Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:53 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: ./Li2Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 59 16 1820 1820 265 Max 61 61 17 1823 1823 269 Sum 2149 2149 595 65547 65547 9577 bravais-lattice index = 14 lattice parameter (alat) = 8.6909 a.u. unit-cell volume = 464.1711 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.690892 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030581 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030581 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030581 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030581 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030581 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030581 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030581 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030581 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030581 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030581 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030581 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030581 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030581 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030581 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030581 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030581 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030581 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030581 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030581 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030581 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030581 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030581 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030581 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030581 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030581 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030581 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030581 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030581 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030581 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030581 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030581 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030581 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030581 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030581 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030581 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030581 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030581 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030581 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030581 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030581 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030581 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030581 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030581 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030581 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030581 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030581 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030581 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030581 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030581 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030581 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030581 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030581 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030581 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030581 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030581 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030581 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030581 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030581 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030581 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030581 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030581 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030581 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030581 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030581 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030581 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030581 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030581 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030581 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030581 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030581 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030581 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030581 k( 76) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030581 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030581 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030581 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030581 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030581 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030581 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030581 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030581 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030581 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030581 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030581 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030581 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030581 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030581 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030581 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030581 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030581 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030581 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030581 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030581 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030581 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030581 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030581 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030581 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030581 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030581 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030581 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030581 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030581 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030581 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030581 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030581 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030581 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030581 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030581 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030581 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030581 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030581 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030581 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030581 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030581 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030581 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030581 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030581 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030581 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030581 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030581 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030581 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030581 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030581 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030581 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030581 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030581 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030581 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030581 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030581 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030581 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030581 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030581 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030581 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030581 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030581 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030581 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030581 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030581 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030581 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030581 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030581 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030581 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0030581 k( 151) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0030581 k( 152) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0030581 k( 153) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0030581 k( 154) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0030581 k( 155) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0030581 k( 156) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0030581 k( 157) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0030581 k( 158) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0030581 k( 159) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0030581 k( 160) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0030581 k( 161) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0030581 k( 162) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0030581 k( 163) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0030581 k( 164) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0030581 k( 165) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0030581 k( 166) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0030581 k( 167) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0030581 k( 168) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0030581 k( 169) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0030581 k( 170) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0030581 k( 171) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0030581 k( 172) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0030581 k( 173) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0030581 k( 174) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0030581 k( 175) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0030581 k( 176) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0030581 k( 177) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0030581 k( 178) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0030581 k( 179) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0030581 k( 180) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0030581 k( 181) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0030581 k( 182) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0030581 k( 183) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0030581 k( 184) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0030581 k( 185) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0030581 k( 186) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0030581 k( 187) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0030581 k( 188) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0030581 k( 189) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0030581 k( 190) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0030581 k( 191) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 193) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030581 k( 194) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030581 k( 195) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030581 k( 196) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030581 k( 197) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030581 k( 198) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030581 k( 199) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030581 k( 200) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030581 k( 201) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030581 k( 202) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030581 k( 203) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030581 k( 204) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030581 k( 205) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030581 k( 206) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030581 k( 207) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030581 k( 208) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030581 k( 209) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030581 k( 210) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030581 k( 211) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030581 k( 212) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030581 k( 213) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030581 k( 214) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030581 k( 215) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030581 k( 216) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0030581 k( 217) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030581 k( 218) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030581 k( 219) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030581 k( 220) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030581 k( 221) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030581 k( 222) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 224) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030581 k( 225) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030581 k( 226) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030581 k( 227) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030581 k( 228) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030581 k( 229) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030581 k( 230) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030581 k( 231) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030581 k( 232) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030581 k( 233) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030581 k( 234) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030581 k( 235) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030581 k( 236) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030581 k( 237) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030581 k( 238) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030581 k( 239) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030581 k( 240) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030581 k( 241) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030581 k( 242) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030581 k( 243) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030581 k( 244) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030581 k( 245) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030581 k( 246) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030581 k( 247) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030581 k( 248) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030581 k( 249) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030581 k( 250) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030581 k( 251) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030581 k( 252) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030581 