Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrSi.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 29 29 8 625 625 100 Max 30 30 9 628 628 105 Sum 1051 1051 315 22545 22545 3687 bravais-lattice index = 14 lattice parameter (alat) = 10.0224 a.u. unit-cell volume = 472.0587 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.022435 celldm(2)= 1.000000 celldm(3)= 0.706684 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.748162 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.748162 0.663516 0.000000 ) a(3) = ( 0.000000 0.000000 0.706684 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.127573 -0.000000 ) b(2) = ( 0.000000 1.507124 -0.000000 ) b(3) = ( 0.000000 0.000000 1.415060 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3533419 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3533419 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 446 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 2) = ( 0.0059586 0.0156992 -0.0000000), wk = 0.0022422 k( 3) = ( 0.0119173 0.0313984 -0.0000000), wk = 0.0022422 k( 4) = ( 0.0178759 0.0470976 -0.0000000), wk = 0.0022422 k( 5) = ( 0.0238345 0.0627968 -0.0000000), wk = 0.0022422 k( 6) = ( 0.0297932 0.0784960 -0.0000000), wk = 0.0022422 k( 7) = ( 0.0357518 0.0941952 -0.0000000), wk = 0.0022422 k( 8) = ( 0.0417105 0.1098944 -0.0000000), wk = 0.0022422 k( 9) = ( 0.0476691 0.1255936 -0.0000000), wk = 0.0022422 k( 10) = ( 0.0536277 0.1412929 -0.0000000), wk = 0.0022422 k( 11) = ( 0.0595864 0.1569921 -0.0000000), wk = 0.0022422 k( 12) = ( 0.0655450 0.1726912 -0.0000000), wk = 0.0022422 k( 13) = ( 0.0715037 0.1883905 -0.0000000), wk = 0.0022422 k( 14) = ( 0.0774623 0.2040897 -0.0000000), wk = 0.0022422 k( 15) = ( 0.0834209 0.2197889 -0.0000000), wk = 0.0022422 k( 16) = ( 0.0893796 0.2354881 -0.0000000), wk = 0.0022422 k( 17) = ( 0.0953382 0.2511873 -0.0000000), wk = 0.0022422 k( 18) = ( 0.1012968 0.2668865 -0.0000000), wk = 0.0022422 k( 19) = ( 0.1072555 0.2825857 -0.0000000), wk = 0.0022422 k( 20) = ( 0.1132141 0.2982849 -0.0000000), wk = 0.0022422 k( 21) = ( 0.1191727 0.3139841 -0.0000000), wk = 0.0022422 k( 22) = ( 0.1251314 0.3296833 -0.0000000), wk = 0.0022422 k( 23) = ( 0.1310900 0.3453825 -0.0000000), wk = 0.0022422 k( 24) = ( 0.1370487 0.3610817 -0.0000000), wk = 0.0022422 k( 25) = ( 0.1430073 0.3767809 -0.0000000), wk = 0.0022422 k( 26) = ( 0.1489659 0.3924801 -0.0000000), wk = 0.0022422 k( 27) = ( 0.1549246 0.4081793 -0.0000000), wk = 0.0022422 k( 28) = ( 0.1608832 0.4238785 -0.0000000), wk = 0.0022422 k( 29) = ( 0.1668419 0.4395777 -0.0000000), wk = 0.0022422 k( 30) = ( 0.1728005 0.4552770 -0.0000000), wk = 0.0022422 k( 31) = ( 0.1787591 0.4709762 -0.0000000), wk = 0.0022422 k( 32) = ( 0.1847178 0.4866754 -0.0000000), wk = 0.0022422 k( 33) = ( 0.1906764 0.5023746 -0.0000000), wk = 0.0022422 k( 34) = ( 0.1966350 0.5180738 -0.0000000), wk = 0.0022422 k( 35) = ( 0.2025937 0.5337730 -0.0000000), wk = 0.0022422 k( 36) = ( 0.2085523 0.5494722 -0.0000000), wk = 0.0022422 k( 37) = ( 0.2145110 0.5651714 -0.0000000), wk = 0.0022422 k( 38) = ( 0.2204696 0.5808706 -0.0000000), wk = 0.0022422 k( 39) = ( 0.2264282 0.5965698 -0.0000000), wk = 0.0022422 k( 40) = ( 0.2323869 0.6122690 -0.0000000), wk = 0.0022422 k( 41) = ( 0.2383455 0.6279682 -0.0000000), wk = 0.0022422 k( 42) = ( 0.2443041 0.6436674 -0.0000000), wk = 0.0022422 k( 43) = ( 0.2502628 0.6593666 -0.0000000), wk = 0.0022422 k( 44) = ( 0.2562214 0.6750658 -0.0000000), wk = 0.0022422 k( 45) = ( 0.2621800 0.6907650 -0.0000000), wk = 0.0022422 k( 46) = ( 0.2681387 0.7064642 -0.0000000), wk = 0.0022422 k( 47) = ( 0.2740973 0.7221634 -0.0000000), wk = 0.0022422 k( 48) = ( 0.2800560 0.7378626 -0.0000000), wk = 0.0022422 k( 49) = ( 0.2860146 0.7535618 -0.0000000), wk = 0.0022422 k( 50) = ( 0.2860146 0.7535618 -0.0000000), wk = 0.0022422 k( 51) = ( 0.2691902 0.7535618 -0.0000000), wk = 0.0022422 k( 52) = ( 0.2523658 0.7535618 -0.0000000), wk = 0.0022422 k( 53) = ( 0.2355414 0.7535619 -0.0000000), wk = 0.0022422 k( 54) = ( 0.2187170 0.7535619 -0.0000000), wk = 0.0022422 k( 55) = ( 0.2018927 0.7535618 -0.0000000), wk = 0.0022422 k( 56) = ( 0.1850683 0.7535618 -0.0000000), wk = 0.0022422 k( 57) = ( 0.1682439 0.7535619 -0.0000000), wk = 0.0022422 k( 58) = ( 0.1514195 0.7535618 -0.0000000), wk = 0.0022422 k( 59) = ( 0.1345951 0.7535619 -0.0000000), wk = 0.0022422 k( 60) = ( 0.1177707 0.7535619 -0.0000000), wk = 0.0022422 k( 61) = ( 0.1009463 0.7535618 -0.0000000), wk = 0.0022422 k( 62) = ( 0.0841219 0.7535619 -0.0000000), wk = 0.0022422 k( 63) = ( 0.0672975 0.7535618 -0.0000000), wk = 0.0022422 k( 64) = ( 0.0504732 0.7535618 -0.0000000), wk = 0.0022422 k( 65) = ( 0.0336488 0.7535619 -0.0000000), wk = 0.0022422 k( 66) = ( 0.0168244 0.7535618 -0.0000000), wk = 0.0022422 k( 67) = ( 0.0000000 0.7535618 -0.0000000), wk = 0.0022422 k( 68) = ( 0.0000000 0.7535618 -0.0000000), wk = 0.0022422 k( 69) = ( 0.0000000 0.7535618 0.0168459), wk = 0.0022422 k( 70) = ( 0.0000000 0.7535618 0.0336919), wk = 0.0022422 k( 71) = ( 0.0000000 0.7535618 0.0505379), wk = 0.0022422 k( 72) = ( 0.0000000 0.7535618 0.0673838), wk = 0.0022422 k( 73) = ( 0.0000000 0.7535618 0.0842298), wk = 0.0022422 k( 74) = ( 0.0000000 0.7535618 0.1010757), wk = 0.0022422 k( 75) = ( 0.0000000 0.7535618 0.1179217), wk = 0.0022422 k( 76) = ( 0.0000000 0.7535618 0.1347676), wk = 0.0022422 k( 77) = ( 0.0000000 0.7535618 0.1516136), wk = 0.0022422 k( 78) = ( 0.0000000 0.7535618 0.1684595), wk = 0.0022422 k( 79) = ( 0.0000000 0.7535618 0.1853055), wk = 0.0022422 k( 80) = ( 0.0000000 0.7535618 0.2021514), wk = 0.0022422 k( 81) = ( 0.0000000 0.7535618 0.2189974), wk = 0.0022422 k( 82) = ( 0.0000000 0.7535618 0.2358433), wk = 0.0022422 k( 83) = ( 0.0000000 0.7535618 0.2526893), wk = 0.0022422 k( 84) = ( 0.0000000 0.7535618 0.2695352), wk = 0.0022422 k( 85) = ( 0.0000000 0.7535618 0.2863812), wk = 0.0022422 k( 86) = ( 0.0000000 0.7535618 0.3032271), wk = 0.0022422 k( 87) = ( 0.0000000 0.7535618 0.3200731), wk = 0.0022422 k( 88) = ( 0.0000000 0.7535618 0.3369190), wk = 0.0022422 k( 89) = ( 0.0000000 0.7535618 0.3537650), wk = 0.0022422 k( 90) = ( 0.0000000 0.7535618 0.3706109), wk = 0.0022422 k( 91) = ( 0.0000000 0.7535618 0.3874569), wk = 0.0022422 k( 92) = ( 0.0000000 0.7535618 0.4043028), wk = 0.0022422 k( 93) = ( 0.0000000 0.7535618 0.4211488), wk = 0.0022422 k( 94) = ( 0.0000000 0.7535618 0.4379947), wk = 0.0022422 k( 95) = ( 0.0000000 0.7535618 0.4548407), wk = 0.0022422 k( 96) = ( 0.0000000 0.7535618 0.4716866), wk = 0.0022422 k( 97) = ( 0.0000000 0.7535618 0.4885326), wk = 0.0022422 k( 98) = ( 0.0000000 0.7535618 0.5053786), wk = 0.0022422 k( 99) = ( 0.0000000 0.7535618 0.5222245), wk = 0.0022422 k( 100) = ( 0.0000000 0.7535618 0.5390704), wk = 0.0022422 k( 101) = ( 0.0000000 0.7535618 0.5559164), wk = 0.0022422 k( 102) = ( 0.0000000 0.7535618 0.5727623), wk = 0.0022422 k( 103) = ( 0.0000000 0.7535618 0.5896083), wk = 0.0022422 k( 104) = ( 0.0000000 0.7535618 0.6064543), wk = 0.0022422 k( 105) = ( 0.0000000 0.7535618 0.6233002), wk = 0.0022422 k( 106) = ( 0.0000000 0.7535618 0.6401462), wk = 0.0022422 k( 107) = ( 0.0000000 0.7535618 0.6569921), wk = 0.0022422 k( 108) = ( 0.0000000 0.7535618 0.6738381), wk = 0.0022422 k( 109) = ( 0.0000000 0.7535618 0.6906840), wk = 0.0022422 k( 110) = ( 0.0000000 0.7535618 0.7075300), wk = 0.0022422 k( 111) = ( 0.0000000 0.7535618 0.7075300), wk = 0.0022422 k( 112) = ( 0.0168244 0.7535618 0.7075300), wk = 0.0022422 k( 113) = ( 0.0336488 0.7535619 0.7075300), wk = 0.0022422 k( 114) = ( 0.0504732 0.7535618 0.7075300), wk = 0.0022422 k( 115) = ( 0.0672975 0.7535618 0.7075300), wk = 0.0022422 k( 116) = ( 0.0841219 0.7535619 0.7075300), wk = 0.0022422 k( 117) = ( 0.1009463 0.7535618 0.7075300), wk = 0.0022422 k( 118) = ( 0.1177707 0.7535619 0.7075300), wk = 0.0022422 k( 119) = ( 0.1345951 0.7535619 0.7075300), wk = 0.0022422 k( 120) = ( 0.1514195 0.7535618 0.7075300), wk = 0.0022422 k( 121) = ( 0.1682439 0.7535619 0.7075300), wk = 0.0022422 k( 122) = ( 0.1850683 0.7535618 0.7075300), wk = 0.0022422 k( 123) = ( 0.2018927 0.7535618 0.7075300), wk = 0.0022422 k( 124) = ( 0.2187170 0.7535619 0.7075300), wk = 0.0022422 k( 125) = ( 0.2355414 0.7535619 0.7075300), wk = 0.0022422 k( 126) = ( 0.2523658 0.7535618 0.7075300), wk = 0.0022422 k( 127) = ( 0.2691902 0.7535618 0.7075300), wk = 0.0022422 k( 128) = ( 0.2860146 0.7535618 0.7075300), wk = 0.0022422 k( 129) = ( 0.2860146 0.7535618 0.7075300), wk = 0.0022422 k( 130) = ( 0.2800560 0.7378626 0.7075300), wk = 0.0022422 k( 131) = ( 0.2740973 0.7221634 0.7075300), wk = 0.0022422 k( 132) = ( 0.2681387 0.7064642 0.7075300), wk = 0.0022422 k( 133) = ( 0.2621800 0.6907650 0.7075300), wk = 0.0022422 k( 134) = ( 0.2562214 0.6750658 0.7075300), wk = 0.0022422 k( 135) = ( 0.2502628 0.6593666 0.7075300), wk = 0.0022422 k( 136) = ( 0.2443041 0.6436674 0.7075300), wk = 0.0022422 k( 137) = ( 0.2383455 0.6279682 0.7075300), wk = 0.0022422 k( 138) = ( 0.2323869 0.6122690 0.7075300), wk = 0.0022422 k( 139) = ( 0.2264282 0.5965698 0.7075300), wk = 0.0022422 k( 140) = ( 0.2204696 0.5808706 0.7075300), wk = 0.0022422 k( 141) = ( 0.2145110 0.5651714 0.7075300), wk = 0.0022422 k( 142) = ( 0.2085523 0.5494722 0.7075300), wk = 0.0022422 k( 143) = ( 0.2025937 0.5337730 0.7075300), wk = 0.0022422 k( 144) = ( 0.1966350 0.5180738 0.7075300), wk = 0.0022422 k( 145) = ( 0.1906764 0.5023746 0.7075300), wk = 0.0022422 k( 146) = ( 0.1847178 0.4866754 0.7075300), wk = 0.0022422 k( 147) = ( 0.1787591 0.4709762 0.7075300), wk = 0.0022422 k( 148) = ( 0.1728005 0.4552770 0.7075300), wk = 0.0022422 k( 149) = ( 0.1668419 0.4395777 0.7075300), wk = 0.0022422 k( 150) = ( 0.1608832 0.4238785 0.7075300), wk = 0.0022422 k( 151) = ( 0.1549246 0.4081793 0.7075300), wk = 0.0022422 k( 152) = ( 0.1489659 0.3924801 0.7075300), wk = 0.0022422 k( 153) = ( 0.1430073 0.3767809 0.7075300), wk = 0.0022422 k( 154) = ( 0.1370487 0.3610817 0.7075300), wk = 0.0022422 k( 155) = ( 0.1310900 0.3453825 0.7075300), wk = 0.0022422 k( 156) = ( 0.1251314 0.3296833 0.7075300), wk = 0.0022422 k( 157) = ( 0.1191727 0.3139841 0.7075300), wk = 0.0022422 k( 158) = ( 0.1132141 0.2982849 0.7075300), wk = 0.0022422 k( 159) = ( 0.1072555 0.2825857 0.7075300), wk = 0.0022422 k( 160) = ( 0.1012968 0.2668865 0.7075300), wk = 0.0022422 k( 161) = ( 0.0953382 0.2511873 0.7075300), wk = 0.0022422 k( 162) = ( 0.0893796 0.2354881 0.7075300), wk = 0.0022422 k( 163) = ( 0.0834209 0.2197889 0.7075300), wk = 0.0022422 k( 164) = ( 0.0774623 0.2040897 0.7075300), wk = 0.0022422 k( 165) = ( 0.0715037 0.1883905 0.7075300), wk = 0.0022422 k( 166) = ( 0.0655450 0.1726912 0.7075300), wk = 0.0022422 k( 167) = ( 0.0595864 0.1569921 0.7075300), wk = 0.0022422 k( 168) = ( 0.0536277 0.1412929 0.7075300), wk = 0.0022422 k( 169) = ( 0.0476691 0.1255936 0.7075300), wk = 0.0022422 k( 170) = ( 0.0417105 0.1098944 0.7075300), wk = 0.0022422 k( 171) = ( 0.0357518 0.0941952 0.7075300), wk = 0.0022422 k( 172) = ( 0.0297932 0.0784960 0.7075300), wk = 0.0022422 k( 173) = ( 0.0238345 0.0627968 0.7075300), wk = 0.0022422 k( 174) = ( 0.0178759 0.0470976 0.7075300), wk = 0.0022422 k( 175) = ( 0.0119173 0.0313984 0.7075300), wk = 0.0022422 k( 176) = ( 0.0059586 0.0156992 0.7075300), wk = 0.0022422 k( 177) = ( 0.0000000 0.0000000 0.7075300), wk = 0.0022422 k( 178) = ( 0.0000000 0.0000000 0.7075300), wk = 0.0022422 k( 179) = ( 0.0000000 0.0000000 0.6906840), wk = 0.0022422 k( 180) = ( 0.0000000 0.0000000 0.6738381), wk = 0.0022422 k( 181) = ( 0.0000000 0.0000000 0.6569921), wk = 0.0022422 k( 182) = ( 0.0000000 0.0000000 0.6401462), wk = 0.0022422 k( 183) = ( 0.0000000 0.0000000 0.6233002), wk = 0.0022422 k( 184) = ( 0.0000000 0.0000000 0.6064543), wk = 0.0022422 k( 185) = ( 0.0000000 0.0000000 0.5896083), wk = 0.0022422 k( 186) = ( 0.0000000 0.0000000 0.5727623), wk = 0.0022422 k( 187) = ( 0.0000000 0.0000000 0.5559164), wk = 0.0022422 k( 188) = ( 0.0000000 0.0000000 0.5390704), wk = 0.0022422 k( 189) = ( 0.0000000 0.0000000 0.5222245), wk = 0.0022422 k( 190) = ( 0.0000000 0.0000000 0.5053786), wk = 0.0022422 k( 191) = ( 0.0000000 0.0000000 0.4885326), wk = 0.0022422 k( 192) = ( 0.0000000 0.0000000 0.4716866), wk = 0.0022422 k( 193) = ( 0.0000000 0.0000000 0.4548407), wk = 0.0022422 k( 194) = ( 0.0000000 0.0000000 0.4379947), wk = 0.0022422 k( 195) = ( 0.0000000 0.0000000 0.4211488), wk = 0.0022422 k( 196) = ( 0.0000000 0.0000000 0.4043028), wk = 0.0022422 k( 197) = ( 0.0000000 0.0000000 0.3874569), wk = 0.0022422 k( 198) = ( 0.0000000 0.0000000 0.3706109), wk = 0.0022422 k( 199) = ( 0.0000000 0.0000000 0.3537650), wk = 0.0022422 k( 200) = ( 0.0000000 0.0000000 0.3369190), wk = 0.0022422 k( 201) = ( 0.0000000 0.0000000 0.3200731), wk = 0.0022422 k( 202) = ( 0.0000000 0.0000000 0.3032271), wk = 0.0022422 k( 203) = ( 0.0000000 0.0000000 0.2863812), wk = 0.0022422 k( 204) = ( 0.0000000 0.0000000 0.2695352), wk = 0.0022422 k( 205) = ( 0.0000000 0.0000000 0.2526893), wk = 0.0022422 k( 206) = ( 0.0000000 0.0000000 0.2358433), wk = 0.0022422 k( 207) = ( 0.0000000 0.0000000 0.2189974), wk = 0.0022422 k( 208) = ( 0.0000000 0.0000000 0.2021514), wk = 0.0022422 k( 209) = ( 0.0000000 0.0000000 0.1853055), wk = 0.0022422 k( 210) = ( 0.0000000 0.0000000 0.1684595), wk = 0.0022422 k( 211) = ( 0.0000000 0.0000000 0.1516136), wk = 0.0022422 k( 212) = ( 0.0000000 0.0000000 0.1347676), wk = 0.0022422 k( 213) = ( 0.0000000 0.0000000 0.1179217), wk = 0.0022422 k( 214) = ( 0.0000000 0.0000000 0.1010757), wk = 0.0022422 k( 215) = ( 0.0000000 0.0000000 0.0842298), wk = 0.0022422 k( 216) = ( 0.0000000 0.0000000 0.0673838), wk = 0.0022422 k( 217) = ( 0.0000000 0.0000000 0.0505379), wk = 0.0022422 k( 218) = ( 0.0000000 0.0000000 0.0336919), wk = 0.0022422 k( 219) = ( 0.0000000 0.0000000 0.0168459), wk = 0.0022422 k( 220) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 221) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 222) = ( -0.0156250 0.0059305 0.0000000), wk = 0.0022422 k( 223) = ( -0.0312500 0.0118609 0.0000000), wk = 0.0022422 k( 224) = ( -0.0468750 0.0177914 0.0000000), wk = 0.0022422 k( 225) = ( -0.0625000 0.0237219 0.0000000), wk = 0.0022422 k( 226) = ( -0.0781250 0.0296524 0.0000000), wk = 0.0022422 k( 227) = ( -0.0937500 0.0355828 0.0000000), wk = 0.0022422 k( 228) = ( -0.1093750 0.0415133 0.0000000), wk = 0.0022422 k( 229) = ( -0.1250000 0.0474438 0.0000000), wk = 0.0022422 k( 230) = ( -0.1406250 0.0533743 0.0000000), wk = 0.0022422 k( 231) = ( -0.1562500 0.0593047 0.0000000), wk = 0.0022422 k( 232) = ( -0.1718750 0.0652352 0.0000000), wk = 0.0022422 k( 233) = ( -0.1875000 0.0711657 0.0000000), wk = 0.0022422 k( 234) = ( -0.2031250 0.0770961 0.0000000), wk = 0.0022422 k( 235) = ( -0.2187500 0.0830266 0.0000000), wk = 0.0022422 k( 236) = ( -0.2343750 0.0889571 0.0000000), wk = 0.0022422 k( 237) = ( -0.2500000 0.0948876 0.0000000), wk = 0.0022422 k( 238) = ( -0.2656250 0.1008180 0.0000000), wk = 0.0022422 k( 239) = ( -0.2812500 0.1067485 0.0000000), wk = 0.0022422 k( 240) = ( -0.2968750 0.1126790 0.0000000), wk = 0.0022422 k( 241) = ( -0.3125000 0.1186095 0.0000000), wk = 0.0022422 k( 242) = ( -0.3281250 0.1245399 0.0000000), wk = 0.0022422 k( 243) = ( -0.3437500 0.1304704 0.0000000), wk = 0.0022422 k( 244) = ( -0.3593750 0.1364009 0.0000000), wk = 0.0022422 k( 245) = ( -0.3750000 0.1423314 0.0000000), wk = 0.0022422 k( 246) = ( -0.3906250 0.1482618 0.0000000), wk = 0.0022422 k( 247) = ( -0.4062500 0.1541923 0.0000000), wk = 0.0022422 k( 248) = ( -0.4218750 0.1601228 0.0000000), wk = 0.0022422 k( 249) = ( -0.4375000 0.1660532 0.0000000), wk = 0.0022422 k( 250) = ( -0.4531250 0.1719837 0.0000000), wk = 0.0022422 k( 251) = ( -0.4687500 0.1779142 0.0000000), wk = 0.0022422 k( 252) = ( -0.4843750 0.1838447 0.0000000), wk = 0.0022422 k( 253) = ( -0.5000000 0.1897751 0.0000000), wk = 0.0022422 k( 254) = ( -0.5000000 0.1897751 0.0000000), wk = 0.0022422 k( 255) = ( -0.4940560 0.2054359 -0.0000000), wk = 0.0022422 k( 256) = ( -0.4881119 0.2210966 -0.0000000), wk = 0.0022422 k( 257) = ( -0.4821679 0.2367574 -0.0000000), wk = 0.0022422 k( 258) = ( -0.4762238 0.2524181 -0.0000000), wk = 0.0022422 k( 259) = ( -0.4702798 0.2680788 -0.0000000), wk = 0.0022422 k( 260) = ( -0.4643358 0.2837396 -0.0000000), wk = 0.0022422 k( 261) = ( -0.4583917 0.2994003 -0.0000000), wk = 0.0022422 k( 262) = ( -0.4524477 0.3150611 -0.0000000), wk = 0.0022422 k( 263) = ( -0.4465036 0.3307218 -0.0000000), wk = 0.0022422 k( 264) = ( -0.4405596 0.3463826 -0.0000000), wk = 0.0022422 k( 265) = ( -0.4346156 0.3620433 -0.0000000), wk = 0.0022422 k( 266) = ( -0.4286715 0.3777040 -0.0000000), wk = 0.0022422 k( 267) = ( -0.4227275 0.3933648 -0.0000000), wk = 0.0022422 k( 268) = ( -0.4167835 0.4090255 -0.0000000), wk = 0.0022422 k( 269) = ( -0.4108394 0.4246863 -0.0000000), wk = 0.0022422 k( 270) = ( -0.4048954 0.4403470 -0.0000000), wk = 0.0022422 k( 271) = ( -0.3989513 0.4560077 -0.0000000), wk = 0.0022422 k( 272) = ( -0.3930073 0.4716685 -0.0000000), wk = 0.0022422 k( 273) = ( -0.3870633 0.4873292 -0.0000000), wk = 0.0022422 k( 274) = ( -0.3811192 0.5029900 -0.0000000), wk = 0.0022422 k( 275) = ( -0.3751752 0.5186507 -0.0000000), wk = 0.0022422 k( 276) = ( -0.3692312 0.5343114 -0.0000000), wk = 0.0022422 k( 277) = ( -0.3632871 0.5499722 -0.0000000), wk = 0.0022422 k( 278) = ( -0.3573431 0.5656329 -0.0000000), wk = 0.0022422 k( 279) = ( -0.3513990 0.5812937 -0.0000000), wk = 0.0022422 k( 280) = ( -0.3454550 0.5969544 -0.0000000), wk = 0.0022422 k( 281) = ( -0.3395109 0.6126152 -0.0000000), wk = 0.0022422 k( 282) = ( -0.3335669 0.6282759 -0.0000000), wk = 0.0022422 k( 283) = ( -0.3276229 0.6439367 -0.0000000), wk = 0.0022422 k( 284) = ( -0.3216788 0.6595974 -0.0000000), wk = 0.0022422 k( 285) = ( -0.3157348 0.6752581 -0.0000000), wk = 0.0022422 k( 286) = ( -0.3097908 0.6909189 -0.0000000), wk = 0.0022422 k( 287) = ( -0.3038467 0.7065796 -0.0000000), wk = 0.0022422 k( 288) = ( -0.2979027 0.7222404 -0.0000000), wk = 0.0022422 k( 289) = ( -0.2919586 0.7379011 -0.0000000), wk = 0.0022422 k( 290) = ( -0.2860146 0.7535619 -0.0000000), wk = 0.0022422 k( 291) = ( -0.2860146 0.7535619 -0.0000000), wk = 0.0022422 k( 292) = ( -0.2860146 0.7535619 0.0168459), wk = 0.0022422 k( 293) = ( -0.2860146 0.7535619 0.0336919), wk = 0.0022422 k( 294) = ( -0.2860146 0.7535619 0.0505379), wk = 0.0022422 k( 295) = ( -0.2860146 0.7535619 0.0673838), wk = 0.0022422 k( 296) = ( -0.2860146 0.7535619 0.0842298), wk = 0.0022422 k( 297) = ( -0.2860146 0.7535619 0.1010757), wk = 0.0022422 k( 298) = ( -0.2860146 0.7535619 0.1179217), wk = 0.0022422 k( 299) = ( -0.2860146 0.7535619 0.1347676), wk = 0.0022422 k( 300) = ( -0.2860146 0.7535619 0.1516136), wk = 0.0022422 k( 301) = ( -0.2860146 0.7535619 0.1684595), wk = 0.0022422 k( 302) = ( -0.2860146 0.7535619 0.1853055), wk = 0.0022422 k( 303) = ( -0.2860146 0.7535619 0.2021514), wk = 0.0022422 k( 304) = ( -0.2860146 0.7535619 0.2189974), wk = 0.0022422 k( 305) = ( -0.2860146 0.7535619 0.2358433), wk = 0.0022422 k( 306) = ( -0.2860146 0.7535619 0.2526893), wk = 0.0022422 k( 307) = ( -0.2860146 0.7535619 0.2695352), wk = 0.0022422 k( 308) = ( -0.2860146 0.7535619 0.2863812), wk = 0.0022422 k( 309) = ( -0.2860146 0.7535619 0.3032271), wk = 0.0022422 k( 310) = ( -0.2860146 0.7535619 0.3200731), wk = 0.0022422 k( 311) = ( -0.2860146 0.7535619 0.3369190), wk = 0.0022422 k( 312) = ( -0.2860146 0.7535619 0.3537650), wk = 0.0022422 k( 313) = ( -0.2860146 0.7535619 0.3706109), wk = 0.0022422 k( 314) = ( -0.2860146 0.7535619 0.3874569), wk = 0.0022422 k( 315) = ( -0.2860146 0.7535619 0.4043028), wk = 0.0022422 k( 316) = ( -0.2860146 0.7535619 0.4211488), wk = 0.0022422 k( 317) = ( -0.2860146 0.7535619 0.4379947), wk = 0.0022422 k( 318) = ( -0.2860146 0.7535619 0.4548407), wk = 0.0022422 k( 319) = ( -0.2860146 0.7535619 0.4716866), wk = 0.0022422 k( 320) = ( -0.2860146 0.7535619 0.4885326), wk = 0.0022422 k( 321) = ( -0.2860146 0.7535619 0.5053786), wk = 0.0022422 k( 322) = ( -0.2860146 0.7535619 0.5222245), wk = 0.0022422 k( 323) = ( -0.2860146 0.7535619 0.5390704), wk = 0.0022422 k( 324) = ( -0.2860146 0.7535619 0.5559164), wk = 0.0022422 k( 325) = ( -0.2860146 0.7535619 0.5727623), wk = 0.0022422 k( 326) = ( -0.2860146 0.7535619 0.5896083), wk = 0.0022422 k( 327) = ( -0.2860146 0.7535619 0.6064543), wk = 0.0022422 k( 328) = ( -0.2860146 0.7535619 0.6233002), wk = 0.0022422 k( 329) = ( -0.2860146 0.7535619 0.6401462), wk = 0.0022422 k( 330) = ( -0.2860146 0.7535619 0.6569921), wk = 0.0022422 k( 331) = ( -0.2860146 0.7535619 0.6738381), wk = 0.0022422 k( 332) = ( -0.2860146 0.7535619 0.6906840), wk = 0.0022422 k( 333) = ( -0.2860146 0.7535619 0.7075300), wk = 0.0022422 k( 334) = ( -0.2860146 0.7535619 0.7075300), wk = 0.0022422 k( 335) = ( -0.2919586 0.7379011 0.7075300), wk = 0.0022422 k( 336) = ( -0.2979027 0.7222404 0.7075300), wk = 0.0022422 k( 337) = ( -0.3038467 0.7065796 0.7075300), wk = 0.0022422 k( 338) = ( -0.3097908 0.6909189 0.7075300), wk = 0.0022422 k( 339) = ( -0.3157348 0.6752581 0.7075300), wk = 0.0022422 k( 340) = ( -0.3216788 0.6595974 0.7075300), wk = 0.0022422 k( 341) = ( -0.3276229 0.6439367 0.7075300), wk = 0.0022422 k( 342) = ( -0.3335669 0.6282759 0.7075300), wk = 0.0022422 k( 343) = ( -0.3395109 0.6126152 0.7075300), wk = 0.0022422 k( 344) = ( -0.3454550 0.5969544 0.7075300), wk = 0.0022422 k( 345) = ( -0.3513990 0.5812937 0.7075300), wk = 0.0022422 k( 346) = ( -0.3573431 0.5656329 0.7075300), wk = 0.0022422 k( 347) = ( -0.3632871 0.5499722 0.7075300), wk = 0.0022422 k( 348) = ( -0.3692312 0.5343114 0.7075300), wk = 0.0022422 k( 349) = ( -0.3751752 0.5186507 0.7075300), wk = 0.0022422 k( 350) = ( -0.3811192 0.5029900 0.7075300), wk = 0.0022422 k( 351) = ( -0.3870633 0.4873292 0.7075300), wk = 0.0022422 k( 352) = ( -0.3930073 0.4716685 0.7075300), wk = 0.0022422 k( 353) = ( -0.3989513 0.4560077 0.7075300), wk = 0.0022422 k( 354) = ( -0.4048954 0.4403470 0.7075300), wk = 0.0022422 k( 355) = ( -0.4108394 0.4246863 0.7075300), wk = 0.0022422 k( 356) = ( -0.4167835 0.4090255 0.7075300), wk = 0.0022422 k( 357) = ( -0.4227275 0.3933648 0.7075300), wk = 0.0022422 k( 358) = ( -0.4286715 0.3777040 0.7075300), wk = 0.0022422 k( 359) = ( -0.4346156 0.3620433 0.7075300), wk = 0.0022422 k( 360) = ( -0.4405596 0.3463826 0.7075300), wk = 0.0022422 k( 361) = ( -0.4465036 0.3307218 0.7075300), wk = 0.0022422 k( 362) = ( -0.4524477 0.3150611 0.7075300), wk = 0.0022422 k( 363) = ( -0.4583917 0.2994003 0.7075300), wk = 0.0022422 k( 364) = ( -0.4643358 0.2837396 0.7075300), wk = 0.0022422 k( 365) = ( -0.4702798 0.2680788 0.7075300), wk = 0.0022422 k( 366) = ( -0.4762238 0.2524181 0.7075300), wk = 0.0022422 k( 367) = ( -0.4821679 0.2367574 0.7075300), wk = 0.0022422 k( 368) = ( -0.4881119 0.2210966 0.7075300), wk = 0.0022422 k( 369) = ( -0.4940560 0.2054359 0.7075300), wk = 0.0022422 k( 370) = ( -0.5000000 0.1897751 0.7075300), wk = 0.0022422 k( 371) = ( -0.5000000 0.1897751 0.7075300), wk = 0.0022422 k( 372) = ( -0.5000000 0.1897751 0.6906840), wk = 0.0022422 k( 373) = ( -0.5000000 0.1897751 0.6738381), wk = 0.0022422 