Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16: 6 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: ./ZrSi2.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 43 43 12 900 900 146 Max 45 45 13 902 902 149 Sum 1565 1565 467 32443 32443 5327 bravais-lattice index = 14 lattice parameter (alat) = 14.3823 a.u. unit-cell volume = 679.9264 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 14.382292 celldm(2)= 1.000000 celldm(3)= 0.482211 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.880547 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.880547 0.473959 0.000000 ) a(3) = ( 0.000000 0.000000 0.482211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.857855 -0.000000 ) b(2) = ( 0.000000 2.109887 -0.000000 ) b(3) = ( 0.000000 0.000000 2.073783 ) 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 ) ( -0.2411053 ) 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 ) ( 0.2411053 ) 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= 420 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 2) = ( 0.0059084 0.0234432 -0.0000000), wk = 0.0023810 k( 3) = ( 0.0118169 0.0468864 -0.0000000), wk = 0.0023810 k( 4) = ( 0.0177253 0.0703296 -0.0000000), wk = 0.0023810 k( 5) = ( 0.0236338 0.0937728 -0.0000000), wk = 0.0023810 k( 6) = ( 0.0295422 0.1172159 -0.0000000), wk = 0.0023810 k( 7) = ( 0.0354507 0.1406591 -0.0000000), wk = 0.0023810 k( 8) = ( 0.0413591 0.1641024 -0.0000000), wk = 0.0023810 k( 9) = ( 0.0472676 0.1875455 -0.0000000), wk = 0.0023810 k( 10) = ( 0.0531760 0.2109887 -0.0000000), wk = 0.0023810 k( 11) = ( 0.0590845 0.2344319 -0.0000000), wk = 0.0023810 k( 12) = ( 0.0649929 0.2578751 -0.0000000), wk = 0.0023810 k( 13) = ( 0.0709014 0.2813183 -0.0000000), wk = 0.0023810 k( 14) = ( 0.0768098 0.3047615 -0.0000000), wk = 0.0023810 k( 15) = ( 0.0827182 0.3282047 -0.0000000), wk = 0.0023810 k( 16) = ( 0.0886267 0.3516479 -0.0000000), wk = 0.0023810 k( 17) = ( 0.0945351 0.3750911 -0.0000000), wk = 0.0023810 k( 18) = ( 0.1004436 0.3985342 -0.0000000), wk = 0.0023810 k( 19) = ( 0.1063520 0.4219774 -0.0000000), wk = 0.0023810 k( 20) = ( 0.1122605 0.4454207 -0.0000000), wk = 0.0023810 k( 21) = ( 0.1181689 0.4688638 -0.0000000), wk = 0.0023810 k( 22) = ( 0.1240774 0.4923070 -0.0000000), wk = 0.0023810 k( 23) = ( 0.1299858 0.5157502 -0.0000000), wk = 0.0023810 k( 24) = ( 0.1358943 0.5391934 -0.0000000), wk = 0.0023810 k( 25) = ( 0.1418027 0.5626366 -0.0000000), wk = 0.0023810 k( 26) = ( 0.1477112 0.5860798 -0.0000000), wk = 0.0023810 k( 27) = ( 0.1536196 0.6095230 -0.0000000), wk = 0.0023810 k( 28) = ( 0.1595281 0.6329662 -0.0000000), wk = 0.0023810 k( 29) = ( 0.1654365 0.6564094 -0.0000000), wk = 0.0023810 k( 30) = ( 0.1713449 0.6798525 -0.0000000), wk = 0.0023810 k( 31) = ( 0.1772534 0.7032957 -0.0000000), wk = 0.0023810 k( 32) = ( 0.1831618 0.7267390 -0.0000000), wk = 0.0023810 k( 33) = ( 0.1890703 0.7501821 -0.0000000), wk = 0.0023810 k( 34) = ( 0.1949787 0.7736253 -0.0000000), wk = 0.0023810 k( 35) = ( 0.2008872 0.7970685 -0.0000000), wk = 0.0023810 k( 36) = ( 0.2067956 0.8205117 -0.0000000), wk = 0.0023810 k( 37) = ( 0.2127041 0.8439549 -0.0000000), wk = 0.0023810 k( 38) = ( 0.2186125 0.8673981 -0.0000000), wk = 0.0023810 k( 39) = ( 0.2245210 0.8908413 -0.0000000), wk = 0.0023810 k( 40) = ( 0.2304294 0.9142845 -0.0000000), wk = 0.0023810 k( 41) = ( 0.2363379 0.9377276 -0.0000000), wk = 0.0023810 k( 42) = ( 0.2422463 0.9611708 -0.0000000), wk = 0.0023810 k( 43) = ( 0.2481548 0.9846140 -0.0000000), wk = 0.0023810 k( 44) = ( 0.2540632 1.0080572 -0.0000000), wk = 0.0023810 k( 45) = ( 0.2599716 1.0315004 -0.0000000), wk = 0.0023810 k( 46) = ( 0.2658801 1.0549436 -0.0000000), wk = 0.0023810 k( 47) = ( 0.2658801 1.0549436 -0.0000000), wk = 0.0023810 k( 48) = ( 0.2417092 1.0549436 -0.0000000), wk = 0.0023810 k( 49) = ( 0.2175383 1.0549436 -0.0000000), wk = 0.0023810 k( 50) = ( 0.1933673 1.0549436 -0.0000000), wk = 0.0023810 k( 51) = ( 0.1691964 1.0549436 -0.0000000), wk = 0.0023810 k( 52) = ( 0.1450255 1.0549436 -0.0000000), wk = 0.0023810 k( 53) = ( 0.1208546 1.0549436 -0.0000000), wk = 0.0023810 k( 54) = ( 0.0966837 1.0549436 -0.0000000), wk = 0.0023810 k( 55) = ( 0.0725128 1.0549436 -0.0000000), wk = 0.0023810 k( 56) = ( 0.0483418 1.0549436 -0.0000000), wk = 0.0023810 k( 57) = ( 0.0241709 1.0549436 -0.0000000), wk = 0.0023810 k( 58) = ( 0.0000000 1.0549436 -0.0000000), wk = 0.0023810 k( 59) = ( 0.0000000 1.0549436 -0.0000000), wk = 0.0023810 k( 60) = ( 0.0000000 1.0549436 0.0241138), wk = 0.0023810 k( 61) = ( 0.0000000 1.0549436 0.0482275), wk = 0.0023810 k( 62) = ( 0.0000000 1.0549436 0.0723412), wk = 0.0023810 k( 63) = ( 0.0000000 1.0549436 0.0964550), wk = 0.0023810 k( 64) = ( 0.0000000 1.0549436 0.1205687), wk = 0.0023810 k( 65) = ( 0.0000000 1.0549436 0.1446825), wk = 0.0023810 k( 66) = ( 0.0000000 1.0549436 0.1687963), wk = 0.0023810 k( 67) = ( 0.0000000 1.0549436 0.1929100), wk = 0.0023810 k( 68) = ( 0.0000000 1.0549436 0.2170237), wk = 0.0023810 k( 69) = ( 0.0000000 1.0549436 0.2411375), wk = 0.0023810 k( 70) = ( 0.0000000 1.0549436 0.2652513), wk = 0.0023810 k( 71) = ( 0.0000000 1.0549436 0.2893650), wk = 0.0023810 k( 72) = ( 0.0000000 1.0549436 0.3134788), wk = 0.0023810 k( 73) = ( 0.0000000 1.0549436 0.3375925), wk = 0.0023810 k( 74) = ( 0.0000000 1.0549436 0.3617062), wk = 0.0023810 k( 75) = ( 0.0000000 1.0549436 0.3858200), wk = 0.0023810 k( 76) = ( 0.0000000 1.0549436 0.4099338), wk = 0.0023810 k( 77) = ( 0.0000000 1.0549436 0.4340475), wk = 0.0023810 k( 78) = ( 0.0000000 1.0549436 0.4581612), wk = 0.0023810 k( 79) = ( 0.0000000 1.0549436 0.4822750), wk = 0.0023810 k( 80) = ( 0.0000000 1.0549436 0.5063888), wk = 0.0023810 k( 81) = ( 0.0000000 1.0549436 0.5305025), wk = 0.0023810 k( 82) = ( 0.0000000 1.0549436 0.5546163), wk = 0.0023810 k( 83) = ( 0.0000000 1.0549436 0.5787300), wk = 0.0023810 k( 84) = ( 0.0000000 1.0549436 0.6028437), wk = 0.0023810 k( 85) = ( 0.0000000 1.0549436 0.6269575), wk = 0.0023810 k( 86) = ( 0.0000000 1.0549436 0.6510713), wk = 0.0023810 k( 87) = ( 0.0000000 1.0549436 0.6751850), wk = 0.0023810 k( 88) = ( 0.0000000 1.0549436 0.6992987), wk = 0.0023810 k( 89) = ( 0.0000000 1.0549436 0.7234125), wk = 0.0023810 k( 90) = ( 0.0000000 1.0549436 0.7475263), wk = 0.0023810 k( 91) = ( 0.0000000 1.0549436 0.7716400), wk = 0.0023810 k( 92) = ( 0.0000000 1.0549436 0.7957538), wk = 0.0023810 k( 93) = ( 0.0000000 1.0549436 0.8198675), wk = 0.0023810 k( 94) = ( 0.0000000 1.0549436 0.8439812), wk = 0.0023810 k( 95) = ( 0.0000000 1.0549436 0.8680950), wk = 0.0023810 k( 96) = ( 0.0000000 1.0549436 0.8922088), wk = 0.0023810 k( 97) = ( 0.0000000 1.0549436 0.9163225), wk = 0.0023810 k( 98) = ( 0.0000000 1.0549436 0.9404363), wk = 0.0023810 k( 99) = ( 0.0000000 1.0549436 0.9645500), wk = 0.0023810 k( 100) = ( 0.0000000 1.0549436 0.9886638), wk = 0.0023810 k( 101) = ( 0.0000000 1.0549436 1.0127775), wk = 0.0023810 k( 102) = ( 0.0000000 1.0549436 1.0368913), wk = 0.0023810 k( 103) = ( 0.0000000 1.0549436 1.0368913), wk = 0.0023810 k( 104) = ( 0.0241709 1.0549436 1.0368913), wk = 0.0023810 k( 105) = ( 0.0483418 1.0549436 1.0368913), wk = 0.0023810 k( 106) = ( 0.0725128 1.0549436 1.0368913), wk = 0.0023810 k( 107) = ( 0.0966837 1.0549436 1.0368913), wk = 0.0023810 k( 108) = ( 0.1208546 1.0549436 1.0368913), wk = 0.0023810 k( 109) = ( 0.1450255 1.0549436 1.0368913), wk = 0.0023810 k( 110) = ( 0.1691964 1.0549436 1.0368913), wk = 0.0023810 k( 111) = ( 0.1933673 1.0549436 1.0368913), wk = 0.0023810 k( 112) = ( 0.2175383 1.0549436 1.0368913), wk = 0.0023810 k( 113) = ( 0.2417092 1.0549436 1.0368913), wk = 0.0023810 k( 114) = ( 0.2658801 1.0549436 1.0368913), wk = 0.0023810 k( 115) = ( 0.2658801 1.0549436 1.0368913), wk = 0.0023810 k( 116) = ( 0.2599716 1.0315004 1.0368913), wk = 0.0023810 k( 117) = ( 0.2540632 1.0080572 1.0368913), wk = 0.0023810 k( 118) = ( 0.2481548 0.9846140 1.0368913), wk = 0.0023810 k( 119) = ( 0.2422463 0.9611708 1.0368913), wk = 0.0023810 k( 120) = ( 0.2363379 0.9377276 1.0368913), wk = 0.0023810 k( 121) = ( 0.2304294 0.9142845 1.0368913), wk = 0.0023810 k( 122) = ( 0.2245210 0.8908413 1.0368913), wk = 0.0023810 k( 123) = ( 0.2186125 0.8673981 1.0368913), wk = 0.0023810 k( 124) = ( 0.2127041 0.8439549 1.0368913), wk = 0.0023810 k( 125) = ( 0.2067956 0.8205117 1.0368913), wk = 0.0023810 k( 126) = ( 0.2008872 0.7970685 1.0368913), wk = 0.0023810 k( 127) = ( 0.1949787 0.7736253 1.0368913), wk = 0.0023810 k( 128) = ( 0.1890703 0.7501821 1.0368913), wk = 0.0023810 k( 129) = ( 0.1831618 0.7267390 1.0368913), wk = 0.0023810 k( 130) = ( 0.1772534 0.7032957 1.0368913), wk = 0.0023810 k( 131) = ( 0.1713449 0.6798525 1.0368913), wk = 0.0023810 k( 132) = ( 0.1654365 0.6564094 1.0368913), wk = 0.0023810 k( 133) = ( 0.1595281 0.6329662 1.0368913), wk = 0.0023810 k( 134) = ( 0.1536196 0.6095230 1.0368913), wk = 0.0023810 k( 135) = ( 0.1477112 0.5860798 1.0368913), wk = 0.0023810 k( 136) = ( 0.1418027 0.5626366 1.0368913), wk = 0.0023810 k( 137) = ( 0.1358943 0.5391934 1.0368913), wk = 0.0023810 k( 138) = ( 0.1299858 0.5157502 1.0368913), wk = 0.0023810 k( 139) = ( 0.1240774 0.4923070 1.0368913), wk = 0.0023810 k( 140) = ( 0.1181689 0.4688638 1.0368913), wk = 0.0023810 k( 141) = ( 0.1122605 0.4454207 1.0368913), wk = 0.0023810 k( 142) = ( 0.1063520 0.4219774 1.0368913), wk = 0.0023810 k( 143) = ( 0.1004436 0.3985342 1.0368913), wk = 0.0023810 k( 144) = ( 0.0945351 0.3750911 1.0368913), wk = 0.0023810 k( 145) = ( 0.0886267 0.3516479 1.0368913), wk = 0.0023810 k( 146) = ( 0.0827182 0.3282047 1.0368913), wk = 0.0023810 k( 147) = ( 0.0768098 0.3047615 1.0368913), wk = 0.0023810 k( 148) = ( 0.0709014 0.2813183 1.0368913), wk = 0.0023810 k( 149) = ( 0.0649929 0.2578751 1.0368913), wk = 0.0023810 k( 150) = ( 0.0590845 0.2344319 1.0368913), wk = 0.0023810 k( 151) = ( 0.0531760 0.2109887 1.0368913), wk = 0.0023810 k( 152) = ( 0.0472676 0.1875455 1.0368913), wk = 0.0023810 k( 153) = ( 0.0413591 0.1641024 1.0368913), wk = 0.0023810 k( 154) = ( 0.0354507 0.1406591 1.0368913), wk = 0.0023810 k( 155) = ( 0.0295422 0.1172159 1.0368913), wk = 0.0023810 k( 156) = ( 0.0236338 0.0937728 1.0368913), wk = 0.0023810 k( 157) = ( 0.0177253 0.0703296 1.0368913), wk = 0.0023810 k( 158) = ( 0.0118169 0.0468864 1.0368913), wk = 0.0023810 k( 159) = ( 0.0059084 0.0234432 1.0368913), wk = 0.0023810 k( 160) = ( 0.0000000 0.0000000 1.0368913), wk = 0.0023810 k( 161) = ( 0.0000000 0.0000000 1.0368913), wk = 0.0023810 k( 162) = ( 0.0000000 0.0000000 1.0127775), wk = 0.0023810 k( 163) = ( 0.0000000 0.0000000 0.9886638), wk = 0.0023810 k( 164) = ( 0.0000000 0.0000000 0.9645500), wk = 0.0023810 k( 165) = ( 0.0000000 0.0000000 0.9404363), wk = 0.0023810 k( 166) = ( 0.0000000 0.0000000 0.9163225), wk = 0.0023810 k( 167) = ( 0.0000000 0.0000000 0.8922088), wk = 0.0023810 k( 168) = ( 0.0000000 0.0000000 0.8680950), wk = 0.0023810 k( 169) = ( 0.0000000 0.0000000 0.8439812), wk = 0.0023810 k( 170) = ( 0.0000000 0.0000000 0.8198675), wk = 0.0023810 k( 171) = ( 0.0000000 0.0000000 0.7957538), wk = 0.0023810 k( 172) = ( 0.0000000 0.0000000 0.7716400), wk = 0.0023810 k( 173) = ( 0.0000000 0.0000000 0.7475263), wk = 0.0023810 k( 174) = ( 0.0000000 0.0000000 0.7234125), wk = 0.0023810 k( 175) = ( 0.0000000 0.0000000 0.6992987), wk = 0.0023810 k( 176) = ( 0.0000000 0.0000000 0.6751850), wk = 0.0023810 k( 177) = ( 0.0000000 0.0000000 0.6510713), wk = 0.0023810 k( 178) = ( 0.0000000 0.0000000 0.6269575), wk = 0.0023810 k( 179) = ( 0.0000000 0.0000000 0.6028437), wk = 0.0023810 k( 180) = ( 0.0000000 0.0000000 0.5787300), wk = 0.0023810 k( 181) = ( 0.0000000 0.0000000 0.5546163), wk = 0.0023810 k( 182) = ( 0.0000000 0.0000000 0.5305025), wk = 0.0023810 k( 183) = ( 0.0000000 0.0000000 0.5063888), wk = 0.0023810 k( 184) = ( 0.0000000 0.0000000 0.4822750), wk = 0.0023810 k( 185) = ( 0.0000000 0.0000000 0.4581612), wk = 0.0023810 k( 186) = ( 0.0000000 0.0000000 0.4340475), wk = 0.0023810 k( 187) = ( 0.0000000 0.0000000 0.4099338), wk = 0.0023810 k( 188) = ( 0.0000000 0.0000000 0.3858200), wk = 0.0023810 k( 189) = ( 0.0000000 0.0000000 0.3617062), wk = 0.0023810 k( 190) = ( 0.0000000 0.0000000 0.3375925), wk = 0.0023810 k( 191) = ( 0.0000000 0.0000000 0.3134788), wk = 0.0023810 k( 192) = ( 0.0000000 0.0000000 0.2893650), wk = 0.0023810 k( 193) = ( 0.0000000 0.0000000 0.2652513), wk = 0.0023810 k( 194) = ( 0.0000000 0.0000000 0.2411375), wk = 0.0023810 k( 195) = ( 0.0000000 0.0000000 0.2170237), wk = 0.0023810 k( 196) = ( 0.0000000 0.0000000 0.1929100), wk = 0.0023810 k( 197) = ( 0.0000000 0.0000000 0.1687963), wk = 0.0023810 k( 198) = ( 0.0000000 0.0000000 0.1446825), wk = 0.0023810 k( 199) = ( 0.0000000 0.0000000 0.1205687), wk = 0.0023810 k( 200) = ( 0.0000000 0.0000000 0.0964550), wk = 0.0023810 k( 201) = ( 0.0000000 0.0000000 0.0723412), wk = 0.0023810 k( 202) = ( 0.0000000 0.0000000 