Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:13:33 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./LiZnN.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 33 33 9 765 765 117 Max 34 34 10 769 769 121 Sum 1201 1201 349 27581 27581 4285 bravais-lattice index = 14 lattice parameter (alat) = 6.5168 a.u. unit-cell volume = 195.7018 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 194, 28) NL pseudopotentials 0.09 Mb ( 97, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 766) G-vector shells 0.00 Mb ( 231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 194, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./LiZnN.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.9 secs Computing kpt #: 18 total cpu time spent up to now is 6.1 secs Computing kpt #: 19 total cpu time spent up to now is 6.3 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.6 secs Computing kpt #: 25 total cpu time spent up to now is 7.8 secs Computing kpt #: 26 total cpu time spent up to now is 8.0 secs Computing kpt #: 27 total cpu time spent up to now is 8.3 secs Computing kpt #: 28 total cpu time spent up to now is 8.5 secs Computing kpt #: 29 total cpu time spent up to now is 8.7 secs Computing kpt #: 30 total cpu time spent up to now is 9.0 secs Computing kpt #: 31 total cpu time spent up to now is 9.2 secs Computing kpt #: 32 total cpu time spent up to now is 9.5 secs Computing kpt #: 33 total cpu time spent up to now is 9.7 secs Computing kpt #: 34 total cpu time spent up to now is 9.9 secs Computing kpt #: 35 total cpu time spent up to now is 10.2 secs Computing kpt #: 36 total cpu time spent up to now is 10.4 secs Computing kpt #: 37 total cpu time spent up to now is 10.7 secs Computing kpt #: 38 total cpu time spent up to now is 10.9 secs Computing kpt #: 39 total cpu time spent up to now is 11.2 secs Computing kpt #: 40 total cpu time spent up to now is 11.4 secs Computing kpt #: 41 total cpu time spent up to now is 11.7 secs Computing kpt #: 42 total cpu time spent up to now is 11.9 secs Computing kpt #: 43 total cpu time spent up to now is 12.2 secs Computing kpt #: 44 total cpu time spent up to now is 12.4 secs Computing kpt #: 45 total cpu time spent up to now is 12.6 secs Computing kpt #: 46 total cpu time spent up to now is 12.9 secs Computing kpt #: 47 total cpu time spent up to now is 13.1 secs Computing kpt #: 48 total cpu time spent up to now is 13.3 secs Computing kpt #: 49 total cpu time spent up to now is 13.5 secs Computing kpt #: 50 total cpu time spent up to now is 13.8 secs Computing kpt #: 51 total cpu time spent up to now is 14.0 secs Computing kpt #: 52 total cpu time spent up to now is 14.2 secs Computing kpt #: 53 total cpu time spent up to now is 14.4 secs Computing kpt #: 54 total cpu time spent up to now is 14.7 secs Computing kpt #: 55 total cpu time spent up to now is 14.9 secs Computing kpt #: 56 total cpu time spent up to now is 15.2 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.6 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.1 secs Computing kpt #: 61 total cpu time spent up to now is 16.4 secs Computing kpt #: 62 total cpu time spent up to now is 16.6 secs Computing kpt #: 63 total cpu time spent up to now is 16.9 secs Computing kpt #: 64 total cpu time spent up to now is 17.1 secs Computing kpt #: 65 total cpu time spent up to now is 17.3 secs Computing kpt #: 66 total cpu time spent up to now is 17.5 secs Computing kpt #: 67 total cpu time spent up to now is 17.7 secs Computing kpt #: 68 total cpu time spent up to now is 17.9 secs Computing kpt #: 69 total cpu time spent up to now is 18.1 secs Computing kpt #: 70 total cpu time spent up to now is 18.4 secs Computing kpt #: 71 total cpu time spent up to now is 18.8 secs Computing kpt #: 72 total cpu time spent up to now is 19.1 secs Computing kpt #: 73 total cpu time spent up to now is 19.3 secs Computing kpt #: 74 total cpu time spent up to now is 19.5 secs Computing kpt #: 75 total cpu time spent up to now is 19.7 secs Computing kpt #: 76 total cpu time spent up to now is 20.0 secs Computing kpt #: 77 total cpu time spent up to now is 20.2 secs Computing kpt #: 78 total cpu time spent up to now is 20.4 secs Computing kpt #: 79 total cpu time spent up to now is 20.6 secs Computing kpt #: 80 total cpu time spent up to now is 20.8 secs Computing kpt #: 81 total cpu time spent up to now is 21.1 secs Computing kpt #: 82 total cpu time spent up to now is 21.3 secs Computing kpt #: 83 total cpu time spent up to now is 21.5 secs Computing kpt #: 84 total cpu time spent up to now is 21.7 secs Computing kpt #: 85 total cpu time spent up to now is 22.0 secs Computing kpt #: 86 total cpu time spent up to now is 22.3 secs Computing kpt #: 87 total cpu time spent up to now is 22.5 secs Computing kpt #: 88 total cpu time spent up to now is 22.7 secs Computing kpt #: 89 total cpu time spent up to now is 23.0 secs Computing kpt #: 90 total cpu time spent up to now is 23.2 secs Computing kpt #: 91 total cpu time spent up to now is 23.5 secs Computing kpt #: 92 total cpu time spent up to now is 23.7 secs Computing kpt #: 93 total cpu time spent up to now is 23.9 secs Computing kpt #: 94 total cpu time spent up to now is 24.2 secs Computing kpt #: 95 total cpu time spent up to now is 24.4 secs Computing kpt #: 96 total cpu time spent up to now is 24.7 secs Computing kpt #: 97 total cpu time spent up to now is 24.9 secs Computing kpt #: 98 total cpu time spent up to now is 25.2 secs Computing kpt #: 99 total cpu time spent up to now is 25.4 secs Computing kpt #: 100 total cpu time spent up to now is 25.7 secs Computing kpt #: 101 total cpu time spent up to now is 25.9 secs Computing kpt #: 102 total cpu time spent up to now is 26.2 secs Computing kpt #: 103 total cpu time spent up to now is 26.4 secs Computing kpt #: 104 total cpu time spent up to now is 26.7 secs Computing kpt #: 105 total cpu time spent up to now is 26.9 secs Computing kpt #: 106 total cpu time spent up to now is 27.1 secs Computing kpt #: 107 total cpu time spent up to now is 27.3 secs Computing kpt #: 108 total cpu time spent up to now is 27.6 secs Computing kpt #: 109 total cpu time spent up to now is 27.8 secs Computing kpt #: 110 total cpu time spent up to now is 28.1 secs Computing kpt #: 111 total cpu time spent up to now is 28.3 secs Computing kpt #: 112 total cpu time spent up to now is 28.5 secs Computing kpt #: 113 total cpu time spent up to now is 28.7 secs Computing kpt #: 114 total cpu time spent up to now is 29.0 secs Computing kpt #: 115 total cpu time spent up to now is 29.2 secs Computing kpt #: 116 total cpu time spent up to now is 29.5 secs Computing kpt #: 117 total cpu time spent up to now is 29.7 secs Computing kpt #: 118 total cpu time spent up to now is 30.0 secs Computing kpt #: 119 total cpu time spent up to now is 30.2 secs Computing kpt #: 120 total cpu time spent up to now is 30.5 secs Computing kpt #: 121 total cpu time spent up to now is 30.7 secs Computing kpt #: 122 total cpu time spent up to now is 31.0 secs Computing kpt #: 123 total cpu time spent up to now is 31.2 secs Computing kpt #: 124 total cpu time spent up to now is 31.5 secs Computing kpt #: 125 total cpu time spent up to now is 31.7 secs Computing kpt #: 126 total cpu time spent up to now is 31.9 secs Computing kpt #: 127 total cpu time spent up to now is 32.1 secs Computing kpt #: 128 total cpu time spent up to now is 32.3 secs Computing kpt #: 129 total cpu time spent up to now is 32.6 secs Computing kpt #: 130 total cpu time spent up to now is 32.8 secs Computing kpt #: 131 total cpu time spent up to now is 33.0 secs Computing kpt #: 132 total cpu time spent up to now is 33.3 secs Computing kpt #: 133 total cpu time spent up to now is 33.5 secs Computing kpt #: 134 total cpu time spent up to now is 33.7 secs Computing kpt #: 135 total cpu time spent up to now is 33.9 secs Computing kpt #: 136 total cpu time spent up to now is 34.1 secs Computing kpt #: 137 total cpu time spent up to now is 34.4 secs Computing kpt #: 138 total cpu time spent up to now is 34.6 secs Computing kpt #: 139 total cpu time spent up to now is 34.9 secs Computing kpt #: 140 total cpu time spent up to now is 35.1 secs Computing kpt #: 141 total cpu time spent up to now is 35.3 secs Computing kpt #: 142 total cpu time spent up to now is 35.6 secs Computing kpt #: 143 total cpu time spent up to now is 35.9 secs Computing kpt #: 144 total cpu time spent up to now is 36.2 secs Computing kpt #: 145 total cpu time spent up to now is 36.5 secs Computing kpt #: 146 total cpu time spent up to now is 36.7 secs Computing kpt #: 147 total cpu time spent up to now is 36.9 secs Computing kpt #: 148 total cpu time spent up to now is 37.2 secs Computing kpt #: 149 total cpu time spent up to now is 37.4 secs Computing kpt #: 150 total cpu time spent up to now is 37.7 secs Computing kpt #: 151 total cpu time spent up to now is 37.9 secs Computing kpt #: 152 total cpu time spent up to now is 38.1 secs Computing kpt #: 153 total cpu time spent up to now is 38.4 secs Computing kpt #: 154 total cpu time spent up to now is 38.6 secs Computing kpt #: 155 total cpu time spent up to now is 38.8 secs Computing kpt #: 156 total cpu time spent up to now is 39.1 secs Computing kpt #: 157 total cpu time spent up to now is 39.3 secs Computing kpt #: 158 total cpu time spent up to now is 39.6 secs Computing kpt #: 159 total cpu time spent up to now is 39.9 secs Computing kpt #: 160 total cpu time spent up to now is 40.1 secs Computing kpt #: 161 total cpu time spent up to now is 40.4 secs Computing kpt #: 162 total cpu time spent up to now is 40.6 secs Computing kpt #: 163 total cpu time spent up to now is 40.8 secs Computing kpt #: 164 total cpu time spent up to now is 41.1 secs Computing kpt #: 165 total cpu time spent up to now is 41.3 secs Computing kpt #: 166 total cpu time spent up to now is 41.6 secs Computing kpt #: 167 total cpu time spent up to now is 41.8 secs Computing kpt #: 168 total cpu time spent up to now is 42.1 secs Computing kpt #: 169 total cpu time spent up to now is 42.3 secs Computing kpt #: 170 total cpu time spent up to now is 42.5 secs Computing kpt #: 171 total cpu time spent up to now is 42.8 secs Computing kpt #: 172 total cpu time spent up to now is 43.0 secs Computing kpt #: 173 total cpu time spent up to now is 43.3 secs Computing kpt #: 174 total cpu time spent up to now is 43.5 secs Computing kpt #: 175 total cpu time spent up to now is 43.7 secs Computing kpt #: 176 total cpu time spent up to now is 44.0 secs Computing kpt #: 177 total cpu time spent up to now is 44.2 secs Computing kpt #: 178 total cpu time spent up to now is 44.5 secs Computing kpt #: 179 total cpu time spent up to now is 44.7 secs Computing kpt #: 180 total cpu time spent up to now is 44.9 secs Computing kpt #: 181 total cpu time spent up to now is 45.2 secs Computing kpt #: 182 total cpu time spent up to now is 45.4 secs Computing kpt #: 183 total cpu time spent up to now is 45.7 secs Computing kpt #: 184 total cpu time spent up to now is 45.9 secs Computing kpt #: 185 total cpu time spent up to now is 46.1 secs Computing kpt #: 186 total cpu time spent up to now is 46.3 secs Computing kpt #: 187 total cpu time spent up to now is 46.5 secs Computing kpt #: 188 total cpu time spent up to now is 46.8 secs Computing kpt #: 189 total cpu time spent up to now is 47.0 secs Computing kpt #: 190 total cpu time spent up to now is 47.3 secs Computing kpt #: 191 total cpu time spent up to now is 47.5 secs Computing kpt #: 192 total cpu time spent up to now is 47.7 secs Computing kpt #: 193 total cpu time spent up to now is 47.9 secs Computing kpt #: 194 total cpu time spent up to now is 48.1 secs Computing kpt #: 195 total cpu time spent up to now is 48.3 secs Computing kpt #: 196 total cpu time spent up to now is 48.5 secs Computing kpt #: 197 total cpu time spent up to now is 48.7 secs Computing kpt #: 198 total cpu time spent up to now is 49.0 secs Computing kpt #: 199 total cpu time spent up to now is 49.2 secs Computing kpt #: 200 total cpu time spent up to now is 49.4 secs Computing kpt #: 201 total cpu time spent up to now is 49.7 secs Computing kpt #: 202 total cpu time spent up to now is 49.9 secs Computing kpt #: 203 total cpu time spent up to now is 50.1 secs Computing kpt #: 204 total cpu time spent up to now is 50.4 secs Computing kpt #: 205 total cpu time spent up to now is 50.6 secs Computing kpt #: 206 total cpu time spent up to now is 50.8 secs Computing kpt #: 207 total cpu time spent up to now is 51.1 secs Computing kpt #: 208 total cpu time spent up to now is 51.3 secs Computing kpt #: 209 total cpu time spent up to now is 51.5 secs Computing kpt #: 210 total cpu time spent up to now is 51.7 secs Computing kpt #: 211 total cpu time spent up to now is 52.0 secs Computing kpt #: 212 total cpu time spent up to now is 52.2 secs Computing kpt #: 213 total cpu time spent up to now is 52.4 secs Computing kpt #: 214 total cpu time spent up to now is 52.7 secs Computing kpt #: 215 total cpu time spent up to now is 52.9 secs Computing kpt #: 216 total cpu time spent up to now is 53.1 secs Computing kpt #: 217 total cpu time spent up to now is 53.3 secs Computing kpt #: 218 total cpu time spent up to now is 53.5 secs Computing kpt #: 219 total cpu time spent up to now is 53.7 secs Computing kpt #: 220 total cpu time spent up to now is 53.9 secs Computing kpt #: 221 total cpu time spent up to now is 54.2 secs Computing kpt #: 222 total cpu time spent up to now is 54.4 secs Computing kpt #: 223 total cpu time spent up to now is 54.6 secs Computing kpt #: 224 total cpu time spent up to now is 54.9 secs Computing kpt #: 225 total cpu time spent up to now is 55.1 secs Computing kpt #: 226 total cpu time spent up to now is 55.3 secs Computing kpt #: 227 total cpu time spent up to now is 55.5 secs Computing kpt #: 228 total cpu time spent up to now is 55.8 secs Computing kpt #: 229 total cpu time spent up to now is 56.0 secs Computing kpt #: 230 total cpu time spent up to now is 56.3 secs Computing kpt #: 231 total cpu time spent up to now is 56.5 secs Computing kpt #: 232 total cpu time spent up to now is 56.7 secs Computing kpt #: 233 total cpu time spent up to now is 57.0 secs Computing kpt #: 234 total cpu time spent up to now is 57.2 secs Computing kpt #: 235 total cpu time spent up to now is 57.4 secs Computing kpt #: 236 total cpu time spent up to now is 57.7 secs Computing kpt #: 237 total cpu time spent up to now is 57.9 secs Computing kpt #: 238 total cpu time spent up to now is 58.1 secs Computing kpt #: 239 total cpu time spent up to now is 58.3 secs Computing kpt #: 240 total cpu time spent up to now is 58.6 secs Computing kpt #: 241 total cpu time spent up to now is 58.8 secs Computing kpt #: 242 total cpu time spent up to now is 59.1 secs Computing kpt #: 243 total cpu time spent up to now is 59.3 secs Computing kpt #: 244 total cpu time spent up to now is 59.5 secs Computing kpt #: 245 total cpu time spent up to now is 59.7 secs Computing kpt #: 246 total cpu time spent up to now is 60.0 secs Computing kpt #: 247 total cpu time spent up to now is 60.2 secs Computing kpt #: 248 total cpu time spent up to now is 60.4 secs Computing kpt #: 249 total cpu time spent up to now is 60.6 secs Computing kpt #: 250 total cpu time spent up to now is 60.9 secs Computing kpt #: 251 total cpu time spent up to now is 61.1 secs Computing kpt #: 252 total cpu time spent up to now is 61.4 secs Computing kpt #: 253 total cpu time spent up to now is 61.6 secs Computing kpt #: 254 total cpu time spent up to now is 61.9 secs Computing kpt #: 255 total cpu time spent up to now is 62.1 secs Computing kpt #: 256 total cpu time spent up to now is 62.4 secs Computing kpt #: 257 total cpu time spent up to now is 62.6 secs Computing kpt #: 258 total cpu time spent up to now is 62.9 secs Computing kpt #: 259 total cpu time spent up to now is 63.1 secs Computing kpt #: 260 total cpu time spent up to now is 63.3 secs Computing kpt #: 261 total cpu time spent up to now is 63.6 secs Computing kpt #: 262 total cpu time spent up to now is 63.8 secs Computing kpt #: 263 total cpu time spent up to now is 64.0 secs Computing kpt #: 264 total cpu time spent up to now is 64.2 secs Computing kpt #: 265 total cpu time spent up to now is 64.5 secs Computing kpt #: 266 total cpu time spent up to now is 64.7 secs Computing kpt #: 267 total cpu time spent up to now is 64.9 secs Computing kpt #: 268 total cpu time spent up to now is 65.2 secs Computing kpt #: 269 total cpu time spent up to now is 65.5 secs Computing kpt #: 270 total cpu time spent up to now is 65.7 secs Computing kpt #: 271 total cpu time spent up to now is 65.9 secs Computing kpt #: 272 total cpu time spent up to now is 66.2 secs Computing kpt #: 273 total cpu time spent up to now is 66.5 secs Computing kpt #: 274 total cpu time spent up to now is 66.7 secs Computing kpt #: 275 total cpu time spent up to now is 66.9 secs Computing kpt #: 276 total cpu time spent up to now is 67.1 secs Computing kpt #: 277 total cpu time spent up to now is 67.3 secs Computing kpt #: 278 total cpu time spent up to now is 67.6 secs Computing kpt #: 279 total cpu time spent up to now is 67.8 secs Computing kpt #: 280 total cpu time spent up to now is 68.1 secs Computing kpt #: 281 