Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:26 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: ./YN.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 25 14 4 521 210 36 Max 26 15 5 527 220 41 Sum 931 511 163 18907 7727 1363 bravais-lattice index = 14 lattice parameter (alat) = 6.5168 a.u. unit-cell volume = 195.7018 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.516833 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 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= 428 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 2) = ( 0.0076923 -0.0044412 0.0062807), wk = 0.0023364 k( 3) = ( 0.0153846 -0.0088823 0.0125615), wk = 0.0023364 k( 4) = ( 0.0230769 -0.0133235 0.0188422), wk = 0.0023364 k( 5) = ( 0.0307692 -0.0177646 0.0251230), wk = 0.0023364 k( 6) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0023364 k( 7) = ( 0.0461539 -0.0266469 0.0376845), wk = 0.0023364 k( 8) = ( 0.0538462 -0.0310881 0.0439652), wk = 0.0023364 k( 9) = ( 0.0615385 -0.0355292 0.0502459), wk = 0.0023364 k( 10) = ( 0.0692308 -0.0399704 0.0565267), wk = 0.0023364 k( 11) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0023364 k( 12) = ( 0.0846154 -0.0488527 0.0690882), wk = 0.0023364 k( 13) = ( 0.0923077 -0.0532939 0.0753689), wk = 0.0023364 k( 14) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0023364 k( 15) = ( 0.1076923 -0.0621762 0.0879304), wk = 0.0023364 k( 16) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0023364 k( 17) = ( 0.1230769 -0.0710585 0.1004919), wk = 0.0023364 k( 18) = ( 0.1307692 -0.0754997 0.1067726), wk = 0.0023364 k( 19) = ( 0.1384615 -0.0799408 0.1130534), wk = 0.0023364 k( 20) = ( 0.1461539 -0.0843820 0.1193341), wk = 0.0023364 k( 21) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0023364 k( 22) = ( 0.1615385 -0.0932643 0.1318956), wk = 0.0023364 k( 23) = ( 0.1692308 -0.0977054 0.1381763), wk = 0.0023364 k( 24) = ( 0.1769231 -0.1021466 0.1444571), wk = 0.0023364 k( 25) = ( 0.1846154 -0.1065877 0.1507378), wk = 0.0023364 k( 26) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0023364 k( 27) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0023364 k( 28) = ( 0.2076923 -0.1199112 0.1695801), wk = 0.0023364 k( 29) = ( 0.2153846 -0.1243524 0.1758608), wk = 0.0023364 k( 30) = ( 0.2230769 -0.1287935 0.1821415), wk = 0.0023364 k( 31) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0023364 k( 32) = ( 0.2384615 -0.1376758 0.1947030), wk = 0.0023364 k( 33) = ( 0.2461539 -0.1421170 0.2009838), wk = 0.0023364 k( 34) = ( 0.2538461 -0.1465581 0.2072645), wk = 0.0023364 k( 35) = ( 0.2615385 -0.1509993 0.2135453), wk = 0.0023364 k( 36) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0023364 k( 37) = ( 0.2769231 -0.1598816 0.2261067), wk = 0.0023364 k( 38) = ( 0.2846154 -0.1643228 0.2323875), wk = 0.0023364 k( 39) = ( 0.2923077 -0.1687639 0.2386682), wk = 0.0023364 k( 40) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0023364 k( 41) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0023364 k( 42) = ( 0.3153846 -0.1820874 0.2575105), wk = 0.0023364 k( 43) = ( 0.3230769 -0.1865285 0.2637912), wk = 0.0023364 k( 44) = ( 0.3307692 -0.1909697 0.2700719), wk = 0.0023364 k( 45) = ( 0.3384615 -0.1954109 0.2763527), wk = 0.0023364 k( 46) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0023364 k( 47) = ( 0.3538462 -0.2042932 0.2889142), wk = 0.0023364 k( 48) = ( 0.3615385 -0.2087343 0.2951949), wk = 0.0023364 k( 49) = ( 0.3692308 -0.2131755 0.3014757), wk = 0.0023364 k( 50) = ( 0.3769231 -0.2176166 0.3077564), wk = 0.0023364 k( 51) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0023364 k( 52) = ( 0.3923077 -0.2264990 0.3203179), wk = 0.0023364 k( 53) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0023364 k( 54) = ( 0.4076923 -0.2353813 0.3328794), wk = 0.0023364 k( 55) = ( 0.4153846 -0.2398224 0.3391601), wk = 0.0023364 k( 56) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0023364 k( 57) = ( 0.4307692 -0.2487047 0.3517216), wk = 0.0023364 k( 58) = ( 0.4384615 -0.2531459 0.3580023), wk = 0.0023364 k( 59) = ( 0.4461539 -0.2575870 0.3642831), wk = 0.0023364 k( 60) = ( 0.4538462 -0.2620282 0.3705638), wk = 0.0023364 k( 61) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0023364 k( 62) = ( 0.4692308 -0.2709105 0.3831253), wk = 0.0023364 k( 63) = ( 0.4769231 -0.2753517 0.3894061), wk = 0.0023364 k( 64) = ( 0.4846154 -0.2797928 0.3956868), wk = 0.0023364 k( 65) = ( 0.4923077 -0.2842340 0.4019675), wk = 0.0023364 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023364 k( 67) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023364 k( 68) = ( 0.5000000 -0.2799274 0.4144339), wk = 0.0023364 k( 69) = ( 0.5000000 -0.2711797 0.4206195), wk = 0.0023364 k( 70) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0023364 k( 71) = ( 0.5000000 -0.2536842 0.4329906), wk = 0.0023364 k( 72) = ( 0.5000000 -0.2449365 0.4391762), wk = 0.0023364 k( 73) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0023364 k( 74) = ( 0.5000000 -0.2274410 0.4515473), wk = 0.0023364 k( 75) = ( 0.5000000 -0.2186933 0.4577329), wk = 0.0023364 k( 76) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0023364 k( 77) = ( 0.5000000 -0.2011978 0.4701041), wk = 0.0023364 k( 78) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0023364 k( 79) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0023364 k( 80) = ( 0.5000000 -0.1749546 0.4886608), wk = 0.0023364 k( 81) = ( 0.5000000 -0.1662069 0.4948464), wk = 0.0023364 k( 82) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0023364 k( 83) = ( 0.5000000 -0.1487114 0.5072176), wk = 0.0023364 k( 84) = ( 0.5000000 -0.1399637 0.5134032), wk = 0.0023364 k( 85) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0023364 k( 86) = ( 0.5000000 -0.1224682 0.5257743), wk = 0.0023364 k( 87) = ( 0.5000000 -0.1137205 0.5319599), wk = 0.0023364 k( 88) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0023364 k( 89) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0023364 k( 90) = ( 0.5000000 -0.0874773 0.5505166), wk = 0.0023364 k( 91) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0023364 k( 92) = ( 0.5000000 -0.0699819 0.5628878), wk = 0.0023364 k( 93) = ( 0.5000000 -0.0612341 0.5690734), wk = 0.0023364 k( 94) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0023364 k( 95) = ( 0.5000000 -0.0437387 0.5814445), wk = 0.0023364 k( 96) = ( 0.5000000 -0.0349909 0.5876301), wk = 0.0023364 k( 97) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0023364 k( 98) = ( 0.5000000 -0.0174955 0.6000013), wk = 0.0023364 k( 99) = ( 0.5000000 -0.0087477 0.6061869), wk = 0.0023364 k( 100) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023364 k( 101) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023364 k( 102) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023364 k( 103) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023364 k( 104) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023364 k( 105) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023364 k( 106) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023364 k( 107) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023364 k( 108) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023364 k( 109) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023364 k( 110) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023364 k( 111) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023364 k( 112) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023364 k( 113) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023364 k( 114) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023364 k( 115) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023364 k( 116) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023364 k( 117) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023364 k( 118) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023364 k( 119) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023364 k( 120) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023364 k( 121) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023364 k( 122) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023364 k( 123) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023364 k( 124) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023364 k( 125) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023364 k( 126) = ( 0.3695652 0.2133686 0.6034975), wk = 0.0023364 k( 127) = ( 0.3641304 0.2102308 0.5946225), wk = 0.0023364 k( 128) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0023364 k( 129) = ( 0.3532609 0.2039553 0.5768726), wk = 0.0023364 k( 130) = ( 0.3478261 0.2008175 0.5679976), wk = 0.0023364 k( 131) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0023364 k( 132) = ( 0.3369565 0.1945419 0.5502477), wk = 0.0023364 k( 133) = ( 0.3315217 0.1914042 0.5413727), wk = 0.0023364 k( 134) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0023364 k( 135) = ( 0.3206522 0.1851286 0.5236228), wk = 0.0023364 k( 136) = ( 0.3152174 0.1819908 0.5147478), wk = 0.0023364 k( 137) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0023364 k( 138) = ( 0.3043478 0.1757153 0.4969979), wk = 0.0023364 k( 139) = ( 0.2989130 0.1725775 0.4881230), wk = 0.0023364 k( 140) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0023364 k( 141) = ( 0.2880435 0.1663020 0.4703730), wk = 0.0023364 k( 142) = ( 0.2826087 0.1631642 0.4614981), wk = 0.0023364 k( 143) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0023364 k( 144) = ( 0.2717391 0.1568887 0.4437481), wk = 0.0023364 k( 145) = ( 0.2663044 0.1537509 0.4348732), wk = 0.0023364 k( 146) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0023364 k( 147) = ( 0.2554348 0.1474753 0.4171233), wk = 0.0023364 k( 148) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0023364 k( 149) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0023364 k( 150) = ( 0.2391304 0.1380620 0.3904984), wk = 0.0023364 k( 151) = ( 0.2336957 0.1349242 0.3816234), wk = 0.0023364 k( 152) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0023364 k( 153) = ( 0.2228261 0.1286487 0.3638735), wk = 0.0023364 k( 154) = ( 0.2173913 0.1255109 0.3549985), wk = 0.0023364 k( 155) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0023364 k( 156) = ( 0.2065217 0.1192354 0.3372486), wk = 0.0023364 k( 157) = ( 0.2010870 0.1160976 0.3283736), wk = 0.0023364 k( 158) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0023364 k( 159) = ( 0.1902174 0.1098221 0.3106237), wk = 0.0023364 k( 160) = ( 0.1847826 0.1066843 0.3017487), wk = 0.0023364 k( 161) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0023364 k( 162) = ( 0.1739130 0.1004087 0.2839988), wk = 0.0023364 k( 163) = ( 0.1684783 0.0972710 0.2751238), wk = 0.0023364 k( 164) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0023364 k( 165) = ( 0.1576087 0.0909954 0.2573739), wk = 0.0023364 k( 166) = ( 0.1521739 0.0878576 0.2484990), wk = 0.0023364 k( 167) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0023364 k( 168) = ( 0.1413043 0.0815821 0.2307490), wk = 0.0023364 k( 169) = ( 0.1358696 0.0784443 0.2218741), wk = 0.0023364 k( 170) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0023364 k( 171) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0023364 k( 172) = ( 0.1195652 0.0690310 0.1952492), wk = 0.0023364 k( 173) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0023364 k( 174) = ( 0.1086957 0.0627555 0.1774993), wk = 0.0023364 k( 175) = ( 0.1032609 0.0596177 0.1686243), wk = 0.0023364 k( 176) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0023364 k( 177) = ( 0.0923913 0.0533421 0.1508744), wk = 0.0023364 k( 178) = ( 0.0869565 0.0502044 0.1419994), wk = 0.0023364 k( 179) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0023364 k( 180) = ( 0.0760870 0.0439288 0.1242495), wk = 0.0023364 k( 181) = ( 0.0706522 0.0407910 0.1153745), wk = 0.0023364 k( 182) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0023364 k( 183) = ( 0.0597826 0.0345155 0.0976246), wk = 0.0023364 k( 184) = ( 0.0543478 0.0313777 0.0887496), wk = 0.0023364 k( 185) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0023364 k( 186) = ( 0.0434783 0.0251022 0.0709997), wk = 0.0023364 k( 187) = ( 0.0380435 0.0219644 0.0621247), wk = 0.0023364 k( 188) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0023364 k( 189) = ( 0.0271739 0.0156889 0.0443748), wk = 0.0023364 k( 190) = ( 0.0217391 0.0125511 0.0354999), wk = 0.0023364 k( 191) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0023364 k( 192) = ( 0.0108696 0.0062755 0.0177499), wk = 0.0023364 k( 193) = ( 0.0054348 0.0031378 0.0088750), wk = 0.0023364 k( 194) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 196) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023364 k( 197) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023364 k( 198) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023364 k( 199) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023364 k( 200) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023364 k( 201) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023364 k( 202) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023364 k( 203) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023364 k( 204) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023364 k( 205) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023364 k( 206) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023364 k( 207) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023364 k( 208) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023364 k( 209) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023364 k( 210) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023364 k( 211) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023364 k( 212) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023364 k( 213) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023364 k( 214) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023364 k( 215) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023364 k( 216) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023364 k( 217) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023364 k( 218) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023364 k( 219) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023364 k( 220) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023364 k( 221) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023364 k( 222) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023364 k( 223) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023364 k( 224) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023364 k( 225) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023364 k( 226) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023364 k( 227) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023364 k( 228) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023364 k( 229) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023364 k( 230) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023364 k( 231) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023364 k( 232) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023364 k( 233) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023364 k( 234) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023364 k( 235) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023364 k( 236) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023364 k( 237) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023364 k( 238) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023364 k( 239) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023364 k( 240) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023364 k( 241) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023364 k( 242) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023364 k( 243) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023364 k( 244) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023364 k( 245) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023364 k( 246) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023364 k( 247) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023364 k( 248) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023364 k( 249) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023364 k( 250) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023364 k( 251) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023364 k( 252) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023364 k( 253) = ( 0.5031250 0.2796540 0.2092272), wk = 0.0023364 k( 254) = ( 0.5062500 0.2706329 0.2143304), wk = 0.0023364 k( 255) = ( 0.5093750 0.2616118 0.2194335), wk = 0.0023364 k( 256) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0023364 k( 257) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0023364 k( 258) = ( 0.5187500 0.2345485 0.2347428), wk = 0.0023364 k( 259) = ( 0.5218750 0.2255274 0.2398459), wk = 0.0023364 k( 260) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0023364 k( 261) = ( 0.5281250 0.2074853 0.2500521), wk = 0.0023364 k( 262) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0023364 k( 263) = ( 0.5343750 0.1894431 0.2602583), wk = 0.0023364 k( 264) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0023364 k( 265) = ( 0.5406250 0.1714009 0.2704645), wk = 0.0023364 k( 266) = ( 0.5437500 0.1623798 0.2755676), wk = 0.0023364 k( 267) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0023364 k( 268) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0023364 k( 269) = ( 0.5531250 0.1353165 0.2908769), wk = 0.0023364 k( 270) = ( 0.5562500 0.1262954 0.2959800), wk = 0.0023364 k( 271) = ( 0.5593750 0.1172743 0.3010831), wk = 0.0023364 k( 272) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0023364 k( 273) = ( 0.5656250 0.0992321 0.3112893), wk = 0.0023364 k( 274) = ( 0.5687500 0.0902110 0.3163924), wk = 0.0023364 k( 275) = ( 0.5718750 0.0811899 0.3214955), wk = 0.0023364 k( 276) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0023364 k( 277) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0023364 k( 278) = ( 0.5812500 0.0541266 0.3368048), wk = 0.0023364 k( 279) = ( 0.5843750 0.0451055 0.3419079), wk = 0.0023364 k( 280) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0023364 k( 281) = ( 0.5906250 0.0270633 0.3521142), wk = 0.0023364 k( 282) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0023364 k( 283) = ( 0.5968750 0.0090211 0.3623204), wk = 0.0023364 k( 284) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0023364 k( 285) = ( 0.6031250 -0.0090211 0.3725266), wk = 0.0023364 k( 286) = ( 0.6062500 -0.0180422 0.3776297), wk = 0.0023364 k( 287) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0023364 k( 288) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0023364 k( 289) = ( 0.6156250 -0.0451055 0.3929390), wk = 0.0023364 k( 290) = ( 0.6187500 -0.0541266 0.3980421), wk = 0.0023364 k( 291) = ( 0.6218750 -0.0631477 0.4031452), wk = 0.0023364 k( 292) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023364 k( 293) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023364 k( 294) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023364 k( 295) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023364 k( 296) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023364 k( 297) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023364 k( 298) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023364 k( 299) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023364 k( 300) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023364 k( 301) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023364 k( 302) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023364 k( 303) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023364 k( 304) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023364 k( 305) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023364 k( 306) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023364 k( 307) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023364 k( 308) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023364 k( 309) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023364 k( 310) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023364 k( 311) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023364 k( 312) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023364 k( 313) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023364 k( 314) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023364 k( 315) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023364 k( 316) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023364 k( 317) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023364 k( 318) = ( 0.5000000 0.0062755 0.6034975), wk = 0.0023364 k( 319) = ( 0.5000000 0.0125511 0.5946225), wk = 0.0023364 k( 320) = ( 0.5000000 0.0188266 0.5857475), wk = 0.0023364 k( 321) = ( 0.5000000 0.0251022 0.5768726), wk = 0.0023364 k( 322) = ( 0.5000000 0.0313777 0.5679976), wk = 0.0023364 k( 323) = ( 0.5000000 0.0376533 0.5591227), wk = 0.0023364 k( 324) = ( 0.5000000 0.0439288 0.5502477), wk = 0.0023364 k( 325) = ( 0.5000000 0.0502044 0.5413727), wk = 0.0023364 k( 326) = ( 0.5000000 0.0564799 0.5324978), wk = 0.0023364 k( 327) = ( 0.5000000 0.0627555 0.5236228), wk = 0.0023364 k( 328) = ( 0.5000000 0.0690310 0.5147478), wk = 0.0023364 k( 329) = ( 0.5000000 0.0753066 0.5058729), wk = 0.0023364 k( 330) = ( 0.5000000 0.0815821 0.4969979), wk = 0.0023364 k( 331) = ( 0.5000000 0.0878577 0.4881230), wk = 0.0023364 k( 332) = ( 0.5000000 0.0941332 0.4792480), wk = 0.0023364 k( 333) = ( 0.5000000 0.1004087 0.4703730), wk = 0.0023364 k( 334) = ( 0.5000000 0.1066843 0.4614981), wk = 0.0023364 k( 335) = ( 0.5000000 0.1129598 0.4526231), wk = 0.0023364 k( 336) = ( 0.5000000 0.1192354 0.4437481), wk = 0.0023364 k( 337) = ( 0.5000000 0.1255109 0.4348732), wk = 0.0023364 k( 338) = ( 0.5000000 0.1317865 0.4259982), wk = 0.0023364 k( 339) = ( 0.5000000 0.1380620 0.4171232), wk = 0.0023364 k( 340) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0023364 k( 341) = ( 0.5000000 0.1506131 0.3993733), wk = 0.0023364 k( 342) = ( 0.5000000 0.1568887 0.3904984), wk = 0.0023364 k( 343) = ( 0.5000000 0.1631642 0.3816234), wk = 0.0023364 k( 344) = ( 0.5000000 0.1694398 0.3727484), wk = 0.0023364 k( 345) = ( 0.5000000 0.1757153 0.3638735), wk = 0.0023364 k( 346) = ( 0.5000000 0.1819909 0.3549985), wk = 0.0023364 k( 347) = ( 0.5000000 0.1882664 0.3461235), wk = 0.0023364 k( 348) = ( 0.5000000 0.1945419 0.3372486), wk = 0.0023364 k( 349) = ( 0.5000000 0.2008175 0.3283736), wk = 0.0023364 k( 350) = ( 0.5000000 0.2070930 0.3194987), wk = 0.0023364 k( 351) = ( 0.5000000 0.2133686 0.3106237), wk = 0.0023364 k( 352) = ( 0.5000000 0.2196441 0.3017487), wk = 0.0023364 k( 353) = ( 0.5000000 0.2259197 0.2928738), wk = 0.0023364 k( 354) = ( 0.5000000 0.2321952 0.2839988), wk = 0.0023364 k( 355) = ( 0.5000000 0.2384708 0.2751238), wk = 0.0023364 k( 356) = ( 0.5000000 0.2447463 0.2662489), wk = 0.0023364 k( 357) = ( 0.5000000 0.2510219 0.2573739), wk = 