0.0482275), wk = 0.0023810 k( 203) = ( 0.0000000 0.0000000 0.0241138), wk = 0.0023810 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 206) = ( -0.0227273 0.0057280 -0.0000000), wk = 0.0023810 k( 207) = ( -0.0454546 0.0114560 -0.0000000), wk = 0.0023810 k( 208) = ( -0.0681818 0.0171840 -0.0000000), wk = 0.0023810 k( 209) = ( -0.0909091 0.0229120 -0.0000000), wk = 0.0023810 k( 210) = ( -0.1136364 0.0286401 -0.0000000), wk = 0.0023810 k( 211) = ( -0.1363636 0.0343681 -0.0000000), wk = 0.0023810 k( 212) = ( -0.1590909 0.0400961 -0.0000000), wk = 0.0023810 k( 213) = ( -0.1818182 0.0458241 -0.0000000), wk = 0.0023810 k( 214) = ( -0.2045454 0.0515521 -0.0000000), wk = 0.0023810 k( 215) = ( -0.2272727 0.0572801 -0.0000000), wk = 0.0023810 k( 216) = ( -0.2500000 0.0630081 -0.0000000), wk = 0.0023810 k( 217) = ( -0.2727273 0.0687361 -0.0000000), wk = 0.0023810 k( 218) = ( -0.2954545 0.0744642 -0.0000000), wk = 0.0023810 k( 219) = ( -0.3181818 0.0801922 -0.0000000), wk = 0.0023810 k( 220) = ( -0.3409091 0.0859202 -0.0000000), wk = 0.0023810 k( 221) = ( -0.3636364 0.0916482 -0.0000000), wk = 0.0023810 k( 222) = ( -0.3863636 0.0973762 -0.0000000), wk = 0.0023810 k( 223) = ( -0.4090909 0.1031042 -0.0000000), wk = 0.0023810 k( 224) = ( -0.4318182 0.1088322 -0.0000000), wk = 0.0023810 k( 225) = ( -0.4545455 0.1145602 -0.0000000), wk = 0.0023810 k( 226) = ( -0.4772727 0.1202882 -0.0000000), wk = 0.0023810 k( 227) = ( -0.5000000 0.1260163 -0.0000000), wk = 0.0023810 k( 228) = ( -0.5000000 0.1260163 -0.0000000), wk = 0.0023810 k( 229) = ( -0.4941470 0.1492395 -0.0000000), wk = 0.0023810 k( 230) = ( -0.4882940 0.1724626 -0.0000000), wk = 0.0023810 k( 231) = ( -0.4824410 0.1956858 -0.0000000), wk = 0.0023810 k( 232) = ( -0.4765880 0.2189090 -0.0000000), wk = 0.0023810 k( 233) = ( -0.4707350 0.2421322 -0.0000000), wk = 0.0023810 k( 234) = ( -0.4648820 0.2653554 -0.0000000), wk = 0.0023810 k( 235) = ( -0.4590290 0.2885785 -0.0000000), wk = 0.0023810 k( 236) = ( -0.4531760 0.3118017 -0.0000000), wk = 0.0023810 k( 237) = ( -0.4473230 0.3350249 -0.0000000), wk = 0.0023810 k( 238) = ( -0.4414700 0.3582481 -0.0000000), wk = 0.0023810 k( 239) = ( -0.4356170 0.3814713 -0.0000000), wk = 0.0023810 k( 240) = ( -0.4297640 0.4046945 -0.0000000), wk = 0.0023810 k( 241) = ( -0.4239110 0.4279177 -0.0000000), wk = 0.0023810 k( 242) = ( -0.4180580 0.4511409 -0.0000000), wk = 0.0023810 k( 243) = ( -0.4122050 0.4743640 -0.0000000), wk = 0.0023810 k( 244) = ( -0.4063520 0.4975872 -0.0000000), wk = 0.0023810 k( 245) = ( -0.4004990 0.5208104 -0.0000000), wk = 0.0023810 k( 246) = ( -0.3946460 0.5440336 -0.0000000), wk = 0.0023810 k( 247) = ( -0.3887930 0.5672567 -0.0000000), wk = 0.0023810 k( 248) = ( -0.3829400 0.5904799 -0.0000000), wk = 0.0023810 k( 249) = ( -0.3770870 0.6137031 -0.0000000), wk = 0.0023810 k( 250) = ( -0.3712340 0.6369263 -0.0000000), wk = 0.0023810 k( 251) = ( -0.3653811 0.6601495 -0.0000000), wk = 0.0023810 k( 252) = ( -0.3595281 0.6833727 -0.0000000), wk = 0.0023810 k( 253) = ( -0.3536751 0.7065959 -0.0000000), wk = 0.0023810 k( 254) = ( -0.3478221 0.7298191 -0.0000000), wk = 0.0023810 k( 255) = ( -0.3419691 0.7530422 -0.0000000), wk = 0.0023810 k( 256) = ( -0.3361161 0.7762654 -0.0000000), wk = 0.0023810 k( 257) = ( -0.3302631 0.7994886 -0.0000000), wk = 0.0023810 k( 258) = ( -0.3244101 0.8227118 -0.0000000), wk = 0.0023810 k( 259) = ( -0.3185571 0.8459349 -0.0000000), wk = 0.0023810 k( 260) = ( -0.3127041 0.8691581 -0.0000000), wk = 0.0023810 k( 261) = ( -0.3068511 0.8923813 -0.0000000), wk = 0.0023810 k( 262) = ( -0.3009981 0.9156045 -0.0000000), wk = 0.0023810 k( 263) = ( -0.2951451 0.9388277 -0.0000000), wk = 0.0023810 k( 264) = ( -0.2892921 0.9620509 -0.0000000), wk = 0.0023810 k( 265) = ( -0.2834391 0.9852741 -0.0000000), wk = 0.0023810 k( 266) = ( -0.2775861 1.0084973 -0.0000000), wk = 0.0023810 k( 267) = ( -0.2717331 1.0317204 -0.0000000), wk = 0.0023810 k( 268) = ( -0.2658801 1.0549436 -0.0000000), wk = 0.0023810 k( 269) = ( -0.2658801 1.0549436 -0.0000000), wk = 0.0023810 k( 270) = ( -0.2658801 1.0549436 0.0241138), wk = 0.0023810 k( 271) = ( -0.2658801 1.0549436 0.0482275), wk = 0.0023810 k( 272) = ( -0.2658801 1.0549436 0.0723412), wk = 0.0023810 k( 273) = ( -0.2658801 1.0549436 0.0964550), wk = 0.0023810 k( 274) = ( -0.2658801 1.0549436 0.1205687), wk = 0.0023810 k( 275) = ( -0.2658801 1.0549436 0.1446825), wk = 0.0023810 k( 276) = ( -0.2658801 1.0549436 0.1687963), wk = 0.0023810 k( 277) = ( -0.2658801 1.0549436 0.1929100), wk = 0.0023810 k( 278) = ( -0.2658801 1.0549436 0.2170237), wk = 0.0023810 k( 279) = ( -0.2658801 1.0549436 0.2411375), wk = 0.0023810 k( 280) = ( -0.2658801 1.0549436 0.2652513), wk = 0.0023810 k( 281) = ( -0.2658801 1.0549436 0.2893650), wk = 0.0023810 k( 282) = ( -0.2658801 1.0549436 0.3134788), wk = 0.0023810 k( 283) = ( -0.2658801 1.0549436 0.3375925), wk = 0.0023810 k( 284) = ( -0.2658801 1.0549436 0.3617062), wk = 0.0023810 k( 285) = ( -0.2658801 1.0549436 0.3858200), wk = 0.0023810 k( 286) = ( -0.2658801 1.0549436 0.4099338), wk = 0.0023810 k( 287) = ( -0.2658801 1.0549436 0.4340475), wk = 0.0023810 k( 288) = ( -0.2658801 1.0549436 0.4581612), wk = 0.0023810 k( 289) = ( -0.2658801 1.0549436 0.4822750), wk = 0.0023810 k( 290) = ( -0.2658801 1.0549436 0.5063888), wk = 0.0023810 k( 291) = ( -0.2658801 1.0549436 0.5305025), wk = 0.0023810 k( 292) = ( -0.2658801 1.0549436 0.5546163), wk = 0.0023810 k( 293) = ( -0.2658801 1.0549436 0.5787300), wk = 0.0023810 k( 294) = ( -0.2658801 1.0549436 0.6028437), wk = 0.0023810 k( 295) = ( -0.2658801 1.0549436 0.6269575), wk = 0.0023810 k( 296) = ( -0.2658801 1.0549436 0.6510713), wk = 0.0023810 k( 297) = ( -0.2658801 1.0549436 0.6751850), wk = 0.0023810 k( 298) = ( -0.2658801 1.0549436 0.6992987), wk = 0.0023810 k( 299) = ( -0.2658801 1.0549436 0.7234125), wk = 0.0023810 k( 300) = ( -0.2658801 1.0549436 0.7475263), wk = 0.0023810 k( 301) = ( -0.2658801 1.0549436 0.7716400), wk = 0.0023810 k( 302) = ( -0.2658801 1.0549436 0.7957538), wk = 0.0023810 k( 303) = ( -0.2658801 1.0549436 0.8198675), wk = 0.0023810 k( 304) = ( -0.2658801 1.0549436 0.8439812), wk = 0.0023810 k( 305) = ( -0.2658801 1.0549436 0.8680950), wk = 0.0023810 k( 306) = ( -0.2658801 1.0549436 0.8922088), wk = 0.0023810 k( 307) = ( -0.2658801 1.0549436 0.9163225), wk = 0.0023810 k( 308) = ( -0.2658801 1.0549436 0.9404363), wk = 0.0023810 k( 309) = ( -0.2658801 1.0549436 0.9645500), wk = 0.0023810 k( 310) = ( -0.2658801 1.0549436 0.9886638), wk = 0.0023810 k( 311) = ( -0.2658801 1.0549436 1.0127775), wk = 0.0023810 k( 312) = ( -0.2658801 1.0549436 1.0368913), wk = 0.0023810 k( 313) = ( -0.2658801 1.0549436 1.0368913), wk = 0.0023810 k( 314) = ( -0.2717331 1.0317204 1.0368913), wk = 0.0023810 k( 315) = ( -0.2775861 1.0084973 1.0368913), wk = 0.0023810 k( 316) = ( -0.2834391 0.9852741 1.0368913), wk = 0.0023810 k( 317) = ( -0.2892921 0.9620509 1.0368913), wk = 0.0023810 k( 318) = ( -0.2951451 0.9388277 1.0368913), wk = 0.0023810 k( 319) = ( -0.3009981 0.9156045 1.0368913), wk = 0.0023810 k( 320) = ( -0.3068511 0.8923813 1.0368913), wk = 0.0023810 k( 321) = ( -0.3127041 0.8691581 1.0368913), wk = 0.0023810 k( 322) = ( -0.3185571 0.8459349 1.0368913), wk = 0.0023810 k( 323) = ( -0.3244101 0.8227118 1.0368913), wk = 0.0023810 k( 324) = ( -0.3302631 0.7994886 1.0368913), wk = 0.0023810 k( 325) = ( -0.3361161 0.7762654 1.0368913), wk = 0.0023810 k( 326) = ( -0.3419691 0.7530422 1.0368913), wk = 0.0023810 k( 327) = ( -0.3478221 0.7298191 1.0368913), wk = 0.0023810 k( 328) = ( -0.3536751 0.7065959 1.0368913), wk = 0.0023810 k( 329) = ( -0.3595281 0.6833727 1.0368913), wk = 0.0023810 k( 330) = ( -0.3653811 0.6601495 1.0368913), wk = 0.0023810 k( 331) = ( -0.3712340 0.6369263 1.0368913), wk = 0.0023810 k( 332) = ( -0.3770870 0.6137031 1.0368913), wk = 0.0023810 k( 333) = ( -0.3829400 0.5904799 1.0368913), wk = 0.0023810 k( 334) = ( -0.3887930 0.5672567 1.0368913), wk = 0.0023810 k( 335) = ( -0.3946460 0.5440336 1.0368913), wk = 0.0023810 k( 336) = ( -0.4004990 0.5208104 1.0368913), wk = 0.0023810 k( 337) = ( -0.4063520 0.4975872 1.0368913), wk = 0.0023810 k( 338) = ( -0.4122050 0.4743640 1.0368913), wk = 0.0023810 k( 339) = ( -0.4180580 0.4511409 1.0368913), wk = 0.0023810 k( 340) = ( -0.4239110 0.4279177 1.0368913), wk = 0.0023810 k( 341) = ( -0.4297640 0.4046945 1.0368913), wk = 0.0023810 k( 342) = ( -0.4356170 0.3814713 1.0368913), wk = 0.0023810 k( 343) = ( -0.4414700 0.3582481 1.0368913), wk = 0.0023810 k( 344) = ( -0.4473230 0.3350249 1.0368913), wk = 0.0023810 k( 345) = ( -0.4531760 0.3118017 1.0368913), wk = 0.0023810 k( 346) = ( -0.4590290 0.2885785 1.0368913), wk = 0.0023810 k( 347) = ( -0.4648820 0.2653554 1.0368913), wk = 0.0023810 k( 348) = ( -0.4707350 0.2421322 1.0368913), wk = 0.0023810 k( 349) = ( -0.4765880 0.2189090 1.0368913), wk = 0.0023810 k( 350) = ( -0.4824410 0.1956858 1.0368913), wk = 0.0023810 k( 351) = ( -0.4882940 0.1724626 1.0368913), wk = 0.0023810 k( 352) = ( -0.4941470 0.1492395 1.0368913), wk = 0.0023810 k( 353) = ( -0.5000000 0.1260163 1.0368913), wk = 0.0023810 k( 354) = ( -0.5000000 0.1260163 1.0368913), wk = 0.0023810 k( 355) = ( -0.5000000 0.1260163 1.0127775), wk = 0.0023810 k( 356) = ( -0.5000000 0.1260163 0.9886638), wk = 0.0023810 k( 357) = ( -0.5000000 0.1260163 0.9645500), wk = 0.0023810 k( 358) = ( -0.5000000 0.1260163 0.9404363), wk = 0.0023810 k( 359) = ( -0.5000000 0.1260163 0.9163225), wk = 0.0023810 k( 360) = ( -0.5000000 0.1260163 0.8922088), wk = 0.0023810 k( 361) = ( -0.5000000 0.1260163 0.8680950), wk = 0.0023810 k( 362) = ( -0.5000000 0.1260163 0.8439812), wk = 0.0023810 k( 363) = ( -0.5000000 0.1260163 0.8198675), wk = 0.0023810 k( 364) = ( -0.5000000 0.1260163 0.7957538), wk = 0.0023810 k( 365) = ( -0.5000000 0.1260163 0.7716400), wk = 0.0023810 k( 366) = ( -0.5000000 0.1260163 0.7475263), wk = 0.0023810 k( 367) = ( -0.5000000 0.1260163 0.7234125), wk = 0.0023810 k( 368) = ( -0.5000000 0.1260163 0.6992987), wk = 0.0023810 k( 369) = ( -0.5000000 0.1260163 0.6751850), wk = 0.0023810 k( 370) = ( -0.5000000 0.1260163 0.6510713), wk = 0.0023810 k( 371) = ( -0.5000000 0.1260163 0.6269575), wk = 0.0023810 k( 372) = ( -0.5000000 0.1260163 0.6028437), wk = 0.0023810 k( 373) = ( -0.5000000 0.1260163 0.5787300), wk = 0.0023810 k( 374) = ( -0.5000000 0.1260163 0.5546163), wk = 0.0023810 k( 375) = ( -0.5000000 0.1260163 0.5305025), wk = 0.0023810 k( 376) = ( -0.5000000 0.1260163 0.5063888), wk = 0.0023810 k( 377) = ( -0.5000000 0.1260163 0.4822750), wk = 0.0023810 k( 378) = ( -0.5000000 0.1260163 0.4581612), wk = 0.0023810 k( 379) = ( -0.5000000 0.1260163 0.4340475), wk = 0.0023810 k( 380) = ( -0.5000000 0.1260163 0.4099338), wk = 0.0023810 k( 381) = ( -0.5000000 0.1260163 0.3858200), wk = 0.0023810 k( 382) = ( -0.5000000 0.1260163 0.3617062), wk = 0.0023810 k( 383) = ( -0.5000000 0.1260163 0.3375925), wk = 0.0023810 k( 384) = ( -0.5000000 0.1260163 0.3134788), wk = 0.0023810 k( 385) = ( -0.5000000 0.1260163 0.2893650), wk = 0.0023810 k( 386) = ( -0.5000000 0.1260163 0.2652513), wk = 0.0023810 k( 387) = ( -0.5000000 0.1260163 0.2411375), wk = 0.0023810 k( 388) = ( -0.5000000 0.1260163 0.2170237), wk = 0.0023810 k( 389) = ( -0.5000000 0.1260163 0.1929100), wk = 0.0023810 k( 390) = ( -0.5000000 0.1260163 0.1687963), wk = 0.0023810 k( 391) = ( -0.5000000 0.1260163 0.1446825), wk = 0.0023810 k( 392) = ( -0.5000000 0.1260163 0.1205687), wk = 0.0023810 k( 393) = ( -0.5000000 0.1260163 0.0964550), wk = 0.0023810 k( 394) = ( -0.5000000 0.1260163 0.0723412), wk = 0.0023810 k( 395) = ( -0.5000000 0.1260163 0.0482275), wk = 0.0023810 k( 396) = ( -0.5000000 0.1260163 0.0241138), wk = 0.0023810 k( 397) = ( -0.5000000 0.1260163 -0.0000000), wk = 0.0023810 k( 398) = ( 0.0000000 0.0000000 1.0368913), wk = 0.0023810 k( 399) = ( -0.0227273 0.0057280 1.0368913), wk = 0.0023810 k( 400) = ( -0.0454546 0.0114560 1.0368913), wk = 0.0023810 k( 401) = ( -0.0681818 0.0171840 1.0368913), wk = 0.0023810 k( 402) = ( -0.0909091 0.0229120 1.0368913), wk = 0.0023810 k( 403) = ( -0.1136364 0.0286401 1.0368913), wk = 0.0023810 k( 404) = ( -0.1363636 0.0343681 1.0368913), wk = 0.0023810 k( 405) = ( -0.1590909 0.0400961 1.0368913), wk = 0.0023810 k( 406) = ( -0.1818182 0.0458241 1.0368913), wk = 0.0023810 k( 407) = ( -0.2045454 0.0515521 1.0368913), wk = 0.0023810 k( 408) = ( -0.2272727 0.0572801 1.0368913), wk = 0.0023810 k( 409) = ( -0.2500000 0.0630081 1.0368913), wk = 0.0023810 k( 410) = ( -0.2727273 0.0687361 1.0368913), wk = 0.0023810 k( 411) = ( -0.2954545 0.0744642 1.0368913), wk = 0.0023810 k( 412) = ( -0.3181818 0.0801922 1.0368913), wk = 0.0023810 k( 413) = ( -0.3409091 0.0859202 1.0368913), wk = 0.0023810 k( 414) = ( -0.3636364 0.0916482 1.0368913), wk = 0.0023810 k( 415) = ( -0.3863636 0.0973762 1.0368913), wk = 0.0023810 k( 416) = ( -0.4090909 