4421 -20.2973 -20.2973 -20.2720 -20.2720 -20.2366 -20.2366 -20.2232 -20.2232 -7.9317 -7.9317 0.4129 0.4129 1.4040 1.4040 1.4443 1.4443 5.7512 5.7512 7.9191 7.9191 10.3921 10.3921 11.6386 11.6386 k = 0.5000-0.2540 0.4327 ( 4330 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4547 -20.4547 -20.4420 -20.4420 -20.2971 -20.2971 -20.2720 -20.2720 -20.2366 -20.2366 -20.2233 -20.2233 -7.9316 -7.9316 0.4170 0.4170 1.3994 1.3994 1.4401 1.4401 5.7654 5.7654 7.9315 7.9315 10.3790 10.3790 11.5596 11.5596 k = 0.5000-0.2425 0.4409 ( 4326 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4545 -20.4545 -20.4421 -20.4421 -20.2969 -20.2969 -20.2721 -20.2721 -20.2366 -20.2366 -20.2235 -20.2235 -7.9316 -7.9316 0.4228 0.4228 1.3927 1.3927 1.4345 1.4345 5.7851 5.7851 7.9487 7.9487 10.3607 10.3607 11.4584 11.4584 k = 0.5000-0.2309 0.4491 ( 4322 PWs) bands (ev): -48.3841 -48.3841 -48.3803 -48.3803 -20.4544 -20.4544 -20.4421 -20.4421 -20.2967 -20.2967 -20.2721 -20.2721 -20.2366 -20.2366 -20.2237 -20.2237 -7.9316 -7.9316 0.4301 0.4301 1.3838 1.3838 1.4279 1.4279 5.8101 5.8101 7.9707 7.9707 10.3374 10.3374 11.3408 11.3408 k = 0.5000-0.2194 0.4572 ( 4330 PWs) bands (ev): -48.3841 -48.3841 -48.3804 -48.3804 -20.4541 -20.4541 -20.4421 -20.4421 -20.2964 -20.2964 -20.2723 -20.2723 -20.2366 -20.2366 -20.2241 -20.2241 -7.9315 -7.9315 0.4391 0.4391 1.3726 1.3726 1.4206 1.4206 5.8404 5.8404 7.9973 7.9973 10.3091 10.3091 11.2117 11.2117 k = 0.5000-0.2078 0.4654 ( 4330 PWs) bands (ev): -48.3840 -48.3840 -48.3804 -48.3804 -20.4539 -20.4539 -20.4422 -20.4422 -20.2960 -20.2960 -20.2725 -20.2725 -20.2366 -20.2366 -20.2246 -20.2246 -7.9315 -7.9315 0.4496 0.4496 1.3589 1.3589 1.4128 1.4128 5.8757 5.8757 8.0285 8.0285 10.2761 10.2761 11.0751 11.0751 k = 0.5000-0.1963 0.4736 ( 4322 PWs) bands (ev): -48.3840 -48.3840 -48.3805 -48.3805 -20.4535 -20.4535 -20.4423 -20.4423 -20.2955 -20.2955 -20.2727 -20.2727 -20.2365 -20.2365 -20.2250 -20.2250 -7.9314 -7.9314 0.4617 0.4617 1.3428 1.3428 1.4047 1.4047 5.9156 5.9156 8.0641 8.0641 10.2386 10.2386 10.9337 10.9337 k = 0.5000-0.1848 0.4817 ( 4322 PWs) bands (ev): -48.3839 -48.3839 -48.3805 -48.3805 -20.4532 -20.4532 -20.4423 -20.4423 -20.2950 -20.2950 -20.2730 -20.2730 -20.2365 -20.2365 -20.2255 -20.2255 -7.9313 -7.9313 0.4753 0.4753 1.3244 1.3244 1.3965 1.3965 5.9600 5.9600 8.1039 8.1039 10.1966 10.1966 10.7897 10.7897 k = 0.5000-0.1732 0.4899 ( 4326 PWs) bands (ev): -48.3838 -48.3838 -48.3806 -48.3806 -20.4528 -20.4528 -20.4425 -20.4425 -20.2945 -20.2945 -20.2733 -20.2733 -20.2365 -20.2365 -20.2261 -20.2261 -7.9313 -7.9313 0.4904 0.4904 1.3039 1.3039 1.3881 1.3881 6.0083 6.0083 8.1478 8.1478 10.1505 10.1505 10.6450 10.6450 k = 0.5000-0.1617 0.4981 ( 4328 PWs) bands (ev): -48.3838 -48.3838 -48.3807 -48.3807 -20.4525 -20.4525 -20.4426 -20.4426 -20.2940 -20.2940 -20.2736 -20.2736 -20.2365 -20.2365 -20.2266 -20.2266 -7.9312 -7.9312 0.5070 0.5070 1.2815 1.2815 1.3797 1.3797 6.0602 6.0602 8.1955 8.1955 10.1005 10.1005 10.5009 10.5009 k = 0.5000-0.1501 0.5062 ( 4324 PWs) bands (ev): -48.3837 -48.3837 -48.3808 -48.3808 -20.4521 -20.4521 -20.4427 -20.4427 -20.2933 -20.2933 -20.2739 -20.2739 -20.2365 -20.2365 -20.2272 -20.2272 -7.9311 -7.9311 0.5250 0.5250 1.2574 1.2574 1.3714 1.3714 6.1153 6.1153 8.2468 8.2468 10.0468 10.0468 10.3586 10.3586 k = 0.5000-0.1386 0.5144 ( 4326 PWs) bands (ev): -48.3836 -48.3836 -48.3809 -48.3809 -20.4517 -20.4517 -20.4428 -20.4428 -20.2927 -20.2927 -20.2744 -20.2744 -20.2364 -20.2364 -20.2278 -20.2278 -7.9311 -7.9311 0.5444 0.5444 1.2318 1.2318 1.3632 1.3632 6.1729 6.1729 8.3016 8.3016 9.9897 9.9897 10.2192 10.2192 k = 0.5000-0.1270 0.5226 ( 4324 PWs) bands (ev): -48.3835 -48.3835 -48.3810 -48.3810 -20.4512 -20.4512 -20.4430 -20.4430 -20.2919 -20.2919 -20.2748 -20.2748 -20.2364 -20.2364 -20.2284 -20.2284 -7.9310 -7.9310 0.5651 0.5651 1.2048 1.2048 1.3552 1.3552 6.2324 6.2324 8.3595 8.3595 9.9294 9.9294 10.0837 10.0837 k = 0.5000-0.1155 0.5307 ( 4318 PWs) bands (ev): -48.3834 -48.3834 -48.3810 -48.3810 -20.4507 -20.4507 -20.4432 -20.4432 -20.2912 -20.2912 -20.2753 -20.2753 -20.2362 -20.2362 -20.2290 -20.2290 -7.9309 -7.9309 0.5871 0.5871 1.1767 1.1767 1.3475 1.3475 6.2931 6.2931 8.4205 8.4205 9.8662 9.8662 9.9533 9.9533 k = 0.5000-0.1039 0.5389 ( 4320 PWs) bands (ev): -48.3833 -48.3833 -48.3811 -48.3811 -20.4503 -20.4503 -20.4434 -20.4434 -20.2904 -20.2904 -20.2758 -20.2758 -20.2361 -20.2361 -20.2296 -20.2296 -7.9308 -7.9308 0.6103 0.6103 1.1476 1.1476 1.3403 1.3403 6.3541 6.3541 8.4841 8.4841 9.7997 9.7997 9.8295 9.8295 k = 0.5000-0.0924 0.5471 ( 4316 PWs) bands (ev): -48.3832 -48.3832 -48.3813 -48.3813 -20.4499 -20.4499 -20.4435 -20.4435 -20.2896 -20.2896 -20.2764 -20.2764 -20.2360 -20.2360 -20.2302 -20.2302 -7.9308 -7.9308 0.6347 0.6347 1.1176 1.1176 1.3335 1.3335 6.4144 6.4144 8.5502 8.5502 9.7095 9.7095 9.7342 9.7342 k = 0.5000-0.0808 0.5552 ( 4320 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4495 -20.4495 -20.4437 -20.4437 -20.2888 -20.2888 -20.2770 -20.2770 -20.2359 -20.2359 -20.2308 -20.2308 -7.9307 -7.9307 0.6601 0.6601 1.0870 1.0870 1.3273 1.3273 6.4728 6.4728 8.6186 8.6186 9.6013 9.6013 9.6632 9.6632 k = 0.5000-0.0693 0.5634 ( 4332 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4491 -20.4491 -20.4440 -20.4440 -20.2880 -20.2880 -20.2777 -20.2777 -20.2358 -20.2358 -20.2314 -20.2314 -7.9307 -7.9307 0.6866 0.6866 1.0559 1.0559 1.3218 1.3218 6.5281 6.5281 8.6889 8.6889 9.5022 9.5022 9.5912 9.5912 k = 0.5000-0.0577 0.5715 ( 4332 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4487 -20.4487 -20.4442 -20.4442 -20.2871 -20.2871 -20.2784 -20.2784 -20.2356 -20.2356 -20.2320 -20.2320 -7.9306 -7.9306 0.7140 0.7140 1.0245 1.0245 1.3170 1.3170 6.5789 6.5789 8.7609 8.7609 9.4142 9.4142 9.5178 9.5178 k = 0.5000-0.0462 0.5797 ( 4336 PWs) bands (ev): -48.3827 -48.3827 -48.3817 -48.3817 -20.4483 -20.4483 -20.4444 -20.4444 -20.2863 -20.2863 -20.2791 -20.2791 -20.2354 -20.2354 -20.2325 -20.2325 -7.9306 -7.9306 0.7421 0.7421 0.9929 0.9929 1.3130 1.3130 6.6235 6.6235 8.8343 8.8343 9.3391 9.3391 9.4431 9.4431 k = 0.5000-0.0346 0.5879 ( 4330 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4480 -20.4480 -20.4446 -20.4446 -20.2854 -20.2854 -20.2798 -20.2798 -20.2351 -20.2351 -20.2330 -20.2330 -7.9305 -7.9305 0.7708 0.7708 0.9615 0.9615 1.3098 1.3098 6.6603 6.6603 8.9090 8.9090 9.2785 9.2785 9.3676 9.3676 k = 0.5000-0.0231 0.5960 ( 4334 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4478 -20.4478 -20.4448 -20.4448 -20.2847 -20.2847 -20.2804 -20.2804 -20.2349 -20.2349 -20.2334 -20.2334 -7.9305 -7.9305 0.7998 0.7998 0.9305 0.9305 1.3076 1.3076 6.6880 6.6880 8.9845 8.9845 9.2339 9.2339 9.2914 9.2914 k = 0.5000-0.0115 0.6042 ( 4348 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4476 -20.4476 -20.4450 -20.4450 -20.2841 -20.2841 -20.2811 -20.2811 -20.2346 -20.2346 -20.2338 -20.2338 -7.9305 -7.9305 0.8278 0.8278 0.9013 0.9013 1.3062 1.3062 6.7051 6.7051 9.0605 9.0605 9.2065 9.2065 9.2150 9.2150 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4476 -20.4476 -20.4451 -20.4451 -20.2838 -20.2838 -20.2814 -20.2814 -20.2344 -20.2344 -20.2341 -20.2341 -7.9305 -7.9305 0.8450 0.8450 0.8837 0.8837 1.3057 1.3057 6.7110 6.7110 9.1288 9.1288 9.1466 9.1466 9.1973 9.1973 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4476 -20.4476 -20.4451 -20.4451 -20.2838 -20.2838 -20.2814 -20.2814 -20.2344 -20.2344 -20.2341 -20.2341 -7.9305 -7.9305 0.8450 0.8450 0.8837 0.8837 1.3057 1.3057 6.7110 6.7110 9.1288 9.1288 9.1466 9.1466 9.1973 9.1973 k = 0.4931 0.0120 0.6124 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4476 -20.4476 -20.4450 -20.4450 -20.2840 -20.2840 -20.2812 -20.2812 -20.2346 -20.2346 -20.2340 -20.2340 -7.9306 -7.9306 0.8355 0.8355 0.8927 0.8927 1.3072 1.3072 6.7090 6.7090 9.0597 9.0597 9.1913 9.1913 9.2265 9.2265 k = 0.4861 0.0241 0.6124 ( 4337 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4476 -20.4476 -20.4449 -20.4449 -20.2843 -20.2843 -20.2808 -20.2808 -20.2348 -20.2348 -20.2337 -20.2337 -7.9308 -7.9308 0.8183 0.8183 0.9079 0.9079 1.3119 1.3119 6.7033 6.7033 8.9757 8.9757 9.2441 9.2441 9.2720 9.2720 k = 0.4792 0.0361 0.6124 ( 4339 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4477 -20.4477 -20.4448 -20.4448 -20.2847 -20.2847 -20.2804 -20.2804 -20.2350 -20.2350 -20.2336 -20.2336 -7.9311 -7.9311 0.8001 0.8001 0.9224 0.9224 1.3199 1.3199 6.6938 6.6938 8.8951 8.8951 9.2969 9.2969 9.3241 9.3241 k = 0.4722 0.0481 0.6124 ( 4337 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4478 -20.4478 -20.4447 -20.4447 -20.2851 -20.2851 -20.2799 -20.2799 -20.2352 -20.2352 -20.2334 -20.2334 -7.9315 -7.9315 0.7823 0.7823 0.9346 0.9346 1.3313 1.3313 6.6809 6.6809 8.8194 8.8194 9.3492 9.3492 9.3818 9.3818 k = 0.4653 0.0601 0.6124 ( 4335 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4479 -20.4479 -20.4445 -20.4445 -20.2856 -20.2856 -20.2794 -20.2794 -20.2353 -20.2353 -20.2333 -20.2333 -7.9320 -7.9320 0.7653 0.7653 0.9442 0.9442 1.3456 1.3456 6.6648 6.6648 8.7491 8.7491 9.4005 9.4005 9.4450 9.4450 k = 0.4583 0.0722 0.6124 ( 4331 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4480 -20.4480 -20.4444 -20.4444 -20.2860 -20.2860 -20.2788 -20.2788 -20.2355 -20.2355 -20.2332 -20.2332 -7.9326 -7.9326 0.7493 0.7493 0.9512 0.9512 1.3626 1.3626 6.6460 6.6460 8.6844 8.6844 9.4504 9.4504 9.5133 9.5133 k = 0.4514 0.0842 0.6124 ( 4331 PWs) bands (ev): -48.3827 -48.3827 -48.3817 -48.3817 -20.4480 -20.4480 -20.4443 -20.4443 -20.2864 -20.2864 -20.2784 -20.2784 -20.2357 -20.2357 -20.2331 -20.2331 -7.9332 -7.9332 0.7343 0.7343 0.9560 0.9560 1.3815 1.3815 6.6250 6.6250 8.6255 8.6255 9.4984 9.4984 9.5867 9.5867 k = 0.4444 0.0962 0.6124 ( 4333 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4481 -20.4481 -20.4441 -20.4441 -20.2868 -20.2868 -20.2779 -20.2779 -20.2358 -20.2358 -20.2330 -20.2330 -7.9338 -7.9338 0.7205 0.7205 0.9590 0.9590 1.4017 1.4017 6.6026 6.6026 8.5724 8.5724 9.5443 9.5443 9.6649 9.6649 k = 0.4375 0.1083 0.6124 ( 4328 PWs) bands (ev): -48.3828 -48.3828 -48.3816 -48.3816 -20.4482 -20.4482 -20.4440 -20.4440 -20.2871 -20.2871 -20.2775 -20.2775 -20.2359 -20.2359 -20.2330 -20.2330 -7.9344 -7.9344 0.7078 0.7078 0.9605 0.9605 1.4223 1.4223 6.5793 6.5793 8.5250 8.5250 9.5875 9.5875 9.7475 9.7475 k = 0.4306 0.1203 0.6124 ( 4326 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4482 -20.4482 -20.4439 -20.4439 -20.2874 -20.2874 -20.2770 -20.2770 -20.2360 -20.2360 -20.2329 -20.2329 -7.9349 -7.9349 0.6964 0.6964 0.9609 0.9609 1.4427 1.4427 6.5560 6.5560 8.4833 8.4833 9.6277 9.6277 9.8342 9.8342 k = 0.4236 0.1323 0.6124 ( 4331 PWs) bands (ev): -48.3829 -48.3829 -48.3815 -48.3815 -20.4483 -20.4483 -20.4438 -20.4438 -20.2877 -20.2877 -20.2767 -20.2767 -20.2362 -20.2362 -20.2329 -20.2329 -7.9355 -7.9355 0.6862 0.6862 0.9606 0.9606 1.4623 1.4623 6.5333 6.5333 8.4470 8.4470 9.6644 9.6644 9.9247 9.9247 k = 0.4167 0.1443 0.6124 ( 4339 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4438 -20.4438 -20.2880 -20.2880 -20.2764 -20.2764 -20.2363 -20.2363 -20.2330 -20.2330 -7.9360 -7.9360 0.6773 0.6773 0.9598 0.9598 1.4804 1.4804 6.5119 6.5119 8.4160 8.4160 9.6973 9.6973 10.0184 10.0184 k = 0.4097 0.1564 0.6124 ( 4336 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4437 -20.4437 -20.2882 -20.2882 -20.2761 -20.2761 -20.2363 -20.2363 -20.2329 -20.2329 -7.9364 -7.9364 0.6698 0.6698 0.9589 0.9589 1.4966 1.4966 6.4926 6.4926 8.3901 8.3901 9.7259 9.7259 10.1148 10.1148 k = 0.4028 0.1684 0.6124 ( 4338 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4437 -20.4437 -20.2884 -20.2884 -20.2759 -20.2759 -20.2364 -20.2364 -20.2329 -20.2329 -7.9368 -7.9368 0.6636 0.6636 0.9579 0.9579 1.5105 1.5105 6.4759 6.4759 8.3692 8.3692 9.7499 9.7499 10.2130 10.2130 k = 0.3958 0.1804 0.6124 ( 4340 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2886 -20.2886 -20.2757 -20.2757 -20.2365 -20.2365 -20.2329 -20.2329 -7.9371 -7.9371 0.6588 0.6588 0.9570 0.9570 1.5216 1.5216 6.4624 6.4624 8.3531 8.3531 9.7689 9.7689 10.3113 10.3113 k = 0.3889 0.1925 0.6124 ( 4342 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2887 -20.2887 -20.2756 -20.2756 -20.2365 -20.2365 -20.2330 -20.2330 -7.9373 -7.9373 0.6553 0.6553 0.9563 0.9563 1.5298 1.5298 6.4524 6.4524 8.3417 8.3417 9.7827 9.7827 10.4063 10.4063 k = 0.3819 0.2045 0.6124 ( 4340 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2887 -20.2887 -20.2755 -20.2755 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6532 0.6532 0.9558 0.9558 1.5348 1.5348 6.4463 6.4463 8.3349 8.3349 9.7911 9.7911 10.4877 10.4877 k = 0.3750 0.2165 0.6124 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.3750 0.2165 0.6124 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.3678 0.2123 0.6006 ( 4346 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4478 -20.4478 -20.4438 -20.4438 -20.2877 -20.2877 -20.2759 -20.2759 -20.2365 -20.2365 -20.2341 -20.2341 -7.9391 -7.9391 0.6793 0.6793 0.9194 0.9194 1.5479 1.5479 6.5120 6.5120 8.3289 8.3289 9.7417 9.7417 10.4476 10.4476 k = 0.3606 0.2082 0.5888 ( 4344 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4471 -20.4471 -20.4439 -20.4439 -20.2867 -20.2867 -20.2762 -20.2762 -20.2365 -20.2365 -20.2352 -20.2352 -7.9409 -7.9409 0.7070 0.7070 0.8844 0.8844 1.5597 1.5597 6.5814 6.5814 8.3143 8.3143 9.6899 9.6899 10.3726 10.3726 k = 0.3534 0.2040 0.5770 ( 4334 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4465 -20.4465 -20.4440 -20.4440 -20.2856 -20.2856 -20.2765 -20.2765 -20.2367 -20.2367 -20.2360 -20.2360 -7.9430 -7.9430 0.7353 0.7353 0.8515 0.8515 1.5719 1.5719 6.6522 6.6522 8.2888 8.2888 9.6386 9.6386 10.3004 10.3004 k = 0.3462 0.1999 0.5653 ( 4334 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4460 -20.4460 -20.4439 -20.4439 -20.2846 -20.2846 -20.2768 -20.2768 -20.2376 -20.2376 -20.2362 -20.2362 -7.9454 -7.9454 0.7623 0.7623 0.8222 0.8222 1.5843 1.5843 6.7243 6.7243 8.2530 8.2530 9.5882 9.5882 10.2312 10.2312 k = 0.3389 0.1957 0.5535 ( 4338 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4459 -20.4459 -20.4435 -20.4435 -20.2835 -20.2835 -20.2772 -20.2772 -20.2389 -20.2389 -20.2362 -20.2362 -7.9482 -7.9482 0.7735 0.7735 0.8117 0.8117 1.5969 1.5969 6.7976 6.7976 8.2078 8.2078 9.5389 9.5389 10.1653 10.1653 k = 0.3317 0.1915 0.5417 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4459 -20.4459 -20.4429 -20.4429 -20.2823 -20.2823 -20.2775 -20.2775 -20.2401 -20.2401 -20.2362 -20.2362 -7.9512 -7.9512 0.7533 0.7533 0.8353 0.8353 1.6097 1.6097 6.8719 6.8719 8.1543 8.1543 9.4909 9.4909 10.1026 10.1026 k = 0.3245 0.1874 0.5299 ( 4342 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4461 -20.4461 -20.4421 -20.4421 -20.2813 -20.2813 -20.2776 -20.2776 -20.2414 -20.2414 -20.2362 -20.2362 -7.9546 -7.9546 0.7289 0.7289 0.8662 0.8662 1.6226 1.6226 6.9469 6.9469 8.0939 8.0939 9.4444 9.4444 10.0435 10.0435 k = 0.3173 0.1832 0.5182 ( 4337 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4463 -20.4463 -20.4413 -20.4413 -20.2804 -20.2804 -20.2776 -20.2776 -20.2427 -20.2427 -20.2362 -20.2362 -7.9584 -7.9584 0.7059 0.7059 0.8988 0.8988 1.6355 1.6355 7.0222 7.0222 8.0281 8.0281 9.3995 9.3995 9.9880 9.9880 k = 0.3101 0.1790 0.5064 ( 4331 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4466 -20.4466 -20.4404 -20.4404 -20.2800 -20.2800 -20.2771 -20.2771 -20.2441 -20.2441 -20.2361 -20.2361 -7.9626 -7.9626 0.6851 0.6851 0.9323 0.9323 1.6485 1.6485 7.0972 7.0972 7.9586 7.9586 9.3566 9.3566 9.9363 9.9363 k = 0.3029 0.1749 0.4946 ( 4329 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4470 -20.4470 -20.4394 -20.4394 -20.2799 -20.2799 -20.2761 -20.2761 -20.2454 -20.2454 -20.2360 -20.2360 -7.9671 -7.9671 0.6669 0.6669 0.9663 0.9663 1.6615 1.6615 7.1705 7.1705 7.8875 7.8875 9.3156 9.3156 9.8885 9.8885 k = 0.2957 0.1707 0.4828 ( 4341 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4474 -20.4474 -20.4384 -20.4384 -20.2802 -20.2802 -20.2749 -20.2749 -20.2469 -20.2469 -20.2359 -20.2359 -7.9721 -7.9721 0.6514 0.6514 1.0009 1.0009 1.6744 1.6744 7.2397 7.2397 7.8183 7.8183 9.2769 9.2769 9.8447 9.8447 k = 0.2885 0.1665 0.4711 ( 4345 PWs) bands (ev): -48.3833 -48.3833 -48.3812 -48.3812 -20.4478 -20.4478 -20.4375 -20.4375 -20.2804 -20.2804 -20.2737 -20.2737 -20.2482 -20.2482 -20.2359 -20.2359 -7.9774 -7.9774 0.6387 0.6387 1.0357 1.0357 1.6871 1.6871 7.2990 7.2990 7.7572 7.7572 9.2404 9.2404 9.8050 9.8050 k = 0.2812 0.1624 0.4593 ( 4345 PWs) bands (ev): -48.3835 -48.3835 -48.3811 -48.3811 -20.4482 -20.4482 -20.4365 -20.4365 -20.2807 -20.2807 -20.2723 -20.2723 -20.2497 -20.2497 -20.2358 -20.2358 -7.9832 -7.9832 0.6291 0.6291 1.0708 1.0708 1.6997 1.6997 7.3368 7.3368 7.7166 7.7166 9.2065 9.2065 9.7694 9.7694 k = 0.2740 0.1582 0.4475 ( 4349 PWs) bands (ev): -48.3837 -48.3837 -48.3809 -48.3809 -20.4486 -20.4486 -20.4355 -20.4355 -20.2810 -20.2810 -20.2709 -20.2709 -20.2511 -20.2511 -20.2358 -20.2358 -7.9893 -7.9893 0.6224 0.6224 1.1061 1.1061 1.7121 1.7121 7.3366 7.3366 7.7132 7.7132 9.1752 9.1752 9.7381 9.7381 k = 0.2668 0.1541 0.4357 ( 4347 PWs) bands (ev): -48.3839 -48.3839 -48.3807 -48.3807 -20.4491 -20.4491 -20.4345 -20.4345 -20.2813 -20.2813 -20.2695 -20.2695 -20.2525 -20.2525 -20.2356 -20.2356 -7.9958 -7.9958 0.6189 0.6189 1.1413 1.1413 1.7242 1.7242 7.2959 7.2959 7.7500 7.7500 9.1465 9.1465 9.7112 9.7112 k = 0.2596 0.1499 0.4240 ( 4347 PWs) bands (ev): -48.3840 -48.3840 -48.3805 -48.3805 -20.4496 -20.4496 -20.4335 -20.4335 -20.2816 -20.2816 -20.2681 -20.2681 -20.2539 -20.2539 -20.2355 -20.2355 -8.0027 -8.0027 0.6186 0.6186 1.1766 1.1766 1.7360 1.7360 7.2294 7.2294 7.8127 7.8127 9.1207 9.1207 9.6887 9.6887 k = 0.2524 0.1457 0.4122 ( 4335 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4500 -20.4500 -20.4323 -20.4323 -20.2819 -20.2819 -20.2665 -20.2665 -20.2553 -20.2553 -20.2353 -20.2353 -8.0099 -8.0099 0.6214 0.6214 1.2116 1.2116 1.7474 1.7474 7.1495 7.1495 7.8888 7.8888 9.0978 9.0978 9.6707 9.6707 k = 0.2452 0.1416 0.4004 ( 4335 PWs) bands (ev): -48.3844 -48.3844 -48.3802 -48.3802 -20.4505 -20.4505 -20.4313 -20.4313 -20.2821 -20.2821 -20.2650 -20.2650 -20.2567 -20.2567 -20.2352 -20.2352 -8.0175 -8.0175 0.6275 0.6275 1.2464 1.2464 1.7585 1.7585 7.0628 7.0628 7.9721 7.9721 9.0779 9.0779 9.6572 9.6572 k = 0.2380 0.1374 0.3886 ( 4347 PWs) bands (ev): -48.3846 -48.3846 -48.3800 -48.3800 -20.4510 -20.4510 -20.4304 -20.4304 -20.2824 -20.2824 -20.2636 -20.2636 -20.2581 -20.2581 -20.2352 -20.2352 -8.0254 -8.0254 0.6368 0.6368 1.2808 1.2808 1.7692 1.7692 6.9722 6.9722 8.0598 8.0598 9.0610 9.0610 9.6482 9.6482 k = 0.2308 0.1332 0.3768 ( 4347 PWs) bands (ev): -48.3848 -48.3848 -48.3798 -48.3798 -20.4515 -20.4515 -20.4293 -20.4293 -20.2826 -20.2826 -20.2621 -20.2621 -20.2595 -20.2595 -20.2351 -20.2351 -8.0337 -8.0337 0.6493 0.6493 1.3149 1.3149 1.7795 1.7795 6.8791 6.8791 8.1503 8.1503 9.0473 9.0473 9.6439 9.6439 k = 0.2236 0.1291 0.3651 ( 4343 PWs) bands (ev): -48.3850 -48.3850 -48.3796 -48.3796 -20.4520 -20.4520 -20.4283 -20.4283 -20.2829 -20.2829 -20.2609 -20.2609 -20.2605 -20.2605 -20.2349 -20.2349 -8.0422 -8.0422 0.6651 0.6651 1.3484 1.3484 1.7893 1.7893 6.7844 6.7844 8.2428 8.2428 9.0368 9.0368 9.6442 9.6442 k = 0.2163 0.1249 0.3533 ( 4337 PWs) bands (ev): -48.3851 -48.3851 -48.3794 -48.3794 -20.4526 -20.4526 -20.4272 -20.4272 -20.2831 -20.2831 -20.2622 -20.2622 -20.2590 -20.2590 -20.2348 -20.2348 -8.0510 -8.0510 0.6840 0.6840 1.3813 1.3813 1.7987 1.7987 6.6887 6.6887 8.3368 8.3368 9.0295 9.0295 9.6491 9.6491 k = 0.2091 0.1207 0.3415 ( 4339 PWs) bands (ev): -48.3853 -48.3853 -48.3793 -48.3793 -20.4531 -20.4531 -20.4262 -20.4262 -20.2834 -20.2834 -20.2636 -20.2636 -20.2574 -20.2574 -20.2346 -20.2346 -8.0600 -8.0600 0.7061 0.7061 1.4135 1.4135 1.8076 1.8076 6.5923 6.5923 8.4319 8.4319 9.0254 9.0254 9.6587 9.6587 k = 0.2019 0.1166 0.3297 ( 4349 PWs) bands (ev): -48.3855 -48.3855 -48.3791 -48.3791 -20.4537 -20.4537 -20.4252 -20.4252 -20.2837 -20.2837 -20.2650 -20.2650 -20.2559 -20.2559 -20.2344 -20.2344 -8.0692 -8.0692 0.7313 0.7313 1.4449 1.4449 1.8159 1.8159 6.4954 6.4954 8.5275 8.5275 9.0245 9.0245 9.6730 9.6730 k = 0.1947 0.1124 0.3180 ( 4341 PWs) bands (ev): -48.3857 -48.3857 -48.3789 -48.3789 -20.4542 -20.4542 -20.4242 -20.4242 -20.2838 -20.2838 -20.2663 -20.2663 -20.2545 -20.2545 -20.2343 -20.2343 -8.0785 -8.0785 0.7596 0.7596 1.4756 1.4756 1.8238 1.8238 6.3982 6.3982 8.6235 8.6235 9.0268 9.0268 9.6919 9.6919 k = 0.1875 0.1083 0.3062 ( 4345 PWs) bands (ev): -48.3858 -48.3858 -48.3788 -48.3788 -20.4547 -20.4547 -20.4232 -20.4232 -20.2840 -20.2840 -20.2675 -20.2675 -20.2530 -20.2530 -20.2341 -20.2341 -8.0880 -8.0880 0.7908 0.7908 1.5053 1.5053 1.8312 1.8312 6.3009 6.3009 8.7194 8.7194 9.0324 9.0324 9.7155 9.7155 k = 0.1803 0.1041 0.2944 ( 4349 PWs) bands (ev): -48.3860 -48.3860 -48.3786 -48.3786 -20.4553 -20.4553 -20.4223 -20.4223 -20.2842 -20.2842 -20.2688 -20.2688 -20.2516 -20.2516 -20.2339 -20.2339 -8.0976 -8.0976 0.8249 0.8249 1.5341 1.5341 1.8381 1.8381 6.2035 6.2035 8.8147 8.8147 9.0411 9.0411 9.7436 9.7436 k = 0.1731 0.0999 0.2826 ( 4351 PWs) bands (ev): -48.3862 -48.3862 -48.3784 -48.3784 -20.4558 -20.4558 -20.4214 -20.4214 -20.2844 -20.2844 -20.2701 -20.2701 -20.2502 -20.2502 -20.2338 -20.2338 -8.1073 -8.1073 0.8617 0.8617 1.5619 1.5619 1.8445 1.8445 6.1062 6.1062 8.9092 8.9092 9.0528 9.0528 9.7764 9.7764 k = 0.1659 0.0958 0.2709 ( 4361 PWs) bands (ev): -48.3863 -48.3863 -48.3783 -48.3783 -20.4564 -20.4564 -20.4205 -20.4205 -20.2846 -20.2846 -20.2713 -20.2713 -20.2488 -20.2488 -20.2336 -20.2336 -8.1169 -8.1169 0.9012 0.9012 1.5887 1.5887 1.8504 1.8504 6.0090 6.0090 9.0022 9.0022 9.0676 9.0676 9.8136 9.8136 k = 0.1587 0.0916 0.2591 ( 4359 PWs) bands (ev): -48.3865 -48.3865 -48.3781 -48.3781 -20.4569 -20.4569 -20.4196 -20.4196 -20.2847 -20.2847 -20.2725 -20.2725 -20.2474 -20.2474 -20.2334 -20.2334 -8.1266 -8.1266 0.9433 0.9433 1.6143 1.6143 1.8558 1.8558 5.9121 5.9121 9.0851 9.0851 9.0931 9.0931 9.8553 9.8553 k = 0.1514 0.0874 0.2473 ( 4357 PWs) bands (ev): -48.3867 -48.3867 -48.3780 -48.3780 -20.4574 -20.4574 -20.4187 -20.4187 -20.2849 -20.2849 -20.2736 -20.2736 -20.2461 -20.2461 -20.2331 -20.2331 -8.1361 -8.1361 0.9877 0.9877 1.6388 1.6388 1.8608 1.8608 5.8156 5.8156 9.1055 9.1055 9.1813 9.1813 9.9013 9.9013 k = 0.1442 0.0833 0.2355 ( 4361 PWs) bands (ev): -48.3868 -48.3868 -48.3779 -48.3779 -20.4579 -20.4579 -20.4179 -20.4179 -20.2850 -20.2850 -20.2747 -20.2747 -20.2448 -20.2448 -20.2329 -20.2329 -8.1456 -8.1456 1.0343 1.0343 1.6621 1.6621 1.8654 1.8654 5.7196 5.7196 9.1283 9.1283 9.2659 9.2659 9.9516 9.9516 k = 0.1370 0.0791 0.2238 ( 4361 PWs) bands (ev): -48.3870 -48.3870 -48.3777 -48.3777 -20.4584 -20.4584 -20.4171 -20.4171 -20.2851 -20.2851 -20.2757 -20.2757 -20.2435 -20.2435 -20.2328 -20.2328 -8.1549 -8.1549 1.0829 1.0829 1.6842 1.6842 1.8696 1.8696 5.6243 5.6243 9.1536 9.1536 9.3461 9.3461 10.0060 10.0060 k = 0.1298 0.0749 0.2120 ( 4361 PWs) bands (ev): -48.3871 -48.3871 -48.3776 -48.3776 -20.4589 -20.4589 -20.4164 -20.4164 -20.2852 -20.2852 -20.2767 -20.2767 -20.2423 -20.2423 -20.2326 -20.2326 -8.1640 -8.1640 1.1333 1.1333 1.7052 1.7052 1.8734 1.8734 5.5297 5.5297 9.1810 9.1810 9.4207 9.4207 9.9946 9.9946 k = 0.1226 0.0708 0.2002 ( 4365 PWs) bands (ev): -48.3872 -48.3872 -48.3775 -48.3775 -20.4594 -20.4594 -20.4156 -20.4156 -20.2853 -20.2853 -20.2778 -20.2778 -20.2411 -20.2411 -20.2324 -20.2324 -8.1729 -8.1729 1.1852 1.1852 1.7248 1.7248 1.8769 1.8769 5.4362 5.4362 9.2103 9.2103 9.4887 9.4887 9.9560 9.9560 k = 0.1154 0.0666 0.1884 ( 4365 PWs) bands (ev): -48.3873 -48.3873 -48.3774 -48.3774 -20.4598 -20.4598 -20.4149 -20.4149 -20.2854 -20.2854 -20.2787 -20.2787 -20.2400 -20.2400 -20.2322 -20.2322 -8.1815 -8.1815 1.2385 1.2385 1.7432 1.7432 1.8800 1.8800 5.3440 5.3440 9.2413 9.2413 9.5488 9.5488 9.9195 9.9195 k = 0.1082 0.0625 0.1766 ( 4373 PWs) bands (ev): -48.3875 -48.3875 -48.3772 -48.3772 -20.4603 -20.4603 -20.4143 -20.4143 -20.2855 -20.2855 -20.2796 -20.2796 -20.2390 -20.2390 -20.2320 -20.2320 -8.1898 -8.1898 1.2927 1.2927 1.7604 1.7604 1.8830 1.8830 5.2532 5.2532 9.2736 9.2736 9.6001 9.6001 9.8853 9.8853 k = 0.1010 0.0583 0.1649 ( 4367 PWs) bands (ev): -48.3876 -48.3876 -48.3771 -48.3771 -20.4606 -20.4606 -20.4136 -20.4136 -20.2856 -20.2856 -20.2803 -20.2803 -20.2379 -20.2379 -20.2318 -20.2318 -8.1977 -8.1977 1.3475 1.3475 1.7763 1.7763 1.8857 1.8857 5.1642 5.1642 9.3068 9.3068 9.6415 9.6415 9.8534 9.8534 k = 0.0938 0.0541 0.1531 ( 4371 PWs) bands (ev): -48.3877 -48.3877 -48.3770 -48.3770 -20.4610 -20.4610 -20.4130 -20.4130 -20.2857 -20.2857 -20.2811 -20.2811 -20.2369 -20.2369 -20.2317 -20.2317 -8.2053 -8.2053 1.4026 1.4026 1.7909 1.7909 1.8883 1.8883 5.0774 5.0774 9.3407 9.3407 9.6728 9.6728 9.8236 9.8236 k = 0.0865 0.0500 0.1413 ( 4375 PWs) bands (ev): -48.3878 -48.3878 -48.3770 -48.3770 -20.4615 -20.4615 -20.4124 -20.4124 -20.2858 -20.2858 -20.2819 -20.2819 -20.2360 -20.2360 -20.2315 -20.2315 -8.2125 -8.2125 1.4574 1.4574 1.8042 1.8042 1.8908 1.8908 4.9931 4.9931 9.3748 9.3748 9.6940 9.6940 9.7961 9.7961 k = 0.0793 0.0458 0.1295 ( 4367 PWs) bands (ev): -48.3878 -48.3878 -48.3769 -48.3769 -20.4618 -20.4618 -20.4118 -20.4118 -20.2859 -20.2859 -20.2826 -20.2826 -20.2350 -20.2350 -20.2312 -20.2312 -8.2192 -8.2192 1.5115 1.5115 1.8164 1.8164 1.8932 1.8932 4.9118 4.9118 9.4087 9.4087 9.7059 9.7059 9.7709 9.7709 k = 0.0721 0.0416 0.1178 ( 4365 PWs) bands (ev): -48.3879 -48.3879 -48.3768 -48.3768 -20.4621 -20.4621 -20.4114 -20.4114 -20.2859 -20.2859 -20.2833 -20.2833 -20.2342 -20.2342 -20.2311 -20.2311 -8.2254 -8.2254 1.5643 1.5643 1.8273 1.8273 1.8956 1.8956 4.8340 4.8340 9.4419 9.4419 9.7096 9.7096 9.7480 9.7480 k = 0.0649 0.0375 0.1060 ( 4361 PWs) bands (ev): -48.3880 -48.3880 -48.3767 -48.3767 -20.4624 -20.4624 -20.4109 -20.4109 -20.2860 -20.2860 -20.2838 -20.2838 -20.2335 -20.2335 -20.2309 -20.2309 -8.2312 -8.2312 1.6151 1.6151 1.8371 1.8371 1.8980 1.8980 4.7602 4.7602 9.4740 9.4740 9.7067 9.7067 9.7277 9.7277 k = 0.0577 0.0333 0.0942 ( 4353 PWs) bands (ev): -48.3881 -48.3881 -48.3767 -48.3767 -20.4627 -20.4627 -20.4105 -20.4105 -20.2860 -20.2860 -20.2843 -20.2843 -20.2328 -20.2328 -20.2307 -20.2307 -8.2364 -8.2364 1.6631 1.6631 1.8460 1.8460 1.9004 1.9004 4.6913 4.6913 9.5044 9.5044 9.6982 9.6982 9.7105 9.7105 k = 0.0505 0.0291 0.0824 ( 4349 PWs) bands (ev): -48.3881 -48.3881 -48.3766 -48.3766 -20.4629 -20.4629 -20.4101 -20.4101 -20.2860 -20.2860 -20.2847 -20.2847 -20.2322 -20.2322 -20.2306 -20.2306 -8.2410 -8.2410 1.7074 1.7074 1.8542 1.8542 1.9028 1.9028 4.6277 4.6277 9.5327 9.5327 9.6860 9.6860 9.6965 9.6965 k = 0.0433 0.0250 0.0707 ( 4349 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4631 -20.4631 -20.4098 -20.4098 -20.2860 -20.2860 -20.2851 -20.2851 -20.2317 -20.2317 -20.2305 -20.2305 -8.2451 -8.2451 1.7467 1.7467 1.8623 1.8623 1.9052 1.9052 4.5704 4.5704 9.5584 9.5584 9.6730 9.6730 9.6840 9.6840 k = 0.0361 0.0208 0.0589 ( 4345 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4632 -20.4632 -20.4096 -20.4096 -20.2860 -20.2860 -20.2854 -20.2854 -20.2313 -20.2313 -20.2304 -20.2304 -8.2485 -8.2485 1.7797 1.7797 1.8710 1.8710 1.9075 1.9075 4.5200 4.5200 9.5810 9.5810 9.6613 9.6613 9.6725 9.6725 k = 0.0288 0.0167 0.0471 ( 4329 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4633 -20.4633 -20.4093 -20.4093 -20.2860 -20.2860 -20.2856 -20.2856 -20.2308 -20.2308 -20.2303 -20.2303 -8.2514 -8.2514 1.8048 1.8048 1.8811 1.8811 1.9095 1.9095 4.4774 4.4774 9.5998 9.5998 9.6516 9.6516 9.6621 9.6621 k = 0.0216 0.0125 0.0353 ( 4315 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4633 -20.4633 -20.4091 -20.4091 -20.2860 -20.2860 -20.2857 -20.2857 -20.2305 -20.2305 -20.2302 -20.2302 -8.2536 -8.2536 1.8217 1.8217 1.8924 1.8924 1.9112 1.9112 4.4434 4.4434 9.6143 9.6143 9.6444 9.6444 9.6537 9.6537 k = 0.0144 0.0083 0.0236 ( 4301 PWs) bands (ev): -48.3883 -48.3883 -48.3764 -48.3764 -20.4634 -20.4634 -20.4089 -20.4089 -20.2859 -20.2859 -20.2858 -20.2858 -20.2303 -20.2303 -20.2302 -20.2302 -8.2552 -8.2552 1.8315 1.8315 1.9032 1.9032 1.9125 1.9125 4.4185 4.4185 9.6231 9.6231 9.6408 9.6408 9.6474 9.6474 k = 0.0072 0.0042 0.0118 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4089 -20.4089 -20.2858 -20.2858 -20.2858 -20.2858 -20.2302 -20.2302 -20.2301 -20.2301 -8.2562 -8.2562 1.8365 1.8365 1.9108 1.9108 1.9133 1.9133 4.4034 4.4034 9.6256 9.6256 9.6414 9.6414 9.6437 9.6437 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4088 -20.4088 -20.2858 -20.2858 -20.2858 -20.2858 -20.2301 -20.2301 -20.2301 -20.2301 -8.2565 -8.2565 1.8379 1.8379 1.9135 1.9135 1.9135 1.9135 4.3983 4.3983 9.6257 9.6257 9.6424 9.6424 9.6424 9.6424 k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4088 -20.4088 -20.2858 -20.2858 -20.2858 -20.2858 -20.2301 -20.2301 -20.2301 -20.2301 -8.2565 -8.2565 1.8379 1.8379 1.9135 1.9135 1.9135 1.9135 4.3983 4.3983 9.6257 9.6257 9.6424 9.6424 9.6424 9.6424 k = 0.0119 0.0069 0.0049 ( 4285 PWs) bands (ev): -48.3883 -48.3883 -48.3763 -48.3763 -20.4633 -20.4633 -20.4089 -20.4089 -20.2858 -20.2858 -20.2858 -20.2858 -20.2301 -20.2301 -20.2301 -20.2301 -8.2562 -8.2562 1.8364 1.8364 1.9107 1.9107 1.9133 1.9133 4.4035 4.4035 9.6256 9.6256 9.6415 9.6415 9.6436 9.6436 k = 0.0238 0.0137 0.0097 ( 4303 PWs) bands (ev): -48.3883 -48.3883 -48.3764 -48.3764 -20.4634 -20.4634 -20.4089 -20.4089 -20.2860 -20.2860 -20.2858 -20.2858 -20.2302 -20.2302 -20.2302 -20.2302 -8.2552 -8.2552 1.8313 1.8313 1.9028 1.9028 1.9127 1.9127 4.4189 4.4189 9.6232 9.6232 9.6408 9.6408 9.6473 9.6473 k = 0.0357 0.0206 0.0146 ( 4315 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4634 -20.4634 -20.4090 -20.4090 -20.2860 -20.2860 -20.2858 -20.2858 -20.2304 -20.2304 -20.2303 -20.2303 -8.2536 -8.2536 1.8207 1.8207 1.8920 1.8920 1.9118 1.9118 4.4443 4.4443 9.6147 9.6147 9.6443 9.6443 9.6533 9.6533 k = 0.0476 0.0275 0.0194 ( 4327 PWs) bands (ev): -48.3882 -48.3882 -48.3764 -48.3764 -20.4633 -20.4633 -20.4093 -20.4093 -20.2859 -20.2859 -20.2857 -20.2857 -20.2307 -20.2307 -20.2305 -20.2305 -8.2513 -8.2513 1.8024 1.8024 1.8813 1.8813 1.9104 1.9104 4.4790 4.4790 9.6004 9.6004 9.6515 9.6515 9.6615 9.6615 k = 0.0595 0.0344 0.0243 ( 4339 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4631 -20.4631 -20.4096 -20.4096 -20.2857 -20.2857 -20.2855 -20.2855 -20.2310 -20.2310 -20.2307 -20.2307 -8.2484 -8.2484 1.7748 1.7748 1.8727 1.8727 1.9086 1.9086 4.5223 4.5223 9.5815 9.5815 9.6610 9.6610 9.6715 9.6715 k = 0.0714 0.0412 0.0292 ( 4354 PWs) bands (ev): -48.3882 -48.3882 -48.3765 -48.3765 -20.4631 -20.4631 -20.4099 -20.4099 -20.2856 -20.2856 -20.2855 -20.2855 -20.2314 -20.2314 -20.2310 -20.2310 -8.2448 -8.2448 1.7388 1.7388 1.8662 1.8662 1.9065 1.9065 4.5734 4.5734 9.5586 9.5586 9.6723 9.6723 9.6830 9.6830 k = 0.0833 0.0481 0.0340 ( 4354 PWs) bands (ev): -48.3881 -48.3881 -48.3766 -48.3766 -20.4629 -20.4629 -20.4102 -20.4102 -20.2855 -20.2855 -20.2852 -20.2852 -20.2317 -20.2317 -20.2313 -20.2313 -8.2407 -8.2407 1.6961 1.6961 1.8610 1.8610 1.9041 1.9041 4.6314 4.6314 9.5321 9.5321 9.6847 9.6847 9.6956 9.6956 k = 0.0952 0.0550 0.0389 ( 4354 PWs) bands (ev): -48.3881 -48.3881 -48.3767 -48.3767 -20.4626 -20.4626 -20.4105 -20.4105 -20.2853 -20.2853 -20.2850 -20.2850 -20.2321 -20.2321 -20.2316 -20.2316 -8.2360 -8.2360 1.6481 1.6481 1.8565 1.8565 1.9013 1.9013 4.6955 4.6955 9.5023 9.5023 9.6975 9.6975 9.7085 9.7085 