Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./TiC.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 5 369 355 56 Max 21 21 6 374 366 61 Sum 745 733 211 13371 12939 2109 bravais-lattice index = 14 lattice parameter (alat) = 5.7325 a.u. unit-cell volume = 133.2013 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.732461 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ti 12.00 47.86700 Ti( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 483 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 2) = ( 0.0067568 -0.0039010 0.0055169), wk = 0.0020704 k( 3) = ( 0.0135135 -0.0078020 0.0110337), wk = 0.0020704 k( 4) = ( 0.0202703 -0.0117030 0.0165506), wk = 0.0020704 k( 5) = ( 0.0270270 -0.0156041 0.0220675), wk = 0.0020704 k( 6) = ( 0.0337838 -0.0195051 0.0275843), wk = 0.0020704 k( 7) = ( 0.0405405 -0.0234061 0.0331012), wk = 0.0020704 k( 8) = ( 0.0472973 -0.0273071 0.0386181), wk = 0.0020704 k( 9) = ( 0.0540540 -0.0312081 0.0441349), wk = 0.0020704 k( 10) = ( 0.0608108 -0.0351091 0.0496518), wk = 0.0020704 k( 11) = ( 0.0675676 -0.0390102 0.0551687), wk = 0.0020704 k( 12) = ( 0.0743243 -0.0429112 0.0606856), wk = 0.0020704 k( 13) = ( 0.0810811 -0.0468122 0.0662024), wk = 0.0020704 k( 14) = ( 0.0878378 -0.0507132 0.0717193), wk = 0.0020704 k( 15) = ( 0.0945946 -0.0546142 0.0772362), wk = 0.0020704 k( 16) = ( 0.1013514 -0.0585152 0.0827530), wk = 0.0020704 k( 17) = ( 0.1081081 -0.0624162 0.0882699), wk = 0.0020704 k( 18) = ( 0.1148649 -0.0663173 0.0937868), wk = 0.0020704 k( 19) = ( 0.1216216 -0.0702183 0.0993036), wk = 0.0020704 k( 20) = ( 0.1283784 -0.0741193 0.1048205), wk = 0.0020704 k( 21) = ( 0.1351351 -0.0780203 0.1103374), wk = 0.0020704 k( 22) = ( 0.1418919 -0.0819213 0.1158542), wk = 0.0020704 k( 23) = ( 0.1486486 -0.0858223 0.1213711), wk = 0.0020704 k( 24) = ( 0.1554054 -0.0897234 0.1268880), wk = 0.0020704 k( 25) = ( 0.1621622 -0.0936244 0.1324048), wk = 0.0020704 k( 26) = ( 0.1689189 -0.0975254 0.1379217), wk = 0.0020704 k( 27) = ( 0.1756757 -0.1014264 0.1434386), wk = 0.0020704 k( 28) = ( 0.1824324 -0.1053274 0.1489555), wk = 0.0020704 k( 29) = ( 0.1891892 -0.1092284 0.1544723), wk = 0.0020704 k( 30) = ( 0.1959460 -0.1131294 0.1599892), wk = 0.0020704 k( 31) = ( 0.2027027 -0.1170305 0.1655061), wk = 0.0020704 k( 32) = ( 0.2094595 -0.1209315 0.1710229), wk = 0.0020704 k( 33) = ( 0.2162162 -0.1248325 0.1765398), wk = 0.0020704 k( 34) = ( 0.2229730 -0.1287335 0.1820567), wk = 0.0020704 k( 35) = ( 0.2297297 -0.1326345 0.1875735), wk = 0.0020704 k( 36) = ( 0.2364865 -0.1365355 0.1930904), wk = 0.0020704 k( 37) = ( 0.2432432 -0.1404366 0.1986073), wk = 0.0020704 k( 38) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0020704 k( 39) = ( 0.2567568 -0.1482386 0.2096410), wk = 0.0020704 k( 40) = ( 0.2635135 -0.1521396 0.2151579), wk = 0.0020704 k( 41) = ( 0.2702703 -0.1560406 0.2206748), wk = 0.0020704 k( 42) = ( 0.2770270 -0.1599416 0.2261916), wk = 0.0020704 k( 43) = ( 0.2837838 -0.1638426 0.2317085), wk = 0.0020704 k( 44) = ( 0.2905405 -0.1677437 0.2372254), wk = 0.0020704 k( 45) = ( 0.2972973 -0.1716447 0.2427422), wk = 0.0020704 k( 46) = ( 0.3040541 -0.1755457 0.2482591), wk = 0.0020704 k( 47) = ( 0.3108108 -0.1794467 0.2537760), wk = 0.0020704 k( 48) = ( 0.3175676 -0.1833477 0.2592928), wk = 0.0020704 k( 49) = ( 0.3243243 -0.1872487 0.2648097), wk = 0.0020704 k( 50) = ( 0.3310811 -0.1911498 0.2703266), wk = 0.0020704 k( 51) = ( 0.3378378 -0.1950508 0.2758434), wk = 0.0020704 k( 52) = ( 0.3445946 -0.1989518 0.2813603), wk = 0.0020704 k( 53) = ( 0.3513514 -0.2028528 0.2868772), wk = 0.0020704 k( 54) = ( 0.3581081 -0.2067538 0.2923940), wk = 0.0020704 k( 55) = ( 0.3648649 -0.2106548 0.2979109), wk = 0.0020704 k( 56) = ( 0.3716216 -0.2145558 0.3034278), wk = 0.0020704 k( 57) = ( 0.3783784 -0.2184569 0.3089447), wk = 0.0020704 k( 58) = ( 0.3851351 -0.2223579 0.3144615), wk = 0.0020704 k( 59) = ( 0.3918919 -0.2262589 0.3199784), wk = 0.0020704 k( 60) = ( 0.3986486 -0.2301599 0.3254953), wk = 0.0020704 k( 61) = ( 0.4054054 -0.2340609 0.3310121), wk = 0.0020704 k( 62) = ( 0.4121622 -0.2379619 0.3365290), wk = 0.0020704 k( 63) = ( 0.4189189 -0.2418630 0.3420459), wk = 0.0020704 k( 64) = ( 0.4256757 -0.2457640 0.3475627), wk = 0.0020704 k( 65) = ( 0.4324324 -0.2496650 0.3530796), wk = 0.0020704 k( 66) = ( 0.4391892 -0.2535660 0.3585965), wk = 0.0020704 k( 67) = ( 0.4459459 -0.2574670 0.3641133), wk = 0.0020704 k( 68) = ( 0.4527027 -0.2613680 0.3696302), wk = 0.0020704 k( 69) = ( 0.4594595 -0.2652690 0.3751471), wk = 0.0020704 k( 70) = ( 0.4662162 -0.2691701 0.3806639), wk = 0.0020704 k( 71) = ( 0.4729730 -0.2730711 0.3861808), wk = 0.0020704 k( 72) = ( 0.4797297 -0.2769721 0.3916977), wk = 0.0020704 k( 73) = ( 0.4864865 -0.2808731 0.3972146), wk = 0.0020704 k( 74) = ( 0.4932432 -0.2847741 0.4027314), wk = 0.0020704 k( 75) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020704 k( 76) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020704 k( 77) = ( 0.5000000 -0.2808731 0.4137652), wk = 0.0020704 k( 78) = ( 0.5000000 -0.2730711 0.4192820), wk = 0.0020704 k( 79) = ( 0.5000000 -0.2652690 0.4247989), wk = 0.0020704 k( 80) = ( 0.5000000 -0.2574670 0.4303158), wk = 0.0020704 k( 81) = ( 0.5000000 -0.2496650 0.4358326), wk = 0.0020704 k( 82) = ( 0.5000000 -0.2418630 0.4413495), wk = 0.0020704 k( 83) = ( 0.5000000 -0.2340609 0.4468664), wk = 0.0020704 k( 84) = ( 0.5000000 -0.2262589 0.4523832), wk = 0.0020704 k( 85) = ( 0.5000000 -0.2184569 0.4579001), wk = 0.0020704 k( 86) = ( 0.5000000 -0.2106548 0.4634170), wk = 0.0020704 k( 87) = ( 0.5000000 -0.2028528 0.4689338), wk = 0.0020704 k( 88) = ( 0.5000000 -0.1950508 0.4744507), wk = 0.0020704 k( 89) = ( 0.5000000 -0.1872487 0.4799676), wk = 0.0020704 k( 90) = ( 0.5000000 -0.1794467 0.4854844), wk = 0.0020704 k( 91) = ( 0.5000000 -0.1716447 0.4910013), wk = 0.0020704 k( 92) = ( 0.5000000 -0.1638426 0.4965182), wk = 0.0020704 k( 93) = ( 0.5000000 -0.1560406 0.5020351), wk = 0.0020704 k( 94) = ( 0.5000000 -0.1482386 0.5075519), wk = 0.0020704 k( 95) = ( 0.5000000 -0.1404366 0.5130688), wk = 0.0020704 k( 96) = ( 0.5000000 -0.1326345 0.5185857), wk = 0.0020704 k( 97) = ( 0.5000000 -0.1248325 0.5241025), wk = 0.0020704 k( 98) = ( 0.5000000 -0.1170305 0.5296194), wk = 0.0020704 k( 99) = ( 0.5000000 -0.1092284 0.5351363), wk = 0.0020704 k( 100) = ( 0.5000000 -0.1014264 0.5406531), wk = 0.0020704 k( 101) = ( 0.5000000 -0.0936244 0.5461700), wk = 0.0020704 k( 102) = ( 0.5000000 -0.0858223 0.5516869), wk = 0.0020704 k( 103) = ( 0.5000000 -0.0780203 0.5572037), wk = 0.0020704 k( 104) = ( 0.5000000 -0.0702183 0.5627206), wk = 0.0020704 k( 105) = ( 0.5000000 -0.0624162 0.5682375), wk = 0.0020704 k( 106) = ( 0.5000000 -0.0546142 0.5737544), wk = 0.0020704 k( 107) = ( 0.5000000 -0.0468122 0.5792712), wk = 0.0020704 k( 108) = ( 0.5000000 -0.0390101 0.5847881), wk = 0.0020704 k( 109) = ( 0.5000000 -0.0312081 0.5903050), wk = 0.0020704 k( 110) = ( 0.5000000 -0.0234061 0.5958218), wk = 0.0020704 k( 111) = ( 0.5000000 -0.0156041 0.6013387), wk = 0.0020704 k( 112) = ( 0.5000000 -0.0078020 0.6068556), wk = 0.0020704 k( 113) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0020704 k( 114) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0020704 k( 115) = ( 0.4951923 0.0083272 0.6123724), wk = 0.0020704 k( 116) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0020704 k( 117) = ( 0.4855769 0.0249815 0.6123724), wk = 0.0020704 k( 118) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0020704 k( 119) = ( 0.4759615 0.0416358 0.6123724), wk = 0.0020704 k( 120) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0020704 k( 121) = ( 0.4663462 0.0582902 0.6123724), wk = 0.0020704 k( 122) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0020704 k( 123) = ( 0.4567308 0.0749445 0.6123724), wk = 0.0020704 k( 124) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0020704 k( 125) = ( 0.4471154 0.0915988 0.6123724), wk = 0.0020704 k( 126) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0020704 k( 127) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0020704 k( 128) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0020704 k( 129) = ( 0.4278846 0.1249075 0.6123724), wk = 0.0020704 k( 130) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0020704 k( 131) = ( 0.4182692 0.1415618 0.6123724), wk = 0.0020704 k( 132) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0020704 k( 133) = ( 0.4086538 0.1582162 0.6123724), wk = 0.0020704 k( 134) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0020704 k( 135) = ( 0.3990385 0.1748705 0.6123724), wk = 0.0020704 k( 136) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0020704 k( 137) = ( 0.3894231 0.1915248 0.6123724), wk = 0.0020704 k( 138) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0020704 k( 139) = ( 0.3798077 0.2081792 0.6123724), wk = 0.0020704 k( 140) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020704 k( 141) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020704 k( 142) = ( 0.3701923 0.2137306 0.6045215), wk = 0.0020704 k( 143) = ( 0.3653846 0.2109549 0.5966706), wk = 0.0020704 k( 144) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0020704 k( 145) = ( 0.3557692 0.2054035 0.5809687), wk = 0.0020704 k( 146) = ( 0.3509615 0.2026277 0.5731178), wk = 0.0020704 k( 147) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0020704 k( 148) = ( 0.3413462 0.1970763 0.5574159), wk = 0.0020704 k( 149) = ( 0.3365385 0.1943006 0.5495650), wk = 0.0020704 k( 150) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0020704 k( 151) = ( 0.3269231 0.1887491 0.5338631), wk = 0.0020704 k( 152) = ( 0.3221154 0.1859734 0.5260122), wk = 0.0020704 k( 153) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0020704 k( 154) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0020704 k( 155) = ( 0.3076923 0.1776462 0.5024594), wk = 0.0020704 k( 156) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0020704 k( 157) = ( 0.2980769 0.1720948 0.4867576), wk = 0.0020704 k( 158) = ( 0.2932692 0.1693191 0.4789066), wk = 0.0020704 k( 159) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0020704 k( 160) = ( 0.2836538 0.1637676 0.4632048), wk = 0.0020704 k( 161) = ( 0.2788462 0.1609919 0.4553539), wk = 0.0020704 k( 162) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0020704 k( 163) = ( 0.2692308 0.1554405 0.4396520), wk = 0.0020704 k( 164) = ( 0.2644231 0.1526647 0.4318011), wk = 0.0020704 k( 165) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0020704 k( 166) = ( 0.2548077 0.1471133 0.4160992), wk = 0.0020704 k( 167) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0020704 k( 168) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0020704 k( 169) = ( 0.2403846 0.1387861 0.3925464), wk = 0.0020704 k( 170) = ( 0.2355769 0.1360104 0.3846955), wk = 0.0020704 k( 171) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0020704 k( 172) = ( 0.2259615 0.1304590 0.3689936), wk = 0.0020704 k( 173) = ( 0.2211539 0.1276832 0.3611427), wk = 0.0020704 k( 174) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0020704 k( 175) = ( 0.2115385 0.1221318 0.3454409), wk = 0.0020704 k( 176) = ( 0.2067308 0.1193561 0.3375899), wk = 0.0020704 k( 177) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0020704 k( 178) = ( 0.1971154 0.1138046 0.3218881), wk = 0.0020704 k( 179) = ( 0.1923077 0.1110289 0.3140371), wk = 0.0020704 k( 180) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0020704 k( 181) = ( 0.1826923 0.1054775 0.2983353), wk = 0.0020704 k( 182) = ( 0.1778846 0.1027017 0.2904844), wk = 0.0020704 k( 183) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0020704 k( 184) = ( 0.1682692 0.0971503 0.2747825), wk = 0.0020704 k( 185) = ( 0.1634615 0.0943746 0.2669316), wk = 0.0020704 k( 186) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0020704 k( 187) = ( 0.1538461 0.0888231 0.2512297), wk = 0.0020704 k( 188) = ( 0.1490385 0.0860474 0.2433788), wk = 0.0020704 k( 189) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0020704 k( 190) = ( 0.1394231 0.0804960 0.2276769), wk = 0.0020704 k( 191) = ( 0.1346154 0.0777202 0.2198260), wk = 0.0020704 k( 192) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0020704 k( 193) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0020704 k( 194) = ( 0.1201923 0.0693931 0.1962732), wk = 0.0020704 k( 195) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0020704 k( 196) = ( 0.1105769 0.0638416 0.1805714), wk = 0.0020704 k( 197) = ( 0.1057692 0.0610659 0.1727204), wk = 0.0020704 k( 198) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0020704 k( 199) = ( 0.0961538 0.0555145 0.1570186), wk = 0.0020704 k( 200) = ( 0.0913462 0.0527387 0.1491677), wk = 0.0020704 k( 201) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0020704 k( 202) = ( 0.0817308 0.0471873 0.1334658), wk = 0.0020704 k( 203) = ( 0.0769231 0.0444116 0.1256149), wk = 0.0020704 k( 204) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0020704 k( 205) = ( 0.0673077 0.0388601 0.1099130), wk = 0.0020704 k( 206) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0020704 k( 207) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0020704 k( 208) = ( 0.0528846 0.0305329 0.0863602), wk = 0.0020704 k( 209) = ( 0.0480769 0.0277572 0.0785093), wk = 0.0020704 k( 210) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0020704 k( 211) = ( 0.0384615 0.0222058 0.0628074), wk = 0.0020704 k( 212) = ( 0.0336538 0.0194301 0.0549565), wk = 0.0020704 k( 213) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0020704 k( 214) = ( 0.0240385 0.0138786 0.0392546), wk = 0.0020704 k( 215) = ( 0.0192308 0.0111029 0.0314037), wk = 0.0020704 k( 216) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0020704 k( 217) = ( 0.0096154 0.0055514 0.0157019), wk = 0.0020704 k( 218) = ( 0.0048077 0.0027757 0.0078509), wk = 0.0020704 k( 219) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 220) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 221) = ( 0.0078125 0.0045105 0.0031894), wk = 0.0020704 k( 222) = ( 0.0156250 0.0090211 0.0063789), wk = 0.0020704 k( 223) = ( 0.0234375 0.0135316 0.0095683), wk = 0.0020704 k( 224) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0020704 k( 225) = ( 0.0390625 0.0225527 0.0159472), wk = 0.0020704 k( 226) = ( 0.0468750 0.0270633 0.0191366), wk = 0.0020704 k( 227) = ( 0.0546875 0.0315738 0.0223261), wk = 0.0020704 k( 228) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0020704 k( 229) = ( 0.0703125 0.0405949 0.0287050), wk = 0.0020704 k( 230) = ( 0.0781250 0.0451055 0.0318944), wk = 0.0020704 k( 231) = ( 0.0859375 0.0496160 0.0350838), wk = 0.0020704 k( 232) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0020704 k( 233) = ( 0.1015625 0.0586371 0.0414627), wk = 0.0020704 k( 234) = ( 0.1093750 0.0631477 0.0446522), wk = 0.0020704 k( 235) = ( 0.1171875 0.0676582 0.0478416), wk = 0.0020704 k( 236) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0020704 k( 237) = ( 0.1328125 0.0766793 0.0542205), wk = 0.0020704 k( 238) = ( 0.1406250 0.0811899 0.0574099), wk = 0.0020704 k( 239) = ( 0.1484375 0.0857004 0.0605994), wk = 0.0020704 k( 240) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0020704 k( 241) = ( 0.1640625 0.0947215 0.0669782), wk = 0.0020704 k( 242) = ( 0.1718750 0.0992321 0.0701677), wk = 0.0020704 k( 243) = ( 0.1796875 0.1037426 0.0733571), wk = 0.0020704 k( 244) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0020704 k( 245) = ( 0.1953125 0.1127637 0.0797360), wk = 0.0020704 k( 246) = ( 0.2031250 0.1172743 0.0829254), wk = 0.0020704 k( 247) = ( 0.2109375 0.1217848 0.0861149), wk = 0.0020704 k( 248) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0020704 k( 249) = ( 0.2265625 0.1308059 0.0924938), wk = 0.0020704 k( 250) = ( 0.2343750 0.1353165 0.0956832), wk = 0.0020704 k( 251) = ( 0.2421875 0.1398270 0.0988726), wk = 0.0020704 k( 252) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0020704 k( 253) = ( 0.2578125 0.1488481 0.1052515), wk = 0.0020704 k( 254) = ( 0.2656250 0.1533587 0.1084410), wk = 0.0020704 k( 255) = ( 0.2734375 0.1578692 0.1116304), wk = 0.0020704 k( 256) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0020704 k( 257) = ( 0.2890625 0.1668903 0.1180093), wk = 0.0020704 k( 258) = ( 0.2968750 0.1714009 0.1211987), wk = 0.0020704 k( 259) = ( 0.3046875 0.1759114 0.1243882), wk = 0.0020704 k( 260) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0020704 k( 261) = ( 0.3203125 0.1849325 0.1307670), wk = 0.0020704 k( 262) = ( 0.3281250 0.1894431 0.1339565), wk = 0.0020704 k( 263) = ( 0.3359375 0.1939536 0.1371459), wk = 0.0020704 k( 264) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0020704 k( 265) = ( 0.3515625 0.2029747 0.1435248), wk = 0.0020704 k( 266) = ( 0.3593750 0.2074853 0.1467142), wk = 0.0020704 k( 267) = ( 0.3671875 0.2119958 0.1499037), wk = 0.0020704 k( 268) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0020704 k( 269) = ( 0.3828125 0.2210169 0.1562825), wk = 0.0020704 k( 270) = ( 0.3906250 0.2255274 0.1594720), wk = 0.0020704 k( 271) = ( 0.3984375 0.2300380 0.1626614), wk = 0.0020704 k( 272) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0020704 k( 273) = ( 0.4140625 0.2390591 0.1690403), wk = 0.0020704 k( 274) = ( 0.4218750 0.2435696 0.1722297), wk = 0.0020704 k( 275) = ( 0.4296875 0.2480802 0.1754192), wk = 0.0020704 k( 276) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0020704 k( 277) = ( 0.4453125 0.2571013 0.1817981), wk = 0.0020704 k( 278) = ( 0.4531250 0.2616118 0.1849875), wk = 0.0020704 k( 279) = ( 0.4609375 0.2661224 0.1881769), wk = 0.0020704 k( 280) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0020704 k( 281) = ( 0.4765625 0.2751435 0.1945558), wk = 0.0020704 k( 282) = ( 0.4843750 0.2796540 0.1977453), wk = 0.0020704 k( 283) = ( 0.4921875 0.2841646 0.2009347), wk = 0.0020704 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020704 k( 285) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020704 k( 286) = ( 0.5027778 0.2806564 0.2086602), wk = 0.0020704 k( 287) = ( 0.5055556 0.2726376 0.2131963), wk = 0.0020704 k( 288) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0020704 k( 289) = ( 0.5111111 0.2566001 0.2222685), wk = 0.0020704 k( 290) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0020704 k( 291) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0020704 k( 292) = ( 0.5194444 0.2325439 0.2358768), wk = 0.0020704 k( 293) = ( 0.5222222 0.2245251 0.2404129), wk = 0.0020704 k( 294) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0020704 k( 295) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0020704 k( 296) = ( 0.5305556 0.2004688 0.2540212), wk = 0.0020704 k( 297) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0020704 k( 298) = ( 0.5361111 0.1844313 0.2630933), wk = 0.0020704 k( 299) = ( 0.5388889 0.1764126 0.2676294), wk = 0.0020704 k( 300) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0020704 k( 301) = ( 0.5444444 0.1603751 0.2767016), wk = 0.0020704 k( 302) = ( 0.5472222 0.1523563 0.2812377), wk = 0.0020704 k( 303) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0020704 k( 304) = ( 0.5527778 0.1363188 0.2903099), wk = 0.0020704 k( 305) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0020704 k( 306) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0020704 k( 307) = ( 0.5611111 0.1122626 0.3039182), wk = 0.0020704 k( 308) = ( 0.5638889 0.1042438 0.3084543), wk = 0.0020704 k( 309) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0020704 k( 310) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0020704 k( 311) = ( 0.5722222 0.0801875 0.3220625), wk = 0.0020704 k( 312) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0020704 k( 313) = ( 0.5777778 0.0641500 0.3311347), wk = 0.0020704 k( 314) = ( 0.5805556 0.0561313 0.3356708), wk = 0.0020704 k( 315) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0020704 k( 316) = ( 0.5861111 0.0400938 0.3447430), wk = 0.0020704 k( 317) = ( 0.5888889 0.0320750 0.3492791), wk = 0.0020704 k( 318) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0020704 k( 319) = ( 0.5944444 0.0160375 0.3583513), wk = 0.0020704 k( 320) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0020704 k( 321) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0020704 k( 322) = ( 0.6027778 -0.0080188 0.3719596), wk = 0.0020704 k( 323) = ( 0.6055556 -0.0160375 0.3764956), wk = 0.0020704 k( 324) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0020704 k( 325) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0020704 k( 326) = ( 0.6138889 -0.0400938 0.3901039), wk = 0.0020704 k( 327) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0020704 k( 328) = ( 0.6194444 -0.0561313 0.3991761), wk = 0.0020704 k( 329) = ( 0.6222222 -0.0641500 0.4037122), wk = 0.0020704 k( 330) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020704 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020704 k( 332) = ( 0.6201923 -0.0693931 0.4160992), wk = 0.0020704 k( 333) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0020704 k( 334) = ( 0.6105769 -0.0638416 0.4318011), wk = 0.0020704 k( 335) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0020704 k( 336) = ( 0.6009615 -0.0582902 0.4475029), wk = 0.0020704 k( 337) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0020704 k( 338) = ( 0.5913462 -0.0527387 0.4632048), wk = 0.0020704 k( 339) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0020704 k( 340) = ( 0.5817308 -0.0471873 0.4789066), wk = 0.0020704 k( 341) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0020704 k( 342) = ( 0.5721154 -0.0416358 0.4946085), wk = 0.0020704 k( 343) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0020704 k( 344) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0020704 k( 345) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0020704 k( 346) = ( 0.5528846 -0.0305329 0.5260122), wk = 0.0020704 k( 347) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0020704 k( 348) = ( 0.5432692 -0.0249815 0.5417141), wk = 0.0020704 k( 349) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0020704 k( 350) = ( 0.5336538 -0.0194301 0.5574159), wk = 0.0020704 k( 351) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0020704 k( 352) = ( 0.5240385 -0.0138786 0.5731178), wk = 0.0020704 k( 353) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0020704 k( 354) = ( 0.5144231 -0.0083272 0.5888196), wk = 0.0020704 k( 355) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0020704 k( 356) = ( 0.5048077 -0.0027757 0.6045215), wk = 0.0020704 k( 357) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0020704 k( 358) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0020704 k( 359) = ( 0.5000000 0.0055514 0.6045215), wk = 0.0020704 k( 360) = ( 0.5000000 0.0111029 0.5966706), wk = 0.0020704 k( 361) = ( 0.5000000 0.0166543 0.5888196), wk = 0.0020704 k( 362) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0020704 k( 363) = ( 0.5000000 0.0277572 0.5731178), wk = 0.0020704 k( 364) = ( 0.5000000 0.0333087 0.5652669), wk = 0.0020704 k( 365) = ( 0.5000000 0.0388601 0.5574159), wk = 0.0020704 k( 366) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0020704 k( 367) = ( 0.5000000 0.0499630 0.5417141), wk = 0.0020704 k( 368) = ( 0.5000000 0.0555144 0.5338632), wk = 0.0020704 k( 369) = ( 0.5000000 0.0610659 0.5260122), wk = 0.0020704 k( 370) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0020704 k( 371) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0020704 k( 372) = ( 0.5000000 0.0777202 0.5024594), wk = 0.0020704 k( 373) = ( 0.5000000 0.0832717 0.4946085), wk = 0.0020704 k( 374) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0020704 k( 375) = ( 0.5000000 0.0943746 0.4789066), wk = 0.0020704 k( 376) = ( 0.5000000 0.0999260 0.4710557), wk = 0.0020704 k( 377) = ( 0.5000000 0.1054774 0.4632048), wk = 0.0020704 k( 378) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0020704 k( 379) = ( 0.5000000 0.1165803 0.4475029), wk = 0.0020704 k( 380) = ( 0.5000000 0.1221318 0.4396520), wk = 0.0020704 k( 381) = ( 0.5000000 0.1276832 0.4318011), wk = 0.0020704 k( 382) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0020704 k( 383) = ( 0.5000000 0.1387861 0.4160992), wk = 0.0020704 k( 384) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0020704 k( 385) = ( 0.5000000 0.1498890 0.4003974), wk = 0.0020704 k( 386) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0020704 k( 387) = ( 0.5000000 0.1609919 0.3846955), wk = 0.0020704 k( 388) = ( 0.5000000 0.1665433 0.3768446), wk = 0.0020704 k( 389) = ( 0.5000000 0.1720948 0.3689936), wk = 0.0020704 k( 390) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0020704 k( 391) = ( 0.5000000 0.1831977 0.3532918), wk = 0.0020704 k( 392) = ( 0.5000000 0.1887491 0.3454409), wk = 0.0020704 k( 393) = ( 0.5000000 0.1943006 0.3375899), wk = 0.0020704 k( 394) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0020704 k( 395) = ( 0.5000000 0.2054035 0.3218881), wk = 0.0020704 k( 396) = ( 0.5000000 0.2109549 0.3140371), wk = 0.0020704 k( 397) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0020704 k( 398) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0020704 