0.1031042 1.0368913), wk = 0.0023810 k( 417) = ( -0.4318182 0.1088322 1.0368913), wk = 0.0023810 k( 418) = ( -0.4545455 0.1145602 1.0368913), wk = 0.0023810 k( 419) = ( -0.4772727 0.1202882 1.0368913), wk = 0.0023810 k( 420) = ( -0.5000000 0.1260163 1.0368913), wk = 0.0023810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 2) = ( 0.0059084 0.0059084 -0.0000000), wk = 0.0023810 k( 3) = ( 0.0118169 0.0118169 0.0000000), wk = 0.0023810 k( 4) = ( 0.0177253 0.0177253 -0.0000000), wk = 0.0023810 k( 5) = ( 0.0236338 0.0236338 -0.0000000), wk = 0.0023810 k( 6) = ( 0.0295422 0.0295422 -0.0000000), wk = 0.0023810 k( 7) = ( 0.0354507 0.0354507 -0.0000000), wk = 0.0023810 k( 8) = ( 0.0413591 0.0413591 0.0000000), wk = 0.0023810 k( 9) = ( 0.0472676 0.0472676 0.0000000), wk = 0.0023810 k( 10) = ( 0.0531760 0.0531760 0.0000000), wk = 0.0023810 k( 11) = ( 0.0590845 0.0590845 0.0000000), wk = 0.0023810 k( 12) = ( 0.0649929 0.0649929 0.0000000), wk = 0.0023810 k( 13) = ( 0.0709014 0.0709014 -0.0000000), wk = 0.0023810 k( 14) = ( 0.0768098 0.0768098 0.0000000), wk = 0.0023810 k( 15) = ( 0.0827182 0.0827182 0.0000000), wk = 0.0023810 k( 16) = ( 0.0886267 0.0886267 0.0000000), wk = 0.0023810 k( 17) = ( 0.0945351 0.0945352 0.0000000), wk = 0.0023810 k( 18) = ( 0.1004436 0.1004436 0.0000000), wk = 0.0023810 k( 19) = ( 0.1063520 0.1063520 0.0000000), wk = 0.0023810 k( 20) = ( 0.1122605 0.1122605 0.0000000), wk = 0.0023810 k( 21) = ( 0.1181689 0.1181689 0.0000000), wk = 0.0023810 k( 22) = ( 0.1240774 0.1240774 0.0000000), wk = 0.0023810 k( 23) = ( 0.1299858 0.1299858 0.0000000), wk = 0.0023810 k( 24) = ( 0.1358943 0.1358943 0.0000000), wk = 0.0023810 k( 25) = ( 0.1418027 0.1418027 -0.0000000), wk = 0.0023810 k( 26) = ( 0.1477112 0.1477112 -0.0000000), wk = 0.0023810 k( 27) = ( 0.1536196 0.1536196 -0.0000000), wk = 0.0023810 k( 28) = ( 0.1595281 0.1595281 0.0000000), wk = 0.0023810 k( 29) = ( 0.1654365 0.1654365 -0.0000000), wk = 0.0023810 k( 30) = ( 0.1713449 0.1713449 -0.0000000), wk = 0.0023810 k( 31) = ( 0.1772534 0.1772534 0.0000000), wk = 0.0023810 k( 32) = ( 0.1831618 0.1831618 0.0000000), wk = 0.0023810 k( 33) = ( 0.1890703 0.1890703 -0.0000000), wk = 0.0023810 k( 34) = ( 0.1949787 0.1949787 0.0000000), wk = 0.0023810 k( 35) = ( 0.2008872 0.2008872 -0.0000000), wk = 0.0023810 k( 36) = ( 0.2067956 0.2067956 0.0000000), wk = 0.0023810 k( 37) = ( 0.2127041 0.2127041 0.0000000), wk = 0.0023810 k( 38) = ( 0.2186125 0.2186125 0.0000000), wk = 0.0023810 k( 39) = ( 0.2245210 0.2245210 -0.0000000), wk = 0.0023810 k( 40) = ( 0.2304294 0.2304294 0.0000000), wk = 0.0023810 k( 41) = ( 0.2363379 0.2363379 0.0000000), wk = 0.0023810 k( 42) = ( 0.2422463 0.2422463 -0.0000000), wk = 0.0023810 k( 43) = ( 0.2481548 0.2481548 0.0000000), wk = 0.0023810 k( 44) = ( 0.2540632 0.2540632 0.0000000), wk = 0.0023810 k( 45) = ( 0.2599716 0.2599716 -0.0000000), wk = 0.0023810 k( 46) = ( 0.2658801 0.2658801 -0.0000000), wk = 0.0023810 k( 47) = ( 0.2658801 0.2658801 -0.0000000), wk = 0.0023810 k( 48) = ( 0.2417092 0.2871637 0.0000000), wk = 0.0023810 k( 49) = ( 0.2175383 0.3084473 0.0000000), wk = 0.0023810 k( 50) = ( 0.1933673 0.3297310 -0.0000000), wk = 0.0023810 k( 51) = ( 0.1691964 0.3510146 0.0000000), wk = 0.0023810 k( 52) = ( 0.1450255 0.3722982 0.0000000), wk = 0.0023810 k( 53) = ( 0.1208546 0.3935819 -0.0000000), wk = 0.0023810 k( 54) = ( 0.0966837 0.4148655 -0.0000000), wk = 0.0023810 k( 55) = ( 0.0725128 0.4361491 0.0000000), wk = 0.0023810 k( 56) = ( 0.0483418 0.4574327 -0.0000000), wk = 0.0023810 k( 57) = ( 0.0241709 0.4787164 0.0000000), wk = 0.0023810 k( 58) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023810 k( 59) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0023810 k( 60) = ( 0.0000000 0.5000000 0.0116279), wk = 0.0023810 k( 61) = ( 0.0000000 0.5000000 0.0232558), wk = 0.0023810 k( 62) = ( 0.0000000 0.5000000 0.0348837), wk = 0.0023810 k( 63) = ( 0.0000000 0.5000000 0.0465116), wk = 0.0023810 k( 64) = ( 0.0000000 0.5000000 0.0581395), wk = 0.0023810 k( 65) = ( 0.0000000 0.5000000 0.0697674), wk = 0.0023810 k( 66) = ( 0.0000000 0.5000000 0.0813954), wk = 0.0023810 k( 67) = ( 0.0000000 0.5000000 0.0930233), wk = 0.0023810 k( 68) = ( 0.0000000 0.5000000 0.1046512), wk = 0.0023810 k( 69) = ( 0.0000000 0.5000000 0.1162791), wk = 0.0023810 k( 70) = ( 0.0000000 0.5000000 0.1279070), wk = 0.0023810 k( 71) = ( 0.0000000 0.5000000 0.1395349), wk = 0.0023810 k( 72) = ( 0.0000000 0.5000000 0.1511628), wk = 0.0023810 k( 73) = ( 0.0000000 0.5000000 0.1627907), wk = 0.0023810 k( 74) = ( 0.0000000 0.5000000 0.1744186), wk = 0.0023810 k( 75) = ( 0.0000000 0.5000000 0.1860465), wk = 0.0023810 k( 76) = ( 0.0000000 0.5000000 0.1976744), wk = 0.0023810 k( 77) = ( 0.0000000 0.5000000 0.2093023), wk = 0.0023810 k( 78) = ( 0.0000000 0.5000000 0.2209302), wk = 0.0023810 k( 79) = ( 0.0000000 0.5000000 0.2325581), wk = 0.0023810 k( 80) = ( 0.0000000 0.5000000 0.2441860), wk = 0.0023810 k( 81) = ( 0.0000000 0.5000000 0.2558140), wk = 0.0023810 k( 82) = ( 0.0000000 0.5000000 0.2674419), wk = 0.0023810 k( 83) = ( 0.0000000 0.5000000 0.2790698), wk = 0.0023810 k( 84) = ( 0.0000000 0.5000000 0.2906977), wk = 0.0023810 k( 85) = ( 0.0000000 0.5000000 0.3023256), wk = 0.0023810 k( 86) = ( 0.0000000 0.5000000 0.3139535), wk = 0.0023810 k( 87) = ( 0.0000000 0.5000000 0.3255814), wk = 0.0023810 k( 88) = ( 0.0000000 0.5000000 0.3372093), wk = 0.0023810 k( 89) = ( 0.0000000 0.5000000 0.3488372), wk = 0.0023810 k( 90) = ( 0.0000000 0.5000000 0.3604651), wk = 0.0023810 k( 91) = ( 0.0000000 0.5000000 0.3720930), wk = 0.0023810 k( 92) = ( 0.0000000 0.5000000 0.3837209), wk = 0.0023810 k( 93) = ( 0.0000000 0.5000000 0.3953488), wk = 0.0023810 k( 94) = ( 0.0000000 0.5000000 0.4069767), wk = 0.0023810 k( 95) = ( 0.0000000 0.5000000 0.4186047), wk = 0.0023810 k( 96) = ( 0.0000000 0.5000000 0.4302326), wk = 0.0023810 k( 97) = ( 0.0000000 0.5000000 0.4418605), wk = 0.0023810 k( 98) = ( 0.0000000 0.5000000 0.4534884), wk = 0.0023810 k( 99) = ( 0.0000000 0.5000000 0.4651163), wk = 0.0023810 k( 100) = ( 0.0000000 0.5000000 0.4767442), wk = 0.0023810 k( 101) = ( 0.0000000 0.5000000 0.4883721), wk = 0.0023810 k( 102) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0023810 k( 103) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0023810 k( 104) = ( 0.0241709 0.4787164 0.5000000), wk = 0.0023810 k( 105) = ( 0.0483418 0.4574327 0.5000000), wk = 0.0023810 k( 106) = ( 0.0725128 0.4361491 0.5000000), wk = 0.0023810 k( 107) = ( 0.0966837 0.4148655 0.5000000), wk = 0.0023810 k( 108) = ( 0.1208546 0.3935819 0.5000000), wk = 0.0023810 k( 109) = ( 0.1450255 0.3722982 0.5000000), wk = 0.0023810 k( 110) = ( 0.1691964 0.3510146 0.5000000), wk = 0.0023810 k( 111) = ( 0.1933673 0.3297310 0.5000000), wk = 0.0023810 k( 112) = ( 0.2175383 0.3084473 0.5000000), wk = 0.0023810 k( 113) = ( 0.2417092 0.2871637 0.5000000), wk = 0.0023810 k( 114) = ( 0.2658801 0.2658801 0.5000000), wk = 0.0023810 k( 115) = ( 0.2658801 0.2658801 0.5000000), wk = 0.0023810 k( 116) = ( 0.2599716 0.2599716 0.5000000), wk = 0.0023810 k( 117) = ( 0.2540632 0.2540632 0.5000000), wk = 0.0023810 k( 118) = ( 0.2481548 0.2481548 0.5000000), wk = 0.0023810 k( 119) = ( 0.2422463 0.2422463 0.5000000), wk = 0.0023810 k( 120) = ( 0.2363379 0.2363379 0.5000000), wk = 0.0023810 k( 121) = ( 0.2304294 0.2304294 0.5000000), wk = 0.0023810 k( 122) = ( 0.2245210 0.2245210 0.5000000), wk = 0.0023810 k( 123) = ( 0.2186125 0.2186125 0.5000000), wk = 0.0023810 k( 124) = ( 0.2127041 0.2127041 0.5000000), wk = 0.0023810 k( 125) = ( 0.2067956 0.2067956 0.5000000), wk = 0.0023810 k( 126) = ( 0.2008872 0.2008872 0.5000000), wk = 0.0023810 k( 127) = ( 0.1949787 0.1949787 0.5000000), wk = 0.0023810 k( 128) = ( 0.1890703 0.1890703 0.5000000), wk = 0.0023810 k( 129) = ( 0.1831618 0.1831618 0.5000000), wk = 0.0023810 k( 130) = ( 0.1772534 0.1772534 0.5000000), wk = 0.0023810 k( 131) = ( 0.1713449 0.1713449 0.5000000), wk = 0.0023810 k( 132) = ( 0.1654365 0.1654365 0.5000000), wk = 0.0023810 k( 133) = ( 0.1595281 0.1595281 0.5000000), wk = 0.0023810 k( 134) = ( 0.1536196 0.1536196 0.5000000), wk = 0.0023810 k( 135) = ( 0.1477112 0.1477112 0.5000000), wk = 0.0023810 k( 136) = ( 0.1418027 0.1418027 0.5000000), wk = 0.0023810 k( 137) = ( 0.1358943 0.1358943 0.5000000), wk = 0.0023810 k( 138) = ( 0.1299858 0.1299858 0.5000000), wk = 0.0023810 k( 139) = ( 0.1240774 0.1240774 0.5000000), wk = 0.0023810 k( 140) = ( 0.1181689 0.1181689 0.5000000), wk = 0.0023810 k( 141) = ( 0.1122605 0.1122605 0.5000000), wk = 0.0023810 k( 142) = ( 0.1063520 0.1063520 0.5000000), wk = 0.0023810 k( 143) = ( 0.1004436 0.1004436 0.5000000), wk = 0.0023810 k( 144) = ( 0.0945351 0.0945352 0.5000000), wk = 0.0023810 k( 145) = ( 0.0886267 0.0886267 0.5000000), wk = 0.0023810 k( 146) = ( 0.0827182 0.0827182 0.5000000), wk = 0.0023810 k( 147) = ( 0.0768098 0.0768098 0.5000000), wk = 0.0023810 k( 148) = ( 0.0709014 0.0709014 0.5000000), wk = 0.0023810 k( 149) = ( 0.0649929 0.0649929 0.5000000), wk = 0.0023810 k( 150) = ( 0.0590845 0.0590845 0.5000000), wk = 0.0023810 k( 151) = ( 0.0531760 0.0531760 0.5000000), wk = 0.0023810 k( 152) = ( 0.0472676 0.0472676 0.5000000), wk = 0.0023810 k( 153) = ( 0.0413591 0.0413591 0.5000000), wk = 0.0023810 k( 154) = ( 0.0354507 0.0354507 0.5000000), wk = 0.0023810 k( 155) = ( 0.0295422 0.0295422 0.5000000), wk = 0.0023810 k( 156) = ( 0.0236338 0.0236338 0.5000000), wk = 0.0023810 k( 157) = ( 0.0177253 0.0177253 0.5000000), wk = 0.0023810 k( 158) = ( 0.0118169 0.0118169 0.5000000), wk = 0.0023810 k( 159) = ( 0.0059084 0.0059084 0.5000000), wk = 0.0023810 k( 160) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023810 k( 161) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023810 k( 162) = ( 0.0000000 0.0000000 0.4883721), wk = 0.0023810 k( 163) = ( 0.0000000 0.0000000 0.4767442), wk = 0.0023810 k( 164) = ( 0.0000000 0.0000000 0.4651163), wk = 0.0023810 k( 165) = ( 0.0000000 0.0000000 0.4534884), wk = 0.0023810 k( 166) = ( 0.0000000 0.0000000 0.4418605), wk = 0.0023810 k( 167) = ( 0.0000000 0.0000000 0.4302326), wk = 0.0023810 k( 168) = ( 0.0000000 0.0000000 0.4186047), wk = 0.0023810 k( 169) = ( 0.0000000 0.0000000 0.4069767), wk = 0.0023810 k( 170) = ( 0.0000000 0.0000000 0.3953488), wk = 0.0023810 k( 171) = ( 0.0000000 0.0000000 0.3837209), wk = 0.0023810 k( 172) = ( 0.0000000 0.0000000 0.3720930), wk = 0.0023810 k( 173) = ( 0.0000000 0.0000000 0.3604651), wk = 0.0023810 k( 174) = ( 0.0000000 0.0000000 0.3488372), wk = 0.0023810 k( 175) = ( 0.0000000 0.0000000 0.3372093), wk = 0.0023810 k( 176) = ( 0.0000000 0.0000000 0.3255814), wk = 0.0023810 k( 177) = ( 0.0000000 0.0000000 0.3139535), wk = 0.0023810 k( 178) = ( 0.0000000 0.0000000 0.3023256), wk = 0.0023810 k( 179) = ( 0.0000000 0.0000000 0.2906977), wk = 0.0023810 k( 180) = ( 0.0000000 0.0000000 0.2790698), wk = 0.0023810 k( 181) = ( 0.0000000 0.0000000 0.2674419), wk = 0.0023810 k( 182) = ( 0.0000000 0.0000000 0.2558140), wk = 0.0023810 k( 183) = ( 0.0000000 0.0000000 0.2441860), wk = 0.0023810 k( 184) = ( 0.0000000 0.0000000 0.2325581), wk = 0.0023810 k( 185) = ( 0.0000000 0.0000000 0.2209302), wk = 0.0023810 k( 186) = ( 0.0000000 0.0000000 0.2093023), wk = 0.0023810 k( 187) = ( 0.0000000 0.0000000 0.1976744), wk = 0.0023810 k( 188) = ( 0.0000000 0.0000000 0.1860465), wk = 0.0023810 k( 189) = ( 0.0000000 0.0000000 0.1744186), wk = 0.0023810 k( 190) = ( 0.0000000 0.0000000 0.1627907), wk = 0.0023810 k( 191) = ( 0.0000000 0.0000000 0.1511628), wk = 0.0023810 k( 192) = ( 0.0000000 0.0000000 0.1395349), wk = 0.0023810 k( 193) = ( 0.0000000 0.0000000 0.1279070), wk = 0.0023810 k( 194) = ( 0.0000000 0.0000000 0.1162791), wk = 0.0023810 k( 195) = ( 0.0000000 0.0000000 0.1046512), wk = 0.0023810 k( 196) = ( 0.0000000 0.0000000 0.0930233), wk = 0.0023810 k( 197) = ( 0.0000000 0.0000000 0.0813954), wk = 0.0023810 k( 198) = ( 0.0000000 0.0000000 0.0697674), wk = 0.0023810 k( 199) = ( 0.0000000 0.0000000 0.0581395), wk = 0.0023810 k( 200) = ( 0.0000000 0.0000000 0.0465116), wk = 0.0023810 k( 201) = ( 0.0000000 0.0000000 0.0348837), wk = 0.0023810 k( 202) = ( 0.0000000 0.0000000 0.0232558), wk = 0.0023810 k( 203) = ( 0.0000000 0.0000000 0.0116279), wk = 0.0023810 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 206) = ( -0.0227273 0.0227273 0.0000000), wk = 0.0023810 k( 207) = ( -0.0454546 0.0454546 -0.0000000), wk = 0.0023810 k( 208) = ( -0.0681818 0.0681818 0.0000000), wk = 0.0023810 k( 209) = ( -0.0909091 0.0909091 0.0000000), wk = 0.0023810 k( 210) = ( -0.1136364 0.1136364 0.0000000), wk = 0.0023810 k( 211) = ( -0.1363636 0.1363636 0.0000000), wk = 0.0023810 k( 212) = ( -0.1590909 0.1590909 0.0000000), wk = 0.0023810 k( 213) = ( -0.1818182 0.1818182 0.0000000), wk = 0.0023810 k( 214) = ( -0.2045454 0.2045454 0.0000000), wk = 0.0023810 k( 215) = ( -0.2272727 