k( 374) = ( -0.5000000 0.1897751 0.6569921), wk = 0.0022422 k( 375) = ( -0.5000000 0.1897751 0.6401462), wk = 0.0022422 k( 376) = ( -0.5000000 0.1897751 0.6233002), wk = 0.0022422 k( 377) = ( -0.5000000 0.1897751 0.6064543), wk = 0.0022422 k( 378) = ( -0.5000000 0.1897751 0.5896083), wk = 0.0022422 k( 379) = ( -0.5000000 0.1897751 0.5727623), wk = 0.0022422 k( 380) = ( -0.5000000 0.1897751 0.5559164), wk = 0.0022422 k( 381) = ( -0.5000000 0.1897751 0.5390704), wk = 0.0022422 k( 382) = ( -0.5000000 0.1897751 0.5222245), wk = 0.0022422 k( 383) = ( -0.5000000 0.1897751 0.5053786), wk = 0.0022422 k( 384) = ( -0.5000000 0.1897751 0.4885326), wk = 0.0022422 k( 385) = ( -0.5000000 0.1897751 0.4716866), wk = 0.0022422 k( 386) = ( -0.5000000 0.1897751 0.4548407), wk = 0.0022422 k( 387) = ( -0.5000000 0.1897751 0.4379947), wk = 0.0022422 k( 388) = ( -0.5000000 0.1897751 0.4211488), wk = 0.0022422 k( 389) = ( -0.5000000 0.1897751 0.4043028), wk = 0.0022422 k( 390) = ( -0.5000000 0.1897751 0.3874569), wk = 0.0022422 k( 391) = ( -0.5000000 0.1897751 0.3706109), wk = 0.0022422 k( 392) = ( -0.5000000 0.1897751 0.3537650), wk = 0.0022422 k( 393) = ( -0.5000000 0.1897751 0.3369190), wk = 0.0022422 k( 394) = ( -0.5000000 0.1897751 0.3200731), wk = 0.0022422 k( 395) = ( -0.5000000 0.1897751 0.3032271), wk = 0.0022422 k( 396) = ( -0.5000000 0.1897751 0.2863812), wk = 0.0022422 k( 397) = ( -0.5000000 0.1897751 0.2695352), wk = 0.0022422 k( 398) = ( -0.5000000 0.1897751 0.2526893), wk = 0.0022422 k( 399) = ( -0.5000000 0.1897751 0.2358433), wk = 0.0022422 k( 400) = ( -0.5000000 0.1897751 0.2189974), wk = 0.0022422 k( 401) = ( -0.5000000 0.1897751 0.2021514), wk = 0.0022422 k( 402) = ( -0.5000000 0.1897751 0.1853055), wk = 0.0022422 k( 403) = ( -0.5000000 0.1897751 0.1684595), wk = 0.0022422 k( 404) = ( -0.5000000 0.1897751 0.1516136), wk = 0.0022422 k( 405) = ( -0.5000000 0.1897751 0.1347676), wk = 0.0022422 k( 406) = ( -0.5000000 0.1897751 0.1179217), wk = 0.0022422 k( 407) = ( -0.5000000 0.1897751 0.1010757), wk = 0.0022422 k( 408) = ( -0.5000000 0.1897751 0.0842298), wk = 0.0022422 k( 409) = ( -0.5000000 0.1897751 0.0673838), wk = 0.0022422 k( 410) = ( -0.5000000 0.1897751 0.0505379), wk = 0.0022422 k( 411) = ( -0.5000000 0.1897751 0.0336919), wk = 0.0022422 k( 412) = ( -0.5000000 0.1897751 0.0168459), wk = 0.0022422 k( 413) = ( -0.5000000 0.1897751 0.0000000), wk = 0.0022422 k( 414) = ( 0.0000000 0.0000000 0.7075300), wk = 0.0022422 k( 415) = ( -0.0156250 0.0059305 0.7075300), wk = 0.0022422 k( 416) = ( -0.0312500 0.0118609 0.7075300), wk = 0.0022422 k( 417) = ( -0.0468750 0.0177914 0.7075300), wk = 0.0022422 k( 418) = ( -0.0625000 0.0237219 0.7075300), wk = 0.0022422 k( 419) = ( -0.0781250 0.0296524 0.7075300), wk = 0.0022422 k( 420) = ( -0.0937500 0.0355828 0.7075300), wk = 0.0022422 k( 421) = ( -0.1093750 0.0415133 0.7075300), wk = 0.0022422 k( 422) = ( -0.1250000 0.0474438 0.7075300), wk = 0.0022422 k( 423) = ( -0.1406250 0.0533743 0.7075300), wk = 0.0022422 k( 424) = ( -0.1562500 0.0593047 0.7075300), wk = 0.0022422 k( 425) = ( -0.1718750 0.0652352 0.7075300), wk = 0.0022422 k( 426) = ( -0.1875000 0.0711657 0.7075300), wk = 0.0022422 k( 427) = ( -0.2031250 0.0770961 0.7075300), wk = 0.0022422 k( 428) = ( -0.2187500 0.0830266 0.7075300), wk = 0.0022422 k( 429) = ( -0.2343750 0.0889571 0.7075300), wk = 0.0022422 k( 430) = ( -0.2500000 0.0948876 0.7075300), wk = 0.0022422 k( 431) = ( -0.2656250 0.1008180 0.7075300), wk = 0.0022422 k( 432) = ( -0.2812500 0.1067485 0.7075300), wk = 0.0022422 k( 433) = ( -0.2968750 0.1126790 0.7075300), wk = 0.0022422 k( 434) = ( -0.3125000 0.1186095 0.7075300), wk = 0.0022422 k( 435) = ( -0.3281250 0.1245399 0.7075300), wk = 0.0022422 k( 436) = ( -0.3437500 0.1304704 0.7075300), wk = 0.0022422 k( 437) = ( -0.3593750 0.1364009 0.7075300), wk = 0.0022422 k( 438) = ( -0.3750000 0.1423314 0.7075300), wk = 0.0022422 k( 439) = ( -0.3906250 0.1482618 0.7075300), wk = 0.0022422 k( 440) = ( -0.4062500 0.1541923 0.7075300), wk = 0.0022422 k( 441) = ( -0.4218750 0.1601228 0.7075300), wk = 0.0022422 k( 442) = ( -0.4375000 0.1660532 0.7075300), wk = 0.0022422 k( 443) = ( -0.4531250 0.1719837 0.7075300), wk = 0.0022422 k( 444) = ( -0.4687500 0.1779142 0.7075300), wk = 0.0022422 k( 445) = ( -0.4843750 0.1838447 0.7075300), wk = 0.0022422 k( 446) = ( -0.5000000 0.1897751 0.7075300), wk = 0.0022422 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 2) = ( 0.0059586 0.0059586 0.0000000), wk = 0.0022422 k( 3) = ( 0.0119173 0.0119173 0.0000000), wk = 0.0022422 k( 4) = ( 0.0178759 0.0178759 0.0000000), wk = 0.0022422 k( 5) = ( 0.0238345 0.0238346 -0.0000000), wk = 0.0022422 k( 6) = ( 0.0297932 0.0297932 0.0000000), wk = 0.0022422 k( 7) = ( 0.0357518 0.0357518 0.0000000), wk = 0.0022422 k( 8) = ( 0.0417105 0.0417105 -0.0000000), wk = 0.0022422 k( 9) = ( 0.0476691 0.0476691 -0.0000000), wk = 0.0022422 k( 10) = ( 0.0536277 0.0536277 -0.0000000), wk = 0.0022422 k( 11) = ( 0.0595864 0.0595864 0.0000000), wk = 0.0022422 k( 12) = ( 0.0655450 0.0655450 -0.0000000), wk = 0.0022422 k( 13) = ( 0.0715037 0.0715037 -0.0000000), wk = 0.0022422 k( 14) = ( 0.0774623 0.0774623 -0.0000000), wk = 0.0022422 k( 15) = ( 0.0834209 0.0834209 0.0000000), wk = 0.0022422 k( 16) = ( 0.0893796 0.0893796 -0.0000000), wk = 0.0022422 k( 17) = ( 0.0953382 0.0953382 -0.0000000), wk = 0.0022422 k( 18) = ( 0.1012968 0.1012968 -0.0000000), wk = 0.0022422 k( 19) = ( 0.1072555 0.1072555 -0.0000000), wk = 0.0022422 k( 20) = ( 0.1132141 0.1132141 -0.0000000), wk = 0.0022422 k( 21) = ( 0.1191727 0.1191728 -0.0000000), wk = 0.0022422 k( 22) = ( 0.1251314 0.1251314 0.0000000), wk = 0.0022422 k( 23) = ( 0.1310900 0.1310900 0.0000000), wk = 0.0022422 k( 24) = ( 0.1370487 0.1370487 0.0000000), wk = 0.0022422 k( 25) = ( 0.1430073 0.1430073 -0.0000000), wk = 0.0022422 k( 26) = ( 0.1489659 0.1489659 0.0000000), wk = 0.0022422 k( 27) = ( 0.1549246 0.1549246 -0.0000000), wk = 0.0022422 k( 28) = ( 0.1608832 0.1608832 0.0000000), wk = 0.0022422 k( 29) = ( 0.1668419 0.1668419 -0.0000000), wk = 0.0022422 k( 30) = ( 0.1728005 0.1728005 0.0000000), wk = 0.0022422 k( 31) = ( 0.1787591 0.1787591 -0.0000000), wk = 0.0022422 k( 32) = ( 0.1847178 0.1847178 0.0000000), wk = 0.0022422 k( 33) = ( 0.1906764 0.1906764 -0.0000000), wk = 0.0022422 k( 34) = ( 0.1966350 0.1966350 -0.0000000), wk = 0.0022422 k( 35) = ( 0.2025937 0.2025937 -0.0000000), wk = 0.0022422 k( 36) = ( 0.2085523 0.2085523 0.0000000), wk = 0.0022422 k( 37) = ( 0.2145110 0.2145110 0.0000000), wk = 0.0022422 k( 38) = ( 0.2204696 0.2204696 -0.0000000), wk = 0.0022422 k( 39) = ( 0.2264282 0.2264282 0.0000000), wk = 0.0022422 k( 40) = ( 0.2323869 0.2323869 -0.0000000), wk = 0.0022422 k( 41) = ( 0.2383455 0.2383455 -0.0000000), wk = 0.0022422 k( 42) = ( 0.2443041 0.2443041 -0.0000000), wk = 0.0022422 k( 43) = ( 0.2502628 0.2502628 0.0000000), wk = 0.0022422 k( 44) = ( 0.2562214 0.2562214 -0.0000000), wk = 0.0022422 k( 45) = ( 0.2621800 0.2621801 -0.0000000), wk = 0.0022422 k( 46) = ( 0.2681387 0.2681387 0.0000000), wk = 0.0022422 k( 47) = ( 0.2740973 0.2740973 -0.0000000), wk = 0.0022422 k( 48) = ( 0.2800560 0.2800560 -0.0000000), wk = 0.0022422 k( 49) = ( 0.2860146 0.2860146 -0.0000000), wk = 0.0022422 k( 50) = ( 0.2860146 0.2860146 -0.0000000), wk = 0.0022422 k( 51) = ( 0.2691902 0.2986020 0.0000000), wk = 0.0022422 k( 52) = ( 0.2523658 0.3111893 -0.0000000), wk = 0.0022422 k( 53) = ( 0.2355414 0.3237767 0.0000000), wk = 0.0022422 k( 54) = ( 0.2187170 0.3363641 -0.0000000), wk = 0.0022422 k( 55) = ( 0.2018927 0.3489515 0.0000000), wk = 0.0022422 k( 56) = ( 0.1850683 0.3615389 -0.0000000), wk = 0.0022422 k( 57) = ( 0.1682439 0.3741262 0.0000000), wk = 0.0022422 k( 58) = ( 0.1514195 0.3867136 0.0000000), wk = 0.0022422 k( 59) = ( 0.1345951 0.3993010 -0.0000000), wk = 0.0022422 k( 60) = ( 0.1177707 0.4118884 0.0000000), wk = 0.0022422 k( 61) = ( 0.1009463 0.4244757 -0.0000000), wk = 0.0022422 k( 62) = ( 0.0841219 0.4370631 0.0000000), wk = 0.0022422 k( 63) = ( 0.0672975 0.4496505 -0.0000000), wk = 0.0022422 k( 64) = ( 0.0504732 0.4622379 0.0000000), wk = 0.0022422 k( 65) = ( 0.0336488 0.4748252 0.0000000), wk = 0.0022422 k( 66) = ( 0.0168244 0.4874126 -0.0000000), wk = 0.0022422 k( 67) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022422 k( 68) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0022422 k( 69) = ( 0.0000000 0.5000000 0.0119048), wk = 0.0022422 k( 70) = ( 0.0000000 0.5000000 0.0238095), wk = 0.0022422 k( 71) = ( 0.0000000 0.5000000 0.0357143), wk = 0.0022422 k( 72) = ( 0.0000000 0.5000000 0.0476191), wk = 0.0022422 k( 73) = ( 0.0000000 0.5000000 0.0595238), wk = 0.0022422 k( 74) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0022422 k( 75) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0022422 k( 76) = ( 0.0000000 0.5000000 0.0952381), wk = 0.0022422 k( 77) = ( 0.0000000 0.5000000 0.1071429), wk = 0.0022422 k( 78) = ( 0.0000000 0.5000000 0.1190476), wk = 0.0022422 k( 79) = ( 0.0000000 0.5000000 0.1309524), wk = 0.0022422 k( 80) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0022422 k( 81) = ( 0.0000000 0.5000000 0.1547619), wk = 0.0022422 k( 82) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0022422 k( 83) = ( 0.0000000 0.5000000 0.1785714), wk = 0.0022422 k( 84) = ( 0.0000000 0.5000000 0.1904762), wk = 0.0022422 k( 85) = ( 0.0000000 0.5000000 0.2023810), wk = 0.0022422 k( 86) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0022422 k( 87) = ( 0.0000000 0.5000000 0.2261905), wk = 0.0022422 k( 88) = ( 0.0000000 0.5000000 0.2380952), wk = 0.0022422 k( 89) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0022422 k( 90) = ( 0.0000000 0.5000000 0.2619048), wk = 0.0022422 k( 91) = ( 0.0000000 0.5000000 0.2738095), wk = 0.0022422 k( 92) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0022422 k( 93) = ( 0.0000000 0.5000000 0.2976190), wk = 0.0022422 k( 94) = ( 0.0000000 0.5000000 0.3095238), wk = 0.0022422 k( 95) = ( 0.0000000 0.5000000 0.3214286), wk = 0.0022422 k( 96) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0022422 k( 97) = ( 0.0000000 0.5000000 0.3452381), wk = 0.0022422 k( 98) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0022422 k( 99) = ( 0.0000000 0.5000000 0.3690476), wk = 0.0022422 k( 100) = ( 0.0000000 0.5000000 0.3809524), wk = 0.0022422 k( 101) = ( 0.0000000 0.5000000 0.3928571), wk = 0.0022422 k( 102) = ( 0.0000000 0.5000000 0.4047619), wk = 0.0022422 k( 103) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0022422 k( 104) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0022422 k( 105) = ( 0.0000000 0.5000000 0.4404762), wk = 0.0022422 k( 106) = ( 0.0000000 0.5000000 0.4523810), wk = 0.0022422 k( 107) = ( 0.0000000 0.5000000 0.4642857), wk = 0.0022422 k( 108) = ( 0.0000000 0.5000000 0.4761905), wk = 0.0022422 k( 109) = ( 0.0000000 0.5000000 0.4880952), wk = 0.0022422 k( 110) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022422 k( 111) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0022422 k( 112) = ( 0.0168244 0.4874126 0.5000000), wk = 0.0022422 k( 113) = ( 0.0336488 0.4748252 0.5000000), wk = 0.0022422 k( 114) = ( 0.0504732 0.4622379 0.5000000), wk = 0.0022422 k( 115) = ( 0.0672975 0.4496505 0.5000000), wk = 0.0022422 k( 116) = ( 0.0841219 0.4370631 0.5000000), wk = 0.0022422 k( 117) = ( 0.1009463 0.4244757 0.5000000), wk = 0.0022422 k( 118) = ( 0.1177707 0.4118884 0.5000000), wk = 0.0022422 k( 119) = ( 0.1345951 0.3993010 0.5000000), wk = 0.0022422 k( 120) = ( 0.1514195 0.3867136 0.5000000), wk = 0.0022422 k( 121) = ( 0.1682439 0.3741262 0.5000000), wk = 0.0022422 k( 122) = ( 0.1850683 0.3615389 0.5000000), wk = 0.0022422 k( 123) = ( 0.2018927 0.3489515 0.5000000), wk = 0.0022422 k( 124) = ( 0.2187170 0.3363641 0.5000000), wk = 0.0022422 k( 125) = ( 0.2355414 0.3237767 0.5000000), wk = 0.0022422 k( 126) = ( 0.2523658 0.3111893 0.5000000), wk = 0.0022422 k( 127) = ( 0.2691902 0.2986020 0.5000000), wk = 0.0022422 k( 128) = ( 0.2860146 0.2860146 0.5000000), wk = 0.0022422 k( 129) = ( 0.2860146 0.2860146 0.5000000), wk = 0.0022422 k( 130) = ( 0.2800560 0.2800560 0.5000000), wk = 0.0022422 k( 131) = ( 0.2740973 0.2740973 0.5000000), wk = 0.0022422 k( 132) = ( 0.2681387 0.2681387 0.5000000), wk = 0.0022422 k( 133) = ( 0.2621800 0.2621801 0.5000000), wk = 0.0022422 k( 134) = ( 0.2562214 0.2562214 0.5000000), wk = 0.0022422 k( 135) = ( 0.2502628 0.2502628 0.5000000), wk = 0.0022422 k( 136) = ( 0.2443041 0.2443041 0.5000000), wk = 0.0022422 k( 137) = ( 0.2383455 0.2383455 0.5000000), wk = 0.0022422 k( 138) = ( 0.2323869 0.2323869 0.5000000), wk = 0.0022422 k( 139) = ( 0.2264282 0.2264282 0.5000000), wk = 0.0022422 k( 140) = ( 0.2204696 0.2204696 0.5000000), wk = 0.0022422 k( 141) = ( 0.2145110 0.2145110 0.5000000), wk = 0.0022422 k( 142) = ( 0.2085523 0.2085523 0.5000000), wk = 0.0022422 k( 143) = ( 0.2025937 0.2025937 0.5000000), wk = 0.0022422 k( 144) = ( 0.1966350 0.1966350 0.5000000), wk = 0.0022422 k( 145) = ( 0.1906764 0.1906764 0.5000000), wk = 0.0022422 k( 146) = ( 0.1847178 0.1847178 0.5000000), wk = 0.0022422 k( 147) = ( 0.1787591 0.1787591 0.5000000), wk = 0.0022422 k( 148) = ( 0.1728005 0.1728005 0.5000000), wk = 0.0022422 k( 149) = ( 0.1668419 0.1668419 0.5000000), wk = 0.0022422 k( 150) = ( 0.1608832 0.1608832 0.5000000), wk = 0.0022422 k( 151) = ( 0.1549246 0.1549246 0.5000000), wk = 0.0022422 k( 152) = ( 0.1489659 0.1489659 0.5000000), wk = 0.0022422 k( 153) = ( 0.1430073 0.1430073 0.5000000), wk = 0.0022422 k( 154) = ( 0.1370487 0.1370487 0.5000000), wk = 0.0022422 k( 155) = ( 0.1310900 0.1310900 0.5000000), wk = 0.0022422 k( 156) = ( 0.1251314 0.1251314 0.5000000), wk = 0.0022422 k( 157) = ( 0.1191727 0.1191728 0.5000000), wk = 0.0022422 k( 158) = ( 0.1132141 0.1132141 0.5000000), wk = 0.0022422 k( 159) = ( 0.1072555 0.1072555 0.5000000), wk = 0.0022422 k( 160) = ( 0.1012968 0.1012968 0.5000000), wk = 0.0022422 k( 161) = ( 0.0953382 0.0953382 0.5000000), wk = 0.0022422 k( 162) = ( 0.0893796 0.0893796 0.5000000), wk = 0.0022422 k( 163) = ( 0.0834209 0.0834209 0.5000000), wk = 0.0022422 k( 164) = ( 0.0774623 0.0774623 0.5000000), wk = 0.0022422 k( 165) = ( 0.0715037 0.0715037 0.5000000), wk = 0.0022422 k( 166) = ( 0.0655450 0.0655450 0.5000000), wk = 0.0022422 k( 167) = ( 0.0595864 0.0595864 0.5000000), wk = 0.0022422 k( 168) = ( 0.0536277 0.0536277 0.5000000), wk = 0.0022422 k( 169) = ( 0.0476691 0.0476691 0.5000000), wk = 0.0022422 k( 170) = ( 0.0417105 0.0417105 0.5000000), wk = 0.0022422 k( 171) = ( 0.0357518 0.0357518 0.5000000), wk = 0.0022422 k( 172) = ( 0.0297932 0.0297932 0.5000000), wk = 0.0022422 k( 173) = ( 0.0238345 0.0238346 0.5000000), wk = 0.0022422 k( 174) = ( 0.0178759 0.0178759 0.5000000), wk = 0.0022422 k( 175) = ( 0.0119173 0.0119173 0.5000000), wk = 0.0022422 k( 176) = ( 0.0059586 0.0059586 0.5000000), wk = 0.0022422 k( 177) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022422 k( 178) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022422 k( 179) = ( 0.0000000 0.0000000 0.4880952), wk = 0.0022422 k( 180) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0022422 k( 181) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0022422 k( 182) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0022422 k( 183) = ( 0.0000000 0.0000000 0.4404762), wk = 0.0022422 k( 184) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0022422 k( 185) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0022422 k( 186) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0022422 k( 187) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0022422 k( 188) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0022422 k( 189) = ( 0.0000000 0.0000000 0.3690476), wk = 0.0022422 k( 190) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0022422 k( 191) = ( 0.0000000 0.0000000 0.3452381), wk = 0.0022422 k( 192) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022422 k( 193) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0022422 k( 194) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0022422 k( 195) = ( 0.0000000 0.0000000 0.2976190), wk = 0.0022422 k( 196) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0022422 k( 197) = ( 0.0000000 0.0000000 0.2738095), wk = 0.0022422 k( 198) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0022422 k( 199) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0022422 k( 200) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0022422 k( 201) = ( 0.0000000 0.0000000 0.2261905), wk = 0.0022422 k( 202) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0022422 k( 203) = ( 0.0000000 0.0000000 0.2023809), wk = 0.0022422 k( 204) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0022422 k( 205) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0022422 k( 206) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0022422 k( 207) = ( 0.0000000 0.0000000 0.1547619), wk = 0.0022422 k( 208) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0022422 k( 209) = ( 0.0000000 0.0000000 0.1309524), wk = 0.0022422 k( 210) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0022422 k( 211) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0022422 k( 212) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0022422 k( 213) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0022422 k( 214) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0022422 k( 215) = ( 0.0000000 0.0000000 0.0595238), wk = 0.0022422 k( 216) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0022422 k( 217) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0022422 k( 218) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0022422 k( 219) = ( 0.0000000 0.0000000 0.0119048), wk = 0.0022422 k( 220) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 221) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022422 k( 222) = ( -0.0156250 0.0156250 -0.0000000), wk = 0.0022422 k( 223) = ( -0.0312500 0.0312500 -0.0000000), wk = 0.0022422 k( 224) = ( -0.0468750 0.0468750 -0.0000000), wk = 0.0022422 k( 225) = ( -0.0625000 0.0625000 -0.0000000), wk = 0.0022422 k( 226) = ( -0.0781250 0.0781250 -0.0000000), wk = 0.0022422 k( 227) = ( -0.0937500 0.0937500 -0.0000000), wk = 0.0022422 k( 228) = ( -0.1093750 0.1093750 -0.0000000), wk = 0.0022422 k( 229) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0022422 k( 230) = ( -0.1406250 0.1406250 -0.0000000), wk = 0.0022422 k( 231) = ( -0.1562500 0.1562500 -0.0000000), wk = 0.0022422 k( 232) = ( -0.1718750 0.1718750 -0.0000000), wk = 0.0022422 k( 233) = ( -0.1875000 0.1875000 -0.0000000), wk = 0.0022422 k( 234) = ( -0.2031250 0.2031250 0.0000000), wk = 0.0022422 k( 235) = ( -0.2187500 0.2187500 -0.0000000), wk = 0.0022422 k( 236) = ( -0.2343750 0.2343750 -0.0000000), wk = 0.0022422 k( 237) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0022422 k( 238) = ( -0.2656250 0.2656250 0.0000000), wk = 0.0022422 k( 239) = ( -0.2812500 0.2812500 -0.0000000), wk = 0.0022422 k( 240) = ( -0.2968750 0.2968750 -0.0000000), wk = 0.0022422 k( 241) = ( -0.3125000 0.3125000 -0.0000000), wk = 0.0022422 k( 242) = ( -0.3281250 0.3281250 0.0000000), wk = 0.0022422 k( 243) = ( -0.3437500 0.3437500 -0.0000000), wk = 0.0022422 k( 244) = ( -0.3593750 0.3593750 -0.0000000), wk = 0.0022422 k( 245) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0022422 k( 246) = ( -0.3906250 0.3906250 -0.0000000), wk = 0.0022422 k( 247) = ( -0.4062500 0.4062500 0.0000000), wk = 0.0022422 k( 248) = ( -0.4218750 0.4218750 -0.0000000), wk = 0.0022422 k( 249) = ( -0.4375000 0.4375000 -0.0000000), wk = 0.0022422 k( 250) = ( -0.4531250 0.4531250 -0.0000000), wk = 0.0022422 k( 251) = ( -0.4687500 0.4687500 -0.0000000), wk = 0.0022422 k( 252) = ( -0.4843750 0.4843750 -0.0000000), wk = 0.0022422 k( 253) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0022422 k( 254) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0022422 k( 255) = ( -0.4940560 0.5059440 -0.0000000), wk = 0.0022422 k( 256) = ( -0.4881119 0.5118881 -0.0000000), wk = 0.0022422 k( 257) = ( -0.4821679 0.5178321 -0.0000000), wk = 0.0022422 k( 258) = ( -0.4762238 0.5237762 -0.0000000), wk = 0.0022422 k( 259) = ( -0.4702798 0.5297202 -0.0000000), wk = 0.0022422 k( 260) = ( -0.4643358 0.5356642 -0.0000000), wk = 0.0022422 k( 261) = ( -0.4583917 0.5416083 -0.0000000), wk = 0.0022422 k( 262) = ( -0.4524477 0.5475523 -0.0000000), wk = 0.0022422 k( 263) = ( -0.4465036 0.5534963 -0.0000000), wk = 0.0022422 k( 264) = ( -0.4405596 0.5594404 0.0000000), wk = 0.0022422 k( 265) = ( -0.4346156 0.5653844 -0.0000000), wk = 0.0022422 k( 266) = ( -0.4286715 0.5713285 -0.0000000), wk = 0.0022422 k( 267) = ( -0.4227275 0.5772725 -0.0000000), wk = 0.0022422 k( 268) = ( -0.4167835 0.5832165 -0.0000000), wk = 0.0022422 k( 269) = ( -0.4108394 0.5891606 -0.0000000), wk = 0.0022422 k( 270) = ( -0.4048954 0.5951046 -0.0000000), wk = 0.0022422 k( 271) = ( -0.3989513 0.6010487 -0.0000000), wk = 0.0022422 k( 272) = ( -0.3930073 0.6069927 -0.0000000), wk = 0.0022422 k( 273) = ( -0.3870633 0.6129367 -0.0000000), wk = 0.0022422 k( 274) = ( -0.3811192 0.6188808 0.0000000), wk = 0.0022422 k( 275) = ( -0.3751752 0.6248248 -0.0000000), wk = 0.0022422 k( 276) = ( -0.3692312 0.6307688 -0.0000000), wk = 0.0022422 k( 277) = ( -0.3632871 0.6367129 -0.0000000), wk = 0.0022422 k( 278) = ( -0.3573431 0.6426569 -0.0000000), wk = 0.0022422 k( 279) = ( -0.3513990 0.6486010 -0.0000000), wk = 0.0022422 k( 280) = ( -0.3454550 0.6545450 0.0000000), wk = 0.0022422 k( 281) = ( -0.3395109 0.6604890 -0.0000000), wk = 0.0022422 k( 282) = ( -0.3335669 0.6664331 -0.0000000), wk = 0.0022422 k( 283) = ( -0.3276229 0.6723771 -0.0000000), wk = 0.0022422 k( 284) = ( -0.3216788 0.6783212 -0.0000000), wk = 0.0022422 k( 285) = ( -0.3157348 0.6842652 0.0000000), wk = 0.0022422 k( 286) = ( -0.3097908 0.6902092 -0.0000000), wk = 0.0022422 k( 287) = ( -0.3038467 0.6961533 -0.0000000), wk = 0.0022422 k( 288) = ( -0.2979027 0.7020973 -0.0000000), wk = 0.0022422 k( 289) = ( -0.2919586 0.7080414 0.0000000), wk = 0.0022422 k( 290) = ( -0.2860146 0.7139854 0.0000000), wk = 0.0022422 k( 291) = ( -0.2860146 0.7139854 0.0000000), wk = 0.0022422 k( 292) = ( -0.2860146 0.7139854 0.0119048), wk = 0.0022422 k( 293) = ( -0.2860146 0.7139854 0.0238095), wk = 0.0022422 k( 294) = ( -0.2860146 0.7139854 0.0357143), wk = 0.0022422 k( 295) = ( -0.2860146 0.7139854 0.0476191), wk = 0.0022422 k( 296) = ( -0.2860146 0.7139854 0.0595238), wk = 0.0022422 k( 297) = ( -0.2860146 0.7139854 0.0714286), wk = 0.0022422 k( 298) = ( -0.2860146 0.7139854 0.0833333), wk = 0.0022422 k( 299) = ( -0.2860146 0.7139854 0.0952381), wk = 0.0022422 k( 300) = ( -0.2860146 0.7139854 0.1071429), wk = 0.0022422 k( 301) = ( -0.2860146 0.7139854 0.1190476), wk = 0.0022422 k( 302) = ( -0.2860146 0.7139854 0.1309524), wk = 0.0022422 k( 303) = ( -0.2860146 0.7139854 0.1428571), wk = 0.0022422 k( 304) = ( -0.2860146 0.7139854 0.1547619), wk = 0.0022422 k( 305) = ( -0.2860146 0.7139854 0.1666667), wk = 0.0022422 k( 306) = ( -0.2860146 0.7139854 0.1785714), wk = 0.0022422 k( 307) = ( -0.2860146 0.7139854 0.1904762), wk = 0.0022422 k( 308) = ( -0.2860146 0.7139854 