total cpu time spent up to now is 68.3 secs Computing kpt #: 282 total cpu time spent up to now is 68.5 secs Computing kpt #: 283 total cpu time spent up to now is 68.8 secs Computing kpt #: 284 total cpu time spent up to now is 69.0 secs Computing kpt #: 285 total cpu time spent up to now is 69.3 secs Computing kpt #: 286 total cpu time spent up to now is 69.5 secs Computing kpt #: 287 total cpu time spent up to now is 69.7 secs Computing kpt #: 288 total cpu time spent up to now is 69.9 secs Computing kpt #: 289 total cpu time spent up to now is 70.2 secs Computing kpt #: 290 total cpu time spent up to now is 70.4 secs Computing kpt #: 291 total cpu time spent up to now is 70.7 secs Computing kpt #: 292 total cpu time spent up to now is 70.9 secs Computing kpt #: 293 total cpu time spent up to now is 71.2 secs Computing kpt #: 294 total cpu time spent up to now is 71.4 secs Computing kpt #: 295 total cpu time spent up to now is 71.7 secs Computing kpt #: 296 total cpu time spent up to now is 71.9 secs Computing kpt #: 297 total cpu time spent up to now is 72.1 secs Computing kpt #: 298 total cpu time spent up to now is 72.4 secs Computing kpt #: 299 total cpu time spent up to now is 72.6 secs Computing kpt #: 300 total cpu time spent up to now is 72.9 secs Computing kpt #: 301 total cpu time spent up to now is 73.1 secs Computing kpt #: 302 total cpu time spent up to now is 73.3 secs Computing kpt #: 303 total cpu time spent up to now is 73.5 secs Computing kpt #: 304 total cpu time spent up to now is 73.8 secs Computing kpt #: 305 total cpu time spent up to now is 74.0 secs Computing kpt #: 306 total cpu time spent up to now is 74.3 secs Computing kpt #: 307 total cpu time spent up to now is 74.5 secs Computing kpt #: 308 total cpu time spent up to now is 74.7 secs Computing kpt #: 309 total cpu time spent up to now is 74.9 secs Computing kpt #: 310 total cpu time spent up to now is 75.1 secs Computing kpt #: 311 total cpu time spent up to now is 75.4 secs Computing kpt #: 312 total cpu time spent up to now is 75.6 secs Computing kpt #: 313 total cpu time spent up to now is 75.9 secs Computing kpt #: 314 total cpu time spent up to now is 76.1 secs Computing kpt #: 315 total cpu time spent up to now is 76.3 secs Computing kpt #: 316 total cpu time spent up to now is 76.5 secs Computing kpt #: 317 total cpu time spent up to now is 76.7 secs Computing kpt #: 318 total cpu time spent up to now is 77.0 secs Computing kpt #: 319 total cpu time spent up to now is 77.2 secs Computing kpt #: 320 total cpu time spent up to now is 77.5 secs Computing kpt #: 321 total cpu time spent up to now is 77.7 secs Computing kpt #: 322 total cpu time spent up to now is 77.9 secs Computing kpt #: 323 total cpu time spent up to now is 78.1 secs Computing kpt #: 324 total cpu time spent up to now is 78.4 secs Computing kpt #: 325 total cpu time spent up to now is 78.6 secs Computing kpt #: 326 total cpu time spent up to now is 78.8 secs Computing kpt #: 327 total cpu time spent up to now is 79.0 secs Computing kpt #: 328 total cpu time spent up to now is 79.2 secs Computing kpt #: 329 total cpu time spent up to now is 79.4 secs Computing kpt #: 330 total cpu time spent up to now is 79.7 secs Computing kpt #: 331 total cpu time spent up to now is 79.9 secs Computing kpt #: 332 total cpu time spent up to now is 80.1 secs Computing kpt #: 333 total cpu time spent up to now is 80.3 secs Computing kpt #: 334 total cpu time spent up to now is 80.6 secs Computing kpt #: 335 total cpu time spent up to now is 80.8 secs Computing kpt #: 336 total cpu time spent up to now is 81.1 secs Computing kpt #: 337 total cpu time spent up to now is 81.3 secs Computing kpt #: 338 total cpu time spent up to now is 81.6 secs Computing kpt #: 339 total cpu time spent up to now is 81.8 secs Computing kpt #: 340 total cpu time spent up to now is 82.1 secs Computing kpt #: 341 total cpu time spent up to now is 82.3 secs Computing kpt #: 342 total cpu time spent up to now is 82.5 secs Computing kpt #: 343 total cpu time spent up to now is 82.8 secs Computing kpt #: 344 total cpu time spent up to now is 83.0 secs Computing kpt #: 345 total cpu time spent up to now is 83.3 secs Computing kpt #: 346 total cpu time spent up to now is 83.5 secs Computing kpt #: 347 total cpu time spent up to now is 83.7 secs Computing kpt #: 348 total cpu time spent up to now is 84.0 secs Computing kpt #: 349 total cpu time spent up to now is 84.2 secs Computing kpt #: 350 total cpu time spent up to now is 84.4 secs Computing kpt #: 351 total cpu time spent up to now is 84.6 secs Computing kpt #: 352 total cpu time spent up to now is 84.8 secs Computing kpt #: 353 total cpu time spent up to now is 85.1 secs Computing kpt #: 354 total cpu time spent up to now is 85.3 secs Computing kpt #: 355 total cpu time spent up to now is 85.6 secs Computing kpt #: 356 total cpu time spent up to now is 85.8 secs Computing kpt #: 357 total cpu time spent up to now is 86.1 secs Computing kpt #: 358 total cpu time spent up to now is 86.3 secs Computing kpt #: 359 total cpu time spent up to now is 86.6 secs Computing kpt #: 360 total cpu time spent up to now is 86.9 secs Computing kpt #: 361 total cpu time spent up to now is 87.1 secs Computing kpt #: 362 total cpu time spent up to now is 87.3 secs Computing kpt #: 363 total cpu time spent up to now is 87.5 secs Computing kpt #: 364 total cpu time spent up to now is 87.8 secs Computing kpt #: 365 total cpu time spent up to now is 88.0 secs Computing kpt #: 366 total cpu time spent up to now is 88.3 secs Computing kpt #: 367 total cpu time spent up to now is 88.5 secs Computing kpt #: 368 total cpu time spent up to now is 88.7 secs Computing kpt #: 369 total cpu time spent up to now is 88.9 secs Computing kpt #: 370 total cpu time spent up to now is 89.2 secs Computing kpt #: 371 total cpu time spent up to now is 89.4 secs Computing kpt #: 372 total cpu time spent up to now is 89.6 secs Computing kpt #: 373 total cpu time spent up to now is 89.9 secs Computing kpt #: 374 total cpu time spent up to now is 90.1 secs Computing kpt #: 375 total cpu time spent up to now is 90.4 secs Computing kpt #: 376 total cpu time spent up to now is 90.7 secs Computing kpt #: 377 total cpu time spent up to now is 91.0 secs Computing kpt #: 378 total cpu time spent up to now is 91.2 secs Computing kpt #: 379 total cpu time spent up to now is 91.5 secs Computing kpt #: 380 total cpu time spent up to now is 91.7 secs Computing kpt #: 381 total cpu time spent up to now is 92.0 secs Computing kpt #: 382 total cpu time spent up to now is 92.2 secs Computing kpt #: 383 total cpu time spent up to now is 92.5 secs Computing kpt #: 384 total cpu time spent up to now is 92.7 secs Computing kpt #: 385 total cpu time spent up to now is 93.0 secs Computing kpt #: 386 total cpu time spent up to now is 93.2 secs Computing kpt #: 387 total cpu time spent up to now is 93.4 secs Computing kpt #: 388 total cpu time spent up to now is 93.6 secs Computing kpt #: 389 total cpu time spent up to now is 93.9 secs Computing kpt #: 390 total cpu time spent up to now is 94.1 secs Computing kpt #: 391 total cpu time spent up to now is 94.3 secs Computing kpt #: 392 total cpu time spent up to now is 94.6 secs Computing kpt #: 393 total cpu time spent up to now is 94.8 secs Computing kpt #: 394 total cpu time spent up to now is 95.1 secs Computing kpt #: 395 total cpu time spent up to now is 95.3 secs Computing kpt #: 396 total cpu time spent up to now is 95.6 secs Computing kpt #: 397 total cpu time spent up to now is 95.8 secs Computing kpt #: 398 total cpu time spent up to now is 96.1 secs Computing kpt #: 399 total cpu time spent up to now is 96.3 secs Computing kpt #: 400 total cpu time spent up to now is 96.6 secs Computing kpt #: 401 total cpu time spent up to now is 96.8 secs Computing kpt #: 402 total cpu time spent up to now is 97.1 secs Computing kpt #: 403 total cpu time spent up to now is 97.3 secs Computing kpt #: 404 total cpu time spent up to now is 97.5 secs Computing kpt #: 405 total cpu time spent up to now is 97.7 secs Computing kpt #: 406 total cpu time spent up to now is 97.9 secs Computing kpt #: 407 total cpu time spent up to now is 98.2 secs Computing kpt #: 408 total cpu time spent up to now is 98.5 secs Computing kpt #: 409 total cpu time spent up to now is 98.7 secs Computing kpt #: 410 total cpu time spent up to now is 98.9 secs Computing kpt #: 411 total cpu time spent up to now is 99.2 secs Computing kpt #: 412 total cpu time spent up to now is 99.4 secs Computing kpt #: 413 total cpu time spent up to now is 99.7 secs Computing kpt #: 414 total cpu time spent up to now is 99.9 secs Computing kpt #: 415 total cpu time spent up to now is 100.2 secs Computing kpt #: 416 total cpu time spent up to now is 100.4 secs Computing kpt #: 417 total cpu time spent up to now is 100.6 secs Computing kpt #: 418 total cpu time spent up to now is 100.9 secs Computing kpt #: 419 total cpu time spent up to now is 101.1 secs Computing kpt #: 420 total cpu time spent up to now is 101.3 secs Computing kpt #: 421 total cpu time spent up to now is 101.5 secs Computing kpt #: 422 total cpu time spent up to now is 101.8 secs Computing kpt #: 423 total cpu time spent up to now is 102.0 secs Computing kpt #: 424 total cpu time spent up to now is 102.2 secs Computing kpt #: 425 total cpu time spent up to now is 102.4 secs Computing kpt #: 426 total cpu time spent up to now is 102.6 secs Computing kpt #: 427 total cpu time spent up to now is 102.9 secs Computing kpt #: 428 total cpu time spent up to now is 103.1 secs ethr = 5.00E-08, avg # of iterations = 10.9 total cpu time spent up to now is 103.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9041 -5.9041 1.8417 1.8417 1.8417 1.8417 2.0531 2.0531 2.5731 2.5731 2.5731 2.5731 8.5365 8.5365 8.5365 8.5365 8.5565 8.5565 9.2034 9.2034 16.1355 16.1355 16.2935 16.2935 16.2935 16.2935 k = 0.0077-0.0044 0.0063 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9035 -5.9035 1.8407 1.8407 1.8428 1.8428 2.0532 2.0532 2.5716 2.5716 2.5744 2.5744 8.5252 8.5252 8.5347 8.5347 8.5519 8.5519 9.2179 9.2179 16.1367 16.1367 16.2942 16.2942 16.2949 16.2949 k = 0.0154-0.0089 0.0126 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9018 -5.9018 1.8397 1.8397 1.8441 1.8441 2.0533 2.0533 2.5700 2.5700 2.5756 2.5756 8.4887 8.4887 8.5291 8.5291 8.5442 8.5442 9.2584 9.2584 16.1402 16.1402 16.2966 16.2966 16.2993 16.2993 k = 0.0231-0.0133 0.0188 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8988 -5.8988 1.8387 1.8387 1.8456 1.8456 2.0535 2.0535 2.5683 2.5683 2.5768 2.5768 8.4327 8.4327 8.5198 8.5198 8.5343 8.5343 9.3179 9.3179 16.1459 16.1459 16.3006 16.3006 16.3066 16.3066 k = 0.0308-0.0178 0.0251 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8947 -5.8947 1.8376 1.8376 1.8473 1.8473 2.0538 2.0538 2.5663 2.5663 2.5779 2.5779 8.3648 8.3648 8.5068 8.5068 8.5213 8.5213 9.3901 9.3901 16.1538 16.1538 16.3063 16.3063 16.3168 16.3168 k = 0.0385-0.0222 0.0314 ( 3479 PWs) bands (ev): -36.2581 -36.2581 -5.8894 -5.8894 1.8363 1.8363 1.8494 1.8494 2.0543 2.0543 2.5642 2.5642 2.5790 2.5790 8.2895 8.2895 8.4903 8.4903 8.5050 8.5050 9.4705 9.4705 16.1635 16.1635 16.3138 16.3138 16.3299 16.3299 k = 0.0462-0.0266 0.0377 ( 3479 PWs) bands (ev): -36.2581 -36.2581 -5.8830 -5.8830 1.8349 1.8349 1.8517 1.8517 2.0549 2.0549 2.5618 2.5618 2.5801 2.5801 8.2098 8.2098 8.4702 8.4702 8.4852 8.4852 9.5561 9.5561 16.1748 16.1748 16.3232 16.3232 16.3458 16.3458 k = 0.0538-0.0311 0.0440 ( 3475 PWs) bands (ev): -36.2580 -36.2580 -5.8754 -5.8754 1.8334 1.8334 1.8544 1.8544 2.0557 2.0557 2.5592 2.5592 2.5812 2.5812 8.1275 8.1275 8.4466 8.4466 8.4621 8.4621 9.6452 9.6452 16.1872 16.1872 16.3347 16.3347 16.3645 16.3645 k = 0.0615-0.0355 0.0502 ( 3471 PWs) bands (ev): -36.2579 -36.2579 -5.8666 -5.8666 1.8315 1.8315 1.8574 1.8574 2.0567 2.0567 2.5564 2.5564 2.5824 2.5824 8.0436 8.0436 8.4197 8.4197 8.4357 8.4357 9.7366 9.7366 16.2004 16.2004 16.3487 16.3487 16.3860 16.3860 k = 0.0692-0.0400 0.0565 ( 3471 PWs) bands (ev): -36.2578 -36.2578 -5.8568 -5.8568 1.8295 1.8295 1.8607 1.8607 2.0580 2.0580 2.5533 2.5533 2.5837 2.5837 7.9589 7.9589 8.3896 8.3896 8.4061 8.4061 9.8296 9.8296 16.2137 16.2137 16.3654 16.3654 16.4101 16.4101 k = 0.0769-0.0444 0.0628 ( 3479 PWs) bands (ev): -36.2577 -36.2577 -5.8458 -5.8458 1.8271 1.8271 1.8645 1.8645 2.0595 2.0595 2.5500 2.5500 2.5850 2.5850 7.8739 7.8739 8.3564 8.3564 8.3734 8.3734 9.9234 9.9234 16.2264 16.2264 16.3852 16.3852 16.4370 16.4370 k = 0.0846-0.0489 0.0691 ( 3479 PWs) bands (ev): -36.2575 -36.2575 -5.8338 -5.8338 1.8245 1.8245 1.8686 1.8686 2.0614 2.0614 2.5466 2.5466 2.5863 2.5863 7.7888 7.7888 8.3202 8.3202 8.3378 8.3378 10.0177 10.0177 16.2379 16.2379 16.4083 16.4083 16.4664 16.4664 k = 0.0923-0.0533 0.0754 ( 3467 PWs) bands (ev): -36.2574 -36.2574 -5.8206 -5.8206 1.8215 1.8215 1.8730 1.8730 2.0636 2.0636 2.5429 2.5429 2.5878 2.5878 7.7039 7.7039 8.2811 8.2811 8.2994 8.2994 10.1121 10.1121 16.2478 16.2478 16.4348 16.4348 16.4983 16.4983 k = 0.1000-0.0577 0.0816 ( 3459 PWs) bands (ev): -36.2572 -36.2572 -5.8065 -5.8065 1.8183 1.8183 1.8779 1.8779 2.0663 2.0663 2.5391 2.5391 2.5893 2.5893 7.6194 7.6194 8.2394 8.2394 8.2583 8.2583 10.2062 10.2062 16.2554 16.2554 16.4648 16.4648 16.5328 16.5328 k = 0.1077-0.0622 0.0879 ( 3467 PWs) bands (ev): -36.2571 -36.2571 -5.7912 -5.7912 1.8147 1.8147 1.8831 1.8831 2.0693 2.0693 2.5351 2.5351 2.5910 2.5910 7.5354 7.5354 8.1951 8.1951 8.2147 8.2147 10.2998 10.2998 16.2605 16.2605 16.4981 16.4981 16.5696 16.5696 k = 0.1154-0.0666 0.0942 ( 3471 PWs) bands (ev): -36.2569 -36.2569 -5.7750 -5.7750 1.8108 1.8108 1.8886 1.8886 2.0728 2.0728 2.5310 2.5310 2.5927 2.5927 7.4519 7.4519 8.1483 8.1483 8.1687 8.1687 10.3926 10.3926 16.2624 16.2624 16.5346 16.5346 16.6088 16.6088 k = 0.1231-0.0711 0.1005 ( 3467 PWs) bands (ev): -36.2567 -36.2567 -5.7578 -5.7578 1.8067 1.8067 1.8946 1.8946 2.0768 2.0768 2.5268 2.5268 2.5946 2.5946 7.3690 7.3690 8.0994 8.0994 8.1204 8.1204 10.4842 10.4842 16.2609 16.2609 16.5741 16.5741 16.6502 16.6502 k = 0.1308-0.0755 0.1068 ( 3467 PWs) bands (ev): -36.2565 -36.2565 -5.7397 -5.7397 1.8022 1.8022 1.9009 1.9009 2.0812 2.0812 2.5225 2.5225 2.5965 2.5965 7.2868 7.2868 8.0484 8.0484 8.0700 8.0700 10.5745 10.5745 16.2553 16.2553 16.6164 16.6164 16.6938 16.6938 k = 0.1385-0.0799 0.1131 ( 3459 PWs) bands (ev): -36.2563 -36.2563 -5.7206 -5.7206 1.7975 1.7975 1.9076 1.9076 2.0861 2.0861 2.5182 2.5182 2.5985 2.5985 7.2052 7.2052 7.9954 7.9954 8.0177 8.0177 10.6631 10.6631 16.2450 16.2450 16.6612 16.6612 16.7396 16.7396 k = 0.1462-0.0844 0.1193 ( 3459 PWs) bands (ev): -36.2561 -36.2561 -5.7006 -5.7006 1.7926 1.7926 1.9147 1.9147 2.0915 2.0915 2.5139 2.5139 2.6007 2.6007 7.1243 7.1243 7.9407 7.9407 7.9637 7.9637 10.7498 10.7498 16.2295 16.2295 16.7085 16.7085 16.7874 16.7874 k = 0.1538-0.0888 0.1256 ( 3467 PWs) bands (ev): -36.2559 -36.2559 -5.6798 -5.6798 1.7875 1.7875 1.9221 1.9221 2.0974 2.0974 2.5096 2.5096 2.6029 2.6029 7.0440 7.0440 7.8844 7.8844 7.9080 7.9080 10.8343 10.8343 16.2082 16.2082 16.7581 16.7581 16.8372 16.8372 k = 0.1615-0.0933 0.1319 ( 3475 PWs) bands (ev): -36.2557 -36.2557 -5.6582 -5.6582 1.7823 1.7823 1.9299 1.9299 2.1038 2.1038 2.5054 2.5054 2.6052 2.6052 6.9644 6.9644 7.8266 7.8266 7.8508 7.8508 10.9163 10.9163 16.1805 16.1805 16.8098 16.8098 16.8888 16.8888 k = 0.1692-0.0977 0.1382 ( 3479 PWs) bands (ev): -36.2555 -36.2555 -5.6358 -5.6358 1.7769 1.7769 1.9381 1.9381 2.1107 2.1107 2.5013 2.5013 2.6077 2.6077 6.8855 6.8855 7.7675 7.7675 7.7924 7.7924 10.9955 10.9955 16.1459 16.1459 16.8635 16.8635 16.9423 16.9423 k = 0.1769-0.1021 0.1445 ( 3475 PWs) bands (ev): -36.2553 -36.2553 -5.6126 -5.6126 1.7715 1.7715 1.9466 1.9466 2.1181 2.1181 2.4973 2.4973 2.6102 2.6102 6.8072 6.8072 7.7073 7.7073 7.7327 7.7327 11.0714 11.0714 16.1044 16.1044 16.9191 16.9191 16.9975 16.9975 k = 0.1846-0.1066 0.1507 ( 3475 PWs) bands (ev): -36.2550 -36.2550 -5.5888 -5.5888 1.7661 1.7661 1.9554 1.9554 2.1259 2.1259 2.4935 2.4935 2.6128 2.6128 6.7294 6.7294 7.6461 7.6461 7.6721 7.6721 11.1439 11.1439 16.0559 16.0559 16.9765 16.9765 17.0544 17.0544 k = 0.1923-0.1110 0.1570 ( 3479 PWs) bands (ev): -36.2548 -36.2548 -5.5643 -5.5643 1.7608 1.7608 1.9646 1.9646 2.1342 2.1342 2.4899 2.4899 2.6156 2.6156 6.6523 6.6523 7.5841 7.5841 7.6105 7.6105 11.2126 11.2126 16.0008 16.0008 17.0355 17.0355 17.1128 17.1128 k = 0.2000-0.1155 0.1633 ( 3479 PWs) bands (ev): -36.2546 -36.2546 -5.5392 -5.5392 1.7555 1.7555 1.9741 1.9741 2.1429 2.1429 2.4865 2.4865 2.6184 2.6184 6.5757 6.5757 7.5214 7.5214 7.5483 7.5483 11.2770 11.2770 15.9397 15.9397 17.0962 17.0962 17.1727 17.1727 k = 0.2077-0.1199 0.1696 ( 3487 PWs) bands (ev): -36.2543 -36.2543 -5.5135 -5.5135 1.7504 1.7504 1.9840 1.9840 2.1520 2.1520 2.4835 2.4835 2.6213 2.6213 6.4997 6.4997 7.4581 7.4581 7.4854 7.4854 11.3368 11.3368 15.8737 15.8737 17.1583 17.1583 17.2340 17.2340 k = 0.2154-0.1244 0.1759 ( 3487 PWs) bands (ev): -36.2541 -36.2541 -5.4874 -5.4874 1.7454 1.7454 1.9941 1.9941 2.1615 2.1615 2.4808 2.4808 2.6243 2.6243 6.4241 6.4241 7.3945 7.3945 7.4221 7.4221 11.3917 11.3917 15.8037 15.8037 17.2217 17.2217 17.2966 17.2966 k = 0.2231-0.1288 0.1821 ( 3487 PWs) bands (ev): -36.2538 -36.2538 -5.4608 -5.4608 1.7407 1.7407 2.0045 2.0045 2.1714 2.1714 2.4784 