0.2272727 -0.0000000), wk = 0.0023810 k( 216) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0023810 k( 217) = ( -0.2727273 0.2727273 -0.0000000), wk = 0.0023810 k( 218) = ( -0.2954545 0.2954545 0.0000000), wk = 0.0023810 k( 219) = ( -0.3181818 0.3181818 0.0000000), wk = 0.0023810 k( 220) = ( -0.3409091 0.3409091 0.0000000), wk = 0.0023810 k( 221) = ( -0.3636364 0.3636364 0.0000000), wk = 0.0023810 k( 222) = ( -0.3863636 0.3863636 0.0000000), wk = 0.0023810 k( 223) = ( -0.4090909 0.4090909 0.0000000), wk = 0.0023810 k( 224) = ( -0.4318182 0.4318182 -0.0000000), wk = 0.0023810 k( 225) = ( -0.4545455 0.4545455 -0.0000000), wk = 0.0023810 k( 226) = ( -0.4772727 0.4772727 0.0000000), wk = 0.0023810 k( 227) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0023810 k( 228) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0023810 k( 229) = ( -0.4941470 0.5058530 0.0000000), wk = 0.0023810 k( 230) = ( -0.4882940 0.5117060 0.0000000), wk = 0.0023810 k( 231) = ( -0.4824410 0.5175590 0.0000000), wk = 0.0023810 k( 232) = ( -0.4765880 0.5234120 -0.0000000), wk = 0.0023810 k( 233) = ( -0.4707350 0.5292650 0.0000000), wk = 0.0023810 k( 234) = ( -0.4648820 0.5351180 -0.0000000), wk = 0.0023810 k( 235) = ( -0.4590290 0.5409710 -0.0000000), wk = 0.0023810 k( 236) = ( -0.4531760 0.5468240 0.0000000), wk = 0.0023810 k( 237) = ( -0.4473230 0.5526770 0.0000000), wk = 0.0023810 k( 238) = ( -0.4414700 0.5585300 -0.0000000), wk = 0.0023810 k( 239) = ( -0.4356170 0.5643830 -0.0000000), wk = 0.0023810 k( 240) = ( -0.4297640 0.5702360 -0.0000000), wk = 0.0023810 k( 241) = ( -0.4239110 0.5760890 -0.0000000), wk = 0.0023810 k( 242) = ( -0.4180580 0.5819420 -0.0000000), wk = 0.0023810 k( 243) = ( -0.4122050 0.5877950 -0.0000000), wk = 0.0023810 k( 244) = ( -0.4063520 0.5936480 0.0000000), wk = 0.0023810 k( 245) = ( -0.4004990 0.5995010 0.0000000), wk = 0.0023810 k( 246) = ( -0.3946460 0.6053540 0.0000000), wk = 0.0023810 k( 247) = ( -0.3887930 0.6112070 -0.0000000), wk = 0.0023810 k( 248) = ( -0.3829400 0.6170600 -0.0000000), wk = 0.0023810 k( 249) = ( -0.3770870 0.6229130 -0.0000000), wk = 0.0023810 k( 250) = ( -0.3712340 0.6287660 0.0000000), wk = 0.0023810 k( 251) = ( -0.3653811 0.6346189 0.0000000), wk = 0.0023810 k( 252) = ( -0.3595281 0.6404719 -0.0000000), wk = 0.0023810 k( 253) = ( -0.3536751 0.6463249 0.0000000), wk = 0.0023810 k( 254) = ( -0.3478221 0.6521779 0.0000000), wk = 0.0023810 k( 255) = ( -0.3419691 0.6580309 0.0000000), wk = 0.0023810 k( 256) = ( -0.3361161 0.6638839 0.0000000), wk = 0.0023810 k( 257) = ( -0.3302631 0.6697369 0.0000000), wk = 0.0023810 k( 258) = ( -0.3244101 0.6755899 -0.0000000), wk = 0.0023810 k( 259) = ( -0.3185571 0.6814429 0.0000000), wk = 0.0023810 k( 260) = ( -0.3127041 0.6872959 0.0000000), wk = 0.0023810 k( 261) = ( -0.3068511 0.6931489 -0.0000000), wk = 0.0023810 k( 262) = ( -0.3009981 0.6990019 0.0000000), wk = 0.0023810 k( 263) = ( -0.2951451 0.7048549 -0.0000000), wk = 0.0023810 k( 264) = ( -0.2892921 0.7107079 0.0000000), wk = 0.0023810 k( 265) = ( -0.2834391 0.7165609 0.0000000), wk = 0.0023810 k( 266) = ( -0.2775861 0.7224139 -0.0000000), wk = 0.0023810 k( 267) = ( -0.2717331 0.7282669 0.0000000), wk = 0.0023810 k( 268) = ( -0.2658801 0.7341199 0.0000000), wk = 0.0023810 k( 269) = ( -0.2658801 0.7341199 0.0000000), wk = 0.0023810 k( 270) = ( -0.2658801 0.7341199 0.0116279), wk = 0.0023810 k( 271) = ( -0.2658801 0.7341199 0.0232558), wk = 0.0023810 k( 272) = ( -0.2658801 0.7341199 0.0348837), wk = 0.0023810 k( 273) = ( -0.2658801 0.7341199 0.0465116), wk = 0.0023810 k( 274) = ( -0.2658801 0.7341199 0.0581395), wk = 0.0023810 k( 275) = ( -0.2658801 0.7341199 0.0697674), wk = 0.0023810 k( 276) = ( -0.2658801 0.7341199 0.0813954), wk = 0.0023810 k( 277) = ( -0.2658801 0.7341199 0.0930233), wk = 0.0023810 k( 278) = ( -0.2658801 0.7341199 0.1046512), wk = 0.0023810 k( 279) = ( -0.2658801 0.7341199 0.1162791), wk = 0.0023810 k( 280) = ( -0.2658801 0.7341199 0.1279070), wk = 0.0023810 k( 281) = ( -0.2658801 0.7341199 0.1395349), wk = 0.0023810 k( 282) = ( -0.2658801 0.7341199 0.1511628), wk = 0.0023810 k( 283) = ( -0.2658801 0.7341199 0.1627907), wk = 0.0023810 k( 284) = ( -0.2658801 0.7341199 0.1744186), wk = 0.0023810 k( 285) = ( -0.2658801 0.7341199 0.1860465), wk = 0.0023810 k( 286) = ( -0.2658801 0.7341199 0.1976744), wk = 0.0023810 k( 287) = ( -0.2658801 0.7341199 0.2093023), wk = 0.0023810 k( 288) = ( -0.2658801 0.7341199 0.2209302), wk = 0.0023810 k( 289) = ( -0.2658801 0.7341199 0.2325581), wk = 0.0023810 k( 290) = ( -0.2658801 0.7341199 0.2441861), wk = 0.0023810 k( 291) = ( -0.2658801 0.7341199 0.2558140), wk = 0.0023810 k( 292) = ( -0.2658801 0.7341199 0.2674419), wk = 0.0023810 k( 293) = ( -0.2658801 0.7341199 0.2790698), wk = 0.0023810 k( 294) = ( -0.2658801 0.7341199 0.2906977), wk = 0.0023810 k( 295) = ( -0.2658801 0.7341199 0.3023256), wk = 0.0023810 k( 296) = ( -0.2658801 0.7341199 0.3139535), wk = 0.0023810 k( 297) = ( -0.2658801 0.7341199 0.3255814), wk = 0.0023810 k( 298) = ( -0.2658801 0.7341199 0.3372093), wk = 0.0023810 k( 299) = ( -0.2658801 0.7341199 0.3488372), wk = 0.0023810 k( 300) = ( -0.2658801 0.7341199 0.3604651), wk = 0.0023810 k( 301) = ( -0.2658801 0.7341199 0.3720930), wk = 0.0023810 k( 302) = ( -0.2658801 0.7341199 0.3837209), wk = 0.0023810 k( 303) = ( -0.2658801 0.7341199 0.3953488), wk = 0.0023810 k( 304) = ( -0.2658801 0.7341199 0.4069767), wk = 0.0023810 k( 305) = ( -0.2658801 0.7341199 0.4186047), wk = 0.0023810 k( 306) = ( -0.2658801 0.7341199 0.4302326), wk = 0.0023810 k( 307) = ( -0.2658801 0.7341199 0.4418605), wk = 0.0023810 k( 308) = ( -0.2658801 0.7341199 0.4534884), wk = 0.0023810 k( 309) = ( -0.2658801 0.7341199 0.4651163), wk = 0.0023810 k( 310) = ( -0.2658801 0.7341199 0.4767442), wk = 0.0023810 k( 311) = ( -0.2658801 0.7341199 0.4883721), wk = 0.0023810 k( 312) = ( -0.2658801 0.7341199 0.5000000), wk = 0.0023810 k( 313) = ( -0.2658801 0.7341199 0.5000000), wk = 0.0023810 k( 314) = ( -0.2717331 0.7282669 0.5000000), wk = 0.0023810 k( 315) = ( -0.2775861 0.7224139 0.5000000), wk = 0.0023810 k( 316) = ( -0.2834391 0.7165609 0.5000000), wk = 0.0023810 k( 317) = ( -0.2892921 0.7107079 0.5000000), wk = 0.0023810 k( 318) = ( -0.2951451 0.7048549 0.5000000), wk = 0.0023810 k( 319) = ( -0.3009981 0.6990019 0.5000000), wk = 0.0023810 k( 320) = ( -0.3068511 0.6931489 0.5000000), wk = 0.0023810 k( 321) = ( -0.3127041 0.6872959 0.5000000), wk = 0.0023810 k( 322) = ( -0.3185571 0.6814429 0.5000000), wk = 0.0023810 k( 323) = ( -0.3244101 0.6755899 0.5000000), wk = 0.0023810 k( 324) = ( -0.3302631 0.6697369 0.5000000), wk = 0.0023810 k( 325) = ( -0.3361161 0.6638839 0.5000000), wk = 0.0023810 k( 326) = ( -0.3419691 0.6580309 0.5000000), wk = 0.0023810 k( 327) = ( -0.3478221 0.6521779 0.5000000), wk = 0.0023810 k( 328) = ( -0.3536751 0.6463249 0.5000000), wk = 0.0023810 k( 329) = ( -0.3595281 0.6404719 0.5000000), wk = 0.0023810 k( 330) = ( -0.3653811 0.6346189 0.5000000), wk = 0.0023810 k( 331) = ( -0.3712340 0.6287660 0.5000000), wk = 0.0023810 k( 332) = ( -0.3770870 0.6229130 0.5000000), wk = 0.0023810 k( 333) = ( -0.3829400 0.6170600 0.5000000), wk = 0.0023810 k( 334) = ( -0.3887930 0.6112070 0.5000000), wk = 0.0023810 k( 335) = ( -0.3946460 0.6053540 0.5000000), wk = 0.0023810 k( 336) = ( -0.4004990 0.5995010 0.5000000), wk = 0.0023810 k( 337) = ( -0.4063520 0.5936480 0.5000000), wk = 0.0023810 k( 338) = ( -0.4122050 0.5877950 0.5000000), wk = 0.0023810 k( 339) = ( -0.4180580 0.5819420 0.5000000), wk = 0.0023810 k( 340) = ( -0.4239110 0.5760890 0.5000000), wk = 0.0023810 k( 341) = ( -0.4297640 0.5702360 0.5000000), wk = 0.0023810 k( 342) = ( -0.4356170 0.5643830 0.5000000), wk = 0.0023810 k( 343) = ( -0.4414700 0.5585300 0.5000000), wk = 0.0023810 k( 344) = ( -0.4473230 0.5526770 0.5000000), wk = 0.0023810 k( 345) = ( -0.4531760 0.5468240 0.5000000), wk = 0.0023810 k( 346) = ( -0.4590290 0.5409710 0.5000000), wk = 0.0023810 k( 347) = ( -0.4648820 0.5351180 0.5000000), wk = 0.0023810 k( 348) = ( -0.4707350 0.5292650 0.5000000), wk = 0.0023810 k( 349) = ( -0.4765880 0.5234120 0.5000000), wk = 0.0023810 k( 350) = ( -0.4824410 0.5175590 0.5000000), wk = 0.0023810 k( 351) = ( -0.4882940 0.5117060 0.5000000), wk = 0.0023810 k( 352) = ( -0.4941470 0.5058530 0.5000000), wk = 0.0023810 k( 353) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 354) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 355) = ( -0.5000000 0.5000000 0.4883721), wk = 0.0023810 k( 356) = ( -0.5000000 0.5000000 0.4767442), wk = 0.0023810 k( 357) = ( -0.5000000 0.5000000 0.4651163), wk = 0.0023810 k( 358) = ( -0.5000000 0.5000000 0.4534884), wk = 0.0023810 k( 359) = ( -0.5000000 0.5000000 0.4418605), wk = 0.0023810 k( 360) = ( -0.5000000 0.5000000 0.4302326), wk = 0.0023810 k( 361) = ( -0.5000000 0.5000000 0.4186047), wk = 0.0023810 k( 362) = ( -0.5000000 0.5000000 0.4069767), wk = 0.0023810 k( 363) = ( -0.5000000 0.5000000 0.3953488), wk = 0.0023810 k( 364) = ( -0.5000000 0.5000000 0.3837209), wk = 0.0023810 k( 365) = ( -0.5000000 0.5000000 0.3720930), wk = 0.0023810 k( 366) = ( -0.5000000 0.5000000 0.3604651), wk = 0.0023810 k( 367) = ( -0.5000000 0.5000000 0.3488372), wk = 0.0023810 k( 368) = ( -0.5000000 0.5000000 0.3372093), wk = 0.0023810 k( 369) = ( -0.5000000 0.5000000 0.3255814), wk = 0.0023810 k( 370) = ( -0.5000000 0.5000000 0.3139535), wk = 0.0023810 k( 371) = ( -0.5000000 0.5000000 0.3023256), wk = 0.0023810 k( 372) = ( -0.5000000 0.5000000 0.2906977), wk = 0.0023810 k( 373) = ( -0.5000000 0.5000000 0.2790698), wk = 0.0023810 k( 374) = ( -0.5000000 0.5000000 0.2674419), wk = 0.0023810 k( 375) = ( -0.5000000 0.5000000 0.2558140), wk = 0.0023810 k( 376) = ( -0.5000000 0.5000000 0.2441860), wk = 0.0023810 k( 377) = ( -0.5000000 0.5000000 0.2325581), wk = 0.0023810 k( 378) = ( -0.5000000 0.5000000 0.2209302), wk = 0.0023810 k( 379) = ( -0.5000000 0.5000000 0.2093023), wk = 0.0023810 k( 380) = ( -0.5000000 0.5000000 0.1976744), wk = 0.0023810 k( 381) = ( -0.5000000 0.5000000 0.1860465), wk = 0.0023810 k( 382) = ( -0.5000000 0.5000000 0.1744186), wk = 0.0023810 k( 383) = ( -0.5000000 0.5000000 0.1627907), wk = 0.0023810 k( 384) = ( -0.5000000 0.5000000 0.1511628), wk = 0.0023810 k( 385) = ( -0.5000000 0.5000000 0.1395349), wk = 0.0023810 k( 386) = ( -0.5000000 0.5000000 0.1279070), wk = 0.0023810 k( 387) = ( -0.5000000 0.5000000 0.1162791), wk = 0.0023810 k( 388) = ( -0.5000000 0.5000000 0.1046512), wk = 0.0023810 k( 389) = ( -0.5000000 0.5000000 0.0930233), wk = 0.0023810 k( 390) = ( -0.5000000 0.5000000 0.0813954), wk = 0.0023810 k( 391) = ( -0.5000000 0.5000000 0.0697674), wk = 0.0023810 k( 392) = ( -0.5000000 0.5000000 0.0581395), wk = 0.0023810 k( 393) = ( -0.5000000 0.5000000 0.0465116), wk = 0.0023810 k( 394) = ( -0.5000000 0.5000000 0.0348837), wk = 0.0023810 k( 395) = ( -0.5000000 0.5000000 0.0232558), wk = 0.0023810 k( 396) = ( -0.5000000 0.5000000 0.0116279), wk = 0.0023810 k( 397) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0023810 k( 398) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023810 k( 399) = ( -0.0227273 0.0227273 0.5000000), wk = 0.0023810 k( 400) = ( -0.0454546 0.0454546 0.5000000), wk = 0.0023810 k( 401) = ( -0.0681818 0.0681818 0.5000000), wk = 0.0023810 k( 402) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0023810 k( 403) = ( -0.1136364 0.1136364 0.5000000), wk = 0.0023810 k( 404) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0023810 k( 405) = ( -0.1590909 0.1590909 0.5000000), wk = 0.0023810 k( 406) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0023810 k( 407) = ( -0.2045454 0.2045454 0.5000000), wk = 0.0023810 k( 408) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0023810 k( 409) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0023810 k( 410) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0023810 k( 411) = ( -0.2954545 0.2954545 0.5000000), wk = 0.0023810 k( 412) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0023810 k( 413) = ( -0.3409091 0.3409091 0.5000000), wk = 0.0023810 k( 414) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0023810 k( 415) = ( -0.3863636 0.3863636 0.5000000), wk = 0.0023810 k( 416) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0023810 k( 417) = ( -0.4318182 0.4318182 0.5000000), wk = 0.0023810 k( 418) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0023810 k( 419) = ( -0.4772727 0.4772727 0.5000000), wk = 0.0023810 k( 420) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0023810 Dense grid: 32443 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 236, 32) NL pseudopotentials 0.30 Mb ( 118, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 236, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.16 Mb ( 168, 2, 32) The potential is recalculated from file : ./ZrSi2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.2 