0.0023364 k( 358) = ( 0.5000000 0.2572974 0.2484990), wk = 0.0023364 k( 359) = ( 0.5000000 0.2635729 0.2396240), wk = 0.0023364 k( 360) = ( 0.5000000 0.2698485 0.2307490), wk = 0.0023364 k( 361) = ( 0.5000000 0.2761240 0.2218741), wk = 0.0023364 k( 362) = ( 0.5000000 0.2823996 0.2129991), wk = 0.0023364 k( 363) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023364 k( 364) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023364 k( 365) = ( 0.4968750 0.2868709 0.2143304), wk = 0.0023364 k( 366) = ( 0.4937500 0.2850667 0.2245366), wk = 0.0023364 k( 367) = ( 0.4906250 0.2832625 0.2347428), wk = 0.0023364 k( 368) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0023364 k( 369) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0023364 k( 370) = ( 0.4812500 0.2778498 0.2653614), wk = 0.0023364 k( 371) = ( 0.4781250 0.2760456 0.2755676), wk = 0.0023364 k( 372) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0023364 k( 373) = ( 0.4718750 0.2724372 0.2959800), wk = 0.0023364 k( 374) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0023364 k( 375) = ( 0.4656250 0.2688287 0.3163924), wk = 0.0023364 k( 376) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0023364 k( 377) = ( 0.4593750 0.2652203 0.3368048), wk = 0.0023364 k( 378) = ( 0.4562500 0.2634161 0.3470110), wk = 0.0023364 k( 379) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0023364 k( 380) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0023364 k( 381) = ( 0.4468750 0.2580034 0.3776297), wk = 0.0023364 k( 382) = ( 0.4437500 0.2561992 0.3878359), wk = 0.0023364 k( 383) = ( 0.4406250 0.2543950 0.3980421), wk = 0.0023364 k( 384) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0023364 k( 385) = ( 0.4343750 0.2507865 0.4184545), wk = 0.0023364 k( 386) = ( 0.4312500 0.2489823 0.4286607), wk = 0.0023364 k( 387) = ( 0.4281250 0.2471781 0.4388669), wk = 0.0023364 k( 388) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0023364 k( 389) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0023364 k( 390) = ( 0.4187500 0.2417654 0.4694855), wk = 0.0023364 k( 391) = ( 0.4156250 0.2399612 0.4796917), wk = 0.0023364 k( 392) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0023364 k( 393) = ( 0.4093750 0.2363528 0.5001042), wk = 0.0023364 k( 394) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0023364 k( 395) = ( 0.4031250 0.2327443 0.5205166), wk = 0.0023364 k( 396) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0023364 k( 397) = ( 0.3968750 0.2291359 0.5409290), wk = 0.0023364 k( 398) = ( 0.3937500 0.2273317 0.5511352), wk = 0.0023364 k( 399) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0023364 k( 400) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0023364 k( 401) = ( 0.3843750 0.2219190 0.5817538), wk = 0.0023364 k( 402) = ( 0.3812500 0.2201148 0.5919600), wk = 0.0023364 k( 403) = ( 0.3781250 0.2183106 0.6021662), wk = 0.0023364 k( 404) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023364 k( 405) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023364 k( 406) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023364 k( 407) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023364 k( 408) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023364 k( 409) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023364 k( 410) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023364 k( 411) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023364 k( 412) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023364 k( 413) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023364 k( 414) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023364 k( 415) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023364 k( 416) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023364 k( 417) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023364 k( 418) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023364 k( 419) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023364 k( 420) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023364 k( 421) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023364 k( 422) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023364 k( 423) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023364 k( 424) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023364 k( 425) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023364 k( 426) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023364 k( 427) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023364 k( 428) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 2) = ( 0.0076923 0.0000000 0.0076923), wk = 0.0023364 k( 3) = ( 0.0153846 0.0000000 0.0153846), wk = 0.0023364 k( 4) = ( 0.0230769 0.0000000 0.0230769), wk = 0.0023364 k( 5) = ( 0.0307692 -0.0000000 0.0307692), wk = 0.0023364 k( 6) = ( 0.0384615 0.0000000 0.0384615), wk = 0.0023364 k( 7) = ( 0.0461539 0.0000000 0.0461539), wk = 0.0023364 k( 8) = ( 0.0538462 0.0000000 0.0538462), wk = 0.0023364 k( 9) = ( 0.0615385 -0.0000000 0.0615385), wk = 0.0023364 k( 10) = ( 0.0692308 0.0000000 0.0692308), wk = 0.0023364 k( 11) = ( 0.0769231 0.0000000 0.0769231), wk = 0.0023364 k( 12) = ( 0.0846154 0.0000000 0.0846154), wk = 0.0023364 k( 13) = ( 0.0923077 0.0000000 0.0923077), wk = 0.0023364 k( 14) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0023364 k( 15) = ( 0.1076923 0.0000000 0.1076923), wk = 0.0023364 k( 16) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0023364 k( 17) = ( 0.1230769 -0.0000000 0.1230769), wk = 0.0023364 k( 18) = ( 0.1307692 0.0000000 0.1307692), wk = 0.0023364 k( 19) = ( 0.1384615 0.0000000 0.1384615), wk = 0.0023364 k( 20) = ( 0.1461539 0.0000000 0.1461539), wk = 0.0023364 k( 21) = ( 0.1538461 0.0000000 0.1538461), wk = 0.0023364 k( 22) = ( 0.1615385 0.0000000 0.1615385), wk = 0.0023364 k( 23) = ( 0.1692308 0.0000000 0.1692308), wk = 0.0023364 k( 24) = ( 0.1769231 -0.0000000 0.1769231), wk = 0.0023364 k( 25) = ( 0.1846154 0.0000000 0.1846154), wk = 0.0023364 k( 26) = ( 0.1923077 0.0000000 0.1923077), wk = 0.0023364 k( 27) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0023364 k( 28) = ( 0.2076923 0.0000000 0.2076923), wk = 0.0023364 k( 29) = ( 0.2153846 0.0000000 0.2153846), wk = 0.0023364 k( 30) = ( 0.2230769 0.0000000 0.2230769), wk = 0.0023364 k( 31) = ( 0.2307692 0.0000000 0.2307692), wk = 0.0023364 k( 32) = ( 0.2384615 0.0000000 0.2384615), wk = 0.0023364 k( 33) = ( 0.2461539 0.0000000 0.2461539), wk = 0.0023364 k( 34) = ( 0.2538461 0.0000000 0.2538461), wk = 0.0023364 k( 35) = ( 0.2615385 0.0000000 0.2615385), wk = 0.0023364 k( 36) = ( 0.2692308 0.0000000 0.2692308), wk = 0.0023364 k( 37) = ( 0.2769231 0.0000000 0.2769231), wk = 0.0023364 k( 38) = ( 0.2846154 0.0000000 0.2846154), wk = 0.0023364 k( 39) = ( 0.2923077 0.0000000 0.2923077), wk = 0.0023364 k( 40) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0023364 k( 41) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0023364 k( 42) = ( 0.3153846 0.0000000 0.3153846), wk = 0.0023364 k( 43) = ( 0.3230769 0.0000000 0.3230769), wk = 0.0023364 k( 44) = ( 0.3307692 0.0000000 0.3307692), wk = 0.0023364 k( 45) = ( 0.3384615 0.0000000 0.3384615), wk = 0.0023364 k( 46) = ( 0.3461538 0.0000000 0.3461538), wk = 0.0023364 k( 47) = ( 0.3538462 0.0000000 0.3538462), wk = 0.0023364 k( 48) = ( 0.3615385 0.0000000 0.3615385), wk = 0.0023364 k( 49) = ( 0.3692308 0.0000000 0.3692308), wk = 0.0023364 k( 50) = ( 0.3769231 0.0000000 0.3769231), wk = 0.0023364 k( 51) = ( 0.3846154 0.0000000 0.3846154), wk = 0.0023364 k( 52) = ( 0.3923077 0.0000000 0.3923077), wk = 0.0023364 k( 53) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0023364 k( 54) = ( 0.4076923 0.0000000 0.4076923), wk = 0.0023364 k( 55) = ( 0.4153846 0.0000000 0.4153846), wk = 0.0023364 k( 56) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0023364 k( 57) = ( 0.4307692 0.0000000 0.4307692), wk = 0.0023364 k( 58) = ( 0.4384615 0.0000000 0.4384615), wk = 0.0023364 k( 59) = ( 0.4461539 0.0000000 0.4461539), wk = 0.0023364 k( 60) = ( 0.4538462 0.0000000 0.4538462), wk = 0.0023364 k( 61) = ( 0.4615385 0.0000000 0.4615385), wk = 0.0023364 k( 62) = ( 0.4692308 0.0000000 0.4692308), wk = 0.0023364 k( 63) = ( 0.4769231 0.0000000 0.4769231), wk = 0.0023364 k( 64) = ( 0.4846154 0.0000000 0.4846154), wk = 0.0023364 k( 65) = ( 0.4923077 0.0000000 0.4923077), wk = 0.0023364 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023364 k( 67) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023364 k( 68) = ( 0.5000000 0.0075758 0.5075758), wk = 0.0023364 k( 69) = ( 0.5000000 0.0151515 0.5151515), wk = 0.0023364 k( 70) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0023364 k( 71) = ( 0.5000000 0.0303030 0.5303030), wk = 0.0023364 k( 72) = ( 0.5000000 0.0378788 0.5378788), wk = 0.0023364 k( 73) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0023364 k( 74) = ( 0.5000000 0.0530303 0.5530303), wk = 0.0023364 k( 75) = ( 0.5000000 0.0606061 0.5606061), wk = 0.0023364 k( 76) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0023364 k( 77) = ( 0.5000000 0.0757576 0.5757576), wk = 0.0023364 k( 78) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0023364 k( 79) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0023364 k( 80) = ( 0.5000000 0.0984849 0.5984848), wk = 0.0023364 k( 81) = ( 0.5000000 0.1060606 0.6060606), wk = 0.0023364 k( 82) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0023364 k( 83) = ( 0.5000000 0.1212121 0.6212121), wk = 0.0023364 k( 84) = ( 0.5000000 0.1287879 0.6287879), wk = 0.0023364 k( 85) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0023364 k( 86) = ( 0.5000000 0.1439394 0.6439394), wk = 0.0023364 k( 87) = ( 0.5000000 0.1515152 0.6515152), wk = 0.0023364 k( 88) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0023364 k( 89) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0023364 k( 90) = ( 0.5000000 0.1742424 0.6742424), wk = 0.0023364 k( 91) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0023364 k( 92) = ( 0.5000000 0.1893939 0.6893939), wk = 0.0023364 k( 93) = ( 0.5000000 0.1969697 0.6969697), wk = 0.0023364 k( 94) = ( 0.5000000 0.2045455 0.7045455), wk = 0.0023364 k( 95) = ( 0.5000000 0.2121212 0.7121212), wk = 0.0023364 k( 96) = ( 0.5000000 0.2196970 0.7196970), wk = 0.0023364 k( 97) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0023364 k( 98) = ( 0.5000000 0.2348485 0.7348485), wk = 0.0023364 k( 99) = ( 0.5000000 0.2424242 0.7424242), wk = 0.0023364 k( 100) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023364 k( 101) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023364 k( 102) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023364 k( 103) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023364 k( 104) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023364 k( 105) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023364 k( 106) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023364 k( 107) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023364 k( 108) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023364 k( 109) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023364 k( 110) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023364 k( 111) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023364 k( 112) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023364 k( 113) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023364 k( 114) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023364 k( 115) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023364 k( 116) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023364 k( 117) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023364 k( 118) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023364 k( 119) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023364 k( 120) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023364 k( 121) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023364 k( 122) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023364 k( 123) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023364 k( 124) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023364 k( 125) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023364 k( 126) = ( 0.3695652 0.3695652 0.7391304), wk = 0.0023364 k( 127) = ( 0.3641304 0.3641304 0.7282609), wk = 0.0023364 k( 128) = ( 0.3586956 0.3586956 0.7173913), wk = 0.0023364 k( 129) = ( 0.3532609 0.3532609 0.7065217), wk = 0.0023364 k( 130) = ( 0.3478261 0.3478261 0.6956522), wk = 0.0023364 k( 131) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0023364 k( 132) = ( 0.3369565 0.3369565 0.6739130), wk = 0.0023364 k( 133) = ( 0.3315217 0.3315217 0.6630435), wk = 0.0023364 k( 134) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0023364 k( 135) = ( 0.3206522 0.3206522 0.6413043), wk = 0.0023364 k( 136) = ( 0.3152174 0.3152174 0.6304348), wk = 0.0023364 k( 137) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0023364 k( 138) = ( 0.3043478 0.3043478 0.6086957), wk = 0.0023364 k( 139) = ( 0.2989130 0.2989130 0.5978261), wk = 0.0023364 k( 140) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0023364 k( 141) = ( 0.2880435 0.2880435 0.5760870), wk = 0.0023364 k( 142) = ( 0.2826087 0.2826087 0.5652174), wk = 0.0023364 k( 143) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0023364 k( 144) = ( 0.2717391 0.2717391 0.5434783), wk = 0.0023364 k( 145) = ( 0.2663044 0.2663044 0.5326087), wk = 0.0023364 k( 146) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0023364 k( 147) = ( 0.2554348 0.2554348 0.5108696), wk = 0.0023364 k( 148) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0023364 k( 149) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0023364 k( 150) = ( 0.2391304 0.2391304 0.4782609), wk = 0.0023364 k( 151) = ( 0.2336957 0.2336957 0.4673913), wk = 0.0023364 k( 152) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0023364 k( 153) = ( 0.2228261 0.2228261 0.4456522), wk = 0.0023364 k( 154) = ( 0.2173913 0.2173913 0.4347826), wk = 0.0023364 k( 155) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0023364 k( 156) = ( 0.2065217 0.2065217 0.4130435), wk = 0.0023364 k( 157) = ( 0.2010870 0.2010870 0.4021739), wk = 0.0023364 k( 158) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0023364 k( 159) = ( 0.1902174 0.1902174 0.3804348), wk = 0.0023364 k( 160) = ( 0.1847826 0.1847826 0.3695652), wk = 0.0023364 k( 161) = ( 0.1793478 0.1793478 0.3586956), wk = 0.0023364 k( 162) = ( 0.1739130 0.1739130 0.3478261), wk = 0.0023364 k( 163) = ( 0.1684783 0.1684783 0.3369565), wk = 0.0023364 k( 164) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0023364 k( 165) = ( 0.1576087 0.1576087 0.3152174), wk = 0.0023364 k( 166) = ( 0.1521739 0.1521739 0.3043478), wk = 0.0023364 k( 167) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0023364 k( 168) = ( 0.1413043 0.1413043 0.2826087), wk = 0.0023364 k( 169) = ( 0.1358696 0.1358696 0.2717391), wk = 0.0023364 k( 170) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0023364 k( 171) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0023364 k( 172) = ( 0.1195652 0.1195652 0.2391304), wk = 0.0023364 k( 173) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0023364 k( 174) = ( 0.1086957 0.1086957 0.2173913), wk = 0.0023364 k( 175) = ( 0.1032609 0.1032609 0.2065217), wk = 0.0023364 k( 176) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0023364 k( 177) = ( 0.0923913 0.0923913 0.1847826), wk = 0.0023364 k( 178) = ( 0.0869565 0.0869565 0.1739130), wk = 0.0023364 k( 179) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0023364 k( 180) = ( 0.0760870 0.0760870 0.1521739), wk = 0.0023364 k( 181) = ( 0.0706522 0.0706522 0.1413043), wk = 0.0023364 k( 182) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0023364 k( 183) = ( 0.0597826 0.0597826 0.1195652), wk = 0.0023364 k( 184) = ( 0.0543478 0.0543478 0.1086957), wk = 0.0023364 k( 185) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0023364 k( 186) = ( 0.0434783 0.0434783 0.0869565), wk = 0.0023364 k( 187) = ( 0.0380435 0.0380435 0.0760870), wk = 0.0023364 k( 188) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0023364 k( 189) = ( 0.0271739 0.0271739 0.0543478), wk = 0.0023364 k( 190) = ( 0.0217391 0.0217391 0.0434783), wk = 0.0023364 k( 191) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0023364 k( 192) = ( 0.0108696 0.0108696 0.0217391), wk = 0.0023364 k( 193) = ( 0.0054348 0.0054348 0.0108696), wk = 0.0023364 k( 194) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023364 k( 196) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023364 k( 197) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023364 k( 198) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023364 k( 199) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023364 k( 200) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023364 k( 201) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023364 k( 202) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023364 k( 203) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023364 k( 204) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023364 k( 205) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023364 k( 206) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023364 k( 207) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023364 k( 208) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023364 k( 209) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023364 k( 210) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023364 k( 211) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023364 k( 212) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023364 k( 213) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023364 k( 214) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023364 k( 215) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023364 k( 216) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023364 k( 217) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023364 k( 218) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023364 k( 219) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023364 k( 220) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023364 k( 221) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023364 k( 222) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023364 k( 223) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023364 k( 224) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023364 k( 225) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023364 k( 226) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023364 k( 227) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023364 k( 228) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023364 k( 229) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023364 k( 230) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023364 k( 231) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023364 k( 232) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023364 k( 233) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023364 k( 234) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023364 k( 235) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023364 k( 236) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023364 k( 237) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023364 k( 238) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023364 k( 239) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023364 k( 240) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023364 k( 241) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023364 k( 242) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023364 k( 243) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023364 k( 244) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023364 k( 245) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023364 k( 246) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023364 k( 247) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023364 k( 248) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023364 k( 249) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023364 k( 250) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023364 k( 251) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023364 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023364 k( 253) = ( 0.5031250 0.4937500 0.5031250), wk = 0.0023364 k( 254) = ( 0.5062500 0.4875000 0.5062500), wk = 0.0023364 k( 255) = ( 0.5093750 0.4812500 0.5093750), wk = 0.0023364 k( 256) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0023364 k( 257) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0023364 k( 258) = ( 0.5187500 0.4625000 0.5187500), wk = 0.0023364 k( 259) = ( 0.5218750 0.4562500 0.5218750), wk = 0.0023364 k( 260) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0023364 k( 261) = ( 0.5281250 0.4437500 0.5281250), wk = 0.0023364 k( 262) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0023364 k( 263) = ( 0.5343750 0.4312500 0.5343750), wk = 0.0023364 k( 264) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0023364 k( 265) = ( 0.5406250 0.4187500 0.5406250), wk = 0.0023364 k( 266) = ( 0.5437500 0.4125000 0.5437500), wk = 0.0023364 k( 267) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0023364 k( 268) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0023364 k( 269) = ( 0.5531250 0.3937500 0.5531250), wk = 0.0023364 k( 270) = ( 0.5562500 0.3875000 0.5562500), wk = 0.0023364 k( 271) = ( 0.5593750 0.3812500 0.5593750), wk = 0.0023364 k( 272) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0023364 k( 273) = ( 0.5656250 0.3687500 0.5656250), wk = 0.0023364 k( 274) = ( 0.5687500 0.3625000 0.5687500), wk = 0.0023364 k( 275) = ( 0.5718750 0.3562500 0.5718750), wk = 0.0023364 k( 276) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0023364 k( 277) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0023364 k( 278) = ( 0.5812500 0.3375000 0.5812500), wk = 0.0023364 k( 279) = ( 0.5843750 0.3312500 0.5843750), wk = 0.0023364 k( 280) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0023364 k( 281) = ( 0.5906250 0.3187500 0.5906250), wk = 0.0023364 k( 282) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0023364 k( 283) = ( 0.5968750 0.3062500 0.5968750), wk = 0.0023364 k( 284) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0023364 k( 285) = ( 0.6031250 0.2937500 0.6031250), wk = 0.0023364 k( 286) = ( 0.6062500 0.2875000 0.6062500), wk = 0.0023364 k( 287) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0023364 k( 288) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0023364 k( 289) = ( 0.6156250 0.2687500 0.6156250), wk = 0.0023364 k( 290) = ( 0.6187500 0.2625000 0.6187500), wk = 0.0023364 k( 291) = ( 0.6218750 0.2562500 0.6218750), wk = 0.0023364 k( 292) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023364 k( 293) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023364 k( 294) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023364 k( 295) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023364 k( 296) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023364 