k( 399) = ( 0.5000000 0.2276092 0.2904844), wk = 0.0020704 k( 400) = ( 0.5000000 0.2331607 0.2826334), wk = 0.0020704 k( 401) = ( 0.5000000 0.2387121 0.2747825), wk = 0.0020704 k( 402) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0020704 k( 403) = ( 0.5000000 0.2498150 0.2590807), wk = 0.0020704 k( 404) = ( 0.5000000 0.2553665 0.2512297), wk = 0.0020704 k( 405) = ( 0.5000000 0.2609179 0.2433788), wk = 0.0020704 k( 406) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0020704 k( 407) = ( 0.5000000 0.2720208 0.2276769), wk = 0.0020704 k( 408) = ( 0.5000000 0.2775723 0.2198260), wk = 0.0020704 k( 409) = ( 0.5000000 0.2831237 0.2119751), wk = 0.0020704 k( 410) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020704 k( 411) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020704 k( 412) = ( 0.4972222 0.2870714 0.2131963), wk = 0.0020704 k( 413) = ( 0.4944444 0.2854676 0.2222685), wk = 0.0020704 k( 414) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0020704 k( 415) = ( 0.4888889 0.2822601 0.2404129), wk = 0.0020704 k( 416) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0020704 k( 417) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0020704 k( 418) = ( 0.4805556 0.2774489 0.2676294), wk = 0.0020704 k( 419) = ( 0.4777778 0.2758451 0.2767016), wk = 0.0020704 k( 420) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0020704 k( 421) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0020704 k( 422) = ( 0.4694444 0.2710339 0.3039182), wk = 0.0020704 k( 423) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0020704 k( 424) = ( 0.4638889 0.2678264 0.3220625), wk = 0.0020704 k( 425) = ( 0.4611111 0.2662226 0.3311347), wk = 0.0020704 k( 426) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0020704 k( 427) = ( 0.4555556 0.2630151 0.3492791), wk = 0.0020704 k( 428) = ( 0.4527778 0.2614114 0.3583513), wk = 0.0020704 k( 429) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0020704 k( 430) = ( 0.4472222 0.2582039 0.3764957), wk = 0.0020704 k( 431) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0020704 k( 432) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0020704 k( 433) = ( 0.4388889 0.2533926 0.4037122), wk = 0.0020704 k( 434) = ( 0.4361111 0.2517889 0.4127844), wk = 0.0020704 k( 435) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0020704 k( 436) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0020704 k( 437) = ( 0.4277778 0.2469776 0.4400009), wk = 0.0020704 k( 438) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0020704 k( 439) = ( 0.4222222 0.2437701 0.4581453), wk = 0.0020704 k( 440) = ( 0.4194444 0.2421664 0.4672175), wk = 0.0020704 k( 441) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0020704 k( 442) = ( 0.4138889 0.2389589 0.4853619), wk = 0.0020704 k( 443) = ( 0.4111111 0.2373551 0.4944340), wk = 0.0020704 k( 444) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0020704 k( 445) = ( 0.4055556 0.2341476 0.5125784), wk = 0.0020704 k( 446) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0020704 k( 447) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0020704 k( 448) = ( 0.3972222 0.2293364 0.5397950), wk = 0.0020704 k( 449) = ( 0.3944444 0.2277326 0.5488671), wk = 0.0020704 k( 450) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0020704 k( 451) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0020704 k( 452) = ( 0.3861111 0.2229214 0.5760837), wk = 0.0020704 k( 453) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0020704 k( 454) = ( 0.3805556 0.2197139 0.5942281), wk = 0.0020704 k( 455) = ( 0.3777778 0.2181101 0.6033002), wk = 0.0020704 k( 456) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020704 k( 457) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020704 k( 458) = ( 0.6201923 -0.0804959 0.4082483), wk = 0.0020704 k( 459) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0020704 k( 460) = ( 0.6105769 -0.0971503 0.4082483), wk = 0.0020704 k( 461) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0020704 k( 462) = ( 0.6009615 -0.1138046 0.4082483), wk = 0.0020704 k( 463) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0020704 k( 464) = ( 0.5913462 -0.1304590 0.4082483), wk = 0.0020704 k( 465) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0020704 k( 466) = ( 0.5817308 -0.1471133 0.4082483), wk = 0.0020704 k( 467) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0020704 k( 468) = ( 0.5721154 -0.1637676 0.4082483), wk = 0.0020704 k( 469) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0020704 k( 470) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0020704 k( 471) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0020704 k( 472) = ( 0.5528846 -0.1970763 0.4082483), wk = 0.0020704 k( 473) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0020704 k( 474) = ( 0.5432692 -0.2137306 0.4082483), wk = 0.0020704 k( 475) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0020704 k( 476) = ( 0.5336538 -0.2303850 0.4082483), wk = 0.0020704 k( 477) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0020704 k( 478) = ( 0.5240385 -0.2470393 0.4082483), wk = 0.0020704 k( 479) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0020704 k( 480) = ( 0.5144231 -0.2636936 0.4082483), wk = 0.0020704 k( 481) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0020704 k( 482) = ( 0.5048077 -0.2803480 0.4082483), wk = 0.0020704 k( 483) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020704 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 2) = ( 0.0067568 -0.0000000 0.0067568), wk = 0.0020704 k( 3) = ( 0.0135135 -0.0000000 0.0135135), wk = 0.0020704 k( 4) = ( 0.0202703 -0.0000000 0.0202703), wk = 0.0020704 k( 5) = ( 0.0270270 -0.0000000 0.0270270), wk = 0.0020704 k( 6) = ( 0.0337838 0.0000000 0.0337838), wk = 0.0020704 k( 7) = ( 0.0405405 -0.0000000 0.0405405), wk = 0.0020704 k( 8) = ( 0.0472973 -0.0000000 0.0472973), wk = 0.0020704 k( 9) = ( 0.0540540 -0.0000000 0.0540541), wk = 0.0020704 k( 10) = ( 0.0608108 -0.0000000 0.0608108), wk = 0.0020704 k( 11) = ( 0.0675676 0.0000000 0.0675676), wk = 0.0020704 k( 12) = ( 0.0743243 0.0000000 0.0743243), wk = 0.0020704 k( 13) = ( 0.0810811 -0.0000000 0.0810811), wk = 0.0020704 k( 14) = ( 0.0878378 0.0000000 0.0878378), wk = 0.0020704 k( 15) = ( 0.0945946 -0.0000000 0.0945946), wk = 0.0020704 k( 16) = ( 0.1013514 -0.0000000 0.1013514), wk = 0.0020704 k( 17) = ( 0.1081081 -0.0000000 0.1081081), wk = 0.0020704 k( 18) = ( 0.1148649 -0.0000000 0.1148649), wk = 0.0020704 k( 19) = ( 0.1216216 -0.0000000 0.1216216), wk = 0.0020704 k( 20) = ( 0.1283784 0.0000000 0.1283784), wk = 0.0020704 k( 21) = ( 0.1351351 0.0000000 0.1351351), wk = 0.0020704 k( 22) = ( 0.1418919 0.0000000 0.1418919), wk = 0.0020704 k( 23) = ( 0.1486486 0.0000000 0.1486486), wk = 0.0020704 k( 24) = ( 0.1554054 -0.0000000 0.1554054), wk = 0.0020704 k( 25) = ( 0.1621622 -0.0000000 0.1621622), wk = 0.0020704 k( 26) = ( 0.1689189 -0.0000000 0.1689189), wk = 0.0020704 k( 27) = ( 0.1756757 0.0000000 0.1756757), wk = 0.0020704 k( 28) = ( 0.1824324 0.0000000 0.1824324), wk = 0.0020704 k( 29) = ( 0.1891892 -0.0000000 0.1891892), wk = 0.0020704 k( 30) = ( 0.1959460 -0.0000000 0.1959460), wk = 0.0020704 k( 31) = ( 0.2027027 -0.0000000 0.2027027), wk = 0.0020704 k( 32) = ( 0.2094595 -0.0000000 0.2094595), wk = 0.0020704 k( 33) = ( 0.2162162 -0.0000000 0.2162162), wk = 0.0020704 k( 34) = ( 0.2229730 -0.0000000 0.2229730), wk = 0.0020704 k( 35) = ( 0.2297297 -0.0000000 0.2297297), wk = 0.0020704 k( 36) = ( 0.2364865 -0.0000000 0.2364865), wk = 0.0020704 k( 37) = ( 0.2432432 -0.0000000 0.2432432), wk = 0.0020704 k( 38) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0020704 k( 39) = ( 0.2567568 0.0000000 0.2567568), wk = 0.0020704 k( 40) = ( 0.2635135 0.0000000 0.2635135), wk = 0.0020704 k( 41) = ( 0.2702703 -0.0000000 0.2702703), wk = 0.0020704 k( 42) = ( 0.2770270 0.0000000 0.2770270), wk = 0.0020704 k( 43) = ( 0.2837838 0.0000000 0.2837838), wk = 0.0020704 k( 44) = ( 0.2905405 -0.0000000 0.2905405), wk = 0.0020704 k( 45) = ( 0.2972973 0.0000000 0.2972973), wk = 0.0020704 k( 46) = ( 0.3040541 0.0000000 0.3040541), wk = 0.0020704 k( 47) = ( 0.3108108 0.0000000 0.3108108), wk = 0.0020704 k( 48) = ( 0.3175676 -0.0000000 0.3175676), wk = 0.0020704 k( 49) = ( 0.3243243 -0.0000000 0.3243243), wk = 0.0020704 k( 50) = ( 0.3310811 0.0000000 0.3310811), wk = 0.0020704 k( 51) = ( 0.3378378 -0.0000000 0.3378378), wk = 0.0020704 k( 52) = ( 0.3445946 -0.0000000 0.3445946), wk = 0.0020704 k( 53) = ( 0.3513514 -0.0000000 0.3513514), wk = 0.0020704 k( 54) = ( 0.3581081 0.0000000 0.3581081), wk = 0.0020704 k( 55) = ( 0.3648649 0.0000000 0.3648649), wk = 0.0020704 k( 56) = ( 0.3716216 -0.0000000 0.3716216), wk = 0.0020704 k( 57) = ( 0.3783784 -0.0000000 0.3783784), wk = 0.0020704 k( 58) = ( 0.3851351 -0.0000000 0.3851351), wk = 0.0020704 k( 59) = ( 0.3918919 -0.0000000 0.3918919), wk = 0.0020704 k( 60) = ( 0.3986486 -0.0000000 0.3986486), wk = 0.0020704 k( 61) = ( 0.4054054 -0.0000000 0.4054054), wk = 0.0020704 k( 62) = ( 0.4121622 -0.0000000 0.4121622), wk = 0.0020704 k( 63) = ( 0.4189189 -0.0000000 0.4189189), wk = 0.0020704 k( 64) = ( 0.4256757 -0.0000000 0.4256757), wk = 0.0020704 k( 65) = ( 0.4324324 -0.0000000 0.4324324), wk = 0.0020704 k( 66) = ( 0.4391892 -0.0000000 0.4391892), wk = 0.0020704 k( 67) = ( 0.4459459 -0.0000000 0.4459460), wk = 0.0020704 k( 68) = ( 0.4527027 -0.0000000 0.4527027), wk = 0.0020704 k( 69) = ( 0.4594595 -0.0000000 0.4594595), wk = 0.0020704 k( 70) = ( 0.4662162 -0.0000000 0.4662162), wk = 0.0020704 k( 71) = ( 0.4729730 -0.0000000 0.4729730), wk = 0.0020704 k( 72) = ( 0.4797297 -0.0000000 0.4797297), wk = 0.0020704 k( 73) = ( 0.4864865 -0.0000000 0.4864865), wk = 0.0020704 k( 74) = ( 0.4932432 -0.0000000 0.4932432), wk = 0.0020704 k( 75) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020704 k( 76) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020704 k( 77) = ( 0.5000000 0.0067568 0.5067568), wk = 0.0020704 k( 78) = ( 0.5000000 0.0135135 0.5135135), wk = 0.0020704 k( 79) = ( 0.5000000 0.0202703 0.5202703), wk = 0.0020704 k( 80) = ( 0.5000000 0.0270270 0.5270270), wk = 0.0020704 k( 81) = ( 0.5000000 0.0337838 0.5337838), wk = 0.0020704 k( 82) = ( 0.5000000 0.0405405 0.5405405), wk = 0.0020704 k( 83) = ( 0.5000000 0.0472973 0.5472973), wk = 0.0020704 k( 84) = ( 0.5000000 0.0540540 0.5540540), wk = 0.0020704 k( 85) = ( 0.5000000 0.0608108 0.5608108), wk = 0.0020704 k( 86) = ( 0.5000000 0.0675676 0.5675676), wk = 0.0020704 k( 87) = ( 0.5000000 0.0743243 0.5743243), wk = 0.0020704 k( 88) = ( 0.5000000 0.0810811 0.5810811), wk = 0.0020704 k( 89) = ( 0.5000000 0.0878378 0.5878378), wk = 0.0020704 k( 90) = ( 0.5000000 0.0945946 0.5945946), wk = 0.0020704 k( 91) = ( 0.5000000 0.1013514 0.6013513), wk = 0.0020704 k( 92) = ( 0.5000000 0.1081081 0.6081081), wk = 0.0020704 k( 93) = ( 0.5000000 0.1148649 0.6148649), wk = 0.0020704 k( 94) = ( 0.5000000 0.1216216 0.6216216), wk = 0.0020704 k( 95) = ( 0.5000000 0.1283784 0.6283784), wk = 0.0020704 k( 96) = ( 0.5000000 0.1351351 0.6351351), wk = 0.0020704 k( 97) = ( 0.5000000 0.1418919 0.6418919), wk = 0.0020704 k( 98) = ( 0.5000000 0.1486486 0.6486487), wk = 0.0020704 k( 99) = ( 0.5000000 0.1554054 0.6554054), wk = 0.0020704 k( 100) = ( 0.5000000 0.1621622 0.6621622), wk = 0.0020704 k( 101) = ( 0.5000000 0.1689189 0.6689189), wk = 0.0020704 k( 102) = ( 0.5000000 0.1756757 0.6756757), wk = 0.0020704 k( 103) = ( 0.5000000 0.1824324 0.6824324), wk = 0.0020704 k( 104) = ( 0.5000000 0.1891892 0.6891892), wk = 0.0020704 k( 105) = ( 0.5000000 0.1959460 0.6959460), wk = 0.0020704 k( 106) = ( 0.5000000 0.2027027 0.7027027), wk = 0.0020704 k( 107) = ( 0.5000000 0.2094595 0.7094595), wk = 0.0020704 k( 108) = ( 0.5000000 0.2162162 0.7162162), wk = 0.0020704 k( 109) = ( 0.5000000 0.2229730 0.7229730), wk = 0.0020704 k( 110) = ( 0.5000000 0.2297297 0.7297297), wk = 0.0020704 k( 111) = ( 0.5000000 0.2364865 0.7364865), wk = 0.0020704 k( 112) = ( 0.5000000 0.2432432 0.7432432), wk = 0.0020704 k( 113) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020704 k( 114) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020704 k( 115) = ( 0.4951923 0.2548077 0.7500000), wk = 0.0020704 k( 116) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0020704 k( 117) = ( 0.4855769 0.2644231 0.7500000), wk = 0.0020704 k( 118) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0020704 k( 119) = ( 0.4759615 0.2740385 0.7500000), wk = 0.0020704 k( 120) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0020704 k( 121) = ( 0.4663462 0.2836538 0.7500000), wk = 0.0020704 k( 122) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0020704 k( 123) = ( 0.4567308 0.2932692 0.7500000), wk = 0.0020704 k( 124) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0020704 k( 125) = ( 0.4471154 0.3028846 0.7500000), wk = 0.0020704 k( 126) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0020704 k( 127) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0020704 k( 128) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0020704 k( 129) = ( 0.4278846 0.3221154 0.7500000), wk = 0.0020704 k( 130) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0020704 k( 131) = ( 0.4182692 0.3317308 0.7500000), wk = 0.0020704 k( 132) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0020704 k( 133) = ( 0.4086538 0.3413462 0.7500000), wk = 0.0020704 k( 134) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0020704 k( 135) = ( 0.3990385 0.3509615 0.7500000), wk = 0.0020704 k( 136) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0020704 k( 137) = ( 0.3894231 0.3605769 0.7500000), wk = 0.0020704 k( 138) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0020704 k( 139) = ( 0.3798077 0.3701923 0.7500000), wk = 0.0020704 k( 140) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020704 k( 141) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020704 k( 142) = ( 0.3701923 0.3701923 0.7403846), wk = 0.0020704 k( 143) = ( 0.3653846 0.3653846 0.7307692), wk = 0.0020704 k( 144) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0020704 k( 145) = ( 0.3557692 0.3557692 0.7115385), wk = 0.0020704 k( 146) = ( 0.3509615 0.3509615 0.7019231), wk = 0.0020704 k( 147) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0020704 k( 148) = ( 0.3413462 0.3413462 0.6826923), wk = 0.0020704 k( 149) = ( 0.3365385 0.3365385 0.6730769), wk = 0.0020704 k( 150) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0020704 k( 151) = ( 0.3269231 0.3269231 0.6538462), wk = 0.0020704 k( 152) = ( 0.3221154 0.3221154 0.6442308), wk = 0.0020704 k( 153) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0020704 k( 154) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0020704 k( 155) = ( 0.3076923 0.3076923 0.6153846), wk = 0.0020704 k( 156) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0020704 k( 157) = ( 0.2980769 0.2980769 0.5961539), wk = 0.0020704 k( 158) = ( 0.2932692 0.2932692 0.5865385), wk = 0.0020704 k( 159) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0020704 k( 160) = ( 0.2836538 0.2836539 0.5673077), wk = 0.0020704 k( 161) = ( 0.2788462 0.2788462 0.5576923), wk = 0.0020704 k( 162) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0020704 k( 163) = ( 0.2692308 0.2692308 0.5384615), wk = 0.0020704 k( 164) = ( 0.2644231 0.2644231 0.5288462), wk = 0.0020704 k( 165) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0020704 k( 166) = ( 0.2548077 0.2548077 0.5096154), wk = 0.0020704 k( 167) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0020704 k( 168) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0020704 k( 169) = ( 0.2403846 0.2403846 0.4807692), wk = 0.0020704 k( 170) = ( 0.2355769 0.2355769 0.4711538), wk = 0.0020704 k( 171) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0020704 k( 172) = ( 0.2259615 0.2259615 0.4519231), wk = 0.0020704 k( 173) = ( 0.2211539 0.2211539 0.4423077), wk = 0.0020704 k( 174) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0020704 k( 175) = ( 0.2115385 0.2115385 0.4230769), wk = 0.0020704 k( 176) = ( 0.2067308 0.2067308 0.4134615), wk = 0.0020704 k( 177) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0020704 k( 178) = ( 0.1971154 0.1971154 0.3942308), wk = 0.0020704 k( 179) = ( 0.1923077 0.1923077 0.3846154), wk = 0.0020704 k( 180) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0020704 k( 181) = ( 0.1826923 0.1826923 0.3653846), wk = 0.0020704 k( 182) = ( 0.1778846 0.1778846 0.3557692), wk = 0.0020704 k( 183) = ( 0.1730769 0.1730769 0.3461539), wk = 0.0020704 k( 184) = ( 0.1682692 0.1682692 0.3365385), wk = 0.0020704 k( 185) = ( 0.1634615 0.1634615 0.3269231), wk = 0.0020704 k( 186) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0020704 k( 187) = ( 0.1538461 0.1538461 0.3076923), wk = 0.0020704 k( 188) = ( 0.1490385 0.1490385 0.2980769), wk = 0.0020704 k( 189) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0020704 k( 190) = ( 0.1394231 0.1394231 0.2788462), wk = 0.0020704 k( 191) = ( 0.1346154 0.1346154 0.2692308), wk = 0.0020704 k( 192) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0020704 k( 193) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0020704 k( 194) = ( 0.1201923 0.1201923 0.2403846), wk = 0.0020704 k( 195) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0020704 k( 196) = ( 0.1105769 0.1105769 0.2211539), wk = 0.0020704 k( 197) = ( 0.1057692 0.1057692 0.2115385), wk = 0.0020704 k( 198) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0020704 k( 199) = ( 0.0961538 0.0961538 0.1923077), wk = 0.0020704 k( 200) = ( 0.0913462 0.0913462 0.1826923), wk = 0.0020704 k( 201) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0020704 k( 202) = ( 0.0817308 0.0817308 0.1634615), wk = 0.0020704 k( 203) = ( 0.0769231 0.0769231 0.1538461), wk = 0.0020704 k( 204) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0020704 k( 205) = ( 0.0673077 0.0673077 0.1346154), wk = 0.0020704 k( 206) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0020704 k( 207) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0020704 k( 208) = ( 0.0528846 0.0528846 0.1057692), wk = 0.0020704 k( 209) = ( 0.0480769 0.0480769 0.0961539), wk = 0.0020704 k( 210) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0020704 k( 211) = ( 0.0384615 0.0384615 0.0769231), wk = 0.0020704 k( 212) = ( 0.0336538 0.0336538 0.0673077), wk = 0.0020704 k( 213) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0020704 k( 214) = ( 0.0240385 0.0240385 0.0480769), wk = 0.0020704 k( 215) = ( 0.0192308 0.0192308 0.0384615), wk = 0.0020704 k( 216) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0020704 k( 217) = ( 0.0096154 0.0096154 0.0192308), wk = 0.0020704 k( 218) = ( 0.0048077 0.0048077 0.0096154), wk = 0.0020704 k( 219) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 220) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020704 k( 221) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0020704 k( 222) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0020704 k( 223) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0020704 k( 224) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0020704 k( 225) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0020704 k( 226) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0020704 k( 227) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0020704 k( 228) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0020704 k( 229) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0020704 k( 230) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0020704 k( 231) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0020704 k( 232) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0020704 k( 233) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0020704 k( 234) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0020704 k( 235) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0020704 k( 236) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0020704 k( 237) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0020704 k( 238) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0020704 k( 239) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0020704 k( 240) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0020704 k( 241) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0020704 k( 242) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0020704 k( 243) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0020704 k( 244) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0020704 k( 245) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0020704 k( 246) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0020704 k( 247) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0020704 k( 248) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0020704 k( 249) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0020704 k( 250) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0020704 k( 251) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0020704 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0020704 k( 253) = ( 0.2578125 0.2578125 0.2578125), wk = 0.0020704 k( 254) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0020704 k( 255) = ( 0.2734375 0.2734375 0.2734375), wk = 0.0020704 k( 256) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0020704 k( 257) = ( 0.2890625 0.2890625 0.2890625), wk = 0.0020704 k( 258) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0020704 k( 259) = ( 0.3046875 0.3046875 0.3046875), wk = 0.0020704 k( 260) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0020704 k( 261) = ( 0.3203125 0.3203125 0.3203125), wk = 0.0020704 k( 262) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0020704 k( 263) = ( 0.3359375 0.3359375 0.3359375), wk = 0.0020704 k( 264) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0020704 k( 265) = ( 0.3515625 0.3515625 0.3515625), wk = 0.0020704 k( 266) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0020704 k( 267) = ( 0.3671875 0.3671875 0.3671875), wk = 0.0020704 k( 268) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0020704 k( 269) = ( 0.3828125 0.3828125 0.3828125), wk = 0.0020704 k( 270) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0020704 k( 271) = ( 0.3984375 0.3984375 0.3984375), wk = 0.0020704 k( 272) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0020704 k( 273) = ( 0.4140625 0.4140625 0.4140625), wk = 0.0020704 k( 274) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0020704 k( 275) = ( 0.4296875 0.4296875 0.4296875), wk = 0.0020704 k( 276) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0020704 k( 277) = ( 0.4453125 0.4453125 0.4453125), wk = 0.0020704 k( 278) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0020704 k( 279) = ( 0.4609375 0.4609375 0.4609375), wk = 0.0020704 k( 280) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0020704 k( 281) = ( 0.4765625 0.4765625 0.4765625), wk = 0.0020704 k( 282) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0020704 k( 283) = ( 0.4921875 0.4921875 0.4921875), wk = 0.0020704 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020704 k( 285) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020704 k( 286) = ( 0.5027778 0.4944444 0.5027778), wk = 0.0020704 k( 287) = ( 0.5055556 0.4888889 0.5055556), wk = 0.0020704 k( 288) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0020704 k( 289) = ( 0.5111111 0.4777778 0.5111111), wk = 0.0020704 k( 290) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0020704 k( 291) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0020704 k( 292) = ( 0.5194444 0.4611111 0.5194444), wk = 0.0020704 k( 293) = ( 0.5222222 0.4555556 0.5222222), wk = 0.0020704 k( 294) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0020704 k( 295) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0020704 k( 296) = ( 0.5305556 0.4388889 0.5305556), wk = 0.0020704 k( 297) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0020704 k( 298) = ( 0.5361111 0.4277778 0.5361111), wk = 0.0020704 k( 299) = ( 0.5388889 0.4222222 0.5388889), wk = 0.0020704 k( 300) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0020704 k( 301) = ( 0.5444444 0.4111111 0.5444444), wk = 0.0020704 k( 302) = ( 0.5472222 0.4055556 0.5472222), wk = 0.0020704 k( 303) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0020704 k( 304) = ( 0.5527778 0.3944444 0.5527778), wk = 0.0020704 k( 305) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0020704 k( 306) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0020704 k( 307) = ( 0.5611111 0.3777778 0.5611111), wk = 0.0020704 k( 308) = ( 0.5638889 0.3722222 0.5638889), wk = 0.0020704 k( 309) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0020704 k( 310) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0020704 k( 311) = ( 0.5722222 0.3555556 0.5722222), wk = 0.0020704 k( 312) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0020704 k( 313) = ( 0.5777778 0.3444444 0.5777778), wk = 0.0020704 k( 314) = ( 0.5805556 0.3388889 0.5805556), wk = 0.0020704 k( 315) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0020704 k( 316) = ( 0.5861111 0.3277778 