2.4784 2.6274 2.6274 6.3490 6.3490 7.3305 7.3305 7.3585 7.3585 11.4413 11.4413 15.7313 15.7313 17.2865 17.2865 17.3604 17.3604 k = 0.2308-0.1332 0.1884 ( 3487 PWs) bands (ev): -36.2536 -36.2536 -5.4338 -5.4338 1.7362 1.7362 2.0153 2.0153 2.1817 2.1817 2.4765 2.4765 2.6306 2.6306 6.2744 6.2744 7.2664 7.2664 7.2947 7.2947 11.4852 11.4852 15.6576 15.6576 17.3523 17.3523 17.4254 17.4254 k = 0.2385-0.1377 0.1947 ( 3479 PWs) bands (ev): -36.2533 -36.2533 -5.4065 -5.4065 1.7320 1.7320 2.0263 2.0263 2.1922 2.1922 2.4751 2.4751 2.6339 2.6339 6.2001 6.2001 7.2023 7.2023 7.2308 7.2308 11.5231 11.5231 15.5842 15.5842 17.4192 17.4192 17.4913 17.4913 k = 0.2462-0.1421 0.2010 ( 3479 PWs) bands (ev): -36.2531 -36.2531 -5.3789 -5.3789 1.7282 1.7282 2.0376 2.0376 2.2030 2.2030 2.4741 2.4741 2.6372 2.6372 6.1262 6.1262 7.1384 7.1384 7.1670 7.1670 11.5548 11.5548 15.5122 15.5122 17.4871 17.4871 17.5582 17.5582 k = 0.2538-0.1466 0.2073 ( 3479 PWs) bands (ev): -36.2528 -36.2528 -5.3511 -5.3511 1.7248 1.7248 2.0491 2.0491 2.2141 2.2141 2.4737 2.4737 2.6406 2.6406 6.0527 6.0527 7.0746 7.0746 7.1034 7.1034 11.5799 11.5799 15.4428 15.4428 17.5558 17.5558 17.6259 17.6259 k = 0.2615-0.1510 0.2135 ( 3479 PWs) bands (ev): -36.2526 -36.2526 -5.3231 -5.3231 1.7218 1.7218 2.0609 2.0609 2.2254 2.2254 2.4739 2.4739 2.6442 2.6442 5.9796 5.9796 7.0112 7.0112 7.0401 7.0401 11.5984 11.5984 15.3771 15.3771 17.6251 17.6251 17.6942 17.6942 k = 0.2692-0.1554 0.2198 ( 3487 PWs) bands (ev): -36.2523 -36.2523 -5.2951 -5.2951 1.7192 1.7192 2.0729 2.0729 2.2369 2.2369 2.4748 2.4748 2.6478 2.6478 5.9068 5.9068 6.9483 6.9483 6.9773 6.9773 11.6102 11.6102 15.3159 15.3159 17.6951 17.6951 17.7631 17.7631 k = 0.2769-0.1599 0.2261 ( 3487 PWs) bands (ev): -36.2521 -36.2521 -5.2670 -5.2670 1.7170 1.7170 2.0852 2.0852 2.2484 2.2484 2.4763 2.4763 2.6515 2.6515 5.8343 5.8343 6.8860 6.8860 6.9150 6.9150 11.6152 11.6152 15.2598 15.2598 17.7654 17.7654 17.8324 17.8324 k = 0.2846-0.1643 0.2324 ( 3483 PWs) bands (ev): -36.2518 -36.2518 -5.2390 -5.2390 1.7154 1.7154 2.0976 2.0976 2.2601 2.2601 2.4786 2.4786 2.6553 2.6553 5.7622 5.7622 6.8245 6.8245 6.8533 6.8533 11.6137 11.6137 15.2093 15.2093 17.8362 17.8362 17.9021 17.9021 k = 0.2923-0.1688 0.2387 ( 3467 PWs) bands (ev): -36.2516 -36.2516 -5.2111 -5.2111 1.7142 1.7142 2.1103 2.1103 2.2718 2.2718 2.4816 2.4816 2.6592 2.6592 5.6904 5.6904 6.7637 6.7637 6.7925 6.7925 11.6058 11.6058 15.1646 15.1646 17.9070 17.9070 17.9719 17.9719 k = 0.3000-0.1732 0.2449 ( 3467 PWs) bands (ev): -36.2513 -36.2513 -5.1834 -5.1834 1.7134 1.7134 2.1231 2.1231 2.2834 2.2834 2.4854 2.4854 2.6631 2.6631 5.6191 5.6191 6.7039 6.7039 6.7325 6.7325 11.5920 11.5920 15.1258 15.1258 17.9779 17.9779 18.0417 18.0417 k = 0.3077-0.1776 0.2512 ( 3463 PWs) bands (ev): -36.2511 -36.2511 -5.1560 -5.1560 1.7132 1.7132 2.1361 2.1361 2.2950 2.2950 2.4900 2.4900 2.6672 2.6672 5.5481 5.5481 6.6451 6.6451 6.6735 6.6735 11.5726 11.5726 15.0930 15.0930 18.0487 18.0487 18.1115 18.1115 k = 0.3154-0.1821 0.2575 ( 3463 PWs) bands (ev): -36.2509 -36.2509 -5.1289 -5.1289 1.7134 1.7134 2.1493 2.1493 2.3065 2.3065 2.4954 2.4954 2.6714 2.6714 5.4775 5.4775 6.5875 6.5875 6.6156 6.6156 11.5481 11.5481 15.0658 15.0658 18.1192 18.1192 18.1809 18.1809 k = 0.3231-0.1865 0.2638 ( 3463 PWs) bands (ev): -36.2506 -36.2506 -5.1022 -5.1022 1.7140 1.7140 2.1626 2.1626 2.3178 2.3178 2.5017 2.5017 2.6756 2.6756 5.4075 5.4075 6.5312 6.5312 6.5590 6.5590 11.5193 11.5193 15.0440 15.0440 18.1892 18.1892 18.2498 18.2498 k = 0.3308-0.1910 0.2701 ( 3451 PWs) bands (ev): -36.2504 -36.2504 -5.0759 -5.0759 1.7150 1.7150 2.1761 2.1761 2.3289 2.3289 2.5087 2.5087 2.6800 2.6800 5.3381 5.3381 6.4762 6.4762 6.5036 6.5036 11.4866 11.4866 15.0271 15.0271 18.2586 18.2586 18.3181 18.3181 k = 0.3385-0.1954 0.2764 ( 3451 PWs) bands (ev): -36.2502 -36.2502 -5.0503 -5.0503 1.7165 1.7165 2.1898 2.1898 2.3398 2.3398 2.5166 2.5166 2.6845 2.6845 5.2693 5.2693 6.4227 6.4227 6.4497 6.4497 11.4508 11.4508 15.0147 15.0147 18.3272 18.3272 18.3856 18.3856 k = 0.3462-0.1999 0.2826 ( 3451 PWs) bands (ev): -36.2500 -36.2500 -5.0252 -5.0252 1.7183 1.7183 2.2035 2.2035 2.3503 2.3503 2.5252 2.5252 2.6892 2.6892 5.2012 5.2012 6.3708 6.3708 6.3974 6.3974 11.4125 11.4125 15.0064 15.0064 18.3948 18.3948 18.4521 18.4521 k = 0.3538-0.2043 0.2889 ( 3443 PWs) bands (ev): -36.2498 -36.2498 -5.0008 -5.0008 1.7203 1.7203 2.2174 2.2174 2.3606 2.3606 2.5344 2.5344 2.6940 2.6940 5.1340 5.1340 6.3206 6.3206 6.3466 6.3466 11.3725 11.3725 15.0016 15.0016 18.4611 18.4611 18.5174 18.5174 k = 0.3615-0.2087 0.2952 ( 3439 PWs) bands (ev): -36.2496 -36.2496 -4.9772 -4.9772 1.7227 1.7227 2.2313 2.2313 2.3704 2.3704 2.5443 2.5443 2.6989 2.6989 5.0679 5.0679 6.2722 6.2722 6.2977 6.2977 11.3312 11.3312 14.9998 14.9998 18.5261 18.5261 18.5813 18.5813 k = 0.3692-0.2132 0.3015 ( 3443 PWs) bands (ev): -36.2494 -36.2494 -4.9545 -4.9545 1.7253 1.7253 2.2453 2.2453 2.3799 2.3799 2.5547 2.5547 2.7040 2.7040 5.0029 5.0029 6.2257 6.2257 6.2505 6.2505 11.2893 11.2893 15.0005 15.0005 18.5894 18.5894 18.6435 18.6435 k = 0.3769-0.2176 0.3078 ( 3447 PWs) bands (ev): -36.2493 -36.2493 -4.9326 -4.9326 1.7280 1.7280 2.2594 2.2594 2.3891 2.3891 2.5655 2.5655 2.7092 2.7092 4.9392 4.9392 6.1812 6.1812 6.2054 6.2054 11.2474 11.2474 15.0034 15.0034 18.6508 18.6508 18.7039 18.7039 k = 0.3846-0.2221 0.3140 ( 3447 PWs) bands (ev): -36.2491 -36.2491 -4.9117 -4.9117 1.7309 1.7309 2.2733 2.2733 2.3977 2.3977 2.5766 2.5766 2.7147 2.7147 4.8770 4.8770 6.1388 6.1388 6.1623 6.1623 11.2059 11.2059 15.0079 15.0079 18.7102 18.7102 18.7622 18.7622 k = 0.3923-0.2265 0.3203 ( 3447 PWs) bands (ev): -36.2489 -36.2489 -4.8918 -4.8918 1.7338 1.7338 2.2872 2.2872 2.4060 2.4060 2.5878 2.5878 2.7203 2.7203 4.8165 4.8165 6.0985 6.0985 6.1214 6.1214 11.1653 11.1653 15.0137 15.0137 18.7672 18.7672 18.8182 18.8182 k = 0.4000-0.2309 0.3266 ( 3447 PWs) bands (ev): -36.2488 -36.2488 -4.8730 -4.8730 1.7367 1.7367 2.3008 2.3008 2.4137 2.4137 2.5991 2.5991 2.7262 2.7262 4.7581 4.7581 6.0606 6.0606 6.0827 6.0827 11.1261 11.1261 15.0204 15.0204 18.8216 18.8216 18.8716 18.8716 k = 0.4077-0.2354 0.3329 ( 3443 PWs) bands (ev): -36.2487 -36.2487 -4.8553 -4.8553 1.7396 1.7396 2.3142 2.3142 2.4210 2.4210 2.6103 2.6103 2.7323 2.7323 4.7019 4.7019 6.0251 6.0251 6.0464 6.0464 11.0885 11.0885 15.0278 15.0278 18.8733 18.8733 18.9223 18.9223 k = 0.4154-0.2398 0.3392 ( 3435 PWs) bands (ev): -36.2485 -36.2485 -4.8389 -4.8389 1.7425 1.7425 2.3272 2.3272 2.4277 2.4277 2.6212 2.6212 2.7387 2.7387 4.6482 4.6482 5.9920 5.9920 6.0126 6.0126 11.0530 11.0530 15.0355 15.0355 18.9219 18.9219 18.9700 18.9700 k = 0.4231-0.2443 0.3454 ( 3427 PWs) bands (ev): -36.2484 -36.2484 -4.8236 -4.8236 1.7452 1.7452 2.3397 2.3397 2.4338 2.4338 2.6316 2.6316 2.7452 2.7452 4.5973 4.5973 5.9615 5.9615 5.9813 5.9813 11.0197 11.0197 15.0432 15.0432 18.9673 18.9673 19.0145 19.0145 k = 0.4308-0.2487 0.3517 ( 3435 PWs) bands (ev): -36.2483 -36.2483 -4.8097 -4.8097 1.7478 1.7478 2.3515 2.3515 2.4394 2.4394 2.6414 2.6414 2.7519 2.7519 4.5497 4.5497 5.9336 5.9336 5.9527 5.9527 10.9889 10.9889 15.0508 15.0508 19.0092 19.0092 19.0555 19.0555 k = 0.4385-0.2531 0.3580 ( 3435 PWs) bands (ev): -36.2482 -36.2482 -4.7972 -4.7972 1.7501 1.7501 2.3626 2.3626 2.4444 2.4444 2.6504 2.6504 2.7588 2.7588 4.5056 4.5056 5.9085 5.9085 5.9268 5.9268 10.9609 10.9609 15.0581 15.0581 19.0473 19.0473 19.0928 19.0928 k = 0.4462-0.2576 0.3643 ( 3434 PWs) bands (ev): -36.2481 -36.2481 -4.7860 -4.7860 1.7523 1.7523 2.3728 2.3728 2.4488 2.4488 2.6586 2.6586 2.7655 2.7655 4.4654 4.4654 5.8862 5.8862 5.9037 5.9037 10.9358 10.9358 15.0649 15.0649 19.0815 19.0815 19.1263 19.1263 k = 0.4538-0.2620 0.3706 ( 3434 PWs) bands (ev): -36.2480 -36.2480 -4.7762 -4.7762 1.7542 1.7542 2.3820 2.3820 2.4525 2.4525 2.6657 2.6657 2.7721 2.7721 4.4295 4.4295 5.8667 5.8667 5.8836 5.8836 10.9138 10.9138 15.0710 15.0710 19.1116 19.1116 19.1557 19.1557 k = 0.4615-0.2665 0.3768 ( 3434 PWs) bands (ev): -36.2480 -36.2480 -4.7679 -4.7679 1.7559 1.7559 2.3901 2.3901 2.4557 2.4557 2.6718 2.6718 2.7783 2.7783 4.3984 4.3984 5.8501 5.8501 5.8664 5.8664 10.8949 10.8949 15.0764 15.0764 19.1374 19.1374 19.1809 19.1809 k = 0.4692-0.2709 0.3831 ( 3434 PWs) bands (ev): -36.2479 -36.2479 -4.7610 -4.7610 1.7573 1.7573 2.3969 2.3969 2.4582 2.4582 2.6768 2.6768 2.7839 2.7839 4.3723 4.3723 5.8364 5.8364 5.8522 5.8522 10.8794 10.8794 15.0809 15.0809 19.1587 19.1587 19.2018 19.2018 k = 0.4769-0.2754 0.3894 ( 3438 PWs) bands (ev): -36.2479 -36.2479 -4.7557 -4.7557 1.7584 1.7584 2.4023 2.4023 2.4601 2.4601 2.6806 2.6806 2.7885 2.7885 4.3516 4.3516 5.8258 5.8258 5.8412 5.8412 10.8672 10.8672 15.0845 15.0845 19.1755 19.1755 19.2181 19.2181 k = 0.4846-0.2798 0.3957 ( 3438 PWs) bands (ev): -36.2479 -36.2479 -4.7518 -4.7518 1.7592 1.7592 2.4062 2.4062 2.4614 2.4614 2.6834 2.6834 2.7920 2.7920 4.3366 4.3366 5.8182 5.8182 5.8332 5.8332 10.8584 10.8584 15.0872 15.0872 19.1875 19.1875 19.2298 19.2298 k = 0.4923-0.2842 0.4020 ( 3450 PWs) bands (ev): -36.2479 -36.2479 -4.7495 -4.7495 1.7596 1.7596 2.4087 2.4087 2.4622 2.4622 2.6850 2.6850 2.7942 2.7942 4.3275 4.3275 5.8136 5.8136 5.8284 5.8284 10.8532 10.8532 15.0887 15.0887 19.1947 19.1947 19.2369 19.2369 k = 0.5000-0.2887 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7488 1.7598 1.7598 2.4095 2.4095 2.4625 2.4625 2.6856 2.6856 2.7949 2.7949 4.3244 4.3244 5.8121 5.8121 5.8268 5.8268 10.8514 10.8514 15.0893 15.0893 19.1972 19.1972 19.2393 19.2393 k = 0.5000-0.2887 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7488 1.7598 1.7598 2.4095 2.4095 2.4625 2.4625 2.6856 2.6856 2.7949 2.7949 4.3244 4.3244 5.8121 5.8121 5.8268 5.8268 10.8514 10.8514 15.0893 15.0893 19.1972 19.1972 19.2393 19.2393 k = 0.5000-0.2799 0.4144 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7486 1.7585 1.7618 2.3993 2.4190 2.4608 2.4645 2.6754 2.6957 2.7951 2.7954 4.3226 4.3240 5.8098 5.8123 5.8250 5.8278 10.8549 10.8570 15.0900 15.0903 19.1923 19.1958 19.2367 19.2373 k = 0.5000-0.2712 0.4206 ( 3446 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7484 1.7581 1.7647 2.3888 2.4271 2.4601 2.4667 2.6653 2.7057 2.7960 2.7968 4.3186 4.3215 5.8035 5.8103 5.8226 5.8300 10.8675 10.8716 15.0925 15.0931 19.1768 19.1845 19.2333 19.2355 k = 0.5000-0.2624 0.4268 ( 3446 PWs) bands (ev): -36.2478 -36.2478 -4.7490 -4.7482 1.7583 1.7683 2.3782 2.4326 2.4617 2.4688 2.6555 2.7150 2.7974 2.7994 4.3125 4.3168 5.7920 5.8023 5.8232 5.8345 10.8891 10.8951 15.0967 15.0976 19.1456 19.1571 19.2357 19.2389 k = 0.5000-0.2537 0.4330 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7479 1.7594 1.7727 2.3675 2.4345 2.4663 2.4707 2.6459 2.7235 2.7995 2.8034 4.3044 4.3099 5.7757 5.7886 5.8269 5.8411 10.9194 10.9273 15.1026 15.1038 19.0994 19.1139 19.2437 19.2474 k = 0.5000-0.2449 0.4392 ( 3430 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7475 1.7612 1.7779 2.3569 2.4337 2.4724 2.4732 2.6367 2.7307 2.8021 2.8093 4.2944 4.3011 5.7550 5.7704 5.8326 5.8494 10.9584 10.9680 15.1102 15.1116 19.0398 19.0570 19.2559 19.2599 k = 0.5000-0.2362 0.4454 ( 3430 PWs) bands (ev): -36.2478 -36.2478 -4.7487 -4.7472 1.7637 1.7838 2.3465 2.4312 2.4739 2.4808 2.6279 2.7365 2.8054 2.8172 4.2828 4.2905 5.7304 5.7481 5.8398 5.8592 11.0057 11.0170 15.1193 15.1210 18.9680 18.9879 19.2713 19.2757 k = 0.5000-0.2274 0.4515 ( 3430 PWs) bands (ev): -36.2478 -36.2478 -4.7486 -4.7468 1.7670 1.7906 2.3361 2.4279 2.4752 2.4884 2.6196 2.7406 2.8094 2.8271 4.2696 4.2781 5.7023 5.7221 5.8484 5.8702 11.0610 11.0739 15.1298 15.1319 18.8849 18.9075 19.2896 19.2945 k = 0.5000-0.2187 0.4577 ( 3430 PWs) bands (ev): -36.2478 -36.2478 -4.7484 -4.7463 1.7709 1.7981 2.3259 2.4243 2.4762 2.4952 2.6120 2.7435 2.8142 2.8389 4.2550 4.2642 5.6709 5.6929 5.8581 5.8823 11.1239 11.1383 15.1418 15.1441 18.7917 18.8166 19.3105 19.3160 k = 0.5000-0.2099 0.4639 ( 3434 PWs) bands (ev): -36.2478 -36.2478 -4.7481 -4.7458 1.7756 1.8064 2.3159 2.4203 2.4769 2.5008 2.6052 2.7452 2.8198 2.8522 4.2393 4.2490 5.6368 5.6607 5.8688 5.8952 11.1942 11.2099 15.1550 15.1576 18.6890 18.7163 19.3339 19.3400 k = 0.5000-0.2012 0.4701 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7479 -4.7453 1.7809 1.8154 2.3060 2.4162 2.4774 2.5048 2.5994 2.7461 2.8263 2.8667 4.2226 4.2326 5.6002 5.6259 5.8804 5.9088 11.2714 11.2882 15.1693 15.1723 18.5779 18.6074 19.3594 19.3663 k = 0.5000-0.1925 0.4763 ( 3432 PWs) bands (ev): -36.2478 -36.2478 -4.7476 -4.7448 1.7868 1.8251 2.2964 2.4120 2.4776 2.5068 2.5950 2.7464 2.8337 2.8823 4.2051 4.2152 5.5615 5.5890 5.8926 5.9230 11.3550 11.3728 15.1847 15.1880 18.4592 18.4908 19.3867 19.3945 k = 0.5000-0.1837 0.4825 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7473 -4.7442 1.7933 1.8356 2.2869 2.4078 2.4775 2.5065 2.5920 2.7462 2.8421 2.8986 4.1870 4.1971 5.5212 5.5503 5.9053 5.9375 11.4448 11.4634 15.2009 15.2045 18.3337 18.3674 19.4155 19.4243 k = 0.5000-0.1750 0.4887 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7469 -4.7437 1.8004 1.8467 2.2776 2.4036 2.4772 2.5039 2.5904 2.7457 2.8515 2.9156 4.1686 4.1784 5.4796 5.5101 5.9184 5.9523 11.5401 11.5595 15.2178 15.2218 18.2022 18.2378 19.4454 19.4552 k = 0.5000-0.1662 0.4948 ( 3432 PWs) bands (ev): -36.2478 -36.2478 -4.7465 -4.7431 1.8080 1.8585 2.2685 2.3994 2.4766 2.4989 2.5902 2.7449 2.8618 2.9330 4.1500 4.1593 5.4371 5.4689 5.9317 5.9671 11.6407 11.6606 15.2353 15.2396 18.0656 18.1031 19.4758 19.4868 k = 0.5000-0.1575 0.5010 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7462 -4.7425 1.8161 1.8710 2.2596 2.3953 2.4758 2.4921 2.5907 2.7440 2.8729 2.9509 4.1313 4.1401 5.3940 5.4270 5.9451 5.9819 11.7460 11.7663 15.2531 15.2578 17.9247 17.9639 19.5063 19.5185 k = 0.5000-0.1487 0.5072 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7458 -4.7419 1.8247 1.8840 2.2508 2.3913 2.4747 2.4838 2.5919 2.7429 2.8848 2.9690 4.1128 4.1208 5.3507 5.3847 5.9585 5.9965 11.8556 11.8761 15.2712 15.2762 17.7800 17.8209 19.5363 19.5498 k = 0.5000-0.1400 0.5134 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7454 -4.7413 1.8336 1.8977 2.2422 2.3874 2.4734 2.4742 2.5932 2.7418 2.8974 2.9872 4.0946 4.1018 5.3075 5.3425 5.9716 6.0108 11.9690 11.9896 15.2893 15.2947 17.6324 17.6751 19.5653 19.5800 k = 0.5000-0.1312 0.5196 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7450 -4.7407 1.8429 1.9119 2.2338 2.3836 2.4635 2.4719 2.5946 2.7406 2.9105 3.0055 4.0768 4.0830 5.2649 5.3006 5.9844 6.0248 12.0858 12.1063 15.3074 15.3131 17.4827 17.5269 19.5926 19.6087 k = 0.5000-0.1225 0.5258 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7446 -4.7402 1.8525 1.9265 2.2255 2.3799 2.4521 2.4702 2.5960 2.7394 2.9239 3.0236 4.0596 4.0648 5.2230 5.2594 5.9969 6.0382 12.2054 12.2256 15.3251 15.3312 17.3314 17.3774 19.6180 19.6353 k = 0.5000-0.1137 0.5320 ( 3434 PWs) bands (ev): -36.2477 -36.2477 -4.7442 -4.7396 1.8623 1.9416 2.2174 2.3764 2.4399 2.4683 2.5973 2.7382 2.9376 3.0416 4.0431 4.0472 5.1823 5.2192 6.0088 6.0510 12.3271 12.3470 15.3424 15.3488 17.1794 17.2271 19.6411 19.6595 k = 0.5000-0.1050 0.5381 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7438 -4.7391 1.8722 1.9571 2.2094 2.3730 2.4273 2.4664 2.5984 2.7371 2.9514 3.0591 4.0275 4.0304 5.1429 5.1804 6.0202 6.0632 12.4505 12.4699 15.3592 15.3658 17.0275 17.0769 19.6617 19.6812 k = 0.5000-0.0962 0.5443 ( 3442 PWs) bands (ev): -36.2477 -36.2477 -4.7434 -4.7386 1.8822 1.9729 2.2016 2.3696 2.4142 2.4643 2.5993 2.7360 2.9650 3.0762 4.0128 4.0144 5.1054 5.1432 6.0309 6.0746 12.5748 12.5934 15.3751 15.3821 16.8766 16.9277 19.6798 19.7003 k = 0.5000-0.0875 0.5505 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7431 -4.7381 1.8921 1.9890 2.1939 2.3661 2.4011 2.4623 2.6001 2.7349 2.9783 3.0926 3.9991 3.9995 5.0698 5.1079 6.0409 6.0852 12.6991 12.7167 15.3902 15.3975 16.7276 16.7806 19.6954 19.7168 k = 0.5000-0.0787 0.5567 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7427 -4.7376 1.9019 2.0051 2.1865 2.3620 2.3884 2.4602 2.6008 2.7339 2.9911 3.1082 3.9857 3.9865 5.0366 5.0749 6.0502 6.0950 12.8224 12.8388 15.4043 15.4119 16.5816 16.6366 19.7087 19.7308 k = 0.5000-0.0700 0.5629 ( 3434 PWs) bands (ev): -36.2477 -36.2477 -4.7424 -4.7372 1.9115 2.0213 2.1794 2.3563 2.3774 2.4581 2.6014 2.7330 3.0031 3.1227 3.9731 3.9751 5.0060 5.0445 6.0585 6.1039 12.9434 12.9585 15.4173 15.4251 16.4400 16.4970 19.7200 19.7426 k = 0.5000-0.0612 0.5691 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7422 -4.7369 1.9206 2.0372 2.1726 2.3475 2.3697 2.4562 2.6018 2.7322 3.0143 3.1361 3.9617 3.9649 4.9782 5.0168 6.0660 6.1118 13.0607 13.0741 15.4289 15.4370 16.3044 16.3636 19.7292 19.7524 k = 0.5000-0.0525 0.5753 ( 3438 PWs) bands (ev): -36.2477 -36.2477 -4.7419 -4.7365 1.9291 2.0528 2.1662 2.3359 2.3653 2.4544 2.6022 2.7315 3.0245 3.1482 3.9518 3.9559 4.9536 4.9922 6.0726 6.1187 13.1722 13.1839 15.4393 15.4475 16.1769 16.2384 19.7368 19.7604 k = 0.5000-0.0437 0.5814 ( 3440 PWs) bands (ev): -36.2477 -36.2477 -4.7417 -4.7363 1.9368 2.0677 2.1604 2.3233 2.3626 2.4528 2.6025 2.7309 3.0334 3.1587 3.9432 3.9483 4.9323 4.9709 6.0782 6.1246 13.2757 13.2854 15.4482 15.4566 16.0598 16.1237 19.7429 19.7668 k = 0.5000-0.0350 0.5876 ( 3436 PWs) bands (ev): -36.2477 -36.2477 -4.7415 -4.7360 1.9436 2.0814 2.1553 2.3111 2.3607 2.4515 2.6027 2.7304 3.0409 3.1676 3.9362 3.9420 4.9145 4.9531 6.0829 6.1295 13.3681 13.3757 15.4556 15.4641 15.9562 16.0225 19.7476 19.7718 k = 0.5000-0.0262 