k( 297) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023364 k( 298) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023364 k( 299) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023364 k( 300) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023364 k( 301) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023364 k( 302) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023364 k( 303) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023364 k( 304) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023364 k( 305) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023364 k( 306) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023364 k( 307) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023364 k( 308) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023364 k( 309) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023364 k( 310) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023364 k( 311) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023364 k( 312) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023364 k( 313) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023364 k( 314) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023364 k( 315) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023364 k( 316) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023364 k( 317) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023364 k( 318) = ( 0.5000000 0.2554348 0.7445652), wk = 0.0023364 k( 319) = ( 0.5000000 0.2608696 0.7391304), wk = 0.0023364 k( 320) = ( 0.5000000 0.2663044 0.7336957), wk = 0.0023364 k( 321) = ( 0.5000000 0.2717391 0.7282609), wk = 0.0023364 k( 322) = ( 0.5000000 0.2771739 0.7228261), wk = 0.0023364 k( 323) = ( 0.5000000 0.2826087 0.7173913), wk = 0.0023364 k( 324) = ( 0.5000000 0.2880435 0.7119565), wk = 0.0023364 k( 325) = ( 0.5000000 0.2934783 0.7065217), wk = 0.0023364 k( 326) = ( 0.5000000 0.2989130 0.7010870), wk = 0.0023364 k( 327) = ( 0.5000000 0.3043478 0.6956522), wk = 0.0023364 k( 328) = ( 0.5000000 0.3097826 0.6902174), wk = 0.0023364 k( 329) = ( 0.5000000 0.3152174 0.6847826), wk = 0.0023364 k( 330) = ( 0.5000000 0.3206522 0.6793478), wk = 0.0023364 k( 331) = ( 0.5000000 0.3260870 0.6739130), wk = 0.0023364 k( 332) = ( 0.5000000 0.3315217 0.6684783), wk = 0.0023364 k( 333) = ( 0.5000000 0.3369565 0.6630435), wk = 0.0023364 k( 334) = ( 0.5000000 0.3423913 0.6576087), wk = 0.0023364 k( 335) = ( 0.5000000 0.3478261 0.6521739), wk = 0.0023364 k( 336) = ( 0.5000000 0.3532609 0.6467391), wk = 0.0023364 k( 337) = ( 0.5000000 0.3586956 0.6413043), wk = 0.0023364 k( 338) = ( 0.5000000 0.3641304 0.6358696), wk = 0.0023364 k( 339) = ( 0.5000000 0.3695652 0.6304348), wk = 0.0023364 k( 340) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0023364 k( 341) = ( 0.5000000 0.3804348 0.6195652), wk = 0.0023364 k( 342) = ( 0.5000000 0.3858696 0.6141304), wk = 0.0023364 k( 343) = ( 0.5000000 0.3913044 0.6086957), wk = 0.0023364 k( 344) = ( 0.5000000 0.3967391 0.6032609), wk = 0.0023364 k( 345) = ( 0.5000000 0.4021739 0.5978261), wk = 0.0023364 k( 346) = ( 0.5000000 0.4076087 0.5923913), wk = 0.0023364 k( 347) = ( 0.5000000 0.4130435 0.5869565), wk = 0.0023364 k( 348) = ( 0.5000000 0.4184783 0.5815217), wk = 0.0023364 k( 349) = ( 0.5000000 0.4239130 0.5760870), wk = 0.0023364 k( 350) = ( 0.5000000 0.4293478 0.5706522), wk = 0.0023364 k( 351) = ( 0.5000000 0.4347826 0.5652174), wk = 0.0023364 k( 352) = ( 0.5000000 0.4402174 0.5597826), wk = 0.0023364 k( 353) = ( 0.5000000 0.4456522 0.5543478), wk = 0.0023364 k( 354) = ( 0.5000000 0.4510870 0.5489130), wk = 0.0023364 k( 355) = ( 0.5000000 0.4565217 0.5434783), wk = 0.0023364 k( 356) = ( 0.5000000 0.4619565 0.5380435), wk = 0.0023364 k( 357) = ( 0.5000000 0.4673913 0.5326087), wk = 0.0023364 k( 358) = ( 0.5000000 0.4728261 0.5271739), wk = 0.0023364 k( 359) = ( 0.5000000 0.4782609 0.5217391), wk = 0.0023364 k( 360) = ( 0.5000000 0.4836956 0.5163043), wk = 0.0023364 k( 361) = ( 0.5000000 0.4891304 0.5108696), wk = 0.0023364 k( 362) = ( 0.5000000 0.4945652 0.5054348), wk = 0.0023364 k( 363) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023364 k( 364) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023364 k( 365) = ( 0.4968750 0.4968750 0.5062500), wk = 0.0023364 k( 366) = ( 0.4937500 0.4937500 0.5125000), wk = 0.0023364 k( 367) = ( 0.4906250 0.4906250 0.5187500), wk = 0.0023364 k( 368) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0023364 k( 369) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0023364 k( 370) = ( 0.4812500 0.4812500 0.5375000), wk = 0.0023364 k( 371) = ( 0.4781250 0.4781250 0.5437500), wk = 0.0023364 k( 372) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0023364 k( 373) = ( 0.4718750 0.4718750 0.5562500), wk = 0.0023364 k( 374) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0023364 k( 375) = ( 0.4656250 0.4656250 0.5687500), wk = 0.0023364 k( 376) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0023364 k( 377) = ( 0.4593750 0.4593750 0.5812500), wk = 0.0023364 k( 378) = ( 0.4562500 0.4562500 0.5875000), wk = 0.0023364 k( 379) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0023364 k( 380) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0023364 k( 381) = ( 0.4468750 0.4468750 0.6062500), wk = 0.0023364 k( 382) = ( 0.4437500 0.4437500 0.6125000), wk = 0.0023364 k( 383) = ( 0.4406250 0.4406250 0.6187500), wk = 0.0023364 k( 384) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0023364 k( 385) = ( 0.4343750 0.4343750 0.6312500), wk = 0.0023364 k( 386) = ( 0.4312500 0.4312500 0.6375000), wk = 0.0023364 k( 387) = ( 0.4281250 0.4281250 0.6437500), wk = 0.0023364 k( 388) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0023364 k( 389) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0023364 k( 390) = ( 0.4187500 0.4187500 0.6625000), wk = 0.0023364 k( 391) = ( 0.4156250 0.4156250 0.6687500), wk = 0.0023364 k( 392) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0023364 k( 393) = ( 0.4093750 0.4093750 0.6812500), wk = 0.0023364 k( 394) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0023364 k( 395) = ( 0.4031250 0.4031250 0.6937500), wk = 0.0023364 k( 396) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0023364 k( 397) = ( 0.3968750 0.3968750 0.7062500), wk = 0.0023364 k( 398) = ( 0.3937500 0.3937500 0.7125000), wk = 0.0023364 k( 399) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0023364 k( 400) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0023364 k( 401) = ( 0.3843750 0.3843750 0.7312500), wk = 0.0023364 k( 402) = ( 0.3812500 0.3812500 0.7375000), wk = 0.0023364 k( 403) = ( 0.3781250 0.3781250 0.7437500), wk = 0.0023364 k( 404) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023364 k( 405) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023364 k( 406) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023364 k( 407) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023364 k( 408) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023364 k( 409) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023364 k( 410) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023364 k( 411) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023364 k( 412) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023364 k( 413) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023364 k( 414) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023364 k( 415) = ( 0.5706522 0.1413044 0.5706522), wk = 0.0023364 k( 416) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023364 k( 417) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023364 k( 418) = ( 0.5543478 0.1086957 0.5543478), wk = 0.0023364 k( 419) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023364 k( 420) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023364 k( 421) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023364 k( 422) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023364 k( 423) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023364 k( 424) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023364 k( 425) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023364 k( 426) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023364 k( 427) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023364 k( 428) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023364 Dense grid: 18907 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7727 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 527) G-vector shells 0.00 Mb ( 191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./YN.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.2 secs Computing kpt #: 9 total cpu time spent up to now is 2.2 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.4 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 secs Computing kpt #: 15 total cpu time spent up to now is 2.6 secs Computing kpt #: 16 total cpu time spent up to now is 2.7 secs Computing kpt #: 17 total cpu time spent up to now is 2.8 secs Computing kpt #: 18 total cpu time spent up to now is 2.8 secs Computing kpt #: 19 total cpu time spent up to now is 2.9 secs Computing kpt #: 20 total cpu time spent up to now is 3.0 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.5 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 3.9 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.2 secs Computing kpt #: 37 total cpu time spent up to now is 4.3 secs Computing kpt #: 38 total cpu time spent up to now is 4.4 secs Computing kpt #: 39 total cpu time spent up to now is 4.4 secs Computing kpt #: 40 total cpu time spent up to now is 4.5 secs Computing kpt #: 41 total cpu time spent up to now is 4.6 secs Computing kpt #: 42 total cpu time spent up to now is 4.7 secs Computing kpt #: 43 total cpu time spent up to now is 4.8 secs Computing kpt #: 44 total cpu time spent up to now is 4.9 secs Computing kpt #: 45 total cpu time spent up to now is 5.0 secs Computing kpt #: 46 total cpu time spent up to now is 5.0 secs Computing kpt #: 47 total cpu time spent up to now is 5.1 secs Computing kpt #: 48 total cpu time spent up to now is 5.2 secs Computing kpt #: 49 total cpu time spent up to now is 5.3 secs Computing kpt #: 50 total cpu time spent up to now is 5.4 secs Computing kpt #: 51 total cpu time spent up to now is 5.5 secs Computing kpt #: 52 total cpu time spent up to now is 5.6 secs Computing kpt #: 53 total cpu time spent up to now is 5.7 secs Computing kpt #: 54 total cpu time spent up to now is 5.8 secs Computing kpt #: 55 total cpu time spent up to now is 5.9 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.1 secs Computing kpt #: 58 total cpu time spent up to now is 6.2 secs Computing kpt #: 59 total cpu time spent up to now is 6.3 secs Computing kpt #: 60 total cpu time spent up to now is 6.4 secs Computing kpt #: 61 total cpu time spent up to now is 6.5 secs Computing kpt #: 62 total cpu time spent up to now is 6.5 secs Computing kpt #: 63 total cpu time spent up to now is 6.6 secs Computing kpt #: 64 total cpu time spent up to now is 6.7 secs Computing kpt #: 65 total cpu time spent up to now is 6.8 secs Computing kpt #: 66 total cpu time spent up to now is 6.8 secs Computing kpt #: 67 total cpu time spent up to now is 6.9 secs Computing kpt #: 68 total cpu time spent up to now is 7.0 secs Computing kpt #: 69 total cpu time spent up to now is 7.1 secs Computing kpt #: 70 total cpu time spent up to now is 7.2 secs Computing kpt #: 71 total cpu time spent up to now is 7.2 secs Computing kpt #: 72 total cpu time spent up to now is 7.3 secs Computing kpt #: 73 total cpu time spent up to now is 7.4 secs Computing kpt #: 74 total cpu time spent up to now is 7.5 secs Computing kpt #: 75 total cpu time spent up to now is 7.6 secs Computing kpt #: 76 total cpu time spent up to now is 7.6 secs Computing kpt #: 77 total cpu time spent up to now is 7.7 secs Computing kpt #: 78 total cpu time spent up to now is 7.8 secs Computing kpt #: 79 total cpu time spent up to now is 7.9 secs Computing kpt #: 80 total cpu time spent up to now is 8.0 secs Computing kpt #: 81 total cpu time spent up to now is 8.1 secs Computing kpt #: 82 total cpu time spent up to now is 8.1 secs Computing kpt #: 83 total cpu time spent up to now is 8.2 secs Computing kpt #: 84 total cpu time spent up to now is 8.3 secs Computing kpt #: 85 total cpu time spent up to now is 8.3 secs Computing kpt #: 86 total cpu time spent up to now is 8.4 secs Computing kpt #: 87 total cpu time spent up to now is 8.5 secs Computing kpt #: 88 total cpu time spent up to now is 8.6 secs Computing kpt #: 89 total cpu time spent up to now is 8.6 secs Computing kpt #: 90 total cpu time spent up to now is 8.7 secs Computing kpt #: 91 total cpu time spent up to now is 8.8 secs Computing kpt #: 92 total cpu time spent up to now is 8.8 secs Computing kpt #: 93 total cpu time spent up to now is 8.9 secs Computing kpt #: 94 total cpu time spent up to now is 9.0 secs Computing kpt #: 95 total cpu time spent up to now is 9.1 secs Computing kpt #: 96 total cpu time spent up to now is 9.1 secs Computing kpt #: 97 total cpu time spent up to now is 9.2 secs Computing kpt #: 98 total cpu time spent up to now is 9.3 secs Computing kpt #: 99 total cpu time spent up to now is 9.3 secs Computing kpt #: 100 total cpu time spent up to now is 9.4 secs Computing kpt #: 101 total cpu time spent up to now is 9.5 secs Computing kpt #: 102 total cpu time spent up to now is 9.5 secs Computing kpt #: 103 total cpu time spent up to now is 9.6 secs Computing kpt #: 104 total cpu time spent up to now is 9.7 secs Computing kpt #: 105 total cpu time spent up to now is 9.7 secs Computing kpt #: 106 total cpu time spent up to now is 9.8 secs Computing kpt #: 107 total cpu time spent up to now is 9.9 secs Computing kpt #: 108 total cpu time spent up to now is 9.9 secs Computing kpt #: 109 total cpu time spent up to now is 10.1 secs Computing kpt #: 110 total cpu time spent up to now is 10.1 secs Computing kpt #: 111 total cpu time spent up to now is 10.2 secs Computing kpt #: 112 total cpu time spent up to now is 10.3 secs Computing kpt #: 113 total cpu time spent up to now is 10.3 secs Computing kpt #: 114 total cpu time spent up to now is 10.4 secs Computing kpt #: 115 total cpu time spent up to now is 10.5 secs Computing kpt #: 116 total cpu time spent up to now is 10.5 secs Computing kpt #: 117 total cpu time spent up to now is 10.6 secs Computing kpt #: 118 total cpu time spent up to now is 10.7 secs Computing kpt #: 119 total cpu time spent up to now is 10.8 secs Computing kpt #: 120 total cpu time spent up to now is 10.8 secs Computing kpt #: 121 total cpu time spent up to now is 10.9 secs Computing kpt #: 122 total cpu time spent up to now is 11.0 secs Computing kpt #: 123 total cpu time spent up to now is 11.0 secs Computing kpt #: 124 total cpu time spent up to now is 11.1 secs Computing kpt #: 125 total cpu time spent up to now is 11.2 secs Computing kpt #: 126 total cpu time spent up to now is 11.3 secs Computing kpt #: 127 total cpu time spent up to now is 11.3 secs Computing kpt #: 128 total cpu time spent up to now is 11.4 secs Computing kpt #: 129 total cpu time spent up to now is 11.5 secs Computing kpt #: 130 total cpu time spent up to now is 11.5 secs Computing kpt #: 131 total cpu time spent up to now is 11.6 secs Computing kpt #: 132 total cpu time spent up to now is 11.7 secs Computing kpt #: 133 total cpu time spent up to now is 11.7 secs Computing kpt #: 134 total cpu time spent up to now is 11.8 secs Computing kpt #: 135 total cpu time spent up to now is 11.9 secs Computing kpt #: 136 total cpu time spent up to now is 11.9 secs Computing kpt #: 137 total cpu time spent up to now is 12.0 secs Computing kpt #: 138 total cpu time spent up to now is 12.1 secs Computing kpt #: 139 total cpu time spent up to now is 12.1 secs Computing kpt #: 140 total cpu time spent up to now is 12.2 secs Computing kpt #: 141 total cpu time spent up to now is 12.3 secs Computing kpt #: 142 total cpu time spent up to now is 12.3 secs Computing kpt #: 143 total cpu time spent up to now is 12.4 secs Computing kpt #: 144 total cpu time spent up to now is 12.5 secs Computing kpt #: 145 total cpu time spent up to now is 12.6 secs Computing kpt #: 146 total cpu time spent up to now is 12.6 secs Computing kpt #: 147 total cpu time spent up to now is 12.7 secs Computing kpt #: 148 total cpu time spent up to now is 12.8 secs Computing kpt #: 149 total cpu time spent up to now is 12.8 secs Computing kpt #: 150 total cpu time spent up to now is 12.9 secs Computing kpt #: 151 total cpu time spent up to now is 13.0 secs Computing kpt #: 152 total cpu time spent up to now is 13.0 secs Computing kpt #: 153 total cpu time spent up to now is 13.1 secs Computing kpt #: 154 total cpu time spent up to now is 13.2 secs Computing kpt #: 155 total cpu time spent up to now is 13.2 secs Computing kpt #: 156 total cpu time spent up to now is 13.3 secs Computing kpt #: 157 total cpu time spent up to now is 13.4 secs Computing kpt #: 158 total cpu time spent up to now is 13.4 secs Computing kpt #: 159 total cpu time spent up to now is 13.5 secs Computing kpt #: 160 total cpu time spent up to now is 13.6 secs Computing kpt #: 161 total cpu time spent up to now is 13.6 secs Computing kpt #: 162 total cpu time spent up to now is 13.7 secs Computing kpt #: 163 total cpu time spent up to now is 13.8 secs Computing kpt #: 164 total cpu time spent up to now is 13.8 secs Computing kpt #: 165 total cpu time spent up to now is 13.9 secs Computing kpt #: 166 total cpu time spent up to now is 14.0 secs Computing kpt #: 167 total cpu time spent up to now is 14.0 secs Computing kpt #: 168 total cpu time spent up to now is 14.1 secs Computing kpt #: 169 total cpu time spent up to now is 14.2 secs Computing kpt #: 170 total cpu time spent up to now is 14.3 secs Computing kpt #: 171 total cpu time spent up to now is 14.3 secs Computing kpt #: 172 total cpu time spent up to now is 14.4 secs Computing kpt #: 173 total cpu time spent up to now is 14.5 secs Computing kpt #: 174 total cpu time spent up to now is 14.5 secs Computing kpt #: 175 total cpu time spent up to now is 14.6 secs Computing kpt #: 176 total cpu time spent up to now is 14.7 secs Computing kpt #: 177 total cpu time spent up to now is 14.7 secs Computing kpt #: 178 total cpu time spent up to now is 14.8 secs Computing kpt #: 179 total cpu time spent up to now is 14.9 secs Computing kpt #: 180 total cpu time spent up to now is 14.9 secs Computing kpt #: 181 total cpu time spent up to now is 15.0 secs Computing kpt #: 182 total cpu time spent up to now is 15.1 secs Computing kpt #: 183 total cpu time spent up to now is 15.2 secs Computing kpt #: 184 total cpu time spent up to now is 15.2 secs Computing kpt #: 185 total cpu time spent up to now is 15.3 secs Computing kpt #: 186 total cpu time spent up to now is 15.4 secs Computing kpt #: 187 total cpu time spent up to now is 15.4 secs Computing kpt #: 188 total cpu time spent up to now is 15.5 secs Computing kpt #: 189 total cpu time spent up to now is 15.6 secs Computing kpt #: 190 total cpu time spent up to now is 15.7 secs Computing kpt #: 191 total cpu time spent up to now is 15.7 secs Computing kpt #: 192 total cpu time spent up to now is 15.8 secs Computing kpt #: 193 total cpu time spent up to now is 15.9 secs Computing kpt #: 194 total cpu time spent up to now is 15.9 secs Computing kpt #: 195 total cpu time spent up to now is 16.0 secs Computing kpt #: 196 total cpu time spent up to now is 16.1 secs Computing kpt #: 197 total cpu time spent up to now is 16.1 secs Computing kpt #: 198 total cpu time spent up to now is 16.2 secs Computing kpt #: 199 total cpu time spent up to now is 16.3 secs Computing kpt #: 200 total cpu time spent up to now is 16.3 secs Computing kpt #: 201 total cpu time spent up to now is 16.4 secs Computing kpt #: 202 total cpu time spent up to now is 16.5 secs Computing kpt #: 203 total cpu time spent up to now is 16.5 secs Computing kpt #: 204 total cpu time spent up to now is 16.6 secs Computing kpt #: 205 total cpu time spent up to now is 16.7 secs Computing kpt #: 206 total cpu time spent up to now is 16.7 secs Computing kpt #: 207 total cpu time spent up to now is 16.8 secs Computing kpt #: 208 total cpu time spent up to now is 16.9 secs Computing kpt #: 209 total cpu time spent up to now is 16.9 secs Computing kpt #: 210 total cpu time spent up to now is 17.0 secs Computing kpt #: 211 total cpu time spent up to now is 17.1 secs Computing kpt #: 212 total cpu time spent up to now is 17.1 secs Computing kpt #: 213 total cpu time spent up to now is 17.2 secs Computing kpt #: 214 total cpu time spent up to now is 17.3 secs Computing kpt #: 215 total cpu time spent up to now is 17.3 secs Computing kpt #: 216 total cpu time spent up to now is 17.4 secs Computing kpt #: 217 total cpu time spent up to now is 17.5 secs Computing kpt #: 218 total cpu time spent up to now is 17.5 secs Computing kpt #: 219 total cpu time spent up to now is 17.6 secs Computing kpt #: 220 total cpu time spent up to now is 17.7 secs Computing kpt #: 221 total cpu time spent up to now is 17.7 secs Computing kpt #: 222 total cpu time spent up to now is 17.8 secs Computing kpt #: 223 total cpu time spent up to now is 17.9 secs Computing kpt #: 224 total cpu time spent up to now is 17.9 secs Computing kpt #: 225 total cpu time spent up to now is 18.0 secs Computing kpt #: 226 total cpu time spent up to now is 18.1 secs Computing kpt #: 227 total cpu time spent up to now is 18.1 secs Computing kpt #: 228 total cpu time spent up to now is 18.2 secs Computing kpt #: 229 total cpu time spent up to now is 18.3 secs Computing kpt #: 230 total cpu time spent up to now is 18.3 secs Computing kpt #: 231 total cpu time spent up to now is 18.4 secs Computing kpt #: 232 total cpu time spent up to now is 18.5 secs Computing kpt #: 233 total cpu time spent up to now is 18.5 secs Computing kpt #: 234 total cpu time spent up to now is 18.6 secs Computing kpt #: 235 total cpu time spent up to now is 18.7 secs Computing kpt #: 236 total cpu time spent up to now is 18.7 secs Computing kpt #: 237 total cpu time spent up to now is 18.8 secs Computing kpt #: 238 total cpu time spent up to now is 18.9 secs Computing kpt #: 239 total cpu time spent up to now is 18.9 secs Computing kpt #: 240 total cpu time spent up to now is 19.0 secs Computing kpt #: 241 total cpu time spent up to now is 19.1 secs Computing kpt #: 242 total cpu time spent up to now is 19.1 secs Computing kpt #: 243 total cpu time spent up to now is 19.2 secs Computing kpt #: 244 total cpu time spent up to now is 19.3 secs Computing kpt #: 245 total cpu time spent up to now is 19.3 secs Computing kpt #: 246 total cpu time spent up to now is 19.4 secs Computing kpt #: 247 total cpu time spent up to now is 19.5 secs Computing kpt #: 248 total cpu time spent up to now is 19.5 secs Computing kpt #: 249 total cpu time spent up to now