Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:55 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: ./Li2CdGe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 90 57 16 3374 1735 259 Max 91 58 17 3377 1763 263 Sum 3241 2077 583 121509 62847 9377 bravais-lattice index = 14 lattice parameter (alat) = 8.5720 a.u. unit-cell volume = 445.3757 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.571967 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0000000 0.0816327), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 -0.0000000 0.1938776), wk = 0.0030488 k( 21) = ( 0.2040816 -0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 -0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 -0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 -0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 0.0000000 0.3061224), wk = 0.0030488 k( 32) = ( 0.3163265 -0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 -0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 -0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 -0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 -0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 -0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 -0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 -0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 121509 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 62847 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 450, 30) NL pseudopotentials 0.26 Mb ( 225, 76) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3375) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 450, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) The potential is recalculated from file : ./Li2CdGe.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.9 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.5 secs Computing kpt #: 12 total cpu time spent up to now is 7.9 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.7 secs Computing kpt #: 15 total cpu time spent up to now is 9.0 secs Computing kpt #: 16 total cpu time spent up to now is 9.4 secs Computing kpt #: 17 total cpu time spent up to now is 9.8 secs Computing kpt #: 18 total cpu time spent up to now is 10.2 secs Computing kpt #: 19 total cpu time spent up to now is 10.6 secs Computing kpt #: 20 total cpu time spent up to now is 11.0 secs Computing kpt #: 21 total cpu time spent up to now is 11.4 secs Computing kpt #: 22 total cpu time spent up to now is 11.8 secs Computing kpt #: 23 total cpu time spent up to now is 12.2 secs Computing kpt #: 24 total cpu time spent up to now is 12.6 secs Computing kpt #: 25 total cpu time spent up to now is 13.0 secs Computing kpt #: 26 total cpu time spent up to now is 13.4 secs Computing kpt #: 27 total cpu time spent up to now is 13.8 secs Computing kpt #: 28 total cpu time spent up to now is 14.2 secs Computing kpt #: 29 total cpu time spent up to now is 14.6 secs Computing kpt #: 30 total cpu time spent up to now is 15.0 secs Computing kpt #: 31 total cpu time spent up to now is 15.4 secs Computing kpt #: 32 total cpu time spent up to now is 15.8 secs Computing kpt #: 33 total cpu time spent up to now is 16.2 secs Computing kpt #: 34 total cpu time spent up to now is 16.6 secs Computing kpt #: 35 total cpu time spent up to now is 17.0 secs Computing kpt #: 36 total cpu time spent up to now is 17.3 secs Computing kpt #: 37 total cpu time spent up to now is 17.7 secs Computing kpt #: 38 total cpu time spent up to now is 18.1 secs Computing kpt #: 39 total cpu time spent up to now is 18.4 secs Computing kpt #: 40 total cpu time spent up to now is 18.8 secs Computing kpt #: 41 total cpu time spent up to now is 19.2 secs Computing kpt #: 42 total cpu time spent up to now is 19.5 secs Computing kpt #: 43 total cpu time spent up to now is 19.9 secs Computing kpt #: 44 total cpu time spent up to now is 20.2 secs Computing kpt #: 45 total cpu time spent up to now is 20.6 secs Computing kpt #: 46 total cpu time spent up to now is 20.9 secs Computing kpt #: 47 total cpu time spent up to now is 21.3 secs Computing kpt #: 48 total cpu time spent up to now is 21.6 secs Computing kpt #: 49 total cpu time spent up to now is 21.9 secs Computing kpt #: 50 total cpu time spent up to now is 22.3 secs Computing kpt #: 51 total cpu time spent up to now is 22.6 secs Computing kpt #: 52 total cpu time spent up to now is 23.0 secs Computing kpt #: 53 total cpu time spent up to now is 23.3 secs Computing kpt #: 54 total cpu time spent up to now is 23.6 secs Computing kpt #: 55 total cpu time spent up to now is 24.0 secs Computing kpt #: 56 total cpu time spent up to now is 24.3 secs Computing kpt #: 57 total cpu time spent up to now is 24.6 secs Computing kpt #: 58 total cpu time spent up to now is 25.0 secs Computing kpt #: 59 total cpu time spent up to now is 25.4 secs Computing kpt #: 60 total cpu time spent up to now is 25.7 secs Computing kpt #: 61 total cpu time spent up to now is 26.2 secs Computing kpt #: 62 total cpu time spent up to now is 26.6 secs Computing kpt #: 63 total cpu time spent up to now is 27.1 secs Computing kpt #: 64 total cpu time spent up to now is 27.5 secs Computing kpt #: 65 total cpu time spent up to now is 27.9 secs Computing kpt #: 66 total cpu time spent up to now is 28.2 secs Computing kpt #: 67 total cpu time spent up to now is 28.6 secs Computing kpt #: 68 total cpu time spent up to now is 29.0 secs Computing kpt #: 69 total cpu time spent up to now is 29.3 secs Computing kpt #: 70 total cpu time spent up to now is 29.7 secs Computing kpt #: 71 total cpu time spent up to now is 30.0 secs Computing kpt #: 72 total cpu time spent up to now is 30.4 secs Computing kpt #: 73 total cpu time spent up to now is 30.7 secs Computing kpt #: 74 total cpu time spent up to now is 31.1 secs Computing kpt #: 75 total cpu time spent up to now is 31.4 secs Computing kpt #: 76 total cpu time spent up to now is 31.8 secs Computing kpt #: 77 total cpu time spent up to now is 32.1 secs Computing kpt #: 78 total cpu time spent up to now is 32.5 secs Computing kpt #: 79 total cpu time spent up to now is 32.8 secs Computing kpt #: 80 total cpu time spent up to now is 33.2 secs Computing kpt #: 81 total cpu time spent up to now is 33.5 secs Computing kpt #: 82 total cpu time spent up to now is 33.9 secs Computing kpt #: 83 total cpu time spent up to now is 34.3 secs Computing kpt #: 84 total cpu time spent up to now is 34.6 secs Computing kpt #: 85 total cpu time spent up to now is 35.0 secs Computing kpt #: 86 total cpu time spent up to now is 35.4 secs Computing kpt #: 87 total cpu time spent up to now is 35.8 secs Computing kpt #: 88 total cpu time spent up to now is 36.1 secs Computing kpt #: 89 total cpu time spent up to now is 36.5 secs Computing kpt #: 90 total cpu time spent up to now is 36.9 secs Computing kpt #: 91 total cpu time spent up to now is 37.3 secs Computing kpt #: 92 total cpu time spent up to now is 37.7 secs Computing kpt #: 93 total cpu time spent up to now is 38.1 secs Computing kpt #: 94 total cpu time spent up to now is 38.5 secs Computing kpt #: 95 total cpu time spent up to now is 38.9 secs Computing kpt #: 96 total cpu time spent up to now is 39.3 secs Computing kpt #: 97 total cpu time spent up to now is 39.6 secs Computing kpt #: 98 total cpu time spent up to now is 40.0 secs Computing kpt #: 99 total cpu time spent up to now is 40.4 secs Computing kpt #: 100 total cpu time spent up to now is 40.8 secs Computing kpt #: 101 total cpu time spent up to now is 41.2 secs Computing kpt #: 102 total cpu time spent up to now is 41.6 secs Computing kpt #: 103 total cpu time spent up to now is 42.0 secs Computing kpt #: 104 total cpu time spent up to now is 42.4 secs Computing kpt #: 105 total cpu time spent up to now is 42.9 secs Computing kpt #: 106 total cpu time spent up to now is 43.3 secs Computing kpt #: 107 total cpu time spent up to now is 43.8 secs Computing kpt #: 108 total cpu time spent up to now is 44.2 secs Computing kpt #: 109 total cpu time spent up to now is 44.6 secs Computing kpt #: 110 total cpu time spent up to now is 44.9 secs Computing kpt #: 111 total cpu time spent up to now is 45.3 secs Computing kpt #: 112 total cpu time spent up to now is 45.7 secs Computing kpt #: 113 total cpu time spent up to now is 46.1 secs Computing kpt #: 114 total cpu time spent up to now is 46.5 secs Computing kpt #: 115 total cpu time spent up to now is 46.9 secs Computing kpt #: 116 total cpu time spent up to now is 47.3 secs Computing kpt #: 117 total cpu time spent up to now is 47.7 secs Computing kpt #: 118 total cpu time spent up to now is 48.1 secs Computing kpt #: 119 total cpu time spent up to now is 48.5 secs Computing kpt #: 120 total cpu time spent up to now is 48.9 secs Computing kpt #: 121 total cpu time spent up to now is 49.3 secs Computing kpt #: 122 total cpu time spent up to now is 49.7 secs Computing kpt #: 123 total cpu time spent up to now is 50.1 secs Computing kpt #: 124 total cpu time spent up to now is 50.5 secs Computing kpt #: 125 total cpu time spent up to now is 50.9 secs Computing kpt #: 126 total cpu time spent up to now is 51.3 secs Computing kpt #: 127 total cpu time spent up to now is 51.6 secs Computing kpt #: 128 total cpu time spent up to now is 52.0 secs Computing kpt #: 129 total cpu time spent up to now is 52.4 secs Computing kpt #: 130 total cpu time spent up to now is 52.8 secs Computing kpt #: 131 total cpu time spent up to now is 53.2 secs Computing kpt #: 132 total cpu time spent up to now is 53.6 secs Computing kpt #: 133 total cpu time spent up to now is 54.0 secs Computing kpt #: 134 total cpu time spent up to now is 54.4 secs Computing kpt #: 135 total cpu time spent up to now is 54.8 secs Computing kpt #: 136 total cpu time spent up to now is 55.2 secs Computing kpt #: 137 total cpu time spent up to now is 55.5 secs Computing kpt #: 138 total cpu time spent up to now is 55.9 secs Computing kpt #: 139 total cpu time spent up to now is 56.3 secs Computing kpt #: 140 total cpu time spent up to now is 56.7 secs Computing kpt #: 141 total cpu time spent up to now is 57.1 secs Computing kpt #: 142 total cpu time spent up to now is 57.6 secs Computing kpt #: 143 total cpu time spent up to now is 57.9 secs Computing kpt #: 144 total cpu time spent up to now is 58.4 secs Computing kpt #: 145 total cpu time spent up to now is 58.8 secs Computing kpt #: 146 total cpu time spent up to now is 59.2 secs Computing kpt #: 147 total cpu time spent up to now is 59.6 secs Computing kpt #: 148 total cpu time spent up to now is 60.0 secs Computing kpt #: 149 total cpu time spent up to now is 60.4 secs Computing kpt #: 150 total cpu time spent up to now is 60.8 secs Computing kpt #: 151 total cpu time spent up to now is 61.2 secs Computing kpt #: 152 total cpu time spent up to now is 61.6 secs Computing kpt #: 153 total cpu time spent up to now is 62.0 secs Computing kpt #: 154 total cpu time spent up to now is 62.4 secs Computing kpt #: 155 total cpu time spent up to now is 62.7 secs Computing kpt #: 156 total cpu time spent up to now is 63.1 secs Computing kpt #: 157 total cpu time spent up to now is 63.5 secs Computing kpt #: 158 total cpu time spent up to now is 63.9 secs Computing kpt #: 159 total cpu time spent up to now is 64.3 secs Computing kpt #: 160 total cpu time spent up to now is 64.7 secs Computing kpt #: 161 total cpu time spent up to now is 65.0 secs Computing kpt #: 162 total cpu time spent up to now is 65.4 secs Computing kpt #: 163 total cpu time spent up to now is 65.8 secs Computing kpt #: 164 total cpu time spent up to now is 66.1 secs Computing kpt #: 165 total cpu time spent up to now is 66.5 secs Computing kpt #: 166 total cpu time spent up to now is 66.9 secs Computing kpt #: 167 total cpu time spent up to now is 67.2 secs Computing kpt #: 168 total cpu time spent up to now is 67.6 secs Computing kpt #: 169 total cpu time spent up to now is 67.9 secs Computing kpt #: 170 total cpu time spent up to now is 68.3 secs Computing kpt #: 171 total cpu time spent up to now is 68.6 secs Computing kpt #: 172 total cpu time spent up to now is 69.0 secs Computing kpt #: 173 total cpu time spent up to now is 69.3 secs Computing kpt #: 174 total cpu time spent up to now is 69.6 secs Computing kpt #: 175 total cpu time spent up to now is 70.0 secs Computing kpt #: 176 total cpu time spent up to now is 70.3 secs Computing kpt #: 177 total cpu time spent up to now is 70.6 secs Computing kpt #: 178 total cpu time spent up to now is 70.9 secs Computing kpt #: 179 total cpu time spent up to now is 71.3 secs Computing kpt #: 180 total cpu time spent up to now is 71.6 secs Computing kpt #: 181 total cpu time spent up to now is 71.9 secs Computing kpt #: 182 total cpu time spent up to now is 72.3 secs Computing kpt #: 183 total cpu time spent up to now is 72.6 secs Computing kpt #: 184 total cpu time spent up to now is 72.9 secs Computing kpt #: 185 total cpu time spent up to now is 73.2 secs Computing kpt #: 186 total cpu time spent up to now is 73.6 secs Computing kpt #: 187 total cpu time spent up to now is 73.9 secs Computing kpt #: 188 total cpu time spent up to now is 74.2 secs Computing kpt #: 189 total cpu time spent up to now is 74.5 secs Computing kpt #: 190 total cpu time spent up to now is 74.9 secs Computing kpt #: 191 total cpu time spent up to now is 75.2 secs Computing kpt #: 192 total cpu time spent up to now is 75.5 secs Computing kpt #: 193 total cpu time spent up to now is 75.8 secs Computing kpt #: 194 total cpu time spent up to now is 76.2 secs Computing kpt #: 195 total cpu time spent up to now is 76.7 secs Computing kpt #: 196 total cpu time spent up to now is 77.2 secs Computing kpt #: 197 total cpu time spent up to now is 77.7 secs Computing kpt #: 198 total cpu time spent up to now is 78.1 secs Computing kpt #: 199 total cpu time spent up to now is 78.4 secs Computing kpt #: 200 total cpu time spent up to now is 78.8 secs Computing kpt #: 201 total cpu time spent up to now is 79.1 secs Computing kpt #: 202 total cpu time spent up to now is 79.5 secs Computing kpt #: 203 total cpu time spent up to now is 79.8 secs Computing kpt #: 204 total cpu time spent up to now is 80.2 secs Computing kpt #: 205 total cpu time spent up to now is 80.5 secs Computing kpt #: 206 total cpu time spent up to now is 80.9 secs Computing