k = 0.1071 0.0619 0.0437 ( 4357 PWs) bands (ev): -48.3880 -48.3880 -48.3767 -48.3767 -20.4624 -20.4624 -20.4109 -20.4109 -20.2850 -20.2850 -20.2847 -20.2847 -20.2326 -20.2326 -20.2319 -20.2319 -8.2307 -8.2307 1.5960 1.5960 1.8522 1.8522 1.8982 1.8982 4.7648 4.7648 9.4696 9.4696 9.7100 9.7100 9.7210 9.7210 k = 0.1190 0.0687 0.0486 ( 4357 PWs) bands (ev): -48.3879 -48.3879 -48.3768 -48.3768 -20.4621 -20.4621 -20.4113 -20.4113 -20.2847 -20.2847 -20.2843 -20.2843 -20.2331 -20.2331 -20.2323 -20.2323 -8.2248 -8.2248 1.5407 1.5407 1.8479 1.8479 1.8948 1.8948 4.8384 4.8384 9.4343 9.4343 9.7212 9.7212 9.7321 9.7321 k = 0.1310 0.0756 0.0535 ( 4357 PWs) bands (ev): -48.3878 -48.3878 -48.3769 -48.3769 -20.4617 -20.4617 -20.4119 -20.4119 -20.2844 -20.2844 -20.2840 -20.2840 -20.2337 -20.2337 -20.2327 -20.2327 -8.2185 -8.2185 1.4829 1.4829 1.8437 1.8437 1.8911 1.8911 4.9157 4.9157 9.3966 9.3966 9.7300 9.7300 9.7409 9.7409 k = 0.1429 0.0825 0.0583 ( 4354 PWs) bands (ev): -48.3877 -48.3877 -48.3770 -48.3770 -20.4613 -20.4613 -20.4124 -20.4124 -20.2840 -20.2840 -20.2836 -20.2836 -20.2343 -20.2343 -20.2332 -20.2332 -8.2117 -8.2117 1.4234 1.4234 1.8393 1.8393 1.8872 1.8872 4.9960 4.9960 9.3570 9.3570 9.7354 9.7354 9.7460 9.7460 k = 0.1548 0.0894 0.0632 ( 4357 PWs) bands (ev): -48.3876 -48.3876 -48.3771 -48.3771 -20.4609 -20.4609 -20.4130 -20.4130 -20.2836 -20.2836 -20.2831 -20.2831 -20.2350 -20.2350 -20.2337 -20.2337 -8.2045 -8.2045 1.3626 1.3626 1.8348 1.8348 1.8830 1.8830 5.0785 5.0785 9.3158 9.3158 9.7361 9.7361 9.7466 9.7466 k = 0.1667 0.0962 0.0680 ( 4375 PWs) bands (ev): -48.3876 -48.3876 -48.3772 -48.3772 -20.4605 -20.4605 -20.4136 -20.4136 -20.2833 -20.2833 -20.2826 -20.2826 -20.2357 -20.2357 -20.2344 -20.2344 -8.1969 -8.1969 1.3012 1.3012 1.8302 1.8302 1.8787 1.8787 5.1627 5.1627 9.2732 9.2732 9.7314 9.7314 9.7416 9.7416 k = 0.1786 0.1031 0.0729 ( 4363 PWs) bands (ev): -48.3874 -48.3874 -48.3773 -48.3773 -20.4600 -20.4600 -20.4143 -20.4143 -20.2828 -20.2828 -20.2821 -20.2821 -20.2364 -20.2364 -20.2349 -20.2349 -8.1889 -8.1889 1.2394 1.2394 1.8255 1.8255 1.8741 1.8741 5.2480 5.2480 9.2296 9.2296 9.7207 9.7207 9.7305 9.7305 k = 0.1905 0.1100 0.0778 ( 4360 PWs) bands (ev): -48.3873 -48.3873 -48.3774 -48.3774 -20.4594 -20.4594 -20.4150 -20.4150 -20.2823 -20.2823 -20.2815 -20.2815 -20.2372 -20.2372 -20.2356 -20.2356 -8.1806 -8.1806 1.1778 1.1778 1.8207 1.8207 1.8695 1.8695 5.3339 5.3339 9.1852 9.1852 9.7039 9.7039 9.7133 9.7133 k = 0.2024 0.1168 0.0826 ( 4363 PWs) bands (ev): -48.3872 -48.3872 -48.3775 -48.3775 -20.4589 -20.4589 -20.4157 -20.4157 -20.2818 -20.2818 -20.2809 -20.2809 -20.2380 -20.2380 -20.2362 -20.2362 -8.1720 -8.1720 1.1166 1.1166 1.8158 1.8158 1.8647 1.8647 5.4199 5.4199 9.1402 9.1402 9.6814 9.6814 9.6904 9.6904 k = 0.2143 0.1237 0.0875 ( 4351 PWs) bands (ev): -48.3870 -48.3870 -48.3776 -48.3776 -20.4584 -20.4584 -20.4163 -20.4163 -20.2813 -20.2813 -20.2803 -20.2803 -20.2386 -20.2386 -20.2369 -20.2369 -8.1632 -8.1632 1.0561 1.0561 1.8108 1.8108 1.8598 1.8598 5.5055 5.5055 9.0949 9.0949 9.6540 9.6540 9.6626 9.6626 k = 0.2262 0.1306 0.0923 ( 4351 PWs) bands (ev): -48.3869 -48.3869 -48.3778 -48.3778 -20.4579 -20.4579 -20.4171 -20.4171 -20.2808 -20.2808 -20.2797 -20.2797 -20.2395 -20.2395 -20.2375 -20.2375 -8.1542 -8.1542 0.9965 0.9965 1.8058 1.8058 1.8548 1.8548 5.5904 5.5904 9.0496 9.0496 9.6225 9.6225 9.6307 9.6307 k = 0.2381 0.1375 0.0972 ( 4351 PWs) bands (ev): -48.3867 -48.3867 -48.3779 -48.3779 -20.4573 -20.4573 -20.4178 -20.4178 -20.2803 -20.2803 -20.2791 -20.2791 -20.2404 -20.2404 -20.2383 -20.2383 -8.1450 -8.1450 0.9382 0.9382 1.8007 1.8007 1.8499 1.8499 5.6742 5.6742 9.0043 9.0043 9.5879 9.5879 9.5958 9.5958 k = 0.2500 0.1443 0.1021 ( 4345 PWs) bands (ev): -48.3866 -48.3866 -48.3781 -48.3781 -20.4567 -20.4567 -20.4186 -20.4186 -20.2797 -20.2797 -20.2784 -20.2784 -20.2412 -20.2412 -20.2390 -20.2390 -8.1358 -8.1358 0.8813 0.8813 1.7957 1.7957 1.8449 1.8449 5.7563 5.7563 8.9594 8.9594 9.5512 9.5512 9.5588 9.5588 k = 0.2619 0.1512 0.1069 ( 4354 PWs) bands (ev): -48.3864 -48.3864 -48.3782 -48.3782 -20.4560 -20.4560 -20.4195 -20.4195 -20.2791 -20.2791 -20.2777 -20.2777 -20.2422 -20.2422 -20.2398 -20.2398 -8.1266 -8.1266 0.8260 0.8260 1.7907 1.7907 1.8399 1.8399 5.8366 5.8366 8.9150 8.9150 9.5131 9.5131 9.5205 9.5205 k = 0.2738 0.1581 0.1118 ( 4345 PWs) bands (ev): -48.3862 -48.3862 -48.3784 -48.3784 -20.4554 -20.4554 -20.4203 -20.4203 -20.2785 -20.2785 -20.2769 -20.2769 -20.2431 -20.2431 -20.2406 -20.2406 -8.1173 -8.1173 0.7725 0.7725 1.7858 1.7858 1.8350 1.8350 5.9146 5.9146 8.8711 8.8711 9.4746 9.4746 9.4817 9.4817 k = 0.2857 0.1650 0.1166 ( 4344 PWs) bands (ev): -48.3861 -48.3861 -48.3786 -48.3786 -20.4547 -20.4547 -20.4212 -20.4212 -20.2779 -20.2779 -20.2762 -20.2762 -20.2440 -20.2440 -20.2414 -20.2414 -8.1082 -8.1082 0.7209 0.7209 1.7809 1.7809 1.8302 1.8302 5.9901 5.9901 8.8281 8.8281 9.4360 9.4360 9.4430 9.4430 k = 0.2976 0.1718 0.1215 ( 4338 PWs) bands (ev): -48.3859 -48.3859 -48.3787 -48.3787 -20.4539 -20.4539 -20.4221 -20.4221 -20.2771 -20.2771 -20.2754 -20.2754 -20.2450 -20.2450 -20.2423 -20.2423 -8.0991 -8.0991 0.6713 0.6713 1.7762 1.7762 1.8255 1.8255 6.0628 6.0628 8.7861 8.7861 9.3979 9.3979 9.4047 9.4047 k = 0.3095 0.1787 0.1264 ( 4332 PWs) bands (ev): -48.3857 -48.3857 -48.3789 -48.3789 -20.4532 -20.4532 -20.4230 -20.4230 -20.2765 -20.2765 -20.2746 -20.2746 -20.2459 -20.2459 -20.2431 -20.2431 -8.0903 -8.0903 0.6240 0.6240 1.7716 1.7716 1.8209 1.8209 6.1324 6.1324 8.7452 8.7452 9.3607 9.3607 9.3674 9.3674 k = 0.3214 0.1856 0.1312 ( 4326 PWs) bands (ev): -48.3855 -48.3855 -48.3791 -48.3791 -20.4524 -20.4524 -20.4239 -20.4239 -20.2758 -20.2758 -20.2737 -20.2737 -20.2469 -20.2469 -20.2440 -20.2440 -8.0816 -8.0816 0.5789 0.5789 1.7671 1.7671 1.8164 1.8164 6.1987 6.1987 8.7055 8.7055 9.3248 9.3248 9.3314 9.3314 k = 0.3333 0.1925 0.1361 ( 4323 PWs) bands (ev): -48.3853 -48.3853 -48.3793 -48.3793 -20.4517 -20.4517 -20.4248 -20.4248 -20.2750 -20.2750 -20.2728 -20.2728 -20.2479 -20.2479 -20.2449 -20.2449 -8.0733 -8.0733 0.5363 0.5363 1.7628 1.7628 1.8121 1.8121 6.2615 6.2615 8.6673 8.6673 9.2904 9.2904 9.2969 9.2969 k = 0.3452 0.1993 0.1409 ( 4326 PWs) bands (ev): -48.3851 -48.3851 -48.3795 -48.3795 -20.4509 -20.4509 -20.4258 -20.4258 -20.2743 -20.2743 -20.2720 -20.2720 -20.2489 -20.2489 -20.2458 -20.2458 -8.0652 -8.0652 0.4962 0.4962 1.7587 1.7587 1.8081 1.8081 6.3207 6.3207 8.6306 8.6306 9.2577 9.2577 9.2641 9.2641 k = 0.3571 0.2062 0.1458 ( 4338 PWs) bands (ev): -48.3849 -48.3849 -48.3797 -48.3797 -20.4501 -20.4501 -20.4268 -20.4268 -20.2735 -20.2735 -20.2711 -20.2711 -20.2501 -20.2501 -20.2468 -20.2468 -8.0576 -8.0576 0.4588 0.4588 1.7549 1.7549 1.8042 1.8042 6.3759 6.3759 8.5957 8.5957 9.2270 9.2270 9.2333 9.2333 k = 0.3690 0.2131 0.1507 ( 4344 PWs) bands (ev): -48.3847 -48.3847 -48.3799 -48.3799 -20.4492 -20.4492 -20.4279 -20.4279 -20.2728 -20.2728 -20.2702 -20.2702 -20.2512 -20.2512 -20.2479 -20.2479 -8.0503 -8.0503 0.4240 0.4240 1.7513 1.7513 1.8006 1.8006 6.4272 6.4272 8.5627 8.5627 9.1982 9.1982 9.2045 9.2045 k = 0.3810 0.2199 0.1555 ( 4338 PWs) bands (ev): -48.3845 -48.3845 -48.3801 -48.3801 -20.4483 -20.4483 -20.4289 -20.4289 -20.2720 -20.2720 -20.2692 -20.2692 -20.2522 -20.2522 -20.2488 -20.2488 -8.0436 -8.0436 0.3920 0.3920 1.7479 1.7479 1.7972 1.7972 6.4745 6.4745 8.5317 8.5317 9.1717 9.1717 9.1779 9.1779 k = 0.3929 0.2268 0.1604 ( 4338 PWs) bands (ev): -48.3843 -48.3843 -48.3803 -48.3803 -20.4475 -20.4475 -20.4299 -20.4299 -20.2711 -20.2711 -20.2682 -20.2682 -20.2533 -20.2533 -20.2498 -20.2498 -8.0373 -8.0373 0.3628 0.3628 1.7448 1.7448 1.7941 1.7941 6.5175 6.5175 8.5030 8.5030 9.1475 9.1475 9.1537 9.1537 k = 0.4048 0.2337 0.1652 ( 4350 PWs) bands (ev): -48.3841 -48.3841 -48.3805 -48.3805 -20.4466 -20.4466 -20.4310 -20.4310 -20.2703 -20.2703 -20.2673 -20.2673 -20.2544 -20.2544 -20.2509 -20.2509 -8.0316 -8.0316 0.3365 0.3365 1.7420 1.7420 1.7913 1.7913 6.5563 6.5563 8.4767 8.4767 9.1256 9.1256 9.1317 9.1317 k = 0.4167 0.2406 0.1701 ( 4353 PWs) bands (ev): -48.3839 -48.3839 -48.3807 -48.3807 -20.4457 -20.4457 -20.4320 -20.4320 -20.2695 -20.2695 -20.2663 -20.2663 -20.2554 -20.2554 -20.2519 -20.2519 -8.0265 -8.0265 0.3132 0.3132 1.7395 1.7395 1.7888 1.7888 6.5907 6.5907 8.4530 8.4530 9.1061 9.1061 9.1122 9.1122 k = 0.4286 0.2474 0.1750 ( 4359 PWs) bands (ev): -48.3836 -48.3836 -48.3809 -48.3809 -20.4448 -20.4448 -20.4330 -20.4330 -20.2686 -20.2686 -20.2654 -20.2654 -20.2565 -20.2565 -20.2529 -20.2529 -8.0220 -8.0220 0.2929 0.2929 1.7373 1.7373 1.7866 1.7866 6.6206 6.6206 8.4320 8.4320 9.0892 9.0892 9.0953 9.0953 k = 0.4405 0.2543 0.1798 ( 4362 PWs) bands (ev): -48.3834 -48.3834 -48.3812 -48.3812 -20.4439 -20.4439 -20.4340 -20.4340 -20.2678 -20.2678 -20.2644 -20.2644 -20.2575 -20.2575 -20.2540 -20.2540 -8.0181 -8.0181 0.2756 0.2756 1.7354 1.7354 1.7847 1.7847 6.6461 6.6461 8.4139 8.4139 9.0747 9.0747 9.0808 9.0808 k = 0.4524 0.2612 0.1847 ( 4362 PWs) bands (ev): -48.3832 -48.3832 -48.3814 -48.3814 -20.4430 -20.4430 -20.4350 -20.4350 -20.2669 -20.2669 -20.2634 -20.2634 -20.2585 -20.2585 -20.2550 -20.2550 -8.0149 -8.0149 0.2615 0.2615 1.7338 1.7338 1.7832 1.7832 6.6670 6.6670 8.3989 8.3989 9.0629 9.0629 9.0690 9.0690 k = 0.4643 0.2681 0.1895 ( 4362 PWs) bands (ev): -48.3830 -48.3830 -48.3816 -48.3816 -20.4420 -20.4420 -20.4360 -20.4360 -20.2661 -20.2661 -20.2624 -20.2624 -20.2594 -20.2594 -20.2560 -20.2560 -8.0124 -8.0124 0.2504 0.2504 1.7326 1.7326 1.7820 1.7820 6.6834 6.6834 8.3870 8.3870 9.0536 9.0536 9.0597 9.0597 k = 0.4762 0.2749 0.1944 ( 4362 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4411 -20.4411 -20.4370 -20.4370 -20.2652 -20.2652 -20.2614 -20.2614 -20.2603 -20.2603 -20.2570 -20.2570 -8.0106 -8.0106 0.2425 0.2425 1.7318 1.7318 1.7811 1.7811 6.6951 6.6951 8.3785 8.3785 9.0470 9.0470 9.0531 9.0531 k = 0.4881 0.2818 0.1993 ( 4338 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4400 -20.4400 -20.4379 -20.4379 -20.2645 -20.2645 -20.2609 -20.2609 -20.2604 -20.2604 -20.2578 -20.2578 -8.0095 -8.0095 0.2378 0.2378 1.7312 1.7312 1.7806 1.7806 6.7021 6.7021 8.3733 8.3733 9.0431 9.0431 9.0491 9.0491 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2642 -20.2642 -20.2612 -20.2612 -20.2599 -20.2599 -20.2583 -20.2583 -8.0091 -8.0091 0.2362 0.2362 1.7311 1.7311 1.7804 1.7804 6.7045 6.7045 8.3716 8.3716 9.0417 9.0417 9.0478 9.0478 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2642 -20.2642 -20.2612 -20.2612 -20.2599 -20.2599 -20.2583 -20.2583 -8.0091 -8.0091 0.2362 0.2362 1.7311 1.7311 1.7804 1.7804 6.7045 6.7045 8.3716 8.3716 9.0417 9.0417 9.0478 9.0478 k = 0.5042 0.2766 0.2109 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2645 -20.2645 -20.2615 -20.2615 -20.2597 -20.2597 -20.2579 -20.2579 -8.0090 -8.0090 0.2370 0.2370 1.7297 1.7297 1.7790 1.7790 6.7085 6.7085 8.3617 8.3617 9.0457 9.0457 9.0531 9.0531 k = 0.5083 0.2646 0.2177 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4395 -20.4395 -20.4387 -20.4387 -20.2652 -20.2652 -20.2624 -20.2624 -20.2590 -20.2590 -20.2572 -20.2572 -8.0085 -8.0085 0.2395 0.2395 1.7253 1.7253 1.7751 1.7751 6.7204 6.7204 8.3332 8.3332 9.0539 9.0539 9.0714 9.0714 k = 0.5125 0.2526 0.2245 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4396 -20.4396 -20.4387 -20.4387 -20.2661 -20.2661 -20.2633 -20.2633 -20.2580 -20.2580 -20.2562 -20.2562 -8.0077 -8.0077 0.2436 0.2436 1.7175 1.7175 1.7694 1.7694 6.7401 6.7401 8.2896 8.2896 9.0661 9.0661 9.0995 9.0995 k = 0.5167 0.2406 0.2313 ( 4354 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4397 -20.4397 -20.4388 -20.4388 -20.2670 -20.2670 -20.2643 -20.2643 -20.2570 -20.2570 -20.2552 -20.2552 -8.0066 -8.0066 0.2493 0.2493 1.7055 1.7055 1.7626 1.7626 6.7674 6.7674 8.2346 8.2346 9.0829 9.0829 9.1332 9.1332 k = 0.5208 0.2285 0.2381 ( 4360 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4399 -20.4399 -20.4389 -20.4389 -20.2680 -20.2680 -20.2653 -20.2653 -20.2560 -20.2560 -20.2541 -20.2541 -8.0052 -8.0052 0.2567 0.2567 1.6888 1.6888 1.7556 1.7556 6.8019 6.8019 8.1715 8.1715 9.1044 9.1044 9.1692 9.1692 k = 0.5250 0.2165 0.2449 ( 4358 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4401 -20.4401 -20.4391 -20.4391 -20.2690 -20.2690 -20.2662 -20.2662 -20.2549 -20.2549 -20.2531 -20.2531 -8.0036 -8.0036 0.2656 0.2656 1.6675 1.6675 1.7485 1.7485 6.8431 6.8431 8.1030 8.1030 9.1304 9.1304 9.2051 9.2051 k = 0.5292 0.2045 0.2518 ( 4360 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4403 -20.4403 -20.4392 -20.4392 -20.2700 -20.2700 -20.2672 -20.2672 -20.2538 -20.2538 -20.2520 -20.2520 -8.0016 -8.0016 0.2761 0.2761 1.6419 1.6419 1.7414 1.7414 6.8906 6.8906 8.0311 8.0311 9.1610 9.1610 9.2392 9.2392 k = 0.5333 0.1925 0.2586 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4406 -20.4406 -20.4394 -20.4394 -20.2710 -20.2710 -20.2681 -20.2681 -20.2526 -20.2526 -20.2509 -20.2509 -7.9994 -7.9994 0.2882 0.2882 1.6126 1.6126 1.7341 1.7341 6.9434 6.9434 7.9575 7.9575 9.1959 9.1959 9.2704 9.2704 k = 0.5375 0.1804 0.2654 ( 4350 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4408 -20.4408 -20.4395 -20.4395 -20.2719 -20.2719 -20.2689 -20.2689 -20.2515 -20.2515 -20.2498 -20.2498 -7.9970 -7.9970 0.3017 0.3017 1.5799 1.5799 1.7265 1.7265 7.0007 7.0007 7.8837 7.8837 9.2351 9.2351 9.2980 9.2980 k = 0.5417 0.1684 0.2722 ( 4346 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4411 -20.4411 -20.4397 -20.4397 -20.2729 -20.2729 -20.2697 -20.2697 -20.2504 -20.2504 -20.2487 -20.2487 -7.9943 -7.9943 0.3168 0.3168 1.5444 1.5444 1.7185 1.7185 7.0609 7.0609 7.8116 7.8116 9.2785 9.2785 9.3218 9.3218 k = 0.5458 0.1564 0.2790 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4414 -20.4414 -20.4400 -20.4400 -20.2739 -20.2739 -20.2705 -20.2705 -20.2494 -20.2494 -20.2477 -20.2477 -7.9915 -7.9915 0.3333 0.3333 1.5066 1.5066 1.7101 1.7101 7.1216 7.1216 7.7435 7.7435 9.3255 9.3255 9.3419 9.3419 k = 0.5500 0.1443 0.2858 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4417 -20.4417 -20.4402 -20.4402 -20.2748 -20.2748 -20.2713 -20.2713 -20.2483 -20.2483 -20.2467 -20.2467 -7.9884 -7.9884 0.3511 0.3511 1.4668 1.4668 1.7014 1.7014 7.1787 7.1787 7.6836 7.6836 9.3570 9.3570 9.3776 9.3776 k = 0.5542 0.1323 0.2926 ( 4350 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4421 -20.4421 -20.4405 -20.4405 -20.2757 -20.2757 -20.2720 -20.2720 -20.2473 -20.2473 -20.2457 -20.2457 -7.9852 -7.9852 0.3703 0.3703 1.4255 1.4255 1.6923 1.6923 7.2243 7.2243 7.6393 7.6393 9.3698 9.3698 9.4320 9.4320 k = 0.5583 0.1203 0.2994 ( 4356 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4424 -20.4424 -20.4408 -20.4408 -20.2767 -20.2767 -20.2726 -20.2726 -20.2463 -20.2463 -20.2447 -20.2447 -7.9819 -7.9819 0.3908 0.3908 1.3831 1.3831 1.6830 1.6830 7.2461 7.2461 7.6227 7.6227 9.3796 9.3796 9.4900 9.4900 k = 0.5625 0.1083 0.3062 ( 4358 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4428 -20.4428 -20.4411 -20.4411 -20.2776 -20.2776 -20.2732 -20.2732 -20.2453 -20.2453 -20.2438 -20.2438 -7.9785 -7.9785 0.4124 0.4124 1.3398 1.3398 1.6733 1.6733 7.2354 7.2354 7.6418 7.6418 9.3871 9.3871 9.5511 9.5511 k = 0.5667 0.0962 0.3130 ( 4354 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4432 -20.4432 -20.4413 -20.4413 -20.2784 -20.2784 -20.2737 -20.2737 -20.2443 -20.2443 -20.2429 -20.2429 -7.9751 -7.9751 0.4351 0.4351 1.2961 1.2961 1.6635 1.6635 7.1981 7.1981 7.6902 7.6902 9.3932 9.3932 9.6149 9.6149 k = 0.5708 0.0842 0.3198 ( 4363 PWs) bands (ev): -48.3825 -48.3825 -48.3821 -48.3821 -20.4436 -20.4436 -20.4417 -20.4417 -20.2793 -20.2793 -20.2742 -20.2742 -20.2434 -20.2434 -20.2421 -20.2421 -7.9715 -7.9715 0.4588 0.4588 1.2523 1.2523 1.6535 1.6535 7.1460 7.1460 7.7553 7.7553 9.3990 9.3990 9.6811 9.6811 k = 0.5750 0.0722 0.3266 ( 4359 PWs) bands (ev): -48.3825 -48.3825 -48.3821 -48.3821 -20.4439 -20.4439 -20.4420 -20.4420 -20.2802 -20.2802 -20.2746 -20.2746 -20.2425 -20.2425 -20.2413 -20.2413 -7.9680 -7.9680 0.4834 0.4834 1.2089 1.2089 1.6434 1.6434 7.0870 7.0870 7.8280 7.8280 9.4054 9.4054 9.7494 9.7494 k = 0.5792 0.0601 0.3334 ( 4355 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4443 -20.4443 -20.4422 -20.4422 -20.2810 -20.2810 -20.2749 -20.2749 -20.2416 -20.2416 -20.2405 -20.2405 -7.9646 -7.9646 0.5086 0.5086 1.1661 1.1661 1.6333 1.6333 7.0253 7.0253 7.9031 7.9031 9.4137 9.4137 9.8192 9.8192 k = 0.5833 0.0481 0.3402 ( 4348 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4447 -20.4447 -20.4425 -20.4425 -20.2818 -20.2818 -20.2752 -20.2752 -20.2407 -20.2407 -20.2397 -20.2397 -7.9611 -7.9611 0.5343 0.5343 1.1244 1.1244 1.6233 1.6233 6.9632 6.9632 7.9772 7.9772 9.4253 9.4253 9.8902 9.8902 k = 0.5875 0.0361 0.3470 ( 4344 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4450 -20.4450 -20.4427 -20.4427 -20.2826 -20.2826 -20.2755 -20.2755 -20.2399 -20.2399 -20.2390 -20.2390 -7.9578 -7.9578 0.5601 0.5601 1.0842 1.0842 1.6133 1.6133 6.9017 6.9017 8.0477 8.0477 9.4414 9.4414 9.9617 9.9617 k = 0.5917 0.0241 0.3538 ( 4343 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4454 -20.4454 -20.4429 -20.4429 -20.2834 -20.2834 -20.2756 -20.2756 -20.2392 -20.2392 -20.2383 -20.2383 -7.9546 -7.9546 0.5857 0.5857 1.0461 1.0461 1.6034 1.6034 6.8416 6.8416 8.1125 8.1125 9.4631 9.4631 10.0332 10.0332 k = 0.5958 0.0120 0.3606 ( 4343 PWs) bands (ev): -48.3827 -48.3827 -48.3819 -48.3819 -20.4458 -20.4458 -20.4432 -20.4432 -20.2842 -20.2842 -20.2758 -20.2758 -20.2385 -20.2385 -20.2377 -20.2377 -7.9516 -7.9516 0.6104 0.6104 1.0109 1.0109 1.5938 1.5938 6.7833 6.7833 8.1700 8.1700 9.4914 9.4914 10.1041 10.1041 k = 0.6000-0.0000 0.3674 ( 4341 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4462 -20.4462 -20.4433 -20.4433 -20.2849 -20.2849 -20.2759 -20.2759 -20.2380 -20.2380 -20.2370 -20.2370 -7.9487 -7.9487 0.6333 0.6333 0.9795 0.9795 1.5844 1.5844 6.7271 6.7271 8.2189 8.2189 9.5266 9.5266 10.1736 10.1736 k = 0.6042-0.0120 0.3742 ( 4341 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4465 -20.4465 -20.4435 -20.4435 -20.2856 -20.2856 -20.2759 -20.2759 -20.2375 -20.2375 -20.2363 -20.2363 -7.9461 -7.9461 0.6529 0.6529 0.9534 0.9534 1.5754 1.5754 6.6733 6.6733 8.2585 8.2585 9.5683 9.5683 10.2410 10.2410 k = 0.6083-0.0241 0.3810 ( 4341 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4469 -20.4469 -20.4436 -20.4436 -20.2863 -20.2863 -20.2759 -20.2759 -20.2371 -20.2371 -20.2356 -20.2356 -7.9438 -7.9438 0.6675 0.6675 0.9347 0.9347 1.5667 1.5667 6.6220 6.6220 8.2889 8.2889 9.6150 9.6150 10.3057 10.3057 k = 0.6125-0.0361 0.3878 ( 4340 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4473 -20.4473 -20.4436 -20.4436 -20.2869 -20.2869 -20.2759 -20.2759 -20.2368 -20.2368 -20.2349 -20.2349 -7.9417 -7.9417 0.6750 0.6750 0.9253 0.9253 1.5584 1.5584 6.5733 6.5733 8.3105 8.3105 9.6646 9.6646 10.3670 10.3670 k = 0.6167-0.0481 0.3946 ( 4340 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4477 -20.4477 -20.4437 -20.4437 -20.2876 -20.2876 -20.2758 -20.2758 -20.2366 -20.2366 -20.2343 -20.2343 -7.9399 -7.9399 0.6742 0.6742 0.9264 0.9264 1.5506 1.5506 6.5274 6.5274 8.3242 8.3242 9.7136 9.7136 10.4244 10.4244 k = 0.6208-0.0601 0.4014 ( 4346 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4481 -20.4481 -20.4437 -20.4437 -20.2882 -20.2882 -20.2757 -20.2757 -20.2366 -20.2366 -20.2336 -20.2336 -7.9385 -7.9385 0.6659 0.6659 0.9373 0.9373 1.5432 1.5432 6.4844 6.4844 8.3312 8.3312 9.7581 9.7581 10.4772 10.4772 k = 0.6250-0.0722 0.4082 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.6250-0.0722 0.4082 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.6181-0.0682 0.4196 ( 4340 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2887 -20.2887 -20.2755 -20.2755 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6532 0.6532 0.9558 0.9558 1.5348 1.5348 6.4463 6.4463 8.3349 8.3349 9.7911 9.7911 10.4877 10.4877 k = 0.6111-0.0642 0.4309 ( 4342 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2887 -20.2887 -20.2756 -20.2756 -20.2365 -20.2365 -20.2330 -20.2330 -7.9373 -7.9373 0.6553 0.6553 0.9563 0.9563 1.5298 1.5298 6.4524 6.4524 8.3417 8.3417 9.7827 9.7827 10.4063 10.4063 k = 0.6042-0.0601 0.4423 ( 4340 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4436 -20.4436 -20.2886 -20.2886 -20.2757 -20.2757 -20.2365 -20.2365 -20.2329 -20.2329 -7.9371 -7.9371 0.6588 0.6588 0.9570 0.9570 1.5216 1.5216 6.4624 6.4624 8.3531 8.3531 9.7689 9.7689 10.3113 10.3113 k = 0.5972-0.0561 0.4536 ( 4338 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4437 -20.4437 -20.2884 -20.2884 -20.2759 -20.2759 -20.2364 -20.2364 -20.2329 -20.2329 -7.9368 -7.9368 0.6636 0.6636 0.9579 0.9579 1.5105 1.5105 6.4759 6.4759 8.3692 8.3692 9.7499 9.7499 10.2130 10.2130 k = 0.5903-0.0521 0.4649 ( 4336 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4437 -20.4437 -20.2882 -20.2882 -20.2761 -20.2761 -20.2363 -20.2363 -20.2329 -20.2329 -7.9364 -7.9364 0.6698 0.6698 