is 19.6 secs Computing kpt #: 250 total cpu time spent up to now is 19.7 secs Computing kpt #: 251 total cpu time spent up to now is 19.7 secs Computing kpt #: 252 total cpu time spent up to now is 19.8 secs Computing kpt #: 253 total cpu time spent up to now is 19.9 secs Computing kpt #: 254 total cpu time spent up to now is 19.9 secs Computing kpt #: 255 total cpu time spent up to now is 20.0 secs Computing kpt #: 256 total cpu time spent up to now is 20.1 secs Computing kpt #: 257 total cpu time spent up to now is 20.1 secs Computing kpt #: 258 total cpu time spent up to now is 20.2 secs Computing kpt #: 259 total cpu time spent up to now is 20.3 secs Computing kpt #: 260 total cpu time spent up to now is 20.4 secs Computing kpt #: 261 total cpu time spent up to now is 20.4 secs Computing kpt #: 262 total cpu time spent up to now is 20.5 secs Computing kpt #: 263 total cpu time spent up to now is 20.6 secs Computing kpt #: 264 total cpu time spent up to now is 20.7 secs Computing kpt #: 265 total cpu time spent up to now is 20.7 secs Computing kpt #: 266 total cpu time spent up to now is 20.8 secs Computing kpt #: 267 total cpu time spent up to now is 20.9 secs Computing kpt #: 268 total cpu time spent up to now is 21.0 secs Computing kpt #: 269 total cpu time spent up to now is 21.0 secs Computing kpt #: 270 total cpu time spent up to now is 21.1 secs Computing kpt #: 271 total cpu time spent up to now is 21.2 secs Computing kpt #: 272 total cpu time spent up to now is 21.2 secs Computing kpt #: 273 total cpu time spent up to now is 21.3 secs Computing kpt #: 274 total cpu time spent up to now is 21.4 secs Computing kpt #: 275 total cpu time spent up to now is 21.5 secs Computing kpt #: 276 total cpu time spent up to now is 21.5 secs Computing kpt #: 277 total cpu time spent up to now is 21.6 secs Computing kpt #: 278 total cpu time spent up to now is 21.7 secs Computing kpt #: 279 total cpu time spent up to now is 21.7 secs Computing kpt #: 280 total cpu time spent up to now is 21.8 secs Computing kpt #: 281 total cpu time spent up to now is 21.9 secs Computing kpt #: 282 total cpu time spent up to now is 21.9 secs Computing kpt #: 283 total cpu time spent up to now is 22.0 secs Computing kpt #: 284 total cpu time spent up to now is 22.1 secs Computing kpt #: 285 total cpu time spent up to now is 22.7 secs Computing kpt #: 286 total cpu time spent up to now is 22.7 secs Computing kpt #: 287 total cpu time spent up to now is 22.8 secs Computing kpt #: 288 total cpu time spent up to now is 22.9 secs Computing kpt #: 289 total cpu time spent up to now is 22.9 secs Computing kpt #: 290 total cpu time spent up to now is 23.0 secs Computing kpt #: 291 total cpu time spent up to now is 23.1 secs Computing kpt #: 292 total cpu time spent up to now is 23.1 secs Computing kpt #: 293 total cpu time spent up to now is 23.2 secs Computing kpt #: 294 total cpu time spent up to now is 23.3 secs Computing kpt #: 295 total cpu time spent up to now is 23.4 secs Computing kpt #: 296 total cpu time spent up to now is 23.4 secs Computing kpt #: 297 total cpu time spent up to now is 23.5 secs Computing kpt #: 298 total cpu time spent up to now is 23.6 secs Computing kpt #: 299 total cpu time spent up to now is 23.6 secs Computing kpt #: 300 total cpu time spent up to now is 23.7 secs Computing kpt #: 301 total cpu time spent up to now is 23.8 secs Computing kpt #: 302 total cpu time spent up to now is 23.9 secs Computing kpt #: 303 total cpu time spent up to now is 23.9 secs Computing kpt #: 304 total cpu time spent up to now is 24.0 secs Computing kpt #: 305 total cpu time spent up to now is 24.1 secs Computing kpt #: 306 total cpu time spent up to now is 24.2 secs Computing kpt #: 307 total cpu time spent up to now is 24.2 secs Computing kpt #: 308 total cpu time spent up to now is 24.3 secs Computing kpt #: 309 total cpu time spent up to now is 24.4 secs Computing kpt #: 310 total cpu time spent up to now is 24.5 secs Computing kpt #: 311 total cpu time spent up to now is 24.5 secs Computing kpt #: 312 total cpu time spent up to now is 24.6 secs Computing kpt #: 313 total cpu time spent up to now is 24.7 secs Computing kpt #: 314 total cpu time spent up to now is 24.7 secs Computing kpt #: 315 total cpu time spent up to now is 24.8 secs Computing kpt #: 316 total cpu time spent up to now is 24.9 secs Computing kpt #: 317 total cpu time spent up to now is 24.9 secs Computing kpt #: 318 total cpu time spent up to now is 25.0 secs Computing kpt #: 319 total cpu time spent up to now is 25.1 secs Computing kpt #: 320 total cpu time spent up to now is 25.2 secs Computing kpt #: 321 total cpu time spent up to now is 25.2 secs Computing kpt #: 322 total cpu time spent up to now is 25.3 secs Computing kpt #: 323 total cpu time spent up to now is 25.3 secs Computing kpt #: 324 total cpu time spent up to now is 25.4 secs Computing kpt #: 325 total cpu time spent up to now is 25.5 secs Computing kpt #: 326 total cpu time spent up to now is 25.5 secs Computing kpt #: 327 total cpu time spent up to now is 25.6 secs Computing kpt #: 328 total cpu time spent up to now is 25.7 secs Computing kpt #: 329 total cpu time spent up to now is 25.7 secs Computing kpt #: 330 total cpu time spent up to now is 25.8 secs Computing kpt #: 331 total cpu time spent up to now is 25.9 secs Computing kpt #: 332 total cpu time spent up to now is 25.9 secs Computing kpt #: 333 total cpu time spent up to now is 26.0 secs Computing kpt #: 334 total cpu time spent up to now is 26.1 secs Computing kpt #: 335 total cpu time spent up to now is 26.1 secs Computing kpt #: 336 total cpu time spent up to now is 26.2 secs Computing kpt #: 337 total cpu time spent up to now is 26.3 secs Computing kpt #: 338 total cpu time spent up to now is 26.4 secs Computing kpt #: 339 total cpu time spent up to now is 26.4 secs Computing kpt #: 340 total cpu time spent up to now is 26.5 secs Computing kpt #: 341 total cpu time spent up to now is 26.6 secs Computing kpt #: 342 total cpu time spent up to now is 26.6 secs Computing kpt #: 343 total cpu time spent up to now is 26.7 secs Computing kpt #: 344 total cpu time spent up to now is 26.8 secs Computing kpt #: 345 total cpu time spent up to now is 26.8 secs Computing kpt #: 346 total cpu time spent up to now is 26.9 secs Computing kpt #: 347 total cpu time spent up to now is 27.0 secs Computing kpt #: 348 total cpu time spent up to now is 27.1 secs Computing kpt #: 349 total cpu time spent up to now is 27.1 secs Computing kpt #: 350 total cpu time spent up to now is 27.2 secs Computing kpt #: 351 total cpu time spent up to now is 27.3 secs Computing kpt #: 352 total cpu time spent up to now is 27.4 secs Computing kpt #: 353 total cpu time spent up to now is 27.4 secs Computing kpt #: 354 total cpu time spent up to now is 27.5 secs Computing kpt #: 355 total cpu time spent up to now is 27.6 secs Computing kpt #: 356 total cpu time spent up to now is 27.6 secs Computing kpt #: 357 total cpu time spent up to now is 27.7 secs Computing kpt #: 358 total cpu time spent up to now is 27.8 secs Computing kpt #: 359 total cpu time spent up to now is 27.9 secs Computing kpt #: 360 total cpu time spent up to now is 27.9 secs Computing kpt #: 361 total cpu time spent up to now is 28.0 secs Computing kpt #: 362 total cpu time spent up to now is 28.1 secs Computing kpt #: 363 total cpu time spent up to now is 28.1 secs Computing kpt #: 364 total cpu time spent up to now is 28.2 secs Computing kpt #: 365 total cpu time spent up to now is 28.3 secs Computing kpt #: 366 total cpu time spent up to now is 28.3 secs Computing kpt #: 367 total cpu time spent up to now is 28.4 secs Computing kpt #: 368 total cpu time spent up to now is 28.5 secs Computing kpt #: 369 total cpu time spent up to now is 28.5 secs Computing kpt #: 370 total cpu time spent up to now is 28.6 secs Computing kpt #: 371 total cpu time spent up to now is 28.7 secs Computing kpt #: 372 total cpu time spent up to now is 28.8 secs Computing kpt #: 373 total cpu time spent up to now is 28.8 secs Computing kpt #: 374 total cpu time spent up to now is 28.9 secs Computing kpt #: 375 total cpu time spent up to now is 29.0 secs Computing kpt #: 376 total cpu time spent up to now is 29.0 secs Computing kpt #: 377 total cpu time spent up to now is 29.1 secs Computing kpt #: 378 total cpu time spent up to now is 29.2 secs Computing kpt #: 379 total cpu time spent up to now is 29.3 secs Computing kpt #: 380 total cpu time spent up to now is 29.3 secs Computing kpt #: 381 total cpu time spent up to now is 29.4 secs Computing kpt #: 382 total cpu time spent up to now is 29.5 secs Computing kpt #: 383 total cpu time spent up to now is 29.6 secs Computing kpt #: 384 total cpu time spent up to now is 29.6 secs Computing kpt #: 385 total cpu time spent up to now is 29.7 secs Computing kpt #: 386 total cpu time spent up to now is 29.8 secs Computing kpt #: 387 total cpu time spent up to now is 29.9 secs Computing kpt #: 388 total cpu time spent up to now is 29.9 secs Computing kpt #: 389 total cpu time spent up to now is 30.0 secs Computing kpt #: 390 total cpu time spent up to now is 30.1 secs Computing kpt #: 391 total cpu time spent up to now is 30.1 secs Computing kpt #: 392 total cpu time spent up to now is 30.2 secs Computing kpt #: 393 total cpu time spent up to now is 30.3 secs Computing kpt #: 394 total cpu time spent up to now is 30.3 secs Computing kpt #: 395 total cpu time spent up to now is 30.4 secs Computing kpt #: 396 total cpu time spent up to now is 30.5 secs Computing kpt #: 397 total cpu time spent up to now is 30.5 secs Computing kpt #: 398 total cpu time spent up to now is 30.6 secs Computing kpt #: 399 total cpu time spent up to now is 30.7 secs Computing kpt #: 400 total cpu time spent up to now is 30.7 secs Computing kpt #: 401 total cpu time spent up to now is 30.8 secs Computing kpt #: 402 total cpu time spent up to now is 30.9 secs Computing kpt #: 403 total cpu time spent up to now is 31.0 secs Computing kpt #: 404 total cpu time spent up to now is 31.0 secs Computing kpt #: 405 total cpu time spent up to now is 31.1 secs Computing kpt #: 406 total cpu time spent up to now is 31.2 secs Computing kpt #: 407 total cpu time spent up to now is 31.2 secs Computing kpt #: 408 total cpu time spent up to now is 31.3 secs Computing kpt #: 409 total cpu time spent up to now is 31.4 secs Computing kpt #: 410 total cpu time spent up to now is 31.5 secs Computing kpt #: 411 total cpu time spent up to now is 31.5 secs Computing kpt #: 412 total cpu time spent up to now is 31.6 secs Computing kpt #: 413 total cpu time spent up to now is 31.7 secs Computing kpt #: 414 total cpu time spent up to now is 31.8 secs Computing kpt #: 415 total cpu time spent up to now is 31.9 secs Computing kpt #: 416 total cpu time spent up to now is 32.0 secs Computing kpt #: 417 total cpu time spent up to now is 32.1 secs Computing kpt #: 418 total cpu time spent up to now is 32.2 secs Computing kpt #: 419 total cpu time spent up to now is 32.3 secs Computing kpt #: 420 total cpu time spent up to now is 32.4 secs Computing kpt #: 421 total cpu time spent up to now is 32.5 secs Computing kpt #: 422 total cpu time spent up to now is 32.6 secs Computing kpt #: 423 total cpu time spent up to now is 32.7 secs Computing kpt #: 424 total cpu time spent up to now is 32.7 secs Computing kpt #: 425 total cpu time spent up to now is 32.8 secs Computing kpt #: 426 total cpu time spent up to now is 32.9 secs Computing kpt #: 427 total cpu time spent up to now is 33.0 secs Computing kpt #: 428 total cpu time spent up to now is 33.0 secs ethr = 6.25E-08, avg # of iterations = 11.1 total cpu time spent up to now is 33.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -28.4701 -28.4701 -9.1275 -9.1275 -7.6580 -7.6580 -7.6580 -7.6580 -0.6215 -0.6215 12.2545 12.2545 12.3111 12.3111 12.3111 12.3111 15.4252 15.4252 15.4252 15.4252 15.4791 15.4791 16.5262 16.5262 k = 0.0077-0.0044 0.0063 ( 941 PWs) bands (ev): -28.4700 -28.4700 -9.1279 -9.1279 -7.6587 -7.6587 -7.6582 -7.6582 -0.6200 -0.6200 12.2503 12.2503 12.3047 12.3047 12.3096 12.3096 15.4244 15.4244 15.4292 15.4292 15.4810 15.4810 16.5312 16.5312 k = 0.0154-0.0089 0.0126 ( 941 PWs) bands (ev): -28.4697 -28.4697 -9.1289 -9.1289 -7.6606 -7.6606 -7.6589 -7.6589 -0.6157 -0.6157 12.2351 12.2351 12.2886 12.2886 12.3053 12.3053 15.4200 15.4200 15.4413 15.4413 15.4885 15.4885 16.5456 16.5456 k = 0.0231-0.0133 0.0188 ( 941 PWs) bands (ev): -28.4692 -28.4692 -9.1306 -9.1306 -7.6639 -7.6639 -7.6599 -7.6599 -0.6084 -0.6084 12.2014 12.2014 12.2712 12.2712 12.2981 12.2981 15.4092 15.4092 15.4613 15.4613 15.5045 15.5045 16.5682 16.5682 k = 0.0308-0.0178 0.0251 ( 941 PWs) bands (ev): -28.4685 -28.4685 -9.1329 -9.1329 -7.6684 -7.6684 -7.6614 -7.6614 -0.5984 -0.5984 12.1474 12.1474 12.2559 12.2559 12.2883 12.2883 15.3912 15.3912 15.4890 15.4890 15.5297 15.5297 16.5973 16.5973 k = 0.0385-0.0222 0.0314 ( 941 PWs) bands (ev): -28.4677 -28.4677 -9.1359 -9.1359 -7.6742 -7.6742 -7.6633 -7.6633 -0.5857 -0.5857 12.0769 12.0769 12.2408 12.2408 12.2760 12.2760 15.3666 15.3666 15.5243 15.5243 15.5635 15.5635 16.6307 16.6307 k = 0.0462-0.0266 0.0377 ( 945 PWs) bands (ev): -28.4667 -28.4667 -9.1396 -9.1396 -7.6812 -7.6812 -7.6656 -7.6656 -0.5703 -0.5703 11.9931 11.9931 12.2245 12.2245 12.2614 12.2614 15.3362 15.3362 15.5668 15.5668 15.6051 15.6051 16.6666 16.6666 k = 0.0538-0.0311 0.0440 ( 945 PWs) bands (ev): -28.4654 -28.4654 -9.1439 -9.1439 -7.6893 -7.6893 -7.6682 -7.6682 -0.5524 -0.5524 11.8988 11.8988 12.2067 12.2067 12.2449 12.2449 15.3004 15.3004 15.6163 15.6163 15.6540 15.6540 16.7037 16.7037 k = 0.0615-0.0355 0.0502 ( 945 PWs) bands (ev): -28.4640 -28.4640 -9.1489 -9.1489 -7.6985 -7.6985 -7.6713 -7.6713 -0.5321 -0.5321 11.7961 11.7961 12.1874 12.1874 12.2267 12.2267 15.2597 15.2597 15.6724 15.6724 15.7098 15.7098 16.7410 16.7410 k = 0.0692-0.0400 0.0565 ( 945 PWs) bands (ev): -28.4625 -28.4625 -9.1544 -9.1544 -7.7088 -7.7088 -7.6748 -7.6748 -0.5095 -0.5095 11.6869 11.6869 12.1668 12.1668 12.2070 12.2070 15.2144 15.2144 15.7348 15.7348 15.7720 15.7720 16.7782 16.7782 k = 0.0769-0.0444 0.0628 ( 945 PWs) bands (ev): -28.4607 -28.4607 -9.1606 -9.1606 -7.7201 -7.7201 -7.6786 -7.6786 -0.4849 -0.4849 11.5727 11.5727 12.1451 12.1451 12.1862 12.1862 15.1650 15.1650 15.8031 15.8031 15.8403 15.8403 16.8152 16.8152 k = 0.0846-0.0489 0.0691 ( 945 PWs) bands (ev): -28.4588 -28.4588 -9.1673 -9.1673 -7.7323 -7.7323 -7.6829 -7.6829 -0.4585 -0.4585 11.4552 11.4552 12.1225 12.1225 12.1645 12.1645 15.1118 15.1118 15.8770 15.8770 15.9141 15.9141 16.8520 16.8520 k = 0.0923-0.0533 0.0754 ( 953 PWs) bands (ev): -28.4568 -28.4568 -9.1747 -9.1747 -7.7453 -7.7453 -7.6875 -7.6875 -0.4304 -0.4304 11.3356 11.3356 12.0991 12.0991 12.1421 12.1421 15.0551 15.0551 15.9561 15.9561 15.9933 15.9933 16.8889 16.8889 k = 0.1000-0.0577 0.0816 ( 953 PWs) bands (ev): -28.4545 -28.4545 -9.1825 -9.1825 -7.7591 -7.7591 -7.6924 -7.6924 -0.4008 -0.4008 11.2152 11.2152 12.0755 12.0755 12.1194 12.1194 14.9954 14.9954 16.0401 16.0401 16.0774 16.0774 16.9261 16.9261 k = 0.1077-0.0622 0.0879 ( 945 PWs) bands (ev): -28.4521 -28.4521 -9.1909 -9.1909 -7.7736 -7.7736 -7.6977 -7.6977 -0.3700 -0.3700 11.0951 11.0951 12.0518 12.0518 12.0967 12.0967 14.9330 14.9330 16.1286 16.1286 16.1660 16.1660 16.9640 16.9640 k = 0.1154-0.0666 0.0942 ( 945 PWs) bands (ev): -28.4496 -28.4496 -9.1998 -9.1998 -7.7887 -7.7887 -7.7032 -7.7032 -0.3382 -0.3382 10.9760 10.9760 12.0281 12.0281 12.0740 12.0740 14.8683 14.8683 16.2212 16.2212 16.2589 16.2589 17.0027 17.0027 k = 0.1231-0.0711 0.1005 ( 949 PWs) bands (ev): -28.4469 -28.4469 -9.2091 -9.2091 -7.8044 -7.8044 -7.7091 -7.7091 -0.3056 -0.3056 10.8587 10.8587 12.0047 12.0047 12.0515 12.0515 14.8014 14.8014 16.3177 16.3177 16.3557 16.3557 17.0424 17.0424 k = 0.1308-0.0755 0.1068 ( 949 PWs) bands (ev): -28.4441 -28.4441 -9.2189 -9.2189 -7.8205 -7.8205 -7.7153 -7.7153 -0.2726 -0.2726 10.7441 10.7441 11.9817 11.9817 12.0296 12.0296 14.7329 14.7329 16.4177 16.4177 16.4560 16.4560 17.0833 17.0833 k = 0.1385-0.0799 0.1131 ( 950 PWs) bands (ev): -28.4411 -28.4411 -9.2291 -9.2291 -7.8371 -7.8371 -7.7218 -7.7218 -0.2394 -0.2394 10.6329 10.6329 11.9593 11.9593 12.0083 12.0083 14.6629 14.6629 16.5210 16.5210 16.5597 16.5597 17.1255 17.1255 k = 0.1462-0.0844 0.1193 ( 950 PWs) bands (ev): -28.4380 -28.4380 -9.2397 -9.2397 -7.8540 -7.8540 -7.7285 -7.7285 -0.2062 -0.2062 10.5255 10.5255 11.9376 11.9376 11.9877 11.9877 14.5918 14.5918 16.6272 16.6272 16.6663 16.6663 17.1692 17.1692 k = 0.1538-0.0888 0.1256 ( 950 PWs) bands (ev): -28.4349 -28.4349 -9.2507 -9.2507 -7.8711 -7.8711 -7.7355 -7.7355 -0.1734 -0.1734 10.4226 10.4226 11.9167 11.9167 11.9680 11.9680 14.5197 14.5197 16.7360 16.7360 16.7757 16.7757 17.2143 17.2143 k = 0.1615-0.0933 0.1319 ( 962 PWs) bands (ev): -28.4316 -28.4316 -9.2620 -9.2620 -7.8884 -7.8884 -7.7428 -7.7428 -0.1411 -0.1411 10.3245 10.3245 11.8968 11.8968 11.9492 11.9492 14.4470 14.4470 16.8470 16.8470 16.8873 16.8873 17.2610 17.2610 k = 0.1692-0.0977 0.1382 ( 962 PWs) bands (ev): -28.4282 -28.4282 -9.2735 -9.2735 -7.9059 -7.9059 -7.7502 -7.7502 -0.1096 -0.1096 10.2319 10.2319 11.8779 11.8779 11.9315 11.9315 14.3739 14.3739 16.9601 16.9601 17.0011 17.0011 17.3094 17.3094 k = 0.1769-0.1021 0.1445 ( 966 PWs) bands (ev): -28.4247 -28.4247 -9.2853 -9.2853 -7.9234 -7.9234 -7.7578 -7.7578 -0.0792 -0.0792 10.1449 10.1449 11.8601 11.8601 11.9149 11.9149 14.3006 14.3006 17.0748 17.0748 17.1167 17.1167 17.3595 17.3595 k = 0.1846-0.1066 0.1507 ( 966 PWs) bands (ev): -28.4211 -28.4211 -9.2973 -9.2973 -7.9409 -7.9409 -7.7656 -7.7656 -0.0502 -0.0502 10.0641 10.0641 11.8435 11.8435 11.8995 11.8995 14.2273 14.2273 17.1909 17.1909 17.2339 17.2339 17.4115 17.4115 k = 0.1923-0.1110 0.1570 ( 966 PWs) bands (ev): -28.4175 -28.4175 -9.3095 -9.3095 -7.9584 -7.9584 -7.7736 -7.7736 -0.0227 -0.0227 9.9896 9.9896 11.8281 11.8281 11.8854 11.8854 14.1541 14.1541 17.3075 17.3075 17.3524 17.3524 17.4657 17.4657 k = 0.2000-0.1155 0.1633 ( 966 PWs) bands (ev): -28.4137 -28.4137 -9.3219 -9.3219 -7.9758 -7.9758 -7.7817 -7.7817 0.0030 0.0030 9.9217 9.9217 11.8140 11.8140 11.8725 11.8725 14.0814 14.0814 17.4233 17.4233 17.4717 17.4717 17.5233 17.5233 k = 0.2077-0.1199 0.1696 ( 966 PWs) bands (ev): -28.4100 -28.4100 -9.3343 -9.3343 -7.9930 -7.9930 -7.7899 -7.7899 0.0267 0.0267 9.8608 9.8608 11.8011 11.8011 11.8609 11.8609 14.0091 14.0091 17.5320 17.5320 17.5903 17.5903 17.5917 17.5917 k = 0.2154-0.1244 0.1759 ( 966 PWs) bands (ev): -28.4061 -28.4061 -9.3469 -9.3469 -8.0101 -8.0101 -7.7982 -7.7982 0.0483 0.0483 9.8068 9.8068 11.7895 11.7895 11.8505 11.8505 13.9375 13.9375 17.6152 17.6152 17.6848 17.6848 17.7119 17.7119 k = 0.2231-0.1288 0.1821 ( 966 PWs) bands (ev): -28.4023 -28.4023 -9.3594 -9.3594 -8.0269 -8.0269 -7.8066 -7.8066 0.0675 0.0675 9.7600 9.7600 11.7792 11.7792 11.8415 11.8415 13.8667 13.8667 17.6808 17.6808 17.7985 17.7985 17.8319 17.8319 k = 0.2308-0.1332 0.1884 ( 974 PWs) bands (ev): -28.3984 -28.3984 -9.3720 -9.3720 -8.0435 -8.0435 -7.8151 -7.8151 0.0843 0.0843 9.7205 9.7205 11.7701 11.7701 11.8337 11.8337 13.7968 13.7968 17.7436 17.7436 17.9163 17.9163 17.9507 17.9507 k = 0.2385-0.1377 0.1947 ( 978 PWs) bands (ev): -28.3945 -28.3945 -9.3846 -9.3846 -8.0598 -8.0598 -7.8236 -7.8236 0.0986 0.0986 9.6882 9.6882 11.7623 11.7623 11.8272 11.8272 13.7280 13.7280 17.8066 17.8066 18.0349 18.0349 18.0661 18.0661 k = 0.2462-0.1421 0.2010 ( 982 PWs) bands (ev): -28.3905 -28.3905 -9.3970 -9.3970 -8.0757 -8.0757 -7.8322 -7.8322 0.1103 0.1103 9.6633 9.6633 11.7558 11.7558 11.8220 11.8220 13.6603 13.6603 17.8704 17.8704 18.1531 18.1531 18.1670 18.1670 k = 0.2538-0.1466 0.2073 ( 982 PWs) bands (ev): -28.3866 -28.3866 -9.4094 -9.4094 -8.0913 -8.0913 -7.8407 -7.8407 0.1193 0.1193 9.6456 9.6456 11.7505 11.7505 11.8180 11.8180 13.5939 13.5939 17.9354 17.9354 18.2317 18.2317 18.2706 18.2706 k = 0.2615-0.1510 0.2135 ( 982 PWs) bands (ev): -28.3826 -28.3826 -9.4216 -9.4216 -8.1065 -8.1065 -7.8492 -7.8492 0.1257 0.1257 9.6352 9.6352 11.7464 11.7464 11.8152 11.8152 13.5288 13.5288 18.0014 18.0014 18.2794 18.2794 18.3869 18.3869 k = 0.2692-0.1554 0.2198 ( 974 PWs) bands (ev): -28.3787 -28.3787 -9.4337 -9.4337 -8.1213 -8.1213 -7.8577 -7.8577 0.1294 0.1294 9.6319 9.6319 11.7435 11.7435 11.8136 11.8136 13.4652 13.4652 18.0685 18.0685 18.3237 18.3237 18.5016 18.5016 k = 0.2769-0.1599 0.2261 ( 974 PWs) bands (ev): -28.3748 -28.3748 -9.4456 -9.4456 -8.1357 -8.1357 -7.8661 -7.8661 0.1306 0.1306 9.6353 9.6353 11.7417 11.7417 11.8130 11.8130 13.4030 13.4030 18.1366 18.1366 18.3672 18.3672 18.6144 18.6144 k = 0.2846-0.1643 0.2324 ( 966 PWs) bands (ev): -28.3709 -28.3709 -9.4572 -9.4572 -8.1497 -8.1497 -7.8744 -7.8744 0.1292 0.1292 9.6455 9.6455 11.7410 11.7410 11.8135 11.8135 13.3425 13.3425 18.2055 18.2055 18.4105 18.4105 18.7248 18.7248 k = 0.2923-0.1688 0.2387 ( 966 PWs) bands (ev): -28.3670 -28.3670 -9.4686 -9.4686 -8.1632 -8.1632 -7.8826 -7.8826 0.1254 0.1254 9.6621 9.6621 11.7412 11.7412 11.8150 11.8150 13.2836 13.2836 18.2752 18.2752 18.4535 18.4535 18.8328 18.8328 k = 0.3000-0.1732 0.2449 ( 966 PWs) bands (ev): -28.3633 -28.3633 -9.4798 -9.4798 -8.1763 -8.1763 -7.8908 -7.8908 0.1194 0.1194 9.6847 9.6847 11.7424 11.7424 11.8174 11.8174 13.2264 13.2264 18.3455 18.3455 18.4962 18.4962 18.9379 18.9379 k = 0.3077-0.1776 0.2512 ( 974 PWs) bands (ev): -28.3595 -28.3595 -9.4907 -9.4907 -8.1889 -8.1889 -7.8988 -7.8988 0.1112 0.1112 9.7129 9.7129 11.7444 11.7444 11.8205 11.8205 13.1710 13.1710 18.4163 18.4163 18.5387 18.5387 19.0398 19.0398 k = 0.3154-0.1821 0.2575 ( 970 PWs) bands (ev): -28.3559 -28.3559 -9.5012 -9.5012 -8.2010 -8.2010 -7.9066 -7.9066 0.1010 0.1010 9.7467 9.7467 11.7472 11.7472 11.8245 11.8245 13.1174 13.1174 18.4874 18.4874 18.5809 18.5809 19.1384 19.1384 k = 0.3231-0.1865 0.2638 ( 962 PWs) bands (ev): -28.3523 -28.3523 -9.5114 -9.5114 -8.2126 -8.2126 -7.9143 -7.9143 0.0891 0.0891 9.7855 9.7855 11.7508 11.7508 11.8293 11.8293 13.0657 13.0657 18.5587 18.5587 18.6226 18.6226 19.2333 19.2333 k = 0.3308-0.1910 0.2701 ( 962 PWs) bands (ev): -28.3488 -28.3488 -9.5213 -9.5213 -8.2237 -8.2237 -7.9218 -7.9218 0.0756 0.0756 9.8286 9.8286 11.7551 11.7551 11.8346 11.8346 13.0159 13.0159 18.6299 18.6299 18.6638 18.6638 19.3244 19.3244 k = 0.3385-0.1954 0.2764 ( 962 PWs) bands (ev): -28.3454 -28.3454 -9.5308 -9.5308 -8.2343 -8.2343 -7.9290 -7.9290 0.0607 0.0607 9.8757 9.8757 11.7600 11.7600 11.8405 11.8405 12.9681 12.9681 18.7007 18.7007 18.7043 18.7043 19.4113 19.4113 k = 0.3462-0.1999 0.2826 ( 966 PWs) bands (ev): -28.3421 -28.3421 -9.5399 -9.5399 -8.2444 -8.2444 -7.9361 -7.9361 0.0447 0.0447 9.9263 9.9263 11.7653 11.7653 11.8469 11.8469 12.9222 12.9222 18.7440 18.7440 18.7710 18.7710 19.4939 19.4940 k = 0.3538-0.2043 0.2889 ( 966 PWs) bands (ev): -28.3389 -28.3389 -9.5487 -9.5487 -8.2541 -8.2541 -7.9429 -7.9429 0.0277 0.0277 9.9799 9.9799 11.7712 11.7712 11.8536 11.8536 12.8784 