Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NaI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 38 10 1251 933 138 Max 47 39 11 1255 952 144 Sum 1663 1381 385 45071 33823 5065 bravais-lattice index = 14 lattice parameter (alat) = 8.6492 a.u. unit-cell volume = 457.5232 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 8.649202 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 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0000000 0.0816326), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 -0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 -0.0000000 0.1938775), wk = 0.0030488 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 -0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 -0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 -0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 -0.0000000 0.3061224), wk = 0.0030488 k( 32) = ( 0.3163265 -0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 -0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 -0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 -0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 -0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 -0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 -0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 -0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 -0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586538), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649038 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813953), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 45071 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 33823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 242, 24) NL pseudopotentials 0.09 Mb ( 121, 48) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 242, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./NaI.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 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 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 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 2.8 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 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.7 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 5.0 secs Computing kpt #: 22 total cpu time spent up to now is 5.2 secs Computing kpt #: 23 total cpu time spent up to now is 5.4 secs Computing kpt #: 24 total cpu time spent up to now is 5.6 secs Computing kpt #: 25 total cpu time spent up to now is 5.8 secs Computing kpt #: 26 total cpu time spent up to now is 6.0 secs Computing kpt #: 27 total cpu time spent up to now is 6.2 secs Computing kpt #: 28 total cpu time spent up to now is 6.4 secs Computing kpt #: 29 total cpu time spent up to now is 6.7 secs Computing kpt #: 30 total cpu time spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.1 secs Computing kpt #: 32 total cpu time spent up to now is 7.3 secs Computing kpt #: 33 total cpu time spent up to now is 7.4 secs Computing kpt #: 34 total cpu time spent up to now is 7.6 secs Computing kpt #: 35 total cpu time spent up to now is 7.8 secs Computing kpt #: 36 total cpu time spent up to now is 8.0 secs Computing kpt #: 37 total cpu time spent up to now is 8.2 secs Computing kpt #: 38 total cpu time spent up to now is 8.4 secs Computing kpt #: 39 total cpu time spent up to now is 8.5 secs Computing kpt #: 40 total cpu time spent up to now is 8.7 secs Computing kpt #: 41 total cpu time spent up to now is 8.8 secs Computing kpt #: 42 total cpu time spent up to now is 9.1 secs Computing kpt #: 43 total cpu time spent up to now is 9.3 secs Computing kpt #: 44 total cpu time spent up to now is 9.5 secs Computing kpt #: 45 total cpu time spent up to now is 9.7 secs Computing kpt #: 46 total cpu time spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.1 secs Computing kpt #: 48 total cpu time spent up to now is 10.3 secs Computing kpt #: 49 total cpu time spent up to now is 10.5 secs Computing kpt #: 50 total cpu time spent up to now is 10.7 secs Computing kpt #: 51 total cpu time spent up to now is 10.8 secs Computing kpt #: 52 total cpu time spent up to now is 11.0 secs Computing kpt #: 53 total cpu time spent up to now is 11.2 secs Computing kpt #: 54 total cpu time spent up to now is 11.4 secs Computing kpt #: 55 total cpu time spent up to now is 11.5 secs Computing kpt #: 56 total cpu time spent up to now is 11.7 secs Computing kpt #: 57 total cpu time spent up to now is 11.9 secs Computing kpt #: 58 total cpu time spent up to now is 12.0 secs Computing kpt #: 59 total cpu time spent up to now is 12.1 secs Computing kpt #: 60 total cpu time spent up to now is 12.3 secs Computing kpt #: 61 total cpu time spent up to now is 12.4 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.7 secs Computing kpt #: 64 total cpu time spent up to now is 12.8 secs Computing kpt #: 65 total cpu time spent up to now is 13.0 secs Computing kpt #: 66 total cpu time spent up to now is 13.1 secs Computing kpt #: 67 total cpu time spent up to now is 13.2 secs Computing kpt #: 68 total cpu time spent up to now is 13.4 secs Computing kpt #: 69 total cpu time spent up to now is 13.5 secs Computing kpt #: 70 total cpu time spent up to now is 13.6 secs Computing kpt #: 71 total cpu time spent up to now is 13.8 secs Computing kpt #: 72 total cpu time spent up to now is 13.9 secs Computing kpt #: 73 total cpu time spent up to now is 14.0 secs Computing kpt #: 74 total cpu time spent up to now is 14.2 secs Computing kpt #: 75 total cpu time spent up to now is 14.3 secs Computing kpt #: 76 total cpu time spent up to now is 14.4 secs Computing kpt #: 77 total cpu time spent up to now is 14.6 secs Computing kpt #: 78 total cpu time spent up to now is 14.7 secs Computing kpt #: 79 total cpu time spent up to now is 14.8 secs Computing kpt #: 80 total cpu time spent up to now is 15.0 secs Computing kpt #: 81 total cpu time spent up to now is 15.1 secs Computing kpt #: 82 total cpu time spent up to now is 15.2 secs Computing kpt #: 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17.4 secs Computing kpt #: 99 total cpu time spent up to now is 17.6 secs Computing kpt #: 100 total cpu time spent up to now is 17.7 secs Computing kpt #: 101 total cpu time spent up to now is 17.8 secs Computing kpt #: 102 total cpu time spent up to now is 18.0 secs Computing kpt #: 103 total cpu time spent up to now is 18.1 secs Computing kpt #: 104 total cpu time spent up to now is 18.2 secs Computing kpt #: 105 total cpu time spent up to now is 18.4 secs Computing kpt #: 106 total cpu time spent up to now is 18.5 secs Computing kpt #: 107 total cpu time spent up to now is 18.6 secs Computing kpt #: 108 total cpu time spent up to now is 18.8 secs Computing kpt #: 109 total cpu time spent up to now is 18.9 secs Computing kpt #: 110 total cpu time spent up to now is 19.0 secs Computing kpt #: 111 total cpu time spent up to now is 19.2 secs Computing kpt #: 112 total cpu time spent up to now is 19.3 secs Computing kpt #: 113 total cpu time spent up to now is 19.5 secs Computing kpt #: 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up to now is 21.9 secs Computing kpt #: 130 total cpu time spent up to now is 22.1 secs Computing kpt #: 131 total cpu time spent up to now is 22.3 secs Computing kpt #: 132 total cpu time spent up to now is 22.5 secs Computing kpt #: 133 total cpu time spent up to now is 22.7 secs Computing kpt #: 134 total cpu time spent up to now is 22.8 secs Computing kpt #: 135 total cpu time spent up to now is 23.0 secs Computing kpt #: 136 total cpu time spent up to now is 23.2 secs Computing kpt #: 137 total cpu time spent up to now is 23.3 secs Computing kpt #: 138 total cpu time spent up to now is 23.5 secs Computing kpt #: 139 total cpu time spent up to now is 23.6 secs Computing kpt #: 140 total cpu time spent up to now is 23.8 secs Computing kpt #: 141 total cpu time spent up to now is 24.0 secs Computing kpt #: 142 total cpu time spent up to now is 24.1 secs Computing kpt #: 143 total cpu time spent up to now is 24.3 secs Computing kpt #: 144 total cpu time spent up to now is 24.4 secs Computing kpt #: 145 total cpu time spent up to now is 24.6 secs Computing kpt #: 146 total cpu time spent up to now is 24.7 secs Computing kpt #: 147 total cpu time spent up to now is 24.9 secs Computing kpt #: 148 total cpu time spent up to now is 25.0 secs Computing kpt #: 149 total cpu time spent up to now is 25.2 secs Computing kpt #: 150 total cpu time spent up to now is 25.3 secs Computing kpt #: 151 total cpu time spent up to now is 25.5 secs Computing kpt #: 152 total cpu time spent up to now is 25.6 secs Computing kpt #: 153 total cpu time spent up to now is 25.8 secs Computing kpt #: 154 total cpu time spent up to now is 25.9 secs Computing kpt #: 155 total cpu time spent up to now is 26.1 secs Computing kpt #: 156 total cpu time spent up to now is 26.2 secs Computing kpt #: 157 total cpu time spent up to now is 26.4 secs Computing kpt #: 158 total cpu time spent up to now is 26.6 secs Computing kpt #: 159 total cpu time spent up to now is 26.7 secs Computing kpt #: 160 total cpu time spent up to now is 26.9 secs Computing kpt #: 161 total cpu time spent up to now is 27.0 secs Computing kpt #: 162 total cpu time spent up to now is 27.2 secs Computing kpt #: 163 total cpu time spent up to now is 27.3 secs Computing kpt #: 164 total cpu time spent up to now is 27.5 secs Computing kpt #: 165 total cpu time spent up to now is 27.6 secs Computing kpt #: 166 total cpu time spent up to now is 27.8 secs Computing kpt #: 167 total cpu time spent up to now is 27.9 secs Computing kpt #: 168 total cpu time spent up to now is 28.1 secs Computing kpt #: 169 total cpu time spent up to now is 28.2 secs Computing kpt #: 170 total cpu time spent up to now is 28.4 secs Computing kpt #: 171 total cpu time spent up to now is 28.5 secs Computing kpt #: 172 total cpu time spent up to now is 28.7 secs Computing kpt #: 173 total cpu time spent up to now is 28.8 secs Computing kpt #: 174 total cpu time spent up to now is 28.9 secs Computing kpt #: 175 total cpu time spent up to now is 29.1 secs Computing kpt #: 176 total cpu time spent up to now is 29.2 secs Computing kpt #: 177 total cpu time spent up to now is 29.4 secs Computing kpt #: 178 total cpu time spent up to now is 29.5 secs Computing kpt #: 179 total cpu time spent up to now is 29.7 secs Computing kpt #: 180 total cpu time spent up to now is 29.8 secs Computing kpt #: 181 total cpu time spent up to now is 29.9 secs Computing kpt #: 182 total cpu time spent up to now is 30.1 secs Computing kpt #: 183 total cpu time spent up to now is 30.2 secs Computing kpt #: 184 total cpu time spent up to now is 30.4 secs Computing kpt #: 185 total cpu time spent up to now is 30.5 secs Computing kpt #: 186 total cpu time spent up to now is 30.6 secs Computing kpt #: 187 total cpu time spent up to now is 30.8 secs Computing kpt #: 188 total cpu time spent up to now is 30.9 secs Computing kpt #: 189 total cpu time spent up to now is 31.0 secs Computing kpt #: 190 total cpu time spent up to now is 31.2 secs Computing kpt #: 191 total cpu time spent up to now is 31.3 secs Computing kpt #: 192 total cpu time spent up to now is 31.4 secs Computing kpt #: 193 total cpu time spent up to now is 31.6 secs Computing kpt #: 194 total cpu time spent up to now is 31.7 secs Computing kpt #: 195 total cpu time spent