0.9589 0.9589 1.4966 1.4966 6.4926 6.4926 8.3901 8.3901 9.7259 9.7259 10.1148 10.1148 k = 0.5833-0.0481 0.4763 ( 4339 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4484 -20.4484 -20.4438 -20.4438 -20.2880 -20.2880 -20.2764 -20.2764 -20.2363 -20.2363 -20.2330 -20.2330 -7.9360 -7.9360 0.6773 0.6773 0.9598 0.9598 1.4804 1.4804 6.5119 6.5119 8.4160 8.4160 9.6973 9.6973 10.0184 10.0184 k = 0.5764-0.0441 0.4876 ( 4331 PWs) bands (ev): -48.3829 -48.3829 -48.3815 -48.3815 -20.4483 -20.4483 -20.4438 -20.4438 -20.2877 -20.2877 -20.2767 -20.2767 -20.2362 -20.2362 -20.2329 -20.2329 -7.9355 -7.9355 0.6862 0.6862 0.9606 0.9606 1.4623 1.4623 6.5333 6.5333 8.4470 8.4470 9.6644 9.6644 9.9247 9.9247 k = 0.5694-0.0401 0.4990 ( 4326 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4482 -20.4482 -20.4439 -20.4439 -20.2874 -20.2874 -20.2770 -20.2770 -20.2360 -20.2360 -20.2329 -20.2329 -7.9349 -7.9349 0.6964 0.6964 0.9609 0.9609 1.4427 1.4427 6.5560 6.5560 8.4833 8.4833 9.6277 9.6277 9.8342 9.8342 k = 0.5625-0.0361 0.5103 ( 4328 PWs) bands (ev): -48.3828 -48.3828 -48.3816 -48.3816 -20.4482 -20.4482 -20.4440 -20.4440 -20.2871 -20.2871 -20.2775 -20.2775 -20.2359 -20.2359 -20.2330 -20.2330 -7.9344 -7.9344 0.7078 0.7078 0.9605 0.9605 1.4223 1.4223 6.5793 6.5793 8.5250 8.5250 9.5875 9.5875 9.7475 9.7475 k = 0.5556-0.0321 0.5217 ( 4333 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4481 -20.4481 -20.4441 -20.4441 -20.2868 -20.2868 -20.2779 -20.2779 -20.2358 -20.2358 -20.2330 -20.2330 -7.9338 -7.9338 0.7205 0.7205 0.9590 0.9590 1.4017 1.4017 6.6026 6.6026 8.5724 8.5724 9.5443 9.5443 9.6649 9.6649 k = 0.5486-0.0281 0.5330 ( 4331 PWs) bands (ev): -48.3827 -48.3827 -48.3817 -48.3817 -20.4480 -20.4480 -20.4443 -20.4443 -20.2864 -20.2864 -20.2784 -20.2784 -20.2357 -20.2357 -20.2331 -20.2331 -7.9332 -7.9332 0.7343 0.7343 0.9560 0.9560 1.3815 1.3815 6.6250 6.6250 8.6255 8.6255 9.4984 9.4984 9.5867 9.5867 k = 0.5417-0.0241 0.5443 ( 4331 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4480 -20.4480 -20.4444 -20.4444 -20.2860 -20.2860 -20.2788 -20.2788 -20.2355 -20.2355 -20.2332 -20.2332 -7.9326 -7.9326 0.7493 0.7493 0.9512 0.9512 1.3626 1.3626 6.6460 6.6460 8.6844 8.6844 9.4504 9.4504 9.5133 9.5133 k = 0.5347-0.0200 0.5557 ( 4335 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4479 -20.4479 -20.4445 -20.4445 -20.2856 -20.2856 -20.2794 -20.2794 -20.2353 -20.2353 -20.2333 -20.2333 -7.9320 -7.9320 0.7653 0.7653 0.9442 0.9442 1.3456 1.3456 6.6648 6.6648 8.7491 8.7491 9.4005 9.4005 9.4450 9.4450 k = 0.5278-0.0160 0.5670 ( 4337 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4478 -20.4478 -20.4447 -20.4447 -20.2851 -20.2851 -20.2799 -20.2799 -20.2352 -20.2352 -20.2334 -20.2334 -7.9315 -7.9315 0.7823 0.7823 0.9346 0.9346 1.3313 1.3313 6.6809 6.6809 8.8194 8.8194 9.3492 9.3492 9.3818 9.3818 k = 0.5208-0.0120 0.5784 ( 4339 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4477 -20.4477 -20.4448 -20.4448 -20.2847 -20.2847 -20.2804 -20.2804 -20.2350 -20.2350 -20.2336 -20.2336 -7.9311 -7.9311 0.8001 0.8001 0.9224 0.9224 1.3199 1.3199 6.6938 6.6938 8.8951 8.8951 9.2969 9.2969 9.3241 9.3241 k = 0.5139-0.0080 0.5897 ( 4337 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4476 -20.4476 -20.4449 -20.4449 -20.2843 -20.2843 -20.2808 -20.2808 -20.2348 -20.2348 -20.2337 -20.2337 -7.9308 -7.9308 0.8183 0.8183 0.9079 0.9079 1.3119 1.3119 6.7033 6.7033 8.9757 8.9757 9.2441 9.2441 9.2720 9.2720 k = 0.5069-0.0040 0.6010 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4476 -20.4476 -20.4450 -20.4450 -20.2840 -20.2840 -20.2812 -20.2812 -20.2346 -20.2346 -20.2340 -20.2340 -7.9306 -7.9306 0.8355 0.8355 0.8927 0.8927 1.3072 1.3072 6.7090 6.7090 9.0597 9.0597 9.1913 9.1913 9.2265 9.2265 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4476 -20.4476 -20.4451 -20.4451 -20.2838 -20.2838 -20.2814 -20.2814 -20.2344 -20.2344 -20.2341 -20.2341 -7.9305 -7.9305 0.8450 0.8450 0.8837 0.8837 1.3057 1.3057 6.7110 6.7110 9.1288 9.1288 9.1466 9.1466 9.1973 9.1973 k = 0.5000-0.0000 0.6124 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4476 -20.4476 -20.4451 -20.4451 -20.2838 -20.2838 -20.2814 -20.2814 -20.2344 -20.2344 -20.2341 -20.2341 -7.9305 -7.9305 0.8450 0.8450 0.8837 0.8837 1.3057 1.3057 6.7110 6.7110 9.1288 9.1288 9.1466 9.1466 9.1973 9.1973 k = 0.5000 0.0082 0.6007 ( 4348 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4475 -20.4475 -20.4450 -20.4450 -20.2838 -20.2838 -20.2814 -20.2814 -20.2345 -20.2345 -20.2341 -20.2341 -7.9307 -7.9307 0.8442 0.8442 0.8831 0.8831 1.3083 1.3083 6.7129 6.7129 9.0748 9.0748 9.1393 9.1394 9.2588 9.2588 k = 0.5000 0.0165 0.5890 ( 4340 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4475 -20.4475 -20.4450 -20.4450 -20.2838 -20.2838 -20.2813 -20.2813 -20.2345 -20.2345 -20.2341 -20.2341 -7.9312 -7.9312 0.8406 0.8406 0.8828 0.8828 1.3157 1.3157 6.7186 6.7186 8.9903 8.9903 9.1421 9.1421 9.3411 9.3411 k = 0.5000 0.0247 0.5774 ( 4342 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4474 -20.4474 -20.4449 -20.4449 -20.2837 -20.2837 -20.2812 -20.2812 -20.2347 -20.2347 -20.2343 -20.2343 -7.9320 -7.9320 0.8317 0.8317 0.8856 0.8856 1.3275 1.3275 6.7282 6.7282 8.9035 8.9035 9.1472 9.1472 9.4235 9.4235 k = 0.5000 0.0330 0.5657 ( 4340 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4473 -20.4473 -20.4448 -20.4448 -20.2835 -20.2835 -20.2810 -20.2810 -20.2349 -20.2349 -20.2345 -20.2345 -7.9331 -7.9331 0.8170 0.8170 0.8929 0.8929 1.3428 1.3428 6.7416 6.7416 8.8160 8.8160 9.1543 9.1543 9.5039 9.5039 k = 0.5000 0.0412 0.5541 ( 4336 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4471 -20.4471 -20.4447 -20.4447 -20.2834 -20.2834 -20.2809 -20.2809 -20.2351 -20.2351 -20.2347 -20.2347 -7.9345 -7.9345 0.7979 0.7979 0.9043 0.9043 1.3607 1.3607 6.7588 6.7588 8.7283 8.7283 9.1634 9.1634 9.5813 9.5813 k = 0.5000 0.0495 0.5424 ( 4340 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4470 -20.4470 -20.4446 -20.4446 -20.2832 -20.2832 -20.2807 -20.2807 -20.2355 -20.2355 -20.2350 -20.2350 -7.9362 -7.9362 0.7755 0.7755 0.9192 0.9192 1.3806 1.3806 6.7798 6.7798 8.6404 8.6404 9.1742 9.1742 9.6546 9.6546 k = 0.5000 0.0577 0.5307 ( 4340 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4468 -20.4468 -20.4444 -20.4444 -20.2830 -20.2830 -20.2804 -20.2804 -20.2359 -20.2359 -20.2353 -20.2353 -7.9382 -7.9382 0.7509 0.7509 0.9371 0.9371 1.4018 1.4018 6.8046 6.8046 8.5525 8.5525 9.1865 9.1865 9.7221 9.7221 k = 0.5000 0.0660 0.5191 ( 4338 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4466 -20.4466 -20.4442 -20.4442 -20.2827 -20.2827 -20.2801 -20.2801 -20.2363 -20.2363 -20.2357 -20.2357 -7.9404 -7.9404 0.7247 0.7247 0.9578 0.9578 1.4237 1.4237 6.8332 6.8332 8.4646 8.4646 9.2003 9.2003 9.7823 9.7823 k = 0.5000 0.0742 0.5074 ( 4334 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4463 -20.4463 -20.4440 -20.4440 -20.2824 -20.2824 -20.2798 -20.2798 -20.2368 -20.2368 -20.2361 -20.2361 -7.9429 -7.9429 0.6976 0.6976 0.9812 0.9812 1.4460 1.4460 6.8654 6.8654 8.3768 8.3768 9.2151 9.2151 9.8328 9.8328 k = 0.5000 0.0825 0.4957 ( 4332 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4460 -20.4460 -20.4437 -20.4437 -20.2820 -20.2820 -20.2794 -20.2794 -20.2373 -20.2373 -20.2366 -20.2366 -7.9456 -7.9456 0.6698 0.6698 1.0070 1.0070 1.4683 1.4683 6.9014 6.9014 8.2890 8.2890 9.2308 9.2308 9.8715 9.8715 k = 0.5000 0.0907 0.4841 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4458 -20.4458 -20.4435 -20.4435 -20.2817 -20.2817 -20.2790 -20.2790 -20.2379 -20.2379 -20.2372 -20.2372 -7.9485 -7.9485 0.6418 0.6418 1.0351 1.0351 1.4904 1.4904 6.9410 6.9410 8.2014 8.2014 9.2471 9.2471 9.8960 9.8960 k = 0.5000 0.0990 0.4724 ( 4334 PWs) bands (ev): -48.3822 -48.3822 -48.3822 -48.3822 -20.4455 -20.4455 -20.4433 -20.4433 -20.2813 -20.2813 -20.2786 -20.2786 -20.2385 -20.2385 -20.2378 -20.2378 -7.9515 -7.9515 0.6138 0.6138 1.0655 1.0655 1.5120 1.5120 6.9841 6.9841 8.1139 8.1139 9.2637 9.2637 9.9047 9.9047 k = 0.5000 0.1072 0.4607 ( 4336 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4452 -20.4452 -20.4430 -20.4430 -20.2808 -20.2808 -20.2781 -20.2781 -20.2392 -20.2392 -20.2384 -20.2384 -7.9548 -7.9548 0.5860 0.5860 1.0977 1.0977 1.5331 1.5331 7.0308 7.0308 8.0265 8.0265 9.2801 9.2801 9.8972 9.8972 k = 0.5000 0.1155 0.4491 ( 4340 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4448 -20.4448 -20.4427 -20.4427 -20.2803 -20.2803 -20.2776 -20.2776 -20.2400 -20.2400 -20.2391 -20.2391 -7.9581 -7.9581 0.5585 0.5585 1.1318 1.1318 1.5534 1.5534 7.0808 7.0808 7.9395 7.9395 9.2961 9.2961 9.8742 9.8742 k = 0.5000 0.1237 0.4374 ( 4344 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4445 -20.4445 -20.4425 -20.4425 -20.2798 -20.2798 -20.2771 -20.2771 -20.2408 -20.2408 -20.2398 -20.2398 -7.9615 -7.9615 0.5316 0.5316 1.1674 1.1674 1.5729 1.5729 7.1342 7.1342 7.8528 7.8528 9.3111 9.3111 9.8378 9.8378 k = 0.5000 0.1320 0.4257 ( 4344 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4441 -20.4441 -20.4422 -20.4422 -20.2793 -20.2793 -20.2765 -20.2765 -20.2416 -20.2416 -20.2406 -20.2406 -7.9650 -7.9650 0.5054 0.5054 1.2044 1.2044 1.5915 1.5915 7.1907 7.1907 7.7667 7.7667 9.3247 9.3247 9.7910 9.7910 k = 0.5000 0.1402 0.4141 ( 4346 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4438 -20.4438 -20.4419 -20.4419 -20.2787 -20.2787 -20.2759 -20.2759 -20.2425 -20.2425 -20.2414 -20.2414 -7.9685 -7.9685 0.4799 0.4799 1.2426 1.2426 1.6092 1.6092 7.2503 7.2503 7.6813 7.6813 9.3366 9.3366 9.7367 9.7367 k = 0.5000 0.1485 0.4024 ( 4346 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4434 -20.4434 -20.4416 -20.4416 -20.2781 -20.2781 -20.2753 -20.2753 -20.2434 -20.2434 -20.2422 -20.2422 -7.9720 -7.9720 0.4554 0.4554 1.2815 1.2815 1.6259 1.6259 7.3127 7.3127 7.5969 7.5969 9.3461 9.3461 9.6778 9.6778 k = 0.5000 0.1567 0.3908 ( 4344 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4431 -20.4431 -20.4413 -20.4413 -20.2774 -20.2774 -20.2746 -20.2746 -20.2443 -20.2443 -20.2431 -20.2431 -7.9755 -7.9755 0.4318 0.4318 1.3211 1.3211 1.6416 1.6416 7.3778 7.3778 7.5138 7.5138 9.3530 9.3530 9.6165 9.6165 k = 0.5000 0.1650 0.3791 ( 4346 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4427 -20.4427 -20.4410 -20.4410 -20.2767 -20.2767 -20.2739 -20.2739 -20.2453 -20.2453 -20.2440 -20.2440 -7.9790 -7.9790 0.4093 0.4093 1.3609 1.3609 1.6564 1.6564 7.4309 7.4309 7.4467 7.4467 9.3566 9.3566 9.5548 9.5548 k = 0.5000 0.1732 0.3674 ( 4358 