0.5938 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7414 -4.7358 1.9492 2.0935 2.1510 2.3001 2.3594 2.4504 2.6029 2.7300 3.0469 3.1747 3.9306 3.9372 4.9006 4.9391 6.0865 6.1333 13.4459 13.4515 15.4614 15.4701 15.8696 15.9381 19.7512 19.7755 k = 0.5000-0.0175 0.6000 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7413 -4.7357 1.9534 2.1031 2.1478 2.2912 2.3585 2.4495 2.6030 2.7297 3.0513 3.1798 3.9266 3.9336 4.8904 4.9290 6.0891 6.1361 13.5053 13.5093 15.4656 15.4743 15.8038 15.8743 19.7536 19.7781 k = 0.5000-0.0087 0.6062 ( 3440 PWs) bands (ev): -36.2477 -36.2477 -4.7412 -4.7356 1.9560 2.1094 2.1459 2.2853 2.3580 2.4490 2.6030 2.7295 3.0540 3.1829 3.9242 3.9315 4.8843 4.9229 6.0907 6.1377 13.5428 13.5456 15.4681 15.4769 15.7626 15.8343 19.7550 19.7796 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -36.2477 -36.2477 -4.7412 -4.7356 1.9568 2.1116 2.1452 2.2832 2.3578 2.4489 2.6030 2.7295 3.0549 3.1840 3.9234 3.9308 4.8823 4.9208 6.0912 6.1383 13.5557 13.5580 15.4689 15.4778 15.7485 15.8207 19.7555 19.7801 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -36.2477 -36.2477 -4.7412 -4.7356 1.9568 2.1116 2.1452 2.2832 2.3578 2.4489 2.6030 2.7295 3.0549 3.1840 3.9234 3.9308 4.8823 4.9208 6.0912 6.1383 13.5557 13.5580 15.4689 15.4778 15.7485 15.8207 19.7555 19.7801 k = 0.4946 0.0094 0.6124 ( 3444 PWs) bands (ev): -36.2477 -36.2477 -4.7414 -4.7358 1.9564 2.1098 2.1457 2.2845 2.3574 2.4494 2.6030 2.7293 3.0543 3.1832 3.9219 3.9303 4.8854 4.9238 6.0921 6.1392 13.5494 13.5520 15.4587 15.4652 15.7681 15.8377 19.7542 19.7788 k = 0.4891 0.0188 0.6124 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7419 -4.7363 1.9550 2.1045 2.1477 2.2881 2.3564 2.4511 2.6029 2.7288 3.0526 3.1811 3.9173 3.9278 4.8944 4.9326 6.0948 6.1419 13.5309 13.5341 15.4333 15.4356 15.8191 15.8837 19.7500 19.7745 k = 0.4837 0.0282 0.6124 ( 3428 PWs) bands (ev): -36.2477 -36.2477 -4.7427 -4.7371 1.9527 2.0962 2.1513 2.2932 2.3551 2.4535 2.6028 2.7281 3.0502 3.1780 3.9101 3.9228 4.9089 4.9468 6.0994 6.1465 13.5004 13.5047 15.4008 15.4016 15.8893 15.9501 19.7429 19.7673 k = 0.4783 0.0377 0.6124 ( 3428 PWs) bands (ev): -36.2477 -36.2477 -4.7438 -4.7382 1.9495 2.0859 2.1559 2.2993 2.3540 2.4565 2.6026 2.7270 3.0472 3.1740 3.9003 3.9151 4.9282 4.9658 6.1060 6.1530 13.4590 13.4646 15.3671 15.3691 15.9721 16.0302 19.7324 19.7567 k = 0.4728 0.0471 0.6124 ( 3434 PWs) bands (ev): -36.2477 -36.2477 -4.7450 -4.7395 1.9456 2.0745 2.1613 2.3055 2.3535 2.4598 2.6026 2.7257 3.0439 3.1696 3.8883 3.9048 4.9516 4.9888 6.1145 6.1615 13.4080 13.4150 15.3368 15.3391 16.0640 16.1203 19.7184 19.7425 k = 0.4674 0.0565 0.6124 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7465 -4.7410 1.9408 2.0625 2.1672 2.3113 2.3542 2.4632 2.6027 2.7243 3.0403 3.1647 3.8744 3.8923 4.9780 5.0151 6.1250 6.1718 13.3489 13.3572 15.3106 15.3125 16.1633 16.2184 19.7004 19.7242 k = 0.4620 0.0659 0.6124 ( 3439 PWs) bands (ev): -36.2477 -36.2477 -4.7481 -4.7427 1.9354 2.0503 2.1735 2.3162 2.3565 2.4664 2.6029 2.7226 3.0368 3.1596 3.8588 3.8779 5.0066 5.0437 6.1375 6.1840 13.2834 13.2930 15.2884 15.2897 16.2686 16.3228 19.6781 19.7015 k = 0.4565 0.0753 0.6124 ( 3437 PWs) bands (ev): -36.2478 -36.2478 -4.7498 -4.7444 1.9295 2.0383 2.1800 2.3198 2.3605 2.4693 2.6034 2.7209 3.0333 3.1545 3.8422 3.8621 5.0365 5.0738 6.1520 6.1981 13.2130 13.2238 15.2699 15.2705 16.3790 16.4326 19.6508 19.6738 k = 0.4511 0.0847 0.6124 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7515 -4.7462 1.9232 2.0265 2.1867 2.3224 2.3658 2.4718 2.6041 2.7192 3.0300 3.1494 3.8248 3.8453 5.0667 5.1045 6.1683 6.2138 13.1395 13.1513 15.2543 15.2548 16.4938 16.5467 19.6181 19.6407 k = 0.4457 0.0941 0.6124 ( 3445 PWs) bands (ev): -36.2478 -36.2478 -4.7533 -4.7480 1.9166 2.0151 2.1934 2.3243 2.3719 2.4738 2.6050 2.7176 3.0268 3.1444 3.8070 3.8279 5.0967 5.1351 6.1864 6.2310 13.0644 13.0769 15.2410 15.2423 16.6121 16.6645 19.5794 19.6014 k = 0.4402 0.1035 0.6124 ( 3441 PWs) bands (ev): -36.2478 -36.2478 -4.7551 -4.7499 1.9099 2.0043 2.2002 2.3260 2.3782 2.4752 2.6061 2.7160 3.0240 3.1396 3.7891 3.8103 5.1258 5.1649 6.2060 6.2494 12.9891 13.0022 15.2300 15.2320 16.7334 16.7853 19.5341 19.5557 k = 0.4348 0.1130 0.6124 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7568 -4.7517 1.9032 1.9941 2.2070 2.3276 2.3845 2.4762 2.6074 2.7147 3.0214 3.1351 3.7716 3.7930 5.1535 5.1933 6.2269 6.2688 12.9149 12.9284 15.2210 15.2236 16.8569 16.9084 19.4819 19.5030 k = 0.4293 0.1224 0.6124 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7585 -4.7534 1.8966 1.9846 2.2136 2.3294 2.3904 2.4766 2.6087 2.7137 3.0192 3.1308 3.7546 3.7760 5.1793 5.2199 6.2486 6.2887 12.8431 12.8567 15.2137 15.2168 16.9821 17.0333 19.4226 19.4431 k = 0.4239 0.1318 0.6124 ( 3444 PWs) bands (ev): -36.2478 -36.2478 -4.7602 -4.7551 1.8903 1.9759 2.2200 2.3313 2.3957 2.4767 2.6100 2.7130 3.0172 3.1269 3.7385 3.7599 5.2031 5.2443 6.2708 6.3087 12.7747 12.7883 15.2077 15.2112 17.1082 17.1591 19.3560 19.3761 k = 0.4185 0.1412 0.6124 ( 3436 PWs) bands (ev): -36.2479 -36.2479 -4.7617 -4.7567 1.8844 1.9679 2.2260 2.3333 2.4003 2.4765 2.6113 2.7126 3.0156 3.1234 3.7234 3.7447 5.2245 5.2664 6.2929 6.3284 12.7108 12.7242 15.2028 15.2067 17.2346 17.2852 19.2826 19.3023 k = 0.4130 0.1506 0.6124 ( 3443 PWs) bands (ev): -36.2479 -36.2479 -4.7631 -4.7581 1.8789 1.9609 2.2317 2.3354 2.4041 2.4760 2.6125 2.7125 3.0143 3.1202 3.7096 3.7308 5.2435 5.2859 6.3144 6.3472 12.6522 12.6652 15.1989 15.2030 17.3603 17.4109 19.2030 19.2223 k = 0.4076 0.1600 0.6124 ( 3445 PWs) bands (ev): -36.2479 -36.2479 -4.7643 -4.7594 1.8741 1.9546 2.2368 2.3375 2.4072 2.4755 2.6135 2.7127 3.0132 3.1175 3.6972 3.7183 5.2599 5.3028 6.3347 6.3646 12.5997 12.6123 15.1957 15.2001 17.4843 17.5349 19.1183 19.1372 k = 0.4022 0.1694 0.6124 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7654 -4.7605 1.8698 1.9493 2.2414 2.3394 2.4095 2.4749 2.6144 2.7130 3.0123 3.1151 3.6865 3.7074 5.2738 5.3170 6.3532 6.3802 12.5541 12.5662 15.1932 15.1978 17.6050 17.6559 19.0302 19.0486 k = 0.3967 0.1789 0.6124 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7663 -4.7615 1.8662 1.9450 2.2453 2.3413 2.4113 2.4743 2.6151 2.7135 3.0117 3.1132 3.6775 3.6983 5.2851 5.3286 6.3694 6.3934 12.5160 12.5275 15.1913 15.1960 17.7200 17.7717 18.9415 18.9588 k = 0.3913 0.1883 0.6124 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7670 -4.7622 1.8634 1.9416 2.2485 2.3428 2.4124 2.4738 2.6156 2.7140 3.0112 3.1117 3.6704 3.6910 5.2939 5.3376 6.3828 6.4040 12.4858 12.4968 15.1898 15.1947 17.8257 17.8786 18.8561 18.8715 k = 0.3859 0.1977 0.6124 ( 3445 PWs) bands (ev): -36.2479 -36.2479 -4.7675 -4.7627 1.8613 1.9391 2.2508 2.3439 2.4132 2.4734 2.6160 2.7144 3.0109 3.1106 3.6653 3.6858 5.3001 5.3439 6.3928 6.4116 12.4640 12.4745 15.1889 15.1937 17.9155 17.9702 18.7809 18.7934 k = 0.3804 0.2071 0.6124 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7678 -4.7631 1.8601 1.9376 2.2522 2.3447 2.4136 2.4731 2.6162 2.7147 3.0107 3.1099 3.6622 3.6826 5.3038 5.3478 6.3990 6.4162 12.4507 12.4610 15.1883 15.1932 17.9789 18.0356 18.7269 18.7354 k = 0.3750 0.2165 0.6124 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.3750 0.2165 0.6124 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.3696 0.2134 0.6035 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7721 -4.7672 1.8655 1.9431 2.2534 2.3369 2.4029 2.4752 2.6174 2.7117 3.0193 3.1174 3.6215 3.6474 5.3071 5.3494 6.4468 6.4639 12.5400 12.5491 15.1575 15.1623 17.9637 18.0222 18.6747 18.6806 k = 0.3641 0.2102 0.5946 ( 3456 PWs) bands (ev): -36.2480 -36.2480 -4.7768 -4.7718 1.8710 1.9482 2.2547 2.3289 2.3921 2.4770 2.6181 2.7086 3.0231 3.1193 3.5883 3.6203 5.3125 5.3531 6.4935 6.5110 12.6328 12.6407 15.1202 15.1246 17.9298 17.9892 18.6427 18.6489 k = 0.3587 0.2071 0.5857 ( 3456 PWs) bands (ev): -36.2480 -36.2480 -4.7821 -4.7771 1.8763 1.9523 2.2562 2.3209 2.3814 2.4783 2.6183 2.7053 3.0207 3.1144 3.5635 3.6018 5.3212 5.3601 6.5411 6.5590 12.7246 12.7313 15.0761 15.0801 17.9004 17.9605 18.6116 18.6180 k = 0.3533 0.2040 0.5769 ( 3466 PWs) bands (ev): -36.2481 -36.2481 -4.7880 -4.7830 1.8813 1.9556 2.2577 2.3129 2.3708 2.4792 2.6179 2.7018 3.0114 3.1022 3.5484 3.5928 5.3330 5.3703 6.5895 6.6078 12.8152 12.8207 15.0254 15.0290 17.8750 17.9356 18.5813 18.5880 k = 0.3478 0.2008 0.5680 ( 3466 PWs) bands (ev): -36.2481 -36.2481 -4.7947 -4.7896 1.8861 1.9579 2.2588 2.3051 2.3604 2.4795 2.6164 2.6981 2.9949 3.0832 3.5437 3.5934 5.3480 5.3836 6.6387 6.6573 12.9046 12.9088 14.9684 14.9716 17.8530 17.9140 18.5522 18.5591 k = 0.3424 0.1977 0.5591 ( 3472 PWs) bands (ev): -36.2482 -36.2482 -4.8020 -4.7970 1.8906 1.9594 2.2590 2.2977 2.3501 2.4791 2.6136 2.6941 2.9723 3.0588 3.5490 3.6027 5.3660 5.4001 6.6884 6.7074 12.9927 12.9957 14.9056 14.9083 17.8336 17.8950 18.5244 18.5315 k = 0.3370 0.1945 0.5502 ( 3468 PWs) bands (ev): -36.2482 -36.2482 -4.8101 -4.8050 1.8948 1.9602 2.2576 2.2912 2.3400 2.4780 2.6092 2.6897 2.9453 3.0307 3.5633 3.6195 5.3870 5.4196 6.7387 6.7581 13.0794 13.0812 14.8375 14.8397 17.8162 17.8778 18.4980 18.5053 k = 0.3315 0.1914 0.5414 ( 3468 PWs) bands (ev): -36.2483 -36.2483 -4.8189 -4.8139 1.8987 1.9604 2.2537 2.2863 2.3301 2.4761 2.6025 2.6846 2.9161 3.0007 3.5852 3.6425 5.4109 5.4422 6.7895 6.8091 13.1647 13.1653 14.7648 14.7665 17.8001 17.8619 18.4732 18.4808 k = 0.3261 0.1883 0.5325 ( 3468 PWs) bands (ev): -36.2484 -36.2484 -4.8286 -4.8236 1.9024 1.9599 2.2469 2.2830 2.3203 2.4732 2.5932 2.6789 2.8867 2.9703 3.6133 3.6707 5.4378 5.4678 6.8406 6.8605 13.2478 13.2483 14.6881 14.6895 17.7845 17.8465 18.4502 18.4581 k = 0.3207 0.1851 0.5236 ( 3470 PWs) bands (ev): -36.2485 -36.2485 -4.8390 -4.8341 1.9058 1.9590 2.2376 2.2808 2.3108 2.4689 2.5810 2.6722 2.8590 2.9410 3.6468 3.7031 5.4675 5.4963 6.8920 6.9122 13.3285 13.3301 14.6083 14.6094 17.7690 17.8310 18.4291 18.4372 k = 0.3152 0.1820 0.5147 ( 3466 PWs) bands (ev): -36.2486 -36.2486 -4.8503 -4.8454 1.9089 1.9576 2.2262 2.2790 2.3015 2.4626 2.5662 2.6646 2.8342 2.9137 3.6847 3.7392 5.4999 5.5276 6.9436 6.9641 13.4071 13.4096 14.5263 14.5273 17.7529 17.8151 18.4102 18.4185 k = 0.3098 0.1789 0.5059 ( 3466 PWs) bands (ev): -36.2486 -36.2486 -4.8625 -4.8576 1.9117 1.9558 2.2131 2.2772 2.2923 2.4535 2.5498 2.6559 2.8131 2.8890 3.7265 3.7785 5.5351 5.5618 6.9953 7.0160 13.4827 13.4860 14.4435 14.4447 17.7359 17.7982 18.3934 18.4020 k = 0.3043 0.1757 0.4970 ( 3456 PWs) bands (ev): -36.2487 -36.2487 -4.8754 -4.8706 1.9142 1.9537 2.1985 2.2751 2.2833 2.4402 2.5336 2.6463 2.7955 2.8674 3.7717 3.8208 5.5730 5.5986 7.0470 7.0679 13.5543 13.5579 14.3616 14.3633 17.7176 17.7800 18.3791 18.3879 k = 0.2989 0.1726 0.4881 ( 3456 PWs) bands (ev): -36.2488 -36.2488 -4.8893 -4.8846 1.9165 1.9514 2.1823 2.2728 2.2745 2.4217 2.5196 2.6358 2.7812 2.8488 3.8199 3.8659 5.6134 5.6382 7.0986 7.1197 13.6190 13.6224 14.2837 14.2867 17.6979 17.7604 18.3673 18.3762 k = 0.2935 0.1694 0.4792 ( 3456 PWs) bands (ev): -36.2490 -36.2490 -4.9040 -4.8994 1.9184 1.9488 2.1648 2.2658 2.2701 2.3982 2.5086 2.6248 2.7694 2.8330 3.8709 3.9135 5.6564 5.6804 7.1500 7.1714 13.6721 13.6741 14.2153 14.2206 17.6764 17.7391 18.3580 18.3672 k = 0.2880 0.1663 0.4704 ( 3452 PWs) bands (ev): -36.2491 -36.2491 -4.9195 -4.9150 1.9200 1.9460 2.1461 2.2570 2.2672 2.3712 2.5004 2.6136 2.7594 2.8198 3.9246 3.9637 5.7018 5.7251 7.2013 7.2228 13.7033 13.7040 14.1661 14.1753 17.6533 17.7161 18.3516 18.3609 k = 0.2826 0.1632 0.4615 ( 3452 PWs) bands (ev): -36.2492 -36.2492 -4.9360 -4.9316 1.9212 1.9430 2.1265 2.2480 2.2641 2.3423 2.4941 2.6026 2.7508 2.8085 3.9807 4.0163 5.7496 5.7722 7.2521 7.2738 13.6987 13.7029 14.1485 14.1623 17.6283 17.6914 18.3479 18.3574 k = 0.2772 0.1600 0.4526 ( 3456 PWs) bands (ev): -36.2493 -36.2493 -4.9532 -4.9489 1.9221 1.9398 2.1061 2.2385 2.2608 2.3134 2.4891 2.5921 2.7429 2.7989 4.0392 4.0712 5.7996 5.8216 7.3026 7.3245 13.6584 13.6652 14.1663 14.1839 17.6015 17.6649 18.3472 18.3568 k = 0.2717 0.1569 0.4437 ( 3452 PWs) bands (ev): -36.2495 -36.2495 -4.9713 -4.9671 1.9226 1.9365 2.0852 2.2276 2.2574 2.2861 2.4850 2.5821 2.7355 2.7905 4.1000 4.1285 5.8519 5.8734 7.3526 7.3746 13.5924 13.6005 14.2104 14.2305 17.5730 17.6367 18.3494 18.3591 k = 0.2663 0.1538 0.4349 ( 3456 PWs) bands (ev): -36.2496 -36.2496 -4.9902 -4.9862 1.9226 1.9330 2.0643 2.2138 2.2539 2.2625 2.4815 2.5729 2.7284 2.7829 4.1630 4.1881 5.9063 5.9272 7.4021 7.4241 13.5115 13.5200 14.2696 14.2915 17.5429 17.6069 18.3546 18.3644 k = 0.2609 0.1506 0.4260 ( 3461 PWs) bands (ev): -36.2498 -36.2498 -5.0099 -5.0060 1.9221 1.9293 2.0436 2.1958 2.2445 2.2503 2.4784 2.5644 2.7214 2.7758 4.2281 4.2499 5.9627 5.9831 7.4509 7.4730 13.4222 13.4310 14.3370 14.3605 17.5112 17.5755 18.3628 18.3725 k = 0.2554 0.1475 0.4171 ( 3459 PWs) bands (ev): -36.2500 -36.2500 -5.0303 -5.0265 1.9211 1.9253 2.0234 2.1744 2.2317 2.2466 2.4757 2.5566 2.7144 2.7691 4.2953 4.3139 6.0210 6.0410 7.4990 7.5212 13.3283 13.3372 14.4091 14.4341 17.4780 17.5428 18.3738 18.3836 k = 0.2500 0.1443 0.4082 ( 3463 PWs) bands (ev): -36.2502 -36.2502 -5.0514 -5.0478 1.9194 1.9209 2.0040 2.1518 2.2219 2.2428 2.4734 2.5497 2.7073 2.7627 4.3645 4.3801 6.0811 6.1007 7.5464 7.5686 13.2315 13.2405 14.4840 14.5105 17.4436 17.5088 18.3875 18.3972 k = 0.2446 0.1412 0.3994 ( 3449 PWs) bands (ev): -36.2503 -36.2503 -5.0732 -5.0698 1.9160 1.9171 1.9860 2.1297 2.2137 2.2388 2.4714 2.5434 2.7001 2.7564 4.4357 4.4485 6.1429 6.1620 7.5929 7.6152 13.1331 13.1421 14.5607 14.5888 17.4080 17.4737 18.4036 18.4132 k = 0.2391 0.1381 0.3905 ( 3449 PWs) bands (ev): -36.2505 -36.2505 -5.0957 -5.0924 1.9103 1.9141 1.9696 2.1089 2.2063 2.2348 2.4697 2.5378 2.6928 2.7501 4.5089 4.5189 6.2063 6.2250 7.6385 7.6608 13.0338 13.0428 14.6386 14.6682 17.3713 17.4376 18.4217 18.4309 k = 0.2337 0.1349 0.3816 ( 3449 PWs) bands (ev): -36.2507 -36.2507 -5.1187 -5.1156 1.9034 1.9103 1.9553 2.0899 2.1995 2.2307 2.4683 2.5329 2.6854 2.7438 4.5839 4.5914 6.2711 6.2895 7.6832 7.7055 12.9339 12.9429 14.7172 14.7485 17.3339 17.4007 18.4407 18.4495 k = 0.2283 0.1318 0.3727 ( 3451 PWs) bands (ev): -36.2509 -36.2509 -5.1423 -5.1393 1.8952 1.9058 1.9435 2.0727 2.1931 2.2264 2.4672 2.5286 2.6779 2.7375 4.6608 4.6660 6.3373 6.3553 7.7269 7.7491 12.8338 12.8429 14.7964 14.8293 17.2957 17.3631 18.4593 18.4675 k = 0.2228 0.1286 0.3639 ( 3455 PWs) bands (ev): -36.2511 -36.2511 -5.1663 -5.1635 1.8856 1.9006 1.9341 2.0575 2.1869 2.2219 2.4664 2.5249 2.6703 2.7312 4.7395 4.7425 6.4048 6.4224 7.7695 7.7917 12.7338 12.7428 14.8757 14.9104 17.2569 17.3250 18.4751 18.4824 k = 0.2174 0.1255 0.3550 ( 3467 PWs) bands (ev): -36.2513 -36.2513 -5.1909 -5.1882 1.8752 1.8947 1.9268 2.0441 2.1810 2.2172 2.4660 2.5217 2.6627 2.7248 4.8200 4.8210 6.4733 6.4905 7.8111 7.8331 12.6340 12.6430 14.9551 14.9916 17.2178 17.2866 18.4842 18.4902 k = 0.2120 0.1224 0.3461 ( 3469 PWs) bands (ev): -36.2516 -36.2516 -5.2158 -5.2132 1.8646 1.8884 1.9210 2.0324 2.1752 2.2124 2.4659 2.5191 2.6552 2.7185 4.9014 4.9022 6.5428 6.5597 7.8515 7.8735 12.5345 12.5435 15.0343 15.0727 17.1784 17.2479 18.4806 18.4850 k = 0.2065 0.1192 0.3372 ( 3467 PWs) bands (ev): -36.2518 -36.2518 -5.2410 -5.2386 1.8544 1.8818 1.9161 2.0222 2.1695 2.2074 2.4660 2.5170 2.6477 2.7121 4.9837 4.9861 6.6132 6.6297 7.8908 7.9126 12.4355 12.4444 15.1132 15.1534 17.1389 17.2092 18.4576 18.4603 k = 0.2011 0.1161 0.3284 ( 3467 PWs) bands (ev): -36.2520 -36.2520 -5.2665 -5.2643 1.8447 1.8752 1.9118 2.0133 2.1639 2.2021 2.4666 2.5154 2.6403 2.7057 5.0677 5.0717 6.6843 6.7004 7.9288 7.9505 12.3369 12.3459 15.1914 15.2336 17.0995 17.1705 18.4114 18.4128 k = 0.1957 0.1130 0.3195 ( 3467 PWs) bands (ev): -36.2522 -36.2522 -5.2922 -5.2901 1.8359 1.8687 1.9079 2.0054 2.1585 2.1967 2.4674 2.5143 2.6331 2.6994 5.1535 5.1589 6.7560 6.7717 7.9657 7.9871 12.2390 12.2479 15.2688 15.3130 17.0602 17.1320 18.3442 18.3450 k = 0.1902 0.1098 0.3106 ( 3463 PWs) bands (ev): -36.2525 -36.2525 -5.3181 -5.3161 1.8280 1.8624 1.9042 1.9983 2.1531 2.1910 2.4685 2.5137 2.6261 2.6931 5.2411 5.2476 6.8281 6.8434 8.0013 8.0225 12.1417 12.1505 15.3452 15.3914 17.0212 17.0939 18.2622 18.2629 k = 0.1848 0.1067 0.3017 ( 3459 PWs) bands (ev): -36.2527 -36.2527 -5.3440 -5.3422 1.8210 1.8566 1.9008 1.9917 2.1478 2.1852 2.4699 2.5134 2.6193 2.6870 5.3302 5.3379 6.9006 6.9155 8.0357 8.0566 12.0450 12.0538 15.4202 15.4685 16.9827 17.0562 18.1714 18.1722 k = 0.1793 0.1035 0.2929 ( 3457 PWs) bands (ev): -36.2529 -36.2529 -5.3700 -5.3683 1.8151 1.8513 1.8975 1.9856 2.1426 2.1792 2.4716 2.5136 2.6128 2.6809 5.4210 5.4296 6.9733 6.9877 8.0688 8.0895 11.9490 11.9577 15.4936 15.5440 16.9448 17.0192 18.0761 18.0772 k = 0.1739 0.1004 0.2840 ( 3457 PWs) bands (ev): -36.2532 -36.2532 -5.3959 -5.3944 1.8101 1.8466 1.8943 1.9798 2.1374 2.1730 2.4736 2.5141 2.6066 2.6750 5.5133 5.5228 7.0460 7.0599 8.1006 8.1210 11.8537 11.8624 15.5650 15.6175 16.9075 16.9828 17.9790 17.9803 k = 0.1685 0.0973 0.2751 ( 3457 PWs) bands (ev): -36.2534 -36.2534 -5.4218 -5.4204 1.8060 1.8426 1.8912 1.9742 2.1322 2.1668 2.4759 2.5150 2.6007 2.6692 5.6071 5.6173 7.1186 7.1321 8.1311 8.1512 11.7591 11.7677 15.6341 15.6888 16.8711 16.9472 17.8816 17.8832 k = 0.1630 0.0941 0.2662 ( 3463 PWs) bands (ev): -36.2536 -36.2536 -5.4475 -5.4462 1.8028 1.8391 1.8882 1.9687 2.1272 2.1604 2.4784 2.5163 2.5952 2.6636 5.7023 5.7131 7.1910 7.2040 8.1604 8.1801 11.6652 11.6737 15.7006 15.7574 16.8356 16.9126 17.7851 