up to now is 31.9 secs Computing kpt #: 196 total cpu time spent up to now is 32.0 secs Computing kpt #: 197 total cpu time spent up to now is 32.1 secs Computing kpt #: 198 total cpu time spent up to now is 32.3 secs Computing kpt #: 199 total cpu time spent up to now is 32.4 secs Computing kpt #: 200 total cpu time spent up to now is 32.5 secs Computing kpt #: 201 total cpu time spent up to now is 32.7 secs Computing kpt #: 202 total cpu time spent up to now is 32.8 secs Computing kpt #: 203 total cpu time spent up to now is 32.9 secs Computing kpt #: 204 total cpu time spent up to now is 33.1 secs Computing kpt #: 205 total cpu time spent up to now is 33.2 secs Computing kpt #: 206 total cpu time spent up to now is 33.4 secs Computing kpt #: 207 total cpu time spent up to now is 33.5 secs Computing kpt #: 208 total cpu time spent up to now is 33.6 secs Computing kpt #: 209 total cpu time spent up to now is 33.8 secs Computing kpt #: 210 total cpu time spent up to now is 33.9 secs Computing kpt #: 211 total cpu time spent up to now is 34.1 secs Computing kpt #: 212 total cpu time spent up to now is 34.2 secs Computing kpt #: 213 total cpu time spent up to now is 34.3 secs Computing kpt #: 214 total cpu time spent up to now is 34.5 secs Computing kpt #: 215 total cpu time spent up to now is 34.6 secs Computing kpt #: 216 total cpu time spent up to now is 34.7 secs Computing kpt #: 217 total cpu time spent up to now is 34.9 secs Computing kpt #: 218 total cpu time spent up to now is 35.0 secs Computing kpt #: 219 total cpu time spent up to now is 35.3 secs Computing kpt #: 220 total cpu time spent up to now is 35.4 secs Computing kpt #: 221 total cpu time spent up to now is 35.6 secs Computing kpt #: 222 total cpu time spent up to now is 35.7 secs Computing kpt #: 223 total cpu time spent up to now is 35.8 secs Computing kpt #: 224 total cpu time spent up to now is 36.0 secs Computing kpt #: 225 total cpu time spent up to now is 36.1 secs Computing kpt #: 226 total cpu time spent up to now is 36.3 secs Computing kpt #: 227 total cpu time spent up to now is 36.4 secs Computing kpt #: 228 total cpu time spent up to now is 36.5 secs Computing kpt #: 229 total cpu time spent up to now is 36.7 secs Computing kpt #: 230 total cpu time spent up to now is 36.8 secs Computing kpt #: 231 total cpu time spent up to now is 36.9 secs Computing kpt #: 232 total cpu time spent up to now is 37.1 secs Computing kpt #: 233 total cpu time spent up to now is 37.2 secs Computing kpt #: 234 total cpu time spent up to now is 37.3 secs Computing kpt #: 235 total cpu time spent up to now is 37.5 secs Computing kpt #: 236 total cpu time spent up to now is 37.6 secs Computing kpt #: 237 total cpu time spent up to now is 37.7 secs Computing kpt #: 238 total cpu time spent up to now is 37.9 secs Computing kpt #: 239 total cpu time spent up to now is 38.0 secs Computing kpt #: 240 total cpu time spent up to now is 38.1 secs Computing kpt #: 241 total cpu time spent up to now is 38.3 secs Computing kpt #: 242 total cpu time spent up to now is 38.4 secs Computing kpt #: 243 total cpu time spent up to now is 38.5 secs Computing kpt #: 244 total cpu time spent up to now is 38.7 secs Computing kpt #: 245 total cpu time spent up to now is 38.8 secs Computing kpt #: 246 total cpu time spent up to now is 38.9 secs Computing kpt #: 247 total cpu time spent up to now is 39.1 secs Computing kpt #: 248 total cpu time spent up to now is 39.2 secs Computing kpt #: 249 total cpu time spent up to now is 39.3 secs Computing kpt #: 250 total cpu time spent up to now is 39.5 secs Computing kpt #: 251 total cpu time spent up to now is 39.6 secs Computing kpt #: 252 total cpu time spent up to now is 39.7 secs Computing kpt #: 253 total cpu time spent up to now is 39.9 secs Computing kpt #: 254 total cpu time spent up to now is 40.0 secs Computing kpt #: 255 total cpu time spent up to now is 40.1 secs Computing kpt #: 256 total cpu time spent up to now is 40.3 secs Computing kpt #: 257 total cpu time spent up to now is 40.4 secs Computing kpt #: 258 total cpu time spent up to now is 40.6 secs Computing kpt #: 259 total cpu time spent up to now is 40.7 secs Computing kpt #: 260 total cpu time spent up to now is 40.8 secs Computing kpt #: 261 total cpu time spent up to now is 41.0 secs Computing kpt #: 262 total cpu time spent up to now is 41.1 secs Computing kpt #: 263 total cpu time spent up to now is 41.3 secs Computing kpt #: 264 total cpu time spent up to now is 41.4 secs Computing kpt #: 265 total cpu time spent up to now is 41.5 secs Computing kpt #: 266 total cpu time spent up to now is 41.7 secs Computing kpt #: 267 total cpu time spent up to now is 41.8 secs Computing kpt #: 268 total cpu time spent up to now is 42.0 secs Computing kpt #: 269 total cpu time spent up to now is 42.1 secs Computing kpt #: 270 total cpu time spent up to now is 42.2 secs Computing kpt #: 271 total cpu time spent up to now is 42.4 secs Computing kpt #: 272 total cpu time spent up to now is 42.5 secs Computing kpt #: 273 total cpu time spent up to now is 42.7 secs Computing kpt #: 274 total cpu time spent up to now is 42.8 secs Computing kpt #: 275 total cpu time spent up to now is 42.9 secs Computing kpt #: 276 total cpu time spent up to now is 43.1 secs Computing kpt #: 277 total cpu time spent up to now is 43.2 secs Computing kpt #: 278 total cpu time spent up to now is 43.3 secs Computing kpt #: 279 total cpu time spent up to now is 43.5 secs Computing kpt #: 280 total cpu time spent up to now is 43.6 secs Computing kpt #: 281 total cpu time spent up to now is 43.7 secs Computing kpt #: 282 total cpu time spent up to now is 43.9 secs Computing kpt #: 283 total cpu time spent up to now is 44.0 secs Computing kpt #: 284 total cpu time spent up to now is 44.1 secs Computing kpt #: 285 total cpu time spent up to now is 44.3 secs Computing kpt #: 286 total cpu time spent up to now is 44.4 secs Computing kpt #: 287 total cpu time spent up to now is 44.5 secs Computing kpt #: 288 total cpu time spent up to now is 44.7 secs Computing kpt #: 289 total cpu time spent up to now is 44.8 secs Computing kpt #: 290 total cpu time spent up to now is 45.0 secs Computing kpt #: 291 total cpu time spent up to now is 45.1 secs Computing kpt #: 292 total cpu time spent up to now is 45.2 secs Computing kpt #: 293 total cpu time spent up to now is 45.4 secs Computing kpt #: 294 total cpu time spent up to now is 45.5 secs Computing kpt #: 295 total cpu time spent up to now is 45.7 secs Computing kpt #: 296 total cpu time spent up to now is 45.8 secs Computing kpt #: 297 total cpu time spent up to now is 45.9 secs Computing kpt #: 298 total cpu time spent up to now is 46.1 secs Computing kpt #: 299 total cpu time spent up to now is 46.2 secs Computing kpt #: 300 total cpu time spent up to now is 46.4 secs Computing kpt #: 301 total cpu time spent up to now is 46.5 secs Computing kpt #: 302 total cpu time spent up to now is 46.6 secs Computing kpt #: 303 total cpu time spent up to now is 46.8 secs Computing kpt #: 304 total cpu time spent up to now is 46.9 secs Computing kpt #: 305 total cpu time spent up to now is 47.0 secs Computing kpt #: 306 total cpu time spent up to now is 47.2 secs Computing kpt #: 307 total cpu time spent up to now is 47.3 secs Computing kpt #: 308 total cpu time spent up to now is 47.5 secs Computing kpt #: 309 total cpu time spent up to now is 47.6 secs Computing kpt #: 310 total cpu time spent up to now is 47.7 secs Computing kpt #: 311 total cpu time spent up to now is 47.9 secs Computing kpt #: 312 total cpu time spent up to now is 48.0 secs Computing kpt #: 313 total cpu time spent up to now is 48.2 secs Computing kpt #: 314 total cpu time spent up to now is 48.3 secs Computing kpt #: 315 total cpu time spent up to now is 48.4 secs Computing kpt #: 316 total cpu time spent up to now is 48.6 secs Computing kpt #: 317 total cpu time spent up to now is 48.7 secs Computing kpt #: 318 total cpu time spent up to now is 48.9 secs Computing kpt #: 319 total cpu time spent up to now is 49.0 secs Computing kpt #: 320 total cpu time spent up to now is 49.2 secs Computing kpt #: 321 total cpu time spent up to now is 49.4 secs Computing kpt #: 322 total cpu time spent up to now is 49.6 secs Computing kpt #: 323 total cpu time spent up to now is 49.8 secs Computing kpt #: 324 total cpu time spent up to now is 50.0 secs Computing kpt #: 325 total cpu time spent up to now is 50.2 secs Computing kpt #: 326 total cpu time spent up to now is 50.4 secs Computing kpt #: 327 total cpu time spent up to now is 50.5 secs Computing kpt #: 328 total cpu time spent up to now is 50.8 secs ethr = 6.25E-08, avg # of iterations = 14.5 total cpu time spent up to now is 50.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2828 -9.2828 0.9697 0.9697 2.0496 2.0496 2.0496 2.0496 5.3535 5.3535 9.6560 9.6560 9.6560 9.6560 9.6879 9.6879 k = 0.0102-0.0059 0.0083 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2824 -9.2824 0.9682 0.9682 2.0463 2.0463 2.0486 2.0486 5.3591 5.3591 9.6520 9.6520 9.6584 9.6584 9.6880 9.6880 k = 0.0204-0.0118 0.0167 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2812 -9.2812 0.9637 0.9637 2.0365 2.0365 2.0456 2.0456 5.3759 5.3759 9.6364 9.6364 9.6656 9.6656 9.6921 9.6921 k = 0.0306-0.0177 0.0250 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2793 -9.2793 0.9562 0.9562 2.0204 2.0204 2.0406 2.0406 5.4036 5.4036 9.6070 9.6070 9.6774 9.6774 9.7032 9.7032 k = 0.0408-0.0236 0.0333 ( 4280 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2765 -9.2765 0.9457 0.9457 1.9985 1.9985 2.0337 2.0337 5.4417 5.4417 9.5658 9.5658 9.6940 9.6940 9.7206 9.7206 k = 0.0510-0.0295 0.0417 ( 4272 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6651 -20.6651 -20.6651 -20.6651 -9.2730 -9.2730 0.9322 0.9322 1.9713 1.9713 2.0250 2.0250 5.4895 5.4895 9.5148 9.5148 9.7152 9.7152 9.7435 9.7435 k = 0.0612-0.0353 0.0500 ( 4264 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6651 -20.6651 -20.6651 -20.6651 -9.2687 -9.2687 0.9158 0.9158 1.9396 1.9396 2.0144 2.0144 5.5464 5.5464 9.4559 9.4559 9.7409 9.7409 9.7716 9.7716 k = 0.0714-0.0412 0.0583 ( 4248 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2636 -9.2636 0.8965 0.8965 1.9040 1.9040 2.0020 2.0020 5.6115 5.6115 9.3905 9.3905 9.7712 9.7712 9.8048 9.8048 k = 0.0816-0.0471 0.0667 ( 4232 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2579 -9.2579 0.8744 0.8744 1.8651 1.8651 1.9880 1.9880 5.6841 5.6841 9.3201 9.3201 9.8058 9.8058 9.8428 9.8428 k = 0.0918-0.0530 0.0750 ( 4240 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2514 -9.2514 0.8495 0.8495 1.8238 1.8238 1.9724 1.9724 5.7631 5.7631 9.2458 9.2458 9.8446 9.8446 9.8856 9.8856 k = 0.1020-0.0589 0.0833 ( 4252 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6654 -20.6654 -20.6652 -20.6652 -9.2443 -9.2443 0.8219 0.8219 1.7807 1.7807 1.9553 1.9553 5.8477 5.8477 9.1688 9.1688 9.8876 9.8876 9.9328 9.9328 k = 0.1122-0.0648 0.0916 ( 4240 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6654 -20.6654 -20.6651 -20.6651 -9.2365 -9.2365 0.7917 0.7917 1.7363 1.7363 1.9369 1.9369 5.9370 5.9370 9.0899 9.0899 9.9344 9.9344 9.9845 9.9845 k = 0.1224-0.0707 0.1000 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8439 -20.8439 -20.6654 -20.6654 -20.6652 -20.6652 -9.2281 -9.2281 0.7590 0.7590 1.6913 1.6913 1.9172 1.9172 6.0300 6.0300 9.0099 9.0099 9.9848 9.9848 10.0404 