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.2 secs Computing kpt #: 13 total cpu time spent up to now is 8.7 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.9 secs Computing kpt #: 18 total cpu time spent up to now is 11.4 secs Computing kpt #: 19 total cpu time spent up to now is 12.1 secs Computing kpt #: 20 total cpu time spent up to now is 12.7 secs Computing kpt #: 21 total cpu time spent up to now is 13.3 secs Computing kpt #: 22 total cpu time spent up to now is 13.9 secs Computing kpt #: 23 total cpu time spent up to now is 14.4 secs Computing kpt #: 24 total cpu time spent up to now is 14.9 secs Computing kpt #: 25 total cpu time spent up to now is 15.4 secs Computing kpt #: 26 total cpu time spent up to now is 15.8 secs Computing kpt #: 27 total cpu time spent up to now is 16.3 secs Computing kpt #: 28 total cpu time spent up to now is 16.8 secs Computing kpt #: 29 total cpu time spent up to now is 17.2 secs Computing kpt #: 30 total cpu time spent up to now is 17.6 secs Computing kpt #: 31 total cpu time spent up to now is 18.1 secs Computing kpt #: 32 total cpu time spent up to now is 18.6 secs Computing kpt #: 33 total cpu time spent up to now is 19.0 secs Computing kpt #: 34 total cpu time spent up to now is 19.5 secs Computing kpt #: 35 total cpu time spent up to now is 19.9 secs Computing kpt #: 36 total cpu time spent up to now is 20.4 secs Computing kpt #: 37 total cpu time spent up to now is 20.9 secs Computing kpt #: 38 total cpu time spent up to now is 21.3 secs Computing kpt #: 39 total cpu time spent up to now is 21.7 secs Computing kpt #: 40 total cpu time spent up to now is 22.2 secs Computing kpt #: 41 total cpu time spent up to now is 22.9 secs Computing kpt #: 42 total cpu time spent up to now is 23.5 secs Computing kpt #: 43 total cpu time spent up to now is 24.0 secs Computing kpt #: 44 total cpu time spent up to now is 24.5 secs Computing kpt #: 45 total cpu time spent up to now is 25.0 secs Computing kpt #: 46 total cpu time spent up to now is 25.5 secs Computing kpt #: 47 total cpu time spent up to now is 26.0 secs Computing kpt #: 48 total cpu time spent up to now is 26.5 secs Computing kpt #: 49 total cpu time spent up to now is 27.0 secs Computing kpt #: 50 total cpu time spent up to now is 27.6 secs Computing kpt #: 51 total cpu time spent up to now is 28.1 secs Computing kpt #: 52 total cpu time spent up to now is 28.6 secs Computing kpt #: 53 total cpu time spent up to now is 29.2 secs Computing kpt #: 54 total cpu time spent up to now is 29.8 secs Computing kpt #: 55 total cpu time spent up to now is 30.3 secs Computing kpt #: 56 total cpu time spent up to now is 30.9 secs Computing kpt #: 57 total cpu time spent up to now is 31.5 secs Computing kpt #: 58 total cpu time spent up to now is 32.0 secs Computing kpt #: 59 total cpu time spent up to now is 32.5 secs Computing kpt #: 60 total cpu time spent up to now is 33.0 secs Computing kpt #: 61 total cpu time spent up to now is 33.5 secs Computing kpt #: 62 total cpu time spent up to now is 34.1 secs Computing kpt #: 63 total cpu time spent up to now is 34.5 secs Computing kpt #: 64 total cpu time spent up to now is 35.1 secs Computing kpt #: 65 total cpu time spent up to now is 35.6 secs Computing kpt #: 66 total cpu time spent up to now is 36.1 secs Computing kpt #: 67 total cpu time spent up to now is 36.6 secs Computing kpt #: 68 total cpu time spent up to now is 37.2 secs Computing kpt #: 69 total cpu time spent up to now is 37.8 secs Computing kpt #: 70 total cpu time spent up to now is 38.5 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 39.6 secs Computing kpt #: 72 total cpu time spent up to now is 40.4 secs Computing kpt #: 73 total cpu time spent up to now is 41.0 secs Computing kpt #: 74 total cpu time spent up to now is 41.4 secs Computing kpt #: 75 total cpu time spent up to now is 41.9 secs Computing kpt #: 76 total cpu time spent up to now is 42.4 secs Computing kpt #: 77 total cpu time spent up to now is 42.8 secs Computing kpt #: 78 total cpu time spent up to now is 43.3 secs Computing kpt #: 79 total cpu time spent up to now is 43.7 secs Computing kpt #: 80 total cpu time spent up to now is 44.1 secs Computing kpt #: 81 total cpu time spent up to now is 44.6 secs Computing kpt #: 82 total cpu time spent up to now is 45.0 secs Computing kpt #: 83 total cpu time spent up to now is 45.5 secs Computing kpt #: 84 total cpu time spent up to now is 45.9 secs Computing kpt #: 85 total cpu time spent up to now is 46.4 secs Computing kpt #: 86 total cpu time spent up to now is 46.9 secs Computing kpt #: 87 total cpu time spent up to now is 47.4 secs Computing kpt #: 88 total cpu time spent up to now is 47.9 secs Computing kpt #: 89 total cpu time spent up to now is 48.5 secs Computing kpt #: 90 total cpu time spent up to now is 49.4 secs Computing kpt #: 91 total cpu time spent up to now is 50.2 secs Computing kpt #: 92 total cpu time spent up to now is 50.7 secs Computing kpt #: 93 total cpu time spent up to now is 51.2 secs Computing kpt #: 94 total cpu time spent up to now is 51.8 secs Computing kpt #: 95 total cpu time spent up to now is 52.3 secs Computing kpt #: 96 total cpu time spent up to now is 52.8 secs Computing kpt #: 97 total cpu time spent up to now is 53.4 secs Computing kpt #: 98 total cpu time spent up to now is 54.0 secs Computing kpt #: 99 total cpu time spent up to now is 54.6 secs Computing kpt #: 100 total cpu time spent up to now is 55.2 secs Computing kpt #: 101 total cpu time spent up to now is 55.8 secs Computing kpt #: 102 total cpu time spent up to now is 56.3 secs Computing kpt #: 103 total cpu time spent up to now is 56.9 secs Computing kpt #: 104 total cpu time spent up to now is 57.4 secs Computing kpt #: 105 total cpu time spent up to now is 58.0 secs Computing kpt #: 106 total cpu time spent up to now is 58.5 secs Computing kpt #: 107 total cpu time spent up to now is 59.1 secs Computing kpt #: 108 total cpu time spent up to now is 59.6 secs Computing kpt #: 109 total cpu time spent up to now is 60.2 secs Computing kpt #: 110 total cpu time spent up to now is 60.7 secs Computing kpt #: 111 total cpu time spent up to now is 61.2 secs Computing kpt #: 112 total cpu time spent up to now is 61.8 secs Computing kpt #: 113 total cpu time spent up to now is 62.3 secs Computing kpt #: 114 total cpu time spent up to now is 62.8 secs Computing kpt #: 115 total cpu time spent up to now is 63.4 secs Computing kpt #: 116 total cpu time spent up to now is 63.9 secs Computing kpt #: 117 total cpu time spent up to now is 64.6 secs Computing kpt #: 118 total cpu time spent up to now is 65.3 secs Computing kpt #: 119 total cpu time spent up to now is 66.0 secs Computing kpt #: 120 total cpu time spent up to now is 66.8 secs Computing kpt #: 121 total cpu time spent up to now is 67.5 secs Computing kpt #: 122 total cpu time spent up to now is 68.1 secs Computing kpt #: 123 total cpu time spent up to now is 68.6 secs Computing kpt #: 124 total cpu time spent up to now is 69.1 secs Computing kpt #: 125 total cpu time spent up to now is 69.7 secs Computing kpt #: 126 total cpu time spent up to now is 70.2 secs Computing kpt #: 127 total cpu time spent up to now is 70.6 secs Computing kpt #: 128 total cpu time spent up to now is 71.1 secs Computing kpt #: 129 total cpu time spent up to now is 71.6 secs Computing kpt #: 130 total cpu time spent up to now is 72.0 secs Computing kpt #: 131 total cpu time spent up to now is 72.5 secs Computing kpt #: 132 total cpu time spent up to now is 72.9 secs Computing kpt #: 133 total cpu time spent up to now is 73.4 secs Computing kpt #: 134 total cpu time spent up to now is 73.8 secs Computing kpt #: 135 total cpu time spent up to now is 74.2 secs Computing kpt #: 136 total cpu time spent up to now is 74.6 secs Computing kpt #: 137 total cpu time spent up to now is 75.1 secs Computing kpt #: 138 total cpu time spent up to now is 75.5 secs Computing kpt #: 139 total cpu time spent up to now is 76.0 secs Computing kpt #: 140 total cpu time spent up to now is 76.4 secs Computing kpt #: 141 total cpu time spent up to now is 76.9 secs Computing kpt #: 142 total cpu time spent up to now is 77.3 secs Computing kpt #: 143 total cpu time spent up to now is 77.8 secs Computing kpt #: 144 total cpu time spent up to now is 78.3 secs Computing kpt #: 145 total cpu time spent up to now is 78.9 secs Computing kpt #: 146 total cpu time spent up to now is 79.5 secs Computing kpt #: 147 total cpu time spent up to now is 80.0 secs Computing kpt #: 148 total cpu time spent up to now is 80.6 secs Computing kpt #: 149 total cpu time spent up to now is 81.1 secs Computing kpt #: 150 total cpu time spent up to now is 81.6 secs Computing kpt #: 151 total cpu time spent up to now is 82.0 secs Computing kpt #: 152 total cpu time spent up to now is 82.5 secs Computing kpt #: 153 total cpu time spent up to now is 82.9 secs Computing kpt #: 154 total cpu time spent up to now is 83.4 secs Computing kpt #: 155 total cpu time spent up to now is 83.8 secs Computing kpt #: 156 total cpu time spent up to now is 84.3 secs Computing kpt #: 157 total cpu time spent up to now is 84.7 secs Computing kpt #: 158 total cpu time spent up to now is 85.2 secs Computing kpt #: 159 total cpu time spent up to now is 85.7 secs Computing kpt #: 160 total cpu time spent up to now is 86.2 secs Computing kpt #: 161 total cpu time spent up to now is 86.7 secs Computing kpt #: 162 total cpu time spent up to now is 87.3 secs Computing kpt #: 163 total cpu time spent up to now is 87.8 secs Computing kpt #: 164 total cpu time spent up to now is 88.5 secs Computing kpt #: 165 total cpu time spent up to now is 89.0 secs Computing kpt #: 166 total cpu time spent up to now is 89.5 secs Computing kpt #: 167 total cpu time spent up to now is 89.9 secs Computing kpt #: 168 total cpu time spent up to now is 90.4 secs Computing kpt #: 169 total cpu time spent up to now is 90.8 secs Computing kpt #: 170 total cpu time spent up to now is 91.3 secs Computing kpt #: 171 total cpu time spent up to now is 91.9 secs Computing kpt #: 172 total cpu time spent up to now is 92.4 secs Computing kpt #: 173 total cpu time spent up to now is 93.0 secs Computing kpt #: 174 total cpu time spent up to now is 93.5 secs Computing kpt #: 175 total cpu time spent up to now is 94.2 secs Computing kpt #: 176 total cpu time spent up to now is 94.9 secs Computing kpt #: 177 total cpu time spent up to now is 95.4 secs Computing kpt #: 178 total cpu time spent up to now is 95.9 secs Computing kpt #: 179 total cpu time spent up to now is 96.3 secs Computing kpt #: 180 total cpu time spent up to now is 96.8 secs Computing kpt #: 181 total cpu time spent up to now is 97.2 secs Computing kpt #: 182 total cpu time spent up to now is 97.6 secs Computing kpt #: 183 total cpu time spent up to now is 98.1 secs Computing kpt #: 184 total cpu time spent up to now is 98.5 secs Computing kpt #: 185 total cpu time spent up to now is 98.9 secs Computing kpt #: 186 total cpu time spent up to now is 99.3 secs Computing kpt #: 187 total cpu time spent up to now is 99.8 secs Computing kpt #: 188 total cpu time spent up to now is 100.2 secs Computing kpt #: 189 total cpu time spent up to now is 100.6 secs Computing kpt #: 190 total cpu time spent up to now is 101.0 secs Computing kpt #: 191 total cpu time spent up to now is 101.5 secs Computing kpt #: 192 total cpu time spent up to now is 101.9 secs Computing kpt #: 193 total cpu time spent up to now is 102.5 secs Computing kpt #: 194 total cpu time spent up to now is 103.1 secs Computing kpt #: 195 total cpu time spent up to now is 103.7 secs Computing kpt #: 196 total cpu time spent up to now is 104.2 secs Computing kpt #: 197 total cpu time spent up to now is 104.7 secs Computing kpt #: 198 total cpu time spent up to now is 105.3 secs Computing kpt #: 199 total cpu time spent up to now is 105.8 secs Computing kpt #: 200 total cpu time spent up to now is 106.3 secs Computing kpt #: 201 total cpu time spent up to now is 106.8 secs Computing kpt #: 202 total cpu time spent up to now is 107.2 secs Computing kpt #: 203 total cpu time spent up to now is 107.7 secs Computing kpt #: 204 total cpu time spent up to now is 108.2 secs Computing kpt #: 205 total cpu time spent up to now is 108.7 secs Computing kpt #: 206 total cpu time spent up to now is 109.3 secs Computing kpt #: 207 total cpu time spent up to now is 109.8 secs Computing kpt #: 208 total cpu time spent up to now is 110.4 secs Computing kpt #: 209 total cpu time spent up to now is 111.0 secs Computing kpt #: 210 total cpu time spent up to now is 111.6 secs Computing kpt #: 211 total cpu time spent up to now is 112.3 secs Computing kpt #: 212 total cpu time spent up to now is 112.9 secs Computing kpt #: 213 