0.5861111), wk = 0.0020704 k( 317) = ( 0.5888889 0.3222222 0.5888889), wk = 0.0020704 k( 318) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0020704 k( 319) = ( 0.5944444 0.3111111 0.5944444), wk = 0.0020704 k( 320) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0020704 k( 321) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0020704 k( 322) = ( 0.6027778 0.2944444 0.6027778), wk = 0.0020704 k( 323) = ( 0.6055556 0.2888889 0.6055556), wk = 0.0020704 k( 324) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0020704 k( 325) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0020704 k( 326) = ( 0.6138889 0.2722222 0.6138889), wk = 0.0020704 k( 327) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0020704 k( 328) = ( 0.6194444 0.2611111 0.6194444), wk = 0.0020704 k( 329) = ( 0.6222222 0.2555556 0.6222222), wk = 0.0020704 k( 330) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020704 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020704 k( 332) = ( 0.6201923 0.2500000 0.6298077), wk = 0.0020704 k( 333) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0020704 k( 334) = ( 0.6105769 0.2500000 0.6394231), wk = 0.0020704 k( 335) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0020704 k( 336) = ( 0.6009615 0.2500000 0.6490385), wk = 0.0020704 k( 337) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0020704 k( 338) = ( 0.5913462 0.2500000 0.6586539), wk = 0.0020704 k( 339) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0020704 k( 340) = ( 0.5817308 0.2500000 0.6682692), wk = 0.0020704 k( 341) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0020704 k( 342) = ( 0.5721154 0.2500000 0.6778846), wk = 0.0020704 k( 343) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0020704 k( 344) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0020704 k( 345) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0020704 k( 346) = ( 0.5528846 0.2500000 0.6971154), wk = 0.0020704 k( 347) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0020704 k( 348) = ( 0.5432692 0.2500000 0.7067308), wk = 0.0020704 k( 349) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0020704 k( 350) = ( 0.5336538 0.2500000 0.7163462), wk = 0.0020704 k( 351) = ( 0.5288462 0.2500000 0.7211539), wk = 0.0020704 k( 352) = ( 0.5240385 0.2500000 0.7259615), wk = 0.0020704 k( 353) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0020704 k( 354) = ( 0.5144231 0.2500000 0.7355769), wk = 0.0020704 k( 355) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0020704 k( 356) = ( 0.5048077 0.2500000 0.7451923), wk = 0.0020704 k( 357) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020704 k( 358) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020704 k( 359) = ( 0.5000000 0.2548077 0.7451923), wk = 0.0020704 k( 360) = ( 0.5000000 0.2596154 0.7403846), wk = 0.0020704 k( 361) = ( 0.5000000 0.2644231 0.7355769), wk = 0.0020704 k( 362) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0020704 k( 363) = ( 0.5000000 0.2740385 0.7259615), wk = 0.0020704 k( 364) = ( 0.5000000 0.2788462 0.7211539), wk = 0.0020704 k( 365) = ( 0.5000000 0.2836538 0.7163462), wk = 0.0020704 k( 366) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0020704 k( 367) = ( 0.5000000 0.2932692 0.7067308), wk = 0.0020704 k( 368) = ( 0.5000000 0.2980769 0.7019231), wk = 0.0020704 k( 369) = ( 0.5000000 0.3028846 0.6971154), wk = 0.0020704 k( 370) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0020704 k( 371) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0020704 k( 372) = ( 0.5000000 0.3173077 0.6826923), wk = 0.0020704 k( 373) = ( 0.5000000 0.3221154 0.6778846), wk = 0.0020704 k( 374) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0020704 k( 375) = ( 0.5000000 0.3317308 0.6682692), wk = 0.0020704 k( 376) = ( 0.5000000 0.3365385 0.6634615), wk = 0.0020704 k( 377) = ( 0.5000000 0.3413462 0.6586539), wk = 0.0020704 k( 378) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0020704 k( 379) = ( 0.5000000 0.3509615 0.6490385), wk = 0.0020704 k( 380) = ( 0.5000000 0.3557692 0.6442308), wk = 0.0020704 k( 381) = ( 0.5000000 0.3605769 0.6394231), wk = 0.0020704 k( 382) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0020704 k( 383) = ( 0.5000000 0.3701923 0.6298077), wk = 0.0020704 k( 384) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0020704 k( 385) = ( 0.5000000 0.3798077 0.6201923), wk = 0.0020704 k( 386) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0020704 k( 387) = ( 0.5000000 0.3894231 0.6105769), wk = 0.0020704 k( 388) = ( 0.5000000 0.3942308 0.6057692), wk = 0.0020704 k( 389) = ( 0.5000000 0.3990385 0.6009615), wk = 0.0020704 k( 390) = ( 0.5000000 0.4038462 0.5961539), wk = 0.0020704 k( 391) = ( 0.5000000 0.4086538 0.5913462), wk = 0.0020704 k( 392) = ( 0.5000000 0.4134615 0.5865385), wk = 0.0020704 k( 393) = ( 0.5000000 0.4182692 0.5817308), wk = 0.0020704 k( 394) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0020704 k( 395) = ( 0.5000000 0.4278846 0.5721154), wk = 0.0020704 k( 396) = ( 0.5000000 0.4326923 0.5673077), wk = 0.0020704 k( 397) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0020704 k( 398) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0020704 k( 399) = ( 0.5000000 0.4471154 0.5528846), wk = 0.0020704 k( 400) = ( 0.5000000 0.4519231 0.5480769), wk = 0.0020704 k( 401) = ( 0.5000000 0.4567308 0.5432692), wk = 0.0020704 k( 402) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0020704 k( 403) = ( 0.5000000 0.4663462 0.5336538), wk = 0.0020704 k( 404) = ( 0.5000000 0.4711538 0.5288462), wk = 0.0020704 k( 405) = ( 0.5000000 0.4759615 0.5240385), wk = 0.0020704 k( 406) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0020704 k( 407) = ( 0.5000000 0.4855769 0.5144231), wk = 0.0020704 k( 408) = ( 0.5000000 0.4903846 0.5096154), wk = 0.0020704 k( 409) = ( 0.5000000 0.4951923 0.5048077), wk = 0.0020704 k( 410) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020704 k( 411) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020704 k( 412) = ( 0.4972222 0.4972222 0.5055556), wk = 0.0020704 k( 413) = ( 0.4944444 0.4944444 0.5111111), wk = 0.0020704 k( 414) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0020704 k( 415) = ( 0.4888889 0.4888889 0.5222222), wk = 0.0020704 k( 416) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0020704 k( 417) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0020704 k( 418) = ( 0.4805556 0.4805556 0.5388889), wk = 0.0020704 k( 419) = ( 0.4777778 0.4777778 0.5444444), wk = 0.0020704 k( 420) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0020704 k( 421) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0020704 k( 422) = ( 0.4694444 0.4694444 0.5611111), wk = 0.0020704 k( 423) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0020704 k( 424) = ( 0.4638889 0.4638889 0.5722222), wk = 0.0020704 k( 425) = ( 0.4611111 0.4611111 0.5777778), wk = 0.0020704 k( 426) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0020704 k( 427) = ( 0.4555556 0.4555556 0.5888889), wk = 0.0020704 k( 428) = ( 0.4527778 0.4527778 0.5944444), wk = 0.0020704 k( 429) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0020704 k( 430) = ( 0.4472222 0.4472222 0.6055556), wk = 0.0020704 k( 431) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0020704 k( 432) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0020704 k( 433) = ( 0.4388889 0.4388889 0.6222222), wk = 0.0020704 k( 434) = ( 0.4361111 0.4361111 0.6277778), wk = 0.0020704 k( 435) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0020704 k( 436) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0020704 k( 437) = ( 0.4277778 0.4277778 0.6444444), wk = 0.0020704 k( 438) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0020704 k( 439) = ( 0.4222222 0.4222222 0.6555556), wk = 0.0020704 k( 440) = ( 0.4194444 0.4194444 0.6611111), wk = 0.0020704 k( 441) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0020704 k( 442) = ( 0.4138889 0.4138889 0.6722222), wk = 0.0020704 k( 443) = ( 0.4111111 0.4111111 0.6777778), wk = 0.0020704 k( 444) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0020704 k( 445) = ( 0.4055556 0.4055556 0.6888889), wk = 0.0020704 k( 446) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0020704 k( 447) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0020704 k( 448) = ( 0.3972222 0.3972222 0.7055556), wk = 0.0020704 k( 449) = ( 0.3944444 0.3944444 0.7111111), wk = 0.0020704 k( 450) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0020704 k( 451) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0020704 k( 452) = ( 0.3861111 0.3861111 0.7277778), wk = 0.0020704 k( 453) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0020704 k( 454) = ( 0.3805556 0.3805556 0.7388889), wk = 0.0020704 k( 455) = ( 0.3777778 0.3777778 0.7444444), wk = 0.0020704 k( 456) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020704 k( 457) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020704 k( 458) = ( 0.6201923 0.2403846 0.6201923), wk = 0.0020704 k( 459) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0020704 k( 460) = ( 0.6105769 0.2211538 0.6105769), wk = 0.0020704 k( 461) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0020704 k( 462) = ( 0.6009615 0.2019231 0.6009615), wk = 0.0020704 k( 463) = ( 0.5961538 0.1923077 0.5961539), wk = 0.0020704 k( 464) = ( 0.5913462 0.1826923 0.5913462), wk = 0.0020704 k( 465) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0020704 k( 466) = ( 0.5817308 0.1634615 0.5817308), wk = 0.0020704 k( 467) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0020704 k( 468) = ( 0.5721154 0.1442308 0.5721154), wk = 0.0020704 k( 469) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0020704 k( 470) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0020704 k( 471) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0020704 k( 472) = ( 0.5528846 0.1057692 0.5528846), wk = 0.0020704 k( 473) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0020704 k( 474) = ( 0.5432692 0.0865385 0.5432692), wk = 0.0020704 k( 475) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0020704 k( 476) = ( 0.5336538 0.0673077 0.5336538), wk = 0.0020704 k( 477) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0020704 k( 478) = ( 0.5240385 0.0480769 0.5240385), wk = 0.0020704 k( 479) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0020704 k( 480) = ( 0.5144231 0.0288461 0.5144231), wk = 0.0020704 k( 481) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0020704 k( 482) = ( 0.5048077 0.0096154 0.5048077), wk = 0.0020704 k( 483) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020704 Dense grid: 13371 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 24) NL pseudopotentials 0.04 Mb ( 51, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 373) G-vector shells 0.00 Mb ( 132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 102, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000010 0.000000 The potential is recalculated from file : ./TiC.save/charge-density.dat Starting wfc are 8 randomized atomic wfcs + 16 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.2 secs Computing kpt #: 2 total cpu time spent up to now is 1.3 secs Computing kpt #: 3 total cpu time spent up to now is 1.4 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.6 secs Computing kpt #: 6 total cpu time spent up to now is 1.7 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs 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cpu time spent up to now is 9.7 secs Computing kpt #: 77 total cpu time spent up to now is 9.8 secs Computing kpt #: 78 total cpu time spent up to now is 9.9 secs Computing kpt #: 79 total cpu time spent up to now is 10.0 secs Computing kpt #: 80 total cpu time spent up to now is 10.2 secs Computing kpt #: 81 total cpu time spent up to now is 10.3 secs Computing kpt #: 82 total cpu time spent up to now is 10.4 secs Computing kpt #: 83 total cpu time spent up to now is 10.5 secs Computing kpt #: 84 total cpu time spent up to now is 10.6 secs Computing kpt #: 85 total cpu time spent up to now is 10.7 secs Computing kpt #: 86 total cpu time spent up to now is 10.8 secs Computing kpt #: 87 total cpu time spent up to now is 10.9 secs Computing kpt #: 88 total cpu time spent up to now is 11.0 secs Computing kpt #: 89 total cpu time spent up to now is 11.1 secs Computing kpt #: 90 total cpu time spent up to now is 11.3 secs Computing kpt #: 91 total cpu time spent up to now is 11.4 secs 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secs Computing kpt #: 169 total cpu time spent up to now is 20.7 secs Computing kpt #: 170 total cpu time spent up to now is 20.8 secs Computing kpt #: 171 total cpu time spent up to now is 21.0 secs Computing kpt #: 172 total cpu time spent up to now is 21.1 secs Computing kpt #: 173 total cpu time spent up to now is 21.2 secs Computing kpt #: 174 total cpu time spent up to now is 21.3 secs Computing kpt #: 175 total cpu time spent up to now is 21.4 secs Computing kpt #: 176 total cpu time spent up to now is 21.5 secs Computing kpt #: 177 total cpu time spent up to now is 21.6 secs Computing kpt #: 178 total cpu time spent up to now is 21.7 secs Computing kpt #: 179 total cpu time spent up to now is 21.9 secs Computing kpt #: 180 total cpu time spent up to now is 22.0 secs Computing kpt #: 181 total cpu time spent up to now is 22.1 secs Computing kpt #: 182 total cpu time spent up to now is 22.2 secs Computing kpt #: 183 total cpu time spent up to now is 22.3 secs Computing kpt #: 184 total cpu time spent up to now is 22.4 secs Computing kpt #: 185 total cpu time spent up to now is 22.6 secs Computing kpt #: 186 total cpu time spent up to now is 22.7 secs Computing kpt #: 187 total cpu time spent up to now is 22.8 secs Computing kpt #: 188 total cpu time spent up to now is 22.9 secs Computing kpt #: 189 total cpu time spent up to now is 23.0 secs Computing kpt #: 190 total cpu time spent up to now is 23.1 secs Computing kpt #: 191 total cpu time spent up to now is 23.3 secs Computing kpt #: 192 total cpu time spent up to now is 23.4 secs Computing kpt #: 193 total cpu time spent up to now is 23.5 secs Computing kpt #: 194 total cpu time spent up to now is 23.6 secs Computing kpt #: 195 total cpu time spent up to now is 23.8 secs Computing kpt #: 196 total cpu time spent up to now is 23.9 secs Computing kpt #: 197 total cpu time spent up to now is 24.0 secs Computing kpt #: 198 total cpu time spent up to now is 24.1 secs Computing kpt #: 199 total cpu time spent up 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total cpu time spent up to now is 28.1 secs Computing kpt #: 231 total cpu time spent up to now is 28.2 secs Computing kpt #: 232 total cpu time spent up to now is 28.4 secs Computing kpt #: 233 total cpu time spent up to now is 28.5 secs Computing kpt #: 234 total cpu time spent up to now is 28.6 secs Computing kpt #: 235 total cpu time spent up to now is 28.8 secs Computing kpt #: 236 total cpu time spent up to now is 28.9 secs Computing kpt #: 237 total cpu time spent up to now is 29.1 secs Computing kpt #: 238 total cpu time spent up to now is 29.2 secs Computing kpt #: 239 total cpu time spent up to now is 29.4 secs Computing kpt #: 240 total cpu time spent up to now is 29.5 secs Computing kpt #: 241 total cpu time spent up to now is 29.6 secs Computing kpt #: 242 total cpu time spent up to now is 29.8 secs Computing kpt #: 243 total cpu time spent up to now is 29.9 secs Computing kpt #: 244 total cpu time spent up to now is 30.0 secs Computing kpt #: 245 total cpu time spent up to now is 30.2 secs Computing kpt #: 246 total cpu time spent up to now is 30.3 secs Computing kpt #: 247 total cpu time spent up to now is 30.4 secs Computing kpt #: 248 total cpu time spent up to now is 30.6 secs Computing kpt #: 249 total cpu time spent up to now is 30.7 secs Computing kpt #: 250 total cpu time spent up to now is 30.8 secs Computing kpt #: 251 total cpu time spent up to now is 31.0 secs Computing kpt #: 252 total cpu time spent up to now is 31.1 secs Computing kpt #: 253 total cpu time spent up to now is 31.2 secs Computing kpt #: 254 total cpu time spent up to now is 31.3 secs Computing kpt #: 255 total cpu time spent up to now is 31.5 secs Computing kpt #: 256 total cpu time spent up to now is 31.6 secs Computing kpt #: 257 total cpu time spent up to now is 31.7 secs Computing kpt #: 258 total cpu time spent up to now is 31.9 secs Computing kpt #: 259 total cpu time spent up to now is 32.0 secs Computing kpt #: 260 total cpu time spent up to now is 32.1 secs 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total cpu time spent up to now is 34.2 secs Computing kpt #: 277 total cpu time spent up to now is 34.4 secs Computing kpt #: 278 total cpu time spent up to now is 34.5 secs Computing kpt #: 279 total cpu time spent up to now is 34.6 secs Computing kpt #: 280 total cpu time spent up to now is 34.7 secs Computing kpt #: 281 total cpu time spent up to now is 34.9 secs Computing kpt #: 282 total cpu time spent up to now is 35.0 secs Computing kpt #: 283 total cpu time spent up to now is 35.2 secs Computing kpt #: 284 total cpu time spent up to now is 35.3 secs Computing kpt #: 285 total cpu time spent up to now is 35.4 secs Computing kpt #: 286 total cpu time spent up to now is 35.6 secs Computing kpt #: 287 total cpu time spent up to now is 35.7 secs Computing kpt #: 288 total cpu time spent up to now is 35.8 secs Computing kpt #: 289 total cpu time spent up to now is 36.0 secs Computing kpt #: 290 total cpu time spent up to now is 36.1 secs Computing kpt #: 291 total cpu time spent up to now is 36.2 secs Computing kpt #: 292 total cpu time spent up to now is 36.3 secs Computing kpt #: 293 total cpu time spent up to now is 36.5 secs Computing kpt #: 294 total cpu time spent up to now is 36.6 secs Computing kpt #: 295 total cpu time spent up to now is 36.7 secs Computing kpt #: 296 total cpu time spent up to now is 36.8 secs Computing kpt #: 297 total cpu time spent up to now is 37.0 secs Computing kpt #: 298 total cpu time spent up to now is 37.1 secs Computing kpt #: 299 total cpu time spent up to now is 37.2 secs Computing kpt #: 300 total cpu time spent up to now is 37.3 secs Computing kpt #: 301 total cpu time spent up to now is 37.4 secs Computing kpt #: 302 total cpu time spent up to now is 37.6 secs Computing kpt #: 303 total cpu time spent up to now is 37.7 secs Computing kpt #: 304 total cpu time spent up to now is 37.8 secs Computing kpt #: 305 total cpu time spent up to now is 37.9 secs Computing kpt #: 306 total cpu time spent up to now is 38.1 secs Computing kpt #: 307 total cpu time spent up to now is 38.2 secs Computing kpt #: 308 total cpu time spent up to now is 38.3 secs Computing kpt #: 309 total cpu time spent up to now is 38.4 secs Computing kpt #: 310 total cpu time spent up to now is 38.5 secs Computing kpt #: 311 total cpu time spent up to now is 38.7 secs Computing kpt #: 312 total cpu time spent up to now is 38.8 secs Computing kpt #: 313 total cpu time spent up to now is 38.9 secs Computing kpt #: 314 total cpu time spent up to now is 39.0 secs Computing kpt #: 315 total cpu time spent up to now is 39.1 secs Computing kpt #: 316 total cpu time spent up to now is 39.5 secs Computing kpt #: 317 total cpu time spent up to now is 39.6 secs Computing kpt #: 318 total cpu time spent up to now is 39.7 secs Computing kpt #: 319 total cpu time spent up to now is 39.9 secs Computing kpt #: 320 total cpu time spent up to now is 40.0 secs Computing kpt #: 321 total cpu time spent up to now is 40.1 secs Computing kpt #: 322 total cpu time spent up to now is 40.2 secs Computing kpt #: 323 total cpu time spent up to now is 40.3 secs Computing kpt #: 324 total cpu time spent up to now is 40.5 secs Computing kpt #: 325 total cpu time spent up to now is 40.6 secs Computing kpt #: 326 total cpu time spent up to now is 40.7 secs Computing kpt #: 327 total cpu time spent up to now is 40.8 secs Computing kpt #: 328 total cpu time spent up to now is 41.0 secs Computing kpt #: 329 total cpu time spent up to now is 41.1 secs Computing kpt #: 330 total cpu time spent up to now is 41.2 secs Computing kpt #: 331 total cpu time spent up to now is 41.4 secs Computing kpt #: 332 total cpu time spent up to now is 41.5 secs Computing kpt #: 333 total cpu time spent up to now is 41.6 secs Computing kpt #: 334 total cpu time spent up to now is 41.7 secs Computing kpt #: 335 total cpu time spent up to now is 41.9 secs Computing kpt #: 336 total cpu time spent up to now is 42.0 secs Computing kpt #: 337 total cpu time spent up to now is 42.1 secs Computing kpt #: 338 total cpu time spent up to now is 42.2 secs Computing kpt #: 339 total cpu time spent up to now is 42.4 secs Computing kpt #: 340 total cpu time spent up to now is 42.5 secs Computing kpt #: 341 total cpu time spent up to now is 42.6 secs Computing kpt #: 342 total cpu time spent up to now is 42.7 secs Computing kpt #: 343 total cpu time spent up to now is 42.8 secs Computing kpt #: 344 total cpu time spent up to now is 43.0 secs Computing kpt #: 345 total cpu time spent up to now is 43.1 secs Computing kpt #: 346 total cpu time spent up to now is 43.2 secs Computing kpt #: 347 total cpu time spent up to now is 43.3 secs Computing kpt #: 348 total cpu time spent up to now is 43.4 secs Computing kpt #: 349 total cpu time spent up to now is 43.6 secs Computing kpt #: 350 total cpu time spent up to now is 43.7 secs Computing kpt #: 351 total cpu time spent up to now is 43.8 secs Computing kpt #: 352 total cpu time spent up to now is 43.9 secs Computing kpt #: 353 total cpu time spent up to now is 44.1 secs Computing kpt #: 354 total cpu time spent up to now is 44.2 secs Computing kpt #: 355 total cpu time spent up to now is 44.3 secs Computing kpt #: 356 total cpu time spent up to now is 44.4 secs Computing kpt #: 357 total cpu time spent up to now is 44.5 secs Computing kpt #: 358 total cpu time spent up to now is 44.7 secs Computing kpt #: 359 total cpu time spent up to now is 44.8 secs Computing kpt #: 360 total cpu time spent up to now is 44.9 secs Computing kpt #: 361 total cpu time spent up to now is 45.0 secs Computing kpt #: 362 total cpu time spent up to now is 45.1 secs Computing kpt #: 363 total cpu time spent up to now is 45.3 secs Computing kpt #: 364 total cpu time spent up to now is 45.4 secs Computing kpt #: 365 total cpu time spent up to now is 45.5 secs Computing kpt #: 366 total cpu time spent up to now is 45.6 secs Computing kpt #: 367 total cpu time spent up to now is 45.7 secs Computing kpt #: 368 total cpu time spent up to now is 45.8 secs Computing kpt #: 369 total cpu time spent up to now is 46.0 secs Computing kpt #: 370 total cpu time spent up to now is 46.1 secs Computing kpt #: 371 total cpu time spent up to now is 46.2 secs Computing kpt #: 372 total cpu time spent up to now is 46.3 secs Computing kpt #: 373 total cpu time spent up to now is 46.4 secs Computing kpt #: 374 total cpu time spent up to now is 46.6 secs Computing kpt #: 375 total cpu time spent up to now is 46.7 secs Computing kpt #: 376 total cpu time spent up to now is 46.8 secs Computing kpt #: 377 total cpu time spent up to now is 46.9 secs Computing kpt #: 378 total cpu time spent up to now is 47.1 secs Computing kpt #: 379 total cpu time spent up to now is 47.2 secs Computing kpt #: 380 total cpu time spent up to now is 47.3 secs Computing kpt #: 381 total cpu time spent up to now is 47.4 secs Computing kpt #: 382 total cpu time spent up to now is 47.5 secs Computing kpt #: 383 total cpu time spent up to now is 47.7 secs Computing kpt #: 384 total cpu time spent up to now is 47.8 secs Computing kpt #: 385 total cpu time spent up to now is 47.9 secs Computing kpt #: 386 total cpu time spent up to now is 48.1 secs Computing kpt #: 387 total cpu time spent up to now is 48.2 secs Computing kpt #: 388 total cpu time spent up to now is 48.3 secs Computing kpt #: 389 total cpu time spent up to now is 48.4 secs Computing kpt #: 390 total cpu time spent up to now is 48.5 secs Computing kpt #: 391 total cpu time spent up to now is 48.7 secs Computing kpt #: 392 total cpu time spent up to now is 48.8 secs Computing kpt #: 393 total cpu time spent up to now is 48.9 secs Computing kpt #: 394 total cpu time spent up to now is 49.0 secs Computing kpt #: 395 total cpu time spent up to now is 49.2 secs Computing kpt #: 396 total cpu time spent up to now is 49.3 secs Computing kpt #: 397 total cpu time spent up to now is 49.4 secs Computing kpt #: 398 total cpu time spent up to now is 49.5 secs Computing kpt #: 399 total cpu time spent up to now is 49.6 secs Computing kpt #: 400 total cpu time spent up to now is 49.8 secs Computing kpt #: 401 total cpu time spent up to now is 49.9 secs Computing kpt #: 402 total cpu time spent up to now is 50.0 secs Computing kpt #: 403 total cpu time spent up to now is 50.1 secs Computing kpt #: 404 total cpu time spent up to now is 50.3 secs Computing kpt #: 405 total cpu time spent up to now is 50.4 secs Computing