10.0404 k = 0.1327-0.0766 0.1083 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8440 -20.8440 -20.6655 -20.6655 -20.6652 -20.6652 -9.2192 -9.2192 0.7241 0.7241 1.6460 1.6460 1.8963 1.8963 6.1258 6.1258 8.9293 8.9293 10.0370 10.0370 10.1004 10.1004 k = 0.1429-0.0825 0.1166 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8440 -20.8440 -20.6656 -20.6656 -20.6652 -20.6652 -9.2096 -9.2096 0.6871 0.6871 1.6009 1.6009 1.8745 1.8745 6.2232 6.2232 8.8487 8.8487 10.0444 10.0444 10.1134 10.1134 k = 0.1531-0.0884 0.1250 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8441 -20.8441 -20.6657 -20.6657 -20.6653 -20.6653 -9.1996 -9.1996 0.6482 0.6482 1.5563 1.5563 1.8518 1.8518 6.3212 6.3212 8.7684 8.7684 9.9327 9.9327 10.1658 10.1658 k = 0.1633-0.0943 0.1333 ( 4244 PWs) bands (ev): -48.8061 -48.8061 -20.8442 -20.8442 -20.6659 -20.6659 -20.6653 -20.6653 -9.1892 -9.1892 0.6077 0.6077 1.5124 1.5124 1.8282 1.8282 6.4187 6.4187 8.6889 8.6889 9.8187 9.8187 10.2298 10.2298 k = 0.1735-0.1002 0.1416 ( 4244 PWs) bands (ev): -48.8061 -48.8061 -20.8443 -20.8443 -20.6660 -20.6660 -20.6654 -20.6654 -9.1783 -9.1783 0.5657 0.5657 1.4696 1.4696 1.8041 1.8041 6.5142 6.5142 8.6104 8.6104 9.7111 9.7111 10.2979 10.2979 k = 0.1837-0.1060 0.1500 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8444 -20.8444 -20.6661 -20.6661 -20.6655 -20.6655 -9.1670 -9.1670 0.5226 0.5226 1.4278 1.4278 1.7794 1.7794 6.6061 6.6061 8.5332 8.5332 9.6121 9.6121 10.3693 10.3693 k = 0.1939-0.1119 0.1583 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8444 -20.8444 -20.6662 -20.6662 -20.6655 -20.6655 -9.1554 -9.1554 0.4786 0.4786 1.3871 1.3871 1.7543 1.7543 6.6930 6.6930 8.4574 8.4574 9.5234 9.5234 10.4437 10.4437 k = 0.2041-0.1178 0.1666 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6662 -20.6662 -20.6655 -20.6655 -9.1435 -9.1435 0.4341 0.4341 1.3478 1.3478 1.7290 1.7290 6.7727 6.7727 8.3833 8.3833 9.4470 9.4470 10.5210 10.5210 k = 0.2143-0.1237 0.1750 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6663 -20.6663 -20.6656 -20.6656 -9.1313 -9.1313 0.3892 0.3892 1.3097 1.3097 1.7034 1.7034 6.8434 6.8434 8.3110 8.3110 9.3848 9.3848 10.6008 10.6008 k = 0.2245-0.1296 0.1833 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8446 -20.8446 -20.6664 -20.6664 -20.6656 -20.6656 -9.1190 -9.1190 0.3442 0.3442 1.2730 1.2730 1.6778 1.6778 6.9030 6.9030 8.2406 8.2406 9.3390 9.3390 10.6832 10.6832 k = 0.2347-0.1355 0.1916 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8446 -20.8446 -20.6665 -20.6665 -20.6657 -20.6657 -9.1065 -9.1065 0.2995 0.2995 1.2375 1.2375 1.6523 1.6523 6.9497 6.9497 8.1723 8.1723 9.3111 9.3111 10.7679 10.7679 k = 0.2449-0.1414 0.2000 ( 4208 PWs) bands (ev): -48.8061 -48.8061 -20.8446 -20.8446 -20.6665 -20.6665 -20.6656 -20.6656 -9.0940 -9.0940 0.2552 0.2552 1.2034 1.2034 1.6269 1.6269 6.9822 6.9822 8.1061 8.1061 9.3027 9.3027 10.8548 10.8548 k = 0.2551-0.1473 0.2083 ( 4208 PWs) bands (ev): -48.8061 -48.8061 -20.8447 -20.8447 -20.6666 -20.6666 -20.6657 -20.6657 -9.0814 -9.0814 0.2115 0.2115 1.1706 1.1706 1.6018 1.6018 6.9997 6.9997 8.0421 8.0421 9.3142 9.3142 10.9437 10.9437 k = 0.2653-0.1532 0.2166 ( 4224 PWs) bands (ev): -48.8061 -48.8061 -20.8449 -20.8449 -20.6668 -20.6668 -20.6658 -20.6658 -9.0689 -9.0689 0.1686 0.1686 1.1391 1.1391 1.5770 1.5770 7.0026 7.0026 7.9803 7.9803 9.3454 9.3454 11.0346 11.0346 k = 0.2755-0.1591 0.2250 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8450 -20.8450 -20.6669 -20.6669 -20.6659 -20.6659 -9.0564 -9.0564 0.1268 0.1268 1.1089 1.1089 1.5526 1.5526 6.9918 6.9918 7.9209 7.9209 9.3952 9.3952 11.1273 11.1273 k = 0.2857-0.1650 0.2333 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8450 -20.8450 -20.6670 -20.6670 -20.6660 -20.6660 -9.0440 -9.0440 0.0861 0.0861 1.0799 1.0799 1.5288 1.5288 6.9691 6.9691 7.8639 7.8639 9.4620 9.4620 11.2216 11.2216 k = 0.2959-0.1708 0.2416 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8451 -20.8451 -20.6671 -20.6671 -20.6660 -20.6660 -9.0318 -9.0318 0.0468 0.0468 1.0523 1.0523 1.5055 1.5055 6.9363 6.9363 7.8094 7.8094 9.5434 9.5434 11.3175 11.3175 k = 0.3061-0.1767 0.2499 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6672 -20.6672 -20.6660 -20.6660 -9.0198 -9.0198 0.0089 0.0089 1.0259 1.0259 1.4830 1.4830 6.8957 6.8957 7.7573 7.7573 9.6374 9.6374 11.4147 11.4147 k = 0.3163-0.1826 0.2583 ( 4216 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6672 -20.6672 -20.6661 -20.6661 -9.0081 -9.0081 -0.0274 -0.0274 1.0009 1.0009 1.4612 1.4612 6.8492 6.8492 7.7077 7.7077 9.7417 9.7417 11.5131 11.5131 k = 0.3265-0.1885 0.2666 ( 4216 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6673 -20.6673 -20.6661 -20.6661 -8.9968 -8.9968 -0.0620 -0.0620 0.9771 0.9771 1.4402 1.4402 6.7987 6.7987 7.6607 7.6607 9.8543 9.8543 11.6126 11.6126 k = 0.3367-0.1944 0.2749 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8454 -20.8454 -20.6674 -20.6674 -20.6662 -20.6662 -8.9858 -8.9858 -0.0950 -0.0950 0.9546 0.9546 1.4201 1.4201 6.7458 6.7458 7.6163 7.6163 9.9734 9.9734 11.7129 11.7129 k = 0.3469-0.2003 0.2833 ( 4220 PWs) bands (ev): -48.8061 -48.8061 -20.8454 -20.8454 -20.6675 -20.6675 -20.6662 -20.6662 -8.9752 -8.9752 -0.1261 -0.1261 0.9334 0.9334 1.4009 1.4009 6.6917 6.6917 7.5744 7.5744 10.0974 10.0974 11.8139 11.8139 k = 0.3571-0.2062 0.2916 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6676 -20.6676 -20.6663 -20.6663 -8.9650 -8.9650 -0.1554 -0.1554 0.9135 0.9135 1.3827 1.3827 6.6377 6.6377 7.5352 7.5352 10.2246 10.2246 11.9152 11.9152 k = 0.3673-0.2121 0.2999 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6678 -20.6678 -20.6663 -20.6663 -8.9554 -8.9554 -0.1827 -0.1827 0.8950 0.8950 1.3656 1.3656 6.5846 6.5846 7.4986 7.4986 10.3539 10.3539 12.0166 12.0166 k = 0.3776-0.2180 0.3083 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6678 -20.6678 -20.6663 -20.6663 -8.9463 -8.9463 -0.2081 -0.2081 0.8778 0.8778 1.3496 1.3496 6.5333 6.5333 7.4646 7.4646 10.4838 10.4838 12.1177 12.1177 k = 0.3878-0.2239 0.3166 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6679 -20.6679 -20.6664 -20.6664 -8.9378 -8.9378 -0.2316 -0.2316 0.8619 0.8619 1.3347 1.3347 6.4843 6.4843 7.4334 7.4334 10.6130 10.6130 12.2181 12.2181 k = 0.3980-0.2298 0.3249 ( 4224 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6679 -20.6679 -20.6664 -20.6664 -8.9300 -8.9300 -0.2530 -0.2530 0.8473 0.8473 1.3210 1.3210 6.4381 6.4381 7.4048 7.4048 10.7402 10.7402 12.3171 12.3171 k = 0.4082-0.2357 0.3333 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6680 -20.6680 -20.6664 -20.6664 -8.9227 -8.9227 -0.2724 -0.2724 0.8341 0.8341 1.3084 1.3084 6.3952 6.3952 7.3789 7.3789 10.8639 10.8639 12.4141 12.4141 k = 0.4184-0.2415 0.3416 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6681 -20.6681 -20.6665 -20.6665 -8.9162 -8.9162 -0.2898 -0.2898 0.8223 0.8223 1.2971 1.2971 6.3561 6.3561 7.3557 7.3557 10.9826 10.9826 12.5081 12.5081 k = 0.4286-0.2474 0.3499 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6665 -20.6665 -8.9103 -8.9103 -0.3052 -0.3052 0.8118 0.8118 1.2871 1.2871 6.3209 6.3209 7.3352 7.3352 11.0945 11.0945 12.5981 12.5981 k = 0.4388-0.2533 0.3583 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6681 -20.6681 -20.6665 -20.6665 -8.9052 -8.9052 -0.3185 -0.3185 0.8027 0.8027 1.2784 1.2784 6.2899 6.2899 7.3174 7.3174 11.1978 11.1978 12.6826 12.6826 k = 0.4490-0.2592 0.3666 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6681 -20.6681 -20.6666 -20.6666 -8.9008 -8.9008 -0.3298 -0.3298 0.7950 0.7950 1.2710 1.2710 6.2634 6.2634 7.3023 7.3023 11.2904 11.2904 12.7600 12.7600 k = 0.4592-0.2651 0.3749 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8972 -8.8972 -0.3390 -0.3390 0.7887 0.7887 1.2649 1.2649 6.2414 6.2414 7.2900 7.2900 11.3703 11.3703 12.8281 12.8281 k = 0.4694-0.2710 0.3833 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8944 -8.8944 -0.3462 -0.3462 0.7838 0.7838 1.2601 1.2601 6.2243 6.2243 7.2804 7.2804 11.4352 11.4352 12.8847 12.8847 k = 0.4796-0.2769 0.3916 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8924 -8.8924 -0.3513 -0.3513 0.7803 0.7803 1.2567 1.2567 6.2119 6.2119 7.2736 7.2736 11.4833 11.4833 12.9275 12.9275 k = 0.4898-0.2828 0.3999 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8912 -8.8912 -0.3544 -0.3544 0.7782 0.7782 1.2546 1.2546 6.2045 6.2045 7.2695 7.2695 11.5129 11.5129 12.9541 12.9541 k = 0.5000-0.2887 0.4082 ( 4200 PWs) bands (ev): -48.8060 -48.8060 -20.8458 -20.8458 -20.6681 -20.6681 -20.6665 -20.6665 -8.8908 -8.8908 -0.3554 -0.3554 0.7775 0.7775 1.2540 1.2540 6.2020 6.2020 7.2681 7.2681 11.5228 11.5228 12.9632 12.9632 k = 0.5000-0.2887 0.4082 ( 4200 PWs) bands (ev): -48.8060 -48.8060 -20.8458 -20.8458 -20.6681 -20.6681 -20.6665 -20.6665 -8.8908 -8.8908 -0.3554 -0.3554 0.7775 0.7775 1.2540 1.2540 6.2020 6.2020 7.2681 7.2681 11.5228 11.5228 12.9632 12.9632 k = 0.5000-0.2771 0.4164 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8907 -8.8907 -0.3548 -0.3548 0.7767 0.7767 1.2527 1.2527 6.2057 6.2057 7.2719 7.2719 11.5173 11.5173 12.9323 12.9323 k = 0.5000-0.2656 0.4246 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8906 -8.8906 -0.3529 -0.3529 0.7742 0.7742 1.2488 1.2488 6.2166 6.2166 7.2831 7.2831 11.5005 11.5005 12.8349 12.8349 k = 0.5000-0.2540 0.4327 ( 4224 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8905 -8.8905 -0.3497 -0.3497 0.7701 0.7701 1.2423 1.2423 6.2348 6.2348 7.3018 7.3018 11.4729 11.4729 12.6923 12.6923 k = 0.5000-0.2425 0.4409 ( 4224 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8902 -8.8902 -0.3453 -0.3453 0.7644 0.7644 1.2335 1.2335 6.2601 6.2601 7.3278 7.3278 11.4344 11.4344 12.5304 12.5304 k = 0.5000-0.2309 0.4491 ( 4226 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8900 -8.8900 -0.3398 -0.3398 0.7573 0.7573 1.2223 1.2223 6.2924 6.2924 7.3610 7.3610 11.3856 11.3856 12.3599 12.3599 k = 0.5000-0.2194 0.4572 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8896 -8.8896 -0.3330 -0.3330 0.7488 0.7488 1.2091 1.2091 6.3313 6.3313 7.4014 7.4014 11.3267 11.3267 12.1855 12.1855 k = 0.5000-0.2078 0.4654 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8892 -8.8892 -0.3252 -0.3252 0.7390 0.7390 1.1939 1.1939 6.3768 6.3768 7.4486 7.4486 11.2583 11.2583 12.0093 12.0093 k = 0.5000-0.1963 0.4736 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6667 -20.6667 -8.8888 -8.8888 -0.3163 -0.3163 0.7282 0.7282 1.1771 1.1771 6.4284 6.4284 7.5026 7.5026 11.1810 11.1810 11.8328 11.8328 k = 0.5000-0.1848 0.4817 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8883 -8.8883 -0.3064 -0.3064 0.7163 0.7163 1.1589 1.1589 6.4857 6.4857 7.5631 7.5631 11.0952 11.0952 11.6571 11.6571 k = 0.5000-0.1732 0.4899 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8879 -8.8879 -0.2957 -0.2957 0.7037 0.7037 1.1396 1.1396 6.5485 6.5485 7.6299 7.6299 11.0017 11.0017 11.4831 11.4831 k = 0.5000-0.1617 0.4981 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8873 -8.8873 -0.2842 -0.2842 0.6903 0.6903 1.1195 1.1195 6.6163 6.6163 7.7028 7.7028 10.9012 10.9012 11.3114 11.3114 k = 0.5000-0.1501 0.5062 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8868 -8.8868 -0.2720 -0.2720 0.6765 0.6765 1.0988 1.0988 6.6884 6.6884 7.7814 7.7814 10.7944 10.7944 11.1427 11.1427 k = 0.5000-0.1386 0.5144 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6681 -20.6681 -20.6669 -20.6669 -8.8863 -8.8863 -0.2594 -0.2594 0.6624 0.6624 1.0781 1.0781 6.7644 6.7644 7.8655 7.8655 10.6821 10.6821 10.9777 