k( 253) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030581 k( 254) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030581 k( 255) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030581 k( 256) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030581 k( 257) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030581 k( 258) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030581 k( 259) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030581 k( 260) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030581 k( 261) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030581 k( 262) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030581 k( 263) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030581 k( 264) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030581 k( 265) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030581 k( 266) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030581 k( 267) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030581 k( 268) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030581 k( 269) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030581 k( 270) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030581 k( 271) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030581 k( 272) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030581 k( 273) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030581 k( 274) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030581 k( 275) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030581 k( 276) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030581 k( 277) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 279) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030581 k( 280) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030581 k( 281) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030581 k( 282) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030581 k( 283) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030581 k( 284) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030581 k( 285) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030581 k( 286) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030581 k( 287) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030581 k( 288) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030581 k( 289) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030581 k( 290) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030581 k( 291) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030581 k( 292) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030581 k( 293) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030581 k( 294) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030581 k( 295) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030581 k( 296) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030581 k( 297) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030581 k( 298) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030581 k( 299) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030581 k( 300) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030581 k( 301) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030581 k( 302) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030581 k( 303) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030581 k( 304) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030581 k( 305) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030581 k( 306) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030581 k( 307) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030581 k( 308) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 309) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 310) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030581 k( 311) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030581 k( 312) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030581 k( 313) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030581 k( 314) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030581 k( 315) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030581 k( 316) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030581 k( 317) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030581 k( 318) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030581 k( 319) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030581 k( 320) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030581 k( 321) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030581 k( 322) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030581 k( 323) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030581 k( 324) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030581 k( 325) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030581 k( 326) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030581 k( 327) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 -0.0000000 0.0102041), wk = 0.0030581 k( 3) = ( 0.0204082 -0.0000000 0.0204082), wk = 0.0030581 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030581 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030581 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030581 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030581 k( 8) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0030581 k( 9) = ( 0.0816327 -0.0000000 0.0816326), wk = 0.0030581 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030581 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030581 k( 12) = ( 0.1122449 0.0000000 0.1122449), wk = 0.0030581 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030581 k( 14) = ( 0.1326531 -0.0000000 0.1326531), wk = 0.0030581 k( 15) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0030581 k( 16) = ( 0.1530612 -0.0000000 0.1530612), wk = 0.0030581 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030581 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030581 k( 19) = ( 0.1836735 -0.0000000 0.1836735), wk = 0.0030581 k( 20) = ( 0.1938776 -0.0000000 0.1938776), wk = 0.0030581 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030581 k( 22) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0030581 k( 23) = ( 0.2244898 0.0000000 0.2244898), wk = 0.0030581 k( 24) = ( 0.2346939 -0.0000000 0.2346939), wk = 0.0030581 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030581 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030581 k( 27) = ( 0.2653061 -0.0000000 0.2653061), wk = 0.0030581 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030581 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030581 k( 30) = ( 0.2959184 -0.0000000 0.2959184), wk = 0.0030581 k( 31) = ( 0.3061224 -0.0000000 0.3061224), wk = 0.0030581 k( 32) = ( 0.3163265 -0.0000000 0.3163265), wk = 0.0030581 k( 33) = ( 0.3265306 -0.0000000 0.3265306), wk = 0.0030581 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030581 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030581 k( 36) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0030581 k( 37) = ( 0.3673469 -0.0000000 0.3673469), wk = 0.0030581 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030581 k( 39) = ( 0.3877551 -0.0000000 0.3877551), wk = 0.0030581 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030581 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030581 k( 42) = ( 0.4183674 -0.0000000 0.4183673), wk = 0.0030581 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030581 k( 44) = ( 0.4387755 -0.0000000 0.4387755), wk = 0.0030581 k( 45) = ( 0.4489796 -0.0000000 0.4489796), wk = 0.0030581 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030581 k( 47) = ( 0.4693878 -0.0000000 0.4693878), wk = 0.0030581 k( 48) = ( 0.4795918 -0.0000000 0.4795918), wk = 0.0030581 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030581 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030581 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030581 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030581 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030581 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030581 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030581 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030581 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030581 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030581 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030581 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030581 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030581 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030581 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030581 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030581 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030581 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030581 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030581 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030581 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030581 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030581 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030581 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030581 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030581 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030581 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030581 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030581 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030581 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030581 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030581 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030581 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030581 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030581 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030581 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030581 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030581 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030581 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030581 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030581 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030581 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030581 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030581 k( 98) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030581 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030581 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030581 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030581 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030581 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030581 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030581 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030581 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030581 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030581 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030581 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030581 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030581 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030581 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030581 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030581 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030581 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030581 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030581 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030581 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030581 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030581 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030581 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030581 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030581 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030581 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030581 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030581 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030581 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030581 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030581 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030581 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030581 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030581 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030581 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030581 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030581 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030581 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030581 k( 137) = ( 0.0793269 0.0793269 0.1586538), wk = 0.0030581 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030581 k( 139) = ( 0.0649038 0.0649038 0.1298077), wk = 0.0030581 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030581 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030581 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030581 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030581 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030581 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030581 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030581 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0030581 k( 151) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0030581 k( 152) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0030581 k( 153) = ( 0.0476191 0.0476191 0.0476190), wk = 0.0030581 k( 154) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0030581 k( 155) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0030581 k( 156) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0030581 k( 157) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0030581 k( 158) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0030581 k( 159) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0030581 k( 160) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0030581 k( 161) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0030581 k( 162) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0030581 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030581 k( 164) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0030581 k( 165) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0030581 k( 166) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0030581 k( 167) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0030581 k( 168) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0030581 k( 169) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0030581 k( 170) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 171) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0030581 k( 172) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0030581 k( 173) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0030581 k( 174) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0030581 k( 175) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0030581 k( 176) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0030581 k( 177) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 178) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0030581 k( 179) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0030581 k( 180) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0030581 k( 181) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0030581 k( 182) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0030581 k( 183) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0030581 k( 184) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0030581 k( 185) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0030581 k( 186) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0030581 k( 187) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0030581 k( 188) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0030581 k( 189) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0030581 k( 190) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0030581 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030581 k( 194) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030581 k( 195) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030581 k( 196) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030581 k( 197) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030581 k( 198) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030581 k( 199) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030581 k( 200) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030581 k( 201) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030581 k( 202) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030581 k( 203) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030581 k( 204) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030581 k( 205) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030581 k( 206) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030581 k( 207) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030581 k( 208) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030581 k( 209) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030581 k( 210) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030581 k( 211) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030581 k( 212) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030581 k( 213) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030581 k( 214) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030581 k( 215) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030581 k( 216) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030581 k( 217) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030581 k( 218) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030581 k( 219) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030581 k( 220) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030581 k( 221) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030581 k( 222) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 224) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030581 k( 225) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030581 k( 226) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030581 k( 227) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030581 k( 228) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030581 k( 229) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030581 k( 230) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030581 k( 231) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030581 k( 232) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030581 k( 233) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030581 k( 234) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030581 k( 235) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030581 k( 236) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030581 k( 237) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030581 k( 238) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030581 k( 239) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030581 k( 240) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030581 k( 241) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 243) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030581 k( 244) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030581 k( 245) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030581 k( 246) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030581 k( 247) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030581 k( 248) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030581 k( 249) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030581 k( 250) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030581 k( 251) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030581 k( 252) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030581 k( 253) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030581 k( 254) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030581 k( 255) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030581 k( 256) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030581 k( 257) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030581 k( 258) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030581 k( 259) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030581 k( 260) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030581 k( 261) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030581 k( 262) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030581 k( 263) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030581 k( 264) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030581 k( 265) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030581 k( 266) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030581 k( 267) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030581 k( 268) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030581 k( 269) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030581 k( 270) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030581 k( 271) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030581 k( 272) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030581 k( 273) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030581 k( 274) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030581 k( 275) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030581 k( 276) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030581 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030581 k( 280) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030581 k( 281) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030581 k( 282) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030581 k( 283) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030581 k( 284) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030581 k( 285) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030581 k( 286) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030581 k( 287) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030581 k( 288) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030581 k( 289) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030581 k( 290) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030581 k( 291) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030581 k( 292) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030581 k( 293) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030581 k( 294) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030581 k( 295) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030581 k( 296) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030581 k( 297) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030581 k( 298) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030581 k( 299) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030581 k( 300) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030581 k( 301) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030581 k( 302) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030581 k( 303) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030581 k( 304) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030581 k( 305) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030581 k( 306) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030581 k( 307) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030581 k( 308) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 309) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 310) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030581 k( 311) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030581 k( 312) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030581 k( 313) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030581 k( 314) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030581 k( 315) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030581 k( 316) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030581 k( 317) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030581 k( 318) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030581 k( 319) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030581 k( 320) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030581 k( 321) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030581 k( 322) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030581 k( 323) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030581 k( 324) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030581 k( 325) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030581 k( 326) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030581 k( 327) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 Dense grid: 65547 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 466, 20) NL pseudopotentials 0.22 Mb ( 233, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1821) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 466, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.04 Mb ( 62, 2, 20) The potential is recalculated from file : ./Li2Te.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 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 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.6 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.1 secs Computing kpt #: 25 total cpu time spent up to now is 6.3 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.4 secs Computing kpt #: 31 total cpu time spent up to now is 7.6 secs Computing kpt #: 32 total cpu time spent up to now is 7.8 secs Computing kpt #: 33 total cpu time spent up to now is 8.1 secs Computing kpt #: 34 total cpu time spent up to now is 8.3 secs Computing kpt #: 35 total cpu time spent up to now is 8.5 secs Computing kpt #: 36 total cpu time spent up to now is 8.8 secs Computing kpt #: 37 total cpu time spent up to now is 9.0 secs Computing kpt #: 38 total cpu time spent up to now is 9.3 secs Computing kpt #: 39 total cpu time spent up to now is 9.5 secs Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 10.0 secs Computing kpt #: 42 total cpu time spent up to now is 10.2 secs Computing kpt #: 43 total cpu time spent up to now is 10.5 secs Computing kpt #: 44 total cpu time spent up to now is 10.7 secs Computing kpt #: 45 total cpu time spent up to now is 11.0 secs Computing kpt #: 46 total cpu time spent up to now is 11.3 secs Computing kpt #: 47 total cpu time spent up to now is 11.5 secs Computing kpt #: 48 total cpu time spent up to now is 11.8 secs Computing kpt #: 49 total cpu time spent up to now is 12.1 secs Computing kpt #: 50 total cpu time spent up to now is 12.4 secs Computing kpt #: 51 total cpu time spent up to now is 12.6 secs Computing kpt #: 52 total cpu time spent up to now is 12.9 secs Computing kpt #: 53 total cpu time spent up to now is 13.2 secs Computing kpt #: 54 total cpu time spent up to now is 13.5 secs Computing kpt #: 55 total cpu time spent up to now is 13.8 secs Computing kpt #: 56 total cpu time spent up to now is 14.1 secs Computing kpt #: 57 total cpu time spent up to now is 14.4 secs Computing kpt #: 58 total cpu time spent up to now is 14.6 secs Computing kpt #: 59 total cpu time spent up to now is 14.8 secs Computing kpt #: 60 total cpu time spent up to now is 15.1 secs Computing kpt #: 61 total cpu time spent up to now is 15.3 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.7 secs Computing kpt #: 64 total cpu time spent up to now is 15.9 secs Computing kpt #: 65 total cpu time spent up to now is 16.1 secs Computing kpt #: 66 total cpu time spent up to now is 16.3 secs Computing kpt #: 67 total cpu time spent up to now is 16.5 secs Computing kpt #: 68 total cpu time spent up to now is 16.8 secs Computing kpt #: 69 total cpu time spent up to now is 17.0 secs Computing kpt #: 70 total cpu time spent up to now is 17.2 secs Computing kpt #: 71 total cpu time spent up to now is 17.4 secs Computing kpt #: 72 total cpu time spent up to now is 17.7 secs Computing kpt #: 73 total cpu time spent up to now is 17.9 secs Computing kpt #: 74 total cpu time spent up to now is 18.1 secs Computing kpt #: 75 total cpu time spent up to now is 18.4 secs Computing kpt #: 76 total cpu time spent up to now is 18.6 secs Computing kpt #: 77 total cpu time spent up to now is 18.9 secs Computing kpt #: 78 total cpu time spent up to now is 19.1 secs Computing kpt #: 79 total cpu time spent up to now is 19.3 secs Computing kpt #: 80 total cpu time spent up to now is 19.5 secs Computing kpt #: 81 total cpu time spent up to now is 19.8 secs Computing kpt #: 82 total cpu time spent up to now is 20.0 secs Computing kpt #: 83 total cpu time spent up to now is 20.2 secs Computing kpt #: 84 total cpu time spent up to now is 20.4 secs Computing kpt #: 85 total cpu time spent up to now is 20.6 secs Computing kpt #: 86 total cpu time spent up to now is 20.8 secs Computing kpt #: 87 total cpu time spent up to now is 21.1 secs Computing kpt #: 88 total cpu time spent up to now is 21.3 secs Computing kpt #: 89 total cpu time spent up to now is 21.5 secs Computing kpt #: 90 total cpu time spent up to now is 21.8 secs Computing kpt #: 91 total cpu time spent up to now is 22.0 secs Computing kpt #: 92 total cpu time spent up to now is 22.2 secs Computing kpt #: 93 total cpu time spent up to now is 22.5 secs Computing kpt #: 94 total cpu time spent up to now is 22.7 secs Computing kpt #: 95 total cpu time spent up to now is 23.0 secs Computing kpt #: 96 total cpu time spent up to now is 23.2 secs Computing kpt #: 97 total cpu time spent up to now is 23.5 secs Computing kpt #: 98 total cpu time spent up to now is 23.7 secs Computing kpt #: 99 total cpu time spent up to now is 23.9 secs Computing kpt #: 100 total cpu time spent up to now is 24.2 secs Computing kpt #: 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up to now is 28.2 secs Computing kpt #: 117 total cpu time spent up to now is 28.4 secs Computing kpt #: 118 total cpu time spent up to now is 28.6 secs Computing kpt #: 119 total cpu time spent up to now is 28.9 secs Computing kpt #: 120 total cpu time spent up to now is 29.1 secs Computing kpt #: 121 total cpu time spent up to now is 29.3 secs Computing kpt #: 122 total cpu time spent up to now is 29.5 secs Computing kpt #: 123 total cpu time spent up to now is 29.7 secs Computing kpt #: 124 total cpu time spent up to now is 29.9 secs Computing kpt #: 125 total cpu time spent up to now is 30.1 secs Computing kpt #: 126 total cpu time spent up to now is 30.3 secs Computing kpt #: 127 total cpu time spent up to now is 30.6 secs Computing kpt #: 128 total cpu time spent up to now is 30.8 secs Computing kpt #: 129 total cpu time spent up to now is 31.0 secs Computing kpt #: 130 total cpu time spent up to now is 31.2 secs Computing kpt #: 131 total cpu time spent up to now is 31.4 secs Computing kpt #: 132 total cpu time spent up to now is 31.6 secs Computing kpt #: 133 total cpu time spent up to now is 31.8 secs Computing kpt #: 134 total cpu time spent up to now is 32.0 secs Computing kpt #: 135 total cpu time spent up to now is 32.2 secs Computing kpt #: 136 total cpu time spent up to now is 32.4 secs Computing kpt #: 137 total cpu time spent up to now is 32.6 secs Computing kpt #: 