kpt #: 207 total cpu time spent up to now is 81.3 secs Computing kpt #: 208 total cpu time spent up to now is 81.6 secs Computing kpt #: 209 total cpu time spent up to now is 82.0 secs Computing kpt #: 210 total cpu time spent up to now is 82.4 secs Computing kpt #: 211 total cpu time spent up to now is 82.8 secs Computing kpt #: 212 total cpu time spent up to now is 83.1 secs Computing kpt #: 213 total cpu time spent up to now is 83.5 secs Computing kpt #: 214 total cpu time spent up to now is 83.9 secs Computing kpt #: 215 total cpu time spent up to now is 84.3 secs Computing kpt #: 216 total cpu time spent up to now is 84.7 secs Computing kpt #: 217 total cpu time spent up to now is 85.0 secs Computing kpt #: 218 total cpu time spent up to now is 85.4 secs Computing kpt #: 219 total cpu time spent up to now is 85.8 secs Computing kpt #: 220 total cpu time spent up to now is 86.2 secs Computing kpt #: 221 total cpu time spent up to now is 86.6 secs Computing kpt #: 222 total cpu time spent up to now is 87.0 secs Computing kpt #: 223 total cpu time spent up to now is 87.4 secs Computing kpt #: 224 total cpu time spent up to now is 87.7 secs Computing kpt #: 225 total cpu time spent up to now is 88.1 secs Computing kpt #: 226 total cpu time spent up to now is 88.5 secs Computing kpt #: 227 total cpu time spent up to now is 88.9 secs Computing kpt #: 228 total cpu time spent up to now is 89.3 secs Computing kpt #: 229 total cpu time spent up to now is 89.7 secs Computing kpt #: 230 total cpu time spent up to now is 90.2 secs Computing kpt #: 231 total cpu time spent up to now is 90.5 secs Computing kpt #: 232 total cpu time spent up to now is 90.9 secs Computing kpt #: 233 total cpu time spent up to now is 91.3 secs Computing kpt #: 234 total cpu time spent up to now is 91.7 secs Computing kpt #: 235 total cpu time spent up to now is 92.0 secs Computing kpt #: 236 total cpu time spent up to now is 92.4 secs Computing kpt #: 237 total cpu time spent up to now is 92.8 secs Computing kpt #: 238 total cpu time spent up to now is 93.1 secs Computing kpt #: 239 total cpu time spent up to now is 93.5 secs Computing kpt #: 240 total cpu time spent up to now is 93.8 secs Computing kpt #: 241 total cpu time spent up to now is 94.2 secs Computing kpt #: 242 total cpu time spent up to now is 94.5 secs Computing kpt #: 243 total cpu time spent up to now is 94.9 secs Computing kpt #: 244 total cpu time spent up to now is 95.2 secs Computing kpt #: 245 total cpu time spent up to now is 95.6 secs Computing kpt #: 246 total cpu time spent up to now is 95.9 secs Computing kpt #: 247 total cpu time spent up to now is 96.3 secs Computing kpt #: 248 total cpu time spent up to now is 96.7 secs Computing kpt #: 249 total cpu time spent up to now is 97.0 secs Computing kpt #: 250 total cpu time spent up to now is 97.4 secs Computing kpt #: 251 total cpu time spent up to now is 97.8 secs Computing kpt #: 252 total cpu time spent up to now is 98.2 secs Computing kpt #: 253 total cpu time spent up to now is 98.6 secs Computing kpt #: 254 total cpu time spent up to now is 99.0 secs Computing kpt #: 255 total cpu time spent up to now is 99.4 secs Computing kpt #: 256 total cpu time spent up to now is 99.7 secs Computing kpt #: 257 total cpu time spent up to now is 100.1 secs Computing kpt #: 258 total cpu time spent up to now is 100.5 secs Computing kpt #: 259 total cpu time spent up to now is 100.9 secs Computing kpt #: 260 total cpu time spent up to now is 101.2 secs Computing kpt #: 261 total cpu time spent up to now is 101.6 secs Computing kpt #: 262 total cpu time spent up to now is 102.0 secs Computing kpt #: 263 total cpu time spent up to now is 102.3 secs Computing kpt #: 264 total cpu time spent up to now is 102.7 secs Computing kpt #: 265 total cpu time spent up to now is 103.1 secs Computing kpt #: 266 total cpu time spent up to now is 103.4 secs Computing kpt #: 267 total cpu time spent up to now is 103.8 secs Computing kpt #: 268 total cpu time spent up to now is 104.1 secs Computing kpt #: 269 total cpu time spent up to now is 104.5 secs Computing kpt #: 270 total cpu time spent up to now is 104.8 secs Computing kpt #: 271 total cpu time spent up to now is 105.1 secs Computing kpt #: 272 total cpu time spent up to now is 105.5 secs Computing kpt #: 273 total cpu time spent up to now is 105.8 secs Computing kpt #: 274 total cpu time spent up to now is 106.2 secs Computing kpt #: 275 total cpu time spent up to now is 106.5 secs Computing kpt #: 276 total cpu time spent up to now is 106.8 secs Computing kpt #: 277 total cpu time spent up to now is 107.2 secs Computing kpt #: 278 total cpu time spent up to now is 107.5 secs Computing kpt #: 279 total cpu time spent up to now is 107.8 secs Computing kpt #: 280 total cpu time spent up to now is 108.2 secs Computing kpt #: 281 total cpu time spent up to now is 108.5 secs Computing kpt #: 282 total cpu time spent up to now is 108.8 secs Computing kpt #: 283 total cpu time spent up to now is 109.2 secs Computing kpt #: 284 total cpu time spent up to now is 109.5 secs Computing kpt #: 285 total cpu time spent up to now is 109.9 secs Computing kpt #: 286 total cpu time spent up to now is 110.2 secs Computing kpt #: 287 total cpu time spent up to now is 110.5 secs Computing kpt #: 288 total cpu time spent up to now is 110.9 secs Computing kpt #: 289 total cpu time spent up to now is 111.2 secs Computing kpt #: 290 total cpu time spent up to now is 111.6 secs Computing kpt #: 291 total cpu time spent up to now is 111.9 secs Computing kpt #: 292 total cpu time spent up to now is 112.3 secs Computing kpt #: 293 total cpu time spent up to now is 112.7 secs Computing kpt #: 294 total cpu time spent up to now is 113.0 secs Computing kpt #: 295 total cpu time spent up to now is 113.4 secs Computing kpt #: 296 total cpu time spent up to now is 113.8 secs Computing kpt #: 297 total cpu time spent up to now is 114.2 secs Computing kpt #: 298 total cpu time spent up to now is 114.6 secs Computing kpt #: 299 total cpu time spent up to now is 114.9 secs Computing kpt #: 300 total cpu time spent up to now is 115.3 secs Computing kpt #: 301 total cpu time spent up to now is 115.7 secs Computing kpt #: 302 total cpu time spent up to now is 116.1 secs Computing kpt #: 303 total cpu time spent up to now is 116.5 secs Computing kpt #: 304 total cpu time spent up to now is 116.9 secs Computing kpt #: 305 total cpu time spent up to now is 117.2 secs Computing kpt #: 306 total cpu time spent up to now is 117.6 secs Computing kpt #: 307 total cpu time spent up to now is 118.0 secs Computing kpt #: 308 total cpu time spent up to now is 118.4 secs Computing kpt #: 309 total cpu time spent up to now is 118.8 secs Computing kpt #: 310 total cpu time spent up to now is 119.2 secs Computing kpt #: 311 total cpu time spent up to now is 119.6 secs Computing kpt #: 312 total cpu time spent up to now is 119.9 secs Computing kpt #: 313 total cpu time spent up to now is 120.3 secs Computing kpt #: 314 total cpu time spent up to now is 120.6 secs Computing kpt #: 315 total cpu time spent up to now is 121.0 secs Computing kpt #: 316 total cpu time spent up to now is 121.3 secs Computing kpt #: 317 total cpu time spent up to now is 121.7 secs Computing kpt #: 318 total cpu time spent up to now is 122.0 secs Computing kpt #: 319 total cpu time spent up to now is 122.4 secs Computing kpt #: 320 total cpu time spent up to now is 122.7 secs Computing kpt #: 321 total cpu time spent up to now is 123.0 secs Computing kpt #: 322 total cpu time spent up to now is 123.4 secs Computing kpt #: 323 total cpu time spent up to now is 123.7 secs Computing kpt #: 324 total cpu time spent up to now is 124.0 secs Computing kpt #: 325 total cpu time spent up to now is 124.4 secs Computing kpt #: 326 total cpu time spent up to now is 124.7 secs Computing kpt #: 327 total cpu time spent up to now is 125.1 secs Computing kpt #: 328 total cpu time spent up to now is 125.4 secs ethr = 4.55E-08, avg # of iterations = 16.7 total cpu time spent up to now is 125.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6045 -2.6045 -2.3592 -2.3592 -2.3592 -2.3592 -1.7171 -1.7171 -1.6501 -1.6501 -1.6501 -1.6501 6.3458 6.3458 6.8850 6.8850 7.1446 7.1446 7.1446 7.1446 10.3133 10.3133 10.3133 10.3133 10.3574 10.3574 k = 0.0102-0.0059 0.0083 ( 7803 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6035 -2.6035 -2.3592 -2.3592 -2.3592 -2.3592 -1.7170 -1.7170 -1.6502 -1.6502 -1.6501 -1.6501 6.3190 6.3190 6.8929 6.8929 7.1397 7.1397 7.1614 7.1614 10.3148 10.3148 10.3165 10.3165 10.3600 10.3600 k = 0.0204-0.0118 0.0167 ( 7811 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6002 -2.6002 -2.3592 -2.3592 -2.3591 -2.3591 -1.7168 -1.7168 -1.6504 -1.6504 -1.6499 -1.6499 6.2494 6.2494 6.9031 6.9031 7.1252 7.1252 7.2149 7.2149 10.3182 10.3182 10.3260 10.3260 10.3685 10.3685 k = 0.0306-0.0177 0.0250 ( 7811 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.5949 -2.5949 -2.3590 -2.3590 -2.3589 -2.3589 -1.7164 -1.7164 -1.6508 -1.6508 -1.6497 -1.6497 6.1555 6.1555 6.8990 6.8990 7.1015 7.1015 7.3032 7.3032 10.3223 10.3223 10.3416 10.3416 10.3841 10.3841 k = 0.0408-0.0236 0.0333 ( 7811 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5875 -2.5875 -2.3588 -2.3588 -2.3587 -2.3587 -1.7159 -1.7159 -1.6513 -1.6513 -1.6494 -1.6494 6.0498 6.0498 6.8788 6.8788 7.0691 7.0691 7.4159 7.4159 10.3261 10.3261 10.3627 10.3627 10.4071 10.4071 k = 0.0510-0.0295 0.0417 ( 7819 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5782 -2.5782 -2.3584 -2.3584 -2.3584 -2.3584 -1.7153 -1.7153 -1.6519 -1.6519 -1.6491 -1.6491 5.9388 5.9388 6.8459 6.8459 7.0285 7.0285 7.5430 7.5430 10.3295 10.3295 10.3888 10.3888 10.4371 10.4371 k = 0.0612-0.0353 0.0500 ( 7823 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5672 -2.5672 -2.3581 -2.3581 -2.3577 -2.3577 -1.7146 -1.7146 -1.6526 -1.6526 -1.6486 -1.6486 5.8261 5.8261 6.8033 6.8033 6.9806 6.9806 7.6783 7.6783 10.3327 10.3327 10.4193 10.4193 10.4733 10.4733 k = 0.0714-0.0412 0.0583 ( 7827 PWs) bands (ev): -39.2398 -39.2398 -39.2281 -39.2281 -2.5546 -2.5546 -2.3576 -2.3576 -2.3565 -2.3565 -1.7137 -1.7137 -1.6531 -1.6531 -1.6481 -1.6481 5.7135 5.7135 6.7528 6.7528 6.9262 6.9262 7.8177 7.8177 10.3359 10.3359 10.4530 10.4530 10.5146 10.5146 k = 0.0816-0.0471 0.0667 ( 7827 PWs) bands (ev): -39.2397 -39.2397 -39.2282 -39.2282 -2.5408 -2.5408 -2.3572 -2.3572 -2.3547 -2.3547 -1.7127 -1.7127 -1.6536 -1.6536 -1.6475 -1.6475 5.6021 5.6021 6.6959 6.6959 6.8661 6.8661 7.9582 7.9582 10.3392 10.3392 10.4878 10.4878 10.5606 10.5606 k = 0.0918-0.0530 0.0750 ( 7827 PWs) bands (ev): -39.2397 -39.2397 -39.2282 -39.2282 -2.5262 -2.5262 -2.3566 -2.3566 -2.3517 -2.3517 -1.7115 -1.7115 -1.6538 -1.6538 -1.6467 -1.6467 5.4926 5.4926 6.6336 6.6336 6.8012 6.8012 8.0966 8.0966 10.3428 10.3428 10.5142 10.5142 10.6104 10.6104 k = 0.1020-0.0589 0.0833 ( 7843 PWs) bands (ev): -39.2396 -39.2396 -39.2283 -39.2283 -2.5115 -2.5115 -2.3560 -2.3560 -2.3472 -2.3472 -1.7103 -1.7103 -1.6536 -1.6536 -1.6460 -1.6460 5.3854 5.3854 6.5669 6.5669 6.7322 6.7322 8.2290 8.2290 10.3466 10.3466 10.4726 10.4726 10.6340 10.6340 k = 0.1122-0.0648 0.0916 ( 7835 PWs) bands (ev): -39.2395 -39.2395 -39.2284 -39.2284 -2.4975 -2.4975 -2.3554 -2.3554 -2.3405 -2.3405 -1.7089 -1.7089 -1.6530 -1.6530 -1.6451 -1.6451 5.2809 5.2809 6.4966 6.4966 6.6599 6.6599 8.3498 8.3498 10.3487 10.3487 10.3506 10.3506 10.6587 10.6587 k = 0.1224-0.0707 0.1000 ( 7839 PWs) bands (ev): -39.2394 -39.2394 -39.2284 -39.2284 -2.4849 -2.4849 -2.3547 -2.3547 -2.3308 -2.3308 -1.7074 -1.7074 -1.6517 -1.6517 -1.6441 -1.6441 5.1792 5.1792 6.4235 6.4235 6.5849 6.5849 8.4509 8.4509 10.2266 10.2266 10.3549 10.3549 10.7046 10.7046 k = 0.1327-0.0766 0.1083 ( 7843 PWs) bands (ev): -39.2393 -39.2393 -39.2285 -39.2285 -2.4747 -2.4747 -2.3540 -2.3540 -2.3176 -2.3176 -1.7058 -1.7058 -1.6496 -1.6496 -1.6431 -1.6431 5.0804 5.0804 6.3481 6.3481 6.5078 6.5078 8.5215 8.5215 10.1329 10.1329 10.3594 10.3594 10.7570 10.7570 k = 0.1429-0.0825 0.1166 ( 7851 PWs) bands (ev): -39.2392 -39.2392 -39.2286 -39.2286 -2.4673 -2.4673 -2.3532 -2.3532 -2.3006 -2.3006 -1.7042 -1.7042 -1.6464 -1.6464 -1.6420 -1.6420 4.9847 4.9847 6.2710 6.2710 6.4292 6.4292 8.5492 8.5492 10.0830 10.0830 10.3642 10.3642 10.8132 10.8132 k = 0.1531-0.0884 0.1250 ( 7847 PWs) bands (ev): -39.2391 -39.2391 -39.2287 -39.2287 -2.4628 -2.4628 -2.3523 -2.3523 -2.2800 -2.2800 -1.7024 -1.7024 -1.6418 -1.6418 -1.6407 -1.6407 4.8920 4.8920 6.1929 6.1929 6.3496 6.3496 8.5261 8.5261 10.0863 10.0863 10.3691 10.3691 10.8727 10.8727 k = 0.1633-0.0943 0.1333 ( 7851 PWs) bands (ev): -39.2390 -39.2390 -39.2288 -39.2288 -2.4607 -2.4607 -2.3515 -2.3515 -2.2565 -2.2565 -1.7006 -1.7006 -1.6394 -1.6394 -1.6355 -1.6355 4.8024 4.8024 6.1140 6.1140 6.2694 6.2694 8.4534 8.4534 10.1419 10.1419 10.3743 10.3743 10.9352 10.9352 k = 0.1735-0.1002 0.1416 ( 7859 PWs) bands (ev): -39.2389 -39.2389 -39.2290 -39.2290 -2.4607 -2.4607 -2.3506 -2.3506 -2.2309 -2.2309 -1.6987 -1.6987 -1.6380 -1.6380 -1.6272 -1.6272 4.7160 4.7160 6.0348 6.0348 6.1890 6.1890 8.3410 8.3410 10.2406 10.2406 10.3796 10.3796 11.0004 11.0004 k = 0.1837-0.1060 0.1500 ( 7847 PWs) bands (ev): -39.2387 -39.2387 -39.2291 -39.2291 -2.4624 -2.4624 -2.3496 -2.3496 -2.2040 -2.2040 -1.6967 -1.6967 -1.6366 -1.6366 -1.6165 -1.6165 4.6327 4.6327 5.9558 5.9558 6.1088 6.1088 8.2007 8.2007 10.3710 10.3710 10.3851 10.3851 11.0685 11.0685 k = 0.1939-0.1119 0.1583 ( 7855 PWs) bands (ev): -39.2386 -39.2386 -39.2292 -39.2292 -2.4655 -2.4655 -2.3487 -2.3487 -2.1766 -2.1766 -1.6947 -1.6947 -1.6350 -1.6350 -1.6028 -1.6028 4.5525 4.5525 5.8771 5.8771 6.0291 6.0291 8.0420 8.0420 10.3907 10.3907 10.5236 10.5236 11.1393 11.1393 k = 0.2041-0.1178 0.1666 ( 7871 PWs) bands (ev): -39.2385 -39.2385 -39.2293 -39.2293 -2.4696 -2.4696 -2.3477 -2.3477 -2.1494 -2.1494 -1.6927 -1.6927 -1.6333 -1.6333 -1.5858 -1.5858 4.4753 4.4753 5.7991 5.7991 5.9501 5.9501 7.8719 7.8719 10.3965 10.3965 10.6917 10.6917 11.2128 11.2128 k = 0.2143-0.1237 0.1750 ( 7864 PWs) bands (ev): -39.2383 -39.2383 -39.2294 -39.2294 -2.4746 -2.4746 -2.3466 -2.3466 -2.1231 -2.1231 -1.6906 -1.6906 -1.6316 -1.6316 -1.5650 -1.5650 4.4013 4.4013 5.7221 5.7221 5.8721 5.8721 7.6948 7.6948 10.4023 10.4023 10.8710 10.8710 11.2891 11.2891 k = 0.2245-0.1296 0.1833 ( 7872 PWs) bands (ev): -39.2382 -39.2382 -39.2296 -39.2296 -2.4804 -2.4804 -2.3456 -2.3456 -2.0983 -2.0983 -1.6885 -1.6885 -1.6297 -1.6297 -1.5399 -1.5399 4.3302 4.3302 5.6463 5.6463 5.7953 5.7953 7.5137 7.5137 10.4082 10.4082 11.0584 11.0584 11.3683 11.3683 k = 0.2347-0.1355 0.1916 ( 7884 PWs) bands (ev): -39.2381 -39.2381 -39.2297 -39.2297 -2.4868 -2.4868 -2.3446 -2.3446 -2.0754 -2.0754 -1.6864 -1.6864 -1.6278 -1.6278 -1.5104 -1.5104 4.2620 4.2620 5.5718 5.5718 5.7200 5.7200 7.3307 7.3307 10.4141 10.4141 11.2517 11.2517 11.4507 11.4507 k = 0.2449-0.1414 0.2000 ( 7884 PWs) bands (ev): -39.2380 -39.2380 -39.2298 -39.2298 -2.4937 -2.4937 -2.3435 -2.3435 -2.0547 -2.0547 -1.6844 -1.6844 -1.6258 -1.6258 -1.4763 -1.4763 4.1968 4.1968 5.4989 5.4989 5.6463 5.6463 7.1473 7.1473 10.4200 10.4200 11.4474 11.4474 11.5381 11.5381 k = 0.2551-0.1473 0.2083 ( 7884 PWs) bands (ev): -39.2378 -39.2378 -39.2299 -39.2299 -2.5012 -2.5012 -2.3425 -2.3425 -2.0363 -2.0363 -1.6823 -1.6823 -1.6237 -1.6237 -1.4375 -1.4375 4.1344 4.1344 5.4278 5.4278 5.5744 5.5744 6.9646 6.9646 10.4259 10.4259 11.6083 11.6083 11.6666 11.6666 k = 0.2653-0.1532 0.2166 ( 7888 PWs) bands (ev): -39.2377 -39.2377 -39.2300 -39.2300 -2.5090 -2.5090 -2.3414 -2.3414 -2.0202 -2.0202 -1.6803 -1.6803 -1.6216 -1.6216 -1.3943 -1.3943 4.0747 4.0747 5.3586 5.3586 5.5045 5.5045 6.7833 6.7833 10.4318 10.4318 11.7048 11.7048 11.8625 11.8625 k = 0.2755-0.1591 0.2250 ( 7872 PWs) bands (ev): -39.2375 -39.2375 -39.2302 -39.2302 -2.5171 -2.5171 -2.3404 -2.3404 -2.0062 -2.0062 -1.6784 -1.6784 -1.6194 -1.6194 -1.3470 -1.3470 4.0178 4.0178 5.2915 5.2915 5.4366 5.4366 6.6043 6.6043 10.4376 10.4376 11.7979 11.7979 11.9582 11.9582 k = 0.2857-0.1650 0.2333 ( 7872 PWs) bands (ev): -39.2374 -39.2374 -39.2303 -39.2303 -2.5254 -2.5254 -2.3393 -2.3393 -1.9943 -1.9943 -1.6764 -1.6764 -1.6171 -1.6171 -1.2960 -1.2960 3.9634 3.9634 5.2265 5.2265 5.3709 5.3709 6.4280 6.4280 10.4433 10.4433 11.8925 11.8925 12.0564 12.0564 k = 0.2959-0.1708 0.2416 ( 7856 PWs) bands (ev): -39.2373 -39.2373 -39.2304 -39.2304 -2.5339 -2.5339 -2.3383 -2.3383 -1.9840 -1.9840 -1.6746 -1.6746 -1.6148 -1.6148 -1.2417 -1.2417 3.9116 3.9116 5.1638 5.1638 5.3076 5.3076 6.2550 6.2550 10.4489 10.4489 11.9893 11.9893 12.1569 12.1569 k = 0.3061-0.1767 0.2499 ( 7856 PWs) bands (ev): -39.2371 -39.2371 -39.2305 -39.2305 -2.5426 -2.5426 -2.3373 -2.3373 -1.9752 -1.9752 -1.6728 -1.6728 -1.6124 -1.6124 -1.1846 -1.1846 3.8623 3.8623 5.1036 5.1036 5.2467 5.2467 6.0859 6.0859 10.4544 10.4544 12.0881 12.0881 12.2597 12.2597 k = 0.3163-0.1826 0.2583 ( 7860 PWs) bands (ev): -39.2370 -39.2370 -39.2306 -39.2306 -2.5512 -2.5512 -2.3363 -2.3363 -1.9676 -1.9676 -1.6711 -1.6711 -1.6100 -1.6100 -1.1251 -1.1251 3.8153 3.8153 5.0458 5.0458 5.1884 5.1884 5.9210 5.9210 10.4598 10.4598 12.1890 12.1890 12.3646 12.3646 k = 0.3265-0.1885 0.2666 ( 7864 PWs) bands (ev): -39.2369 -39.2369 -39.2307 -39.2307 -2.5599 -2.5599 -2.3354 -2.3354 -1.9610 -1.9610 -1.6695 -1.6695 -1.6076 -1.6076 -1.0638 -1.0638 3.7705 3.7705 4.9907 4.9907 5.1327 5.1327 5.7608 5.7608 10.4649 10.4649 12.2919 12.2919 12.4716 12.4716 k = 0.3367-0.1944 0.2749 ( 7856 PWs) bands (ev): -39.2368 -39.2368 -39.2308 -39.2308 -2.5684 -2.5684 -2.3344 -2.3344 -1.9554 -1.9554 -1.6679 -1.6679 -1.6053 -1.6053 -1.0012 -1.0012 3.7279 3.7279 4.9382 4.9382 5.0797 5.0797 5.6059 5.6059 10.4699 10.4699 12.3964 12.3964 12.5806 12.5806 k = 0.3469-0.2003 0.2833 ( 7856 PWs) bands (ev): -39.2367 -39.2367 -39.2309 -39.2309 -2.5768 -2.5768 -2.3335 -2.3335 -1.9504 -1.9504 -1.6665 -1.6665 -1.6029 -1.6029 -0.9377 -0.9377 3.6873 3.6873 4.8886 4.8886 5.0296 5.0296 5.4566 5.4566 10.4747 10.4747 12.5026 12.5026 12.6913 12.6913 k = 0.3571-0.2062 0.2916 ( 7860 PWs) bands (ev): -39.2366 -39.2366 -39.2310 -39.2310 -2.5850 -2.5850 -2.3327 -2.3327 -1.9460 -1.9460 -1.6651 -1.6651 -1.6006 -1.6006 -0.8738 -0.8738 3.6487 3.6487 4.8417 4.8417 4.9823 4.9823 5.3136 5.3136 10.4792 10.4792 12.6100 12.6100 12.8036 12.8036 k = 0.3673-0.2121 0.2999 ( 7852 PWs) bands (ev): -39.2364 -39.2364 -39.2311 -39.2311 -2.5929 -2.5929 -2.3319 -2.3319 -1.9422 -1.9422 -1.6638 -1.6638 -1.5984 -1.5984 -0.8102 -0.8102 3.6120 3.6120 4.7978 4.7978 4.9380 4.9380 5.1773 5.1773 10.4835 10.4835 12.7184 12.7184 12.9171 12.9171 k = 0.3776-0.2180 0.3083 ( 7860 PWs) bands (ev): -39.2363 -39.2363 -39.2312 -39.2312 -2.6005 -2.6005 -2.3311 -2.3311 -1.9388 -1.9388 -1.6626 -1.6626 -1.5962 -1.5962 -0.7472 -0.7472 3.5770 3.5770 4.7568 4.7568 4.8967 4.8967 5.0485 5.0485 10.4876 10.4876 12.8274 12.8274 13.0317 13.0317 k = 0.3878-0.2239 0.3166 ( 7868 PWs) bands (ev): -39.2363 -39.2363 -39.2313 -39.2313 -2.6076 -2.6076 -2.3304 -2.3304 -1.9358 -1.9358 -1.6615 -1.6615 -1.5941 -1.5941 -0.6856 -0.6856 3.5437 3.5437 4.7188 4.7188 4.8585 4.8585 4.9276 4.9276 10.4914 10.4914 12.9365 12.9365 13.1467 13.1467 k = 0.3980-0.2298 0.3249 ( 7876 PWs) bands (ev): -39.2362 -39.2362 -39.2314 -39.2314 -2.6144 -2.6144 -2.3297 -2.3297 -1.9331 -1.9331 -1.6605 -1.6605 -1.5922 -1.5922 -0.6259 -0.6259 3.5121 3.5121 4.6836 4.6836 4.8155 4.8155 4.8235 4.8235 10.4949 10.4949 13.0451 13.0451 13.2617 13.2617 k = 0.4082-0.2357 0.3333 ( 7868 PWs) bands (ev): -39.2361 -39.2361 -39.2315 -39.2315 -2.6206 -2.6206 -2.3291 -2.3291 -1.9307 -1.9307 -1.6596 -1.6596 -1.5903 -1.5903 -0.5687 -0.5687 3.4822 3.4822 4.6504 4.6504 4.7135 4.7135 4.7916 4.7916 10.4981 10.4981 13.1523 13.1523 13.3761 13.3761 k = 0.4184-0.2415 0.3416 ( 7868 PWs) bands (ev): -39.2360 -39.2360 -39.2315 -39.2315 -2.6263 -2.6263 -2.3286 -2.3286 -1.9286 -1.9286 -1.6588 -1.6588 -1.5887 -1.5887 -0.5149 -0.5149 3.4540 3.4540 4.6069 4.6069 4.6349 4.6349 4.7629 4.7629 10.5010 10.5010 13.2573 13.2573 13.4887 13.4887 k = 0.4286-0.2474 0.3499 ( 7860 PWs) bands (ev): -39.2359 -39.2359 -39.2316 -39.2316 -2.6315 -2.6315 -2.3281 -2.3281 -1.9268 -1.9268 -1.6581 -1.6581 -1.5871 -1.5871 -0.4650 -0.4650 3.4277 3.4277 4.5304 4.5304 4.6025 4.6025 4.7376 4.7376 10.5036 10.5036 13.3586 13.3586 13.5985 13.5985 k = 0.4388-0.2533 0.3583 ( 7860 PWs) bands (ev): -39.2359 -39.2359 -39.2317 -39.2317 -2.6360 -2.6360 -2.3277 -2.3277 -1.9253 -1.9253 -1.6575 -1.6575 -1.5858 -1.5858 -0.4198 -0.4198 3.4037 3.4037 4.4583 4.4583 4.5796 4.5796 4.7155 4.7155 10.5058 10.5058 13.4548 13.4548 13.7039 13.7039 k = 0.4490-0.2592 0.3666 ( 7880 PWs) bands (ev): -39.2358 -39.2358 -39.2317 -39.2317 -2.6399 -2.6399 -2.3273 -2.3273 -1.9240 -1.9240 -1.6569 -1.6569 -1.5846 -1.5846 -0.3801 -0.3801 3.3821 3.3821 4.3965 4.3965 4.5607 4.5607 4.6968 4.6968 10.5077 10.5077 13.5437 13.5437 13.8025 13.8025 k = 0.4592-0.2651 0.3749 ( 7888 PWs) bands (ev): -39.2358 -39.2358 -39.2317 -39.2317 -2.6431 -2.6431 -2.3270 -2.3270 -1.9229 -1.9229 -1.6565 -1.6565 -1.5837 -1.5837 -0.3465 -0.3465 3.3636 3.3636 4.3457 4.3457 4.5453 4.5453 4.6814 4.6814 10.5093 10.5093 13.6229 13.6229 13.8916 13.8916 k = 0.4694-0.2710 0.3833 ( 7880 PWs) bands (ev): -39.2358 -39.2358 -39.2317 -39.2317 -2.6456 -2.6456 -2.3268 -2.3268 -1.9221 -1.9221 -1.6562 -1.6562 -1.5829 -1.5829 -0.3196 -0.3196 3.3484 3.3484 4.3061 4.3061 4.5334 4.5334 4.6695 4.6695 10.5105 10.5105 13.6894 13.6894 13.9677 13.9677 k = 0.4796-0.2769 0.3916 ( 7872 PWs) bands (ev): -39.2358 -39.2358 -39.2318 -39.2318 -2.6474 -2.6474 -2.3266 -2.3266 -1.9215 -1.9215 -1.6559 -1.6559 -1.5824 -1.5824 -0.2999 -0.2999 3.3372 3.3372 4.2778 4.2778 4.5249 4.5249 4.6609 4.6609 10.5114 10.5114 13.7401 13.7401 14.0266 14.0266 k = 0.4898-0.2828 0.3999 ( 7880 PWs) bands (ev): -39.2358 -39.2358 -39.2318 -39.2318 -2.6485 -2.6485 -2.3265 -2.3265 -1.9212 -1.9212 -1.6558 -1.6558 -1.5820 -1.5820 -0.2880 -0.2880 3.3303 3.3303 4.2608 4.2608 4.5198 4.5198 4.6558 4.6558 10.5119 10.5119 13.7720 13.7720 14.0642 14.0642 k = 0.5000-0.2887 0.4082 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6489 -2.6489 -2.3264 -2.3264 -1.9210 -1.9210 -1.6557 -1.6557 -1.5819 -1.5819 -0.2840 -0.2840 3.3280 3.3280 4.2552 4.2552 4.5181 4.5181 4.6540 4.6540 10.5121 10.5121 13.7829 13.7829 14.0771 14.0771 k = 0.5000-0.2887 0.4082 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6489 -2.6489 -2.3264 -2.3264 -1.9210 -1.9210 -1.6557 -1.6557 -1.5819 -1.5819 -0.2840 -0.2840 3.3280 3.3280 4.2552 4.2552 4.5181 4.5181 4.6540 4.6540 10.5121 10.5121 13.7829 13.7829 14.0771 14.0771 k = 0.5000-0.2771 0.4164 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6485 -2.6485 -2.3265 -2.3265 -1.9210 -1.9210 -1.6557 -1.6557 -1.5820 -1.5820 -0.2841 -0.2841 3.3290 3.3290 4.2073 4.2073 4.5421 4.5421 4.6807 4.6807 10.5154 10.5154 13.7727 13.7727 14.0667 14.0667 k = 0.5000-0.2656 0.4246 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6474 -2.6474 -2.3265 -2.3265 -1.9208 -1.9208 -1.6558 -1.6558 -1.5824 -1.5824 -0.2846 -0.2846 3.3322 3.3322 4.1089 4.1089 4.5622 4.5622 4.7675 4.7675 10.5251 10.5251 13.7376 13.7376 14.0418 14.0418 k = 0.5000-0.2540 0.4327 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6455 -2.6455 -2.3265 -2.3265 -1.9206 -1.9206 -1.6558 -1.6558 -1.5830 -1.5830 -0.2854 -0.2854 3.3374 3.3374 3.9981 3.9981 4.5635 4.5635 4.8913 4.8913 10.5412 10.5412 13.6676 13.6676 14.0171 14.0171 k = 0.5000-0.2425 0.4409 ( 7882 PWs) bands (ev): -39.2357 -39.2357 -39.2319 -39.2319 -2.6430 -2.6430 -2.3266 -2.3266 -1.9202 -1.9202 -1.6559 -1.6559 -1.5838 -1.5838 -0.2864 -0.2864 3.3447 3.3447 3.8857 3.8857 4.5563 4.5563 5.0309 5.0309 10.5638 10.5638 13.5583 13.5583 14.0032 14.0032 k = 0.5000-0.2309 0.4491 ( 7874 PWs) bands (ev): -39.2356 -39.2356 -39.2319 -39.2319 -2.6398 -2.6398 -2.3267 -2.3267 -1.9197 -1.9197 -1.6560 -1.6560 -1.5849 -1.5849 -0.2878 -0.2878 3.3540 3.3540 3.7752 3.7752 4.5443 4.5443 5.1792 5.1792 10.5926 10.5926 13.4150 13.4150 14.0011 14.0011 k = 0.5000-0.2194 0.4572 ( 7878 PWs) bands (ev): -39.2356 -39.2356 -39.2319 -39.2319 -2.6360 -2.6360 -2.3268 -2.3268 -1.9192 -1.9192 -1.6560 -1.6560 -1.5862 -1.5862 -0.2894 -0.2894 3.3654 3.3654 3.6681 3.6681 4.5288 4.5288 5.3338 5.3338 10.6277 10.6277 13.2461 13.2461 14.0079 14.0079 k = 0.5000-0.2078 0.4654 ( 7878 PWs) bands (ev): -39.2356 -39.2356 -39.2320 -39.2320 -2.6316 -2.6316 -2.3270 -2.3270 -1.9185 -1.9185 -1.6561 -1.6561 -1.5877 -1.5877 -0.2913 -0.2913 3.3788 3.3788 3.5650 3.5650 4.5102 4.5102 5.4935 5.4935 10.6689 10.6689 13.0587 13.0587 14.0211 14.0211 k = 0.5000-0.1963 0.4736 ( 7882 PWs) bands (ev): -39.2355 -39.2355 -39.2320 -39.2320 -2.6267 -2.6267 -2.3272 -2.3272 -1.9178 -1.9178 -1.6561 -1.6561 -1.5894 -1.5894 -0.2935 -0.2935 3.3941 3.3941 3.4663 3.4663 4.4889 4.4889 5.6578 5.6578 10.7161 10.7161 12.8579 12.8579 14.0394 14.0394 k = 0.5000-0.1848 0.4817 ( 7878 PWs) bands (ev): -39.2354 -39.2354 -39.2321 -39.2321 -2.6213 -2.6213 -2.3274 -2.3274 -1.9169 -1.9169 -1.6561 -1.6561 -1.5913 -1.5913 -0.2958 -0.2958 3.3723 3.3723 3.4115 3.4115 4.4651 4.4651 5.8263 5.8263 10.7692 10.7692 12.6472 12.6472 14.0617 14.0617 k = 0.5000-0.1732 0.4899 ( 7884 PWs) bands (ev): -39.2354 -39.2354 -39.2322 -39.2322 -2.6156 -2.6156 -2.3276 -2.3276 -1.9160 -1.9160 -1.6561 -1.6561 -1.5935 -1.5935 -0.2983 -0.2983 3.2834 3.2834 3.4306 3.4306 4.4389 4.4389 5.9988 5.9988 10.8280 10.8280 12.4294 12.4294 14.0877 14.0877 k = 0.5000-0.1617 0.4981 ( 7892 PWs) bands (ev): -39.2353 -39.2353 -39.2323 -39.2323 -2.6095 -2.6095 -2.3278 -2.3278 -1.9150 -1.9150 -1.6560 -1.6560 -1.5958 -1.5958 -0.3009 -0.3009 3.1996 3.1996 3.4515 3.4515 4.4106 4.4106 6.1750 6.1750 10.8923 10.8923 12.2065 12.2065 14.1169 14.1169 k = 0.5000-0.1501 0.5062 ( 7888 PWs) bands (ev): -39.2352 -39.2352 -39.2323 -39.2323 -2.6033 -2.6033 -2.3281 -2.3281 -1.9140 -1.9140 -1.6558 -1.6558 -1.5984 -1.5984 -0.3037 -0.3037 3.1210 3.1210 3.4743 3.4743 4.3804 4.3804 6.3549 6.3549 10.9621 10.9621 11.9799 11.9799 14.1484 14.1484 k = 0.5000-0.1386 0.5144 ( 7888 PWs) bands (ev): -39.2351 -39.2351 -39.2324 -39.2324 -2.5970 -2.5970 -2.3284 -2.3284 -1.9129 -1.9129 -1.6555 -1.6555 -1.6010 -1.6010 -0.3065 -0.3065 3.0478 3.0478 3.4987 3.4987 4.3485 4.3485 6.5383 6.5383 11.0370 11.0370 11.7508 11.7508 14.0590 14.0590 k = 0.5000-0.1270 0.5226 ( 7878 PWs) bands (ev): -39.2350 -39.2350 -39.2325 -39.2325 -2.5906 -2.5906 -2.3287 -2.3287 -1.9117 -1.9117 -1.6551 -1.6551 -1.6039 -1.6039 -0.3094 -0.3094 2.9801 2.9801 3.5248 3.5248 4.3150 4.3150 6.7250 6.7250 11.1168 11.1168 11.5205 11.5205 13.9004 13.9004 k = 0.5000-0.1155 0.5307 ( 7874 PWs) bands (ev): -39.2349 -39.2349 -39.2326 -39.2326 -2.5843 -2.5843 -2.3291 -2.3291 -1.9106 -1.9106 -1.6545 -1.6545 -1.6068 -1.6068 -0.3122 -0.3122 2.9180 2.9180 3.5525 3.5525 4.2802 4.2802 6.9150 6.9150 11.1978 11.1978 11.2931 11.2931 13.7428 13.7428 k = 0.5000-0.1039 0.5389 ( 7874 PWs) bands (ev): -39.2348 -39.2348 -39.2327 -39.2327 -2.5782 -2.5782 -2.3294 -2.3294 -1.9095 -1.9095 -1.6538 -1.6538 -1.6099 -1.6099 -0.3149 -0.3149 2.8615 2.8615 3.5816 3.5816 4.2442 4.2442 7.1081 7.1081 11.0537 11.0537 11.2955 11.2955 13.5870 13.5870 k = 0.5000-0.0924 0.5471 ( 7870 PWs) bands (ev): -39.2347 -39.2347 -39.2328 -39.2328 -2.5725 -2.5725 -2.3298 -2.3298 -1.9083 -1.9083 -1.6530 -1.6530 -1.6130 -1.6130 -0.3176 -0.3176 2.8108 2.8108 3.6122 3.6122 4.2072 4.2072 7.3042 7.3042 10.8233 10.8233 11.3891 11.3891 13.4332 13.4332 k = 0.5000-0.0808 0.5552 ( 7882 PWs) bands (ev): -39.2346 -39.2346 -39.2329 -39.2329 -2.5671 -2.5671 -2.3301 -2.3301 -1.9073 -1.9073 -1.6519 -1.6519 -1.6162 -1.6162 -0.3200 -0.3200 2.7659 2.7659 3.6441 3.6441 4.1694 4.1694 7.5030 7.5030 10.5929 10.5929 11.4881 11.4881 13.2817 13.2817 k = 0.5000-0.0693 0.5634 ( 7882 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5622 -2.5622 -2.3305 -2.3305 -1.9063 -1.9063 -1.6507 -1.6507 -1.6194 -1.6194 -0.3223 -0.3223 2.7268 2.7268 3.6772 3.6772 4.1310 4.1310 7.7043 7.7043 10.3636 10.3636 11.5917 11.5917 13.1326 13.1326 k = 0.5000-0.0577 0.5715 ( 7880 PWs) bands (ev): -39.2344 -39.2344 -39.2332 -39.2332 -2.5578 -2.5578 -2.3308 -2.3308 -1.9054 -1.9054 -1.6493 -1.6493 -1.6226 -1.6226 -0.3242 -0.3242 2.6937 2.6937 3.7115 3.7115 4.0921 4.0921 7.9078 7.9078 10.1361 10.1361 11.6996 11.6996 12.9862 12.9862 k = 0.5000-0.0462 0.5797 ( 7886 PWs) bands (ev): -39.2343 -39.2343 -39.2333 -39.2333 -2.5542 -2.5542 -2.3310 -2.3310 -1.9046 -1.9046 -1.6477 -1.6477 -1.6256 -1.6256 -0.3259 -0.3259 2.6666 2.6666 3.7468 3.7468 4.0530 4.0530 8.1129 8.1129 9.9113 9.9113 11.8117 11.8117 12.8426 12.8426 k = 0.5000-0.0346 0.5879 ( 7886 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.5512 -2.5512 -2.3313 -2.3313 -1.9040 -1.9040 -1.6460 -1.6460 -1.6286 -1.6286 -0.3273 -0.3273 2.6454 2.6454 3.7830 3.7830 4.0137 4.0137 8.3182 8.3182 