total cpu time spent up to now is 113.4 secs Computing kpt #: 214 total cpu time spent up to now is 113.8 secs Computing kpt #: 215 total cpu time spent up to now is 114.3 secs Computing kpt #: 216 total cpu time spent up to now is 114.7 secs Computing kpt #: 217 total cpu time spent up to now is 115.2 secs Computing kpt #: 218 total cpu time spent up to now is 115.6 secs Computing kpt #: 219 total cpu time spent up to now is 116.0 secs Computing kpt #: 220 total cpu time spent up to now is 116.4 secs Computing kpt #: 221 total cpu time spent up to now is 116.8 secs Computing kpt #: 222 total cpu time spent up to now is 117.2 secs Computing kpt #: 223 total cpu time spent up to now is 117.6 secs Computing kpt #: 224 total cpu time spent up to now is 118.1 secs Computing kpt #: 225 total cpu time spent up to now is 118.5 secs Computing kpt #: 226 total cpu time spent up to now is 118.9 secs Computing kpt #: 227 total cpu time spent up to now is 119.3 secs Computing kpt #: 228 total cpu time spent up to now is 119.6 secs Computing kpt #: 229 total cpu time spent up to now is 120.0 secs Computing kpt #: 230 total cpu time spent up to now is 120.4 secs Computing kpt #: 231 total cpu time spent up to now is 120.8 secs Computing kpt #: 232 total cpu time spent up to now is 121.2 secs Computing kpt #: 233 total cpu time spent up to now is 121.7 secs Computing kpt #: 234 total cpu time spent up to now is 122.3 secs Computing kpt #: 235 total cpu time spent up to now is 122.9 secs Computing kpt #: 236 total cpu time spent up to now is 123.4 secs Computing kpt #: 237 total cpu time spent up to now is 123.8 secs Computing kpt #: 238 total cpu time spent up to now is 124.2 secs Computing kpt #: 239 total cpu time spent up to now is 124.6 secs Computing kpt #: 240 total cpu time spent up to now is 125.0 secs Computing kpt #: 241 total cpu time spent up to now is 125.3 secs Computing kpt #: 242 total cpu time spent up to now is 125.7 secs Computing kpt #: 243 total cpu time spent up to now is 126.1 secs Computing kpt #: 244 total cpu time spent up to now is 126.5 secs Computing kpt #: 245 total cpu time spent up to now is 126.9 secs Computing kpt #: 246 total cpu time spent up to now is 127.3 secs Computing kpt #: 247 total cpu time spent up to now is 127.6 secs Computing kpt #: 248 total cpu time spent up to now is 128.0 secs Computing kpt #: 249 total cpu time spent up to now is 128.4 secs Computing kpt #: 250 total cpu time spent up to now is 128.8 secs Computing kpt #: 251 total cpu time spent up to now is 129.3 secs Computing kpt #: 252 total cpu time spent up to now is 129.8 secs Computing kpt #: 253 total cpu time spent up to now is 130.3 secs Computing kpt #: 254 total cpu time spent up to now is 130.7 secs Computing kpt #: 255 total cpu time spent up to now is 131.2 secs Computing kpt #: 256 total cpu time spent up to now is 131.7 secs Computing kpt #: 257 total cpu time spent up to now is 132.2 secs Computing kpt #: 258 total cpu time spent up to now is 132.7 secs Computing kpt #: 259 total cpu time spent up to now is 133.3 secs Computing kpt #: 260 total cpu time spent up to now is 133.9 secs Computing kpt #: 261 total cpu time spent up to now is 134.5 secs Computing kpt #: 262 total cpu time spent up to now is 135.1 secs Computing kpt #: 263 total cpu time spent up to now is 135.9 secs Computing kpt #: 264 total cpu time spent up to now is 136.5 secs Computing kpt #: 265 total cpu time spent up to now is 137.1 secs Computing kpt #: 266 total cpu time spent up to now is 137.6 secs Computing kpt #: 267 total cpu time spent up to now is 138.1 secs Computing kpt #: 268 total cpu time spent up to now is 138.6 secs Computing kpt #: 269 total cpu time spent up to now is 139.1 secs Computing kpt #: 270 total cpu time spent up to now is 139.6 secs Computing kpt #: 271 total cpu time spent up to now is 140.1 secs Computing kpt #: 272 total cpu time spent up to now is 140.6 secs Computing kpt #: 273 total cpu time spent up to now is 141.2 secs Computing kpt #: 274 total cpu time spent up to now is 141.8 secs Computing kpt #: 275 total cpu time spent up to now is 142.3 secs Computing kpt #: 276 total cpu time spent up to now is 142.8 secs Computing kpt #: 277 total cpu time spent up to now is 143.4 secs Computing kpt #: 278 total cpu time spent up to now is 143.9 secs Computing kpt #: 279 total cpu time spent up to now is 144.4 secs Computing kpt #: 280 total cpu time spent up to now is 145.0 secs Computing kpt #: 281 total cpu time spent up to now is 145.5 secs Computing kpt #: 282 total cpu time spent up to now is 146.0 secs Computing kpt #: 283 total cpu time spent up to now is 146.5 secs Computing kpt #: 284 total cpu time spent up to now is 147.0 secs Computing kpt #: 285 total cpu time spent up to now is 147.4 secs Computing kpt #: 286 total cpu time spent up to now is 147.9 secs Computing kpt #: 287 total cpu time spent up to now is 148.4 secs Computing kpt #: 288 total cpu time spent up to now is 148.8 secs Computing kpt #: 289 total cpu time spent up to now is 149.3 secs Computing kpt #: 290 total cpu time spent up to now is 149.7 secs Computing kpt #: 291 total cpu time spent up to now is 150.2 secs Computing kpt #: 292 total cpu time spent up to now is 150.7 secs Computing kpt #: 293 total cpu time spent up to now is 151.1 secs Computing kpt #: 294 total cpu time spent up to now is 151.6 secs Computing kpt #: 295 total cpu time spent up to now is 152.1 secs Computing kpt #: 296 total cpu time spent up to now is 152.6 secs Computing kpt #: 297 total cpu time spent up to now is 153.1 secs Computing kpt #: 298 total cpu time spent up to now is 153.5 secs Computing kpt #: 299 total cpu time spent up to now is 154.0 secs Computing kpt #: 300 total cpu time spent up to now is 154.5 secs Computing kpt #: 301 total cpu time spent up to now is 155.0 secs Computing kpt #: 302 total cpu time spent up to now is 155.4 secs Computing kpt #: 303 total cpu time spent up to now is 155.9 secs Computing kpt #: 304 total cpu time spent up to now is 156.4 secs Computing kpt #: 305 total cpu time spent up to now is 156.9 secs Computing kpt #: 306 total cpu time spent up to now is 157.5 secs Computing kpt #: 307 total cpu time spent up to now is 158.0 secs Computing kpt #: 308 total cpu time spent up to now is 158.6 secs Computing kpt #: 309 total cpu time spent up to now is 159.1 secs Computing kpt #: 310 total cpu time spent up to now is 159.6 secs Computing kpt #: 311 total cpu time spent up to now is 160.2 secs Computing kpt #: 312 total cpu time spent up to now is 160.7 secs Computing kpt #: 313 total cpu time spent up to now is 161.2 secs Computing kpt #: 314 total cpu time spent up to now is 161.8 secs Computing kpt #: 315 total cpu time spent up to now is 162.2 secs Computing kpt #: 316 total cpu time spent up to now is 162.7 secs Computing kpt #: 317 total cpu time spent up to now is 163.2 secs Computing kpt #: 318 total cpu time spent up to now is 163.7 secs Computing kpt #: 319 total cpu time spent up to now is 164.2 secs Computing kpt #: 320 total cpu time spent up to now is 164.7 secs Computing kpt #: 321 total cpu time spent up to now is 165.1 secs Computing kpt #: 322 total cpu time spent up to now is 165.6 secs Computing kpt #: 323 total cpu time spent up to now is 166.1 secs Computing kpt #: 324 total cpu time spent up to now is 166.6 secs Computing kpt #: 325 total cpu time spent up to now is 167.1 secs Computing kpt #: 326 total cpu time spent up to now is 167.6 secs Computing kpt #: 327 total cpu time spent up to now is 168.1 secs Computing kpt #: 328 total cpu time spent up to now is 168.6 secs Computing kpt #: 329 total cpu time spent up to now is 169.0 secs Computing kpt #: 330 total cpu time spent up to now is 169.5 secs Computing kpt #: 331 total cpu time spent up to now is 169.9 secs Computing kpt #: 332 total cpu time spent up to now is 170.3 secs Computing kpt #: 333 total cpu time spent up to now is 170.8 secs Computing kpt #: 334 total cpu time spent up to now is 171.3 secs Computing kpt #: 335 total cpu time spent up to now is 171.8 secs Computing kpt #: 336 total cpu time spent up to now is 172.3 secs Computing kpt #: 337 total cpu time spent up to now is 172.7 secs Computing kpt #: 338 total cpu time spent up to now is 173.2 secs Computing kpt #: 339 total cpu time spent up to now is 173.7 secs Computing kpt #: 340 total cpu time spent up to now is 174.2 secs Computing kpt #: 341 total cpu time spent up to now is 174.7 secs Computing kpt #: 342 total cpu time spent up to now is 175.3 secs Computing kpt #: 343 total cpu time spent up to now is 176.1 secs Computing kpt #: 344 total cpu time spent up to now is 177.1 secs Computing kpt #: 345 total cpu time spent up to now is 177.8 secs Computing kpt #: 346 total cpu time spent up to now is 178.5 secs Computing kpt #: 347 total cpu time spent up to now is 179.1 secs Computing kpt #: 348 total cpu time spent up to now is 179.6 secs Computing kpt #: 349 total cpu time spent up to now is 180.1 secs Computing kpt #: 350 total cpu time spent up to now is 180.5 secs Computing kpt #: 351 total cpu time spent up to now is 181.0 secs Computing kpt #: 352 total cpu time spent up to now is 181.5 secs Computing kpt #: 353 total cpu time spent up to now is 181.9 secs Computing kpt #: 354 total cpu time spent up to now is 182.4 secs Computing kpt #: 355 total cpu time spent up to now is 182.9 secs Computing kpt #: 356 total cpu time spent up to now is 183.4 secs Computing kpt #: 357 total cpu time spent up to now is 183.9 secs Computing kpt #: 358 total cpu time spent up to now is 184.3 secs Computing kpt #: 359 total cpu time spent up to now is 184.8 secs Computing kpt #: 360 total cpu time spent up to now is 185.2 secs Computing kpt #: 361 total cpu time spent up to now is 185.7 secs Computing kpt #: 362 total cpu time spent up to now is 186.2 secs Computing kpt #: 363 total cpu time spent up to now is 186.6 secs Computing kpt #: 364 total cpu time spent up to now is 187.0 secs Computing kpt #: 365 total cpu time spent up to now is 187.4 secs Computing kpt #: 366 total cpu time spent up to now is 187.8 secs Computing kpt #: 367 total cpu time spent up to now is 188.2 secs Computing kpt #: 368 total cpu time spent up to now is 188.6 secs Computing kpt #: 369 total cpu time spent up to now is 189.0 secs Computing kpt #: 370 total cpu time spent up to now is 189.4 secs Computing kpt #: 371 total cpu time spent up to now is 189.8 secs Computing kpt #: 372 total cpu time spent up to now is 190.3 secs Computing kpt #: 373 total cpu time spent up to now is 190.8 secs Computing kpt #: 374 total cpu time spent up to now is 191.3 secs Computing kpt #: 375 total cpu time spent up to now is 191.7 secs Computing kpt #: 376 total cpu time spent up to now is 192.1 secs Computing kpt #: 377 total cpu time spent up to now is 192.5 secs Computing kpt #: 378 total cpu time spent up to now is 192.9 secs Computing kpt #: 379 total cpu time spent up to now is 193.3 secs Computing kpt #: 380 total cpu time spent up to now is 193.7 secs Computing kpt #: 381 total cpu time spent up to now is 194.0 secs Computing kpt #: 382 total cpu time spent up to now is 194.4 secs Computing kpt #: 383 total cpu time spent up to now is 194.8 secs Computing kpt #: 384 total cpu time spent up to now is 195.2 secs Computing kpt #: 385 total cpu time spent up to now is 195.6 secs Computing kpt #: 386 total cpu time spent up to now is 196.0 secs Computing kpt #: 387 total cpu time spent up to now is 196.4 secs Computing kpt #: 388 total cpu time spent up to now is 196.8 secs Computing kpt #: 389 total cpu time spent up to now is 197.1 secs Computing kpt #: 390 total cpu time spent up to now is 197.5 secs Computing kpt #: 391 total cpu time spent up to now is 197.9 secs Computing kpt #: 392 total cpu time spent up to now is 198.3 secs Computing kpt #: 393 total cpu time spent up to now is 198.7 secs Computing kpt #: 394 total cpu time spent up to now is 199.1 secs Computing kpt #: 395 total cpu time spent up to now is 199.5 secs Computing kpt #: 396 total cpu time spent up to now is 199.8 secs Computing kpt #: 397 total cpu time spent up to now is 200.2 secs Computing kpt #: 398 total cpu time spent up to now is 200.7 secs Computing kpt #: 399 total cpu time spent up to now is 201.3 secs Computing kpt #: 400 total cpu time spent up to now is 201.8 secs Computing kpt #: 401 total cpu time spent up to now is 202.4 secs Computing kpt #: 402 total cpu time spent up to now is 203.0 secs Computing kpt #: 403 total cpu time spent up to now is 203.6 secs Computing kpt #: 404 total cpu time spent up to now is 204.2 secs Computing kpt #: 405 total cpu time spent up to now is 204.8 secs Computing kpt #: 406 total cpu time spent up to now is 205.5 secs Computing kpt #: 407 total cpu time spent up to now is 206.2 secs Computing kpt #: 408 total cpu time spent up to now is 206.9 secs Computing kpt #: 409 total cpu time spent up to now is 208.0 secs Computing kpt #: 410 total cpu time spent up to now is 208.7 secs Computing kpt #: 411 total cpu time spent up to now is 209.2 secs Computing kpt #: 412 total cpu time spent up to now is 209.7 secs Computing kpt #: 413 total cpu time spent up to now is 210.2 secs Computing kpt #: 414 total cpu time spent up to now is 210.7 secs Computing kpt #: 415 total cpu time spent up to now is 211.2 secs Computing kpt #: 416 total cpu time spent up to now is 211.7 secs Computing kpt #: 417 total cpu time spent up to now is 212.1 secs Computing kpt #: 418 total cpu time spent up to now is 212.6 secs Computing kpt #: 419 total cpu time spent up to now is 213.0 secs Computing kpt #: 420 total cpu time spent up to now is 213.5 secs ethr = 4.17E-08, avg # of iterations = 32.7 total cpu time spent up to now is 213.