10.9777 k = 0.5000-0.1270 0.5226 ( 4252 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6681 -20.6681 -20.6670 -20.6670 -8.8858 -8.8858 -0.2464 -0.2464 0.6481 0.6481 1.0574 1.0574 6.8435 6.8435 7.9549 7.9549 10.5651 10.5651 10.8168 10.8168 k = 0.5000-0.1155 0.5307 ( 4256 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6681 -20.6681 -20.6670 -20.6670 -8.8853 -8.8853 -0.2332 -0.2332 0.6339 0.6339 1.0373 1.0373 6.9249 6.9249 8.0492 8.0492 10.4446 10.4446 10.6606 10.6606 k = 0.5000-0.1039 0.5389 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6680 -20.6680 -20.6670 -20.6670 -8.8848 -8.8848 -0.2201 -0.2201 0.6200 0.6200 1.0179 1.0179 7.0077 7.0077 8.1481 8.1481 10.3218 10.3218 10.5092 10.5092 k = 0.5000-0.0924 0.5471 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6680 -20.6680 -20.6670 -20.6670 -8.8843 -8.8843 -0.2073 -0.2073 0.6065 0.6065 0.9997 0.9997 7.0907 7.0907 8.2514 8.2514 10.1983 10.1983 10.3631 10.3631 k = 0.5000-0.0808 0.5552 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6679 -20.6679 -20.6670 -20.6670 -8.8839 -8.8839 -0.1950 -0.1950 0.5937 0.5937 0.9829 0.9829 7.1724 7.1724 8.3587 8.3587 10.0756 10.0756 10.2227 10.2227 k = 0.5000-0.0693 0.5634 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6670 -20.6670 -8.8835 -8.8835 -0.1835 -0.1835 0.5819 0.5819 0.9677 0.9677 7.2512 7.2512 8.4697 8.4697 9.9548 9.9548 10.0891 10.0891 k = 0.5000-0.0577 0.5715 ( 4226 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6670 -20.6670 -8.8832 -8.8832 -0.1731 -0.1731 0.5713 0.5713 0.9544 0.9544 7.3250 7.3250 8.5839 8.5839 9.8357 9.8357 9.9652 9.9652 k = 0.5000-0.0462 0.5797 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6671 -20.6671 -8.8829 -8.8829 -0.1641 -0.1641 0.5621 0.5621 0.9433 0.9433 7.3912 7.3912 8.7009 8.7009 9.7165 9.7165 9.8559 9.8559 k = 0.5000-0.0346 0.5879 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8826 -8.8826 -0.1567 -0.1567 0.5547 0.5547 0.9345 0.9345 7.4473 7.4473 8.8199 8.8199 9.5953 9.5953 9.7668 9.7668 k = 0.5000-0.0231 0.5960 ( 4226 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8825 -8.8825 -0.1513 -0.1513 0.5492 0.5492 0.9280 0.9280 7.4901 7.4901 8.9394 8.9394 9.4732 9.4732 9.7013 9.7013 k = 0.5000-0.0115 0.6042 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6672 -20.6672 -8.8824 -8.8824 -0.1479 -0.1479 0.5458 0.5458 0.9242 0.9242 7.5171 7.5171 9.0540 9.0540 9.3565 9.3565 9.6613 9.6613 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6672 -20.6672 -8.8824 -8.8824 -0.1468 -0.1468 0.5447 0.5447 0.9229 0.9229 7.5264 7.5264 9.1235 9.1235 9.2861 9.2861 9.6478 9.6478 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6672 -20.6672 -8.8824 -8.8824 -0.1468 -0.1468 0.5447 0.5447 0.9229 0.9229 7.5264 7.5264 9.1235 9.1235 9.2861 9.2861 9.6478 9.6478 k = 0.4931 0.0120 0.6124 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6671 -20.6671 -8.8824 -8.8824 -0.1475 -0.1475 0.5446 0.5446 0.9251 0.9251 7.5224 7.5224 9.0805 9.0805 9.3243 9.3243 9.6610 9.6610 k = 0.4861 0.0241 0.6124 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8827 -8.8827 -0.1495 -0.1495 0.5438 0.5438 0.9318 0.9318 7.5102 7.5102 8.9979 8.9979 9.3992 9.3992 9.6943 9.6943 k = 0.4792 0.0361 0.6124 ( 4233 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8831 -8.8831 -0.1526 -0.1526 0.5422 0.5422 0.9429 0.9429 7.4895 7.4895 8.9104 8.9104 9.4826 9.4826 9.7420 9.7420 k = 0.4722 0.0481 0.6124 ( 4233 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8837 -8.8837 -0.1567 -0.1567 0.5393 0.5393 0.9583 0.9583 7.4604 7.4604 8.8273 8.8273 9.5681 9.5681 9.8009 9.8009 k = 0.4653 0.0601 0.6124 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6670 -20.6670 -8.8843 -8.8843 -0.1615 -0.1615 0.5354 0.5354 0.9772 0.9772 7.4235 7.4235 8.7519 8.7519 9.6537 9.6537 9.8693 9.8693 k = 0.4583 0.0722 0.6124 ( 4237 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6679 -20.6679 -20.6670 -20.6670 -8.8850 -8.8850 -0.1668 -0.1668 0.5306 0.5306 0.9991 0.9991 7.3799 7.3799 8.6853 8.6853 9.7385 9.7385 9.9458 9.9458 k = 0.4514 0.0842 0.6124 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6670 -20.6670 -8.8857 -8.8857 -0.1724 -0.1724 0.5251 0.5251 1.0231 1.0231 7.3309 7.3309 8.6276 8.6276 9.8218 9.8218 10.0293 10.0293 k = 0.4444 0.0962 0.6124 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6679 -20.6679 -20.6670 -20.6670 -8.8865 -8.8865 -0.1780 -0.1780 0.5192 0.5192 1.0484 1.0484 7.2785 7.2785 8.5785 8.5785 9.9030 9.9030 10.1187 10.1187 k = 0.4375 0.1083 0.6124 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8873 -8.8873 -0.1837 -0.1837 0.5132 0.5132 1.0741 1.0741 7.2245 7.2245 8.5370 8.5370 9.9816 9.9816 10.2128 10.2128 k = 0.4306 0.1203 0.6124 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8880 -8.8880 -0.1891 -0.1891 0.5072 0.5072 1.0995 1.0995 7.1707 7.1707 8.5024 8.5024 10.0566 10.0566 10.3108 10.3108 k = 0.4236 0.1323 0.6124 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8887 -8.8887 -0.1941 -0.1941 0.5015 0.5015 1.1238 1.1238 7.1190 7.1190 8.4737 8.4737 10.1269 10.1269 10.4116 10.4116 k = 0.4167 0.1443 0.6124 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8893 -8.8893 -0.1987 -0.1987 0.4963 0.4963 1.1464 1.1464 7.0710 7.0710 8.4503 8.4503 10.1915 10.1915 10.5143 10.5143 k = 0.4097 0.1564 0.6124 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8899 -8.8899 -0.2027 -0.2027 0.4917 0.4917 1.1666 1.1666 7.0281 7.0281 8.4315 8.4315 10.2490 10.2490 10.6171 10.6171 k = 0.4028 0.1684 0.6124 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8904 -8.8904 -0.2061 -0.2061 0.4878 0.4878 1.1839 1.1839 6.9913 6.9913 8.4167 8.4167 10.2982 10.2982 10.7178 10.7178 k = 0.3958 0.1804 0.6124 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8908 -8.8908 -0.2088 -0.2088 0.4847 0.4847 1.1979 1.1979 6.9618 6.9618 8.4056 8.4056 10.3379 10.3379 10.8123 10.8123 k = 0.3889 0.1925 0.6124 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8911 -8.8911 -0.2108 -0.2108 0.4824 0.4824 1.2081 1.2081 6.9402 6.9402 8.3978 8.3978 10.3671 10.3671 10.8941 10.8941 k = 0.3819 0.2045 0.6124 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8912 -8.8912 -0.2119 -0.2119 0.4810 0.4810 1.2144 1.2144 6.9271 6.9271 8.3933 8.3933 10.3850 10.3850 10.9523 10.9523 k = 0.3750 0.2165 0.6124 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.3750 0.2165 0.6124 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.3678 0.2123 0.6006 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8927 -8.8927 -0.2046 -0.2046 0.4626 0.4626 1.2285 1.2285 6.9826 6.9826 8.4894 8.4894 10.3018 10.3018 10.8757 10.8757 k = 0.3606 0.2082 0.5888 ( 4237 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8944 -8.8944 -0.1986 -0.1986 0.4489 0.4489 1.2419 1.2419 7.0435 7.0435 8.5796 8.5796 10.2136 10.2136 10.7816 10.7816 k = 0.3534 0.2040 0.5770 ( 4237 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8964 -8.8964 -0.1946 -0.1946 0.4400 0.4400 1.2564 1.2564 7.1056 7.1056 8.6596 8.6596 10.1267 10.1267 10.6915 10.6915 k = 0.3462 0.1999 0.5653 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6667 -20.6667 -8.8989 -8.8989 -0.1926 -0.1926 0.4362 0.4362 1.2721 1.2721 7.1689 7.1689 8.7267 8.7267 10.0413 10.0413 10.6056 10.6056 k = 0.3389 0.1957 0.5535 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9018 -8.9018 -0.1925 -0.1925 0.4377 0.4377 1.2887 1.2887 7.2332 7.2332 8.7789 8.7789 9.9576 9.9576 10.5238 10.5238 k = 0.3317 0.1915 0.5417 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9051 -8.9051 -0.1939 -0.1939 0.4443 0.4443 1.3062 1.3062 7.2986 7.2986 8.8147 8.8147 9.8756 9.8756 10.4464 10.4464 k = 0.3245 0.1874 0.5299 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6665 -20.6665 -8.9089 -8.9089 -0.1964 -0.1964 0.4557 0.4557 1.3245 1.3245 7.3650 7.3650 8.8338 8.8338 9.7955 9.7955 10.3733 10.3733 k = 0.3173 0.1832 0.5182 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6665 -20.6665 -8.9132 -8.9132 -0.1994 -0.1994 0.4716 0.4716 1.3434 1.3434 7.4322 7.4322 8.8369 8.8369 9.7174 9.7174 10.3047 10.3047 k = 0.3101 0.1790 0.5064 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6665 -20.6665 -8.9180 -8.9180 -0.2023 -0.2023 0.4914 0.4914 1.3629 1.3629 7.5000 7.5000 8.8255 8.8255 9.6414 9.6414 10.2406 10.2406 k = 0.3029 0.1749 0.4946 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6681 -20.6681 -20.6664 -20.6664 -8.9234 -8.9234 -0.2045 -0.2045 0.5147 0.5147 1.3830 1.3830 7.5679 7.5679 8.8015 8.8015 9.5676 9.5676 10.1811 10.1811 k = 0.2957 0.1707 0.4828 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6681 -20.6681 -20.6663 -20.6663 -8.9292 -8.9292 -0.2056 -0.2056 0.5410 0.5410 1.4034 1.4034 7.6354 7.6354 8.7677 8.7677 9.4963 9.4963 10.1263 10.1263 k = 0.2885 0.1665 0.4711 ( 4233 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6681 -20.6681 -20.6662 -20.6662 -8.9356 -8.9356 -0.2051 -0.2051 0.5698 0.5698 1.4243 1.4243 7.7016 7.7016 8.7266 8.7266 9.4277 9.4277 10.0762 10.0762 k = 0.2812 0.1624 0.4593 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6680 -20.6680 -20.6662 -20.6662 -8.9425 -8.9425 -0.2025 -0.2025 0.6009 0.6009 1.4454 1.4454 7.7650 7.7650 8.6814 8.6814 9.3620 9.3620 10.0309 10.0309 k = 0.2740 0.1582 0.4475 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6680 -20.6680 -20.6661 -20.6661 -8.9500 -8.9500 -0.1977 -0.1977 0.6338 0.6338 1.4668 1.4668 7.8235 7.8235 8.6357 8.6357 9.2995 9.2995 9.9904 9.9904 k = 0.2668 0.1541 0.4357 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6680 -20.6680 -20.6661 -20.6661 -8.9579 -8.9579 -0.1902 -0.1902 0.6683 0.6683 1.4884 1.4884 7.8735 7.8735 8.5942 8.5942 9.2404 9.2404 9.9549 9.9549 k = 0.2596 0.1499 0.4240 ( 4237 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6679 -20.6679 -20.6660 -20.6660 -8.9664 -8.9664 -0.1799 -0.1799 0.7041 0.7041 1.5102 1.5102 7.9100 7.9100 8.5630 8.5630 9.1851 9.1851 9.9244 9.9244 k = 0.2524 0.1457 0.4122 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6679 -20.6679 -20.6660 -20.6660 -8.9753 -8.9753 -0.1667 -0.1667 0.7409 0.7409 1.5320 1.5320 7.9269 7.9269 8.5488 8.5488 9.1336 9.1336 9.8990 9.8990 k = 0.2452 0.1416 0.4004 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8454 -20.8454 -20.6678 -20.6678 -20.6659 -20.6659 -8.9848 -8.9848 -0.1505 -0.1505 0.7786 0.7786 1.5539 1.5539 7.9198 7.9198 8.5565 8.5565 9.0863 9.0863 9.8786 9.8786 k = 0.2380 0.1374 0.3886 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8453 -20.8453 -20.6677 -20.6677 -20.6659 -20.6659 -8.9946 -8.9946 -0.1312 -0.1312 0.8169 0.8169 1.5758 1.5758 7.8889 7.8889 8.5863 8.5863 9.0434 9.0434 9.8633 9.8633 k = 0.2308 0.1332 0.3768 ( 4229 PWs) bands (ev): -48.8061 -48.8061 -20.8453 -20.8453 -20.6676 -20.6676 -20.6658 -20.6658 -9.0049 -9.0049 -0.1087 -0.1087 0.8558 0.8558 1.5976 1.5976 7.8386 7.8386 8.6340 8.6340 9.0052 9.0052 9.8531 9.8531 k = 0.2236 0.1291 0.3651 ( 4225 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6675 -20.6675 -20.6657 -20.6657 -9.0155 -9.0155 -0.0831 -0.0831 0.8950 0.8950 1.6193 1.6193 7.7743 7.7743 8.6938 8.6938 8.9724 8.9724 9.8481 9.8481 k = 0.2163 0.1249 0.3533 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6675 -20.6675 -20.6657 -20.6657 -9.0265 -9.0265 -0.0545 -0.0545 0.9344 0.9344 1.6410 1.6410 7.7004 7.7004 8.7601 8.7601 8.9465 8.9465 9.8482 9.8482 k = 0.2091 0.1207 0.3415 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8451 -20.8451 -20.6674 -20.6674 -20.6657 -20.6657 -9.0378 -9.0378 -0.0229 -0.0229 0.9740 0.9740 1.6624 1.6624 7.6198 7.6198 8.8232 8.8232 8.9341 8.9341 9.8535 9.8535 k = 