9.6905 9.6905 11.9277 11.9277 12.7021 12.7021 k = 0.5000-0.0231 0.5960 ( 7872 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.5491 -2.5491 -2.3314 -2.3314 -1.9035 -1.9035 -1.6442 -1.6442 -1.6312 -1.6312 -0.3283 -0.3283 2.6303 2.6303 3.8201 3.8201 3.9745 3.9745 8.5202 8.5202 9.4772 9.4772 12.0476 12.0476 12.5647 12.5647 k = 0.5000-0.0115 0.6042 ( 7880 PWs) bands (ev): -39.2339 -39.2339 -39.2336 -39.2336 -2.5478 -2.5478 -2.3315 -2.3315 -1.9033 -1.9033 -1.6426 -1.6426 -1.6334 -1.6334 -0.3289 -0.3289 2.6212 2.6212 3.8576 3.8576 3.9356 3.9356 8.7062 8.7062 9.2845 9.2845 12.1709 12.1709 12.4309 12.4309 k = 0.5000-0.0000 0.6124 ( 7896 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6419 -1.6419 -1.6343 -1.6343 -0.3291 -0.3291 2.6182 2.6182 3.8908 3.8908 3.9020 3.9020 8.8068 8.8068 9.1817 9.1817 12.2842 12.2842 12.3141 12.3141 k = 0.5000-0.0000 0.6124 ( 7896 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6419 -1.6419 -1.6343 -1.6343 -0.3291 -0.3291 2.6182 2.6182 3.8908 3.8908 3.9020 3.9020 8.8068 8.8068 9.1817 9.1817 12.2842 12.2842 12.3141 12.3141 k = 0.4931 0.0120 0.6124 ( 7874 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6423 -1.6423 -1.6338 -1.6338 -0.3299 -0.3299 2.6170 2.6170 3.8698 3.8698 3.9290 3.9290 8.7519 8.7519 9.2368 9.2368 12.2118 12.2118 12.3907 12.3907 k = 0.4861 0.0241 0.6124 ( 7874 PWs) bands (ev): -39.2339 -39.2339 -39.2336 -39.2336 -2.5475 -2.5475 -2.3315 -2.3315 -1.9032 -1.9032 -1.6433 -1.6433 -1.6327 -1.6327 -0.3321 -0.3321 2.6135 2.6135 3.8454 3.8454 3.9711 3.9711 8.6326 8.6326 9.3567 9.3567 12.1333 12.1333 12.4817 12.4817 k = 0.4792 0.0361 0.6124 ( 7877 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.5477 -2.5477 -2.3315 -2.3315 -1.9033 -1.9033 -1.6447 -1.6447 -1.6312 -1.6312 -0.3356 -0.3356 2.6077 2.6077 3.8223 3.8223 4.0231 4.0231 8.4919 8.4919 9.4993 9.4993 12.0610 12.0610 12.5741 12.5741 k = 0.4722 0.0481 0.6124 ( 7872 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.5480 -2.5480 -2.3315 -2.3315 -1.9033 -1.9033 -1.6461 -1.6461 -1.6295 -1.6295 -0.3400 -0.3400 2.5999 2.5999 3.8007 3.8007 4.0842 4.0842 8.3431 8.3431 9.6515 9.6515 11.9951 11.9951 12.6676 12.6676 k = 0.4653 0.0601 0.6124 ( 7880 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.5483 -2.5483 -2.3314 -2.3314 -1.9033 -1.9033 -1.6476 -1.6476 -1.6277 -1.6277 -0.3452 -0.3452 2.5905 2.5905 3.7805 3.7805 4.1535 4.1535 8.1909 8.1909 9.8092 9.8092 11.9353 11.9353 12.7619 12.7619 k = 0.4583 0.0722 0.6124 ( 7876 PWs) bands (ev): -39.2342 -39.2342 -39.2333 -39.2333 -2.5487 -2.5487 -2.3313 -2.3313 -1.9034 -1.9034 -1.6490 -1.6490 -1.6259 -1.6259 -0.3508 -0.3508 2.5801 2.5801 3.7618 3.7618 4.2299 4.2299 8.0376 8.0376 9.9705 9.9705 11.8815 11.8815 12.8568 12.8568 k = 0.4514 0.0842 0.6124 ( 7874 PWs) bands (ev): -39.2343 -39.2343 -39.2333 -39.2333 -2.5492 -2.5492 -2.3313 -2.3313 -1.9034 -1.9034 -1.6504 -1.6504 -1.6241 -1.6241 -0.3568 -0.3568 2.5689 2.5689 3.7445 3.7445 4.3125 4.3125 7.8846 7.8846 10.1347 10.1347 11.8333 11.8333 12.9521 12.9521 k = 0.4444 0.0962 0.6124 ( 7874 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.5496 -2.5496 -2.3312 -2.3312 -1.9034 -1.9034 -1.6518 -1.6518 -1.6224 -1.6224 -0.3629 -0.3629 2.5574 2.5574 3.7288 3.7288 4.4001 4.4001 7.7332 7.7332 10.3009 10.3009 11.7908 11.7908 13.0476 13.0476 k = 0.4375 0.1083 0.6124 ( 7862 PWs) bands (ev): -39.2344 -39.2344 -39.2332 -39.2332 -2.5501 -2.5501 -2.3311 -2.3311 -1.9034 -1.9034 -1.6530 -1.6530 -1.6207 -1.6207 -0.3689 -0.3689 2.5460 2.5460 3.7145 3.7145 4.4916 4.4916 7.5844 7.5844 10.4687 10.4687 11.7540 11.7540 13.1430 13.1430 k = 0.4306 0.1203 0.6124 ( 7865 PWs) bands (ev): -39.2344 -39.2344 -39.2331 -39.2331 -2.5506 -2.5506 -2.3310 -2.3310 -1.9034 -1.9034 -1.6541 -1.6541 -1.6192 -1.6192 -0.3746 -0.3746 2.5350 2.5350 3.7018 3.7018 4.5854 4.5854 7.4397 7.4397 10.6372 10.6372 11.7231 11.7231 13.2379 13.2379 k = 0.4236 0.1323 0.6124 ( 7873 PWs) bands (ev): -39.2345 -39.2345 -39.2331 -39.2331 -2.5511 -2.5511 -2.3309 -2.3309 -1.9034 -1.9034 -1.6551 -1.6551 -1.6177 -1.6177 -0.3800 -0.3800 2.5248 2.5248 3.6905 3.6905 4.6802 4.6802 7.3003 7.3003 10.8053 10.8053 11.6989 11.6989 13.3318 13.3318 k = 0.4167 0.1443 0.6124 ( 7876 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5516 -2.5516 -2.3308 -2.3308 -1.9033 -1.9033 -1.6560 -1.6560 -1.6164 -1.6164 -0.3850 -0.3850 2.5155 2.5155 3.6807 3.6807 4.7738 4.7738 7.1681 7.1681 10.9709 10.9709 11.6828 11.6828 13.2489 13.2489 k = 0.4097 0.1564 0.6124 ( 7877 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5520 -2.5520 -2.3308 -2.3308 -1.9033 -1.9033 -1.6568 -1.6568 -1.6153 -1.6153 -0.3893 -0.3893 2.5073 2.5073 3.6725 3.6725 4.8640 4.8640 7.0456 7.0456 11.1298 11.1298 11.6787 11.6787 13.0723 13.0723 k = 0.4028 0.1684 0.6124 ( 7879 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5523 -2.5523 -2.3307 -2.3307 -1.9032 -1.9032 -1.6574 -1.6574 -1.6143 -1.6143 -0.3930 -0.3930 2.5004 2.5004 3.6657 3.6657 4.9475 4.9475 6.9357 6.9357 11.2722 11.2722 11.6956 11.6956 12.8945 12.8945 k = 0.3958 0.1804 0.6124 ( 7873 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5526 -2.5526 -2.3306 -2.3306 -1.9032 -1.9032 -1.6579 -1.6579 -1.6136 -1.6136 -0.3960 -0.3960 2.4949 2.4949 3.6604 3.6604 5.0203 5.0203 6.8424 6.8424 11.3798 11.3798 11.7508 11.7508 12.7170 12.7170 k = 0.3889 0.1925 0.6124 ( 7871 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5528 -2.5528 -2.3306 -2.3306 -1.9032 -1.9032 -1.6583 -1.6583 -1.6130 -1.6130 -0.3981 -0.3981 2.4910 2.4910 3.6567 3.6567 5.0779 5.0779 6.7703 6.7703 11.4397 11.4397 11.8553 11.8553 12.5419 12.5419 k = 0.3819 0.2045 0.6124 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6585 -1.6585 -1.6127 -1.6127 -0.3994 -0.3994 2.4885 2.4885 3.6544 3.6544 5.1151 5.1151 6.7243 6.7243 11.4645 11.4645 11.9899 11.9899 12.3760 12.3760 k = 0.3750 0.2165 0.6124 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.3750 0.2165 0.6124 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.3678 0.2123 0.6006 ( 7870 PWs) bands (ev): -39.2345 -39.2345 -39.2331 -39.2331 -2.5440 -2.5440 -2.3311 -2.3311 -1.9010 -1.9010 -1.6589 -1.6589 -1.6155 -1.6155 -0.4223 -0.4223 2.4241 2.4241 3.6921 3.6921 5.1902 5.1902 6.8210 6.8210 11.5084 11.5084 12.0258 12.0258 12.1526 12.1526 k = 0.3606 0.2082 0.5888 ( 7870 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.5351 -2.5351 -2.3317 -2.3317 -1.8986 -1.8986 -1.6592 -1.6592 -1.6185 -1.6185 -0.4479 -0.4479 2.3680 2.3680 3.7326 3.7326 5.2554 5.2554 6.9308 6.9308 11.4866 11.4866 11.9495 11.9495 12.1192 12.1192 k = 0.3534 0.2040 0.5770 ( 7866 PWs) bands (ev): -39.2342 -39.2342 -39.2334 -39.2334 -2.5261 -2.5261 -2.3323 -2.3323 -1.8963 -1.8963 -1.6596 -1.6596 -1.6215 -1.6215 -0.4766 -0.4766 2.3196 2.3196 3.7752 3.7752 5.3234 5.3234 7.0378 7.0378 11.4151 11.4151 11.8257 11.8257 12.1932 12.1932 k = 0.3462 0.1999 0.5653 ( 7854 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.5172 -2.5172 -2.3329 -2.3329 -1.8938 -1.8938 -1.6599 -1.6599 -1.6245 -1.6245 -0.5085 -0.5085 2.2792 2.2792 3.8198 3.8198 5.3941 5.3941 7.1423 7.1423 11.3175 11.3175 11.6926 11.6926 12.3133 12.3133 k = 0.3389 0.1957 0.5535 ( 7860 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.5084 -2.5084 -2.3336 -2.3336 -1.8913 -1.8913 -1.6603 -1.6603 -1.6275 -1.6275 -0.5436 -0.5436 2.2470 2.2470 3.8665 3.8665 5.4675 5.4675 7.2443 7.2443 11.2086 11.2086 11.5584 11.5584 12.4565 12.4565 k = 0.3317 0.1915 0.5417 ( 7860 PWs) bands (ev): -39.2338 -39.2338 -39.2337 -39.2337 -2.4999 -2.4999 -2.3343 -2.3343 -1.8887 -1.8887 -1.6608 -1.6608 -1.6304 -1.6304 -0.5820 -0.5820 2.2229 2.2229 3.9153 3.9153 5.5435 5.5435 7.3439 7.3439 11.0950 11.0950 11.4251 11.4251 12.6144 12.6144 k = 0.3245 0.1874 0.5299 ( 7852 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.4915 -2.4915 -2.3350 -2.3350 -1.8862 -1.8862 -1.6613 -1.6613 -1.6334 -1.6334 -0.6234 -0.6234 2.2071 2.2071 3.9660 3.9660 5.6218 5.6218 7.4414 7.4414 10.9799 10.9799 11.2933 11.2933 12.7827 12.7827 k = 0.3173 0.1832 0.5182 ( 7848 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.4834 -2.4834 -2.3358 -2.3358 -1.8837 -1.8837 -1.6618 -1.6618 -1.6363 -1.6363 -0.6677 -0.6677 2.1994 2.1994 4.0188 4.0188 5.7025 5.7025 7.5367 7.5367 10.8650 10.8650 11.1635 11.1635 12.8226 12.8226 k = 0.3101 0.1790 0.5064 ( 7864 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.4755 -2.4755 -2.3365 -2.3365 -1.8813 -1.8813 -1.6623 -1.6623 -1.6392 -1.6392 -0.7147 -0.7147 2.1998 2.1998 4.0736 4.0736 5.7852 5.7852 7.6303 7.6303 10.7513 10.7513 11.0361 11.0361 12.7091 12.7091 k = 0.3029 0.1749 0.4946 ( 7872 PWs) bands (ev): -39.2345 -39.2345 -39.2331 -39.2331 -2.4680 -2.4680 -2.3373 -2.3373 -1.8790 -1.8790 -1.6630 -1.6630 -1.6420 -1.6420 -0.7639 -0.7639 2.2080 2.2080 4.1304 4.1304 5.8699 5.8699 7.7221 7.7221 10.6392 10.6392 10.9113 10.9113 12.5978 12.5978 k = 0.2957 0.1707 0.4828 ( 7868 PWs) bands (ev): -39.2347 -39.2347 -39.2329 -39.2329 -2.4608 -2.4608 -2.3381 -2.3381 -1.8770 -1.8770 -1.6637 -1.6637 -1.6448 -1.6448 -0.8152 -0.8152 2.2238 2.2238 4.1891 4.1891 5.9564 5.9564 7.8124 7.8124 10.5292 10.5292 10.7895 10.7895 12.4892 12.4892 k = 0.2885 0.1665 0.4711 ( 7870 PWs) bands (ev): -39.2348 -39.2348 -39.2327 -39.2327 -2.4539 -2.4539 -2.3389 -2.3389 -1.8752 -1.8752 -1.6644 -1.6644 -1.6475 -1.6475 -0.8681 -0.8681 2.2470 2.2470 4.2498 4.2498 6.0444 6.0444 7.9014 7.9014 10.4216 10.4216 10.6708 10.6708 12.3832 12.3832 k = 0.2812 0.1624 0.4593 ( 7870 PWs) bands (ev): -39.2350 -39.2350 -39.2326 -39.2326 -2.4474 -2.4474 -2.3397 -2.3397 -1.8739 -1.8739 -1.6652 -1.6652 -1.6502 -1.6502 -0.9223 -0.9223 2.2774 2.2774 4.3123 4.3123 6.1337 6.1337 7.9890 7.9890 10.3167 10.3167 10.5557 10.5557 12.2800 12.2800 k = 0.2740 0.1582 0.4475 ( 7868 PWs) bands (ev): -39.2352 -39.2352 -39.2324 -39.2324 -2.4412 -2.4412 -2.3405 -2.3405 -1.8730 -1.8730 -1.6661 -1.6661 -1.6528 -1.6528 -0.9772 -0.9772 2.3146 2.3146 4.3768 4.3768 6.2241 6.2241 8.0755 8.0755 10.2146 10.2146 10.4444 10.4444 12.1795 12.1795 k = 0.2668 0.1541 0.4357 ( 7864 PWs) bands (ev): -39.2354 -39.2354 -39.2322 -39.2322 -2.4354 -2.4354 -2.3413 -2.3413 -1.8728 -1.8728 -1.6670 -1.6670 -1.6553 -1.6553 -1.0325 -1.0325 2.3583 2.3583 4.4431 4.4431 6.3152 6.3152 8.1609 8.1609 10.1156 10.1156 10.3373 10.3373 12.0817 12.0817 k = 0.2596 0.1499 0.4240 ( 7860 PWs) bands (ev): -39.2356 -39.2356 -39.2320 -39.2320 -2.4299 -2.4299 -2.3420 -2.3420 -1.8733 -1.8733 -1.6680 -1.6680 -1.6578 -1.6578 -1.0878 -1.0878 2.4084 2.4084 4.5112 4.5112 6.4065 6.4065 8.2452 8.2452 10.0199 10.0199 10.2346 10.2346 11.9866 11.9866 k = 0.2524 0.1457 0.4122 ( 7862 PWs) bands (ev): -39.2358 -39.2358 -39.2319 -39.2319 -2.4248 -2.4248 -2.3428 -2.3428 -1.8749 -1.8749 -1.6690 -1.6690 -1.6602 -1.6602 -1.1424 -1.1424 2.4645 2.4645 4.5810 4.5810 6.4978 6.4978 8.3283 8.3283 9.9278 9.9278 10.1370 10.1370 11.8942 11.8942 k = 0.2452 0.1416 0.4004 ( 7854 PWs) bands (ev): -39.2359 -39.2359 -39.2317 -39.2317 -2.4201 -2.4201 -2.3436 -2.3436 -1.8776 -1.8776 -1.6702 -1.6702 -1.6625 -1.6625 -1.1961 -1.1961 2.5263 2.5263 4.6527 4.6527 6.5885 6.5885 8.4100 8.4100 9.8397 9.8397 10.0447 10.0447 11.8046 11.8046 k = 0.2380 0.1374 0.3886 ( 7850 PWs) bands (ev): -39.2361 -39.2361 -39.2315 -39.2315 -2.4156 -2.4156 -2.3444 -2.3444 -1.8819 -1.8819 -1.6715 -1.6715 -1.6647 -1.6647 -1.2482 -1.2482 2.5937 2.5937 4.7260 4.7260 6.6780 6.6780 8.4898 8.4898 9.7561 9.7561 9.9586 9.9586 11.7177 11.7177 k = 0.2308 0.1332 0.3768 ( 7854 PWs) bands (ev): -39.2363 -39.2363 -39.2313 -39.2313 -2.4115 -2.4115 -2.3452 -2.3452 -1.8880 -1.8880 -1.6729 -1.6729 -1.6666 -1.6666 -1.2981 -1.2981 2.6663 2.6663 4.8009 4.8009 6.7656 6.7656 8.5672 8.5672 9.6777 9.6777 9.8792 9.8792 11.6335 11.6335 k = 0.2236 0.1291 0.3651 ( 7852 PWs) bands (ev): -39.2365 -39.2365 -39.2312 -39.2312 -2.4078 -2.4078 -2.3460 -2.3460 -1.8964 -1.8964 -1.6746 -1.6746 -1.6683 -1.6683 -1.3454 -1.3454 2.7440 2.7440 4.8775 4.8775 6.8505 6.8505 8.6410 8.6410 9.6055 9.6055 9.8075 9.8075 11.5520 11.5520 k = 0.2163 0.1249 0.3533 ( 7858 PWs) bands (ev): -39.2367 -39.2367 -39.2310 -39.2310 -2.4043 -2.4043 -2.3467 -2.3467 -1.9074 -1.9074 -1.6764 -1.6764 -1.6696 -1.6696 -1.3894 -1.3894 2.8266 2.8266 4.9555 4.9555 6.9319 6.9319 8.7093 8.7093 9.5412 9.5412 9.7446 9.7446 11.4732 11.4732 k = 0.2091 0.1207 0.3415 ( 7840 PWs) bands (ev): -39.2369 -39.2369 -39.2308 -39.2308 -2.4012 -2.4012 -2.3475 -2.3475 -1.9215 -1.9215 -1.6785 -1.6785 -1.6707 -1.6707 -1.4296 -1.4296 2.9138 2.9138 5.0351 5.0351 7.0088 7.0088 8.7692 8.7692 9.4877 9.4877 9.6915 9.6915 11.3971 11.3971 k = 0.2019 0.1166 0.3297 ( 7844 PWs) bands (ev): -39.2371 -39.2371 -39.2306 -39.2306 -2.3983 -2.3983 -2.3482 -2.3482 -1.9390 -1.9390 -1.6806 -1.6806 -1.6715 -1.6715 -1.4656 -1.4656 3.0054 3.0054 5.1160 5.1160 7.0801 7.0801 8.8163 8.8163 9.4488 9.4488 9.6497 9.6497 11.3237 11.3237 k = 0.1947 0.1124 0.3180 ( 7840 PWs) bands (ev): -39.2372 -39.2372 -39.2305 -39.2305 -2.3957 -2.3957 -2.3490 -2.3490 -1.9599 -1.9599 -1.6827 -1.6827 -1.6721 -1.6721 -1.4971 -1.4971 3.1014 3.1014 5.1982 5.1982 7.1447 7.1447 8.8450 8.8450 9.4297 9.4297 9.6205 9.6205 11.2530 11.2530 k = 0.1875 0.1083 0.3062 ( 7854 PWs) bands (ev): -39.2374 -39.2374 -39.2303 -39.2303 -2.3935 -2.3935 -2.3498 -2.3498 -1.9843 -1.9843 -1.6848 -1.6848 -1.6725 -1.6725 -1.5240 -1.5240 3.2014 3.2014 5.2816 5.2816 7.2018 7.2018 8.8513 8.8513 9.4335 9.4335 9.6056 9.6056 11.1850 11.1850 k = 0.1803 0.1041 0.2944 ( 7842 PWs) bands (ev): -39.2376 -39.2376 -39.2301 -39.2301 -2.3915 -2.3915 -2.3505 -2.3505 -2.0119 -2.0119 -1.6868 -1.6868 -1.6727 -1.6727 -1.5467 -1.5467 3.3054 3.3054 5.3661 5.3661 7.2503 7.2503 8.8358 8.8358 9.4587 9.4587 9.6067 9.6067 11.1196 11.1196 k = 0.1731 0.0999 0.2826 ( 7848 PWs) bands (ev): -39.2378 -39.2378 -39.2300 -39.2300 -2.3898 -2.3898 -2.3513 -2.3513 -2.0420 -2.0420 -1.6888 -1.6888 -1.6727 -1.6727 -1.5654 -1.5654 3.4132 3.4132 5.4516 5.4516 7.2897 7.2897 8.8029 8.8029 9.4992 9.4992 9.6258 9.6258 11.0569 11.0569 k = 0.1659 0.0958 0.2709 ( 7856 PWs) bands (ev): -39.2379 -39.2379 -39.2298 -39.2298 -2.3884 -2.3884 -2.3521 -2.3521 -2.0741 -2.0741 -1.6906 -1.6906 -1.6724 -1.6724 -1.5807 -1.5807 3.5245 3.5245 5.5379 5.5379 7.3197 7.3197 8.7582 8.7582 9.5481 9.5481 9.6639 9.6639 10.9969 10.9969 k = 0.1587 0.0916 0.2591 ( 7850 PWs) bands (ev): -39.2381 -39.2381 -39.2297 -39.2297 -2.3874 -2.3874 -2.3528 -2.3528 -2.1075 -2.1075 -1.6924 -1.6924 -1.6720 -1.6720 -1.5932 -1.5932 3.6393 3.6393 5.6249 5.6249 7.3404 7.3404 8.7059 8.7059 