0.2023809), wk = 0.0022422 k( 309) = ( -0.2860146 0.7139854 0.2142857), wk = 0.0022422 k( 310) = ( -0.2860146 0.7139854 0.2261905), wk = 0.0022422 k( 311) = ( -0.2860146 0.7139854 0.2380952), wk = 0.0022422 k( 312) = ( -0.2860146 0.7139854 0.2500000), wk = 0.0022422 k( 313) = ( -0.2860146 0.7139854 0.2619048), wk = 0.0022422 k( 314) = ( -0.2860146 0.7139854 0.2738095), wk = 0.0022422 k( 315) = ( -0.2860146 0.7139854 0.2857143), wk = 0.0022422 k( 316) = ( -0.2860146 0.7139854 0.2976190), wk = 0.0022422 k( 317) = ( -0.2860146 0.7139854 0.3095238), wk = 0.0022422 k( 318) = ( -0.2860146 0.7139854 0.3214286), wk = 0.0022422 k( 319) = ( -0.2860146 0.7139854 0.3333333), wk = 0.0022422 k( 320) = ( -0.2860146 0.7139854 0.3452381), wk = 0.0022422 k( 321) = ( -0.2860146 0.7139854 0.3571429), wk = 0.0022422 k( 322) = ( -0.2860146 0.7139854 0.3690476), wk = 0.0022422 k( 323) = ( -0.2860146 0.7139854 0.3809524), wk = 0.0022422 k( 324) = ( -0.2860146 0.7139854 0.3928571), wk = 0.0022422 k( 325) = ( -0.2860146 0.7139854 0.4047619), wk = 0.0022422 k( 326) = ( -0.2860146 0.7139854 0.4166667), wk = 0.0022422 k( 327) = ( -0.2860146 0.7139854 0.4285714), wk = 0.0022422 k( 328) = ( -0.2860146 0.7139854 0.4404762), wk = 0.0022422 k( 329) = ( -0.2860146 0.7139854 0.4523809), wk = 0.0022422 k( 330) = ( -0.2860146 0.7139854 0.4642857), wk = 0.0022422 k( 331) = ( -0.2860146 0.7139854 0.4761905), wk = 0.0022422 k( 332) = ( -0.2860146 0.7139854 0.4880952), wk = 0.0022422 k( 333) = ( -0.2860146 0.7139854 0.5000000), wk = 0.0022422 k( 334) = ( -0.2860146 0.7139854 0.5000000), wk = 0.0022422 k( 335) = ( -0.2919586 0.7080414 0.5000000), wk = 0.0022422 k( 336) = ( -0.2979027 0.7020973 0.5000000), wk = 0.0022422 k( 337) = ( -0.3038467 0.6961533 0.5000000), wk = 0.0022422 k( 338) = ( -0.3097908 0.6902092 0.5000000), wk = 0.0022422 k( 339) = ( -0.3157348 0.6842652 0.5000000), wk = 0.0022422 k( 340) = ( -0.3216788 0.6783212 0.5000000), wk = 0.0022422 k( 341) = ( -0.3276229 0.6723771 0.5000000), wk = 0.0022422 k( 342) = ( -0.3335669 0.6664331 0.5000000), wk = 0.0022422 k( 343) = ( -0.3395109 0.6604890 0.5000000), wk = 0.0022422 k( 344) = ( -0.3454550 0.6545450 0.5000000), wk = 0.0022422 k( 345) = ( -0.3513990 0.6486010 0.5000000), wk = 0.0022422 k( 346) = ( -0.3573431 0.6426569 0.5000000), wk = 0.0022422 k( 347) = ( -0.3632871 0.6367129 0.5000000), wk = 0.0022422 k( 348) = ( -0.3692312 0.6307688 0.5000000), wk = 0.0022422 k( 349) = ( -0.3751752 0.6248248 0.5000000), wk = 0.0022422 k( 350) = ( -0.3811192 0.6188808 0.5000000), wk = 0.0022422 k( 351) = ( -0.3870633 0.6129367 0.5000000), wk = 0.0022422 k( 352) = ( -0.3930073 0.6069927 0.5000000), wk = 0.0022422 k( 353) = ( -0.3989513 0.6010487 0.5000000), wk = 0.0022422 k( 354) = ( -0.4048954 0.5951046 0.5000000), wk = 0.0022422 k( 355) = ( -0.4108394 0.5891606 0.5000000), wk = 0.0022422 k( 356) = ( -0.4167835 0.5832165 0.5000000), wk = 0.0022422 k( 357) = ( -0.4227275 0.5772725 0.5000000), wk = 0.0022422 k( 358) = ( -0.4286715 0.5713285 0.5000000), wk = 0.0022422 k( 359) = ( -0.4346156 0.5653844 0.5000000), wk = 0.0022422 k( 360) = ( -0.4405596 0.5594404 0.5000000), wk = 0.0022422 k( 361) = ( -0.4465036 0.5534963 0.5000000), wk = 0.0022422 k( 362) = ( -0.4524477 0.5475523 0.5000000), wk = 0.0022422 k( 363) = ( -0.4583917 0.5416083 0.5000000), wk = 0.0022422 k( 364) = ( -0.4643358 0.5356642 0.5000000), wk = 0.0022422 k( 365) = ( -0.4702798 0.5297202 0.5000000), wk = 0.0022422 k( 366) = ( -0.4762238 0.5237762 0.5000000), wk = 0.0022422 k( 367) = ( -0.4821679 0.5178321 0.5000000), wk = 0.0022422 k( 368) = ( -0.4881119 0.5118881 0.5000000), wk = 0.0022422 k( 369) = ( -0.4940560 0.5059440 0.5000000), wk = 0.0022422 k( 370) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022422 k( 371) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022422 k( 372) = ( -0.5000000 0.5000000 0.4880952), wk = 0.0022422 k( 373) = ( -0.5000000 0.5000000 0.4761905), wk = 0.0022422 k( 374) = ( -0.5000000 0.5000000 0.4642857), wk = 0.0022422 k( 375) = ( -0.5000000 0.5000000 0.4523810), wk = 0.0022422 k( 376) = ( -0.5000000 0.5000000 0.4404762), wk = 0.0022422 k( 377) = ( -0.5000000 0.5000000 0.4285714), wk = 0.0022422 k( 378) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0022422 k( 379) = ( -0.5000000 0.5000000 0.4047619), wk = 0.0022422 k( 380) = ( -0.5000000 0.5000000 0.3928571), wk = 0.0022422 k( 381) = ( -0.5000000 0.5000000 0.3809524), wk = 0.0022422 k( 382) = ( -0.5000000 0.5000000 0.3690476), wk = 0.0022422 k( 383) = ( -0.5000000 0.5000000 0.3571429), wk = 0.0022422 k( 384) = ( -0.5000000 0.5000000 0.3452381), wk = 0.0022422 k( 385) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0022422 k( 386) = ( -0.5000000 0.5000000 0.3214286), wk = 0.0022422 k( 387) = ( -0.5000000 0.5000000 0.3095238), wk = 0.0022422 k( 388) = ( -0.5000000 0.5000000 0.2976190), wk = 0.0022422 k( 389) = ( -0.5000000 0.5000000 0.2857143), wk = 0.0022422 k( 390) = ( -0.5000000 0.5000000 0.2738095), wk = 0.0022422 k( 391) = ( -0.5000000 0.5000000 0.2619048), wk = 0.0022422 k( 392) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0022422 k( 393) = ( -0.5000000 0.5000000 0.2380952), wk = 0.0022422 k( 394) = ( -0.5000000 0.5000000 0.2261905), wk = 0.0022422 k( 395) = ( -0.5000000 0.5000000 0.2142857), wk = 0.0022422 k( 396) = ( -0.5000000 0.5000000 0.2023809), wk = 0.0022422 k( 397) = ( -0.5000000 0.5000000 0.1904762), wk = 0.0022422 k( 398) = ( -0.5000000 0.5000000 0.1785714), wk = 0.0022422 k( 399) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0022422 k( 400) = ( -0.5000000 0.5000000 0.1547619), wk = 0.0022422 k( 401) = ( -0.5000000 0.5000000 0.1428571), wk = 0.0022422 k( 402) = ( -0.5000000 0.5000000 0.1309524), wk = 0.0022422 k( 403) = ( -0.5000000 0.5000000 0.1190476), wk = 0.0022422 k( 404) = ( -0.5000000 0.5000000 0.1071429), wk = 0.0022422 k( 405) = ( -0.5000000 0.5000000 0.0952381), wk = 0.0022422 k( 406) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0022422 k( 407) = ( -0.5000000 0.5000000 0.0714286), wk = 0.0022422 k( 408) = ( -0.5000000 0.5000000 0.0595238), wk = 0.0022422 k( 409) = ( -0.5000000 0.5000000 0.0476191), wk = 0.0022422 k( 410) = ( -0.5000000 0.5000000 0.0357143), wk = 0.0022422 k( 411) = ( -0.5000000 0.5000000 0.0238095), wk = 0.0022422 k( 412) = ( -0.5000000 0.5000000 0.0119048), wk = 0.0022422 k( 413) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0022422 k( 414) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022422 k( 415) = ( -0.0156250 0.0156250 0.5000000), wk = 0.0022422 k( 416) = ( -0.0312500 0.0312500 0.5000000), wk = 0.0022422 k( 417) = ( -0.0468750 0.0468750 0.5000000), wk = 0.0022422 k( 418) = ( -0.0625000 0.0625000 0.5000000), wk = 0.0022422 k( 419) = ( -0.0781250 0.0781250 0.5000000), wk = 0.0022422 k( 420) = ( -0.0937500 0.0937500 0.5000000), wk = 0.0022422 k( 421) = ( -0.1093750 0.1093750 0.5000000), wk = 0.0022422 k( 422) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0022422 k( 423) = ( -0.1406250 0.1406250 0.5000000), wk = 0.0022422 k( 424) = ( -0.1562500 0.1562500 0.5000000), wk = 0.0022422 k( 425) = ( -0.1718750 0.1718750 0.5000000), wk = 0.0022422 k( 426) = ( -0.1875000 0.1875000 0.5000000), wk = 0.0022422 k( 427) = ( -0.2031250 0.2031250 0.5000000), wk = 0.0022422 k( 428) = ( -0.2187500 0.2187500 0.5000000), wk = 0.0022422 k( 429) = ( -0.2343750 0.2343750 0.5000000), wk = 0.0022422 k( 430) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0022422 k( 431) = ( -0.2656250 0.2656250 0.5000000), wk = 0.0022422 k( 432) = ( -0.2812500 0.2812500 0.5000000), wk = 0.0022422 k( 433) = ( -0.2968750 0.2968750 0.5000000), wk = 0.0022422 k( 434) = ( -0.3125000 0.3125000 0.5000000), wk = 0.0022422 k( 435) = ( -0.3281250 0.3281250 0.5000000), wk = 0.0022422 k( 436) = ( -0.3437500 0.3437500 0.5000000), wk = 0.0022422 k( 437) = ( -0.3593750 0.3593750 0.5000000), wk = 0.0022422 k( 438) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0022422 k( 439) = ( -0.3906250 0.3906250 0.5000000), wk = 0.0022422 k( 440) = ( -0.4062500 0.4062500 0.5000000), wk = 0.0022422 k( 441) = ( -0.4218750 0.4218750 0.5000000), wk = 0.0022422 k( 442) = ( -0.4375000 0.4375000 0.5000000), wk = 0.0022422 k( 443) = ( -0.4531250 0.4531250 0.5000000), wk = 0.0022422 k( 444) = ( -0.4687500 0.4687500 0.5000000), wk = 0.0022422 k( 445) = ( -0.4843750 0.4843750 0.5000000), wk = 0.0022422 k( 446) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0022422 Dense grid: 22545 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 168, 24) NL pseudopotentials 0.13 Mb ( 84, 100) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 627) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 168, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 100, 2, 24) The potential is recalculated from file : ./ZrSi.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.2 secs Computing kpt #: 11 total cpu time spent up to now is 4.4 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.0 secs Computing kpt #: 19 total cpu time spent up to now is 6.2 secs Computing kpt #: 20 total cpu time spent up to now is 6.3 secs Computing kpt #: 21 total cpu time spent up to now is 6.5 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.8 secs Computing kpt #: 24 total cpu time spent up to now is 7.0 secs Computing kpt #: 25 total cpu time spent up to now is 7.2 secs Computing kpt #: 26 total cpu time spent up to now is 7.3 secs Computing kpt #: 27 total cpu time spent up to now is 7.5 secs Computing kpt #: 28 total cpu time spent up to now is 7.7 secs Computing kpt #: 29 total cpu time spent up to now is 7.8 secs Computing kpt #: 30 total cpu time spent up to now is 8.0 secs Computing kpt #: 31 total cpu time spent up to now is 8.2 secs Computing kpt #: 32 total cpu time spent up to now is 8.3 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.8 secs Computing kpt #: 36 total cpu time spent up to now is 9.0 secs Computing kpt #: 37 total cpu time spent up to now is 9.2 secs Computing kpt #: 38 total cpu time spent up to now is 9.4 secs Computing kpt #: 39 total cpu time spent up to now is 9.5 secs Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 9.9 secs Computing kpt #: 42 total cpu time spent up to now is 10.1 secs Computing kpt #: 43 total cpu time spent up to now is 10.3 secs Computing kpt #: 44 total cpu time spent up to now is 10.5 secs Computing kpt #: 45 total cpu time spent up to now is 10.7 secs Computing kpt #: 46 total cpu time spent up to now is 10.8 secs Computing kpt #: 47 total cpu time spent up to now is 11.0 secs Computing kpt #: 48 total cpu time spent up to now is 11.2 secs Computing kpt #: 49 total cpu time spent up to now is 11.4 secs Computing kpt #: 50 total cpu time spent up to now is 11.6 secs Computing kpt #: 51 total cpu time spent up to now is 11.8 secs Computing kpt #: 52 total cpu time spent up to now is 12.0 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.6 secs Computing kpt #: 55 total cpu time spent up to now is 12.8 secs Computing kpt #: 56 total cpu time spent up to now is 13.0 secs Computing kpt #: 57 total cpu time spent up to now is 13.2 secs Computing kpt #: 58 total cpu time spent up to now is 13.5 secs Computing kpt #: 59 total cpu time spent up to now is 13.8 secs Computing kpt #: 60 total cpu time spent up to now is 14.1 secs Computing kpt #: 61 total cpu time spent up to now is 14.4 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 15.2 secs Computing kpt #: 64 total cpu time spent up to now is 15.6 secs Computing kpt #: 65 total cpu time spent up to now is 16.0 secs Computing kpt #: 66 total cpu time spent up to now is 16.4 secs Computing kpt #: 67 total cpu time spent up to now is 16.7 secs Computing kpt #: 68 total cpu time spent up to now is 17.0 secs Computing kpt #: 69 total cpu time spent up to now is 17.4 secs Computing kpt #: 70 total cpu time spent up to now is 17.7 secs Computing kpt #: 71 total cpu time spent up to now is 18.1 secs Computing kpt #: 72 total cpu time spent up to now is 18.3 secs Computing kpt #: 73 total cpu time spent up to now is 18.6 secs Computing kpt #: 74 total cpu time spent up to now is 18.9 secs Computing kpt #: 75 total cpu time spent up to now is 19.2 secs Computing kpt #: 76 total cpu time spent up to now is 19.5 secs Computing kpt #: 77 total cpu time spent up to now is 19.7 secs Computing kpt #: 78 total cpu time spent up to now is 20.0 secs Computing kpt #: 79 total cpu time spent up to now is 20.3 secs Computing kpt #: 80 total cpu time spent up to now is 20.6 secs Computing kpt #: 81 total cpu time spent up to now is 20.8 secs Computing kpt #: 82 total cpu time spent up to now is 21.1 secs Computing kpt #: 83 total cpu time spent up to now is 21.3 secs Computing kpt #: 84 total cpu time spent up to now is 21.5 secs Computing kpt #: 85 total cpu time spent up to now is 21.7 secs Computing kpt #: 86 total cpu time spent up to now is 21.9 secs Computing kpt #: 87 total cpu time spent up to now is 22.1 secs Computing kpt #: 88 total cpu time spent up to now is 22.3 secs Computing kpt #: 89 total cpu time spent up to now is 22.5 secs Computing kpt #: 90 total cpu time spent up to now is 22.7 secs Computing kpt #: 91 total cpu time spent up to now is 22.9 secs Computing kpt #: 92 total cpu time spent up to now is 23.1 secs Computing kpt #: 93 total cpu time spent up to now is 23.4 secs Computing kpt #: 94 total cpu time spent up to now is 23.6 secs Computing kpt #: 95 total cpu time spent up to now is 23.8 secs Computing kpt #: 96 total cpu time spent up to now is 24.1 secs Computing kpt #: 97 total cpu time spent up to now is 24.4 secs Computing kpt #: 98 total cpu time spent up to now is 24.6 secs Computing kpt #: 99 total cpu time spent up to now is 24.9 secs Computing kpt #: 100 total cpu time spent up to now is 25.1 secs Computing kpt #: 101 total cpu time spent up to now is 25.4 secs Computing kpt #: 102 total cpu time spent up to now is 25.8 secs Computing kpt #: 103 total cpu time spent up to now is 26.2 secs Computing kpt #: 104 total cpu time spent up to now is 26.6 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.6 secs Computing kpt #: 107 total cpu time spent up to now is 28.0 secs Computing kpt #: 108 total cpu time spent up to now is 28.3 secs Computing kpt #: 109 total cpu time spent up to now is 28.7 secs Computing kpt #: 110 total cpu time spent up to now is 29.0 secs Computing kpt #: 111 total cpu time spent up to now is 29.4 secs Computing kpt #: 112 total cpu time spent up to now is 29.7 secs Computing kpt #: 113 total cpu time spent up to now is 30.1 secs Computing kpt #: 114 total cpu time spent up to now is 30.5 secs Computing kpt #: 115 total cpu time spent up to now is 30.9 secs Computing kpt #: 116 total cpu time spent up to now is 31.2 secs Computing kpt #: 117 total cpu time spent up to now is 31.6 secs Computing kpt #: 118 total cpu time spent up to now is 32.0 secs Computing kpt #: 119 total cpu time spent up to now is 32.3 secs Computing kpt #: 120 total cpu time spent up to now is 32.7 secs Computing kpt #: 121 total cpu time spent up to now is 33.0 secs Computing kpt #: 122 total cpu time spent up to now is 33.3 secs Computing kpt #: 123 total cpu time spent up to now is 33.6 secs Computing kpt #: 124 total cpu time spent up to now is 33.8 secs Computing kpt #: 125 total cpu time spent up to now is 34.0 secs Computing kpt #: 126 total cpu time spent up to now is 34.3 secs Computing kpt #: 127 total cpu time spent up to now is 34.5 secs Computing kpt #: 128 total cpu time spent up to now is 34.7 secs Computing kpt #: 129 total cpu time spent up to now is 34.9 secs Computing kpt #: 130 total cpu time spent up to now is 35.2 secs Computing kpt #: 131 total cpu time spent up to now is 35.4 secs Computing kpt #: 132 total cpu time spent up to now is 35.7 secs Computing kpt #: 133 total cpu time spent up to now is 36.0 secs Computing kpt #: 134 total cpu time spent up to now is 36.4 secs Computing kpt #: 135 total cpu time spent up to now is 36.7 secs Computing kpt #: 136 total cpu time spent up to now is 36.9 secs Computing kpt #: 137 total cpu time spent up to now is 37.2 secs Computing kpt #: 138 total cpu time spent up to now is 37.4 secs Computing kpt #: 139 total cpu time spent up to now is 37.7 secs Computing kpt #: 140 total cpu time spent up to now is 37.9 secs Computing kpt #: 141 total cpu time spent up to now is 38.1 secs Computing kpt #: 142 total cpu time spent up to now is 38.4 secs Computing kpt #: 143 total cpu time spent up to now is 38.6 secs Computing kpt #: 144 total cpu time spent up to now is 38.8 secs Computing kpt #: 145 total cpu time spent up to now is 39.0 secs Computing kpt #: 146 total cpu time spent up to now is 39.2 secs Computing kpt #: 147 total cpu time spent up to now is 39.4 secs Computing kpt #: 148 total cpu time spent up to now is 39.6 secs Computing kpt #: 149 total cpu time spent up to now is 39.8 secs Computing kpt #: 150 total cpu time spent up to now is 40.0 secs Computing kpt #: 151 total cpu time spent up to now is 40.2 secs Computing kpt #: 152 total cpu time spent up to now is 40.4 secs Computing kpt #: 153 total cpu time spent up to now is 40.6 secs Computing kpt #: 154 total cpu time spent up to now is 40.9 secs Computing kpt #: 155 total cpu time spent up to now is 41.1 secs Computing kpt #: 156 total cpu time spent up to now is 41.3 secs Computing kpt #: 157 total cpu time spent up to now is 41.6 secs Computing kpt #: 158 total cpu time spent up to now is 41.8 secs Computing kpt #: 159 total cpu time spent up to now is 42.0 secs Computing kpt #: 160 total cpu time spent up to now is 42.3 secs Computing kpt #: 161 total cpu time spent up to now is 42.6 secs Computing kpt #: 162 total cpu time spent up to now is 43.4 secs Computing kpt #: 163 total cpu time spent up to now is 43.6 secs Computing kpt #: 164 total cpu time spent up to now is 43.9 secs Computing kpt #: 165 total cpu time spent up to now is 44.1 secs Computing kpt #: 166 total cpu time spent up to now is 44.3 secs Computing kpt #: 167 total cpu time spent up to now is 44.5 secs Computing kpt #: 168 total cpu time spent up to now is 44.7 secs Computing kpt #: 169 total cpu time spent up to now is 44.9 secs Computing kpt #: 170 total cpu time spent up to now is 45.1 secs Computing kpt #: 171 total cpu time spent up to now is 45.3 secs Computing kpt #: 172 total cpu time spent up to now is 45.5 secs Computing kpt #: 173 total cpu time spent up to now is 45.7 secs Computing kpt #: 174 total cpu time spent up to now is 45.9 secs Computing kpt #: 175 total cpu time spent up to now is 46.1 secs Computing kpt #: 176 total cpu time spent up to now is 46.3 secs Computing kpt #: 177 total cpu time spent up to now is 46.5 secs Computing kpt #: 178 total cpu time spent up to now is 46.7 secs Computing kpt #: 179 total cpu time spent up to now is 46.9 secs Computing kpt #: 180 total cpu time spent up to now is 47.1 secs Computing kpt #: 181 total cpu time spent up to now is 47.4 secs Computing kpt #: 182 total cpu time spent up to now is 47.6 secs Computing kpt #: 183 total cpu time spent up to now is 47.8 secs Computing kpt #: 184 total cpu time spent up to now is 48.0 secs Computing kpt #: 185 total cpu time spent up to now is 48.3 secs Computing kpt #: 186 total cpu time spent up to now is 48.5 secs Computing kpt #: 187 total cpu time spent up to now is 48.7 secs Computing kpt #: 188 total cpu time spent up to now is 48.9 secs Computing kpt #: 189 total cpu time spent up to now is 49.1 secs Computing kpt #: 190 total cpu time spent up to now is 49.3 secs Computing kpt #: 191 total cpu time spent up to now is 49.4 secs Computing kpt #: 192 total cpu time spent up to now is 49.6 secs Computing kpt #: 193 total cpu time spent up to now is 49.8 secs Computing kpt #: 194 total cpu time spent up to now is 50.0 secs Computing kpt #: 195 total cpu time spent up to now is 50.2 secs Computing kpt #: 196 total cpu time spent up to now is 50.4 secs Computing kpt #: 197 total cpu time spent up to now is 50.6 secs Computing kpt #: 198 total cpu time spent up to now is 50.8 secs Computing kpt #: 199 total cpu time spent up to now is 51.0 secs Computing kpt #: 200 total cpu time spent up to now is 51.2 secs Computing kpt #: 201 total cpu time spent up to now is 51.4 secs Computing kpt #: 202 total cpu time spent up to now is 51.6 secs Computing kpt #: 203 total cpu time spent up to now is 51.8 secs Computing kpt #: 204 total cpu time spent up to now is 52.0 secs Computing kpt #: 205 total cpu time spent up to now is 52.2 secs Computing kpt #: 206 total cpu time spent up to now is 52.4 secs Computing kpt #: 207 total cpu time spent up to now is 52.6 secs Computing kpt #: 208 total cpu time spent up to now is 52.8 secs Computing kpt #: 209 total cpu time spent up to now is 53.0 secs Computing kpt #: 210 total cpu time spent up to now is 53.2 secs Computing kpt #: 211 total cpu time spent up to now is 53.4 secs Computing kpt #: 212 total cpu time spent up to now is 53.6 secs Computing kpt #: 213 total cpu time spent up to now is 53.8 secs Computing kpt #: 214 total cpu time spent up to now is 54.1 secs Computing kpt #: 215 total cpu time spent up to now is 54.4 secs Computing kpt #: 216 total cpu time spent up to now is 54.6 secs Computing kpt #: 217 total cpu time spent up to now is 54.9 secs Computing kpt #: 218 total cpu time spent up to now is 55.2 secs Computing kpt #: 219 total cpu time spent up to now is 55.5 secs Computing kpt #: 220 total cpu time spent up to now is 55.7 secs Computing kpt #: 221 total cpu time spent up to now is 56.0 secs Computing kpt #: 222 total cpu time spent up to now is 56.3 secs Computing kpt #: 223 total cpu time spent up to now is 56.6 secs Computing kpt #: 224 total cpu time spent up to now is 56.8 secs Computing kpt #: 225 total cpu time spent up to now is 57.1 secs Computing kpt #: 226 total cpu time spent up to now is 57.4 secs Computing kpt #: 227 total cpu time spent up to now is 57.7 secs Computing kpt #: 228 total cpu time spent up to now is 57.9 secs Computing kpt #: 229 total cpu time spent up to now is 58.2 secs Computing kpt #: 230 total cpu time spent up to now is 58.4 secs Computing kpt #: 231 total cpu time spent up to now is 58.6 secs Computing kpt #: 232 total cpu time spent up to now is 58.9 secs Computing kpt #: 233 total cpu time spent up to now is 59.1 secs Computing kpt #: 234 total cpu time spent up to now is 59.2 secs Computing kpt #: 235 total cpu time spent up to now is 59.4 secs Computing kpt #: 236 total cpu time spent up to now is 59.6 secs Computing kpt #: 237 total cpu time spent up to now is 59.8 secs Computing kpt #: 238 total cpu time spent up to now is 60.0 secs Computing kpt #: 239 total cpu time spent up to now is 60.2 secs Computing kpt #: 240 total cpu time spent up to now is 60.5 secs Computing kpt #: 241 total cpu time spent up to now is 60.8 secs Computing kpt #: 242 total cpu time spent up to now is 61.1 secs Computing kpt #: 243 total cpu time spent up to now is 61.4 secs Computing kpt #: 244 total cpu time spent up to now is 61.7 