138 total cpu time spent up to now is 32.8 secs Computing kpt #: 139 total cpu time spent up to now is 33.0 secs Computing kpt #: 140 total cpu time spent up to now is 33.2 secs Computing kpt #: 141 total cpu time spent up to now is 33.3 secs Computing kpt #: 142 total cpu time spent up to now is 33.5 secs Computing kpt #: 143 total cpu time spent up to now is 33.7 secs Computing kpt #: 144 total cpu time spent up to now is 33.9 secs Computing kpt #: 145 total cpu time spent up to now is 34.0 secs Computing kpt #: 146 total cpu time spent up to now is 34.2 secs Computing kpt #: 147 total cpu time spent up to now is 34.4 secs Computing kpt #: 148 total cpu time spent up to now is 34.6 secs Computing kpt #: 149 total cpu time spent up to now is 34.7 secs Computing kpt #: 150 total cpu time spent up to now is 34.9 secs Computing kpt #: 151 total cpu time spent up to now is 35.1 secs Computing kpt #: 152 total cpu time spent up to now is 35.2 secs Computing kpt #: 153 total cpu time spent up to now is 35.4 secs Computing kpt #: 154 total cpu time spent up to now is 35.6 secs Computing kpt #: 155 total cpu time spent up to now is 35.8 secs Computing kpt #: 156 total cpu time spent up to now is 36.0 secs Computing kpt #: 157 total cpu time spent up to now is 36.1 secs Computing kpt #: 158 total cpu time spent up to now is 36.3 secs Computing kpt #: 159 total cpu time spent up to now is 36.5 secs Computing kpt #: 160 total cpu time spent up to now is 36.7 secs Computing kpt #: 161 total cpu time spent up to now is 36.9 secs Computing kpt #: 162 total cpu time spent up to now is 37.1 secs Computing kpt #: 163 total cpu time spent up to now is 37.3 secs Computing kpt #: 164 total cpu time spent up to now is 37.5 secs Computing kpt #: 165 total cpu time spent up to now is 37.7 secs Computing kpt #: 166 total cpu time spent up to now is 37.9 secs Computing kpt #: 167 total cpu time spent up to now is 38.1 secs Computing kpt #: 168 total cpu time spent up to now is 38.3 secs Computing kpt #: 169 total cpu time spent up to now is 38.5 secs Computing kpt #: 170 total cpu time spent up to now is 38.8 secs Computing kpt #: 171 total cpu time spent up to now is 39.0 secs Computing kpt #: 172 total cpu time spent up to now is 39.2 secs Computing kpt #: 173 total cpu time spent up to now is 39.4 secs Computing kpt #: 174 total cpu time spent up to now is 39.6 secs Computing kpt #: 175 total cpu time spent up to now is 39.8 secs Computing kpt #: 176 total cpu time spent up to now is 40.0 secs Computing kpt #: 177 total cpu time spent up to now is 40.3 secs Computing kpt #: 178 total cpu time spent up to now is 40.5 secs Computing kpt #: 179 total cpu time spent up to now is 40.7 secs Computing kpt #: 180 total cpu time spent up to now is 40.9 secs Computing kpt #: 181 total cpu time spent up to now is 41.1 secs Computing kpt #: 182 total cpu time spent up to now is 41.3 secs Computing kpt #: 183 total cpu time spent up to now is 41.5 secs Computing kpt #: 184 total cpu time spent up to now is 41.7 secs Computing kpt #: 185 total cpu time spent up to now is 41.9 secs Computing kpt #: 186 total cpu time spent up to now is 42.2 secs Computing kpt #: 187 total cpu time spent up to now is 42.4 secs Computing kpt #: 188 total cpu time spent up to now is 42.6 secs Computing kpt #: 189 total cpu time spent up to now is 42.8 secs Computing kpt #: 190 total cpu time spent up to now is 43.0 secs Computing kpt #: 191 total cpu time spent up to now is 43.2 secs Computing kpt #: 192 total cpu time spent up to now is 43.4 secs Computing kpt #: 193 total cpu time spent up to now is 43.6 secs Computing kpt #: 194 total cpu time spent up to now is 43.8 secs Computing kpt #: 195 total cpu time spent up to now is 44.1 secs Computing kpt #: 196 total cpu time spent up to now is 44.3 secs Computing kpt #: 197 total cpu time spent up to now is 44.5 secs Computing kpt #: 198 total cpu time spent up to now is 44.7 secs Computing kpt #: 199 total cpu time spent up to now is 44.9 secs Computing kpt #: 200 total cpu time spent up to now is 45.1 secs Computing kpt #: 201 total cpu time spent up to now is 45.4 secs Computing kpt #: 202 total cpu time spent up to now is 45.6 secs Computing kpt #: 203 total cpu time spent up to now is 45.8 secs Computing kpt #: 204 total cpu time spent up to now is 46.1 secs Computing kpt #: 205 total cpu time spent up to now is 46.3 secs Computing kpt #: 206 total cpu time spent up to now is 46.5 secs Computing kpt #: 207 total cpu time spent up to now is 46.8 secs Computing kpt #: 208 total cpu time spent up to now is 47.0 secs Computing kpt #: 209 total cpu time spent up to now is 47.2 secs Computing kpt #: 210 total cpu time spent up to now is 47.5 secs Computing kpt #: 211 total cpu time spent up to now is 47.7 secs Computing kpt #: 212 total cpu time spent up to now is 47.9 secs Computing kpt #: 213 total cpu time spent up to now is 48.2 secs Computing kpt #: 214 total cpu time spent up to now is 48.4 secs Computing kpt #: 215 total cpu time spent up to now is 48.7 secs Computing kpt #: 216 total cpu time spent up to now is 48.9 secs Computing kpt #: 217 total cpu time spent up to now is 49.1 secs Computing kpt #: 218 total cpu time spent up to now is 49.4 secs Computing kpt #: 219 total cpu time spent up to now is 49.6 secs Computing kpt #: 220 total cpu time spent up to now is 49.9 secs Computing kpt #: 221 total cpu time spent up to now is 50.1 secs Computing kpt #: 222 total cpu time spent up to now is 50.3 secs Computing kpt #: 223 total cpu time spent up to now is 50.6 secs Computing kpt #: 224 total cpu time spent up to now is 50.8 secs Computing kpt #: 225 total cpu time spent up to now is 51.1 secs Computing kpt #: 226 total cpu time spent up to now is 51.3 secs Computing kpt #: 227 total cpu time spent up to now is 51.6 secs Computing kpt #: 228 total cpu time spent up to now is 51.8 secs Computing kpt #: 229 total cpu time spent up to now is 52.0 secs Computing kpt #: 230 total cpu time spent up to now is 52.3 secs Computing kpt #: 231 total cpu time spent up to now is 52.5 secs Computing kpt #: 232 total cpu time spent up to now is 52.7 secs Computing kpt #: 233 total cpu time spent up to now is 52.9 secs Computing kpt #: 234 total cpu time spent up to now is 53.1 secs Computing kpt #: 235 total cpu time spent up to now is 53.4 secs Computing kpt #: 236 total cpu time spent up to now is 53.6 secs Computing kpt #: 237 total cpu time spent up to now is 53.8 secs Computing kpt #: 238 total cpu time spent up to now is 54.0 secs Computing kpt #: 239 total cpu time spent up to now is 54.2 secs Computing kpt #: 240 total cpu time spent up to now is 54.4 secs Computing kpt #: 241 total cpu time spent up to now is 54.6 secs Computing kpt #: 242 total cpu time spent up to now is 54.8 secs Computing kpt #: 243 total cpu time spent up to now is 55.0 secs Computing kpt #: 244 total cpu time spent up to now is 55.2 secs Computing kpt #: 245 total cpu time spent up to now is 55.4 secs Computing kpt #: 246 total cpu time spent up to now is 55.6 secs Computing kpt #: 247 total cpu time spent up to now is 55.8 secs Computing kpt #: 248 total cpu time spent up to now is 56.0 secs Computing kpt #: 249 total cpu time spent up to now is 56.3 secs Computing kpt #: 250 total cpu time spent up to now is 56.5 secs Computing kpt #: 251 total cpu time spent up to now is 56.7 secs Computing kpt #: 252 total cpu time spent up to now is 56.9 secs Computing kpt #: 253 total cpu time spent up to now is 57.2 secs Computing kpt #: 254 total cpu time spent up to now is 57.4 secs Computing kpt #: 255 total cpu time spent up to now is 57.7 secs Computing kpt #: 256 total cpu time spent up to now is 58.0 secs Computing kpt #: 257 total cpu time spent up to now is 58.2 secs Computing kpt #: 258 total cpu time spent up to now is 58.5 secs Computing kpt #: 259 total cpu time spent up to now is 58.7 secs Computing kpt #: 260 total cpu time spent up to now is 59.0 secs Computing kpt #: 261 total cpu time spent up to now is 59.2 secs Computing kpt #: 262 total cpu time spent up to now is 59.4 secs Computing kpt #: 263 total cpu time spent up to now is 59.6 secs Computing kpt #: 264 total cpu time spent up to now is 59.9 secs Computing kpt #: 265 total cpu time spent up to now is 60.1 secs Computing kpt #: 266 total cpu time spent up to now is 60.3 secs Computing kpt #: 267 total cpu time spent up to now is 60.5 secs Computing kpt #: 268 total cpu time spent up to now is 60.8 secs Computing kpt #: 269 total cpu time spent up to now is 61.0 secs Computing kpt #: 270 total cpu time spent up to now is 61.2 secs Computing kpt #: 271 total cpu time spent up to now is 61.4 secs Computing kpt #: 272 total cpu time spent up to now is 61.6 secs Computing kpt #: 273 total cpu time spent up to now is 61.8 secs Computing kpt #: 274 total cpu time spent up to now is 62.0 secs Computing kpt #: 275 total cpu time spent up to now is 62.3 secs Computing kpt #: 276 total cpu time spent up to now is 62.8 secs Computing kpt #: 277 total cpu time spent up to now is 63.0 secs Computing kpt #: 278 total cpu time spent up to now is 63.2 secs Computing kpt #: 279 total cpu time spent up to now is 63.4 secs Computing kpt #: 280 total cpu time spent up to now is 63.7 secs Computing kpt #: 281 total cpu time spent up to now is 63.9 secs Computing kpt #: 282 total cpu time spent up to now is 64.1 secs Computing kpt #: 283 total cpu time spent up to now is 64.3 secs Computing kpt #: 284 total cpu time spent up to now is 64.5 secs Computing kpt #: 285 total cpu time spent up to now is 64.7 secs Computing kpt #: 286 total cpu time spent up to now is 64.9 secs Computing kpt #: 287 total cpu time spent up to now is 65.2 secs Computing kpt #: 288 total cpu time spent up to now is 65.4 secs Computing kpt #: 289 total cpu time spent up to now is 65.6 secs Computing kpt #: 290 total cpu time spent up to now is 65.8 secs Computing kpt #: 291 total cpu time spent up to now is 66.1 secs Computing kpt #: 292 total cpu time spent up to now is 66.3 secs Computing kpt #: 293 total cpu time spent up to now is 66.5 secs Computing kpt #: 294 total cpu time spent up to now is 66.8 secs Computing kpt #: 295 total cpu time spent up to now is 67.0 secs Computing kpt #: 296 total cpu time spent up to now is 67.2 secs Computing kpt #: 297 total cpu time spent up to now is 68.2 secs Computing kpt #: 298 total cpu time spent up to now is 68.5 secs Computing kpt #: 299 total cpu time spent up to now is 68.7 secs Computing kpt #: 300 total cpu time spent up to now is 68.9 secs Computing kpt #: 301 total cpu time spent up to now is 69.2 secs Computing kpt #: 302 total cpu time spent up to now is 69.4 secs Computing kpt #: 303 total cpu time spent up to now is 69.7 secs Computing kpt #: 304 total cpu time spent up to now is 69.9 secs Computing kpt #: 305 total cpu time spent up to now is 70.1 secs Computing kpt #: 306 total cpu time spent up to now is 70.4 secs Computing kpt #: 307 total cpu time spent up to now is 70.6 secs Computing kpt #: 308 total cpu time spent up to now is 70.9 secs Computing kpt #: 309 total cpu time spent up to now is 71.1 secs Computing kpt #: 310 total cpu time spent up to now is 71.4 secs Computing kpt #: 311 total cpu time spent up to now is 71.6 secs Computing kpt #: 312 total cpu time spent up to now is 71.8 secs Computing kpt #: 313 total cpu time spent up to now is 72.1 secs Computing kpt #: 314 total cpu time spent up to now is 72.3 secs Computing kpt #: 315 total cpu time spent up to now is 72.6 secs Computing kpt #: 316 total cpu time spent up to now is 72.9 secs Computing kpt #: 317 total cpu time spent up to now is 73.1 secs Computing kpt #: 318 total cpu time spent up to now is 73.4 secs Computing kpt #: 319 total cpu time spent up to now is 73.6 secs Computing kpt #: 320 total cpu time spent up to now is 73.9 secs Computing kpt #: 321 total cpu time spent up to now is 74.2 secs Computing kpt #: 322 total cpu time spent up to now is 74.5 secs Computing kpt #: 323 total cpu time spent up to now is 74.8 secs Computing kpt #: 324 total cpu time spent up to now is 75.1 secs Computing kpt #: 325 total cpu time spent up to now is 75.4 secs Computing kpt #: 326 total cpu time spent up to now is 75.6 secs Computing kpt #: 327 total cpu time spent up to now is 75.9 secs ethr = 8.33E-08, avg # of iterations = 14.8 total cpu time spent up to now is 75.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5980 -7.5980 1.8066 1.8066 2.6551 2.6551 2.6551 2.6551 5.5422 5.5422 6.7905 6.7905 6.7905 6.7905 6.8127 6.8127 k = 0.0102-0.0059 0.0083 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5975 -7.5975 1.8040 1.8040 2.6506 2.6506 2.6526 2.6526 5.5481 5.5481 6.7918 6.7918 6.7941 6.7941 6.8156 6.8156 k = 0.0204-0.0118 0.0167 ( 8147 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5960 -7.5960 1.7963 1.7963 2.6370 2.6370 2.6449 2.6449 5.5657 5.5657 6.7943 6.7943 6.8050 6.8050 6.8256 6.8256 k = 0.0306-0.0177 0.0250 ( 8151 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5935 -7.5935 1.7834 1.7834 2.6150 2.6150 2.6323 2.6323 5.5944 5.5944 6.7964 6.7964 6.8231 6.8231 6.8444 6.8444 k = 0.0408-0.0236 0.0333 ( 8159 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5899 -7.5899 1.7656 1.7656 2.5850 2.5850 2.6149 2.6149 5.6334 5.6334 6.7981 6.7981 6.8483 6.8483 6.8717 6.8717 k = 0.0510-0.0295 0.0417 ( 8183 PWs) bands (ev): -42.9983 -42.9983 -42.9892 -42.9892 -7.5854 -7.5854 1.7429 1.7429 2.5479 2.5479 2.5929 2.5929 5.6816 5.6816 6.7995 6.7995 6.8803 6.8803 6.9071 6.9071 k = 0.0612-0.0353 0.0500 ( 8175 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5799 -7.5799 1.7156 1.7156 2.5047 2.5047 2.5667 2.5667 5.7378 5.7378 6.8009 6.8009 6.9190 6.9190 6.9499 6.9499 k = 0.0714-0.0412 0.0583 ( 8167 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5735 -7.5735 1.6838 1.6838 2.4562 2.4562 2.5365 2.5365 5.8005 5.8005 6.8024 6.8024 6.9641 6.9641 6.9999 6.9999 k = 0.0816-0.0471 0.0667 ( 8184 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5661 -7.5661 1.6479 1.6479 2.4034 2.4034 2.5028 2.5028 5.8680 5.8680 6.8041 6.8041 7.0154 7.0154 7.0564 7.0564 k = 0.0918-0.0530 0.0750 ( 8172 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5577 -7.5577 1.6081 1.6081 2.3472 2.3472 2.4658 2.4658 5.9388 5.9388 6.8059 6.8059 7.0724 7.0724 7.1192 7.1192 k = 0.1020-0.0589 0.0833 ( 8168 PWs) bands (ev): -42.9980 -42.9980 -42.9894 -42.9894 -7.5485 -7.5485 1.5647 1.5647 2.2884 2.2884 2.4261 2.4261 6.0110 6.0110 6.8078 6.8078 7.1349 7.1349 7.1879 7.1879 k = 0.1122-0.0648 0.0916 ( 8164 PWs) bands (ev): -42.9979 -42.9979 -42.9894 -42.9894 -7.5384 -7.5384 1.5180 1.5180 2.2277 2.2277 2.3838 2.3838 6.0826 6.0826 6.8099 6.8099 7.2026 7.2026 7.2619 7.2619 k = 0.1224-0.0707 0.1000 ( 8160 PWs) bands (ev): -42.9979 -42.9979 -42.9895 -42.9895 -7.5275 -7.5275 1.4682 1.4682 2.1658 2.1658 2.3395 2.3395 6.1515 6.1515 6.8121 6.8121 7.2751 7.2751 7.3409 7.3409 k = 0.1327-0.0766 0.1083 ( 8160 PWs) bands (ev): -42.9978 -42.9978 -42.9895 -42.9895 -7.5157 -7.5157 1.4158 1.4158 2.1031 2.1031 2.2935 2.2935 6.2155 6.2155 6.8144 6.8144 7.3520 7.3520 7.4246 7.4246 k = 0.1429-0.0825 0.1166 ( 8160 PWs) bands (ev): -42.9977 -42.9977 -42.9896 -42.9896 -7.5032 -7.5032 1.3611 1.3611 2.0403 2.0403 2.2461 2.2461 6.2719 6.2719 6.8169 6.8169 7.4330 7.4330 7.5125 7.5125 k = 0.1531-0.0884 0.1250 ( 8164 PWs) bands (ev): -42.9976 -42.9976 -42.9897 -42.9897 -7.4900 -7.4900 1.3043 1.3043 1.9776 1.9776 2.1976 2.1976 6.3186 6.3186 6.8195 6.8195 7.5176 7.5176 7.6043 7.6043 k = 0.1633-0.0943 0.1333 ( 8168 PWs) bands (ev): -42.9976 -42.9976 -42.9898 -42.9898 -7.4760 -7.4760 1.2458 1.2458 1.9154 1.9154 2.1483 2.1483 6.3531 6.3531 6.8221 6.8221 7.6057 7.6057 7.6997 7.6997 k = 0.1735-0.1002 0.1416 ( 8176 PWs) bands (ev): -42.9975 -42.9975 -42.9899 -42.9899 -7.4614 -7.4614 1.1860 1.1860 1.8539 1.8539 2.0985 2.0985 6.3736 6.3736 6.8249 6.8249 7.6968 7.6968 7.7985 7.7985 k = 0.1837-0.1060 0.1500 ( 8188 PWs) bands (ev): -42.9974 -42.9974 -42.9899 -42.9899 -7.4462 -7.4462 1.1251 1.1251 1.7934 1.7934 2.0484 2.0484 6.3790 6.3790 6.8277 6.8277 7.7907 7.7907 7.9003 7.9003 k = 0.1939-0.1119 0.1583 ( 8176 PWs) bands (ev): -42.9973 -42.9973 -42.9900 -42.9900 -7.4305 -7.4305 1.0635 1.0635 1.7340 1.7340 1.9984 1.9984 6.3689 6.3689 6.8306 6.8306 7.8873 7.8873 8.0048 8.0048 k = 0.2041-0.1178 0.1666 ( 8172 PWs) bands (ev): -42.9972 -42.9972 -42.9901 -42.9901 -7.4143 -7.4143 1.0014 1.0014 1.6759 1.6759 1.9486 1.9486 6.3441 6.3441 6.8336 6.8336 7.9864 7.9864 8.1120 8.1120 k = 0.2143-0.1237 0.1750 ( 8188 PWs) bands (ev): -42.9971 -42.9971 -42.9902 -42.9902 -7.3976 -7.3976 0.9392 0.9392 1.6191 1.6191 1.8991 1.8991 6.3060 6.3060 6.8365 6.8365 8.0880 8.0880 8.2215 8.2215 k = 0.2245-0.1296 0.1833 ( 8180 PWs) bands (ev): -42.9970 -42.9970 -42.9903 -42.9903 -7.3806 -7.3806 0.8771 0.8771 1.5639 1.5639 1.8502 1.8502 6.2564 6.2564 6.8395 6.8395 8.1919 8.1919 8.3332 8.3332 k = 0.2347-0.1355 0.1916 ( 8192 PWs) bands (ev): -42.9969 -42.9969 -42.9904 -42.9904 -7.3632 -7.3632 0.8154 0.8154 1.5102 1.5102 1.8021 1.8021 6.1975 6.1975 6.8425 6.8425 8.2982 8.2982 8.4470 8.4470 k = 0.2449-0.1414 0.2000 ( 8184 PWs) bands (ev): -42.9968 -42.9968 -42.9905 -42.9905 -7.3456 -7.3456 0.7542 0.7542 1.4581 1.4581 1.7549 1.7549 6.1315 6.1315 6.8455 6.8455 8.4068 8.4068 8.5627 8.5627 k = 0.2551-0.1473 0.2083 ( 8180 PWs) bands (ev): -42.9967 -42.9967 -42.9906 -42.9906 -7.3278 -7.3278 0.6940 0.6940 1.4077 1.4077 1.7087 1.7087 6.0601 6.0601 6.8485 6.8485 8.5175 8.5175 8.6802 8.6802 k = 0.2653-0.1532 0.2166 ( 8180 PWs) bands (ev): -42.9966 -42.9966 -42.9906 -42.9906 -7.3100 -7.3100 0.6347 0.6347 1.3590 1.3590 1.6637 1.6637 5.9851 5.9851 6.8515 6.8515 8.6303 8.6303 8.7994 8.7994 k = 0.2755-0.1591 0.2250 ( 8184 PWs) bands (ev): -42.9965 -42.9965 -42.9907 -42.9907 -7.2920 -7.2920 0.5767 0.5767 1.3121 1.3121 1.6199 1.6199 5.9080 5.9080 6.8544 6.8544 8.7451 8.7451 8.9202 8.9202 k = 0.2857-0.1650 0.2333 ( 8188 PWs) bands (ev): -42.9964 -42.9964 -42.9908 -42.9908 -7.2741 -7.2741 0.5200 0.5200 1.2670 1.2670 1.5776 1.5776 5.8299 5.8299 6.8573 6.8573 8.8617 8.8617 9.0425 9.0425 k = 0.2959-0.1708 0.2416 ( 8188 PWs) bands (ev): -42.9963 -42.9963 -42.9909 -42.9909 -7.2563 -7.2563 0.4650 0.4650 1.2238 1.2238 1.5366 1.5366 5.7519 5.7519 6.8601 6.8601 8.9801 8.9801 9.1663 9.1663 k = 0.3061-0.1767 0.2499 ( 8172 PWs) bands (ev): -42.9962 -42.9962 -42.9910 -42.9910 -7.2387 -7.2387 0.4117 0.4117 1.1824 1.1824 1.4973 1.4973 5.6747 5.6747 6.8628 6.8628 9.1003 9.1003 9.2916 9.2916 k = 0.3163-0.1826 0.2583 ( 8172 PWs) bands (ev): -42.9961 -42.9961 -42.9911 -42.9911 -7.2214 -7.2214 0.3602 0.3602 1.1430 1.1430 1.4595 1.4595 5.5990 5.5990 6.8655 6.8655 9.2220 9.2220 9.4183 9.4183 k = 0.3265-0.1885 0.2666 ( 8188 PWs) bands (ev): -42.9960 -42.9960 -42.9912 -42.9912 -7.2044 -7.2044 0.3107 0.3107 1.1055 1.1055 1.4235 1.4235 5.5255 5.5255 6.8681 6.8681 9.3453 9.3453 9.5464 9.5464 k = 0.3367-0.1944 0.2749 ( 8192 PWs) bands (ev): -42.9959 -42.9959 -42.9912 -42.9912 -7.1879 -7.1879 0.2634 0.2634 1.0700 1.0700 1.3892 1.3892 5.4545 5.4545 6.8705 6.8705 9.4700 9.4700 9.6759 9.6759 k = 0.3469-0.2003 0.2833 ( 8184 PWs) bands (ev): -42.9958 -42.9958 -42.9913 -42.9913 -7.1719 -7.1719 0.2184 0.2184 1.0366 1.0366 1.3568 1.3568 5.3865 5.3865 6.8729 6.8729 9.5961 9.5961 9.8067 9.8067 k = 0.3571-0.2062 0.2916 ( 8192 PWs) bands (ev): -42.9957 -42.9957 -42.9914 -42.9914 -7.1564 -7.1564 0.1757 0.1757 1.0051 1.0051 1.3262 1.3262 5.3218 5.3218 6.8751 6.8751 9.7235 9.7235 9.9388 9.9388 k = 0.3673-0.2121 0.2999 ( 8184 PWs) bands (ev): -42.9956 -42.9956 -42.9915 -42.9915 -7.1416 -7.1416 0.1354 0.1354 0.9757 0.9757 1.2976 1.2976 5.2606 5.2606 6.8772 6.8772 9.8521 9.8521 10.0722 10.0722 k = 0.3776-0.2180 0.3083 ( 8192 PWs) bands (ev): -42.9956 -42.9956 -42.9915 -42.9915 -7.1275 -7.1275 0.0978 0.0978 0.9484 0.9484 1.2709 1.2709 5.2033 5.2033 6.8792 6.8792 9.9818 9.9818 10.2069 10.2069 k = 0.3878-0.2239 0.3166 ( 8192 PWs) bands (ev): -42.9955 -42.9955 -42.9916 -42.9916 -7.1143 -7.1143 0.0628 0.0628 0.9232 0.9232 1.2462 1.2462 5.1499 5.1499 6.8811 6.8811 10.1125 10.1125 10.3428 10.3428 k = 0.3980-0.2298 0.3249 ( 8208 PWs) bands (ev): -42.9954 -42.9954 -42.9917 -42.9917 -7.1020 -7.1020 0.0305 0.0305 0.9002 0.9002 1.2236 1.2236 5.1008 5.1008 6.8828 6.8828 10.2439 10.2439 10.4799 10.4799 k = 0.4082-0.2357 0.3333 ( 8196 PWs) bands (ev): -42.9954 -42.9954 -42.9917 -42.9917 -7.0905 -7.0905 0.0011 0.0011 0.8793 0.8793 1.2030 1.2030 5.0559 5.0559 6.8843 6.8843 10.3757 10.3757 10.6182 10.6182 k = 0.4184-0.2415 0.3416 ( 8196 PWs) bands (ev): -42.9953 -42.9953 -42.9918 -42.9918 -7.0802 -7.0802 -0.0254 -0.0254 0.8605 0.8605 1.1846 1.1846 5.0154 5.0154 6.8857 6.8857 10.5077 10.5077 10.7575 10.7575 k = 0.4286-0.2474 0.3499 ( 8216 PWs) bands (ev): -42.9953 -42.9953 -42.9918 -42.9918 -7.0708 -7.0708 -0.0490 -0.0490 0.8439 0.8439 1.1682 1.1682 4.9795 4.9795 6.8870 6.8870 10.6392 10.6392 10.8976 10.8976 k = 0.4388-0.2533 0.3583 ( 8208 PWs) bands (ev): -42.9952 -42.9952 -42.9918 -42.9918 -7.0627 -7.0627 -0.0696 -0.0696 0.8295 0.8295 1.1540 1.1540 4.9483 4.9483 6.8881 6.8881 10.7694 10.7694 11.0382 11.0382 k = 0.4490-0.2592 0.3666 ( 8200 PWs) bands (ev): -42.9952 -42.9952 -42.9919 -42.9919 -7.0557 -7.0557 -0.0870 -0.0870 0.8173 0.8173 1.1420 1.1420 4.9217 4.9217 6.8890 6.8890 10.8968 10.8968 11.1788 11.1788 k = 0.4592-0.2651 0.3749 ( 8200 PWs) bands (ev): -42.9952 -42.9952 -42.9919 -42.9919 -7.0499 -7.0499 -0.1014 -0.1014 0.8073 0.8073 1.1321 1.1321 4.8998 4.8998 6.8898 6.8898 11.0192 11.0192 11.3184 11.3184 k = 0.4694-0.2710 0.3833 ( 8196 PWs) bands (ev): -42.9951 -42.9951 -42.9919 -42.9919 -7.0453 -7.0453 -0.1126 -0.1126 0.7995 0.7995 1.1244 1.1244 4.8828 4.8828 6.8904 6.8904 11.1325 11.1325 11.4550 11.4550 k = 0.4796-0.2769 0.3916 ( 8204 PWs) bands (ev): -42.9951 -42.9951 -42.9919 -42.9919 -7.0421 -7.0421 -0.1206 -0.1206 0.7940 0.7940 1.1189 1.1189 4.8706 4.8706 6.8908 6.8908 11.2295 11.2295 11.5834 11.5834 k = 0.4898-0.2828 0.3999 ( 8216 PWs) bands (ev): -42.9951 -42.9951 -42.9919 -42.9919 -7.0401 -7.0401 -0.1255 -0.1255 0.7906 0.7906 1.1156 1.1156 4.8633 4.8633 6.8911 6.8911 11.2983 11.2983 11.6897 11.6897 k = 0.5000-0.2887 0.4082 ( 8232 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0394 -7.0394 -0.1271 -0.1271 0.7895 0.7895 1.1145 1.1145 4.8609 4.8609 6.8911 6.8911 11.3239 11.3239 11.7365 11.7365 k = 0.5000-0.2887 0.4082 ( 8232 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0394 -7.0394 -0.1271 -0.1271 0.7895 0.7895 1.1145 1.1145 4.8609 4.8609 6.8911 6.8911 11.3239 11.3239 11.7365 11.7365 k = 0.5000-0.2771 0.4164 ( 8212 PWs) bands (ev): -42.9951 -42.9951 -42.9919 -42.9919 -7.0394 -7.0394 -0.1265 -0.1265 0.7885 0.7885 1.1131 1.1131 4.8657 4.8657 6.8945 6.8945 11.3147 11.3147 11.7255 11.7255 k = 0.5000-0.2656 0.4246 ( 8208 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0393 -7.0393 -0.1247 -0.1247 0.7854 0.7854 1.1089 1.1089 4.8802 4.8802 6.9046 6.9046 11.2848 11.2848 11.6970 11.6970 k = 0.5000-0.2540 0.4327 ( 8200 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0392 -7.0392 -0.1218 -0.1218 0.7803 0.7803 1.1020 1.1020 4.9041 4.9041 6.9213 6.9213 11.2284 11.2284 11.6619 11.6619 k = 0.5000-0.2425 0.4409 ( 8204 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0390 -7.0390 -0.1178 -0.1178 0.7733 0.7733 1.0926 1.0926 4.9375 4.9375 6.9447 6.9447 11.1408 11.1408 11.6301 11.6301 k = 0.5000-0.2309 0.4491 ( 8204 PWs) bands (ev): -42.9950 -42.9950 -42.9920 -42.9920 -7.0387 -7.0387 -0.1126 -0.1126 0.7645 0.7645 1.0807 1.0807 4.9800 4.9800 6.9747 6.9747 11.0234 11.0234 11.6006 11.6006 k = 0.5000-0.2194 0.4572 ( 8208 PWs) bands (ev): -42.9950 -42.9950 -42.9921 -42.9921 -7.0384 -7.0384 -0.1063 -0.1063 0.7542 0.7542 1.0665 1.0665 5.0313 5.0313 7.0110 7.0110 10.8823 10.8823 11.5424 11.5424 k = 0.5000-0.2078 0.4654 ( 8200 PWs) bands (ev): -42.9950 -42.9950 -42.9921 -42.9921 -7.0381 -7.0381 -0.0990 -0.0990 0.7425 0.7425 1.0504 1.0504 5.0912 5.0912 7.0538 7.0538 10.7241 10.7241 11.4230 11.4230 k = 0.5000-0.1963 0.4736 ( 8188 PWs) bands (ev): -42.9949 -42.9949 -42.9921 -42.9921 -7.0377 -7.0377 -0.0908 -0.0908 0.7296 0.7296 1.0325 1.0325 5.1593 5.1593 7.1027 7.1027 10.5540 10.5540 11.2789 11.2789 k = 0.5000-0.1848 0.4817 ( 8194 PWs) bands (ev): -42.9949 -42.9949 -42.9922 -42.9922 -7.0373 -7.0373 -0.0816 -0.0816 0.7157 0.7157 1.0130 1.0130 5.2352 5.2352 7.1577 7.1577 10.3759 10.3759 11.1269 11.1269 k = 0.5000-0.1732 0.4899 ( 8190 PWs) bands (ev): -42.9948 -42.9948 -42.9922 -42.9922 -7.0368 -7.0368 -0.0716 -0.0716 0.7012 0.7012 0.9922 0.9922 5.3186 5.3186 7.2187 7.2187 10.1925 10.1925 10.9713 10.9713 k = 0.5000-0.1617 0.4981 ( 8196 PWs) bands (ev): -42.9947 -42.9947 -42.9923 -42.9923 -7.0363 -7.0363 -0.0608 -0.0608 0.6863 0.6863 0.9705 0.9705 5.4090 5.4090 7.2854 7.2854 10.0058 10.0058 10.8140 10.8140 k = 0.5000-0.1501 0.5062 ( 8196 PWs) bands (ev): -42.9947 -42.9947 -42.9924 -42.9924 -7.0359 -7.0359 -0.0494 -0.0494 0.6712 0.6712 0.9480 0.9480 5.5061 5.5061 7.3577 7.3577 9.8173 9.8173 10.6560 10.6560 k = 0.5000-0.1386 0.5144 ( 8196 PWs) bands (ev): -42.9946 -42.9946 -42.9924 -42.9924 -7.0354 -7.0354 -0.0374 -0.0374 0.6562 0.6562 0.9252 0.9252 5.6093 5.6093 7.4354 7.4354 9.6281 9.6281 10.4981 10.4981 k = 0.5000-0.1270 0.5226 ( 8196 PWs) bands (ev): -42.9945 -42.9945 -42.9925 -42.9925 -7.0349 -7.0349 -0.0251 -0.0251 0.6415 0.6415 0.9021 0.9021 5.7183 5.7183 7.5184 7.5184 9.4392 9.4392 10.3406 10.3406 k = 0.5000-0.1155 0.5307 ( 8204 PWs) bands (ev): -42.9945 -42.9945 -42.9926 -42.9926 -7.0345 -7.0345 -0.0126 -0.0126 0.6273 0.6273 0.8793 0.8793 5.8326 5.8326 7.6065 7.6065 9.2515 9.2515 10.1841 10.1841 k = 0.5000-0.1039 0.5389 ( 8202 PWs) bands (ev): -42.9944 -42.9944 -42.9927 -42.9927 -7.0340 -7.0340 -0.0001 -0.0001 0.6140 0.6140 0.8570 0.8570 5.9515 5.9515 7.6994 7.6994 9.0657 9.0657 10.0290 10.0290 k = 0.5000-0.0924 0.5471 ( 8202 PWs) bands (ev): -42.9943 -42.9943 -42.9928 -42.9928 -7.0336 -7.0336 0.0122 0.0122 0.6015 0.6015 0.8355 0.8355 6.0746 6.0746 7.7971 7.7971 8.8827 8.8827 9.8754 9.8754 k = 0.5000-0.0808 0.5552 ( 8210 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0332 -7.0332 0.0241 0.0241 0.5903 0.5903 0.8151 0.8151 6.2008 6.2008 7.8993 7.8993 8.7034 8.7034 9.7237 9.7237 k = 0.5000-0.0693 0.5634 ( 8204 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0329 -7.0329 0.0352 0.0352 0.5803 0.5803 0.7964 0.7964 6.3292 6.3292 8.0058 8.0058 8.5291 8.5291 9.5742 9.5742 k = 0.5000-0.0577 0.5715 ( 8192 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0326 -7.0326 0.0453 0.0453 0.5717 0.5717 0.7796 0.7796 6.4580 6.4580 8.1160 8.1160 8.3620 8.3620 9.4269 9.4269 k = 0.5000-0.0462 0.5797 ( 8192 PWs) bands (ev): -42.9939 -42.9939 -42.9931 -42.9931 -7.0323 -7.0323 0.0542 0.0542 0.5646 0.5646 0.7652 0.7652 6.5847 6.5847 8.1931 8.1931 8.2412 8.2412 9.2822 9.2822 k = 0.5000-0.0346 0.5879 ( 8194 PWs) bands (ev): -42.9938 -42.9938 -42.9932 -42.9932 -7.0321 -7.0321 0.0614 0.0614 0.5590 0.5590 0.7535 0.7535 6.7046 6.7046 8.0559 8.0559 8.3526 8.3526 9.1401 9.1401 k = 0.5000-0.0231 0.5960 ( 8190 PWs) bands (ev): -42.9937 -42.9937 -42.9933 -42.9933 -7.0320 -7.0320 0.0668 0.0668 0.5550 0.5550 0.7448 0.7448 6.8095 6.8095 7.9337 7.9337 8.4746 8.4746 9.0010 9.0010 k = 0.5000-0.0115 0.6042 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9934 -42.9934 -7.0319 -7.0319 0.0701 0.0701 0.5526 0.5526 0.7395 0.7395 6.8855 6.8855 7.8472 7.8472 8.6003 8.6003 8.8652 8.8652 k = 0.5000 0.0000 0.6124 ( 8188 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0318 -7.0318 0.0712 0.0712 0.5518 0.5518 0.7377 0.7377 6.9142 6.9142 7.8150 7.8150 8.7146 8.7146 8.7476 8.7476 k = 0.5000 0.0000 0.6124 ( 8188 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0318 -7.0318 0.0712 0.0712 0.5518 0.5518 0.7377 0.7377 6.9142 6.9142 7.8150 7.8150 8.7146 8.7146 8.7476 8.7476 k = 0.4931 0.0120 0.6124 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0320 -7.0320 0.0701 0.0701 0.5498 0.5498 0.7429 0.7429 6.8994 6.8994 7.8285 7.8285 8.6446 8.6446 8.8247 8.8247 k = 0.4861 0.0241 0.6124 ( 8187 PWs) bands (ev): -42.9936 -42.9936 -42.9934 -42.9934 -7.0324 -7.0324 0.0669 0.0669 0.5432 0.5432 0.7584 0.7584 6.8563 6.8563 7.8680 7.8680 8.5727 8.5727 8.9173 8.9173 k = 0.4792 0.0361 0.6124 ( 8195 PWs) bands (ev): -42.9937 -42.9937 -42.9933 -42.9933 -7.0331 -7.0331 0.0620 0.0620 0.5328 0.5328 0.7828 0.7828 6.7904 6.7904 7.9290 7.9290 8.5124 8.5124 9.0118 9.0118 k = 0.4722 0.0481 0.6124 ( 8203 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0339 -7.0339 0.0559 0.0559 0.5201 0.5201 0.8141 0.8141 6.7083 6.7083 8.0042 8.0042 8.4647 8.4647 9.1076 9.1076 k = 0.4653 0.0601 0.6124 ( 8206 PWs) bands (ev): -42.9938 -42.9938 -42.9932 -42.9932 -7.0349 -7.0349 0.0490 0.0490 0.5062 0.5062 0.8500 0.8500 6.6164 6.6164 8.0838 8.0838 8.4336 8.4336 9.2045 9.2045 k = 0.4583 0.0722 0.6124 ( 8207 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0360 -7.0360 0.0416 0.0416 0.4919 0.4919 0.8891 0.8891 6.5195 6.5195 8.1524 8.1524 8.4300 8.4300 9.3025 9.3025 k = 0.4514 0.0842 0.6124 ( 8205 PWs) bands (ev): -42.9939 -42.9939 -42.9931 -42.9931 -7.0371 -7.0371 0.0340 0.0340 0.4779 0.4779 0.9300 0.9300 6.4213 6.4213 8.1893 8.1893 8.4715 8.4715 9.4014 9.4014 k = 0.4444 0.0962 0.6124 ( 8212 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0383 -7.0383 0.0264 0.0264 0.4646 0.4646 0.9714 0.9714 6.3246 6.3246 8.1939 8.1939 8.5565 8.5565 9.5011 9.5011 k = 0.4375 0.1083 0.6124 ( 8189 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0395 -7.0395 0.0191 0.0191 0.4522 0.4522 1.0125 1.0125 6.2314 6.2314 8.1830 8.1830 8.6660 8.6660 9.6015 9.6015 k = 0.4306 0.1203 0.6124 ( 8193 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0407 -7.0407 0.0123 0.0123 0.4408 0.4408 1.0522 1.0522 6.1437 6.1437 8.1676 8.1676 8.7882 8.7882 9.7023 9.7023 k = 0.4236 0.1323 0.6124 ( 8197 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0418 -7.0418 0.0059 0.0059 0.4305 0.4305 1.0898 1.0898 6.0628 6.0628 8.1517 8.1517 8.9176 8.9176 9.8034 9.8034 k = 0.4167 0.1443 0.6124 ( 8189 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0428 -7.0428 0.0002 0.0002 0.4215 0.4215 1.1243 1.1243 5.9900 5.9900 8.1371 8.1371 9.0518 9.0518 9.9043 9.9043 k = 0.4097 0.1564 0.6124 ( 8193 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0436 -7.0436 -0.0047 -0.0047 0.4139 0.4139 1.1550 1.1550 5.9265 5.9265 8.1244 8.1244 9.1890 9.1890 10.0046 10.0046 k = 0.4028 0.1684 0.6124 ( 8197 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0444 -7.0444 -0.0088 -0.0088 0.4075 0.4075 1.1813 1.1813 5.8732 5.8732 8.1138 8.1138 9.3279 9.3279 10.1031 10.1031 k = 0.3958 0.1804 0.6124 ( 8191 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0450 -7.0450 -0.0121 -0.0121 0.4026 0.4026 1.2024 1.2024 5.8308 5.8308 8.1055 8.1055 9.4663 9.4663 10.1969 10.1969 k = 0.3889 0.1925 0.6124 ( 8191 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0454 -7.0454 -0.0144 -0.0144 0.3990 0.3990 1.2178 1.2178 5.8001 5.8001 8.0996 8.0996 9.6003 9.6003 10.2581 10.2581 k = 0.3819 0.2045 0.6124 ( 8192 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0457 -7.0457 -0.0159 -0.0159 0.3969 0.3969 1.2273 1.2273 5.7815 5.7815 8.0960 8.0960 9.7172 9.7172 10.1743 10.1743 k = 0.3750 0.2165 0.6124 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.3750 0.2165 