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4424 -20.4424 -20.4408 -20.4408 -20.2760 -20.2760 -20.2732 -20.2732 -20.2463 -20.2463 -20.2450 -20.2450 -7.9824 -7.9824 0.3879 0.3879 1.4006 1.4006 1.6701 1.6701 7.3522 7.3522 7.5155 7.5155 9.3566 9.3566 9.4942 9.4942 k = 0.5000 0.1815 0.3558 ( 4350 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4420 -20.4420 -20.4405 -20.4405 -20.2752 -20.2752 -20.2724 -20.2724 -20.2473 -20.2473 -20.2459 -20.2459 -7.9857 -7.9857 0.3678 0.3678 1.4399 1.4399 1.6828 1.6828 7.2749 7.2749 7.5873 7.5873 9.3525 9.3525 9.4356 9.4356 k = 0.5000 0.1897 0.3441 ( 4350 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4417 -20.4417 -20.4402 -20.4402 -20.2744 -20.2744 -20.2716 -20.2716 -20.2483 -20.2483 -20.2469 -20.2469 -7.9888 -7.9888 0.3489 0.3489 1.4784 1.4784 1.6946 1.6946 7.2004 7.2004 7.6606 7.6606 9.3441 9.3441 9.3801 9.3801 k = 0.5000 0.1979 0.3324 ( 4350 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4414 -20.4414 -20.4400 -20.4400 -20.2735 -20.2735 -20.2707 -20.2707 -20.2494 -20.2494 -20.2479 -20.2479 -7.9918 -7.9918 0.3314 0.3314 1.5158 1.5158 1.7055 1.7055 7.1292 7.1292 7.7353 7.7353 9.3259 9.3259 9.3332 9.3332 k = 0.5000 0.2062 0.3208 ( 4354 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4411 -20.4411 -20.4397 -20.4397 -20.2727 -20.2727 -20.2699 -20.2699 -20.2505 -20.2505 -20.2489 -20.2489 -7.9946 -7.9946 0.3152 0.3152 1.5516 1.5516 1.7155 1.7155 7.0618 7.0618 7.8106 7.8106 9.2790 9.2790 9.3143 9.3143 k = 0.5000 0.2144 0.3091 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4408 -20.4408 -20.4395 -20.4395 -20.2718 -20.2718 -20.2690 -20.2690 -20.2516 -20.2516 -20.2500 -20.2500 -7.9972 -7.9972 0.3004 0.3004 1.5853 1.5853 1.7247 1.7247 6.9987 6.9987 7.8863 7.8863 9.2350 9.2350 9.2922 9.2922 k = 0.5000 0.2227 0.2974 ( 4364 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4406 -20.4406 -20.4394 -20.4394 -20.2709 -20.2709 -20.2681 -20.2681 -20.2527 -20.2527 -20.2511 -20.2511 -7.9996 -7.9996 0.2871 0.2871 1.6165 1.6165 1.7332 1.7332 6.9405 6.9405 7.9614 7.9614 9.1953 9.1953 9.2658 9.2658 k = 0.5000 0.2309 0.2858 ( 4364 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4403 -20.4403 -20.4392 -20.4392 -20.2699 -20.2699 -20.2672 -20.2672 -20.2538 -20.2538 -20.2521 -20.2521 -8.0018 -8.0018 0.2753 0.2753 1.6447 1.6447 1.7411 1.7411 6.8876 6.8876 8.0353 8.0353 9.1601 9.1601 9.2355 9.2355 k = 0.5000 0.2392 0.2741 ( 4364 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4401 -20.4401 -20.4391 -20.4391 -20.2690 -20.2690 -20.2662 -20.2662 -20.2549 -20.2549 -20.2532 -20.2532 -8.0037 -8.0037 0.2650 0.2650 1.6693 1.6693 1.7485 1.7485 6.8407 6.8407 8.1069 8.1069 9.1295 9.1295 9.2022 9.2022 k = 0.5000 0.2474 0.2624 ( 4362 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4399 -20.4399 -20.4389 -20.4389 -20.2680 -20.2680 -20.2652 -20.2652 -20.2560 -20.2560 -20.2542 -20.2542 -8.0053 -8.0053 0.2562 0.2562 1.6900 1.6900 1.7558 1.7558 6.8000 6.8000 8.1747 8.1747 9.1036 9.1036 9.1670 9.1670 k = 0.5000 0.2557 0.2508 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4397 -20.4397 -20.4388 -20.4388 -20.2670 -20.2670 -20.2643 -20.2643 -20.2571 -20.2571 -20.2552 -20.2552 -8.0067 -8.0067 0.2491 0.2491 1.7061 1.7061 1.7629 1.7629 6.7662 6.7662 8.2370 8.2370 9.0823 9.0823 9.1316 9.1316 k = 0.5000 0.2639 0.2391 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4396 -20.4396 -20.4387 -20.4387 -20.2661 -20.2661 -20.2633 -20.2633 -20.2581 -20.2581 -20.2562 -20.2562 -8.0077 -8.0077 0.2434 0.2434 1.7178 1.7178 1.7696 1.7696 6.7394 6.7394 8.2911 8.2911 9.0657 9.0657 9.0985 9.0985 k = 0.5000 0.2722 0.2275 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4395 -20.4395 -20.4387 -20.4387 -20.2652 -20.2652 -20.2624 -20.2624 -20.2590 -20.2590 -20.2572 -20.2572 -8.0085 -8.0085 0.2394 0.2394 1.7255 1.7255 1.7752 1.7752 6.7201 6.7201 8.3340 8.3340 9.0537 9.0537 9.0709 9.0709 k = 0.5000 0.2804 0.2158 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2645 -20.2645 -20.2615 -20.2615 -20.2597 -20.2597 -20.2579 -20.2579 -8.0090 -8.0090 0.2370 0.2370 1.7297 1.7297 1.7790 1.7790 6.7084 6.7084 8.3619 8.3619 9.0456 9.0456 9.0530 9.0530 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2642 -20.2642 -20.2612 -20.2612 -20.2599 -20.2599 -20.2583 -20.2583 -8.0091 -8.0091 0.2362 0.2362 1.7311 1.7311 1.7804 1.7804 6.7045 6.7045 8.3716 8.3716 9.0417 9.0417 9.0478 9.0478 k = 0.5000 0.2887 0.2041 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2642 -20.2642 -20.2612 -20.2612 -20.2599 -20.2599 -20.2583 -20.2583 -8.0091 -8.0091 0.2362 0.2362 1.7311 1.7311 1.7804 1.7804 6.7045 6.7045 8.3716 8.3716 9.0417 9.0417 9.0478 9.0478 k = 0.4958 0.2863 0.2177 ( 4338 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4394 -20.4394 -20.4386 -20.4386 -20.2645 -20.2645 -20.2615 -20.2615 -20.2597 -20.2597 -20.2579 -20.2579 -8.0090 -8.0090 0.2370 0.2370 1.7297 1.7297 1.7790 1.7790 6.7085 6.7085 8.3617 8.3617 9.0457 9.0457 9.0531 9.0531 k = 0.4917 0.2839 0.2313 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4395 -20.4395 -20.4387 -20.4387 -20.2652 -20.2652 -20.2624 -20.2624 -20.2590 -20.2590 -20.2572 -20.2572 -8.0085 -8.0085 0.2395 0.2395 1.7253 1.7253 1.7751 1.7751 6.7204 6.7204 8.3332 8.3332 9.0539 9.0539 9.0714 9.0714 k = 0.4875 0.2815 0.2449 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4396 -20.4396 -20.4387 -20.4387 -20.2661 -20.2661 -20.2633 -20.2633 -20.2580 -20.2580 -20.2562 -20.2562 -8.0077 -8.0077 0.2436 0.2436 1.7175 1.7175 1.7694 1.7694 6.7401 6.7401 8.2896 8.2896 9.0661 9.0661 9.0995 9.0995 k = 0.4833 0.2791 0.2586 ( 4354 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4397 -20.4397 -20.4388 -20.4388 -20.2670 -20.2670 -20.2643 -20.2643 -20.2570 -20.2570 -20.2552 -20.2552 -8.0066 -8.0066 0.2493 0.2493 1.7055 1.7055 1.7626 1.7626 6.7674 6.7674 8.2346 8.2346 9.0829 9.0829 9.1332 9.1332 k = 0.4792 0.2766 0.2722 ( 4360 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4399 -20.4399 -20.4389 -20.4389 -20.2680 -20.2680 -20.2653 -20.2653 -20.2560 -20.2560 -20.2541 -20.2541 -8.0052 -8.0052 0.2567 0.2567 1.6888 1.6888 1.7556 1.7556 6.8019 6.8019 8.1715 8.1715 9.1044 9.1044 9.1692 9.1692 k = 0.4750 0.2742 0.2858 ( 4358 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4401 -20.4401 -20.4391 -20.4391 -20.2690 -20.2690 -20.2662 -20.2662 -20.2549 -20.2549 -20.2531 -20.2531 -8.0036 -8.0036 0.2656 0.2656 1.6675 1.6675 1.7485 1.7485 6.8431 6.8431 8.1030 8.1030 9.1304 9.1304 9.2051 9.2051 k = 0.4708 0.2718 0.2994 ( 4360 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4403 -20.4403 -20.4392 -20.4392 -20.2700 -20.2700 -20.2672 -20.2672 -20.2538 -20.2538 -20.2520 -20.2520 -8.0016 -8.0016 0.2761 0.2761 1.6419 1.6419 1.7414 1.7414 6.8906 6.8906 8.0311 8.0311 9.1610 9.1610 9.2392 9.2392 k = 0.4667 0.2694 0.3130 ( 4356 PWs) bands (ev): -48.3823 -48.3823 -48.3823 -48.3823 -20.4406 -20.4406 -20.4394 -20.4394 -20.2710 -20.2710 -20.2681 -20.2681 -20.2526 -20.2526 -20.2509 -20.2509 -7.9994 -7.9994 0.2882 0.2882 1.6126 1.6126 1.7341 1.7341 6.9434 6.9434 7.9575 7.9575 9.1959 9.1959 9.2704 9.2704 k = 0.4625 0.2670 0.3266 ( 4350 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4408 -20.4408 -20.4395 -20.4395 -20.2719 -20.2719 -20.2689 -20.2689 -20.2515 -20.2515 -20.2498 -20.2498 -7.9970 -7.9970 0.3017 0.3017 1.5799 1.5799 1.7265 1.7265 7.0007 7.0007 7.8837 7.8837 9.2351 9.2351 9.2980 9.2980 k = 0.4583 0.2646 0.3402 ( 4346 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4411 -20.4411 -20.4397 -20.4397 -20.2729 -20.2729 -20.2697 -20.2697 -20.2504 -20.2504 -20.2487 -20.2487 -7.9943 -7.9943 0.3168 0.3168 1.5444 1.5444 1.7185 1.7185 7.0609 7.0609 7.8116 7.8116 9.2785 9.2785 9.3218 9.3218 k = 0.4542 0.2622 0.3538 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4414 -20.4414 -20.4400 -20.4400 -20.2739 -20.2739 -20.2705 -20.2705 -20.2494 -20.2494 -20.2477 -20.2477 -7.9915 -7.9915 0.3333 0.3333 1.5066 1.5066 1.7101 1.7101 7.1216 7.1216 7.7435 7.7435 9.3255 9.3255 9.3419 9.3419 k = 0.4500 0.2598 0.3674 ( 4352 PWs) bands (ev): -48.3823 -48.3823 -48.3822 -48.3822 -20.4417 -20.4417 -20.4402 -20.4402 -20.2748 -20.2748 -20.2713 -20.2713 -20.2483 -20.2483 -20.2467 -20.2467 -7.9884 -7.9884 0.3511 0.3511 1.4668 1.4668 1.7014 1.7014 7.1787 7.1787 7.6836 7.6836 9.3570 9.3570 9.3776 9.3776 k = 0.4458 0.2574 0.3810 ( 4350 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4421 -20.4421 -20.4405 -20.4405 -20.2757 -20.2757 -20.2720 -20.2720 -20.2473 -20.2473 -20.2457 -20.2457 -7.9852 -7.9852 0.3703 0.3703 1.4255 1.4255 1.6923 1.6923 7.2243 7.2243 7.6393 7.6393 9.3698 9.3698 9.4320 9.4320 k = 0.4417 0.2550 0.3946 ( 4356 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4424 -20.4424 -20.4408 -20.4408 -20.2767 -20.2767 -20.2726 -20.2726 -20.2463 -20.2463 -20.2447 -20.2447 -7.9819 -7.9819 0.3908 0.3908 1.3831 1.3831 1.6830 1.6830 7.2461 7.2461 7.6227 7.6227 9.3796 9.3796 9.4900 9.4900 k = 0.4375 0.2526 0.4082 ( 4358 PWs) bands (ev): -48.3824 -48.3824 -48.3822 -48.3822 -20.4428 -20.4428 -20.4411 -20.4411 -20.2776 -20.2776 -20.2732 -20.2732 -20.2453 -20.2453 -20.2438 -20.2438 -7.9785 -7.9785 0.4124 0.4124 1.3398 1.3398 1.6733 1.6733 7.2354 7.2354 7.6418 7.6418 9.3871 9.3871 9.5511 9.5511 k = 0.4333 0.2502 0.4219 ( 4354 PWs) bands (ev): -48.3824 -48.3824 -48.3821 -48.3821 -20.4432 -20.4432 -20.4413 -20.4413 -20.2784 -20.2784 -20.2737 -20.2737 -20.2443 -20.2443 -20.2429 -20.2429 -7.9751 -7.9751 0.4351 0.4351 1.2961 1.2961 1.6635 1.6635 7.1981 7.1981 7.6902 7.6902 9.3932 9.3932 9.6149 9.6149 k = 0.4292 0.2478 0.4355 ( 4363 PWs) bands (ev): -48.3825 -48.3825 -48.3821 -48.3821 -20.4436 -20.4436 -20.4417 -20.4417 -20.2793 -20.2793 -20.2742 -20.2742 -20.2434 -20.2434 -20.2421 -20.2421 -7.9715 -7.9715 0.4588 0.4588 1.2523 1.2523 1.6535 1.6535 7.1460 7.1460 7.7553 7.7553 9.3990 9.3990 9.6811 9.6811 k = 0.4250 0.2454 0.4491 ( 4359 PWs) bands (ev): -48.3825 -48.3825 -48.3821 -48.3821 -20.4439 -20.4439 -20.4420 -20.4420 -20.2802 -20.2802 -20.2746 -20.2746 -20.2425 -20.2425 -20.2413 -20.2413 -7.9680 -7.9680 0.4834 0.4834 1.2089 1.2089 1.6434 1.6434 7.0870 7.0870 7.8280 7.8280 9.4054 9.4054 9.7494 9.7494 k = 0.4208 0.2430 0.4627 ( 4355 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4443 -20.4443 -20.4422 -20.4422 -20.2810 -20.2810 -20.2749 -20.2749 -20.2416 -20.2416 -20.2405 -20.2405 -7.9646 -7.9646 0.5086 0.5086 1.1661 1.1661 1.6333 1.6333 7.0253 7.0253 7.9031 7.9031 9.4137 9.4137 9.8192 9.8192 k = 0.4167 