9.6022 9.6022 9.7194 9.7194 10.9395 10.9395 k = 0.1514 0.0874 0.2473 ( 7846 PWs) bands (ev): -39.2382 -39.2382 -39.2295 -39.2295 -2.3869 -2.3869 -2.3536 -2.3536 -2.1413 -2.1413 -1.6941 -1.6941 -1.6713 -1.6713 -1.6034 -1.6034 3.7574 3.7574 5.7124 5.7124 7.3523 7.3523 8.6489 8.6489 9.6623 9.6623 9.7878 9.7878 10.8847 10.8847 k = 0.1442 0.0833 0.2355 ( 7844 PWs) bands (ev): -39.2384 -39.2384 -39.2294 -39.2294 -2.3869 -2.3869 -2.3543 -2.3543 -2.1751 -2.1751 -1.6958 -1.6958 -1.6705 -1.6705 -1.6118 -1.6118 3.8786 3.8786 5.8002 5.8002 7.3562 7.3562 8.5888 8.5888 9.7296 9.7296 9.8647 9.8647 10.8325 10.8325 k = 0.1370 0.0791 0.2238 ( 7856 PWs) bands (ev): -39.2385 -39.2385 -39.2293 -39.2293 -2.3877 -2.3877 -2.3551 -2.3551 -2.2081 -2.2081 -1.6974 -1.6974 -1.6695 -1.6695 -1.6186 -1.6186 4.0027 4.0027 5.8882 5.8882 7.3532 7.3532 8.5264 8.5264 9.8040 9.8040 9.9473 9.9473 10.7830 10.7830 k = 0.1298 0.0749 0.2120 ( 7836 PWs) bands (ev): -39.2387 -39.2387 -39.2291 -39.2291 -2.3895 -2.3895 -2.3558 -2.3558 -2.2396 -2.2396 -1.6990 -1.6990 -1.6684 -1.6684 -1.6242 -1.6242 4.1295 4.1295 5.9760 5.9760 7.3443 7.3443 8.4623 8.4623 9.8842 9.8842 10.0345 10.0345 10.7360 10.7360 k = 0.1226 0.0708 0.2002 ( 7840 PWs) bands (ev): -39.2388 -39.2388 -39.2290 -39.2290 -2.3930 -2.3930 -2.3565 -2.3565 -2.2687 -2.2687 -1.7006 -1.7006 -1.6671 -1.6671 -1.6289 -1.6289 4.2590 4.2590 6.0633 6.0633 7.3308 7.3308 8.3966 8.3966 9.9679 9.9679 10.1258 10.1258 10.6916 10.6916 k = 0.1154 0.0666 0.1884 ( 7842 PWs) bands (ev): -39.2389 -39.2389 -39.2289 -39.2289 -2.3991 -2.3991 -2.3571 -2.3571 -2.2942 -2.2942 -1.7021 -1.7021 -1.6658 -1.6658 -1.6327 -1.6327 4.3907 4.3907 6.1500 6.1500 7.3136 7.3136 8.3293 8.3293 10.0520 10.0520 10.2219 10.2219 10.6498 10.6498 k = 0.1082 0.0625 0.1766 ( 7832 PWs) bands (ev): -39.2391 -39.2391 -39.2288 -39.2288 -2.4090 -2.4090 -2.3577 -2.3577 -2.3147 -2.3147 -1.7036 -1.7036 -1.6644 -1.6644 -1.6359 -1.6359 4.5247 4.5247 6.2354 6.2354 7.2940 7.2940 8.2603 8.2603 10.1330 10.1330 10.3233 10.3233 10.6106 10.6106 k = 0.1010 0.0583 0.1649 ( 7832 PWs) bands (ev): -39.2392 -39.2392 -39.2287 -39.2287 -2.4233 -2.4233 -2.3582 -2.3582 -2.3295 -2.3295 -1.7051 -1.7051 -1.6630 -1.6630 -1.6386 -1.6386 4.6605 4.6605 6.3194 6.3194 7.2727 7.2727 8.1894 8.1894 10.2079 10.2079 10.4296 10.4296 10.5740 10.5740 k = 0.0938 0.0541 0.1531 ( 7828 PWs) bands (ev): -39.2393 -39.2393 -39.2286 -39.2286 -2.4412 -2.4412 -2.3586 -2.3586 -2.3392 -2.3392 -1.7066 -1.7066 -1.6615 -1.6615 -1.6408 -1.6408 4.7979 4.7979 6.4013 6.4013 7.2506 7.2506 8.1163 8.1163 10.2742 10.2742 10.5349 10.5349 10.5433 10.5433 k = 0.0865 0.0500 0.1413 ( 7832 PWs) bands (ev): -39.2394 -39.2394 -39.2285 -39.2285 -2.4611 -2.4611 -2.3589 -2.3589 -2.3453 -2.3453 -1.7080 -1.7080 -1.6601 -1.6601 -1.6427 -1.6427 4.9367 4.9367 6.4807 6.4807 7.2284 7.2284 8.0407 8.0407 10.3299 10.3299 10.5079 10.5079 10.6189 10.6189 k = 0.0793 0.0458 0.1295 ( 7828 PWs) bands (ev): -39.2395 -39.2395 -39.2284 -39.2284 -2.4815 -2.4815 -2.3591 -2.3591 -2.3493 -2.3493 -1.7093 -1.7093 -1.6587 -1.6587 -1.6442 -1.6442 5.0764 5.0764 6.5568 6.5568 7.2067 7.2067 7.9624 7.9624 10.3731 10.3731 10.4787 10.4787 10.5987 10.5987 k = 0.0721 0.0416 0.1178 ( 7835 PWs) bands (ev): -39.2396 -39.2396 -39.2283 -39.2283 -2.5013 -2.5013 -2.3592 -2.3592 -2.3519 -2.3519 -1.7105 -1.7105 -1.6573 -1.6573 -1.6455 -1.6455 5.2167 5.2167 6.6290 6.6290 7.1863 7.1863 7.8811 7.8811 10.4022 10.4022 10.4521 10.4521 10.5637 10.5637 k = 0.0649 0.0375 0.1060 ( 7843 PWs) bands (ev): -39.2397 -39.2397 -39.2282 -39.2282 -2.5199 -2.5199 -2.3593 -2.3593 -2.3538 -2.3538 -1.7117 -1.7117 -1.6561 -1.6561 -1.6465 -1.6465 5.3571 5.3571 6.6962 6.6962 7.1676 7.1676 7.7967 7.7967 10.4162 10.4162 10.4278 10.4278 10.5308 10.5308 k = 0.0577 0.0333 0.0942 ( 7833 PWs) bands (ev): -39.2397 -39.2397 -39.2282 -39.2282 -2.5371 -2.5371 -2.3593 -2.3593 -2.3553 -2.3553 -1.7128 -1.7128 -1.6549 -1.6549 -1.6474 -1.6474 5.4969 5.4969 6.7575 6.7575 7.1513 7.1513 7.7093 7.7093 10.4059 10.4059 10.4160 10.4160 10.5013 10.5013 k = 0.0505 0.0291 0.0824 ( 7833 PWs) bands (ev): -39.2398 -39.2398 -39.2281 -39.2281 -2.5526 -2.5526 -2.3593 -2.3593 -2.3563 -2.3563 -1.7137 -1.7137 -1.6538 -1.6538 -1.6481 -1.6481 5.6355 5.6355 6.8114 6.8114 7.1382 7.1382 7.6191 7.6191 10.3863 10.3863 10.4048 10.4048 10.4744 10.4744 k = 0.0433 0.0250 0.0707 ( 7819 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5662 -2.5662 -2.3593 -2.3593 -2.3572 -2.3572 -1.7146 -1.7146 -1.6529 -1.6529 -1.6487 -1.6487 5.7718 5.7718 6.8562 6.8562 7.1291 7.1291 7.5272 7.5272 10.3689 10.3689 10.3878 10.3878 10.4485 10.4485 k = 0.0361 0.0208 0.0589 ( 7811 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5778 -2.5778 -2.3593 -2.3593 -2.3579 -2.3579 -1.7153 -1.7153 -1.6520 -1.6520 -1.6491 -1.6491 5.9042 5.9042 6.8898 6.8898 7.1249 7.1249 7.4351 7.4351 10.3536 10.3536 10.3692 10.3692 10.4233 10.4233 k = 0.0288 0.0167 0.0471 ( 7809 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5874 -2.5874 -2.3593 -2.3593 -2.3584 -2.3584 -1.7159 -1.7159 -1.6514 -1.6514 -1.6495 -1.6495 6.0306 6.0306 6.9102 6.9102 7.1258 7.1258 7.3458 7.3458 10.3404 10.3404 10.3515 10.3515 10.4003 10.4003 k = 0.0216 0.0125 0.0353 ( 7809 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.5949 -2.5949 -2.3593 -2.3593 -2.3587 -2.3587 -1.7164 -1.7164 -1.6508 -1.6508 -1.6498 -1.6498 6.1471 6.1471 6.9164 6.9164 7.1308 7.1308 7.2646 7.2646 10.3293 10.3293 10.3361 10.3361 10.3814 10.3814 k = 0.0144 0.0083 0.0236 ( 7805 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6002 -2.6002 -2.3592 -2.3592 -2.3590 -2.3590 -1.7168 -1.7168 -1.6504 -1.6504 -1.6500 -1.6500 6.2471 6.2471 6.9088 6.9088 7.1374 7.1374 7.1994 7.1994 10.3207 10.3207 10.3240 10.3240 10.3679 10.3679 k = 0.0072 0.0042 0.0118 ( 7803 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6035 -2.6035 -2.3592 -2.3592 -2.3592 -2.3592 -1.7170 -1.7170 -1.6502 -1.6502 -1.6501 -1.6501 6.3188 6.3188 6.8934 6.8934 7.1426 7.1426 7.1582 7.1582 10.3152 10.3152 10.3161 10.3161 10.3600 10.3600 k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6045 -2.6045 -2.3592 -2.3592 -2.3592 -2.3592 -1.7171 -1.7171 -1.6501 -1.6501 -1.6501 -1.6501 6.3458 6.3458 6.8850 6.8850 7.1446 7.1446 7.1446 7.1446 10.3133 10.3133 10.3133 10.3134 10.3574 10.3574 k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6045 -2.6045 -2.3592 -2.3592 -2.3592 -2.3592 -1.7171 -1.7171 -1.6501 -1.6501 -1.6501 -1.6501 6.3458 6.3458 6.8850 6.8850 7.1446 7.1446 7.1446 7.1446 10.3133 10.3133 10.3133 10.3133 10.3574 10.3574 k = 0.0116 0.0067 0.0047 ( 7802 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6035 -2.6035 -2.3592 -2.3592 -2.3592 -2.3592 -1.7170 -1.7170 -1.6502 -1.6502 -1.6501 -1.6501 6.3194 6.3194 6.8934 6.8934 7.1438 7.1438 7.1567 7.1567 10.3155 10.3155 10.3157 10.3157 10.3599 10.3599 k = 0.0233 0.0134 0.0095 ( 7808 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.6003 -2.6003 -2.3593 -2.3593 -2.3590 -2.3590 -1.7168 -1.7168 -1.6504 -1.6504 -1.6500 -1.6500 6.2486 6.2486 6.9106 6.9106 7.1414 7.1414 7.1926 7.1926 10.3220 10.3220 10.3224 10.3224 10.3674 10.3674 k = 0.0349 0.0201 0.0142 ( 7808 PWs) bands (ev): -39.2400 -39.2400 -39.2279 -39.2279 -2.5951 -2.5951 -2.3593 -2.3593 -2.3587 -2.3587 -1.7164 -1.7164 -1.6508 -1.6508 -1.6498 -1.6498 6.1484 6.1484 6.9252 6.9252 7.1375 7.1375 7.2492 7.2492 10.3323 10.3323 10.3326 10.3326 10.3801 10.3801 k = 0.0465 0.0269 0.0190 ( 7808 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5877 -2.5877 -2.3594 -2.3594 -2.3584 -2.3584 -1.7160 -1.7160 -1.6513 -1.6513 -1.6496 -1.6496 6.0300 6.0300 6.9333 6.9333 7.1322 7.1322 7.3191 7.3191 10.3448 10.3448 10.3461 10.3461 10.3977 10.3977 k = 0.0581 0.0336 0.0237 ( 7817 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5783 -2.5783 -2.3594 -2.3594 -2.3579 -2.3579 -1.7154 -1.7154 -1.6519 -1.6519 -1.6493 -1.6493 5.9001 5.9001 6.9361 6.9361 7.1256 7.1256 7.3953 7.3953 10.3576 10.3576 10.3624 10.3624 10.4200 10.4200 k = 0.0698 0.0403 0.0285 ( 7820 PWs) bands (ev): -39.2399 -39.2399 -39.2280 -39.2280 -2.5668 -2.5668 -2.3595 -2.3595 -2.3573 -2.3573 -1.7147 -1.7147 -1.6527 -1.6527 -1.6489 -1.6489 5.7624 5.7624 6.9352 6.9352 7.1178 7.1178 7.4729 7.4729 10.3692 10.3692 10.3801 10.3801 10.4459 10.4459 k = 0.0814 0.0470 0.0332 ( 7826 PWs) bands (ev): -39.2398 -39.2398 -39.2281 -39.2281 -2.5532 -2.5532 -2.3596 -2.3596 -2.3566 -2.3566 -1.7138 -1.7138 -1.6536 -1.6536 -1.6485 -1.6485 5.6192 5.6192 6.9318 6.9318 7.1090 7.1090 7.5490 7.5490 10.3776 10.3776 10.3975 10.3975 10.4742 10.4742 k = 0.0930 0.0537 0.0380 ( 7829 PWs) bands (ev): -39.2397 -39.2397 -39.2281 -39.2281 -2.5376 -2.5376 -2.3598 -2.3598 -2.3558 -2.3558 -1.7129 -1.7129 -1.6547 -1.6547 -1.6480 -1.6480 5.4721 5.4721 6.9267 6.9267 7.0992 7.0992 7.6221 7.6221 10.3806 10.3806 10.4125 10.4125 10.5035 10.5035 k = 0.1047 0.0604 0.0427 ( 7826 PWs) bands (ev): -39.2397 -39.2397 -39.2282 -39.2282 -2.5199 -2.5199 -2.3599 -2.3599 -2.3549 -2.3549 -1.7119 -1.7119 -1.6558 -1.6558 -1.6475 -1.6475 5.3223 5.3223 6.9205 6.9205 7.0888 7.0888 7.6914 7.6914 10.3757 10.3757 10.4227 10.4227 10.5325 10.5325 k = 0.1163 0.0671 0.0475 ( 7820 PWs) bands (ev): -39.2396 -39.2396 -39.2283 -39.2283 -2.5003 -2.5003 -2.3601 -2.3601 -2.3539 -2.3539 -1.7108 -1.7108 -1.6570 -1.6570 -1.6469 -1.6469 5.1705 5.1705 6.9134 6.9134 7.0779 7.0779 7.7566 7.7566 10.3605 10.3605 10.4249 10.4249 10.5601 10.5601 k = 0.1279 0.0738 0.0522 ( 7832 PWs) bands (ev): -39.2395 -39.2395 -39.2284 -39.2284 -2.4788 -2.4788 -2.3603 -2.3603 -2.3528 -2.3528 -1.7096 -1.7096 -1.6582 -1.6582 -1.6462 -1.6462 5.0175 5.0175 6.9058 6.9058 7.0667 7.0667 7.8178 7.8178 10.3333 10.3333 10.4164 10.4164 10.5854 10.5854 k = 0.1395 0.0806 0.0570 ( 7832 PWs) bands (ev): -39.2394 -39.2394 -39.2285 -39.2285 -2.4553 -2.4553 -2.3605 -2.3605 -2.3515 -2.3515 -1.7085 -1.7085 -1.6595 -1.6595 -1.6454 -1.6454 4.8638 4.8638 6.8980 6.8980 7.0553 7.0553 7.8749 7.8749 10.2937 10.2937 10.3950 10.3950 10.6080 10.6080 k = 0.1512 0.0873 0.0617 ( 7838 PWs) bands (ev): -39.2393 -39.2393 -39.2286 -39.2286 -2.4301 -2.4301 -2.3608 -2.3608 -2.3500 -2.3500 -1.7072 -1.7072 -1.6608 -1.6608 -1.6446 -1.6446 4.7100 4.7100 6.8901 6.8901 7.0439 7.0439 7.9284 7.9284 10.2424 10.2424 10.3600 10.3600 10.6274 10.6274 k = 0.1628 0.0940 0.0665 ( 7847 PWs) bands (ev): -39.2392 -39.2392 -39.2287 -39.2287 -2.4035 -2.4035 -2.3611 -2.3611 -2.3480 -2.3480 -1.7060 -1.7060 -1.6621 -1.6621 -1.6438 -1.6438 4.5564 4.5564 6.8824 6.8824 7.0327 7.0327 7.9784 7.9784 10.1811 10.1811 10.3122 10.3122 10.6437 10.6437 k = 0.1744 0.1007 0.0712 ( 7847 PWs) bands (ev): -39.2391 -39.2391 -39.2288 -39.2288 -2.3767 -2.3767 -2.3614 -2.3614 -2.3443 -2.3443 -1.7049 -1.7049 -1.6633 -1.6633 -1.6429 -1.6429 4.4034 4.4034 6.8749 6.8749 7.0219 7.0219 8.0254 8.0254 10.1117 10.1117 10.2533 10.2533 10.6570 10.6570 k = 0.1860 0.1074 0.0760 ( 7847 PWs) bands (ev): -39.2390 -39.2390 -39.2289 -39.2289 -2.3617 -2.3617 -2.3568 -2.3568 -2.3318 -2.3318 -1.7038 -1.7038 -1.6644 -1.6644 -1.6419 -1.6419 4.2513 4.2513 6.8678 6.8678 7.0116 7.0116 8.0695 8.0695 10.0363 10.0363 10.1856 10.1856 10.6674 10.6674 k = 0.1977 0.1141 0.0807 ( 7838 PWs) bands (ev): -39.2388 -39.2388 -39.2290 -39.2290 -2.3620 -2.3620 -2.3503 -2.3503 -2.3042 -2.3042 -1.7029 -1.7029 -1.6653 -1.6653 -1.6409 -1.6409 4.1005 4.1005 6.8613 6.8613 7.0018 7.0018 8.1111 8.1111 9.9565 9.9565 10.1113 10.1113 10.6753 10.6753 k = 0.2093 0.1208 0.0854 ( 7838 PWs) bands (ev): -39.2387 -39.2387 -39.2291 -39.2291 -2.3624 -2.3624 -2.3476 -2.3476 -2.2710 -2.2710 -1.7021 -1.7021 -1.6661 -1.6661 -1.6398 -1.6398 3.9512 3.9512 6.8554 6.8554 6.9928 6.9928 8.1505 8.1505 9.8737 9.8737 10.0324 10.0324 10.6807 10.6807 k = 0.2209 0.1276 0.0902 ( 7862 PWs) bands (ev): -39.2385 -39.2385 -39.2293 -39.2293 -2.3628 -2.3628 -2.3458 -2.3458 -2.2355 -2.2355 -1.7016 -1.7016 -1.6666 -1.6666 -1.6387 -1.6387 3.8038 3.8038 6.8503 6.8503 6.9847 6.9847 8.1879 8.1879 9.7892 9.7892 9.9504 9.9504 10.6841 10.6841 k = 0.2326 0.1343 0.0949 ( 7850 PWs) bands (ev): -39.2384 -39.2384 -39.2294 -39.2294 -2.3632 -2.3632 -2.3442 -2.3442 -2.1981 -2.1981 -1.7014 -1.7014 -1.6668 -1.6668 -1.6376 -1.6376 3.6584 3.6584 6.8461 6.8461 6.9774 6.9774 8.2234 8.2234 9.7038 9.7038 9.8666 9.8666 10.6856 10.6856 k = 0.2442 0.1410 0.0997 ( 7862 PWs) bands (ev): -39.2382 -39.2382 -39.2296 -39.2296 -2.3637 -2.3637 -2.3427 -2.3427 -2.1592 -2.1592 -1.7014 -1.7014 -1.6666 -1.6666 -1.6364 -1.6364 3.5152 3.5152 6.8428 6.8428 6.9712 6.9712 8.2573 8.2573 9.6183 9.6183 9.7821 9.7821 10.6855 10.6855 k = 0.2558 0.1477 0.1044 ( 7853 PWs) bands (ev): -39.2381 -39.2381 -39.2297 -39.2297 -2.3642 -2.3642 -2.3412 -2.3412 -2.1189 -2.1189 -1.7018 -1.7018 -1.6661 -1.6661 -1.6352 -1.6352 3.3747 3.3747 6.8404 6.8404 6.9659 6.9659 8.2897 8.2897 9.5333 9.5333 9.6975 9.6975 10.6838 10.6838 k = 0.2674 0.1544 0.1092 ( 7847 PWs) bands (ev): -39.2379 -39.2379 -39.2298 -39.2298 -2.3646 -2.3646 -2.3399 -2.3399 -2.0774 -2.0774 -1.7024 -1.7024 -1.6653 -1.6653 -1.6340 -1.6340 3.2369 3.2369 6.8391 6.8391 6.9618 6.9618 8.3206 8.3206 9.4495 9.4495 9.6136 9.6136 10.6810 10.6810 k = 0.2791 0.1611 0.1139 ( 7853 PWs) bands (ev): -39.2377 -39.2377 -39.2300 -39.2300 -2.3651 -2.3651 -2.3385 -2.3385 -2.0349 -2.0349 -1.7032 -1.7032 -1.6642 -1.6642 -1.6328 -1.6328 3.1021 3.1021 6.8388 6.8388 6.9588 6.9588 8.3501 8.3501 9.3671 9.3671 9.5309 9.5309 10.6770 10.6770 k = 0.2907 0.1678 0.1187 ( 7853 PWs) bands (ev): -39.2376 -39.2376 -39.2302 -39.2302 -2.3656 -2.3656 -2.3373 -2.3373 -1.9915 -1.9915 -1.7043 -1.7043 -1.6628 -1.6628 -1.6316 -1.6316 2.9707 2.9707 6.8395 6.8395 6.9568 6.9568 8.3783 8.3783 9.2866 9.2866 9.4498 9.4498 10.6721 10.6721 k = 0.3023 0.1745 0.1234 ( 7859 PWs) bands (ev): -39.2374 -39.2374 -39.2304 -39.2304 -2.3661 -2.3661 -2.3360 -2.3360 -1.9474 -1.9474 -1.7054 -1.7054 -1.6611 -1.6611 -1.6304 -1.6304 2.8428 2.8428 6.8412 6.8412 6.9560 6.9560 8.4050 8.4050 9.2085 9.2085 9.3707 9.3707 10.6665 10.6665 k = 0.3140 0.1813 0.1282 ( 7870 PWs) bands (ev): -39.2372 -39.2372 -39.2305 -39.2305 -2.3666 -2.3666 -2.3348 -2.3348 -1.9030 -1.9030 -1.7067 -1.7067 -1.6591 -1.6591 -1.6291 -1.6291 2.7187 2.7187 6.8440 6.8440 6.9562 6.9562 8.4303 8.4303 9.1331 9.1331 9.2940 9.2940 10.6602 10.6602 k = 0.3256 0.1880 0.1329 ( 7873 PWs) bands (ev): -39.2370 -39.2370 -39.2307 -39.2307 -2.3672 -2.3672 -2.3337 -2.3337 -1.8585 -1.8585 -1.7080 -1.7080 -1.6567 -1.6567 -1.6279 -1.6279 2.5988 2.5988 6.8477 6.8477 6.9575 