17.7870 k = 0.1576 0.0910 0.2574 ( 3459 PWs) bands (ev): -36.2539 -36.2539 -5.4729 -5.4718 1.8004 1.8364 1.8852 1.9633 2.1222 2.1539 2.4811 2.5178 2.5901 2.6582 5.7988 5.8101 7.2629 7.2755 8.1884 8.2077 11.5720 11.5803 15.7641 15.8229 16.8011 16.8789 17.6902 17.6924 k = 0.1522 0.0879 0.2485 ( 3459 PWs) bands (ev): -36.2541 -36.2541 -5.4981 -5.4971 1.7988 1.8342 1.8823 1.9580 2.1172 2.1474 2.4841 2.5196 2.5854 2.6530 5.8966 5.9084 7.3344 7.3465 8.2151 8.2340 11.4794 11.4876 15.8242 15.8850 16.7678 16.8463 17.5972 17.5997 k = 0.1467 0.0847 0.2396 ( 3463 PWs) bands (ev): -36.2544 -36.2544 -5.5230 -5.5220 1.7979 1.8326 1.8794 1.9527 2.1124 2.1409 2.4873 2.5217 2.5810 2.6480 5.9956 6.0077 7.4052 7.4168 8.2406 8.2591 11.3875 11.3956 15.8806 15.9432 16.7357 16.8148 17.5066 17.5093 k = 0.1413 0.0816 0.2307 ( 3465 PWs) bands (ev): -36.2546 -36.2546 -5.5475 -5.5466 1.7977 1.8315 1.8766 1.9473 2.1076 2.1344 2.4906 2.5239 2.5771 2.6433 6.0958 6.1081 7.4751 7.4863 8.2648 8.2829 11.2962 11.3042 15.9329 15.9972 16.7048 16.7844 17.4185 17.4215 k = 0.1359 0.0784 0.2219 ( 3461 PWs) bands (ev): -36.2548 -36.2548 -5.5715 -5.5707 1.7980 1.8309 1.8738 1.9420 2.1029 2.1279 2.4941 2.5264 2.5736 2.6387 6.1969 6.2094 7.5441 7.5548 8.2879 8.3054 11.2055 11.2133 15.9809 16.0464 16.6754 16.7552 17.3331 17.3364 k = 0.1304 0.0753 0.2130 ( 3465 PWs) bands (ev): -36.2551 -36.2551 -5.5950 -5.5943 1.7988 1.8307 1.8711 1.9366 2.0984 2.1216 2.4978 2.5290 2.5705 2.6344 6.2990 6.3116 7.6119 7.6221 8.3097 8.3267 11.1153 11.1229 16.0242 16.0907 16.6474 16.7270 17.2507 17.2541 k = 0.1250 0.0722 0.2041 ( 3465 PWs) bands (ev): -36.2553 -36.2553 -5.6180 -5.6174 1.8001 1.8308 1.8684 1.9313 2.0940 2.1154 2.5015 2.5317 2.5679 2.6302 6.4020 6.4146 7.6785 7.6882 8.3304 8.3469 11.0256 11.0331 16.0628 16.1298 16.6209 16.6999 17.1712 17.1749 k = 0.1196 0.0690 0.1952 ( 3465 PWs) bands (ev): -36.2555 -36.2555 -5.6403 -5.6398 1.8018 1.8313 1.8658 1.9260 2.0898 2.1093 2.5053 2.5345 2.5656 2.6263 6.5058 6.5183 7.7436 7.7528 8.3499 8.3658 10.9364 10.9437 16.0965 16.1633 16.5958 16.6738 17.0948 17.0988 k = 0.1141 0.0659 0.1864 ( 3475 PWs) bands (ev): -36.2557 -36.2557 -5.6620 -5.6616 1.8037 1.8320 1.8633 1.9207 2.0858 2.1035 2.5093 2.5374 2.5637 2.6226 6.6103 6.6227 7.8072 7.8159 8.3683 8.3836 10.8476 10.8547 16.1254 16.1913 16.5722 16.6484 17.0217 17.0259 k = 0.1087 0.0628 0.1775 ( 3475 PWs) bands (ev): -36.2560 -36.2560 -5.6831 -5.6826 1.8059 1.8329 1.8608 1.9154 2.0819 2.0979 2.5132 2.5403 2.5621 2.6191 6.7153 6.7275 7.8690 7.8772 8.3856 8.4003 10.7591 10.7660 16.1495 16.2138 16.5499 16.6236 16.9518 16.9563 k = 0.1033 0.0596 0.1686 ( 3483 PWs) bands (ev): -36.2562 -36.2562 -5.7033 -5.7030 1.8083 1.8340 1.8584 1.9102 2.0783 2.0926 2.5172 2.5432 2.5609 2.6158 6.8208 6.8328 7.9290 7.9367 8.4019 8.4159 10.6710 10.6776 16.1692 16.2310 16.5287 16.5992 16.8853 16.8900 k = 0.0978 0.0565 0.1597 ( 3485 PWs) bands (ev): -36.2564 -36.2564 -5.7228 -5.7225 1.8108 1.8351 1.8562 1.9051 2.0750 2.0876 2.5212 2.5461 2.5601 2.6126 6.9267 6.9384 7.9869 7.9941 8.4171 8.4305 10.5831 10.5894 16.1847 16.2431 16.5085 16.5751 16.8223 16.8272 k = 0.0924 0.0533 0.1509 ( 3477 PWs) bands (ev): -36.2566 -36.2566 -5.7415 -5.7412 1.8134 1.8362 1.8540 1.9000 2.0719 2.0830 2.5251 2.5490 2.5595 2.6096 7.0328 7.0442 8.0427 8.0494 8.4313 8.4440 10.4954 10.5015 16.1964 16.2508 16.4890 16.5510 16.7628 16.7679 k = 0.0870 0.0502 0.1420 ( 3469 PWs) bands (ev): -36.2567 -36.2567 -5.7593 -5.7591 1.8159 1.8373 1.8519 1.8950 2.0690 2.0786 2.5290 2.5518 2.5592 2.6068 7.1390 7.1501 8.0962 8.1024 8.4446 8.4566 10.4078 10.4136 16.2047 16.2544 16.4700 16.5267 16.7070 16.7121 k = 0.0815 0.0471 0.1331 ( 3461 PWs) bands (ev): -36.2569 -36.2569 -5.7762 -5.7760 1.8185 1.8384 1.8500 1.8902 2.0665 2.0747 2.5328 2.5545 2.5591 2.6041 7.2452 7.2559 8.1472 8.1529 8.4569 8.4682 10.3204 10.3259 16.2100 16.2547 16.4513 16.5023 16.6549 16.6600 k = 0.0761 0.0439 0.1242 ( 3473 PWs) bands (ev): -36.2571 -36.2571 -5.7922 -5.7920 1.8209 1.8394 1.8482 1.8855 2.0642 2.0711 2.5366 2.5571 2.5593 2.6016 7.3512 7.3614 8.1957 8.2008 8.4683 8.4788 10.2331 10.2382 16.2128 16.2520 16.4327 16.4778 16.6066 16.6116 k = 0.0707 0.0408 0.1154 ( 3473 PWs) bands (ev): -36.2572 -36.2572 -5.8072 -5.8071 1.8232 1.8403 1.8465 1.8810 2.0622 2.0679 2.5402 2.5596 2.5598 2.5991 7.4569 7.4667 8.2414 8.2461 8.4788 8.4885 10.1458 10.1506 16.2133 16.2470 16.4144 16.4534 16.5622 16.5669 k = 0.0652 0.0377 0.1065 ( 3467 PWs) bands (ev): -36.2574 -36.2574 -5.8212 -5.8211 1.8254 1.8411 1.8450 1.8766 2.0605 2.0651 2.5436 2.5604 2.5619 2.5968 7.5621 7.5713 8.2843 8.2885 8.4885 8.4974 10.0586 10.0630 16.2117 16.2399 16.3965 16.4293 16.5216 16.5258 k = 0.0598 0.0345 0.0976 ( 3469 PWs) bands (ev): -36.2575 -36.2575 -5.8342 -5.8341 1.8275 1.8418 1.8437 1.8725 2.0590 2.0626 2.5470 2.5612 2.5640 2.5945 7.6666 7.6753 8.3243 8.3279 8.4973 8.5054 9.9715 9.9755 16.2083 16.2312 16.3793 16.4060 16.4848 16.4884 k = 0.0543 0.0314 0.0887 ( 3469 PWs) bands (ev): -36.2577 -36.2577 -5.8461 -5.8461 1.8293 1.8423 1.8426 1.8685 2.0577 2.0605 2.5501 2.5621 2.5660 2.5924 7.7701 7.7782 8.3611 8.3643 8.5054 8.5126 9.8846 9.8881 16.2032 16.2211 16.3633 16.3841 16.4515 16.4545 k = 0.0489 0.0282 0.0799 ( 3469 PWs) bands (ev): -36.2578 -36.2578 -5.8570 -5.8570 1.8310 1.8417 1.8427 1.8647 2.0567 2.0587 2.5531 2.5632 2.5677 2.5903 7.8723 7.8798 8.3949 8.3975 8.5127 8.5190 9.7980 9.8011 16.1966 16.2099 16.3489 16.3643 16.4217 16.4240 k = 0.0435 0.0251 0.0710 ( 3475 PWs) bands (ev): -36.2579 -36.2579 -5.8668 -5.8668 1.8325 1.8409 1.8429 1.8612 2.0558 2.0573 2.5559 2.5644 2.5693 2.5883 7.9728 7.9797 8.4253 8.4273 8.5193 8.5247 9.7119 9.7146 16.1887 16.1980 16.3362 16.3469 16.3951 16.3968 k = 0.0380 0.0220 0.0621 ( 3475 PWs) bands (ev): -36.2580 -36.2580 -5.8755 -5.8755 1.8339 1.8404 1.8431 1.8579 2.0551 2.0561 2.5585 2.5657 2.5706 2.5863 8.0712 8.0774 8.4524 8.4538 8.5252 8.5296 9.6268 9.6291 16.1798 16.1859 16.3253 16.3324 16.3717 16.3728 k = 0.0326 0.0188 0.0532 ( 3479 PWs) bands (ev): -36.2581 -36.2581 -5.8830 -5.8830 1.8351 1.8402 1.8431 1.8548 2.0545 2.0552 2.5609 2.5670 2.5717 2.5843 8.1665 8.1721 8.4760 8.4768 8.5304 8.5338 9.5433 9.5451 16.1704 16.1742 16.3163 16.3206 16.3512 16.3519 k = 0.0272 0.0157 0.0444 ( 3479 PWs) bands (ev): -36.2581 -36.2581 -5.8894 -5.8894 1.8361 1.8401 1.8431 1.8520 2.0541 2.0544 2.5631 2.5683 2.5726 2.5824 8.2578 8.2626 8.4960 8.4961 8.5352 8.5374 9.4624 9.4637 16.1612 16.1633 16.3090 16.3113 16.3338 16.3342 k = 0.0217 0.0126 0.0355 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8947 -5.8947 1.8371 1.8403 1.8429 1.8495 2.0537 2.0539 2.5653 2.5695 2.5732 2.5805 8.3431 8.3472 8.5115 8.5123 8.5396 8.5406 9.3857 9.3865 16.1527 16.1537 16.3032 16.3044 16.3194 16.3196 k = 0.0163 0.0094 0.0266 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8988 -5.8988 1.8381 1.8405 1.8427 1.8471 2.0535 2.0535 2.5673 2.5706 2.5735 2.5787 8.4196 8.4228 8.5230 8.5246 8.5436 8.5438 9.3160 9.3165 16.1455 16.1459 16.2989 16.2994 16.3081 16.3082 k = 0.0109 0.0063 0.0177 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9018 -5.9018 1.8392 1.8409 1.8424 1.8451 2.0533 2.0533 2.5693 2.5716 2.5736 2.5768 8.4823 8.4845 8.5305 8.5325 8.5471 8.5480 9.2579 9.2580 16.1401 16.1402 16.2959 16.2960 16.3000 16.3000 k = 0.0054 0.0031 0.0089 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9035 -5.9035 1.8403 1.8413 1.8421 1.8433 2.0532 2.0532 2.5712 2.5725 2.5735 2.5749 8.5237 8.5245 8.5348 8.5360 8.5522 8.5526 9.2179 9.2179 16.1367 16.1367 16.2941 16.2941 16.2951 16.2951 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9041 -5.9041 1.8417 1.8417 1.8417 1.8417 2.0531 2.0531 2.5731 2.5731 2.5731 2.5731 8.5365 8.5365 8.5365 8.5365 8.5565 8.5565 9.2034 9.2034 16.1355 16.1355 16.2935 16.2935 16.2935 16.2935 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9041 -5.9041 1.8417 1.8417 1.8417 1.8417 2.0531 2.0531 2.5731 2.5731 2.5731 2.5731 8.5365 8.5365 8.5365 8.5365 8.5565 8.5565 9.2034 9.2034 16.1355 16.1355 16.2935 16.2935 16.2935 16.2935 k = 0.0089 0.0052 0.0036 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9035 -5.9035 1.8403 1.8417 1.8417 1.8434 2.0532 2.0532 2.5711 2.5729 2.5729 2.5750 8.5235 8.5235 8.5350 8.5364 8.5525 8.5525 9.2181 9.2181 16.1367 16.1367 16.2940 16.2940 16.2951 16.2952 k = 0.0179 0.0103 0.0073 ( 3479 PWs) bands (ev): -36.2583 -36.2583 -5.9017 -5.9017 1.8391 1.8416 1.8416 1.8452 2.0533 2.0533 2.5692 2.5726 2.5726 2.5770 8.4809 8.4809 8.5317 8.5345 8.5478 8.5478 9.2584 9.2584 16.1402 16.1402 16.2958 16.2958 16.3002 16.3003 k = 0.0268 0.0155 0.0109 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8988 -5.8988 1.8382 1.8415 1.8415 1.8473 2.0535 2.0535 2.5672 2.5720 2.5720 2.5789 8.4158 8.4158 8.5268 8.5310 8.5430 8.5430 9.3169 9.3169 16.1458 16.1458 16.2988 16.2988 16.3087 16.3088 k = 0.0357 0.0206 0.0146 ( 3479 PWs) bands (ev): -36.2582 -36.2582 -5.8946 -5.8946 1.8375 1.8413 1.8413 1.8496 2.0538 2.0538 2.5653 2.5711 2.5711 2.5808 8.3362 8.3362 8.5202 8.5258 8.5368 8.5368 9.3866 9.3866 16.1532 16.1532 16.3033 16.3033 16.3204 16.3206 k = 0.0446 0.0258 0.0182 ( 3479 PWs) bands (ev): -36.2581 -36.2581 -5.8893 -5.8893 1.8370 1.8411 1.8411 1.8522 2.0543 2.0543 2.5634 2.5701 2.5701 2.5828 8.2471 8.2471 8.5120 8.5189 8.5292 8.5292 9.4630 9.4630 16.1620 16.1620 16.3097 16.3097 16.3354 16.3355 k = 0.0536 0.0309 0.0219 ( 3482 PWs) bands (ev): -36.2581 -36.2581 -5.8828 -5.8828 1.8368 1.8408 1.8408 1.8549 2.0548 2.0548 2.5616 2.5688 2.5688 2.5847 8.1513 8.1513 8.5022 8.5104 8.5200 8.5200 9.5432 9.5432 16.1715 16.1715 16.3182 16.3182 16.3535 16.3536 k = 0.0625 0.0361 0.0255 ( 3473 PWs) bands (ev): -36.2580 -36.2580 -5.8751 -5.8751 1.8368 1.8404 1.8404 1.8578 2.0556 2.0556 2.5598 2.5673 2.5673 2.5867 8.0507 8.0507 8.4909 8.5004 8.5093 8.5093 9.6256 9.6256 16.1810 16.1810 16.3295 16.3295 16.3745 16.3746 k = 0.0714 0.0412 0.0292 ( 3467 PWs) bands (ev): -36.2579 -36.2579 -5.8664 -5.8664 1.8369 1.8399 1.8399 1.8609 2.0565 2.0565 2.5580 2.5655 2.5655 2.5886 7.9463 7.9463 8.4781 8.4889 8.4972 8.4972 9.7091 9.7091 16.1898 16.1898 16.3439 16.3439 16.3982 16.3983 k = 0.0804 0.0464 0.0328 ( 3473 PWs) bands (ev): -36.2578 -36.2578 -5.8565 -5.8565 1.8373 1.8393 1.8393 1.8641 2.0577 2.0577 2.5564 2.5636 2.5636 2.5906 7.8390 7.8390 8.4639 8.4759 8.4836 8.4836 9.7932 9.7932 16.1971 16.1971 16.3619 16.3619 16.4246 16.4247 k = 0.0893 0.0515 0.0365 ( 3473 PWs) bands (ev): -36.2576 -36.2576 -5.8455 -5.8455 1.8379 1.8386 1.8386 1.8675 2.0591 2.0591 2.5548 2.5616 2.5616 2.5926 7.7291 7.7291 8.4483 8.4616 8.4687 8.4687 9.8773 9.8773 16.2026 16.2026 16.3834 16.3834 16.4533 16.4533 k = 0.0982 0.0567 0.0401 ( 3473 PWs) bands (ev): -36.2575 -36.2575 -5.8334 -5.8334 1.8379 1.8379 1.8386 1.8710 2.0607 2.0607 2.5534 2.5594 2.5594 2.5947 7.6171 7.6171 8.4315 8.4459 8.4525 8.4525 9.9614 9.9614 16.2062 16.2062 16.4084 16.4084 16.4841 16.4841 k = 0.1071 0.0619 0.0437 ( 3467 PWs) bands (ev): -36.2574 -36.2574 -5.8203 -5.8203 1.8370 1.8370 1.8395 1.8746 2.0627 2.0627 2.5521 2.5570 2.5570 2.5968 7.5034 7.5034 8.4135 8.4290 8.4350 8.4350 10.0452 10.0452 16.2077 16.2077 16.4364 16.4364 16.5167 16.5167 k = 0.1161 0.0670 0.0474 ( 3467 PWs) bands (ev): -36.2572 -36.2572 -5.8062 -5.8062 1.8360 1.8360 1.8405 1.8782 2.0649 2.0649 2.5509 2.5545 2.5545 2.5989 7.3880 7.3880 8.3943 8.4109 8.4165 8.4165 10.1286 10.1286 16.2074 16.2074 16.4669 16.4669 16.5509 16.5509 k = 0.1250 0.0722 0.0510 ( 3470 PWs) bands (ev): -36.2571 -36.2571 -5.7910 -5.7910 1.8350 1.8350 1.8417 1.8819 2.0674 2.0674 2.5500 2.5519 2.5519 2.6011 7.2712 7.2712 8.3741 8.3918 8.3969 8.3969 10.2116 10.2116 16.2052 16.2052 16.4995 16.4995 16.5862 16.5863 k = 0.1339 0.0773 0.0547 ( 3470 PWs) bands (ev): -36.2569 -36.2569 -5.7750 -5.7750 1.8340 1.8340 1.8430 1.8855 2.0702 2.0702 2.5492 2.5493 2.5493 2.6034 7.1532 7.1532 8.3530 8.3716 8.3763 8.3763 10.2940 10.2940 16.2012 16.2012 16.5336 16.5336 16.6224 16.6226 k = 0.1429 0.0825 0.0583 ( 3464 PWs) bands (ev): -36.2567 -36.2567 -5.7580 -5.7580 1.8330 1.8330 1.8443 1.8892 2.0733 2.0733 2.5466 2.5466 2.5487 2.6058 7.0341 7.0341 8.3310 8.3505 8.3548 8.3548 10.3760 10.3760 16.1956 16.1956 16.5687 16.5687 16.6591 16.6593 k = 0.1518 0.0876 0.0620 ( 3467 PWs) bands (ev): -36.2565 -36.2565 -5.7401 -5.7401 1.8320 1.8320 1.8458 1.8928 2.0767 2.0767 2.5439 2.5439 2.5484 2.6083 6.9141 6.9141 8.3082 8.3286 8.3326 8.3326 10.4574 10.4574 16.1883 16.1883 16.6044 16.6044 16.6959 16.6962 k = 0.1607 0.0928 0.0656 ( 3473 PWs) bands (ev): -36.2563 -36.2563 -5.7214 -5.7214 1.8311 1.8311 1.8473 1.8964 2.0803 2.0803 2.5412 2.5412 2.5484 2.6108 6.7934 6.7934 8.2848 8.3060 8.3096 8.3096 10.5384 10.5384 16.1794 16.1794 16.6402 16.6402 16.7324 16.7328 k = 0.1696 0.0979 0.0693 ( 3482 PWs) bands (ev): -36.2562 -36.2562 -5.7018 -5.7018 1.8304 1.8304 1.8489 1.8998 2.0841 2.0841 2.5386 2.5386 2.5487 2.6135 6.6721 6.6721 8.2607 8.2827 8.2860 8.2860 10.6187 10.6187 16.1690 16.1690 16.6756 16.6756 16.7683 16.7688 k = 0.1786 0.1031 0.0729 ( 3473 PWs) bands (ev): -36.2559 -36.2559 -5.6816 -5.6816 1.8299 1.8299 1.8505 1.9031 2.0882 2.0882 2.5360 2.5360 2.5493 2.6163 6.5502 6.5502 8.2362 8.2588 8.2619 8.2619 10.6986 10.6986 16.1570 16.1570 16.7103 16.7103 16.8031 16.8036 k = 0.1875 0.1083 0.0765 ( 3479 PWs) bands (ev): -36.2557 -36.2557 -5.6606 -5.6606 1.8297 1.8297 1.8521 1.9063 2.0924 2.0924 2.5335 2.5335 2.5502 2.6193 6.4281 6.4281 8.2112 8.2345 8.2374 8.2374 10.7778 10.7778 16.1435 16.1435 16.7437 16.7437 16.8365 16.8370 k = 0.1964 0.1134 0.0802 ( 3479 PWs) bands (ev): -36.2555 -36.2555 -5.6390 -5.6390 1.8299 1.8299 1.8537 1.9092 2.0967 2.0967 2.5312 2.5312 2.5515 2.6223 6.3057 6.3057 8.1860 8.2097 8.2124 8.2124 10.8565 10.8565 16.1287 16.1287 16.7754 16.7754 16.8679 16.8685 k = 0.2054 0.1186 0.0838 ( 3479 PWs) bands (ev): -36.2553 -36.2553 -5.6168 -5.6168 1.8305 1.8305 1.8553 1.9120 2.1012 2.1012 2.5290 2.5290 2.5531 2.6255 6.1832 6.1832 8.1604 8.1847 8.1873 8.1873 10.9347 10.9347 16.1124 16.1124 16.8052 16.8052 16.8972 16.8977 k = 0.2143 0.1237 0.0875 ( 3479 PWs) bands (ev): -36.2551 -36.2551 -5.5940 -5.5940 1.8316 1.8316 1.8568 1.9145 2.1056 2.1056 2.5270 2.5270 2.5551 2.6288 6.0608 6.0608 8.1348 8.1594 8.1619 8.1619 11.0122 11.0122 16.0949 16.0949 16.8325 16.8325 16.9239 16.9244 k = 0.2232 0.1289 0.0911 ( 3473 PWs) bands (ev): -36.2548 -36.2548 -5.5708 -5.5708 1.8333 1.8333 1.8584 1.9168 2.1101 2.1101 2.5253 2.5253 2.5576 2.6322 5.9386 5.9386 8.1090 8.1340 8.1364 8.1364 11.0891 11.0891 16.0762 16.0762 16.8572 16.8572 16.9477 16.9482 k = 0.2321 0.1340 0.0948 ( 3455 PWs) bands (ev): -36.2546 -36.2546 -5.5472 -5.5472 1.8357 1.8357 1.8598 1.9188 2.1145 2.1145 2.5238 2.5238 2.5603 2.6358 5.8168 5.8168 8.0832 8.1085 8.1109 8.1109 11.1653 11.1653 16.0564 16.0564 16.8790 16.8790 16.9685 16.9689 k = 0.2411 0.1392 0.0984 ( 3461 PWs) bands (ev): -36.2544 -36.2544 -5.5232 -5.5232 1.8389 1.8389 1.8613 1.9206 2.1188 2.1188 2.5225 2.5225 2.5635 2.6395 5.6953 5.6953 8.0576 8.0830 8.0854 8.0854 11.2408 11.2408 16.0356 16.0356 16.8977 16.8977 16.9861 16.9864 k = 0.2500 0.1443 0.1021 ( 3455 PWs) bands (ev): -36.2541 -36.2541 -5.4990 -5.4990 1.8429 1.8429 1.8627 1.9221 2.1229 2.1229 2.5216 2.5216 2.5671 2.6433 5.5745 5.5745 8.0321 8.0576 8.0601 8.0601 11.3155 11.3155 16.0139 16.0139 16.9131 16.9131 17.0003 17.0005 k = 0.2589 0.1495 0.1057 ( 3455 PWs) bands (ev): -36.2539 -36.2539 -5.4745 -5.4745 1.8478 1.8478 1.8640 1.9232 2.1269 2.1269 2.5211 2.5211 2.5710 2.6472 5.4545 5.4545 8.0068 8.0323 8.0349 8.0349 11.3893 11.3893 15.9915 15.9915 16.9252 16.9252 17.0111 17.0111 k = 0.2679 0.1546 0.1094 ( 3449 PWs) bands (ev): -36.2537 -36.2537 -5.4499 -5.4499 1.8538 1.8538 1.8652 1.9241 2.1307 2.1307 2.5208 2.5208 2.5753 2.6511 5.3352 5.3352 7.9818 8.0073 8.0100 8.0100 11.4623 11.4623 15.9683 15.9683 16.9341 16.9341 17.0184 17.0185 k = 0.2768 0.1598 0.1130 ( 3449 PWs) bands (ev): -36.2534 -36.2534 -5.4253 -5.4253 1.8608 1.8608 1.8664 1.9247 2.1343 2.1343 2.5210 2.5210 2.5800 2.6552 5.2170 5.2170 7.9572 7.9826 7.9855 7.9855 11.5342 11.5342 15.9446 15.9446 16.9397 16.9397 17.0223 17.0226 k = 0.2857 0.1650 0.1166 ( 3452 PWs) bands (ev): -36.2532 -36.2532 -5.4007 -5.4007 1.8675 1.8690 1.8690 1.9251 2.1375 2.1375 2.5215 2.5215 2.5849 2.6593 5.0999 5.0999 7.9331 7.9582 7.9613 7.9613 11.6051 11.6051 15.9205 15.9205 16.9422 16.9422 17.0231 17.0236 k = 0.2946 0.1701 0.1203 ( 3452 PWs) bands (ev): -36.2530 -36.2530 -5.3762 -5.3762 1.8685 1.8785 1.8785 1.9251 2.1405 2.1405 2.5223 2.5223 2.5902 2.6634 4.9841 4.9841 7.9094 7.9343 7.9376 7.9376 11.6749 11.6749 15.8960 15.8960 16.9417 16.9417 17.0210 17.0216 k = 0.3036 0.1753 0.1239 ( 3452 PWs) bands (ev): -36.2528 -36.2528 -5.3519 -5.3519 1.8695 1.8892 1.8892 1.9249 2.1433 2.1433 2.5235 2.5235 2.5957 2.6675 4.8696 4.8696 7.8863 7.9108 7.9145 7.9145 11.7433 11.7433 15.8713 15.8713 16.9386 16.9386 17.0162 17.0170 k = 0.3125 0.1804 0.1276 ( 3446 PWs) bands (ev): -36.2525 -36.2525 -5.3279 -5.3279 1.8704 1.9014 1.9014 1.9244 2.1457 2.1457 2.5251 2.5251 2.6014 2.6717 4.7567 4.7567 7.8639 7.8879 7.8919 7.8919 11.8103 11.8103 15.8466 15.8466 16.9331 16.9331 17.0089 17.0099 k = 0.3214 0.1856 0.1312 ( 3452 PWs) bands (ev): -36.2523 -36.2523 -5.3042 -5.3042 1.8713 1.9150 1.9150 1.9238 2.1478 2.1478 2.5270 2.5270 2.6074 2.6758 4.6454 4.6454 7.8421 7.8656 7.8700 7.8700 11.8759 11.8759 15.8218 15.8218 16.9254 16.9254 16.9995 17.0006 k = 