kpt #: 406 total cpu time spent up to now is 50.5 secs Computing kpt #: 407 total cpu time spent up to now is 50.7 secs Computing kpt #: 408 total cpu time spent up to now is 50.8 secs Computing kpt #: 409 total cpu time spent up to now is 50.9 secs Computing kpt #: 410 total cpu time spent up to now is 51.1 secs Computing kpt #: 411 total cpu time spent up to now is 51.2 secs Computing kpt #: 412 total cpu time spent up to now is 51.3 secs Computing kpt #: 413 total cpu time spent up to now is 51.5 secs Computing kpt #: 414 total cpu time spent up to now is 51.6 secs Computing kpt #: 415 total cpu time spent up to now is 51.7 secs Computing kpt #: 416 total cpu time spent up to now is 51.9 secs Computing kpt #: 417 total cpu time spent up to now is 52.0 secs Computing kpt #: 418 total cpu time spent up to now is 52.1 secs Computing kpt #: 419 total cpu time spent up to now is 52.2 secs Computing kpt #: 420 total cpu time spent up to now is 52.4 secs Computing kpt #: 421 total cpu time spent up to now is 52.5 secs Computing kpt #: 422 total cpu time spent up to now is 52.6 secs Computing kpt #: 423 total cpu time spent up to now is 52.7 secs Computing kpt #: 424 total cpu time spent up to now is 52.9 secs Computing kpt #: 425 total cpu time spent up to now is 53.0 secs Computing kpt #: 426 total cpu time spent up to now is 53.1 secs Computing kpt #: 427 total cpu time spent up to now is 53.2 secs Computing kpt #: 428 total cpu time spent up to now is 53.4 secs Computing kpt #: 429 total cpu time spent up to now is 53.5 secs Computing kpt #: 430 total cpu time spent up to now is 53.6 secs Computing kpt #: 431 total cpu time spent up to now is 53.7 secs Computing kpt #: 432 total cpu time spent up to now is 53.8 secs Computing kpt #: 433 total cpu time spent up to now is 54.0 secs Computing kpt #: 434 total cpu time spent up to now is 54.1 secs Computing kpt #: 435 total cpu time spent up to now is 54.2 secs Computing kpt #: 436 total cpu time spent up to now is 54.3 secs Computing kpt #: 437 total cpu time spent up to now is 54.5 secs Computing kpt #: 438 total cpu time spent up to now is 54.6 secs Computing kpt #: 439 total cpu time spent up to now is 54.7 secs Computing kpt #: 440 total cpu time spent up to now is 54.8 secs Computing kpt #: 441 total cpu time spent up to now is 55.0 secs Computing kpt #: 442 total cpu time spent up to now is 55.1 secs Computing kpt #: 443 total cpu time spent up to now is 55.2 secs Computing kpt #: 444 total cpu time spent up to now is 55.3 secs Computing kpt #: 445 total cpu time spent up to now is 55.4 secs Computing kpt #: 446 total cpu time spent up to now is 55.6 secs Computing kpt #: 447 total cpu time spent up to now is 55.7 secs Computing kpt #: 448 total cpu time spent up to now is 55.8 secs Computing kpt #: 449 total cpu time spent up to now is 55.9 secs Computing kpt #: 450 total cpu time spent up to now is 56.1 secs Computing kpt #: 451 total cpu time spent up to now is 56.2 secs Computing kpt #: 452 total cpu time spent up to now is 56.3 secs Computing kpt #: 453 total cpu time spent up to now is 56.4 secs Computing kpt #: 454 total cpu time spent up to now is 56.6 secs Computing kpt #: 455 total cpu time spent up to now is 56.7 secs Computing kpt #: 456 total cpu time spent up to now is 56.8 secs Computing kpt #: 457 total cpu time spent up to now is 56.9 secs Computing kpt #: 458 total cpu time spent up to now is 57.1 secs Computing kpt #: 459 total cpu time spent up to now is 57.2 secs Computing kpt #: 460 total cpu time spent up to now is 57.3 secs Computing kpt #: 461 total cpu time spent up to now is 57.4 secs Computing kpt #: 462 total cpu time spent up to now is 57.5 secs Computing kpt #: 463 total cpu time spent up to now is 57.7 secs Computing kpt #: 464 total cpu time spent up to now is 57.8 secs Computing kpt #: 465 total cpu time spent up to now is 57.9 secs Computing kpt #: 466 total cpu time spent up to now is 58.0 secs Computing kpt #: 467 total cpu time spent up to now is 58.1 secs Computing kpt #: 468 total cpu time spent up to now is 58.2 secs Computing kpt #: 469 total cpu time spent up to now is 58.3 secs Computing kpt #: 470 total cpu time spent up to now is 58.4 secs Computing kpt #: 471 total cpu time spent up to now is 58.5 secs Computing kpt #: 472 total cpu time spent up to now is 58.7 secs Computing kpt #: 473 total cpu time spent up to now is 58.8 secs Computing kpt #: 474 total cpu time spent up to now is 58.9 secs Computing kpt #: 475 total cpu time spent up to now is 59.0 secs Computing kpt #: 476 total cpu time spent up to now is 59.1 secs Computing kpt #: 477 total cpu time spent up to now is 59.2 secs Computing kpt #: 478 total cpu time spent up to now is 59.3 secs Computing kpt #: 479 total cpu time spent up to now is 59.4 secs Computing kpt #: 480 total cpu time spent up to now is 59.5 secs Computing kpt #: 481 total cpu time spent up to now is 59.7 secs Computing kpt #: 482 total cpu time spent up to now is 59.8 secs Computing kpt #: 483 total cpu time spent up to now is 59.9 secs ethr = 6.25E-08, avg # of iterations = 17.0 total cpu time spent up to now is 59.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5775 -17.5775 -16.9148 -16.9148 -16.9148 -16.9148 2.8223 2.8223 16.0640 16.0640 16.0640 16.0640 16.0890 16.0890 17.0585 17.0585 17.0864 17.0864 17.0864 17.0864 17.1664 17.1664 k = 0.0068-0.0039 0.0055 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5776 -17.5776 -16.9150 -16.9150 -16.9148 -16.9148 2.8237 2.8237 16.0588 16.0588 16.0613 16.0613 16.0852 16.0852 16.9419 16.9419 17.0750 17.0750 17.0928 17.0928 17.1669 17.1669 k = 0.0135-0.0078 0.0110 ( 1639 PWs) bands (ev): -41.1120 -41.1120 -17.5780 -17.5780 -16.9155 -16.9155 -16.9151 -16.9151 2.8280 2.8280 16.0437 16.0437 16.0516 16.0516 16.0756 16.0756 16.7716 16.7716 17.0935 17.0935 17.1116 17.1116 17.1682 17.1682 k = 0.0203-0.0117 0.0166 ( 1639 PWs) bands (ev): -41.1118 -41.1118 -17.5787 -17.5787 -16.9165 -16.9165 -16.9155 -16.9155 2.8352 2.8352 16.0198 16.0198 16.0320 16.0320 16.0643 16.0643 16.5989 16.5989 17.1237 17.1237 17.1415 17.1415 17.1706 17.1706 k = 0.0270-0.0156 0.0221 ( 1639 PWs) bands (ev): -41.1115 -41.1115 -17.5796 -17.5796 -16.9179 -16.9179 -16.9161 -16.9161 2.8453 2.8453 15.9885 15.9885 16.0029 16.0029 16.0524 16.0524 16.4256 16.4256 17.1637 17.1637 17.1718 17.1718 17.1834 17.1834 k = 0.0338-0.0195 0.0276 ( 1635 PWs) bands (ev): -41.1110 -41.1110 -17.5808 -17.5808 -16.9196 -16.9196 -16.9169 -16.9169 2.8582 2.8582 15.9514 15.9514 15.9670 15.9670 16.0388 16.0388 16.2524 16.2524 17.1768 17.1768 17.2120 17.2120 17.2306 17.2306 k = 0.0405-0.0234 0.0331 ( 1627 PWs) bands (ev): -41.1105 -41.1105 -17.5822 -17.5822 -16.9217 -16.9217 -16.9179 -16.9179 2.8739 2.8739 15.9098 15.9098 15.9263 15.9263 16.0230 16.0230 16.0796 16.0796 17.1817 17.1817 17.2670 17.2670 17.2854 17.2854 k = 0.0473-0.0273 0.0386 ( 1627 PWs) bands (ev): -41.1098 -41.1098 -17.5839 -17.5839 -16.9242 -16.9242 -16.9190 -16.9190 2.8924 2.8924 15.8642 15.8642 15.8824 15.8824 15.9083 15.9083 16.0047 16.0047 17.1873 17.1873 17.3274 17.3274 17.3458 17.3458 k = 0.0541-0.0312 0.0441 ( 1619 PWs) bands (ev): -41.1091 -41.1091 -17.5858 -17.5858 -16.9271 -16.9271 -16.9202 -16.9202 2.9137 2.9137 15.7341 15.7341 15.8203 15.8203 15.8364 15.8364 15.9840 15.9840 17.1937 17.1937 17.3921 17.3921 17.4105 17.4105 k = 0.0608-0.0351 0.0497 ( 1607 PWs) bands (ev): -41.1083 -41.1083 -17.5880 -17.5880 -16.9303 -16.9303 -16.9217 -16.9217 2.9377 2.9377 15.5638 15.5638 15.7722 15.7722 15.7891 15.7891 15.9608 15.9608 17.2010 17.2010 17.4603 17.4603 17.4787 17.4787 k = 0.0676-0.0390 0.0552 ( 1607 PWs) bands (ev): -41.1073 -41.1073 -17.5905 -17.5905 -16.9338 -16.9338 -16.9233 -16.9233 2.9643 2.9643 15.3942 15.3942 15.7238 15.7238 15.7412 15.7412 15.9352 15.9352 17.2091 17.2091 17.5313 17.5313 17.5497 17.5497 k = 0.0743-0.0429 0.0607 ( 1603 PWs) bands (ev): -41.1063 -41.1063 -17.5932 -17.5932 -16.9377 -16.9377 -16.9250 -16.9250 2.9936 2.9936 15.2259 15.2259 15.6755 15.6755 15.6932 15.6932 15.9072 15.9072 17.2180 17.2180 17.6043 17.6043 17.6228 17.6228 k = 0.0811-0.0468 0.0662 ( 1595 PWs) bands (ev): -41.1052 -41.1052 -17.5961 -17.5961 -16.9419 -16.9419 -16.9269 -16.9269 3.0254 3.0254 15.0590 15.0590 15.6275 15.6275 15.6456 15.6456 15.8771 15.8771 17.2276 17.2276 17.6790 17.6790 17.6975 17.6975 k = 0.0878-0.0507 0.0717 ( 1595 PWs) bands (ev): -41.1040 -41.1040 -17.5993 -17.5993 -16.9465 -16.9465 -16.9290 -16.9290 3.0597 3.0597 14.8938 14.8938 15.5802 15.5802 15.5986 15.5986 15.8448 15.8448 17.2381 17.2381 17.7549 17.7549 17.7735 17.7735 k = 0.0946-0.0546 0.0772 ( 1599 PWs) bands (ev): -41.1027 -41.1027 -17.6027 -17.6027 -16.9513 -16.9513 -16.9312 -16.9312 3.0964 3.0964 14.7303 14.7303 15.5339 15.5339 15.5525 15.5525 15.8104 15.8104 17.2493 17.2493 17.8317 17.8317 17.8504 17.8504 k = 0.1014-0.0585 0.0828 ( 1599 PWs) bands (ev): -41.1014 -41.1014 -17.6063 -17.6063 -16.9564 -16.9564 -16.9335 -16.9335 3.1355 3.1355 14.5689 14.5689 15.4886 15.4886 15.5075 15.5075 15.7741 15.7741 17.2613 17.2613 17.9090 17.9090 17.9278 17.9278 k = 0.1081-0.0624 0.0883 ( 1591 PWs) bands (ev): -41.0999 -41.0999 -17.6101 -17.6101 -16.9618 -16.9618 -16.9360 -16.9360 3.1768 3.1768 14.4097 14.4097 15.4446 15.4446 15.4638 15.4638 15.7360 15.7360 17.2740 17.2740 17.9865 17.9865 18.0054 18.0054 k = 0.1149-0.0663 0.0938 ( 1591 PWs) bands (ev): -41.0984 -41.0984 -17.6142 -17.6142 -16.9675 -16.9675 -16.9386 -16.9386 3.2203 3.2203 14.2528 14.2528 15.4021 15.4021 15.4216 15.4216 15.6962 15.6962 17.2874 17.2874 18.0639 18.0639 18.0830 18.0830 k = 0.1216-0.0702 0.0993 ( 1603 PWs) bands (ev): -41.0968 -41.0968 -17.6185 -17.6185 -16.9734 -16.9734 -16.9414 -16.9414 3.2659 3.2659 14.0983 14.0983 15.3610 15.3610 15.3808 15.3808 15.6547 15.6547 17.3015 17.3015 18.1410 18.1410 18.1603 18.1603 k = 0.1284-0.0741 0.1048 ( 1603 PWs) bands (ev): -41.0952 -41.0952 -17.6229 -17.6229 -16.9796 -16.9796 -16.9443 -16.9443 3.3135 3.3135 13.9466 13.9466 15.3217 15.3217 15.3418 15.3418 15.6118 15.6118 17.3163 17.3163 18.2176 18.2176 18.2371 18.2371 k = 0.1351-0.0780 0.1103 ( 1607 PWs) bands (ev): -41.0934 -41.0934 -17.6276 -17.6276 -16.9859 -16.9859 -16.9473 -16.9473 3.3629 3.3629 13.7976 13.7976 15.2840 15.2840 15.3044 15.3044 15.5675 15.5675 17.3318 17.3318 18.2934 18.2934 18.3131 18.3131 k = 0.1419-0.0819 0.1159 ( 1603 PWs) bands (ev): -41.0916 -41.0916 -17.6325 -17.6325 -16.9925 -16.9925 -16.9504 -16.9504 3.4141 3.4141 13.6517 13.6517 15.2481 15.2481 15.2688 15.2688 15.5220 15.5220 17.3479 17.3479 18.3682 18.3682 18.3880 18.3880 k = 0.1486-0.0858 0.1214 ( 1603 PWs) bands (ev): -41.0898 -41.0898 -17.6375 -17.6375 -16.9992 -16.9992 -16.9536 -16.9536 3.4669 3.4669 13.5088 13.5088 15.2140 15.2140 15.2350 15.2350 15.4754 15.4754 17.3645 17.3645 18.4418 18.4418 18.4618 18.4618 k = 0.1554-0.0897 0.1269 ( 1603 PWs) bands (ev): -41.0878 -41.0878 -17.6427 -17.6427 -17.0062 -17.0062 -16.9569 -16.9569 3.5211 3.5211 13.3693 13.3693 15.1817 15.1817 15.2031 15.2031 15.4278 15.4278 17.3818 17.3818 18.5139 18.5139 18.5342 18.5342 k = 0.1622-0.0936 0.1324 ( 1599 PWs) bands (ev): -41.0859 -41.0859 -17.6481 -17.6481 -17.0132 -17.0132 -16.9603 -16.9603 3.5768 3.5768 13.2333 13.2333 15.1514 15.1514 15.1731 15.1731 15.3792 15.3792 17.3996 17.3996 18.5844 18.5844 18.6049 18.6049 k = 0.1689-0.0975 0.1379 ( 1607 PWs) bands (ev): -41.0838 -41.0838 -17.6536 -17.6536 -17.0204 -17.0204 -16.9638 -16.9638 3.6336 3.6336 13.1008 13.1008 15.1230 15.1230 15.1450 15.1450 15.3299 15.3299 17.4179 17.4179 18.6530 18.6530 18.6737 18.6737 k = 0.1757-0.1014 0.1434 ( 1607 PWs) bands (ev): -41.0817 -41.0817 -17.6593 -17.6593 -17.0278 -17.0278 -16.9674 -16.9674 3.6915 3.6915 12.9722 12.9722 15.0965 15.0965 15.1189 15.1189 15.2800 15.2800 17.4368 17.4368 18.7196 18.7196 18.7406 18.7406 k = 0.1824-0.1053 0.1490 ( 1607 PWs) bands (ev): -41.0796 -41.0796 -17.6651 -17.6651 -17.0352 -17.0352 -16.9711 -16.9711 3.7503 3.7503 12.8475 12.8475 15.0720 15.0720 15.0947 15.0947 15.2295 15.2295 17.4561 17.4561 18.7839 18.7839 18.8052 18.8052 k = 0.1892-0.1092 0.1545 ( 1607 PWs) bands (ev): -41.0775 -41.0775 -17.6710 -17.6710 -17.0428 -17.0428 -16.9748 -16.9748 3.8099 3.8099 12.7269 12.7269 15.0495 15.0495 15.0725 15.0725 15.1786 15.1786 17.4758 17.4758 18.8459 18.8459 18.8674 18.8674 k = 0.1959-0.1131 0.1600 ( 1607 PWs) bands (ev): -41.0752 -41.0752 -17.6771 -17.6771 -17.0504 -17.0504 -16.9786 -16.9786 3.8699 3.8699 12.6107 12.6107 15.0289 15.0289 15.0521 15.0521 15.1275 15.1275 17.4959 17.4959 18.9052 18.9052 18.9270 18.9270 k = 0.2027-0.1170 0.1655 ( 1607 PWs) bands (ev): -41.0730 -41.0730 -17.6833 -17.6833 -17.0580 -17.0580 -16.9825 -16.9825 3.9304 3.9304 12.4988 12.4988 15.0103 15.0103 15.0335 15.0335 15.0764 15.0764 17.5165 17.5165 18.9618 18.9618 18.9839 18.9839 k = 0.2095-0.1209 0.1710 ( 1607 PWs) bands (ev): -41.0707 -41.0707 -17.6895 -17.6895 -17.0657 -17.0657 -16.9864 -16.9864 3.9910 3.9910 12.3916 12.3916 14.9936 14.9936 15.0139 15.0139 15.0280 15.0280 17.5373 17.5373 19.0155 19.0155 19.0379 19.0379 k = 0.2162-0.1248 0.1765 ( 1615 PWs) bands (ev): -41.0684 -41.0684 -17.6958 -17.6958 -17.0734 -17.0734 -16.9904 -16.9904 4.0516 4.0516 12.2891 12.2891 14.9708 14.9708 14.9789 14.9789 15.0052 15.0052 17.5585 17.5585 19.0662 19.0662 19.0888 19.0888 k = 0.2230-0.1287 0.1821 ( 1615 PWs) bands (ev): -41.0661 -41.0661 -17.7023 -17.7023 -17.0812 -17.0812 -16.9943 -16.9943 4.1120 4.1120 12.1916 12.1916 14.9198 14.9198 14.9661 14.9661 14.9922 14.9922 17.5799 17.5799 19.1137 19.1137 19.1366 19.1366 k = 0.2297-0.1326 0.1876 ( 1611 PWs) bands (ev): -41.0638 -41.0638 -17.7087 -17.7087 -17.0889 -17.0889 -16.9984 -16.9984 4.1720 4.1720 12.0991 12.0991 14.8686 14.8686 14.9553 14.9553 14.9816 14.9816 17.6015 17.6015 19.1579 19.1579 19.1811 19.1811 k = 0.2365-0.1365 0.1931 ( 1612 PWs) bands (ev): -41.0614 -41.0614 -17.7153 -17.7153 -17.0966 -17.0966 -17.0024 -17.0024 4.2314 4.2314 12.0118 12.0118 14.8175 14.8175 14.9463 14.9463 14.9729 14.9729 17.6234 17.6234 19.1987 19.1987 19.2222 19.2222 k = 0.2432-0.1404 0.1986 ( 1612 PWs) bands (ev): -41.0591 -41.0591 -17.7218 -17.7218 -17.1043 -17.1043 -17.0065 -17.0065 4.2900 4.2900 11.9299 11.9299 14.7667 14.7667 14.9392 14.9392 14.9662 14.9662 17.6454 17.6454 19.2361 19.2361 19.2598 19.2598 k = 0.2500-0.1443 0.2041 ( 1612 PWs) bands (ev): -41.0567 -41.0567 -17.7284 -17.7284 -17.1119 -17.1119 -17.0105 -17.0105 4.3475 4.3475 11.8535 11.8535 14.7163 14.7163 14.9339 14.9339 14.9614 14.9614 17.6675 17.6675 19.2699 19.2699 19.2940 19.2940 k = 0.2568-0.1482 0.2096 ( 1612 PWs) bands (ev): -41.0543 -41.0543 -17.7350 -17.7350 -17.1195 -17.1195 -17.0146 -17.0146 4.4038 4.4038 11.7828 11.7828 14.6664 14.6664 14.9305 14.9305 14.9583 14.9583 17.6897 17.6897 19.3002 19.3002 19.3245 19.3245 k = 0.2635-0.1521 0.2152 ( 1612 PWs) bands (ev): -41.0520 -41.0520 -17.7416 -17.7416 -17.1270 -17.1270 -17.0186 -17.0186 4.4587 4.4587 11.7177 11.7177 14.6170 14.6170 14.9287 14.9287 14.9571 14.9571 17.7120 17.7120 19.3270 19.3270 19.3515 19.3515 k = 0.2703-0.1560 0.2207 ( 1612 PWs) bands (ev): -41.0496 -41.0496 -17.7482 -17.7482 -17.1344 -17.1344 -17.0227 -17.0227 4.5119 4.5119 11.6585 11.6585 14.5683 14.5683 14.9287 14.9287 14.9575 14.9575 17.7342 17.7342 19.3501 19.3501 19.3749 19.3749 k = 0.2770-0.1599 0.2262 ( 1612 PWs) bands (ev): -41.0473 -41.0473 -17.7548 -17.7548 -17.1418 -17.1418 -17.0267 -17.0267 4.5634 4.5634 11.6052 11.6052 14.5204 14.5204 14.9304 14.9304 14.9596 14.9596 17.7564 17.7564 19.3696 19.3696 19.3946 19.3946 k = 0.2838-0.1638 0.2317 ( 1612 PWs) bands (ev): -41.0450 -41.0450 -17.7613 -17.7613 -17.1490 -17.1490 -17.0307 -17.0307 4.6129 4.6129 11.5578 11.5578 14.4732 14.4732 14.9336 14.9336 14.9634 14.9634 17.7786 17.7786 19.3857 19.3857 19.4109 19.4109 k = 0.2905-0.1677 0.2372 ( 1612 PWs) bands (ev): -41.0427 -41.0427 -17.7678 -17.7678 -17.1561 -17.1561 -17.0346 -17.0346 4.6603 4.6603 11.5164 11.5164 14.4268 14.4268 14.9385 14.9385 14.9687 14.9687 17.8006 17.8006 19.3982 19.3982 19.4236 19.4236 k = 0.2973-0.1716 0.2427 ( 1612 PWs) bands (ev): -41.0404 -41.0404 -17.7742 -17.7742 -17.1631 -17.1631 -17.0385 -17.0385 4.7054 4.7054 11.4809 11.4809 14.3814 14.3814 14.9448 14.9448 14.9755 14.9755 17.8224 17.8224 19.4074 19.4074 19.4330 19.4330 k = 0.3041-0.1755 0.2483 ( 1620 PWs) bands (ev): -41.0381 -41.0381 -17.7805 -17.7805 -17.1699 -17.1699 -17.0424 -17.0424 4.7481 4.7481 11.4514 11.4514 14.3369 14.3369 14.9525 14.9525 14.9837 14.9837 17.8441 17.8441 19.4132 19.4132 19.4390 19.4390 k = 0.3108-0.1794 0.2538 ( 1620 PWs) bands (ev): -41.0359 -41.0359 -17.7868 -17.7868 -17.1766 -17.1766 -17.0462 -17.0462 4.7884 4.7884 11.4277 11.4277 14.2935 14.2935 14.9615 14.9615 14.9932 14.9932 17.8654 17.8654 19.4159 19.4159 19.4419 19.4419 k = 0.3176-0.1833 0.2593 ( 1624 PWs) bands (ev): -41.0337 -41.0337 -17.7929 -17.7929 -17.1831 -17.1831 -17.0499 -17.0499 4.8261 4.8261 11.4099 11.4099 14.2512 14.2512 14.9719 14.9719 15.0041 15.0041 17.8866 17.8866 19.4156 19.4156 19.4417 19.4417 k = 0.3243-0.1872 0.2648 ( 1624 PWs) bands (ev): -41.0316 -41.0316 -17.7990 -17.7990 -17.1894 -17.1894 -17.0536 -17.0536 4.8612 4.8612 11.3977 11.3977 14.2100 14.2100 14.9834 14.9834 15.0161 15.0161 17.9073 17.9073 19.4124 19.4124 19.4386 19.4386 k = 0.3311-0.1911 0.2703 ( 1624 PWs) bands (ev): -41.0295 -41.0295 -17.8049 -17.8049 -17.1956 -17.1956 -17.0572 -17.0572 4.8937 4.8937 11.3909 11.3909 14.1699 14.1699 14.9961 14.9961 15.0293 15.0293 17.9277 17.9277 19.4064 19.4064 19.4327 19.4327 k = 0.3378-0.1951 0.2758 ( 1624 PWs) bands (ev): -41.0274 -41.0274 -17.8107 -17.8107 -17.2016 -17.2016 -17.0607 -17.0607 4.9235 4.9235 11.3894 11.3894 14.1311 14.1311 15.0097 15.0097 15.0434 15.0434 17.9477 17.9477 19.3979 19.3979 19.4243 19.4243 k = 0.3446-0.1990 0.2814 ( 1624 PWs) bands (ev): -41.0255 -41.0255 -17.8164 -17.8164 -17.2074 -17.2074 -17.0641 -17.0641 4.9508 4.9508 11.3928 11.3928 14.0936 14.0936 15.0243 15.0243 15.0585 15.0585 17.9673 17.9673 19.3871 19.3871 19.4136 19.4136 k = 0.3514-0.2029 0.2869 ( 1616 PWs) bands (ev): -41.0235 -41.0235 -17.8219 -17.8219 -17.2130 -17.2130 -17.0674 -17.0674 4.9755 4.9755 11.4010 11.4010 14.0574 14.0574 15.0396 15.0396 15.0743 15.0743 17.9863 17.9863 19.3742 19.3742 19.4007 19.4007 k = 0.3581-0.2068 0.2924 ( 1624 PWs) bands (ev): -41.0216 -41.0216 -17.8272 -17.8272 -17.2184 -17.2184 -17.0706 -17.0706 4.9978 4.9978 11.4135 11.4135 14.0226 14.0226 15.0557 15.0557 15.0909 15.0909 18.0048 18.0048 19.3594 19.3594 19.3859 19.3859 k = 0.3649-0.2107 0.2979 ( 1624 PWs) bands (ev): -41.0198 -41.0198 -17.8323 -17.8323 -17.2236 -17.2236 -17.0737 -17.0737 5.0176 5.0176 11.4301 11.4301 13.9891 13.9891 15.0723 15.0723 15.1080 15.1080 18.0228 18.0228 19.3429 19.3429 19.3694 19.3694 k = 0.3716-0.2146 0.3034 ( 1624 PWs) bands (ev): -41.0181 -41.0181 -17.8373 -17.8373 -17.2286 -17.2286 -17.0767 -17.0767 5.0352 5.0352 11.4502 11.4502 13.9571 13.9571 15.0894 15.0894 15.1256 15.1256 18.0401 18.0401 19.3250 19.3250 19.3515 19.3515 k = 0.3784-0.2185 0.3089 ( 1624 PWs) bands (ev): -41.0164 -41.0164 -17.8421 -17.8421 -17.2333 -17.2333 -17.0795 -17.0795 5.0507 5.0507 11.4736 11.4736 13.9265 13.9265 15.1069 15.1069 15.1436 15.1436 18.0568 18.0568 19.3059 19.3059 19.3324 19.3324 k = 0.3851-0.2224 0.3145 ( 1624 PWs) bands (ev): -41.0148 -41.0148 -17.8466 -17.8466 -17.2379 -17.2379 -17.0823 -17.0823 5.0641 5.0641 11.4997 11.4997 13.8974 13.8974 15.1245 15.1245 15.1617 15.1617 18.0728 18.0728 19.2859 19.2859 19.3123 19.3123 k = 0.3919-0.2263 0.3200 ( 1608 PWs) bands (ev): -41.0133 -41.0133 -17.8510 -17.8510 -17.2421 -17.2421 -17.0849 -17.0849 5.0757 5.0757 11.5280 11.5280 13.8698 13.8698 15.1422 15.1422 15.1799 15.1799 18.0881 18.0881 19.2652 19.2652 19.2916 19.2916 k = 0.3986-0.2302 0.3255 ( 1608 PWs) bands (ev): -41.0118 -41.0118 -17.8551 -17.8551 -17.2462 -17.2462 -17.0874 -17.0874 5.0856 5.0856 11.5582 11.5582 13.8438 13.8438 15.1598 15.1598 15.1980 15.1980 18.1027 18.1027 19.2441 19.2441 19.2704 19.2704 k = 0.4054-0.2341 0.3310 ( 1608 PWs) bands (ev): -41.0104 -41.0104 -17.8590 -17.8590 -17.2500 -17.2500 -17.0897 -17.0897 5.0939 5.0939 11.5896 11.5896 13.8193 13.8193 15.1773 15.1773 15.2158 15.2158 18.1165 18.1165 19.2229 19.2229 19.2491 19.2491 k = 0.4122-0.2380 0.3365 ( 1612 PWs) bands (ev): -41.0091 -41.0091 -17.8627 -17.8627 -17.2536 -17.2536 -17.0919 -17.0919 5.1008 5.1008 11.6217 11.6217 13.7964 13.7964 15.1943 15.1943 15.2333 15.2333 18.1294 18.1294 19.2018 19.2018 19.2278 19.2278 k = 0.4189-0.2419 0.3420 ( 1608 PWs) bands (ev): -41.0079 -41.0079 -17.8661 -17.8661 -17.2569 -17.2569 -17.0940 -17.0940 5.1065 5.1065 11.6541 11.6541 13.7752 13.7752 15.2109 15.2109 15.2503 15.2503 18.1415 18.1415 19.1810 19.1810 19.2069 19.2069 k = 0.4257-0.2458 0.3476 ( 1608 PWs) bands (ev): -41.0068 -41.0068 -17.8693 -17.8693 -17.2600 -17.2600 -17.0959 -17.0959 5.1111 5.1111 11.6862 11.6862 13.7555 13.7555 15.2268 15.2268 15.2666 15.2666 18.1528 18.1528 19.1608 19.1608 19.1866 19.1866 k = 0.4324-0.2497 0.3531 ( 1608 PWs) bands (ev): -41.0058 -41.0058 -17.8722 -17.8722 -17.2628 -17.2628 -17.0976 -17.0976 5.1148 5.1148 11.7176 11.7176 13.7375 13.7375 15.2419 15.2419 15.2821 15.2821 18.1632 18.1632 19.1414 19.1414 19.1671 19.1671 k = 0.4392-0.2536 0.3586 ( 1608 PWs) bands (ev): -41.0049 -41.0049 -17.8749 -17.8749 -17.2653 -17.2653 -17.0992 -17.0992 5.1177 5.1177 11.7477 11.7477 13.7212 13.7212 15.2561 15.2561 15.2966 15.2966 18.1726 18.1726 19.1231 19.1231 19.1487 19.1487 k = 0.4459-0.2575 0.3641 ( 1608 PWs) bands (ev): -41.0040 -41.0040 -17.8773 -17.8773 -17.2676 -17.2676 -17.1006 -17.1006 5.1199 5.1199 11.7760 11.7760 13.7066 13.7066 15.2693 15.2693 15.3101 15.3101 18.1811 18.1811 19.1061 19.1061 19.1316 19.1316 k = 0.4527-0.2614 0.3696 ( 1608 PWs) bands (ev): -41.0033 -41.0033 -17.8794 -17.8794 -17.2696 -17.2696 -17.1019 -17.1019 5.1216 5.1216 11.8022 11.8022 13.6936 13.6936 15.2812 15.2812 15.3223 15.3223 18.1887 18.1887 19.0905 19.0905 19.1160 19.1160 k = 0.4595-0.2653 0.3751 ( 1608 PWs) bands (ev): -41.0026 -41.0026 -17.8813 -17.8813 -17.2714 -17.2714 -17.1030 -17.1030 5.1228 5.1228 11.8258 11.8258 13.6824 13.6824 15.2918 15.2918 15.3331 15.3331 18.1953 18.1953 19.0766 19.0766 19.1020 19.1020 k = 0.4662-0.2692 0.3807 ( 1604 PWs) bands (ev): -41.0021 -41.0021 -17.8828 -17.8828 -17.2729 -17.2729 -17.1040 -17.1040 5.1237 5.1237 11.8465 11.8465 13.6729 13.6729 15.3010 15.3010 15.3425 15.3425 18.2009 18.2009 19.0646 19.0646 19.0899 19.0899 k = 0.4730-0.2731 0.3862 ( 1604 PWs) bands (ev): -41.0016 -41.0016 -17.8841 -17.8841 -17.2741 -17.2741 -17.1047 -17.1047 5.1243 5.1243 11.8638 11.8638 13.6650 13.6650 15.3086 15.3086 15.3504 15.3504 18.2055 18.2055 19.0546 19.0546 19.0798 19.0798 k = 0.4797-0.2770 0.3917 ( 1596 PWs) bands (ev): -41.0013 -41.0013 -17.8851 -17.8851 -17.2750 -17.2750 -17.1053 -17.1053 5.1247 5.1247 11.8776 11.8776 13.6590 13.6590 15.3146 15.3146 15.3565 15.3565 18.2090 18.2090 19.0466 19.0466 19.0718 19.0718 k = 0.4865-0.2809 0.3972 ( 1596 PWs) bands (ev): -41.0010 -41.0010 -17.8858 -17.8858 -17.2757 -17.2757 -17.1058 -17.1058 5.1249 5.1249 11.8876 11.8876 13.6546 13.6546 15.3190 15.3190 15.3610 15.3610 18.2116 18.2116 19.0409 19.0409 19.0660 19.0660 k = 0.4932-0.2848 0.4027 ( 1596 PWs) bands (ev): -41.0009 -41.0009 -17.8863 -17.8863 -17.2761 -17.2761 -17.1060 -17.1060 5.1251 5.1251 11.8937 11.8937 13.6520 13.6520 15.3216 15.3216 15.3637 15.3637 18.2132 18.2132 19.0374 19.0374 19.0625 19.0625 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8864 -17.8864 -17.2763 -17.2763 -17.1061 -17.1061 5.1251 5.1251 11.8957 11.8957 13.6511 13.6511 15.3225 15.3225 15.3646 15.3646 18.2137 18.2137 19.0362 19.0362 19.0613 19.0613 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8864 -17.8864 -17.2763 -17.2763 -17.1061 -17.1061 5.1251 5.1251 11.8957 11.8957 13.6511 13.6511 15.3225 15.3225 15.3646 15.3646 18.2137 18.2137 19.0362 19.0362 19.0613 19.0613 k = 0.5000-0.2809 0.4138 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8864 -17.8864 -17.2762 -17.2762 -17.1062 -17.1062 5.1261 5.1261 11.8957 11.8957 13.6466 13.6466 15.3202 15.3202 15.3646 15.3646 18.2212 18.2212 19.0362 19.0362 19.0613 19.0613 k = 0.5000-0.2731 0.4193 ( 1596 PWs) bands (ev): -41.0008 -41.0008 -17.8862 -17.8862 -17.2762 -17.2762 -17.1064 -17.1064 5.1291 5.1291 11.8958 11.8958 13.6333 13.6333 15.3035 15.3035 15.3743 15.3743 18.2433 18.2433 19.0362 19.0362 19.0613 19.0613 k = 0.5000-0.2653 0.4248 ( 1600 PWs) bands (ev): -41.0008 -41.0008 -17.8860 -17.8860 -17.2761 -17.2761 -17.1068 -17.1068 5.1340 5.1340 11.8959 11.8959 13.6117 13.6117 15.2666 15.2666 15.3999 15.3999 18.2792 18.2792 19.0361 19.0361 19.0612 19.0612 k = 0.5000-0.2575 0.4303 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8857 -17.8857 -17.2760 -17.2760 -17.1073 -17.1073 5.1408 5.1408 11.8960 11.8960 13.5828 13.5828 15.2133 15.2133 15.4381 15.4381 18.3276 18.3276 19.0360 19.0360 19.0611 19.0611 k = 0.5000-0.2497 0.4358 ( 1612 PWs) bands (ev): -41.0008 -41.0008 -17.8854 -17.8854 -17.2758 -17.2758 -17.1080 -17.1080 5.1496 5.1496 11.8962 11.8962 13.5474 13.5474 15.1467 15.1467 15.4864 15.4864 18.3869 18.3869 19.0358 19.0358 19.0609 19.0609 k = 0.5000-0.2419 0.4413 ( 1612 PWs) bands (ev): -41.0008 -41.0008 -17.8849 -17.8849 -17.2757 -17.2757 -17.1089 -17.1089 5.1602 5.1602 11.8965 11.8965 13.5068 13.5068 15.0688 15.0688 15.5432 15.5432 18.4553 18.4553 19.0355 19.0355 19.0607 19.0607 k = 0.5000-0.2341 0.4469 ( 1616 PWs) bands (ev): -41.0008 -41.0008 -17.8844 -17.8844 -17.2754 -17.2754 -17.1099 -17.1099 5.1726 5.1726 11.8968 11.8968 13.4618 13.4618 14.9817 14.9817 15.6074 15.6074 18.5313 18.5313 19.0350 19.0350 19.0603 19.0603 k = 0.5000-0.2263 0.4524 ( 1616 PWs) bands (ev): -41.0008 -41.0008 -17.8838 -17.8838 -17.2752 -17.2752 -17.1110 -17.1110 5.1867 5.1867 11.8973 11.8973 13.4135 13.4135 14.8869 14.8869 15.6779 15.6779 18.6132 18.6132 19.0343 19.0343 19.0599 19.0599 k = 0.5000-0.2185 0.4579 ( 1616 PWs) bands (ev): -41.0008 -41.0008 -17.8831 -17.8831 -17.2749 -17.2749 -17.1122 -17.1122 5.2026 5.2026 11.8980 11.8980 13.3627 13.3627 14.7861 14.7861 15.7537 15.7537 18.6995 18.6995 19.0333 19.0333 19.0594 19.0594 k = 0.5000-0.2107 0.4634 ( 1616 PWs) bands (ev): -41.0008 -41.0008 -17.8824 -17.8824 -17.2746 -17.2746 -17.1136 -17.1136 5.2200 5.2200 11.8988 11.8988 13.3100 13.3100 14.6806 14.6806 15.8340 15.8340 18.7891 18.7891 19.0319 19.0319 19.0588 19.0588 k = 0.5000-0.2029 0.4689 ( 1622 PWs) bands (ev): -41.0008 -41.0008 -17.8816 -17.8816 -17.2742 -17.2742 -17.1151 -17.1151 5.2390 5.2390 11.8999 11.8999 13.2561 13.2561 14.5715 14.5715 15.9182 15.9182 18.8806 18.8806 19.0299 19.0299 19.0584 19.0584 k = 0.5000-0.1951 0.4745 ( 1622 PWs) bands (ev): -41.0008 -41.0008 -17.8808 -17.8808 -17.2738 -17.2738 -17.1167 -17.1167 5.2594 5.2594 11.9012 11.9012 13.2015 13.2015 14.4600 14.4600 16.0057 16.0057 18.9721 18.9721 19.0273 19.0273 19.0591 19.0591 k = 0.5000-0.1872 0.4800 ( 1620 PWs) bands (ev): -41.0008 -41.0008 -17.8799 -17.8799 -17.2734 -17.2734 -17.1184 -17.1184 5.2811 5.2811 11.9028 11.9028 13.1466 13.1466 14.3469 14.3469 16.0959 16.0959 19.0228 19.0228 19.0452 19.0452 19.0798 19.0798 k = 0.5000-0.1794 0.4855 ( 1620 PWs) bands (ev): -41.0008 -41.0008 -17.8790 -17.8790 -17.2729 -17.2729 -17.1202 -17.1202 5.3040 5.3040 11.9047 11.9047 13.0918 13.0918 14.2331 14.2331 16.1883 16.1883 19.0182 19.0182 19.0522 19.0522 19.1655 19.1655 k = 0.5000-0.1716 0.4910 ( 1624 PWs) bands (ev): -41.0008 -41.0008 -17.8780 -17.8780 -17.2724 -17.2724 -17.1221 -17.1221 5.3280 5.3280 11.9070 11.9070 13.0372 13.0372 14.1193 14.1193 16.2826 16.2826 19.0121 19.0121 19.0526 19.0526 19.2575 19.2575 k = 0.5000-0.1638 0.4965 ( 1620 PWs) bands (ev): -41.0008 -41.0008 -17.8770 -17.8770 -17.2719 -17.2719 -17.1241 -17.1241 5.3528 5.3528 11.9098 11.9098 12.9833 12.9833 14.0062 14.0062 16.3783 16.3783 19.0044 19.0044 19.0524 19.0524 19.3492 19.3492 k = 0.5000-0.1560 0.5020 ( 1622 PWs) bands (ev): -41.0008 -41.0008 -17.8760 -17.8760 -17.2713 -17.2713 -17.1261 -17.1261 5.3785 5.3785 11.9130 11.9130 12.9301 12.9301 13.8943 13.8943 16.4752 16.4752 18.9951 18.9951 19.0522 19.0522 19.4396 19.4396 k = 0.5000-0.1482 0.5076 ( 1626 PWs) bands (ev): -41.0008 -41.0008 -17.8750 -17.8750 -17.2707 -17.2707 -17.1282 -17.1282 5.4048 5.4048 11.9167 11.9167 12.8779 12.8779 13.7843 13.7843 16.5730 16.5730 18.9839 18.9839 19.0520 19.0520 19.5284 19.5284 k = 0.5000-0.1404 0.5131 ( 1626 PWs) bands (ev): -41.0008 -41.0008 -17.8740 -17.8740 -17.2700 -17.2700 -17.1303 -17.1303 5.4315 5.4315 11.9210 11.9210 12.8268 12.8268 13.6767 13.6767 16.6713 16.6713 18.9709 18.9709 19.0519 19.0519 19.6152 19.6152 k = 0.5000-0.1326 0.5186 ( 1618 PWs) bands (ev): -41.0008 -41.0008 -17.8729 -17.8729 -17.2694 -17.2694 -17.1325 -17.1325 5.4584 5.4584 11.9259 11.9259 12.7768 12.7768 13.5719 13.5719 16.7698 16.7698 18.9558 18.9558 19.0518 19.0518 19.7000 19.7000 k = 0.5000-0.1248 0.5241 ( 1618 PWs) bands (ev): -41.0008 -41.0008 -17.8719 -17.8719 -17.2687 -17.2687 -17.1347 -17.1347 5.4855 5.4855 11.9314 11.9314 12.7282 12.7282 13.4703 13.4703 16.8684 16.8684 18.9384 18.9384 19.0518 19.0518 19.7824 19.7824 k = 0.5000-0.1170 0.5296 ( 1618 PWs) bands (ev): -41.0008 -41.0008 -17.8709 -17.8709 -17.2680 -17.2680 -17.1368 -17.1368 5.5124 5.5124 11.9377 11.9377 12.6809 12.6809 13.3725 13.3725 16.9667 16.9667 18.9187 18.9187 19.0518 19.0518 19.8626 19.8626 k = 0.5000-0.1092 0.5351 ( 1618 PWs) bands (ev): -41.0008 -41.0008 -17.8700 -17.8700 -17.2672 -17.2672 -17.1389 -17.1389 5.5389 5.5389 11.9448 11.9448 12.6350 12.6350 13.2788 13.2788 17.0645 17.0645 18.8965 18.8965 19.0518 19.0518 19.9403 19.9403 k = 0.5000-0.1014 0.5407 ( 1614 PWs) bands (ev): -41.0007 -41.0007 -17.8690 -17.8690 -17.2665 -17.2665 -17.1410 -17.1410 5.5649 5.5649 11.9526 11.9526 12.5906 12.5906 13.1896 13.1896 17.1617 17.1617 18.8716 18.8716 19.0518 19.0518 20.0155 20.0155 k = 0.5000-0.0936 0.5462 ( 1618 PWs) bands (ev): -41.0007 -41.0007 -17.8681 -17.8681 -17.2657 -17.2657 -17.1431 -17.1431 5.5902 5.5902 11.9614 11.9614 12.5477 12.5477 13.1053 13.1053 17.2578 17.2578 18.8439 18.8439 19.0518 19.0518 20.0882 20.0882 k = 0.5000-0.0858 0.5517 ( 1618 PWs) bands (ev): -41.0007 -41.0007 -17.8672 -17.8672 -17.2650 -17.2650 -17.1451 -17.1451 5.6145 5.6145 11.9710 11.9710 12.5064 12.5064 13.0262 13.0262 17.3528 17.3528 18.8134 18.8134 19.0519 19.0519 20.1585 20.1585 k = 0.5000-0.0780 0.5572 ( 1622 PWs) bands (ev): -41.0007 -41.0007 -17.8664 -17.8664 -17.2643 -17.2643 -17.1470 -17.1470 5.6376 5.6376 11.9816 11.9816 12.4666 12.4666 12.9528 12.9528 17.4465 17.4465 18.7798 18.7798 19.0520 19.0520 20.2263 20.2263 k = 0.5000-0.0702 0.5627 ( 1622 PWs) bands (ev): -41.0007 -41.0007 -17.8657 -17.8657 -17.2636 -17.2636 -17.1487 -17.1487 5.6592 5.6592 11.9933 11.9933 12.4285 12.4285 12.8852 12.8852 17.5385 17.5385 18.7431 18.7431 19.0520 19.0520 20.2917 20.2917 k = 0.5000-0.0624 0.5682 ( 1618 PWs) bands (ev): -41.0007 -41.0007 -17.8650 -17.8650 -17.2629 -17.2629 -17.1504 -17.1504 5.6793 5.6793 12.0059 12.0059 12.3919 12.3919 12.8238 12.8238 17.6287 17.6287 18.7032 18.7032 19.0521 19.0521 20.3547 20.3547 k = 0.5000-0.0546 0.5738 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8644 -17.8644 -17.2623 -17.2623 -17.1519 -17.1519 5.6975 5.6975 12.0197 12.0197 12.3569 12.3569 12.7690 12.7690 17.7169 17.7169 18.6601 18.6601 19.0522 19.0522 20.4153 20.4153 k = 0.5000-0.0468 0.5793 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8638 -17.8638 -17.2617 -17.2617 -17.1533 -17.1533 5.7137 5.7137 12.0346 12.0346 12.3236 12.3236 12.7209 12.7209 17.8030 17.8030 18.6136 18.6136 19.0522 19.0522 20.4737 20.4737 k = 0.5000-0.0390 0.5848 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8633 -17.8633 -17.2612 -17.2612 -17.1545 -17.1545 5.7278 5.7278 12.0506 12.0506 12.2919 12.2919 12.6798 12.6798 17.8867 17.8867 18.5638 18.5638 19.0523 19.0523 20.5297 20.5297 k = 0.5000-0.0312 0.5903 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8630 -17.8630 -17.2608 -17.2608 -17.1554 -17.1554 5.7395 5.7395 12.0677 12.0677 12.2619 12.2619 12.6458 12.6458 17.9678 17.9678 18.5106 18.5106 19.0523 19.0523 20.5835 20.5835 k = 0.5000-0.0234 0.5958 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8626 -17.8626 -17.2604 -17.2604 -17.1562 -17.1562 5.7487 5.7487 12.0859 12.0859 12.2337 12.2337 12.6193 12.6193 18.0463 18.0463 18.4540 18.4540 19.0523 19.0523 20.6350 20.6350 k = 0.5000-0.0156 0.6013 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8624 -17.8624 -17.2602 -17.2602 -17.1568 -17.1568 5.7554 5.7554 12.1048 12.1048 12.2076 12.2076 12.6002 12.6002 18.1220 18.1220 18.3941 18.3941 19.0524 19.0524 20.6839 20.6839 k = 0.5000-0.0078 0.6069 ( 1616 PWs) bands (ev): -41.0007 -41.0007 -17.8623 -17.8623 -17.2600 -17.2600 -17.1571 -17.1571 5.7595 5.7595 12.1231 12.1231 12.1850 12.1850 12.5887 12.5887 18.1946 18.1946 18.3309 18.3309 19.0524 19.0524 20.7290 20.7290 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -41.0007 -41.0007 -17.8622 -17.8622 -17.2600 -17.2600 -17.1573 -17.1573 5.7608 5.7608 12.1334 12.1334 12.1733 12.1733 12.5849 12.5849 18.2605 18.2605 18.2682 18.2682 19.0524 19.0524 20.7570 20.7570 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -41.0007 -41.0007 -17.8622 -17.8622 -17.2600 -17.2600 -17.1573 -17.1573 5.7608 5.7608 12.1334 12.1334 12.1733 12.1733 12.5849 12.5849 18.2605 18.2605 18.2682 18.2682 19.0524 19.0524 20.7570 20.7570 k = 0.4952 0.0083 0.6124 ( 1611 PWs) bands (ev): -41.0007 -41.0007 -17.8623 -17.8623 -17.2600 -17.2600 -17.1571 -17.1571 5.7604 5.7604 12.1268 12.1268 12.1757 12.1757 12.5905 12.5905 18.2143 18.2143 18.3114 18.3114 19.0533 19.0533 20.7432 20.7432 k = 0.4904 0.0167 0.6124 ( 1615 PWs) bands (ev): -41.0008 -41.0008 -17.8623 -17.8623 -17.2603 -17.2603 -17.1565 -17.1565 5.7593 5.7593 12.1144 12.1144 12.1753 12.1753 12.6074 12.6074 18.1615 18.1615 18.3550 18.3550 19.0563 19.0563 20.7227 20.7227 k = 0.4856 0.0250 0.6124 ( 1615 PWs) bands (ev): -41.0008 -41.0008 -17.8624 -17.8624 -17.2606 -17.2606 -17.1557 -17.1557 5.7576 5.7576 12.1009 12.1009 12.1683 12.1683 12.6348 12.6348 18.1057 18.1057 18.3952 18.3952 19.0613 19.0613 20.7055 20.7055 k = 0.4808 0.0333 0.6124 ( 1615 PWs) bands (ev): -41.0009 -41.0009 -17.8624 -17.8624 -17.2611 -17.2611 -17.1545 -17.1545 5.7552 5.7552 12.0875 12.0875 12.1553 12.1553 12.6708 12.6708 18.0469 18.0469 18.4318 18.4318 19.0686 19.0686 20.6933 20.6933 k = 0.4760 0.0416 0.6124 ( 1615 PWs) bands (ev): -41.0010 -41.0010 -17.8626 -17.8626 -17.2618 -17.2618 -17.1529 -17.1529 5.7524 5.7524 12.0744 12.0744 12.1380 12.1380 12.7132 12.7132 17.9854 17.9854 18.4647 18.4647 19.0781 19.0781 20.6861 20.6861 k = 0.4712 0.0500 0.6124 ( 1615 PWs) bands (ev): -41.0011 -41.0011 -17.8627 -17.8627 -17.2626 -17.2626 -17.1512 -17.1512 5.7491 5.7491 12.0617 12.0617 12.1180 12.1180 12.7605 12.7605 17.9214 17.9214 18.4940 18.4940 19.0898 19.0898 20.6841 20.6841 k = 0.4663 0.0583 0.6124 ( 1613 PWs) bands (ev): -41.0012 -41.0012 -17.8629 -17.8629 -17.2635 -17.2635 -17.1491 -17.1491 5.7454 5.7454 12.0491 12.0491 12.0966 12.0966 12.8113 12.8113 17.8551 17.8551 18.5196 18.5196 19.1036 19.1036 20.6869 20.6869 k = 0.4615 0.0666 0.6124 ( 1611 PWs) bands (ev): -41.0013 -41.0013 -17.8630 -17.8630 -17.2644 -17.2644 -17.1469 -17.1469 5.7414 5.7414 12.0362 12.0362 12.0754 12.0754 12.8646 12.8646 17.7870 17.7870 18.5418 18.5418 19.1191 19.1191 20.6942 20.6942 k = 0.4567 0.0749 0.6124 ( 1611 PWs) bands (ev): -41.0015 -41.0015 -17.8632 -17.8632 -17.2655 -17.2655 -17.1446 -17.1446 5.7371 5.7371 12.0220 12.0220 12.0557 12.0557 12.9195 12.9195 17.7175 17.7175 18.5607 18.5607 19.1362 19.1362 20.7056 20.7056 k = 0.4519 0.0833 0.6124 ( 1611 PWs) bands (ev): -41.0016 -41.0016 -17.8635 -17.8635 -17.2666 -17.2666 -17.1421 -17.1421 5.7326 5.7326 12.0054 12.0054 12.0392 12.0392 12.9754 12.9754 17.6470 17.6470 18.5767 18.5767 19.1545 19.1545 20.7206 20.7206 k = 0.4471 0.0916 0.6124 ( 1613 PWs) bands (ev): -41.0018 -41.0018 -17.8637 -17.8637 -17.2677 -17.2677 -17.1396 -17.1396 5.7281 5.7281 11.9864 11.9864 12.0263 12.0263 13.0319 13.0319 17.5761 17.5761 18.5902 18.5902 19.1736 19.1736 20.7387 20.7387 k = 0.4423 0.0999 0.6124 ( 1613 PWs) bands (ev): -41.0019 -41.0019 -17.8639 -17.8639 -17.2689 -17.2689 -17.1370 -17.1370 5.7235 5.7235 11.9662 11.9662 12.0159 12.0159 13.0883 13.0883 17.5052 17.5052 18.6013 18.6013 19.1931 19.1931 20.7595 20.7595 k = 0.4375 0.1083 0.6124 ( 1616 PWs) bands (ev): -41.0020 -41.0020 -17.8642 -17.8642 -17.2700 -17.2700 -17.1344 -17.1344 5.7189 5.7189 11.9459 11.9459 12.0072 12.0072 13.1443 13.1443 17.4351 17.4351 18.6106 18.6106 19.2126 19.2126 20.7823 20.7823 k = 0.4327 0.1166 0.6124 ( 1610 PWs) bands (ev): -41.0022 -41.0022 -17.8644 -17.8644 -17.2712 -17.2712 -17.1319 -17.1319 5.7144 5.7144 11.9261 11.9261 11.9996 11.9996 13.1993 13.1993 17.3663 17.3663 18.6182 18.6182 19.2318 19.2318 20.8065 20.8065 k = 0.4279 0.1249 0.6124 ( 1612 PWs) bands (ev): -41.0023 -41.0023 -17.8647 -17.8647 -17.2722 -17.2722 -17.1295 -17.1295 5.7100 5.7100 11.9073 11.9073 11.9930 11.9930 13.2529 13.2529 17.2994 17.2994 18.6244 18.6244 19.2504 19.2504 20.8317 20.8317 k = 0.4231 0.1332 0.6124 ( 1612 PWs) bands (ev): -41.0024 -41.0024 -17.8649 -17.8649 -17.2733 -17.2733 -17.1271 -17.1271 5.7058 5.7058 11.8896 11.8896 11.9871 11.9871 13.3045 13.3045 17.2350 17.2350 18.6295 18.6295 19.2681 19.2681 20.8573 20.8573 k = 0.4183 0.1416 0.6124 ( 1616 PWs) bands (ev): -41.0026 -41.0026 -17.8651 -17.8651 -17.2742 -17.2742 -17.1249 -17.1249 5.7018 5.7018 11.8733 11.8733 11.9819 11.9819 13.3536 13.3536 17.1739 17.1739 18.6336 18.6336 19.2846 19.2846 20.8827 20.8827 k = 0.4135 0.1499 0.6124 ( 1618 PWs) bands (ev): -41.0027 -41.0027 -17.8654 -17.8654 -17.2751 -17.2751 -17.1229 -17.1229 5.6982 5.6982 11.8585 11.8585 11.9773 11.9773 13.3997 13.3997 17.1168 17.1168 18.6369 18.6369 19.2999 19.2999 20.9073 20.9073 k = 0.4087 0.1582 0.6124 ( 1618 PWs) bands (ev): -41.0028 -41.0028 -17.8656 -17.8656 -17.2759 -17.2759 -17.1211 -17.1211 5.6948 5.6948 11.8452 11.8452 11.9733 11.9733 13.4421 13.4421 17.0642 17.0642 18.6396 18.6396 19.3137 19.3137 20.9308 20.9308 k = 0.4038 0.1665 0.6124 ( 1615 PWs) bands (ev): -41.0029 -41.0029 -17.8657 -17.8657 -17.2766 -17.2766 -17.1194 -17.1194 5.6918 5.6918 11.8335 11.8335 11.9699 11.9699 13.4804 13.4804 17.0170 17.0170 18.6418 18.6418 19.3259 19.3259 20.9525 20.9525 k = 0.3990 0.1749 0.6124 ( 1621 PWs) bands (ev): -41.0029 -41.0029 -17.8659 -17.8659 -17.2772 -17.2772 -17.1180 -17.1180 5.6893 5.6893 11.8236 11.8236 11.9670 11.9670 13.5140 13.5140 16.9756 16.9756 18.6435 18.6435 19.3364 19.3364 20.9719 20.9719 k = 0.3942 0.1832 0.6124 ( 1619 PWs) bands (ev): -41.0030 -41.0030 -17.8660 -17.8660 -17.2778 -17.2778 -17.1168 -17.1168 5.6871 5.6871 11.8154 11.8154 11.9646 11.9646 13.5424 13.5424 16.9409 16.9409 18.6448 18.6448 19.3451 19.3451 20.9887 20.9887 k = 0.3894 0.1915 0.6124 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8661 -17.8661 -17.2782 -17.2782 -17.1159 -17.1159 5.6854 5.6854 11.8090 11.8090 11.9628 11.9628 13.5650 13.5650 16.9132 16.9132 18.6457 18.6457 19.3520 19.3520 21.0024 21.0024 k = 0.3846 0.1999 0.6124 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8662 -17.8662 -17.2784 -17.2784 -17.1152 -17.1152 5.6842 5.6842 11.8044 11.8044 11.9616 11.9616 13.5814 13.5814 16.8930 16.8930 18.6464 18.6464 19.3569 19.3569 21.0125 21.0125 k = 0.3798 0.2082 0.6124 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2786 -17.2786 -17.1148 -17.1148 5.6834 5.6834 11.8016 11.8016 11.9608 11.9608 13.5914 13.5914 16.8808 16.8808 18.6468 18.6468 19.3598 19.3598 21.0187 21.0187 k = 0.3750 0.2165 0.6124 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.3750 0.2165 0.6124 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.3702 0.2137 0.6045 ( 1620 PWs) bands (ev): -41.0035 -41.0035 -17.8652 -17.8652 -17.2790 -17.2790 -17.1130 -17.1130 5.7159 5.7159 11.7077 11.7077 11.9689 11.9689 13.5267 13.5267 16.9698 16.9698 18.6163 18.6163 19.3786 19.3786 21.1467 21.1467 k = 0.3654 0.2110 0.5967 ( 1620 PWs) bands (ev): -41.0039 -41.0039 -17.8642 -17.8642 -17.2793 -17.2793 -17.1111 -17.1111 5.7480 5.7480 11.6162 11.6162 11.9784 11.9784 13.4608 13.4608 17.0637 17.0637 18.5847 18.5847 19.3961 19.3961 21.1201 21.1201 k = 0.3606 0.2082 0.5888 ( 1620 PWs) bands (ev): -41.0043 -41.0043 -17.8631 -17.8631 -17.2795 -17.2795 -17.1090 -17.1090 5.7792 5.7792 11.5266 11.5266 11.9890 11.9890 13.3974 13.3974 17.1584 17.1584 18.5521 18.5521 19.4131 19.4131 21.0925 21.0925 k = 0.3558 0.2054 0.5810 ( 1616 PWs) bands (ev): -41.0048 -41.0048 -17.8621 -17.8621 -17.2795 -17.2795 -17.1067 -17.1067 5.8091 5.8091 11.4396 11.4396 12.0005 12.0005 13.3364 13.3364 17.2535 17.2535 18.5185 18.5185 19.4297 19.4297 21.0640 21.0640 k = 0.3510 0.2026 0.5731 ( 1608 PWs) bands (ev): -41.0053 -41.0053 -17.8610 -17.8610 -17.2794 -17.2794 -17.1042 -17.1042 5.8376 5.8376 11.3553 11.3553 12.0132 12.0132 13.2780 13.2780 17.3487 17.3487 18.4840 18.4840 19.4456 19.4456 21.0348 21.0348 k = 0.3462 0.1999 0.5653 ( 1608 PWs) bands (ev): -41.0059 -41.0059 -17.8600 -17.8600 -17.2791 -17.2791 -17.1015 -17.1015 5.8644 5.8644 11.2744 11.2744 12.0269 12.0269 13.2221 13.2221 17.4438 17.4438 18.4486 18.4486 19.4609 19.4609 21.0049 21.0049 k = 0.3413 0.1971 0.5574 ( 1608 PWs) bands (ev): -41.0065 -41.0065 -17.8589 -17.8589 -17.2787 -17.2787 -17.0986 -17.0986 5.8890 5.8890 11.1972 11.1972 12.0417 12.0417 13.1689 13.1689 17.5384 17.5384 18.4124 18.4124 19.4753 19.4753 20.9744 20.9744 k = 0.3365 0.1943 0.5496 ( 1612 PWs) bands (ev): -41.0072 -41.0072 -17.8577 -17.8577 -17.2780 -17.2780 -17.0956 -17.0956 5.9113 5.9113 11.1240 11.1240 12.0577 12.0577 13.1183 13.1183 17.6321 17.6321 18.3753 18.3753 19.4888 19.4888 20.9434 20.9434 k = 0.3317 0.1915 0.5417 ( 1612 PWs) bands (ev): -41.0079 -41.0079 -17.8565 -17.8565 -17.2771 -17.2771 -17.0925 -17.0925 5.9308 5.9308 11.0554 11.0554 12.0748 12.0748 13.0706 13.0706 17.7246 17.7246 18.3374 18.3374 19.5013 19.5013 20.9120 20.9120 k = 0.3269 0.1887 0.5339 ( 1612 PWs) bands (ev): -41.0087 -41.0087 -17.8553 -17.8553 -17.2760 -17.2760 -17.0892 -17.0892 5.9473 5.9473 10.9917 10.9917 12.0932 12.0932 13.0256 13.0256 17.8154 17.8154 18.2987 18.2987 19.5128 19.5128 20.8803 20.8803 k = 0.3221 0.1860 0.5260 ( 1608 PWs) bands (ev): -41.0095 -41.0095 -17.8540 -17.8540 -17.2747 -17.2747 -17.0858 -17.0858 5.9603 5.9603 10.9333 10.9333 12.1129 12.1129 12.9835 12.9835 17.9042 17.9042 18.2592 18.2592 19.5230 19.5230 20.8484 20.8484 k = 0.3173 0.1832 0.5182 ( 1608 PWs) bands (ev): -41.0104 -41.0104 -17.8526 -17.8526 -17.2731 -17.2731 -17.0823 -17.0823 5.9697 5.9697 10.8807 10.8807 12.1338 12.1338 12.9443 12.9443 17.9904 17.9904 18.2191 18.2191 19.5319 19.5319 20.8165 20.8165 k = 0.3125 0.1804 0.5103 ( 1608 PWs) bands (ev): -41.0113 -41.0113 -17.8512 -17.8512 -17.2712 -17.2712 -17.0787 -17.0787 5.9751 5.9751 10.8341 10.8341 12.1562 12.1562 12.9080 12.9080 18.0735 18.0735 18.1783 18.1783 19.5395 19.5395 20.7846 20.7846 k = 0.3077 0.1776 0.5025 ( 1612 PWs) bands (ev): -41.0123 -41.0123 -17.8496 -17.8496 -17.2691 -17.2691 -17.0750 -17.0750 5.9762 5.9762 10.7939 10.7939 12.1798 12.1798 12.8747 12.8747 18.1361 18.1361 18.1538 18.1538 19.5456 19.5456 20.7529 20.7529 k = 0.3029 0.1749 0.4946 ( 1604 PWs) bands (ev): -41.0134 -41.0134 -17.8479 -17.8479 -17.2668 -17.2668 -17.0713 -17.0713 5.9729 5.9729 10.7604 10.7604 12.2050 12.2050 12.8444 12.8444 18.0945 18.0945 18.2288 18.2288 19.5502 19.5502 20.7215 20.7215 k = 0.2981 0.1721 0.4868 ( 1604 PWs) bands (ev): -41.0145 -41.0145 -17.8460 -17.8460 -17.2642 -17.2642 -17.0675 -17.0675 5.9648 5.9648 10.7338 10.7338 12.2315 12.2315 12.8171 12.8171 18.0519 18.0519 18.2997 18.2997 19.5532 19.5532 20.6906 20.6906 k = 0.2933 0.1693 0.4789 ( 1610 PWs) bands (ev): -41.0156 -41.0156 -17.8440 -17.8440 -17.2613 -17.2613 -17.0636 -17.0636 5.9519 5.9519 10.7144 10.7144 12.2595 12.2595 12.7928 12.7928 18.0088 18.0088 18.3655 18.3655 19.5545 19.5545 20.6602 20.6602 k = 0.2885 0.1665 0.4711 ( 1610 PWs) bands (ev): -41.0169 -41.0169 -17.8419 -17.8419 -17.2582 -17.2582 -17.0597 -17.0597 5.9341 5.9341 10.7023 10.7023 12.2891 12.2891 12.7716 12.7716 17.9652 17.9652 18.4257 18.4257 19.5541 19.5541 20.6305 20.6305 k = 0.2837 0.1638 0.4632 ( 1610 PWs) bands (ev): -41.0181 -41.0181 -17.8396 -17.8396 -17.2548 -17.2548 -17.0558 -17.0558 5.9113 5.9113 10.6975 10.6975 12.3201 12.3201 12.7536 12.7536 17.9211 17.9211 18.4798 18.4798 19.5518 19.5518 20.6015 20.6015 k = 0.2788 0.1610 0.4554 ( 1610 PWs) bands (ev): -41.0195 -41.0195 -17.8371 -17.8371 -17.2512 -17.2512 -17.0519 -17.0519 5.8835 5.8835 10.7001 10.7001 12.3527 12.3527 12.7387 12.7387 17.8766 17.8766 18.5274 18.5274 19.5477 19.5477 20.5734 20.5734 k = 0.2740 0.1582 0.4475 ( 1608 PWs) bands (ev): -41.0209 -41.0209 -17.8344 -17.8344 -17.2473 -17.2473 -17.0479 -17.0479 5.8508 5.8508 10.7101 10.7101 12.3869 12.3869 12.7269 12.7269 17.8318 17.8318 18.5681 18.5681 19.5417 19.5417 20.5461 20.5461 k = 0.2692 0.1554 0.4397 ( 1608 PWs) bands (ev): -41.0223 -41.0223 -17.8314 -17.8314 -17.2432 -17.2432 -17.0439 -17.0439 5.8134 5.8134 10.7274 10.7274 12.4227 12.4227 12.7182 12.7182 17.7867 17.7867 18.6016 18.6016 19.5338 19.5338 20.5195 20.5195 k = 0.2644 0.1527 0.4318 ( 1602 PWs) bands (ev): -41.0238 -41.0238 -17.8283 -17.8283 -17.2388 -17.2388 -17.0400 -17.0400 5.7714 5.7714 10.7518 10.7518 12.4601 12.4601 12.7128 12.7128 17.7413 17.7413 18.6278 18.6278 19.5239 19.5239 20.4937 20.4937 k = 0.2596 0.1499 0.4240 ( 1606 PWs) bands (ev): -41.0254 -41.0254 -17.8250 -17.8250 -17.2343 -17.2343 -17.0360 -17.0360 5.7251 5.7251 10.7832 10.7832 12.4992 12.4992 12.7105 12.7105 17.6957 17.6957 18.6465 18.6465 19.5120 19.5120 20.4684 20.4684 k = 0.2548 0.1471 0.4161 ( 1604 PWs) bands (ev): -41.0270 -41.0270 -17.8214 -17.8214 -17.2295 -17.2295 -17.0320 -17.0320 5.6746 5.6746 10.8213 10.8213 12.5398 12.5398 12.7115 12.7115 17.6500 17.6500 18.6577 18.6577 19.4982 19.4982 20.4435 20.4435 k = 0.2500 0.1443 0.4082 ( 1604 PWs) bands (ev): -41.0286 -41.0286 -17.8176 -17.8176 -17.2245 -17.2245 -17.0281 -17.0281 5.6202 5.6202 10.8659 10.8659 12.5822 12.5822 12.7157 12.7157 17.6041 17.6041 18.6617 18.6617 19.4823 19.4823 20.4186 20.4186 k = 0.2452 0.1416 0.4004 ( 1604 PWs) bands (ev): -41.0304 -41.0304 -17.8136 -17.8136 -17.2193 -17.2193 -17.0242 -17.0242 5.5623 5.5623 10.9167 10.9167 12.6262 12.6262 12.7231 12.7231 17.5582 17.5582 18.6586 18.6586 19.4645 19.4645 20.3935 20.3935 k = 0.2404 0.1388 0.3925 ( 1608 PWs) bands (ev): -41.0321 -41.0321 -17.8093 -17.8093 -17.2139 -17.2139 -17.0203 -17.0203 5.5012 5.5012 10.9735 10.9735 12.6718 12.6718 12.7338 12.7338 17.5123 17.5123 18.6486 18.6486 19.4447 19.4447 20.3680 20.3680 k = 0.2356 0.1360 0.3847 ( 1608 PWs) bands (ev): -41.0339 -41.0339 -17.8048 -17.8048 -17.2084 -17.2084 -17.0164 -17.0164 5.4371 5.4371 11.0359 11.0359 12.7189 12.7189 12.7480 12.7480 17.4663 17.4663 18.6323 18.6323 19.4229 19.4229 20.3416 20.3416 k = 0.2308 0.1332 0.3768 ( 1602 PWs) bands (ev): -41.0358 -41.0358 -17.8001 -17.8001 -17.2026 -17.2026 -17.0126 -17.0126 5.3703 5.3703 11.1037 11.1037 12.7619 12.7619 12.7711 12.7711 17.4205 17.4205 18.6099 18.6099 19.3991 19.3991 20.3141 20.3141 k = 0.2260 0.1305 0.3690 ( 1606 PWs) bands (ev): -41.0377 -41.0377 -17.7952 -17.7952 -17.1967 -17.1967 -17.0088 -17.0088 5.3013 5.3013 11.1766 11.1766 12.7843 12.7843 12.8198 12.8198 17.3747 17.3747 18.5820 18.5820 19.3735 19.3735 20.2852 20.2852 k = 0.2212 0.1277 0.3611 ( 1602 PWs) bands (ev): -41.0396 -41.0396 -17.7900 -17.7900 -17.1906 -17.1906 -17.0051 -17.0051 5.2302 5.2302 11.2542 11.2542 12.8081 12.8081 12.8720 12.8720 17.3292 17.3292 18.5490 18.5490 19.3459 19.3459 20.2548 20.2548 k = 0.2163 0.1249 0.3533 ( 1602 PWs) bands (ev): -41.0416 -41.0416 -17.7846 -17.7846 -17.1843 -17.1843 -17.0014 -17.0014 5.1574 5.1574 11.3364 11.3364 12.8350 12.8350 12.9261 12.9261 17.2838 17.2838 18.5114 18.5114 19.3166 19.3166 20.2225 20.2225 k = 0.2115 0.1221 0.3454 ( 1602 PWs) bands (ev): -41.0436 -41.0436 -17.7791 -17.7791 -17.1779 -17.1779 -16.9978 -16.9978 5.0831 5.0831 11.4229 11.4229 12.8651 12.8651 12.9818 12.9818 17.2387 17.2387 18.4695 18.4695 19.2854 19.2854 20.1884 20.1884 k = 0.2067 0.1194 0.3376 ( 1602 PWs) bands (ev): -41.0457 -41.0457 -17.7734 -17.7734 -17.1713 -17.1713 -16.9942 -16.9942 5.0077 5.0077 11.5133 11.5133 12.8984 12.8984 13.0392 13.0392 17.1939 17.1939 18.4239 18.4239 19.2524 19.2524 20.1522 20.1522 k = 0.2019 0.1166 0.3297 ( 1610 PWs) bands (ev): -41.0478 -41.0478 -17.7674 -17.7674 -17.1646 -17.1646 -16.9907 -16.9907 4.9313 4.9313 11.6075 11.6075 12.9350 12.9350 13.0982 13.0982 17.1495 17.1495 18.3750 18.3750 19.2178 19.2178 20.1140 20.1140 k = 0.1971 0.1138 0.3219 ( 1610 PWs) bands (ev): -41.0499 -41.0499 -17.7614 -17.7614 -17.1577 -17.1577 -16.9873 -16.9873 4.8542 4.8542 11.7052 11.7052 12.9747 12.9747 13.1589 13.1589 17.1054 17.1054 18.3232 18.3232 19.1815 19.1815 20.0737 20.0737 k = 0.1923 0.1110 0.3140 ( 1608 PWs) bands (ev): -41.0520 -41.0520 -17.7552 -17.7552 -17.1508 -17.1508 -16.9839 -16.9839 4.7767 4.7767 11.8062 11.8062 13.0177 13.0177 13.2212 13.2212 17.0618 17.0618 18.2689 18.2689 19.1437 19.1437 20.0314 20.0314 k = 0.1875 0.1083 0.3062 ( 1604 PWs) bands (ev): -41.0541 -41.0541 -17.7488 -17.7488 -17.1437 -17.1437 -16.9806 -16.9806 4.6989 4.6989 11.9102 11.9102 13.0640 13.0640 13.2850 13.2850 17.0187 17.0187 18.2123 18.2123 19.1042 19.1042 19.9871 19.9871 k = 0.1827 0.1055 0.2983 ( 1604 PWs) bands (ev): -41.0563 -41.0563 -17.7424 -17.7424 -17.1364 -17.1364 -16.9773 -16.9773 4.6210 4.6210 12.0172 12.0172 13.1134 13.1134 13.3504 13.3504 16.9761 16.9761 18.1539 18.1539 19.0633 19.0633 19.9409 19.9409 k = 0.1779 0.1027 0.2905 ( 1604 PWs) bands (ev): -41.0585 -41.0585 -17.7359 -17.7359 -17.1291 -17.1291 -16.9741 -16.9741 4.5433 4.5433 12.1269 12.1269 13.1659 13.1659 13.4173 13.4173 16.9340 16.9340 18.0939 18.0939 19.0210 19.0210 19.8929 19.8929 k = 0.1731 0.0999 0.2826 ( 1606 PWs) bands (ev): -41.0607 -41.0607 -17.7293 -17.7293 -17.1217 -17.1217 -16.9710 -16.9710 4.4659 4.4659 12.2390 