secs Computing kpt #: 245 total cpu time spent up to now is 62.0 secs Computing kpt #: 246 total cpu time spent up to now is 62.2 secs Computing kpt #: 247 total cpu time spent up to now is 62.4 secs Computing kpt #: 248 total cpu time spent up to now is 62.6 secs Computing kpt #: 249 total cpu time spent up to now is 62.8 secs Computing kpt #: 250 total cpu time spent up to now is 63.0 secs Computing kpt #: 251 total cpu time spent up to now is 63.2 secs Computing kpt #: 252 total cpu time spent up to now is 63.4 secs Computing kpt #: 253 total cpu time spent up to now is 63.6 secs Computing kpt #: 254 total cpu time spent up to now is 63.8 secs Computing kpt #: 255 total cpu time spent up to now is 63.9 secs Computing kpt #: 256 total cpu time spent up to now is 64.1 secs Computing kpt #: 257 total cpu time spent up to now is 64.3 secs Computing kpt #: 258 total cpu time spent up to now is 64.5 secs Computing kpt #: 259 total cpu time spent up to now is 64.7 secs Computing kpt #: 260 total cpu time spent up to now is 64.8 secs Computing kpt #: 261 total cpu time spent up to now is 65.0 secs Computing kpt #: 262 total cpu time spent up to now is 65.2 secs Computing kpt #: 263 total cpu time spent up to now is 65.4 secs Computing kpt #: 264 total cpu time spent up to now is 65.6 secs Computing kpt #: 265 total cpu time spent up to now is 65.7 secs Computing kpt #: 266 total cpu time spent up to now is 65.9 secs Computing kpt #: 267 total cpu time spent up to now is 66.1 secs Computing kpt #: 268 total cpu time spent up to now is 66.3 secs Computing kpt #: 269 total cpu time spent up to now is 66.4 secs Computing kpt #: 270 total cpu time spent up to now is 66.6 secs Computing kpt #: 271 total cpu time spent up to now is 66.8 secs Computing kpt #: 272 total cpu time spent up to now is 67.0 secs Computing kpt #: 273 total cpu time spent up to now is 67.1 secs Computing kpt #: 274 total cpu time spent up to now is 67.3 secs Computing kpt #: 275 total cpu time spent up to now is 67.5 secs Computing kpt #: 276 total cpu time spent up to now is 67.7 secs Computing kpt #: 277 total cpu time spent up to now is 67.8 secs Computing kpt #: 278 total cpu time spent up to now is 68.0 secs Computing kpt #: 279 total cpu time spent up to now is 68.2 secs Computing kpt #: 280 total cpu time spent up to now is 68.4 secs Computing kpt #: 281 total cpu time spent up to now is 68.5 secs Computing kpt #: 282 total cpu time spent up to now is 68.7 secs Computing kpt #: 283 total cpu time spent up to now is 68.9 secs Computing kpt #: 284 total cpu time spent up to now is 69.1 secs Computing kpt #: 285 total cpu time spent up to now is 69.3 secs Computing kpt #: 286 total cpu time spent up to now is 69.8 secs Computing kpt #: 287 total cpu time spent up to now is 69.9 secs Computing kpt #: 288 total cpu time spent up to now is 70.1 secs Computing kpt #: 289 total cpu time spent up to now is 70.3 secs Computing kpt #: 290 total cpu time spent up to now is 70.5 secs Computing kpt #: 291 total cpu time spent up to now is 70.8 secs Computing kpt #: 292 total cpu time spent up to now is 71.0 secs Computing kpt #: 293 total cpu time spent up to now is 71.2 secs Computing kpt #: 294 total cpu time spent up to now is 71.4 secs Computing kpt #: 295 total cpu time spent up to now is 71.6 secs Computing kpt #: 296 total cpu time spent up to now is 71.8 secs Computing kpt #: 297 total cpu time spent up to now is 72.1 secs Computing kpt #: 298 total cpu time spent up to now is 72.3 secs Computing kpt #: 299 total cpu time spent up to now is 72.5 secs Computing kpt #: 300 total cpu time spent up to now is 72.7 secs Computing kpt #: 301 total cpu time spent up to now is 73.0 secs Computing kpt #: 302 total cpu time spent up to now is 73.2 secs Computing kpt #: 303 total cpu time spent up to now is 73.4 secs Computing kpt #: 304 total cpu time spent up to now is 73.7 secs Computing kpt #: 305 total cpu time spent up to now is 73.9 secs Computing kpt #: 306 total cpu time spent up to now is 74.1 secs Computing kpt #: 307 total cpu time spent up to now is 74.4 secs Computing kpt #: 308 total cpu time spent up to now is 74.6 secs Computing kpt #: 309 total cpu time spent up to now is 74.8 secs Computing kpt #: 310 total cpu time spent up to now is 75.0 secs Computing kpt #: 311 total cpu time spent up to now is 75.2 secs Computing kpt #: 312 total cpu time spent up to now is 75.4 secs Computing kpt #: 313 total cpu time spent up to now is 75.6 secs Computing kpt #: 314 total cpu time spent up to now is 75.8 secs Computing kpt #: 315 total cpu time spent up to now is 76.0 secs Computing kpt #: 316 total cpu time spent up to now is 76.2 secs Computing kpt #: 317 total cpu time spent up to now is 76.4 secs Computing kpt #: 318 total cpu time spent up to now is 76.6 secs Computing kpt #: 319 total cpu time spent up to now is 76.8 secs Computing kpt #: 320 total cpu time spent up to now is 77.0 secs Computing kpt #: 321 total cpu time spent up to now is 77.2 secs Computing kpt #: 322 total cpu time spent up to now is 77.4 secs Computing kpt #: 323 total cpu time spent up to now is 77.7 secs Computing kpt #: 324 total cpu time spent up to now is 77.9 secs Computing kpt #: 325 total cpu time spent up to now is 78.1 secs Computing kpt #: 326 total cpu time spent up to now is 78.3 secs Computing kpt #: 327 total cpu time spent up to now is 78.5 secs Computing kpt #: 328 total cpu time spent up to now is 78.8 secs Computing kpt #: 329 total cpu time spent up to now is 79.0 secs Computing kpt #: 330 total cpu time spent up to now is 79.2 secs Computing kpt #: 331 total cpu time spent up to now is 79.5 secs Computing kpt #: 332 total cpu time spent up to now is 79.7 secs Computing kpt #: 333 total cpu time spent up to now is 79.9 secs Computing kpt #: 334 total cpu time spent up to now is 80.1 secs Computing kpt #: 335 total cpu time spent up to now is 80.3 secs Computing kpt #: 336 total cpu time spent up to now is 80.5 secs Computing kpt #: 337 total cpu time spent up to now is 80.7 secs Computing kpt #: 338 total cpu time spent up to now is 80.9 secs Computing kpt #: 339 total cpu time spent up to now is 81.1 secs Computing kpt #: 340 total cpu time spent up to now is 81.3 secs Computing kpt #: 341 total cpu time spent up to now is 81.5 secs Computing kpt #: 342 total cpu time spent up to now is 81.7 secs Computing kpt #: 343 total cpu time spent up to now is 81.9 secs Computing kpt #: 344 total cpu time spent up to now is 82.1 secs Computing kpt #: 345 total cpu time spent up to now is 82.2 secs Computing kpt #: 346 total cpu time spent up to now is 82.4 secs Computing kpt #: 347 total cpu time spent up to now is 82.6 secs Computing kpt #: 348 total cpu time spent up to now is 82.8 secs Computing kpt #: 349 total cpu time spent up to now is 82.9 secs Computing kpt #: 350 total cpu time spent up to now is 83.1 secs Computing kpt #: 351 total cpu time spent up to now is 83.3 secs Computing kpt #: 352 total cpu time spent up to now is 83.5 secs Computing kpt #: 353 total cpu time spent up to now is 83.7 secs Computing kpt #: 354 total cpu time spent up to now is 83.9 secs Computing kpt #: 355 total cpu time spent up to now is 84.1 secs Computing kpt #: 356 total cpu time spent up to now is 84.3 secs Computing kpt #: 357 total cpu time spent up to now is 84.5 secs Computing kpt #: 358 total cpu time spent up to now is 84.7 secs Computing kpt #: 359 total cpu time spent up to now is 84.9 secs Computing kpt #: 360 total cpu time spent up to now is 85.2 secs Computing kpt #: 361 total cpu time spent up to now is 85.4 secs Computing kpt #: 362 total cpu time spent up to now is 85.6 secs Computing kpt #: 363 total cpu time spent up to now is 85.8 secs Computing kpt #: 364 total cpu time spent up to now is 86.0 secs Computing kpt #: 365 total cpu time spent up to now is 86.2 secs Computing kpt #: 366 total cpu time spent up to now is 86.4 secs Computing kpt #: 367 total cpu time spent up to now is 86.6 secs Computing kpt #: 368 total cpu time spent up to now is 86.8 secs Computing kpt #: 369 total cpu time spent up to now is 87.0 secs Computing kpt #: 370 total cpu time spent up to now is 87.2 secs Computing kpt #: 371 total cpu time spent up to now is 87.4 secs Computing kpt #: 372 total cpu time spent up to now is 87.6 secs Computing kpt #: 373 total cpu time spent up to now is 87.8 secs Computing kpt #: 374 total cpu time spent up to now is 88.0 secs Computing kpt #: 375 total cpu time spent up to now is 88.2 secs Computing kpt #: 376 total cpu time spent up to now is 88.4 secs Computing kpt #: 377 total cpu time spent up to now is 88.6 secs Computing kpt #: 378 total cpu time spent up to now is 88.8 secs Computing kpt #: 379 total cpu time spent up to now is 89.0 secs Computing kpt #: 380 total cpu time spent up to now is 89.2 secs Computing kpt #: 381 total cpu time spent up to now is 89.4 secs Computing kpt #: 382 total cpu time spent up to now is 89.6 secs Computing kpt #: 383 total cpu time spent up to now is 89.8 secs Computing kpt #: 384 total cpu time spent up to now is 90.0 secs Computing kpt #: 385 total cpu time spent up to now is 90.1 secs Computing kpt #: 386 total cpu time spent up to now is 90.3 secs Computing kpt #: 387 total cpu time spent up to now is 90.5 secs Computing kpt #: 388 total cpu time spent up to now is 90.7 secs Computing kpt #: 389 total cpu time spent up to now is 91.0 secs Computing kpt #: 390 total cpu time spent up to now is 91.2 secs Computing kpt #: 391 total cpu time spent up to now is 91.4 secs Computing kpt #: 392 total cpu time spent up to now is 91.7 secs Computing kpt #: 393 total cpu time spent up to now is 92.0 secs Computing kpt #: 394 total cpu time spent up to now is 92.2 secs Computing kpt #: 395 total cpu time spent up to now is 92.5 secs Computing kpt #: 396 total cpu time spent up to now is 92.8 secs Computing kpt #: 397 total cpu time spent up to now is 93.0 secs Computing kpt #: 398 total cpu time spent up to now is 93.2 secs Computing kpt #: 399 total cpu time spent up to now is 93.4 secs Computing kpt #: 400 total cpu time spent up to now is 93.6 secs Computing kpt #: 401 total cpu time spent up to now is 93.8 secs Computing kpt #: 402 total cpu time spent up to now is 94.0 secs Computing kpt #: 403 total cpu time spent up to now is 94.2 secs Computing kpt #: 404 total cpu time spent up to now is 94.3 secs Computing kpt #: 405 total cpu time spent up to now is 94.5 secs Computing kpt #: 406 total cpu time spent up to now is 94.7 secs Computing kpt #: 407 total cpu time spent up to now is 94.9 secs Computing kpt #: 408 total cpu time spent up to now is 95.1 secs Computing kpt #: 409 total cpu time spent up to now is 95.2 secs Computing kpt #: 410 total cpu time spent up to now is 95.4 secs Computing kpt #: 411 total cpu time spent up to now is 95.6 secs Computing kpt #: 412 total cpu time spent up to now is 95.8 secs Computing kpt #: 413 total cpu time spent up to now is 96.0 secs Computing kpt #: 414 total cpu time spent up to now is 96.2 secs Computing kpt #: 415 total cpu time spent up to now is 96.4 secs Computing kpt #: 416 total cpu time spent up to now is 96.6 secs Computing kpt #: 417 total cpu time spent up to now is 96.8 secs Computing kpt #: 418 total cpu time spent up to now is 97.0 secs Computing kpt #: 419 total cpu time spent up to now is 97.2 secs Computing kpt #: 420 total cpu time spent up to now is 97.4 secs Computing kpt #: 421 total cpu time spent up to now is 97.6 secs Computing kpt #: 422 total cpu time spent up to now is 97.8 secs Computing kpt #: 423 total cpu time spent up to now is 98.0 secs Computing kpt #: 424 total cpu time spent up to now is 98.2 secs Computing kpt #: 425 total cpu time spent up to now is 98.4 secs Computing kpt #: 426 total cpu time spent up to now is 98.6 secs Computing kpt #: 427 total cpu time spent up to now is 98.9 secs Computing kpt #: 428 total cpu time spent up to now is 99.1 secs Computing kpt #: 429 total cpu time spent up to now is 99.3 secs Computing kpt #: 430 total cpu time spent up to now is 99.6 secs Computing kpt #: 431 total cpu time spent up to now is 99.8 secs Computing kpt #: 432 total cpu time spent up to now is 100.0 secs Computing kpt #: 433 total cpu time spent up to now is 100.2 secs Computing kpt #: 434 total cpu time spent up to now is 100.5 secs Computing kpt #: 435 total cpu time spent up to now is 100.7 secs Computing kpt #: 436 total cpu time spent up to now is 100.9 secs Computing kpt #: 437 total cpu time spent up to now is 101.1 secs Computing kpt #: 438 total cpu time spent up to now is 101.3 secs Computing kpt #: 439 total cpu time spent up to now is 101.5 secs Computing kpt #: 440 total cpu time spent up to now is 101.7 secs Computing kpt #: 441 total cpu time spent up to now is 101.9 secs Computing kpt #: 442 total cpu time spent up to now is 102.1 secs Computing kpt #: 443 total cpu time spent up to now is 102.3 secs Computing kpt #: 444 total cpu time spent up to now is 102.5 secs Computing kpt #: 445 total cpu time spent up to now is 102.7 secs Computing kpt #: 446 total cpu time spent up to now is 102.9 secs ethr = 6.25E-08, avg # of iterations = 28.1 total cpu time spent up to now is 102.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2791 PWs) bands (ev): -1.0811 -1.0811 2.5739 2.5739 6.4599 6.4599 7.5388 7.5388 8.1531 8.1531 8.5965 8.5965 9.2884 9.2884 9.9988 9.9988 10.0921 10.0921 10.7802 10.7802 11.4934 11.4934 11.7885 11.7885 k = 0.0060 0.0157-0.0000 ( 2790 PWs) bands (ev): -1.0797 -1.0797 2.5754 2.5754 6.4555 6.4555 7.5391 7.5391 8.1507 8.1507 8.5954 8.5954 9.2956 9.2956 9.9936 9.9936 10.0845 10.0845 10.7657 10.7657 11.5077 11.5077 11.7863 11.7863 k = 0.0119 0.0314-0.0000 ( 2792 PWs) bands (ev): -1.0753 -1.0753 2.5797 2.5797 6.4423 6.4423 7.5398 7.5398 8.1437 8.1437 8.5921 8.5921 9.3170 9.3170 9.9777 9.9777 10.0634 10.0634 10.7247 10.7247 11.5492 11.5492 11.7797 11.7797 k = 0.0179 0.0471-0.0000 ( 2794 PWs) bands (ev): -1.0680 -1.0680 2.5870 2.5870 6.4206 6.4206 7.5409 7.5409 8.1330 8.1330 8.5864 8.5864 9.3516 9.3516 9.9499 9.9499 10.0337 10.0337 10.6631 10.6631 11.6148 11.6148 11.7689 11.7689 k = 0.0238 0.0628-0.0000 ( 2794 PWs) bands (ev): -1.0579 -1.0579 2.5971 2.5971 6.3906 6.3906 7.5420 7.5420 8.1193 8.1193 8.5778 8.5778 9.3981 9.3981 9.9102 9.9102 10.0004 10.0004 10.5869 10.5869 11.6995 11.6995 11.7549 11.7549 k = 0.0298 0.0785-0.0000 ( 2792 PWs) bands (ev): -1.0449 -1.0449 2.6101 2.6101 6.3529 6.3529 7.5430 7.5430 8.1038 8.1038 8.5660 8.5660 9.4549 9.4549 9.8613 9.8613 9.9657 9.9657 10.5014 10.5014 11.7328 11.7328 11.8045 11.8045 k = 0.0358 0.0942-0.0000 ( 2792 PWs) bands (ev): -1.0290 -1.0290 2.6259 2.6259 6.3080 6.3080 7.5433 7.5433 8.0875 8.0875 8.5502 8.5502 9.5205 9.5205 9.8078 9.8078 9.9299 9.9299 10.4100 10.4100 11.7107 11.7107 11.9188 11.9188 k = 0.0417 0.1099-0.0000 ( 2796 PWs) bands (ev): -1.0103 -1.0103 2.6446 2.6446 6.2564 6.2564 7.5426 7.5426 8.0709 8.0709 8.5300 8.5300 9.5934 9.5934 9.7541 9.7541 9.8929 9.8929 10.3155 10.3155 11.6843 11.6843 12.0443 12.0443 k = 0.0477 0.1256-0.0000 ( 2808 PWs) bands (ev): -0.9889 -0.9889 2.6660 2.6660 6.1989 6.1989 7.5402 7.5402 8.0547 8.0547 8.5046 8.5046 9.6701 9.6701 9.7052 9.7052 9.8554 9.8554 10.2194 10.2194 11.6546 11.6546 12.1783 12.1783 k = 0.0536 0.1413-0.0000 ( 2812 PWs) bands (ev): -0.9647 -0.9647 2.6902 2.6902 6.1361 6.1361 7.5355 7.5355 8.0391 8.0391 8.4737 8.4737 9.6558 9.6558 9.7558 9.7558 9.8197 9.8197 10.1234 10.1234 11.6220 11.6220 12.3195 12.3195 k = 0.0596 0.1570-0.0000 ( 2812 PWs) bands (ev): -0.9379 -0.9379 2.7171 2.7171 6.0687 6.0687 7.5278 7.5278 8.0243 8.0243 8.4368 8.4368 9.6173 9.6173 9.7776 9.7776 9.8474 9.8474 10.0296 10.0296 11.5868 11.5868 12.4667 12.4667 k = 0.0655 0.1727-0.0000 ( 2812 PWs) bands (ev): -0.9085 -0.9085 2.7467 2.7467 5.9974 5.9974 7.5162 7.5162 8.0103 8.0103 8.3939 8.3939 9.5863 9.5863 9.7454 9.7454 9.9046 9.9046 9.9676 9.9676 11.5494 11.5494 12.6188 12.6188 k = 0.0715 0.1884-0.0000 ( 2818 PWs) bands (ev): -0.8765 -0.8765 2.7789 2.7789 5.9228 5.9228 7.5001 7.5001 7.9970 7.9970 8.3454 8.3454 9.5633 9.5633 9.7152 9.7152 9.8310 9.8310 10.0422 10.0422 11.5105 11.5105 12.7748 12.7748 k = 0.0775 0.2041-0.0000 ( 2818 PWs) bands (ev): -0.8421 -0.8421 2.8136 2.8136 5.8455 5.8455 7.4788 7.4788 7.9842 7.9842 8.2918 8.2918 9.5484 9.5484 9.6878 9.6878 9.7437 9.7437 10.1364 10.1364 11.4705 11.4705 12.8019 12.8019 k = 0.0834 0.2198-0.0000 ( 2822 PWs) bands (ev): -0.8052 -0.8052 2.8508 2.8508 5.7661 5.7661 7.4515 7.4515 7.9717 7.9717 8.2339 8.2339 9.5410 9.5410 9.6416 9.6416 9.6823 9.6823 10.2328 10.2328 11.4302 11.4302 12.7293 12.7293 k = 0.0894 0.2355-0.0000 ( 2820 PWs) bands (ev): -0.7661 -0.7661 2.8905 2.8905 5.6851 5.6851 7.4179 7.4179 7.9591 7.9591 8.1727 8.1727 9.5363 9.5363 9.5642 9.5642 9.6655 9.6655 10.3293 10.3293 11.3906 11.3906 12.6568 12.6568 k = 0.0953 0.2512-0.0000 ( 2816 PWs) bands (ev): -0.7248 -0.7248 2.9324 2.9324 5.6031 5.6031 7.3777 7.3777 7.9460 7.9460 8.1092 8.1092 9.4716 9.4716 9.5516 9.5516 9.6605 9.6605 10.4244 10.4244 11.3530 11.3530 12.5850 12.5850 k = 0.1013 0.2669-0.0000 ( 2820 PWs) bands (ev): -0.6814 -0.6814 2.9766 2.9766 5.5204 5.5204 7.3308 7.3308 7.9316 7.9316 8.0451 8.0451 9.3900 9.3900 9.5637 9.5637 9.6641 9.6641 10.5158 10.5158 11.3193 11.3193 12.5144 12.5144 k = 0.1073 0.2826-0.0000 ( 2828 PWs) bands (ev): -0.6360 -0.6360 3.0229 3.0229 5.4375 5.4375 7.2772 7.2772 7.9129 7.9129 7.9838 7.9838 9.3102 9.3102 9.5819 9.5819 9.6759 9.6759 10.6003 10.6003 11.2927 11.2927 12.4454 12.4454 k = 0.1132 0.2983-0.0000 ( 2816 PWs) bands (ev): -0.5889 -0.5889 3.0712 3.0712 5.3547 5.3547 7.2174 7.2174 7.8793 7.8793 7.9363 7.9363 9.2331 9.2331 9.6052 9.6052 9.6958 9.6958 10.6731 10.6731 11.2780 11.2780 12.3784 12.3784 k = 0.1192 0.3140-0.0000 ( 2814 PWs) bands (ev): -0.5400 -0.5400 3.1213 3.1213 5.2725 5.2725 7.1518 7.1518 7.8239 7.8239 7.9101 7.9101 9.1587 9.1587 9.6328 9.6328 9.7232 9.7232 10.7278 10.7278 11.2815 11.2815 12.3137 12.3137 k = 0.1251 0.3297-0.0000 ( 2828 PWs) bands (ev): -0.4896 -0.4896 3.1731 3.1731 5.1912 5.1912 7.0811 7.0811 7.7607 7.7607 7.8917 7.8917 9.0873 9.0873 9.6645 9.6645 9.7575 9.7575 10.7585 10.7585 11.3087 11.3087 12.2518 12.2518 k = 0.1311 0.3454-0.0000 ( 2816 PWs) bands (ev): -0.4379 -0.4379 3.2264 3.2264 5.1111 5.1111 7.0060 7.0060 7.6962 7.6962 7.8746 7.8746 9.0189 9.0189 9.6998 9.6998 9.7981 9.7981 10.7647 10.7647 11.3603 11.3603 12.1931 12.1931 k = 0.1370 0.3611-0.0000 ( 2814 PWs) bands (ev): -0.3850 -0.3850 3.2809 3.2809 5.0325 5.0325 6.9272 6.9272 7.6323 7.6323 7.8572 7.8572 8.9537 8.9537 9.7383 9.7383 9.8442 9.8442 10.7512 10.7512 11.4312 11.4312 12.1379 12.1379 k = 0.1430 0.3768-0.0000 ( 2810 PWs) bands (ev): -0.3311 -0.3311 3.3365 3.3365 4.9558 4.9558 6.8457 6.8457 7.5697 7.5697 7.8392 7.8392 8.8916 8.8916 9.7797 9.7797 9.8948 9.8948 10.7242 10.7242 11.5149 11.5149 12.0867 12.0867 k = 0.1490 0.3925-0.0000 ( 2814 PWs) bands (ev): -0.2766 -0.2766 3.3927 3.3927 4.8814 4.8814 6.7621 6.7621 7.5088 7.5088 7.8204 7.8204 8.8329 8.8329 9.8238 9.8238 9.9490 9.9490 10.6886 10.6886 11.6060 11.6060 12.0399 12.0399 k = 0.1549 0.4082-0.0000 ( 2810 PWs) bands (ev): -0.2215 -0.2215 3.4493 3.4493 4.8094 4.8094 6.6775 6.6775 7.4500 7.4500 7.8005 7.8005 8.7774 8.7774 9.8704 9.8704 10.0058 10.0058 10.6478 10.6478 11.7010 11.7010 11.9981 11.9981 k = 0.1609 0.4239-0.0000 ( 2810 PWs) bands (ev): -0.1662 -0.1662 3.5059 3.5059 4.7402 4.7402 6.5927 6.5927 7.3933 7.3933 7.7796 7.7796 8.7252 8.7252 9.9191 9.9191 10.0640 10.0640 10.6035 10.6035 11.7968 11.7968 11.9623 11.9623 k = 0.1668 0.4396-0.0000 ( 2792 PWs) bands (ev): -0.1110 -0.1110 3.5619 3.5619 4.6743 4.6743 6.5085 6.5085 7.3391 7.3391 7.7577 7.7577 8.6765 8.6765 9.9698 9.9698 10.1226 10.1226 10.5573 10.5573 11.8862 11.8862 11.9386 11.9386 k = 0.1728 0.4553-0.0000 ( 2804 PWs) bands (ev): -0.0561 -0.0561 3.6167 3.6167 4.6118 4.6118 6.4260 6.4260 7.2873 7.2873 7.7348 7.7348 8.6311 8.6311 10.0221 10.0221 10.1803 10.1803 10.5098 10.5098 11.8985 11.8985 11.9966 11.9966 k = 0.1788 0.4710-0.0000 ( 2804 PWs) bands (ev): -0.0019 -0.0019 3.6697 3.6697 4.5532 4.5532 6.3463 6.3463 7.2382 7.2382 7.7109 7.7109 8.5892 8.5892 10.0757 10.0757 10.2358 10.2358 10.4622 10.4622 11.8824 11.8824 12.0870 12.0870 k = 0.1847 0.4867-0.0000 ( 2808 PWs) bands (ev): 0.0513 0.0513 3.7201 3.7201 4.4989 4.4989 6.2703 6.2703 7.1919 7.1919 7.6861 7.6861 8.5508 8.5508 10.1300 10.1300 10.2871 10.2871 10.4160 10.4160 11.8712 11.8712 12.1753 12.1753 k = 0.1907 0.5024-0.0000 ( 2812 PWs) bands (ev): 0.1031 0.1031 3.7668 3.7668 4.4491 4.4491 6.1994 6.1994 7.1483 7.1483 7.6604 7.6604 8.5159 8.5159 10.1829 10.1829 10.3265 10.3265 10.3802 10.3802 11.8666 11.8666 12.2591 12.2591 k = 0.1966 0.5181-0.0000 ( 2816 PWs) bands (ev): 0.1532 0.1532 3.8088 3.8088 4.4043 4.4043 6.1349 6.1349 7.1076 7.1076 7.6340 7.6340 8.4845 8.4845 10.2254 10.2254 10.3221 10.3221 10.3949 10.3949 11.8687 11.8687 12.3370 12.3370 k = 0.2026 0.5338-0.0000 ( 2820 PWs) bands (ev): 0.2011 0.2011 3.8450 3.8450 4.3649 4.3649 6.0780 6.0780 7.0698 7.0698 7.6069 7.6069 8.4566 8.4566 10.2236 10.2236 10.3364 10.3364 10.4310 10.4310 11.8770 11.8770 12.4077 12.4077 k = 0.2086 0.5495-0.0000 ( 2816 PWs) bands (ev): 0.2465 0.2465 3.8741 3.8741 4.3313 4.3313 6.0303 6.0303 7.0349 7.0349 7.5793 7.5793 8.4322 8.4322 10.1849 10.1849 10.3851 10.3851 10.4651 10.4651 11.8908 11.8908 12.4700 12.4700 k = 0.2145 0.5652-0.0000 ( 2820 PWs) bands (ev): 0.2890 0.2890 3.8948 3.8948 4.3037 4.3037 5.9932 5.9932 7.0031 7.0031 7.5511 7.5511 8.4114 8.4114 10.1379 10.1379 10.4405 10.4405 10.4959 10.4959 11.9089 11.9089 12.5228 12.5228 k = 0.2205 0.5809-0.0000 ( 2816 PWs) bands (ev): 0.3282 0.3282 3.9060 3.9060 4.2827 4.2827 5.9678 5.9678 6.9743 6.9743 7.5225 7.5225 8.3942 8.3942 10.0887 10.0887 10.4916 10.4916 10.5288 10.5288 11.9297 11.9297 12.5651 12.5651 k = 0.2264 0.5966-0.0000 ( 2824 PWs) bands (ev): 0.3639 0.3639 3.9070 3.9070 4.2684 4.2684 5.9551 5.9551 6.9485 6.9485 7.4937 7.4937 8.3805 8.3805 10.0389 10.0389 10.5235 10.5235 10.5773 10.5773 11.9513 11.9513 12.5961 12.5961 k = 0.2324 0.6123-0.0000 ( 2828 PWs) bands (ev): 0.3956 0.3956 3.8972 3.8972 4.2612 4.2612 5.9557 5.9557 6.9258 6.9258 7.4646 7.4646 8.3705 8.3705 9.9890 9.9890 10.5417 10.5417 10.6358 10.6358 11.9716 11.9716 12.6151 12.6151 k = 0.2383 0.6280-0.0000 ( 2830 PWs) bands (ev): 0.4230 0.4230 3.8768 3.8768 4.2613 4.2613 5.9696 5.9696 6.9061 6.9061 7.4353 7.4353 8.3639 8.3639 9.9392 9.9392 10.5542 10.5542 10.6966 10.6966 11.9882 11.9882 12.6219 12.6219 k = 0.2443 0.6437-0.0000 ( 2834 PWs) bands (ev): 0.4461 0.4461 3.8462 3.8462 4.2689 4.2689 5.9964 5.9964 6.8895 6.8895 7.4060 7.4060 8.3610 8.3610 9.8898 9.8898 10.5633 10.5633 10.7577 10.7577 11.9989 11.9989 12.6165 12.6165 k = 0.2503 0.6594-0.0000 ( 2834 PWs) bands (ev): 0.4646 0.4646 3.8061 3.8061 4.2841 4.2841 6.0355 6.0355 6.8760 6.8760 7.3768 7.3768 8.3616 8.3616 9.8409 9.8409 10.5698 10.5698 10.8184 10.8184 12.0016 12.0016 12.5992 12.5992 k = 0.2562 0.6751-0.0000 ( 2826 PWs) bands (ev): 0.4785 0.4785 3.7576 