12.8784 18.7829 18.7829 18.8404 18.8404 19.5722 19.5722 k = 0.3615-0.2087 0.2952 ( 974 PWs) bands (ev): -28.3358 -28.3358 -9.5570 -9.5570 -8.2632 -8.2632 -7.9495 -7.9495 0.0100 0.0100 10.0358 10.0358 11.7773 11.7773 11.8607 11.8607 12.8367 12.8367 18.8207 18.8207 18.9086 18.9086 19.6458 19.6458 k = 0.3692-0.2132 0.3015 ( 974 PWs) bands (ev): -28.3329 -28.3329 -9.5649 -9.5649 -8.2718 -8.2718 -7.9558 -7.9558 -0.0081 -0.0081 10.0937 10.0937 11.7838 11.7838 11.8680 11.8680 12.7971 12.7971 18.8574 18.8574 18.9754 18.9754 19.7149 19.7149 k = 0.3769-0.2176 0.3078 ( 974 PWs) bands (ev): -28.3300 -28.3300 -9.5724 -9.5724 -8.2799 -8.2799 -7.9618 -7.9618 -0.0266 -0.0266 10.1528 10.1528 11.7904 11.7904 11.8754 11.8754 12.7596 12.7596 18.8928 18.8928 19.0403 19.0403 19.7794 19.7794 k = 0.3846-0.2221 0.3140 ( 970 PWs) bands (ev): -28.3273 -28.3273 -9.5795 -9.5795 -8.2875 -8.2875 -7.9675 -7.9675 -0.0451 -0.0451 10.2126 10.2126 11.7972 11.7972 11.8830 11.8830 12.7243 12.7243 18.9269 18.9269 19.1031 19.1031 19.8392 19.8392 k = 0.3923-0.2265 0.3203 ( 970 PWs) bands (ev): -28.3248 -28.3248 -9.5861 -9.5861 -8.2946 -8.2946 -7.9729 -7.9729 -0.0634 -0.0634 10.2724 10.2724 11.8041 11.8041 11.8904 11.8904 12.6912 12.6912 18.9594 18.9594 19.1632 19.1632 19.8944 19.8944 k = 0.4000-0.2309 0.3266 ( 962 PWs) bands (ev): -28.3224 -28.3224 -9.5923 -9.5923 -8.3011 -8.3011 -7.9780 -7.9780 -0.0814 -0.0814 10.3317 10.3317 11.8109 11.8109 11.8978 11.8978 12.6602 12.6602 18.9903 18.9903 19.2205 19.2205 19.9449 19.9449 k = 0.4077-0.2354 0.3329 ( 962 PWs) bands (ev): -28.3201 -28.3201 -9.5980 -9.5980 -8.3072 -8.3072 -7.9828 -7.9828 -0.0988 -0.0988 10.3898 10.3898 11.8175 11.8175 11.9050 11.9050 12.6315 12.6315 19.0195 19.0195 19.2743 19.2743 19.9910 19.9910 k = 0.4154-0.2398 0.3392 ( 962 PWs) bands (ev): -28.3180 -28.3180 -9.6033 -9.6033 -8.3128 -8.3128 -7.9872 -7.9872 -0.1155 -0.1155 10.4460 10.4460 11.8240 11.8240 11.9119 11.9119 12.6050 12.6050 19.0468 19.0468 19.3245 19.3245 20.0327 20.0327 k = 0.4231-0.2443 0.3454 ( 978 PWs) bands (ev): -28.3161 -28.3161 -9.6081 -9.6081 -8.3179 -8.3179 -7.9913 -7.9913 -0.1314 -0.1314 10.4997 10.4997 11.8300 11.8300 11.9183 11.9183 12.5807 12.5807 19.0721 19.0721 19.3707 19.3707 20.0700 20.0701 k = 0.4308-0.2487 0.3517 ( 978 PWs) bands (ev): -28.3144 -28.3144 -9.6125 -9.6125 -8.3225 -8.3225 -7.9950 -7.9950 -0.1462 -0.1462 10.5505 10.5505 11.8359 11.8359 11.9245 11.9245 12.5587 12.5587 19.0954 19.0954 19.4127 19.4127 20.1033 20.1033 k = 0.4385-0.2531 0.3580 ( 974 PWs) bands (ev): -28.3128 -28.3128 -9.6164 -9.6164 -8.3266 -8.3266 -7.9983 -7.9983 -0.1598 -0.1598 10.5977 10.5977 11.8413 11.8413 11.9302 11.9302 12.5390 12.5390 19.1165 19.1165 19.4502 19.4502 20.1326 20.1326 k = 0.4462-0.2576 0.3643 ( 974 PWs) bands (ev): -28.3114 -28.3114 -9.6199 -9.6199 -8.3302 -8.3302 -8.0013 -8.0013 -0.1722 -0.1722 10.6408 10.6408 11.8463 11.8463 11.9354 11.9354 12.5216 12.5216 19.1353 19.1353 19.4832 19.4832 20.1580 20.1580 k = 0.4538-0.2620 0.3706 ( 974 PWs) bands (ev): -28.3102 -28.3102 -9.6229 -9.6229 -8.3333 -8.3333 -8.0039 -8.0039 -0.1831 -0.1831 10.6792 10.6792 11.8508 11.8508 11.9400 11.9400 12.5065 12.5065 19.1519 19.1519 19.5115 19.5115 20.1797 20.1797 k = 0.4615-0.2665 0.3768 ( 974 PWs) bands (ev): -28.3091 -28.3091 -9.6254 -9.6254 -8.3359 -8.3359 -8.0061 -8.0061 -0.1925 -0.1925 10.7125 10.7125 11.8546 11.8546 11.9440 11.9440 12.4937 12.4937 19.1660 19.1660 19.5352 19.5352 20.1978 20.1978 k = 0.4692-0.2709 0.3831 ( 974 PWs) bands (ev): -28.3083 -28.3083 -9.6275 -9.6275 -8.3381 -8.3381 -8.0079 -8.0079 -0.2003 -0.2003 10.7404 10.7404 11.8579 11.8579 11.9473 11.9473 12.4832 12.4832 19.1776 19.1776 19.5543 19.5543 20.2124 20.2124 k = 0.4769-0.2754 0.3894 ( 982 PWs) bands (ev): -28.3076 -28.3076 -9.6291 -9.6291 -8.3398 -8.3398 -8.0093 -8.0093 -0.2065 -0.2065 10.7623 10.7623 11.8604 11.8604 11.9498 11.9498 12.4751 12.4751 19.1867 19.1867 19.5691 19.5691 20.2236 20.2236 k = 0.4846-0.2798 0.3957 ( 982 PWs) bands (ev): -28.3072 -28.3072 -9.6303 -9.6303 -8.3410 -8.3410 -8.0103 -8.0103 -0.2109 -0.2109 10.7783 10.7783 11.8622 11.8622 11.9517 11.9517 12.4692 12.4692 19.1932 19.1932 19.5795 19.5795 20.2316 20.2316 k = 0.4923-0.2842 0.4020 ( 982 PWs) bands (ev): -28.3069 -28.3069 -9.6310 -9.6310 -8.3417 -8.3417 -8.0109 -8.0109 -0.2136 -0.2136 10.7879 10.7879 11.8634 11.8634 11.9529 11.9529 12.4657 12.4657 19.1971 19.1971 19.5857 19.5857 20.2364 20.2364 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6312 -9.6312 -8.3419 -8.3419 -8.0111 -8.0111 -0.2144 -0.2144 10.7911 10.7911 11.8637 11.8637 11.9532 11.9532 12.4646 12.4646 19.1985 19.1985 19.5877 19.5877 20.2379 20.2379 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6312 -9.6312 -8.3419 -8.3419 -8.0111 -8.0111 -0.2144 -0.2144 10.7911 10.7911 11.8637 11.8637 11.9532 11.9532 12.4646 12.4646 19.1985 19.1985 19.5877 19.5877 20.2379 20.2379 k = 0.5000-0.2799 0.4144 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6312 -9.6312 -8.3419 -8.3419 -8.0114 -8.0114 -0.2134 -0.2134 10.7908 10.7908 11.8560 11.8560 11.9447 11.9447 12.4786 12.4786 19.2028 19.2028 19.5899 19.5899 20.2339 20.2339 k = 0.5000-0.2712 0.4206 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6310 -9.6310 -8.3419 -8.3419 -8.0123 -8.0123 -0.2101 -0.2101 10.7900 10.7900 11.8331 11.8331 11.9220 11.9220 12.5179 12.5179 19.2156 19.2156 19.5964 19.5964 20.2192 20.2192 k = 0.5000-0.2624 0.4268 ( 978 PWs) bands (ev): -28.3068 -28.3068 -9.6308 -9.6308 -8.3418 -8.3418 -8.0137 -8.0137 -0.2048 -0.2048 10.7886 10.7886 11.7967 11.7967 11.8900 11.8900 12.5761 12.5761 19.2360 19.2360 19.6080 19.6080 20.1889 20.1889 k = 0.5000-0.2537 0.4330 ( 974 PWs) bands (ev): -28.3067 -28.3067 -9.6305 -9.6305 -8.3418 -8.3418 -8.0157 -8.0157 -0.1974 -0.1974 10.7867 10.7867 11.7503 11.7503 11.8511 11.8511 12.6475 12.6475 19.2625 19.2625 19.6254 19.6254 20.1422 20.1422 k = 0.5000-0.2449 0.4392 ( 974 PWs) bands (ev): -28.3067 -28.3067 -9.6302 -9.6302 -8.3417 -8.3417 -8.0182 -8.0182 -0.1879 -0.1879 10.7843 10.7843 11.6979 11.6979 11.8057 11.8057 12.7283 12.7283 19.2929 19.2929 19.6499 19.6499 20.0814 20.0814 k = 0.5000-0.2362 0.4454 ( 974 PWs) bands (ev): -28.3067 -28.3067 -9.6298 -9.6298 -8.3415 -8.3415 -8.0213 -8.0213 -0.1765 -0.1765 10.7813 10.7813 11.6423 11.6423 11.7540 11.7540 12.8162 12.8162 19.3249 19.3249 19.6824 19.6824 20.0094 20.0094 k = 0.5000-0.2274 0.4515 ( 970 PWs) bands (ev): -28.3067 -28.3067 -9.6293 -9.6293 -8.3413 -8.3413 -8.0249 -8.0249 -0.1633 -0.1633 10.7779 10.7779 11.5856 11.5856 11.6963 11.6963 12.9096 12.9096 19.3560 19.3560 19.7223 19.7223 19.9299 19.9299 k = 0.5000-0.2187 0.4577 ( 962 PWs) bands (ev): -28.3066 -28.3066 -9.6287 -9.6287 -8.3410 -8.3410 -8.0290 -8.0290 -0.1483 -0.1483 10.7741 10.7741 11.5288 11.5288 11.6331 11.6331 13.0077 13.0077 19.3847 19.3847 19.7552 19.7552 19.8593 19.8593 k = 0.5000-0.2099 0.4639 ( 962 PWs) bands (ev): -28.3066 -28.3066 -9.6281 -9.6281 -8.3407 -8.3407 -8.0336 -8.0336 -0.1316 -0.1316 10.7698 10.7698 11.4721 11.4721 11.5653 11.5653 13.1099 13.1099 19.4101 19.4101 19.7068 19.7068 19.8726 19.8726 k = 0.5000-0.2012 0.4701 ( 962 PWs) bands (ev): -28.3066 -28.3066 -9.6275 -9.6275 -8.3402 -8.3402 -8.0386 -8.0386 -0.1134 -0.1134 10.7651 10.7651 11.4155 11.4155 11.4946 11.4946 13.2157 13.2157 19.4322 19.4322 19.6076 19.6076 19.9390 19.9390 k = 0.5000-0.1925 0.4763 ( 962 PWs) bands (ev): -28.3066 -28.3066 -9.6268 -9.6268 -8.3397 -8.3397 -8.0440 -8.0440 -0.0939 -0.0939 10.7601 10.7601 11.3576 11.3576 11.4233 11.4233 13.3249 13.3249 19.4511 19.4511 19.4969 19.4969 20.0185 20.0185 k = 0.5000-0.1837 0.4825 ( 962 PWs) bands (ev): -28.3065 -28.3065 -9.6261 -9.6261 -8.3390 -8.3390 -8.0498 -8.0498 -0.0731 -0.0731 10.7547 10.7547 11.2950 11.2950 11.3560 11.3560 13.4372 13.4372 19.3777 19.3777 19.4697 19.4697 20.1046 20.1046 k = 0.5000-0.1750 0.4887 ( 966 PWs) bands (ev): -28.3065 -28.3065 -9.6253 -9.6253 -8.3382 -8.3382 -8.0560 -8.0560 -0.0514 -0.0514 10.7490 10.7490 11.2242 11.2242 11.2969 11.2969 13.5525 13.5525 19.2546 19.2546 19.4853 19.4853 20.1935 20.1936 k = 0.5000-0.1662 0.4948 ( 970 PWs) bands (ev): -28.3065 -28.3065 -9.6246 -9.6246 -8.3373 -8.3373 -8.0625 -8.0625 -0.0287 -0.0287 10.7430 10.7430 11.1468 11.1468 11.2455 11.2455 13.6706 13.6706 19.1269 19.1269 19.5000 19.5000 20.2656 20.2656 k = 0.5000-0.1575 0.5010 ( 970 PWs) bands (ev): -28.3065 -28.3065 -9.6238 -9.6238 -8.3362 -8.3362 -8.0692 -8.0692 -0.0054 -0.0054 10.7366 10.7366 11.0665 11.0665 11.1992 11.1992 13.7914 13.7914 18.9953 18.9953 19.5140 19.5140 20.2730 20.2730 k = 0.5000-0.1487 0.5072 ( 972 PWs) bands (ev): -28.3064 -28.3064 -9.6230 -9.6230 -8.3349 -8.3349 -8.0762 -8.0762 0.0183 0.0183 10.7296 10.7296 10.9856 10.9856 11.1565 11.1565 13.9148 13.9148 18.8603 18.8603 19.5273 19.5273 20.2745 20.2745 k = 0.5000-0.1400 0.5134 ( 970 PWs) bands (ev): -28.3064 -28.3064 -9.6222 -9.6222 -8.3335 -8.3335 -8.0834 -8.0834 0.0424 0.0424 10.7216 10.7216 10.9062 10.9062 11.1169 11.1169 14.0407 14.0407 18.7222 18.7222 19.5402 19.5402 20.2754 20.2754 k = 0.5000-0.1312 0.5196 ( 970 PWs) bands (ev): -28.3064 -28.3064 -9.6214 -9.6214 -8.3318 -8.3318 -8.0907 -8.0907 0.0664 0.0664 10.7107 10.7107 10.8309 10.8309 11.0799 11.0799 14.1691 14.1691 18.5814 18.5814 19.5526 19.5526 20.2763 20.2763 k = 0.5000-0.1225 0.5258 ( 970 PWs) bands (ev): -28.3063 -28.3063 -9.6206 -9.6206 -8.3300 -8.3300 -8.0981 -8.0981 0.0903 0.0903 10.6894 10.6894 10.7682 10.7682 11.0455 11.0455 14.2997 14.2997 18.4383 18.4383 19.5645 19.5645 20.2770 20.2770 k = 0.5000-0.1137 0.5320 ( 970 PWs) bands (ev): -28.3063 -28.3063 -9.6199 -9.6199 -8.3280 -8.3280 -8.1055 -8.1055 0.1138 0.1138 10.6424 10.6424 10.7340 10.7340 11.0136 11.0136 14.4325 14.4325 18.2930 18.2930 19.5761 19.5761 20.2777 20.2777 k = 0.5000-0.1050 0.5381 ( 972 PWs) bands (ev): -28.3063 -28.3063 -9.6192 -9.6192 -8.3259 -8.3259 -8.1129 -8.1129 0.1366 0.1366 10.5789 10.5789 10.7198 10.7198 10.9841 10.9841 14.5675 14.5675 18.1460 18.1460 19.5871 19.5871 20.2784 20.2784 k = 0.5000-0.0962 0.5443 ( 970 PWs) bands (ev): -28.3062 -28.3062 -9.6185 -9.6185 -8.3236 -8.3236 -8.1202 -8.1202 0.1586 0.1586 10.5137 10.5137 10.7115 10.7115 10.9570 10.9570 14.7045 14.7045 17.9973 17.9973 19.5976 19.5976 20.2791 20.2791 k = 0.5000-0.0875 0.5505 ( 968 PWs) bands (ev): -28.3062 -28.3062 -9.6179 -9.6179 -8.3211 -8.3211 -8.1274 -8.1274 0.1796 0.1796 10.4511 10.4511 10.7052 10.7052 10.9322 10.9322 14.8435 14.8435 17.8472 17.8472 19.6076 19.6076 20.2797 20.2797 k = 0.5000-0.0787 0.5567 ( 968 PWs) bands (ev): -28.3062 -28.3062 -9.6173 -9.6173 -8.3186 -8.3186 -8.1344 -8.1344 0.1993 0.1993 10.3924 10.3924 10.7001 10.7001 10.9098 10.9098 14.9843 14.9843 17.6961 17.6961 19.6169 19.6169 20.2803 20.2803 k = 0.5000-0.0700 0.5629 ( 968 PWs) bands (ev): -28.3061 -28.3061 -9.6167 -9.6167 -8.3160 -8.3160 -8.1410 -8.1410 0.2175 0.2175 10.3386 10.3386 10.6957 10.6957 10.8897 10.8897 15.1268 15.1268 17.5440 17.5440 19.6255 19.6255 20.2808 20.2808 k = 0.5000-0.0612 0.5691 ( 964 PWs) bands (ev): -28.3061 -28.3061 -9.6162 -9.6162 -8.3134 -8.3134 -8.1472 -8.1472 0.2341 0.2341 10.2901 10.2901 10.6920 10.6920 10.8720 10.8720 15.2710 15.2710 17.3912 17.3912 19.6333 19.6333 20.2814 20.2814 k = 0.5000-0.0525 0.5753 ( 968 PWs) bands (ev): -28.3061 -28.3061 -9.6158 -9.6158 -8.3109 -8.3109 -8.1530 -8.1530 0.2488 0.2488 10.2472 10.2472 10.6888 10.6888 10.8565 10.8565 15.4167 15.4167 17.2378 17.2378 19.6402 19.6402 20.2818 20.2818 k = 0.5000-0.0437 0.5814 ( 968 PWs) bands (ev): -28.3061 -28.3061 -9.6154 -9.6154 -8.3085 -8.3085 -8.1581 -8.1581 0.2616 0.2616 10.2105 10.2105 10.6862 10.6862 10.8434 10.8434 15.5638 15.5638 17.0841 17.0841 19.6462 19.6462 20.2822 20.2822 k = 0.5000-0.0350 0.5876 ( 968 PWs) bands (ev): -28.3061 -28.3061 -9.6151 -9.6151 -8.3064 -8.3064 -8.1626 -8.1626 0.2722 0.2722 10.1801 10.1801 10.6841 10.6841 10.8326 10.8326 15.7121 15.7121 16.9303 16.9303 19.6511 19.6511 20.2825 20.2825 k = 0.5000-0.0262 0.5938 ( 960 PWs) bands (ev): -28.3060 -28.3060 -9.6149 -9.6149 -8.3046 -8.3046 -8.1662 -8.1662 0.2806 0.2806 10.1562 10.1562 10.6826 10.6826 10.8243 10.8243 15.8616 15.8616 16.7764 16.7764 19.6551 19.6551 20.2828 20.2828 k = 0.5000-0.0175 0.6000 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6147 -9.6147 -8.3032 -8.3032 -8.1688 -8.1688 0.2867 0.2867 10.1392 10.1392 10.6815 10.6815 10.8182 10.8182 16.0121 16.0121 16.6229 16.6229 19.6580 19.6580 20.2830 20.2830 k = 0.5000-0.0087 0.6062 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3024 -8.3024 -8.1705 -8.1705 0.2903 0.2903 10.1288 10.1288 10.6808 10.6808 10.8146 10.8146 16.1633 16.1633 16.4699 16.4699 19.6597 19.6597 20.2831 20.2831 k = 0.5000-0.0000 0.6124 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3021 -8.3021 -8.1710 -8.1710 0.2916 0.2916 10.1253 10.1253 10.6806 10.6806 10.8134 10.8134 16.3015 16.3015 16.3310 16.3310 19.6603 19.6603 20.2831 20.2831 k = 0.5000-0.0000 0.6124 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3021 -8.3021 -8.1710 -8.1710 0.2916 0.2916 10.1253 10.1253 10.6806 10.6806 10.8134 10.8134 16.3015 16.3015 16.3310 16.3310 19.6603 19.6603 20.2831 20.2831 k = 0.4946 0.0094 0.6124 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3027 -8.3027 -8.1702 -8.1702 0.2914 0.2914 10.1255 10.1255 10.6806 10.6806 10.8137 10.8137 16.2068 16.2068 16.4273 16.4273 19.6611 19.6611 20.2813 20.2813 k = 0.4891 0.0188 0.6124 ( 952 PWs) bands (ev): -28.3061 -28.3061 -9.6147 -9.6147 -8.3043 -8.3043 -8.1676 -8.1676 0.2909 0.2909 10.1260 10.1260 10.6808 10.6808 10.8147 10.8147 16.1009 16.1009 16.5377 16.5377 19.6639 19.6639 20.2759 20.2759 k = 0.4837 0.0282 0.6124 ( 958 PWs) bands (ev): -28.3062 -28.3062 -9.6148 -9.6148 -8.3070 -8.3070 -8.1636 -8.1636 0.2902 0.2902 10.1266 10.1266 10.6812 10.6812 10.8163 10.8163 15.9968 15.9968 16.6493 16.6493 19.6689 19.6689 20.2666 20.2666 k = 0.4783 0.0377 0.6124 ( 962 PWs) bands (ev): -28.3064 -28.3064 -9.6151 -9.6151 -8.3105 -8.3105 -8.1582 -8.1582 0.2891 0.2891 10.1272 10.1272 10.6819 10.6819 10.8186 10.8186 15.8951 15.8951 16.7617 16.7617 19.6765 19.6765 20.2533 20.2533 k = 0.4728 0.0471 0.6124 ( 962 PWs) bands (ev): -28.3065 -28.3065 -9.6153 -9.6153 -8.3146 -8.3146 -8.1517 -8.1517 0.2878 0.2878 10.1276 10.1276 10.6829 10.6829 10.8219 10.8219 15.7958 15.7958 16.8749 16.8749 19.6868 19.6868 20.2358 20.2358 k = 0.4674 0.0565 0.6124 ( 962 PWs) bands (ev): -28.3067 -28.3067 -9.6157 -9.6157 -8.3192 -8.3192 -8.1445 -8.1445 0.2862 0.2862 10.1277 10.1277 10.6842 10.6842 10.8261 10.8261 15.6992 15.6992 16.9886 16.9886 19.6999 19.6999 20.2140 20.2140 k = 0.4620 0.0659 0.6124 ( 966 PWs) bands (ev): -28.3069 -28.3069 -9.6161 -9.6161 -8.3241 -8.3241 -8.1366 -8.1366 0.2845 0.2845 10.1273 10.1273 10.6857 10.6857 10.8314 10.8314 15.6055 15.6055 17.1026 17.1026 19.7157 19.7157 20.1877 20.1877 k = 0.4565 0.0753 0.6124 ( 966 PWs) bands (ev): -28.3072 -28.3072 -9.6165 -9.6165 -8.3291 -8.3291 -8.1284 -8.1284 0.2826 0.2826 10.1265 10.1265 10.6875 10.6875 10.8379 10.8379 15.5149 15.5149 17.2169 17.2169 19.7341 19.7341 20.1570 20.1570 k = 0.4511 0.0847 0.6124 ( 964 PWs) bands (ev): -28.3074 -28.3074 -9.6170 -9.6170 -8.3342 -8.3342 -8.1200 -8.1200 0.2805 0.2805 10.1251 10.1251 10.6893 10.6893 10.8458 10.8458 15.4278 15.4278 17.3314 17.3314 19.7549 19.7549 20.1219 20.1219 k = 0.4457 0.0941 0.6124 ( 970 PWs) bands (ev): -28.3076 -28.3076 -9.6175 -9.6175 -8.3391 -8.3391 -8.1115 -8.1115 0.2784 0.2784 10.1230 10.1230 10.6910 10.6910 10.8548 10.8548 15.3443 15.3443 17.4456 17.4456 19.7775 19.7775 20.0827 20.0827 k = 0.4402 0.1035 0.6124 ( 970 PWs) bands (ev): -28.3079 -28.3079 -9.6180 -9.6180 -8.3439 -8.3439 -8.1032 -8.1032 0.2762 0.2762 10.1204 10.1204 10.6927 10.6927 10.8651 10.8651 15.2648 15.2648 17.5594 17.5594 19.8010 19.8010 20.0400 20.0400 k = 0.4348 0.1130 0.6124 ( 974 PWs) bands (ev): -28.3081 -28.3081 -9.6185 -9.6185 -8.3485 -8.3485 -8.0951 -8.0951 0.2740 0.2740 10.1174 10.1174 10.6942 10.6942 10.8764 10.8764 15.1897 15.1897 17.6724 17.6724 19.8233 19.8233 19.9957 19.9957 k = 0.4293 0.1224 0.6124 ( 974 PWs) bands (ev): -28.3083 -28.3083 -9.6190 -9.6190 -8.3528 -8.3528 -8.0873 -8.0873 0.2718 0.2718 10.1140 10.1140 10.6956 10.6956 10.8886 10.8886 15.1193 15.1193 17.7844 17.7844 19.8378 19.8378 19.9562 19.9562 k = 0.4239 0.1318 0.6124 ( 970 PWs) bands (ev): -28.3086 -28.3086 -9.6195 -9.6195 -8.3568 -8.3568 -8.0799 -8.0799 0.2697 0.2697 10.1103 10.1103 10.6967 10.6967 10.9012 10.9012 15.0540 15.0540 17.8949 17.8949 19.8267 19.8267 19.9392 19.9392 k = 0.4185 0.1412 0.6124 ( 974 PWs) bands (ev): -28.3088 -28.3088 -9.6200 -9.6200 -8.3605 -8.3605 -8.0731 -8.0731 0.2676 0.2676 10.1064 10.1064 10.6977 10.6977 10.9139 10.9139 14.9942 14.9942 18.0033 18.0033 19.7839 19.7839 19.9506 19.9506 k = 0.4130 0.1506 0.6124 ( 974 PWs) bands (ev): -28.3090 -28.3090 -9.6205 -9.6205 -8.3638 -8.3638 -8.0669 -8.0669 0.2658 0.2658 10.1027 10.1027 10.6985 10.6985 10.9263 10.9263 14.9402 14.9402 18.1088 18.1088 19.7266 19.7266 19.9731 19.9731 k = 0.4076 0.1600 0.6124 ( 968 PWs) bands (ev): -28.3091 -28.3091 -9.6209 -9.6209 -8.3667 -8.3667 -8.0614 -8.0614 0.2641 0.2641 10.0991 10.0991 10.6992 10.6992 10.9381 10.9381 14.8925 14.8925 18.2105 18.2105 19.6641 19.6641 19.9979 19.9979 k = 0.4022 0.1694 0.6124 ( 965 PWs) bands (ev): -28.3092 -28.3092 -9.6212 -9.6212 -8.3691 -8.3691 -8.0566 -8.0566 0.2626 0.2626 10.0958 10.0958 10.6997 10.6997 10.9489 10.9489 14.8515 14.8515 18.3068 18.3068 19.5998 19.5998 20.0220 20.0220 k = 0.3967 0.1789 0.6124 ( 965 PWs) bands (ev): -28.3094 -28.3094 -9.6215 -9.6215 -8.3712 -8.3712 -8.0526 -8.0526 0.2613 0.2613 10.0930 10.0930 10.7001 10.7001 10.9582 10.9582 14.8174 14.8174 18.3955 18.3955 19.5368 19.5368 20.0437 20.0437 k = 0.3913 0.1883 0.6124 ( 965 PWs) bands (ev): -28.3095 -28.3095 -9.6218 -9.6218 -8.3728 -8.3728 -8.0495 -8.0495 0.2603 0.2603 10.0906 10.0906 10.7004 10.7004 10.9658 10.9658 14.7905 14.7905 18.4736 18.4736 19.4786 19.4786 20.0618 20.0618 k = 0.3859 0.1977 0.6124 ( 967 PWs) bands (ev): -28.3095 -28.3095 -9.6219 -9.6219 -8.3739 -8.3739 -8.0472 -8.0472 0.2596 0.2596 10.0889 10.0889 10.7006 10.7006 10.9714 10.9714 14.7711 14.7711 18.5363 18.5363 19.4299 19.4299 20.0755 20.0755 k = 0.3804 0.2071 0.6124 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6220 -9.6220 -8.3746 -8.3746 -8.0459 -8.0459 0.2591 0.2591 10.0878 10.0878 10.7007 10.7007 10.9749 10.9749 14.7594 14.7594 18.5779 18.5779 19.3967 19.3967 20.0840 20.0840 k = 0.3750 0.2165 0.6124 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.3750 0.2165 0.6124 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.3696 0.2134 0.6035 ( 967 PWs) bands (ev): -28.3102 -28.3102 -9.6220 -9.6220 -8.3782 -8.3782 -8.0417 -8.0417 0.2912 0.2912 10.0060 10.0060 10.6948 10.6948 10.9222 10.9222 14.8992 14.8992 18.5019 18.5019 19.3146 19.3146 20.0831 20.0831 k = 0.3641 0.2102 0.5946 ( 969 PWs) bands (ev): -28.3108 -28.3108 -9.6219 -9.6219 -8.3813 -8.3813 -8.0373 -8.0373 0.3233 0.3233 9.9263 9.9263 10.6890 10.6890 10.8700 10.8700 15.0455 15.0455 18.4118 18.4118 19.2425 19.2425 20.0744 20.0744 k = 0.3587 0.2071 0.5857 ( 969 PWs) bands (ev): -28.3115 -28.3115 -9.6218 -9.6218 -8.3841 -8.3841 -8.0324 -8.0324 0.3550 0.3550 9.8487 9.8487 10.6829 10.6829 10.8200 10.8200 15.1945 15.1945 18.3223 18.3223 19.1688 19.1688 20.0610 20.0610 k = 0.3533 0.2040 0.5769 ( 969 PWs) bands (ev): -28.3124 -28.3124 -9.6218 -9.6218 -8.3866 -8.3866 -8.0269 -8.0269 0.3862 0.3862 9.7734 9.7734 10.6754 10.6754 10.7735 10.7735 15.3459 15.3459 18.2336 18.2336 19.0934 19.0934 20.0428 20.0428 k = 0.3478 0.2008 0.5680 ( 969 PWs) bands (ev): -28.3132 -28.3132 -9.6216 -9.6216 -8.3886 -8.3886 -8.0210 -8.0210 0.4168 0.4168 9.7005 9.7005 10.6631 10.6631 10.7343 10.7343 15.4994 15.4994 18.1457 18.1457 19.0167 19.0167 20.0202 20.0202 k = 0.3424 0.1977 0.5591 ( 969 PWs) bands (ev): -28.3142 -28.3142 -9.6215 -9.6215 -8.3902 -8.3902 -8.0145 -8.0145 0.4466 0.4466 9.6303 9.6303 10.6395 10.6395 10.7088 10.7088 15.6547 15.6547 18.0586 18.0586 18.9387 18.9387 19.9932 19.9932 k = 0.3370 0.1945 0.5502 ( 973 PWs) bands (ev): -28.3153 -28.3153 -9.6212 -9.6212 -8.3912 -8.3912 -8.0077 -8.0077 0.4755 0.4755 9.5630 9.5630 10.6047 10.6047 10.6973 10.6973 15.8115 15.8115 17.9724 17.9724 18.8595 18.8595 19.9622 19.9622 k = 0.3315 0.1914 0.5414 ( 981 PWs) bands (ev): -28.3165 -28.3165 -9.6208 -9.6208 -8.3916 -8.3916 -8.0006 -8.0006 0.5032 0.5032 9.4988 9.4988 10.5661 10.5661 10.6926 10.6926 15.9694 15.9694 17.8871 17.8871 18.7793 18.7793 19.9275 19.9275 k = 0.3261 0.1883 0.5325 ( 973 PWs) bands (ev): -28.3177 -28.3177 -9.6202 -9.6202 -8.3913 -8.3913 -7.9931 -7.9931 0.5296 0.5296 9.4380 9.4380 10.5275 10.5275 10.6911 10.6911 16.1281 16.1281 17.8029 17.8029 18.6983 18.6983 19.8894 19.8894 k = 0.3207 0.1851 0.5236 ( 973 PWs) bands (ev): -28.3191 -28.3191 -9.6194 -9.6194 -8.3904 -8.3904 -7.9853 -7.9853 0.5546 0.5546 9.3807 9.3807 10.4902 10.4902 10.6917 10.6917 16.2870 16.2870 17.7196 17.7196 18.6165 18.6165 19.8482 19.8482 k = 0.3152 0.1820 0.5147 ( 967 PWs) bands (ev): -28.3206 -28.3206 -9.6183 -9.6183 -8.3888 -8.3888 -7.9773 -7.9773 0.5780 0.5780 9.3271 9.3271 10.4549 10.4549 10.6938 10.6938 16.4456 16.4456 17.6373 17.6373 18.5341 18.5341 19.8043 19.8043 k = 0.3098 0.1789 0.5059 ( 967 PWs) bands (ev): -28.3221 -28.3221 -9.6170 -9.6170 -8.3865 -8.3865 -7.9691 -7.9691 0.5997 0.5997 9.2774 9.2774 10.4218 10.4218 10.6973 10.6973 16.6032 16.6032 17.5560 17.5560 18.4511 18.4511 19.7579 19.7579 k = 0.3043 0.1757 0.4970 ( 967 PWs) bands (ev): -28.3238 -28.3238 -9.6154 -9.6154 -8.3835 -8.3835 -7.9607 -7.9607 0.6196 0.6196 9.2317 9.2317 10.3912 10.3912 10.7021 10.7021 16.7593 16.7593 17.4759 17.4759 18.3678 18.3678 19.7094 19.7094 k = 0.2989 0.1726 0.4881 ( 967 PWs) bands (ev): -28.3256 -28.3256 -9.6134 -9.6134 -8.3798 -8.3798 -7.9522 -7.9522 0.6374 0.6374 9.1902 9.1902 10.3632 10.3632 10.7082 10.7082 16.9129 16.9129 17.3971 17.3971 18.2843 18.2843 19.6592 19.6592 k = 0.2935 0.1694 0.4792 ( 967 PWs) bands (ev): -28.3275 -28.3275 -9.6109 -9.6109 -8.3754 -8.3754 -7.9435 -7.9435 0.6532 0.6532 9.1531 9.1531 10.3380 10.3380 10.7157 10.7157 17.0629 17.0629 17.3198 17.3198 18.2006 18.2006 19.6076 19.6076 k = 0.2880 0.1663 0.4704 ( 963 PWs) bands (ev): -28.3295 -28.3295 -9.6081 -9.6081 -8.3702 -8.3702 -7.9348 -7.9348 0.6667 0.6667 9.1207 9.1207 10.3156 10.3156 10.7246 10.7246 17.2017 17.2017 17.2508 17.2508 18.1168 18.1168 19.5549 19.5549 k = 0.2826 0.1632 0.4615 ( 963 PWs) bands (ev): -28.3317 -28.3317 -9.6047 -9.6047 -8.3644 -8.3644 -7.9260 -7.9260 0.6779 0.6779 9.0927 9.0927 10.2960 10.2960 10.7348 10.7348 17.1638 17.1638 17.3545 17.3545 18.0332 18.0332 19.5015 19.5015 k = 0.2772 0.1600 0.4526 ( 963 PWs) bands (ev): -28.3339 -28.3339 -9.6009 -9.6009 -8.3579 -8.3579 -7.9171 -7.9171 0.6866 0.6866 9.0696 9.0696 10.2794 10.2794 10.7465 10.7465 17.0904 17.0904 17.4888 17.4888 17.9497 17.9497 19.4477 19.4477 k = 0.2717 0.1569 0.4437 ( 971 PWs) bands (ev): -28.3363 -28.3363 -9.5965 -9.5965 -8.3507 -8.3507 -7.9083 -7.9083 0.6929 0.6929 9.0513 9.0513 10.2659 10.2659 10.7597 10.7597 17.0176 17.0176 