0.6124 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.3678 0.2123 0.6006 ( 8188 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0484 -7.0484 -0.0188 -0.0188 0.3847 0.3847 1.2577 1.2577 5.8395 5.8395 8.2400 8.2400 9.6647 9.6647 10.0142 10.0142 k = 0.3606 0.2082 0.5888 ( 8196 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0516 -7.0516 -0.0250 -0.0250 0.3808 0.3808 1.2864 1.2864 5.9023 5.9023 8.3880 8.3880 9.5629 9.5629 9.9113 9.9113 k = 0.3534 0.2040 0.5770 ( 8196 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0552 -7.0552 -0.0344 -0.0344 0.3842 0.3842 1.3165 1.3165 5.9639 5.9639 8.5333 8.5333 9.4731 9.4731 9.8114 9.8114 k = 0.3462 0.1999 0.5653 ( 8204 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0595 -7.0595 -0.0460 -0.0460 0.3944 0.3944 1.3480 1.3480 6.0244 6.0244 8.6648 8.6648 9.4063 9.4063 9.7146 9.7146 k = 0.3389 0.1957 0.5535 ( 8216 PWs) bands (ev): -42.9936 -42.9936 -42.9934 -42.9934 -7.0645 -7.0645 -0.0586 -0.0586 0.4105 0.4105 1.3806 1.3806 6.0837 6.0837 8.7594 8.7594 9.3851 9.3851 9.6211 9.6211 k = 0.3317 0.1915 0.5417 ( 8216 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0701 -7.0701 -0.0712 -0.0712 0.4314 0.4314 1.4142 1.4142 6.1421 6.1421 8.7901 8.7901 9.4363 9.4363 9.5313 9.5313 k = 0.3245 0.1874 0.5299 ( 8216 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.0764 -7.0764 -0.0826 -0.0826 0.4565 0.4565 1.4489 1.4489 6.1997 6.1997 8.7595 8.7595 9.4446 9.4446 9.5388 9.5388 k = 0.3173 0.1832 0.5182 ( 8204 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0833 -7.0833 -0.0922 -0.0922 0.4850 0.4850 1.4843 1.4843 6.2565 6.2565 8.6941 8.6941 9.3622 9.3622 9.4230 9.4230 k = 0.3101 0.1790 0.5064 ( 8212 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0911 -7.0911 -0.0993 -0.0993 0.5165 0.5165 1.5205 1.5205 6.3125 6.3125 8.6131 8.6131 9.2832 9.2832 9.3089 9.3089 k = 0.3029 0.1749 0.4946 ( 8214 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0995 -7.0995 -0.1034 -0.1034 0.5506 0.5506 1.5573 1.5573 6.3677 6.3677 8.5257 8.5257 9.1941 9.1941 9.2113 9.2113 k = 0.2957 0.1707 0.4828 ( 8214 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.1087 -7.1087 -0.1041 -0.1041 0.5871 0.5871 1.5946 1.5946 6.4221 6.4221 8.4360 8.4360 9.0849 9.0849 9.1403 9.1403 k = 0.2885 0.1665 0.4711 ( 8208 PWs) bands (ev): -42.9944 -42.9944 -42.9927 -42.9927 -7.1187 -7.1187 -0.1011 -0.1011 0.6255 0.6255 1.6323 1.6323 6.4756 6.4756 8.3464 8.3464 8.9772 8.9772 9.0744 9.0744 k = 0.2812 0.1624 0.4593 ( 8200 PWs) bands (ev): -42.9945 -42.9945 -42.9926 -42.9926 -7.1294 -7.1294 -0.0943 -0.0943 0.6659 0.6659 1.6703 1.6703 6.5279 6.5279 8.2581 8.2581 8.8717 8.8717 9.0131 9.0131 k = 0.2740 0.1582 0.4475 ( 8204 PWs) bands (ev): -42.9946 -42.9946 -42.9925 -42.9925 -7.1407 -7.1407 -0.0834 -0.0834 0.7080 0.7080 1.7084 1.7084 6.5787 6.5787 8.1722 8.1722 8.7685 8.7685 8.9561 8.9561 k = 0.2668 0.1541 0.4357 ( 8214 PWs) bands (ev): -42.9948 -42.9948 -42.9924 -42.9924 -7.1528 -7.1528 -0.0684 -0.0684 0.7517 0.7517 1.7466 1.7466 6.6277 6.6277 8.0894 8.0894 8.6678 8.6678 8.9033 8.9033 k = 0.2596 0.1499 0.4240 ( 8206 PWs) bands (ev): -42.9949 -42.9949 -42.9922 -42.9922 -7.1656 -7.1656 -0.0491 -0.0491 0.7969 0.7969 1.7848 1.7848 6.6743 6.6743 8.0104 8.0104 8.5696 8.5696 8.8541 8.8541 k = 0.2524 0.1457 0.4122 ( 8210 PWs) bands (ev): -42.9951 -42.9951 -42.9921 -42.9921 -7.1789 -7.1789 -0.0256 -0.0256 0.8435 0.8435 1.8227 1.8227 6.7178 6.7178 7.9360 7.9360 8.4738 8.4738 8.8070 8.8070 k = 0.2452 0.1416 0.4004 ( 8210 PWs) bands (ev): -42.9952 -42.9952 -42.9920 -42.9920 -7.1929 -7.1929 0.0022 0.0022 0.8914 0.8914 1.8604 1.8604 6.7572 6.7572 7.8672 7.8672 8.3805 8.3805 8.7582 8.7582 k = 0.2380 0.1374 0.3886 ( 8196 PWs) bands (ev): -42.9954 -42.9954 -42.9918 -42.9918 -7.2074 -7.2074 0.0343 0.0343 0.9405 0.9405 1.8977 1.8977 6.7914 6.7914 7.8051 7.8051 8.2898 8.2898 8.7004 8.7004 k = 0.2308 0.1332 0.3768 ( 8194 PWs) bands (ev): -42.9955 -42.9955 -42.9917 -42.9917 -7.2224 -7.2224 0.0706 0.0706 0.9907 0.9907 1.9344 1.9344 6.8190 6.8190 7.7509 7.7509 8.2017 8.2017 8.6292 8.6292 k = 0.2236 0.1291 0.3651 ( 8190 PWs) bands (ev): -42.9957 -42.9957 -42.9915 -42.9915 -7.2378 -7.2378 0.1111 0.1111 1.0420 1.0420 1.9706 1.9706 6.8383 6.8383 7.7059 7.7059 8.1161 8.1161 8.5489 8.5489 k = 0.2163 0.1249 0.3533 ( 8202 PWs) bands (ev): -42.9958 -42.9958 -42.9914 -42.9914 -7.2536 -7.2536 0.1557 0.1557 1.0943 1.0943 2.0061 2.0061 6.8479 6.8479 7.6712 7.6712 8.0332 8.0332 8.4649 8.4649 k = 0.2091 0.1207 0.3415 ( 8198 PWs) bands (ev): -42.9959 -42.9959 -42.9913 -42.9913 -7.2697 -7.2697 0.2043 0.2043 1.1475 1.1475 2.0409 2.0409 6.8469 6.8469 7.6474 7.6474 7.9528 7.9528 8.3801 8.3801 k = 0.2019 0.1166 0.3297 ( 8202 PWs) bands (ev): -42.9961 -42.9961 -42.9911 -42.9911 -7.2861 -7.2861 0.2567 0.2567 1.2015 1.2015 2.0748 2.0748 6.8351 6.8351 7.6342 7.6342 7.8752 7.8752 8.2956 8.2956 k = 0.1947 0.1124 0.3180 ( 8188 PWs) bands (ev): -42.9962 -42.9962 -42.9910 -42.9910 -7.3026 -7.3026 0.3128 0.3128 1.2562 1.2562 2.1079 2.1079 6.8132 6.8132 7.6299 7.6299 7.8002 7.8002 8.2120 8.2120 k = 0.1875 0.1083 0.3062 ( 8184 PWs) bands (ev): -42.9964 -42.9964 -42.9909 -42.9909 -7.3193 -7.3193 0.3726 0.3726 1.3115 1.3115 2.1401 2.1401 6.7827 6.7827 7.6323 7.6323 7.7282 7.7282 8.1299 8.1299 k = 0.1803 0.1041 0.2944 ( 8184 PWs) bands (ev): -42.9965 -42.9965 -42.9908 -42.9908 -7.3360 -7.3360 0.4356 0.4356 1.3674 1.3674 2.1713 2.1713 6.7454 6.7454 7.6359 7.6359 7.6614 7.6614 8.0497 8.0497 k = 0.1731 0.0999 0.2826 ( 8176 PWs) bands (ev): -42.9966 -42.9966 -42.9906 -42.9906 -7.3527 -7.3527 0.5018 0.5018 1.4237 1.4237 2.2015 2.2015 6.7029 6.7029 7.5890 7.5890 7.6489 7.6489 7.9718 7.9718 k = 0.1659 0.0958 0.2709 ( 8188 PWs) bands (ev): -42.9967 -42.9967 -42.9905 -42.9905 -7.3693 -7.3693 0.5709 0.5709 1.4805 1.4805 2.2309 2.2309 6.6569 6.6569 7.5254 7.5254 7.6533 7.6533 7.8973 7.8973 k = 0.1587 0.0916 0.2591 ( 8180 PWs) bands (ev): -42.9969 -42.9969 -42.9904 -42.9904 -7.3858 -7.3858 0.6426 0.6426 1.5375 1.5375 2.2592 2.2592 6.6082 6.6082 7.4638 7.4638 7.6515 7.6515 7.8280 7.8280 k = 0.1514 0.0874 0.2473 ( 8178 PWs) bands (ev): -42.9970 -42.9970 -42.9903 -42.9903 -7.4020 -7.4020 0.7166 0.7166 1.5948 1.5948 2.2867 2.2867 6.5578 6.5578 7.4049 7.4049 7.6368 7.6368 7.7684 7.7684 k = 0.1442 0.0833 0.2355 ( 8180 PWs) bands (ev): -42.9971 -42.9971 -42.9902 -42.9902 -7.4180 -7.4180 0.7924 0.7924 1.6523 1.6523 2.3132 2.3132 6.5063 6.5063 7.3487 7.3487 7.6020 7.6020 7.7238 7.7238 k = 0.1370 0.0791 0.2238 ( 8174 PWs) bands (ev): -42.9972 -42.9972 -42.9901 -42.9901 -7.4336 -7.4336 0.8697 0.8697 1.7099 1.7099 2.3390 2.3390 6.4540 6.4540 7.2951 7.2951 7.5496 7.5496 7.6905 7.6905 k = 0.1298 0.0749 0.2120 ( 8174 PWs) bands (ev): -42.9973 -42.9973 -42.9900 -42.9900 -7.4487 -7.4487 0.9479 0.9479 1.7677 1.7677 2.3640 2.3640 6.4011 6.4011 7.2442 7.2442 7.4891 7.4891 7.6577 7.6577 k = 0.1226 0.0708 0.2002 ( 8154 PWs) bands (ev): -42.9974 -42.9974 -42.9899 -42.9899 -7.4634 -7.4634 1.0265 1.0265 1.8256 1.8256 2.3883 2.3883 6.3478 6.3478 7.1960 7.1960 7.4265 7.4265 7.6194 7.6194 k = 0.1154 0.0666 0.1884 ( 8154 PWs) bands (ev): -42.9975 -42.9975 -42.9898 -42.9898 -7.4776 -7.4776 1.1049 1.1049 1.8837 1.8837 2.4119 2.4119 6.2939 6.2939 7.1506 7.1506 7.3642 7.3642 7.5732 7.5732 k = 0.1082 0.0625 0.1766 ( 8144 PWs) bands (ev): -42.9976 -42.9976 -42.9897 -42.9897 -7.4912 -7.4912 1.1824 1.1824 1.9420 1.9420 2.4349 2.4349 6.2395 6.2395 7.1079 7.1079 7.3033 7.3033 7.5190 7.5190 k = 0.1010 0.0583 0.1649 ( 8148 PWs) bands (ev): -42.9977 -42.9977 -42.9896 -42.9896 -7.5042 -7.5042 1.2581 1.2581 2.0008 2.0008 2.4573 2.4573 6.1844 6.1844 7.0679 7.0679 7.2445 7.2445 7.4578 7.4578 k = 0.0938 0.0541 0.1531 ( 8146 PWs) bands (ev): -42.9978 -42.9978 -42.9896 -42.9896 -7.5165 -7.5165 1.3312 1.3312 2.0600 2.0600 2.4792 2.4792 6.1285 6.1285 7.0307 7.0307 7.1882 7.1882 7.3912 7.3912 k = 0.0865 0.0500 0.1413 ( 8146 PWs) bands (ev): -42.9978 -42.9978 -42.9895 -42.9895 -7.5280 -7.5280 1.4008 1.4008 2.1198 2.1198 2.5005 2.5005 6.0718 6.0718 6.9961 6.9961 7.1346 7.1346 7.3212 7.3212 k = 0.0793 0.0458 0.1295 ( 8154 PWs) bands (ev): -42.9979 -42.9979 -42.9894 -42.9894 -7.5388 -7.5388 1.4663 1.4663 2.1800 2.1800 2.5211 2.5211 6.0141 6.0141 6.9643 6.9643 7.0840 7.0840 7.2501 7.2501 k = 0.0721 0.0416 0.1178 ( 8164 PWs) bands (ev): -42.9980 -42.9980 -42.9894 -42.9894 -7.5488 -7.5488 1.5267 1.5267 2.2406 2.2406 2.5410 2.5410 5.9556 5.9556 6.9353 6.9353 7.0368 7.0368 7.1799 7.1799 k = 0.0649 0.0375 0.1060 ( 8170 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5579 -7.5579 1.5816 1.5816 2.3010 2.3010 2.5600 2.5600 5.8968 5.8968 6.9089 6.9089 6.9931 6.9931 7.1126 7.1126 k = 0.0577 0.0333 0.0942 ( 8174 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5662 -7.5662 1.6305 1.6305 2.3607 2.3607 2.5779 2.5779 5.8383 5.8383 6.8853 6.8853 6.9531 6.9531 7.0499 7.0499 k = 0.0505 0.0291 0.0824 ( 8172 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5735 -7.5735 1.6731 1.6731 2.4187 2.4187 2.5945 2.5945 5.7810 5.7810 6.8643 6.8643 6.9172 6.9172 6.9931 6.9931 k = 0.0433 0.0250 0.0707 ( 8172 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5800 -7.5800 1.7096 1.7096 2.4736 2.4736 2.6096 2.6096 5.7263 5.7263 6.8460 6.8460 6.8855 6.8855 6.9432 6.9432 k = 0.0361 0.0208 0.0589 ( 8166 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5854 -7.5854 1.7399 1.7399 2.5240 2.5240 2.6229 2.6229 5.6756 5.6756 6.8303 6.8303 6.8581 6.8581 6.9009 6.9009 k = 0.0288 0.0167 0.0471 ( 8170 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5899 -7.5899 1.7643 1.7643 2.5684 2.5684 2.6341 2.6341 5.6307 5.6307 6.8171 6.8171 6.8352 6.8352 6.8668 6.8668 k = 0.0216 0.0125 0.0353 ( 8164 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5935 -7.5935 1.7830 1.7830 2.6050 2.6050 2.6432 2.6432 5.5935 5.5935 6.8063 6.8063 6.8167 6.8167 6.8414 6.8414 k = 0.0144 0.0083 0.0236 ( 8139 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5960 -7.5960 1.7962 1.7962 2.6324 2.6324 2.6498 2.6498 5.5655 5.5655 6.7979 6.7979 6.8026 6.8026 6.8246 6.8246 k = 0.0072 0.0042 0.0118 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5975 -7.5975 1.8040 1.8040 2.6494 2.6494 2.6538 2.6538 5.5481 5.5481 6.7924 6.7924 6.7936 6.7936 6.8155 6.8155 k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5980 -7.5980 1.8066 1.8066 2.6551 2.6551 2.6551 2.6551 5.5422 5.5422 6.7905 6.7905 6.7905 6.7905 6.8127 6.8127 k = 0.0000 0.0000 0.0000 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5980 -7.5980 1.8066 1.8066 2.6551 2.6551 2.6551 2.6551 5.5422 5.5422 6.7905 6.7905 6.7905 6.7905 6.8127 6.8127 k = 0.0119 0.0069 0.0049 ( 8099 PWs) bands (ev): -42.9983 -42.9983 -42.9890 -42.9890 -7.5975 -7.5975 1.8040 1.8040 2.6490 2.6490 2.6540 2.6540 5.5482 5.5482 6.7928 6.7928 6.7933 6.7933 6.8155 6.8155 k = 0.0238 0.0137 0.0097 ( 8147 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5959 -7.5959 1.7959 1.7959 2.6309 2.6309 2.6507 2.6507 5.5659 5.5659 6.7998 6.7998 6.8017 6.8017 6.8243 6.8243 k = 0.0357 0.0206 0.0146 ( 8162 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5934 -7.5934 1.7824 1.7824 2.6018 2.6018 2.6453 2.6453 5.5942 5.5942 6.8112 6.8112 6.8148 6.8148 6.8400 6.8400 k = 0.0476 0.0275 0.0194 ( 8162 PWs) bands (ev): -42.9983 -42.9983 -42.9891 -42.9891 -7.5898 -7.5898 1.7629 1.7629 2.5634 2.5634 2.6378 2.6378 5.6316 5.6316 6.8270 6.8270 6.8317 6.8317 6.8636 6.8636 k = 0.0595 0.0344 0.0243 ( 8162 PWs) bands (ev): -42.9982 -42.9982 -42.9891 -42.9891 -7.5852 -7.5852 1.7372 1.7372 2.5176 2.5176 2.6283 2.6283 5.6759 5.6759 6.8469 6.8469 6.8520 6.8520 6.8959 6.8959 k = 0.0714 0.0412 0.0292 ( 8168 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5796 -7.5796 1.7047 1.7047 2.4666 2.4666 2.6170 2.6170 5.7249 5.7249 6.8707 6.8707 6.8754 6.8754 6.9373 6.9373 k = 0.0833 0.0481 0.0340 ( 8168 PWs) bands (ev): -42.9982 -42.9982 -42.9892 -42.9892 -7.5730 -7.5730 1.6650 1.6650 2.4126 2.4126 2.6038 2.6038 5.7767 5.7767 6.8979 6.8979 6.9018 6.9018 6.9880 6.9880 k = 0.0952 0.0550 0.0389 ( 8153 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5655 -7.5655 1.6176 1.6176 2.3577 2.3577 2.5891 2.5891 5.8291 5.8291 6.9281 6.9281 6.9310 6.9310 7.0481 7.0481 k = 0.1071 0.0619 0.0437 ( 8159 PWs) bands (ev): -42.9981 -42.9981 -42.9893 -42.9893 -7.5571 -7.5571 1.5623 1.5623 2.3036 2.3036 2.5728 2.5728 5.8805 5.8805 6.9609 6.9609 6.9626 6.9626 7.1175 7.1175 k = 0.1190 0.0687 0.0486 ( 8144 PWs) bands (ev): -42.9980 -42.9980 -42.9894 -42.9894 -7.5478 -7.5478 1.4991 1.4991 2.2517 2.2517 2.5553 2.5553 5.9298 5.9298 6.9956 6.9956 6.9961 6.9961 7.1958 7.1958 k = 0.1310 0.0756 0.0535 ( 8138 PWs) bands (ev): -42.9979 -42.9979 -42.9894 -42.9894 -7.5377 -7.5377 1.4285 1.4285 2.2028 2.2028 2.5366 2.5366 5.9761 5.9761 7.0311 7.0311 7.0317 7.0317 7.2825 7.2825 k = 0.1429 0.0825 0.0583 ( 8132 PWs) bands (ev): -42.9978 -42.9978 -42.9895 -42.9895 -7.5268 -7.5268 1.3512 1.3512 2.1573 2.1573 2.5169 2.5169 6.0191 6.0191 7.0668 7.0668 7.0685 7.0685 7.3767 7.3767 k = 0.1548 0.0894 0.0632 ( 8141 PWs) bands (ev): -42.9978 -42.9978 -42.9896 -42.9896 -7.5151 -7.5151 1.2683 1.2683 2.1151 2.1151 2.4964 2.4964 6.0587 6.0587 7.1027 7.1027 7.1051 7.1051 7.4772 7.4772 k = 0.1667 0.0962 0.0680 ( 8174 PWs) bands (ev): -42.9977 -42.9977 -42.9897 -42.9897 -7.5027 -7.5027 1.1808 1.1808 2.0760 2.0760 2.4753 2.4753 6.0951 6.0951 7.1381 7.1381 7.1409 7.1409 7.5828 7.5828 k = 0.1786 0.1031 0.0729 ( 8174 PWs) bands (ev): -42.9976 -42.9976 -42.9897 -42.9897 -7.4896 -7.4896 1.0898 1.0898 2.0397 2.0397 2.4536 2.4536 6.1284 6.1284 7.1721 7.1721 7.1751 7.1751 7.6923 7.6923 k = 0.1905 0.1100 0.0778 ( 8177 PWs) bands (ev): -42.9975 -42.9975 -42.9898 -42.9898 -7.4759 -7.4759 0.9965 0.9965 2.0057 2.0057 2.4316 2.4316 6.1591 6.1591 7.2041 7.2041 7.2068 7.2068 7.8045 7.8045 k = 0.2024 0.1168 0.0826 ( 8183 PWs) bands (ev): -42.9974 -42.9974 -42.9899 -42.9899 -7.4617 -7.4617 0.9018 0.9018 1.9739 1.9739 2.4094 2.4094 6.1874 6.1874 7.2332 7.2332 7.2353 7.2353 7.9181 7.9181 k = 0.2143 0.1237 0.0875 ( 8174 PWs) bands (ev): -42.9973 -42.9973 -42.9900 -42.9900 -7.4471 -7.4471 0.8065 0.8065 1.9438 1.9438 2.3871 2.3871 6.2137 6.2137 7.2590 7.2590 7.2600 7.2600 8.0322 8.0322 k = 0.2262 0.1306 0.0923 ( 8177 PWs) bands (ev): -42.9972 -42.9972 -42.9901 -42.9901 -7.4320 -7.4320 0.7114 0.7114 1.9154 1.9154 2.3649 2.3649 6.2381 6.2381 7.2805 7.2805 7.2808 7.2808 8.1456 8.1456 k = 0.2381 0.1375 0.0972 ( 8177 PWs) bands (ev): -42.9971 -42.9971 -42.9902 -42.9902 -7.4166 -7.4166 0.6171 0.6171 1.8883 1.8883 2.3429 2.3429 6.2610 6.2610 7.2963 7.2963 7.2983 7.2983 8.2575 8.2575 k = 0.2500 0.1443 0.1021 ( 8180 PWs) bands (ev): -42.9969 -42.9969 -42.9903 -42.9903 -7.4010 -7.4010 0.5240 0.5240 1.8626 1.8626 2.3212 2.3212 6.2824 6.2824 7.3074 7.3074 7.3112 7.3112 8.3670 8.3670 k = 0.2619 0.1512 0.1069 ( 8174 PWs) bands (ev): -42.9968 -42.9968 -42.9905 -42.9905 -7.3852 -7.3852 0.4329 0.4329 1.8380 1.8380 2.2999 2.2999 6.3026 6.3026 7.3137 7.3137 7.3195 7.3195 8.4735 8.4735 k = 0.2738 0.1581 0.1118 ( 8168 PWs) bands (ev): -42.9967 -42.9967 -42.9906 -42.9906 -7.3693 -7.3693 0.3439 0.3439 1.8147 1.8147 2.2791 2.2791 6.3216 6.3216 7.3156 7.3156 7.3235 7.3235 8.5764 8.5764 k = 0.2857 0.1650 0.1166 ( 8174 PWs) bands (ev): -42.9965 -42.9965 -42.9907 -42.9907 -7.3534 -7.3534 0.2576 0.2576 1.7924 1.7924 2.2589 2.2589 6.3396 6.3396 7.3135 7.3135 7.3234 7.3234 8.6751 8.6751 k = 0.2976 0.1718 0.1215 ( 8174 PWs) bands (ev): -42.9964 -42.9964 -42.9908 -42.9908 -7.3376 -7.3376 0.1742 0.1742 1.7713 1.7713 2.2394 2.2394 6.3565 6.3565 7.3077 7.3077 7.3197 7.3197 8.7692 8.7692 k = 0.3095 0.1787 0.1264 ( 8168 PWs) bands (ev): -42.9962 -42.9962 -42.9910 -42.9910 -7.3220 -7.3220 0.0941 0.0941 1.7513 1.7513 