3.7576 4.3068 4.3068 6.0857 6.0857 6.8656 6.8656 7.3476 7.3476 8.3658 8.3658 9.7926 9.7926 10.5746 10.5746 10.8781 10.8781 11.9943 11.9943 12.5706 12.5706 k = 0.2622 0.6908-0.0000 ( 2818 PWs) bands (ev): 0.4877 0.4877 3.7019 3.7019 4.3372 4.3372 6.1460 6.1460 6.8582 6.8582 7.3186 7.3186 8.3736 8.3736 9.7450 9.7450 10.5780 10.5780 10.9364 10.9364 11.9761 11.9761 12.5316 12.5316 k = 0.2681 0.7065-0.0000 ( 2818 PWs) bands (ev): 0.4923 0.4923 3.6402 3.6402 4.3750 4.3750 6.2152 6.2152 6.8539 6.8539 7.2898 7.2898 8.3849 8.3849 9.6982 9.6982 10.5804 10.5804 10.9929 10.9929 11.9464 11.9464 12.4832 12.4832 k = 0.2741 0.7222-0.0000 ( 2804 PWs) bands (ev): 0.4924 0.4924 3.5736 3.5736 4.4201 4.4201 6.2921 6.2921 6.8526 6.8526 7.2614 7.2614 8.3997 8.3997 9.6523 9.6523 10.5822 10.5822 11.0472 11.0472 11.9060 11.9060 12.4263 12.4263 k = 0.2801 0.7379-0.0000 ( 2806 PWs) bands (ev): 0.4883 0.4883 3.5030 3.5030 4.4723 4.4723 6.3756 6.3756 6.8543 6.8543 7.2332 7.2332 8.4181 8.4181 9.6074 9.6074 10.5835 10.5835 11.0986 11.0986 11.8560 11.8560 12.3622 12.3622 k = 0.2860 0.7536-0.0000 ( 2806 PWs) bands (ev): 0.4800 0.4800 3.4295 3.4295 4.5312 4.5312 6.4649 6.4649 6.8589 6.8589 7.2054 7.2054 8.4399 8.4399 9.5635 9.5635 10.5844 10.5844 11.1467 11.1467 11.7982 11.7982 12.2921 12.2921 k = 0.2860 0.7536-0.0000 ( 2806 PWs) bands (ev): 0.4800 0.4800 3.4295 3.4295 4.5312 4.5312 6.4649 6.4649 6.8589 6.8589 7.2054 7.2054 8.4399 8.4399 9.5635 9.5635 10.5844 10.5844 11.1467 11.1467 11.7982 11.7982 12.2921 12.2921 k = 0.2692 0.7536-0.0000 ( 2811 PWs) bands (ev): 0.4831 0.4831 3.4542 3.4542 4.5139 4.5139 6.4301 6.4301 6.8574 6.8574 7.2132 7.2132 8.4307 8.4307 9.5794 9.5794 10.5882 10.5882 11.1321 11.1321 11.8181 11.8181 12.3209 12.3209 k = 0.2524 0.7536-0.0000 ( 2809 PWs) bands (ev): 0.4850 0.4850 3.4746 3.4746 4.5069 4.5069 6.3914 6.3914 6.8572 6.8572 7.2168 7.2168 8.4199 8.4199 9.5960 9.5960 10.6000 10.6000 11.1213 11.1213 11.8351 11.8351 12.3551 12.3551 k = 0.2355 0.7536-0.0000 ( 2809 PWs) bands (ev): 0.4861 0.4861 3.4899 3.4899 4.5107 4.5107 6.3491 6.3491 6.8581 6.8581 7.2163 7.2163 8.4077 8.4077 9.6126 9.6126 10.6193 10.6193 11.1146 11.1146 11.8503 11.8503 12.3939 12.3939 k = 0.2187 0.7536-0.0000 ( 2809 PWs) bands (ev): 0.4864 0.4864 3.4998 3.4998 4.5253 4.5253 6.3035 6.3035 6.8601 6.8601 7.2119 7.2119 8.3942 8.3942 9.6289 9.6289 10.6453 10.6453 11.1121 11.1121 11.8649 11.8649 12.4363 12.4363 k = 0.2019 0.7536-0.0000 ( 2811 PWs) bands (ev): 0.4861 0.4861 3.5045 3.5045 4.5506 4.5506 6.2547 6.2547 6.8631 6.8631 7.2042 7.2042 8.3795 8.3795 9.6445 9.6445 10.6771 10.6771 11.1136 11.1136 11.8797 11.8797 12.4811 12.4811 k = 0.1851 0.7536-0.0000 ( 2811 PWs) bands (ev): 0.4853 0.4853 3.5045 3.5045 4.5855 4.5855 6.2029 6.2029 6.8668 6.8668 7.1938 7.1938 8.3640 8.3640 9.6591 9.6591 10.7133 10.7133 11.1189 11.1189 11.8953 11.8953 12.5276 12.5276 k = 0.1682 0.7536-0.0000 ( 2815 PWs) bands (ev): 0.4842 0.4842 3.5008 3.5008 4.6289 4.6289 6.1482 6.1482 6.8711 6.8711 7.1815 7.1815 8.3481 8.3481 9.6725 9.6725 10.7528 10.7528 11.1276 11.1276 11.9121 11.9121 12.5747 12.5747 k = 0.1514 0.7536-0.0000 ( 2816 PWs) bands (ev): 0.4828 0.4828 3.4942 3.4942 4.6795 4.6795 6.0910 6.0910 6.8759 6.8759 7.1680 7.1680 8.3320 8.3320 9.6846 9.6846 10.7942 10.7942 11.1392 11.1392 11.9300 11.9300 12.6218 12.6218 k = 0.1346 0.7536-0.0000 ( 2814 PWs) bands (ev): 0.4813 0.4813 3.4859 3.4859 4.7358 4.7358 6.0314 6.0314 6.8809 6.8809 7.1541 7.1541 8.3162 8.3162 9.6953 9.6953 10.8359 10.8359 11.1531 11.1531 11.9487 11.9487 12.6680 12.6680 k = 0.1178 0.7536-0.0000 ( 2808 PWs) bands (ev): 0.4797 0.4797 3.4766 3.4766 4.7964 4.7964 5.9699 5.9699 6.8859 6.8859 7.1403 7.1403 8.3010 8.3010 9.7046 9.7046 10.8766 10.8766 11.1684 11.1684 11.9677 11.9677 12.7125 12.7125 k = 0.1009 0.7536-0.0000 ( 2811 PWs) bands (ev): 0.4782 0.4782 3.4672 3.4672 4.8597 4.8597 5.9073 5.9073 6.8908 6.8908 7.1274 7.1274 8.2868 8.2868 9.7125 9.7125 10.9150 10.9150 11.1845 11.1845 11.9864 11.9864 12.7542 12.7542 k = 0.0841 0.7536-0.0000 ( 2809 PWs) bands (ev): 0.4768 0.4768 3.4583 3.4583 4.9240 4.9240 5.8444 5.8444 6.8954 6.8954 7.1157 7.1157 8.2741 8.2741 9.7191 9.7191 10.9499 10.9499 11.2004 11.2004 12.0041 12.0041 12.7918 12.7918 k = 0.0673 0.7536-0.0000 ( 2805 PWs) bands (ev): 0.4756 0.4756 3.4504 3.4504 4.9873 4.9873 5.7830 5.7830 6.8994 6.8994 7.1056 7.1056 8.2632 8.2632 9.7244 9.7244 10.9801 10.9801 11.2151 11.2151 12.0199 12.0199 12.8075 12.8075 k = 0.0505 0.7536-0.0000 ( 2803 PWs) bands (ev): 0.4746 0.4746 3.4439 3.4439 5.0465 5.0465 5.7255 5.7255 6.9027 6.9027 7.0974 7.0974 8.2544 8.2544 9.7284 9.7284 11.0047 11.0047 11.2277 11.2277 12.0331 12.0331 12.7813 12.7814 k = 0.0336 0.7536-0.0000 ( 2801 PWs) bands (ev): 0.4738 0.4738 3.4391 3.4391 5.0974 5.0974 5.6761 5.6761 6.9051 6.9051 7.0915 7.0915 8.2479 8.2479 9.7313 9.7313 11.0228 11.0228 11.2375 11.2375 12.0431 12.0431 12.7607 12.7607 k = 0.0168 0.7536-0.0000 ( 2800 PWs) bands (ev): 0.4734 0.4734 3.4361 3.4361 5.1332 5.1332 5.6412 5.6412 6.9067 6.9067 7.0879 7.0879 8.2439 8.2439 9.7329 9.7329 11.0340 11.0340 11.2436 11.2436 12.0493 12.0493 12.7479 12.7479 k = 0.0000 0.7536-0.0000 ( 2800 PWs) bands (ev): 0.4732 0.4732 3.4351 3.4351 5.1465 5.1465 5.6283 5.6283 6.9072 6.9072 7.0866 7.0866 8.2425 8.2425 9.7335 9.7335 11.0377 11.0377 11.2457 11.2457 12.0514 12.0514 12.7435 12.7435 k = 0.0000 0.7536-0.0000 ( 2800 PWs) bands (ev): 0.4732 0.4732 3.4351 3.4351 5.1465 5.1465 5.6283 5.6283 6.9072 6.9072 7.0866 7.0866 8.2425 8.2425 9.7335 9.7335 11.0377 11.0377 11.2457 11.2457 12.0514 12.0514 12.7435 12.7435 k = 0.0000 0.7536 0.0168 ( 2802 PWs) bands (ev): 0.4740 0.4740 3.4345 3.4345 5.1463 5.1463 5.6301 5.6301 6.9074 6.9074 7.0850 7.0850 8.2428 8.2428 9.7308 9.7308 11.0380 11.0380 11.2455 11.2455 12.0510 12.0510 12.7479 12.7479 k = 0.0000 0.7536 0.0337 ( 2798 PWs) bands (ev): 0.4764 0.4764 3.4327 3.4327 5.1457 5.1457 5.6354 5.6354 6.9079 6.9079 7.0802 7.0802 8.2435 8.2435 9.7226 9.7226 11.0387 11.0387 11.2448 11.2448 12.0500 12.0500 12.7598 12.7598 k = 0.0000 0.7536 0.0505 ( 2798 PWs) bands (ev): 0.4804 0.4804 3.4297 3.4297 5.1449 5.1449 5.6443 5.6443 6.9087 6.9087 7.0722 7.0722 8.2445 8.2445 9.7091 9.7091 11.0402 11.0402 11.2438 11.2438 12.0489 12.0489 12.7762 12.7762 k = 0.0000 0.7536 0.0674 ( 2806 PWs) bands (ev): 0.4860 0.4860 3.4252 3.4252 5.1441 5.1441 5.6566 5.6566 6.9097 6.9097 7.0613 7.0613 8.2457 8.2457 9.6903 9.6903 11.0425 11.0425 11.2427 11.2427 12.0484 12.0484 12.7922 12.7922 k = 0.0000 0.7536 0.0842 ( 2808 PWs) bands (ev): 0.4932 0.4932 3.4193 3.4193 5.1436 5.1436 5.6724 5.6724 6.9108 6.9108 7.0478 7.0478 8.2469 8.2469 9.6664 9.6664 11.0461 11.0461 11.2416 11.2416 12.0492 12.0492 12.8040 12.8040 k = 0.0000 0.7536 0.1011 ( 2814 PWs) bands (ev): 0.5020 0.5020 3.4115 3.4115 5.1438 5.1438 5.6915 5.6915 6.9120 6.9120 7.0320 7.0320 8.2479 8.2479 9.6375 9.6375 11.0512 11.0512 11.2409 11.2409 12.0518 12.0518 12.8108 12.8108 k = 0.0000 0.7536 0.1179 ( 2816 PWs) bands (ev): 0.5123 0.5123 3.4018 3.4018 5.1451 5.1451 5.7137 5.7137 6.9130 6.9130 7.0142 7.0142 8.2483 8.2483 9.6040 9.6040 11.0582 11.0582 11.2408 11.2408 12.0569 12.0569 12.8142 12.8142 k = 0.0000 0.7536 0.1348 ( 2818 PWs) bands (ev): 0.5243 0.5243 3.3899 3.3899 5.1478 5.1478 5.7390 5.7390 6.9138 6.9138 6.9948 6.9948 8.2479 8.2479 9.5661 9.5661 11.0672 11.0672 11.2416 11.2416 12.0646 12.0646 12.8155 12.8155 k = 0.0000 0.7536 0.1516 ( 2816 PWs) bands (ev): 0.5378 0.5378 3.3755 3.3755 5.1526 5.1526 5.7672 5.7672 6.9141 6.9141 6.9744 6.9744 8.2465 8.2465 9.5242 9.5242 11.0786 11.0786 11.2436 11.2436 12.0750 12.0750 12.8159 12.8159 k = 0.0000 0.7536 0.1685 ( 2814 PWs) bands (ev): 0.5528 0.5528 3.3584 3.3584 5.1597 5.1597 5.7980 5.7980 6.9135 6.9135 6.9536 6.9536 8.2438 8.2438 9.4788 9.4788 11.0924 11.0924 11.2471 11.2471 12.0883 12.0883 12.8161 12.8161 k = 0.0000 0.7536 0.1853 ( 2814 PWs) bands (ev): 0.5694 0.5694 3.3385 3.3385 5.1696 5.1696 5.8312 5.8312 6.9106 6.9106 6.9342 6.9342 8.2397 8.2397 9.4303 9.4303 11.1088 11.1088 11.2524 11.2524 12.1044 12.1044 12.8165 12.8165 k = 0.0000 0.7536 0.2022 ( 2810 PWs) bands (ev): 0.5875 0.5875 3.3155 3.3155 5.1826 5.1826 5.8665 5.8665 6.9005 6.9005 6.9216 6.9216 8.2340 8.2340 9.3791 9.3791 11.1276 11.1276 11.2597 11.2597 12.1232 12.1232 12.8175 12.8175 k = 0.0000 0.7536 0.2190 ( 2812 PWs) bands (ev): 0.6072 0.6072 3.2894 3.2894 5.1990 5.1990 5.9036 5.9036 6.8826 6.8826 6.9166 6.9166 8.2265 8.2265 9.3257 9.3257 11.1490 11.1490 11.2693 11.2693 12.1445 12.1445 12.8194 12.8194 k = 0.0000 0.7536 0.2358 ( 2808 PWs) bands (ev): 0.6284 0.6284 3.2601 3.2601 5.2191 5.2191 5.9419 5.9419 6.8633 6.8633 6.9134 6.9134 8.2173 8.2173 9.2705 9.2705 11.1728 11.1728 11.2813 11.2813 12.1682 12.1682 12.8224 12.8224 k = 0.0000 0.7536 0.2527 ( 2810 PWs) bands (ev): 0.6511 0.6511 3.2275 3.2275 5.2430 5.2430 5.9809 5.9809 6.8451 6.8451 6.9100 6.9100 8.2062 8.2062 9.2140 9.2140 11.1989 11.1989 11.2957 11.2957 12.1941 12.1941 12.8267 12.8267 k = 0.0000 0.7536 0.2695 ( 2810 PWs) bands (ev): 0.6752 0.6752 3.1919 3.1919 5.2706 5.2706 6.0200 6.0200 6.8289 6.8289 6.9062 6.9062 8.1933 8.1933 9.1566 9.1566 11.2271 11.2271 11.3127 11.3127 12.2222 12.2222 12.8325 12.8325 k = 0.0000 0.7536 0.2864 ( 2812 PWs) bands (ev): 0.7009 0.7009 3.1532 3.1532 5.3020 5.3020 6.0585 6.0585 6.8156 6.8156 6.9018 6.9018 8.1787 8.1787 9.0987 9.0987 11.2573 11.2573 11.3324 11.3324 12.2521 12.2521 12.8399 12.8399 k = 0.0000 0.7536 0.3032 ( 2812 PWs) bands (ev): 0.7280 0.7280 3.1116 3.1116 5.3371 5.3371 6.0955 6.0955 6.8057 6.8057 6.8969 6.8969 8.1625 8.1625 9.0406 9.0406 11.2893 11.2893 11.3547 11.3547 12.2839 12.2839 12.8490 12.8490 k = 0.0000 0.7536 0.3201 ( 2810 PWs) bands (ev): 0.7565 0.7565 3.0674 3.0674 5.3757 5.3757 6.1301 6.1301 6.8001 6.8001 6.8918 6.8918 8.1448 8.1448 8.9827 8.9827 11.3228 11.3228 11.3796 11.3796 12.3173 12.3173 12.8598 12.8598 k = 0.0000 0.7536 0.3369 ( 2820 PWs) bands (ev): 0.7864 0.7864 3.0206 3.0206 5.4176 5.4176 6.1612 6.1612 6.7992 6.7992 6.8867 6.8867 8.1258 8.1258 8.9253 8.9253 11.3576 11.3576 11.4070 11.4070 12.3522 12.3522 12.8724 12.8724 k = 0.0000 0.7536 0.3538 ( 2818 PWs) bands (ev): 0.8178 0.8178 2.9716 2.9716 5.4625 5.4625 6.1882 6.1882 6.8030 6.8030 6.8825 6.8825 8.1056 8.1056 8.8686 8.8686 11.3935 11.3935 11.4369 11.4369 12.3884 12.3884 12.8868 12.8868 k = 0.0000 0.7536 0.3706 ( 2822 PWs) bands (ev): 0.8505 0.8505 2.9205 2.9205 5.5100 5.5100 6.2102 6.2102 6.8103 6.8103 6.8808 6.8808 8.0846 8.0846 8.8128 8.8128 11.4303 11.4303 11.4690 11.4690 12.4260 12.4260 12.9031 12.9031 k = 0.0000 0.7536 0.3875 ( 2826 PWs) bands (ev): 0.8846 0.8846 2.8677 2.8677 5.5598 5.5598 6.2273 6.2273 6.8178 6.8178 6.8849 6.8849 8.0628 8.0628 8.7583 8.7583 11.4676 11.4676 11.5032 11.5032 12.4648 12.4648 12.9211 12.9211 k = 0.0000 0.7536 0.4043 ( 2824 PWs) bands (ev): 0.9201 0.9201 2.8132 2.8132 5.6115 5.6115 6.2395 6.2395 6.8214 6.8214 6.8985 6.8985 8.0408 8.0408 8.7051 8.7051 11.5055 11.5055 11.5391 11.5391 12.5047 12.5047 12.9409 12.9409 k = 0.0000 0.7536 0.4211 ( 2824 PWs) bands (ev): 0.9569 0.9569 2.7575 2.7575 5.6647 5.6647 6.2475 6.2475 6.8202 6.8202 6.9218 6.9218 8.0187 8.0187 8.6534 8.6534 11.5438 11.5438 11.5764 11.5764 12.5457 12.5457 12.9624 12.9624 k = 0.0000 0.7536 0.4380 ( 2824 PWs) bands (ev): 0.9949 0.9949 2.7005 2.7005 5.7187 5.7187 6.2520 6.2520 6.8162 6.8162 6.9516 6.9516 7.9969 7.9969 8.6034 8.6034 11.5824 11.5824 11.6146 11.6146 12.5876 12.5876 12.9855 12.9856 k = 0.0000 0.7536 0.4548 ( 2828 PWs) bands (ev): 1.0343 1.0343 2.6427 2.6427 5.7731 5.7731 6.2538 6.2538 6.8114 6.8114 6.9850 6.9850 7.9759 7.9759 8.5551 8.5551 11.6212 11.6212 11.6533 11.6533 12.6304 12.6304 13.0102 13.0102 k = 0.0000 0.7536 0.4717 ( 2828 PWs) bands (ev): 1.0749 1.0749 2.5841 2.5841 5.8272 5.8272 6.2537 6.2537 6.8068 6.8068 7.0197 7.0197 7.9562 7.9562 8.5086 8.5086 11.6600 11.6600 11.6919 11.6919 12.6739 12.6739 13.0364 13.0364 k = 0.0000 0.7536 0.4885 ( 2834 PWs) bands (ev): 1.1167 1.1167 2.5249 2.5249 5.8803 5.8803 6.2524 6.2524 6.8033 6.8033 7.0539 7.0539 7.9382 7.9382 8.4640 8.4640 11.6986 11.6986 11.7301 11.7301 12.7182 12.7182 13.0638 13.0638 k = 0.0000 0.7536 0.5054 ( 2836 PWs) bands (ev): 1.1598 1.1598 2.4652 2.4652 5.9318 5.9318 6.2504 6.2504 6.8015 6.8015 7.0860 7.0860 7.9227 7.9227 8.4213 8.4213 11.7368 11.7368 11.7675 11.7675 12.7630 12.7630 13.0925 13.0925 k = 0.0000 0.7536 0.5222 ( 2836 PWs) bands (ev): 1.2040 1.2040 2.4054 2.4054 5.9808 5.9808 6.2481 6.2481 6.8022 6.8022 7.1146 7.1146 7.9101 7.9101 8.3804 8.3804 11.7742 11.7742 11.8037 11.8037 12.8083 12.8083 13.1222 13.1222 k = 0.0000 0.7536 0.5391 ( 2838 PWs) bands (ev): 1.2494 1.2494 2.3453 2.3453 6.0265 6.0265 6.2459 6.2459 6.8060 6.8060 7.1383 7.1383 7.9013 7.9013 8.3414 8.3414 11.8104 11.8104 11.8383 11.8383 12.8539 12.8539 13.1528 13.1528 k = 0.0000 0.7536 0.5559 ( 2836 PWs) bands (ev): 1.2960 1.2960 2.2853 2.2853 6.0682 6.0682 6.2439 6.2439 6.8133 6.8133 7.1562 7.1562 7.8967 7.8967 8.3041 8.3041 11.8451 11.8451 11.8709 11.8709 12.8997 12.8997 13.1839 13.1839 k = 0.0000 0.7536 0.5728 ( 2836 PWs) bands (ev): 1.3436 1.3436 2.2254 2.2254 6.1052 6.1052 6.2423 6.2423 6.8248 6.8248 7.1675 7.1675 7.8967 7.8967 8.2685 8.2685 11.8778 11.8778 11.9012 11.9012 12.9453 12.9453 13.2154 13.2154 k = 0.0000 0.7536 0.5896 ( 2840 PWs) bands (ev): 1.3923 1.3923 2.1657 2.1657 6.1370 6.1370 6.2411 6.2411 6.8406 6.8406 7.1717 7.1717 7.9015 7.9015 8.2345 8.2345 11.9081 11.9081 11.9288 11.9288 12.9907 12.9907 13.2468 13.2468 k = 0.0000 0.7536 0.6065 ( 2838 PWs) bands (ev): 1.4420 1.4420 2.1063 2.1063 6.1635 6.1635 6.2403 6.2403 6.8609 6.8609 7.1688 7.1688 7.9108 7.9108 8.2019 8.2019 11.9356 11.9356 11.9534 11.9534 13.0355 13.0355 13.2775 13.2775 k = 0.0000 0.7536 0.6233 ( 2840 PWs) bands (ev): 1.4928 1.4928 2.0472 2.0472 6.1847 6.1847 6.2398 6.2398 6.8851 6.8851 7.1593 7.1593 7.9241 7.9241 8.1707 8.1707 11.9598 11.9598 11.9746 11.9746 13.0795 13.0795 13.3063 13.3063 k = 0.0000 0.7536 0.6401 ( 2842 PWs) bands (ev): 1.5445 1.5445 1.9887 1.9887 6.2012 6.2012 6.2394 6.2394 6.9128 6.9128 7.1438 7.1438 7.9410 7.9410 8.1406 8.1406 11.9804 11.9804 11.9922 11.9922 13.1224 13.1224 13.3291 13.3292 k = 0.0000 0.7536 0.6570 ( 2840 PWs) bands (ev): 1.5972 1.5972 1.9307 1.9307 6.2136 6.2136 6.2389 6.2389 6.9430 6.9430 7.1231 7.1231 7.9606 7.9606 8.1117 8.1117 11.9971 11.9971 12.0059 12.0059 13.1639 13.1639 13.3342 13.3342 k = 0.0000 0.7536 0.6738 ( 2848 PWs) bands (ev): 1.6508 1.6508 1.8733 1.8733 6.2227 6.2227 6.2380 6.2380 6.9748 6.9748 7.0982 7.0982 7.9824 7.9824 8.0837 8.0837 12.0096 12.0096 12.0154 12.0154 13.2036 13.2036 13.3236 13.3236 k = 0.0000 0.7536 0.6907 ( 2852 PWs) bands (ev): 1.7052 1.7052 1.8165 1.8165 6.2290 6.2290 6.2363 6.2363 7.0073 7.0073 7.0699 7.0699 8.0059 8.0059 8.0568 8.0568 12.0177 12.0177 12.0206 12.0206 13.2408 13.2408 13.3028 13.3028 k = 0.0000 0.7536 0.7075 ( 2852 PWs) bands (ev): 1.7605 1.7605 1.7605 1.7605 6.2334 6.2334 6.2334 6.2334 7.0393 7.0393 7.0393 7.0393 8.0308 8.0308 8.0308 8.0308 12.0214 12.0214 12.0214 12.0214 13.2745 13.2745 13.2745 13.2745 k = 0.0000 0.7536 0.7075 ( 2852 PWs) bands (ev): 1.7605 1.7605 1.7605 1.7605 6.2334 6.2334 6.2334 6.2334 7.0393 7.0393 7.0393 7.0393 8.0308 8.0308 8.0308 8.0308 12.0214 12.0214 12.0214 12.0214 13.2745 13.2745 13.2745 13.2745 k = 0.0168 0.7536 0.7075 ( 2850 PWs) bands (ev): 1.7601 1.7601 1.7617 1.7617 6.2299 6.2299 6.2304 6.2304 7.0373 7.0373 7.0448 7.0448 8.0311 8.0311 8.0346 8.0346 12.0144 12.0144 12.0168 12.0168 13.2736 13.2736 13.2767 13.2767 k = 0.0336 0.7536 0.7075 ( 2844 PWs) bands (ev): 1.7605 1.7605 1.7637 1.7637 6.2201 6.2201 6.2210 6.2210 7.0389 7.0389 7.0536 7.0536 8.0357 8.0357 8.0424 8.0424 11.9960 11.9960 12.0006 12.0006 13.2742 13.2742 13.2802 13.2802 k = 0.0505 0.7536 0.7075 ( 2844 PWs) bands (ev): 1.7617 1.7617 1.7665 1.7665 6.2045 6.2045 6.2056 6.2056 7.0437 7.0437 7.0652 7.0652 8.0444 8.0444 8.0542 8.0542 11.9669 11.9669 11.9734 11.9734 13.2765 13.2765 13.2850 13.2850 k = 0.0673 0.7536 0.7075 ( 2842 PWs) bands (ev): 1.7637 1.7637 1.7701 1.7701 6.1841 6.1841 6.1850 6.1850 7.0511 7.0511 7.0787 7.0787 8.0570 8.0570 8.0695 8.0695 11.9282 11.9282 11.9360 11.9360 13.2808 13.2808 13.2910 13.2910 k = 0.0841 0.7536 0.7075 ( 2842 PWs) bands (ev): 1.7664 1.7664 1.7743 1.7743 6.1596 6.1596 6.1601 6.1601 7.0606 7.0606 7.0934 7.0934 8.0733 8.0733 8.0882 8.0882 11.8811 11.8811 11.8898 11.8898 13.2872 13.2872 13.2982 13.2982 k = 0.1009 0.7536 0.7075 ( 2840 PWs) bands (ev): 1.7699 1.7699 1.7792 1.7792 6.1317 6.1317 6.1320 6.1320 7.0713 7.0713 7.1087 7.1087 8.0930 8.0930 8.1099 8.1099 11.8270 11.8270 11.8361 11.8361 13.2955 13.2955 13.3062 13.3062 k = 0.1178 0.7536 0.7075 ( 2842 PWs) bands (ev): 1.7739 1.7739 1.7846 1.7846 6.1009 6.1009 6.1021 6.1021 7.0828 7.0828 7.1238 7.1238 8.1155 8.1155 8.1340 8.1340 11.7676 11.7676 11.7766 11.7766 13.3051 13.3051 13.3141 13.3141 k = 0.1346 0.7536 0.7075 ( 2832 PWs) bands (ev): 1.7784 1.7784 1.7905 1.7905 6.0686 6.0686 6.0709 6.0709 7.0944 7.0944 7.1384 7.1384 8.1405 8.1405 8.1599 8.1599 11.7045 11.7045 11.7130 11.7130 13.3144 13.3144 13.3208 13.3208 k = 0.1514 0.7536 0.7075 ( 2836 PWs) bands (ev): 1.7834 1.7834 1.7968 1.7968 6.0355 6.0355 6.0389 6.0389 7.1058 7.1058 7.1520 7.1520 8.1671 8.1671 8.1871 8.1871 11.6391 11.6391 11.6469 11.6469 13.3214 13.3214 13.3253 13.3253 k = 0.1682 0.7536 0.7075 ( 2838 PWs) bands (ev): 1.7888 1.7888 1.8033 1.8033 6.0023 6.0023 6.0068 6.0068 7.1167 7.1167 7.1646 7.1646 8.1947 8.1947 8.2149 8.2149 11.5732 11.5732 11.5801 11.5801 13.3245 13.3245 13.3271 13.3271 k = 0.1851 0.7536 0.7075 ( 2840 PWs) bands (ev): 1.7944 1.7944 1.8099 1.8099 5.9697 5.9697 5.9753 5.9753 7.1268 7.1268 7.1759 7.1759 8.2224 8.2224 8.2426 8.2426 11.5080 11.5080 11.5139 11.5139 13.3239 13.3239 13.3265 13.3265 k = 0.2019 0.7536 0.7075 ( 2838 PWs) bands (ev): 1.8001 1.8001 1.8166 1.8166 5.9382 5.9382 5.9448 5.9448 7.1361 7.1361 7.1860 7.1860 8.2496 8.2496 8.2694 8.2694 11.4449 11.4449 11.4499 11.4499 13.3211 13.3211 13.3243 13.3243 k = 0.2187 0.7536 0.7075 ( 2836 PWs) bands (ev): 1.8058 1.8058 1.8231 1.8231 5.9083 5.9083 5.9157 5.9157 7.1445 7.1445 7.1948 7.1948 8.2753 8.2753 8.2946 8.2946 11.3853 11.3853 11.3893 11.3893 13.3171 13.3171 13.3209 13.3209 k = 0.2355 0.7536 0.7075 ( 2840 PWs) bands (ev): 1.8114 1.8114 1.8294 1.8294 5.8803 5.8803 5.8884 5.8884 7.1520 7.1520 7.2024 7.2024 8.2988 8.2988 8.3174 8.3174 11.3301 11.3301 11.3332 11.3332 13.3124 13.3124 13.3170 13.3170 k = 0.2524 0.7536 0.7075 ( 2832 PWs) bands (ev): 1.8168 1.8168 1.8353 1.8353 5.8548 5.8548 5.8634 5.8634 7.1586 7.1586 7.2090 7.2090 8.3193 8.3193 8.3371 8.3371 11.2804 11.2804 11.2828 11.2828 13.3074 13.3074 13.3127 13.3127 k = 0.2692 0.7536 0.7075 ( 2834 PWs) bands (ev): 1.8218 1.8218 1.8407 1.8407 5.8319 5.8319 5.8408 5.8408 7.1643 7.1643 7.2145 7.2145 8.3361 8.3361 8.3532 8.3532 11.2371 11.2371 11.2389 11.2389 13.3024 13.3024 13.3082 13.3082 k = 0.2860 0.7536 0.7075 ( 2828 PWs) bands (ev): 1.8262 1.8262 1.8454 1.8454 5.8120 5.8120 5.8210 5.8210 7.1693 7.1693 7.2190 7.2190 8.3487 8.3487 8.3650 8.3650 11.2008 11.2008 11.2022 11.2022 13.2975 13.2975 13.3037 13.3037 k = 0.2860 0.7536 0.7075 ( 2828 PWs) bands (ev): 1.8262 1.8262 1.8454 1.8454 5.8120 5.8120 5.8210 5.8210 7.1693 7.1693 7.2190 7.2190 8.3487 8.3487 8.3650 8.3650 11.2008 11.2008 11.2022 11.2022 13.2975 13.2975 13.3037 13.3037 k = 0.2801 0.7379 0.7075 ( 2840 PWs) bands (ev): 1.8145 1.8145 1.8331 1.8331 5.8633 5.8633 5.8724 5.8724 7.1558 7.1558 7.2067 7.2067 8.3214 8.3214 8.3398 8.3398 11.2917 11.2917 11.2941 11.2941 13.3104 13.3104 13.3153 13.3153 k = 0.2741 0.7222 0.7075 ( 2836 PWs) bands (ev): 1.8027 1.8027 1.8208 1.8208 5.9138 5.9138 5.9233 5.9233 7.1410 7.1410 7.1928 7.1928 8.2973 8.2973 8.3178 8.3178 11.3811 11.3811 11.3845 11.3845 13.3184 13.3184 13.3212 13.3212 k = 0.2681 0.7065 0.7075 ( 2832 PWs) bands (ev): 1.7909 1.7909 1.8085 1.8085 5.9634 5.9634 5.9733 5.9733 7.1249 7.1249 7.1773 7.1773 8.2762 8.2762 8.2987 8.2987 11.4687 11.4687 11.4732 11.4732 13.2745 13.2745 13.2902 13.2902 k = 0.2622 0.6908 0.7075 ( 2832 PWs) bands (ev): 1.7792 1.7792 1.7963 1.7963 6.0119 6.0119 6.0225 6.0225 7.1077 7.1077 7.1605 7.1605 8.2577 8.2577 8.2821 8.2821 11.5541 11.5541 11.5597 11.5597 13.1673 13.1673 13.1926 13.1927 k = 0.2562 0.6751 0.7075 ( 2840 PWs) bands (ev): 1.7676 1.7676 1.7841 1.7841 6.0591 6.0591 6.0705 6.0705 7.0895 7.0895 7.1423 7.1423 8.2414 8.2414 8.2677 8.2677 11.6368 11.6368 11.6436 11.6436 13.0584 13.0584 13.0846 13.0846 k = 0.2503 0.6594 0.7075 ( 2832 PWs) bands (ev): 1.7561 1.7561 1.7721 1.7721 6.1049 6.1049 6.1173 6.1173 7.0706 7.0706 7.1231 7.1231 8.2267 8.2267 8.2549 8.2549 11.7164 11.7164 11.7244 11.7244 12.9546 12.9546 12.9802 12.9802 k = 0.2443 0.6437 0.7075 ( 2828 PWs) bands (ev): 1.7448 1.7448 1.7601 1.7601 6.1490 6.1490 6.1627 6.1627 7.0512 7.0512 7.1030 7.1030 8.2132 8.2132 8.2432 8.2432 11.7923 11.7923 11.8016 11.8016 12.8578 12.8578 12.8823 12.8823 k = 0.2383 0.6280 0.7075 ( 2828 PWs) bands (ev): 1.7336 1.7336 1.7483 1.7483 6.1914 6.1914 6.2065 6.2065 7.0317 7.0317 7.0824 7.0824 8.2003 8.2003 8.2321 8.2321 11.8641 11.8641 11.8746 11.8746 12.7691 12.7691 12.7922 12.7922 k = 0.2324 0.6123 0.7075 ( 2828 PWs) bands (ev): 1.7226 1.7226 1.7367 1.7367 6.2316 6.2316 6.2485 6.2485 7.0123 7.0123 7.0615 7.0615 8.1876 8.1876 8.2211 8.2211 11.9313 11.9313 11.9429 11.9429 12.6893 12.6893 12.7110 12.7110 k = 0.2264 0.5966 0.7075 ( 2820 PWs) bands (ev): 1.7117 1.7117 1.7252 1.7252 6.2696 6.2696 6.2885 6.2885 6.9934 6.9934 7.0407 7.0407 8.1746 8.1746 8.2096 8.2096 11.9931 11.9931 12.0056 12.0056 12.6195 12.6195 12.6396 12.6396 k = 0.2205 0.5809 0.7075 ( 2820 PWs) bands (ev): 1.7011 1.7011 1.7139 1.7139 6.3050 6.3050 6.3263 6.3263 6.9755 6.9755 7.0203 7.0203 8.1609 8.1609 8.1973 8.1973 12.0490 12.0490 12.0619 12.0619 12.5609 12.5609 12.5790 12.5790 k = 0.2145 0.5652 0.7075 ( 2820 PWs) bands (ev): 1.6906 1.6906 1.7028 1.7028 6.3375 6.3375 6.3616 6.3616 6.9590 6.9590 7.0008 7.0008 8.1460 8.1460 8.1838 8.1838 12.0980 12.0980 12.1107 12.1107 12.5147 12.5147 12.5301 12.5301 k = 0.2086 0.5495 0.7075 ( 2824 PWs) bands (ev): 1.6803 1.6803 1.6919 1.6919 6.3667 6.3667 6.3941 6.3941 6.9444 6.9444 6.9826 6.9826 8.1297 8.1297 8.1687 8.1687 12.1394 12.1394 12.1506 12.1506 12.4826 12.4826 12.4943 12.4943 k = 0.2026 0.5338 0.7075 ( 2824 PWs) bands (ev): 1.6702 1.6702 1.6811 1.6811 6.3921 6.3921 6.4232 6.4232 6.9322 6.9322 6.9663 6.9663 8.1119 8.1119 8.1518 8.1518 12.1724 12.1724 12.1807 12.1807 12.4655 12.4655 12.4722 12.4722 k = 0.1966 0.5181 0.7075 ( 2822 PWs) bands (ev): 1.6602 1.6602 1.6706 1.6706 6.4134 6.4134 6.4485 6.4485 6.9230 6.9230 6.9524 6.9524 8.0923 8.0923 8.1330 8.1330 12.1975 12.1975 12.2015 12.2015 12.4631 12.4631 12.4637 12.4637 k = 0.1907 0.5024 0.7075 ( 2822 PWs) bands (ev): 1.6504 1.6504 1.6602 1.6602 6.4301 6.4301 6.4695 6.4695 6.9173 6.9173 6.9416 6.9416 8.0709 8.0709 8.1123 8.1123 12.2162 12.2162 12.2168 12.2168 12.4668 12.4668 12.4724 12.4724 k = 0.1847 0.4867 0.7075 ( 2830 PWs) bands (ev): 1.6408 1.6408 1.6499 1.6499 6.4419 6.4419 6.4855 6.4855 6.9154 6.9154 6.9345 6.9345 8.0479 8.0479 8.0896 8.0896 