0.2019 0.1166 0.3297 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8450 -20.8450 -20.6673 -20.6673 -20.6656 -20.6656 -9.0493 -9.0493 0.0116 0.0116 1.0136 1.0136 1.6838 1.6838 7.5345 7.5345 8.8563 8.8563 8.9604 8.9604 9.8640 9.8640 k = 0.1947 0.1124 0.3180 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8449 -20.8449 -20.6672 -20.6672 -20.6655 -20.6655 -9.0611 -9.0611 0.0489 0.0489 1.0532 1.0532 1.7048 1.7048 7.4458 7.4458 8.8558 8.8558 9.0274 9.0274 9.8796 9.8796 k = 0.1875 0.1083 0.3062 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8449 -20.8449 -20.6671 -20.6671 -20.6655 -20.6655 -9.0730 -9.0730 0.0887 0.0887 1.0928 1.0928 1.7257 1.7257 7.3546 7.3546 8.8493 8.8493 9.1065 9.1065 9.9004 9.9004 k = 0.1803 0.1041 0.2944 ( 4227 PWs) bands (ev): -48.8061 -48.8061 -20.8448 -20.8448 -20.6670 -20.6670 -20.6654 -20.6654 -9.0850 -9.0850 0.1308 0.1308 1.1323 1.1323 1.7462 1.7462 7.2615 7.2615 8.8448 8.8448 9.1890 9.1890 9.9263 9.9263 k = 0.1731 0.0999 0.2826 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8447 -20.8447 -20.6669 -20.6669 -20.6654 -20.6654 -9.0971 -9.0971 0.1751 0.1751 1.1717 1.1717 1.7665 1.7665 7.1668 7.1668 8.8441 8.8441 9.2721 9.2721 9.9572 9.9572 k = 0.1659 0.0958 0.2709 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8447 -20.8447 -20.6668 -20.6668 -20.6654 -20.6654 -9.1092 -9.1092 0.2212 0.2212 1.2111 1.2111 1.7864 1.7864 7.0710 7.0710 8.8478 8.8478 9.3545 9.3545 9.9931 9.9931 k = 0.1587 0.0916 0.2591 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8446 -20.8446 -20.6667 -20.6667 -20.6654 -20.6654 -9.1213 -9.1213 0.2689 0.2689 1.2505 1.2505 1.8059 1.8059 6.9742 6.9742 8.8561 8.8561 9.4352 9.4352 10.0340 10.0340 k = 0.1514 0.0874 0.2473 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6665 -20.6665 -20.6653 -20.6653 -9.1332 -9.1332 0.3178 0.3178 1.2900 1.2900 1.8250 1.8250 6.8767 6.8767 8.8691 8.8691 9.5130 9.5130 10.0797 10.0797 k = 0.1442 0.0833 0.2355 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6665 -20.6665 -20.6653 -20.6653 -9.1451 -9.1451 0.3675 0.3675 1.3297 1.3297 1.8436 1.8436 6.7788 6.7788 8.8867 8.8867 9.5870 9.5870 10.1298 10.1298 k = 0.1370 0.0791 0.2238 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8444 -20.8444 -20.6663 -20.6663 -20.6653 -20.6653 -9.1567 -9.1567 0.4175 0.4175 1.3697 1.3697 1.8617 1.8617 6.6805 6.6805 8.9090 8.9090 9.6556 9.6556 10.1674 10.1674 k = 0.1298 0.0749 0.2120 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8443 -20.8443 -20.6663 -20.6663 -20.6653 -20.6653 -9.1681 -9.1681 0.4676 0.4676 1.4103 1.4103 1.8793 1.8793 6.5823 6.5823 8.9358 8.9358 9.7177 9.7177 10.1203 10.1203 k = 0.1226 0.0708 0.2002 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8443 -20.8443 -20.6661 -20.6661 -20.6652 -20.6652 -9.1791 -9.1791 0.5171 0.5171 1.4514 1.4514 1.8962 1.8962 6.4842 6.4842 8.9670 8.9670 9.7715 9.7715 10.0721 10.0721 k = 0.1154 0.0666 0.1884 ( 4255 PWs) bands (ev): -48.8062 -48.8062 -20.8442 -20.8442 -20.6660 -20.6660 -20.6652 -20.6652 -9.1899 -9.1899 0.5656 0.5656 1.4932 1.4932 1.9125 1.9125 6.3867 6.3867 9.0024 9.0024 9.8156 9.8156 10.0266 10.0266 k = 0.1082 0.0625 0.1766 ( 4247 PWs) bands (ev): -48.8062 -48.8062 -20.8441 -20.8441 -20.6659 -20.6659 -20.6652 -20.6652 -9.2002 -9.2002 0.6127 0.6127 1.5359 1.5359 1.9281 1.9281 6.2900 6.2900 9.0418 9.0418 9.8483 9.8483 9.9841 9.9841 k = 0.1010 0.0583 0.1649 ( 4243 PWs) bands (ev): -48.8062 -48.8062 -20.8441 -20.8441 -20.6658 -20.6658 -20.6651 -20.6651 -9.2101 -9.2101 0.6579 0.6579 1.5794 1.5794 1.9429 1.9429 6.1945 6.1945 9.0848 9.0848 9.8683 9.8683 9.9453 9.9453 k = 0.0938 0.0541 0.1531 ( 4235 PWs) bands (ev): -48.8061 -48.8061 -20.8440 -20.8440 -20.6657 -20.6657 -20.6651 -20.6651 -9.2195 -9.2195 0.7008 0.7008 1.6237 1.6237 1.9570 1.9570 6.1008 6.1008 9.1312 9.1312 9.8731 9.8731 9.9125 9.9125 k = 0.0865 0.0500 0.1413 ( 4243 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6656 -20.6656 -20.6651 -20.6651 -9.2284 -9.2284 0.7410 0.7410 1.6687 1.6687 1.9701 1.9701 6.0092 6.0092 9.1804 9.1804 9.8576 9.8576 9.8917 9.8917 k = 0.0793 0.0458 0.1295 ( 4241 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6655 -20.6655 -20.6651 -20.6651 -9.2367 -9.2367 0.7782 0.7782 1.7141 1.7141 1.9824 1.9824 5.9204 5.9204 9.2319 9.2319 9.8305 9.8305 9.8757 9.8757 k = 0.0721 0.0416 0.1178 ( 4245 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6654 -20.6654 -20.6651 -20.6651 -9.2444 -9.2444 0.8122 0.8122 1.7594 1.7594 1.9938 1.9938 5.8350 5.8350 9.2851 9.2851 9.8027 9.8027 9.8559 9.8559 k = 0.0649 0.0375 0.1060 ( 4247 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6653 -20.6653 -20.6651 -20.6651 -9.2515 -9.2515 0.8429 0.8429 1.8042 1.8042 2.0042 2.0042 5.7539 5.7539 9.3392 9.3392 9.7767 9.7767 9.8321 9.8321 k = 0.0577 0.0333 0.0942 ( 4243 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2579 -9.2579 0.8701 0.8701 1.8477 1.8477 2.0136 2.0136 5.6778 5.6778 9.3931 9.3931 9.7531 9.7531 9.8060 9.8060 k = 0.0505 0.0291 0.0824 ( 4255 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2637 -9.2637 0.8940 0.8940 1.8891 1.8891 2.0219 2.0219 5.6075 5.6075 9.4459 9.4459 9.7320 9.7320 9.7795 9.7795 k = 0.0433 0.0250 0.0707 ( 4263 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2687 -9.2687 0.9144 0.9144 1.9277 1.9277 2.0292 2.0292 5.5440 5.5440 9.4962 9.4962 9.7134 9.7134 9.7543 9.7543 k = 0.0361 0.0208 0.0589 ( 4275 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2730 -9.2730 0.9315 0.9315 1.9624 1.9624 2.0354 2.0354 5.4882 5.4882 9.5425 9.5425 9.6973 9.6973 9.7316 9.7316 k = 0.0288 0.0167 0.0471 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2765 -9.2765 0.9454 0.9454 1.9924 1.9924 2.0405 2.0405 5.4411 5.4411 9.5832 9.5832 9.6836 9.6836 9.7128 9.7128 k = 0.0216 0.0125 0.0353 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2793 -9.2793 0.9561 0.9561 2.0168 2.0168 2.0445 2.0445 5.4034 5.4034 9.6164 9.6164 9.6722 9.6722 9.6988 9.6988 k = 0.0144 0.0083 0.0236 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2812 -9.2812 0.9637 0.9637 2.0348 2.0348 2.0473 2.0473 5.3759 5.3759 9.6401 9.6401 9.6635 9.6635 9.6905 9.6905 k = 0.0072 0.0042 0.0118 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2824 -9.2824 0.9682 0.9682 2.0459 2.0459 2.0490 2.0490 5.3591 5.3591 9.6527 9.6527 9.6580 9.6580 9.6878 9.6878 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2828 -9.2828 0.9697 0.9697 2.0496 2.0496 2.0496 2.0496 5.3535 5.3535 9.6560 9.6560 9.6560 9.6560 9.6879 9.6879 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2828 -9.2828 0.9697 0.9697 2.0496 2.0496 2.0496 2.0496 5.3535 5.3535 9.6560 9.6560 9.6560 9.6560 9.6879 9.6879 k = 0.0116 0.0067 0.0047 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2825 -9.2825 0.9683 0.9683 2.0458 2.0458 2.0492 2.0492 5.3590 5.3590 9.6530 9.6530 9.6578 9.6578 9.6877 9.6877 k = 0.0233 0.0134 0.0095 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2813 -9.2813 0.9638 0.9638 2.0347 2.0347 2.0478 2.0478 5.3753 5.3753 9.6417 9.6417 9.6629 9.6629 9.6896 9.6896 k = 0.0349 0.0201 0.0142 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2794 -9.2794 0.9564 0.9564 2.0166 2.0166 2.0456 2.0456 5.4021 5.4021 9.6204 9.6204 9.6713 9.6713 9.6960 9.6960 k = 0.0465 0.0269 0.0190 ( 4279 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2767 -9.2767 0.9459 0.9459 1.9921 1.9921 2.0426 2.0426 5.4388 5.4388 9.5905 9.5905 9.6829 9.6829 9.7064 9.7064 k = 0.0581 0.0336 0.0237 ( 4273 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2732 -9.2732 0.9323 0.9323 1.9620 1.9620 2.0387 2.0387 5.4846 5.4846 9.5539 9.5539 9.6973 9.6973 9.7203 9.7203 k = 0.0698 0.0403 0.0285 ( 4255 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2690 -9.2690 0.9153 0.9153 1.9272 1.9272 2.0340 2.0340 5.5386 5.5386 9.5125 9.5125 9.7141 9.7141 9.7370 9.7370 k = 0.0814 0.0470 0.0332 ( 4246 PWs) bands (ev): -48.8062 -48.8062 -20.8437 -20.8437 -20.6651 -20.6651 -20.6651 -20.6651 -9.2641 -9.2641 0.8949 0.8949 1.8887 1.8887 2.0286 2.0286 5.5999 5.5999 9.4680 9.4680 9.7329 9.7329 9.7558 9.7558 k = 0.0930 0.0537 0.0380 ( 4246 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6652 -20.6652 -20.6651 -20.6651 -9.2586 -9.2586 0.8708 0.8708 1.8475 1.8475 2.0224 2.0224 5.6673 5.6673 9.4220 9.4220 9.7531 9.7531 9.7762 9.7762 k = 0.1047 0.0604 0.0427 ( 4252 PWs) bands (ev): -48.8062 -48.8062 -20.8438 -20.8438 -20.6653 -20.6653 -20.6651 -20.6651 -9.2523 -9.2523 0.8431 0.8431 1.8046 1.8046 2.0155 2.0155 5.7399 5.7399 9.3758 9.3758 9.7738 9.7738 9.7972 9.7972 k = 0.1163 0.0671 0.0475 ( 4252 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6654 -20.6654 -20.6651 -20.6651 -9.2454 -9.2454 0.8114 0.8114 1.7609 1.7609 2.0080 2.0080 5.8164 5.8164 9.3308 9.3308 9.7940 9.7940 9.8180 9.8180 k = 0.1279 0.0738 0.0522 ( 4246 PWs) bands (ev): -48.8062 -48.8062 -20.8439 -20.8439 -20.6655 -20.6655 -20.6651 -20.6651 -9.2379 -9.2379 0.7759 0.7759 1.7174 1.7174 1.9998 1.9998 5.8958 5.8958 9.2883 9.2883 9.8126 9.8126 9.8373 9.8373 k = 0.1395 0.0806 0.0570 ( 4252 PWs) bands (ev): -48.8062 -48.8062 -20.8440 -20.8440 -20.6656 -20.6656 -20.6651 -20.6651 -9.2298 -9.2298 0.7365 0.7365 1.6746 1.6746 1.9911 1.9911 5.9771 5.9771 9.2492 9.2492 9.8282 9.8282 9.8537 9.8537 k = 0.1512 0.0873 0.0617 ( 4246 PWs) bands (ev): -48.8062 -48.8062 -20.8440 -20.8440 -20.6657 -20.6657 -20.6651 -20.6651 -9.2211 -9.2211 0.6932 0.6932 1.6333 1.6333 1.9820 1.9820 6.0590 6.0590 9.2148 9.2148 9.8395 9.8395 9.8659 9.8659 k = 0.1628 0.0940 0.0665 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8440 -20.8440 -20.6658 -20.6658 -20.6651 -20.6651 -9.2120 -9.2120 0.6464 0.6464 1.5938 1.5938 1.9724 1.9724 6.1405 6.1405 9.1859 9.1859 9.8452 9.8452 9.8725 9.8725 k = 0.1744 0.1007 0.0712 ( 4252 PWs) bands (ev): -48.8062 -48.8062 -20.8441 -20.8441 -20.6660 -20.6660 -20.6651 -20.6651 -9.2023 -9.2023 0.5962 0.5962 1.5564 1.5564 1.9624 1.9624 6.2206 6.2206 9.1635 9.1635 9.8443 9.8443 9.8723 9.8723 k = 0.1860 0.1074 0.0760 ( 4249 PWs) bands (ev): -48.8062 -48.8062 -20.8442 -20.8442 -20.6661 -20.6661 -20.6651 -20.6651 -9.1923 -9.1923 0.5431 0.5431 1.5212 1.5212 1.9521 1.9521 6.2981 6.2981 9.1485 9.1485 9.8363 9.8363 9.8648 9.8648 k = 0.1977 0.1141 0.0807 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8442 -20.8442 -20.6662 -20.6662 -20.6651 -20.6651 -9.1819 -9.1819 0.4874 0.4874 1.4884 1.4884 1.9416 1.9416 6.3722 6.3722 9.1416 9.1416 9.8213 9.8213 9.8501 9.8501 k = 0.2093 0.1208 0.0854 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8443 -20.8443 -20.6663 -20.6663 -20.6652 -20.6652 -9.1712 -9.1712 0.4298 0.4298 1.4578 1.4578 1.9309 1.9309 6.4418 6.4418 9.1435 9.1435 9.7999 9.7999 9.8287 9.8287 k = 0.2209 0.1276 0.0902 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8444 -20.8444 -20.6665 -20.6665 -20.6652 -20.6652 -9.1602 -9.1602 0.3706 0.3706 1.4294 1.4294 1.9200 1.9200 6.5062 6.5062 9.1547 9.1547 9.7729 9.7729 9.8016 9.8016 k = 0.2326 0.1343 0.0949 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6666 -20.6666 -20.6652 -20.6652 -9.1490 -9.1490 0.3104 0.3104 1.4030 1.4030 1.9091 1.9091 6.5646 6.5646 9.1756 9.1756 9.7416 9.7416 9.7700 9.7700 k = 0.2442 0.1410 0.0997 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8445 -20.8445 -20.6667 -20.6667 -20.6652 -20.6652 -9.1376 -9.1376 0.2497 0.2497 1.3785 1.3785 1.8981 1.8981 6.6167 6.6167 9.2062 9.2062 9.7069 9.7069 9.7352 9.7352 k = 0.2558 0.1477 0.1044 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8446 -20.8446 -20.6668 -20.6668 -20.6652 -20.6652 -9.1262 -9.1262 0.1889 0.1889 1.3558 1.3558 1.8873 1.8873 6.6622 6.6622 9.2465 9.2465 9.6701 9.6701 9.6981 9.6981 k = 0.2674 0.1544 0.1092 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8447 -20.8447 -20.6670 -20.6670 -20.6652 -20.6652 -9.1147 -9.1147 0.1285 0.1285 1.3347 1.3347 1.8765 1.8765 6.7011 6.7011 9.2960 9.2960 9.6318 9.6318 9.6597 9.6597 k = 0.2791 0.1611 0.1139 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8447 -20.8447 -20.6671 -20.6671 -20.6652 -20.6652 -9.1032 -9.1032 0.0689 0.0689 1.3150 1.3150 1.8659 1.8659 6.7336 6.7336 9.3538 9.3538 9.5930 9.5930 9.6211 9.6211 k = 0.2907 0.1678 0.1187 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8448 -20.8448 -20.6672 -20.6672 -20.6652 -20.6652 -9.0918 -9.0918 0.0104 0.0104 1.2967 1.2967 1.8555 1.8555 6.7599 6.7599 9.4185 9.4185 9.5542 9.5542 9.5833 9.5833 k = 0.3023 0.1745 0.1234 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8449 -20.8449 -20.6674 -20.6674 -20.6652 -20.6652 -9.0806 -9.0806 -0.0465 -0.0465 1.2797 1.2797 1.8453 1.8453 6.7808 6.7808 9.4850 9.4850 9.5159 9.5159 9.5508 9.5508 k = 0.3140 0.1813 0.1282 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8449 -20.8449 -20.6675 -20.6675 -20.6652 -20.6652 -9.0696 -9.0696 -0.1016 -0.1016 1.2639 1.2639 1.8355 1.8355 6.7966 6.7966 9.4785 9.4785 9.4968 9.4968 9.5794 9.5794 k = 0.3256 0.1880 0.1329 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8450 -20.8450 -20.6676 -20.6676 -20.6652 -20.6652 -9.0589 -9.0589 -0.1547 -0.1547 1.2492 1.2492 1.8260 1.8260 6.8082 6.8082 9.4424 9.4424 9.4647 9.4647 9.6570 9.6570 k = 0.3372 0.1947 0.1377 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8451 -20.8451 -20.6678 -20.6678 -20.6653 -20.6653 -9.0485 -9.0485 -0.2054 -0.2054 1.2356 1.2356 1.8170 1.8170 6.8161 6.8161 9.4078 9.4078 9.4311 9.4311 9.7401 9.7401 k = 0.3488 0.2014 0.1424 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8451 -20.8451 -20.6678 -20.6678 -20.6652 -20.6652 -9.0385 -9.0385 -0.2535 -0.2535 1.2231 1.2231 1.8083 1.8083 6.8210 6.8210 9.3749 9.3749 9.3986 9.3986 9.8245 9.8245 k = 0.3605 0.2081 0.1472 ( 4227 PWs) bands (ev): -48.8061 -48.8061 -20.8451 -20.8451 -20.6679 -20.6679 -20.6652 -20.6652 -9.0289 -9.0289 -0.2988 -0.2988 1.2115 1.2115 1.8002 1.8002 6.8235 6.8235 9.3440 9.3440 9.3679 9.3679 9.9083 9.9083 k = 0.3721 0.2148 0.1519 ( 4227 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6680 -20.6680 -20.6652 -20.6652 -9.0199 -9.0199 -0.3412 -0.3412 1.2010 1.2010 1.7926 1.7926 6.8241 6.8241 9.3152 9.3152 9.3391 9.3391 9.9898 9.9898 k = 0.3837 0.2215 0.1567 ( 4227 PWs) bands (ev): -48.8061 -48.8061 -20.8452 -20.8452 -20.6681 -20.6681 -20.6652 -20.6652 -9.0115 -9.0115 -0.3804 -0.3804 1.1913 1.1913 1.7855 1.7855 6.8232 6.8232 9.2885 9.2885 9.3126 9.3126 10.0674 10.0674 k = 0.3953 0.2283 0.1614 ( 4227 PWs) bands (ev): -48.8061 -48.8061 -20.8453 -20.8453 -20.6682 -20.6682 -20.6652 -20.6652 -9.0037 -9.0037 -0.4163 -0.4163 1.1827 1.1827 1.7790 1.7790 6.8213 6.8213 9.2642 9.2642 9.2883 9.2883 10.1397 10.1397 k = 0.4070 0.2350 0.1661 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8453 -20.8453 -20.6683 -20.6683 -20.6653 -20.6653 -8.9965 -8.9965 -0.4488 -0.4488 1.1749 1.1749 1.7731 1.7731 6.8188 6.8188 9.2422 9.2422 9.2664 9.2664 10.2055 10.2055 k = 0.4186 0.2417 0.1709 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8454 -20.8454 -20.6683 -20.6683 -20.6653 -20.6653 -8.9901 -8.9901 -0.4778 -0.4778 1.1681 1.1681 1.7679 1.7679 6.8159 6.8159 9.2227 9.2227 9.2469 9.2469 10.2638 10.2638 k = 0.4302 0.2484 0.1756 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8454 -20.8454 -20.6684 -20.6684 -20.6653 -20.6653 -8.9845 -8.9845 -0.5031 -0.5031 1.1622 1.1622 1.7633 1.7633 6.8130 6.8130 9.2057 9.2057 9.2299 9.2299 10.3142 10.3142 k = 0.4419 0.2551 0.1804 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6685 -20.6685 -20.6653 -20.6653 -8.9796 -8.9796 -0.5247 -0.5247 1.1572 1.1572 1.7594 1.7594 6.8101 6.8101 9.1912 9.1912 9.2155 9.2155 10.3563 10.3563 k = 0.4535 0.2618 0.1851 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9756 -8.9756 -0.5424 -0.5424 1.1531 1.1531 1.7562 1.7562 6.8076 6.8076 9.1793 9.1793 9.2036 9.2036 10.3902 10.3902 k = 0.4651 0.2685 0.1899 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9725 -8.9725 -0.5563 -0.5563 1.1499 1.1499 1.7537 1.7537 6.8055 6.8055 9.1700 9.1700 9.1943 9.1943 10.4161 10.4161 k = 0.4767 0.2752 0.1946 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6687 -20.6687 -20.6653 -20.6653 -8.9702 -8.9702 -0.5662 -0.5662 1.1477 1.1477 1.7519 1.7519 6.8039 6.8039 9.1634 9.1634 9.1877 9.1877 10.4343 10.4343 k = 0.4884 0.2820 0.1994 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9689 -8.9689 -0.5722 -0.5722 1.1463 1.1463 1.7508 1.7508 6.8030 6.8030 9.1594 9.1594 9.1837 9.1837 10.4451 10.4451 k = 0.5000 0.2887 0.2041 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9684 -8.9684 -0.5742 -0.5742 1.1459 1.1459 1.7504 1.7504 6.8026 6.8026 9.1581 9.1581 9.1824 9.1824 10.4486 10.4486 k = 0.5000 0.2887 0.2041 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9684 -8.9684 -0.5742 -0.5742 1.1459 1.1459 1.7504 1.7504 6.8026 6.8026 9.1581 9.1581 9.1824 9.1824 10.4486 10.4486 k = 0.5042 0.2766 0.2109 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9682 -8.9682 -0.5734 -0.5734 1.1443 1.1443 1.7484 1.7484 6.8074 6.8074 9.1529 9.1529 9.1805 9.1805 10.4538 10.4538 k = 0.5083 0.2646 0.2177 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6653 -20.6653 -8.9677 -8.9677 -0.5709 -0.5709 1.1397 1.1397 1.7424 1.7424 6.8217 6.8217 9.1282 9.1282 9.1847 9.1847 10.4679 10.4679 k = 0.5125 0.2526 0.2245 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6653 -20.6653 -8.9669 -8.9669 -0.5667 -0.5667 1.1320 1.1320 1.7325 1.7325 6.8452 6.8452 9.0839 9.0839 9.1977 9.1977 10.4877 10.4877 k = 0.5167 0.2406 0.2313 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9657 -8.9657 -0.5609 -0.5609 1.1213 1.1213 1.7191 1.7191 6.8777 6.8777 9.0257 9.0257 9.2173 9.2173 10.5084 10.5084 k = 0.5208 0.2285 0.2381 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6654 -20.6654 -8.9642 -8.9642 -0.5535 -0.5535 1.1074 1.1074 1.7025 1.7025 6.9185 6.9185 8.9576 8.9576 9.2429 9.2429 10.5255 10.5255 k = 0.5250 0.2165 0.2449 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6654 -20.6654 -8.9624 -8.9624 -0.5445 -0.5445 1.0904 1.0904 1.6832 1.6832 6.9670 6.9670 8.8831 8.8831 9.2741 9.2741 10.5350 10.5350 k = 0.5292 0.2045 0.2518 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9602 -8.9602 -0.5339 -0.5339 1.0703 1.0703 1.6615 1.6615 7.0224 7.0224 8.8050 8.8050 9.3108 9.3108 10.5341 10.5341 k = 0.5333 0.1925 0.2586 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9578 -8.9578 -0.5219 -0.5219 1.0471 1.0471 1.6381 1.6381 7.0834 7.0834 8.7258 8.7258 9.3527 9.3527 10.5216 10.5216 k = 0.5375 0.1804 0.2654 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6685 -20.6685 -20.6656 -20.6656 -8.9552 -8.9552 -0.5085 -0.5085 1.0210 1.0210 1.6134 1.6134 7.1487 7.1487 8.6477 8.6477 9.3998 9.3998 10.4972 10.4972 k = 0.5417 0.1684 0.2722 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6685 -20.6685 -20.6656 -20.6656 -8.9523 -8.9523 -0.4936 -0.4936 0.9921 0.9921 1.5878 1.5878 7.2165 7.2165 8.5731 8.5731 9.4519 9.4519 10.4621 10.4621 k = 0.5458 0.1564 0.2790 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6657 -20.6657 -8.9492 -8.9492 -0.4775 -0.4775 0.9605 0.9605 1.5618 1.5618 7.2844 7.2844 8.5045 8.5045 9.5086 9.5086 10.4176 10.4176 k = 0.5500 0.1443 0.2858 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9459 -8.9459 -0.4602 -0.4602 0.9266 0.9266 1.5357 1.5357 7.3493 7.3493 8.4448 8.4448 9.5696 9.5696 10.3657 10.3657 k = 0.5542 0.1323 0.2926 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9424 -8.9424 -0.4419 -0.4419 0.8906 0.8906 1.5100 1.5100 7.4070 7.4070 8.3977 8.3977 9.6348 9.6348 10.3083 10.3083 k = 0.5583 0.1203 0.2994 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6659 -20.6659 -8.9388 -8.9388 -0.4226 -0.4226 0.8530 0.8530 1.4847 1.4847 7.4527 7.4527 8.3675 8.3675 9.7036 9.7036 10.2476 10.2476 k = 0.5625 0.1083 0.3062 ( 4251 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6660 -20.6660 -8.9351 -8.9351 -0.4026 -0.4026 0.8141 0.8141 1.4600 1.4600 7.4818 7.4818 8.3580 8.3580 9.7753 9.7753 10.1860 10.1860 k = 0.5667 0.0962 0.3130 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6661 -20.6661 -8.9313 -8.9313 -0.3820 -0.3820 0.7746 0.7746 1.4362 1.4362 7.4913 7.4913 8.3705 8.3705 9.8486 9.8486 10.1267 10.1267 k = 0.5708 0.0842 0.3198 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6661 -20.6661 -8.9274 -8.9274 -0.3610 -0.3610 0.7350 0.7350 1.4132 1.4132 7.4818 7.4818 8.4030 8.4030 9.9186 9.9186 10.0765 10.0765 k = 0.5750 0.0722 0.3266 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6662 -20.6662 -8.9236 -8.9236 -0.3399 -0.3399 0.6957 0.6957 1.3912 1.3912 7.4566 7.4566 8.4498 8.4498 9.9584 9.9584 10.0646 10.0646 k = 0.5792 0.0601 0.3334 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6663 -20.6663 -8.9198 -8.9198 -0.3190 -0.3190 0.6575 0.6575 1.3702 1.3702 7.4201 7.4201 8.5035 8.5035 9.9405 9.9405 10.1212 10.1212 k = 0.5833 0.0481 0.3402 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6663 -20.6663 -8.9161 -8.9161 -0.2987 -0.2987 0.6210 0.6210 1.3502 1.3502 7.3764 7.3764 8.5567 8.5567 9.9145 9.9145 10.1998 10.1998 k = 0.5875 0.0361 0.3470 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6664 -20.6664 -8.9125 -8.9125 -0.2793 -0.2793 0.5869 0.5869 1.3314 1.3314 7.3284 7.3284 8.6023 8.6023 9.9007 9.9007 10.2833 10.2833 k = 0.5917 0.0241 0.3538 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6665 -20.6665 -8.9091 -8.9091 -0.2613 -0.2613 0.5558 0.5558 1.3136 1.3136 7.2785 7.2785 8.6347 8.6347 9.9051 9.9051 10.3682 10.3682 k = 0.5958 0.0120 0.3606 ( 4242 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6665 -20.6665 -8.9058 -8.9058 -0.2452 -0.2452 0.5285 0.5285 1.2970 1.2970 7.2281 7.2281 8.6500 8.6500 9.9300 9.9300 10.4532 10.4532 k = 0.6000 0.0000 0.3674 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.9027 -8.9027 -0.2314 -0.2314 0.5055 0.5055 1.2815 1.2815 7.1782 7.1782 8.6475 8.6475 9.9746 9.9746 10.5373 10.5373 k = 0.6042-0.0120 0.3742 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9000 -8.9000 -0.2205 -0.2205 0.4876 0.4876 1.2673 1.2673 7.1298 7.1298 8.6285 8.6285 10.0356 10.0356 10.6194 10.6194 k = 0.6083-0.0241 0.3810 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8975 -8.8975 -0.2127 -0.2127 0.4750 0.4750 1.2544 1.2544 7.0832 7.0832 8.5960 8.5960 10.1079 10.1079 10.6989 10.6989 k = 0.6125-0.0361 0.3878 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8953 -8.8953 -0.2081 -0.2081 0.4682 0.4682 1.2428 1.2428 7.0390 7.0390 8.5533 8.5533 10.1854 10.1854 10.7748 10.7748 k = 0.6167-0.0481 0.3946 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8936 -8.8936 -0.2068 -0.2068 0.4671 0.4671 1.2326 1.2326 6.9973 6.9973 8.5034 8.5034 10.2620 10.2621 10.8464 10.8464 k = 0.6208-0.0601 0.4014 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8922 -8.8922 -0.2084 -0.2084 0.4713 0.4713 1.2238 1.2238 6.9585 6.9585 8.4489 8.4489 10.3322 10.3322 10.9130 10.9130 k = 0.6250-0.0722 0.4082 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.6250-0.0722 0.4082 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.6181-0.0682 0.4196 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8912 -8.8912 -0.2119 -0.2119 0.4810 0.4810 1.2144 1.2144 6.9271 6.9271 8.3933 8.3933 