17.6164 17.6164 17.8666 17.8666 19.3938 19.3938 k = 0.2663 0.1538 0.4349 ( 971 PWs) bands (ev): -28.3387 -28.3387 -9.5916 -9.5916 -8.3429 -8.3429 -7.8994 -7.8994 0.6965 0.6965 9.0380 9.0380 10.2554 10.2554 10.7743 10.7743 16.9458 16.9458 17.7349 17.7349 17.7843 17.7843 19.3402 19.3402 k = 0.2609 0.1506 0.4260 ( 971 PWs) bands (ev): -28.3413 -28.3413 -9.5861 -9.5861 -8.3344 -8.3344 -7.8905 -7.8905 0.6976 0.6976 9.0298 9.0298 10.2480 10.2480 10.7905 10.7905 16.8753 16.8753 17.7010 17.7010 17.8447 17.8447 19.2872 19.2872 k = 0.2554 0.1475 0.4171 ( 971 PWs) bands (ev): -28.3439 -28.3439 -9.5799 -9.5799 -8.3253 -8.3253 -7.8817 -7.8817 0.6959 0.6959 9.0267 9.0267 10.2438 10.2438 10.8083 10.8083 16.8060 16.8060 17.6194 17.6194 17.9420 17.9420 19.2351 19.2351 k = 0.2500 0.1443 0.4082 ( 975 PWs) bands (ev): -28.3467 -28.3467 -9.5732 -9.5732 -8.3156 -8.3156 -7.8730 -7.8730 0.6916 0.6916 9.0287 9.0287 10.2427 10.2427 10.8275 10.8275 16.7381 16.7381 17.5383 17.5383 18.0265 18.0265 19.1838 19.1838 k = 0.2446 0.1412 0.3994 ( 967 PWs) bands (ev): -28.3496 -28.3496 -9.5659 -9.5659 -8.3053 -8.3053 -7.8643 -7.8643 0.6846 0.6846 9.0360 9.0360 10.2448 10.2448 10.8485 10.8485 16.6716 16.6716 17.4579 17.4579 18.0970 18.0970 19.1336 19.1336 k = 0.2391 0.1381 0.3905 ( 963 PWs) bands (ev): -28.3525 -28.3525 -9.5579 -9.5579 -8.2944 -8.2944 -7.8557 -7.8557 0.6748 0.6748 9.0485 9.0485 10.2502 10.2502 10.8710 10.8710 16.6065 16.6065 17.3784 17.3784 18.1527 18.1527 19.0838 19.0838 k = 0.2337 0.1349 0.3816 ( 967 PWs) bands (ev): -28.3556 -28.3556 -9.5494 -9.5494 -8.2830 -8.2830 -7.8472 -7.8472 0.6624 0.6624 9.0660 9.0660 10.2587 10.2587 10.8950 10.8950 16.5428 16.5428 17.2997 17.2997 18.1931 18.1931 19.0338 19.0338 k = 0.2283 0.1318 0.3727 ( 967 PWs) bands (ev): -28.3587 -28.3587 -9.5402 -9.5402 -8.2710 -8.2710 -7.8388 -7.8388 0.6474 0.6474 9.0888 9.0888 10.2705 10.2705 10.9206 10.9206 16.4806 16.4806 17.2220 17.2220 18.2184 18.2184 18.9825 18.9825 k = 0.2228 0.1286 0.3639 ( 961 PWs) bands (ev): -28.3619 -28.3619 -9.5304 -9.5304 -8.2585 -8.2584 -7.8305 -7.8305 0.6298 0.6298 9.1168 9.1168 10.2855 10.2855 10.9477 10.9477 16.4200 16.4200 17.1453 17.1453 18.2299 18.2299 18.9282 18.9282 k = 0.2174 0.1255 0.3550 ( 961 PWs) bands (ev): -28.3652 -28.3652 -9.5201 -9.5201 -8.2454 -8.2454 -7.8224 -7.8224 0.6097 0.6097 9.1498 9.1498 10.3038 10.3038 10.9764 10.9764 16.3609 16.3609 17.0698 17.0698 18.2285 18.2285 18.8693 18.8693 k = 0.2120 0.1224 0.3461 ( 965 PWs) bands (ev): -28.3686 -28.3686 -9.5092 -9.5092 -8.2319 -8.2319 -7.8144 -7.8144 0.5871 0.5871 9.1878 9.1878 10.3252 10.3252 11.0067 11.0067 16.3033 16.3033 16.9954 16.9954 18.2161 18.2161 18.8039 18.8039 k = 0.2065 0.1192 0.3372 ( 969 PWs) bands (ev): -28.3720 -28.3720 -9.4979 -9.4979 -8.2178 -8.2178 -7.8066 -7.8066 0.5622 0.5622 9.2307 9.2307 10.3498 10.3498 11.0383 11.0383 16.2474 16.2474 16.9222 16.9222 18.1948 18.1948 18.7309 18.7309 k = 0.2011 0.1161 0.3284 ( 967 PWs) bands (ev): -28.3755 -28.3755 -9.4860 -9.4860 -8.2033 -8.2033 -7.7989 -7.7989 0.5351 0.5351 9.2785 9.2785 10.3776 10.3776 11.0715 11.0715 16.1932 16.1932 16.8504 16.8504 18.1665 18.1665 18.6495 18.6495 k = 0.1957 0.1130 0.3195 ( 967 PWs) bands (ev): -28.3790 -28.3790 -9.4737 -9.4737 -8.1883 -8.1883 -7.7915 -7.7915 0.5058 0.5058 9.3310 9.3310 10.4084 10.4084 11.1061 11.1061 16.1406 16.1406 16.7798 16.7798 18.1325 18.1325 18.5594 18.5594 k = 0.1902 0.1098 0.3106 ( 957 PWs) bands (ev): -28.3826 -28.3826 -9.4610 -9.4610 -8.1729 -8.1729 -7.7841 -7.7841 0.4746 0.4746 9.3881 9.3881 10.4426 10.4426 11.1421 11.1421 16.0899 16.0899 16.7108 16.7108 18.0944 18.0944 18.4613 18.4613 k = 0.1848 0.1067 0.3017 ( 957 PWs) bands (ev): -28.3862 -28.3862 -9.4479 -9.4479 -8.1570 -8.1570 -7.7770 -7.7770 0.4415 0.4415 9.4497 9.4497 10.4795 10.4795 11.1793 11.1793 16.0409 16.0409 16.6431 16.6431 18.0531 18.0531 18.3558 18.3558 k = 0.1793 0.1035 0.2929 ( 957 PWs) bands (ev): -28.3898 -28.3898 -9.4345 -9.4345 -8.1407 -8.1407 -7.7701 -7.7701 0.4067 0.4067 9.5156 9.5156 10.5195 10.5195 11.2178 11.2178 15.9936 15.9936 16.5770 16.5770 18.0094 18.0094 18.2441 18.2441 k = 0.1739 0.1004 0.2840 ( 953 PWs) bands (ev): -28.3934 -28.3934 -9.4209 -9.4209 -8.1239 -8.1239 -7.7633 -7.7633 0.3703 0.3703 9.5858 9.5858 10.5624 10.5624 11.2574 11.2574 15.9482 15.9482 16.5124 16.5124 17.9640 17.9640 18.1274 18.1274 k = 0.1685 0.0973 0.2751 ( 949 PWs) bands (ev): -28.3971 -28.3971 -9.4071 -9.4071 -8.1068 -8.1068 -7.7568 -7.7568 0.3325 0.3325 9.6600 9.6600 10.6081 10.6081 11.2980 11.2980 15.9047 15.9047 16.4494 16.4494 17.9169 17.9169 18.0076 18.0076 k = 0.1630 0.0941 0.2662 ( 949 PWs) bands (ev): -28.4007 -28.4007 -9.3931 -9.3931 -8.0893 -8.0893 -7.7505 -7.7505 0.2935 0.2935 9.7379 9.7379 10.6565 10.6565 11.3396 11.3396 15.8631 15.8631 16.3880 16.3880 17.8621 17.8621 17.8920 17.8920 k = 0.1576 0.0910 0.2574 ( 953 PWs) bands (ev): -28.4044 -28.4044 -9.3790 -9.3790 -8.0715 -8.0715 -7.7443 -7.7443 0.2534 0.2534 9.8195 9.8195 10.7076 10.7076 11.3821 11.3821 15.8234 15.8234 16.3283 16.3283 17.7534 17.7534 17.8281 17.8281 k = 0.1522 0.0879 0.2485 ( 953 PWs) bands (ev): -28.4080 -28.4080 -9.3649 -9.3649 -8.0533 -8.0533 -7.7384 -7.7384 0.2124 0.2124 9.9046 9.9046 10.7613 10.7613 11.4252 11.4252 15.7857 15.7857 16.2704 16.2704 17.6288 17.6288 17.7795 17.7795 k = 0.1467 0.0847 0.2396 ( 953 PWs) bands (ev): -28.4116 -28.4116 -9.3509 -9.3509 -8.0349 -8.0349 -7.7327 -7.7327 0.1707 0.1707 9.9931 9.9931 10.8174 10.8174 11.4690 11.4690 15.7500 15.7500 16.2141 16.2141 17.5032 17.5032 17.7320 17.7320 k = 0.1413 0.0816 0.2307 ( 957 PWs) bands (ev): -28.4152 -28.4152 -9.3369 -9.3369 -8.0161 -8.0161 -7.7272 -7.7272 0.1284 0.1284 10.0845 10.0845 10.8758 10.8758 11.5132 11.5132 15.7164 15.7164 16.1597 16.1597 17.3782 17.3782 17.6849 17.6849 k = 0.1359 0.0784 0.2219 ( 951 PWs) bands (ev): -28.4187 -28.4187 -9.3230 -9.3230 -7.9972 -7.9972 -7.7219 -7.7219 0.0857 0.0857 10.1789 10.1789 10.9364 10.9364 11.5578 11.5578 15.6849 15.6849 16.1071 16.1071 17.2546 17.2546 17.6382 17.6382 k = 0.1304 0.0753 0.2130 ( 953 PWs) bands (ev): -28.4222 -28.4222 -9.3093 -9.3093 -7.9781 -7.9781 -7.7168 -7.7168 0.0429 0.0429 10.2759 10.2759 10.9990 10.9990 11.6025 11.6025 15.6553 15.6553 16.0563 16.0563 17.1328 17.1328 17.5919 17.5919 k = 0.1250 0.0722 0.2041 ( 953 PWs) bands (ev): -28.4257 -28.4257 -9.2959 -9.2959 -7.9589 -7.9589 -7.7119 -7.7119 -0.0001 -0.0001 10.3753 10.3753 11.0635 11.0635 11.6472 11.6472 15.6279 15.6279 16.0074 16.0074 17.0135 17.0135 17.5460 17.5460 k = 0.1196 0.0690 0.1952 ( 953 PWs) bands (ev): -28.4290 -28.4290 -9.2827 -9.2827 -7.9396 -7.9396 -7.7073 -7.7073 -0.0428 -0.0428 10.4769 10.4769 11.1296 11.1296 11.6918 11.6918 15.6025 15.6025 15.9604 15.9604 16.8969 16.8969 17.5005 17.5005 k = 0.1141 0.0659 0.1864 ( 953 PWs) bands (ev): -28.4323 -28.4323 -9.2699 -9.2699 -7.9203 -7.9203 -7.7029 -7.7029 -0.0853 -0.0853 10.5803 10.5803 11.1971 11.1971 11.7360 11.7360 15.5793 15.5793 15.9153 15.9153 16.7835 16.7835 17.4552 17.4552 k = 0.1087 0.0628 0.1775 ( 955 PWs) bands (ev): -28.4355 -28.4355 -9.2575 -9.2575 -7.9011 -7.9011 -7.6986 -7.6986 -0.1273 -0.1273 10.6853 10.6853 11.2659 11.2659 11.7798 11.7798 15.5581 15.5581 15.8722 15.8722 16.6735 16.6735 17.4101 17.4101 k = 0.1033 0.0596 0.1686 ( 955 PWs) bands (ev): -28.4386 -28.4386 -9.2455 -9.2455 -7.8820 -7.8820 -7.6946 -7.6946 -0.1685 -0.1685 10.7916 10.7916 11.3356 11.3356 11.8228 11.8228 15.5389 15.5389 15.8310 15.8310 16.5671 16.5671 17.3649 17.3649 k = 0.0978 0.0565 0.1597 ( 955 PWs) bands (ev): -28.4415 -28.4415 -9.2339 -9.2339 -7.8631 -7.8631 -7.6908 -7.6908 -0.2090 -0.2090 10.8987 10.8987 11.4060 11.4060 11.8650 11.8650 15.5217 15.5217 15.7919 15.7919 16.4646 16.4646 17.3195 17.3195 k = 0.0924 0.0533 0.1509 ( 953 PWs) bands (ev): -28.4444 -28.4444 -9.2228 -9.2228 -7.8445 -7.8445 -7.6873 -7.6873 -0.2484 -0.2484 11.0065 11.0065 11.4768 11.4768 11.9062 11.9062 15.5065 15.5065 15.7547 15.7547 16.3661 16.3661 17.2736 17.2736 k = 0.0870 0.0502 0.1420 ( 945 PWs) bands (ev): -28.4471 -28.4471 -9.2123 -9.2123 -7.8262 -7.8262 -7.6839 -7.6839 -0.2866 -0.2866 11.1144 11.1144 11.5476 11.5476 11.9462 11.9462 15.4932 15.4932 15.7197 15.7197 16.2719 16.2719 17.2268 17.2268 k = 0.0815 0.0471 0.1331 ( 945 PWs) bands (ev): -28.4498 -28.4498 -9.2023 -9.2023 -7.8085 -7.8085 -7.6807 -7.6807 -0.3235 -0.3235 11.2218 11.2218 11.6181 11.6181 11.9847 11.9847 15.4816 15.4816 15.6866 15.6866 16.1818 16.1818 17.1788 17.1788 k = 0.0761 0.0439 0.1242 ( 943 PWs) bands (ev): -28.4523 -28.4523 -9.1928 -9.1928 -7.7913 -7.7913 -7.6778 -7.6778 -0.3588 -0.3588 11.3285 11.3285 11.6878 11.6878 12.0216 12.0216 15.4717 15.4717 15.6557 15.6557 16.0963 16.0963 17.1293 17.1293 k = 0.0707 0.0408 0.1154 ( 947 PWs) bands (ev): -28.4546 -28.4546 -9.1840 -9.1840 -7.7747 -7.7747 -7.6750 -7.6750 -0.3925 -0.3925 11.4336 11.4336 11.7563 11.7563 12.0569 12.0569 15.4634 15.4634 15.6268 15.6268 16.0152 16.0152 17.0778 17.0778 k = 0.0652 0.0377 0.1065 ( 947 PWs) bands (ev): -28.4568 -28.4568 -9.1757 -9.1757 -7.7590 -7.7590 -7.6725 -7.6725 -0.4244 -0.4244 11.5367 11.5367 11.8231 11.8231 12.0902 12.0902 15.4566 15.4566 15.6001 15.6001 15.9387 15.9387 17.0244 17.0244 k = 0.0598 0.0345 0.0976 ( 947 PWs) bands (ev): -28.4589 -28.4589 -9.1681 -9.1681 -7.7440 -7.7440 -7.6702 -7.6702 -0.4543 -0.4543 11.6370 11.6370 11.8878 11.8878 12.1215 12.1215 15.4510 15.4510 15.5754 15.5754 15.8669 15.8669 16.9690 16.9690 k = 0.0543 0.0314 0.0887 ( 947 PWs) bands (ev): -28.4608 -28.4608 -9.1611 -9.1611 -7.7300 -7.7300 -7.6681 -7.6681 -0.4821 -0.4821 11.7338 11.7338 11.9498 11.9498 12.1507 12.1507 15.4465 15.4465 15.5529 15.5529 15.8000 15.8000 16.9122 16.9122 k = 0.0489 0.0282 0.0799 ( 947 PWs) bands (ev): -28.4625 -28.4625 -9.1548 -9.1548 -7.7170 -7.7170 -7.6661 -7.6661 -0.5077 -0.5077 11.8259 11.8259 12.0084 12.0084 12.1776 12.1776 15.4429 15.4429 15.5326 15.5326 15.7382 15.7382 16.8546 16.8546 k = 0.0435 0.0251 0.0710 ( 947 PWs) bands (ev): -28.4641 -28.4641 -9.1491 -9.1491 -7.7051 -7.7051 -7.6644 -7.6644 -0.5310 -0.5310 11.9126 11.9126 12.0633 12.0633 12.2022 12.2022 15.4400 15.4400 15.5143 15.5143 15.6816 15.6816 16.7974 16.7974 k = 0.0380 0.0220 0.0621 ( 945 PWs) bands (ev): -28.4655 -28.4655 -9.1440 -9.1440 -7.6944 -7.6944 -7.6629 -7.6629 -0.5517 -0.5517 11.9925 11.9925 12.1137 12.1137 12.2245 12.2245 15.4376 15.4376 15.4982 15.4982 15.6307 15.6307 16.7422 16.7422 k = 0.0326 0.0188 0.0532 ( 945 PWs) bands (ev): -28.4667 -28.4667 -9.1397 -9.1397 -7.6850 -7.6850 -7.6616 -7.6616 -0.5700 -0.5700 12.0642 12.0642 12.1593 12.1593 12.2444 12.2444 15.4354 15.4354 15.4839 15.4839 15.5861 15.5861 16.6903 16.6903 k = 0.0272 0.0157 0.0444 ( 941 PWs) bands (ev): -28.4677 -28.4677 -9.1360 -9.1360 -7.6769 -7.6769 -7.6605 -7.6605 -0.5855 -0.5855 12.1264 12.1264 12.1997 12.1997 12.2620 12.2620 15.4333 15.4333 15.4711 15.4711 15.5484 15.5484 16.6435 16.6435 k = 0.0217 0.0126 0.0355 ( 941 PWs) bands (ev): -28.4685 -28.4685 -9.1329 -9.1329 -7.6701 -7.6701 -7.6596 -7.6596 -0.5984 -0.5984 12.1768 12.1768 12.2350 12.2350 12.2775 12.2775 15.4311 15.4311 15.4591 15.4591 15.5190 15.5190 16.6030 16.6030 k = 0.0163 0.0094 0.0266 ( 941 PWs) bands (ev): -28.4692 -28.4692 -9.1306 -9.1306 -7.6649 -7.6649 -7.6589 -7.6589 -0.6084 -0.6084 12.2139 12.2139 12.2654 12.2654 12.2908 12.2908 15.4289 15.4289 15.4471 15.4471 15.4986 15.4986 16.5702 16.5702 k = 0.0109 0.0063 0.0177 ( 941 PWs) bands (ev): -28.4697 -28.4697 -9.1289 -9.1289 -7.6611 -7.6611 -7.6584 -7.6584 -0.6157 -0.6157 12.2377 12.2377 12.2897 12.2897 12.3015 12.3015 15.4270 15.4270 15.4360 15.4360 15.4867 15.4867 16.5460 16.5460 k = 0.0054 0.0031 0.0089 ( 941 PWs) bands (ev): -28.4700 -28.4700 -9.1279 -9.1279 -7.6588 -7.6588 -7.6581 -7.6581 -0.6200 -0.6200 12.2505 12.2505 12.3056 12.3056 12.3086 12.3086 15.4257 15.4257 15.4281 15.4281 15.4808 15.4808 16.5312 16.5312 k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -28.4701 -28.4701 -9.1275 -9.1275 -7.6580 -7.6580 -7.6580 -7.6580 -0.6215 -0.6215 12.2545 12.2545 12.3111 12.3111 12.3111 12.3111 15.4252 15.4252 15.4252 15.4252 15.4791 15.4791 16.5262 16.5262 k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -28.4701 -28.4701 -9.1275 -9.1275 -7.6580 -7.6580 -7.6580 -7.6580 -0.6215 -0.6215 12.2545 12.2545 12.3111 12.3111 12.3111 12.3111 15.4252 15.4252 15.4252 15.4252 15.4791 15.4791 16.5262 16.5262 k = 0.0089 0.0052 0.0036 ( 941 PWs) bands (ev): -28.4700 -28.4700 -9.1279 -9.1279 -7.6588 -7.6588 -7.6581 -7.6581 -0.6200 -0.6200 12.2505 12.2505 12.3061 12.3061 12.3079 12.3079 15.4265 15.4265 15.4273 15.4273 15.4808 15.4808 16.5313 16.5313 k = 0.0179 0.0103 0.0073 ( 941 PWs) bands (ev): -28.4697 -28.4697 -9.1289 -9.1289 -7.6612 -7.6612 -7.6583 -7.6583 -0.6156 -0.6156 12.2382 12.2382 12.2916 12.2916 12.2984 12.2984 15.4303 15.4303 15.4337 15.4337 15.4859 15.4859 16.5464 16.5464 k = 0.0268 0.0155 0.0109 ( 941 PWs) bands (ev): -28.4692 -28.4692 -9.1306 -9.1306 -7.6652 -7.6652 -7.6587 -7.6587 -0.6083 -0.6083 12.2166 12.2166 12.2691 12.2691 12.2828 12.2828 15.4362 15.4362 15.4442 15.4442 15.4946 15.4946 16.5714 16.5714 k = 0.0357 0.0206 0.0146 ( 941 PWs) bands (ev): -28.4685 -28.4685 -9.1330 -9.1330 -7.6708 -7.6708 -7.6592 -7.6592 -0.5981 -0.5981 12.1841 12.1841 12.2410 12.2410 12.2612 12.2612 15.4440 15.4440 15.4589 15.4589 15.5069 15.5069 16.6062 16.6062 k = 0.0446 0.0258 0.0182 ( 944 PWs) bands (ev): -28.4677 -28.4677 -9.1361 -9.1361 -7.6778 -7.6778 -7.6598 -7.6598 -0.5850 -0.5850 12.1396 12.1396 12.2092 12.2092 12.2339 12.2339 15.4529 15.4529 15.4776 15.4776 15.5231 15.5231 16.6503 16.6503 k = 0.0536 0.0309 0.0219 ( 944 PWs) bands (ev): -28.4666 -28.4666 -9.1398 -9.1398 -7.6864 -7.6864 -7.6606 -7.6606 -0.5692 -0.5692 12.0839 12.0839 12.1740 12.1740 12.2014 12.2014 15.4626 15.4626 15.5002 15.5002 15.5433 15.5433 16.7034 16.7034 k = 0.0625 0.0361 0.0255 ( 944 PWs) bands (ev): -28.4654 -28.4654 -9.1443 -9.1443 -7.6963 -7.6963 -7.6615 -7.6615 -0.5507 -0.5507 12.0185 12.0185 12.1353 12.1353 12.1638 12.1638 15.4729 15.4729 15.5267 15.5267 15.5674 15.5674 16.7650 16.7650 k = 0.0714 0.0412 0.0292 ( 944 PWs) bands (ev): -28.4640 -28.4640 -9.1494 -9.1494 -7.7075 -7.7075 -7.6625 -7.6625 -0.5295 -0.5295 11.9447 11.9447 12.0930 12.0930 12.1218 12.1218 15.4834 15.4834 15.5568 15.5568 15.5954 15.5954 16.8344 16.8344 k = 0.0804 0.0464 0.0328 ( 944 PWs) bands (ev): -28.4624 -28.4624 -9.1552 -9.1552 -7.7201 -7.7201 -7.6637 -7.6637 -0.5057 -0.5057 11.8638 11.8638 12.0471 12.0471 12.0756 12.0756 15.4942 15.4942 15.5904 15.5904 15.6273 15.6273 16.9110 16.9110 k = 0.0893 0.0515 0.0365 ( 950 PWs) bands (ev): -28.4607 -28.4607 -9.1618 -9.1618 -7.7338 -7.7338 -7.6650 -7.6650 -0.4795 -0.4795 11.7767 11.7767 11.9978 11.9978 12.0258 12.0258 15.5055 15.5055 15.6275 15.6275 15.6628 15.6628 16.9941 16.9941 k = 0.0982 0.0567 0.0401 ( 950 PWs) bands (ev): -28.4588 -28.4588 -9.1689 -9.1689 -7.7485 -7.7485 -7.6664 -7.6664 -0.4509 -0.4509 11.6844 11.6844 11.9456 11.9456 11.9727 11.9727 15.5172 15.5172 15.6680 15.6680 15.7018 15.7018 17.0831 17.0831 k = 0.1071 0.0619 0.0437 ( 950 PWs) bands (ev): -28.4567 -28.4567 -9.1768 -9.1768 -7.7643 -7.7643 -7.6679 -7.6679 -0.4201 -0.4201 11.5877 11.5877 11.8908 11.8908 11.9169 11.9169 15.5296 15.5296 15.7117 15.7117 15.7442 15.7442 17.1771 17.1771 k = 0.1161 0.0670 0.0474 ( 950 PWs) bands (ev): -28.4545 -28.4545 -9.1853 -9.1853 -7.7809 -7.7809 -7.6695 -7.6695 -0.3871 -0.3871 11.4872 11.4872 11.8336 11.8336 11.8587 11.8587 15.5430 15.5430 15.7586 15.7586 15.7899 15.7899 17.2756 17.2756 k = 0.1250 0.0722 0.0510 ( 950 PWs) bands (ev): -28.4521 -28.4521 -9.1945 -9.1945 -7.7984 -7.7984 -7.6713 -7.6713 -0.3521 -0.3521 11.3837 11.3837 11.7745 11.7745 11.7985 11.7985 15.5575 15.5575 15.8085 15.8085 15.8388 15.8388 17.3778 17.3778 k = 0.1339 0.0773 0.0547 ( 953 PWs) bands (ev): -28.4496 -28.4496 -9.2044 -9.2044 -7.8165 -7.8165 -7.6731 -7.6731 -0.3152 -0.3152 11.2776 11.2776 11.7138 11.7138 11.7367 11.7367 15.5732 15.5732 15.8615 15.8615 15.8908 15.8908 17.4832 17.4832 k = 0.1429 0.0825 0.0583 ( 947 PWs) bands (ev): -28.4470 -28.4470 -9.2149 -9.2149 -7.8351 -7.8351 -7.6750 -7.6750 -0.2766 -0.2766 11.1697 11.1697 11.6518 11.6518 11.6735 11.6735 15.5906 15.5906 15.9173 15.9173 15.9457 15.9457 17.5913 17.5913 k = 0.1518 0.0876 0.0620 ( 953 PWs) bands (ev): -28.4442 -28.4442 -9.2261 -9.2261 -7.8543 -7.8543 -7.6770 -7.6770 -0.2363 -0.2363 11.0601 11.0601 11.5889 11.5889 11.6094 11.6094 15.6097 15.6097 15.9760 15.9760 16.0036 16.0036 17.7013 17.7013 k = 0.1607 0.0928 0.0656 ( 953 PWs) bands (ev): -28.4414 -28.4414 -9.2378 -9.2378 -7.8737 -7.8737 -7.6791 -7.6791 -0.1945 -0.1945 10.9495 10.9495 11.5252 11.5252 11.5446 11.5446 15.6308 15.6308 16.0374 16.0374 16.0643 16.0643 17.8130 17.8130 k = 0.1696 0.0979 0.0693 ( 947 PWs) bands (ev): -28.4384 -28.4384 -9.2502 -9.2502 -7.8935 -7.8935 -7.6813 -7.6813 -0.1513 -0.1513 10.8383 10.8383 11.4612 11.4612 11.4794 11.4794 15.6540 15.6540 16.1015 16.1015 16.1278 16.1278 17.9257 17.9257 k = 0.1786 0.1031 0.0729 ( 950 PWs) bands (ev): -28.4353 -28.4353 -9.2632 -9.2632 -7.9134 -7.9134 -7.6835 -7.6835 -0.1070 -0.1070 10.7266 10.7266 11.3970 11.3970 11.4141 11.4141 15.6795 15.6795 16.1682 16.1682 16.1940 16.1940 18.0389 18.0389 k = 0.1875 0.1083 0.0765 ( 950 PWs) bands (ev): -28.4322 -28.4322 -9.2767 -9.2767 -7.9334 -7.9334 -7.6858 -7.6858 -0.0615 -0.0615 10.6150 10.6150 11.3328 11.3328 11.3488 11.3488 15.7075 15.7075 16.2375 16.2375 16.2627 16.2627 18.1522 18.1522 k = 0.1964 0.1134 0.0802 ( 956 PWs) bands (ev): -28.4289 -28.4289 -9.2908 -9.2908 -7.9533 -7.9533 -7.6882 -7.6882 -0.0151 -0.0151 10.5035 10.5035 11.2688 11.2688 11.2838 11.2838 15.7381 15.7381 16.3091 16.3091 16.3339 16.3339 18.2650 18.2650 k = 0.2054 0.1186 0.0838 ( 953 PWs) bands (ev): -28.4256 -28.4256 -9.3053 -9.3053 -7.9731 -7.9731 -7.6905 -7.6905 0.0321 0.0321 10.3927 10.3927 11.2053 11.2053 11.2193 11.2193 15.7715 15.7715 16.3832 16.3832 16.4076 16.4076 18.3771 18.3771 k = 0.2143 0.1237 0.0875 ( 953 PWs) bands (ev): -28.4223 -28.4223 -9.3203 -9.3203 -7.9928 -7.9928 -7.6930 -7.6930 0.0799 0.0799 10.2827 10.2827 11.1425 11.1425 11.1554 11.1554 15.8077 15.8077 16.4594 16.4594 16.4836 16.4836 18.4877 18.4877 k = 0.2232 0.1289 0.0911 ( 953 PWs) bands (ev): -28.4189 -28.4189 -9.3358 -9.3358 -8.0122 -8.0122 -7.6954 -7.6954 0.1282 0.1282 10.1737 10.1737 11.0804 11.0804 11.0923 11.0923 15.8468 15.8468 16.5378 16.5378 16.5617 16.5617 18.5964 18.5964 k = 0.2321 0.1340 0.0948 ( 953 PWs) bands (ev): -28.4154 -28.4154 -9.3516 -9.3516 -8.0312 -8.0312 -7.6979 -7.6979 0.1770 0.1770 10.0660 10.0660 11.0192 11.0192 11.0302 11.0302 15.8889 15.8889 16.6182 16.6182 16.6419 16.6419 18.7027 18.7027 k = 0.2411 0.1392 0.0984 ( 953 PWs) bands (ev): -28.4119 -28.4119 -9.3677 -9.3677 -8.0499 -8.0499 -7.7004 -7.7004 0.2259 0.2259 9.9597 9.9597 10.9591 10.9591 10.9692 10.9692 15.9340 15.9340 16.7005 16.7005 16.7241 16.7241 18.8061 18.8061 k = 0.2500 0.1443 0.1021 ( 947 PWs) bands (ev): -28.4085 -28.4085 -9.3842 -9.3842 -8.0681 -8.0681 -7.7028 -7.7028 0.2750 0.2750 9.8551 9.8551 10.9002 10.9002 10.9094 10.9094 15.9824 15.9824 16.7844 16.7844 16.8080 16.8080 18.9060 18.9060 k = 0.2589 0.1495 0.1057 ( 953 PWs) bands (ev): -28.4050 -28.4050 -9.4008 -9.4008 -8.0858 -8.0858 -7.7053 -7.7053 0.3240 0.3240 9.7523 9.7523 10.8425 10.8425 10.8509 10.8509 16.0338 16.0338 16.8699 16.8699 16.8936 16.8936 19.0018 19.0018 k = 0.2679 0.1546 0.1094 ( 953 PWs) bands (ev): -28.4015 -28.4015 -9.4176 -9.4176 -8.1030 -8.1030 -7.7078 -7.7078 0.3728 0.3728 9.6516 9.6516 10.7863 10.7863 10.7939 10.7939 16.0885 16.0885 16.9569 16.9569 16.9806 16.9806 19.0931 19.0931 k = 0.2768 0.1598 0.1130 ( 953 PWs) bands (ev): -28.3980 -28.3980 -9.4345 -9.4345 -8.1196 -8.1196 -7.7103 -7.7103 0.4213 0.4213 9.5530 9.5530 10.7316 10.7316 10.7384 10.7384 16.1463 16.1463 17.0450 17.0450 17.0689 17.0689 19.1791 19.1791 k = 0.2857 0.1650 0.1166 ( 956 PWs) bands (ev): -28.3946 -28.3946 -9.4515 -9.4515 -8.1356 -8.1356 -7.7127 -7.7127 0.4693 0.4693 9.4567 9.4567 10.6784 10.6784 10.6845 10.6845 16.2073 16.2073 17.1342 17.1342 17.1583 17.1583 19.2593 19.2593 k = 0.2946 0.1701 0.1203 ( 956 PWs) bands (ev): -28.3912 -28.3912 -9.4684 -9.4684 -8.1510 -8.1510 -7.7151 -7.7151 0.5168 0.5168 9.3630 9.3630 10.6269 10.6269 10.6323 10.6323 16.2715 16.2715 17.2241 17.2241 17.2485 17.2485 19.3330 19.3330 k = 0.3036 0.1753 0.1239 ( 962 PWs) bands (ev): -28.3879 -28.3879 -9.4852 -9.4852 -8.1657 -8.1657 -7.7175 -7.7175 0.5635 0.5635 9.2718 9.2718 10.5772 10.5772 10.5819 10.5819 16.3387 16.3387 17.3145 17.3145 17.3393 17.3393 19.3997 19.3997 k = 0.3125 0.1804 0.1276 ( 962 PWs) bands (ev): -28.3846 -28.3846 -9.5019 -9.5019 -8.1798 -8.1798 -7.7198 -7.7198 0.6093 0.6093 9.1835 9.1835 10.5293 10.5293 10.5333 10.5333 16.4091 16.4091 17.4052 17.4052 17.4304 17.4304 19.4588 19.4588 k = 0.3214 0.1856 0.1312 ( 962 PWs) bands (ev): -28.3814 -28.3814 -9.5183 -9.5183 -8.1932 -8.1932 -7.7220 -7.7220 0.6541 0.6541 9.0981 9.0981 10.4833 10.4833 10.4866 10.4866 16.4824 16.4824 17.4959 17.4959 17.5217 17.5217 19.5098 19.5098 k = 0.3304 0.1907 0.1349 ( 962 PWs) bands (ev): -28.3783 -28.3783 -9.5344 -9.5344 -8.2059 -8.2059 -7.7242 -7.7242 0.6978 0.6978 9.0159 9.0159 10.4391 10.4391 10.4419 10.4419 16.5586 16.5586 17.5863 17.5863 17.6126 17.6126 19.5522 19.5522 k = 0.3393 0.1959 0.1385 ( 962 PWs) bands (ev): -28.3753 -28.3753 -9.5502 -9.5502 -8.2180 -8.2180 -7.7263 -7.7263 0.7403 0.7403 8.9368 8.9368 10.3970 10.3970 10.3992 10.3992 16.6375 16.6375 17.6759 17.6759 17.7029 17.7029 19.5856 19.5856 k = 0.3482 0.2010 0.1422 ( 962 PWs) bands (ev): -28.3724 -28.3724 -9.5655 -9.5655 -8.2293 -8.2293 -7.7284 -7.7284 0.7813 0.7813 8.8611 8.8611 10.3569 10.3569 10.3586 10.3586 16.7191 16.7191 17.7646 17.7646 17.7923 17.7923 19.6096 19.6096 k = 0.3571 0.2062 0.1458 ( 962 PWs) bands (ev): -28.3696 -28.3696 -9.5804 -9.5804 -8.2400 -8.2400 -7.7303 -7.7303 0.8209 0.8209 8.7889 8.7889 10.3189 10.3189 10.3201 10.3201 16.8032 16.8032 17.8519 17.8519 17.8804 17.8804 19.6242 19.6242 k = 0.3661 0.2114 0.1494 ( 962 PWs) bands (ev): -28.3669 -28.3669 -9.5947 -9.5947 -8.2500 -8.2500 -7.7322 -7.7322 0.8588 0.8588 8.7203 8.7203 10.2830 10.2830 10.2838 10.2838 16.8895 16.8895 17.9374 17.9374 17.9668 17.9668 19.6292 19.6292 k = 0.3750 0.2165 0.1531 ( 950 PWs) bands (ev): -28.3643 -28.3643 -9.6083 -9.6083 -8.2593 -8.2593 -7.7340 -7.7340 0.8949 0.8949 8.6556 8.6556 10.2493 10.2493 10.2496 10.2496 16.9780 16.9780 18.0206 18.0206 18.0510 18.0510 19.6249 19.6249 k = 0.3839 0.2217 0.1567 ( 954 PWs) bands (ev): -28.3619 -28.3619 -9.6213 -9.6213 -8.2680 -8.2680 -7.7357 -7.7357 0.9291 0.9291 8.5946 8.5946 10.2176 10.2176 10.2177 10.2177 17.0680 17.0680 18.1012 18.1012 18.1325 18.1325 19.6110 19.6110 k = 0.3929 0.2268 0.1604 ( 951 PWs) bands (ev): -28.3596 -28.3596 -9.6335 -9.6335 -8.2759 -8.2759 -7.7372 -7.7372 0.9614 0.9614 8.5376 8.5376 10.1879 10.1879 10.1884 10.1884 17.1594 17.1594 18.1786 18.1786 18.2109 18.2109 19.5884 19.5884 k = 0.4018 0.2320 0.1640 ( 951 PWs) bands (ev): -28.3575 -28.3575 -9.6450 -9.6450 -8.2832 -8.2832 -7.7387 -7.7387 0.9915 0.9915 8.4847 8.4847 10.1605 10.1605 10.1613 10.1613 17.2519 17.2519 18.2524 18.2524 18.2857 18.2857 19.5575 19.5575 k = 0.4107 0.2371 0.1677 ( 963 PWs) bands (ev): -28.3555 -28.3555 -9.6556 -9.6556 -8.2899 -8.2899 -7.7401 -7.7401 1.0194 1.0194 8.4358 8.4358 10.1354 10.1354 10.1364 10.1364 17.3448 17.3448 18.3220 18.3220 18.3563 18.3563 19.5190 19.5190 k = 0.4196 0.2423 0.1713 ( 963 PWs) bands (ev): -28.3537 -28.3537 -9.6654 -9.6654 -8.2959 -8.2959 -7.7413 -7.7413 1.0450 1.0450 8.3914 8.3914 10.1126 10.1126 10.1139 10.1139 17.4376 17.4376 18.3870 18.3870 18.4223 18.4223 19.4739 19.4739 k = 0.4286 0.2474 0.1750 ( 963 PWs) bands (ev): -28.3521 -28.3521 -9.6742 -9.6742 -8.3012 -8.3012 -7.7424 -7.7424 1.0681 1.0681 8.3514 8.3514 10.0921 10.0921 10.0937 10.0937 17.5295 17.5295 18.4468 18.4468 18.4831 18.4831 19.4233 19.4233 k = 0.4375 0.2526 0.1786 ( 969 PWs) bands (ev): -28.3507 -28.3507 -9.6821 -9.6821 -8.3059 -8.3059 -7.7434 -7.7434 1.0888 1.0888 8.3158 8.3158 10.0740 10.0740 10.0758 10.0758 17.6194 17.6194 18.5009 18.5009 18.5382 18.5382 19.3685 19.3685 k = 0.4464 0.2577 0.1823 ( 969 PWs) bands (ev): -28.3494 -28.3494 -9.6890 -9.6890 -8.3100 -8.3100 -7.7443 -7.7443 1.1069 1.1069 8.2848 8.2848 10.0583 10.0583 10.0603 10.0603 17.7062 17.7062 18.5490 18.5490 18.5871 18.5871 19.3114 19.3114 k = 0.4554 0.2629 0.1859 ( 969 PWs) bands (ev): -28.3483 -28.3483 -9.6949 -9.6949 -8.3134 -8.3134 -7.7450 -7.7450 1.1223 1.1223 8.2585 8.2585 10.0450 10.0450 10.0472 10.0472 17.7879 17.7879 18.5904 18.5904 18.6294 18.6294 19.2539 19.2539 k = 0.4643 0.2681 0.1895 ( 969 PWs) bands (ev): -28.3475 -28.3475 -9.6998 -9.6998 -8.3162 -8.3162 -7.7457 -7.7457 1.1350 1.1350 8.2369 8.2369 10.0341 10.0341 10.0364 10.0364 17.8625 17.8625 18.6250 18.6250 18.6646 18.6646 19.1988 19.1988 k = 0.4732 0.2732 0.1932 ( 969 PWs) bands (ev): -28.3468 -28.3468 -9.7036 -9.7036 -8.3184 -8.3184 -7.7461 -7.7461 1.1449 1.1449 8.2200 8.2200 10.0256 10.0256 10.0280 10.0280 17.9267 17.9267 18.6522 18.6522 18.6925 18.6925 19.1493 19.1493 k = 0.4821 0.2784 0.1968 ( 969 PWs) bands (ev): -28.3463 -28.3463 -9.7063 -9.7063 -8.3199 -8.3199 -7.7465 -7.7465 1.1521 1.1521 8.2079 8.2079 10.0195 10.0195 10.0220 10.0220 17.9769 17.9769 18.6719 18.6719 18.7126 18.7126 19.1093 19.1093 k = 0.4911 0.2835 0.2005 ( 969 PWs) bands (ev): -28.3460 -28.3460 -9.7079 -9.7079 -8.3209 -8.3209 -7.7467 -7.7467 1.1563 1.1563 8.2006 8.2006 10.0159 10.0159 10.0184 10.0184 18.0093 18.0093 18.6838 18.6838 18.7248 18.7248 19.0831 19.0831 k = 0.5000 0.2887 0.2041 ( 960 PWs) bands (ev): -28.3458 -28.3458 -9.7084 -9.7084 -8.3212 -8.3212 -7.7467 -7.7467 1.1578 1.1578 8.1983 8.1983 10.0147 10.0147 10.0173 10.0173 18.0206 18.0206 18.6878 18.6878 18.7289 18.7289 19.0739 19.0739 k = 0.5000 0.2887 0.2041 ( 960 PWs) bands (ev): -28.3458 -28.3458 -9.7084 -9.7084 -8.3212 -8.3212 -7.7467 -7.7467 1.1578 1.1578 8.1983 8.1983 10.0147 10.0147 10.0173 10.0173 18.0206 18.0206 18.6878 18.6878 18.7289 18.7289 19.0739 19.0739 k = 0.5031 0.2797 0.2092 ( 967 PWs) bands (ev): -28.3458 -28.3458 -9.7083 -9.7083 -8.3213 -8.3213 -7.7472 -7.7472 1.1567 1.1567 8.2002 8.2002 10.0156 10.0156 10.0182 10.0182 18.0192 18.0192 18.6663 18.6663 18.7174 18.7174 19.1078 19.1078 k = 0.5062 0.2706 0.2143 ( 967 PWs) bands (ev): -28.3457 -28.3457 -9.7078 -9.7078 -8.3217 -8.3217 -7.7485 -7.7485 1.1534 1.1534 8.2062 8.2062 10.0183 10.0183 10.0211 10.0211 18.0149 18.0149 18.5961 18.5961 18.7112 18.7112 19.1873 19.1873 k = 0.5094 0.2616 0.2194 ( 967 PWs) bands (ev): -28.3455 -28.3455 -9.7069 -9.7069 -8.3224 -8.3224 -7.7506 -7.7506 1.1480 1.1480 8.2161 8.2161 10.0228 10.0228 10.0261 10.0261 18.0077 18.0077 18.5041 18.5041 18.7098 18.7098 19.2858 19.2858 k = 0.5125 0.2526 0.2245 ( 969 PWs) bands (ev): -28.3451 -28.3451 -9.7058 -9.7058 -8.3234 -8.3234 -7.7536 -7.7536 1.1405 1.1405 8.2299 8.2299 10.0289 10.0289 10.0330 10.0330 17.9969 17.9969 18.4057 18.4057 18.7096 18.7096 19.3920 19.3920 k = 0.5156 0.2436 0.2296 ( 969 PWs) bands (ev): -28.3447 -28.3447 -9.7043 -9.7043 -8.3246 -8.3246 -7.7574 -7.7574 1.1308 1.1308 8.2476 8.2476 10.0366 10.0366 10.0420 10.0420 17.9815 17.9815 18.3071 18.3071 18.7099 18.7099 19.5015 19.5015 k = 0.5188 0.2345 0.2347 ( 969 PWs) bands (ev): -28.3442 -28.3442 -9.7025 -9.7025 -8.3261 -8.3261 -7.7620 -7.7620 1.1192 1.1192 8.2691 8.2691 10.0459 10.0459 10.0530 10.0530 17.9587 17.9587 18.2131 18.2131 18.7106 18.7106 19.6119 19.6119 k = 0.5219 0.2255 0.2398 ( 969 PWs) bands (ev): -28.3437 -28.3437 -9.7004 -9.7004 -8.3279 -8.3279 -7.7673 -7.7673 1.1056 1.1056 8.2943 8.2943 10.0568 10.0568 10.0657 10.0657 17.9227 17.9227 18.1308 18.1308 18.7116 18.7116 19.7217 19.7217 k = 0.5250 0.2165 0.2449 ( 971 PWs) bands (ev): -28.3430 -28.3430 -9.6980 -9.6980 -8.3298 -8.3298 -7.7734 -7.7734 1.0902 1.0902 8.3230 8.3230 10.0693 10.0693 10.0803 10.0803 17.8656 17.8656 18.0687 18.0687 18.7131 18.7131 19.8296 19.8296 k = 0.5281 0.2075 0.2501 ( 968 PWs) bands (ev): -28.3423 -28.3423 -9.6954 -9.6954 -8.3320 -8.3320 -7.7802 -7.7802 1.0729 1.0729 8.3553 8.3553 10.0833 10.0833 10.0966 10.0966 17.7867 17.7867 18.0281 18.0281 18.7150 18.7150 19.9344 19.9344 k = 0.5312 0.1985 0.2552 ( 968 PWs) bands (ev): -28.3415 -28.3415 -9.6925 -9.6925 -8.3343 -8.3343 -7.7877 -7.7877 1.0539 1.0539 8.3909 8.3909 10.0987 10.0987 10.1144 10.1144 17.6945 17.6945 18.0009 18.0009 18.7174 18.7174 20.0349 20.0349 k = 0.5344 0.1894 0.2603 ( 966 PWs) bands (ev): -28.3406 -28.3406 -9.6894 -9.6894 -8.3369 -8.3369 -7.7957 -7.7957 1.0334 1.0334 8.4298 8.4298 10.1156 10.1156 10.1337 10.1337 17.5959 17.5959 17.9808 17.9808 18.7205 18.7205 20.1296 20.1296 k = 0.5375 0.1804 0.2654 ( 966 PWs) bands (ev): -28.3396 -28.3396 -9.6862 -9.6862 -8.3396 -8.3396 -7.8043 -7.8043 1.0114 1.0114 8.4716 8.4716 10.1339 10.1339 10.1543 10.1543 17.4942 17.4942 17.9645 17.9645 18.7243 18.7243 20.2171 20.2171 k = 0.5406 0.1714 0.2705 ( 960 PWs) bands (ev): -28.3386 -28.3386 -9.6827 -9.6827 -8.3424 -8.3424 -7.8134 -7.8134 0.9880 0.9880 8.5165 8.5165 10.1535 10.1535 10.1763 10.1763 17.3912 17.3912 17.9510 17.9510 18.7290 18.7290 20.2958 20.2958 k = 0.5437 0.1624 0.2756 ( 960 PWs) bands (ev): -28.3375 -28.3375 -9.6792 -9.6792 -8.3453 -8.3453 -7.8230 -7.8230 0.9633 0.9633 8.5640 8.5640 10.1743 10.1743 10.1993 10.1993 17.2874 17.2874 17.9396 17.9396 18.7345 18.7345 20.3644 20.3644 k = 0.5469 0.1534 0.2807 ( 964 PWs) bands (ev): -28.3364 -28.3364 -9.6755 -9.6755 -8.3483 -8.3483 -7.8330 -7.8330 0.9375 0.9375 8.6140 8.6140 10.1962 10.1962 10.2234 10.2234 17.1833 17.1833 17.9305 17.9305 18.7411 18.7411 20.4215 20.4215 k = 0.5500 0.1443 0.2858 ( 965 PWs) bands (ev): -28.3352 -28.3352 -9.6717 -9.6717 -8.3513 -8.3513 -7.8434 -7.8434 0.9108 0.9108 8.6664 8.6664 10.2192 10.2192 10.2483 10.2483 17.0790 17.0790 17.9236 17.9236 18.7488 18.7488 20.4664 20.4664 k = 0.5531 0.1353 0.2909 ( 969 PWs) bands (ev): -28.3340 -28.3340 -9.6680 -9.6680 -8.3544 -8.3544 -7.8540 -7.8540 0.8831 0.8831 8.7210 8.7210 10.2432 10.2432 10.2740 10.2740 16.9748 16.9748 17.9191 17.9191 18.7577 18.7577 20.4988 20.4988 k = 0.5563 0.1263 0.2960 ( 967 PWs) bands (ev): -28.3328 -28.3328 -9.6641 -9.6641 -8.3574 -8.3574 -7.8648 -7.8648 0.8546 0.8546 8.7775 8.7775 10.2681 10.2681 10.3005 10.3005 16.8708 16.8708 17.9171 17.9171 18.7679 18.7679 20.5190 20.5190 k = 0.5594 0.1173 0.3011 ( 965 PWs) bands (ev): -28.3315 -28.3315 -9.6604 -9.6604 -8.3604 -8.3604 -7.8758 -7.8758 0.8256 0.8256 8.8357 8.8357 10.2937 10.2937 10.3275 10.3275 16.7669 16.7669 17.9179 17.9179 18.7796 18.7796 20.5277 20.5277 k = 0.5625 0.1083 0.3062 ( 965 PWs) bands (ev): -28.3302 -28.3302 -9.6566 -9.6566 -8.3634 -8.3634 -7.8869 -7.8869 0.7960 0.7960 8.8955 8.8955 10.3200 10.3200 10.3551 10.3551 16.6632 16.6632 17.9216 17.9216 18.7927 18.7927 20.5260 20.5260 k = 0.5656 0.0992 0.3113 ( 967 PWs) bands (ev): -28.3289 -28.3289 -9.6530 -9.6530 -8.3662 -8.3662 -7.8980 -7.8980 0.7660 0.7660 8.9565 8.9565 10.3467 10.3467 10.3831 10.3831 16.5598 16.5598 17.9283 17.9283 18.8073 18.8073 20.5155 20.5155 k = 0.5687 0.0902 0.3164 ( 969 PWs) bands (ev): -28.3276 -28.3276 -9.6495 -9.6495 -8.3689 -8.3689 -7.9092 -7.9092 0.7358 0.7358 9.0186 9.0186 10.3736 10.3736 10.4116 10.4116 16.4568 16.4568 17.9381 17.9381 18.8236 18.8236 20.4975 20.4975 k = 0.5719 0.0812 0.3215 ( 971 PWs) bands (ev): -28.3262 -28.3262 -9.6461 -9.6461 -8.3714 -8.3714 -7.9202 -7.9202 0.7053 0.7053 9.0816 9.0816 10.4006 10.4006 10.4404 10.4404 16.3543 16.3543 17.9511 17.9511 18.8416 18.8416 20.4736 20.4736 k = 0.5750 0.0722 0.3266 ( 965 PWs) bands (ev): -28.3249 -28.3249 -9.6428 -9.6428 -8.3737 -8.3737 -7.9311 -7.9311 0.6749 0.6749 9.1452 9.1452 10.4276 10.4276 10.4698 10.4698 16.2522 16.2522 17.9674 17.9674 18.8612 18.8612 20.4453 20.4453 k = 0.5781 0.0631 0.3317 ( 967 PWs) bands (ev): -28.3236 -28.3236 -9.6398 -9.6398 -8.3759 -8.3759 -7.9418 -7.9418 0.6445 0.6445 9.2092 9.2092 10.4541 10.4541 10.4995 10.4995 16.1508 16.1508 17.9868 17.9868 18.8827 18.8827 20.4138 20.4138 k = 0.5813 0.0541 0.3368 ( 967 PWs) bands (ev): -28.3223 -28.3223 -9.6370 -9.6370 -8.3778 -8.3778 -7.9522 -7.9522 0.6143 0.6143 9.2734 9.2734 10.4800 10.4800 10.5298 10.5298 16.0500 16.0500 18.0095 18.0095 18.9058 18.9058 20.3803 20.3803 k = 0.5844 0.0451 0.3419 ( 967 PWs) bands (ev): -28.3210 -28.3210 -9.6344 -9.6344 -8.3794 -8.3794 -7.9623 -7.9623 0.5844 0.5844 9.3375 9.3375 10.5052 10.5052 10.5605 10.5605 15.9499 15.9499 18.0354 18.0354 18.9308 18.9308 20.3458 20.3458 k = 0.5875 0.0361 0.3470 ( 969 PWs) bands (ev): -28.3197 -28.3197 -9.6321 -9.6321 -8.3807 -8.3807 -7.9721 -7.9721 0.5549 0.5549 9.4014 9.4014 10.5293 10.5293 10.5916 10.5916 15.8506 15.8506 18.0643 18.0643 18.9575 18.9575 20.3113 20.3113 k = 0.5906 0.0271 0.3521 ( 965 PWs) bands (ev): -28.3185 -28.3185 -9.6300 -9.6300 -8.3818 -8.3818 -7.9814 -7.9814 0.5258 0.5258 9.4648 9.4648 10.5524 10.5524 10.6232 10.6232 15.7523 15.7523 18.0963 18.0963 18.9859 18.9859 20.2775 20.2775 k = 0.5938 0.0180 0.3572 ( 963 PWs) bands (ev): -28.3173 -28.3173 -9.6282 -9.6282 -8.3826 -8.3826 -7.9903 -7.9903 0.4973 0.4973 9.5276 9.5276 10.5742 10.5742 10.6550 10.6550 15.6550 15.6550 18.1311 18.1311 19.0160 19.0160 20.2453 20.2453 k = 0.5969 0.0090 0.3623 ( 965 PWs) bands (ev): -28.3162 -28.3162 -9.6266 -9.6266 -8.3830 -8.3830 -7.9987 -7.9987 0.4694 0.4694 9.5896 9.5896 10.5946 10.5946 10.6871 10.6871 15.5587 15.5587 18.1685 18.1685 19.0477 19.0477 20.2150 20.2150 k = 0.6000-0.0000 0.3674 ( 965 PWs) bands (ev): -28.3152 -28.3152 -9.6253 -9.6253 -8.3832 -8.3832 -8.0065 -8.0065 0.4423 0.4423 9.6506 9.6506 10.6135 10.6135 10.7194 10.7194 15.4637 15.4637 18.2085 18.2085 19.0810 19.0810 20.1873 20.1873 k = 0.6031-0.0090 0.3725 ( 965 PWs) bands (ev): -28.3142 -28.3142 -9.6243 -9.6243 -8.3831 -8.3831 -8.0138 -8.0138 0.4160 0.4160 9.7105 9.7105 10.6308 10.6308 10.7517 10.7517 15.3698 15.3698 18.2508 18.2508 19.1156 19.1156 20.1626 20.1626 k = 0.6062-0.0180 0.3776 ( 967 PWs) bands (ev): -28.3133 -28.3133 -9.6234 -9.6234 -8.3827 -8.3827 -8.0204 -8.0204 0.3905 0.3905 9.7691 9.7691 10.6464 10.6464 10.7841 10.7841 15.2774 15.2774 18.2952 18.2952 19.1516 19.1516 20.1412 20.1412 k = 0.6094-0.0271 0.3827 ( 973 PWs) bands (ev): -28.3124 -28.3124 -9.6228 -9.6228 -8.3820 -8.3820 -8.0263 -8.0263 0.3659 0.3659 9.8264 9.8264 10.6602 10.6602 10.8164 10.8164 15.1863 15.1863 18.3414 18.3414 19.1887 19.1887 20.1232 20.1232 k = 0.6125-0.0361 0.3878 ( 971 PWs) bands (ev): -28.3117 -28.3117 -9.6224 -9.6224 -8.3810 -8.3810 -8.0316 -8.0316 0.3424 0.3424 9.8821 9.8821 10.6721 10.6721 10.8487 10.8487 15.0968 15.0968 18.3893 18.3893 19.2268 19.2268 20.1089 20.1089 k = 0.6156-0.0451 0.3929 ( 970 PWs) bands (ev): -28.3110 -28.3110 -9.6222 -9.6222 -8.3798 -8.3798 -8.0362 -8.0362 0.3199 0.3199 9.9362 9.9362 10.6822 10.6822 10.8809 10.8809 15.0089 15.0089 18.4386 18.4386 19.2657 19.2657 20.0983 20.0983 k = 0.6188-0.0541 0.3980 ( 969 PWs) bands (ev): -28.3104 -28.3104 -9.6220 -9.6220 -8.3784 -8.3784 -8.0400 -8.0400 0.2984 0.2984 9.9886 9.9886 10.6902 10.6902 10.9128 10.9128 14.9227 14.9227 18.4891 18.4891 19.3051 19.3051 20.0912 20.0912 k = 0.6219-0.0631 0.4031 ( 967 PWs) bands (ev): -28.3100 -28.3100 -9.6220 -9.6220 -8.3767 -8.3767 -8.0431 -8.0431 0.2781 0.2781 10.0390 10.0390 10.6964 10.6964 10.9446 10.9446 14.8382 14.8382 18.5405 18.5405 19.3450 19.3450 20.0875 20.0875 k = 0.6250-0.0722 0.4082 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.6250-0.0722 0.4082 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.6196-0.0690 0.4171 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6220 -9.6220 -8.3746 -8.3746 -8.0459 -8.0459 0.2591 0.2591 10.0878 10.0878 10.7007 10.7007 10.9749 10.9749 14.7594 14.7594 18.5779 18.5779 19.3967 19.3967 20.0840 20.0840 k = 0.6141-0.0659 0.4260 ( 967 PWs) bands (ev): -28.3095 -28.3095 -9.6219 -9.6219 -8.3739 -8.3739 -8.0472 -8.0472 0.2596 0.2596 10.0889 10.0889 10.7006 10.7006 10.9714 10.9714 14.7711 14.7711 18.5363 18.5363 19.4299 19.4299 20.0755 20.0755 k = 0.6087-0.0628 0.4349 ( 965 PWs) bands (ev): -28.3095 -28.3095 -9.6218 -9.6218 -8.3728 -8.3728 -8.0495 -8.0495 0.2603 0.2603 10.0906 10.0906 10.7004 10.7004 10.9658 10.9658 14.7905 14.7905 18.4736 18.4736 19.4786 19.4786 20.0618 20.0618 k = 0.6033-0.0596 0.4437 ( 965 PWs) bands (ev): -28.3094 -28.3094 -9.6215 -9.6215 -8.3712 -8.3712 -8.0526 -8.0526 0.2613 0.2613 10.0930 10.0930 10.7001 10.7001 10.9582 10.9582 14.8174 14.8174 18.3955 18.3955 19.5368 19.5368 20.0437 20.0437 k = 0.5978-0.0565 0.4526 ( 965 PWs) bands (ev): -28.3092 -28.3092 -9.6212 -9.6212 -8.3691 -8.3691 -8.0566 -8.0566 0.2626 0.2626 10.0958 10.0958 10.6997 10.6997 10.9489 10.9489 14.8515 14.8515 18.3068 18.3068 19.5998 19.5998 20.0220 20.0220 k = 0.5924-0.0533 0.4615 ( 968 PWs) bands (ev): -28.3091 -28.3091 -9.6209 -9.6209 -8.3667 -8.3667 -8.0614 -8.0614 0.2641 0.2641 10.0991 10.0991 10.6992 10.6992 10.9381 10.9381 14.8925 14.8925 18.2105 18.2105 19.6641 19.6641 19.9979 19.9979 k = 0.5870-0.0502 0.4704 ( 974 PWs) bands (ev): -28.3090 -28.3090 -9.6205 -9.6205 -8.3638 -8.3638 -8.0669 -8.0669 0.2658 0.2658 10.1027 10.1027 10.6985 10.6985 10.9263 10.9263 14.9402 14.9402 18.1088 18.1088 19.7266 19.7266 19.9731 19.9731 k = 0.5815-0.0471 0.4792 ( 974 PWs) bands (ev): -28.3088 -28.3088 -9.6200 -9.6200 -8.3605 -8.3605 -8.0731 -8.0731 0.2676 0.2676 10.1064 10.1064 10.6977 10.6977 10.9139 10.9139 14.9942 14.9942 18.0033 18.0033 19.7839 19.7839 19.9506 19.9506 k = 0.5761-0.0439 0.4881 ( 970 PWs) bands (ev): -28.3086 -28.3086 -9.6195 -9.6195 -8.3568 -8.3568 -8.0799 -8.0799 0.2697 0.2697 10.1103 10.1103 10.6967 10.6967 10.9012 10.9012 15.0540 15.0540 17.8949 17.8949 19.8267 19.8267 19.9392 19.9392 k = 0.5707-0.0408 0.4970 ( 974 PWs) bands (ev): -28.3083 -28.3083 -9.6190 -9.6190 -8.3528 -8.3528 -8.0873 -8.0873 0.2718 0.2718 10.1140 10.1140 10.6956 10.6956 10.8886 10.8886 15.1193 15.1193 17.7844 17.7844 19.8378 19.8378 19.9562 19.9562 k = 0.5652-0.0377 0.5059 ( 974 PWs) bands (ev): -28.3081 -28.3081 -9.6185 -9.6185 -8.3485 -8.3485 -8.0951 -8.0951 0.2740 0.2740 10.1174 10.1174 10.6942 10.6942 10.8764 10.8764 15.1897 15.1897 17.6724 17.6724 19.8233 19.8233 19.9957 19.9957 k = 0.5598-0.0345 0.5147 ( 970 PWs) bands (ev): -28.3079 -28.3079 -9.6180 -9.6180 -8.3439 -8.3439 -8.1032 -8.1032 0.2762 0.2762 10.1204 10.1204 10.6927 10.6927 10.8651 10.8651 15.2648 15.2648 17.5594 17.5594 19.8010 19.8010 20.0400 20.0400 k = 0.5543-0.0314 0.5236 ( 970 PWs) bands (ev): -28.3076 -28.3076 -9.6175 -9.6175 -8.3391 -8.3391 -8.1115 -8.1115 0.2784 0.2784 10.1230 10.1230 10.6910 10.6910 10.8548 10.8548 15.3443 15.3443 17.4456 17.4456 19.7775 19.7775 20.0827 20.0827 k = 0.5489-0.0282 0.5325 ( 964 PWs) bands (ev): -28.3074 -28.3074 -9.6170 -9.6170 -8.3342 -8.3342 -8.1200 -8.1200 0.2805 0.2805 10.1251 10.1251 10.6893 10.6893 10.8458 10.8458 15.4278 15.4278 17.3314 17.3314 19.7549 19.7549 20.1219 20.1219 k = 0.5435-0.0251 0.5414 ( 966 PWs) bands (ev): -28.3072 -28.3072 -9.6165 -9.6165 -8.3291 -8.3291 -8.1284 -8.1284 0.2826 0.2826 10.1265 10.1265 10.6875 10.6875 10.8379 10.8379 15.5149 15.5149 17.2169 17.2169 19.7341 19.7341 20.1570 20.1570 k = 0.5380-0.0220 0.5502 ( 966 PWs) bands (ev): -28.3069 -28.3069 -9.6161 -9.6161 -8.3241 -8.3241 -8.1366 -8.1366 0.2845 0.2845 10.1273 10.1273 10.6857 10.6857 10.8314 10.8314 15.6055 15.6055 17.1026 17.1026 19.7157 19.7157 20.1877 20.1877 k = 0.5326-0.0188 0.5591 ( 962 PWs) bands (ev): -28.3067 -28.3067 -9.6157 -9.6157 -8.3192 -8.3192 -8.1445 -8.1445 0.2862 0.2862 10.1277 10.1277 10.6842 10.6842 10.8261 10.8261 15.6992 15.6992 16.9886 16.9886 19.6999 19.6999 20.2140 20.2140 k = 0.5272-0.0157 0.5680 ( 962 PWs) bands (ev): -28.3065 -28.3065 -9.6153 -9.6153 -8.3146 -8.3146 -8.1517 -8.1517 0.2878 0.2878 10.1276 10.1276 10.6829 10.6829 10.8219 10.8219 15.7958 15.7958 16.8749 16.8749 19.6868 19.6868 20.2358 20.2358 k = 0.5217-0.0126 0.5769 ( 962 PWs) bands (ev): -28.3064 -28.3064 -9.6151 -9.6151 -8.3105 -8.3105 -8.1582 -8.1582 0.2891 0.2891 10.1272 10.1272 10.6819 10.6819 10.8186 10.8186 15.8951 15.8951 16.7617 16.7617 19.6765 19.6765 20.2533 20.2533 k = 0.5163-0.0094 0.5857 ( 958 PWs) bands (ev): -28.3062 -28.3062 -9.6148 -9.6148 -8.3070 -8.3070 -8.1636 -8.1636 0.2902 0.2902 10.1266 10.1266 10.6812 10.6812 10.8163 10.8163 15.9968 15.9968 16.6493 16.6493 19.6689 19.6689 20.2666 20.2666 k = 0.5109-0.0063 0.5946 ( 952 PWs) bands (ev): -28.3061 -28.3061 -9.6147 -9.6147 -8.3043 -8.3043 -8.1676 -8.1676 0.2909 0.2909 10.1260 10.1260 10.6808 10.6808 10.8147 10.8147 16.1009 16.1009 16.5377 16.5377 19.6639 19.6639 20.2759 20.2759 k = 0.5054-0.0031 0.6035 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3027 -8.3027 -8.1702 -8.1702 0.2914 0.2914 10.1255 10.1255 10.6806 10.6806 10.8137 10.8137 16.2068 16.2068 16.4273 16.4273 19.6611 19.6611 20.2813 20.2813 k = 0.5000-0.0000 0.6124 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3021 -8.3021 -8.1710 -8.1710 0.2916 0.2916 10.1253 10.1253 10.6806 10.6806 10.8134 10.8134 16.3015 16.3015 16.3310 16.3310 19.6603 19.6603 20.2831 20.2831 k = 0.5000-0.0000 0.6124 ( 952 PWs) bands (ev): -28.3060 -28.3060 -9.6146 -9.6146 -8.3021 -8.3021 -8.1710 -8.1710 0.2916 0.2916 10.1253 10.1253 10.6806 10.6806 10.8134 10.8134 16.3015 16.3015 16.3310 16.3310 19.6603 19.6603 20.2831 20.2831 k = 0.5000 0.0063 0.6035 ( 952 PWs) bands (ev): -28.3061 -28.3061 -9.6146 -9.6146 -8.3029 -8.3029 -8.1699 -8.1699 0.2925 0.2925 10.1222 10.1222 10.6804 10.6804 10.8128 10.8128 16.3027 16.3027 16.3322 16.3322 19.6624 19.6624 20.2797 20.2797 k = 0.5000 0.0126 0.5946 ( 952 PWs) bands (ev): -28.3062 -28.3062 -9.6146 -9.6146 -8.3052 -8.3052 -8.1665 -8.1665 0.2953 0.2953 10.1128 10.1128 10.6797 10.6797 10.8110 10.8110 16.3061 16.3061 16.3359 16.3359 19.6687 19.6687 20.2695 20.2695 k = 0.5000 0.0188 0.5857 ( 960 PWs) bands (ev): -28.3064 -28.3064 -9.6148 -9.6148 -8.3088 -8.3088 -8.1612 -8.1612 0.3000 0.3000 10.0974 10.0974 10.6784 10.6784 10.8080 10.8080 16.3113 16.3113 16.3423 16.3423 19.6792 19.6792 20.2528 20.2528 k = 0.5000 0.0251 0.5769 ( 962 PWs) bands (ev): -28.3068 -28.3068 -9.6149 -9.6149 -8.3133 -8.3133 -8.1543 -8.1543 0.3065 0.3065 10.0763 10.0763 10.6764 10.6764 10.8036 10.8036 16.3181 16.3181 16.3521 16.3521 19.6938 19.6938 20.2297 20.2297 k = 0.5000 0.0314 0.5680 ( 962 PWs) bands (ev): -28.3072 -28.3072 -9.6151 -9.6151 -8.3185 -8.3185 -8.1460 -8.1460 0.3148 0.3148 10.0499 10.0499 10.6734 10.6734 10.7979 10.7979 16.3262 16.3262 16.3655 16.3655 19.7123 19.7123 20.2008 20.2008 k = 0.5000 0.0377 0.5591 ( 962 PWs) bands (ev): -28.3077 -28.3077 -9.6154 -9.6154 -8.3240 -8.3240 -8.1367 -8.1367 0.3249 0.3249 10.0186 10.0186 10.6694 10.6694 10.7908 10.7908 16.3354 16.3354 16.3827 16.3827 19.7344 19.7344 20.1666 20.1666 k = 0.5000 0.0439 0.5502 ( 962 PWs) bands (ev): -28.3083 -28.3083 -9.6158 -9.6158 -8.3297 -8.3297 -8.1266 -8.1266 0.3368 0.3368 9.9829 9.9829 10.6640 10.6640 10.7821 10.7821 16.3459 16.3459 16.4038 16.4038 19.7599 19.7599 20.1278 20.1278 k = 0.5000 0.0502 0.5414 ( 960 PWs) bands (ev): -28.3089 -28.3089 -9.6163 -9.6163 -8.3352 -8.3352 -8.1158 -8.1158 0.3503 0.3503 9.9431 9.9431 10.6572 10.6572 10.7719 10.7719 16.3578 16.3578 16.4285 16.4285 19.7881 19.7881 20.0851 20.0851 k = 0.5000 0.0565 0.5325 ( 960 PWs) bands (ev): -28.3097 -28.3097 -9.6169 -9.6169 -8.3406 -8.3406 -8.1045 -8.1045 0.3655 0.3655 9.8997 9.8997 10.6490 10.6490 10.7599 10.7599 16.3715 16.3715 16.4568 16.4568 19.8179 19.8179 20.0403 20.0403 k = 0.5000 0.0628 0.5236 ( 968 PWs) bands (ev): -28.3105 -28.3105 -9.6177 -9.6177 -8.3457 -8.3457 -8.0928 -8.0928 0.3823 0.3823 9.8529 9.8529 10.6391 10.6391 10.7461 10.7461 16.3869 16.3869 16.4885 16.4885 19.8461 19.8461 19.9967 19.9967 k = 0.5000 0.0690 0.5147 ( 970 PWs) bands (ev): -28.3114 -28.3114 -9.6186 -9.6186 -8.3504 -8.3504 -8.0807 -8.0807 0.4006 0.4006 9.8033 9.8033 10.6278 10.6278 10.7306 10.7306 16.4045 16.4045 16.5236 16.5236 19.8602 19.8602 19.9672 19.9672 k = 0.5000 0.0753 0.5059 ( 966 PWs) bands (ev): -28.3124 -28.3124 -9.6197 -9.6197 -8.3547 -8.3547 -8.0684 -8.0684 0.4204 0.4204 9.7511 9.7511 10.6151 10.6151 10.7134 10.7134 16.4243 16.4243 16.5619 16.5619 19.8379 19.8379 19.9744 19.9744 k = 0.5000 0.0816 0.4970 ( 962 PWs) bands (ev): -28.3134 -28.3134 -9.6209 -9.6209 -8.3585 -8.3585 -8.0560 -8.0560 0.4416 0.4416 9.6965 9.6965 10.6008 10.6008 10.6945 10.6945 16.4465 16.4465 16.6034 16.6034 19.7908 19.7908 20.0068 20.0068 k = 0.5000 0.0879 0.4881 ( 964 PWs) bands (ev): -28.3145 -28.3145 -9.6224 -9.6224 -8.3617 -8.3617 -8.0433 -8.0433 0.4640 0.4640 9.6400 9.6400 10.5851 10.5851 10.6740 10.6740 16.4712 16.4712 16.6479 16.6479 19.7356 19.7356 20.0477 20.0477 k = 0.5000 0.0941 0.4792 ( 960 PWs) bands (ev): -28.3156 -28.3156 -9.6241 -9.6241 -8.3644 -8.3644 -8.0306 -8.0306 0.4876 0.4876 9.5817 9.5817 10.5680 10.5680 10.6520 10.6520 16.4986 16.4986 16.6951 16.6951 19.6776 19.6776 20.0921 20.0921 k = 0.5000 0.1004 0.4704 ( 960 PWs) bands (ev): -28.3168 -28.3168 -9.6260 -9.6260 -8.3666 -8.3666 -8.0177 -8.0177 0.5124 0.5124 9.5220 9.5220 10.5497 10.5497 10.6286 10.6286 16.5288 16.5288 16.7450 16.7450 19.6182 19.6182 20.1382 20.1382 k = 0.5000 0.1067 0.4615 ( 962 PWs) bands (ev): -28.3181 -28.3181 -9.6281 -9.6281 -8.3682 -8.3682 -8.0049 -8.0049 0.5381 0.5381 9.4611 9.4611 10.5300 10.5300 10.6040 10.6040 16.5619 16.5619 16.7973 16.7973 19.5585 19.5585 20.1852 20.1852 k = 0.5000 0.1130 0.4526 ( 966 PWs) bands (ev): -28.3193 -28.3193 -9.6304 -9.6304 -8.3693 -8.3693 -7.9920 -7.9920 0.5648 0.5648 9.3992 9.3992 10.5093 10.5093 10.5784 10.5784 16.5980 16.5980 16.8518 16.8518 19.4989 19.4989 20.2321 20.2321 k = 0.5000 0.1192 0.4437 ( 964 PWs) bands (ev): -28.3206 -28.3206 -9.6330 -9.6330 -8.3698 -8.3698 -7.9791 -7.9791 0.5922 0.5922 9.3365 9.3365 10.4876 10.4876 10.5519 10.5519 16.6372 16.6372 16.9084 16.9084 19.4400 19.4400 20.2783 20.2783 k = 0.5000 0.1255 0.4349 ( 964 PWs) bands (ev): -28.3220 -28.3220 -9.6358 -9.6358 -8.3699 -8.3699 -7.9662 -7.9662 0.6203 0.6203 9.2735 9.2735 10.4649 10.4649 10.5247 10.5247 16.6796 16.6796 16.9666 16.9666 19.3820 19.3820 20.3230 20.3230 