12.2390 13.2217 13.2217 13.4857 13.4857 16.8926 16.8926 18.0327 18.0327 18.9772 18.9772 19.8431 19.8431 k = 0.1683 0.0972 0.2748 ( 1604 PWs) bands (ev): -41.0629 -41.0629 -17.7226 -17.7226 -17.1142 -17.1142 -16.9680 -16.9680 4.3890 4.3890 12.3535 12.3535 13.2806 13.2806 13.5555 13.5555 16.8518 16.8518 17.9705 17.9705 18.9322 18.9322 19.7916 19.7916 k = 0.1635 0.0944 0.2669 ( 1604 PWs) bands (ev): -41.0651 -41.0651 -17.7159 -17.7159 -17.1066 -17.1066 -16.9650 -16.9650 4.3128 4.3128 12.4702 12.4702 13.3427 13.3427 13.6267 13.6267 16.8118 16.8118 17.9077 17.9077 18.8859 18.8859 19.7385 19.7385 k = 0.1587 0.0916 0.2591 ( 1604 PWs) bands (ev): -41.0672 -41.0672 -17.7093 -17.7093 -17.0989 -17.0989 -16.9622 -16.9622 4.2373 4.2373 12.5889 12.5889 13.4079 13.4079 13.6993 13.6993 16.7724 16.7724 17.8444 17.8444 18.8383 18.8383 19.6838 19.6838 k = 0.1538 0.0888 0.2512 ( 1608 PWs) bands (ev): -41.0694 -41.0694 -17.7026 -17.7026 -17.0912 -17.0912 -16.9594 -16.9594 4.1627 4.1627 12.7094 12.7094 13.4762 13.4762 13.7731 13.7731 16.7338 16.7338 17.7809 17.7809 18.7895 18.7895 19.6277 19.6277 k = 0.1490 0.0860 0.2434 ( 1604 PWs) bands (ev): -41.0716 -41.0716 -17.6959 -17.6959 -17.0834 -17.0834 -16.9566 -16.9566 4.0893 4.0893 12.8316 12.8316 13.5476 13.5476 13.8482 13.8482 16.6960 16.6960 17.7174 17.7174 18.7397 18.7397 19.5702 19.5702 k = 0.1442 0.0833 0.2355 ( 1600 PWs) bands (ev): -41.0737 -41.0737 -17.6893 -17.6893 -17.0755 -17.0755 -16.9540 -16.9540 4.0170 4.0170 12.9554 12.9554 13.6221 13.6221 13.9245 13.9245 16.6591 16.6591 17.6541 17.6541 18.6887 18.6887 19.5113 19.5113 k = 0.1394 0.0805 0.2277 ( 1600 PWs) bands (ev): -41.0759 -41.0759 -17.6828 -17.6828 -17.0677 -17.0677 -16.9515 -16.9515 3.9460 3.9460 13.0805 13.0805 13.6996 13.6996 14.0020 14.0020 16.6230 16.6230 17.5913 17.5913 18.6367 18.6367 19.4510 19.4510 k = 0.1346 0.0777 0.2198 ( 1600 PWs) bands (ev): -41.0780 -41.0780 -17.6763 -17.6763 -17.0598 -17.0598 -16.9490 -16.9490 3.8764 3.8764 13.2069 13.2069 13.7802 13.7802 14.0805 14.0805 16.5878 16.5878 17.5292 17.5292 18.5837 18.5837 19.3895 19.3895 k = 0.1298 0.0749 0.2120 ( 1600 PWs) bands (ev): -41.0801 -41.0801 -17.6700 -17.6700 -17.0520 -17.0520 -16.9466 -16.9466 3.8084 3.8084 13.3343 13.3343 13.8637 13.8637 14.1600 14.1600 16.5536 16.5536 17.4679 17.4679 18.5297 18.5297 19.3266 19.3266 k = 0.1250 0.0722 0.2041 ( 1608 PWs) bands (ev): -41.0821 -41.0821 -17.6638 -17.6638 -17.0441 -17.0441 -16.9443 -16.9443 3.7420 3.7420 13.4627 13.4627 13.9502 13.9502 14.2404 14.2404 16.5204 16.5204 17.4077 17.4077 18.4748 18.4748 19.2625 19.2625 k = 0.1202 0.0694 0.1963 ( 1600 PWs) bands (ev): -41.0841 -41.0841 -17.6577 -17.6577 -17.0363 -17.0363 -16.9421 -16.9421 3.6773 3.6773 13.5919 13.5919 14.0397 14.0397 14.3216 14.3216 16.4881 16.4881 17.3486 17.3486 18.4189 18.4189 19.1971 19.1971 k = 0.1154 0.0666 0.1884 ( 1600 PWs) bands (ev): -41.0861 -41.0861 -17.6518 -17.6518 -17.0286 -17.0286 -16.9399 -16.9399 3.6144 3.6144 13.7218 13.7218 14.1320 14.1320 14.4036 14.4036 16.4569 16.4569 17.2910 17.2910 18.3622 18.3622 19.1303 19.1303 k = 0.1106 0.0638 0.1806 ( 1600 PWs) bands (ev): -41.0880 -41.0880 -17.6460 -17.6460 -17.0209 -17.0209 -16.9379 -16.9379 3.5534 3.5534 13.8520 13.8520 14.2273 14.2273 14.4863 14.4863 16.4267 16.4267 17.2349 17.2349 18.3047 18.3047 19.0623 19.0623 k = 0.1058 0.0611 0.1727 ( 1596 PWs) bands (ev): -41.0899 -41.0899 -17.6404 -17.6404 -17.0133 -17.0133 -16.9359 -16.9359 3.4944 3.4944 13.9826 13.9826 14.3254 14.3254 14.5695 14.5695 16.3976 16.3976 17.1806 17.1806 18.2464 18.2464 18.9929 18.9929 k = 0.1010 0.0583 0.1649 ( 1592 PWs) bands (ev): -41.0917 -41.0917 -17.6350 -17.6350 -17.0059 -17.0059 -16.9340 -16.9340 3.4375 3.4375 14.1134 14.1134 14.4263 14.4263 14.6532 14.6532 16.3697 16.3697 17.1282 17.1282 18.1873 18.1873 18.9221 18.9221 k = 0.0962 0.0555 0.1570 ( 1592 PWs) bands (ev): -41.0935 -41.0935 -17.6298 -17.6298 -16.9985 -16.9985 -16.9323 -16.9323 3.3828 3.3828 14.2440 14.2440 14.5300 14.5300 14.7373 14.7373 16.3428 16.3428 17.0778 17.0778 18.1275 18.1275 18.8498 18.8498 k = 0.0913 0.0527 0.1492 ( 1588 PWs) bands (ev): -41.0952 -41.0952 -17.6249 -17.6249 -16.9914 -16.9914 -16.9305 -16.9305 3.3302 3.3302 14.3744 14.3744 14.6364 14.6364 14.8216 14.8216 16.3172 16.3172 17.0297 17.0297 18.0670 18.0670 18.7762 18.7762 k = 0.0865 0.0500 0.1413 ( 1592 PWs) bands (ev): -41.0968 -41.0968 -17.6201 -17.6201 -16.9844 -16.9844 -16.9289 -16.9289 3.2799 3.2799 14.5042 14.5042 14.7455 14.7455 14.9060 14.9060 16.2927 16.2927 16.9841 16.9841 18.0058 18.0058 18.7010 18.7010 k = 0.0817 0.0472 0.1335 ( 1592 PWs) bands (ev): -41.0984 -41.0984 -17.6156 -17.6156 -16.9776 -16.9776 -16.9274 -16.9274 3.2320 3.2320 14.6333 14.6333 14.8573 14.8573 14.9904 14.9904 16.2694 16.2694 16.9411 16.9411 17.9441 17.9441 18.6243 18.6243 k = 0.0769 0.0444 0.1256 ( 1593 PWs) bands (ev): -41.0999 -41.0999 -17.6113 -17.6113 -16.9711 -16.9711 -16.9260 -16.9260 3.1865 3.1865 14.7614 14.7614 14.9718 14.9718 15.0746 15.0746 16.2473 16.2473 16.9010 16.9010 17.8819 17.8819 18.5460 18.5460 k = 0.0721 0.0416 0.1178 ( 1593 PWs) bands (ev): -41.1013 -41.1013 -17.6072 -17.6072 -16.9648 -16.9648 -16.9246 -16.9246 3.1434 3.1434 14.8881 14.8881 15.0888 15.0888 15.1584 15.1584 16.2265 16.2265 16.8640 16.8640 17.8192 17.8192 18.4661 18.4662 k = 0.0673 0.0389 0.1099 ( 1589 PWs) bands (ev): -41.1027 -41.1027 -17.6034 -17.6034 -16.9588 -16.9588 -16.9233 -16.9233 3.1029 3.1029 15.0130 15.0130 15.2083 15.2083 15.2418 15.2418 16.2070 16.2070 16.8305 16.8305 17.7563 17.7563 18.3847 18.3847 k = 0.0625 0.0361 0.1021 ( 1601 PWs) bands (ev): -41.1040 -41.1040 -17.5999 -17.5999 -16.9531 -16.9531 -16.9222 -16.9222 3.0649 3.0649 15.1357 15.1357 15.3240 15.3240 15.3307 15.3307 16.1887 16.1887 16.8007 16.8007 17.6931 17.6931 18.3016 18.3016 k = 0.0577 0.0333 0.0942 ( 1599 PWs) bands (ev): -41.1052 -41.1052 -17.5966 -17.5966 -16.9477 -16.9477 -16.9211 -16.9211 3.0295 3.0295 15.2556 15.2556 15.4057 15.4057 15.4549 15.4549 16.1718 16.1718 16.7753 16.7753 17.6300 17.6300 18.2168 18.2168 k = 0.0529 0.0305 0.0864 ( 1609 PWs) bands (ev): -41.1063 -41.1063 -17.5936 -17.5936 -16.9427 -16.9427 -16.9201 -16.9201 2.9968 2.9968 15.3719 15.3719 15.4860 15.4860 15.5818 15.5818 16.1561 16.1561 16.7547 16.7547 17.5670 17.5670 18.1305 18.1305 k = 0.0481 0.0278 0.0785 ( 1613 PWs) bands (ev): -41.1073 -41.1073 -17.5908 -17.5908 -16.9380 -16.9380 -16.9191 -16.9191 2.9669 2.9669 15.4837 15.4837 15.5645 15.5645 15.7110 15.7110 16.1418 16.1418 16.7397 16.7397 17.5046 17.5046 18.0426 18.0426 k = 0.0433 0.0250 0.0707 ( 1615 PWs) bands (ev): -41.1082 -41.1082 -17.5883 -17.5883 -16.9337 -16.9337 -16.9183 -16.9183 2.9396 2.9396 15.5898 15.5898 15.6410 15.6410 15.8425 15.8425 16.1289 16.1289 16.7313 16.7313 17.4430 17.4430 17.9533 17.9533 k = 0.0385 0.0222 0.0628 ( 1623 PWs) bands (ev): -41.1091 -41.1091 -17.5860 -17.5860 -16.9298 -16.9298 -16.9176 -16.9176 2.9151 2.9151 15.6886 15.6886 15.7151 15.7151 15.9761 15.9761 16.1173 16.1173 16.7308 16.7308 17.3828 17.3828 17.8626 17.8626 k = 0.0337 0.0194 0.0550 ( 1629 PWs) bands (ev): -41.1098 -41.1098 -17.5840 -17.5840 -16.9264 -16.9264 -16.9169 -16.9169 2.8935 2.8935 15.7766 15.7766 15.7877 15.7877 16.1032 16.1032 16.1159 16.1159 16.7395 16.7395 17.3246 17.3246 17.7707 17.7707 k = 0.0288 0.0167 0.0471 ( 1633 PWs) bands (ev): -41.1104 -41.1104 -17.5823 -17.5823 -16.9233 -16.9233 -16.9163 -16.9163 2.8747 2.8747 15.8478 15.8478 15.8622 15.8622 16.0978 16.0978 16.2504 16.2504 16.7589 16.7589 17.2692 17.2692 17.6779 17.6779 k = 0.0240 0.0139 0.0393 ( 1633 PWs) bands (ev): -41.1110 -41.1110 -17.5808 -17.5808 -16.9207 -16.9207 -16.9159 -16.9159 2.8587 2.8587 15.9088 15.9088 15.9291 15.9291 16.0906 16.0906 16.3903 16.3903 16.7904 16.7904 17.2178 17.2178 17.5845 17.5845 k = 0.0192 0.0111 0.0314 ( 1637 PWs) bands (ev): -41.1114 -41.1114 -17.5796 -17.5796 -16.9186 -16.9186 -16.9155 -16.9155 2.8456 2.8456 15.9620 15.9620 15.9832 15.9832 16.0849 16.0849 16.5321 16.5321 16.8343 16.8343 17.1717 17.1717 17.4909 17.4909 k = 0.0144 0.0083 0.0236 ( 1639 PWs) bands (ev): -41.1118 -41.1118 -17.5787 -17.5787 -16.9169 -16.9169 -16.9152 -16.9152 2.8354 2.8354 16.0058 16.0058 16.0239 16.0239 16.0812 16.0812 16.6756 16.6756 16.8902 16.8902 17.1328 17.1328 17.3979 17.3979 k = 0.0096 0.0056 0.0157 ( 1639 PWs) bands (ev): -41.1120 -41.1120 -17.5780 -17.5780 -16.9157 -16.9157 -16.9149 -16.9149 2.8281 2.8281 16.0382 16.0382 16.0505 16.0505 16.0808 16.0808 16.8204 16.8204 16.9560 16.9560 17.1031 17.1031 17.3067 17.3067 k = 0.0048 0.0028 0.0079 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5776 -17.5776 -16.9150 -16.9150 -16.9148 -16.9148 2.8237 2.8237 16.0577 16.0577 16.0619 16.0619 16.0855 16.0855 16.9642 16.9642 17.0273 17.0273 17.0851 17.0851 17.2208 17.2208 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5775 -17.5775 -16.9148 -16.9148 -16.9148 -16.9148 2.8223 2.8223 16.0640 16.0640 16.0640 16.0640 16.0890 16.0890 17.0585 17.0585 17.0864 17.0864 17.0864 17.0864 17.1664 17.1664 k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5775 -17.5775 -16.9148 -16.9148 -16.9148 -16.9148 2.8223 2.8223 16.0640 16.0640 16.0640 16.0640 16.0890 16.0890 17.0585 17.0585 17.0864 17.0864 17.0864 17.0864 17.1664 17.1664 k = 0.0078 0.0045 0.0032 ( 1639 PWs) bands (ev): -41.1122 -41.1122 -17.5776 -17.5776 -16.9150 -16.9150 -16.9148 -16.9148 2.8237 2.8237 16.0570 16.0570 16.0626 16.0626 16.0856 16.0856 16.9856 16.9856 17.0005 17.0005 17.0842 17.0842 17.2508 17.2508 k = 0.0156 0.0090 0.0064 ( 1639 PWs) bands (ev): -41.1120 -41.1120 -17.5780 -17.5780 -16.9158 -16.9158 -16.9149 -16.9149 2.8280 2.8280 16.0330 16.0330 16.0581 16.0581 16.0785 16.0785 16.8749 16.8749 16.8888 16.8888 17.1007 17.1007 17.3725 17.3725 k = 0.0234 0.0135 0.0096 ( 1639 PWs) bands (ev): -41.1118 -41.1118 -17.5787 -17.5787 -16.9170 -16.9170 -16.9151 -16.9151 2.8353 2.8353 15.9915 15.9915 16.0492 16.0492 16.0691 16.0691 16.7667 16.7667 16.7813 16.7813 17.1273 17.1273 17.4995 17.4995 k = 0.0312 0.0180 0.0128 ( 1639 PWs) bands (ev): -41.1114 -41.1114 -17.5796 -17.5796 -16.9187 -16.9187 -16.9153 -16.9153 2.8454 2.8454 15.9352 15.9352 16.0341 16.0341 16.0543 16.0543 16.6661 16.6661 16.6820 16.6820 17.1613 17.1613 17.6290 17.6290 k = 0.0391 0.0226 0.0159 ( 1633 PWs) bands (ev): -41.1110 -41.1110 -17.5808 -17.5808 -16.9209 -16.9209 -16.9156 -16.9156 2.8584 2.8584 15.8671 15.8671 16.0095 16.0095 16.0303 16.0303 16.5774 16.5774 16.5945 16.5945 17.2007 17.2007 17.7604 17.7604 k = 0.0469 0.0271 0.0191 ( 1630 PWs) bands (ev): -41.1105 -41.1105 -17.5822 -17.5822 -16.9236 -16.9236 -16.9159 -16.9159 2.8742 2.8742 15.7891 15.7891 15.9718 15.9718 15.9928 15.9928 16.5052 16.5052 16.5228 16.5228 17.2436 17.2436 17.8933 17.8933 k = 0.0547 0.0316 0.0223 ( 1630 PWs) bands (ev): -41.1098 -41.1098 -17.5840 -17.5840 -16.9268 -16.9268 -16.9163 -16.9163 2.8929 2.8929 15.7031 15.7031 15.9184 15.9184 15.9385 15.9385 16.4527 16.4527 16.4698 16.4698 17.2885 17.2885 18.0273 18.0273 k = 0.0625 0.0361 0.0255 ( 1621 PWs) bands (ev): -41.1091 -41.1091 -17.5859 -17.5859 -16.9304 -16.9304 -16.9168 -16.9168 2.9144 2.9144 15.6102 15.6102 15.8491 15.8491 15.8675 15.8675 16.4201 16.4201 16.4356 16.4356 17.3345 17.3345 18.1624 18.1624 k = 0.0703 0.0406 0.0287 ( 1615 PWs) bands (ev): -41.1083 -41.1083 -17.5882 -17.5882 -16.9344 -16.9344 -16.9174 -16.9174 2.9386 2.9386 15.5115 15.5115 15.7669 15.7669 15.7830 15.7830 16.4041 16.4041 16.4177 16.4177 17.3809 17.3809 18.2983 18.2983 k = 0.0781 0.0451 0.0319 ( 1606 PWs) bands (ev): -41.1073 -41.1073 -17.5907 -17.5907 -16.9388 -16.9388 -16.9180 -16.9180 2.9657 2.9657 15.4078 15.4078 15.6753 15.6753 15.6894 15.6894 16.4006 16.4006 16.4123 16.4123 17.4269 17.4269 18.4350 18.4350 k = 0.0859 0.0496 0.0351 ( 1600 PWs) bands (ev): -41.1063 -41.1063 -17.5935 -17.5935 -16.9437 -16.9437 -16.9186 -16.9186 2.9955 2.9955 15.2997 15.2997 15.5778 15.5778 15.5901 15.5901 16.4062 16.4062 16.4162 16.4162 17.4725 17.4725 18.5723 18.5723 k = 0.0938 0.0541 0.0383 ( 1606 PWs) bands (ev): -41.1052 -41.1052 -17.5965 -17.5965 -16.9489 -16.9489 -16.9193 -16.9193 3.0281 3.0281 15.1877 15.1877 15.4767 15.4767 15.4875 15.4875 16.4183 16.4183 16.4270 16.4270 17.5172 17.5172 18.7101 18.7101 k = 0.1016 0.0586 0.0415 ( 1606 PWs) bands (ev): -41.1041 -41.1041 -17.5998 -17.5998 -16.9545 -16.9545 -16.9201 -16.9201 3.0633 3.0633 15.0723 15.0723 15.3737 15.3737 15.3833 15.3833 16.4355 16.4355 16.4432 16.4432 17.5611 17.5611 18.8484 18.8484 k = 0.1094 0.0631 0.0447 ( 1606 PWs) bands (ev): -41.1028 -41.1028 -17.6034 -17.6034 -16.9604 -16.9604 -16.9209 -16.9209 3.1011 3.1011 14.9538 14.9538 15.2698 15.2698 15.2786 15.2786 16.4568 16.4568 16.4636 16.4636 17.6039 17.6039 18.9869 18.9869 k = 0.1172 0.0677 0.0478 ( 1606 PWs) bands (ev): -41.1015 -41.1015 -17.6072 -17.6072 -16.9666 -16.9666 -16.9218 -16.9218 3.1416 3.1416 14.8326 14.8326 15.1659 15.1659 15.1739 15.1739 16.4814 16.4814 16.4875 16.4875 17.6459 17.6459 19.1256 19.1256 k = 0.1250 0.0722 0.0510 ( 1594 PWs) bands (ev): -41.1001 -41.1001 -17.6114 -17.6114 -16.9730 -16.9730 -16.9227 -16.9227 3.1847 3.1847 14.7090 14.7090 15.0624 15.0624 15.0697 15.0697 16.5090 16.5090 16.5145 16.5145 17.6869 17.6869 19.2644 19.2644 k = 0.1328 0.0767 0.0542 ( 1594 PWs) bands (ev): -41.0986 -41.0986 -17.6157 -17.6157 -16.9798 -16.9798 -16.9236 -16.9236 3.2302 3.2302 14.5831 14.5831 14.9596 14.9596 14.9665 14.9665 16.5391 16.5391 16.5442 16.5442 17.7271 17.7271 19.4033 19.4033 k = 0.1406 0.0812 0.0574 ( 1594 PWs) bands (ev): -41.0970 -41.0970 -17.6203 -17.6203 -16.9868 -16.9868 -16.9247 -16.9247 3.2783 3.2783 14.4553 14.4553 14.8578 14.8578 14.8643 14.8643 16.5716 16.5716 16.5764 16.5764 17.7665 17.7665 19.5420 19.5420 k = 0.1484 0.0857 0.0606 ( 1594 PWs) bands (ev): -41.0954 -41.0954 -17.6252 -17.6252 -16.9939 -16.9939 -16.9257 -16.9257 3.3288 3.3288 14.3258 14.3258 14.7573 14.7573 14.7634 14.7634 16.6063 16.6063 16.6108 16.6108 17.8053 17.8053 19.6806 19.6806 k = 0.1562 0.0902 0.0638 ( 1594 PWs) bands (ev): -41.0938 -41.0938 -17.6304 -17.6304 -17.0013 -17.0013 -16.9268 -16.9268 3.3816 3.3816 14.1947 14.1947 14.6582 14.6582 14.6640 14.6640 16.6430 16.6430 16.6472 16.6472 17.8436 17.8436 19.8189 19.8189 k = 0.1641 0.0947 0.0670 ( 1591 PWs) bands (ev): -41.0920 -41.0920 -17.6357 -17.6357 -17.0088 -17.0088 -16.9279 -16.9279 3.4368 3.4368 14.0624 14.0624 14.5605 14.5605 14.5661 14.5661 16.6816 16.6816 16.6855 16.6855 17.8814 17.8814 19.9568 19.9568 k = 0.1719 0.0992 0.0702 ( 1591 PWs) bands (ev): -41.0902 -41.0902 -17.6414 -17.6414 -17.0164 -17.0164 -16.9290 -16.9290 3.4943 3.4943 13.9289 13.9289 14.4645 14.4645 14.4699 14.4699 16.7219 16.7219 16.7257 16.7257 17.9190 17.9190 20.0942 20.0942 k = 0.1797 0.1037 0.0734 ( 1594 PWs) bands (ev): -41.0884 -41.0884 -17.6472 -17.6472 -17.0241 -17.0241 -16.9302 -16.9302 3.5540 3.5540 13.7944 13.7944 14.3701 14.3701 14.3754 14.3754 16.7639 16.7639 16.7675 16.7675 17.9564 17.9564 20.2311 20.2311 k = 0.1875 0.1083 0.0765 ( 1600 PWs) bands (ev): -41.0865 -41.0865 -17.6533 -17.6533 -17.0318 -17.0318 -16.9314 -16.9314 3.6158 3.6158 13.6591 13.6591 14.2775 14.2775 14.2826 14.2826 16.8074 16.8074 16.8108 16.8108 17.9938 17.9938 20.3672 20.3672 k = 0.1953 0.1128 0.0797 ( 1606 PWs) bands (ev): -41.0846 -41.0846 -17.6596 -17.6596 -17.0396 -17.0396 -16.9327 -16.9327 3.6798 3.6798 13.5231 13.5231 14.1867 14.1867 14.1917 14.1917 16.8523 16.8523 16.8557 16.8557 18.0313 18.0313 20.5026 20.5026 k = 0.2031 0.1173 0.0829 ( 1606 PWs) bands (ev): -41.0827 -41.0827 -17.6662 -17.6662 -17.0474 -17.0474 -16.9339 -16.9339 3.7458 3.7458 13.3867 13.3867 14.0978 14.0978 14.1027 14.1027 16.8986 16.8986 16.9018 16.9018 18.0689 18.0689 20.6371 20.6371 k = 0.2109 0.1218 0.0861 ( 1606 PWs) bands (ev): -41.0807 -41.0807 -17.6729 -17.6729 -17.0552 -17.0552 -16.9352 -16.9352 3.8137 3.8137 13.2498 13.2498 14.0107 14.0107 14.0156 14.0156 16.9461 16.9461 16.9493 16.9493 18.1069 18.1069 20.7705 20.7705 k = 0.2188 0.1263 0.0893 ( 1606 PWs) bands (ev): -41.0787 -41.0787 -17.6798 -17.6798 -17.0630 -17.0630 -16.9365 -16.9365 3.8836 3.8836 13.1128 13.1128 13.9257 13.9257 13.9305 13.9305 16.9948 16.9948 16.9979 16.9979 18.1453 18.1453 20.9029 20.9029 k = 0.2266 0.1308 0.0925 ( 1606 PWs) bands (ev): -41.0767 -41.0767 -17.6869 -17.6869 -17.0707 -17.0707 -16.9378 -16.9378 3.9553 3.9553 12.9756 12.9756 13.8426 13.8426 13.8474 13.8474 17.0445 17.0445 17.0475 17.0475 18.1843 18.1843 21.0340 21.0340 k = 0.2344 0.1353 0.0957 ( 1612 PWs) bands (ev): -41.0746 -41.0746 -17.6942 -17.6942 -17.0783 -17.0783 -16.9391 -16.9391 4.0287 4.0287 12.8385 12.8385 13.7616 13.7616 13.7664 13.7664 17.0952 17.0952 17.0980 17.0980 18.2238 18.2238 21.1637 21.1637 k = 0.2422 0.1398 0.0989 ( 1612 PWs) bands (ev): -41.0726 -41.0726 -17.7016 -17.7016 -17.0858 -17.0858 -16.9404 -16.9404 4.1038 4.1038 12.7015 12.7015 13.6826 13.6826 13.6874 13.6874 17.1466 17.1466 17.1494 17.1494 18.2641 18.2641 21.2918 21.2918 k = 0.2500 0.1443 0.1021 ( 1603 PWs) bands (ev): -41.0705 -41.0705 -17.7091 -17.7091 -17.0932 -17.0932 -16.9417 -16.9417 4.1805 4.1805 12.5648 12.5648 13.6058 13.6058 13.6105 13.6105 17.1988 17.1988 17.2016 17.2016 18.3052 18.3052 21.4183 21.4183 k = 0.2578 0.1488 0.1053 ( 1609 PWs) bands (ev): -41.0685 -41.0685 -17.7167 -17.7167 -17.1004 -17.1004 -16.9430 -16.9430 4.2587 4.2587 12.4284 12.4284 13.5311 13.5311 13.5358 13.5358 17.2516 17.2516 17.2543 17.2543 18.3471 18.3471 21.5431 21.5431 k = 0.2656 0.1534 0.1084 ( 1606 PWs) bands (ev): -41.0664 -41.0664 -17.7244 -17.7244 -17.1075 -17.1075 -16.9444 -16.9444 4.3384 4.3384 12.2925 12.2925 13.4585 13.4585 13.4632 13.4632 17.3049 17.3049 17.3075 17.3075 18.3899 18.3899 21.6660 21.6660 k = 0.2734 0.1579 0.1116 ( 1606 PWs) bands (ev): -41.0644 -41.0644 -17.7322 -17.7322 -17.1144 -17.1144 -16.9457 -16.9457 4.4194 4.4194 12.1573 12.1573 13.3881 13.3881 13.3928 13.3928 17.3585 17.3585 17.3610 17.3610 18.4336 18.4336 21.7871 21.7871 k = 0.2812 0.1624 0.1148 ( 1615 PWs) bands (ev): -41.0624 -41.0624 -17.7401 -17.7401 -17.1212 -17.1212 -16.9470 -16.9470 4.5016 4.5016 12.0227 12.0227 13.3198 13.3198 13.3246 13.3246 17.4124 17.4124 17.4148 17.4148 18.4783 18.4783 21.9061 21.9061 k = 0.2891 0.1669 0.1180 ( 1615 PWs) bands (ev): -41.0604 -41.0604 -17.7480 -17.7480 -17.1277 -17.1277 -16.9482 -16.9482 4.5849 4.5849 11.8889 11.8889 13.2538 13.2538 13.2586 13.2586 17.4663 17.4663 17.4687 17.4687 18.5241 18.5241 22.0229 22.0229 k = 0.2969 0.1714 0.1212 ( 1615 PWs) bands (ev): -41.0584 -41.0584 -17.7558 -17.7558 -17.1341 -17.1341 -16.9495 -16.9495 4.6693 4.6693 11.7561 11.7561 13.1901 13.1901 13.1948 13.1948 17.5202 17.5202 17.5225 17.5225 18.5708 18.5708 22.1374 22.1374 k = 0.3047 0.1759 0.1244 ( 1615 PWs) bands (ev): -41.0564 -41.0564 -17.7637 -17.7637 -17.1402 -17.1402 -16.9508 -16.9508 4.7547 4.7547 11.6243 11.6243 13.1286 13.1286 13.1334 13.1334 17.5740 17.5740 17.5761 17.5761 18.6185 18.6185 22.2494 22.2494 k = 0.3125 0.1804 0.1276 ( 1615 PWs) bands (ev): -41.0545 -41.0545 -17.7715 -17.7715 -17.1461 -17.1461 -16.9520 -16.9520 4.8408 4.8408 11.4937 11.4937 13.0694 13.0694 13.0742 13.0742 17.6274 17.6274 17.6295 17.6295 18.6672 18.6672 22.3589 22.3589 k = 0.3203 0.1849 0.1308 ( 1609 PWs) bands (ev): -41.0526 -41.0526 -17.7792 -17.7792 -17.1518 -17.1518 -16.9532 -16.9532 4.9275 4.9275 11.3645 11.3645 13.0124 13.0124 13.0173 13.0173 17.6804 17.6804 17.6823 17.6823 18.7168 18.7168 22.4656 22.4656 k = 0.3281 0.1894 0.1340 ( 1609 PWs) bands (ev): -41.0508 -41.0508 -17.7868 -17.7868 -17.1573 -17.1573 -16.9544 -16.9544 5.0148 5.0148 11.2366 11.2366 12.9578 12.9578 12.9627 12.9627 17.7327 17.7327 17.7346 17.7346 18.7673 18.7673 22.5695 22.5695 k = 0.3359 0.1940 0.1371 ( 1609 PWs) bands (ev): -41.0490 -41.0490 -17.7943 -17.7943 -17.1625 -17.1625 -16.9555 -16.9555 5.1025 5.1025 11.1103 11.1103 12.9055 12.9055 12.9104 12.9104 17.7842 17.7842 17.7860 17.7860 18.8186 18.8186 22.6704 22.6704 k = 0.3438 0.1985 0.1403 ( 1610 PWs) bands (ev): -41.0472 -41.0472 -17.8017 -17.8017 -17.1675 -17.1675 -16.9566 -16.9566 5.1903 5.1903 10.9858 10.9858 12.8556 12.8556 12.8605 12.8605 17.8349 17.8349 17.8365 17.8365 18.8705 18.8705 22.7682 22.7682 k = 0.3516 0.2030 0.1435 ( 1610 PWs) bands (ev): -41.0455 -41.0455 -17.8088 -17.8088 -17.1723 -17.1723 -16.9577 -16.9577 5.2782 5.2782 10.8631 10.8631 12.8080 12.8080 12.8129 12.8129 17.8844 17.8844 17.8860 17.8860 18.9230 18.9230 22.8627 22.8627 k = 0.3594 0.2075 0.1467 ( 1610 PWs) bands (ev): -41.0439 -41.0439 -17.8158 -17.8158 -17.1768 -17.1768 -16.9587 -16.9587 5.3659 5.3659 10.7426 10.7426 12.7628 12.7628 12.7677 12.7677 17.9327 17.9327 17.9341 17.9341 18.9760 18.9760 22.9538 22.9538 k = 0.3672 0.2120 0.1499 ( 1610 PWs) bands (ev): -41.0423 -41.0423 -17.8226 -17.8226 -17.1810 -17.1810 -16.9597 -16.9597 5.4532 5.4532 10.6244 10.6244 12.7199 12.7199 12.7249 12.7249 17.9795 17.9795 17.9809 17.9809 19.0292 19.0292 23.0412 23.0412 k = 0.3750 0.2165 0.1531 ( 1610 PWs) bands (ev): -41.0408 -41.0408 -17.8291 -17.8291 -17.1850 -17.1850 -16.9606 -16.9606 5.5397 5.5397 10.5088 10.5088 12.6795 12.6795 12.6845 12.6845 18.0248 18.0248 18.0261 18.0261 19.0824 19.0824 23.1249 23.1249 k = 0.3828 0.2210 0.1563 ( 1607 PWs) bands (ev): -41.0394 -41.0394 -17.8353 -17.8353 -17.1888 -17.1888 -16.9615 -16.9615 5.6254 5.6254 10.3960 10.3960 12.6414 12.6414 12.6464 12.6464 18.0684 18.0684 18.0695 18.0695 19.1353 19.1353 23.2048 23.2048 k = 0.3906 0.2255 0.1595 ( 1607 PWs) bands (ev): -41.0381 -41.0381 -17.8412 -17.8412 -17.1923 -17.1923 -16.9624 -16.9624 5.7097 5.7097 10.2863 10.2863 12.6058 12.6058 12.6108 12.6108 18.1100 18.1100 18.1111 18.1111 19.1879 19.1879 23.2805 23.2805 k = 0.3984 0.2300 0.1627 ( 1601 PWs) bands (ev): -41.0368 -41.0368 -17.8469 -17.8469 -17.1956 -17.1956 -16.9632 -16.9632 5.7923 5.7923 10.1802 10.1802 12.5725 12.5725 12.5776 12.5776 18.1496 18.1496 18.1505 18.1505 19.2396 19.2396 23.3520 23.3520 k = 0.4062 0.2345 0.1659 ( 1601 PWs) bands (ev): -41.0356 -41.0356 -17.8522 -17.8522 -17.1986 -17.1986 -16.9640 -16.9640 5.8729 5.8729 10.0779 10.0779 12.5417 12.5417 12.5468 12.5468 18.1870 18.1870 18.1878 18.1878 19.2902 19.2902 23.4191 23.4191 k = 0.4141 0.2391 0.1690 ( 1601 PWs) bands (ev): -41.0345 -41.0345 -17.8571 -17.8571 -17.2014 -17.2014 -16.9647 -16.9647 5.9509 5.9509 9.9800 9.9800 12.5134 12.5134 12.5185 12.5185 18.2220 18.2220 18.2227 18.2227 19.3393 19.3393 23.4817 23.4817 k = 0.4219 0.2436 0.1722 ( 1610 PWs) bands (ev): -41.0335 -41.0335 -17.8617 -17.8617 -17.2039 -17.2039 -16.9653 -16.9653 6.0258 6.0258 9.8870 9.8870 12.4875 12.4875 12.4926 12.4926 18.2546 18.2546 18.2552 18.2552 19.3864 19.3864 23.5395 23.5395 k = 0.4297 0.2481 0.1754 ( 1616 PWs) bands (ev): -41.0325 -41.0325 -17.8659 -17.8659 -17.2062 -17.2062 -16.9659 -16.9659 6.0971 6.0971 9.7994 9.7994 12.4640 12.4640 12.4691 12.4691 18.2844 18.2844 18.2849 18.2849 19.4312 19.4312 23.5924 23.5924 k = 0.4375 0.2526 0.1786 ( 1610 PWs) bands (ev): -41.0317 -41.0317 -17.8697 -17.8697 -17.2082 -17.2082 -16.9664 -16.9664 6.1640 6.1640 9.7180 9.7180 12.4430 12.4430 12.4481 12.4481 18.3115 18.3115 18.3120 18.3120 19.4731 19.4731 23.6402 23.6402 k = 0.4453 0.2571 0.1818 ( 1610 PWs) bands (ev): -41.0309 -41.0309 -17.8730 -17.8730 -17.2100 -17.2100 -16.9669 -16.9669 6.2257 6.2257 9.6434 9.6434 12.4244 12.4244 12.4296 12.4296 18.3357 18.3357 18.3361 18.3361 19.5117 19.5117 23.6828 23.6828 k = 0.4531 0.2616 0.1850 ( 1610 PWs) bands (ev): -41.0303 -41.0303 -17.8760 -17.8760 -17.2116 -17.2116 -16.9673 -16.9673 6.2817 6.2817 9.5764 9.5764 12.4083 12.4083 12.4135 12.4135 18.3570 18.3570 18.3573 18.3573 19.5464 19.5464 23.7201 23.7201 k = 0.4609 0.2661 0.1882 ( 1604 PWs) bands (ev): -41.0297 -41.0297 -17.8785 -17.8785 -17.2129 -17.2129 -16.9676 -16.9676 6.3309 6.3309 9.5178 9.5178 12.3947 12.3947 12.3999 12.3999 18.3751 18.3751 18.3753 18.3753 19.5769 19.5769 23.7519 23.7519 k = 0.4688 0.2706 0.1914 ( 1604 PWs) bands (ev): -41.0293 -41.0293 -17.8806 -17.8806 -17.2140 -17.2140 -16.9679 -16.9679 6.3726 6.3726 9.4684 9.4684 12.3835 12.3835 12.3887 12.3887 18.3900 18.3900 18.3902 18.3902 19.6025 19.6025 23.7781 23.7781 k = 0.4766 0.2751 0.1946 ( 1604 PWs) bands (ev): -41.0289 -41.0289 -17.8822 -17.8822 -17.2148 -17.2148 -16.9682 -16.9682 6.4060 6.4060 9.4291 9.4291 12.3749 12.3749 12.3801 12.3801 18.4017 18.4017 18.4019 18.4019 19.6229 19.6229 23.7983 23.7983 k = 0.4844 0.2797 0.1977 ( 1616 PWs) bands (ev): -41.0287 -41.0287 -17.8833 -17.8833 -17.2154 -17.2154 -16.9683 -16.9683 6.4304 6.4304 9.4004 9.4004 12.3687 12.3687 12.3739 12.3739 18.4101 18.4101 18.4102 18.4102 19.6378 19.6378 23.7715 23.7715 k = 0.4922 0.2842 0.2009 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8840 -17.8840 -17.2158 -17.2158 -16.9684 -16.9684 6.4453 6.4453 9.3830 9.3830 12.3649 12.3649 12.3702 12.3702 18.4152 18.4152 18.4153 18.4153 19.6468 19.6468 23.7552 23.7552 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8843 -17.8843 -17.2159 -17.2159 -16.9684 -16.9684 6.4503 6.4503 9.3771 9.3771 12.3637 12.3637 12.3689 12.3689 18.4169 18.4169 18.4169 