0.2406 0.4763 ( 4348 PWs) bands (ev): -48.3825 -48.3825 -48.3820 -48.3820 -20.4447 -20.4447 -20.4425 -20.4425 -20.2818 -20.2818 -20.2752 -20.2752 -20.2407 -20.2407 -20.2397 -20.2397 -7.9611 -7.9611 0.5343 0.5343 1.1244 1.1244 1.6233 1.6233 6.9632 6.9632 7.9772 7.9772 9.4253 9.4253 9.8902 9.8902 k = 0.4125 0.2382 0.4899 ( 4344 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4450 -20.4450 -20.4427 -20.4427 -20.2826 -20.2826 -20.2755 -20.2755 -20.2399 -20.2399 -20.2390 -20.2390 -7.9578 -7.9578 0.5601 0.5601 1.0842 1.0842 1.6133 1.6133 6.9017 6.9017 8.0477 8.0477 9.4414 9.4414 9.9617 9.9617 k = 0.4083 0.2358 0.5035 ( 4343 PWs) bands (ev): -48.3826 -48.3826 -48.3819 -48.3819 -20.4454 -20.4454 -20.4429 -20.4429 -20.2834 -20.2834 -20.2756 -20.2756 -20.2392 -20.2392 -20.2383 -20.2383 -7.9546 -7.9546 0.5857 0.5857 1.0461 1.0461 1.6034 1.6034 6.8416 6.8416 8.1125 8.1125 9.4631 9.4631 10.0332 10.0332 k = 0.4042 0.2333 0.5171 ( 4343 PWs) bands (ev): -48.3827 -48.3827 -48.3819 -48.3819 -20.4458 -20.4458 -20.4432 -20.4432 -20.2842 -20.2842 -20.2758 -20.2758 -20.2385 -20.2385 -20.2377 -20.2377 -7.9516 -7.9516 0.6104 0.6104 1.0109 1.0109 1.5938 1.5938 6.7833 6.7833 8.1700 8.1700 9.4914 9.4914 10.1041 10.1041 k = 0.4000 0.2309 0.5307 ( 4341 PWs) bands (ev): -48.3827 -48.3827 -48.3818 -48.3818 -20.4462 -20.4462 -20.4433 -20.4433 -20.2849 -20.2849 -20.2759 -20.2759 -20.2380 -20.2380 -20.2370 -20.2370 -7.9487 -7.9487 0.6333 0.6333 0.9795 0.9795 1.5844 1.5844 6.7271 6.7271 8.2189 8.2189 9.5266 9.5266 10.1736 10.1736 k = 0.3958 0.2285 0.5443 ( 4341 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4465 -20.4465 -20.4435 -20.4435 -20.2856 -20.2856 -20.2759 -20.2759 -20.2375 -20.2375 -20.2363 -20.2363 -7.9461 -7.9461 0.6529 0.6529 0.9534 0.9534 1.5754 1.5754 6.6733 6.6733 8.2585 8.2585 9.5683 9.5683 10.2410 10.2410 k = 0.3917 0.2261 0.5579 ( 4341 PWs) bands (ev): -48.3828 -48.3828 -48.3817 -48.3817 -20.4469 -20.4469 -20.4436 -20.4436 -20.2863 -20.2863 -20.2759 -20.2759 -20.2371 -20.2371 -20.2356 -20.2356 -7.9438 -7.9438 0.6675 0.6675 0.9347 0.9347 1.5667 1.5667 6.6220 6.6220 8.2889 8.2889 9.6150 9.6150 10.3057 10.3057 k = 0.3875 0.2237 0.5715 ( 4340 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4473 -20.4473 -20.4436 -20.4436 -20.2869 -20.2869 -20.2759 -20.2759 -20.2368 -20.2368 -20.2349 -20.2349 -7.9417 -7.9417 0.6750 0.6750 0.9253 0.9253 1.5584 1.5584 6.5733 6.5733 8.3105 8.3105 9.6646 9.6646 10.3670 10.3670 k = 0.3833 0.2213 0.5852 ( 4340 PWs) bands (ev): -48.3829 -48.3829 -48.3816 -48.3816 -20.4477 -20.4477 -20.4437 -20.4437 -20.2876 -20.2876 -20.2758 -20.2758 -20.2366 -20.2366 -20.2343 -20.2343 -7.9399 -7.9399 0.6742 0.6742 0.9264 0.9264 1.5506 1.5506 6.5274 6.5274 8.3242 8.3242 9.7136 9.7136 10.4244 10.4244 k = 0.3792 0.2189 0.5988 ( 4346 PWs) bands (ev): -48.3830 -48.3830 -48.3815 -48.3815 -20.4481 -20.4481 -20.4437 -20.4437 -20.2882 -20.2882 -20.2757 -20.2757 -20.2366 -20.2366 -20.2336 -20.2336 -7.9385 -7.9385 0.6659 0.6659 0.9373 0.9373 1.5432 1.5432 6.4844 6.4844 8.3312 8.3312 9.7581 9.7581 10.4772 10.4772 k = 0.3750 0.2165 0.6124 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.6250-0.0722 0.4082 ( 4326 PWs) bands (ev): -48.3831 -48.3831 -48.3814 -48.3814 -20.4485 -20.4485 -20.4435 -20.4435 -20.2887 -20.2887 -20.2754 -20.2754 -20.2365 -20.2365 -20.2329 -20.2329 -7.9375 -7.9375 0.6525 0.6525 0.9556 0.9556 1.5364 1.5364 6.4442 6.4442 8.3327 8.3327 9.7939 9.7939 10.5252 10.5252 k = 0.6181-0.0842 0.4082 ( 4326 PWs) bands (ev): -48.3832 -48.3832 -48.3813 -48.3813 -20.4491 -20.4491 -20.4433 -20.4433 -20.2896 -20.2896 -20.2751 -20.2751 -20.2365 -20.2365 -20.2319 -20.2319 -7.9362 -7.9362 0.6277 0.6277 0.9915 0.9915 1.5258 1.5258 6.3805 6.3805 8.3266 8.3266 9.8442 9.8442 10.6021 10.6021 k = 0.6111-0.0962 0.4082 ( 4340 PWs) bands (ev): -48.3833 -48.3833 -48.3812 -48.3812 -20.4498 -20.4498 -20.4432 -20.4432 -20.2906 -20.2906 -20.2748 -20.2748 -20.2366 -20.2366 -20.2309 -20.2309 -7.9352 -7.9352 0.6040 0.6040 1.0280 1.0280 1.5155 1.5155 6.3184 6.3184 8.3120 8.3120 9.8943 9.8943 10.6810 10.6810 k = 0.6042-0.1083 0.4082 ( 4336 PWs) bands (ev): -48.3834 -48.3834 -48.3811 -48.3811 -20.4504 -20.4504 -20.4430 -20.4430 -20.2914 -20.2914 -20.2744 -20.2744 -20.2366 -20.2366 -20.2300 -20.2300 -7.9343 -7.9343 0.5814 0.5814 1.0647 1.0647 1.5057 1.5057 6.2582 6.2582 8.2900 8.2900 9.9440 9.9440 10.7614 10.7614 k = 0.5972-0.1203 0.4082 ( 4338 PWs) bands (ev): -48.3835 -48.3835 -48.3810 -48.3810 -20.4510 -20.4510 -20.4429 -20.4429 -20.2921 -20.2921 -20.2741 -20.2741 -20.2366 -20.2366 -20.2291 -20.2291 -7.9336 -7.9336 0.5600 0.5600 1.1015 1.1015 1.4964 1.4964 6.2001 6.2001 8.2621 8.2621 9.9928 9.9928 10.8432 10.8432 k = 0.5903-0.1323 0.4082 ( 4336 PWs) bands (ev): -48.3836 -48.3836 -48.3809 -48.3809 -20.4515 -20.4515 -20.4428 -20.4428 -20.2928 -20.2928 -20.2738 -20.2738 -20.2366 -20.2366 -20.2283 -20.2283 -7.9330 -7.9330 0.5399 0.5399 1.1378 1.1378 1.4877 1.4877 6.1441 6.1441 8.2299 8.2299 10.0405 10.0405 10.9257 10.9257 k = 0.5833-0.1443 0.4082 ( 4336 PWs) bands (ev): -48.3837 -48.3837 -48.3808 -48.3808 -20.4520 -20.4520 -20.4426 -20.4426 -20.2935 -20.2935 -20.2736 -20.2736 -20.2366 -20.2366 -20.2275 -20.2275 -7.9326 -7.9326 0.5211 0.5211 1.1735 1.1735 1.4795 1.4795 6.0906 6.0906 8.1949 8.1949 10.0868 10.0868 11.0081 11.0081 k = 0.5764-0.1564 0.4082 ( 4336 PWs) bands (ev): -48.3838 -48.3838 -48.3807 -48.3807 -20.4524 -20.4524 -20.4425 -20.4425 -20.2941 -20.2941 -20.2733 -20.2733 -20.2366 -20.2366 -20.2268 -20.2268 -7.9322 -7.9322 0.5037 0.5037 1.2081 1.2081 1.4719 1.4719 6.0397 6.0397 8.1585 8.1585 10.1314 10.1314 11.0809 11.0809 k = 0.5694-0.1684 0.4082 ( 4328 PWs) bands (ev): -48.3838 -48.3838 -48.3806 -48.3806 -20.4528 -20.4528 -20.4424 -20.4424 -20.2946 -20.2946 -20.2731 -20.2731 -20.2366 -20.2366 -20.2262 -20.2262 -7.9320 -7.9320 0.4877 0.4877 1.2413 1.2413 1.4649 1.4649 5.9918 5.9918 8.1218 8.1218 10.1738 10.1738 11.1522 11.1522 k = 0.5625-0.1804 0.4082 ( 4336 PWs) bands (ev): -48.3839 -48.3839 -48.3806 -48.3806 -20.4532 -20.4532 -20.4424 -20.4424 -20.2951 -20.2951 -20.2729 -20.2729 -20.2366 -20.2366 -20.2256 -20.2256 -7.9318 -7.9318 0.4730 0.4730 1.2727 1.2727 1.4587 1.4587 5.9471 5.9471 8.0861 8.0861 10.2136 10.2136 11.2265 11.2265 k = 0.5556-0.1925 0.4082 ( 4336 PWs) bands (ev): -48.3840 -48.3840 -48.3805 -48.3805 -20.4535 -20.4535 -20.4423 -20.4423 -20.2956 -20.2956 -20.2727 -20.2727 -20.2366 -20.2366 -20.2251 -20.2251 -7.9317 -7.9317 0.4599 0.4599 1.3018 1.3018 1.4533 1.4533 5.9060 5.9060 8.0521 8.0521 10.2506 10.2506 11.3023 11.3023 k = 0.5486-0.2045 0.4082 ( 4338 PWs) bands (ev): -48.3841 -48.3841 -48.3804 -48.3804 -20.4539 -20.4539 -20.4423 -20.4423 -20.2960 -20.2960 -20.2725 -20.2725 -20.2366 -20.2366 -20.2246 -20.2246 -7.9316 -7.9316 0.4482 0.4482 1.3282 1.3282 1.4487 1.4487 5.8687 5.8687 8.0206 8.0206 10.2844 10.2844 11.3778 11.3778 k = 0.5417-0.2165 0.4082 ( 4342 PWs) bands (ev): -48.3841 -48.3841 -48.3804 -48.3804 -20.4542 -20.4542 -20.4422 -20.4422 -20.2964 -20.2964 -20.2724 -20.2724 -20.2366 -20.2366 -20.2242 -20.2242 -7.9316 -7.9316 0.4380 0.4380 1.3515 1.3515 1.4451 1.4451 5.8356 5.8356 7.9923 7.9923 10.3145 10.3145 11.4508 11.4508 k = 0.5347-0.2285 0.4082 ( 4330 PWs) bands (ev): -48.3841 -48.3841 -48.3804 -48.3804 -20.4544 -20.4544 -20.4421 -20.4421 -20.2967 -20.2967 -20.2721 -20.2721 -20.2366 -20.2366 -20.2237 -20.2237 -7.9316 -7.9316 0.4294 0.4294 1.3711 1.3711 1.4428 1.4428 5.8070 5.8070 7.9676 7.9676 10.3407 10.3407 11.5192 11.5192 k = 0.5278-0.2406 0.4082 ( 4332 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4546 -20.4546 -20.4421 -20.4421 -20.2970 -20.2970 -20.2721 -20.2721 -20.2366 -20.2366 -20.2235 -20.2235 -7.9316 -7.9316 0.4223 0.4223 1.3865 1.3865 1.4420 1.4420 5.7832 5.7832 7.9469 7.9469 10.3626 10.3626 11.5803 11.5803 k = 0.5208-0.2526 0.4082 ( 4332 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4547 -20.4547 -20.4420 -20.4420 -20.2972 -20.2972 -20.2720 -20.2720 -20.2366 -20.2366 -20.2232 -20.2232 -7.9317 -7.9317 0.4168 0.4168 1.3972 1.3972 1.4429 1.4429 5.7644 5.7644 7.9306 7.9306 10.3800 10.3800 11.6313 11.6313 k = 0.5139-0.2646 0.4082 ( 4340 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4548 -20.4548 -20.4421 -20.4421 -20.2973 -20.2973 -20.2720 -20.2720 -20.2366 -20.2366 -20.2231 -20.2231 -7.9317 -7.9317 0.4128 0.4128 1.4036 1.4036 1.4449 1.4449 5.7508 5.7508 7.9187 7.9187 10.3925 10.3925 11.6695 11.6695 k = 0.5069-0.2766 0.4082 ( 4350 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4549 -20.4549 -20.4421 -20.4421 -20.2974 -20.2974 -20.2720 -20.2720 -20.2366 -20.2366 -20.2231 -20.2231 -7.9317 -7.9317 0.4104 0.4104 1.4067 1.4067 1.4470 1.4470 5.7425 5.7425 7.9116 7.9116 10.4002 10.4002 11.6929 11.6929 k = 0.5000-0.2887 0.4082 ( 4360 PWs) bands (ev): -48.3842 -48.3842 -48.3803 -48.3803 -20.4550 -20.4550 -20.4421 -20.4421 -20.2975 -20.2975 -20.2720 -20.2720 -20.2367 -20.2367 -20.2231 -20.2231 -7.9317 -7.9317 0.4097 0.4097 1.4076 1.4076 1.4478 1.4478 5.7398 5.7398 7.9092 7.9092 10.4027 10.4027 11.7008 11.7008 Writing output data file Na2S.save init_run : 0.22s CPU 0.34s WALL ( 1 calls) electrons : 65.34s CPU 66.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 65.33s CPU 66.47s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 327 calls) cegterg : 58.97s CPU 59.80s WALL ( 342 calls) Called by sum_band: Called by *egterg: h_psi : 38.38s CPU 39.14s WALL ( 5172 calls) s_psi : 0.79s CPU 0.80s WALL ( 5172 calls) g_psi : 0.08s CPU 0.10s WALL ( 4503 calls) cdiaghg : 20.11s CPU 20.32s WALL ( 4830 calls) cegterg:over : 1.71s CPU 1.75s WALL ( 4503 calls) cegterg:upda : 1.61s CPU 1.62s WALL ( 4503 calls) cegterg:last : 0.81s CPU 0.76s WALL ( 734 calls) cdiaghg:chol : 1.02s CPU 1.09s WALL ( 4830 calls) cdiaghg:inve : 0.67s CPU 0.60s WALL ( 4830 calls) cdiaghg:para : 1.02s CPU 1.12s WALL ( 9660 calls) Called by h_psi: h_psi:vloc : 36.32s CPU 37.07s WALL ( 5172 calls) h_psi:vnl : 1.97s CPU 2.00s WALL ( 5172 calls) add_vuspsi : 0.96s CPU 1.01s WALL ( 5172 calls) General routines calbec : 0.98s CPU 0.97s WALL ( 5172 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 34.64s CPU 35.14s WALL ( 331152 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.15s WALL ( 654 calls) Parallel routines fft_scatter : 11.54s CPU 11.33s WALL ( 331175 calls) PWSCF : 1m15.88s CPU 1m27.64s WALL This run was terminated on: 20:56:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=