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4055 PWs) bands (ev): -2.1551 -2.1551 -0.2968 -0.2968 1.7763 1.7763 6.4436 6.4436 7.0573 7.0573 7.1731 7.1731 7.2455 7.2455 7.5087 7.5087 7.6346 7.6346 8.0170 8.0170 8.1415 8.1415 10.2460 10.2460 11.0400 11.0400 11.4534 11.4534 11.4940 11.4940 11.5617 11.5617 k = 0.0059 0.0234-0.0000 ( 4055 PWs) bands (ev): -2.1536 -2.1536 -0.2960 -0.2960 1.7780 1.7780 6.4297 6.4297 7.0568 7.0568 7.1702 7.1702 7.2468 7.2468 7.5189 7.5189 7.6245 7.6245 8.0249 8.0249 8.1391 8.1391 10.2506 10.2506 11.0420 11.0420 11.4364 11.4364 11.4980 11.4980 11.5625 11.5625 k = 0.0118 0.0469-0.0000 ( 4055 PWs) bands (ev): -2.1489 -2.1489 -0.2937 -0.2937 1.7831 1.7831 6.3892 6.3892 7.0553 7.0553 7.1638 7.1638 7.2505 7.2505 7.5465 7.5465 7.5970 7.5970 8.0465 8.0465 8.1320 8.1320 10.2641 10.2641 11.0479 11.0479 11.3889 11.3889 11.5095 11.5095 11.5646 11.5646 k = 0.0177 0.0703-0.0000 ( 4049 PWs) bands (ev): -2.1412 -2.1412 -0.2898 -0.2898 1.7916 1.7916 6.3246 6.3246 7.0522 7.0522 7.1578 7.1578 7.2568 7.2568 7.5551 7.5551 7.5874 7.5874 8.0771 8.0771 8.1203 8.1203 10.2856 10.2856 11.0578 11.0578 11.3179 11.3179 11.5268 11.5268 11.5691 11.5691 k = 0.0236 0.0938-0.0000 ( 4045 PWs) bands (ev): -2.1304 -2.1304 -0.2844 -0.2844 1.8035 1.8035 6.2394 6.2394 7.0466 7.0466 7.1550 7.1550 7.2656 7.2656 7.5078 7.5078 7.6318 7.6318 8.1036 8.1036 8.1131 8.1131 10.3134 10.3134 11.0714 11.0714 11.2304 11.2304 11.5430 11.5430 11.5817 11.5818 k = 0.0295 0.1172-0.0000 ( 4043 PWs) bands (ev): -2.1164 -2.1164 -0.2774 -0.2774 1.8187 1.8187 6.1375 6.1375 7.0372 7.0372 7.1565 7.1565 7.2769 7.2769 7.4569 7.4569 7.6785 7.6785 8.0834 8.0834 8.1505 8.1505 10.3458 10.3458 11.0885 11.0885 11.1321 11.1321 11.5504 11.5504 11.6087 11.6087 k = 0.0355 0.1407-0.0000 ( 4043 PWs) bands (ev): -2.0995 -2.0995 -0.2690 -0.2690 1.8372 1.8372 6.0224 6.0224 7.0215 7.0215 7.1625 7.1625 7.2908 7.2908 7.4069 7.4069 7.7243 7.7243 8.0590 8.0590 8.1888 8.1888 10.3807 10.3807 11.0270 11.0270 11.1091 11.1091 11.5524 11.5524 11.6424 11.6424 k = 0.0414 0.1641-0.0000 ( 4045 PWs) bands (ev): -2.0794 -2.0794 -0.2590 -0.2590 1.8591 1.8591 5.8969 5.8969 6.9966 6.9966 7.1725 7.1725 7.3072 7.3072 7.3619 7.3619 7.7679 7.7679 8.0309 8.0309 8.2268 8.2268 10.4159 10.4159 10.9182 10.9182 11.1328 11.1328 11.5523 11.5523 11.6720 11.6720 k = 0.0473 0.1875-0.0000 ( 4034 PWs) bands (ev): -2.0563 -2.0563 -0.2476 -0.2476 1.8842 1.8842 5.7634 5.7634 6.9596 6.9596 7.1861 7.1861 7.3235 7.3235 7.3282 7.3282 7.8083 7.8083 7.9995 7.9995 8.2641 8.2641 10.4494 10.4494 10.8076 10.8076 11.1594 11.1594 11.5508 11.5508 11.6856 11.6856 k = 0.0532 0.2110-0.0000 ( 4034 PWs) bands (ev): -2.0302 -2.0302 -0.2348 -0.2348 1.9125 1.9125 5.6237 5.6237 6.9092 6.9092 7.2028 7.2028 7.2998 7.2998 7.3477 7.3477 7.8450 7.8450 7.9651 7.9651 8.3001 8.3001 10.4797 10.4797 10.6964 10.6964 11.1887 11.1887 11.5481 11.5481 11.6755 11.6755 k = 0.0591 0.2344-0.0000 ( 4038 PWs) bands (ev): -2.0011 -2.0011 -0.2206 -0.2206 1.9439 1.9439 5.4794 5.4794 6.8462 6.8462 7.2221 7.2221 7.2845 7.2845 7.3716 7.3716 7.8779 7.8779 7.9282 7.9282 8.3349 8.3349 10.5051 10.5051 10.5863 10.5863 11.2203 11.2203 11.5436 11.5436 11.6437 11.6437 k = 0.0650 0.2579-0.0000 ( 4034 PWs) bands (ev): -1.9690 -1.9690 -0.2050 -0.2050 1.9785 1.9785 5.3315 5.3315 6.7731 6.7731 7.2433 7.2433 7.2777 7.2777 7.3980 7.3980 7.8890 7.8890 7.9067 7.9067 8.3682 8.3682 10.4733 10.4733 10.5290 10.5290 11.2540 11.2540 11.5357 11.5357 11.5993 11.5993 k = 0.0709 0.2813-0.0000 ( 4034 PWs) bands (ev): -1.9339 -1.9339 -0.1882 -0.1882 2.0160 2.0160 5.1811 5.1811 6.6924 6.6924 7.2624 7.2624 7.2809 7.2809 7.4269 7.4269 7.8480 7.8480 7.9314 7.9314 8.4001 8.4001 10.3662 10.3662 10.5426 10.5426 11.2895 11.2895 11.5154 11.5154 11.5585 11.5585 k = 0.0768 0.3048-0.0000 ( 4040 PWs) bands (ev): -1.8959 -1.8959 -0.1701 -0.1701 2.0565 2.0565 5.0289 5.0289 6.6061 6.6061 7.2709 7.2709 7.3005 7.3005 7.4582 7.4582 7.8055 7.8055 7.9515 7.9515 8.4305 8.4305 10.2600 10.2600 10.5511 10.5511 11.3266 11.3266 11.4704 11.4704 11.5390 11.5390 k = 0.0827 0.3282-0.0000 ( 4038 PWs) bands (ev): -1.8550 -1.8550 -0.1508 -0.1508 2.0997 2.0997 4.8757 4.8757 6.5157 6.5157 7.2761 7.2761 7.3276 7.3276 7.4920 7.4920 7.7619 7.7619 7.9670 7.9670 8.4595 8.4595 10.1558 10.1558 10.5532 10.5532 11.3649 11.3649 11.4184 11.4184 11.5272 11.5272 k = 0.0886 0.3516-0.0000 ( 4042 PWs) bands (ev): -1.8112 -1.8112 -0.1304 -0.1304 2.1455 2.1455 4.7220 4.7220 6.4223 6.4223 7.2820 7.2820 7.3571 7.3571 7.5282 7.5282 7.7175 7.7175 7.9774 7.9774 8.4871 8.4871 10.0541 10.0541 10.5492 10.5492 11.3696 11.3696 11.4039 11.4039 11.5160 11.5160 k = 0.0945 0.3751-0.0000 ( 4046 PWs) bands (ev): -1.7647 -1.7647 -0.1089 -0.1089 2.1938 2.1938 4.5685 4.5685 6.3266 6.3266 7.2882 7.2882 7.3884 7.3884 7.5666 7.5666 7.6727 7.6727 7.9823 7.9823 8.5135 8.5135 9.9549 9.9549 10.5396 10.5396 11.3273 11.3273 11.4425 11.4425 11.5047 11.5047 k = 0.1004 0.3985-0.0000 ( 4046 PWs) bands (ev): -1.7153 -1.7153 -0.0864 -0.0864 2.2442 2.2442 4.4157 4.4157 6.2293 6.2293 7.2946 7.2946 7.4208 7.4208 7.6048 7.6048 7.6303 7.6303 7.9811 7.9811 8.5387 8.5387 9.8584 9.8584 10.5257 10.5257 11.2931 11.2931 11.4725 11.4725 11.4999 11.4999 k = 0.1064 0.4220-0.0000 ( 4052 PWs) bands (ev): -1.6632 -1.6632 -0.0630 -0.0630 2.2966 2.2966 4.2641 4.2641 6.1310 6.1310 7.3006 7.3006 7.4543 7.4543 7.5802 7.5802 7.6531 7.6531 7.9735 7.9735 8.5631 8.5631 9.7647 9.7647 10.5091 10.5091 11.2671 11.2671 11.4666 11.4666 11.5257 11.5257 k = 0.1123 0.4454-0.0000 ( 4058 PWs) bands (ev): -1.6084 -1.6084 -0.0388 -0.0388 2.3503 2.3503 4.1145 4.1145 6.0320 6.0320 7.3058 7.3058 7.4883 7.4883 7.5359 7.5359 7.6984 7.6984 7.9589 7.9589 8.5868 8.5868 9.6740 9.6740 10.4921 10.4921 11.2492 11.2492 11.4481 11.4481 11.5496 11.5496 k = 0.1182 0.4689-0.0000 ( 4056 PWs) bands (ev): -1.5509 -1.5509 -0.0138 -0.0138 2.4046 2.4046 3.9677 3.9677 5.9328 5.9328 7.3099 7.3099 7.4915 7.4915 7.5226 7.5226 7.7465 7.7465 7.9371 7.9371 8.6101 8.6101 9.5863 9.5863 10.4769 10.4769 11.2387 11.2387 11.4250 11.4250 11.5649 11.5649 k = 0.1241 0.4923-0.0000 ( 4062 PWs) bands (ev): -1.4910 -1.4910 0.0119 0.0119 2.4586 2.4586 3.8249 3.8249 5.8338 5.8338 7.3126 7.3126 7.4479 7.4479 7.5565 7.5565 7.7970 7.7970 7.9084 7.9084 8.6333 8.6333 9.5016 9.5016 10.4656 10.4656 11.2346 11.2346 11.3977 11.3977 11.5813 11.5813 k = 0.1300 0.5158-0.0000 ( 4074 PWs) bands (ev): -1.4285 -1.4285 0.0382 0.0382 2.5106 2.5106 3.6879 3.6879 5.7353 5.7353 7.3137 7.3137 7.4051 7.4051 7.5886 7.5886 7.8498 7.8498 7.8734 7.8734 8.6568 8.6568 9.4201 9.4201 10.4602 10.4602 11.2361 11.2361 11.3663 11.3663 11.6014 11.6014 k = 0.1359 0.5392-0.0000 ( 4070 PWs) bands (ev): -1.3637 -1.3637 0.0650 0.0650 2.5576 2.5576 3.5597 3.5597 5.6376 5.6376 7.3128 7.3128 7.3634 7.3634 7.6163 7.6163 7.8351 7.8351 7.9049 7.9049 8.6808 8.6808 9.3417 9.3417 10.4620 10.4620 11.2426 11.2426 11.3306 11.3306 11.6249 11.6249 k = 0.1418 0.5626-0.0000 ( 4074 PWs) bands (ev): -1.2965 -1.2965 0.0923 0.0923 2.5948 2.5948 3.4450 3.4450 5.5411 5.5411 7.3096 7.3096 7.3235 7.3235 7.6314 7.6314 7.8016 7.8016 7.9623 7.9623 8.7056 8.7056 9.2665 9.2665 10.4718 10.4718 11.2528 11.2528 11.2912 11.2912 11.6509 11.6509 k = 0.1477 0.5861-0.0000 ( 4070 PWs) bands (ev): -1.2273 -1.2273 0.1200 0.1200 2.6143 2.6143 3.3519 3.3519 5.4460 5.4460 7.2834 7.2834 7.3057 7.3057 7.6183 7.6183 7.7888 7.7888 8.0218 8.0218 8.7314 8.7314 9.1946 9.1946 10.4902 10.4902 11.2431 11.2431 11.2714 11.2714 11.6777 11.6777 k = 0.1536 0.6095-0.0000 ( 4066 PWs) bands (ev): -1.1560 -1.1560 0.1480 0.1480 2.6058 2.6058 3.2908 3.2908 5.3527 5.3527 7.2462 7.2462 7.2985 7.2985 7.5719 7.5719 7.8024 7.8024 8.0835 8.0835 8.7585 8.7585 9.1259 9.1259 10.5173 10.5173 11.1954 11.1954 11.2889 11.2889 11.7029 11.7029 k = 0.1595 0.6330-0.0000 ( 4062 PWs) bands (ev): -1.0829 -1.0829 0.1763 0.1763 2.5620 2.5620 3.2687 3.2687 5.2614 5.2614 7.2105 7.2105 7.2892 7.2892 7.5053 7.5053 7.8301 7.8301 8.1473 8.1473 8.7868 8.7868 9.0605 9.0605 10.5527 10.5527 11.1423 11.1423 11.3114 11.3114 11.7234 11.7234 k = 0.1654 0.6564-0.0000 ( 4068 PWs) bands (ev): -1.0081 -1.0081 0.2048 0.2048 2.4859 2.4859 3.2828 3.2828 5.1724 5.1724 7.1766 7.1766 7.2779 7.2779 7.4275 7.4275 7.8636 7.8636 8.2131 8.2131 8.8164 8.8164 8.9984 8.9984 10.5961 10.5961 11.0849 11.0849 11.3376 11.3376 11.7354 11.7354 k = 0.1713 0.6799-0.0000 ( 4068 PWs) bands (ev): -0.9320 -0.9320 0.2337 0.2337 2.3870 2.3870 3.3233 3.3233 5.0862 5.0862 7.1446 7.1446 7.2644 7.2644 7.3428 7.3428 7.8997 7.8997 8.2809 8.2809 8.8465 8.8465 8.9403 8.9403 10.6467 10.6467 11.0237 11.0237 11.3676 11.3676 11.7353 11.7353 k = 0.1773 0.7033-0.0000 ( 4082 PWs) bands (ev): -0.8549 -0.8549 0.2630 0.2630 2.2746 2.2746 3.3810 3.3810 5.0028 5.0028 7.1146 7.1146 7.2426 7.2426 7.2595 7.2595 7.9372 7.9372 8.3505 8.3505 8.8677 8.8677 8.8955 8.8955 10.7038 10.7038 10.9590 10.9590 11.4014 11.4014 11.7207 11.7207 k = 0.1832 0.7267-0.0000 ( 4080 PWs) bands (ev): -0.7772 -0.7772 0.2929 0.2929 2.1548 2.1548 3.4497 3.4497 4.9228 4.9228 7.0867 7.0867 7.1566 7.1566 7.2352 7.2352 7.9755 7.9755 8.4220 8.4220 8.8271 8.8271 8.9166 8.9166 10.7665 10.7665 10.8913 10.8913 11.4392 11.4392 11.6920 11.6920 k = 0.1891 0.7502-0.0000 ( 4088 PWs) bands (ev): -0.6993 -0.6993 0.3237 0.3237 2.0312 2.0312 3.5256 3.5256 4.8462 4.8462 7.0571 7.0571 7.0641 7.0641 7.2170 7.2170 8.0145 8.0145 8.4951 8.4951 8.7785 8.7785 8.9495 8.9495 10.8203 10.8203 10.8341 10.8341 11.4811 11.4811 11.6521 11.6521 k = 0.1950 0.7736-0.0000 ( 4082 PWs) bands (ev): -0.6220 -0.6220 0.3556 0.3556 1.9058 1.9058 3.6065 3.6065 4.7735 4.7735 6.9613 6.9613 7.0379 7.0379 7.1981 7.1981 8.0541 8.0541 8.5697 8.5697 8.7324 8.7324 8.9834 8.9834 10.7483 10.7483 10.9040 10.9040 11.5263 11.5263 11.6059 11.6059 k = 0.2009 0.7971-0.0000 ( 4074 PWs) bands (ev): -0.5461 -0.5461 0.3894 0.3894 1.7799 1.7799 3.6908 3.6908 4.7049 4.7049 6.8618 6.8618 7.0168 7.0168 7.1784 7.1784 8.0941 8.0941 8.6444 8.6444 8.6904 8.6904 9.0172 9.0172 10.6742 10.6742 10.9763 10.9763 11.5438 11.5438 11.5888 11.5888 k = 0.2068 0.8205-0.0000 ( 4068 PWs) bands (ev): -0.4724 -0.4724 0.4257 0.4257 1.6544 1.6544 3.7776 3.7776 4.6407 4.6407 6.7620 6.7620 6.9980 6.9980 7.1580 7.1580 8.1346 8.1346 8.6462 8.6462 8.7256 8.7256 9.0502 9.0502 10.5989 10.5989 11.0489 11.0489 11.4960 11.4960 11.6419 11.6419 k = 0.2127 0.8440-0.0000 ( 4074 PWs) bands (ev): -0.4024 -0.4024 0.4655 0.4655 1.5297 1.5297 3.8658 3.8658 4.5812 4.5812 6.6629 6.6629 6.9817 6.9817 7.1371 7.1371 8.1757 8.1757 8.6090 8.6090 8.8037 8.8037 9.0819 9.0819 10.5230 10.5230 11.1204 11.1204 11.4457 11.4457 11.7057 11.7057 k = 0.2186 0.8674-0.0000 ( 4072 PWs) bands (ev): -0.3372 -0.3372 0.5099 0.5099 1.4062 1.4062 3.9546 3.9546 4.5265 4.5265 6.5652 6.5652 6.9679 6.9679 7.1160 7.1160 8.2174 8.2174 8.5739 8.5739 8.8833 8.8833 9.1115 9.1115 10.4470 10.4470 11.1889 11.1889 11.3985 11.3985 11.7769 11.7769 k = 0.2245 0.8908-0.0000 ( 4072 PWs) bands (ev): -0.2783 -0.2783 0.5601 0.5601 1.2842 1.2842 4.0432 4.0432 4.4770 4.4770 6.4698 6.4698 6.9566 6.9566 7.0949 7.0949 8.2598 8.2598 8.5412 8.5412 8.9636 8.9636 9.1385 9.1385 10.3713 10.3713 11.2528 11.2528 11.3563 11.3563 11.8557 11.8557 k = 0.2304 0.9143-0.0000 ( 4076 PWs) bands (ev): -0.2270 -0.2270 0.6173 0.6173 1.1639 1.1639 4.1306 4.1306 4.4328 4.4328 6.3776 6.3776 6.9477 6.9477 7.0738 7.0738 8.3030 8.3030 8.5109 8.5109 9.0441 9.0441 9.1624 9.1624 10.2965 10.2965 11.3094 11.3094 11.3217 11.3217 11.9418 11.9418 k = 0.2363 0.9377-0.0000 ( 4080 PWs) bands (ev): -0.1842 -0.1842 0.6823 0.6823 1.0454 1.0454 4.2153 4.2153 4.3944 4.3944 6.2900 6.2900 6.9415 6.9415 7.0530 7.0530 8.3470 8.3470 8.4829 8.4829 9.1227 9.1227 9.1841 9.1841 10.2230 10.2230 11.2918 11.2918 11.3616 11.3616 11.9686 11.9686 k = 0.2422 0.9612-0.0000 ( 4082 PWs) bands (ev): -0.1507 -0.1507 0.7555 0.7555 0.9289 0.9289 4.2942 4.2942 4.3639 4.3639 6.2082 6.2082 6.9377 6.9377 7.0325 