12.2289 12.2289 12.2336 12.2336 12.4781 12.4781 12.4893 12.4893 k = 0.1788 0.4710 0.7075 ( 2834 PWs) bands (ev): 1.6314 1.6314 1.6398 1.6398 6.4487 6.4487 6.4963 6.4963 6.9176 6.9176 6.9316 6.9316 8.0233 8.0233 8.0651 8.0651 12.2434 12.2434 12.2515 12.2515 12.4942 12.4942 12.5100 12.5100 k = 0.1728 0.4553 0.7075 ( 2838 PWs) bands (ev): 1.6221 1.6221 1.6299 1.6299 6.4507 6.4507 6.5015 6.5015 6.9236 6.9236 6.9331 6.9331 7.9974 7.9974 8.0391 8.0391 12.2620 12.2620 12.2730 12.2730 12.5125 12.5125 12.5322 12.5322 k = 0.1668 0.4396 0.7075 ( 2830 PWs) bands (ev): 1.6129 1.6129 1.6202 1.6202 6.4481 6.4481 6.5013 6.5013 6.9332 6.9332 6.9389 6.9389 7.9704 7.9704 8.0117 8.0117 12.2859 12.2859 12.2995 12.2995 12.5313 12.5313 12.5544 12.5544 k = 0.1609 0.4239 0.7075 ( 2830 PWs) bands (ev): 1.6039 1.6039 1.6106 1.6106 6.4417 6.4417 6.4962 6.4962 6.9459 6.9459 6.9486 6.9486 7.9427 7.9427 7.9834 7.9834 12.3156 12.3156 12.3319 12.3319 12.5499 12.5499 12.5762 12.5762 k = 0.1549 0.4082 0.7075 ( 2818 PWs) bands (ev): 1.5950 1.5950 1.6011 1.6011 6.4319 6.4319 6.4869 6.4869 6.9611 6.9611 6.9616 6.9616 7.9146 7.9146 7.9545 7.9545 12.3510 12.3510 12.3701 12.3701 12.5679 12.5679 12.5973 12.5973 k = 0.1490 0.3925 0.7075 ( 2822 PWs) bands (ev): 1.5862 1.5862 1.5918 1.5918 6.4193 6.4193 6.4739 6.4739 6.9771 6.9771 6.9781 6.9781 7.8865 7.8865 7.9252 7.9252 12.3915 12.3915 12.4140 12.4140 12.5852 12.5852 12.6180 12.6180 k = 0.1430 0.3768 0.7075 ( 2814 PWs) bands (ev): 1.5776 1.5776 1.5826 1.5826 6.4046 6.4046 6.4580 6.4580 6.9944 6.9944 6.9965 6.9965 7.8588 7.8588 7.8962 7.8962 12.4363 12.4363 12.4628 12.4628 12.6023 12.6023 12.6388 12.6388 k = 0.1370 0.3611 0.7075 ( 2814 PWs) bands (ev): 1.5691 1.5691 1.5735 1.5735 6.3881 6.3881 6.4399 6.4399 7.0131 7.0131 7.0158 7.0158 7.8317 7.8317 7.8676 7.8676 12.4838 12.4838 12.5149 12.5149 12.6201 12.6201 12.6607 12.6607 k = 0.1311 0.3454 0.7075 ( 2814 PWs) bands (ev): 1.5607 1.5607 1.5647 1.5647 6.3703 6.3703 6.4201 6.4201 7.0325 7.0325 7.0356 7.0356 7.8056 7.8056 7.8398 7.8398 12.5317 12.5317 12.5666 12.5666 12.6421 12.6421 12.6857 12.6857 k = 0.1251 0.3297 0.7075 ( 2810 PWs) bands (ev): 1.5524 1.5524 1.5560 1.5560 6.3515 6.3515 6.3989 6.3989 7.0522 7.0522 7.0555 7.0555 7.7808 7.7808 7.8131 7.8131 12.5762 12.5762 12.6079 12.6079 12.6774 12.6774 12.7167 12.7167 k = 0.1192 0.3140 0.7075 ( 2818 PWs) bands (ev): 1.5443 1.5443 1.5474 1.5474 6.3319 6.3319 6.3768 6.3768 7.0721 7.0721 7.0754 7.0754 7.7575 7.7575 7.7878 7.7878 12.6136 12.6136 12.6330 12.6330 12.7312 12.7312 12.7566 12.7566 k = 0.1132 0.2983 0.7075 ( 2822 PWs) bands (ev): 1.5364 1.5364 1.5391 1.5391 6.3119 6.3119 6.3541 6.3541 7.0917 7.0917 7.0950 7.0950 7.7358 7.7358 7.7641 7.7641 12.6425 12.6425 12.6499 12.6499 12.7943 12.7943 12.8056 12.8056 k = 0.1073 0.2826 0.7075 ( 2826 PWs) bands (ev): 1.5286 1.5286 1.5309 1.5309 6.2915 6.2915 6.3310 6.3310 7.1110 7.1110 7.1142 7.1142 7.7159 7.7159 7.7422 7.7422 12.6639 12.6639 12.6649 12.6649 12.8599 12.8599 12.8601 12.8601 k = 0.1013 0.2669 0.7075 ( 2816 PWs) bands (ev): 1.5211 1.5211 1.5230 1.5230 6.2711 6.2711 6.3078 6.3078 7.1297 7.1297 7.1327 7.1327 7.6979 7.6979 7.7221 7.7221 12.6768 12.6768 12.6832 12.6832 12.9155 12.9155 12.9236 12.9236 k = 0.0953 0.2512 0.7075 ( 2820 PWs) bands (ev): 1.5137 1.5137 1.5153 1.5153 6.2508 6.2508 6.2847 6.2847 7.1477 7.1477 7.1506 7.1506 7.6818 7.6818 7.7040 7.7040 12.6890 12.6890 12.6991 12.6991 12.9666 12.9666 12.9809 12.9809 k = 0.0894 0.2355 0.7075 ( 2820 PWs) bands (ev): 1.5066 1.5066 1.5079 1.5079 6.2308 6.2308 6.2618 6.2618 7.1649 7.1649 7.1676 7.1676 7.6676 7.6676 7.6877 7.6877 12.7011 12.7011 12.7136 12.7136 13.0087 13.0087 13.0261 13.0261 k = 0.0834 0.2198 0.7075 ( 2820 PWs) bands (ev): 1.4998 1.4998 1.5008 1.5008 6.2112 6.2112 6.2395 6.2395 7.1813 7.1813 7.1838 7.1838 7.6552 7.6552 7.6734 7.6734 12.7132 12.7132 12.7273 12.7273 13.0380 13.0380 13.0545 13.0545 k = 0.0775 0.2041 0.7075 ( 2816 PWs) bands (ev): 1.4932 1.4932 1.4940 1.4940 6.1922 6.1922 6.2179 6.2179 7.1967 7.1967 7.1990 7.1990 7.6446 7.6446 7.6609 7.6609 12.7253 12.7253 12.7405 12.7405 13.0539 13.0539 13.0667 13.0667 k = 0.0715 0.1884 0.7075 ( 2816 PWs) bands (ev): 1.4870 1.4870 1.4876 1.4876 6.1739 6.1739 6.1971 6.1971 7.2112 7.2112 7.2132 7.2132 7.6357 7.6357 7.6502 7.6502 12.7376 12.7376 12.7532 12.7532 13.0589 13.0589 13.0673 13.0673 k = 0.0655 0.1727 0.7075 ( 2814 PWs) bands (ev): 1.4811 1.4811 1.4815 1.4815 6.1566 6.1566 6.1773 6.1773 7.2246 7.2246 7.2264 7.2264 7.6282 7.6282 7.6411 7.6411 12.7501 12.7501 12.7658 12.7658 13.0565 13.0565 13.0611 13.0611 k = 0.0596 0.1570 0.7075 ( 2830 PWs) bands (ev): 1.4756 1.4756 1.4759 1.4759 6.1403 6.1403 6.1587 6.1587 7.2370 7.2370 7.2386 7.2386 7.6221 7.6221 7.6334 7.6334 12.7627 12.7627 12.7781 12.7781 13.0495 13.0495 13.0511 13.0511 k = 0.0536 0.1413 0.7075 ( 2830 PWs) bands (ev): 1.4705 1.4705 1.4707 1.4707 6.1252 6.1252 6.1413 6.1413 7.2483 7.2483 7.2496 7.2496 7.6172 7.6172 7.6271 7.6271 12.7754 12.7754 12.7902 12.7902 13.0391 13.0391 13.0397 13.0397 k = 0.0477 0.1256 0.7075 ( 2834 PWs) bands (ev): 1.4659 1.4659 1.4659 1.4659 6.1114 6.1114 6.1254 6.1254 7.2584 7.2584 7.2596 7.2596 7.6134 7.6134 7.6219 7.6219 12.7882 12.7882 12.8021 12.8021 13.0264 13.0264 13.0284 13.0284 k = 0.0417 0.1099 0.7075 ( 2838 PWs) bands (ev): 1.4617 1.4617 1.4617 1.4617 6.0990 6.0990 6.1111 6.1111 7.2675 7.2675 7.2684 7.2684 7.6104 7.6104 7.6176 7.6176 12.8009 12.8009 12.8136 12.8136 13.0134 13.0134 13.0164 13.0164 k = 0.0358 0.0942 0.7075 ( 2842 PWs) bands (ev): 1.4580 1.4580 1.4580 1.4580 6.0882 6.0882 6.0983 6.0983 7.2754 7.2754 7.2762 7.2762 7.6082 7.6082 7.6143 7.6143 12.8135 12.8135 12.8248 12.8248 13.0007 13.0007 13.0042 13.0042 k = 0.0298 0.0785 0.7075 ( 2838 PWs) bands (ev): 1.4548 1.4548 1.4548 1.4548 6.0790 6.0790 6.0873 6.0873 7.2821 7.2821 7.2827 7.2827 7.6067 7.6067 7.6116 7.6116 12.8256 12.8256 12.8353 12.8353 12.9887 12.9887 12.9922 12.9922 k = 0.0238 0.0628 0.7075 ( 2838 PWs) bands (ev): 1.4522 1.4522 1.4522 1.4522 6.0715 6.0715 6.0780 6.0780 7.2876 7.2876 7.2881 7.2881 7.6056 7.6056 7.6095 7.6095 12.8372 12.8372 12.8451 12.8451 12.9775 12.9775 12.9808 12.9808 k = 0.0179 0.0471 0.7075 ( 2846 PWs) bands (ev): 1.4501 1.4501 1.4501 1.4501 6.0657 6.0657 6.0706 6.0706 7.2920 7.2920 7.2923 7.2923 7.6050 7.6050 7.6079 7.6079 12.8477 12.8477 12.8537 12.8537 12.9678 12.9678 12.9705 12.9705 k = 0.0119 0.0314 0.7075 ( 2846 PWs) bands (ev): 1.4486 1.4486 1.4487 1.4487 6.0618 6.0618 6.0650 6.0650 7.2951 7.2951 7.2953 7.2953 7.6047 7.6047 7.6066 7.6066 12.8566 12.8566 12.8606 12.8606 12.9600 12.9600 12.9619 12.9619 k = 0.0060 0.0157 0.7075 ( 2846 PWs) bands (ev): 1.4477 1.4477 1.4478 1.4478 6.0598 6.0598 6.0614 6.0614 7.2970 7.2970 7.2971 7.2971 7.6048 7.6048 7.6057 7.6057 12.8629 12.8629 12.8650 12.8650 12.9549 12.9549 12.9559 12.9559 k = 0.0000 0.0000 0.7075 ( 2844 PWs) bands (ev): 1.4474 1.4474 1.4474 1.4474 6.0596 6.0596 6.0596 6.0596 7.2977 7.2977 7.2977 7.2977 7.6051 7.6051 7.6051 7.6051 12.8659 12.8659 12.8659 12.8659 12.9534 12.9534 12.9534 12.9534 k = 0.0000 0.0000 0.7075 ( 2844 PWs) bands (ev): 1.4474 1.4474 1.4474 1.4474 6.0596 6.0596 6.0596 6.0596 7.2977 7.2977 7.2977 7.2977 7.6051 7.6051 7.6051 7.6051 12.8659 12.8659 12.8659 12.8659 12.9534 12.9534 12.9534 12.9534 k = 0.0000 0.0000 0.6907 ( 2844 PWs) bands (ev): 1.3471 1.3471 1.5476 1.5476 5.9799 5.9799 6.1427 6.1427 7.2814 7.2814 7.3170 7.3170 7.5628 7.5628 7.6481 7.6481 12.8498 12.8498 12.8582 12.8582 12.9033 12.9033 13.0031 13.0031 k = 0.0000 0.0000 0.6738 ( 2832 PWs) bands (ev): 1.2470 1.2470 1.6473 1.6473 5.9040 5.9040 6.2288 6.2288 7.2681 7.2681 7.3395 7.3395 7.5212 7.5212 7.6919 7.6919 12.7834 12.7834 12.8280 12.8280 12.8991 12.8991 13.0321 13.0321 k = 0.0000 0.0000 0.6570 ( 2830 PWs) bands (ev): 1.1473 1.1473 1.7461 1.7461 5.8323 5.8323 6.3176 6.3176 7.2579 7.2579 7.3651 7.3651 7.4802 7.4802 7.7362 7.7362 12.6856 12.6856 12.8003 12.8003 12.9015 12.9015 13.0376 13.0376 k = 0.0000 0.0000 0.6401 ( 2834 PWs) bands (ev): 1.0482 1.0482 1.8436 1.8436 5.7652 5.7652 6.4089 6.4089 7.2507 7.2507 7.3935 7.3935 7.4402 7.4402 7.7813 7.7813 12.5769 12.5769 12.7678 12.7678 12.9010 12.9010 13.0198 13.0198 k = 0.0000 0.0000 0.6233 ( 2832 PWs) bands (ev): 0.9501 0.9501 1.9393 1.9393 5.7031 5.7031 6.5023 6.5023 7.2464 7.2464 7.3991 7.3991 7.4269 7.4269 7.8271 7.8271 12.4608 12.4608 12.7307 12.7307 12.8967 12.8967 12.9818 12.9818 k = 0.0000 0.0000 0.6065 ( 2820 PWs) bands (ev): 0.8530 0.8530 2.0328 2.0328 5.6467 5.6467 6.5975 6.5975 7.2451 7.2451 7.3608 7.3608 7.4613 7.4613 7.8734 7.8734 12.3396 12.3396 12.6892 12.6892 12.8885 12.8885 12.9281 12.9281 k = 0.0000 0.0000 0.5896 ( 2820 PWs) bands (ev): 0.7572 0.7572 2.1233 2.1233 5.5964 5.5964 6.6943 6.6943 7.2466 7.2466 7.3227 7.3227 7.4994 7.4994 7.9204 7.9204 12.2149 12.2149 12.6435 12.6435 12.8612 12.8612 12.8787 12.8787 k = 0.0000 0.0000 0.5728 ( 2820 PWs) bands (ev): 0.6628 0.6628 2.2104 2.2104 5.5530 5.5530 6.7921 6.7921 7.2510 7.2510 7.2855 7.2855 7.5407 7.5407 7.9680 7.9680 12.0880 12.0880 12.5939 12.5939 12.7892 12.7892 12.8631 12.8631 k = 0.0000 0.0000 0.5559 ( 2820 PWs) bands (ev): 0.5700 0.5700 2.2933 2.2933 5.5169 5.5169 6.8903 6.8903 7.2497 7.2497 7.2582 7.2582 7.5852 7.5852 8.0161 8.0161 11.9603 11.9603 12.5407 12.5407 12.7119 12.7119 12.8454 12.8454 k = 0.0000 0.0000 0.5391 ( 2812 PWs) bands (ev): 0.4789 0.4789 2.3713 2.3713 5.4890 5.4890 6.9871 6.9871 7.2169 7.2169 7.2680 7.2680 7.6328 7.6328 8.0647 8.0647 11.8325 11.8325 12.4841 12.4841 12.6322 12.6322 12.8250 12.8250 k = 0.0000 0.0000 0.5222 ( 2826 PWs) bands (ev): 0.3896 0.3896 2.4439 2.4439 5.4698 5.4698 7.0736 7.0736 7.1958 7.1958 7.2806 7.2806 7.6836 7.6836 8.1136 8.1136 11.7054 11.7054 12.4244 12.4244 12.5518 12.5518 12.8022 12.8022 k = 0.0000 0.0000 0.5054 ( 2816 PWs) bands (ev): 0.3023 0.3023 2.5103 2.5103 5.4599 5.4599 7.1052 7.1052 7.2306 7.2306 7.2957 7.2957 7.7374 7.7374 8.1628 8.1628 11.5799 11.5799 12.3621 12.3621 12.4720 12.4720 12.7772 12.7772 k = 0.0000 0.0000 0.4885 ( 2808 PWs) bands (ev): 0.2170 0.2170 2.5700 2.5700 5.4599 5.4599 7.0840 7.0840 7.3120 7.3120 7.3203 7.3203 7.7944 7.7944 8.2121 8.2121 11.4563 11.4563 12.2974 12.2974 12.3935 12.3935 12.7502 12.7502 k = 0.0000 0.0000 0.4717 ( 2808 PWs) bands (ev): 0.1338 0.1338 2.6225 2.6225 5.4700 5.4700 7.0530 7.0530 7.3331 7.3331 7.4183 7.4183 7.8544 7.8544 8.2615 8.2615 11.3354 11.3354 12.2309 12.2309 12.3168 12.3168 12.7215 12.7215 k = 0.0000 0.0000 0.4548 ( 2816 PWs) bands (ev): 0.0529 0.0529 2.6675 2.6675 5.4906 5.4906 7.0202 7.0202 7.3554 7.3554 7.5197 7.5197 7.9174 7.9174 8.3106 8.3106 11.2175 11.2175 12.1633 12.1633 12.2421 12.2421 12.6912 12.6912 k = 0.0000 0.0000 0.4380 ( 2808 PWs) bands (ev): -0.0257 -0.0257 2.7050 2.7050 5.5217 5.5217 6.9870 6.9870 7.3800 7.3800 7.6216 7.6216 7.9834 7.9834 8.3594 8.3594 11.1030 11.1030 12.0952 12.0952 12.1696 12.1696 12.6596 12.6596 k = 0.0000 0.0000 0.4211 ( 2804 PWs) bands (ev): -0.1020 -0.1020 2.7349 2.7349 5.5631 5.5631 6.9539 6.9539 7.4067 7.4067 7.7235 7.7235 8.0523 8.0523 8.4075 8.4075 10.9925 10.9925 12.0272 12.0272 12.0991 12.0991 12.6266 12.6266 k = 0.0000 0.0000 0.4043 ( 2804 PWs) bands (ev): -0.1758 -0.1758 2.7577 2.7577 5.6144 5.6144 6.9213 6.9213 7.4353 7.4353 7.8248 7.8248 8.1240 8.1240 8.4547 8.4547 10.8862 10.8862 11.9596 11.9596 12.0311 12.0311 12.5925 12.5925 k = 0.0000 0.0000 0.3875 ( 2806 PWs) bands (ev): -0.2470 -0.2470 2.7736 2.7736 5.6750 5.6750 6.8892 6.8892 7.4658 7.4658 7.9252 7.9252 8.1986 8.1986 8.5006 8.5006 10.7845 10.7845 11.8923 11.8923 11.9660 11.9660 12.5572 12.5572 k = 0.0000 0.0000 0.3706 ( 2794 PWs) bands (ev): -0.3157 -0.3157 2.7834 2.7834 5.7442 5.7442 6.8576 6.8576 7.4981 7.4981 8.0244 8.0244 8.2759 8.2759 8.5450 8.5450 10.6879 10.6879 11.8252 11.8252 11.9046 11.9046 12.5209 12.5209 k = 0.0000 0.0000 0.3538 ( 2786 PWs) bands (ev): -0.3817 -0.3817 2.7876 2.7876 5.8212 5.8212 6.8268 6.8268 7.5319 7.5319 8.1221 8.1221 8.3559 8.3559 8.5873 8.5873 10.5968 10.5968 11.7579 11.7579 11.8474 11.8474 12.4835 12.4835 k = 0.0000 0.0000 0.3369 ( 2790 PWs) bands (ev): -0.4450 -0.4450 2.7870 2.7870 5.9050 5.9050 6.7968 6.7968 7.5671 7.5671 8.2179 8.2179 8.4384 8.4384 8.6271 8.6271 10.5115 10.5115 11.6904 11.6904 11.7950 11.7950 12.4450 12.4450 k = 0.0000 0.0000 0.3201 ( 2786 PWs) bands (ev): -0.5056 -0.5056 2.7823 2.7823 5.9947 5.9947 6.7676 6.7676 7.6035 7.6035 8.3116 8.3116 8.5233 8.5233 8.6638 8.6638 10.4325 10.4325 11.6229 11.6229 11.7477 11.7477 12.4053 12.4053 k = 0.0000 0.0000 0.3032 ( 2786 PWs) bands (ev): -0.5633 -0.5633 2.7742 2.7742 6.0893 6.0893 6.7393 6.7393 7.6410 7.6410 8.4027 8.4027 8.6104 8.6104 8.6969 8.6969 10.3602 10.3602 11.5555 11.5555 11.7056 11.7056 12.3644 12.3644 k = 0.0000 0.0000 0.2864 ( 2798 PWs) bands (ev): -0.6182 -0.6182 2.7634 2.7634 6.1879 6.1879 6.7121 6.7121 7.6793 7.6793 8.4910 8.4910 8.6997 8.6997 8.7258 8.7258 10.2950 10.2950 11.4888 11.4888 11.6685 11.6685 12.3220 12.3220 k = 0.0000 0.0000 0.2695 ( 2804 PWs) bands (ev): -0.6702 -0.6702 2.7506 2.7506 6.2893 6.2893 6.6862 6.6862 7.7182 7.7182 8.5761 8.5761 8.7496 8.7496 8.7912 8.7912 10.2373 10.2373 11.4229 11.4229 11.6367 11.6367 12.2781 12.2781 k = 0.0000 0.0000 0.2527 ( 2804 PWs) bands (ev): -0.7192 -0.7192 2.7362 2.7362 6.3926 6.3926 6.6617 6.6617 7.7574 7.7574 8.6577 8.6577 8.7683 8.7683 8.8841 8.8841 10.1875 10.1875 11.3583 11.3583 11.6101 11.6101 12.2324 12.2324 k = 0.0000 0.0000 0.2358 ( 2794 PWs) bands (ev): -0.7653 -0.7653 2.7209 2.7209 6.4955 6.4955 6.6401 6.6401 7.7967 7.7967 8.7355 8.7355 8.7812 8.7812 8.9785 8.9785 10.1456 10.1456 11.2952 11.2952 11.5888 11.5888 12.1847 12.1847 k = 0.0000 0.0000 0.2190 ( 2790 PWs) bands (ev): -0.8083 -0.8083 2.7049 2.7049 6.5826 6.5826 6.6359 6.6359 7.8357 7.8357 8.7879 8.7879 8.8092 8.8092 9.0741 9.0741 10.1116 10.1116 11.2341 11.2341 11.5728 11.5728 12.1348 12.1348 k = 0.0000 0.0000 0.2022 ( 2792 PWs) bands (ev): -0.8483 -0.8483 2.6889 2.6889 6.5853 6.5853 6.7171 6.7171 7.8741 7.8741 8.7885 8.7885 8.8782 8.8782 9.1705 9.1705 10.0854 10.0854 11.1751 11.1751 11.5620 11.5620 12.0826 12.0826 k = 0.0000 0.0000 0.1853 ( 2792 PWs) bands (ev): -0.8852 -0.8852 2.6730 2.6730 6.5680 6.5680 6.8182 6.8182 7.9117 7.9117 8.7833 8.7833 8.9426 8.9426 9.2671 9.2671 10.0663 10.0663 11.1188 11.1188 11.5565 11.5565 12.0279 12.0279 k = 0.0000 0.0000 0.1685 ( 2796 PWs) bands (ev): -0.9190 -0.9190 2.6577 2.6577 6.5503 6.5503 6.9187 6.9187 7.9479 7.9479 8.7727 8.7727 9.0019 9.0019 9.3634 9.3634 10.0536 10.0536 11.0655 11.0655 11.5562 11.5562 11.9709 11.9709 k = 0.0000 0.0000 0.1516 ( 2800 PWs) bands (ev): -0.9496 -0.9496 2.6431 2.6431 6.5338 6.5338 7.0164 7.0164 7.9825 7.9825 8.7573 8.7573 9.0559 9.0559 9.4586 9.4586 10.0465 10.0465 11.0155 11.0155 11.5609 11.5609 11.9117 11.9117 k = 0.0000 0.0000 0.1348 ( 2794 PWs) bands (ev): -0.9771 -0.9771 2.6295 2.6295 6.5187 6.5187 7.1099 7.1099 8.0150 8.0150 8.7382 8.7382 9.1045 9.1045 9.5519 9.5519 10.0439 10.0439 10.9692 10.9692 11.5706 11.5706 11.8509 11.8509 k = 0.0000 0.0000 0.1179 ( 2794 PWs) bands (ev): -1.0014 -1.0014 2.6171 2.6171 6.5052 6.5052 7.1980 7.1980 8.0450 8.0450 8.7163 8.7163 9.1476 9.1476 9.6419 9.6419 10.0449 10.0449 10.9272 10.9272 11.5849 11.5849 11.7895 11.7895 k = 0.0000 0.0000 0.1011 ( 2794 PWs) bands (ev): -1.0225 -1.0225 2.6060 2.6060 6.4933 6.4933 7.2793 7.2793 8.0721 8.0721 8.6928 8.6928 9.1850 9.1850 9.7270 9.7270 10.0485 10.0485 10.8896 10.8896 11.6030 11.6030 11.7293 11.7293 k = 0.0000 0.0000 0.0842 ( 2788 PWs) bands (ev): -1.0404 -1.0404 2.5964 2.5964 6.4832 6.4832 7.3525 7.3525 8.0959 8.0959 8.6689 8.6689 9.2166 9.2166 9.8053 9.8053 10.0541 10.0541 10.8571 10.8571 11.6211 11.6211 11.6755 11.6755 k = 0.0000 0.0000 0.0674 ( 2792 PWs) bands (ev): -1.0550 -1.0550 2.5884 2.5884 6.4748 6.4748 7.4159 7.4159 8.1159 8.1159 8.6462 8.6462 9.2425 9.2425 9.8739 9.8739 10.0612 10.0612 10.8299 10.8299 11.6044 11.6044 11.6650 11.6650 k = 0.0000 0.0000 0.0505 ( 2790 PWs) bands (ev): -1.0664 -1.0664 2.5821 2.5821 6.4683 6.4683 7.4679 7.4679 8.1320 8.1320 8.6261 8.6261 9.2626 9.2626 9.9297 9.9297 10.0698 10.0698 10.8084 10.8084 11.5611 11.5611 11.6919 11.6919 k = 0.0000 0.0000 0.0337 ( 2789 PWs) bands (ev): -1.0746 -1.0746 2.5776 2.5776 6.4636 6.4636 7.5067 7.5067 8.1436 8.1436 8.6102 8.6102 9.2769 9.2769 9.9694 9.9694 10.0796 10.0796 10.7928 10.7928 11.5250 11.5250 11.7252 11.7252 k = 0.0000 0.0000 0.0168 ( 2791 PWs) bands (ev): -1.0795 -1.0795 2.5748 2.5748 6.4608 6.4608 7.5307 7.5307 8.1507 8.1507 8.6000 8.6000 9.2855 9.2855 9.9918 9.9918 10.0884 10.0884 10.7833 10.7833 11.5016 11.5016 11.7611 11.7611 k = 0.0000 0.0000 0.0000 ( 2791 PWs) bands (ev): -1.0811 -1.0811 2.5739 2.5739 6.4599 6.4599 7.5388 7.5388 8.1531 8.1531 8.5965 8.5965 9.2884 9.2884 9.9988 9.9988 10.0921 10.0921 10.7802 10.7802 11.4934 11.4934 11.7885 11.7886 k = 0.0000 0.0000 0.0000 ( 2791 PWs) bands (ev): -1.0811 -1.0811 2.5739 2.5739 6.4599 6.4599 7.5388 7.5388 8.1531 8.1531 8.5965 8.5965 9.2884 9.2884 9.9988 9.9988 10.0921 10.0921 10.7802 10.7802 11.4934 11.4935 11.7885 11.7886 k =-0.0156 0.0059 0.0000 ( 2791 PWs) bands (ev): -1.0797 -1.0797 2.5722 2.5722 6.4591 6.4591 7.5405 7.5405 8.1541 8.1541 8.5948 8.5948 9.2866 9.2866 9.9997 9.9997 10.0931 10.0931 10.7777 10.7777 11.4964 11.4964 11.7817 11.7817 k =-0.0312 0.0119 0.0000 ( 2793 PWs) bands (ev): -1.0757 -1.0757 2.5669 2.5669 6.4568 6.4568 7.5455 7.5455 8.1571 8.1571 8.5896 8.5896 9.2812 9.2812 10.0024 10.0024 10.0959 10.0959 10.7704 10.7704 11.5051 11.5051 11.7617 11.7617 k =-0.0469 0.0178 0.0000 ( 2789 PWs) bands (ev): -1.0688 -1.0688 2.5582 2.5582 6.4532 6.4532 7.5534 7.5534 8.1621 8.1621 8.5812 8.5812 9.2727 9.2727 10.0069 10.0069 10.1005 10.1005 10.7587 10.7587 11.5191 11.5191 11.7292 11.7292 k =-0.0625 0.0237 0.0000 ( 2791 PWs) bands (ev): -1.0593 -1.0593 2.5461 2.5461 6.4487 6.4487 7.5635 7.5635 8.1691 8.1691 8.5697 8.5697 9.2616 9.2616 10.0132 10.0132 10.1070 10.1070 10.7431 10.7431 11.5378 11.5378 11.6854 11.6854 k =-0.0781 0.0297 0.0000 ( 2791 PWs) bands (ev): -1.0472 -1.0472 2.5306 2.5306 6.4435 6.4435 7.5752 7.5752 8.1781 8.1781 8.5552 8.5552 9.2486 9.2486 10.0212 10.0212 10.1154 10.1154 10.7243 10.7243 11.5601 11.5601 11.6321 11.6321 k =-0.0938 0.0356 0.0000 ( 2795 PWs) bands (ev): -1.0324 -1.0324 2.5117 2.5117 6.4381 6.4381 7.5874 7.5874 8.1889 8.1889 8.5382 8.5382 9.2344 9.2344 10.0309 10.0309 10.1254 10.1254 10.7030 10.7030 11.5651 11.5651 11.5910 11.5910 k =-0.1094 0.0415 0.0000 ( 2795 PWs) bands (ev): -1.0151 -1.0151 2.4896 2.4896 6.4329 6.4329 7.5994 7.5994 8.2016 8.2016 8.5187 8.5187 9.2201 9.2201 10.0422 10.0422 10.1372 10.1372 10.6798 10.6798 11.4987 11.4987 11.6172 11.6172 k =-0.1250 0.0474 0.0000 ( 2797 PWs) bands (ev): -0.9953 -0.9953 2.4643 2.4643 6.4282 6.4282 7.6102 7.6102 8.2161 8.2161 8.4973 8.4973 9.2063 9.2063 10.0552 10.0552 10.1506 10.1506 10.6552 10.6552 11.4249 11.4249 11.6480 11.6480 k =-0.1406 0.0534 0.0000 ( 2799 PWs) bands (ev): -0.9731 -0.9731 2.4360 2.4360 6.4245 6.4245 7.6189 7.6189 8.2323 8.2323 8.4742 8.4742 9.1938 9.1938 10.0696 10.0696 10.1655 10.1655 10.6297 10.6297 11.3475 11.3475 11.6806 11.6806 k =-0.1562 0.0593 0.0000 ( 2803 PWs) bands (ev): -0.9486 -0.9486 2.4047 2.4047 6.4219 6.4219 7.6249 7.6249 8.2501 8.2501 8.4498 8.4498 9.1829 9.1829 10.0854 10.0854 10.1820 10.1820 10.6038 10.6038 11.2685 11.2685 11.7143 11.7143 k =-0.1719 0.0652 0.0000 ( 2803 PWs) bands (ev): -0.9219 -0.9219 2.3707 2.3707 6.4208 6.4208 7.6278 7.6278 8.2694 8.2694 8.4244 8.4244 9.1737 9.1737 10.1025 10.1025 10.1997 10.1997 10.5777 10.5777 11.1897 11.1897 11.7488 11.7488 k =-0.1875 0.0712 0.0000 ( 2795 PWs) bands (ev): -0.8931 -0.8931 2.3341 2.3341 6.4211 6.4211 7.6273 7.6273 8.2901 8.2901 8.3983 8.3983 9.1660 9.1660 10.1207 10.1207 10.2187 10.2187 10.5518 10.5518 11.1127 11.1127 11.7836 11.7836 k =-0.2031 0.0771 0.0000 ( 2799 PWs) bands (ev): -0.8624 -0.8624 2.2952 2.2952 6.4230 6.4230 7.6237 7.6237 8.3119 8.3119 8.3721 8.3721 9.1590 9.1590 10.1400 10.1400 10.2388 10.2388 10.5263 10.5263 11.0394 11.0394 11.8184 11.8184 k =-0.2188 0.0830 0.0000 ( 2789 PWs) bands (ev): -0.8299 -0.8299 2.2541 2.2541 6.4264 6.4264 7.6171 7.6171 8.3322 8.3322 8.3484 8.3484 9.1518 9.1518 10.1601 10.1601 10.2598 10.2598 10.5014 10.5014 10.9714 10.9714 11.8530 11.8530 k =-0.2344 0.0890 0.0000 ( 2787 PWs) bands (ev): -0.7958 -0.7958 2.2111 2.2111 6.4312 6.4312 7.6084 7.6084 8.3170 8.3170 8.3613 8.3613 9.1430 9.1430 10.1809 10.1809 10.2815 10.2815 10.4774 10.4774 10.9104 10.9104 11.8871 11.8871 k =-0.2500 0.0949 0.0000 ( 2787 PWs) bands (ev): -0.7604 -0.7604 2.1666 2.1666 6.4373 6.4373 7.5981 7.5981 8.2915 8.2915 8.3859 8.3859 9.1312 9.1312 10.2022 10.2022 10.3035 10.3035 10.4545 10.4545 10.8581 10.8581 11.9205 11.9205 k =-0.2656 0.1008 0.0000 ( 2797 PWs) bands (ev): -0.7238 -0.7238 2.1208 2.1208 6.4444 6.4444 7.5872 7.5872 8.2661 8.2661 8.4114 8.4114 9.1148 9.1148 10.2239 10.2239 10.3254 10.3254 10.4333 10.4333 10.8155 10.8155 11.9529 11.9529 k =-0.2812 0.1067 0.0000 ( 2807 PWs) bands (ev): -0.6864 -0.6864 2.0741 2.0741 6.4522 6.4522 7.5765 7.5765 8.2415 8.2415 8.4375 8.4375 9.0929 9.0929 10.2457 10.2457 10.3456 10.3456 10.4149 10.4149 10.7837 10.7837 11.9841 11.9841 k =-0.2969 0.1127 0.0000 ( 2811 PWs) bands (ev): -0.6484 -0.6484 2.0269 2.0269 6.4604 6.4604 7.5671 7.5671 8.2179 8.2179 8.4638 8.4638 9.0646 9.0646 10.2675 10.2675 10.3591 10.3591 10.4046 10.4046 10.7627 10.7627 12.0139 12.0139 k =-0.3125 0.1186 0.0000 ( 2807 PWs) bands (ev): -0.6101 -0.6101 1.9797 1.9797 6.4688 6.4688 7.5596 7.5596 8.1954 8.1954 8.4900 8.4900 9.0297 9.0297 10.2891 10.2891 10.3559 10.3559 10.4119 10.4119 10.7524 10.7524 12.0421 12.0421 k =-0.3281 0.1245 0.0000 ( 2803 PWs) bands (ev): -0.5720 -0.5720 1.9329 1.9329 6.4769 6.4769 7.5548 7.5548 8.1743 8.1743 8.5158 8.5158 8.9888 8.9888 10.3102 10.3102 10.3430 10.3430 10.4300 10.4300 10.7516 10.7516 12.0683 12.0683 k =-0.3438 0.1305 0.0000 ( 2803 PWs) bands (ev): -0.5345 -0.5345 1.8871 1.8871 6.4845 6.4845 7.5531 7.5531 8.1545 8.1545 8.5410 8.5410 8.9427 8.9427 10.3273 10.3273 10.3318 10.3318 10.4504 10.4504 10.7592 10.7592 12.0911 12.0911 k =-0.3594 0.1364 0.0000 ( 2803 PWs) bands (ev): -0.4979 -0.4979 1.8427 1.8427 6.4913 6.4913 7.5549 7.5549 8.1364 8.1364 8.5652 8.5652 8.8926 8.8926 10.3140 10.3140 10.3508 10.3508 10.4708 10.4708 10.7732 10.7732 12.0896 12.0896 k =-0.3750 0.1423 0.0000 ( 2805 PWs) bands (ev): -0.4630 -0.4630 1.8005 1.8005 6.4973 6.4973 7.5602 7.5602 8.1199 8.1199 8.5880 8.5880 8.8402 8.8402 10.3010 10.3010 10.3694 10.3694 10.4903 10.4903 10.7919 10.7919 12.0384 12.0384 k =-0.3906 0.1483 0.0000 ( 2811 PWs) bands (ev): -0.4301 -0.4301 1.7610 1.7610 6.5022 6.5022 7.5688 7.5688 8.1051 8.1051 8.6093 8.6093 8.7871 8.7871 10.2893 10.2893 10.3867 10.3867 10.5085 10.5085 10.8134 10.8134 11.9864 11.9864 k =-0.4062 0.1542 0.0000 ( 2811 PWs) bands (ev): -0.3999 -0.3999 1.7249 1.7249 6.5060 6.5060 7.5801 7.5801 8.0922 8.0922 8.6285 8.6285 8.7351 8.7351 10.2790 10.2790 10.4024 10.4024 10.5251 10.5251 10.8360 10.8360 11.9395 11.9395 k =-0.4219 0.1601 0.0000 ( 2807 PWs) bands (ev): -0.3730 -0.3730 1.6929 1.6929 6.5090 6.5090 