2.2207 2.2207 6.3725 6.3725 7.2989 7.2989 7.3129 7.3129 8.8583 8.8583 k = 0.3214 0.1856 0.1312 ( 8174 PWs) bands (ev): -42.9961 -42.9961 -42.9911 -42.9911 -7.3067 -7.3067 0.0175 0.0175 1.7324 1.7324 2.2028 2.2028 6.3876 6.3876 7.2877 7.2877 7.3035 7.3035 8.9422 8.9422 k = 0.3333 0.1925 0.1361 ( 8168 PWs) bands (ev): -42.9959 -42.9959 -42.9913 -42.9913 -7.2918 -7.2918 -0.0553 -0.0553 1.7146 1.7146 2.1858 2.1858 6.4017 6.4017 7.2747 7.2747 7.2921 7.2921 9.0206 9.0206 k = 0.3452 0.1993 0.1409 ( 8168 PWs) bands (ev): -42.9958 -42.9958 -42.9914 -42.9914 -7.2774 -7.2774 -0.1241 -0.1241 1.6979 1.6979 2.1697 2.1697 6.4149 6.4149 7.2604 7.2604 7.2793 7.2793 9.0934 9.0934 k = 0.3571 0.2062 0.1458 ( 8180 PWs) bands (ev): -42.9956 -42.9956 -42.9916 -42.9916 -7.2635 -7.2635 -0.1887 -0.1887 1.6824 1.6824 2.1546 2.1546 6.4272 6.4272 7.2453 7.2453 7.2656 7.2656 9.1605 9.1605 k = 0.3690 0.2131 0.1507 ( 8177 PWs) bands (ev): -42.9955 -42.9955 -42.9917 -42.9917 -7.2504 -7.2504 -0.2489 -0.2489 1.6680 1.6680 2.1406 2.1406 6.4385 6.4385 7.2298 7.2298 7.2515 7.2515 9.2218 9.2218 k = 0.3810 0.2199 0.1555 ( 8177 PWs) bands (ev): -42.9953 -42.9953 -42.9919 -42.9919 -7.2380 -7.2380 -0.3044 -0.3044 1.6548 1.6548 2.1277 2.1277 6.4489 6.4489 7.2146 7.2146 7.2373 7.2373 9.2774 9.2774 k = 0.3929 0.2268 0.1604 ( 8189 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.2265 -7.2265 -0.3552 -0.3552 1.6429 1.6429 2.1159 2.1159 6.4584 6.4584 7.1998 7.1998 7.2235 7.2235 9.3272 9.3272 k = 0.4048 0.2337 0.1652 ( 8189 PWs) bands (ev): -42.9950 -42.9950 -42.9922 -42.9922 -7.2159 -7.2159 -0.4010 -0.4010 1.6321 1.6321 2.1053 2.1053 6.4670 6.4670 7.1857 7.1857 7.2103 7.2103 9.3713 9.3713 k = 0.4167 0.2406 0.1701 ( 8195 PWs) bands (ev): -42.9948 -42.9948 -42.9924 -42.9924 -7.2064 -7.2064 -0.4418 -0.4418 1.6226 1.6226 2.0958 2.0958 6.4745 6.4745 7.1728 7.1728 7.1981 7.1981 9.4099 9.4099 k = 0.4286 0.2474 0.1750 ( 8189 PWs) bands (ev): -42.9946 -42.9946 -42.9925 -42.9925 -7.1979 -7.1979 -0.4774 -0.4774 1.6143 1.6143 2.0876 2.0876 6.4811 6.4811 7.1612 7.1612 7.1871 7.1871 9.4430 9.4430 k = 0.4405 0.2543 0.1798 ( 8183 PWs) bands (ev): -42.9944 -42.9944 -42.9927 -42.9927 -7.1907 -7.1907 -0.5077 -0.5077 1.6072 1.6072 2.0806 2.0806 6.4867 6.4867 7.1510 7.1510 7.1775 7.1775 9.4707 9.4707 k = 0.4524 0.2612 0.1847 ( 8177 PWs) bands (ev): -42.9943 -42.9943 -42.9929 -42.9929 -7.1847 -7.1847 -0.5326 -0.5326 1.6015 1.6015 2.0749 2.0749 6.4913 6.4913 7.1425 7.1425 7.1694 7.1694 9.4933 9.4933 k = 0.4643 0.2681 0.1895 ( 8179 PWs) bands (ev): -42.9941 -42.9941 -42.9931 -42.9931 -7.1799 -7.1799 -0.5521 -0.5521 1.5970 1.5970 2.0704 2.0704 6.4949 6.4949 7.1358 7.1358 7.1630 7.1630 9.5107 9.5107 k = 0.4762 0.2749 0.1944 ( 8191 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.1765 -7.1765 -0.5660 -0.5660 1.5937 1.5937 2.0672 2.0672 6.4975 6.4975 7.1309 7.1309 7.1583 7.1583 9.5230 9.5230 k = 0.4881 0.2818 0.1993 ( 8191 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.1744 -7.1744 -0.5744 -0.5744 1.5918 1.5918 2.0652 2.0652 6.4990 6.4990 7.1280 7.1280 7.1555 7.1555 9.5304 9.5304 k = 0.5000 0.2887 0.2041 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1738 -7.1738 -0.5772 -0.5772 1.5912 1.5912 2.0646 2.0646 6.4995 6.4995 7.1270 7.1270 7.1546 7.1546 9.5329 9.5329 k = 0.5000 0.2887 0.2041 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1738 -7.1738 -0.5772 -0.5772 1.5912 1.5912 2.0646 2.0646 6.4995 6.4995 7.1270 7.1270 7.1546 7.1546 9.5329 9.5329 k = 0.5042 0.2766 0.2109 ( 8194 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1735 -7.1735 -0.5763 -0.5763 1.5885 1.5885 2.0615 2.0615 6.5043 6.5043 7.1277 7.1277 7.1562 7.1562 9.5363 9.5363 k = 0.5083 0.2646 0.2177 ( 8195 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1727 -7.1727 -0.5736 -0.5736 1.5807 1.5807 2.0523 2.0523 6.5183 6.5183 7.1268 7.1268 7.1644 7.1644 9.5462 9.5462 k = 0.5125 0.2526 0.2245 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1713 -7.1713 -0.5691 -0.5691 1.5676 1.5676 2.0373 2.0373 6.5406 6.5406 7.1214 7.1214 7.1830 7.1830 9.5622 9.5622 k = 0.5167 0.2406 0.2313 ( 8184 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1694 -7.1694 -0.5628 -0.5628 1.5492 1.5492 2.0170 2.0170 6.5696 6.5696 7.1134 7.1134 7.2114 7.2114 9.5832 9.5832 k = 0.5208 0.2285 0.2381 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1669 -7.1669 -0.5547 -0.5547 1.5255 1.5255 1.9920 1.9920 6.6026 6.6026 7.1065 7.1065 7.2488 7.2488 9.6080 9.6080 k = 0.5250 0.2165 0.2449 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1640 -7.1640 -0.5448 -0.5448 1.4967 1.4967 1.9632 1.9632 6.6352 6.6352 7.1052 7.1052 7.2946 7.2946 9.6348 9.6348 k = 0.5292 0.2045 0.2518 ( 8198 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1606 -7.1606 -0.5332 -0.5332 1.4627 1.4627 1.9313 1.9313 6.6618 6.6618 7.1152 7.1152 7.3485 7.3485 9.6615 9.6615 k = 0.5333 0.1925 0.2586 ( 8200 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1567 -7.1567 -0.5198 -0.5198 1.4237 1.4237 1.8970 1.8970 6.6765 6.6765 7.1424 7.1424 7.4102 7.4102 9.6856 9.6856 k = 0.5375 0.1804 0.2654 ( 8196 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1524 -7.1524 -0.5047 -0.5047 1.3800 1.3800 1.8611 1.8611 6.6759 6.6759 7.1900 7.1900 7.4794 7.4794 9.7042 9.7042 k = 0.5417 0.1684 0.2722 ( 8210 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1477 -7.1477 -0.4880 -0.4880 1.3319 1.3319 1.8241 1.8241 6.6608 6.6608 7.2570 7.2570 7.5561 7.5561 9.7142 9.7142 k = 0.5458 0.1564 0.2790 ( 8204 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1426 -7.1426 -0.4696 -0.4696 1.2798 1.2798 1.7867 1.7867 6.6344 6.6344 7.3400 7.3400 7.6398 7.6398 9.7124 9.7124 k = 0.5500 0.1443 0.2858 ( 8209 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1372 -7.1372 -0.4496 -0.4496 1.2243 1.2243 1.7492 1.7492 6.5999 6.5999 7.4355 7.4355 7.7304 7.7304 9.6960 9.6960 k = 0.5542 0.1323 0.2926 ( 8209 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1315 -7.1315 -0.4280 -0.4280 1.1660 1.1660 1.7119 1.7119 6.5598 6.5598 7.5407 7.5407 7.8277 7.8277 9.6637 9.6637 k = 0.5583 0.1203 0.2994 ( 8211 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1256 -7.1256 -0.4050 -0.4050 1.1055 1.1055 1.6751 1.6751 6.5160 6.5160 7.6534 7.6534 7.9313 7.9313 9.6156 9.6156 k = 0.5625 0.1083 0.3062 ( 8215 PWs) bands (ev): -42.9937 -42.9937 -42.9935 -42.9935 -7.1195 -7.1195 -0.3805 -0.3805 1.0435 1.0435 1.6388 1.6388 6.4697 6.4697 7.7721 7.7721 8.0410 8.0410 9.5533 9.5533 k = 0.5667 0.0962 0.3130 ( 8215 PWs) bands (ev): -42.9937 -42.9937 -42.9935 -42.9935 -7.1133 -7.1133 -0.3547 -0.3547 0.9806 0.9806 1.6032 1.6032 6.4217 6.4217 7.8954 7.8954 8.1567 8.1567 9.4797 9.4797 k = 0.5708 0.0842 0.3198 ( 8223 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.1070 -7.1070 -0.3277 -0.3277 0.9174 0.9174 1.5684 1.5684 6.3726 6.3726 8.0221 8.0221 8.2779 8.2779 9.3979 9.3979 k = 0.5750 0.0722 0.3266 ( 8225 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.1007 -7.1007 -0.2995 -0.2995 0.8547 0.8547 1.5345 1.5345 6.3229 6.3229 8.1507 8.1507 8.4045 8.4045 9.3114 9.3114 k = 0.5792 0.0601 0.3334 ( 8213 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.0944 -7.0944 -0.2704 -0.2704 0.7929 0.7929 1.5016 1.5016 6.2731 6.2731 8.2794 8.2794 8.5361 8.5361 9.2237 9.2237 k = 0.5833 0.0481 0.3402 ( 8211 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0882 -7.0882 -0.2405 -0.2405 0.7328 0.7328 1.4699 1.4699 6.2234 6.2234 8.4047 8.4047 8.6721 8.6721 9.1396 9.1396 k = 0.5875 0.0361 0.3470 ( 8212 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0822 -7.0822 -0.2101 -0.2101 0.6748 0.6748 1.4392 1.4392 6.1740 6.1740 8.5187 8.5187 8.8116 8.8116 9.0684 9.0684 k = 0.5917 0.0241 0.3538 ( 8210 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0764 -7.0764 -0.1795 -0.1795 0.6197 0.6197 1.4099 1.4099 6.1252 6.1252 8.6023 8.6023 8.9491 8.9491 9.0349 9.0349 k = 0.5958 0.0120 0.3606 ( 8210 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0709 -7.0709 -0.1491 -0.1491 0.5682 0.5682 1.3818 1.3818 6.0772 6.0772 8.6242 8.6242 9.0353 9.0353 9.1192 9.1192 k = 0.6000 0.0000 0.3674 ( 8199 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0658 -7.0658 -0.1196 -0.1196 0.5211 0.5211 1.3552 1.3552 6.0301 6.0301 8.5847 8.5847 9.1241 9.1241 9.2662 9.2662 k = 0.6042-0.0120 0.3742 ( 8203 PWs) bands (ev): -42.9939 -42.9939 -42.9931 -42.9931 -7.0610 -7.0610 -0.0918 -0.0918 0.4794 0.4794 1.3302 1.3302 5.9840 5.9840 8.5150 8.5150 9.2389 9.2389 9.4197 9.4197 k = 0.6083-0.0241 0.3810 ( 8199 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0568 -7.0568 -0.0666 -0.0666 0.4443 0.4443 1.3067 1.3067 5.9393 5.9393 8.4339 8.4339 9.3623 9.3623 9.5757 9.5757 k = 0.6125-0.0361 0.3878 ( 8192 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0531 -7.0531 -0.0453 -0.0453 0.4172 0.4172 1.2849 1.2849 5.8958 5.8958 8.3489 8.3489 9.4844 9.4844 9.7322 9.7322 k = 0.6167-0.0481 0.3946 ( 8188 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0500 -7.0500 -0.0293 -0.0293 0.3996 0.3996 1.2649 1.2649 5.8539 5.8539 8.2632 8.2632 9.5982 9.5982 9.8851 9.8851 k = 0.6208-0.0601 0.4014 ( 8190 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0475 -7.0475 -0.0196 -0.0196 0.3925 0.3925 1.2467 1.2467 5.8137 5.8137 8.1783 8.1783 9.6966 9.6966 10.0239 10.0239 k = 0.6250-0.0722 0.4082 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.6250-0.0722 0.4082 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.6181-0.0682 0.4196 ( 8192 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0457 -7.0457 -0.0159 -0.0159 0.3969 0.3969 1.2273 1.2273 5.7815 5.7815 8.0960 8.0960 9.7172 9.7172 10.1743 10.1743 k = 0.6111-0.0642 0.4309 ( 8191 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0454 -7.0454 -0.0144 -0.0144 0.3990 0.3990 1.2178 1.2178 5.8001 5.8001 8.0996 8.0996 9.6003 9.6003 10.2581 10.2581 k = 0.6042-0.0601 0.4423 ( 8191 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0450 -7.0450 -0.0121 -0.0121 0.4026 0.4026 1.2024 1.2024 5.8308 5.8308 8.1055 8.1055 9.4663 9.4663 10.1969 10.1969 k = 0.5972-0.0561 0.4536 ( 8197 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0444 -7.0444 -0.0088 -0.0088 0.4075 0.4075 1.1813 1.1813 5.8732 5.8732 8.1138 8.1138 9.3279 9.3279 10.1031 10.1031 k = 0.5903-0.0521 0.4649 ( 8193 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0436 -7.0436 -0.0047 -0.0047 0.4139 0.4139 1.1550 1.1550 5.9265 5.9265 8.1244 8.1244 9.1890 9.1890 10.0046 10.0046 k = 0.5833-0.0481 0.4763 ( 8189 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0428 -7.0428 0.0002 0.0002 0.4215 0.4215 1.1243 1.1243 5.9900 5.9900 8.1371 8.1371 9.0518 9.0518 9.9043 9.9043 k = 0.5764-0.0441 0.4876 ( 8197 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0418 -7.0418 0.0059 0.0059 0.4305 0.4305 1.0898 1.0898 6.0628 6.0628 8.1517 8.1517 8.9176 8.9176 9.8034 9.8034 k = 0.5694-0.0401 0.4990 ( 8193 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0407 -7.0407 0.0123 0.0123 0.4408 0.4408 1.0522 1.0522 6.1437 6.1437 8.1676 8.1676 8.7882 8.7882 9.7023 9.7023 k = 0.5625-0.0361 0.5103 ( 8189 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0395 -7.0395 0.0191 0.0191 0.4522 0.4522 1.0125 1.0125 6.2314 6.2314 8.1830 8.1830 8.6660 8.6660 9.6015 9.6015 k = 0.5556-0.0321 0.5217 ( 8212 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0383 -7.0383 0.0264 0.0264 0.4646 0.4646 0.9714 0.9714 6.3246 6.3246 8.1939 8.1939 8.5565 8.5565 9.5011 9.5011 k = 0.5486-0.0281 0.5330 ( 8205 PWs) bands (ev): -42.9939 -42.9939 -42.9931 -42.9931 -7.0371 -7.0371 0.0340 0.0340 0.4779 0.4779 0.9300 0.9300 6.4213 6.4213 8.1893 8.1893 8.4715 8.4715 9.4014 9.4014 k = 0.5417-0.0241 0.5443 ( 8207 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0360 -7.0360 0.0416 0.0416 0.4919 0.4919 0.8891 0.8891 6.5195 6.5195 8.1524 8.1524 8.4300 8.4301 9.3025 9.3025 k = 0.5347-0.0200 0.5557 ( 8206 PWs) bands (ev): -42.9938 -42.9938 -42.9932 -42.9932 -7.0349 -7.0349 0.0490 0.0490 0.5062 0.5062 0.8500 0.8500 6.6164 6.6164 8.0838 8.0838 8.4336 8.4336 9.2045 9.2045 k = 0.5278-0.0160 0.5670 ( 8203 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0339 -7.0339 0.0559 0.0559 0.5201 0.5201 0.8141 0.8141 6.7083 6.7083 8.0042 8.0042 8.4647 8.4647 9.1076 9.1076 k = 0.5208-0.0120 0.5784 ( 8195 PWs) bands (ev): -42.9937 -42.9937 -42.9933 -42.9933 -7.0331 -7.0331 0.0620 0.0620 0.5328 0.5328 0.7828 0.7828 6.7904 6.7904 7.9290 7.9290 8.5124 8.5124 9.0118 9.0118 k = 0.5139-0.0080 0.5897 ( 8187 PWs) bands (ev): -42.9936 -42.9936 -42.9934 -42.9934 -7.0324 -7.0324 0.0669 0.0669 0.5432 0.5432 0.7584 0.7584 6.8563 6.8563 7.8680 7.8680 8.5727 8.5727 8.9173 8.9173 k = 0.5069-0.0040 0.6010 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0320 -7.0320 0.0701 0.0701 0.5498 0.5498 0.7429 0.7429 6.8994 6.8994 7.8285 7.8285 8.6446 8.6446 8.8247 8.8247 k = 0.5000 0.0000 0.6124 ( 8188 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0318 -7.0318 0.0712 0.0712 0.5518 0.5518 0.7377 0.7377 6.9142 6.9142 7.8150 7.8150 8.7146 8.7146 8.7476 8.7476 k = 0.5000 0.0000 0.6124 ( 8188 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0318 -7.0318 0.0712 0.0712 0.5518 0.5518 0.7377 0.7377 6.9142 6.9142 7.8150 7.8150 8.7146 8.7146 8.7476 8.7476 k = 0.5000 0.0082 0.6007 ( 8188 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0321 -7.0321 0.0698 0.0698 0.5474 0.5474 0.7462 0.7462 6.9135 6.9135 7.8090 7.8090 8.7202 8.7202 8.7537 8.7537 k = 0.5000 0.0165 0.5890 ( 8194 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0330 -7.0330 0.0655 0.0655 0.5370 0.5370 0.7693 0.7693 6.9115 6.9115 7.7915 7.7915 8.7351 8.7351 8.7734 8.7734 k = 0.5000 0.0247 0.5774 ( 8194 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0345 -7.0345 0.0580 0.0580 0.5256 0.5256 0.8020 0.8020 6.9082 6.9082 7.7643 7.7643 8.7560 8.7560 8.8079 8.8079 k = 0.5000 0.0330 0.5657 ( 8192 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0366 -7.0366 0.0469 0.0469 0.5171 0.5171 0.8409 0.8409 6.9040 6.9040 7.7294 7.7294 8.7820 8.7820 8.8561 8.8561 k = 0.5000 0.0412 0.5541 ( 8206 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0392 -7.0392 0.0319 0.0319 0.5138 0.5138 0.8837 0.8837 6.8989 6.8989 7.6888 7.6888 8.8134 8.8134 8.9150 8.9150 k = 0.5000 0.0495 0.5424 ( 8210 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0424 -7.0424 0.0130 0.0130 0.5170 0.5170 0.9292 0.9292 6.8933 6.8933 7.6442 7.6442 8.8504 8.8504 8.9826 8.9826 k = 0.5000 0.0577 0.5307 ( 8206 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0461 -7.0461 -0.0094 -0.0094 0.5270 0.5270 0.9765 0.9765 6.8875 6.8875 7.5972 7.5972 8.8926 8.8926 9.0571 9.0571 k = 0.5000 0.0660 0.5191 ( 8208 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0502 -7.0502 -0.0347 -0.0347 0.5436 0.5436 1.0251 1.0251 6.8818 6.8818 7.5487 7.5487 8.9396 8.9396 9.1372 9.1372 k = 0.5000 0.0742 0.5074 ( 8212 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0548 -7.0548 -0.0625 -0.0625 0.5665 0.5665 1.0745 1.0745 6.8765 6.8765 7.4996 7.4996 8.9911 8.9911 9.2220 9.2220 k = 0.5000 0.0825 0.4957 ( 8206 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0597 -7.0597 -0.0918 -0.0918 0.5950 0.5950 1.1244 1.1244 6.8720 6.8720 7.4503 7.4503 9.0463 9.0463 9.3103 9.3103 k = 0.5000 0.0907 0.4841 ( 8212 PWs) bands (ev): -42.9935 -42.9935 -42.9935 -42.9935 -7.0650 -7.0650 -0.1223 -0.1223 0.6286 0.6286 1.1746 1.1746 6.8684 6.8684 7.4014 7.4014 9.1046 9.1046 9.4009 9.4009 k = 0.5000 0.0990 0.4724 ( 8206 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0707 -7.0707 -0.1533 -0.1533 0.6668 0.6668 1.2249 1.2249 6.8661 6.8661 7.3532 7.3532 9.1652 9.1652 9.4893 9.4893 k = 0.5000 0.1072 0.4607 ( 8208 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0765 -7.0765 -0.1844 -0.1844 0.7089 0.7089 1.2750 1.2750 6.8652 6.8652 7.3057 7.3057 