10.3850 10.3850 10.9523 10.9523 k = 0.6111-0.0642 0.4309 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8911 -8.8911 -0.2108 -0.2108 0.4824 0.4824 1.2081 1.2081 6.9402 6.9402 8.3978 8.3978 10.3671 10.3671 10.8941 10.8941 k = 0.6042-0.0601 0.4423 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8908 -8.8908 -0.2088 -0.2088 0.4847 0.4847 1.1979 1.1979 6.9618 6.9618 8.4056 8.4056 10.3379 10.3379 10.8123 10.8123 k = 0.5972-0.0561 0.4536 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6668 -20.6668 -8.8904 -8.8904 -0.2061 -0.2061 0.4878 0.4878 1.1839 1.1839 6.9913 6.9913 8.4167 8.4167 10.2982 10.2982 10.7178 10.7178 k = 0.5903-0.0521 0.4649 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8899 -8.8899 -0.2027 -0.2027 0.4917 0.4917 1.1666 1.1666 7.0281 7.0281 8.4315 8.4315 10.2490 10.2490 10.6171 10.6171 k = 0.5833-0.0481 0.4763 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8893 -8.8893 -0.1987 -0.1987 0.4963 0.4963 1.1464 1.1464 7.0710 7.0710 8.4503 8.4503 10.1915 10.1915 10.5143 10.5143 k = 0.5764-0.0441 0.4876 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8887 -8.8887 -0.1941 -0.1941 0.5015 0.5015 1.1238 1.1238 7.1190 7.1190 8.4737 8.4737 10.1269 10.1269 10.4116 10.4116 k = 0.5694-0.0401 0.4990 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8880 -8.8880 -0.1891 -0.1891 0.5072 0.5072 1.0995 1.0995 7.1707 7.1707 8.5024 8.5024 10.0566 10.0566 10.3108 10.3108 k = 0.5625-0.0361 0.5103 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6669 -20.6669 -8.8873 -8.8873 -0.1837 -0.1837 0.5132 0.5132 1.0741 1.0741 7.2245 7.2245 8.5370 8.5370 9.9816 9.9816 10.2128 10.2128 k = 0.5556-0.0321 0.5217 ( 4241 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6679 -20.6679 -20.6670 -20.6670 -8.8865 -8.8865 -0.1780 -0.1780 0.5192 0.5192 1.0484 1.0484 7.2785 7.2785 8.5785 8.5785 9.9030 9.9030 10.1187 10.1187 k = 0.5486-0.0281 0.5330 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6670 -20.6670 -8.8857 -8.8857 -0.1724 -0.1724 0.5251 0.5251 1.0231 1.0231 7.3309 7.3309 8.6276 8.6276 9.8218 9.8218 10.0293 10.0293 k = 0.5417-0.0241 0.5443 ( 4237 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6679 -20.6679 -20.6670 -20.6670 -8.8850 -8.8850 -0.1668 -0.1668 0.5306 0.5306 0.9991 0.9991 7.3799 7.3799 8.6853 8.6853 9.7385 9.7385 9.9458 9.9458 k = 0.5347-0.0200 0.5557 ( 4231 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6670 -20.6670 -8.8843 -8.8843 -0.1615 -0.1615 0.5354 0.5354 0.9772 0.9772 7.4235 7.4235 8.7519 8.7519 9.6537 9.6537 9.8693 9.8693 k = 0.5278-0.0160 0.5670 ( 4233 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8837 -8.8837 -0.1567 -0.1567 0.5393 0.5393 0.9583 0.9583 7.4604 7.4604 8.8273 8.8273 9.5681 9.5681 9.8009 9.8009 k = 0.5208-0.0120 0.5784 ( 4233 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8831 -8.8831 -0.1526 -0.1526 0.5422 0.5422 0.9429 0.9429 7.4895 7.4895 8.9104 8.9104 9.4826 9.4826 9.7420 9.7420 k = 0.5139-0.0080 0.5897 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8827 -8.8827 -0.1495 -0.1495 0.5438 0.5438 0.9318 0.9318 7.5102 7.5102 8.9979 8.9979 9.3992 9.3992 9.6943 9.6943 k = 0.5069-0.0040 0.6010 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6671 -20.6671 -8.8824 -8.8824 -0.1475 -0.1475 0.5446 0.5446 0.9251 0.9251 7.5224 7.5224 9.0805 9.0805 9.3243 9.3243 9.6610 9.6610 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6672 -20.6672 -8.8824 -8.8824 -0.1468 -0.1468 0.5447 0.5447 0.9229 0.9229 7.5264 7.5264 9.1235 9.1235 9.2861 9.2861 9.6478 9.6478 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6672 -20.6672 -8.8824 -8.8824 -0.1468 -0.1468 0.5447 0.5447 0.9229 0.9229 7.5264 7.5264 9.1235 9.1235 9.2861 9.2861 9.6478 9.6478 k = 0.5000 0.0082 0.6007 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6678 -20.6678 -20.6671 -20.6671 -8.8825 -8.8825 -0.1472 -0.1472 0.5435 0.5435 0.9261 0.9261 7.5277 7.5277 9.1168 9.1168 9.2778 9.2778 9.6654 9.6654 k = 0.5000 0.0165 0.5890 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8831 -8.8831 -0.1483 -0.1483 0.5401 0.5401 0.9355 0.9355 7.5317 7.5317 9.0930 9.0930 9.2639 9.2639 9.7113 9.7113 k = 0.5000 0.0247 0.5774 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6671 -20.6671 -8.8839 -8.8839 -0.1503 -0.1503 0.5354 0.5354 0.9504 0.9504 7.5384 7.5384 9.0475 9.0475 9.2604 9.2604 9.7731 9.7731 k = 0.5000 0.0330 0.5657 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6670 -20.6670 -8.8852 -8.8852 -0.1535 -0.1535 0.5303 0.5303 0.9699 0.9699 7.5480 7.5480 8.9851 8.9851 9.2707 9.2707 9.8424 9.8424 k = 0.5000 0.0412 0.5541 ( 4224 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6678 -20.6678 -20.6670 -20.6670 -8.8867 -8.8867 -0.1580 -0.1580 0.5261 0.5261 0.9930 0.9930 7.5604 7.5604 8.9127 8.9127 9.2918 9.2918 9.9142 9.9142 k = 0.5000 0.0495 0.5424 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6669 -20.6669 -8.8886 -8.8886 -0.1640 -0.1640 0.5237 0.5237 1.0190 1.0190 7.5758 7.5758 8.8350 8.8350 9.3210 9.3210 9.9853 9.9853 k = 0.5000 0.0577 0.5307 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6679 -20.6679 -20.6669 -20.6669 -8.8908 -8.8908 -0.1719 -0.1719 0.5241 0.5241 1.0470 1.0470 7.5944 7.5944 8.7542 8.7542 9.3569 9.3569 10.0532 10.0532 k = 0.5000 0.0660 0.5191 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8933 -8.8933 -0.1818 -0.1818 0.5278 0.5278 1.0765 1.0765 7.6162 7.6162 8.6715 8.6715 9.3985 9.3985 10.1154 10.1154 k = 0.5000 0.0742 0.5074 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6668 -20.6668 -8.8960 -8.8960 -0.1937 -0.1937 0.5354 0.5354 1.1071 1.1071 7.6414 7.6414 8.5877 8.5877 9.4453 9.4453 10.1691 10.1691 k = 0.5000 0.0825 0.4957 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8989 -8.8989 -0.2076 -0.2076 0.5469 0.5469 1.1382 1.1382 7.6701 7.6701 8.5030 8.5030 9.4968 9.4968 10.2115 10.2115 k = 0.5000 0.0907 0.4841 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9021 -8.9021 -0.2234 -0.2234 0.5624 0.5624 1.1698 1.1698 7.7025 7.7025 8.4178 8.4178 9.5524 9.5524 10.2397 10.2397 k = 0.5000 0.0990 0.4724 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9055 -8.9055 -0.2408 -0.2408 0.5819 0.5819 1.2014 1.2014 7.7384 7.7384 8.3322 8.3322 9.6116 9.6116 10.2510 10.2510 k = 0.5000 0.1072 0.4607 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6665 -20.6665 -8.9090 -8.9090 -0.2596 -0.2596 0.6049 0.6049 1.2331 1.2331 7.7780 7.7780 8.2464 8.2464 9.6738 9.6738 10.2441 10.2441 k = 0.5000 0.1155 0.4491 ( 4242 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6664 -20.6664 -8.9127 -8.9127 -0.2795 -0.2795 0.6311 0.6311 1.2646 1.2646 7.8209 7.8209 8.1607 8.1607 9.7382 9.7382 10.2191 10.2191 k = 0.5000 0.1237 0.4374 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6663 -20.6663 -8.9164 -8.9164 -0.3001 -0.3001 0.6602 0.6602 1.2958 1.2958 7.8659 7.8659 8.0766 8.0766 9.8035 9.8035 10.1786 10.1786 k = 0.5000 0.1320 0.4257 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6663 -20.6663 -8.9202 -8.9202 -0.3213 -0.3213 0.6916 0.6916 1.3267 1.3267 7.9042 7.9042 8.0028 8.0028 9.8671 9.8671 10.1278 10.1278 k = 0.5000 0.1402 0.4141 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6662 -20.6662 -8.9241 -8.9241 -0.3426 -0.3426 0.7248 0.7248 1.3573 1.3573 7.8764 7.8764 7.9990 7.9990 9.9190 9.9190 10.0796 10.0796 k = 0.5000 0.1485 0.4024 ( 4256 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6662 -20.6662 -8.9279 -8.9279 -0.3639 -0.3639 0.7594 0.7594 1.3875 1.3875 7.7976 7.7976 8.0502 8.0502 9.9220 9.9220 10.0741 10.0741 k = 0.5000 0.1567 0.3908 ( 4252 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6661 -20.6661 -8.9318 -8.9318 -0.3849 -0.3849 0.7948 0.7948 1.4174 1.4174 7.7125 7.7125 8.1116 8.1116 9.8681 9.8681 10.1218 10.1218 k = 0.5000 0.1650 0.3791 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6660 -20.6660 -8.9355 -8.9355 -0.4054 -0.4054 0.8305 0.8305 1.4470 1.4470 7.6267 7.6267 8.1782 8.1782 9.7975 9.7975 10.1843 10.1843 k = 0.5000 0.1732 0.3674 ( 4242 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6659 -20.6659 -8.9392 -8.9392 -0.4253 -0.4253 0.8660 0.8660 1.4762 1.4762 7.5413 7.5413 8.2487 8.2487 9.7240 9.7240 10.2485 10.2485 k = 0.5000 0.1815 0.3558 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9428 -8.9428 -0.4443 -0.4443 0.9008 0.9008 1.5050 1.5050 7.4573 7.4573 8.3226 8.3226 9.6516 9.6516 10.3107 10.3107 k = 0.5000 0.1897 0.3441 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9462 -8.9462 -0.4624 -0.4624 0.9345 0.9345 1.5333 1.5333 7.3752 7.3752 8.3995 8.3995 9.5825 9.5825 10.3686 10.3686 k = 0.5000 0.1979 0.3324 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6657 -20.6657 -8.9495 -8.9495 -0.4794 -0.4794 0.9665 0.9665 1.5612 1.5612 7.2957 7.2957 8.4789 8.4789 9.5176 9.5176 10.4205 10.4205 k = 0.5000 0.2062 0.3208 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6685 -20.6685 -20.6657 -20.6657 -8.9526 -8.9526 -0.4952 -0.4952 0.9966 0.9966 1.5883 1.5883 7.2196 7.2196 8.5602 8.5602 9.4577 9.4577 10.4644 10.4644 k = 0.5000 0.2144 0.3091 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6656 -20.6656 -8.9554 -8.9554 -0.5097 -0.5097 1.0244 1.0244 1.6145 1.6145 7.1477 7.1477 8.6426 8.6426 9.4031 9.4031 10.4989 10.4989 k = 0.5000 0.2227 0.2974 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6656 -20.6656 -8.9580 -8.9580 -0.5230 -0.5230 1.0496 1.0496 1.6394 1.6394 7.0806 7.0806 8.7252 8.7252 9.3542 9.3542 10.5224 10.5224 k = 0.5000 0.2309 0.2858 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9604 -8.9604 -0.5348 -0.5348 1.0720 1.0720 1.6629 1.6629 7.0193 7.0193 8.8067 8.8067 9.3110 9.3110 10.5342 10.5342 k = 0.5000 0.2392 0.2741 ( 4254 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9625 -8.9625 -0.5451 -0.5451 1.0916 1.0916 1.6843 1.6843 6.9643 6.9643 8.8858 8.8858 9.2737 9.2737 10.5345 10.5345 k = 0.5000 0.2474 0.2624 ( 4254 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6654 -20.6654 -8.9643 -8.9643 -0.5539 -0.5539 1.1082 1.1082 1.7034 1.7034 6.9164 6.9164 8.9604 8.9604 9.2423 9.2423 10.5247 10.5247 k = 0.5000 0.2557 0.2508 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6654 -20.6654 -8.9657 -8.9657 -0.5612 -0.5612 1.1218 1.1218 1.7197 1.7197 6.8762 6.8762 9.0279 9.0279 9.2168 9.2168 10.5076 10.5076 k = 0.5000 0.2639 0.2391 ( 4244 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6653 -20.6653 -8.9669 -8.9669 -0.5668 -0.5668 1.1323 1.1323 1.7329 1.7329 6.8444 6.8444 9.0854 9.0854 9.1973 9.1973 10.4870 10.4870 k = 0.5000 0.2722 0.2275 ( 4244 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6687 -20.6687 -20.6653 -20.6653 -8.9677 -8.9677 -0.5709 -0.5709 1.1398 1.1398 1.7425 1.7425 6.8213 6.8213 9.1289 9.1289 9.1845 9.1845 10.4676 10.4676 k = 0.5000 0.2804 0.2158 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9682 -8.9682 -0.5734 -0.5734 1.1444 1.1444 1.7484 1.7484 6.8073 6.8073 9.1530 9.1530 9.1805 9.1805 10.4537 10.4537 k = 0.5000 0.2887 0.2041 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9684 -8.9684 -0.5742 -0.5742 1.1459 1.1459 1.7504 1.7504 6.8026 6.8026 9.1581 9.1581 9.1824 9.1824 10.4486 10.4486 k = 0.5000 0.2887 0.2041 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9684 -8.9684 -0.5742 -0.5742 1.1459 1.1459 1.7504 1.7504 6.8026 6.8026 9.1581 9.1581 9.1824 9.1824 10.4486 10.4486 k = 0.4958 0.2863 0.2177 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9682 -8.9682 -0.5734 -0.5734 1.1443 1.1443 1.7484 1.7484 6.8074 6.8074 9.1529 9.1529 9.1805 9.1805 10.4538 10.4538 k = 0.4917 0.2839 0.2313 ( 4250 