7.5933 7.5933 8.0812 8.0812 8.6455 8.6455 8.6861 8.6861 10.2702 10.2702 10.4162 10.4162 10.5397 10.5397 10.8580 10.8580 11.8987 11.8987 k =-0.4375 0.1661 0.0000 ( 2799 PWs) bands (ev): -0.3500 -0.3500 1.6655 1.6655 6.5111 6.5111 7.6071 7.6071 8.0721 8.0721 8.6420 8.6420 8.6598 8.6598 10.2630 10.2630 10.4279 10.4279 10.5520 10.5520 10.8781 10.8781 11.8646 11.8646 k =-0.4531 0.1720 0.0000 ( 2795 PWs) bands (ev): -0.3314 -0.3314 1.6436 1.6436 6.5126 6.5126 7.6202 7.6202 8.0649 8.0649 8.6049 8.6049 8.6713 8.6713 10.2573 10.2573 10.4372 10.4372 10.5619 10.5619 10.8950 10.8950 11.8375 11.8375 k =-0.4688 0.1779 0.0000 ( 2790 PWs) bands (ev): -0.3177 -0.3177 1.6274 1.6274 6.5135 6.5135 7.6310 7.6310 8.0598 8.0598 8.5767 8.5767 8.6796 8.6796 10.2533 10.2533 10.4439 10.4439 10.5691 10.5691 10.9078 10.9078 11.8180 11.8180 k =-0.4844 0.1838 0.0000 ( 2798 PWs) bands (ev): -0.3093 -0.3093 1.6176 1.6176 6.5140 6.5140 7.6382 7.6382 8.0567 8.0567 8.5590 8.5590 8.6847 8.6847 10.2509 10.2509 10.4480 10.4480 10.5735 10.5735 10.9157 10.9157 11.8061 11.8061 k =-0.5000 0.1898 0.0000 ( 2798 PWs) bands (ev): -0.3065 -0.3065 1.6143 1.6143 6.5141 6.5141 7.6408 7.6408 8.0557 8.0557 8.5529 8.5529 8.6864 8.6864 10.2501 10.2501 10.4494 10.4494 10.5750 10.5750 10.9184 10.9184 11.8022 11.8022 k =-0.5000 0.1898 0.0000 ( 2798 PWs) bands (ev): -0.3065 -0.3065 1.6143 1.6143 6.5141 6.5141 7.6408 7.6408 8.0557 8.0557 8.5529 8.5529 8.6864 8.6864 10.2501 10.2501 10.4494 10.4494 10.5750 10.5750 10.9184 10.9184 11.8022 11.8022 k =-0.4941 0.2054-0.0000 ( 2800 PWs) bands (ev): -0.3055 -0.3055 1.6159 1.6159 6.5144 6.5144 7.6359 7.6359 8.0523 8.0523 8.5531 8.5531 8.6877 8.6877 10.2540 10.2540 10.4466 10.4466 10.5722 10.5722 10.9184 10.9184 11.7921 11.7921 k =-0.4881 0.2211-0.0000 ( 2792 PWs) bands (ev): -0.3025 -0.3025 1.6210 1.6210 6.5154 6.5154 7.6214 7.6214 8.0423 8.0423 8.5536 8.5536 8.6916 8.6916 10.2657 10.2657 10.4372 10.4372 10.5653 10.5653 10.9184 10.9184 11.7625 11.7625 k =-0.4822 0.2368-0.0000 ( 2800 PWs) bands (ev): -0.2975 -0.2975 1.6293 1.6293 6.5170 6.5170 7.5975 7.5975 8.0258 8.0258 8.5542 8.5542 8.6980 8.6980 10.2849 10.2849 10.4184 10.4184 10.5577 10.5577 10.9185 10.9185 11.7154 11.7154 k =-0.4762 0.2524-0.0000 ( 2796 PWs) bands (ev): -0.2905 -0.2905 1.6410 1.6410 6.5191 6.5191 7.5647 7.5647 8.0033 8.0033 8.5549 8.5549 8.7066 8.7066 10.3107 10.3107 10.3881 10.3881 10.5532 10.5532 10.9185 10.9185 11.6532 11.6532 k =-0.4703 0.2681-0.0000 ( 2794 PWs) bands (ev): -0.2816 -0.2816 1.6560 1.6560 6.5216 6.5216 7.5235 7.5235 7.9755 7.9755 8.5553 8.5553 8.7173 8.7173 10.3353 10.3353 10.3532 10.3532 10.5536 10.5536 10.9187 10.9187 11.5792 11.5792 k =-0.4643 0.2837-0.0000 ( 2806 PWs) bands (ev): -0.2707 -0.2707 1.6744 1.6744 6.5242 6.5242 7.4747 7.4747 7.9427 7.9427 8.5550 8.5550 8.7300 8.7300 10.2896 10.2896 10.3839 10.3839 10.5587 10.5587 10.9188 10.9188 11.4965 11.4965 k =-0.4584 0.2994-0.0000 ( 2806 PWs) bands (ev): -0.2579 -0.2579 1.6959 1.6959 6.5269 6.5269 7.4190 7.4190 7.9058 7.9058 8.5536 8.5536 8.7442 8.7442 10.2283 10.2283 10.4268 10.4268 10.5681 10.5681 10.9189 10.9189 11.4080 11.4080 k =-0.4524 0.3151-0.0000 ( 2806 PWs) bands (ev): -0.2433 -0.2433 1.7208 1.7208 6.5291 6.5291 7.3574 7.3574 7.8654 7.8654 8.5504 8.5504 8.7600 8.7600 10.1604 10.1604 10.4739 10.4739 10.5817 10.5817 10.9187 10.9187 11.3166 11.3166 k =-0.4465 0.3307-0.0000 ( 2806 PWs) bands (ev): -0.2269 -0.2269 1.7488 1.7488 6.5303 6.5303 7.2912 7.2912 7.8221 7.8221 8.5448 8.5448 8.7770 8.7770 10.0876 10.0876 10.5236 10.5236 10.5998 10.5998 10.9180 10.9180 11.2252 11.2252 k =-0.4406 0.3464-0.0000 ( 2810 PWs) bands (ev): -0.2087 -0.2087 1.7800 1.7800 6.5296 6.5296 7.2216 7.2216 7.7765 7.7765 8.5360 8.5360 8.7951 8.7951 10.0114 10.0114 10.5733 10.5733 10.6242 10.6242 10.9156 10.9156 11.1370 11.1370 k =-0.4346 0.3620-0.0000 ( 2794 PWs) bands (ev): -0.1888 -0.1888 1.8143 1.8143 6.5257 6.5257 7.1507 7.1507 7.7292 7.7292 8.5232 8.5232 8.8142 8.8142 9.9329 9.9329 10.6166 10.6166 10.6606 10.6606 10.9085 10.9085 11.0572 11.0572 k =-0.4287 0.3777-0.0000 ( 2798 PWs) bands (ev): -0.1673 -0.1673 1.8518 1.8518 6.5168 6.5168 7.0809 7.0809 7.6807 7.6807 8.5053 8.5053 8.8343 8.8343 9.8529 9.8529 10.6510 10.6510 10.7104 10.7104 10.8876 10.8876 10.9973 10.9973 k =-0.4227 0.3934-0.0000 ( 2802 PWs) bands (ev): -0.1442 -0.1442 1.8922 1.8922 6.5000 6.5000 7.0155 7.0155 7.6313 7.6313 8.4816 8.4816 8.8551 8.8551 9.7722 9.7722 10.6825 10.6825 10.7660 10.7660 10.8432 10.8432 10.9695 10.9695 k =-0.4168 0.4090-0.0000 ( 2802 PWs) bands (ev): -0.1197 -0.1197 1.9356 1.9356 6.4718 6.4718 6.9586 6.9586 7.5817 7.5817 8.4510 8.4510 8.8766 8.8766 9.6914 9.6914 10.7108 10.7108 10.7887 10.7887 10.8267 10.8267 10.9626 10.9626 k =-0.4108 0.4247-0.0000 ( 2798 PWs) bands (ev): -0.0938 -0.0938 1.9820 1.9820 6.4291 6.4291 6.9139 6.9139 7.5320 7.5320 8.4129 8.4129 8.8989 8.8989 9.6111 9.6111 10.7064 10.7064 10.7761 10.7761 10.8828 10.8828 10.9645 10.9645 k =-0.4049 0.4403-0.0000 ( 2806 PWs) bands (ev): -0.0666 -0.0666 2.0312 2.0312 6.3706 6.3706 6.8830 6.8830 7.4827 7.4827 8.3666 8.3666 8.9218 8.9218 9.5315 9.5315 10.6660 10.6660 10.8082 10.8082 10.9355 10.9355 10.9747 10.9747 k =-0.3990 0.4560-0.0000 ( 2810 PWs) bands (ev): -0.0383 -0.0383 2.0831 2.0831 6.2977 6.2977 6.8653 6.8653 7.4340 7.4340 8.3119 8.3119 8.9453 8.9453 9.4532 9.4532 10.6277 10.6277 10.8491 10.8491 10.9671 10.9671 11.0091 11.0091 k =-0.3930 0.4717-0.0000 ( 2810 PWs) bands (ev): -0.0089 -0.0089 2.1378 2.1378 6.2134 6.2134 6.8579 6.8579 7.3861 7.3861 8.2488 8.2488 8.9695 8.9695 9.3764 9.3764 10.5971 10.5971 10.8914 10.8914 10.9864 10.9864 11.0598 11.0598 k =-0.3871 0.4873-0.0000 ( 2794 PWs) bands (ev): 0.0214 0.0214 2.1950 2.1950 6.1208 6.1208 6.8584 6.8584 7.3395 7.3395 8.1775 8.1775 8.9943 8.9943 9.3014 9.3014 10.5750 10.5750 10.9298 10.9298 11.0137 11.0137 11.1108 11.1108 k =-0.3811 0.5030-0.0000 ( 2798 PWs) bands (ev): 0.0524 0.0524 2.2548 2.2548 6.0227 6.0227 6.8644 6.8644 7.2941 7.2941 8.0986 8.0986 9.0198 9.0198 9.2284 9.2284 10.5607 10.5607 10.9604 10.9604 11.0555 11.0555 11.1591 11.1591 k =-0.3752 0.5187-0.0000 ( 2810 PWs) bands (ev): 0.0840 0.0840 2.3170 2.3170 5.9208 5.9208 6.8744 6.8744 7.2502 7.2502 8.0129 8.0129 9.0460 9.0460 9.1577 9.1577 10.5530 10.5530 10.9858 10.9858 11.1096 11.1096 11.2037 11.2037 k =-0.3692 0.5343-0.0000 ( 2806 PWs) bands (ev): 0.1161 0.1161 2.3815 2.3815 5.8166 5.8166 6.8875 6.8875 7.2081 7.2081 7.9213 7.9213 9.0721 9.0721 9.0903 9.0903 10.5508 10.5508 11.0112 11.0112 11.1716 11.1716 11.2440 11.2440 k =-0.3633 0.5500-0.0000 ( 2812 PWs) bands (ev): 0.1485 0.1485 2.4482 2.4482 5.7113 5.7113 6.9030 6.9030 7.1678 7.1678 7.8245 7.8245 9.0230 9.0230 9.1014 9.1014 10.5524 10.5524 11.0395 11.0395 11.2385 11.2385 11.2799 11.2799 k =-0.3573 0.5656-0.0000 ( 2812 PWs) bands (ev): 0.1809 0.1809 2.5170 2.5170 5.6058 5.6058 6.9203 6.9203 7.1294 7.1294 7.7236 7.7236 8.9599 8.9599 9.1301 9.1301 10.5565 10.5565 11.0723 11.0723 11.3004 11.3004 11.3193 11.3193 k =-0.3514 0.5813-0.0000 ( 2812 PWs) bands (ev): 0.2131 0.2131 2.5876 2.5876 5.5006 5.5006 6.9391 6.9391 7.0932 7.0932 7.6195 7.6195 8.8995 8.8995 9.1599 9.1599 10.5618 10.5618 11.1104 11.1104 11.3289 11.3289 11.3897 11.3897 k =-0.3455 0.5970-0.0000 ( 2810 PWs) bands (ev): 0.2449 0.2449 2.6601 2.6601 5.3966 5.3966 6.9592 6.9592 7.0591 7.0591 7.5129 7.5129 8.8419 8.8419 9.1907 9.1907 10.5673 10.5673 11.1541 11.1541 11.3464 11.3464 11.4676 11.4676 k =-0.3395 0.6126-0.0000 ( 2810 PWs) bands (ev): 0.2761 0.2761 2.7341 2.7341 5.2942 5.2942 6.9803 6.9803 7.0274 7.0274 7.4047 7.4047 8.7873 8.7873 9.2226 9.2226 10.5725 10.5725 11.2032 11.2032 11.3571 11.3571 11.5485 11.5485 k =-0.3336 0.6283-0.0000 ( 2806 PWs) bands (ev): 0.3065 0.3065 2.8095 2.8095 5.1941 5.1941 6.9979 6.9979 7.0027 7.0027 7.2957 7.2957 8.7358 8.7358 9.2556 9.2556 10.5768 10.5768 11.2564 11.2564 11.3620 11.3620 11.6315 11.6315 k =-0.3276 0.6439-0.0000 ( 2814 PWs) bands (ev): 0.3356 0.3356 2.8861 2.8861 5.0967 5.0967 6.9713 6.9713 7.0254 7.0254 7.1864 7.1864 8.6873 8.6873 9.2899 9.2899 10.5802 10.5802 11.3081 11.3081 11.3664 11.3664 11.7160 11.7160 k =-0.3217 0.6596-0.0000 ( 2818 PWs) bands (ev): 0.3633 0.3633 2.9636 2.9636 5.0024 5.0024 6.9470 6.9470 7.0481 7.0481 7.0785 7.0785 8.6421 8.6421 9.3253 9.3253 10.5827 10.5827 11.3285 11.3285 11.3993 11.3993 11.8014 11.8014 k =-0.3157 0.6753-0.0000 ( 2822 PWs) bands (ev): 0.3891 0.3891 3.0418 3.0418 4.9119 4.9119 6.9254 6.9254 6.9688 6.9688 7.0744 7.0744 8.6000 8.6000 9.3620 9.3620 10.5843 10.5843 11.3170 11.3170 11.4606 11.4606 11.8871 11.8871 k =-0.3098 0.6909-0.0000 ( 2820 PWs) bands (ev): 0.4129 0.4129 3.1203 3.1203 4.8256 4.8256 6.8626 6.8626 6.9065 6.9065 7.0993 7.0993 8.5613 8.5613 9.3999 9.3999 10.5852 10.5852 11.2947 11.2947 11.5284 11.5284 11.9722 11.9722 k =-0.3038 0.7066-0.0000 ( 2820 PWs) bands (ev): 0.4342 0.4342 3.1988 3.1988 4.7439 4.7439 6.7584 6.7584 6.8904 6.8904 7.1250 7.1250 8.5259 8.5259 9.4390 9.4390 10.5856 10.5856 11.2656 11.2656 11.5980 11.5980 12.0562 12.0562 k =-0.2979 0.7222-0.0000 ( 2816 PWs) bands (ev): 0.4527 0.4527 3.2768 3.2768 4.6673 4.6673 6.6570 6.6570 6.8770 6.8770 7.1513 7.1513 8.4938 8.4938 9.4793 9.4793 10.5855 10.5855 11.2308 11.2308 11.6674 11.6674 12.1381 12.1381 k =-0.2920 0.7379-0.0000 ( 2806 PWs) bands (ev): 0.4681 0.4681 3.3539 3.3539 4.5963 4.5963 6.5589 6.5589 6.8665 6.8665 7.1781 7.1781 8.4651 8.4651 9.5209 9.5209 10.5851 10.5851 11.1910 11.1910 11.7347 11.7347 12.2170 12.2170 k =-0.2860 0.7536-0.0000 ( 2806 PWs) bands (ev): 0.4800 0.4800 3.4295 3.4295 4.5312 4.5312 6.4649 6.4649 6.8589 6.8589 7.2054 7.2054 8.4399 8.4399 9.5635 9.5635 10.5844 10.5844 11.1467 11.1467 11.7982 11.7982 12.2921 12.2921 k =-0.2860 0.7536-0.0000 ( 2806 PWs) bands (ev): 0.4800 0.4800 3.4295 3.4295 4.5312 4.5312 6.4649 6.4649 6.8589 6.8589 7.2054 7.2054 8.4399 8.4399 9.5635 9.5635 10.5844 10.5844 11.1467 11.1467 11.7982 11.7982 12.2921 12.2921 k =-0.2860 0.7536 0.0168 ( 2810 PWs) bands (ev): 0.4809 0.4809 3.4287 3.4287 4.5327 4.5327 6.4627 6.4627 6.8605 6.8605 7.2041 7.2041 8.4395 8.4395 9.5648 9.5648 10.5758 10.5758 11.1547 11.1547 11.7978 11.7978 12.2925 12.2925 k =-0.2860 0.7536 0.0337 ( 2808 PWs) bands (ev): 0.4835 0.4835 3.4265 3.4265 4.5373 4.5373 6.4563 6.4563 6.8649 6.8649 7.2002 7.2002 8.4384 8.4384 9.5688 9.5688 10.5512 10.5512 11.1773 11.1773 11.7966 11.7966 12.2937 12.2937 k =-0.2860 0.7536 0.0505 ( 2807 PWs) bands (ev): 0.4879 0.4879 3.4227 3.4227 4.5449 4.5449 6.4461 6.4461 6.8717 6.8717 7.1939 7.1939 8.4365 8.4365 9.5752 9.5752 10.5139 10.5139 11.2114 11.2114 11.7947 11.7947 12.2960 12.2960 k =-0.2860 0.7536 0.0674 ( 2801 PWs) bands (ev): 0.4940 0.4940 3.4172 3.4172 4.5556 4.5556 6.4330 6.4330 6.8803 6.8803 7.1851 7.1851 8.4338 8.4338 9.5842 9.5842 10.4671 10.4671 11.2534 11.2534 11.7924 11.7924 12.2994 12.2994 k =-0.2860 0.7536 0.0842 ( 2804 PWs) bands (ev): 0.5019 0.5019 3.4101 3.4101 4.5692 4.5692 6.4176 6.4176 6.8900 6.8900 7.1742 7.1742 8.4305 8.4305 9.5956 9.5956 10.4137 10.4137 11.3006 11.3006 11.7900 11.7900 12.3042 12.3042 k =-0.2860 0.7536 0.1011 ( 2810 PWs) bands (ev): 0.5115 0.5115 3.4013 3.4013 4.5858 4.5858 6.4010 6.4010 6.9000 6.9000 7.1612 7.1612 8.4265 8.4265 9.6092 9.6092 10.3556 10.3556 11.3509 11.3509 11.7877 11.7877 12.3108 12.3108 k =-0.2860 0.7536 0.1179 ( 2808 PWs) bands (ev): 0.5228 0.5228 3.3905 3.3905 4.6052 4.6052 6.3837 6.3837 6.9099 6.9099 7.1464 7.1464 8.4219 8.4219 9.6250 9.6250 10.2942 10.2942 11.4029 11.4029 11.7860 11.7860 12.3192 12.3192 k =-0.2860 0.7536 0.1348 ( 2808 PWs) bands (ev): 0.5358 0.5358 3.3777 3.3777 4.6273 4.6273 6.3664 6.3664 6.9192 6.9192 7.1302 7.1302 8.4166 8.4166 9.6429 9.6429 10.2303 10.2303 11.4554 11.4554 11.7854 11.7854 12.3298 12.3298 k =-0.2860 0.7536 0.1516 ( 2808 PWs) bands (ev): 0.5505 0.5505 3.3629 3.3629 4.6521 4.6521 6.3496 6.3496 6.9276 6.9276 7.1127 7.1127 8.4108 8.4108 9.6626 9.6626 10.1646 10.1646 11.5076 11.5076 11.7864 11.7864 12.3427 12.3427 k =-0.2860 0.7536 0.1685 ( 2808 PWs) bands (ev): 0.5669 0.5669 3.3457 3.3457 4.6794 4.6794 6.3338 6.3338 6.9349 6.9349 7.0943 7.0943 8.4045 8.4045 9.6841 9.6841 10.0977 10.0977 11.5586 11.5586 11.7894 11.7894 12.3582 12.3582 k =-0.2860 0.7536 0.1853 ( 2812 PWs) bands (ev): 0.5849 0.5849 3.3263 3.3263 4.7091 4.7091 6.3191 6.3191 6.9409 6.9409 7.0754 7.0754 8.3977 8.3977 9.7070 9.7070 10.0301 10.0301 11.6075 11.6075 11.7954 11.7954 12.3762 12.3762 k =-0.2860 0.7536 0.2022 ( 2809 PWs) bands (ev): 0.6046 0.6046 3.3044 3.3044 4.7410 4.7410 6.3060 6.3060 6.9456 6.9456 7.0563 7.0563 8.3905 8.3905 9.7309 9.7309 9.9625 9.9625 11.6531 11.6531 11.8054 11.8054 12.3968 12.3968 k =-0.2860 0.7536 0.2190 ( 2811 PWs) bands (ev): 0.6260 0.6260 3.2800 3.2800 4.7751 4.7751 6.2944 6.2944 6.9491 6.9491 7.0373 7.0373 8.3829 8.3829 9.7542 9.7542 9.8967 9.8967 11.6937 11.6937 11.8209 11.8209 12.4201 12.4201 k =-0.2860 0.7536 0.2358 ( 2810 PWs) bands (ev): 0.6490 0.6490 3.2531 3.2531 4.8111 4.8111 6.2844 6.2844 6.9512 6.9512 7.0189 7.0189 8.3749 8.3749 9.7667 9.7667 9.8430 9.8430 11.7275 11.7275 11.8436 11.8436 12.4459 12.4459 k =-0.2860 0.7536 0.2527 ( 2806 PWs) bands (ev): 0.6735 0.6735 3.2235 3.2235 4.8488 4.8488 6.2759 6.2759 6.9520 6.9520 7.0019 7.0019 8.3667 8.3667 9.7319 9.7319 9.8382 9.8382 11.7542 11.7542 11.8735 11.8735 12.4742 12.4742 k =-0.2860 0.7536 0.2695 ( 2806 PWs) bands (ev): 0.6997 0.6997 3.1915 3.1915 4.8880 4.8880 6.2688 6.2688 6.9510 6.9510 6.9872 6.9872 8.3582 8.3582 9.6689 9.6689 9.8632 9.8632 11.7755 11.7755 11.9087 11.9087 12.5049 12.5049 k =-0.2860 0.7536 0.2864 ( 2812 PWs) bands (ev): 0.7274 0.7274 3.1568 3.1568 4.9285 4.9285 6.2627 6.2627 6.9467 6.9467 6.9769 6.9769 8.3496 8.3496 9.6013 9.6013 9.8948 9.8948 11.7936 11.7936 11.9468 11.9468 12.5378 12.5378 k =-0.2860 0.7536 0.3032 ( 2821 PWs) bands (ev): 0.7566 0.7566 3.1197 3.1197 4.9701 4.9701 6.2573 6.2573 6.9385 6.9385 6.9723 6.9723 8.3410 8.3410 9.5328 9.5328 9.9293 9.9293 11.8097 11.8097 11.9861 11.9861 12.5727 12.5727 k =-0.2860 0.7536 0.3201 ( 2823 PWs) bands (ev): 0.7873 0.7873 3.0803 3.0803 5.0125 5.0125 6.2523 6.2523 6.9286 6.9286 6.9720 6.9720 8.3323 8.3323 9.4644 9.4644 9.9659 9.9659 11.8244 11.8244 12.0260 12.0260 12.6094 12.6094 k =-0.2860 0.7536 0.3369 ( 2823 PWs) bands (ev): 0.8195 0.8195 3.0385 3.0385 5.0554 5.0554 6.2471 6.2471 6.9191 6.9191 6.9744 6.9744 8.3238 8.3238 9.3965 9.3965 10.0045 10.0045 11.8374 11.8374 12.0663 12.0663 12.6478 12.6478 k =-0.2860 0.7536 0.3538 ( 2823 PWs) bands (ev): 0.8532 0.8532 2.9946 2.9946 5.0987 5.0987 6.2413 6.2413 6.9112 6.9112 6.9789 6.9789 8.3155 8.3155 9.3293 9.3293 10.0449 10.0449 11.8482 11.8482 12.1074 12.1074 12.6874 12.6874 k =-0.2860 0.7536 0.3706 ( 2823 PWs) bands (ev): 0.8883 0.8883 2.9486 2.9486 5.1419 5.1419 6.2346 6.2346 6.9054 6.9054 6.9857 6.9857 8.3074 8.3074 9.2631 9.2631 10.0871 10.0871 11.8563 11.8563 12.1497 12.1497 12.7282 12.7282 k =-0.2860 0.7536 0.3875 ( 2823 PWs) bands (ev): 0.9248 0.9248 2.9008 2.9008 5.1849 5.1849 6.2266 6.2266 6.9020 6.9020 6.9947 6.9947 8.2998 8.2998 9.1980 9.1980 10.1309 10.1309 11.8609 11.8609 12.1935 12.1935 12.7699 12.7699 k =-0.2860 0.7536 0.4043 ( 2825 PWs) bands (ev): 0.9626 0.9626 2.8513 2.8513 5.2275 5.2275 6.2169 6.2169 6.9013 6.9013 7.0059 7.0059 8.2927 8.2927 9.1343 9.1343 10.1765 10.1765 11.8615 11.8615 12.2394 12.2394 12.8121 12.8121 k =-0.2860 0.7536 0.4211 ( 2829 PWs) bands (ev): 1.0018 1.0018 2.8002 2.8002 5.2693 5.2693 6.2053 6.2053 6.9033 6.9033 7.0194 7.0194 8.2861 8.2861 9.0720 9.0720 10.2238 10.2238 11.8579 11.8579 12.2877 12.2877 12.8547 12.8547 k =-0.2860 0.7536 0.4380 ( 2831 PWs) bands (ev): 1.0422 1.0422 2.7477 2.7477 5.3103 5.3103 6.1918 6.1918 6.9082 6.9082 7.0348 7.0348 8.2803 8.2803 9.0114 9.0114 10.2726 10.2726 11.8496 11.8496 12.3386 12.3386 12.8974 12.8974 k =-0.2860 0.7536 0.4548 ( 2829 PWs) bands (ev): 1.0839 1.0839 2.6941 2.6941 5.3501 5.3501 6.1764 6.1764 6.9159 6.9159 7.0520 7.0520 8.2752 8.2752 8.9525 8.9525 10.3231 10.3231 11.8367 11.8367 12.3923 12.3923 12.9398 12.9398 k =-0.2860 0.7536 0.4717 ( 2827 PWs) bands (ev): 1.1269 1.1269 2.6393 2.6393 5.3888 5.3888 6.1592 6.1592 6.9264 6.9264 7.0705 7.0705 8.2710 8.2710 8.8956 8.8956 10.3751 10.3751 11.8192 11.8192 12.4487 12.4487 12.9817 12.9817 k =-0.2860 0.7536 0.4885 ( 2827 PWs) bands (ev): 1.1711 1.1711 2.5837 2.5837 5.4261 5.4261 6.1402 6.1402 6.9395 6.9395 7.0899 7.0899 8.2678 8.2678 8.8407 8.8407 10.4285 10.4285 11.7971 11.7971 12.5078 12.5078 13.0227 13.0227 k =-0.2860 0.7536 0.5054 ( 2819 PWs) bands (ev): 1.2164 1.2164 2.5273 2.5273 5.4621 5.4621 6.1196 6.1196 6.9551 6.9551 7.1096 7.1096 8.2656 8.2656 8.7879 8.7879 10.4833 10.4833 11.7707 11.7707 12.5695 12.5695 13.0627 13.0627 k =-0.2860 0.7536 0.5222 ( 2811 PWs) bands (ev): 1.2628 1.2628 2.4703 2.4703 5.4968 5.4968 6.0977 6.0977 6.9728 6.9728 7.1291 7.1291 8.2646 8.2646 8.7374 8.7374 10.5394 10.5394 11.7401 11.7401 12.6338 12.6338 13.1012 13.1012 k =-0.2860 0.7536 0.5391 ( 2813 PWs) bands (ev): 1.3103 1.3103 2.4128 2.4128 5.5301 5.5301 6.0747 6.0747 6.9924 6.9924 7.1479 7.1479 8.2648 8.2648 8.6894 8.6894 10.5967 10.5967 11.7055 11.7055 12.7002 12.7002 13.1380 13.1380 k =-0.2860 0.7536 0.5559 ( 2817 PWs) bands (ev): 1.3589 1.3589 2.3550 2.3550 5.5622 5.5622 6.0507 6.0507 7.0133 7.0133 7.1654 7.1654 8.2663 8.2663 8.6438 8.6438 10.6550 10.6550 11.6673 11.6673 12.7687 12.7687 13.1726 13.1726 k =-0.2860 0.7536 0.5728 ( 2813 PWs) bands (ev): 1.4085 1.4085 2.2969 2.2969 5.5932 5.5932 6.0260 6.0260 7.0352 7.0352 7.1811 7.1811 8.2692 8.2692 8.6009 8.6009 10.7143 10.7143 11.6257 11.6257 12.8387 12.8387 13.2047 13.2047 k =-0.2860 0.7536 0.5896 ( 2819 PWs) bands (ev): 1.4590 1.4590 2.2387 2.2387 5.6231 5.6231 6.0007 6.0007 7.0575 7.0575 7.1946 7.1946 8.2736 8.2736 8.5606 8.5606 10.7744 10.7744 11.5809 11.5809 12.9099 12.9099 13.2338 13.2338 k =-0.2860 0.7536 0.6065 ( 2819 PWs) bands (ev): 1.5104 1.5104 2.1805 2.1805 5.6522 5.6522 5.9749 5.9749 7.0798 7.0798 7.2056 7.2056 8.2796 8.2796 8.5232 8.5232 10.8351 10.8351 11.5332 11.5332 12.9813 12.9813 13.2597 13.2597 k =-0.2860 0.7536 0.6233 ( 2817 PWs) bands (ev): 1.5627 1.5627 2.1224 2.1224 5.6806 5.6806 5.9489 5.9489 7.1014 7.1014 7.2137 7.2137 8.2874 8.2874 8.4886 8.4886 10.8963 10.8963 11.4828 11.4828 13.0519 13.0519 13.2816 13.2816 k =-0.2860 0.7536 0.6401 ( 2821 PWs) bands (ev): 1.6158 1.6158 2.0645 2.0645 5.7084 5.7084 5.9226 5.9226 7.1216 7.1216 7.2189 7.2189 8.2969 8.2969 8.4568 8.4568 10.9577 10.9577 11.4301 11.4301 13.1197 13.1197 13.2990 13.2990 k =-0.2860 0.7536 0.6570 ( 2824 PWs) bands (ev): 1.6697 1.6697 2.0069 2.0069 5.7358 5.7358 5.8962 5.8962 7.1398 7.1398 7.2212 7.2212 8.3083 8.3083 8.4280 8.4280 11.0191 11.0191 11.3753 11.3753 13.1818 13.1818 13.3110 13.3110 k =-0.2860 0.7536 0.6738 ( 2824 PWs) bands (ev): 1.7242 1.7242 1.9497 1.9497 5.7628 5.7628 5.8698 5.8698 7.1548 7.1548 7.2212 7.2212 8.3217 8.3217 8.4020 8.4020 11.0804 11.0804 11.3188 11.3188 13.2346 13.2346 13.3165 13.3165 k =-0.2860 0.7536 0.6907 ( 2824 PWs) bands (ev): 1.7791 1.7791 1.8931 1.8931 5.7894 5.7894 5.8435 5.8435 7.1654 7.1654 7.2198 7.2198 8.3369 8.3369 8.3793 8.3793 11.1413 11.1413 11.2608 11.2608 13.2745 13.2745 13.3139 13.3140 k =-0.2860 0.7536 0.7075 ( 2828 PWs) bands (ev): 1.8262 1.8262 1.8454 1.8454 5.8120 5.8120 5.8210 5.8210 7.1693 7.1693 7.2190 7.2190 8.3487 8.3487 8.3650 8.3650 11.2008 11.2008 11.2022 11.2022 13.2975 13.2975 13.3037 13.3037 k =-0.2860 0.7536 0.7075 ( 2828 PWs) bands (ev): 1.8262 1.8262 1.8454 1.8454 5.8120 5.8120 5.8210 5.8210 7.1693 7.1693 7.2190 7.2190 8.3487 8.3487 8.3650 8.3650 11.2008 11.2008 11.2022 11.2022 13.2975 13.2975 13.3037 13.3037 k =-0.2920 0.7379 0.7075 ( 2828 PWs) bands (ev): 1.8380 1.8380 1.8576 1.8576 5.7603 5.7603 5.7692 5.7692 7.1814 7.1814 7.2298 7.2298 8.3794 8.3794 8.3937 8.3937 11.1090 11.1090 11.1095 11.1095 13.2835 13.2835 13.2906 13.2906 k =-0.2979 0.7222 0.7075 ( 2824 PWs) bands (ev): 1.8496 1.8496 1.8696 1.8696 5.7082 5.7082 5.7171 5.7171 7.1923 7.1923 7.2390 7.2390 8.4138 8.4138 8.4260 8.4260 11.0161 11.0161 11.0165 11.0165 13.2689 13.2689 13.2767 13.2767 k =-0.3038 0.7066 0.7075 ( 2822 PWs) bands (ev): 1.8611 1.8611 1.8815 1.8815 5.6559 5.6559 5.6649 5.6649 7.2020 7.2020 7.2470 7.2470 8.4518 8.4518 8.4620 8.4620 10.9222 10.9222 10.9234 10.9234 13.2539 13.2539 13.2622 13.2622 k =-0.3098 0.6909 0.7075 ( 2826 PWs) bands (ev): 1.8724 1.8724 1.8932 1.8932 5.6036 5.6036 5.6127 5.6127 7.2107 7.2107 7.2538 7.2538 8.4937 8.4937 8.5019 8.5019 10.8281 10.8281 10.8301 10.8301 13.2385 13.2385 13.2472 13.2472 k =-0.3157 0.6753 0.7075 ( 2822 PWs) bands (ev): 1.8835 1.8835 1.9046 1.9046 5.5514 5.5514 5.5608 5.5608 7.2185 7.2185 7.2598 7.2598 8.5392 8.5392 8.5455 8.5455 10.7340 10.7340 10.7368 10.7368 13.2226 13.2226 13.2316 13.2316 k =-0.3217 0.6596 0.7075 ( 2820 PWs) bands (ev): 1.8943 1.8943 1.9157 1.9157 5.4995 5.4995 5.5092 5.5092 7.2257 7.2257 7.2650 7.2650 8.5884 8.5884 8.5929 8.5929 10.6400 10.6400 10.6436 10.6436 13.2063 13.2063 13.2154 13.2154 k =-0.3276 0.6439 0.7075 ( 2824 PWs) bands (ev): 1.9048 1.9048 1.9265 1.9265 5.4482 5.4482 5.4582 5.4582 7.2326 7.2326 7.2698 7.2698 8.6412 8.6412 8.6438 8.6438 10.5465 10.5465 10.5509 10.5509 13.1893 13.1893 13.1986 13.1986 k =-0.3336 0.6283 0.7075 ( 2816 PWs) bands (ev): 1.9149 1.9149 1.9368 1.9368 5.3975 5.3975 5.4078 5.4078 7.2393 7.2393 7.2745 7.2745 8.6974 8.6974 8.6982 8.6982 10.4534 10.4534 10.4587 10.4587 13.1718 13.1718 13.1811 13.1811 k =-0.3395 0.6126 0.7075 ( 2832 PWs) bands (ev): 1.9245 1.9245 1.9466 1.9466 5.3477 5.3477 5.3584 5.3584 7.2461 7.2461 7.2794 7.2794 8.7559 8.7559 8.7569 8.7569 10.3610 10.3610 10.3672 10.3672 13.1535 13.1535 13.1630 13.1630 k =-0.3455 0.5970 0.7075 ( 2828 PWs) bands (ev): 1.9337 1.9337 1.9559 1.9559 5.2989 5.2989 5.3099 5.3099 7.2533 7.2533 7.2846 7.2846 8.8167 8.8167 8.8196 8.8196 10.2693 10.2693 10.2767 10.2767 13.1346 13.1346 13.1440 13.1440 k =-0.3514 0.5813 0.7075 ( 2828 PWs) bands (ev): 1.9424 1.9424 1.9646 1.9646 5.2512 5.2512 5.2626 5.2626 7.2612 7.2612 7.2905 7.2905 8.8803 8.8803 8.8851 8.8851 10.1787 10.1787 10.1873 10.1873 13.1149 13.1149 13.1242 13.1242 k =-0.3573 0.5656 0.7075 ( 2826 PWs) bands (ev): 1.9506 1.9506 1.9727 1.9727 5.2048 5.2048 5.2165 5.2165 7.2699 7.2699 7.2972 7.2972 8.9464 8.9464 8.9534 8.9534 10.0891 10.0891 10.0994 10.0994 13.0943 13.0943 13.1036 13.1036 k =-0.3633 0.5500 0.7075 ( 2830 PWs) bands (ev): 1.9582 1.9582 1.9802 1.9802 5.1598 5.1598 5.1718 5.1718 7.2796 7.2796 7.3051 7.3051 9.0145 9.0145 9.0242 9.0242 10.0009 10.0009 10.0133 10.0133 13.0727 13.0727 13.0819 13.0819 k =-0.3692 0.5343 0.7075 ( 2830 PWs) bands (ev): 1.9651 1.9651 1.9870 1.9870 5.1164 5.1164 5.1287 5.1287 7.2906 7.2906 7.3143 7.3143 9.0839 9.0839 9.0969 9.0969 9.9144 9.9144 9.9297 9.9297 13.0501 13.0501 13.0592 13.0592 k =-0.3752 0.5187 0.7075 ( 2838 PWs) bands (ev): 1.9715 1.9715 1.9931 1.9931 5.0746 5.0746 5.0871 5.0871 7.3031 7.3031 7.3249 7.3249 9.1534 9.1534 9.1708 9.1708 9.8303 9.8303 9.8499 9.8499 13.0263 13.0263 13.0352 13.0352 k =-0.3811 0.5030 0.7075 ( 2834 PWs) bands (ev): 1.9772 1.9772 1.9985 1.9985 5.0346 5.0346 5.0472 5.0472 7.3171 7.3171 