6.9575 8.4540 8.4540 9.0609 9.0609 9.2199 9.2199 10.6534 10.6534 k = 0.3372 0.1947 0.1377 ( 7873 PWs) bands (ev): -39.2368 -39.2368 -39.2309 -39.2309 -2.3677 -2.3677 -2.3326 -2.3326 -1.8145 -1.8145 -1.7093 -1.7093 -1.6538 -1.6538 -1.6268 -1.6268 2.4833 2.4833 6.8523 6.8523 6.9597 6.9597 8.4758 8.4758 8.9922 8.9922 9.1488 9.1488 10.6463 10.6463 k = 0.3488 0.2014 0.1424 ( 7867 PWs) bands (ev): -39.2366 -39.2366 -39.2311 -39.2311 -2.3682 -2.3682 -2.3316 -2.3316 -1.7719 -1.7719 -1.7105 -1.7105 -1.6499 -1.6499 -1.6256 -1.6256 2.3726 2.3726 6.8577 6.8577 6.9628 6.9628 8.4954 8.4954 8.9277 8.9277 9.0809 9.0809 10.6390 10.6390 k = 0.3605 0.2081 0.1472 ( 7879 PWs) bands (ev): -39.2364 -39.2364 -39.2313 -39.2313 -2.3686 -2.3686 -2.3306 -2.3306 -1.7329 -1.7329 -1.7108 -1.7108 -1.6436 -1.6436 -1.6246 -1.6246 2.2671 2.2671 6.8637 6.8637 6.9667 6.9667 8.5123 8.5123 8.8681 8.8681 9.0165 9.0165 10.6315 10.6315 k = 0.3721 0.2148 0.1519 ( 7873 PWs) bands (ev): -39.2362 -39.2362 -39.2315 -39.2315 -2.3691 -2.3691 -2.3297 -2.3297 -1.7153 -1.7153 -1.6965 -1.6965 -1.6315 -1.6315 -1.6235 -1.6235 2.1672 2.1672 6.8704 6.8704 6.9712 6.9712 8.5253 8.5253 8.8147 8.8147 8.9559 8.9559 10.6241 10.6241 k = 0.3837 0.2215 0.1567 ( 7885 PWs) bands (ev): -39.2360 -39.2360 -39.2317 -39.2317 -2.3695 -2.3695 -2.3289 -2.3289 -1.7155 -1.7155 -1.6767 -1.6767 -1.6225 -1.6225 -1.6085 -1.6085 2.0734 2.0734 6.8775 6.8775 6.9762 6.9762 8.5331 8.5331 8.7692 8.7692 8.8993 8.8993 10.6169 10.6169 k = 0.3953 0.2283 0.1614 ( 7882 PWs) bands (ev): -39.2358 -39.2358 -39.2319 -39.2319 -2.3699 -2.3699 -2.3282 -2.3282 -1.7165 -1.7165 -1.6668 -1.6668 -1.6216 -1.6216 -1.5765 -1.5765 1.9860 1.9860 6.8848 6.8848 6.9816 6.9816 8.5333 8.5333 8.7340 8.7340 8.8470 8.8470 10.6099 10.6099 k = 0.4070 0.2350 0.1661 ( 7885 PWs) bands (ev): -39.2356 -39.2356 -39.2321 -39.2321 -2.3703 -2.3703 -2.3275 -2.3275 -1.7175 -1.7175 -1.6617 -1.6617 -1.6208 -1.6208 -1.5419 -1.5419 1.9057 1.9057 6.8921 6.8921 6.9871 6.9871 8.5242 8.5242 8.7110 8.7110 8.7992 8.7992 10.6033 10.6033 k = 0.4186 0.2417 0.1709 ( 7879 PWs) bands (ev): -39.2354 -39.2354 -39.2323 -39.2323 -2.3707 -2.3707 -2.3269 -2.3269 -1.7184 -1.7184 -1.6586 -1.6586 -1.6200 -1.6200 -1.5082 -1.5082 1.8330 1.8330 6.8994 6.8994 6.9926 6.9926 8.5067 8.5067 8.6995 8.6995 8.7563 8.7563 10.5972 10.5972 k = 0.4302 0.2484 0.1756 ( 7864 PWs) bands (ev): -39.2351 -39.2351 -39.2325 -39.2325 -2.3710 -2.3710 -2.3263 -2.3263 -1.7192 -1.7192 -1.6564 -1.6564 -1.6194 -1.6194 -1.4769 -1.4769 1.7685 1.7685 6.9062 6.9062 6.9979 6.9979 8.4845 8.4845 8.6961 8.6961 8.7184 8.7184 10.5917 10.5917 k = 0.4419 0.2551 0.1804 ( 7864 PWs) bands (ev): -39.2349 -39.2349 -39.2327 -39.2327 -2.3712 -2.3712 -2.3259 -2.3259 -1.7199 -1.7199 -1.6548 -1.6548 -1.6188 -1.6188 -1.4489 -1.4489 1.7127 1.7127 6.9125 6.9125 7.0028 7.0028 8.4614 8.4614 8.6858 8.6858 8.6971 8.6971 10.5869 10.5869 k = 0.4535 0.2618 0.1851 ( 7846 PWs) bands (ev): -39.2347 -39.2347 -39.2329 -39.2329 -2.3714 -2.3714 -2.3255 -2.3255 -1.7205 -1.7205 -1.6536 -1.6536 -1.6183 -1.6183 -1.4251 -1.4251 1.6661 1.6661 6.9180 6.9180 7.0072 7.0072 8.4402 8.4402 8.6588 8.6588 8.6999 8.6999 10.5828 10.5828 k = 0.4651 0.2685 0.1899 ( 7846 PWs) bands (ev): -39.2345 -39.2345 -39.2331 -39.2331 -2.3716 -2.3716 -2.3252 -2.3252 -1.7210 -1.7210 -1.6527 -1.6527 -1.6180 -1.6180 -1.4059 -1.4059 1.6292 1.6292 6.9225 6.9225 7.0107 7.0107 8.4226 8.4226 8.6376 8.6376 8.7031 8.7031 10.5796 10.5796 k = 0.4767 0.2752 0.1946 ( 7840 PWs) bands (ev): -39.2342 -39.2342 -39.2334 -39.2334 -2.3717 -2.3717 -2.3250 -2.3250 -1.7213 -1.7213 -1.6521 -1.6521 -1.6177 -1.6177 -1.3918 -1.3918 1.6026 1.6026 6.9259 6.9259 7.0134 7.0134 8.4094 8.4094 8.6223 8.6223 8.7058 8.7058 10.5773 10.5773 k = 0.4884 0.2820 0.1994 ( 7852 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.3718 -2.3718 -2.3249 -2.3249 -1.7215 -1.7215 -1.6518 -1.6518 -1.6175 -1.6175 -1.3832 -1.3832 1.5865 1.5865 6.9280 6.9280 7.0150 7.0150 8.4013 8.4013 8.6130 8.6130 8.7075 8.7075 10.5758 10.5758 k = 0.5000 0.2887 0.2041 ( 7852 PWs) bands (ev): -39.2339 -39.2339 -39.2338 -39.2338 -2.3718 -2.3718 -2.3248 -2.3248 -1.7216 -1.7216 -1.6517 -1.6517 -1.6175 -1.6175 -1.3803 -1.3803 1.5811 1.5811 6.9287 6.9287 7.0156 7.0156 8.3986 8.3986 8.6099 8.6099 8.7082 8.7082 10.5753 10.5753 k = 0.5000 0.2887 0.2041 ( 7852 PWs) bands (ev): -39.2339 -39.2339 -39.2338 -39.2338 -2.3718 -2.3718 -2.3248 -2.3248 -1.7216 -1.7216 -1.6517 -1.6517 -1.6175 -1.6175 -1.3803 -1.3803 1.5811 1.5811 6.9287 6.9287 7.0156 7.0156 8.3986 8.3986 8.6099 8.6099 8.7082 8.7082 10.5753 10.5753 k = 0.5042 0.2766 0.2109 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3720 -2.3720 -2.3250 -2.3250 -1.7224 -1.7224 -1.6520 -1.6520 -1.6192 -1.6192 -1.3759 -1.3759 1.5822 1.5822 6.9151 6.9151 7.0006 7.0006 8.4068 8.4068 8.6151 8.6151 8.7194 8.7194 10.5847 10.5847 k = 0.5083 0.2646 0.2177 ( 7839 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3725 -2.3725 -2.3257 -2.3257 -1.7249 -1.7249 -1.6532 -1.6532 -1.6235 -1.6235 -1.3634 -1.3634 1.5856 1.5856 6.8725 6.8725 6.9608 6.9608 8.4257 8.4257 8.6291 8.6291 8.7574 8.7574 10.6123 10.6123 k = 0.5125 0.2526 0.2245 ( 7843 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3733 -2.3733 -2.3266 -2.3266 -1.7293 -1.7293 -1.6553 -1.6553 -1.6287 -1.6287 -1.3441 -1.3441 1.5913 1.5913 6.7985 6.7985 6.9073 6.9073 8.4393 8.4393 8.6574 8.6574 8.8245 8.8245 10.6575 10.6575 k = 0.5167 0.2406 0.2313 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3746 -2.3746 -2.3279 -2.3279 -1.7358 -1.7358 -1.6585 -1.6585 -1.6332 -1.6332 -1.3194 -1.3194 1.5992 1.5992 6.6971 6.6971 6.8461 6.8461 8.4331 8.4331 8.7105 8.7105 8.9157 8.9157 10.7191 10.7191 k = 0.5208 0.2285 0.2381 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3764 -2.3764 -2.3294 -2.3294 -1.7445 -1.7445 -1.6621 -1.6621 -1.6361 -1.6361 -1.2907 -1.2907 1.6094 1.6094 6.5766 6.5766 6.7786 6.7786 8.4064 8.4064 8.7878 8.7878 9.0240 9.0240 10.7956 10.7956 k = 0.5250 0.2165 0.2449 ( 7856 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3787 -2.3787 -2.3309 -2.3309 -1.7550 -1.7550 -1.6653 -1.6653 -1.6378 -1.6378 -1.2588 -1.2588 1.6219 1.6219 6.4435 6.4435 6.7058 6.7058 8.3656 8.3656 8.8826 8.8826 9.1435 9.1435 10.8855 10.8855 k = 0.5292 0.2045 0.2518 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3818 -2.3818 -2.3325 -2.3325 -1.7667 -1.7667 -1.6678 -1.6678 -1.6388 -1.6388 -1.2245 -1.2245 1.6367 1.6367 6.3022 6.3022 6.6289 6.6289 8.3154 8.3154 8.9898 8.9898 9.2701 9.2701 10.9872 10.9872 k = 0.5333 0.1925 0.2586 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3856 -2.3856 -2.3339 -2.3339 -1.7790 -1.7790 -1.6694 -1.6694 -1.6393 -1.6393 -1.1882 -1.1882 1.6538 1.6538 6.1558 6.1558 6.5492 6.5492 8.2587 8.2587 9.1062 9.1062 9.4007 9.4007 11.0991 11.0991 k = 0.5375 0.1804 0.2654 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3903 -2.3903 -2.3351 -2.3351 -1.7915 -1.7915 -1.6703 -1.6703 -1.6394 -1.6394 -1.1503 -1.1503 1.6732 1.6732 6.0063 6.0063 6.4680 6.4680 8.1972 8.1972 9.2299 9.2299 9.5334 9.5334 11.2195 11.2195 k = 0.5417 0.1684 0.2722 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2337 -39.2337 -2.3958 -2.3958 -2.3361 -2.3361 -1.8036 -1.8036 -1.6706 -1.6706 -1.6394 -1.6394 -1.1111 -1.1111 1.6948 1.6948 5.8554 5.8554 6.3861 6.3861 8.1323 8.1323 9.3596 9.3596 9.6667 9.6667 11.3466 11.3466 k = 0.5458 0.1564 0.2790 ( 7845 PWs) bands (ev): -39.2338 -39.2338 -39.2337 -39.2337 -2.4021 -2.4021 -2.3368 -2.3368 -1.8150 -1.8150 -1.6706 -1.6706 -1.6391 -1.6391 -1.0707 -1.0707 1.7188 1.7188 5.7041 5.7041 6.3041 6.3041 8.0648 8.0648 9.4943 9.4943 9.7996 9.7996 11.4785 11.4785 k = 0.5500 0.1443 0.2858 ( 7854 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4090 -2.4090 -2.3373 -2.3373 -1.8258 -1.8258 -1.6702 -1.6702 -1.6387 -1.6387 -1.0296 -1.0296 1.7450 1.7450 5.5534 5.5534 6.2228 6.2228 7.9953 7.9953 9.6333 9.6333 9.9317 9.9317 11.6130 11.6130 k = 0.5542 0.1323 0.2926 ( 7855 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4167 -2.4167 -2.3375 -2.3375 -1.8356 -1.8356 -1.6696 -1.6696 -1.6382 -1.6382 -0.9877 -0.9877 1.7734 1.7734 5.4042 5.4042 6.1424 6.1424 7.9244 7.9244 9.7759 9.7759 10.0626 10.0626 11.7474 11.7474 k = 0.5583 0.1203 0.2994 ( 7853 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4248 -2.4248 -2.3375 -2.3375 -1.8446 -1.8446 -1.6688 -1.6688 -1.6375 -1.6375 -0.9454 -0.9454 1.8041 1.8041 5.2569 5.2569 6.0635 6.0635 7.8524 7.8524 9.9214 9.9214 10.1923 10.1923 11.8784 11.8784 k = 0.5625 0.1083 0.3062 ( 7861 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4333 -2.4333 -2.3374 -2.3374 -1.8527 -1.8527 -1.6680 -1.6680 -1.6367 -1.6367 -0.9028 -0.9028 1.8371 1.8371 5.1122 5.1122 5.9862 5.9862 7.7797 7.7797 10.0693 10.0693 10.3206 10.3206 12.0020 12.0020 k = 0.5667 0.0962 0.3130 ( 7863 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4422 -2.4422 -2.3371 -2.3371 -1.8599 -1.8599 -1.6670 -1.6670 -1.6358 -1.6358 -0.8602 -0.8602 1.8721 1.8721 4.9706 4.9706 5.9108 5.9108 7.7065 7.7065 10.2189 10.2189 10.4477 10.4477 12.1130 12.1130 k = 0.5708 0.0842 0.3198 ( 7857 PWs) bands (ev): -39.2339 -39.2339 -39.2336 -39.2336 -2.4512 -2.4512 -2.3368 -2.3368 -1.8663 -1.8663 -1.6661 -1.6661 -1.6347 -1.6347 -0.8176 -0.8176 1.9093 1.9093 4.8327 4.8327 5.8376 5.8376 7.6330 7.6330 10.3693 10.3693 10.5741 10.5741 12.2051 12.2051 k = 0.5750 0.0722 0.3266 ( 7859 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.4604 -2.4604 -2.3364 -2.3364 -1.8719 -1.8719 -1.6652 -1.6652 -1.6334 -1.6334 -0.7754 -0.7754 1.9484 1.9484 4.6989 4.6989 5.7666 5.7666 7.5594 7.5594 10.5193 10.5193 10.7002 10.7002 12.2720 12.2720 k = 0.5792 0.0601 0.3334 ( 7865 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.4696 -2.4696 -2.3359 -2.3359 -1.8769 -1.8769 -1.6643 -1.6643 -1.6321 -1.6321 -0.7338 -0.7338 1.9895 1.9895 4.5697 4.5697 5.6980 5.6980 7.4858 7.4858 10.6669 10.6669 10.8273 10.8273 12.3094 12.3094 k = 0.5833 0.0481 0.3402 ( 7860 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.4787 -2.4787 -2.3353 -2.3353 -1.8812 -1.8812 -1.6635 -1.6635 -1.6306 -1.6306 -0.6930 -0.6930 2.0323 2.0323 4.4458 4.4458 5.6319 5.6319 7.4123 7.4123 10.8093 10.8093 10.9573 10.9573 12.3171 12.3171 k = 0.5875 0.0361 0.3470 ( 7864 PWs) bands (ev): -39.2341 -39.2341 -39.2335 -39.2335 -2.4877 -2.4877 -2.3348 -2.3348 -1.8849 -1.8849 -1.6627 -1.6627 -1.6290 -1.6290 -0.6533 -0.6533 2.0768 2.0768 4.3276 4.3276 5.5685 5.5685 7.3391 7.3391 10.9432 10.9432 11.0921 11.0921 12.3000 12.3000 k = 0.5917 0.0241 0.3538 ( 7863 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.4964 -2.4964 -2.3343 -2.3343 -1.8882 -1.8882 -1.6620 -1.6620 -1.6272 -1.6272 -0.6149 -0.6149 2.1225 2.1225 4.2159 4.2159 5.5077 5.5077 7.2663 7.2663 11.0663 11.0663 11.2324 11.2324 12.2653 12.2653 k = 0.5958 0.0120 0.3606 ( 7864 PWs) bands (ev): -39.2342 -39.2342 -39.2334 -39.2334 -2.5049 -2.5049 -2.3337 -2.3337 -1.8910 -1.8910 -1.6613 -1.6613 -1.6255 -1.6255 -0.5783 -0.5783 2.1694 2.1694 4.1112 4.1112 5.4498 5.4498 7.1939 7.1939 11.1780 11.1780 11.3762 11.3762 12.2205 12.2205 k = 0.6000-0.0000 0.3674 ( 7875 PWs) bands (ev): -39.2342 -39.2342 -39.2333 -39.2333 -2.5131 -2.5131 -2.3332 -2.3332 -1.8934 -1.8934 -1.6607 -1.6607 -1.6236 -1.6236 -0.5437 -0.5437 2.2169 2.2169 4.0145 4.0145 5.3948 5.3948 7.1221 7.1221 11.2782 11.2782 11.5204 11.5204 12.1722 12.1722 k = 0.6042-0.0120 0.3742 ( 7873 PWs) bands (ev): -39.2343 -39.2343 -39.2333 -39.2333 -2.5209 -2.5209 -2.3326 -2.3326 -1.8955 -1.8955 -1.6602 -1.6602 -1.6217 -1.6217 -0.5115 -0.5115 2.2647 2.2647 3.9265 3.9265 5.3427 5.3427 7.0510 7.0510 11.3651 11.3651 11.6614 11.6614 12.1270 12.1270 k = 0.6083-0.0241 0.3810 ( 7873 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.5282 -2.5282 -2.3321 -2.3321 -1.8974 -1.8974 -1.6598 -1.6598 -1.6198 -1.6198 -0.4820 -0.4820 2.3123 2.3123 3.8483 3.8483 5.2936 5.2936 6.9806 6.9806 11.4353 11.4353 11.7947 11.7947 12.0928 12.0928 k = 0.6125-0.0361 0.3878 ( 7876 PWs) bands (ev): -39.2344 -39.2344 -39.2332 -39.2332 -2.5352 -2.5352 -2.3317 -2.3317 -1.8991 -1.8991 -1.6594 -1.6594 -1.6180 -1.6180 -0.4558 -0.4558 2.3590 2.3590 3.7808 3.7808 5.2475 5.2475 6.9110 6.9110 11.4834 11.4834 11.9122 11.9122 12.0817 12.0817 k = 0.6167-0.0481 0.3946 ( 7872 PWs) bands (ev): -39.2344 -39.2344 -39.2331 -39.2331 -2.5416 -2.5416 -2.3313 -2.3313 -1.9005 -1.9005 -1.6591 -1.6591 -1.6161 -1.6161 -0.4330 -0.4330 2.4043 2.4043 3.7251 3.7251 5.2045 5.2045 6.8424 6.8424 11.5043 11.5043 11.9950 11.9950 12.1153 12.1153 k = 0.6208-0.0601 0.4014 ( 7868 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5476 -2.5476 -2.3309 -2.3309 -1.9019 -1.9019 -1.6588 -1.6588 -1.6143 -1.6143 -0.4143 -0.4143 2.4474 2.4474 3.6825 3.6825 5.1647 5.1647 6.7749 6.7749 11.4982 11.4982 12.0424 12.0424 12.1917 12.1917 k = 0.6250-0.0722 0.4082 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.6250-0.0722 0.4082 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.6181-0.0682 0.4196 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6585 -1.6585 -1.6127 -1.6127 -0.3994 -0.3994 2.4885 2.4885 3.6544 3.6544 5.1151 5.1151 6.7243 6.7243 11.4645 11.4645 11.9899 11.9899 12.3760 12.3760 k = 0.6111-0.0642 0.4309 ( 7871 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5528 -2.5528 -2.3306 -2.3306 -1.9032 -1.9032 -1.6583 -1.6583 -1.6130 -1.6130 -0.3981 -0.3981 2.4910 2.4910 3.6567 3.6567 5.0779 5.0779 6.7703 6.7703 11.4397 11.4397 11.8553 11.8553 12.5419 12.5419 k = 0.6042-0.0601 0.4423 ( 7873 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5526 -2.5526 -2.3306 -2.3306 -1.9032 -1.9032 -1.6579 -1.6579 -1.6136 -1.6136 -0.3960 -0.3960 2.4949 2.4949 3.6604 3.6604 5.0203 5.0203 6.8424 6.8424 11.3798 11.3798 11.7508 11.7508 12.7170 12.7170 k = 0.5972-0.0561 0.4536 ( 7879 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5523 -2.5523 -2.3307 -2.3307 -1.9032 -1.9032 -1.6574 -1.6574 -1.6143 -1.6143 -0.3930 -0.3930 2.5004 2.5004 3.6657 3.6657 4.9475 4.9475 6.9357 6.9357 11.2722 11.2722 11.6956 11.6956 12.8945 12.8945 k = 0.5903-0.0521 0.4649 ( 7877 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5520 -2.5520 -2.3308 -2.3308 -1.9033 -1.9033 -1.6568 -1.6568 -1.6153 -1.6153 -0.3893 -0.3893 2.5073 2.5073 3.6725 3.6725 4.8640 4.8640 7.0456 7.0456 11.1298 11.1298 11.6787 11.6787 13.0723 13.0723 k = 0.5833-0.0481 0.4763 ( 7876 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5516 -2.5516 -2.3308 -2.3308 -1.9033 -1.9033 -1.6560 -1.6560 -1.6164 -1.6164 -0.3850 -0.3850 