k = 0.5000 0.1318 0.4260 ( 964 PWs) bands (ev): -28.3233 -28.3233 -9.6388 -9.6388 -8.3695 -8.3695 -7.9534 -7.9534 0.6490 0.6490 9.2101 9.2101 10.4415 10.4415 10.4970 10.4970 16.7252 16.7252 17.0262 17.0262 19.3252 19.3252 20.3653 20.3653 k = 0.5000 0.1381 0.4171 ( 960 PWs) bands (ev): -28.3246 -28.3246 -9.6419 -9.6419 -8.3686 -8.3686 -7.9406 -7.9406 0.6780 0.6780 9.1468 9.1468 10.4174 10.4174 10.4690 10.4690 16.7741 16.7741 17.0871 17.0871 19.2699 19.2699 20.4043 20.4043 k = 0.5000 0.1443 0.4082 ( 960 PWs) bands (ev): -28.3260 -28.3260 -9.6453 -9.6453 -8.3673 -8.3673 -7.9280 -7.9280 0.7074 0.7074 9.0838 9.0838 10.3927 10.3927 10.4408 10.4408 16.8263 16.8263 17.1487 17.1487 19.2164 19.2164 20.4390 20.4390 k = 0.5000 0.1506 0.3994 ( 962 PWs) bands (ev): -28.3274 -28.3274 -9.6488 -9.6488 -8.3657 -8.3657 -7.9155 -7.9155 0.7369 0.7369 9.0212 9.0212 10.3677 10.3677 10.4126 10.4126 16.8819 16.8819 17.2108 17.2108 19.1648 19.1648 20.4681 20.4681 k = 0.5000 0.1569 0.3905 ( 962 PWs) bands (ev): -28.3287 -28.3287 -9.6524 -9.6524 -8.3638 -8.3638 -7.9032 -7.9032 0.7665 0.7665 8.9593 8.9593 10.3425 10.3425 10.3845 10.3845 16.9408 16.9408 17.2731 17.2731 19.1154 19.1154 20.4904 20.4904 k = 0.5000 0.1632 0.3816 ( 964 PWs) bands (ev): -28.3301 -28.3301 -9.6561 -9.6561 -8.3616 -8.3616 -7.8910 -7.8910 0.7959 0.7959 8.8984 8.8984 10.3173 10.3173 10.3566 10.3566 17.0031 17.0031 17.3351 17.3351 19.0682 19.0682 20.5047 20.5047 k = 0.5000 0.1694 0.3727 ( 964 PWs) bands (ev): -28.3314 -28.3314 -9.6599 -9.6599 -8.3591 -8.3591 -7.8791 -7.8791 0.8251 0.8251 8.8388 8.8388 10.2922 10.2922 10.3290 10.3290 17.0687 17.0687 17.3965 17.3965 19.0235 19.0235 20.5094 20.5094 k = 0.5000 0.1757 0.3639 ( 964 PWs) bands (ev): -28.3327 -28.3327 -9.6638 -9.6638 -8.3565 -8.3565 -7.8674 -7.8674 0.8539 0.8539 8.7805 8.7805 10.2675 10.2675 10.3020 10.3020 17.1377 17.1377 17.4570 17.4570 18.9815 18.9815 20.5034 20.5034 k = 0.5000 0.1820 0.3550 ( 966 PWs) bands (ev): -28.3339 -28.3339 -9.6676 -9.6676 -8.3538 -8.3538 -7.8560 -7.8560 0.8821 0.8821 8.7240 8.7240 10.2432 10.2432 10.2754 10.2754 17.2099 17.2099 17.5160 17.5160 18.9422 18.9422 20.4856 20.4856 k = 0.5000 0.1883 0.3461 ( 966 PWs) bands (ev): -28.3352 -28.3352 -9.6714 -9.6714 -8.3509 -8.3509 -7.8450 -7.8450 0.9097 0.9097 8.6693 8.6693 10.2197 10.2197 10.2496 10.2496 17.2853 17.2853 17.5733 17.5733 18.9059 18.9059 20.4554 20.4554 k = 0.5000 0.1945 0.3372 ( 964 PWs) bands (ev): -28.3363 -28.3363 -9.6752 -9.6752 -8.3481 -8.3481 -7.8343 -7.8343 0.9364 0.9364 8.6167 8.6167 10.1969 10.1969 10.2245 10.2245 17.3639 17.3639 17.6284 17.6284 18.8726 18.8726 20.4125 20.4125 k = 0.5000 0.2008 0.3284 ( 966 PWs) bands (ev): -28.3375 -28.3375 -9.6789 -9.6789 -8.3452 -8.3452 -7.8240 -7.8240 0.9622 0.9622 8.5665 8.5665 10.1751 10.1751 10.2003 10.2003 17.4455 17.4455 17.6809 17.6809 18.8425 18.8425 20.3574 20.3574 k = 0.5000 0.2071 0.3195 ( 964 PWs) bands (ev): -28.3385 -28.3385 -9.6825 -9.6825 -8.3423 -8.3423 -7.8142 -7.8142 0.9869 0.9869 8.5187 8.5187 10.1543 10.1543 10.1772 10.1772 17.5301 17.5301 17.7305 17.7305 18.8156 18.8156 20.2907 20.2907 k = 0.5000 0.2134 0.3106 ( 964 PWs) bands (ev): -28.3396 -28.3396 -9.6860 -9.6860 -8.3396 -8.3396 -7.8049 -7.8049 1.0104 1.0104 8.4737 8.4737 10.1347 10.1347 10.1552 10.1552 17.6175 17.6175 17.7768 17.7768 18.7920 18.7920 20.2137 20.2137 k = 0.5000 0.2196 0.3017 ( 964 PWs) bands (ev): -28.3405 -28.3405 -9.6893 -9.6893 -8.3369 -8.3369 -7.7962 -7.7962 1.0325 1.0325 8.4315 8.4315 10.1164 10.1164 10.1345 10.1345 17.7073 17.7073 17.8197 17.8197 18.7717 18.7717 20.1278 20.1278 k = 0.5000 0.2259 0.2929 ( 970 PWs) bands (ev): -28.3414 -28.3414 -9.6924 -9.6924 -8.3344 -8.3344 -7.7880 -7.7880 1.0532 1.0532 8.3924 8.3924 10.0994 10.0994 10.1150 10.1150 17.7983 17.7983 17.8600 17.8600 18.7547 18.7547 20.0343 20.0343 k = 0.5000 0.2322 0.2840 ( 966 PWs) bands (ev): -28.3422 -28.3422 -9.6953 -9.6953 -8.3320 -8.3320 -7.7805 -7.7805 1.0723 1.0723 8.3566 8.3566 10.0838 10.0838 10.0971 10.0971 17.8777 17.8777 17.9104 17.9104 18.7410 18.7410 19.9349 19.9349 k = 0.5000 0.2385 0.2751 ( 966 PWs) bands (ev): -28.3430 -28.3430 -9.6979 -9.6979 -8.3299 -8.3299 -7.7736 -7.7736 1.0896 1.0896 8.3240 8.3240 10.0697 10.0697 10.0808 10.0808 17.9164 17.9164 17.9992 17.9992 18.7302 18.7302 19.8308 19.8308 k = 0.5000 0.2447 0.2662 ( 968 PWs) bands (ev): -28.3436 -28.3436 -9.7003 -9.7003 -8.3279 -8.3279 -7.7675 -7.7675 1.1052 1.1052 8.2951 8.2951 10.0572 10.0572 10.0661 10.0661 17.9435 17.9435 18.0975 18.0975 18.7222 18.7222 19.7233 19.7233 k = 0.5000 0.2510 0.2574 ( 968 PWs) bands (ev): -28.3442 -28.3442 -9.7024 -9.7024 -8.3262 -8.3262 -7.7621 -7.7621 1.1189 1.1189 8.2697 8.2697 10.0462 10.0462 10.0532 10.0532 17.9655 17.9655 18.1984 18.1984 18.7165 18.7165 19.6137 19.6137 k = 0.5000 0.2573 0.2485 ( 968 PWs) bands (ev): -28.3447 -28.3447 -9.7042 -9.7042 -8.3247 -8.3247 -7.7575 -7.7575 1.1306 1.1306 8.2480 8.2480 10.0368 10.0368 10.0422 10.0422 17.9833 17.9833 18.3004 18.3004 18.7129 18.7129 19.5033 19.5033 k = 0.5000 0.2636 0.2396 ( 968 PWs) bands (ev): -28.3451 -28.3451 -9.7057 -9.7057 -8.3234 -8.3234 -7.7536 -7.7536 1.1403 1.1403 8.2302 8.2302 10.0290 10.0290 10.0332 10.0332 17.9972 17.9972 18.4025 18.4025 18.7109 18.7109 19.3936 19.3936 k = 0.5000 0.2698 0.2307 ( 968 PWs) bands (ev): -28.3455 -28.3455 -9.7069 -9.7069 -8.3224 -8.3224 -7.7506 -7.7506 1.1479 1.1479 8.2163 8.2163 10.0228 10.0228 10.0261 10.0261 18.0076 18.0076 18.5025 18.5025 18.7102 18.7102 19.2870 19.2870 k = 0.5000 0.2761 0.2219 ( 968 PWs) bands (ev): -28.3457 -28.3457 -9.7078 -9.7078 -8.3217 -8.3217 -7.7485 -7.7485 1.1534 1.1534 8.2063 8.2063 10.0183 10.0183 10.0212 10.0212 18.0149 18.0149 18.5953 18.5953 18.7112 18.7112 19.1880 19.1880 k = 0.5000 0.2824 0.2130 ( 968 PWs) bands (ev): -28.3458 -28.3458 -9.7083 -9.7083 -8.3213 -8.3213 -7.7472 -7.7472 1.1567 1.1567 8.2002 8.2002 10.0156 10.0156 10.0182 10.0182 18.0191 18.0191 18.6661 18.6661 18.7173 18.7173 19.1080 19.1080 k = 0.5000 0.2887 0.2041 ( 960 PWs) bands (ev): -28.3458 -28.3458 -9.7084 -9.7084 -8.3212 -8.3212 -7.7467 -7.7467 1.1578 1.1578 8.1983 8.1983 10.0147 10.0147 10.0173 10.0173 18.0206 18.0206 18.6878 18.6878 18.7289 18.7289 19.0739 19.0739 k = 0.5000 0.2887 0.2041 ( 960 PWs) bands (ev): -28.3458 -28.3458 -9.7084 -9.7084 -8.3212 -8.3212 -7.7467 -7.7467 1.1578 1.1578 8.1983 8.1983 10.0147 10.0147 10.0173 10.0173 18.0206 18.0206 18.6878 18.6878 18.7289 18.7289 19.0739 19.0739 k = 0.4969 0.2869 0.2143 ( 967 PWs) bands (ev): -28.3458 -28.3458 -9.7083 -9.7083 -8.3213 -8.3213 -7.7472 -7.7472 1.1567 1.1567 8.2002 8.2002 10.0156 10.0156 10.0182 10.0182 18.0192 18.0192 18.6663 18.6663 18.7174 18.7174 19.1078 19.1078 k = 0.4938 0.2851 0.2245 ( 967 PWs) bands (ev): -28.3457 -28.3457 -9.7078 -9.7078 -8.3217 -8.3217 -7.7485 -7.7485 1.1534 1.1534 8.2062 8.2062 10.0183 10.0183 10.0211 10.0211 18.0149 18.0149 18.5961 18.5961 18.7112 18.7112 19.1873 19.1873 k = 0.4906 0.2833 0.2347 ( 967 PWs) bands (ev): -28.3455 -28.3455 -9.7069 -9.7069 -8.3224 -8.3224 -7.7506 -7.7506 1.1480 1.1480 8.2161 8.2161 10.0228 10.0228 10.0261 10.0261 18.0077 18.0077 18.5041 18.5041 18.7098 18.7098 19.2858 19.2858 k = 0.4875 0.2815 0.2449 ( 969 PWs) bands (ev): -28.3451 -28.3451 -9.7058 -9.7058 -8.3234 -8.3234 -7.7536 -7.7536 1.1405 1.1405 8.2299 8.2299 10.0289 10.0289 10.0330 10.0330 17.9969 17.9969 18.4057 18.4057 18.7096 18.7096 19.3920 19.3920 k = 0.4844 0.2797 0.2552 ( 969 PWs) bands (ev): -28.3447 -28.3447 -9.7043 -9.7043 -8.3246 -8.3246 -7.7574 -7.7574 1.1308 1.1308 8.2476 8.2476 10.0366 10.0366 10.0420 10.0420 17.9815 17.9815 18.3071 18.3071 18.7099 18.7099 19.5015 19.5015 k = 0.4813 0.2778 0.2654 ( 969 PWs) bands (ev): -28.3442 -28.3442 -9.7025 -9.7025 -8.3261 -8.3261 -7.7620 -7.7620 1.1192 1.1192 8.2691 8.2691 10.0459 10.0459 10.0530 10.0530 17.9587 17.9587 18.2131 18.2131 18.7106 18.7106 19.6119 19.6119 k = 0.4781 0.2760 0.2756 ( 969 PWs) bands (ev): -28.3437 -28.3437 -9.7004 -9.7004 -8.3279 -8.3279 -7.7673 -7.7673 1.1056 1.1056 8.2943 8.2943 10.0568 10.0568 10.0657 10.0657 17.9227 17.9227 18.1308 18.1308 18.7116 18.7116 19.7217 19.7217 k = 0.4750 0.2742 0.2858 ( 971 PWs) bands (ev): -28.3430 -28.3430 -9.6980 -9.6980 -8.3298 -8.3298 -7.7734 -7.7734 1.0902 1.0902 8.3230 8.3230 10.0693 10.0693 10.0803 10.0803 17.8656 17.8656 18.0687 18.0687 18.7131 18.7131 19.8296 19.8296 k = 0.4719 0.2724 0.2960 ( 968 PWs) bands (ev): -28.3423 -28.3423 -9.6954 -9.6954 -8.3320 -8.3320 -7.7802 -7.7802 1.0729 1.0729 8.3553 8.3553 10.0833 10.0833 10.0966 10.0966 17.7867 17.7867 18.0281 18.0281 18.7150 18.7150 19.9344 19.9344 k = 0.4688 0.2706 0.3062 ( 968 PWs) bands (ev): -28.3415 -28.3415 -9.6925 -9.6925 -8.3343 -8.3343 -7.7877 -7.7877 1.0539 1.0539 8.3909 8.3909 10.0987 10.0987 10.1144 10.1144 17.6945 17.6945 18.0009 18.0009 18.7174 18.7174 20.0349 20.0349 k = 0.4656 0.2688 0.3164 ( 966 PWs) bands (ev): -28.3406 -28.3406 -9.6894 -9.6894 -8.3369 -8.3369 -7.7957 -7.7957 1.0334 1.0334 8.4298 8.4298 10.1156 10.1156 10.1337 10.1337 17.5959 17.5959 17.9808 17.9808 18.7205 18.7205 20.1296 20.1296 k = 0.4625 0.2670 0.3266 ( 966 PWs) bands (ev): -28.3396 -28.3396 -9.6862 -9.6862 -8.3396 -8.3396 -7.8043 -7.8043 1.0114 1.0114 8.4716 8.4716 10.1339 10.1339 10.1543 10.1543 17.4942 17.4942 17.9645 17.9645 18.7243 18.7243 20.2171 20.2171 k = 0.4594 0.2652 0.3368 ( 960 PWs) bands (ev): -28.3386 -28.3386 -9.6827 -9.6827 -8.3424 -8.3424 -7.8134 -7.8134 0.9880 0.9880 8.5165 8.5165 10.1535 10.1535 10.1763 10.1763 17.3912 17.3912 17.9510 17.9510 18.7290 18.7290 20.2958 20.2958 k = 0.4562 0.2634 0.3470 ( 960 PWs) bands (ev): -28.3375 -28.3375 -9.6792 -9.6792 -8.3453 -8.3453 -7.8230 -7.8230 0.9633 0.9633 8.5640 8.5640 10.1743 10.1743 10.1993 10.1993 17.2874 17.2874 17.9396 17.9396 18.7345 18.7345 20.3644 20.3644 k = 0.4531 0.2616 0.3572 ( 964 PWs) bands (ev): -28.3364 -28.3364 -9.6755 -9.6755 -8.3483 -8.3483 -7.8330 -7.8330 0.9375 0.9375 8.6140 8.6140 10.1962 10.1962 10.2234 10.2234 17.1833 17.1833 17.9305 17.9305 18.7411 18.7411 20.4215 20.4215 k = 0.4500 0.2598 0.3674 ( 965 PWs) bands (ev): -28.3352 -28.3352 -9.6717 -9.6717 -8.3513 -8.3513 -7.8434 -7.8434 0.9108 0.9108 8.6664 8.6664 10.2192 10.2192 10.2483 10.2483 17.0790 17.0790 17.9236 17.9236 18.7488 18.7488 20.4664 20.4664 k = 0.4469 0.2580 0.3776 ( 969 PWs) bands (ev): -28.3340 -28.3340 -9.6680 -9.6680 -8.3544 -8.3544 -7.8540 -7.8540 0.8831 0.8831 8.7210 8.7210 10.2432 10.2432 10.2740 10.2740 16.9748 16.9748 17.9191 17.9191 18.7577 18.7577 20.4988 20.4988 k = 0.4437 0.2562 0.3878 ( 967 PWs) bands (ev): -28.3328 -28.3328 -9.6641 -9.6641 -8.3574 -8.3574 -7.8648 -7.8648 0.8546 0.8546 8.7775 8.7775 10.2681 10.2681 10.3005 10.3005 16.8708 16.8708 17.9171 17.9171 18.7679 18.7679 20.5190 20.5190 k = 0.4406 0.2544 0.3980 ( 965 PWs) bands (ev): -28.3315 -28.3315 -9.6604 -9.6604 -8.3604 -8.3604 -7.8758 -7.8758 0.8256 0.8256 8.8357 8.8357 10.2937 10.2937 10.3275 10.3275 16.7669 16.7669 17.9179 17.9179 18.7796 18.7796 20.5277 20.5277 k = 0.4375 0.2526 0.4082 ( 965 PWs) bands (ev): -28.3302 -28.3302 -9.6566 -9.6566 -8.3634 -8.3634 -7.8869 -7.8869 0.7960 0.7960 8.8955 8.8955 10.3200 10.3200 10.3551 10.3551 16.6632 16.6632 17.9216 17.9216 18.7927 18.7927 20.5260 20.5260 k = 0.4344 0.2508 0.4185 ( 967 PWs) bands (ev): -28.3289 -28.3289 -9.6530 -9.6530 -8.3662 -8.3662 -7.8980 -7.8980 0.7660 0.7660 8.9565 8.9565 10.3467 10.3467 10.3831 10.3831 16.5598 16.5598 17.9283 17.9283 18.8073 18.8073 20.5155 20.5155 k = 0.4313 0.2490 0.4287 ( 969 PWs) bands (ev): -28.3276 -28.3276 -9.6495 -9.6495 -8.3689 -8.3689 -7.9092 -7.9092 0.7358 0.7358 9.0186 9.0186 10.3736 10.3736 10.4116 10.4116 16.4568 16.4568 17.9381 17.9381 18.8236 18.8236 20.4975 20.4975 k = 0.4281 0.2472 0.4389 ( 971 PWs) bands (ev): -28.3262 -28.3262 -9.6461 -9.6461 -8.3714 -8.3714 -7.9202 -7.9202 0.7053 0.7053 9.0816 9.0816 10.4006 10.4006 10.4404 10.4404 16.3543 16.3543 17.9511 17.9511 18.8416 18.8416 20.4736 20.4736 k = 0.4250 0.2454 0.4491 ( 965 PWs) bands (ev): -28.3249 -28.3249 -9.6428 -9.6428 -8.3737 -8.3737 -7.9311 -7.9311 0.6749 0.6749 9.1452 9.1452 10.4276 10.4276 10.4698 10.4698 16.2522 16.2522 17.9674 17.9674 18.8612 18.8612 20.4453 20.4453 k = 0.4219 0.2436 0.4593 ( 967 PWs) bands (ev): -28.3236 -28.3236 -9.6398 -9.6398 -8.3759 -8.3759 -7.9418 -7.9418 0.6445 0.6445 9.2092 9.2092 10.4541 10.4541 10.4995 10.4995 16.1508 16.1508 17.9868 17.9868 18.8827 18.8827 20.4138 20.4138 k = 0.4188 0.2418 0.4695 ( 967 PWs) bands (ev): -28.3223 -28.3223 -9.6370 -9.6370 -8.3778 -8.3778 -7.9522 -7.9522 0.6143 0.6143 9.2734 9.2734 10.4800 10.4800 10.5298 10.5298 16.0500 16.0500 18.0095 18.0095 18.9058 18.9058 20.3803 20.3803 k = 0.4156 0.2400 0.4797 ( 967 PWs) bands (ev): -28.3210 -28.3210 -9.6344 -9.6344 -8.3794 -8.3794 -7.9623 -7.9623 0.5844 0.5844 9.3375 9.3375 10.5052 10.5052 10.5605 10.5605 15.9499 15.9499 18.0354 18.0354 18.9308 18.9308 20.3458 20.3458 k = 0.4125 0.2382 0.4899 ( 969 PWs) bands (ev): -28.3197 -28.3197 -9.6321 -9.6321 -8.3807 -8.3807 -7.9721 -7.9721 0.5549 0.5549 9.4014 9.4014 10.5293 10.5293 10.5916 10.5916 15.8506 15.8506 18.0643 18.0643 18.9575 18.9575 20.3113 20.3113 k = 0.4094 0.2364 0.5001 ( 965 PWs) bands (ev): -28.3185 -28.3185 -9.6300 -9.6300 -8.3818 -8.3818 -7.9814 -7.9814 0.5258 0.5258 9.4648 9.4648 10.5524 10.5524 10.6232 10.6232 15.7523 15.7523 18.0963 18.0963 18.9859 18.9859 20.2775 20.2775 k = 0.4062 0.2345 0.5103 ( 963 PWs) bands (ev): -28.3173 -28.3173 -9.6282 -9.6282 -8.3826 -8.3826 -7.9903 -7.9903 0.4973 0.4973 9.5276 9.5276 10.5742 10.5742 10.6550 10.6550 15.6550 15.6550 18.1311 18.1311 19.0160 19.0160 20.2453 20.2453 k = 0.4031 0.2327 0.5205 ( 965 PWs) bands (ev): -28.3162 -28.3162 -9.6266 -9.6266 -8.3830 -8.3830 -7.9987 -7.9987 0.4694 0.4694 9.5896 9.5896 10.5946 10.5946 10.6871 10.6871 15.5587 15.5587 18.1685 18.1685 19.0477 19.0477 20.2150 20.2150 k = 0.4000 0.2309 0.5307 ( 965 PWs) bands (ev): -28.3152 -28.3152 -9.6253 -9.6253 -8.3832 -8.3832 -8.0065 -8.0065 0.4423 0.4423 9.6506 9.6506 10.6135 10.6135 10.7194 10.7194 15.4637 15.4637 18.2085 18.2085 19.0810 19.0810 20.1873 20.1873 k = 0.3969 0.2291 0.5409 ( 965 PWs) bands (ev): -28.3142 -28.3142 -9.6243 -9.6243 -8.3831 -8.3831 -8.0138 -8.0138 0.4160 0.4160 9.7105 9.7105 10.6308 10.6308 10.7517 10.7517 15.3698 15.3698 18.2508 18.2508 19.1156 19.1156 20.1626 20.1626 k = 0.3937 0.2273 0.5511 ( 967 PWs) bands (ev): -28.3133 -28.3133 -9.6234 -9.6234 -8.3827 -8.3827 -8.0204 -8.0204 0.3905 0.3905 9.7691 9.7691 10.6464 10.6464 10.7841 10.7841 15.2774 15.2774 18.2952 18.2952 19.1516 19.1516 20.1412 20.1412 k = 0.3906 0.2255 0.5613 ( 973 PWs) bands (ev): -28.3124 -28.3124 -9.6228 -9.6228 -8.3820 -8.3820 -8.0263 -8.0263 0.3659 0.3659 9.8264 9.8264 10.6602 10.6602 10.8164 10.8164 15.1863 15.1863 18.3414 18.3414 19.1887 19.1887 20.1232 20.1232 k = 0.3875 0.2237 0.5715 ( 971 PWs) bands (ev): -28.3117 -28.3117 -9.6224 -9.6224 -8.3810 -8.3810 -8.0316 -8.0316 0.3424 0.3424 9.8821 9.8821 10.6721 10.6721 10.8487 10.8487 15.0968 15.0968 18.3893 18.3893 19.2268 19.2268 20.1089 20.1089 k = 0.3844 0.2219 0.5818 ( 970 PWs) bands (ev): -28.3110 -28.3110 -9.6222 -9.6222 -8.3798 -8.3798 -8.0362 -8.0362 0.3199 0.3199 9.9362 9.9362 10.6822 10.6822 10.8809 10.8809 15.0089 15.0089 18.4386 18.4386 19.2657 19.2657 20.0983 20.0983 k = 0.3812 0.2201 0.5920 ( 969 PWs) bands (ev): -28.3104 -28.3104 -9.6220 -9.6220 -8.3784 -8.3784 -8.0400 -8.0400 0.2984 0.2984 9.9886 9.9886 10.6902 10.6902 10.9128 10.9128 14.9227 14.9227 18.4891 18.4891 19.3051 19.3051 20.0912 20.0912 k = 0.3781 0.2183 0.6022 ( 967 PWs) bands (ev): -28.3100 -28.3100 -9.6220 -9.6220 -8.3767 -8.3767 -8.0431 -8.0431 0.2781 0.2781 10.0390 10.0390 10.6964 10.6964 10.9446 10.9446 14.8382 14.8382 18.5405 18.5405 19.3450 19.3450 20.0875 20.0875 k = 0.3750 0.2165 0.6124 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.6250-0.0722 0.4082 ( 967 PWs) bands (ev): -28.3096 -28.3096 -9.6221 -9.6221 -8.3749 -8.3749 -8.0454 -8.0454 0.2590 0.2590 10.0874 10.0874 10.7008 10.7008 10.9760 10.9760 14.7555 14.7555 18.5926 18.5926 19.3848 19.3848 20.0869 20.0869 k = 0.6196-0.0816 0.4082 ( 967 PWs) bands (ev): -28.3091 -28.3091 -9.6222 -9.6222 -8.3714 -8.3714 -8.0485 -8.0485 0.2267 0.2267 10.1704 10.1704 10.7070 10.7070 11.0310 11.0310 14.6148 14.6148 18.6838 18.6838 19.4531 19.4531 20.0858 20.0858 k = 0.6141-0.0910 0.4082 ( 967 PWs) bands (ev): -28.3087 -28.3087 -9.6224 -9.6224 -8.3679 -8.3679 -8.0509 -8.0509 0.1946 0.1946 10.2546 10.2546 10.7136 10.7136 11.0868 11.0868 14.4771 14.4771 18.7754 18.7754 19.5191 19.5191 20.0801 20.0801 k = 0.6087-0.1004 0.4082 ( 967 PWs) bands (ev): -28.3083 -28.3083 -9.6226 -9.6226 -8.3645 -8.3645 -8.0526 -8.0526 0.1628 0.1628 10.3396 10.3396 10.7208 10.7208 11.1432 11.1432 14.3427 14.3427 18.8674 18.8674 19.5828 19.5828 20.0698 20.0698 k = 0.6033-0.1098 0.4082 ( 959 PWs) bands (ev): -28.3079 -28.3079 -9.6229 -9.6229 -8.3611 -8.3611 -8.0535 -8.0535 0.1315 0.1315 10.4250 10.4250 10.7289 10.7289 11.2000 11.2000 14.2115 14.2115 18.9597 18.9597 19.6440 19.6440 20.0554 20.0554 k = 0.5978-0.1192 0.4082 ( 959 PWs) bands (ev): -28.3076 -28.3076 -9.6233 -9.6233 -8.3580 -8.3580 -8.0537 -8.0537 0.1007 0.1007 10.5095 10.5095 10.7387 10.7387 11.2567 11.2567 14.0835 14.0835 19.0518 19.0518 19.7023 19.7023 20.0373 20.0373 k = 0.5924-0.1286 0.4082 ( 965 PWs) bands (ev): -28.3074 -28.3074 -9.6237 -9.6237 -8.3551 -8.3551 -8.0533 -8.0533 0.0706 0.0706 10.5908 10.5908 10.7523 10.7523 11.3131 11.3131 13.9590 13.9590 19.1437 19.1437 19.7571 19.7571 20.0163 20.0163 k = 0.5870-0.1381 0.4082 ( 965 PWs) bands (ev): -28.3072 -28.3072 -9.6242 -9.6242 -8.3524 -8.3524 -8.0521 -8.0521 0.0415 0.0415 10.6615 10.6615 10.7770 10.7770 11.3689 11.3689 13.8377 13.8377 19.2353 19.2353 19.8074 19.8074 19.9938 19.9938 k = 0.5815-0.1475 0.4082 ( 961 PWs) bands (ev): -28.3071 -28.3071 -9.6247 -9.6247 -8.3501 -8.3501 -8.0503 -8.0503 0.0133 0.0133 10.7067 10.7067 10.8274 10.8274 11.4239 11.4239 13.7199 13.7199 19.3261 19.3261 19.8498 19.8498 19.9727 19.9727 k = 0.5761-0.1569 0.4082 ( 961 PWs) bands (ev): -28.3070 -28.3070 -9.6252 -9.6252 -8.3481 -8.3481 -8.0480 -8.0480 -0.0137 -0.0137 10.7284 10.7284 10.9012 10.9012 11.4776 11.4776 13.6053 13.6053 19.4158 19.4158 19.8735 19.8735 19.9569 19.9569 k = 0.5707-0.1663 0.4082 ( 961 PWs) bands (ev): -28.3069 -28.3069 -9.6258 -9.6258 -8.3465 -8.3465 -8.0452 -8.0452 -0.0395 -0.0395 10.7407 10.7407 10.9841 10.9841 11.5298 11.5298 13.4941 13.4941 19.5037 19.5037 19.8652 19.8652 19.8949 19.8949 k = 0.5652-0.1757 0.4082 ( 965 PWs) bands (ev): -28.3068 -28.3068 -9.6264 -9.6264 -8.3451 -8.3451 -8.0420 -8.0420 -0.0638 -0.0638 10.7495 10.7495 11.0699 11.0699 11.5800 11.5800 13.3861 13.3861 19.5884 19.5884 19.7984 19.7984 19.8489 19.8489 k = 0.5598-0.1851 0.4082 ( 964 PWs) bands (ev): -28.3068 -28.3068 -9.6270 -9.6270 -8.3441 -8.3441 -8.0386 -8.0386 -0.0867 -0.0867 10.7566 10.7566 11.1565 11.1565 11.6280 11.6280 13.2814 13.2814 19.6623 19.6623 19.7167 19.7167 19.8238 19.8238 k = 0.5543-0.1945 0.4082 ( 964 PWs) bands (ev): -28.3067 -28.3067 -9.6276 -9.6276 -8.3433 -8.3433 -8.0350 -8.0350 -0.1080 -0.1080 10.7628 10.7628 11.2429 11.2429 11.6735 11.6735 13.1799 13.1799 19.6224 19.6224 19.7328 19.7328 19.8162 19.8162 k = 0.5489-0.2040 0.4082 ( 962 PWs) bands (ev): -28.3067 -28.3067 -9.6282 -9.6282 -8.3427 -8.3427 -8.0313 -8.0313 -0.1275 -0.1275 10.7682 10.7682 11.3286 11.3286 11.7161 11.7161 13.0815 13.0815 19.5468 19.5468 19.7335 19.7335 19.8626 19.8626 k = 0.5435-0.2134 0.4082 ( 962 PWs) bands (ev): -28.3067 -28.3067 -9.6288 -9.6288 -8.3423 -8.3423 -8.0277 -8.0277 -0.1453 -0.1453 10.7730 10.7730 11.4131 11.4131 11.7556 11.7556 12.9865 12.9865 19.4767 19.4767 19.7108 19.7108 19.9307 19.9307 k = 0.5380-0.2228 0.4082 ( 970 PWs) bands (ev): -28.3067 -28.3067 -9.6293 -9.6293 -8.3420 -8.3420 -8.0242 -8.0242 -0.1612 -0.1612 10.7772 10.7772 11.4957 11.4957 11.7915 11.7915 12.8949 12.8949 19.4134 19.4134 19.6856 19.6856 19.9983 19.9983 k = 0.5326-0.2322 0.4082 ( 970 PWs) bands (ev): -28.3067 -28.3067 -9.6298 -9.6298 -8.3419 -8.3419 -8.0210 -8.0210 -0.1751 -0.1751 10.7809 10.7809 11.5757 11.5757 11.8240 11.8240 12.8071 12.8071 19.3577 19.3577 19.6616 19.6616 20.0610 20.0610 k = 0.5272-0.2416 0.4082 ( 974 PWs) bands (ev): -28.3067 -28.3067 -9.6302 -9.6302 -8.3418 -8.3418 -8.0182 -8.0182 -0.1870 -0.1870 10.7840 10.7840 11.6520 11.6520 11.8528 11.8528 12.7238 12.7238 19.3097 19.3097 19.6401 19.6401 20.1165 20.1165 k = 0.5217-0.2510 0.4082 ( 974 PWs) bands (ev): -28.3067 -28.3067 -9.6305 -9.6305 -8.3418 -8.3418 -8.0157 -8.0157 -0.1968 -0.1968 10.7866 10.7866 11.7224 11.7224 11.8786 11.8786 12.6462 12.6462 19.2701 19.2701 19.6218 19.6218 20.1627 20.1627 k = 0.5163-0.2604 0.4082 ( 978 PWs) bands (ev): -28.3068 -28.3068 -9.6308 -9.6308 -8.3419 -8.3419 -8.0137 -8.0137 -0.2045 -0.2045 10.7885 10.7885 11.7833 11.7833 11.9021 11.9021 12.5765 12.5765 19.2389 19.2389 19.6071 19.6071 20.1978 20.1978 k = 0.5109-0.2698 0.4082 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6310 -9.6310 -8.3419 -8.3419 -8.0123 -8.0123 -0.2100 -0.2100 10.7900 10.7900 11.8291 11.8291 11.9249 11.9249 12.5188 12.5188 19.2165 19.2165 19.5964 19.5964 20.2212 20.2212 k = 0.5054-0.2793 0.4082 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6312 -9.6312 -8.3419 -8.3419 -8.0114 -8.0114 -0.2133 -0.2133 10.7908 10.7908 11.8556 11.8556 11.9448 11.9448 12.4790 12.4790 19.2030 19.2030 19.5899 19.5899 20.2340 20.2340 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -28.3068 -28.3068 -9.6312 -9.6312 -8.3419 -8.3419 -8.0111 -8.0111 -0.2144 -0.2144 10.7911 10.7911 11.8637 11.8637 11.9532 11.9532 12.4646 12.4646 19.1985 19.1985 19.5877 19.5877 20.2379 20.2379 Writing output data file YN.save init_run : 0.10s CPU 0.23s WALL ( 1 calls) electrons : 30.40s CPU 31.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.40s CPU 31.43s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 428 calls) cegterg : 26.54s CPU 27.30s WALL ( 436 calls) Called by sum_band: Called by *egterg: h_psi : 13.55s CPU 13.83s WALL ( 5595 calls) s_psi : 0.40s CPU 0.47s WALL ( 5595 calls) g_psi : 0.04s CPU 0.02s WALL ( 4731 calls) cdiaghg : 13.21s CPU 13.61s WALL ( 5159 calls) cegterg:over : 0.86s CPU 0.84s WALL ( 4731 calls) cegterg:upda : 0.52s CPU 0.58s WALL ( 4731 calls) cegterg:last : 0.33s CPU 0.34s WALL ( 1214 calls) cdiaghg:chol : 0.68s CPU 0.70s WALL ( 5159 calls) cdiaghg:inve : 0.27s CPU 0.26s WALL ( 5159 calls) cdiaghg:para : 0.76s CPU 0.88s WALL ( 10318 calls) Called by h_psi: h_psi:vloc : 12.43s CPU 12.67s WALL ( 5595 calls) h_psi:vnl : 1.10s CPU 1.14s WALL ( 5595 calls) add_vuspsi : 0.56s CPU 0.61s WALL ( 5595 calls) General routines calbec : 0.53s CPU 0.52s WALL ( 5595 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.58s CPU 11.75s WALL ( 361248 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.09s WALL ( 856 calls) Parallel routines fft_scatter : 6.21s CPU 6.47s WALL ( 361271 calls) PWSCF : 37.24s CPU 52.84s WALL This run was terminated on: 20:57:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=