7.3372 7.3372 9.2203 9.2203 9.2443 9.2443 9.7503 9.7503 9.7762 9.7762 13.0011 13.0011 13.0098 13.0098 k =-0.3871 0.4873 0.7075 ( 2838 PWs) bands (ev): 1.9823 1.9823 2.0032 2.0032 4.9964 4.9964 5.0091 5.0091 7.3329 7.3329 7.3513 7.3513 9.2795 9.2795 9.3134 9.3134 9.6781 9.6781 9.7138 9.7138 12.9743 12.9743 12.9826 12.9826 k =-0.3930 0.4717 0.7075 ( 2826 PWs) bands (ev): 1.9868 1.9868 2.0072 2.0072 4.9601 4.9601 4.9728 4.9728 7.3505 7.3505 7.3673 7.3673 9.3194 9.3194 9.3658 9.3658 9.6261 9.6261 9.6742 9.6742 12.9455 12.9455 12.9534 12.9534 k =-0.3990 0.4560 0.7075 ( 2818 PWs) bands (ev): 1.9907 1.9907 2.0105 2.0105 4.9258 4.9258 4.9383 4.9383 7.3701 7.3701 7.3854 7.3854 9.3240 9.3240 9.3739 9.3739 9.6217 9.6217 9.6734 9.6734 12.9142 12.9142 12.9216 12.9216 k =-0.4049 0.4403 0.7075 ( 2824 PWs) bands (ev): 1.9940 1.9940 2.0131 2.0131 4.8934 4.8934 4.9058 4.9058 7.3918 7.3918 7.4055 7.4055 9.2911 9.2911 9.3316 9.3316 9.6711 9.6711 9.7134 9.7134 12.8799 12.8799 12.8866 12.8866 k =-0.4108 0.4247 0.7075 ( 2824 PWs) bands (ev): 1.9967 1.9967 2.0152 2.0152 4.8631 4.8631 4.8753 4.8753 7.4154 7.4154 7.4277 7.4277 9.2355 9.2355 9.2667 9.2667 9.7463 9.7463 9.7794 9.7794 12.8418 12.8418 12.8476 12.8476 k =-0.4168 0.4090 0.7075 ( 2820 PWs) bands (ev): 1.9990 1.9990 2.0166 2.0166 4.8349 4.8349 4.8467 4.8467 7.4412 7.4412 7.4521 7.4521 9.1698 9.1698 9.1944 9.1944 9.8319 9.8319 9.8588 9.8588 12.7991 12.7991 12.8037 12.8037 k =-0.4227 0.3934 0.7075 ( 2820 PWs) bands (ev): 2.0008 2.0008 2.0175 2.0175 4.8087 4.8087 4.8201 4.8201 7.4691 7.4691 7.4787 7.4787 9.0997 9.0997 9.1200 9.1200 9.9228 9.9228 9.9455 9.9455 12.7509 12.7509 12.7540 12.7540 k =-0.4287 0.3777 0.7075 ( 2808 PWs) bands (ev): 2.0022 2.0022 2.0180 2.0180 4.7846 4.7846 4.7955 4.7955 7.4990 7.4990 7.5073 7.5073 9.0282 9.0282 9.0454 9.0454 10.0168 10.0168 10.0368 10.0368 12.6963 12.6963 12.6977 12.6977 k =-0.4346 0.3620 0.7075 ( 2808 PWs) bands (ev): 2.0033 2.0033 2.0180 2.0180 4.7626 4.7626 4.7729 4.7729 7.5309 7.5309 7.5380 7.5380 8.9565 8.9565 8.9715 8.9715 10.1131 10.1131 10.1310 10.1310 12.6342 12.6342 12.6348 12.6348 k =-0.4406 0.3464 0.7075 ( 2812 PWs) bands (ev): 2.0040 2.0040 2.0176 2.0176 4.7426 4.7426 4.7522 4.7522 7.5646 7.5646 7.5705 7.5705 8.8856 8.8856 8.8988 8.8988 10.2108 10.2108 10.2273 10.2273 12.5636 12.5636 12.5661 12.5661 k =-0.4465 0.3307 0.7075 ( 2808 PWs) bands (ev): 2.0046 2.0046 2.0170 2.0170 4.7247 4.7247 4.7335 4.7335 7.5998 7.5998 7.6047 7.6047 8.8162 8.8162 8.8278 8.8278 10.3093 10.3093 10.3247 10.3247 12.4865 12.4865 12.4909 12.4909 k =-0.4524 0.3151 0.7075 ( 2808 PWs) bands (ev): 2.0049 2.0049 2.0161 2.0161 4.7088 4.7088 4.7168 4.7168 7.6364 7.6364 7.6403 7.6403 8.7487 8.7487 8.7590 8.7590 10.4080 10.4080 10.4225 10.4225 12.4041 12.4041 12.4101 12.4101 k =-0.4584 0.2994 0.7075 ( 2804 PWs) bands (ev): 2.0052 2.0052 2.0151 2.0151 4.6949 4.6949 4.7021 4.7021 7.6739 7.6739 7.6768 7.6768 8.6837 8.6837 8.6929 8.6929 10.5061 10.5061 10.5197 10.5197 12.3179 12.3179 12.3252 12.3252 k =-0.4643 0.2837 0.7075 ( 2804 PWs) bands (ev): 2.0054 2.0054 2.0140 2.0140 4.6829 4.6829 4.6892 4.6892 7.7117 7.7117 7.7138 7.7138 8.6221 8.6221 8.6301 8.6301 10.6025 10.6025 10.6153 10.6153 12.2300 12.2300 12.2382 12.2382 k =-0.4703 0.2681 0.7075 ( 2796 PWs) bands (ev): 2.0056 2.0056 2.0128 2.0128 4.6730 4.6730 4.6783 4.6783 7.7490 7.7490 7.7503 7.7503 8.5646 8.5646 8.5716 8.5716 10.6956 10.6956 10.7075 10.7075 12.1429 12.1429 12.1515 12.1515 k =-0.4762 0.2524 0.7075 ( 2800 PWs) bands (ev): 2.0058 2.0058 2.0117 2.0117 4.6650 4.6650 4.6693 4.6693 7.7844 7.7844 7.7851 7.7851 8.5128 8.5128 8.5186 8.5186 10.7832 10.7832 10.7938 10.7938 12.0598 12.0598 12.0682 12.0682 k =-0.4822 0.2368 0.7075 ( 2800 PWs) bands (ev): 2.0061 2.0061 2.0105 2.0105 4.6589 4.6589 4.6622 4.6622 7.8163 7.8163 7.8165 7.8165 8.4682 8.4682 8.4728 8.4728 10.8618 10.8618 10.8708 10.8708 11.9847 11.9847 11.9923 11.9923 k =-0.4881 0.2211 0.7075 ( 2804 PWs) bands (ev): 2.0066 2.0066 2.0095 2.0095 4.6547 4.6547 4.6569 4.6569 7.8422 7.8422 7.8422 7.8422 8.4334 8.4334 8.4367 8.4367 10.9264 10.9264 10.9332 10.9332 11.9234 11.9234 11.9292 11.9292 k =-0.4941 0.2054 0.7075 ( 2808 PWs) bands (ev): 2.0071 2.0071 2.0086 2.0086 4.6525 4.6525 4.6535 4.6535 7.8593 7.8593 7.8594 7.8594 8.4112 8.4112 8.4129 8.4129 10.9706 10.9706 10.9743 10.9743 11.8827 11.8827 11.8860 11.8860 k =-0.5000 0.1898 0.7075 ( 2808 PWs) bands (ev): 2.0078 2.0078 2.0078 2.0078 4.6521 4.6521 4.6521 4.6521 7.8655 7.8655 7.8655 7.8655 8.4040 8.4040 8.4040 8.4040 10.9876 10.9876 10.9876 10.9876 11.8694 11.8694 11.8694 11.8694 k =-0.5000 0.1898 0.7075 ( 2808 PWs) bands (ev): 2.0078 2.0078 2.0078 2.0078 4.6521 4.6521 4.6521 4.6521 7.8655 7.8655 7.8655 7.8655 8.4040 8.4040 8.4040 8.4040 10.9876 10.9876 10.9876 10.9876 11.8694 11.8694 11.8694 11.8694 k =-0.5000 0.1898 0.6907 ( 2804 PWs) bands (ev): 1.9143 1.9143 2.1004 2.1004 4.5652 4.5652 4.7421 4.7421 7.8644 7.8644 7.8699 7.8699 8.3481 8.3481 8.4612 8.4612 10.9096 10.9096 11.0665 11.0665 11.8145 11.8145 11.9237 11.9237 k =-0.5000 0.1898 0.6738 ( 2810 PWs) bands (ev): 1.8207 1.8207 2.1915 2.1915 4.4826 4.4826 4.8347 4.8347 7.8666 7.8666 7.8777 7.8777 8.2934 8.2934 8.5195 8.5195 10.8327 10.8327 11.1462 11.1462 11.7592 11.7592 11.9770 11.9770 k =-0.5000 0.1898 0.6570 ( 2806 PWs) bands (ev): 1.7273 1.7273 2.2802 2.2802 4.4052 4.4052 4.9291 4.9291 7.8722 7.8722 7.8890 7.8890 8.2400 8.2400 8.5789 8.5789 10.7571 10.7571 11.2266 11.2266 11.7035 11.7035 12.0285 12.0285 k =-0.5000 0.1898 0.6401 ( 2808 PWs) bands (ev): 1.6346 1.6346 2.3651 2.3651 4.3344 4.3344 5.0247 5.0247 7.8810 7.8810 7.9036 7.9036 8.1880 8.1880 8.6393 8.6393 10.6828 10.6828 11.3074 11.3074 11.6472 11.6472 12.0769 12.0769 k =-0.5000 0.1898 0.6233 ( 2808 PWs) bands (ev): 1.5428 1.5428 2.4448 2.4448 4.2719 4.2719 5.1212 5.1212 7.8930 7.8930 7.9217 7.9217 8.1375 8.1375 8.7007 8.7007 10.6100 10.6100 11.3886 11.3886 11.5901 11.5901 12.1203 12.1203 k =-0.5000 0.1898 0.6065 ( 2804 PWs) bands (ev): 1.4522 1.4522 2.5174 2.5174 4.2196 4.2196 5.2179 5.2179 7.9082 7.9082 7.9433 7.9433 8.0886 8.0886 8.7631 8.7631 10.5388 10.5388 11.4697 11.4697 11.5322 11.5322 12.1559 12.1559 k =-0.5000 0.1898 0.5896 ( 2800 PWs) bands (ev): 1.3629 1.3629 2.5806 2.5806 4.1800 4.1800 5.3144 5.3144 7.9264 7.9264 7.9682 7.9682 8.0413 8.0413 8.8264 8.8264 10.4694 10.4694 11.4723 11.4723 11.5514 11.5514 12.1799 12.1799 k =-0.5000 0.1898 0.5728 ( 2804 PWs) bands (ev): 1.2752 1.2752 2.6322 2.6322 4.1554 4.1554 5.4102 5.4102 7.9476 7.9476 7.9951 7.9951 7.9975 7.9975 8.8905 8.8905 10.4019 10.4019 11.4116 11.4116 11.6323 11.6323 12.1879 12.1879 k =-0.5000 0.1898 0.5559 ( 2802 PWs) bands (ev): 1.1891 1.1891 2.6699 2.6699 4.1481 4.1481 5.5050 5.5050 7.9519 7.9519 7.9722 7.9722 8.0285 8.0285 8.9554 8.9554 10.3364 10.3364 11.3492 11.3492 11.7127 11.7127 12.1764 12.1764 k =-0.5000 0.1898 0.5391 ( 2804 PWs) bands (ev): 1.1049 1.1049 2.6922 2.6922 4.1596 4.1596 5.5981 5.5981 7.9107 7.9107 7.9990 7.9990 8.0637 8.0637 9.0211 9.0211 10.2731 10.2731 11.2852 11.2852 11.7924 11.7924 12.1441 12.1441 k =-0.5000 0.1898 0.5222 ( 2808 PWs) bands (ev): 1.0225 1.0225 2.6989 2.6989 4.1904 4.1904 5.6893 5.6893 7.8716 7.8716 8.0286 8.0286 8.1023 8.1023 9.0874 9.0874 10.2122 10.2122 11.2199 11.2199 11.8710 11.8710 12.0927 12.0927 k =-0.5000 0.1898 0.5054 ( 2800 PWs) bands (ev): 0.9422 0.9422 2.6907 2.6907 4.2397 4.2397 5.7779 5.7779 7.8348 7.8348 8.0609 8.0609 8.1444 8.1444 9.1543 9.1543 10.1538 10.1538 11.1535 11.1535 11.9477 11.9477 12.0262 12.0262 k =-0.5000 0.1898 0.4885 ( 2808 PWs) bands (ev): 0.8639 0.8639 2.6696 2.6696 4.3057 4.3057 5.8635 5.8635 7.8006 7.8006 8.0955 8.0955 8.1897 8.1897 9.2216 9.2216 10.0982 10.0982 11.0864 11.0864 11.9443 11.9443 12.0260 12.0260 k =-0.5000 0.1898 0.4717 ( 2808 PWs) bands (ev): 0.7877 0.7877 2.6378 2.6378 4.3862 4.3862 5.9454 5.9454 7.7692 7.7692 8.1322 8.1322 8.2385 8.2385 9.2893 9.2893 10.0455 10.0455 11.0195 11.0195 11.8568 11.8568 12.0992 12.0992 k =-0.5000 0.1898 0.4548 ( 2812 PWs) bands (ev): 0.7138 0.7138 2.5977 2.5977 4.4787 4.4787 6.0233 6.0233 7.7408 7.7408 8.1709 8.1709 8.2905 8.2905 9.3572 9.3572 9.9960 9.9960 10.9532 10.9532 11.7622 11.7622 12.1707 12.1707 k =-0.5000 0.1898 0.4380 ( 2812 PWs) bands (ev): 0.6421 0.6421 2.5516 2.5516 4.5812 4.5812 6.0966 6.0966 7.7156 7.7156 8.2113 8.2113 8.3457 8.3457 9.4250 9.4250 9.9501 9.9501 10.8883 10.8883 11.6630 11.6630 12.2394 12.2394 k =-0.5000 0.1898 0.4211 ( 2816 PWs) bands (ev): 0.5728 0.5728 2.5011 2.5011 4.6919 4.6919 6.1648 6.1648 7.6938 7.6938 8.2530 8.2530 8.4042 8.4042 9.4925 9.4925 9.9082 9.9082 10.8256 10.8256 11.5607 11.5607 12.3050 12.3050 k =-0.5000 0.1898 0.4043 ( 2812 PWs) bands (ev): 0.5058 0.5058 2.4478 2.4478 4.8093 4.8093 6.2273 6.2273 7.6754 7.6754 8.2956 8.2956 8.4659 8.4659 9.5592 9.5592 9.8707 9.8707 10.7657 10.7657 11.4565 11.4565 12.3667 12.3667 k =-0.5000 0.1898 0.3875 ( 2820 PWs) bands (ev): 0.4413 0.4413 2.3929 2.3929 4.9324 4.9324 6.2839 6.2839 7.6605 7.6605 8.3387 8.3387 8.5306 8.5306 9.6243 9.6243 9.8385 9.8385 10.7094 10.7094 11.3511 11.3511 12.4240 12.4240 k =-0.5000 0.1898 0.3706 ( 2826 PWs) bands (ev): 0.3792 0.3792 2.3373 2.3373 5.0601 5.0601 6.3342 6.3342 7.6491 7.6491 8.3818 8.3818 8.5984 8.5984 9.6858 9.6858 9.8138 9.8138 10.6572 10.6572 11.2454 11.2454 12.4761 12.4761 k =-0.5000 0.1898 0.3538 ( 2824 PWs) bands (ev): 0.3195 0.3195 2.2816 2.2816 5.1917 5.1917 6.3782 6.3782 7.6411 7.6411 8.4242 8.4242 8.6692 8.6692 9.7347 9.7347 9.8052 9.8052 10.6098 10.6098 11.1404 11.1404 12.5223 12.5223 k =-0.5000 0.1898 0.3369 ( 2832 PWs) bands (ev): 0.2625 0.2625 2.2265 2.2265 5.3268 5.3268 6.4157 6.4157 7.6361 7.6361 8.4652 8.4652 8.7428 8.7428 9.7483 9.7483 9.8352 9.8352 10.5675 10.5675 11.0370 11.0370 12.5617 12.5617 k =-0.5000 0.1898 0.3201 ( 2836 PWs) bands (ev): 0.2080 0.2080 2.1724 2.1724 5.4647 5.4647 6.4471 6.4471 7.6338 7.6338 8.5043 8.5043 8.8192 8.8192 9.7453 9.7453 9.8843 9.8843 10.5307 10.5307 10.9365 10.9365 12.5933 12.5933 k =-0.5000 0.1898 0.3032 ( 2838 PWs) bands (ev): 0.1561 0.1561 2.1198 2.1198 5.6052 5.6052 6.4726 6.4726 7.6337 7.6337 8.5406 8.5406 8.8982 8.8982 9.7448 9.7448 9.9315 9.9315 10.4996 10.4996 10.8411 10.8411 12.6162 12.6162 k =-0.5000 0.1898 0.2864 ( 2832 PWs) bands (ev): 0.1068 0.1068 2.0688 2.0688 5.7477 5.7477 6.4927 6.4927 7.6351 7.6351 8.5736 8.5736 8.9797 8.9797 9.7510 9.7510 9.9700 9.9700 10.4743 10.4743 10.7541 10.7541 12.6292 12.6292 k =-0.5000 0.1898 0.2695 ( 2830 PWs) bands (ev): 0.0602 0.0602 2.0199 2.0199 5.8921 5.8921 6.5081 6.5081 7.6376 7.6376 8.6026 8.6026 9.0635 9.0635 9.7649 9.7649 9.9936 9.9936 10.4546 10.4546 10.6807 10.6807 12.6316 12.6316 k =-0.5000 0.1898 0.2527 ( 2826 PWs) bands (ev): 0.0163 0.0163 1.9731 1.9731 6.0380 6.0380 6.5192 6.5192 7.6407 7.6407 8.6272 8.6272 9.1494 9.1494 9.7870 9.7870 9.9954 9.9954 10.4399 10.4399 10.6276 10.6276 12.6224 12.6224 k =-0.5000 0.1898 0.2358 ( 2822 PWs) bands (ev): -0.0250 -0.0250 1.9287 1.9287 6.1853 6.1853 6.5268 6.5268 7.6438 7.6438 8.6475 8.6475 9.2372 9.2372 9.8169 9.8169 9.9701 9.9701 10.4299 10.4299 10.6002 10.6002 12.6012 12.6012 k =-0.5000 0.1898 0.2190 ( 2822 PWs) bands (ev): -0.0634 -0.0634 1.8868 1.8868 6.3335 6.3335 6.5315 6.5315 7.6465 7.6465 8.6634 8.6634 9.3265 9.3265 9.8525 9.8525 9.9192 9.9192 10.4245 10.4245 10.5979 10.5979 12.5679 12.5679 k =-0.5000 0.1898 0.2022 ( 2822 PWs) bands (ev): -0.0991 -0.0991 1.8476 1.8476 6.4825 6.4825 6.5339 6.5339 7.6487 7.6487 8.6753 8.6753 9.4169 9.4169 9.8340 9.8340 9.9070 9.9070 10.4238 10.4238 10.6145 10.6145 12.5231 12.5231 k =-0.5000 0.1898 0.1853 ( 2824 PWs) bands (ev): -0.1321 -0.1321 1.8112 1.8112 6.5343 6.5343 6.6321 6.6321 7.6501 7.6501 8.6837 8.6837 9.5073 9.5073 9.7453 9.7453 9.9561 9.9561 10.4273 10.4273 10.6427 10.6427 12.4677 12.4677 k =-0.5000 0.1898 0.1685 ( 2816 PWs) bands (ev): -0.1622 -0.1622 1.7776 1.7776 6.5335 6.5335 6.7819 6.7819 7.6508 7.6508 8.6891 8.6891 9.5889 9.5889 9.6525 9.6525 10.0126 10.0126 10.4344 10.4344 10.6771 10.6771 12.4031 12.4031 k =-0.5000 0.1898 0.1516 ( 2810 PWs) bands (ev): -0.1895 -0.1895 1.7470 1.7470 6.5317 6.5317 6.9316 6.9316 7.6508 7.6508 8.6922 8.6922 9.5244 9.5244 9.6975 9.6975 10.0732 10.0732 10.4443 10.4443 10.7140 10.7140 12.3313 12.3313 k =-0.5000 0.1898 0.1348 ( 2810 PWs) bands (ev): -0.2140 -0.2140 1.7195 1.7195 6.5294 6.5294 7.0808 7.0808 7.6501 7.6501 8.6935 8.6935 9.4101 9.4101 9.7857 9.7857 10.1362 10.1362 10.4564 10.4564 10.7509 10.7509 12.2544 12.2544 k =-0.5000 0.1898 0.1179 ( 2808 PWs) bands (ev): -0.2356 -0.2356 1.6950 1.6950 6.5266 6.5266 7.2293 7.2293 7.6489 7.6489 8.6935 8.6935 9.2903 9.2903 9.8730 9.8730 10.1996 10.1996 10.4700 10.4700 10.7862 10.7862 12.1749 12.1749 k =-0.5000 0.1898 0.1011 ( 2796 PWs) bands (ev): -0.2544 -0.2544 1.6737 1.6737 6.5239 6.5239 7.3763 7.3763 7.6474 7.6474 8.6926 8.6926 9.1673 9.1673 9.9568 9.9568 10.2611 10.2611 10.4850 10.4850 10.8188 10.8188 12.0956 12.0956 k =-0.5000 0.1898 0.0842 ( 2796 PWs) bands (ev): -0.2703 -0.2703 1.6556 1.6556 6.5212 6.5212 7.5210 7.5210 7.6458 7.6458 8.6913 8.6913 9.0426 9.0426 10.0351 10.0351 10.3180 10.3180 10.5013 10.5013 10.8477 10.8477 12.0192 12.0192 k =-0.5000 0.1898 0.0674 ( 2780 PWs) bands (ev): -0.2833 -0.2833 1.6408 1.6408 6.5188 6.5188 7.6440 7.6440 7.6622 7.6622 8.6898 8.6898 8.9179 8.9179 10.1055 10.1055 10.3670 10.3670 10.5190 10.5191 10.8723 10.8723 11.9491 11.9491 k =-0.5000 0.1898 0.0505 ( 2782 PWs) bands (ev): -0.2935 -0.2935 1.6292 1.6292 6.5168 6.5168 7.6428 7.6428 7.7968 7.7968 8.6885 8.6885 8.7958 8.7958 10.1652 10.1652 10.4050 10.4050 10.5380 10.5380 10.8921 10.8921 11.8889 11.8889 k =-0.5000 0.1898 0.0337 ( 2794 PWs) bands (ev): -0.3007 -0.3007 1.6209 1.6209 6.5153 6.5153 7.6417 7.6417 7.9194 7.9194 8.6820 8.6820 8.6875 8.6875 10.2111 10.2111 10.4307 10.4307 10.5563 10.5563 10.9066 10.9066 11.8421 11.8421 k =-0.5000 0.1898 0.0168 ( 2794 PWs) bands (ev): -0.3051 -0.3051 1.6159 1.6159 6.5144 6.5144 7.6410 7.6410 8.0158 8.0158 8.5911 8.5911 8.6867 8.6867 10.2401 10.2401 10.4449 10.4449 10.5699 10.5699 10.9154 10.9154 11.8124 11.8124 k =-0.5000 0.1898 0.0000 ( 2798 PWs) bands (ev): -0.3065 -0.3065 1.6143 1.6143 6.5141 6.5141 7.6408 7.6408 8.0557 8.0557 8.5529 8.5529 8.6864 8.6864 10.2501 10.2501 10.4494 10.4494 10.5750 10.5750 10.9184 10.9184 11.8022 11.8022 k = 0.0000 0.0000 0.7075 ( 2844 PWs) bands (ev): 1.4474 1.4474 1.4474 1.4474 6.0596 6.0596 6.0596 6.0596 7.2977 7.2977 7.2977 7.2977 7.6051 7.6051 7.6051 7.6051 12.8659 12.8659 12.8659 12.8659 12.9534 12.9534 12.9534 12.9534 k =-0.0156 0.0059 0.7075 ( 2842 PWs) bands (ev): 1.4485 1.4485 1.4485 1.4485 6.0556 6.0556 6.0556 6.0556 7.2987 7.2987 7.2987 7.2987 7.6075 7.6075 7.6075 7.6075 12.8602 12.8602 12.8602 12.8602 12.9525 12.9525 12.9525 12.9525 k =-0.0312 0.0119 0.7075 ( 2830 PWs) bands (ev): 1.4516 1.4516 1.4516 1.4516 6.0437 6.0437 6.0437 6.0437 7.3019 7.3019 7.3019 7.3019 7.6145 7.6145 7.6145 7.6145 12.8432 12.8432 12.8432 12.8432 12.9500 12.9500 12.9500 12.9500 k =-0.0469 0.0178 0.7075 ( 2826 PWs) bands (ev): 1.4568 1.4568 1.4568 1.4568 6.0243 6.0243 6.0243 6.0243 7.3072 7.3072 7.3072 7.3072 7.6259 7.6259 7.6259 7.6259 12.8147 12.8147 12.8147 12.8147 12.9466 12.9466 12.9466 12.9466 k =-0.0625 0.0237 0.7075 ( 2834 PWs) bands (ev): 1.4641 1.4641 1.4641 1.4641 5.9976 5.9976 5.9976 5.9976 7.3146 7.3146 7.3146 7.3146 7.6414 7.6414 7.6414 7.6414 12.7753 12.7753 12.7753 12.7753 12.9426 12.9426 12.9426 12.9426 k =-0.0781 0.0297 0.7075 ( 2834 PWs) bands (ev): 1.4734 1.4734 1.4734 1.4734 5.9642 5.9642 5.9642 5.9642 7.3241 7.3241 7.3241 7.3241 7.6607 7.6607 7.6607 7.6607 12.7259 12.7259 12.7259 12.7259 12.9382 12.9382 12.9382 12.9382 k =-0.0938 0.0356 0.7075 ( 2834 PWs) bands (ev): 1.4846 1.4846 1.4846 1.4846 5.9247 5.9247 5.9247 5.9247 7.3356 7.3356 7.3356 7.3356 7.6834 7.6834 7.6834 7.6834 12.6676 12.6676 12.6676 12.6676 12.9334 12.9334 12.9334 12.9334 k =-0.1094 0.0415 0.7075 ( 2824 PWs) bands (ev): 1.4978 1.4978 1.4978 1.4978 5.8797 5.8797 5.8797 5.8797 7.3490 7.3490 7.3490 7.3490 7.7090 7.7090 7.7090 7.7090 12.6016 12.6016 12.6016 12.6016 12.9281 12.9281 12.9281 12.9281 k =-0.1250 0.0474 0.7075 ( 2820 PWs) bands (ev): 1.5129 1.5129 1.5129 1.5129 5.8299 5.8299 5.8299 5.8299 7.3644 7.3644 7.3644 7.3644 7.7371 7.7371 7.7371 7.7371 12.5292 12.5292 12.5292 12.5292 12.9222 12.9222 12.9222 12.9222 k =-0.1406 0.0534 0.7075 ( 2824 PWs) bands (ev): 1.5297 1.5297 1.5297 1.5297 5.7760 5.7760 5.7760 5.7760 7.3815 7.3815 7.3815 7.3815 7.7673 7.7673 7.7673 7.7673 12.4514 12.4514 12.4514 12.4514 12.9150 12.9150 12.9150 12.9150 k =-0.1562 0.0593 0.7075 ( 2816 PWs) bands (ev): 1.5483 1.5483 1.5483 1.5483 5.7186 5.7186 5.7186 5.7186 7.4004 7.4004 7.4004 7.4004 7.7994 7.7994 7.7994 7.7994 12.3695 12.3695 12.3695 12.3695 12.9059 12.9059 12.9059 12.9059 k =-0.1719 0.0652 0.7075 ( 2812 PWs) bands (ev): 1.5684 1.5684 1.5684 1.5684 5.6582 5.6582 5.6582 5.6582 7.4210 7.4210 7.4210 7.4210 7.8329 7.8329 7.8329 7.8329 12.2844 12.2844 12.2844 12.2844 12.8933 12.8933 12.8933 12.8933 k =-0.1875 0.0712 0.7075 ( 2816 PWs) bands (ev): 1.5901 1.5901 1.5901 1.5901 5.5955 5.5955 5.5955 5.5955 7.4431 7.4431 7.4431 7.4431 7.8676 7.8676 7.8676 7.8676 12.1971 12.1971 12.1971 12.1971 12.8752 12.8752 12.8752 12.8752 k =-0.2031 0.0771 0.7075 ( 2808 PWs) bands (ev): 1.6132 1.6132 1.6132 1.6132 5.5311 5.5311 5.5311 5.5311 7.4666 7.4666 7.4666 7.4666 7.9032 7.9032 7.9032 7.9032 12.1084 12.1084 12.1084 12.1084 12.8485 12.8485 12.8485 12.8485 k =-0.2188 0.0830 0.7075 ( 2804 PWs) bands (ev): 1.6375 1.6375 1.6375 1.6375 5.4655 5.4655 5.4655 5.4655 7.4913 7.4913 7.4913 7.4913 7.9394 7.9394 7.9394 7.9394 12.0191 12.0191 12.0191 12.0191 12.8099 12.8099 12.8099 12.8099 k =-0.2344 0.0890 0.7075 ( 2804 PWs) bands (ev): 1.6628 1.6628 1.6628 1.6628 5.3991 5.3991 5.3991 5.3991 7.5171 7.5171 7.5171 7.5171 7.9761 7.9761 7.9761 7.9761 11.9300 11.9300 11.9300 11.9300 12.7577 12.7577 12.7577 12.7577 k =-0.2500 0.0949 0.7075 ( 2804 PWs) bands (ev): 1.6891 1.6891 1.6891 1.6891 5.3326 5.3326 5.3326 5.3326 7.5437 7.5437 7.5437 7.5437 8.0130 8.0130 8.0130 8.0130 11.8416 11.8416 11.8416 11.8416 12.6937 12.6937 12.6937 12.6937 k =-0.2656 0.1008 0.7075 ( 2796 PWs) bands (ev): 1.7160 1.7160 1.7160 1.7160 5.2665 5.2665 5.2665 5.2665 7.5711 7.5711 7.5711 7.5711 8.0498 8.0498 8.0498 8.0498 11.7547 11.7547 11.7547 11.7547 12.6216 12.6216 12.6216 12.6216 k =-0.2812 0.1067 0.7075 ( 2796 PWs) bands (ev): 1.7434 1.7434 1.7434 1.7434 5.2012 5.2012 5.2012 5.2012 7.5989 7.5989 7.5989 7.5989 8.0862 8.0862 8.0862 8.0862 11.6698 11.6698 11.6698 11.6698 12.5452 12.5452 12.5452 12.5452 k =-0.2969 0.1127 0.7075 ( 2798 PWs) bands (ev): 1.7711 1.7711 1.7711 1.7711 5.1373 5.1373 5.1373 5.1373 7.6270 7.6270 7.6270 7.6270 8.1222 8.1222 8.1222 8.1222 11.5875 11.5875 11.5875 11.5875 12.4676 12.4676 12.4676 12.4676 k =-0.3125 0.1186 0.7075 ( 2802 PWs) bands (ev): 1.7987 1.7987 1.7987 1.7987 5.0753 5.0753 5.0753 5.0753 7.6549 7.6549 7.6549 7.6549 8.1573 8.1573 8.1573 8.1573 11.5084 11.5084 11.5084 11.5084 12.3908 12.3908 12.3908 12.3908 k =-0.3281 0.1245 0.7075 ( 2806 PWs) bands (ev): 1.8260 1.8260 1.8260 1.8260 5.0156 5.0156 5.0156 5.0156 7.6825 7.6825 7.6825 7.6825 8.1913 8.1913 8.1913 8.1913 11.4330 11.4330 11.4330 11.4330 12.3165 12.3165 12.3165 12.3165 k =-0.3438 0.1305 0.7075 ( 2810 PWs) bands (ev): 1.8526 1.8526 1.8526 1.8526 4.9588 4.9588 4.9588 4.9588 7.7094 7.7094 7.7094 7.7094 8.2239 8.2239 8.2239 8.2239 11.3618 11.3618 11.3618 11.3618 12.2456 12.2456 12.2456 12.2456 k =-0.3594 0.1364 0.7075 ( 2808 PWs) bands (ev): 1.8782 1.8782 1.8782 1.8782 4.9053 4.9053 4.9053 4.9053 7.7353 7.7353 7.7353 7.7353 8.2547 8.2547 8.2547 8.2547 11.2954 11.2954 11.2954 11.2954 12.1791 12.1791 12.1791 12.1791 k =-0.3750 0.1423 0.7075 ( 2810 PWs) bands (ev): 1.9025 1.9025 1.9025 1.9025 4.8557 4.8557 4.8557 4.8557 7.7598 7.7598 7.7598 7.7598 8.2836 8.2836 8.2836 8.2836 11.2343 11.2343 11.2343 11.2343 12.1177 12.1177 12.1177 12.1177 k =-0.3906 0.1483 0.7075 ( 2810 PWs) bands (ev): 1.9251 1.9251 1.9251 1.9251 4.8105 4.8105 4.8105 4.8105 7.7826 7.7826 7.7826 7.7826 8.3100 8.3100 8.3100 8.3100 11.1789 11.1789 11.1789 11.1789 12.0619 12.0619 12.0619 12.0619 k =-0.4062 0.1542 0.7075 ( 2806 PWs) bands (ev): 1.9457 1.9457 1.9457 1.9457 4.7701 4.7701 4.7701 4.7701 7.8032 7.8032 7.8032 7.8032 8.3338 8.3338 8.3338 8.3338 11.1297 11.1297 11.1297 11.1297 12.0125 12.0125 12.0125 12.0125 k =-0.4219 0.1601 0.7075 ( 2802 PWs) bands (ev): 1.9638 1.9638 1.9638 1.9638 4.7351 4.7351 4.7351 4.7351 7.8214 7.8214 7.8214 7.8214 8.3545 8.3545 8.3545 8.3545 11.0873 11.0873 11.0873 11.0873 11.9697 11.9697 11.9697 11.9697 k =-0.4375 0.1661 0.7075 ( 2804 PWs) bands (ev): 1.9792 1.9792 1.9792 1.9792 4.7057 4.7057 4.7057 4.7057 7.8368 7.8368 7.8368 7.8368 8.3719 8.3719 8.3719 8.3719 11.0519 11.0519 11.0519 11.0519 11.9341 11.9341 11.9341 11.9341 k =-0.4531 0.1720 0.7075 ( 2804 PWs) bands (ev): 1.9915 1.9915 1.9915 1.9915 4.6825 4.6825 4.6825 4.6825 7.8491 7.8491 7.8491 7.8491 8.3858 8.3858 8.3858 8.3858 11.0240 11.0240 11.0240 11.0240 11.9060 11.9060 11.9060 11.9060 k =-0.4688 0.1779 0.7075 ( 2800 PWs) bands (ev): 2.0005 2.0005 2.0005 2.0005 4.6657 4.6657 4.6657 4.6657 7.8581 7.8581 7.8581 7.8581 8.3959 8.3959 8.3959 8.3959 11.0038 11.0038 11.0038 11.0038 11.8858 11.8858 11.8858 11.8858 k =-0.4844 0.1838 0.7075 ( 2804 PWs) bands (ev): 2.0059 2.0059 2.0059 2.0059 4.6555 4.6555 4.6555 4.6555 7.8636 7.8636 7.8636 7.8636 8.4020 8.4020 8.4020 8.4020 10.9917 10.9917 10.9917 10.9917 11.8735 11.8735 11.8735 11.8735 k =-0.5000 0.1898 0.7075 ( 2808 PWs) bands (ev): 2.0078 2.0078 2.0078 2.0078 4.6521 4.6521 4.6521 4.6521 7.8655 7.8655 7.8655 7.8655 8.4040 8.4040 8.4040 8.4040 10.9876 10.9876 10.9876 10.9876 11.8694 11.8694 11.8694 11.8694 Writing output data file ZrSi.save init_run : 0.11s CPU 0.24s WALL ( 1 calls) electrons : 99.53s CPU 101.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.52s CPU 101.48s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 446 calls) cegterg : 89.46s CPU 91.09s WALL ( 850 calls) Called by sum_band: Called by *egterg: h_psi : 51.82s CPU 53.25s WALL ( 13846 calls) s_psi : 2.24s CPU 2.31s WALL ( 13846 calls) g_psi : 0.12s CPU 0.15s WALL ( 12550 calls) cdiaghg : 34.56s CPU 35.18s WALL ( 12996 calls) cegterg:over : 2.68s CPU 2.66s WALL ( 12550 calls) cegterg:upda : 2.23s CPU 2.13s WALL ( 12550 calls) cegterg:last : 1.22s CPU 1.25s WALL ( 2524 calls) cdiaghg:chol : 1.76s CPU 1.82s WALL ( 12996 calls) cdiaghg:inve : 0.51s CPU 0.56s WALL ( 12996 calls) cdiaghg:para : 2.29s CPU 2.33s WALL ( 25992 calls) Called by h_psi: h_psi:vloc : 45.78s CPU 46.85s WALL ( 13846 calls) h_psi:vnl : 5.96s CPU 6.32s WALL ( 13846 calls) add_vuspsi : 3.05s CPU 3.24s WALL ( 13846 calls) General routines calbec : 2.89s CPU 3.05s WALL ( 13846 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 43.43s CPU 44.59s WALL ( 755936 calls) davcio : 0.14s CPU 0.13s WALL ( 892 calls) Parallel routines fft_scatter : 16.73s CPU 17.21s WALL ( 755951 calls) PWSCF : 1m48.83s CPU 2m 9.78s WALL This run was terminated on: 21:18: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=