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6653 -20.6653 -8.9677 -8.9677 -0.5709 -0.5709 1.1397 1.1397 1.7424 1.7424 6.8217 6.8217 9.1282 9.1282 9.1847 9.1847 10.4679 10.4679 k = 0.4875 0.2815 0.2449 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6687 -20.6687 -20.6653 -20.6653 -8.9669 -8.9669 -0.5667 -0.5667 1.1320 1.1320 1.7325 1.7325 6.8452 6.8452 9.0839 9.0839 9.1977 9.1977 10.4877 10.4877 k = 0.4833 0.2791 0.2586 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6653 -20.6653 -8.9657 -8.9657 -0.5609 -0.5609 1.1213 1.1213 1.7191 1.7191 6.8777 6.8777 9.0257 9.0257 9.2173 9.2173 10.5084 10.5084 k = 0.4792 0.2766 0.2722 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8455 -20.8455 -20.6686 -20.6686 -20.6654 -20.6654 -8.9642 -8.9642 -0.5535 -0.5535 1.1074 1.1074 1.7025 1.7025 6.9185 6.9185 8.9576 8.9576 9.2429 9.2429 10.5255 10.5255 k = 0.4750 0.2742 0.2858 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6654 -20.6654 -8.9624 -8.9624 -0.5445 -0.5445 1.0904 1.0904 1.6832 1.6832 6.9670 6.9670 8.8831 8.8831 9.2741 9.2741 10.5350 10.5350 k = 0.4708 0.2718 0.2994 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9602 -8.9602 -0.5339 -0.5339 1.0703 1.0703 1.6615 1.6615 7.0224 7.0224 8.8050 8.8050 9.3108 9.3108 10.5341 10.5341 k = 0.4667 0.2694 0.3130 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6686 -20.6686 -20.6655 -20.6655 -8.9578 -8.9578 -0.5219 -0.5219 1.0471 1.0471 1.6381 1.6381 7.0834 7.0834 8.7258 8.7258 9.3527 9.3527 10.5216 10.5216 k = 0.4625 0.2670 0.3266 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6685 -20.6685 -20.6656 -20.6656 -8.9552 -8.9552 -0.5085 -0.5085 1.0210 1.0210 1.6134 1.6134 7.1487 7.1487 8.6477 8.6477 9.3998 9.3998 10.4972 10.4972 k = 0.4583 0.2646 0.3402 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8456 -20.8456 -20.6685 -20.6685 -20.6656 -20.6656 -8.9523 -8.9523 -0.4936 -0.4936 0.9921 0.9921 1.5878 1.5878 7.2165 7.2165 8.5731 8.5731 9.4519 9.4519 10.4621 10.4621 k = 0.4542 0.2622 0.3538 ( 4248 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6657 -20.6657 -8.9492 -8.9492 -0.4775 -0.4775 0.9605 0.9605 1.5618 1.5618 7.2844 7.2844 8.5045 8.5045 9.5086 9.5086 10.4176 10.4176 k = 0.4500 0.2598 0.3674 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9459 -8.9459 -0.4602 -0.4602 0.9266 0.9266 1.5357 1.5357 7.3493 7.3493 8.4448 8.4448 9.5696 9.5696 10.3657 10.3657 k = 0.4458 0.2574 0.3810 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6685 -20.6685 -20.6658 -20.6658 -8.9424 -8.9424 -0.4419 -0.4419 0.8906 0.8906 1.5100 1.5100 7.4070 7.4070 8.3977 8.3977 9.6348 9.6348 10.3083 10.3083 k = 0.4417 0.2550 0.3946 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6659 -20.6659 -8.9388 -8.9388 -0.4226 -0.4226 0.8530 0.8530 1.4847 1.4847 7.4527 7.4527 8.3675 8.3675 9.7036 9.7036 10.2476 10.2476 k = 0.4375 0.2526 0.4082 ( 4251 PWs) bands (ev): -48.8061 -48.8061 -20.8457 -20.8457 -20.6684 -20.6684 -20.6660 -20.6660 -8.9351 -8.9351 -0.4026 -0.4026 0.8141 0.8141 1.4600 1.4600 7.4818 7.4818 8.3580 8.3580 9.7753 9.7753 10.1860 10.1860 k = 0.4333 0.2502 0.4219 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6661 -20.6661 -8.9313 -8.9313 -0.3820 -0.3820 0.7746 0.7746 1.4362 1.4362 7.4913 7.4913 8.3705 8.3705 9.8486 9.8486 10.1267 10.1267 k = 0.4292 0.2478 0.4355 ( 4247 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6684 -20.6684 -20.6661 -20.6661 -8.9274 -8.9274 -0.3610 -0.3610 0.7350 0.7350 1.4132 1.4132 7.4818 7.4818 8.4030 8.4030 9.9186 9.9186 10.0765 10.0765 k = 0.4250 0.2454 0.4491 ( 4249 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6662 -20.6662 -8.9236 -8.9236 -0.3399 -0.3399 0.6957 0.6957 1.3912 1.3912 7.4566 7.4566 8.4498 8.4498 9.9584 9.9584 10.0646 10.0646 k = 0.4208 0.2430 0.4627 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6663 -20.6663 -8.9198 -8.9198 -0.3190 -0.3190 0.6575 0.6575 1.3702 1.3702 7.4201 7.4201 8.5035 8.5035 9.9405 9.9405 10.1212 10.1212 k = 0.4167 0.2406 0.4763 ( 4245 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6683 -20.6683 -20.6663 -20.6663 -8.9161 -8.9161 -0.2987 -0.2987 0.6210 0.6210 1.3502 1.3502 7.3764 7.3764 8.5567 8.5567 9.9145 9.9145 10.1998 10.1998 k = 0.4125 0.2382 0.4899 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6664 -20.6664 -8.9125 -8.9125 -0.2793 -0.2793 0.5869 0.5869 1.3314 1.3314 7.3284 7.3284 8.6023 8.6023 9.9007 9.9007 10.2833 10.2833 k = 0.4083 0.2358 0.5035 ( 4243 PWs) bands (ev): -48.8061 -48.8061 -20.8458 -20.8458 -20.6682 -20.6682 -20.6665 -20.6665 -8.9091 -8.9091 -0.2613 -0.2613 0.5558 0.5558 1.3136 1.3136 7.2785 7.2785 8.6347 8.6347 9.9051 9.9051 10.3682 10.3682 k = 0.4042 0.2333 0.5171 ( 4242 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6665 -20.6665 -8.9058 -8.9058 -0.2452 -0.2452 0.5285 0.5285 1.2970 1.2970 7.2281 7.2281 8.6500 8.6500 9.9300 9.9300 10.4532 10.4532 k = 0.4000 0.2309 0.5307 ( 4246 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.9027 -8.9027 -0.2314 -0.2314 0.5055 0.5055 1.2815 1.2815 7.1782 7.1782 8.6475 8.6475 9.9746 9.9746 10.5373 10.5373 k = 0.3958 0.2285 0.5443 ( 4239 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6666 -20.6666 -8.9000 -8.9000 -0.2205 -0.2205 0.4875 0.4875 1.2673 1.2673 7.1298 7.1298 8.6285 8.6285 10.0356 10.0356 10.6194 10.6194 k = 0.3917 0.2261 0.5579 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8975 -8.8975 -0.2127 -0.2127 0.4750 0.4750 1.2544 1.2544 7.0832 7.0832 8.5960 8.5960 10.1079 10.1079 10.6989 10.6989 k = 0.3875 0.2237 0.5715 ( 4234 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8953 -8.8953 -0.2081 -0.2081 0.4682 0.4682 1.2428 1.2428 7.0390 7.0390 8.5533 8.5533 10.1854 10.1854 10.7748 10.7748 k = 0.3833 0.2213 0.5852 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8936 -8.8936 -0.2068 -0.2068 0.4671 0.4671 1.2326 1.2326 6.9973 6.9973 8.5034 8.5034 10.2620 10.2620 10.8464 10.8464 k = 0.3792 0.2189 0.5988 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8922 -8.8922 -0.2084 -0.2084 0.4713 0.4713 1.2238 1.2238 6.9585 6.9585 8.4489 8.4489 10.3322 10.3322 10.9130 10.9130 k = 0.3750 0.2165 0.6124 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.6250-0.0722 0.4082 ( 4222 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6680 -20.6680 -20.6667 -20.6667 -8.8913 -8.8913 -0.2123 -0.2123 0.4806 0.4806 1.2165 1.2165 6.9226 6.9226 8.3917 8.3917 10.3910 10.3910 10.9739 10.9739 k = 0.6181-0.0842 0.4082 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8903 -8.8903 -0.2213 -0.2213 0.5013 0.5013 1.2063 1.2063 6.8659 6.8659 8.2933 8.2933 10.4776 10.4776 11.0720 11.0720 k = 0.6111-0.0962 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8895 -8.8895 -0.2314 -0.2314 0.5246 0.5246 1.1977 1.1977 6.8101 6.8101 8.1927 8.1927 10.5645 10.5645 11.1737 11.1737 k = 0.6042-0.1083 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8890 -8.8890 -0.2422 -0.2422 0.5498 0.5498 1.1908 1.1908 6.7551 6.7551 8.0921 8.0921 10.6515 10.6515 11.2788 11.2788 k = 0.5972-0.1203 0.4082 ( 4226 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8886 -8.8886 -0.2535 -0.2535 0.5760 0.5760 1.1858 1.1858 6.7009 6.7009 7.9932 7.9932 10.7379 10.7379 11.3872 11.3872 k = 0.5903-0.1323 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8885 -8.8885 -0.2651 -0.2651 0.6026 0.6026 1.1828 1.1828 6.6477 6.6477 7.8976 7.8976 10.8235 10.8235 11.4989 11.4989 k = 0.5833-0.1443 0.4082 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8884 -8.8884 -0.2766 -0.2766 0.6286 0.6286 1.1819 1.1819 6.5954 6.5954 7.8066 7.8066 10.9075 10.9075 11.6137 11.6137 k = 0.5764-0.1564 0.4082 ( 4230 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8885 -8.8885 -0.2877 -0.2877 0.6536 0.6536 1.1833 1.1833 6.5443 6.5443 7.7212 7.7212 10.9895 10.9895 11.7314 11.7314 k = 0.5694-0.1684 0.4082 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6681 -20.6681 -20.6667 -20.6667 -8.8887 -8.8887 -0.2985 -0.2985 0.6767 0.6767 1.1868 1.1868 6.4946 6.4946 7.6423 7.6423 11.0687 11.0687 11.8520 11.8520 k = 0.5625-0.1804 0.4082 ( 4240 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6667 -20.6667 -8.8889 -8.8889 -0.3086 -0.3086 0.6977 0.6977 1.1923 1.1923 6.4468 6.4468 7.5705 7.5705 11.1443 11.1443 11.9754 11.9754 k = 0.5556-0.1925 0.4082 ( 4238 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6667 -20.6667 -8.8892 -8.8892 -0.3179 -0.3179 0.7162 0.7162 1.1996 1.1996 6.4014 6.4014 7.5061 7.5061 11.2156 11.2156 12.1012 12.1012 k = 0.5486-0.2045 0.4082 ( 4244 PWs) bands (ev): -48.8061 -48.8061 -20.8460 -20.8460 -20.6682 -20.6682 -20.6667 -20.6667 -8.8895 -8.8895 -0.3264 -0.3264 0.7319 0.7319 1.2081 1.2081 6.3590 6.3590 7.4495 7.4495 11.2817 11.2817 12.2291 12.2291 k = 0.5417-0.2165 0.4082 ( 4236 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6667 -20.6667 -8.8898 -8.8898 -0.3339 -0.3339 0.7451 0.7451 1.2174 1.2174 6.3203 6.3203 7.4008 7.4008 11.3416 11.3416 12.3588 12.3588 k = 0.5347-0.2285 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8900 -8.8900 -0.3403 -0.3403 0.7556 0.7556 1.2268 1.2268 6.2859 6.2859 7.3598 7.3598 11.3945 11.3945 12.4893 12.4893 k = 0.5278-0.2406 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8903 -8.8903 -0.3457 -0.3457 0.7639 0.7639 1.2356 1.2356 6.2567 6.2567 7.3265 7.3265 11.4393 11.4393 12.6189 12.6189 k = 0.5208-0.2526 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8905 -8.8905 -0.3499 -0.3499 0.7700 0.7700 1.2432 1.2432 6.2332 6.2332 7.3008 7.3008 11.4752 11.4752 12.7441 12.7441 k = 0.5139-0.2646 0.4082 ( 4228 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8906 -8.8906 -0.3530 -0.3530 0.7742 0.7742 1.2490 1.2490 6.2160 6.2160 7.2826 7.2826 11.5015 11.5015 12.8557 12.8557 k = 0.5069-0.2766 0.4082 ( 4232 PWs) bands (ev): -48.8061 -48.8061 -20.8459 -20.8459 -20.6682 -20.6682 -20.6666 -20.6666 -8.8907 -8.8907 -0.3548 -0.3548 0.7767 0.7767 1.2527 1.2527 6.2055 6.2055 7.2717 7.2717 11.5175 11.5175 12.9351 12.9351 k = 0.5000-0.2887 0.4082 ( 4200 PWs) bands (ev): -48.8060 -48.8060 -20.8458 -20.8458 -20.6681 -20.6681 -20.6665 -20.6665 -8.8908 -8.8908 -0.3554 -0.3554 0.7775 0.7775 1.2540 1.2540 6.2020 6.2020 7.2681 7.2681 11.5228 11.5228 12.9632 12.9632 Writing output data file NaI.save init_run : 0.23s CPU 0.38s WALL ( 1 calls) electrons : 48.23s CPU 49.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 48.23s CPU 49.17s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 328 calls) cegterg : 43.40s CPU 44.01s WALL ( 374 calls) Called by sum_band: Called by *egterg: h_psi : 30.86s CPU 31.39s WALL ( 5463 calls) s_psi : 0.62s CPU 0.58s WALL ( 5463 calls) g_psi : 0.10s CPU 0.08s WALL ( 4761 calls) cdiaghg : 12.37s CPU 12.58s WALL ( 5089 calls) cegterg:over : 1.14s CPU 1.16s WALL ( 4761 calls) cegterg:upda : 0.93s CPU 1.00s WALL ( 4761 calls) cegterg:last : 0.68s CPU 0.64s WALL ( 1022 calls) cdiaghg:chol : 0.62s CPU 0.68s WALL ( 5089 calls) cdiaghg:inve : 0.24s CPU 0.22s WALL ( 5089 calls) cdiaghg:para : 0.92s CPU 0.84s WALL ( 10178 calls) Called by h_psi: h_psi:vloc : 29.53s CPU 30.04s WALL ( 5463 calls) h_psi:vnl : 1.30s CPU 1.32s WALL ( 5463 calls) add_vuspsi : 0.62s CPU 0.68s WALL ( 5463 calls) General routines calbec : 0.66s CPU 0.63s WALL ( 5463 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.07s CPU 28.49s WALL ( 273832 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.18s WALL ( 656 calls) Parallel routines fft_scatter : 8.55s CPU 8.93s WALL ( 273855 calls) PWSCF : 0m56.84s CPU 1m13.10s WALL This run was terminated on: 11:19:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=