0.3304 0.1907 0.1349 ( 3446 PWs) bands (ev): -36.2521 -36.2521 -5.2810 -5.2810 1.8721 1.9228 1.9302 1.9302 2.1496 2.1496 2.5291 2.5291 2.6135 2.6798 4.5360 4.5360 7.8211 7.8440 7.8487 7.8487 11.9397 11.9397 15.7973 15.7973 16.9158 16.9158 16.9884 16.9896 k = 0.3393 0.1959 0.1385 ( 3452 PWs) bands (ev): -36.2519 -36.2519 -5.2583 -5.2583 1.8728 1.9217 1.9468 1.9468 2.1511 2.1511 2.5316 2.5316 2.6197 2.6837 4.4284 4.4284 7.8008 7.8231 7.8283 7.8283 12.0018 12.0018 15.7729 15.7729 16.9047 16.9047 16.9757 16.9771 k = 0.3482 0.2010 0.1422 ( 3452 PWs) bands (ev): -36.2517 -36.2517 -5.2362 -5.2362 1.8736 1.9204 1.9651 1.9651 2.1524 2.1524 2.5342 2.5342 2.6260 2.6875 4.3230 4.3230 7.7814 7.8029 7.8086 7.8086 12.0620 12.0620 15.7490 15.7490 16.8924 16.8924 16.9619 16.9633 k = 0.3571 0.2062 0.1458 ( 3452 PWs) bands (ev): -36.2515 -36.2515 -5.2148 -5.2148 1.8743 1.9190 1.9850 1.9850 2.1535 2.1535 2.5371 2.5371 2.6324 2.6912 4.2198 4.2198 7.7629 7.7836 7.7898 7.7898 12.1200 12.1200 15.7255 15.7255 16.8791 16.8791 16.9472 16.9487 k = 0.3661 0.2114 0.1494 ( 3458 PWs) bands (ev): -36.2514 -36.2514 -5.1942 -5.1942 1.8750 1.9174 2.0064 2.0064 2.1543 2.1543 2.5401 2.5401 2.6388 2.6947 4.1190 4.1190 7.7454 7.7651 7.7718 7.7718 12.1758 12.1758 15.7026 15.7026 16.8652 16.8652 16.9320 16.9336 k = 0.3750 0.2165 0.1531 ( 3452 PWs) bands (ev): -36.2512 -36.2512 -5.1744 -5.1744 1.8757 1.9157 2.0294 2.0294 2.1551 2.1551 2.5432 2.5432 2.6451 2.6980 4.0207 4.0207 7.7288 7.7476 7.7549 7.7549 12.2292 12.2292 15.6804 15.6804 16.8510 16.8510 16.9165 16.9181 k = 0.3839 0.2217 0.1567 ( 3452 PWs) bands (ev): -36.2510 -36.2510 -5.1556 -5.1556 1.8764 1.9139 2.0539 2.0539 2.1559 2.1559 2.5464 2.5464 2.6513 2.7011 3.9253 3.9253 7.7133 7.7310 7.7389 7.7389 12.2800 12.2800 15.6591 15.6591 16.8366 16.8366 16.9010 16.9026 k = 0.3929 0.2268 0.1604 ( 3449 PWs) bands (ev): -36.2509 -36.2509 -5.1379 -5.1379 1.8771 1.9121 2.0796 2.0796 2.1568 2.1568 2.5497 2.5497 2.6574 2.7039 3.8327 3.8327 7.6988 7.7154 7.7239 7.7239 12.3279 12.3279 15.6388 15.6388 16.8223 16.8223 16.8857 16.8873 k = 0.4018 0.2320 0.1640 ( 3449 PWs) bands (ev): -36.2507 -36.2507 -5.1212 -5.1212 1.8779 1.9102 2.1057 2.1057 2.1586 2.1586 2.5529 2.5529 2.6634 2.7064 3.7434 3.7434 7.6853 7.7008 7.7100 7.7100 12.3730 12.3730 15.6194 15.6194 16.8084 16.8084 16.8709 16.8724 k = 0.4107 0.2371 0.1677 ( 3456 PWs) bands (ev): -36.2506 -36.2506 -5.1058 -5.1058 1.8786 1.9082 2.1299 2.1299 2.1636 2.1636 2.5561 2.5561 2.6692 2.7086 3.6576 3.6576 7.6731 7.6873 7.6972 7.6972 12.4148 12.4148 15.6013 15.6013 16.7951 16.7951 16.8567 16.8581 k = 0.4196 0.2423 0.1713 ( 3462 PWs) bands (ev): -36.2505 -36.2505 -5.0915 -5.0915 1.8795 1.9062 2.1442 2.1442 2.1793 2.1793 2.5592 2.5592 2.6747 2.7105 3.5756 3.5756 7.6619 7.6750 7.6855 7.6855 12.4534 12.4534 15.5845 15.5845 16.7825 16.7825 16.8433 16.8447 k = 0.4286 0.2474 0.1750 ( 3468 PWs) bands (ev): -36.2504 -36.2504 -5.0786 -5.0786 1.8803 1.9043 2.1486 2.1486 2.2057 2.2057 2.5622 2.5622 2.6800 2.7120 3.4979 3.4979 7.6520 7.6637 7.6749 7.6749 12.4885 12.4885 15.5691 15.5691 16.7708 16.7708 16.8310 16.8323 k = 0.4375 0.2526 0.1786 ( 3456 PWs) bands (ev): -36.2503 -36.2503 -5.0671 -5.0671 1.8813 1.9023 2.1500 2.1500 2.2353 2.2353 2.5651 2.5651 2.6849 2.7131 3.4250 3.4250 7.6433 7.6536 7.6655 7.6655 12.5199 12.5199 15.5551 15.5551 16.7602 16.7602 16.8198 16.8210 k = 0.4464 0.2577 0.1823 ( 3462 PWs) bands (ev): -36.2502 -36.2502 -5.0570 -5.0570 1.8823 1.9004 2.1505 2.1505 2.2654 2.2654 2.5679 2.5679 2.6896 2.7139 3.3577 3.3577 7.6358 7.6447 7.6574 7.6574 12.5474 12.5474 15.5429 15.5429 16.7507 16.7507 16.8099 16.8109 k = 0.4554 0.2629 0.1859 ( 3453 PWs) bands (ev): -36.2501 -36.2501 -5.0483 -5.0483 1.8834 1.8985 2.1507 2.1507 2.2946 2.2946 2.5706 2.5706 2.6939 2.7142 3.2967 3.2967 7.6295 7.6370 7.6504 7.6504 12.5710 12.5710 15.5323 15.5323 16.7426 16.7426 16.8013 16.8022 k = 0.4643 0.2681 0.1895 ( 3453 PWs) bands (ev): -36.2501 -36.2501 -5.0412 -5.0412 1.8845 1.8967 2.1507 2.1507 2.3217 2.3217 2.5732 2.5732 2.6978 2.7141 3.2434 3.2434 7.6245 7.6305 7.6447 7.6447 12.5905 12.5905 15.5235 15.5235 16.7357 16.7357 16.7942 16.7949 k = 0.4732 0.2732 0.1932 ( 3441 PWs) bands (ev): -36.2500 -36.2500 -5.0356 -5.0356 1.8857 1.8949 2.1507 2.1507 2.3452 2.3452 2.5755 2.5755 2.7013 2.7136 3.1991 3.1991 7.6208 7.6253 7.6403 7.6403 12.6058 12.6058 15.5166 15.5166 16.7304 16.7304 16.7886 16.7892 k = 0.4821 0.2784 0.1968 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0316 -5.0316 1.8871 1.8932 2.1507 2.1507 2.3635 2.3635 2.5775 2.5775 2.7044 2.7126 3.1656 3.1656 7.6183 7.6214 7.6371 7.6371 12.6168 12.6168 15.5116 15.5116 16.7265 16.7265 16.7846 16.7850 k = 0.4911 0.2835 0.2005 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0292 -5.0292 1.8885 1.8915 2.1506 2.1506 2.3752 2.3752 2.5788 2.5788 2.7071 2.7112 3.1446 3.1446 7.6172 7.6187 7.6352 7.6352 12.6234 12.6234 15.5086 15.5086 16.7242 16.7242 16.7822 16.7824 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0284 -5.0284 1.8899 1.8899 2.1506 2.1506 2.3793 2.3793 2.5793 2.5793 2.7094 2.7094 3.1375 3.1375 7.6173 7.6173 7.6345 7.6345 12.6256 12.6256 15.5076 15.5076 16.7234 16.7234 16.7815 16.7815 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0284 -5.0284 1.8899 1.8899 2.1506 2.1506 2.3793 2.3793 2.5793 2.5793 2.7094 2.7094 3.1375 3.1375 7.6173 7.6173 7.6345 7.6345 12.6256 12.6256 15.5076 15.5076 16.7234 16.7234 16.7815 16.7815 k = 0.5031 0.2797 0.2092 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0282 -5.0280 1.8901 1.8901 2.1504 2.1510 2.3681 2.3908 2.5669 2.5918 2.7101 2.7101 3.1363 3.1387 7.6144 7.6146 7.6316 7.6325 12.6286 12.6293 15.4965 15.5025 16.7245 16.7324 16.7866 16.7871 k = 0.5062 0.2706 0.2143 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0273 -5.0269 1.8904 1.8904 2.1503 2.1514 2.3574 2.4026 2.5549 2.6040 2.7119 2.7126 3.1351 3.1400 7.6044 7.6059 7.6251 7.6260 12.6382 12.6396 15.4700 15.4816 16.7355 16.7483 16.8022 16.8054 k = 0.5094 0.2616 0.2194 ( 3445 PWs) bands (ev): -36.2499 -36.2499 -5.0259 -5.0252 1.8909 1.8911 2.1504 2.1519 2.3473 2.4145 2.5434 2.6154 2.7147 2.7171 3.1340 3.1413 7.5859 7.5898 7.6164 7.6168 12.6542 12.6563 15.4303 15.4465 16.7540 16.7673 16.8292 16.8385 k = 0.5125 0.2526 0.2245 ( 3446 PWs) bands (ev): -36.2499 -36.2499 -5.0237 -5.0229 1.8917 1.8920 2.1507 2.1524 2.3377 2.4263 2.5328 2.6253 2.7186 2.7243 3.1329 3.1427 7.5592 7.5656 7.6048 7.6066 12.6765 12.6792 15.3797 15.3994 16.7772 16.7887 16.8676 16.8844 k = 0.5156 0.2436 0.2296 ( 3450 PWs) bands (ev): -36.2499 -36.2499 -5.0210 -5.0199 1.8925 1.8932 2.1512 2.1530 2.3289 2.4379 2.5231 2.6335 2.7235 2.7345 3.1318 3.1442 7.5250 7.5336 7.5912 7.5941 12.7047 12.7080 15.3207 15.3429 16.8042 16.8135 16.9159 16.9396 k = 0.5188 0.2345 0.2347 ( 3456 PWs) bands (ev): -36.2499 -36.2499 -5.0177 -5.0164 1.8935 1.8947 2.1520 2.1535 2.3207 2.4488 2.5145 2.6398 2.7295 2.7477 3.1308 3.1458 7.4838 7.4946 7.5752 7.5792 12.7385 12.7423 15.2555 15.2794 16.8350 16.8424 16.9716 17.0009 k = 0.5219 0.2255 0.2398 ( 3454 PWs) bands (ev): -36.2499 -36.2499 -5.0137 -5.0122 1.8946 1.8964 2.1532 2.1541 2.3134 2.4588 2.5075 2.6444 2.7365 2.7637 3.1299 3.1477 7.4362 7.4489 7.5568 7.5617 12.7773 12.7817 15.1860 15.2109 16.8697 16.8757 17.0322 17.0660 k = 0.5250 0.2165 0.2449 ( 3462 PWs) bands (ev): -36.2498 -36.2498 -5.0092 -5.0075 1.8957 1.8984 2.1546 2.1547 2.3068 2.4667 2.5028 2.6476 2.7448 2.7820 3.1290 3.1497 7.3826 7.3972 7.5361 7.5419 12.8206 12.8255 15.1136 15.1390 16.9084 16.9134 17.0957 17.1332 k = 0.5281 0.2075 0.2501 ( 3458 PWs) bands (ev): -36.2498 -36.2498 -5.0041 -5.0022 1.8969 1.9007 2.1552 2.1567 2.3010 2.4712 2.5018 2.6499 2.7541 2.8022 3.1283 3.1521 7.3236 7.3398 7.5132 7.5198 12.8679 12.8732 15.0398 15.0653 16.9512 16.9553 17.1607 17.2011 k = 0.5312 0.1985 0.2552 ( 3458 PWs) bands (ev): -36.2497 -36.2497 -4.9985 -4.9964 1.8980 1.9032 2.1557 2.1591 2.2960 2.4715 2.5051 2.6515 2.7647 2.8239 3.1279 3.1548 7.2595 7.2774 7.4880 7.4954 12.9185 12.9242 14.9655 14.9908 16.9980 17.0014 17.2257 17.2685 k = 0.5344 0.1894 0.2603 ( 3460 PWs) bands (ev): -36.2497 -36.2497 -4.9924 -4.9901 1.8991 1.9059 2.1563 2.1620 2.2918 2.4695 2.5108 2.6528 2.7764 2.8468 3.1277 3.1580 7.1909 7.2104 7.4608 7.4689 12.9716 12.9776 14.8918 14.9167 17.0486 17.0515 17.2898 17.3346 k = 0.5375 0.1804 0.2654 ( 3458 PWs) bands (ev): -36.2496 -36.2496 -4.9857 -4.9833 1.9001 1.9088 2.1569 2.1655 2.2884 2.4668 2.5172 2.6537 2.7892 2.8705 3.1279 3.1617 7.1183 7.1393 7.4316 7.4405 13.0263 13.0327 14.8196 14.8439 17.1027 17.1052 17.3522 17.3986 k = 0.5406 0.1714 0.2705 ( 3460 PWs) bands (ev): -36.2496 -36.2496 -4.9786 -4.9760 1.9010 1.9119 2.1576 2.1695 2.2858 2.4644 2.5234 2.6545 2.8029 2.8949 3.1286 3.1661 7.0421 7.0646 7.4005 7.4102 13.0818 13.0884 14.7499 14.7734 17.1601 17.1624 17.4122 17.4600 k = 0.5437 0.1624 0.2756 ( 3458 PWs) bands (ev): -36.2495 -36.2495 -4.9711 -4.9683 1.9017 1.9152 2.1584 2.1740 2.2839 2.4624 2.5291 2.6553 2.8173 2.9196 3.1301 3.1713 6.9630 6.9868 7.3678 7.3782 13.1369 13.1436 14.6836 14.7063 17.2205 17.2227 17.4693 17.5181 k = 0.5469 0.1534 0.2807 ( 3462 PWs) bands (ev): -36.2494 -36.2494 -4.9632 -4.9602 1.9023 1.9185 2.1594 2.1792 2.2827 2.4610 2.5342 2.6560 2.8323 2.9442 3.1327 3.1775 6.8812 6.9063 7.3336 7.3446 13.1902 13.1970 14.6220 14.6437 17.2837 17.2859 17.5232 17.5727 k = 0.5500 0.1443 0.2858 ( 3456 PWs) bands (ev): -36.2494 -36.2494 -4.9549 -4.9518 1.9027 1.9220 2.1606 2.1849 2.2821 2.4603 2.5388 2.6569 2.8475 2.9681 3.1368 3.1848 6.7973 6.8237 7.2980 7.3096 13.2402 13.2470 14.5665 14.5870 17.3491 17.3516 17.5734 17.6233 k = 0.5531 0.1353 0.2909 ( 3455 PWs) bands (ev): -36.2493 -36.2493 -4.9464 -4.9430 1.9029 1.9255 2.1620 2.1913 2.2821 2.4602 2.5429 2.6578 2.8627 2.9907 3.1431 3.1934 6.7118 6.7394 7.2611 7.2733 13.2851 13.2918 14.5185 14.5379 17.4163 17.4195 17.6198 17.6698 k = 0.5563 0.1263 0.2960 ( 3455 PWs) bands (ev): -36.2492 -36.2492 -4.9375 -4.9340 1.9030 1.9289 2.1638 2.1982 2.2827 2.4608 2.5465 2.6588 2.8777 3.0111 3.1524 3.2034 6.6251 6.6537 7.2231 7.2359 13.3229 13.3293 14.4800 14.4979 17.4849 17.4891 17.6625 17.7120 k = 0.5594 0.1173 0.3011 ( 3457 PWs) bands (ev): -36.2492 -36.2492 -4.9283 -4.9247 1.9028 1.9324 2.1658 2.2057 2.2837 2.4618 2.5498 2.6600 2.8921 3.0284 3.1654 3.2151 6.5376 6.5673 7.1842 7.1975 13.3515 13.3574 14.4527 14.4691 17.5541 17.5601 17.7018 17.7498 k = 0.5625 0.1083 0.3062 ( 3459 PWs) bands (ev): -36.2491 -36.2491 -4.9190 -4.9152 1.9024 1.9357 2.1683 2.2137 2.2852 2.4634 2.5529 2.6614 2.9057 3.0422 3.1827 3.2284 6.4497 6.4804 7.1446 7.1583 13.3690 13.3743 14.4381 14.4528 17.6225 17.6321 17.7385 17.7833 k = 0.5656 0.0992 0.3113 ( 3457 PWs) bands (ev): -36.2490 -36.2490 -4.9095 -4.9056 1.9018 1.9389 2.1711 2.2222 2.2869 2.4654 2.5559 2.6629 2.9185 3.0527 3.2039 3.2435 6.3620 6.3936 7.1042 7.1185 13.3744 13.3789 14.4370 14.4500 17.6872 17.7047 17.7753 17.8126 k = 0.5687 0.0902 0.3164 ( 3455 PWs) bands (ev): -36.2489 -36.2489 -4.9000 -4.8959 1.9010 1.9419 2.1744 2.2312 2.2890 2.4676 2.5589 2.6647 2.9302 3.0604 3.2283 3.2604 6.2747 6.3072 7.0634 7.0781 13.3672 13.3710 14.4494 14.4607 17.7413 17.7770 17.8188 17.8381 k = 0.5719 0.0812 0.3215 ( 3457 PWs) bands (ev): -36.2489 -36.2489 -4.8903 -4.8861 1.9000 1.9447 2.1781 2.2407 2.2913 2.4701 2.5619 2.6667 2.9409 3.0663 3.2549 3.2789 6.1885 6.2218 7.0223 7.0374 13.3483 13.3515 14.4738 14.4836 17.7785 17.8446 17.8642 17.8752 k = 0.5750 0.0722 0.3266 ( 3453 PWs) bands (ev): -36.2488 -36.2488 -4.8807 -4.8764 1.8988 1.9472 2.1823 2.2506 2.2938 2.4725 2.5651 2.6690 2.9506 3.0710 3.2831 3.2989 6.1035 6.1376 6.9809 6.9964 13.3192 13.3219 14.5085 14.5169 17.8031 17.8735 17.9249 17.9400 k = 0.5781 0.0631 0.3317 ( 3455 PWs) bands (ev): -36.2487 -36.2487 -4.8710 -4.8666 1.8974 1.9494 2.1870 2.2608 2.2964 2.4749 2.5685 2.6714 2.9593 3.0750 3.3123 3.3202 6.0205 6.0552 6.9395 6.9554 13.2817 13.2842 14.5511 14.5584 17.8208 17.8887 17.9950 18.0075 k = 0.5813 0.0541 0.3368 ( 3453 PWs) bands (ev): -36.2486 -36.2486 -4.8615 -4.8570 1.8959 1.9512 2.1920 2.2714 2.2991 2.4771 2.5723 2.6741 2.9673 3.0786 3.3419 3.3426 5.9397 5.9751 6.8982 6.9144 13.2377 13.2401 14.5996 14.6059 17.8343 17.9005 18.0642 18.0750 k = 0.5844 0.0451 0.3419 ( 3446 PWs) bands (ev): -36.2485 -36.2485 -4.8521 -4.8476 1.8941 1.9527 2.1975 2.2822 2.3018 2.4790 2.5764 2.6770 2.9745 3.0821 3.3657 3.3715 5.8616 5.8976 6.8571 6.8736 13.1887 13.1913 14.6518 14.6574 17.8449 17.9100 18.1317 18.1413 k = 0.5875 0.0361 0.3470 ( 3446 PWs) bands (ev): -36.2485 -36.2485 -4.8430 -4.8383 1.8923 1.9539 2.2032 2.2932 2.3045 2.4805 2.5807 2.6800 2.9812 3.0856 3.3894 3.4009 5.7867 5.8233 6.8164 6.8331 13.1360 13.1389 14.7061 14.7112 17.8535 17.9177 18.1969 18.2058 k = 0.5906 0.0271 0.3521 ( 3448 PWs) bands (ev): -36.2484 -36.2484 -4.8340 -4.8293 1.8902 1.9546 2.2092 2.3043 2.3072 2.4817 2.5853 2.6832 2.9874 3.0893 3.4133 3.4297 5.7156 5.7527 6.7761 6.7930 13.0808 13.0840 14.7611 14.7659 17.8608 17.9244 18.2595 18.2678 k = 0.5938 0.0180 0.3572 ( 3450 PWs) bands (ev): -36.2483 -36.2483 -4.8254 -4.8207 1.8880 1.9549 2.2152 2.3100 2.3156 2.4823 2.5900 2.6865 2.9932 3.0931 3.4373 3.4577 5.6487 5.6863 6.7365 6.7536 13.0237 13.0275 14.8157 14.8202 17.8674 17.9304 18.3191 18.3269 k = 0.5969 0.0090 0.3623 ( 3449 PWs) bands (ev): -36.2483 -36.2483 -4.8172 -4.8124 1.8857 1.9549 2.2213 2.3127 2.3269 2.4826 2.5947 2.6898 2.9986 3.0971 3.4610 3.4847 5.5864 5.6245 6.6976 6.7149 12.9655 12.9698 14.8688 14.8732 17.8741 17.9365 18.3754 18.3829 k = 0.6000-0.0000 0.3674 ( 3455 PWs) bands (ev): -36.2482 -36.2482 -4.8093 -4.8045 1.8833 1.9545 2.2273 2.3154 2.3381 2.4825 2.5992 2.6932 3.0037 3.1012 3.4843 3.5106 5.5294 5.5679 6.6596 6.6770 12.9067 12.9116 14.9197 14.9241 17.8812 17.9432 18.4281 18.4353 k = 0.6031-0.0090 0.3725 ( 3456 PWs) bands (ev): -36.2482 -36.2482 -4.8020 -4.7971 1.8807 1.9536 2.2329 2.3183 2.3491 2.4820 2.6035 2.6965 3.0084 3.1052 3.5071 3.5351 5.4780 5.5170 6.6226 6.6400 12.8475 12.8531 14.9677 14.9720 17.8895 17.9509 18.4771 18.4841 k = 0.6062-0.0180 0.3776 ( 3452 PWs) bands (ev): -36.2481 -36.2481 -4.7951 -4.7902 1.8781 1.9524 2.2381 2.3213 2.3600 2.4812 2.6073 2.6997 3.0125 3.1091 3.5293 3.5583 5.4328 5.4723 6.5868 6.6042 12.7884 12.7946 15.0121 15.0165 17.8992 17.9602 18.5222 18.5289 k = 0.6094-0.0271 0.3827 ( 3454 PWs) bands (ev): -36.2481 -36.2481 -4.7889 -4.7840 1.8753 1.9508 2.2427 2.3245 2.3705 2.4801 2.6106 2.7028 3.0158 3.1124 3.5510 3.5803 5.3940 5.4341 6.5521 6.5695 12.7296 12.7365 15.0526 15.0571 17.9108 17.9713 18.5632 18.5697 k = 0.6125-0.0361 0.3878 ( 3456 PWs) bands (ev): -36.2480 -36.2480 -4.7832 -4.7783 1.8724 1.9489 2.2465 2.3281 2.3806 2.4788 2.6132 2.7056 3.0181 3.1150 3.5724 3.6012 5.3621 5.4028 6.5188 6.5361 12.6713 12.6788 15.0889 15.0934 17.9246 17.9845 18.6002 18.6065 k = 0.6156-0.0451 0.3929 ( 3452 PWs) bands (ev): -36.2480 -36.2480 -4.7783 -4.7734 1.8694 1.9465 2.2495 2.3319 2.3901 2.4774 2.6151 2.7083 3.0190 3.1165 3.5937 3.6212 5.3371 5.3786 6.4870 6.5042 12.6137 12.6219 15.1206 15.1253 17.9406 18.0000 18.6330 18.6391 k = 0.6188-0.0541 0.3980 ( 3452 PWs) bands (ev): -36.2480 -36.2480 -4.7740 -4.7692 1.8662 1.9438 2.2515 2.3360 2.3989 2.4759 2.6163 2.7107 3.0183 3.1163 3.6153 3.6410 5.3194 5.3615 6.4567 6.4737 12.5569 12.5658 15.1477 15.1525 17.9590 18.0178 18.6617 18.6677 k = 0.6219-0.0631 0.4031 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7706 -4.7658 1.8630 1.9406 2.2525 2.3404 2.4069 2.4744 2.6167 2.7129 3.0156 3.1142 3.6376 3.6609 5.3087 5.3517 6.4280 6.4449 12.5010 12.5106 15.1702 15.1750 17.9796 18.0378 18.6864 18.6922 k = 0.6250-0.0722 0.4082 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.6250-0.0722 0.4082 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.6196-0.0690 0.4171 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7678 -4.7631 1.8601 1.9376 2.2522 2.3447 2.4136 2.4731 2.6162 2.7147 3.0107 3.1099 3.6622 3.6826 5.3038 5.3478 6.3990 6.4162 12.4507 12.4610 15.1883 15.1932 17.9789 18.0356 18.7269 18.7354 k = 0.6141-0.0659 0.4260 ( 3445 PWs) bands (ev): -36.2479 -36.2479 -4.7675 -4.7627 1.8613 1.9391 2.2508 2.3439 2.4132 2.4734 2.6160 2.7144 3.0109 3.1106 3.6653 3.6858 5.3001 5.3439 6.3928 6.4116 12.4640 12.4745 15.1889 15.1937 17.9155 17.9702 18.7809 18.7934 k = 0.6087-0.0628 0.4349 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7670 -4.7622 1.8634 1.9416 2.2485 2.3428 2.4124 2.4738 2.6156 2.7140 3.0112 3.1117 3.6704 3.6910 5.2939 5.3376 6.3828 6.4040 12.4858 12.4968 15.1898 15.1947 17.8257 17.8786 18.8561 18.8715 k = 0.6033-0.0596 0.4437 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7663 -4.7615 1.8662 1.9450 2.2453 2.3413 2.4113 2.4743 2.6151 2.7135 3.0117 3.1132 3.6775 3.6983 5.2851 5.3286 6.3694 6.3934 12.5160 12.5275 15.1913 15.1960 17.7200 17.7717 18.9415 18.9588 k = 0.5978-0.0565 0.4526 ( 3451 PWs) bands (ev): -36.2479 -36.2479 -4.7654 -4.7605 1.8698 1.9493 2.2414 2.3394 2.4095 2.4749 2.6144 2.7130 3.0123 3.1151 3.6865 3.7074 5.2738 5.3170 6.3532 6.3802 12.5541 12.5662 15.1932 15.1978 17.6050 17.6559 19.0302 19.0486 k = 0.5924-0.0533 0.4615 ( 3445 PWs) bands (ev): -36.2479 -36.2479 -4.7643 -4.7594 1.8741 1.9546 2.2368 2.3375 2.4072 2.4755 2.6135 2.7127 3.0132 3.1175 3.6972 3.7183 5.2599 5.3028 6.3347 6.3646 12.5997 12.6123 15.1957 15.2001 17.4843 17.5349 19.1183 19.1372 k = 0.5870-0.0502 0.4704 ( 3443 PWs) bands (ev): -36.2479 -36.2479 -4.7631 -4.7581 1.8789 1.9609 2.2317 2.3354 2.4041 2.4760 2.6125 2.7125 3.0143 3.1202 3.7096 3.7308 5.2435 5.2859 6.3144 6.3472 12.6522 12.6652 15.1989 15.2030 17.3603 17.4109 19.2030 19.2223 k = 0.5815-0.0471 0.4792 ( 3436 PWs) bands (ev): -36.2479 -36.2479 -4.7617 -4.7567 1.8844 1.9679 2.2260 2.3333 2.4003 2.4765 2.6113 2.7126 3.0156 3.1234 3.7234 3.7447 5.2245 5.2664 6.2929 6.3284 12.7108 12.7242 15.2028 15.2067 17.2346 17.2852 19.2826 19.3023 k = 0.5761-0.0439 0.4881 ( 3444 PWs) bands (ev): -36.2478 -36.2478 -4.7602 -4.7551 1.8903 1.9759 2.2200 2.3313 2.3957 2.4767 2.6100 2.7130 3.0172 3.1269 3.7385 3.7599 5.2031 5.2443 6.2708 6.3087 12.7747 12.7883 15.2077 15.2112 17.1082 17.1591 19.3560 19.3761 k = 0.5707-0.0408 0.4970 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7585 -4.7534 1.8966 1.9846 2.2136 2.3294 2.3904 2.4766 2.6087 2.7137 3.0192 3.1308 3.7546 3.7760 5.1793 5.2199 6.2486 6.2887 12.8431 12.8567 15.2137 15.2168 16.9821 17.0333 19.4226 19.4431 k = 0.5652-0.0377 0.5059 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7568 -4.7517 1.9032 1.9941 2.2070 2.3276 2.3845 2.4762 2.6074 2.7147 3.0214 3.1351 3.7716 3.7930 5.1535 5.1933 6.2269 6.2688 12.9149 12.9284 15.2210 15.2236 16.8569 16.9084 19.4819 19.5030 k = 0.5598-0.0345 0.5147 ( 3441 PWs) bands (ev): -36.2478 -36.2478 -4.7551 -4.7499 1.9099 2.0043 2.2002 2.3260 2.3782 2.4752 2.6061 2.7160 3.0240 3.1396 3.7891 3.8103 5.1258 5.1649 6.2060 6.2494 12.9891 13.0022 15.2300 15.2320 16.7334 16.7853 19.5341 19.5557 k = 0.5543-0.0314 0.5236 ( 3445 PWs) bands (ev): -36.2478 -36.2478 -4.7533 -4.7480 1.9166 2.0151 2.1934 2.3243 2.3719 2.4738 2.6050 2.7176 3.0268 3.1444 3.8070 3.8279 5.0967 5.1351 6.1864 6.2310 13.0644 13.0769 15.2410 15.2423 16.6121 16.6645 19.5794 19.6014 k = 0.5489-0.0282 0.5325 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7515 -4.7462 1.9232 2.0265 2.1867 2.3224 2.3658 2.4718 2.6041 2.7192 3.0300 3.1494 3.8248 3.8453 5.0667 5.1045 6.1683 6.2138 13.1395 13.1513 15.2543 15.2548 16.4938 16.5467 19.6181 19.6407 k = 0.5435-0.0251 0.5414 ( 3437 PWs) bands (ev): -36.2478 -36.2478 -4.7498 -4.7444 1.9295 2.0383 2.1800 2.3198 2.3605 2.4693 2.6034 2.7209 3.0333 3.1545 3.8422 3.8621 5.0365 5.0738 6.1520 6.1981 13.2130 13.2238 15.2699 15.2705 16.3790 16.4326 19.6508 19.6738 k = 0.5380-0.0220 0.5502 ( 3439 PWs) bands (ev): -36.2477 -36.2477 -4.7481 -4.7427 1.9354 2.0503 2.1735 2.3162 2.3565 2.4664 2.6029 2.7226 3.0368 3.1596 3.8588 3.8779 5.0066 5.0437 6.1375 6.1840 13.2834 13.2930 15.2884 15.2897 16.2686 16.3228 19.6781 19.7015 k = 0.5326-0.0188 0.5591 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7465 -4.7410 1.9408 2.0625 2.1672 2.3113 2.3542 2.4632 2.6027 2.7243 3.0403 3.1647 3.8744 3.8923 4.9780 5.0151 6.1250 6.1718 13.3489 13.3572 15.3106 15.3125 16.1633 16.2184 19.7004 19.7242 k = 0.5272-0.0157 0.5680 ( 3434 PWs) bands (ev): -36.2477 -36.2477 -4.7450 -4.7395 1.9456 2.0745 2.1613 2.3055 2.3535 2.4598 2.6026 2.7257 3.0439 3.1696 3.8883 3.9048 4.9516 4.9888 6.1145 6.1615 13.4080 13.4150 15.3368 15.3391 16.0640 16.1203 19.7184 19.7425 k = 0.5217-0.0126 0.5769 ( 3428 PWs) bands (ev): -36.2477 -36.2477 -4.7438 -4.7382 1.9495 2.0859 2.1559 2.2993 2.3540 2.4565 2.6026 2.7270 3.0472 3.1740 3.9003 3.9151 4.9282 4.9658 6.1060 6.1530 13.4590 13.4646 15.3671 15.3691 15.9721 16.0302 19.7324 19.7567 k = 0.5163-0.0094 0.5857 ( 3428 PWs) bands (ev): -36.2477 -36.2477 -4.7427 -4.7371 1.9527 2.0962 2.1513 2.2932 2.3551 2.4535 2.6028 2.7281 3.0502 3.1780 3.9101 3.9228 4.9089 4.9468 6.0994 6.1465 13.5004 13.5047 15.4008 15.4016 15.8893 15.9501 19.7429 19.7673 k = 0.5109-0.0063 0.5946 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7419 -4.7363 1.9550 2.1045 2.1477 2.2881 2.3564 2.4511 2.6029 2.7288 3.0526 3.1811 3.9173 3.9278 4.8944 4.9326 6.0948 6.1419 13.5309 13.5341 15.4333 15.4356 15.8191 15.8837 19.7500 19.7745 k = 0.5054-0.0031 0.6035 ( 3444 PWs) bands (ev): -36.2477 -36.2477 -4.7414 -4.7358 1.9564 2.1098 2.1457 2.2845 2.3574 2.4494 2.6030 2.7293 3.0543 3.1832 3.9219 3.9303 4.8854 4.9238 6.0921 6.1392 13.5494 13.5520 15.4587 15.4652 15.7681 15.8377 19.7542 19.7788 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -36.2477 -36.2477 -4.7412 -4.7356 1.9568 2.1116 2.1452 2.2832 2.3578 2.4489 2.6030 2.7295 3.0549 3.1840 3.9234 3.9308 4.8823 4.9208 6.0912 6.1383 13.5557 13.5580 15.4689 15.4778 15.7485 15.8207 19.7555 19.7801 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -36.2477 -36.2477 -4.7412 -4.7356 1.9568 2.1116 2.1452 2.2832 2.3578 2.4489 2.6030 2.7295 3.0549 3.1840 3.9234 3.9308 4.8823 4.9208 6.0912 6.1383 13.5557 13.5580 15.4689 15.4778 15.7485 15.8207 19.7555 19.7801 k = 0.5000 0.0063 0.6035 ( 3442 PWs) bands (ev): -36.2477 -36.2477 -4.7415 -4.7359 1.9568 2.1106 2.1451 2.2838 2.3568 2.4499 2.6030 2.7291 3.0545 3.1834 3.9196 3.9292 4.8863 4.9247 6.0935 6.1406 13.5566 13.5589 15.4494 15.4536 15.7729 15.8405 19.7534 19.7779 k = 0.5000 0.0126 0.5946 ( 3434 PWs) bands (ev): -36.2477 -36.2477 -4.7426 -4.7370 1.9569 2.1079 2.1449 2.2854 2.3540 2.4526 2.6028 2.7279 3.0533 3.1818 3.9094 3.9233 4.8984 4.9362 6.1004 6.1477 13.5592 13.5618 15.3969 15.4002 15.8304 15.8906 19.7469 19.7714 k = 0.5000 0.0188 0.5857 ( 3432 PWs) bands (ev): -36.2477 -36.2477 -4.7444 -4.7388 1.9569 2.1035 2.1448 2.2874 2.3500 2.4566 2.6024 2.7260 3.0514 3.1791 3.8939 3.9125 4.9180 4.9551 6.1118 6.1593 13.5637 13.5666 15.3268 15.3354 15.9018 15.9567 19.7359 19.7604 k = 0.5000 0.0251 0.5769 ( 3440 PWs) bands (ev): -36.2477 -36.2477 -4.7468 -4.7412 1.9569 2.0975 2.1450 2.2890 2.3461 2.4613 2.6021 2.7233 3.0487 3.1754 3.8739 3.8971 4.9448 4.9810 6.1277 6.1754 13.5701 13.5733 15.2513 15.2632 15.9789 16.0306 19.7204 19.7448 k = 0.5000 0.0314 0.5680 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7499 -4.7444 1.9568 2.0901 2.1454 2.2893 2.3433 2.4661 2.6018 2.7198 3.0455 3.1709 3.8502 3.8775 4.9780 5.0134 6.1477 6.1958 13.5783 13.5819 15.1735 15.1875 16.0587 16.1084 19.7001 19.7244 k = 0.5000 0.0377 0.5591 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7537 -4.7482 1.9568 2.0818 2.1461 2.2872 2.3427 2.4708 2.6016 2.7155 3.0418 3.1657 3.8235 3.8542 5.0170 5.0518 6.1718 6.2202 13.5884 13.5924 15.0947 15.1100 16.1396 16.1881 19.6748 19.6990 k = 0.5000 0.0439 0.5502 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7581 -4.7526 1.9567 2.0728 2.1470 2.2826 2.3443 2.4749 2.6016 2.7104 3.0377 3.1599 3.7943 3.8278 5.0613 5.0956 6.1997 6.2485 13.6005 13.6049 15.0156 15.0317 16.2208 16.2686 19.6442 19.6684 k = 0.5000 0.0502 0.5414 ( 3436 PWs) bands (ev): -36.2478 -36.2478 -4.7632 -4.7577 1.9566 2.0632 2.1482 2.2760 2.3475 2.4783 2.6020 2.7046 3.0332 3.1537 3.7632 3.7987 5.1103 5.1444 6.2312 6.2803 13.6145 13.6194 14.9366 14.9531 16.3017 16.3493 19.6079 19.6321 k = 0.5000 0.0565 0.5325 ( 3442 PWs) bands (ev): -36.2479 -36.2479 -4.7688 -4.7634 1.9564 2.0534 2.1496 2.2682 2.3516 2.4808 2.6028 2.6981 3.0285 3.1472 3.7306 3.7676 5.1635 5.1978 6.2659 6.3153 13.6305 13.6359 14.8577 14.8745 16.3819 16.4295 19.5658 19.5901 k = 0.5000 0.0628 0.5236 ( 3446 PWs) bands (ev): -36.2479 -36.2479 -4.7750 -4.7696 1.9561 2.0434 2.1512 2.2598 2.3558 2.4825 2.6041 2.6908 3.0236 3.1406 3.6969 3.7347 5.2205 5.2553 6.3036 6.3533 13.6485 13.6545 14.7792 14.7961 16.4611 16.5088 19.5175 19.5420 k = 0.5000 0.0690 0.5147 ( 3444 PWs) bands (ev): -36.2480 -36.2480 -4.7817 -4.7764 1.9557 2.0335 2.1529 2.2511 2.3596 2.4834 2.6058 2.6830 3.0187 3.1341 3.6626 3.7004 5.2811 5.3165 6.3440 6.3938 13.6686 13.6752 14.7012 14.7179 16.5388 16.5868 19.4628 19.4877 k = 0.5000 0.0753 0.5059 ( 3444 PWs) bands (ev): -36.2481 -36.2481 -4.7889 -4.7836 1.9551 2.0237 2.1546 2.2425 2.3626 2.4837 2.6079 2.6745 3.0136 3.1277 3.6279 3.6651 5.3450 5.3811 6.3868 6.4367 13.6908 13.6980 14.6236 14.6402 16.6146 16.6630 19.4016 19.4271 k = 0.5000 0.0816 0.4970 ( 3448 PWs) bands (ev): -36.2481 -36.2481 -4.7966 -4.7914 1.9544 2.0142 2.1564 2.2342 2.3645 2.4836 2.6104 2.6655 3.0086 3.1215 3.5930 3.6291 5.4118 5.4489 6.4317 6.4816 13.7152 13.7230 14.5466 14.5630 16.6881 16.7370 19.3338 19.3603 k = 0.5000 0.0879 0.4881 ( 3452 PWs) bands (ev): -36.2482 -36.2482 -4.8047 -4.7995 1.9536 2.0049 2.1582 2.2263 2.3651 2.4833 2.6131 2.6562 3.0035 3.1157 3.5583 3.5926 5.4815 5.5194 6.4784 6.5282 13.7417 13.7501 14.4702 14.4863 16.7590 16.8084 19.2597 19.2874 k = 0.5000 0.0941 0.4792 ( 3450 PWs) bands (ev): -36.2482 -36.2482 -4.8131 -4.8080 1.9525 1.9960 2.1598 2.2191 2.3643 2.4830 2.6160 2.6466 2.9983 3.1102 3.5239 3.5558 5.5537 5.5924 6.5267 6.5762 13.7703 13.7794 14.3943 14.4102 16.8267 16.8768 19.1796 19.2088 k = 0.5000 0.1004 0.4704 ( 3446 PWs) bands (ev): -36.2483 -36.2483 -4.8219 -4.8169 1.9512 1.9875 2.1613 2.2125 2.3619 2.4828 2.6188 2.6369 2.9929 3.1051 3.4900 3.5190 5.6283 5.6678 6.5762 6.6254 13.8010 13.8108 14.3193 14.3349 16.8909 16.9415 19.0938 19.1248 k = 0.5000 0.1067 0.4615 ( 3446 PWs) bands (ev): -36.2484 -36.2484 -4.8310 -4.8261 1.9497 1.9795 2.1623 2.2069 2.3582 2.4828 2.6210 2.6279 2.9874 3.1004 3.4567 3.4824 5.7051 5.7452 6.6266 6.6754 13.8335 13.8441 14.2452 14.2605 16.9511 17.0023 19.0030 19.0360 k = 0.5000 0.1130 0.4526 ( 3444 PWs) bands (ev): -36.2484 -36.2484 -4.8403 -4.8355 1.9478 1.9720 2.1629 2.2023 2.3532 2.4828 2.6161 2.6260 2.9815 3.0961 3.4242 3.4463 5.7839 5.8245 6.6778 6.7260 13.8673 13.8786 14.1728 14.1878 17.0067 17.0586 18.9078 18.9431 k = 0.5000 0.1192 0.4437 ( 3444 PWs) bands (ev): -36.2485 -36.2485 -4.8498 -4.8451 1.9457 1.9652 2.1628 2.1989 2.3472 2.4827 2.6071 2.6284 2.9752 3.0920 3.3922 3.4112 5.8644 5.9055 6.7294 6.7769 13.9006 13.9123 14.1041 14.1185 17.0574 17.1099 18.8091 18.8468 k = 0.5000 0.1255 0.4349 ( 3442 PWs) bands (ev): -36.2486 -36.2486 -4.8595 -4.8549 1.9431 1.9590 2.1620 2.1967 2.3404 2.4824 2.5983 2.6310 2.9683 3.0881 3.3607 3.3779 5.9465 5.9878 6.7812 6.8279 13.9255 13.9350 14.0494 14.0608 17.1026 17.1557 18.7076 18.7477 k = 0.5000 0.1318 0.4260 ( 3444 PWs) bands (ev): -36.2487 -36.2487 -4.8692 -4.8647 1.9401 1.9535 2.1607 2.1955 2.3331 2.4818 2.5900 2.6336 2.9607 3.0842 3.3289 3.3472 6.0300 6.0713 6.8331 6.8788 13.9108 13.9156 14.0394 14.0459 17.1418 17.1955 18.6042 18.6469 k = 0.5000 0.1381 0.4171 ( 3446 PWs) bands (ev): -36.2488 -36.2488 -4.8791 -4.8747 1.9367 1.9487 2.1590 2.1950 2.3255 2.4808 2.5823 2.6359 2.9523 3.0800 3.2971 3.3195 6.1146 6.1558 6.8846 6.9293 13.8520 13.8607 14.0678 14.0784 17.1748 17.2290 18.4996 18.5449 k = 0.5000 0.1443 0.4082 ( 3442 PWs) bands (ev): -36.2488 -36.2488 -4.8889 -4.8847 1.9330 1.9445 2.1571 2.1948 2.3179 2.4794 2.5754 2.6382 2.9429 3.0752 3.2659 3.2946 6.2000 6.2411 6.9357 6.9793 13.7838 13.7936 14.1109 14.1237 17.2011 17.2558 18.3947 18.4426 k = 0.5000 0.1506 0.3994 ( 3444 PWs) bands (ev): -36.2489 -36.2489 -4.8987 -4.8946 1.9292 1.9408 2.1553 2.1948 2.3106 2.4775 2.5692 2.6402 2.9324 3.0694 3.2363 3.2724 6.2861 6.3268 6.9861 7.0284 13.7134 13.7235 14.1601 14.1745 17.2204 17.2755 18.2903 18.3408 k = 0.5000 0.1569 0.3905 ( 3444 PWs) bands (ev): -36.2490 -36.2490 -4.9084 -4.9045 1.9254 1.9372 2.1537 2.1945 2.3038 2.4754 2.5636 2.6421 2.9208 3.0617 3.2092 3.2527 6.3726 6.4128 7.0356 7.0766 13.6425 13.6525 14.2133 14.2289 17.2325 17.2878 18.1870 18.2400 k = 0.5000 0.1632 0.3816 ( 3446 PWs) bands (ev): -36.2491 -36.2491 -4.9180 -4.9142 1.9218 1.9338 2.1524 2.1939 2.2977 2.4731 2.5586 2.6438 2.9081 3.0512 3.1857 3.2353 6.4592 6.4987 7.0841 7.1236 13.5716 13.5814 14.2697 14.2864 17.2373 17.2927 18.0856 18.1410 k = 0.5000 0.1694 0.3727 ( 3448 PWs) bands (ev): -36.2491 -36.2491 -4.9275 -4.9238 1.9185 1.9305 2.1513 2.1927 2.2925 2.4708 2.5540 2.6453 2.8944 3.0370 3.1668 3.2202 6.5456 6.5843 7.1313 7.1693 13.5012 13.5107 14.3290 14.3468 17.2347 17.2900 17.9867 18.0441 k = 0.5000 0.1757 0.3639 ( 3444 PWs) bands (ev): -36.2492 -36.2492 -4.9367 -4.9332 1.9155 1.9272 2.1505 2.1909 2.2884 2.4688 2.5495 2.6467 2.8799 3.0190 3.1527 3.2072 6.6316 6.6693 7.1771 7.2135 13.4313 13.4405 14.3910 14.4098 17.2251 17.2798 17.8907 17.9499 k = 0.5000 0.1820 0.3550 ( 3446 PWs) bands (ev): -36.2493 -36.2493 -4.9457 -4.9423 1.9127 1.9239 2.1500 2.1884 2.2855 2.4672 2.5449 2.6479 2.8649 2.9976 3.1429 3.1961 6.7166 6.7533 7.2214 7.2561 13.3623 13.3711 14.4556 14.4754 17.2086 17.2624 17.7980 17.8586 k = 0.5000 0.1883 0.3461 ( 3452 PWs) bands (ev): -36.2494 -36.2494 -4.9543 -4.9511 1.9101 1.9206 2.1497 2.1854 2.2838 2.4662 2.5402 2.6489 2.8495 2.9739 3.1365 3.1867 6.8005 6.8360 7.2639 7.2969 13.2943 13.3027 14.5225 14.5433 17.1859 17.2381 17.7089 17.7702 k = 0.5000 0.1945 0.3372 ( 3456 PWs) bands (ev): -36.2494 -36.2494 -4.9627 -4.9597 1.9078 1.9174 2.1496 2.1819 2.2833 2.4658 2.5352 2.6498 2.8341 2.9489 3.1324 3.1789 6.8829 6.9170 7.3045 7.3357 13.2275 13.2356 14.5916 14.6133 17.1577 17.2077 17.6233 17.6848 k = 0.5000 0.2008 0.3284 ( 3452 PWs) bands (ev): -36.2495 -36.2495 -4.9707 -4.9678 1.9057 1.9143 2.1497 2.1781 2.2839 2.4662 2.5297 2.6504 2.8190 2.9234 3.1298 3.1723 6.9633 6.9959 7.3432 7.3725 13.1623 13.1699 14.6627 14.6853 17.1249 17.1721 17.5412 17.6020 k = 0.5000 0.2071 0.3195 ( 3450 PWs) bands (ev): -36.2496 -36.2496 -4.9782 -4.9756 1.9038 1.9113 2.1499 2.1743 2.2854 2.4673 2.5238 2.6508 2.8044 2.8979 3.1284 3.1668 7.0413 7.0723 7.3798 7.4072 13.0990 13.1062 14.7354 14.7589 17.0886 17.1324 17.4622 17.5215 k = 0.5000 0.2134 0.3106 ( 3458 PWs) bands (ev): -36.2496 -36.2496 -4.9854 -4.9829 1.9020 1.9083 2.1502 2.1705 2.2879 2.4690 2.5174 2.6509 2.7905 2.8729 3.1277 3.1622 7.1165 7.1457 7.4142 7.4396 13.0378 13.0446 14.8096 14.8338 17.0500 17.0899 17.3858 17.4429 k = 0.5000 0.2196 0.3017 ( 3458 PWs) bands (ev): -36.2497 -36.2497 -4.9921 -4.9898 1.9003 1.9056 2.1505 2.1668 2.2913 2.4711 2.5109 2.6508 2.7775 2.8486 3.1276 3.1583 7.1884 7.2157 7.4463 7.4696 12.9792 12.9855 14.8847 14.9095 17.0103 17.0461 17.3116 17.3660 k = 0.5000 0.2259 0.2929 ( 3458 PWs) bands (ev): -36.2497 -36.2497 -4.9982 -4.9962 1.8988 1.9030 2.1508 2.1635 2.2956 2.4727 2.5051 2.6502 2.7656 2.8252 3.1278 3.1550 7.2565 7.2818 7.4759 7.4973 12.9235 12.9294 14.9604 14.9857 16.9706 17.0023 17.2392 17.2904 k = 0.5000 0.2322 0.2840 ( 3452 PWs) bands (ev): -36.2498 -36.2498 -5.0039 -5.0020 1.8973 1.9005 2.1510 2.1606 2.3006 2.4720 2.5018 2.6490 2.7549 2.8032 3.1283 3.1522 7.3204 7.3435 7.5032 7.5224 12.8713 12.8767 15.0360 15.0614 16.9319 16.9595 17.1687 17.2161 k = 0.5000 0.2385 0.2751 ( 3456 PWs) bands (ev): -36.2498 -36.2498 -5.0090 -5.0073 1.8960 1.8983 2.1512 2.1581 2.3065 2.4673 2.5027 2.6471 2.7453 2.7827 3.1290 3.1498 7.3794 7.4002 7.5279 7.5449 12.8229 12.8278 15.1107 15.1361 16.8951 16.9189 17.1001 17.1434 k = 0.5000 0.2447 0.2662 ( 3452 PWs) bands (ev): -36.2499 -36.2499 -5.0136 -5.0121 1.8947 1.8964 2.1512 2.1561 2.3131 2.4592 2.5074 2.6441 2.7370 2.7642 3.1298 3.1477 7.4332 7.4515 7.5500 7.5649 12.7788 12.7832 15.1837 15.2086 16.8609 16.8811 17.0343 17.0729 k = 0.5000 0.2510 0.2574 ( 3456 PWs) bands (ev): -36.2499 -36.2499 -5.0176 -5.0163 1.8936 1.8947 2.1510 2.1545 2.3205 2.4492 2.5144 2.6397 2.7298 2.7480 3.1308 3.1459 7.4811 7.4968 7.5696 7.5822 12.7395 12.7434 15.2538 15.2777 16.8297 16.8469 16.9724 17.0054 k = 0.5000 0.2573 0.2485 ( 3454 PWs) bands (ev): -36.2499 -36.2499 -5.0209 -5.0199 1.8926 1.8932 2.1508 2.1534 2.3287 2.4381 2.5229 2.6336 2.7237 2.7347 3.1318 3.1442 7.5227 7.5356 7.5866 7.5968 12.7054 12.7087 15.3194 15.3417 16.8015 16.8166 16.9160 16.9425 k = 0.5000 0.2636 0.2396 ( 3448 PWs) bands (ev): -36.2499 -36.2499 -5.0237 -5.0228 1.8917 1.8920 2.1505 2.1526 2.3376 2.4265 2.5326 2.6255 2.7187 2.7244 3.1329 3.1427 7.5574 7.5671 7.6013 7.6089 12.6769 12.6796 15.3788 15.3986 16.7762 16.7904 16.8674 16.8863 k = 0.5000 0.2698 0.2307 ( 3446 PWs) bands (ev): -36.2499 -36.2499 -5.0258 -5.0252 1.8910 1.8911 2.1503 2.1520 2.3471 2.4146 2.5433 2.6155 2.7148 2.7172 3.1340 3.1413 7.5847 7.5909 7.6139 7.6187 12.6545 12.6565 15.4297 15.4460 16.7538 16.7680 16.8290 16.8395 k = 0.5000 0.2761 0.2219 ( 3442 PWs) bands (ev): -36.2500 -36.2500 -5.0273 -5.0269 1.8904 1.8905 2.1503 2.1514 2.3573 2.4027 2.5548 2.6041 2.7119 2.7126 3.1351 3.1400 7.6038 7.6063 7.6244 7.6265 12.6383 12.6397 15.4698 15.4814 16.7356 16.7485 16.8022 16.8058 k = 0.5000 0.2824 0.2130 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0282 -5.0280 1.8901 1.8901 2.1504 2.1510 2.3681 2.3908 2.5668 2.5919 2.7101 2.7101 3.1363 3.1387 7.6143 7.6146 7.6315 7.6325 12.6286 12.6293 15.4964 15.5025 16.7245 16.7324 16.7867 16.7871 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0284 -5.0284 1.8899 1.8899 2.1506 2.1506 2.3793 2.3793 2.5793 2.5793 2.7094 2.7094 3.1375 3.1375 7.6173 7.6173 7.6345 7.6345 12.6256 12.6256 15.5076 15.5076 16.7234 16.7234 16.7815 16.7815 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0284 -5.0284 1.8899 1.8899 2.1506 2.1506 2.3793 2.3793 2.5793 2.5793 2.7094 2.7094 3.1375 3.1375 7.6173 7.6173 7.6345 7.6345 12.6256 12.6256 15.5076 15.5076 16.7234 16.7234 16.7815 16.7815 k = 0.4969 0.2869 0.2143 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0282 -5.0280 1.8901 1.8901 2.1504 2.1510 2.3681 2.3908 2.5669 2.5918 2.7101 2.7101 3.1363 3.1387 7.6144 7.6146 7.6316 7.6325 12.6286 12.6293 15.4965 15.5025 16.7245 16.7324 16.7866 16.7871 k = 0.4938 0.2851 0.2245 ( 3444 PWs) bands (ev): -36.2500 -36.2500 -5.0273 -5.0269 1.8904 1.8904 2.1503 2.1514 2.3574 2.4026 2.5549 2.6040 2.7119 2.7126 3.1351 3.1400 7.6044 7.6059 7.6251 7.6260 12.6382 12.6396 15.4700 15.4816 16.7355 16.7483 