2.5155 2.5155 3.6807 3.6807 4.7738 4.7738 7.1681 7.1681 10.9709 10.9709 11.6828 11.6828 13.2489 13.2489 k = 0.5764-0.0441 0.4876 ( 7873 PWs) bands (ev): -39.2345 -39.2345 -39.2331 -39.2331 -2.5511 -2.5511 -2.3309 -2.3309 -1.9034 -1.9034 -1.6551 -1.6551 -1.6177 -1.6177 -0.3800 -0.3800 2.5248 2.5248 3.6905 3.6905 4.6802 4.6802 7.3003 7.3003 10.8053 10.8053 11.6989 11.6989 13.3318 13.3318 k = 0.5694-0.0401 0.4990 ( 7865 PWs) bands (ev): -39.2344 -39.2344 -39.2331 -39.2331 -2.5506 -2.5506 -2.3310 -2.3310 -1.9034 -1.9034 -1.6541 -1.6541 -1.6192 -1.6192 -0.3746 -0.3746 2.5350 2.5350 3.7018 3.7018 4.5854 4.5854 7.4397 7.4397 10.6372 10.6372 11.7231 11.7231 13.2379 13.2379 k = 0.5625-0.0361 0.5103 ( 7862 PWs) bands (ev): -39.2344 -39.2344 -39.2332 -39.2332 -2.5501 -2.5501 -2.3311 -2.3311 -1.9034 -1.9034 -1.6530 -1.6530 -1.6207 -1.6207 -0.3689 -0.3689 2.5460 2.5460 3.7145 3.7145 4.4916 4.4916 7.5844 7.5844 10.4687 10.4687 11.7540 11.7540 13.1430 13.1430 k = 0.5556-0.0321 0.5217 ( 7874 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.5496 -2.5496 -2.3312 -2.3312 -1.9034 -1.9034 -1.6518 -1.6518 -1.6224 -1.6224 -0.3629 -0.3629 2.5574 2.5574 3.7288 3.7288 4.4001 4.4001 7.7332 7.7332 10.3009 10.3009 11.7908 11.7908 13.0476 13.0476 k = 0.5486-0.0281 0.5330 ( 7874 PWs) bands (ev): -39.2343 -39.2343 -39.2333 -39.2333 -2.5492 -2.5492 -2.3313 -2.3313 -1.9034 -1.9034 -1.6504 -1.6504 -1.6241 -1.6241 -0.3568 -0.3568 2.5689 2.5689 3.7445 3.7445 4.3125 4.3125 7.8846 7.8846 10.1347 10.1347 11.8333 11.8333 12.9521 12.9521 k = 0.5417-0.0241 0.5443 ( 7876 PWs) bands (ev): -39.2342 -39.2342 -39.2333 -39.2333 -2.5487 -2.5487 -2.3313 -2.3313 -1.9034 -1.9034 -1.6490 -1.6490 -1.6259 -1.6259 -0.3508 -0.3508 2.5801 2.5801 3.7618 3.7618 4.2299 4.2299 8.0376 8.0376 9.9705 9.9705 11.8815 11.8815 12.8568 12.8568 k = 0.5347-0.0200 0.5557 ( 7880 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.5483 -2.5483 -2.3314 -2.3314 -1.9033 -1.9033 -1.6476 -1.6476 -1.6277 -1.6277 -0.3452 -0.3452 2.5905 2.5905 3.7805 3.7805 4.1535 4.1535 8.1909 8.1909 9.8092 9.8092 11.9353 11.9353 12.7619 12.7619 k = 0.5278-0.0160 0.5670 ( 7872 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.5480 -2.5480 -2.3315 -2.3315 -1.9033 -1.9033 -1.6461 -1.6461 -1.6295 -1.6295 -0.3400 -0.3400 2.5999 2.5999 3.8007 3.8007 4.0842 4.0842 8.3431 8.3431 9.6515 9.6515 11.9951 11.9951 12.6676 12.6676 k = 0.5208-0.0120 0.5784 ( 7877 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.5477 -2.5477 -2.3315 -2.3315 -1.9033 -1.9033 -1.6447 -1.6447 -1.6312 -1.6312 -0.3356 -0.3356 2.6077 2.6077 3.8223 3.8223 4.0231 4.0231 8.4919 8.4919 9.4993 9.4993 12.0610 12.0610 12.5741 12.5741 k = 0.5139-0.0080 0.5897 ( 7874 PWs) bands (ev): -39.2339 -39.2339 -39.2336 -39.2336 -2.5475 -2.5475 -2.3315 -2.3315 -1.9032 -1.9032 -1.6433 -1.6433 -1.6327 -1.6327 -0.3321 -0.3321 2.6135 2.6135 3.8454 3.8454 3.9711 3.9711 8.6326 8.6326 9.3567 9.3567 12.1333 12.1333 12.4817 12.4817 k = 0.5069-0.0040 0.6010 ( 7874 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6423 -1.6423 -1.6338 -1.6338 -0.3299 -0.3299 2.6170 2.6170 3.8698 3.8698 3.9290 3.9290 8.7519 8.7519 9.2368 9.2368 12.2118 12.2118 12.3907 12.3907 k = 0.5000-0.0000 0.6124 ( 7896 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6419 -1.6419 -1.6343 -1.6343 -0.3291 -0.3291 2.6182 2.6182 3.8908 3.8908 3.9020 3.9020 8.8068 8.8068 9.1817 9.1817 12.2842 12.2842 12.3141 12.3141 k = 0.5000-0.0000 0.6124 ( 7896 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5474 -2.5474 -2.3316 -2.3316 -1.9032 -1.9032 -1.6419 -1.6419 -1.6343 -1.6343 -0.3291 -0.3291 2.6182 2.6182 3.8908 3.8908 3.9020 3.9020 8.8068 8.8068 9.1817 9.1817 12.2842 12.2842 12.3141 12.3141 k = 0.5000 0.0082 0.6007 ( 7876 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5470 -2.5470 -2.3316 -2.3316 -1.9031 -1.9031 -1.6420 -1.6420 -1.6343 -1.6343 -0.3311 -0.3311 2.6127 2.6127 3.8965 3.8965 3.9085 3.9085 8.8063 8.8063 9.1801 9.1801 12.2869 12.2869 12.3169 12.3169 k = 0.5000 0.0165 0.5890 ( 7874 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5459 -2.5459 -2.3317 -2.3317 -1.9029 -1.9029 -1.6422 -1.6422 -1.6344 -1.6344 -0.3371 -0.3371 2.5967 2.5967 3.9107 3.9107 3.9306 3.9306 8.8047 8.8047 9.1752 9.1752 12.2943 12.2943 12.3259 12.3259 k = 0.5000 0.0247 0.5774 ( 7878 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5441 -2.5441 -2.3318 -2.3318 -1.9026 -1.9026 -1.6426 -1.6426 -1.6345 -1.6345 -0.3470 -0.3470 2.5713 2.5713 3.9319 3.9319 3.9685 3.9685 8.8022 8.8022 9.1673 9.1673 12.3048 12.3048 12.3424 12.3424 k = 0.5000 0.0330 0.5657 ( 7876 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5416 -2.5416 -2.3320 -2.3320 -1.9021 -1.9021 -1.6432 -1.6432 -1.6347 -1.6347 -0.3608 -0.3608 2.5382 2.5382 3.9606 3.9606 4.0199 4.0199 8.7986 8.7986 9.1564 9.1564 12.3171 12.3171 12.3674 12.3674 k = 0.5000 0.0412 0.5541 ( 7880 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5384 -2.5384 -2.3322 -2.3322 -1.9015 -1.9015 -1.6439 -1.6439 -1.6349 -1.6349 -0.3782 -0.3782 2.4990 2.4990 3.9968 3.9968 4.0829 4.0829 8.7941 8.7941 9.1427 9.1427 12.3306 12.3306 12.4007 12.4007 k = 0.5000 0.0495 0.5424 ( 7874 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5345 -2.5345 -2.3324 -2.3324 -1.9007 -1.9007 -1.6448 -1.6448 -1.6351 -1.6351 -0.3990 -0.3990 2.4554 2.4554 4.0406 4.0406 4.1555 4.1555 8.7886 8.7886 9.1265 9.1265 12.3451 12.3451 12.4419 12.4419 k = 0.5000 0.0577 0.5307 ( 7864 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5300 -2.5300 -2.3327 -2.3327 -1.8997 -1.8997 -1.6459 -1.6459 -1.6353 -1.6353 -0.4231 -0.4231 2.4087 2.4087 4.0917 4.0917 4.2364 4.2364 8.7823 8.7823 9.1080 9.1080 12.3600 12.3600 12.4904 12.4904 k = 0.5000 0.0660 0.5191 ( 7870 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5248 -2.5248 -2.3331 -2.3331 -1.8985 -1.8985 -1.6471 -1.6471 -1.6356 -1.6356 -0.4501 -0.4501 2.3602 2.3602 4.1498 4.1498 4.3243 4.3243 8.7752 8.7752 9.0876 9.0876 12.3746 12.3746 12.5456 12.5456 k = 0.5000 0.0742 0.5074 ( 7870 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5190 -2.5190 -2.3335 -2.3335 -1.8970 -1.8970 -1.6484 -1.6484 -1.6359 -1.6359 -0.4798 -0.4798 2.3108 2.3108 4.2148 4.2148 4.4180 4.4180 8.7673 8.7673 9.0655 9.0655 12.3878 12.3878 12.6071 12.6071 k = 0.5000 0.0825 0.4957 ( 7866 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5127 -2.5127 -2.3339 -2.3339 -1.8952 -1.8952 -1.6499 -1.6499 -1.6362 -1.6362 -0.5119 -0.5119 2.2611 2.2611 4.2862 4.2862 4.5169 4.5169 8.7588 8.7588 9.0420 9.0420 12.3979 12.3979 12.6738 12.6738 k = 0.5000 0.0907 0.4841 ( 7856 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.5059 -2.5059 -2.3343 -2.3343 -1.8932 -1.8932 -1.6514 -1.6514 -1.6365 -1.6365 -0.5462 -0.5462 2.2117 2.2117 4.3639 4.3639 4.6203 4.6203 8.7496 8.7496 9.0175 9.0175 12.4031 12.4031 12.7414 12.7414 k = 0.5000 0.0990 0.4724 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4986 -2.4986 -2.3347 -2.3347 -1.8907 -1.8907 -1.6530 -1.6530 -1.6368 -1.6368 -0.5823 -0.5823 2.1632 2.1632 4.4475 4.4475 4.7274 4.7274 8.7399 8.7399 8.9923 8.9923 12.4009 12.4009 12.6938 12.6938 k = 0.5000 0.1072 0.4607 ( 7850 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4909 -2.4909 -2.3352 -2.3352 -1.8879 -1.8879 -1.6547 -1.6547 -1.6371 -1.6371 -0.6201 -0.6201 2.1158 2.1158 4.5368 4.5368 4.8379 4.8379 8.7297 8.7297 8.9665 8.9665 12.3871 12.3871 12.4827 12.4827 k = 0.5000 0.1155 0.4491 ( 7858 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4828 -2.4828 -2.3356 -2.3356 -1.8846 -1.8846 -1.6564 -1.6564 -1.6374 -1.6374 -0.6592 -0.6592 2.0698 2.0698 4.6313 4.6313 4.9512 4.9512 8.7190 8.7190 8.9406 8.9406 12.2547 12.2547 12.3701 12.3701 k = 0.5000 0.1237 0.4374 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4744 -2.4744 -2.3361 -2.3361 -1.8807 -1.8807 -1.6581 -1.6581 -1.6377 -1.6377 -0.6994 -0.6994 2.0254 2.0254 4.7310 4.7310 5.0671 5.0671 8.7078 8.7078 8.9147 8.9147 12.0346 12.0346 12.3305 12.3305 k = 0.5000 0.1320 0.4257 ( 7850 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4659 -2.4659 -2.3365 -2.3365 -1.8763 -1.8763 -1.6598 -1.6598 -1.6381 -1.6381 -0.7404 -0.7404 1.9828 1.9828 4.8354 4.8354 5.1850 5.1850 8.6963 8.6963 8.8892 8.8892 11.8139 11.8139 12.2768 12.2768 k = 0.5000 0.1402 0.4141 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4572 -2.4572 -2.3369 -2.3369 -1.8713 -1.8713 -1.6615 -1.6615 -1.6384 -1.6384 -0.7821 -0.7821 1.9421 1.9421 4.9443 4.9443 5.3046 5.3046 8.6843 8.6843 8.8642 8.8642 11.5944 11.5944 12.2076 12.2076 k = 0.5000 0.1485 0.4024 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4485 -2.4485 -2.3372 -2.3372 -1.8655 -1.8655 -1.6631 -1.6631 -1.6387 -1.6387 -0.8243 -0.8243 1.9033 1.9033 5.0574 5.0574 5.4256 5.4256 8.6720 8.6720 8.8400 8.8400 11.3766 11.3766 12.1238 12.1238 k = 0.5000 0.1567 0.3908 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4398 -2.4398 -2.3375 -2.3375 -1.8590 -1.8590 -1.6647 -1.6647 -1.6389 -1.6389 -0.8666 -0.8666 1.8667 1.8667 5.1745 5.1745 5.5474 5.5474 8.6593 8.6593 8.8168 8.8168 11.1610 11.1610 12.0272 12.0272 k = 0.5000 0.1650 0.3791 ( 7856 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4313 -2.4313 -2.3377 -2.3377 -1.8517 -1.8517 -1.6661 -1.6661 -1.6392 -1.6392 -0.9090 -0.9090 1.8322 1.8322 5.2952 5.2952 5.6697 5.6697 8.6461 8.6461 8.7947 8.7947 10.9477 10.9477 11.9202 11.9202 k = 0.5000 0.1732 0.3674 ( 7842 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4231 -2.4231 -2.3377 -2.3377 -1.8435 -1.8435 -1.6674 -1.6674 -1.6394 -1.6394 -0.9512 -0.9512 1.7998 1.7998 5.4193 5.4193 5.7919 5.7919 8.6325 8.6325 8.7741 8.7741 10.7374 10.7374 11.8055 11.8055 k = 0.5000 0.1815 0.3558 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4153 -2.4153 -2.3376 -2.3376 -1.8345 -1.8345 -1.6685 -1.6685 -1.6396 -1.6396 -0.9931 -0.9931 1.7696 1.7696 5.5463 5.5463 5.9135 5.9135 8.6184 8.6184 8.7549 8.7549 10.5301 10.5301 11.6854 11.6854 k = 0.5000 0.1897 0.3441 ( 7844 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4079 -2.4079 -2.3373 -2.3373 -1.8246 -1.8246 -1.6694 -1.6694 -1.6398 -1.6398 -1.0345 -1.0345 1.7417 1.7417 5.6760 5.6760 6.0339 6.0339 8.6039 8.6039 8.7373 8.7373 10.3265 10.3265 11.5625 11.5625 k = 0.5000 0.1979 0.3324 ( 7842 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.4012 -2.4012 -2.3368 -2.3368 -1.8138 -1.8138 -1.6700 -1.6700 -1.6398 -1.6398 -1.0753 -1.0753 1.7160 1.7160 5.8077 5.8077 6.1523 6.1523 8.5889 8.5889 8.7212 8.7212 10.1269 10.1269 11.4388 11.4388 k = 0.5000 0.2062 0.3208 ( 7844 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3951 -2.3951 -2.3361 -2.3361 -1.8024 -1.8024 -1.6702 -1.6702 -1.6398 -1.6398 -1.1151 -1.1151 1.6925 1.6925 5.9411 5.9411 6.2680 6.2680 8.5735 8.5735 8.7068 8.7068 9.9321 9.9321 11.3164 11.3164 k = 0.5000 0.2144 0.3091 ( 7850 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3898 -2.3898 -2.3351 -2.3351 -1.7904 -1.7904 -1.6699 -1.6699 -1.6397 -1.6397 -1.1538 -1.1538 1.6713 1.6713 6.0752 6.0752 6.3799 6.3799 8.5577 8.5577 8.6939 8.6939 9.7427 9.7427 11.1972 11.1972 k = 0.5000 0.2227 0.2974 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3853 -2.3853 -2.3338 -2.3338 -1.7780 -1.7780 -1.6691 -1.6691 -1.6394 -1.6394 -1.1912 -1.1912 1.6523 1.6523 6.2093 6.2093 6.4870 6.4870 8.5416 8.5416 8.6823 8.6823 9.5599 9.5599 11.0831 11.0831 k = 0.5000 0.2309 0.2858 ( 7844 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3815 -2.3815 -2.3324 -2.3324 -1.7658 -1.7658 -1.6675 -1.6675 -1.6389 -1.6389 -1.2270 -1.2270 1.6356 1.6356 6.3418 6.3418 6.5881 6.5881 8.5252 8.5252 8.6720 8.6720 9.3852 9.3852 10.9761 10.9761 k = 0.5000 0.2392 0.2741 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3786 -2.3786 -2.3308 -2.3308 -1.7543 -1.7543 -1.6651 -1.6651 -1.6378 -1.6378 -1.2609 -1.2609 1.6211 1.6211 6.4711 6.4711 6.6818 6.6818 8.5082 8.5082 8.6628 8.6628 9.2208 9.2208 10.8780 10.8780 k = 0.5000 0.2474 0.2624 ( 7844 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3763 -2.3763 -2.3293 -2.3293 -1.7440 -1.7440 -1.6619 -1.6619 -1.6360 -1.6360 -1.2922 -1.2922 1.6089 1.6089 6.5942 6.5942 6.7668 6.7668 8.4904 8.4904 8.6543 8.6543 9.0701 9.0701 10.7907 10.7907 k = 0.5000 0.2557 0.2508 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3745 -2.3745 -2.3278 -2.3278 -1.7355 -1.7355 -1.6583 -1.6583 -1.6330 -1.6330 -1.3205 -1.3205 1.5988 1.5988 6.7069 6.7069 6.8420 6.8420 8.4710 8.4710 8.6460 8.6460 8.9379 8.9379 10.7161 10.7161 k = 0.5000 0.2639 0.2391 ( 7850 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3733 -2.3733 -2.3266 -2.3266 -1.7291 -1.7291 -1.6552 -1.6552 -1.6286 -1.6286 -1.3448 -1.3448 1.5911 1.5911 6.8028 6.8028 6.9071 6.9071 8.4495 8.4495 8.6370 8.6370 8.8313 8.8313 10.6558 10.6558 k = 0.5000 0.2722 0.2275 ( 7840 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3725 -2.3725 -2.3256 -2.3256 -1.7248 -1.7248 -1.6531 -1.6531 -1.6234 -1.6234 -1.3637 -1.3637 1.5855 1.5855 6.8739 6.8739 6.9615 6.9615 8.4265 8.4265 8.6261 8.6261 8.7578 8.7578 10.6116 10.6116 k = 0.5000 0.2804 0.2158 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3720 -2.3720 -2.3250 -2.3250 -1.7224 -1.7224 -1.6520 -1.6520 -1.6191 -1.6191 -1.3760 -1.3760 1.5822 1.5822 6.9154 6.9154 7.0009 7.0009 8.4067 8.4067 8.6150 8.6150 8.7192 8.7192 10.5845 10.5845 k = 0.5000 0.2887 0.2041 ( 7852 PWs) bands (ev): -39.2339 -39.2339 -39.2338 -39.2338 -2.3718 -2.3718 -2.3248 -2.3248 -1.7216 -1.7216 -1.6517 -1.6517 -1.6175 -1.6175 -1.3803 -1.3803 1.5811 1.5811 6.9287 6.9287 7.0156 7.0156 8.3986 8.3986 8.6099 8.6099 8.7082 8.7082 10.5753 10.5753 k = 0.5000 0.2887 0.2041 ( 7852 PWs) bands (ev): -39.2339 -39.2339 -39.2338 -39.2338 -2.3718 -2.3718 -2.3248 -2.3248 -1.7216 -1.7216 -1.6517 -1.6517 -1.6175 -1.6175 -1.3803 -1.3803 1.5811 1.5811 6.9287 6.9287 7.0156 7.0156 8.3986 8.3986 8.6099 8.6099 8.7082 8.7082 10.5753 10.5753 k = 0.4958 0.2863 0.2177 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3720 -2.3720 -2.3250 -2.3250 -1.7224 -1.7224 -1.6520 -1.6520 -1.6192 -1.6192 -1.3759 -1.3759 1.5822 1.5822 6.9151 6.9151 7.0006 7.0006 8.4068 8.4068 8.6151 8.6151 8.7194 8.7194 10.5847 10.5847 k = 0.4917 0.2839 0.2313 ( 7839 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3725 -2.3725 -2.3257 -2.3257 -1.7249 -1.7249 -1.6532 -1.6532 -1.6235 -1.6235 -1.3634 -1.3634 1.5856 1.5856 6.8725 6.8725 6.9608 6.9608 8.4257 8.4257 8.6291 8.6291 8.7574 8.7574 10.6123 10.6123 k = 0.4875 0.2815 0.2449 ( 7843 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3733 -2.3733 -2.3266 -2.3266 -1.7293 -1.7293 -1.6553 -1.6553 -1.6287 -1.6287 -1.3441 -1.3441 1.5913 1.5913 6.7985 6.7985 6.9073 6.9073 8.4393 8.4393 8.6574 8.6574 8.8245 8.8245 10.6575 10.6575 k = 0.4833 0.2791 0.2586 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3746 -2.3746 -2.3279 -2.3279 -1.7358 -1.7358 -1.6585 -1.6585 -1.6332 -1.6332 -1.3194 -1.3194 1.5992 1.5992 6.6971 6.6971 6.8461 6.8461 8.4331 8.4331 8.7105 8.7105 8.9157 8.9157 10.7191 10.7191 k = 0.4792 0.2766 0.2722 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3764 -2.3764 -2.3294 -2.3294 -1.7445 -1.7445 -1.6621 -1.6621 -1.6361 -1.6361 -1.2907 -1.2907 1.6094 1.6094 6.5766 6.5766 6.7786 6.7786 8.4064 8.4064 8.7878 8.7878 9.0240 9.0240 10.7956 10.7956 k = 0.4750 0.2742 0.2858 ( 7856 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3787 -2.3787 -2.3309 -2.3309 -1.7550 -1.7550 -1.6653 -1.6653 -1.6378 -1.6378 -1.2588 -1.2588 1.6219 1.6219 6.4435 6.4435 6.7058 6.7058 8.3656 8.3656 8.8826 8.8826 9.1435 9.1435 10.8855 10.8855 k = 0.4708 0.2718 0.2994 ( 7852 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3818 -2.3818 -2.3325 -2.3325 -1.7667 -1.7667 -1.6678 -1.6678 -1.6388 -1.6388 -1.2245 -1.2245 1.6367 1.6367 6.3022 6.3022 6.6289 6.6289 8.3154 8.3154 8.9898 8.9898 9.2701 9.2701 10.9872 10.9872 k = 0.4667 0.2694 0.3130 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3856 -2.3856 -2.3339 -2.3339 -1.7790 -1.7790 -1.6694 -1.6694 -1.6393 -1.6393 -1.1882 -1.1882 1.6538 1.6538 6.1558 6.1558 6.5492 6.5492 8.2587 8.2587 9.1062 9.1062 9.4007 9.4007 11.0991 11.0991 k = 0.4625 0.2670 0.3266 ( 7848 PWs) bands (ev): -39.2338 -39.2338 -39.2338 -39.2338 -2.3903 -2.3903 -2.3351 -2.3351 -1.7915 -1.7915 -1.6703 -1.6703 -1.6394 -1.6394 -1.1503 -1.1503 1.6732 1.6732 6.0063 6.0063 6.4680 6.4680 8.1972 8.1972 9.2299 9.2299 9.5334 9.5334 11.2195 11.2195 k = 0.4583 0.2646 0.3402 ( 7846 PWs) bands (ev): -39.2338 -39.2338 -39.2337 -39.2337 -2.3958 -2.3958 -2.3361 -2.3361 -1.8036 -1.8036 -1.6706 -1.6706 -1.6394 -1.6394 -1.1111 -1.1111 1.6948 1.6948 5.8554 5.8554 6.3861 6.3861 8.1323 8.1323 9.3596 9.3596 9.6667 9.6667 11.3466 11.3466 k = 0.4542 0.2622 0.3538 ( 7845 PWs) bands (ev): -39.2338 -39.2338 -39.2337 -39.2337 -2.4021 -2.4021 -2.3368 -2.3368 -1.8150 -1.8150 -1.6706 -1.6706 -1.6391 -1.6391 -1.0707 -1.0707 1.7188 1.7188 5.7041 5.7041 6.3041 6.3041 8.0648 8.0648 9.4943 9.4943 9.7996 9.7996 11.4785 11.4785 k = 0.4500 0.2598 0.3674 ( 7854 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4090 -2.4090 -2.3373 -2.3373 -1.8258 -1.8258 -1.6702 -1.6702 -1.6387 -1.6387 -1.0296 -1.0296 1.7450 1.7450 5.5534 5.5534 6.2228 6.2228 7.9953 7.9953 9.6333 9.6333 9.9317 9.9317 11.6130 11.6130 k = 0.4458 0.2574 0.3810 ( 7855 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4167 -2.4167 -2.3375 -2.3375 -1.8356 -1.8356 -1.6696 -1.6696 -1.6382 -1.6382 -0.9877 -0.9877 1.7734 1.7734 5.4042 5.4042 6.1424 6.1424 7.9244 7.9244 9.7759 9.7759 10.0626 10.0626 11.7474 11.7474 k = 0.4417 0.2550 0.3946 ( 7853 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4248 -2.4248 -2.3375 -2.3375 -1.8446 -1.8446 -1.6688 -1.6688 -1.6375 -1.6375 -0.9454 -0.9454 1.8041 1.8041 5.2569 5.2569 6.0635 6.0635 7.8524 7.8524 9.9214 9.9214 10.1923 10.1923 11.8784 11.8784 k = 0.4375 0.2526 0.4082 ( 7861 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4333 -2.4333 -2.3374 -2.3374 -1.8527 -1.8527 -1.6680 -1.6680 -1.6367 -1.6367 -0.9028 -0.9028 1.8371 1.8371 5.1122 5.1122 5.9862 5.9862 7.7797 7.7797 10.0693 10.0693 10.3206 10.3206 12.0020 12.0020 k = 0.4333 0.2502 0.4219 ( 7863 PWs) bands (ev): -39.2339 -39.2339 -39.2337 -39.2337 -2.4422 -2.4422 -2.3371 -2.3371 -1.8599 -1.8599 -1.6670 -1.6670 -1.6358 -1.6358 -0.8602 -0.8602 1.8721 1.8721 4.9706 4.9706 5.9108 5.9108 7.7065 7.7065 10.2189 10.2189 10.4477 10.4477 12.1130 12.1130 k = 0.4292 0.2478 0.4355 ( 7857 PWs) bands (ev): -39.2339 -39.2339 -39.2336 -39.2336 -2.4512 -2.4512 -2.3368 -2.3368 -1.8663 -1.8663 -1.6661 -1.6661 -1.6347 -1.6347 -0.8176 -0.8176 1.9093 1.9093 4.8327 4.8327 5.8376 5.8376 7.6330 7.6330 10.3693 10.3693 10.5741 10.5741 12.2051 12.2051 k = 0.4250 0.2454 0.4491 ( 7859 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.4604 -2.4604 -2.3364 -2.3364 -1.8719 -1.8719 -1.6652 -1.6652 -1.6334 -1.6334 -0.7754 -0.7754 1.9484 1.9484 4.6989 4.6989 5.7666 5.7666 7.5594 7.5594 10.5193 10.5193 10.7002 10.7002 12.2720 12.2720 k = 0.4208 0.2430 0.4627 ( 7865 PWs) bands (ev): -39.2340 -39.2340 -39.2336 -39.2336 -2.4696 -2.4696 -2.3359 -2.3359 -1.8769 -1.8769 -1.6643 -1.6643 -1.6321 -1.6321 -0.7338 -0.7338 1.9895 1.9895 4.5697 4.5697 5.6980 5.6980 7.4858 7.4858 10.6669 10.6669 10.8273 10.8273 12.3094 12.3094 k = 0.4167 0.2406 0.4763 ( 7860 PWs) bands (ev): -39.2340 -39.2340 -39.2335 -39.2335 -2.4787 -2.4787 -2.3353 -2.3353 -1.8812 -1.8812 -1.6635 -1.6635 -1.6306 -1.6306 -0.6930 -0.6930 2.0323 2.0323 4.4458 4.4458 5.6319 5.6319 7.4123 7.4123 10.8093 10.8093 10.9573 10.9573 12.3171 12.3171 k = 0.4125 0.2382 0.4899 ( 7864 PWs) bands (ev): -39.2341 -39.2341 -39.2335 -39.2335 -2.4877 -2.4877 -2.3348 -2.3348 -1.8849 -1.8849 -1.6627 -1.6627 -1.6290 -1.6290 -0.6533 -0.6533 2.0768 2.0768 4.3276 4.3276 5.5685 5.5685 7.3391 7.3391 10.9432 10.9432 11.0921 11.0921 12.3000 12.3000 k = 0.4083 0.2358 0.5035 ( 7863 PWs) bands (ev): -39.2341 -39.2341 -39.2334 -39.2334 -2.4964 -2.4964 -2.3343 -2.3343 -1.8882 -1.8882 -1.6620 -1.6620 -1.6272 -1.6272 -0.6149 -0.6149 2.1225 2.1225 4.2159 4.2159 5.5077 5.5077 7.2663 7.2663 11.0663 11.0663 11.2324 11.2324 12.2653 12.2653 k = 0.4042 0.2333 0.5171 ( 7864 PWs) bands (ev): -39.2342 -39.2342 -39.2334 -39.2334 -2.5049 -2.5049 -2.3337 -2.3337 -1.8910 -1.8910 -1.6613 -1.6613 -1.6255 -1.6255 -0.5783 -0.5783 2.1694 2.1694 4.1112 4.1112 5.4498 5.4498 7.1939 7.1939 11.1780 11.1780 11.3762 11.3762 12.2205 12.2205 k = 0.4000 0.2309 0.5307 ( 7875 PWs) bands (ev): -39.2342 -39.2342 -39.2333 -39.2333 -2.5131 -2.5131 -2.3332 -2.3332 -1.8934 -1.8934 -1.6607 -1.6607 -1.6236 -1.6236 -0.5437 -0.5437 2.2169 2.2169 4.0145 4.0145 5.3948 5.3948 7.1221 7.1221 11.2782 11.2782 11.5204 11.5204 12.1722 12.1722 k = 0.3958 0.2285 0.5443 ( 7873 PWs) bands (ev): -39.2343 -39.2343 -39.2333 -39.2333 -2.5209 -2.5209 -2.3326 -2.3326 -1.8955 -1.8955 -1.6602 -1.6602 -1.6217 -1.6217 -0.5115 -0.5115 2.2647 2.2647 3.9265 3.9265 5.3427 5.3427 7.0510 7.0510 11.3651 11.3651 11.6614 11.6614 12.1270 12.1270 k = 0.3917 0.2261 0.5579 ( 7873 PWs) bands (ev): -39.2343 -39.2343 -39.2332 -39.2332 -2.5282 -2.5282 -2.3321 -2.3321 -1.8974 -1.8974 -1.6598 -1.6598 -1.6198 -1.6198 -0.4820 -0.4820 2.3123 2.3123 3.8483 3.8483 5.2936 5.2936 6.9806 6.9806 11.4353 11.4353 11.7947 11.7947 12.0928 12.0928 k = 0.3875 0.2237 0.5715 ( 7876 PWs) bands (ev): -39.2344 -39.2344 -39.2332 -39.2332 -2.5352 -2.5352 -2.3317 -2.3317 -1.8991 -1.8991 -1.6594 -1.6594 -1.6180 -1.6180 -0.4558 -0.4558 2.3590 2.3590 3.7808 3.7808 5.2475 5.2475 6.9110 6.9110 11.4834 11.4834 11.9122 11.9122 12.0817 12.0817 k = 0.3833 0.2213 0.5852 ( 7872 PWs) bands (ev): -39.2344 -39.2344 -39.2331 -39.2331 -2.5416 -2.5416 -2.3313 -2.3313 -1.9005 -1.9005 -1.6591 -1.6591 -1.6161 -1.6161 -0.4330 -0.4330 2.4043 2.4043 3.7251 3.7251 5.2045 5.2045 6.8424 6.8424 11.5043 11.5043 11.9950 11.9950 12.1153 12.1153 k = 0.3792 0.2189 0.5988 ( 7868 PWs) bands (ev): -39.2345 -39.2345 -39.2330 -39.2330 -2.5476 -2.5476 -2.3309 -2.3309 -1.9019 -1.9019 -1.6588 -1.6588 -1.6143 -1.6143 -0.4143 -0.4143 2.4474 2.4474 3.6825 3.6825 5.1647 5.1647 6.7749 6.7749 11.4982 11.4982 12.0424 12.0424 12.1917 12.1917 k = 0.3750 0.2165 0.6124 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.6250-0.0722 0.4082 ( 7868 PWs) bands (ev): -39.2346 -39.2346 -39.2330 -39.2330 -2.5530 -2.5530 -2.3306 -2.3306 -1.9032 -1.9032 -1.6586 -1.6586 -1.6126 -1.6126 -0.3998 -0.3998 2.4877 2.4877 3.6537 3.6537 5.1280 5.1280 6.7085 6.7085 11.4709 11.4709 12.0849 12.0849 12.2724 12.2724 k = 0.6181-0.0842 0.4082 ( 7856 PWs) bands (ev): -39.2347 -39.2347 -39.2328 -39.2328 -2.5616 -2.5616 -2.3301 -2.3301 -1.9052 -1.9052 -1.6583 -1.6583 -1.6098 -1.6098 -0.3808 -0.3808 2.5558 2.5558 3.6187 3.6187 5.0710 5.0710 6.5975 6.5975 11.3988 11.3988 12.1722 12.1722 12.4023 12.4023 k = 0.6111-0.0962 0.4082 ( 7860 PWs) bands (ev): -39.2348 -39.2348 -39.2327 -39.2327 -2.5700 -2.5700 -2.3296 -2.3296 -1.9071 -1.9071 -1.6581 -1.6581 -1.6071 -1.6071 -0.3643 -0.3643 2.6301 2.6301 3.5856 3.5856 5.0168 5.0168 6.4841 6.4841 11.3122 11.3122 12.2793 12.2793 12.5350 12.5350 k = 0.6042-0.1083 0.4082 ( 7876 PWs) bands (ev): -39.2349 -39.2349 -39.2326 -39.2326 -2.5783 -2.5783 -2.3292 -2.3292 -1.9088 -1.9088 -1.6578 -1.6578 -1.6044 -1.6044 -0.3501 -0.3501 2.7105 2.7105 3.5546 3.5546 4.9656 4.9656 6.3681 6.3681 11.2220 11.2220 12.3968 12.3968 12.6682 12.6682 k = 0.5972-0.1203 0.4082 ( 7892 PWs) bands (ev): -39.2350 -39.2350 -39.2325 -39.2325 -2.5863 -2.5863 -2.3288 -2.3288 -1.9105 -1.9105 -1.6576 -1.6576 -1.6018 -1.6018 -0.3378 -0.3378 2.7964 2.7964 3.5255 3.5255 4.9174 4.9174 6.2498 6.2498 11.1335 11.1335 12.5198 12.5198 12.8008 12.8008 k = 0.5903-0.1323 0.4082 ( 7882 PWs) bands (ev): -39.2351 -39.2351 -39.2324 -39.2324 -2.5941 -2.5941 -2.3284 -2.3284 -1.9120 -1.9120 -1.6574 -1.6574 -1.5994 -1.5994 -0.3274 -0.3274 2.8876 2.8876 3.4983 3.4983 4.8722 4.8722 6.1292 6.1292 11.0490 11.0490 12.6455 12.6455 12.9320 12.9320 k = 0.5833-0.1443 0.4082 ( 7894 PWs) bands (ev): -39.2352 -39.2352 -39.2323 -39.2323 -2.6015 -2.6015 -2.3281 -2.3281 -1.9134 -1.9134 -1.6571 -1.6571 -1.5970 -1.5970 -0.3187 -0.3187 2.9836 2.9836 3.4732 3.4732 4.8301 4.8301 6.0065 6.0065 10.9697 10.9697 12.7722 12.7722 13.0614 13.0614 k = 0.5764-0.1564 0.4082 ( 7890 PWs) bands (ev): -39.2353 -39.2353 -39.2322 -39.2322 -2.6085 -2.6085 -2.3278 -2.3278 -1.9147 -1.9147 -1.6569 -1.6569 -1.5948 -1.5948 -0.3114 -0.3114 3.0841 3.0841 3.4501 3.4501 4.7912 4.7912 5.8820 5.8820 10.8964 10.8964 12.8983 12.8983 13.1880 13.1880 k = 0.5694-0.1684 0.4082 ( 7898 PWs) bands (ev): -39.2354 -39.2354 -39.2322 -39.2322 -2.6151 -2.6151 -2.3276 -2.3276 -1.9158 -1.9158 -1.6567 -1.6567 -1.5927 -1.5927 -0.3053 -0.3053 3.1886 3.1886 3.4289 3.4289 4.7554 4.7554 5.7558 5.7558 10.8292 10.8292 13.0226 13.0226 13.3112 13.3112 k = 0.5625-0.1804 0.4082 ( 7894 PWs) bands (ev): -39.2354 -39.2354 -39.2321 -39.2321 -2.6212 -2.6212 -2.3273 -2.3273 -1.9168 -1.9168 -1.6566 -1.6566 -1.5907 -1.5907 -0.3002 -0.3002 3.2969 3.2969 3.4098 3.4098 4.7229 4.7229 5.6282 5.6282 10.7685 10.7685 13.1436 13.1436 13.4301 13.4301 k = 0.5556-0.1925 0.4082 ( 7902 PWs) bands (ev): -39.2355 -39.2355 -39.2320 -39.2320 -2.6268 -2.6268 -2.3271 -2.3271 -1.9177 -1.9177 -1.6564 -1.6564 -1.5889 -1.5889 -0.2961 -0.2961 3.3925 3.3925 3.4085 3.4085 4.6936 4.6936 5.4997 5.4997 10.7143 10.7143 13.2597 13.2597 13.5438 13.5438 k = 0.5486-0.2045 0.4082 ( 7890 PWs) bands (ev): -39.2356 -39.2356 -39.2320 -39.2320 -2.6318 -2.6318 -2.3270 -2.3270 -1.9185 -1.9185 -1.6563 -1.6563 -1.5873 -1.5873 -0.2928 -0.2928 3.3775 3.3775 3.5229 3.5229 4.6674 4.6674 5.3705 5.3705 10.6666 10.6666 13.3692 13.3692 13.6512 13.6512 k = 0.5417-0.2165 0.4082 ( 7888 PWs) bands (ev): -39.2356 -39.2356 -39.2319 -39.2319 -2.6362 -2.6362 -2.3268 -2.3268 -1.9192 -1.9192 -1.6561 -1.6561 -1.5859 -1.5859 -0.2902 -0.2902 3.3643 3.3643 3.6397 3.6397 4.6444 4.6444 5.2413 5.2413 10.6254 10.6254 13.4700 13.4700 13.7509 13.7509 k = 0.5347-0.2285 0.4082 ( 7884 PWs) bands (ev): -39.2356 -39.2356 -39.2319 -39.2319 -2.6400 -2.6400 -2.3267 -2.3267 -1.9198 -1.9198 -1.6560 -1.6560 -1.5847 -1.5847 -0.2881 -0.2881 3.3532 3.3532 3.7582 3.7582 4.6244 4.6244 5.1129 5.1129 10.5907 10.5907 13.5600 13.5600 13.8414 13.8414 k = 0.5278-0.2406 0.4082 ( 7882 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6432 -2.6432 -2.3266 -2.3266 -1.9202 -1.9202 -1.6559 -1.6559 -1.5837 -1.5837 -0.2865 -0.2865 3.3441 3.3441 3.8775 3.8775 4.6070 4.6070 4.9865 4.9865 10.5623 10.5623 13.6372 13.6372 13.9207 13.9207 k = 0.5208-0.2526 0.4082 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6457 -2.6457 -2.3265 -2.3265 -1.9206 -1.9206 -1.6558 -1.6558 -1.5829 -1.5829 -0.2854 -0.2854 3.3371 3.3371 3.9959 3.9959 4.5909 4.5909 4.8650 4.8650 10.5403 10.5403 13.6996 13.6996 13.9863 13.9863 k = 0.5139-0.2646 0.4082 ( 7876 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6474 -2.6474 -2.3265 -2.3265 -1.9208 -1.9208 -1.6558 -1.6558 -1.5824 -1.5824 -0.2846 -0.2846 3.3320 3.3320 4.1099 4.1099 4.5725 4.5725 4.7558 4.7558 10.5246 10.5246 13.7454 13.7454 14.0357 14.0357 k = 0.5069-0.2766 0.4082 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6485 -2.6485 -2.3265 -2.3265 -1.9210 -1.9210 -1.6557 -1.6557 -1.5820 -1.5820 -0.2841 -0.2841 3.3290 3.3290 4.2084 4.2084 4.5428 4.5428 4.6787 4.6787 10.5153 10.5153 13.7735 13.7735 14.0666 14.0666 k = 0.5000-0.2887 0.4082 ( 7880 PWs) bands (ev): -39.2357 -39.2357 -39.2318 -39.2318 -2.6489 -2.6489 -2.3264 -2.3264 -1.9210 -1.9210 -1.6557 -1.6557 -1.5819 -1.5819 -0.2840 -0.2840 3.3280 3.3280 4.2552 4.2552 4.5181 4.5181 4.6540 4.6540 10.5121 10.5121 13.7829 13.7829 14.0771 14.0771 Writing output data file Li2CdGe.save init_run : 0.46s CPU 0.76s WALL ( 1 calls) electrons : 120.00s CPU 122.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.16s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 120.00s CPU 122.37s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 328 calls) cegterg : 105.69s CPU 106.73s WALL ( 342 calls) Called by sum_band: Called by *egterg: h_psi : 82.81s CPU 84.10s WALL ( 6139 calls) s_psi : 1.74s CPU 1.75s WALL ( 6139 calls) g_psi : 0.24s CPU 0.24s WALL ( 5469 calls) cdiaghg : 21.83s CPU 22.10s WALL ( 5797 calls) cegterg:over : 3.77s CPU 3.70s WALL ( 5469 calls) cegterg:upda : 4.16s CPU 4.04s WALL ( 5469 calls) cegterg:last : 1.66s CPU 1.73s WALL ( 1035 calls) cdiaghg:chol : 1.38s CPU 1.33s WALL ( 5797 calls) cdiaghg:inve : 0.58s CPU 0.60s WALL ( 5797 calls) cdiaghg:para : 1.29s CPU 1.28s WALL ( 11594 calls) Called by h_psi: h_psi:vloc : 78.26s CPU 79.38s WALL ( 6139 calls) h_psi:vnl : 4.30s CPU 4.51s WALL ( 6139 calls) add_vuspsi : 2.04s CPU 2.11s WALL ( 6139 calls) General routines calbec : 2.25s CPU 2.38s WALL ( 6139 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 73.38s CPU 74.53s WALL ( 436860 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.21s WALL ( 656 calls) Parallel routines fft_scatter : 23.45s CPU 23.68s WALL ( 436883 calls) PWSCF : 2m14.67s CPU 2m47.27s WALL This run was terminated on: 16:48:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=