18.4169 19.6498 19.6498 23.7498 23.7498 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8843 -17.8843 -17.2159 -17.2159 -16.9684 -16.9684 6.4503 6.4503 9.3771 9.3771 12.3637 12.3637 12.3689 12.3689 18.4169 18.4169 18.4169 18.4169 19.6498 19.6498 23.7498 23.7498 k = 0.5028 0.2807 0.2087 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8842 -17.8842 -17.2160 -17.2160 -16.9686 -16.9686 6.4497 6.4497 9.3788 9.3788 12.3640 12.3640 12.3693 12.3693 18.4157 18.4157 18.4168 18.4168 19.6490 19.6490 23.7202 23.7202 k = 0.5056 0.2726 0.2132 ( 1615 PWs) bands (ev): -41.0284 -41.0284 -17.8841 -17.8841 -17.2162 -17.2162 -16.9691 -16.9691 6.4476 6.4476 9.3838 9.3838 12.3646 12.3646 12.3709 12.3709 18.4122 18.4122 18.4166 18.4166 19.6465 19.6465 23.6702 23.6702 k = 0.5083 0.2646 0.2177 ( 1609 PWs) bands (ev): -41.0282 -41.0282 -17.8838 -17.8838 -17.2166 -17.2166 -16.9700 -16.9700 6.4443 6.4443 9.3921 9.3921 12.3648 12.3648 12.3744 12.3744 18.4063 18.4063 18.4162 18.4162 19.6423 19.6423 23.6172 23.6172 k = 0.5111 0.2566 0.2223 ( 1603 PWs) bands (ev): -41.0281 -41.0281 -17.8835 -17.8835 -17.2171 -17.2171 -16.9712 -16.9712 6.4396 6.4396 9.4037 9.4037 12.3645 12.3645 12.3798 12.3798 18.3982 18.3982 18.4157 18.4157 19.6365 19.6365 23.5632 23.5632 k = 0.5139 0.2486 0.2268 ( 1601 PWs) bands (ev): -41.0278 -41.0278 -17.8830 -17.8830 -17.2178 -17.2178 -16.9727 -16.9727 6.4336 6.4336 9.4187 9.4187 12.3639 12.3639 12.3869 12.3869 18.3880 18.3880 18.4150 18.4150 19.6292 19.6292 23.5082 23.5082 k = 0.5167 0.2406 0.2313 ( 1608 PWs) bands (ev): -41.0276 -41.0276 -17.8825 -17.8825 -17.2187 -17.2187 -16.9746 -16.9746 6.4264 6.4264 9.4368 9.4368 12.3629 12.3629 12.3956 12.3956 18.3757 18.3757 18.4142 18.4142 19.6204 19.6204 23.4521 23.4521 k = 0.5194 0.2325 0.2359 ( 1612 PWs) bands (ev): -41.0273 -41.0273 -17.8818 -17.8818 -17.2196 -17.2196 -16.9767 -16.9767 6.4179 6.4179 9.4583 9.4583 12.3617 12.3617 12.4060 12.4060 18.3616 18.3616 18.4133 18.4133 19.6101 19.6101 23.3945 23.3945 k = 0.5222 0.2245 0.2404 ( 1611 PWs) bands (ev): -41.0269 -41.0269 -17.8811 -17.8811 -17.2208 -17.2208 -16.9792 -16.9792 6.4082 6.4082 9.4829 9.4829 12.3602 12.3602 12.4179 12.4179 18.3457 18.3457 18.4124 18.4124 19.5985 19.5985 23.3352 23.3352 k = 0.5250 0.2165 0.2449 ( 1609 PWs) bands (ev): -41.0265 -41.0265 -17.8803 -17.8803 -17.2220 -17.2220 -16.9819 -16.9819 6.3973 6.3973 9.5106 9.5106 12.3584 12.3584 12.4314 12.4314 18.3282 18.3282 18.4114 18.4114 19.5857 19.5857 23.2739 23.2739 k = 0.5278 0.2085 0.2495 ( 1605 PWs) bands (ev): -41.0260 -41.0260 -17.8795 -17.8795 -17.2234 -17.2234 -16.9850 -16.9850 6.3853 6.3853 9.5415 9.5415 12.3562 12.3562 12.4464 12.4464 18.3092 18.3092 18.4103 18.4103 19.5719 19.5719 23.2106 23.2106 k = 0.5306 0.2005 0.2540 ( 1609 PWs) bands (ev): -41.0255 -41.0255 -17.8786 -17.8786 -17.2249 -17.2249 -16.9882 -16.9882 6.3722 6.3722 9.5754 9.5754 12.3536 12.3536 12.4629 12.4629 18.2888 18.2888 18.4093 18.4093 19.5571 19.5571 23.1450 23.1450 k = 0.5333 0.1925 0.2586 ( 1609 PWs) bands (ev): -41.0250 -41.0250 -17.8776 -17.8776 -17.2265 -17.2265 -16.9918 -16.9918 6.3581 6.3581 9.6123 9.6123 12.3507 12.3507 12.4808 12.4808 18.2672 18.2672 18.4084 18.4084 19.5415 19.5415 23.0773 23.0773 k = 0.5361 0.1844 0.2631 ( 1609 PWs) bands (ev): -41.0244 -41.0244 -17.8765 -17.8765 -17.2283 -17.2283 -16.9955 -16.9955 6.3431 6.3431 9.6522 9.6522 12.3472 12.3472 12.5002 12.5002 18.2445 18.2445 18.4076 18.4076 19.5254 19.5254 23.0074 23.0074 k = 0.5389 0.1764 0.2676 ( 1607 PWs) bands (ev): -41.0238 -41.0238 -17.8755 -17.8755 -17.2301 -17.2301 -16.9995 -16.9995 6.3271 6.3271 9.6948 9.6948 12.3433 12.3433 12.5209 12.5209 18.2207 18.2207 18.4068 18.4068 19.5088 19.5088 22.9354 22.9354 k = 0.5417 0.1684 0.2722 ( 1607 PWs) bands (ev): -41.0232 -41.0232 -17.8744 -17.8744 -17.2320 -17.2320 -17.0036 -17.0036 6.3103 6.3103 9.7403 9.7403 12.3389 12.3389 12.5430 12.5430 18.1959 18.1959 18.4063 18.4063 19.4920 19.4920 22.8614 22.8614 k = 0.5444 0.1604 0.2767 ( 1601 PWs) bands (ev): -41.0225 -41.0225 -17.8733 -17.8733 -17.2341 -17.2341 -17.0080 -17.0080 6.2927 6.2927 9.7885 9.7885 12.3339 12.3339 12.5664 12.5664 18.1701 18.1701 18.4059 18.4059 19.4752 19.4752 22.7855 22.7855 k = 0.5472 0.1524 0.2812 ( 1596 PWs) bands (ev): -41.0218 -41.0218 -17.8721 -17.8721 -17.2362 -17.2362 -17.0124 -17.0124 6.2743 6.2743 9.8393 9.8393 12.3283 12.3283 12.5911 12.5911 18.1432 18.1432 18.4058 18.4058 19.4587 19.4587 22.7080 22.7080 k = 0.5500 0.1443 0.2858 ( 1594 PWs) bands (ev): -41.0211 -41.0211 -17.8710 -17.8710 -17.2383 -17.2383 -17.0170 -17.0170 6.2553 6.2553 9.8926 9.8926 12.3222 12.3222 12.6170 12.6170 18.1153 18.1153 18.4061 18.4061 19.4426 19.4426 22.6290 22.6290 k = 0.5528 0.1363 0.2903 ( 1598 PWs) bands (ev): -41.0203 -41.0203 -17.8699 -17.8699 -17.2405 -17.2405 -17.0217 -17.0217 6.2357 6.2357 9.9484 9.9484 12.3155 12.3155 12.6441 12.6441 18.0862 18.0862 18.4066 18.4066 19.4273 19.4273 22.5488 22.5488 k = 0.5556 0.1283 0.2948 ( 1598 PWs) bands (ev): -41.0195 -41.0195 -17.8688 -17.8688 -17.2428 -17.2428 -17.0264 -17.0264 6.2156 6.2156 10.0064 10.0064 12.3081 12.3081 12.6723 12.6723 18.0560 18.0560 18.4076 18.4076 19.4129 19.4129 22.4677 22.4677 k = 0.5583 0.1203 0.2994 ( 1598 PWs) bands (ev): -41.0188 -41.0188 -17.8678 -17.8678 -17.2451 -17.2451 -17.0312 -17.0312 6.1950 6.1950 10.0667 10.0667 12.3001 12.3001 12.7016 12.7016 18.0245 18.0245 18.4090 18.4090 19.3996 19.3996 22.3858 22.3858 k = 0.5611 0.1123 0.3039 ( 1598 PWs) bands (ev): -41.0179 -41.0179 -17.8667 -17.8667 -17.2474 -17.2474 -17.0361 -17.0361 6.1739 6.1739 10.1291 10.1291 12.2914 12.2914 12.7320 12.7320 17.9916 17.9916 18.4109 18.4109 19.3877 19.3877 22.3036 22.3036 k = 0.5639 0.1042 0.3085 ( 1598 PWs) bands (ev): -41.0171 -41.0171 -17.8658 -17.8658 -17.2497 -17.2497 -17.0410 -17.0410 6.1525 6.1525 10.1935 10.1935 12.2822 12.2822 12.7633 12.7633 17.9573 17.9573 18.4133 18.4133 19.3774 19.3774 22.2213 22.2213 k = 0.5667 0.0962 0.3130 ( 1600 PWs) bands (ev): -41.0163 -41.0163 -17.8649 -17.8649 -17.2520 -17.2520 -17.0458 -17.0458 6.1308 6.1308 10.2598 10.2598 12.2723 12.2723 12.7955 12.7955 17.9213 17.9213 18.4163 18.4163 19.3687 19.3687 22.1393 22.1393 k = 0.5694 0.0882 0.3175 ( 1601 PWs) bands (ev): -41.0155 -41.0155 -17.8640 -17.8640 -17.2543 -17.2543 -17.0506 -17.0506 6.1089 6.1089 10.3278 10.3278 12.2617 12.2617 12.8287 12.8287 17.8838 17.8838 18.4199 18.4199 19.3619 19.3619 22.0578 22.0578 k = 0.5722 0.0802 0.3221 ( 1605 PWs) bands (ev): -41.0147 -41.0147 -17.8633 -17.8633 -17.2565 -17.2565 -17.0554 -17.0554 6.0867 6.0867 10.3974 10.3974 12.2506 12.2506 12.8626 12.8626 17.8446 17.8446 18.4241 18.4241 19.3569 19.3569 21.9773 21.9773 k = 0.5750 0.0722 0.3266 ( 1607 PWs) bands (ev): -41.0138 -41.0138 -17.8626 -17.8626 -17.2587 -17.2587 -17.0601 -17.0601 6.0645 6.0645 10.4685 10.4685 12.2388 12.2388 12.8973 12.8973 17.8036 17.8036 18.4291 18.4291 19.3538 19.3538 21.8980 21.8980 k = 0.5778 0.0642 0.3311 ( 1607 PWs) bands (ev): -41.0130 -41.0130 -17.8621 -17.8621 -17.2609 -17.2609 -17.0647 -17.0647 6.0421 6.0421 10.5409 10.5409 12.2265 12.2265 12.9328 12.9328 17.7610 17.7610 18.4347 18.4347 19.3525 19.3525 21.8205 21.8205 k = 0.5806 0.0561 0.3357 ( 1607 PWs) bands (ev): -41.0122 -41.0122 -17.8616 -17.8616 -17.2629 -17.2629 -17.0692 -17.0692 6.0197 6.0197 10.6144 10.6144 12.2136 12.2136 12.9689 12.9689 17.7166 17.7166 18.4411 18.4411 19.3529 19.3529 21.7451 21.7451 k = 0.5833 0.0481 0.3402 ( 1607 PWs) bands (ev): -41.0114 -41.0114 -17.8612 -17.8612 -17.2649 -17.2649 -17.0735 -17.0735 5.9973 5.9973 10.6890 10.6890 12.2001 12.2001 13.0056 13.0056 17.6707 17.6707 18.4483 18.4483 19.3549 19.3549 21.6721 21.6721 k = 0.5861 0.0401 0.3447 ( 1607 PWs) bands (ev): -41.0106 -41.0106 -17.8610 -17.8610 -17.2668 -17.2668 -17.0777 -17.0777 5.9750 5.9750 10.7645 10.7645 12.1861 12.1861 13.0428 13.0428 17.6231 17.6231 18.4563 18.4563 19.3582 19.3582 21.6022 21.6022 k = 0.5889 0.0321 0.3493 ( 1611 PWs) bands (ev): -41.0099 -41.0099 -17.8608 -17.8608 -17.2686 -17.2686 -17.0818 -17.0818 5.9528 5.9528 10.8406 10.8406 12.1716 12.1716 13.0806 13.0806 17.5742 17.5742 18.4650 18.4650 19.3625 19.3625 21.5356 21.5356 k = 0.5917 0.0241 0.3538 ( 1613 PWs) bands (ev): -41.0091 -41.0091 -17.8608 -17.8608 -17.2702 -17.2702 -17.0857 -17.0857 5.9307 5.9307 10.9173 10.9173 12.1566 12.1566 13.1188 13.1188 17.5239 17.5239 18.4746 18.4746 19.3676 19.3676 21.4729 21.4729 k = 0.5944 0.0160 0.3584 ( 1613 PWs) bands (ev): -41.0084 -41.0084 -17.8609 -17.8609 -17.2717 -17.2717 -17.0894 -17.0894 5.9087 5.9087 10.9943 10.9943 12.1411 12.1411 13.1574 13.1574 17.4725 17.4725 18.4851 18.4851 19.3731 19.3731 21.4146 21.4146 k = 0.5972 0.0080 0.3629 ( 1615 PWs) bands (ev): -41.0077 -41.0077 -17.8610 -17.8610 -17.2731 -17.2731 -17.0929 -17.0929 5.8870 5.8870 11.0715 11.0715 12.1251 12.1251 13.1963 13.1963 17.4201 17.4201 18.4963 18.4963 19.3785 19.3785 21.3612 21.3612 k = 0.6000-0.0000 0.3674 ( 1617 PWs) bands (ev): -41.0071 -41.0071 -17.8613 -17.8613 -17.2744 -17.2744 -17.0961 -17.0961 5.8654 5.8654 11.1488 11.1488 12.1087 12.1087 13.2355 13.2355 17.3668 17.3668 18.5083 18.5083 19.3835 19.3835 21.3130 21.3130 k = 0.6028-0.0080 0.3720 ( 1617 PWs) bands (ev): -41.0064 -41.0064 -17.8616 -17.8616 -17.2755 -17.2755 -17.0992 -17.0992 5.8441 5.8441 11.2259 11.2259 12.0919 12.0919 13.2750 13.2750 17.3129 17.3129 18.5212 18.5212 19.3876 19.3876 21.2707 21.2707 k = 0.6056-0.0160 0.3765 ( 1615 PWs) bands (ev): -41.0059 -41.0059 -17.8621 -17.8621 -17.2764 -17.2764 -17.1020 -17.1020 5.8230 5.8230 11.3026 11.3026 12.0747 12.0747 13.3147 13.3147 17.2584 17.2584 18.5348 18.5348 19.3906 19.3906 21.2346 21.2346 k = 0.6083-0.0241 0.3810 ( 1612 PWs) bands (ev): -41.0053 -41.0053 -17.8626 -17.8626 -17.2772 -17.2772 -17.1046 -17.1046 5.8022 5.8022 11.3788 11.3788 12.0572 12.0572 13.3545 13.3545 17.2037 17.2037 18.5491 18.5491 19.3920 19.3920 21.2050 21.2050 k = 0.6111-0.0321 0.3856 ( 1614 PWs) bands (ev): -41.0048 -41.0048 -17.8631 -17.8631 -17.2779 -17.2779 -17.1069 -17.1069 5.7817 5.7817 11.4542 11.4542 12.0393 12.0393 13.3945 13.3945 17.1488 17.1488 18.5641 18.5641 19.3916 19.3916 21.1823 21.1823 k = 0.6139-0.0401 0.3901 ( 1616 PWs) bands (ev): -41.0044 -41.0044 -17.8637 -17.8637 -17.2783 -17.2783 -17.1090 -17.1090 5.7615 5.7615 11.5287 11.5287 12.0213 12.0213 13.4345 13.4345 17.0939 17.0939 18.5797 18.5797 19.3893 19.3893 21.1666 21.1666 k = 0.6167-0.0481 0.3946 ( 1618 PWs) bands (ev): -41.0040 -41.0040 -17.8644 -17.8644 -17.2787 -17.2787 -17.1108 -17.1108 5.7415 5.7415 11.6017 11.6017 12.0034 12.0034 13.4746 13.4746 17.0391 17.0391 18.5959 18.5959 19.3849 19.3849 21.1579 21.1579 k = 0.6194-0.0561 0.3992 ( 1618 PWs) bands (ev): -41.0036 -41.0036 -17.8650 -17.8650 -17.2788 -17.2788 -17.1123 -17.1123 5.7218 5.7218 11.6727 11.6727 11.9860 11.9860 13.5147 13.5147 16.9846 16.9846 18.6126 18.6126 19.3786 19.3786 21.1560 21.1560 k = 0.6222-0.0642 0.4037 ( 1620 PWs) bands (ev): -41.0034 -41.0034 -17.8656 -17.8656 -17.2788 -17.2788 -17.1136 -17.1136 5.7024 5.7024 11.7403 11.7403 11.9705 11.9705 13.5547 13.5547 16.9304 16.9304 18.6296 18.6296 19.3705 19.3705 21.1038 21.1038 k = 0.6250-0.0722 0.4082 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.6250-0.0722 0.4082 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.6202-0.0694 0.4161 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2786 -17.2786 -17.1148 -17.1148 5.6834 5.6834 11.8016 11.8016 11.9608 11.9608 13.5914 13.5914 16.8808 16.8808 18.6468 18.6468 19.3598 19.3598 21.0187 21.0187 k = 0.6154-0.0666 0.4240 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8662 -17.8662 -17.2784 -17.2784 -17.1152 -17.1152 5.6842 5.6842 11.8044 11.8044 11.9616 11.9616 13.5814 13.5814 16.8930 16.8930 18.6464 18.6464 19.3569 19.3569 21.0125 21.0125 k = 0.6106-0.0638 0.4318 ( 1616 PWs) bands (ev): -41.0031 -41.0031 -17.8661 -17.8661 -17.2782 -17.2782 -17.1159 -17.1159 5.6854 5.6854 11.8090 11.8090 11.9628 11.9628 13.5650 13.5650 16.9132 16.9132 18.6457 18.6457 19.3520 19.3520 21.0024 21.0024 k = 0.6058-0.0611 0.4397 ( 1619 PWs) bands (ev): -41.0030 -41.0030 -17.8660 -17.8660 -17.2778 -17.2778 -17.1168 -17.1168 5.6871 5.6871 11.8154 11.8154 11.9646 11.9646 13.5424 13.5424 16.9409 16.9409 18.6448 18.6448 19.3451 19.3451 20.9887 20.9887 k = 0.6010-0.0583 0.4475 ( 1621 PWs) bands (ev): -41.0029 -41.0029 -17.8659 -17.8659 -17.2772 -17.2772 -17.1180 -17.1180 5.6893 5.6893 11.8236 11.8236 11.9670 11.9670 13.5140 13.5140 16.9756 16.9756 18.6435 18.6435 19.3364 19.3364 20.9719 20.9719 k = 0.5962-0.0555 0.4554 ( 1615 PWs) bands (ev): -41.0029 -41.0029 -17.8657 -17.8657 -17.2766 -17.2766 -17.1194 -17.1194 5.6918 5.6918 11.8335 11.8335 11.9699 11.9699 13.4804 13.4804 17.0170 17.0170 18.6418 18.6418 19.3259 19.3259 20.9525 20.9525 k = 0.5913-0.0527 0.4632 ( 1618 PWs) bands (ev): -41.0028 -41.0028 -17.8656 -17.8656 -17.2759 -17.2759 -17.1211 -17.1211 5.6948 5.6948 11.8452 11.8452 11.9733 11.9733 13.4421 13.4421 17.0642 17.0642 18.6396 18.6396 19.3137 19.3137 20.9308 20.9308 k = 0.5865-0.0500 0.4711 ( 1618 PWs) bands (ev): -41.0027 -41.0027 -17.8654 -17.8654 -17.2751 -17.2751 -17.1229 -17.1229 5.6982 5.6982 11.8585 11.8585 11.9773 11.9773 13.3997 13.3997 17.1168 17.1168 18.6369 18.6369 19.2999 19.2999 20.9073 20.9073 k = 0.5817-0.0472 0.4789 ( 1616 PWs) bands (ev): -41.0026 -41.0026 -17.8651 -17.8651 -17.2742 -17.2742 -17.1249 -17.1249 5.7018 5.7018 11.8733 11.8733 11.9819 11.9819 13.3536 13.3536 17.1739 17.1739 18.6336 18.6336 19.2846 19.2846 20.8827 20.8827 k = 0.5769-0.0444 0.4868 ( 1612 PWs) bands (ev): -41.0024 -41.0024 -17.8649 -17.8649 -17.2733 -17.2733 -17.1271 -17.1271 5.7058 5.7058 11.8896 11.8896 11.9871 11.9871 13.3045 13.3045 17.2350 17.2350 18.6295 18.6295 19.2681 19.2681 20.8573 20.8573 k = 0.5721-0.0416 0.4946 ( 1612 PWs) bands (ev): -41.0023 -41.0023 -17.8647 -17.8647 -17.2722 -17.2722 -17.1295 -17.1295 5.7100 5.7100 11.9073 11.9073 11.9930 11.9930 13.2529 13.2529 17.2994 17.2994 18.6244 18.6244 19.2504 19.2504 20.8317 20.8317 k = 0.5673-0.0389 0.5025 ( 1610 PWs) bands (ev): -41.0022 -41.0022 -17.8644 -17.8644 -17.2712 -17.2712 -17.1319 -17.1319 5.7144 5.7144 11.9261 11.9261 11.9996 11.9996 13.1993 13.1993 17.3663 17.3663 18.6182 18.6182 19.2318 19.2318 20.8065 20.8065 k = 0.5625-0.0361 0.5103 ( 1616 PWs) bands (ev): -41.0020 -41.0020 -17.8642 -17.8642 -17.2700 -17.2700 -17.1344 -17.1344 5.7189 5.7189 11.9459 11.9459 12.0072 12.0072 13.1443 13.1443 17.4351 17.4351 18.6106 18.6106 19.2126 19.2126 20.7823 20.7823 k = 0.5577-0.0333 0.5182 ( 1613 PWs) bands (ev): -41.0019 -41.0019 -17.8639 -17.8639 -17.2689 -17.2689 -17.1370 -17.1370 5.7235 5.7235 11.9662 11.9662 12.0159 12.0159 13.0883 13.0883 17.5052 17.5052 18.6013 18.6013 19.1931 19.1931 20.7595 20.7595 k = 0.5529-0.0305 0.5260 ( 1613 PWs) bands (ev): -41.0018 -41.0018 -17.8637 -17.8637 -17.2677 -17.2677 -17.1396 -17.1396 5.7281 5.7281 11.9864 11.9864 12.0263 12.0263 13.0319 13.0319 17.5761 17.5761 18.5902 18.5902 19.1736 19.1736 20.7387 20.7387 k = 0.5481-0.0278 0.5339 ( 1611 PWs) bands (ev): -41.0016 -41.0016 -17.8635 -17.8635 -17.2666 -17.2666 -17.1421 -17.1421 5.7326 5.7326 12.0054 12.0054 12.0392 12.0392 12.9754 12.9754 17.6470 17.6470 18.5767 18.5767 19.1545 19.1545 20.7206 20.7206 k = 0.5433-0.0250 0.5417 ( 1611 PWs) bands (ev): -41.0015 -41.0015 -17.8632 -17.8632 -17.2655 -17.2655 -17.1446 -17.1446 5.7371 5.7371 12.0220 12.0220 12.0557 12.0557 12.9195 12.9195 17.7175 17.7175 18.5607 18.5607 19.1362 19.1362 20.7056 20.7056 k = 0.5385-0.0222 0.5496 ( 1611 PWs) bands (ev): -41.0013 -41.0013 -17.8630 -17.8630 -17.2644 -17.2644 -17.1469 -17.1469 5.7414 5.7414 12.0362 12.0362 12.0754 12.0754 12.8646 12.8646 17.7870 17.7870 18.5418 18.5418 19.1191 19.1191 20.6942 20.6942 k = 0.5337-0.0194 0.5574 ( 1613 PWs) bands (ev): -41.0012 -41.0012 -17.8629 -17.8629 -17.2635 -17.2635 -17.1491 -17.1491 5.7454 5.7454 12.0491 12.0491 12.0966 12.0966 12.8113 12.8113 17.8551 17.8551 18.5196 18.5196 19.1036 19.1036 20.6869 20.6869 k = 0.5288-0.0167 0.5653 ( 1615 PWs) bands (ev): -41.0011 -41.0011 -17.8627 -17.8627 -17.2626 -17.2626 -17.1512 -17.1512 5.7491 5.7491 12.0617 12.0617 12.1180 12.1180 12.7605 12.7605 17.9214 17.9214 18.4940 18.4940 19.0898 19.0898 20.6841 20.6841 k = 0.5240-0.0139 0.5731 ( 1615 PWs) bands (ev): -41.0010 -41.0010 -17.8626 -17.8626 -17.2618 -17.2618 -17.1529 -17.1529 5.7524 5.7524 12.0744 12.0744 12.1380 12.1380 12.7132 12.7132 17.9854 17.9854 18.4647 18.4647 19.0781 19.0781 20.6861 20.6861 k = 0.5192-0.0111 0.5810 ( 1615 PWs) bands (ev): -41.0009 -41.0009 -17.8624 -17.8624 -17.2611 -17.2611 -17.1545 -17.1545 5.7552 5.7552 12.0875 12.0875 12.1553 12.1553 12.6708 12.6708 18.0469 18.0469 18.4318 18.4318 19.0686 19.0686 20.6933 20.6933 k = 0.5144-0.0083 0.5888 ( 1615 PWs) bands (ev): -41.0008 -41.0008 -17.8624 -17.8624 -17.2606 -17.2606 -17.1557 -17.1557 5.7576 5.7576 12.1009 12.1009 12.1683 12.1683 12.6348 12.6348 18.1057 18.1057 18.3952 18.3952 19.0613 19.0613 20.7055 20.7055 k = 0.5096-0.0056 0.5967 ( 1615 PWs) bands (ev): -41.0008 -41.0008 -17.8623 -17.8623 -17.2603 -17.2603 -17.1565 -17.1565 5.7593 5.7593 12.1144 12.1144 12.1753 12.1753 12.6074 12.6074 18.1615 18.1615 18.3550 18.3550 19.0563 19.0563 20.7227 20.7227 k = 0.5048-0.0028 0.6045 ( 1611 PWs) bands (ev): -41.0007 -41.0007 -17.8623 -17.8623 -17.2600 -17.2600 -17.1571 -17.1571 5.7604 5.7604 12.1268 12.1268 12.1757 12.1757 12.5905 12.5905 18.2143 18.2143 18.3114 18.3114 19.0533 19.0533 20.7432 20.7432 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -41.0007 -41.0007 -17.8622 -17.8622 -17.2600 -17.2600 -17.1573 -17.1573 5.7608 5.7608 12.1334 12.1334 12.1733 12.1733 12.5849 12.5849 18.2605 18.2605 18.2682 18.2682 19.0524 19.0524 20.7570 20.7570 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -41.0007 -41.0007 -17.8622 -17.8622 -17.2600 -17.2600 -17.1573 -17.1573 5.7608 5.7608 12.1334 12.1334 12.1733 12.1733 12.5849 12.5849 18.2605 18.2605 18.2682 18.2682 19.0524 19.0524 20.7570 20.7570 k = 0.5000 0.0056 0.6045 ( 1610 PWs) bands (ev): -41.0007 -41.0007 -17.8622 -17.8622 -17.2601 -17.2601 -17.1570 -17.1570 5.7614 5.7614 12.1283 12.1283 12.1690 12.1690 12.5917 12.5917 18.2591 18.2591 18.2669 18.2669 19.0542 19.0542 20.7595 20.7595 k = 0.5000 0.0111 0.5967 ( 1610 PWs) bands (ev): -41.0008 -41.0008 -17.8622 -17.8622 -17.2603 -17.2603 -17.1563 -17.1563 5.7632 5.7632 12.1085 12.1085 12.1625 12.1625 12.6106 12.6106 18.2547 18.2547 18.2633 18.2633 19.0596 19.0596 20.7672 20.7672 k = 0.5000 0.0167 0.5888 ( 1610 PWs) bands (ev): -41.0009 -41.0009 -17.8620 -17.8620 -17.2607 -17.2607 -17.1551 -17.1551 5.7661 5.7661 12.0716 12.0716 12.1599 12.1599 12.6376 12.6376 18.2470 18.2470 18.2582 18.2582 19.0682 19.0682 20.7800 20.7800 k = 0.5000 0.0222 0.5810 ( 1616 PWs) bands (ev): -41.0011 -41.0011 -17.8619 -17.8619 -17.2612 -17.2612 -17.1535 -17.1535 5.7702 5.7702 12.0225 12.0225 12.1602 12.1602 12.6689 12.6689 18.2365 18.2365 18.2519 18.2519 19.0794 19.0794 20.7977 20.7977 k = 0.5000 0.0278 0.5731 ( 1616 PWs) bands (ev): -41.0013 -41.0013 -17.8617 -17.8617 -17.2618 -17.2618 -17.1514 -17.1514 5.7755 5.7755 11.9655 11.9655 12.1618 12.1618 12.7018 12.7018 18.2238 18.2238 18.2444 18.2444 19.0926 19.0926 20.8202 20.8202 k = 0.5000 0.0333 0.5653 ( 1616 PWs) bands (ev): -41.0016 -41.0016 -17.8614 -17.8614 -17.2624 -17.2624 -17.1489 -17.1489 5.7819 5.7819 11.9030 11.9030 12.1644 12.1644 12.7345 12.7345 18.2101 18.2101 18.2357 18.2357 19.1071 19.1071 20.8474 20.8474 k = 0.5000 0.0389 0.5574 ( 1614 PWs) bands (ev): -41.0019 -41.0019 -17.8612 -17.8612 -17.2631 -17.2631 -17.1461 -17.1461 5.7894 5.7894 11.8365 11.8365 12.1677 12.1677 12.7656 12.7656 18.1959 18.1959 18.2260 18.2260 19.1223 19.1223 20.8791 20.8791 k = 0.5000 0.0444 0.5496 ( 1610 PWs) bands (ev): -41.0023 -41.0023 -17.8609 -17.8609 -17.2638 -17.2638 -17.1430 -17.1430 5.7980 5.7980 11.7668 11.7668 12.1716 12.1716 12.7945 12.7945 18.1820 18.1820 18.2154 18.2154 19.1377 19.1377 20.9151 20.9151 k = 0.5000 0.0500 0.5417 ( 1610 PWs) bands (ev): -41.0027 -41.0027 -17.8606 -17.8606 -17.2645 -17.2645 -17.1396 -17.1396 5.8077 5.8077 11.6947 11.6947 12.1760 12.1760 12.8206 12.8206 18.1691 18.1691 18.2041 18.2041 19.1529 19.1529 20.9552 20.9552 k = 0.5000 0.0555 0.5339 ( 1608 PWs) bands (ev): -41.0032 -41.0032 -17.8604 -17.8604 -17.2651 -17.2651 -17.1359 -17.1359 5.8184 5.8184 11.6208 11.6208 12.1808 12.1808 12.8436 12.8436 18.1575 18.1575 18.1924 18.1924 19.1675 19.1675 20.9991 20.9991 k = 0.5000 0.0611 0.5260 ( 1608 PWs) bands (ev): -41.0037 -41.0037 -17.8601 -17.8601 -17.2656 -17.2656 -17.1319 -17.1319 5.8301 5.8301 11.5453 11.5453 12.1861 12.1861 12.8632 12.8632 18.1478 18.1478 18.1804 18.1804 19.1814 19.1814 21.0466 21.0466 k = 0.5000 0.0666 0.5182 ( 1602 PWs) bands (ev): -41.0042 -41.0042 -17.8599 -17.8599 -17.2660 -17.2660 -17.1278 -17.1278 5.8428 5.8428 11.4687 11.4687 12.1918 12.1918 12.8794 12.8794 18.1401 18.1401 18.1685 18.1685 19.1944 19.1944 21.0974 21.0974 k = 0.5000 0.0722 0.5103 ( 1604 PWs) bands (ev): -41.0048 -41.0048 -17.8597 -17.8597 -17.2662 -17.2662 -17.1235 -17.1235 5.8564 5.8564 11.3912 11.3912 12.1978 12.1978 12.8920 12.8920 18.1348 18.1348 18.1567 18.1567 19.2064 19.2064 21.1515 21.1515 k = 0.5000 0.0777 0.5025 ( 1602 PWs) bands (ev): -41.0054 -41.0054 -17.8595 -17.8595 -17.2664 -17.2664 -17.1190 -17.1190 5.8709 5.8709 11.3130 11.3130 12.2041 12.2041 12.9010 12.9010 18.1316 18.1316 18.1455 18.1455 19.2176 19.2176 21.2085 21.2085 k = 0.5000 0.0833 0.4946 ( 1608 PWs) bands (ev): -41.0061 -41.0061 -17.8594 -17.8594 -17.2663 -17.2663 -17.1144 -17.1144 5.8862 5.8862 11.2345 11.2345 12.2107 12.2107 12.9066 12.9066 18.1294 18.1294 18.1363 18.1363 19.2280 19.2280 21.2681 21.2681 k = 0.5000 0.0888 0.4868 ( 1608 PWs) bands (ev): -41.0067 -41.0067 -17.8593 -17.8593 -17.2661 -17.2661 -17.1096 -17.1096 5.9023 5.9023 11.1558 11.1558 12.2175 12.2175 12.9088 12.9088 18.1224 18.1224 18.1352 18.1352 19.2376 19.2376 21.3303 21.3303 k = 0.5000 0.0944 0.4789 ( 1610 PWs) bands (ev): -41.0074 -41.0074 -17.8593 -17.8593 -17.2657 -17.2657 -17.1048 -17.1048 5.9192 5.9192 11.0771 11.0771 12.2245 12.2245 12.9078 12.9078 18.1135 18.1135 18.1392 18.1392 19.2467 19.2467 21.3948 21.3948 k = 0.5000 0.0999 0.4711 ( 1610 PWs) bands (ev): -41.0082 -41.0082 -17.8594 -17.8594 -17.2651 -17.2651 -17.0998 -17.0998 5.9367 5.9367 10.9986 10.9986 12.2316 12.2316 12.9037 12.9037 18.1053 18.1053 18.1458 18.1458 19.2553 19.2553 21.4613 21.4613 k = 0.5000 0.1055 0.4632 ( 1608 PWs) bands (ev): -41.0089 -41.0089 -17.8595 -17.8595 -17.2644 -17.2644 -17.0947 -17.0947 5.9549 5.9549 10.9204 10.9204 12.2388 12.2388 12.8968 12.8968 18.0981 18.0981 18.1545 18.1545 19.2636 19.2636 21.5297 21.5297 k = 0.5000 0.1110 0.4554 ( 1608 PWs) bands (ev): -41.0097 -41.0097 -17.8598 -17.8598 -17.2634 -17.2634 -17.0896 -17.0896 5.9736 5.9736 10.8428 10.8428 12.2460 12.2460 12.8871 12.8871 18.0922 18.0922 18.1650 18.1650 19.2718 19.2718 21.5998 21.5998 k = 0.5000 0.1166 0.4475 ( 1606 PWs) bands (ev): -41.0105 -41.0105 -17.8601 -17.8601 -17.2623 -17.2623 -17.0844 -17.0844 5.9928 5.9928 10.7659 10.7659 12.2533 12.2533 12.8750 12.8750 18.0877 18.0877 18.1771 18.1771 19.2801 19.2801 21.6714 21.6714 k = 0.5000 0.1221 0.4397 ( 1608 PWs) bands (ev): -41.0113 -41.0113 -17.8605 -17.8605 -17.2611 -17.2611 -17.0792 -17.0792 6.0125 6.0125 10.6898 10.6898 12.2605 12.2605 12.8607 12.8607 18.0847 18.0847 18.1905 18.1905 19.2886 19.2886 21.7444 21.7444 k = 0.5000 0.1277 0.4318 ( 1610 PWs) bands (ev): -41.0121 -41.0121 -17.8610 -17.8610 -17.2596 -17.2596 -17.0740 -17.0740 6.0326 6.0326 10.6147 10.6147 12.2677 12.2677 12.8444 12.8444 18.0831 18.0831 18.2049 18.2049 19.2974 19.2974 21.8185 21.8185 k = 0.5000 0.1332 0.4240 ( 1604 PWs) bands (ev): -41.0129 -41.0129 -17.8616 -17.8616 -17.2581 -17.2581 -17.0687 -17.0687 6.0529 6.0529 10.5407 10.5407 12.2747 12.2747 12.8264 12.8264 18.0832 18.0832 18.2200 18.2200 19.3067 19.3067 21.8936 21.8936 k = 0.5000 0.1388 0.4161 ( 1614 PWs) bands (ev): -41.0138 -41.0138 -17.8622 -17.8622 -17.2564 -17.2564 -17.0634 -17.0634 6.0735 6.0735 10.4680 10.4680 12.2816 12.2816 12.8069 12.8069 18.0849 18.0849 18.2355 18.2355 19.3166 19.3166 21.9694 21.9694 k = 0.5000 0.1443 0.4082 ( 1614 PWs) bands (ev): -41.0146 -41.0146 -17.8630 -17.8630 -17.2546 -17.2546 -17.0581 -17.0581 6.0942 6.0942 10.3967 10.3967 12.2883 12.2883 12.7861 12.7861 18.0883 18.0883 18.2512 18.2512 19.3272 19.3272 22.0459 22.0459 k = 0.5000 0.1499 0.4004 ( 1614 PWs) bands (ev): -41.0155 -41.0155 -17.8638 -17.8638 -17.2527 -17.2527 -17.0528 -17.0528 6.1150 6.1150 10.3270 10.3270 12.2948 12.2948 12.7644 12.7644 18.0933 18.0933 18.2667 18.2667 19.3386 19.3386 22.1229 22.1229 k = 0.5000 0.1554 0.3925 ( 1606 PWs) bands (ev): -41.0163 -41.0163 -17.8647 -17.8647 -17.2507 -17.2507 -17.0475 -17.0475 6.1358 6.1358 10.2589 10.2589 12.3011 12.3011 12.7418 12.7418 18.1000 18.1000 18.2820 18.2820 19.3508 19.3508 22.2001 22.2001 k = 0.5000 0.1610 0.3847 ( 1604 PWs) bands (ev): -41.0171 -41.0171 -17.8656 -17.8656 -17.2486 -17.2486 -17.0423 -17.0423 