9.2264 9.2264 9.5460 9.5460 k = 0.5000 0.1155 0.4491 ( 8200 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0826 -7.0826 -0.2154 -0.2154 0.7545 0.7545 1.3248 1.3248 6.8661 6.8661 7.2593 7.2593 9.2815 9.2815 9.4497 9.4497 k = 0.5000 0.1237 0.4374 ( 8206 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0888 -7.0888 -0.2458 -0.2458 0.8032 0.8032 1.3741 1.3741 6.8687 6.8687 7.2140 7.2140 9.2334 9.2334 9.3813 9.3813 k = 0.5000 0.1320 0.4257 ( 8208 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.0951 -7.0951 -0.2756 -0.2756 0.8543 0.8543 1.4229 1.4229 6.8733 6.8733 7.1698 7.1698 9.0589 9.0589 9.4326 9.4326 k = 0.5000 0.1402 0.4141 ( 8204 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1015 -7.1015 -0.3044 -0.3044 0.9076 0.9076 1.4710 1.4710 6.8798 6.8798 7.1267 7.1267 8.8772 8.8772 9.4914 9.4914 k = 0.5000 0.1485 0.4024 ( 8220 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1079 -7.1079 -0.3322 -0.3322 0.9623 0.9623 1.5183 1.5183 6.8884 6.8884 7.0848 7.0848 8.6986 8.6986 9.5480 9.5480 k = 0.5000 0.1567 0.3908 ( 8218 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1142 -7.1142 -0.3589 -0.3589 1.0181 1.0181 1.5648 1.5648 6.8990 6.8990 7.0439 7.0439 8.5254 8.5254 9.5998 9.5998 k = 0.5000 0.1650 0.3791 ( 8214 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1204 -7.1204 -0.3843 -0.3843 1.0743 1.0743 1.6103 1.6103 6.9113 6.9113 7.0040 7.0040 8.3587 8.3587 9.6447 9.6447 k = 0.5000 0.1732 0.3674 ( 8210 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1264 -7.1264 -0.4083 -0.4083 1.1304 1.1304 1.6550 1.6550 6.9244 6.9244 6.9658 6.9658 8.1996 8.1996 9.6809 9.6809 k = 0.5000 0.1815 0.3558 ( 8210 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1323 -7.1323 -0.4310 -0.4310 1.1857 1.1857 1.6986 1.6986 6.9200 6.9200 6.9472 6.9472 8.0489 8.0489 9.7070 9.7070 k = 0.5000 0.1897 0.3441 ( 8212 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1379 -7.1379 -0.4521 -0.4521 1.2396 1.2396 1.7411 1.7411 6.8838 6.8838 6.9621 6.9621 7.9077 7.9077 9.7222 9.7222 k = 0.5000 0.1979 0.3324 ( 8214 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1432 -7.1432 -0.4717 -0.4717 1.2914 1.2914 1.7826 1.7826 6.8449 6.8449 6.9805 6.9805 7.7769 7.7769 9.7264 9.7264 k = 0.5000 0.2062 0.3208 ( 8208 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1482 -7.1482 -0.4898 -0.4898 1.3405 1.3405 1.8227 1.8227 6.8053 6.8053 7.0000 7.0000 7.6576 7.6576 9.7205 9.7205 k = 0.5000 0.2144 0.3091 ( 8202 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1528 -7.1528 -0.5062 -0.5062 1.3863 1.3863 1.8614 1.8614 6.7649 6.7649 7.0201 7.0201 7.5507 7.5507 9.7061 9.7061 k = 0.5000 0.2227 0.2974 ( 8204 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1570 -7.1570 -0.5210 -0.5210 1.4282 1.4282 1.8982 1.8982 6.7238 6.7238 7.0402 7.0402 7.4569 7.4569 9.6852 9.6852 k = 0.5000 0.2309 0.2858 ( 8196 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1608 -7.1608 -0.5341 -0.5341 1.4658 1.4658 1.9328 1.9328 6.6826 6.6826 7.0599 7.0599 7.3765 7.3765 9.6602 9.6602 k = 0.5000 0.2392 0.2741 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1642 -7.1642 -0.5455 -0.5455 1.4988 1.4988 1.9647 1.9647 6.6421 6.6421 7.0784 7.0784 7.3096 7.3096 9.6333 9.6333 k = 0.5000 0.2474 0.2624 ( 8178 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1671 -7.1671 -0.5551 -0.5551 1.5270 1.5270 1.9933 1.9933 6.6037 6.6037 7.0951 7.0951 7.2556 7.2556 9.6067 9.6067 k = 0.5000 0.2557 0.2508 ( 8184 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1695 -7.1695 -0.5631 -0.5631 1.5501 1.5501 2.0179 2.0179 6.5691 6.5691 7.1094 7.1094 7.2137 7.2137 9.5823 9.5823 k = 0.5000 0.2639 0.2391 ( 8190 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1713 -7.1713 -0.5692 -0.5692 1.5680 1.5680 2.0378 2.0378 6.5399 6.5399 7.1204 7.1204 7.1833 7.1833 9.5616 9.5616 k = 0.5000 0.2722 0.2275 ( 8200 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1727 -7.1727 -0.5737 -0.5737 1.5809 1.5809 2.0525 2.0525 6.5179 6.5179 7.1267 7.1267 7.1643 7.1643 9.5460 9.5460 k = 0.5000 0.2804 0.2158 ( 8192 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1735 -7.1735 -0.5763 -0.5763 1.5886 1.5886 2.0615 2.0615 6.5042 6.5042 7.1277 7.1277 7.1562 7.1562 9.5362 9.5362 k = 0.5000 0.2887 0.2041 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1738 -7.1738 -0.5772 -0.5772 1.5912 1.5912 2.0646 2.0646 6.4995 6.4995 7.1270 7.1270 7.1546 7.1546 9.5329 9.5329 k = 0.5000 0.2887 0.2041 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1738 -7.1738 -0.5772 -0.5772 1.5912 1.5912 2.0646 2.0646 6.4995 6.4995 7.1270 7.1270 7.1546 7.1546 9.5329 9.5329 k = 0.4958 0.2863 0.2177 ( 8194 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1735 -7.1735 -0.5763 -0.5763 1.5885 1.5885 2.0615 2.0615 6.5043 6.5043 7.1277 7.1277 7.1562 7.1562 9.5363 9.5363 k = 0.4917 0.2839 0.2313 ( 8195 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1727 -7.1727 -0.5736 -0.5736 1.5807 1.5807 2.0523 2.0523 6.5183 6.5183 7.1268 7.1268 7.1644 7.1644 9.5462 9.5462 k = 0.4875 0.2815 0.2449 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1713 -7.1713 -0.5691 -0.5691 1.5676 1.5676 2.0373 2.0373 6.5406 6.5406 7.1214 7.1214 7.1830 7.1830 9.5622 9.5622 k = 0.4833 0.2791 0.2586 ( 8184 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1694 -7.1694 -0.5628 -0.5628 1.5492 1.5492 2.0170 2.0170 6.5696 6.5696 7.1134 7.1134 7.2114 7.2114 9.5832 9.5832 k = 0.4792 0.2766 0.2722 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1669 -7.1669 -0.5547 -0.5547 1.5255 1.5255 1.9920 1.9920 6.6026 6.6026 7.1065 7.1065 7.2488 7.2488 9.6080 9.6080 k = 0.4750 0.2742 0.2858 ( 8188 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1640 -7.1640 -0.5448 -0.5448 1.4967 1.4967 1.9632 1.9632 6.6352 6.6352 7.1052 7.1052 7.2946 7.2946 9.6348 9.6348 k = 0.4708 0.2718 0.2994 ( 8198 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1606 -7.1606 -0.5332 -0.5332 1.4627 1.4627 1.9313 1.9313 6.6618 6.6618 7.1152 7.1152 7.3485 7.3485 9.6615 9.6615 k = 0.4667 0.2694 0.3130 ( 8200 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1567 -7.1567 -0.5198 -0.5198 1.4237 1.4237 1.8970 1.8970 6.6765 6.6765 7.1424 7.1424 7.4102 7.4102 9.6856 9.6856 k = 0.4625 0.2670 0.3266 ( 8196 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1524 -7.1524 -0.5047 -0.5047 1.3800 1.3800 1.8611 1.8611 6.6759 6.6759 7.1900 7.1900 7.4794 7.4794 9.7042 9.7042 k = 0.4583 0.2646 0.3402 ( 8210 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1477 -7.1477 -0.4880 -0.4880 1.3319 1.3319 1.8241 1.8241 6.6608 6.6608 7.2570 7.2570 7.5561 7.5561 9.7142 9.7142 k = 0.4542 0.2622 0.3538 ( 8204 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1426 -7.1426 -0.4696 -0.4696 1.2798 1.2798 1.7867 1.7867 6.6344 6.6344 7.3400 7.3400 7.6398 7.6398 9.7124 9.7124 k = 0.4500 0.2598 0.3674 ( 8209 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1372 -7.1372 -0.4496 -0.4496 1.2243 1.2243 1.7492 1.7492 6.5999 6.5999 7.4355 7.4355 7.7304 7.7304 9.6960 9.6960 k = 0.4458 0.2574 0.3810 ( 8209 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1315 -7.1315 -0.4280 -0.4280 1.1660 1.1660 1.7119 1.7119 6.5598 6.5598 7.5407 7.5407 7.8277 7.8277 9.6637 9.6637 k = 0.4417 0.2550 0.3946 ( 8211 PWs) bands (ev): -42.9936 -42.9936 -42.9935 -42.9935 -7.1256 -7.1256 -0.4050 -0.4050 1.1055 1.1055 1.6751 1.6751 6.5160 6.5160 7.6534 7.6534 7.9313 7.9313 9.6156 9.6156 k = 0.4375 0.2526 0.4082 ( 8215 PWs) bands (ev): -42.9937 -42.9937 -42.9935 -42.9935 -7.1195 -7.1195 -0.3805 -0.3805 1.0435 1.0435 1.6388 1.6388 6.4697 6.4697 7.7721 7.7721 8.0410 8.0410 9.5533 9.5533 k = 0.4333 0.2502 0.4219 ( 8215 PWs) bands (ev): -42.9937 -42.9937 -42.9935 -42.9935 -7.1133 -7.1133 -0.3547 -0.3547 0.9806 0.9806 1.6032 1.6032 6.4217 6.4217 7.8954 7.8954 8.1567 8.1567 9.4797 9.4797 k = 0.4292 0.2478 0.4355 ( 8223 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.1070 -7.1070 -0.3277 -0.3277 0.9174 0.9174 1.5684 1.5684 6.3726 6.3726 8.0221 8.0221 8.2779 8.2779 9.3979 9.3979 k = 0.4250 0.2454 0.4491 ( 8225 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.1007 -7.1007 -0.2995 -0.2995 0.8547 0.8547 1.5345 1.5345 6.3229 6.3229 8.1507 8.1507 8.4045 8.4045 9.3114 9.3114 k = 0.4208 0.2430 0.4627 ( 8213 PWs) bands (ev): -42.9937 -42.9937 -42.9934 -42.9934 -7.0944 -7.0944 -0.2704 -0.2704 0.7929 0.7929 1.5016 1.5016 6.2731 6.2731 8.2794 8.2794 8.5361 8.5361 9.2237 9.2237 k = 0.4167 0.2406 0.4763 ( 8211 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0882 -7.0882 -0.2405 -0.2405 0.7328 0.7328 1.4699 1.4699 6.2234 6.2234 8.4047 8.4047 8.6721 8.6721 9.1396 9.1396 k = 0.4125 0.2382 0.4899 ( 8212 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0822 -7.0822 -0.2101 -0.2101 0.6748 0.6748 1.4392 1.4392 6.1740 6.1740 8.5187 8.5187 8.8116 8.8116 9.0684 9.0684 k = 0.4083 0.2358 0.5035 ( 8210 PWs) bands (ev): -42.9938 -42.9938 -42.9933 -42.9933 -7.0764 -7.0764 -0.1795 -0.1795 0.6197 0.6197 1.4099 1.4099 6.1252 6.1252 8.6023 8.6023 8.9491 8.9491 9.0349 9.0349 k = 0.4042 0.2333 0.5171 ( 8210 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0709 -7.0709 -0.1491 -0.1491 0.5682 0.5682 1.3818 1.3818 6.0772 6.0772 8.6242 8.6242 9.0353 9.0353 9.1192 9.1192 k = 0.4000 0.2309 0.5307 ( 8199 PWs) bands (ev): -42.9939 -42.9939 -42.9932 -42.9932 -7.0658 -7.0658 -0.1196 -0.1196 0.5211 0.5211 1.3552 1.3552 6.0301 6.0301 8.5847 8.5847 9.1241 9.1241 9.2662 9.2662 k = 0.3958 0.2285 0.5443 ( 8203 PWs) bands (ev): -42.9939 -42.9939 -42.9931 -42.9931 -7.0610 -7.0610 -0.0918 -0.0918 0.4794 0.4794 1.3302 1.3302 5.9840 5.9840 8.5150 8.5150 9.2389 9.2389 9.4197 9.4197 k = 0.3917 0.2261 0.5579 ( 8199 PWs) bands (ev): -42.9940 -42.9940 -42.9931 -42.9931 -7.0568 -7.0568 -0.0666 -0.0666 0.4443 0.4443 1.3067 1.3067 5.9393 5.9393 8.4339 8.4339 9.3623 9.3623 9.5757 9.5757 k = 0.3875 0.2237 0.5715 ( 8192 PWs) bands (ev): -42.9940 -42.9940 -42.9930 -42.9930 -7.0531 -7.0531 -0.0453 -0.0453 0.4172 0.4172 1.2849 1.2849 5.8958 5.8958 8.3489 8.3489 9.4844 9.4844 9.7322 9.7322 k = 0.3833 0.2213 0.5852 ( 8188 PWs) bands (ev): -42.9941 -42.9941 -42.9930 -42.9930 -7.0500 -7.0500 -0.0293 -0.0293 0.3996 0.3996 1.2649 1.2649 5.8539 5.8539 8.2632 8.2632 9.5982 9.5982 9.8851 9.8851 k = 0.3792 0.2189 0.5988 ( 8190 PWs) bands (ev): -42.9941 -42.9941 -42.9929 -42.9929 -7.0475 -7.0475 -0.0196 -0.0196 0.3925 0.3925 1.2467 1.2467 5.8137 5.8137 8.1783 8.1783 9.6966 9.6966 10.0239 10.0239 k = 0.3750 0.2165 0.6124 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.6250-0.0722 0.4082 ( 8212 PWs) bands (ev): -42.9942 -42.9942 -42.9929 -42.9929 -7.0458 -7.0458 -0.0163 -0.0163 0.3962 0.3962 1.2304 1.2304 5.7752 5.7752 8.0948 8.0948 9.7733 9.7733 10.1197 10.1197 k = 0.6181-0.0842 0.4082 ( 8196 PWs) bands (ev): -42.9943 -42.9943 -42.9928 -42.9928 -7.0437 -7.0437 -0.0174 -0.0174 0.4140 0.4140 1.2058 1.2058 5.7121 5.7121 7.9603 7.9603 9.8817 9.8817 10.2237 10.2237 k = 0.6111-0.0962 0.4082 ( 8196 PWs) bands (ev): -42.9944 -42.9944 -42.9927 -42.9927 -7.0421 -7.0421 -0.0216 -0.0216 0.4377 0.4377 1.1828 1.1828 5.6476 5.6476 7.8324 7.8324 9.9926 9.9926 10.3297 10.3297 k = 0.6042-0.1083 0.4082 ( 8192 PWs) bands (ev): -42.9945 -42.9945 -42.9926 -42.9926 -7.0407 -7.0407 -0.0280 -0.0280 0.4661 0.4661 1.1616 1.1616 5.5821 5.5821 7.7121 7.7121 10.1050 10.1050 10.4375 10.4375 k = 0.5972-0.1203 0.4082 ( 8192 PWs) bands (ev): -42.9945 -42.9945 -42.9925 -42.9925 -7.0397 -7.0397 -0.0362 -0.0362 0.4981 0.4981 1.1425 1.1425 5.5156 5.5156 7.5999 7.5999 10.2179 10.2179 10.5467 10.5467 k = 0.5903-0.1323 0.4082 ( 8210 PWs) bands (ev): -42.9946 -42.9946 -42.9924 -42.9924 -7.0390 -7.0390 -0.0454 -0.0454 0.5323 0.5323 1.1254 1.1254 5.4486 5.4486 7.4962 7.4962 10.3308 10.3308 10.6570 10.6570 k = 0.5833-0.1443 0.4082 ( 8204 PWs) bands (ev): -42.9947 -42.9947 -42.9924 -42.9924 -7.0385 -7.0385 -0.0551 -0.0551 0.5676 0.5676 1.1108 1.1108 5.3814 5.3814 7.4013 7.4013 10.4428 10.4428 10.7680 10.7680 k = 0.5764-0.1564 0.4082 ( 8196 PWs) bands (ev): -42.9948 -42.9948 -42.9923 -42.9923 -7.0383 -7.0383 -0.0650 -0.0650 0.6028 0.6028 1.0988 1.0988 5.3147 5.3147 7.3151 7.3151 10.5532 10.5532 10.8790 10.8790 k = 0.5694-0.1684 0.4082 ( 8190 PWs) bands (ev): -42.9948 -42.9948 -42.9922 -42.9922 -7.0381 -7.0381 -0.0746 -0.0746 0.6370 0.6370 1.0896 1.0896 5.2493 5.2493 7.2377 7.2377 10.6612 10.6612 10.9895 10.9895 k = 0.5625-0.1804 0.4082 ( 8194 PWs) bands (ev): -42.9949 -42.9949 -42.9922 -42.9922 -7.0381 -7.0381 -0.0838 -0.0838 0.6688 0.6688 1.0836 1.0836 5.1859 5.1859 7.1688 7.1688 10.7657 10.7657 11.0986 11.0986 k = 0.5556-0.1925 0.4082 ( 8200 PWs) bands (ev): -42.9949 -42.9949 -42.9921 -42.9921 -7.0382 -7.0382 -0.0924 -0.0924 0.6976 0.6976 1.0809 1.0809 5.1255 5.1255 7.1083 7.1083 10.8658 10.8658 11.2053 11.2053 k = 0.5486-0.2045 0.4082 ( 8192 PWs) bands (ev): -42.9950 -42.9950 -42.9921 -42.9921 -7.0384 -7.0384 -0.1002 -0.1002 0.7224 0.7224 1.0813 1.0813 5.0690 5.0690 7.0558 7.0558 10.9601 10.9601 11.3082 11.3082 k = 0.5417-0.2165 0.4082 ( 8200 PWs) bands (ev): -42.9950 -42.9950 -42.9921 -42.9921 -7.0386 -7.0386 -0.1072 -0.1072 0.7429 0.7429 1.0846 1.0846 5.0175 5.0175 7.0110 7.0110 11.0473 11.0473 11.4058 11.4058 k = 0.5347-0.2285 0.4082 ( 8206 PWs) bands (ev): -42.9950 -42.9950 -42.9920 -42.9920 -7.0388 -7.0388 -0.1131 -0.1131 0.7591 0.7591 1.0901 1.0901 4.9719 4.9719 6.9738 6.9738 11.1256 11.1256 11.4958 11.4958 k = 0.5278-0.2406 0.4082 ( 8202 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0390 -7.0390 -0.1181 -0.1181 0.7712 0.7712 1.0968 1.0968 4.9332 4.9332 6.9437 6.9437 11.1934 11.1934 11.5757 11.5757 k = 0.5208-0.2526 0.4082 ( 8206 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0392 -7.0392 -0.1220 -0.1220 0.7797 0.7797 1.1036 1.1036 4.9021 4.9021 6.9205 6.9205 11.2487 11.2487 11.6427 11.6427 k = 0.5139-0.2646 0.4082 ( 8212 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0393 -7.0393 -0.1248 -0.1248 0.7853 0.7853 1.1093 1.1093 4.8794 4.8794 6.9042 6.9042 11.2899 11.2899 11.6936 11.6936 k = 0.5069-0.2766 0.4082 ( 8218 PWs) bands (ev): -42.9951 -42.9951 -42.9919 -42.9919 -7.0394 -7.0394 -0.1265 -0.1265 0.7885 0.7885 1.1131 1.1131 4.8655 4.8655 6.8944 6.8944 11.3153 11.3153 11.7256 11.7256 k = 0.5000-0.2887 0.4082 ( 8232 PWs) bands (ev): -42.9951 -42.9951 -42.9920 -42.9920 -7.0394 -7.0394 -0.1271 -0.1271 0.7895 0.7895 1.1145 1.1145 4.8609 4.8609 6.8911 6.8911 11.3239 11.3239 11.7365 11.7365 Writing output data file Li2Te.save init_run : 0.17s CPU 0.29s WALL ( 1 calls) electrons : 73.34s CPU 74.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.33s CPU 74.39s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 327 calls) cegterg : 63.35s CPU 64.00s WALL ( 351 calls) Called by sum_band: Called by *egterg: h_psi : 52.10s CPU 52.80s WALL ( 5511 calls) s_psi : 1.02s CPU 1.03s WALL ( 5511 calls) g_psi : 0.17s CPU 0.16s WALL ( 4833 calls) cdiaghg : 11.86s CPU 11.97s WALL ( 5160 calls) cegterg:over : 1.74s CPU 1.73s WALL ( 4833 calls) cegterg:upda : 1.78s CPU 1.81s WALL ( 4833 calls) cegterg:last : 1.04s CPU 1.01s WALL ( 1063 calls) cdiaghg:chol : 0.72s CPU 0.76s WALL ( 5160 calls) cdiaghg:inve : 0.18s CPU 0.14s WALL ( 5160 calls) cdiaghg:para : 0.84s CPU 0.87s WALL ( 10320 calls) Called by h_psi: h_psi:vloc : 49.61s CPU 50.25s WALL ( 5511 calls) h_psi:vnl : 2.39s CPU 2.45s WALL ( 5511 calls) add_vuspsi : 1.27s CPU 1.21s WALL ( 5511 calls) General routines calbec : 1.11s CPU 1.22s WALL ( 5511 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 47.15s CPU 47.64s WALL ( 277772 calls) davcio : 0.17s CPU 0.19s WALL ( 654 calls) Parallel routines fft_scatter : 15.49s CPU 15.44s WALL ( 277787 calls) PWSCF : 1m23.90s CPU 1m35.23s WALL This run was terminated on: 20:18:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=