16.8022 16.8054 k = 0.4906 0.2833 0.2347 ( 3445 PWs) bands (ev): -36.2499 -36.2499 -5.0259 -5.0252 1.8909 1.8911 2.1504 2.1519 2.3473 2.4145 2.5434 2.6154 2.7147 2.7171 3.1340 3.1413 7.5859 7.5898 7.6164 7.6168 12.6542 12.6563 15.4303 15.4465 16.7540 16.7673 16.8292 16.8385 k = 0.4875 0.2815 0.2449 ( 3446 PWs) bands (ev): -36.2499 -36.2499 -5.0237 -5.0229 1.8917 1.8920 2.1507 2.1524 2.3377 2.4263 2.5328 2.6253 2.7186 2.7243 3.1329 3.1427 7.5592 7.5656 7.6048 7.6066 12.6765 12.6792 15.3797 15.3994 16.7772 16.7887 16.8676 16.8844 k = 0.4844 0.2797 0.2552 ( 3450 PWs) bands (ev): -36.2499 -36.2499 -5.0210 -5.0199 1.8925 1.8932 2.1512 2.1530 2.3289 2.4379 2.5231 2.6335 2.7235 2.7345 3.1318 3.1442 7.5250 7.5336 7.5912 7.5941 12.7047 12.7080 15.3207 15.3429 16.8042 16.8135 16.9159 16.9396 k = 0.4813 0.2778 0.2654 ( 3456 PWs) bands (ev): -36.2499 -36.2499 -5.0177 -5.0164 1.8935 1.8947 2.1520 2.1535 2.3207 2.4488 2.5145 2.6398 2.7295 2.7477 3.1308 3.1458 7.4838 7.4946 7.5752 7.5792 12.7385 12.7423 15.2555 15.2794 16.8350 16.8425 16.9716 17.0009 k = 0.4781 0.2760 0.2756 ( 3454 PWs) bands (ev): -36.2499 -36.2499 -5.0137 -5.0122 1.8946 1.8964 2.1532 2.1541 2.3134 2.4588 2.5075 2.6444 2.7365 2.7637 3.1299 3.1477 7.4362 7.4489 7.5568 7.5617 12.7773 12.7817 15.1860 15.2109 16.8697 16.8757 17.0322 17.0660 k = 0.4750 0.2742 0.2858 ( 3462 PWs) bands (ev): -36.2498 -36.2498 -5.0092 -5.0075 1.8957 1.8984 2.1546 2.1547 2.3068 2.4667 2.5028 2.6476 2.7448 2.7820 3.1290 3.1497 7.3826 7.3972 7.5361 7.5419 12.8206 12.8255 15.1136 15.1390 16.9084 16.9134 17.0957 17.1332 k = 0.4719 0.2724 0.2960 ( 3458 PWs) bands (ev): -36.2498 -36.2498 -5.0041 -5.0022 1.8969 1.9007 2.1552 2.1567 2.3010 2.4712 2.5018 2.6499 2.7541 2.8022 3.1283 3.1521 7.3236 7.3398 7.5132 7.5198 12.8679 12.8732 15.0398 15.0653 16.9512 16.9553 17.1607 17.2011 k = 0.4688 0.2706 0.3062 ( 3458 PWs) bands (ev): -36.2497 -36.2497 -4.9985 -4.9964 1.8980 1.9032 2.1557 2.1591 2.2960 2.4715 2.5051 2.6515 2.7647 2.8239 3.1279 3.1548 7.2595 7.2774 7.4880 7.4954 12.9185 12.9242 14.9655 14.9908 16.9980 17.0014 17.2257 17.2685 k = 0.4656 0.2688 0.3164 ( 3460 PWs) bands (ev): -36.2497 -36.2497 -4.9924 -4.9901 1.8991 1.9059 2.1563 2.1620 2.2918 2.4695 2.5108 2.6528 2.7764 2.8468 3.1277 3.1580 7.1909 7.2104 7.4608 7.4689 12.9716 12.9776 14.8918 14.9167 17.0486 17.0515 17.2898 17.3346 k = 0.4625 0.2670 0.3266 ( 3458 PWs) bands (ev): -36.2496 -36.2496 -4.9857 -4.9833 1.9001 1.9088 2.1569 2.1655 2.2884 2.4668 2.5172 2.6537 2.7892 2.8705 3.1279 3.1617 7.1183 7.1393 7.4316 7.4405 13.0263 13.0327 14.8196 14.8439 17.1027 17.1052 17.3522 17.3986 k = 0.4594 0.2652 0.3368 ( 3460 PWs) bands (ev): -36.2496 -36.2496 -4.9786 -4.9760 1.9010 1.9119 2.1576 2.1695 2.2858 2.4644 2.5234 2.6545 2.8029 2.8949 3.1286 3.1661 7.0421 7.0646 7.4005 7.4102 13.0818 13.0884 14.7499 14.7734 17.1601 17.1624 17.4122 17.4600 k = 0.4562 0.2634 0.3470 ( 3458 PWs) bands (ev): -36.2495 -36.2495 -4.9711 -4.9683 1.9017 1.9152 2.1584 2.1740 2.2839 2.4624 2.5291 2.6553 2.8173 2.9196 3.1301 3.1713 6.9630 6.9868 7.3678 7.3782 13.1369 13.1436 14.6836 14.7063 17.2205 17.2227 17.4693 17.5181 k = 0.4531 0.2616 0.3572 ( 3462 PWs) bands (ev): -36.2494 -36.2494 -4.9632 -4.9602 1.9023 1.9185 2.1594 2.1792 2.2827 2.4610 2.5342 2.6560 2.8323 2.9442 3.1327 3.1775 6.8812 6.9063 7.3336 7.3446 13.1902 13.1970 14.6220 14.6437 17.2837 17.2859 17.5232 17.5727 k = 0.4500 0.2598 0.3674 ( 3456 PWs) bands (ev): -36.2494 -36.2494 -4.9549 -4.9518 1.9027 1.9220 2.1606 2.1849 2.2821 2.4603 2.5388 2.6569 2.8475 2.9681 3.1368 3.1848 6.7973 6.8237 7.2980 7.3096 13.2402 13.2470 14.5665 14.5870 17.3491 17.3516 17.5734 17.6233 k = 0.4469 0.2580 0.3776 ( 3455 PWs) bands (ev): -36.2493 -36.2493 -4.9464 -4.9430 1.9029 1.9255 2.1620 2.1913 2.2821 2.4602 2.5429 2.6578 2.8627 2.9907 3.1431 3.1934 6.7118 6.7394 7.2611 7.2733 13.2851 13.2918 14.5185 14.5379 17.4163 17.4195 17.6198 17.6698 k = 0.4437 0.2562 0.3878 ( 3455 PWs) bands (ev): -36.2492 -36.2492 -4.9375 -4.9340 1.9030 1.9289 2.1638 2.1982 2.2827 2.4608 2.5465 2.6588 2.8777 3.0111 3.1524 3.2034 6.6251 6.6537 7.2231 7.2359 13.3229 13.3293 14.4800 14.4979 17.4849 17.4891 17.6625 17.7120 k = 0.4406 0.2544 0.3980 ( 3457 PWs) bands (ev): -36.2492 -36.2492 -4.9283 -4.9247 1.9028 1.9324 2.1658 2.2057 2.2837 2.4618 2.5498 2.6600 2.8921 3.0284 3.1654 3.2151 6.5376 6.5673 7.1842 7.1975 13.3515 13.3574 14.4527 14.4691 17.5541 17.5601 17.7018 17.7498 k = 0.4375 0.2526 0.4082 ( 3459 PWs) bands (ev): -36.2491 -36.2491 -4.9190 -4.9152 1.9024 1.9357 2.1683 2.2137 2.2852 2.4634 2.5529 2.6614 2.9057 3.0422 3.1827 3.2284 6.4497 6.4804 7.1446 7.1583 13.3690 13.3743 14.4381 14.4528 17.6225 17.6321 17.7385 17.7833 k = 0.4344 0.2508 0.4185 ( 3457 PWs) bands (ev): -36.2490 -36.2490 -4.9095 -4.9056 1.9018 1.9389 2.1711 2.2222 2.2869 2.4654 2.5559 2.6629 2.9185 3.0527 3.2039 3.2435 6.3620 6.3936 7.1042 7.1185 13.3744 13.3789 14.4371 14.4500 17.6872 17.7047 17.7753 17.8126 k = 0.4313 0.2490 0.4287 ( 3455 PWs) bands (ev): -36.2489 -36.2489 -4.9000 -4.8959 1.9010 1.9419 2.1744 2.2312 2.2890 2.4676 2.5589 2.6647 2.9302 3.0604 3.2283 3.2604 6.2747 6.3072 7.0634 7.0781 13.3672 13.3710 14.4494 14.4607 17.7413 17.7770 17.8188 17.8381 k = 0.4281 0.2472 0.4389 ( 3457 PWs) bands (ev): -36.2489 -36.2489 -4.8903 -4.8861 1.9000 1.9447 2.1781 2.2407 2.2913 2.4701 2.5619 2.6667 2.9409 3.0663 3.2549 3.2789 6.1885 6.2218 7.0223 7.0374 13.3483 13.3515 14.4738 14.4836 17.7785 17.8446 17.8642 17.8752 k = 0.4250 0.2454 0.4491 ( 3453 PWs) bands (ev): -36.2488 -36.2488 -4.8807 -4.8764 1.8988 1.9472 2.1823 2.2506 2.2938 2.4725 2.5651 2.6690 2.9506 3.0710 3.2831 3.2989 6.1035 6.1376 6.9809 6.9964 13.3192 13.3219 14.5085 14.5169 17.8031 17.8735 17.9249 17.9400 k = 0.4219 0.2436 0.4593 ( 3455 PWs) bands (ev): -36.2487 -36.2487 -4.8710 -4.8666 1.8974 1.9494 2.1870 2.2608 2.2964 2.4749 2.5685 2.6714 2.9593 3.0750 3.3123 3.3202 6.0205 6.0552 6.9395 6.9554 13.2817 13.2842 14.5511 14.5584 17.8208 17.8887 17.9950 18.0075 k = 0.4188 0.2418 0.4695 ( 3453 PWs) bands (ev): -36.2486 -36.2486 -4.8615 -4.8570 1.8959 1.9512 2.1920 2.2714 2.2991 2.4771 2.5723 2.6741 2.9673 3.0786 3.3419 3.3426 5.9397 5.9751 6.8982 6.9144 13.2377 13.2401 14.5996 14.6059 17.8343 17.9005 18.0642 18.0750 k = 0.4156 0.2400 0.4797 ( 3446 PWs) bands (ev): -36.2485 -36.2485 -4.8521 -4.8476 1.8941 1.9527 2.1975 2.2822 2.3018 2.4790 2.5764 2.6770 2.9745 3.0821 3.3657 3.3715 5.8616 5.8976 6.8571 6.8736 13.1887 13.1913 14.6518 14.6574 17.8449 17.9100 18.1317 18.1413 k = 0.4125 0.2382 0.4899 ( 3446 PWs) bands (ev): -36.2485 -36.2485 -4.8430 -4.8383 1.8923 1.9539 2.2032 2.2932 2.3045 2.4805 2.5807 2.6800 2.9812 3.0856 3.3894 3.4009 5.7867 5.8233 6.8164 6.8331 13.1360 13.1389 14.7061 14.7112 17.8535 17.9177 18.1969 18.2058 k = 0.4094 0.2364 0.5001 ( 3448 PWs) bands (ev): -36.2484 -36.2484 -4.8340 -4.8293 1.8902 1.9546 2.2092 2.3043 2.3072 2.4817 2.5853 2.6832 2.9874 3.0893 3.4133 3.4297 5.7156 5.7527 6.7761 6.7930 13.0808 13.0840 14.7611 14.7659 17.8608 17.9244 18.2595 18.2678 k = 0.4062 0.2345 0.5103 ( 3450 PWs) bands (ev): -36.2483 -36.2483 -4.8254 -4.8207 1.8880 1.9549 2.2152 2.3100 2.3156 2.4823 2.5900 2.6865 2.9932 3.0931 3.4373 3.4577 5.6487 5.6863 6.7365 6.7536 13.0237 13.0275 14.8157 14.8202 17.8674 17.9304 18.3191 18.3269 k = 0.4031 0.2327 0.5205 ( 3449 PWs) bands (ev): -36.2483 -36.2483 -4.8172 -4.8124 1.8857 1.9549 2.2213 2.3127 2.3269 2.4826 2.5947 2.6898 2.9986 3.0971 3.4610 3.4847 5.5864 5.6245 6.6976 6.7149 12.9655 12.9698 14.8688 14.8732 17.8741 17.9365 18.3754 18.3829 k = 0.4000 0.2309 0.5307 ( 3455 PWs) bands (ev): -36.2482 -36.2482 -4.8093 -4.8045 1.8833 1.9545 2.2273 2.3154 2.3381 2.4825 2.5992 2.6932 3.0037 3.1012 3.4843 3.5106 5.5294 5.5679 6.6596 6.6770 12.9067 12.9116 14.9197 14.9241 17.8812 17.9432 18.4281 18.4353 k = 0.3969 0.2291 0.5409 ( 3456 PWs) bands (ev): -36.2482 -36.2482 -4.8020 -4.7971 1.8807 1.9536 2.2329 2.3183 2.3491 2.4820 2.6035 2.6965 3.0084 3.1052 3.5071 3.5351 5.4780 5.5170 6.6226 6.6400 12.8475 12.8531 14.9677 14.9720 17.8895 17.9509 18.4771 18.4841 k = 0.3937 0.2273 0.5511 ( 3452 PWs) bands (ev): -36.2481 -36.2481 -4.7951 -4.7902 1.8781 1.9524 2.2381 2.3213 2.3600 2.4812 2.6073 2.6997 3.0125 3.1091 3.5293 3.5583 5.4328 5.4723 6.5868 6.6042 12.7884 12.7946 15.0121 15.0165 17.8992 17.9602 18.5222 18.5289 k = 0.3906 0.2255 0.5613 ( 3454 PWs) bands (ev): -36.2481 -36.2481 -4.7889 -4.7840 1.8753 1.9508 2.2427 2.3245 2.3705 2.4801 2.6106 2.7028 3.0158 3.1124 3.5510 3.5803 5.3940 5.4341 6.5521 6.5695 12.7296 12.7365 15.0526 15.0571 17.9108 17.9713 18.5632 18.5697 k = 0.3875 0.2237 0.5715 ( 3456 PWs) bands (ev): -36.2480 -36.2480 -4.7832 -4.7783 1.8724 1.9489 2.2465 2.3281 2.3806 2.4788 2.6132 2.7056 3.0181 3.1150 3.5724 3.6012 5.3621 5.4028 6.5188 6.5361 12.6713 12.6788 15.0889 15.0934 17.9246 17.9845 18.6002 18.6065 k = 0.3844 0.2219 0.5818 ( 3452 PWs) bands (ev): -36.2480 -36.2480 -4.7783 -4.7734 1.8694 1.9465 2.2495 2.3319 2.3901 2.4774 2.6151 2.7083 3.0190 3.1165 3.5937 3.6212 5.3371 5.3786 6.4870 6.5042 12.6137 12.6219 15.1206 15.1253 17.9406 18.0000 18.6330 18.6391 k = 0.3812 0.2201 0.5920 ( 3452 PWs) bands (ev): -36.2480 -36.2480 -4.7740 -4.7692 1.8662 1.9438 2.2515 2.3360 2.3989 2.4759 2.6163 2.7107 3.0183 3.1163 3.6153 3.6410 5.3194 5.3615 6.4567 6.4737 12.5569 12.5658 15.1477 15.1525 17.9590 18.0178 18.6617 18.6677 k = 0.3781 0.2183 0.6022 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7706 -4.7658 1.8630 1.9406 2.2525 2.3404 2.4069 2.4744 2.6167 2.7129 3.0156 3.1142 3.6376 3.6609 5.3087 5.3517 6.4280 6.4449 12.5010 12.5106 15.1702 15.1750 17.9796 18.0378 18.6864 18.6922 k = 0.3750 0.2165 0.6124 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.6250-0.0722 0.4082 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7679 -4.7632 1.8597 1.9371 2.2526 2.3449 2.4137 2.4731 2.6163 2.7148 3.0106 3.1097 3.6611 3.6816 5.3051 5.3490 6.4011 6.4178 12.4463 12.4565 15.1881 15.1930 18.0024 18.0600 18.7071 18.7128 k = 0.6196-0.0816 0.4082 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7643 -4.7597 1.8537 1.9302 2.2525 2.3528 2.4245 2.4707 2.6149 2.7178 2.9985 3.0977 3.7054 3.7209 5.3064 5.3520 6.3565 6.3727 12.3518 12.3631 15.2120 15.2171 18.0462 18.1027 18.7400 18.7455 k = 0.6141-0.0910 0.4082 ( 3452 PWs) bands (ev): -36.2479 -36.2479 -4.7612 -4.7567 1.8475 1.9225 2.2530 2.3607 2.4352 2.4682 2.6133 2.7207 2.9841 3.0825 3.7527 3.7637 5.3113 5.3583 6.3131 6.3288 12.2567 12.2689 15.2295 15.2346 18.0950 18.1502 18.7731 18.7783 k = 0.6087-0.1004 0.4082 ( 3444 PWs) bands (ev): -36.2479 -36.2479 -4.7585 -4.7541 1.8412 1.9140 2.2543 2.3684 2.4455 2.4660 2.6115 2.7236 2.9683 3.0652 3.8016 3.8085 5.3196 5.3681 6.2710 6.2861 12.1612 12.1744 15.2411 15.2462 18.1487 18.2025 18.8062 18.8112 k = 0.6033-0.1098 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7563 -4.7520 1.8347 1.9049 2.2564 2.3760 2.4543 2.4650 2.6094 2.7264 2.9519 3.0464 3.8509 3.8543 5.3315 5.3812 6.2302 6.2448 12.0656 12.0796 15.2474 15.2524 18.2069 18.2592 18.8391 18.8439 k = 0.5978-0.1192 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7544 -4.7503 1.8282 1.8953 2.2593 2.3834 2.4572 2.4699 2.6072 2.7291 2.9353 3.0267 3.8998 3.8999 5.3470 5.3976 6.1908 6.2049 11.9701 11.9848 15.2489 15.2537 18.2691 18.3197 18.8717 18.8763 k = 0.5924-0.1286 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7529 -4.7489 1.8216 1.8852 2.2630 2.3906 2.4558 2.4789 2.6048 2.7317 2.9190 3.0065 3.9447 3.9474 5.3661 5.4173 6.1530 6.1665 11.8752 11.8905 15.2463 15.2509 18.3347 18.3836 18.9037 18.9082 k = 0.5870-0.1381 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7517 -4.7479 1.8151 1.8750 2.2675 2.3976 2.4538 2.4881 2.6022 2.7342 2.9033 2.9863 3.9881 3.9932 5.3885 5.4400 6.1168 6.1297 11.7812 11.7970 15.2402 15.2447 18.4031 18.4501 18.9350 18.9394 k = 0.5815-0.1475 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7507 -4.7471 1.8086 1.8646 2.2727 2.4044 2.4520 2.4969 2.5997 2.7365 2.8884 2.9661 4.0294 4.0365 5.4142 5.4655 6.0824 6.0946 11.6886 11.7047 15.2315 15.2357 18.4734 18.5185 18.9655 18.9697 k = 0.5761-0.1569 0.4082 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7500 -4.7466 1.8023 1.8543 2.2786 2.4109 2.4503 2.5047 2.5974 2.7386 2.8745 2.9461 4.0684 4.0771 5.4428 5.4935 6.0497 6.0612 11.5978 11.6141 15.2207 15.2246 18.5449 18.5880 18.9950 18.9990 k = 0.5707-0.1663 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7495 -4.7463 1.7961 1.8441 2.2852 2.4170 2.4489 2.5111 2.5958 2.7405 2.8617 2.9267 4.1047 4.1145 5.4739 5.5236 6.0189 6.0298 11.5094 11.5256 15.2084 15.2121 18.6167 18.6577 19.0232 19.0271 k = 0.5652-0.1757 0.4082 ( 3440 PWs) bands (ev): -36.2478 -36.2478 -4.7491 -4.7461 1.7902 1.8341 2.2923 2.4228 2.4478 2.5155 2.5952 2.7420 2.8502 2.9079 4.1382 4.1488 5.5072 5.5553 5.9900 6.0002 11.4239 11.4400 15.1952 15.1986 18.6880 18.7267 19.0501 19.0538 k = 0.5598-0.1851 0.4082 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7461 1.7847 1.8245 2.3001 2.4283 2.4469 2.5174 2.5964 2.7431 2.8399 2.8898 4.1688 4.1797 5.5419 5.5880 5.9632 5.9726 11.3419 11.3576 15.1816 15.1847 18.7579 18.7943 19.0755 19.0791 k = 0.5543-0.1945 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7462 1.7795 1.8153 2.3084 2.4333 2.4463 2.5166 2.5994 2.7437 2.8309 2.8727 4.1964 4.2074 5.5775 5.6210 5.9386 5.9472 11.2641 11.2793 15.1679 15.1707 18.8255 18.8595 19.0992 19.1028 k = 0.5489-0.2040 0.4082 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7487 -4.7464 1.7747 1.8066 2.3172 2.4380 2.4458 2.5133 2.6044 2.7436 2.8231 2.8567 4.2211 4.2317 5.6132 5.6537 5.9160 5.9239 11.1911 11.2055 15.1546 15.1571 18.8900 18.9215 19.1213 19.1248 k = 0.5435-0.2134 0.4082 ( 3444 PWs) bands (ev): -36.2478 -36.2478 -4.7487 -4.7466 1.7705 1.7985 2.3264 2.4422 2.4453 2.5079 2.6108 2.7425 2.8165 2.8421 4.2429 4.2530 5.6482 5.6854 5.8958 5.9028 11.1235 11.1371 15.1420 15.1442 18.9505 18.9794 19.1415 19.1450 k = 0.5380-0.2228 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7469 1.7667 1.7910 2.3361 2.4447 2.4459 2.5010 2.6184 2.7403 2.8109 2.8293 4.2619 4.2711 5.6819 5.7152 5.8779 5.8840 11.0621 11.0745 15.1303 15.1323 19.0062 19.0323 19.1599 19.1633 k = 0.5326-0.2322 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7473 1.7636 1.7843 2.3461 2.4437 2.4493 2.4934 2.6268 2.7365 2.8064 2.8186 4.2782 4.2864 5.7132 5.7424 5.8623 5.8676 11.0075 11.0185 15.1198 15.1215 19.0561 19.0792 19.1765 19.1798 k = 0.5272-0.2416 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7476 1.7612 1.7782 2.3564 2.4420 2.4522 2.4855 2.6358 2.7311 2.8027 2.8100 4.2919 4.2990 5.7416 5.7663 5.8493 5.8535 10.9602 10.9698 15.1106 15.1120 19.0995 19.1193 19.1914 19.1945 k = 0.5217-0.2510 0.4082 ( 3438 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7479 1.7594 1.7729 2.3670 2.4391 2.4547 2.4782 2.6452 2.7240 2.7998 2.8038 4.3031 4.3089 5.7663 5.7861 5.8389 5.8421 10.9209 10.9288 15.1030 15.1041 19.1353 19.1514 19.2051 19.2076 k = 0.5163-0.2604 0.4082 ( 3430 PWs) bands (ev): -36.2478 -36.2478 -4.7490 -4.7482 1.7583 1.7684 2.3777 2.4344 2.4569 2.4722 2.6550 2.7154 2.7976 2.7995 4.3119 4.3163 5.7864 5.8009 5.8314 5.8333 10.8901 10.8961 15.0969 15.0978 19.1628 19.1746 19.2178 19.2193 k = 0.5109-0.2698 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7489 -4.7484 1.7580 1.7648 2.3885 2.4276 2.4588 2.4678 2.6650 2.7059 2.7961 2.7969 4.3184 4.3213 5.8013 5.8097 5.8276 5.8276 10.8680 10.8721 15.0926 15.0932 19.1817 19.1889 19.2290 19.2293 k = 0.5054-0.2793 0.4082 ( 3446 PWs) bands (ev): -36.2479 -36.2479 -4.7489 -4.7486 1.7585 1.7619 2.3991 2.4191 2.4606 2.4647 2.6752 2.6959 2.7952 2.7954 4.3225 4.3240 5.8095 5.8123 5.8258 5.8273 10.8551 10.8571 15.0900 15.0903 19.1927 19.1960 19.2365 19.2367 k = 0.5000-0.2887 0.4082 ( 3442 PWs) bands (ev): -36.2478 -36.2478 -4.7488 -4.7488 1.7598 1.7598 2.4095 2.4095 2.4625 2.4625 2.6856 2.6856 2.7949 2.7949 4.3244 4.3244 5.8121 5.8121 5.8268 5.8268 10.8514 10.8514 15.0893 15.0893 19.1972 19.1972 19.2393 19.2393 Writing output data file LiZnN.save init_run : 0.71s CPU 0.42s WALL ( 1 calls) electrons : 189.31s CPU 101.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 189.31s CPU 101.05s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.09s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 428 calls) cegterg : 165.07s CPU 87.02s WALL ( 428 calls) Called by sum_band: Called by *egterg: h_psi : 120.47s CPU 64.32s WALL ( 5503 calls) s_psi : 3.04s CPU 1.49s WALL ( 5503 calls) g_psi : 0.17s CPU 0.10s WALL ( 4647 calls) cdiaghg : 48.75s CPU 25.29s WALL ( 5075 calls) cegterg:over : 4.76s CPU 2.53s WALL ( 4647 calls) cegterg:upda : 3.63s CPU 1.84s WALL ( 4647 calls) cegterg:last : 2.26s CPU 1.19s WALL ( 1244 calls) cdiaghg:chol : 2.45s CPU 1.36s WALL ( 5075 calls) cdiaghg:inve : 0.91s CPU 0.49s WALL ( 5075 calls) cdiaghg:para : 2.83s CPU 1.46s WALL ( 10150 calls) Called by h_psi: h_psi:vloc : 113.28s CPU 60.61s WALL ( 5503 calls) h_psi:vnl : 7.07s CPU 3.63s WALL ( 5503 calls) add_vuspsi : 3.82s CPU 1.99s WALL ( 5503 calls) General routines calbec : 3.21s CPU 1.61s WALL ( 5503 calls) fft : 0.08s CPU 0.04s WALL ( 15 calls) fftw : 107.19s CPU 57.44s WALL ( 421256 calls) davcio : 0.72s CPU 0.66s WALL ( 856 calls) Parallel routines fft_scatter : 43.75s CPU 23.49s WALL ( 421271 calls) PWSCF : 3m21.22s CPU 2m11.70s WALL This run was terminated on: 4:15:44 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=