6.1566 6.1566 10.1926 10.1926 12.3071 12.3071 12.7187 12.7187 18.1083 18.1083 18.2967 18.2967 19.3638 19.3638 22.2774 22.2774 k = 0.5000 0.1665 0.3768 ( 1604 PWs) bands (ev): -41.0179 -41.0179 -17.8666 -17.8666 -17.2465 -17.2465 -17.0371 -17.0371 6.1772 6.1772 10.1282 10.1282 12.3129 12.3129 12.6953 12.6953 18.1181 18.1181 18.3107 18.3107 19.3777 19.3777 22.3547 22.3547 k = 0.5000 0.1721 0.3690 ( 1602 PWs) bands (ev): -41.0187 -41.0187 -17.8677 -17.8677 -17.2444 -17.2444 -17.0320 -17.0320 6.1975 6.1975 10.0658 10.0658 12.3183 12.3183 12.6716 12.6716 18.1295 18.1295 18.3238 18.3238 19.3924 19.3924 22.4317 22.4317 k = 0.5000 0.1776 0.3611 ( 1604 PWs) bands (ev): -41.0195 -41.0195 -17.8688 -17.8688 -17.2423 -17.2423 -17.0270 -17.0270 6.2176 6.2176 10.0055 10.0055 12.3234 12.3234 12.6480 12.6480 18.1423 18.1423 18.3361 18.3361 19.4078 19.4078 22.5083 22.5083 k = 0.5000 0.1832 0.3533 ( 1604 PWs) bands (ev): -41.0203 -41.0203 -17.8699 -17.8699 -17.2401 -17.2401 -17.0221 -17.0221 6.2373 6.2373 9.9475 9.9475 12.3283 12.3283 12.6246 12.6246 18.1563 18.1563 18.3473 18.3473 19.4238 19.4238 22.5843 22.5843 k = 0.5000 0.1887 0.3454 ( 1602 PWs) bands (ev): -41.0211 -41.0211 -17.8710 -17.8710 -17.2380 -17.2380 -17.0173 -17.0173 6.2566 6.2566 9.8918 9.8918 12.3328 12.3328 12.6015 12.6015 18.1716 18.1716 18.3575 18.3575 19.4404 19.4404 22.6595 22.6595 k = 0.5000 0.1943 0.3376 ( 1602 PWs) bands (ev): -41.0218 -41.0218 -17.8721 -17.8721 -17.2359 -17.2359 -17.0126 -17.0126 6.2753 6.2753 9.8386 9.8386 12.3369 12.3369 12.5789 12.5789 18.1879 18.1879 18.3666 18.3666 19.4573 19.4573 22.7338 22.7338 k = 0.5000 0.1999 0.3297 ( 1606 PWs) bands (ev): -41.0225 -41.0225 -17.8733 -17.8733 -17.2339 -17.2339 -17.0081 -17.0081 6.2934 6.2934 9.7879 9.7879 12.3408 12.3408 12.5570 12.5570 18.2050 18.2050 18.3748 18.3748 19.4744 19.4744 22.8069 22.8069 k = 0.5000 0.2054 0.3219 ( 1606 PWs) bands (ev): -41.0232 -41.0232 -17.8744 -17.8744 -17.2319 -17.2319 -17.0037 -17.0037 6.3108 6.3108 9.7398 9.7398 12.3443 12.3443 12.5358 12.5358 18.2228 18.2228 18.3820 18.3820 19.4916 19.4916 22.8788 22.8788 k = 0.5000 0.2110 0.3140 ( 1608 PWs) bands (ev): -41.0238 -41.0238 -17.8755 -17.8755 -17.2300 -17.2300 -16.9995 -16.9995 6.3275 6.3275 9.6944 9.6944 12.3475 12.3475 12.5155 12.5155 18.2411 18.2411 18.3882 18.3882 19.5086 19.5086 22.9493 22.9493 k = 0.5000 0.2165 0.3062 ( 1606 PWs) bands (ev): -41.0244 -41.0244 -17.8766 -17.8766 -17.2282 -17.2282 -16.9955 -16.9955 6.3434 6.3434 9.6517 9.6517 12.3504 12.3504 12.4962 12.4962 18.2596 18.2596 18.3936 18.3936 19.5253 19.5253 23.0183 23.0183 k = 0.5000 0.2221 0.2983 ( 1610 PWs) bands (ev): -41.0250 -41.0250 -17.8776 -17.8776 -17.2265 -17.2265 -16.9918 -16.9918 6.3584 6.3584 9.6120 9.6120 12.3530 12.3530 12.4779 12.4779 18.2782 18.2782 18.3982 18.3982 19.5416 19.5416 23.0856 23.0856 k = 0.5000 0.2276 0.2905 ( 1610 PWs) bands (ev): -41.0255 -41.0255 -17.8786 -17.8786 -17.2249 -17.2249 -16.9882 -16.9882 6.3724 6.3724 9.5751 9.5751 12.3553 12.3553 12.4608 12.4608 18.2965 18.2965 18.4021 18.4021 19.5572 19.5572 23.1511 23.1511 k = 0.5000 0.2332 0.2826 ( 1608 PWs) bands (ev): -41.0260 -41.0260 -17.8795 -17.8795 -17.2234 -17.2234 -16.9849 -16.9849 6.3854 6.3854 9.5412 9.5412 12.3574 12.3574 12.4450 12.4450 18.3145 18.3145 18.4054 18.4054 19.5720 19.5720 23.2149 23.2149 k = 0.5000 0.2387 0.2748 ( 1608 PWs) bands (ev): -41.0265 -41.0265 -17.8803 -17.8803 -17.2220 -17.2220 -16.9819 -16.9819 6.3974 6.3974 9.5104 9.5104 12.3592 12.3592 12.4305 12.4305 18.3316 18.3316 18.4081 18.4081 19.5858 19.5858 23.2769 23.2769 k = 0.5000 0.2443 0.2669 ( 1606 PWs) bands (ev): -41.0269 -41.0269 -17.8811 -17.8811 -17.2207 -17.2207 -16.9792 -16.9792 6.4082 6.4082 9.4827 9.4827 12.3607 12.3607 12.4173 12.4173 18.3479 18.3479 18.4103 18.4103 19.5986 19.5986 23.3371 23.3371 k = 0.5000 0.2498 0.2591 ( 1608 PWs) bands (ev): -41.0273 -41.0273 -17.8818 -17.8818 -17.2196 -17.2196 -16.9767 -16.9767 6.4179 6.4179 9.4581 9.4581 12.3620 12.3620 12.4056 12.4056 18.3629 18.3629 18.4121 18.4121 19.6102 19.6102 23.3957 23.3957 k = 0.5000 0.2554 0.2512 ( 1606 PWs) bands (ev): -41.0276 -41.0276 -17.8825 -17.8825 -17.2187 -17.2187 -16.9745 -16.9745 6.4264 6.4264 9.4367 9.4367 12.3631 12.3631 12.3954 12.3954 18.3765 18.3765 18.4135 18.4135 19.6204 19.6204 23.4529 23.4529 k = 0.5000 0.2609 0.2434 ( 1602 PWs) bands (ev): -41.0278 -41.0278 -17.8830 -17.8830 -17.2178 -17.2178 -16.9727 -16.9727 6.4337 6.4337 9.4186 9.4186 12.3640 12.3640 12.3868 12.3868 18.3884 18.3884 18.4147 18.4147 19.6292 19.6292 23.5087 23.5087 k = 0.5000 0.2665 0.2355 ( 1602 PWs) bands (ev): -41.0281 -41.0281 -17.8835 -17.8835 -17.2171 -17.2171 -16.9712 -16.9712 6.4396 6.4396 9.4037 9.4037 12.3645 12.3645 12.3797 12.3797 18.3984 18.3984 18.4155 18.4155 19.6366 19.6366 23.5635 23.5635 k = 0.5000 0.2720 0.2277 ( 1610 PWs) bands (ev): -41.0282 -41.0282 -17.8838 -17.8838 -17.2166 -17.2166 -16.9700 -16.9700 6.4443 6.4443 9.3921 9.3921 12.3648 12.3648 12.3744 12.3744 18.4064 18.4064 18.4162 18.4162 19.6423 19.6423 23.6174 23.6174 k = 0.5000 0.2776 0.2198 ( 1612 PWs) bands (ev): -41.0284 -41.0284 -17.8841 -17.8841 -17.2162 -17.2162 -16.9691 -16.9691 6.4477 6.4477 9.3838 9.3838 12.3646 12.3646 12.3709 12.3709 18.4122 18.4122 18.4166 18.4166 19.6465 19.6465 23.6703 23.6703 k = 0.5000 0.2831 0.2120 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8842 -17.8842 -17.2160 -17.2160 -16.9686 -16.9686 6.4497 6.4497 9.3788 9.3788 12.3640 12.3640 12.3693 12.3693 18.4157 18.4157 18.4168 18.4168 19.6490 19.6490 23.7203 23.7203 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8843 -17.8843 -17.2159 -17.2159 -16.9684 -16.9684 6.4503 6.4503 9.3771 9.3771 12.3637 12.3637 12.3689 12.3689 18.4169 18.4169 18.4169 18.4169 19.6498 19.6498 23.7498 23.7498 k = 0.5000 0.2887 0.2041 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8843 -17.8843 -17.2159 -17.2159 -16.9684 -16.9684 6.4503 6.4503 9.3771 9.3771 12.3637 12.3637 12.3689 12.3689 18.4169 18.4169 18.4169 18.4169 19.6498 19.6498 23.7498 23.7498 k = 0.4972 0.2871 0.2132 ( 1622 PWs) bands (ev): -41.0285 -41.0285 -17.8842 -17.8842 -17.2160 -17.2160 -16.9686 -16.9686 6.4497 6.4497 9.3788 9.3788 12.3640 12.3640 12.3693 12.3693 18.4157 18.4157 18.4168 18.4168 19.6490 19.6490 23.7202 23.7202 k = 0.4944 0.2855 0.2223 ( 1615 PWs) bands (ev): -41.0284 -41.0284 -17.8841 -17.8841 -17.2162 -17.2162 -16.9691 -16.9691 6.4476 6.4476 9.3838 9.3838 12.3646 12.3646 12.3709 12.3709 18.4122 18.4122 18.4166 18.4166 19.6465 19.6465 23.6702 23.6702 k = 0.4917 0.2839 0.2313 ( 1609 PWs) bands (ev): -41.0282 -41.0282 -17.8838 -17.8838 -17.2166 -17.2166 -16.9700 -16.9700 6.4443 6.4443 9.3921 9.3921 12.3648 12.3648 12.3744 12.3744 18.4063 18.4063 18.4162 18.4162 19.6423 19.6423 23.6172 23.6172 k = 0.4889 0.2823 0.2404 ( 1603 PWs) bands (ev): -41.0281 -41.0281 -17.8835 -17.8835 -17.2171 -17.2171 -16.9712 -16.9712 6.4396 6.4396 9.4037 9.4037 12.3645 12.3645 12.3798 12.3798 18.3982 18.3982 18.4157 18.4157 19.6365 19.6365 23.5632 23.5632 k = 0.4861 0.2807 0.2495 ( 1601 PWs) bands (ev): -41.0278 -41.0278 -17.8830 -17.8830 -17.2178 -17.2178 -16.9727 -16.9727 6.4336 6.4336 9.4187 9.4187 12.3639 12.3639 12.3869 12.3869 18.3880 18.3880 18.4150 18.4150 19.6292 19.6292 23.5082 23.5082 k = 0.4833 0.2791 0.2586 ( 1608 PWs) bands (ev): -41.0276 -41.0276 -17.8825 -17.8825 -17.2187 -17.2187 -16.9746 -16.9746 6.4264 6.4264 9.4368 9.4368 12.3629 12.3629 12.3956 12.3956 18.3757 18.3757 18.4142 18.4142 19.6204 19.6204 23.4521 23.4521 k = 0.4806 0.2774 0.2676 ( 1612 PWs) bands (ev): -41.0273 -41.0273 -17.8818 -17.8818 -17.2196 -17.2196 -16.9767 -16.9767 6.4179 6.4179 9.4583 9.4583 12.3617 12.3617 12.4060 12.4060 18.3616 18.3616 18.4133 18.4133 19.6101 19.6101 23.3945 23.3945 k = 0.4778 0.2758 0.2767 ( 1611 PWs) bands (ev): -41.0269 -41.0269 -17.8811 -17.8811 -17.2208 -17.2208 -16.9792 -16.9792 6.4082 6.4082 9.4829 9.4829 12.3602 12.3602 12.4179 12.4179 18.3457 18.3457 18.4124 18.4124 19.5985 19.5985 23.3352 23.3352 k = 0.4750 0.2742 0.2858 ( 1609 PWs) bands (ev): -41.0265 -41.0265 -17.8803 -17.8803 -17.2220 -17.2220 -16.9819 -16.9819 6.3973 6.3973 9.5106 9.5106 12.3584 12.3584 12.4314 12.4314 18.3282 18.3282 18.4114 18.4114 19.5857 19.5857 23.2739 23.2739 k = 0.4722 0.2726 0.2948 ( 1605 PWs) bands (ev): -41.0260 -41.0260 -17.8795 -17.8795 -17.2234 -17.2234 -16.9850 -16.9850 6.3853 6.3853 9.5415 9.5415 12.3562 12.3562 12.4464 12.4464 18.3092 18.3092 18.4103 18.4103 19.5719 19.5719 23.2106 23.2106 k = 0.4694 0.2710 0.3039 ( 1609 PWs) bands (ev): -41.0255 -41.0255 -17.8786 -17.8786 -17.2249 -17.2249 -16.9882 -16.9882 6.3722 6.3722 9.5754 9.5754 12.3536 12.3536 12.4629 12.4629 18.2888 18.2888 18.4093 18.4093 19.5571 19.5571 23.1450 23.1450 k = 0.4667 0.2694 0.3130 ( 1609 PWs) bands (ev): -41.0250 -41.0250 -17.8776 -17.8776 -17.2265 -17.2265 -16.9918 -16.9918 6.3581 6.3581 9.6123 9.6123 12.3507 12.3507 12.4808 12.4808 18.2672 18.2672 18.4084 18.4084 19.5415 19.5415 23.0773 23.0773 k = 0.4639 0.2678 0.3221 ( 1609 PWs) bands (ev): -41.0244 -41.0244 -17.8765 -17.8765 -17.2283 -17.2283 -16.9955 -16.9955 6.3431 6.3431 9.6522 9.6522 12.3472 12.3472 12.5002 12.5002 18.2445 18.2445 18.4076 18.4076 19.5254 19.5254 23.0074 23.0074 k = 0.4611 0.2662 0.3311 ( 1607 PWs) bands (ev): -41.0238 -41.0238 -17.8755 -17.8755 -17.2301 -17.2301 -16.9995 -16.9995 6.3271 6.3271 9.6948 9.6948 12.3433 12.3433 12.5209 12.5209 18.2207 18.2207 18.4068 18.4068 19.5088 19.5088 22.9354 22.9354 k = 0.4583 0.2646 0.3402 ( 1607 PWs) bands (ev): -41.0232 -41.0232 -17.8744 -17.8744 -17.2320 -17.2320 -17.0036 -17.0036 6.3103 6.3103 9.7403 9.7403 12.3389 12.3389 12.5430 12.5430 18.1959 18.1959 18.4063 18.4063 19.4920 19.4920 22.8614 22.8614 k = 0.4556 0.2630 0.3493 ( 1601 PWs) bands (ev): -41.0225 -41.0225 -17.8733 -17.8733 -17.2341 -17.2341 -17.0080 -17.0080 6.2927 6.2927 9.7885 9.7885 12.3339 12.3339 12.5664 12.5664 18.1701 18.1701 18.4059 18.4059 19.4752 19.4752 22.7855 22.7855 k = 0.4528 0.2614 0.3584 ( 1596 PWs) bands (ev): -41.0218 -41.0218 -17.8721 -17.8721 -17.2362 -17.2362 -17.0124 -17.0124 6.2743 6.2743 9.8393 9.8393 12.3283 12.3283 12.5911 12.5911 18.1432 18.1432 18.4058 18.4058 19.4587 19.4587 22.7080 22.7080 k = 0.4500 0.2598 0.3674 ( 1594 PWs) bands (ev): -41.0211 -41.0211 -17.8710 -17.8710 -17.2383 -17.2383 -17.0170 -17.0170 6.2553 6.2553 9.8926 9.8926 12.3222 12.3222 12.6170 12.6170 18.1153 18.1153 18.4061 18.4061 19.4426 19.4426 22.6290 22.6290 k = 0.4472 0.2582 0.3765 ( 1598 PWs) bands (ev): -41.0203 -41.0203 -17.8699 -17.8699 -17.2405 -17.2405 -17.0217 -17.0217 6.2357 6.2357 9.9484 9.9484 12.3155 12.3155 12.6441 12.6441 18.0862 18.0862 18.4066 18.4066 19.4273 19.4273 22.5488 22.5488 k = 0.4444 0.2566 0.3856 ( 1598 PWs) bands (ev): -41.0195 -41.0195 -17.8688 -17.8688 -17.2428 -17.2428 -17.0264 -17.0264 6.2156 6.2156 10.0064 10.0064 12.3081 12.3081 12.6723 12.6723 18.0560 18.0560 18.4076 18.4076 19.4129 19.4129 22.4677 22.4677 k = 0.4417 0.2550 0.3946 ( 1598 PWs) bands (ev): -41.0188 -41.0188 -17.8678 -17.8678 -17.2451 -17.2451 -17.0312 -17.0312 6.1950 6.1950 10.0667 10.0667 12.3001 12.3001 12.7016 12.7016 18.0245 18.0245 18.4090 18.4090 19.3996 19.3996 22.3858 22.3858 k = 0.4389 0.2534 0.4037 ( 1598 PWs) bands (ev): -41.0179 -41.0179 -17.8667 -17.8667 -17.2474 -17.2474 -17.0361 -17.0361 6.1739 6.1739 10.1291 10.1291 12.2914 12.2914 12.7320 12.7320 17.9916 17.9916 18.4109 18.4109 19.3877 19.3877 22.3036 22.3036 k = 0.4361 0.2518 0.4128 ( 1598 PWs) bands (ev): -41.0171 -41.0171 -17.8658 -17.8658 -17.2497 -17.2497 -17.0410 -17.0410 6.1525 6.1525 10.1935 10.1935 12.2822 12.2822 12.7633 12.7633 17.9573 17.9573 18.4133 18.4133 19.3774 19.3774 22.2213 22.2213 k = 0.4333 0.2502 0.4219 ( 1600 PWs) bands (ev): -41.0163 -41.0163 -17.8649 -17.8649 -17.2520 -17.2520 -17.0458 -17.0458 6.1308 6.1308 10.2598 10.2598 12.2723 12.2723 12.7955 12.7955 17.9213 17.9213 18.4163 18.4163 19.3687 19.3687 22.1393 22.1393 k = 0.4306 0.2486 0.4309 ( 1601 PWs) bands (ev): -41.0155 -41.0155 -17.8640 -17.8640 -17.2543 -17.2543 -17.0506 -17.0506 6.1089 6.1089 10.3278 10.3278 12.2617 12.2617 12.8287 12.8287 17.8838 17.8838 18.4199 18.4199 19.3619 19.3619 22.0578 22.0578 k = 0.4278 0.2470 0.4400 ( 1605 PWs) bands (ev): -41.0147 -41.0147 -17.8633 -17.8633 -17.2565 -17.2565 -17.0554 -17.0554 6.0867 6.0867 10.3974 10.3974 12.2506 12.2506 12.8626 12.8626 17.8446 17.8446 18.4241 18.4241 19.3569 19.3569 21.9773 21.9773 k = 0.4250 0.2454 0.4491 ( 1607 PWs) bands (ev): -41.0138 -41.0138 -17.8626 -17.8626 -17.2587 -17.2587 -17.0601 -17.0601 6.0645 6.0645 10.4685 10.4685 12.2388 12.2388 12.8973 12.8973 17.8036 17.8036 18.4291 18.4291 19.3538 19.3538 21.8980 21.8980 k = 0.4222 0.2438 0.4581 ( 1607 PWs) bands (ev): -41.0130 -41.0130 -17.8621 -17.8621 -17.2609 -17.2609 -17.0647 -17.0647 6.0421 6.0421 10.5409 10.5409 12.2265 12.2265 12.9328 12.9328 17.7610 17.7610 18.4347 18.4347 19.3525 19.3525 21.8205 21.8205 k = 0.4194 0.2422 0.4672 ( 1607 PWs) bands (ev): -41.0122 -41.0122 -17.8616 -17.8616 -17.2629 -17.2629 -17.0692 -17.0692 6.0197 6.0197 10.6144 10.6144 12.2136 12.2136 12.9689 12.9689 17.7166 17.7166 18.4411 18.4411 19.3529 19.3529 21.7451 21.7451 k = 0.4167 0.2406 0.4763 ( 1607 PWs) bands (ev): -41.0114 -41.0114 -17.8612 -17.8612 -17.2649 -17.2649 -17.0735 -17.0735 5.9973 5.9973 10.6890 10.6890 12.2001 12.2001 13.0056 13.0056 17.6707 17.6707 18.4483 18.4483 19.3549 19.3549 21.6721 21.6721 k = 0.4139 0.2390 0.4854 ( 1607 PWs) bands (ev): -41.0106 -41.0106 -17.8610 -17.8610 -17.2668 -17.2668 -17.0777 -17.0777 5.9750 5.9750 10.7645 10.7645 12.1861 12.1861 13.0428 13.0428 17.6231 17.6231 18.4563 18.4563 19.3582 19.3582 21.6022 21.6022 k = 0.4111 0.2374 0.4944 ( 1611 PWs) bands (ev): -41.0099 -41.0099 -17.8608 -17.8608 -17.2686 -17.2686 -17.0818 -17.0818 5.9528 5.9528 10.8406 10.8406 12.1716 12.1716 13.0806 13.0806 17.5742 17.5742 18.4650 18.4650 19.3625 19.3625 21.5356 21.5356 k = 0.4083 0.2358 0.5035 ( 1613 PWs) bands (ev): -41.0091 -41.0091 -17.8608 -17.8608 -17.2702 -17.2702 -17.0857 -17.0857 5.9307 5.9307 10.9173 10.9173 12.1566 12.1566 13.1188 13.1188 17.5239 17.5239 18.4746 18.4746 19.3676 19.3676 21.4729 21.4729 k = 0.4056 0.2341 0.5126 ( 1613 PWs) bands (ev): -41.0084 -41.0084 -17.8609 -17.8609 -17.2717 -17.2717 -17.0894 -17.0894 5.9087 5.9087 10.9943 10.9943 12.1411 12.1411 13.1574 13.1574 17.4725 17.4725 18.4851 18.4851 19.3731 19.3731 21.4146 21.4146 k = 0.4028 0.2325 0.5217 ( 1615 PWs) bands (ev): -41.0077 -41.0077 -17.8610 -17.8610 -17.2731 -17.2731 -17.0929 -17.0929 5.8870 5.8870 11.0715 11.0715 12.1251 12.1251 13.1963 13.1963 17.4201 17.4201 18.4963 18.4963 19.3785 19.3785 21.3612 21.3612 k = 0.4000 0.2309 0.5307 ( 1617 PWs) bands (ev): -41.0071 -41.0071 -17.8613 -17.8613 -17.2744 -17.2744 -17.0961 -17.0961 5.8654 5.8654 11.1488 11.1488 12.1087 12.1087 13.2355 13.2355 17.3668 17.3668 18.5083 18.5083 19.3835 19.3835 21.3130 21.3130 k = 0.3972 0.2293 0.5398 ( 1617 PWs) bands (ev): -41.0064 -41.0064 -17.8616 -17.8616 -17.2755 -17.2755 -17.0992 -17.0992 5.8441 5.8441 11.2259 11.2259 12.0919 12.0919 13.2750 13.2750 17.3129 17.3129 18.5212 18.5212 19.3876 19.3876 21.2707 21.2707 k = 0.3944 0.2277 0.5489 ( 1615 PWs) bands (ev): -41.0059 -41.0059 -17.8621 -17.8621 -17.2764 -17.2764 -17.1020 -17.1020 5.8230 5.8230 11.3026 11.3026 12.0747 12.0747 13.3147 13.3147 17.2584 17.2584 18.5348 18.5348 19.3906 19.3906 21.2346 21.2346 k = 0.3917 0.2261 0.5579 ( 1612 PWs) bands (ev): -41.0053 -41.0053 -17.8626 -17.8626 -17.2772 -17.2772 -17.1046 -17.1046 5.8022 5.8022 11.3788 11.3788 12.0572 12.0572 13.3545 13.3545 17.2037 17.2037 18.5491 18.5491 19.3920 19.3920 21.2050 21.2050 k = 0.3889 0.2245 0.5670 ( 1614 PWs) bands (ev): -41.0048 -41.0048 -17.8631 -17.8631 -17.2779 -17.2779 -17.1069 -17.1069 5.7817 5.7817 11.4542 11.4542 12.0393 12.0393 13.3945 13.3945 17.1488 17.1488 18.5641 18.5641 19.3916 19.3916 21.1823 21.1823 k = 0.3861 0.2229 0.5761 ( 1616 PWs) bands (ev): -41.0044 -41.0044 -17.8637 -17.8637 -17.2783 -17.2783 -17.1090 -17.1090 5.7615 5.7615 11.5287 11.5287 12.0213 12.0213 13.4345 13.4345 17.0939 17.0939 18.5797 18.5797 19.3893 19.3893 21.1666 21.1666 k = 0.3833 0.2213 0.5852 ( 1618 PWs) bands (ev): -41.0040 -41.0040 -17.8644 -17.8644 -17.2787 -17.2787 -17.1108 -17.1108 5.7415 5.7415 11.6017 11.6017 12.0034 12.0034 13.4746 13.4746 17.0391 17.0391 18.5959 18.5959 19.3849 19.3849 21.1579 21.1579 k = 0.3806 0.2197 0.5942 ( 1618 PWs) bands (ev): -41.0036 -41.0036 -17.8650 -17.8650 -17.2788 -17.2788 -17.1123 -17.1123 5.7218 5.7218 11.6727 11.6727 11.9860 11.9860 13.5147 13.5147 16.9846 16.9846 18.6126 18.6126 19.3786 19.3786 21.1560 21.1560 k = 0.3778 0.2181 0.6033 ( 1620 PWs) bands (ev): -41.0034 -41.0034 -17.8656 -17.8656 -17.2788 -17.2788 -17.1136 -17.1136 5.7024 5.7024 11.7403 11.7403 11.9705 11.9705 13.5547 13.5547 16.9304 16.9304 18.6296 18.6296 19.3705 19.3705 21.1038 21.1038 k = 0.3750 0.2165 0.6124 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.6250-0.0722 0.4082 ( 1624 PWs) bands (ev): -41.0031 -41.0031 -17.8663 -17.8663 -17.2787 -17.2787 -17.1146 -17.1146 5.6832 5.6832 11.8007 11.8007 11.9605 11.9605 13.5948 13.5948 16.8767 16.8767 18.6469 18.6469 19.3608 19.3608 21.0208 21.0208 k = 0.6202-0.0805 0.4082 ( 1620 PWs) bands (ev): -41.0028 -41.0028 -17.8673 -17.8673 -17.2783 -17.2783 -17.1161 -17.1161 5.6500 5.6500 11.8929 11.8929 11.9551 11.9551 13.6651 13.6651 16.7848 16.7848 18.6765 18.6765 19.3428 19.3428 20.8770 20.8770 k = 0.6154-0.0888 0.4082 ( 1612 PWs) bands (ev): -41.0025 -41.0025 -17.8684 -17.8684 -17.2778 -17.2778 -17.1173 -17.1173 5.6167 5.6167 11.9392 11.9392 11.9975 11.9975 13.7374 13.7374 16.6943 16.6943 18.7050 18.7050 19.3247 19.3247 20.7330 20.7330 k = 0.6106-0.0972 0.4082 ( 1612 PWs) bands (ev): -41.0022 -41.0022 -17.8695 -17.8695 -17.2774 -17.2774 -17.1182 -17.1182 5.5834 5.5834 11.9355 11.9355 12.0912 12.0912 13.8118 13.8118 16.6053 16.6053 18.7325 18.7325 19.3066 19.3066 20.5890 20.5890 k = 0.6058-0.1055 0.4082 ( 1612 PWs) bands (ev): -41.0020 -41.0020 -17.8705 -17.8705 -17.2769 -17.2769 -17.1189 -17.1189 5.5502 5.5502 11.9303 11.9303 12.1875 12.1875 13.8880 13.8880 16.5179 16.5179 18.7589 18.7589 19.2885 19.2885 20.4452 20.4452 k = 0.6010-0.1138 0.4082 ( 1604 PWs) bands (ev): -41.0018 -41.0018 -17.8716 -17.8716 -17.2765 -17.2765 -17.1194 -17.1194 5.5175 5.5175 11.9253 11.9253 12.2841 12.2841 13.9659 13.9659 16.4325 16.4325 18.7842 18.7842 19.2706 19.2706 20.3020 20.3020 k = 0.5962-0.1221 0.4082 ( 1606 PWs) bands (ev): -41.0016 -41.0016 -17.8727 -17.8727 -17.2761 -17.2761 -17.1196 -17.1196 5.4853 5.4853 11.9208 11.9208 12.3805 12.3805 14.0454 14.0454 16.3490 16.3490 18.8084 18.8084 19.2529 19.2529 20.1595 20.1595 k = 0.5913-0.1305 0.4082 ( 1606 PWs) bands (ev): -41.0015 -41.0015 -17.8737 -17.8737 -17.2757 -17.2757 -17.1196 -17.1196 5.4538 5.4538 11.9168 11.9168 12.4762 12.4762 14.1262 14.1262 16.2676 16.2676 18.8315 18.8315 19.2355 19.2355 20.0182 20.0182 k = 0.5865-0.1388 0.4082 ( 1606 PWs) bands (ev): -41.0013 -41.0013 -17.8748 -17.8748 -17.2754 -17.2754 -17.1194 -17.1194 5.4232 5.4232 11.9133 11.9133 12.5710 12.5710 14.2082 14.2082 16.1884 16.1884 18.8535 18.8535 19.2185 19.2185 19.8783 19.8783 k = 0.5817-0.1471 0.4082 ( 1614 PWs) bands (ev): -41.0012 -41.0012 -17.8759 -17.8759 -17.2752 -17.2752 -17.1190 -17.1190 5.3936 5.3936 11.9103 11.9103 12.6644 12.6644 14.2911 14.2911 16.1117 16.1117 18.8743 18.8743 19.2020 19.2020 19.7401 19.7401 k = 0.5769-0.1554 0.4082 ( 1614 PWs) bands (ev): -41.0011 -41.0011 -17.8769 -17.8769 -17.2750 -17.2750 -17.1184 -17.1184 5.3650 5.3650 11.9076 11.9076 12.7561 12.7561 14.3746 14.3746 16.0373 16.0373 18.8939 18.8939 19.1860 19.1860 19.6041 19.6041 k = 0.5721-0.1638 0.4082 ( 1614 PWs) bands (ev): -41.0011 -41.0011 -17.8779 -17.8779 -17.2749 -17.2749 -17.1177 -17.1177 5.3377 5.3377 11.9054 11.9054 12.8458 12.8458 14.4585 14.4585 15.9656 15.9656 18.9123 18.9123 19.1706 19.1706 19.4706 19.4706 k = 0.5673-0.1721 0.4082 ( 1614 PWs) bands (ev): -41.0010 -41.0010 -17.8789 -17.8789 -17.2748 -17.2748 -17.1168 -17.1168 5.3117 5.3117 11.9035 11.9035 12.9330 12.9330 14.5424 14.5424 15.8966 15.8966 18.9296 18.9296 19.1556 19.1556 19.3402 19.3402 k = 0.5625-0.1804 0.4082 ( 1616 PWs) bands (ev): -41.0010 -41.0010 -17.8798 -17.8798 -17.2748 -17.2748 -17.1159 -17.1159 5.2871 5.2871 11.9018 11.9018 13.0175 13.0175 14.6259 14.6259 15.8304 15.8304 18.9455 18.9455 19.1403 19.1403 19.2144 19.2144 k = 0.5577-0.1887 0.4082 ( 1610 PWs) bands (ev): -41.0009 -41.0009 -17.8807 -17.8807 -17.2749 -17.2749 -17.1149 -17.1149 5.2640 5.2640 11.9005 11.9005 13.0988 13.0988 14.7086 14.7086 15.7673 15.7673 18.9600 18.9600 19.0851 19.0851 19.1335 19.1335 k = 0.5529-0.1971 0.4082 ( 1612 PWs) bands (ev): -41.0009 -41.0009 -17.8815 -17.8815 -17.2750 -17.2750 -17.1138 -17.1138 5.2425 5.2425 11.8994 11.8994 13.1765 13.1765 14.7897 14.7897 15.7073 15.7073 18.9609 18.9609 18.9815 18.9815 19.1187 19.1187 k = 0.5481-0.2054 0.4082 ( 1614 PWs) bands (ev): -41.0009 -41.0009 -17.8823 -17.8823 -17.2751 -17.2751 -17.1127 -17.1127 5.2227 5.2227 11.8985 11.8985 13.2502 13.2502 14.8688 14.8688 15.6507 15.6507 18.8539 18.8539 18.9876 18.9876 19.1071 19.1071 k = 0.5433-0.2137 0.4082 ( 1614 PWs) bands (ev): -41.0008 -41.0008 -17.8831 -17.8831 -17.2753 -17.2753 -17.1117 -17.1117 5.2045 5.2045 11.8978 11.8978 13.3195 13.3195 14.9451 14.9451 15.5978 15.5978 18.7466 18.7466 18.9984 18.9984 19.0967 19.0967 k = 0.5385-0.2221 0.4082 ( 1614 PWs) bands (ev): -41.0008 -41.0008 -17.8838 -17.8838 -17.2754 -17.2754 -17.1106 -17.1106 5.1881 5.1881 11.8972 11.8972 13.3837 13.3837 15.0177 15.0177 15.5489 15.5489 18.6457 18.6457 19.0082 19.0082 19.0876 19.0876 k = 0.5337-0.2304 0.4082 ( 1614 PWs) bands (ev): -41.0008 -41.0008 -17.8844 -17.8844 -17.2756 -17.2756 -17.1097 -17.1097 5.1735 5.1735 11.8968 11.8968 13.4424 13.4424 15.0857 15.0857 15.5042 15.5042 18.5527 18.5527 19.0166 19.0166 19.0796 19.0796 k = 0.5288-0.2387 0.4082 ( 1614 PWs) bands (ev): -41.0008 -41.0008 -17.8849 -17.8849 -17.2757 -17.2757 -17.1088 -17.1088 5.1608 5.1608 11.8964 11.8964 13.4951 13.4951 15.1479 15.1479 15.4644 15.4644 18.4684 18.4684 19.0236 19.0236 19.0730 19.0730 k = 0.5240-0.2470 0.4082 ( 1606 PWs) bands (ev): -41.0008 -41.0008 -17.8853 -17.8853 -17.2759 -17.2759 -17.1080 -17.1080 5.1500 5.1500 11.8962 11.8962 13.5410 13.5410 15.2032 15.2032 15.4298 15.4298 18.3942 18.3942 19.0291 19.0291 19.0679 19.0679 k = 0.5192-0.2554 0.4082 ( 1610 PWs) bands (ev): -41.0008 -41.0008 -17.8857 -17.8857 -17.2760 -17.2760 -17.1073 -17.1073 5.1410 5.1410 11.8960 11.8960 13.5797 13.5797 15.2500 15.2500 15.4012 15.4012 18.3313 18.3313 19.0329 19.0329 19.0643 19.0643 k = 0.5144-0.2637 0.4082 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8860 -17.8860 -17.2761 -17.2761 -17.1068 -17.1068 5.1341 5.1341 11.8959 11.8959 13.6105 13.6105 15.2867 15.2867 15.3796 15.3796 18.2808 18.2808 19.0350 19.0350 19.0623 19.0623 k = 0.5096-0.2720 0.4082 ( 1600 PWs) bands (ev): -41.0008 -41.0008 -17.8862 -17.8862 -17.2762 -17.2762 -17.1064 -17.1064 5.1291 5.1291 11.8958 11.8958 13.6329 13.6329 15.3108 15.3108 15.3669 15.3669 18.2438 18.2438 19.0360 19.0360 19.0615 19.0615 k = 0.5048-0.2803 0.4082 ( 1600 PWs) bands (ev): -41.0008 -41.0008 -17.8864 -17.8864 -17.2762 -17.2762 -17.1062 -17.1062 5.1261 5.1261 11.8957 11.8957 13.6466 13.6466 15.3208 15.3208 15.3639 15.3639 18.2213 18.2213 19.0362 19.0362 19.0613 19.0613 k = 0.5000-0.2887 0.4082 ( 1604 PWs) bands (ev): -41.0008 -41.0008 -17.8864 -17.8864 -17.2763 -17.2763 -17.1061 -17.1061 5.1251 5.1251 11.8957 11.8957 13.6511 13.6511 15.3225 15.3225 15.3646 15.3646 18.2137 18.2137 19.0362 19.0362 19.0613 19.0613 Writing output data file TiC.save init_run : 0.06s CPU 0.21s WALL ( 1 calls) electrons : 56.20s CPU 58.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 56.19s CPU 58.85s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 483 calls) cegterg : 52.63s CPU 53.86s WALL ( 500 calls) Called by sum_band: Called by *egterg: h_psi : 26.74s CPU 27.67s WALL ( 9187 calls) s_psi : 0.33s CPU 0.35s WALL ( 9187 calls) g_psi : 0.06s CPU 0.09s WALL ( 8204 calls) cdiaghg : 23.18s CPU 23.72s WALL ( 8687 calls) cegterg:over : 1.76s CPU 1.77s WALL ( 8204 calls) cegterg:upda : 1.40s CPU 1.31s WALL ( 8204 calls) cegterg:last : 0.79s CPU 0.79s WALL ( 1955 calls) cdiaghg:chol : 1.22s CPU 1.19s WALL ( 8687 calls) cdiaghg:inve : 0.39s CPU 0.38s WALL ( 8687 calls) cdiaghg:para : 1.54s CPU 1.58s WALL ( 17374 calls) Called by h_psi: h_psi:vloc : 24.65s CPU 25.53s WALL ( 9187 calls) h_psi:vnl : 2.07s CPU 2.10s WALL ( 9187 calls) add_vuspsi : 1.13s CPU 1.12s WALL ( 9187 calls) General routines calbec : 0.92s CPU 0.95s WALL ( 9187 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 23.51s CPU 24.25s WALL ( 595616 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 966 calls) Parallel routines fft_scatter : 11.83s CPU 12.00s WALL ( 595639 calls) PWSCF : 1m 4.07s CPU 1m32.84s WALL This run was terminated on: 17:31:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=