7.0325 8.3920 8.3920 8.4569 8.4569 9.1805 9.1805 9.2217 9.2217 10.1513 10.1513 11.2719 11.2719 11.4036 11.4036 11.9511 11.9511 k = 0.2482 0.9846-0.0000 ( 4070 PWs) bands (ev): -0.1264 -0.1264 0.8136 0.8136 0.8377 0.8377 4.3249 4.3249 4.3817 4.3817 6.1340 6.1340 6.9365 6.9365 7.0126 7.0126 8.4326 8.4326 8.4379 8.4379 9.1962 9.1962 9.2954 9.2954 10.0819 10.0819 11.2610 11.2610 11.4363 11.4363 11.9328 11.9328 k = 0.2541 1.0081-0.0000 ( 4074 PWs) bands (ev): -0.1109 -0.1109 0.7018 0.7018 0.9263 0.9263 4.3063 4.3063 4.4471 4.4471 6.0695 6.0695 6.9379 6.9379 6.9934 6.9934 8.4099 8.4099 8.4850 8.4850 9.2001 9.2001 9.3745 9.3745 10.0153 10.0153 11.2594 11.2594 11.4588 11.4588 11.9146 11.9146 k = 0.2600 1.0315-0.0000 ( 4062 PWs) bands (ev): -0.1036 -0.1036 0.5916 0.5916 1.0227 1.0227 4.2902 4.2902 4.5057 4.5057 6.0171 6.0171 6.9417 6.9417 6.9749 6.9749 8.3884 8.3884 8.5333 8.5333 9.1970 9.1970 9.4533 9.4533 9.9520 9.9520 11.2672 11.2672 11.4704 11.4704 11.8973 11.8973 k = 0.2659 1.0549-0.0000 ( 4062 PWs) bands (ev): -0.1038 -0.1038 0.4836 0.4836 1.1254 1.1254 4.2790 4.2790 4.5523 4.5523 5.9795 5.9795 6.9479 6.9479 6.9574 6.9574 8.3678 8.3678 8.5828 8.5828 9.1878 9.1878 9.5306 9.5306 9.8925 9.8925 11.2842 11.2842 11.4707 11.4707 11.8820 11.8820 k = 0.2659 1.0549-0.0000 ( 4062 PWs) bands (ev): -0.1038 -0.1038 0.4836 0.4836 1.1254 1.1254 4.2790 4.2790 4.5523 4.5523 5.9795 5.9795 6.9479 6.9479 6.9574 6.9574 8.3678 8.3678 8.5828 8.5828 9.1878 9.1878 9.5306 9.5306 9.8925 9.8925 11.2842 11.2842 11.4707 11.4707 11.8820 11.8820 k = 0.2417 1.0549-0.0000 ( 4064 PWs) bands (ev): -0.1036 -0.1036 0.5104 0.5104 1.0999 1.0999 4.2676 4.2676 4.5593 4.5593 5.9784 5.9784 6.9463 6.9463 6.9686 6.9686 8.3727 8.3727 8.5678 8.5678 9.1921 9.1921 9.5147 9.5147 9.9022 9.9022 11.2761 11.2761 11.4717 11.4717 11.8910 11.8910 k = 0.2175 1.0549-0.0000 ( 4070 PWs) bands (ev): -0.1045 -0.1045 0.5383 0.5383 1.0751 1.0751 4.2355 4.2355 4.5937 4.5937 5.9611 5.9611 6.9448 6.9448 6.9932 6.9932 8.3772 8.3772 8.5477 8.5477 9.1988 9.1988 9.5047 9.5047 9.9034 9.9034 11.2626 11.2626 11.4723 11.4723 11.9107 11.9107 k = 0.1934 1.0549-0.0000 ( 4070 PWs) bands (ev): -0.1062 -0.1062 0.5666 0.5666 1.0511 1.0511 4.1945 4.1945 4.6437 4.6437 5.9295 5.9295 6.9433 6.9433 7.0288 7.0288 8.3811 8.3811 8.5238 8.5238 9.2073 9.2073 9.5005 9.5005 9.8964 9.8964 11.2445 11.2445 11.4727 11.4727 11.9403 11.9403 k = 0.1692 1.0549-0.0000 ( 4072 PWs) bands (ev): -0.1083 -0.1083 0.5948 0.5948 1.0279 1.0279 4.1520 4.1520 4.7019 4.7019 5.8865 5.8865 6.9421 6.9421 7.0720 7.0720 8.3844 8.3844 8.4971 8.4971 9.2170 9.2170 9.5020 9.5020 9.8822 9.8822 11.2229 11.2229 11.4731 11.4731 11.9785 11.9785 k = 0.1450 1.0549-0.0000 ( 4072 PWs) bands (ev): -0.1105 -0.1105 0.6224 0.6224 1.0057 1.0057 4.1118 4.1118 4.7642 4.7642 5.8354 5.8354 6.9410 6.9410 7.1189 7.1189 8.3870 8.3870 8.4690 8.4690 9.2270 9.2270 9.5090 9.5090 9.8620 9.8620 11.1996 11.1996 11.4736 11.4736 12.0232 12.0232 k = 0.1209 1.0549-0.0000 ( 4074 PWs) bands (ev): -0.1128 -0.1128 0.6488 0.6488 0.9845 0.9845 4.0759 4.0759 4.8277 4.8277 5.7794 5.7794 6.9400 6.9400 7.1661 7.1661 8.3887 8.3887 8.4412 8.4412 9.2368 9.2368 9.5209 9.5209 9.8371 9.8371 11.1760 11.1760 11.4742 11.4742 12.0720 12.0720 k = 0.0967 1.0549-0.0000 ( 4070 PWs) bands (ev): -0.1148 -0.1148 0.6731 0.6731 0.9649 0.9649 4.0455 4.0455 4.8902 4.8902 5.7218 5.7218 6.9393 6.9393 7.2104 7.2104 8.3892 8.3892 8.4157 8.4157 9.2457 9.2457 9.5371 9.5371 9.8091 9.8091 11.1541 11.1541 11.4749 11.4749 12.1215 12.1215 k = 0.0725 1.0549-0.0000 ( 4067 PWs) bands (ev): -0.1165 -0.1165 0.6947 0.6947 0.9475 0.9475 4.0212 4.0212 4.9483 4.9483 5.6666 5.6666 6.9387 6.9387 7.2486 7.2486 8.3843 8.3843 8.3984 8.3984 9.2532 9.2532 9.5566 9.5566 9.7797 9.7797 11.1353 11.1353 11.4755 11.4755 12.1679 12.1679 k = 0.0483 1.0549-0.0000 ( 4065 PWs) bands (ev): -0.1178 -0.1178 0.7120 0.7120 0.9331 0.9331 4.0036 4.0036 4.9978 4.9978 5.6188 5.6188 6.9383 6.9383 7.2782 7.2782 8.3701 8.3701 8.3950 8.3950 9.2588 9.2588 9.5773 9.5773 9.7515 9.7515 11.1209 11.1209 11.4761 11.4761 12.2064 12.2064 k = 0.0242 1.0549-0.0000 ( 4064 PWs) bands (ev): -0.1186 -0.1186 0.7236 0.7236 0.9235 0.9235 3.9928 3.9928 5.0323 5.0323 5.5851 5.5851 6.9380 6.9380 7.2970 7.2970 8.3592 8.3592 8.3946 8.3946 9.2623 9.2623 9.5954 9.5954 9.7288 9.7288 11.1119 11.1119 11.4765 11.4765 12.2322 12.2322 k = 0.0000 1.0549-0.0000 ( 4066 PWs) bands (ev): -0.1189 -0.1189 0.7277 0.7277 0.9200 0.9200 3.9893 3.9893 5.0449 5.0449 5.5728 5.5728 6.9380 6.9380 7.3034 7.3034 8.3553 8.3553 8.3946 8.3946 9.2635 9.2635 9.6033 9.6033 9.7193 9.7193 11.1089 11.1089 11.4767 11.4767 12.2413 12.2413 k = 0.0000 1.0549-0.0000 ( 4066 PWs) bands (ev): -0.1189 -0.1189 0.7277 0.7277 0.9200 0.9200 3.9893 3.9893 5.0449 5.0449 5.5728 5.5728 6.9380 6.9380 7.3034 7.3034 8.3553 8.3553 8.3946 8.3946 9.2635 9.2635 9.6033 9.6033 9.7193 9.7193 11.1089 11.1089 11.4767 11.4767 12.2413 12.2413 k = 0.0000 1.0549 0.0241 ( 4070 PWs) bands (ev): -0.1179 -0.1179 0.7290 0.7290 0.9213 0.9213 3.9896 3.9896 5.0434 5.0434 5.5743 5.5743 6.9364 6.9364 7.3028 7.3028 8.3543 8.3543 8.3883 8.3883 9.2401 9.2401 9.5958 9.5958 9.7384 9.7384 11.1106 11.1106 11.4799 11.4799 12.2364 12.2364 k = 0.0000 1.0549 0.0482 ( 4066 PWs) bands (ev): -0.1150 -0.1150 0.7329 0.7329 0.9253 0.9253 3.9907 3.9907 5.0389 5.0389 5.5791 5.5791 6.9316 6.9316 7.3008 7.3008 8.3502 8.3502 8.3706 8.3706 9.1786 9.1786 9.5746 9.5746 9.7863 9.7863 11.1158 11.1158 11.4894 11.4894 12.2271 12.2271 k = 0.0000 1.0549 0.0723 ( 4070 PWs) bands (ev): -0.1101 -0.1101 0.7393 0.7393 0.9318 0.9318 3.9922 3.9922 5.0316 5.0316 5.5870 5.5870 6.9238 6.9238 7.2975 7.2975 8.3314 8.3314 8.3536 8.3536 9.0934 9.0934 9.5411 9.5411 9.8484 9.8484 11.1237 11.1237 11.5051 11.5051 12.2212 12.2212 k = 0.0000 1.0549 0.0965 ( 4070 PWs) bands (ev): -0.1032 -0.1032 0.7482 0.7482 0.9410 0.9410 3.9941 3.9941 5.0218 5.0218 5.5980 5.5980 6.9133 6.9133 7.2929 7.2929 8.2898 8.2898 8.3459 8.3459 8.9940 8.9940 9.4963 9.4963 9.9157 9.9157 11.1336 11.1336 11.5263 11.5263 12.2230 12.2230 k = 0.0000 1.0549 0.1206 ( 4070 PWs) bands (ev): -0.0944 -0.0944 0.7597 0.7597 0.9528 0.9528 3.9959 3.9959 5.0098 5.0098 5.6120 5.6120 6.9003 6.9003 7.2868 7.2868 8.2359 8.2359 8.3377 8.3377 8.8855 8.8855 9.4418 9.4418 9.9839 9.9839 11.1446 11.1446 11.5527 11.5527 12.2340 12.2340 k = 0.0000 1.0549 0.1447 ( 4072 PWs) bands (ev): -0.0837 -0.0837 0.7737 0.7737 0.9671 0.9671 3.9972 3.9972 4.9963 4.9963 5.6287 5.6287 6.8853 6.8853 7.2791 7.2791 8.1721 8.1721 8.3273 8.3273 8.7712 8.7712 9.3790 9.3790 10.0511 10.0511 11.1558 11.1558 11.5834 11.5834 12.2549 12.2549 k = 0.0000 1.0549 0.1688 ( 4074 PWs) bands (ev): -0.0710 -0.0710 0.7903 0.7903 0.9841 0.9841 3.9973 3.9973 4.9818 4.9818 5.6482 5.6482 6.8685 6.8685 7.2698 7.2698 8.1000 8.1000 8.3129 8.3129 8.6538 8.6538 9.3095 9.3095 10.1164 10.1164 11.1665 11.1665 11.6177 11.6177 12.2855 12.2855 k = 0.0000 1.0549 0.1929 ( 4080 PWs) bands (ev): -0.0564 -0.0564 0.8093 0.8093 1.0036 1.0036 3.9955 3.9955 4.9672 4.9672 5.6701 5.6701 6.8504 6.8504 7.2586 7.2586 8.0208 8.0208 8.2914 8.2914 8.5378 8.5378 9.2348 9.2348 10.1796 10.1796 11.1762 11.1762 11.6548 11.6548 12.3251 12.3251 k = 0.0000 1.0549 0.2170 ( 4078 PWs) bands (ev): -0.0398 -0.0398 0.8308 0.8308 1.0258 1.0258 3.9910 3.9910 4.9535 4.9535 5.6941 5.6941 6.8314 6.8314 7.2453 7.2453 7.9360 7.9360 8.2526 8.2526 8.4340 8.4340 9.1563 9.1563 10.2406 10.2406 11.1846 11.1846 11.6938 11.6938 12.3727 12.3727 k = 0.0000 1.0549 0.2411 ( 4082 PWs) bands (ev): -0.0213 -0.0213 0.8547 0.8547 1.0504 1.0504 3.9828 3.9828 4.9417 4.9417 5.7200 5.7200 6.8118 6.8118 7.2295 7.2295 7.8472 7.8472 8.1775 8.1775 8.3620 8.3620 9.0751 9.0751 10.2997 10.2997 11.1920 11.1920 11.7340 11.7340 12.4272 12.4272 k = 0.0000 1.0549 0.2653 ( 4080 PWs) bands (ev): -0.0009 -0.0009 0.8810 0.8810 1.0776 1.0776 3.9702 3.9702 4.9329 4.9329 5.7473 5.7473 6.7920 6.7920 7.2108 7.2108 7.7561 7.7561 8.0669 8.0669 8.3219 8.3219 8.9923 8.9923 10.3571 10.3571 11.1986 11.1986 11.7745 11.7745 12.4870 12.4870 k = 0.0000 1.0549 0.2894 ( 4080 PWs) bands (ev): 0.0214 0.0214 0.9097 0.9097 1.1073 1.1073 3.9521 3.9521 4.9281 4.9281 5.7754 5.7754 6.7720 6.7720 7.1884 7.1884 7.6646 7.6646 7.9400 7.9400 8.2949 8.2949 8.9087 8.9087 10.4132 10.4132 11.2048 11.2048 11.8148 11.8148 12.5499 12.5499 k = 0.0000 1.0549 0.3135 ( 4072 PWs) bands (ev): 0.0456 0.0456 0.9408 0.9408 1.1395 1.1395 3.9279 3.9279 4.9282 4.9282 5.8036 5.8036 6.7522 6.7522 7.1612 7.1612 7.5751 7.5751 7.8065 7.8065 8.2720 8.2720 8.8249 8.8249 10.4683 10.4683 11.2110 11.2110 11.8544 11.8544 12.5948 12.5948 k = 0.0000 1.0549 0.3376 ( 4074 PWs) bands (ev): 0.0717 0.0717 0.9741 0.9741 1.1741 1.1741 3.8972 3.8972 4.9338 4.9338 5.8311 5.8311 6.7325 6.7325 7.1277 7.1277 7.4903 7.4903 7.6701 7.6701 8.2501 8.2501 8.7417 8.7417 10.5228 10.5228 11.2179 11.2179 11.8929 11.8929 12.6151 12.6151 k = 0.0000 1.0549 0.3617 ( 4076 PWs) bands (ev): 0.0997 0.0997 1.0096 1.0096 1.2111 1.2111 3.8599 3.8599 4.9452 4.9452 5.8565 5.8565 6.7130 6.7130 7.0866 7.0866 7.4130 7.4130 7.5330 7.5330 8.2283 8.2283 8.6594 8.6594 10.5771 10.5771 11.2259 11.2259 11.9300 11.9300 12.6353 12.6353 k = 0.0000 1.0549 0.3858 ( 4078 PWs) bands (ev): 0.1296 0.1296 1.0473 1.0473 1.2506 1.2506 3.8161 3.8161 4.9625 4.9625 5.8783 5.8783 6.6933 6.6933 7.0372 7.0372 7.3441 7.3441 7.3981 7.3981 8.2061 8.2061 8.5784 8.5784 10.6315 10.6315 11.2355 11.2355 11.9656 11.9656 12.6559 12.6559 k = 0.0000 1.0549 0.4099 ( 4080 PWs) bands (ev): 0.1613 0.1613 1.0871 1.0871 1.2923 1.2923 3.7662 3.7662 4.9853 4.9853 5.8945 5.8945 6.6730 6.6730 6.9814 6.9814 7.2517 7.2517 7.2991 7.2991 8.1833 8.1833 8.4991 8.4991 10.6863 10.6863 11.2472 11.2472 11.9997 11.9997 12.6767 12.6767 k = 0.0000 1.0549 0.4340 ( 4076 PWs) bands (ev): 0.1948 0.1948 1.1289 1.1289 1.3364 1.3364 3.7108 3.7108 5.0133 5.0133 5.9025 5.9025 6.6507 6.6507 6.9236 6.9236 7.1223 7.1223 7.2497 7.2497 8.1601 8.1601 8.4216 8.4216 10.7416 10.7416 11.2615 11.2615 12.0324 12.0324 12.6977 12.6977 k = 0.0000 1.0549 0.4582 ( 4070 PWs) bands (ev): 0.2302 0.2302 1.1727 1.1727 1.3827 1.3827 3.6505 3.6505 5.0459 5.0459 5.8992 5.8992 6.6239 6.6239 6.8690 6.8690 6.9967 6.9967 7.2101 7.2101 8.1364 8.1364 8.3462 8.3462 10.7979 10.7979 11.2786 11.2786 12.0637 12.0637 12.7186 12.7186 k = 0.0000 1.0549 0.4823 ( 4074 PWs) bands (ev): 0.2674 0.2674 1.2183 1.2183 1.4312 1.4312 3.5861 3.5861 5.0824 5.0824 5.8820 5.8820 6.5869 6.5869 6.8214 6.8214 6.8850 6.8850 7.1757 7.1757 8.1125 8.1125 8.2731 8.2731 10.8551 10.8551 11.2991 11.2991 12.0937 12.0937 12.7394 12.7394 k = 0.0000 1.0549 0.5064 ( 4072 PWs) bands (ev): 0.3064 0.3064 1.2655 1.2655 1.4819 1.4819 3.5182 3.5182 5.1220 5.1220 5.8488 5.8488 6.5294 6.5294 6.7742 6.7742 6.8084 6.8084 7.1448 7.1448 8.0883 8.0883 8.2023 8.2023 10.9135 10.9135 11.3231 11.3231 12.1225 12.1225 12.7601 12.7601 k = 0.0000 1.0549 0.5305 ( 4074 PWs) bands (ev): 0.3471 0.3471 1.3143 1.3143 1.5346 1.5346 3.4474 3.4474 5.1639 5.1639 5.7992 5.7992 6.4441 6.4441 6.7237 6.7237 6.7797 6.7797 7.1165 7.1165 8.0640 8.0640 8.1342 8.1342 10.9730 10.9730 11.3509 11.3509 12.1504 12.1504 12.7807 12.7807 k = 0.0000 1.0549 0.5546 ( 4076 PWs) bands (ev): 0.3896 0.3896 1.3645 1.3645 1.5893 1.5893 3.3745 3.3745 5.2071 5.2071 5.7349 5.7349 6.3385 6.3385 6.6909 6.6909 6.7699 6.7699 7.0907 7.0907 8.0396 8.0396 8.0689 8.0689 11.0338 11.0338 11.3826 11.3826 12.1774 12.1774 12.8012 12.8012 k = 0.0000 1.0549 0.5787 ( 4076 PWs) bands (ev): 0.4338 0.4338 1.4158 1.4158 1.6458 1.6458 3.3001 3.3001 5.2500 5.2500 5.6583 5.6583 6.2247 6.2247 6.6708 6.6708 6.7699 6.7699 7.0680 7.0680 8.0043 8.0043 8.0175 8.0175 11.0958 11.0958 11.4186 11.4186 12.2037 12.2037 12.8217 12.8217 k = 0.0000 1.0549 0.6028 ( 4074 PWs) bands (ev): 0.4798 0.4798 1.4679 1.4679 1.7040 1.7040 3.2247 3.2247 5.2905 5.2905 5.5726 5.5726 6.1111 6.1111 6.6580 6.6580 6.7750 6.7750 7.0493 7.0493 7.9454 7.9454 7.9930 7.9930 11.1589 11.1589 11.4587 11.4587 12.2295 12.2295 12.8421 12.8421 k = 0.0000 1.0549 0.6270 ( 4074 PWs) bands (ev): 0.5274 0.5274 1.5206 1.5206 1.7639 1.7639 3.1489 3.1489 5.3248 5.3248 5.4804 5.4804 6.0040 6.0040 6.6495 6.6495 6.7805 6.7805 7.0362 7.0362 7.8888 7.8888 7.9697 7.9697 11.2229 11.2229 11.5031 11.5031 12.2551 12.2551 12.8624 12.8624 k = 0.0000 1.0549 0.6511 ( 4064 PWs) bands (ev): 0.5766 0.5766 1.5733 1.5733 1.8253 1.8253 3.0734 3.0734 5.3451 5.3451 5.3860 5.3860 5.9108 5.9108 6.6442 6.6442 6.7823 6.7823 7.0303 7.0303 7.8355 7.8355 7.9472 7.9472 11.2878 11.2878 11.5517 11.5517 12.2806 12.2806 12.8827 12.8827 k = 0.0000 1.0549 0.6752 ( 4058 PWs) bands (ev): 0.6275 0.6275 1.6256 1.6256 1.8878 1.8878 2.9988 2.9988 5.2821 5.2821 5.3502 5.3502 5.8420 5.8420 6.6414 6.6414 6.7778 6.7778 7.0323 7.0323 7.7860 7.7860 7.9253 7.9253 11.3531 11.3531 11.6043 11.6043 12.3065 12.3065 12.9029 12.9029 k = 0.0000 1.0549 0.6993 ( 4066 PWs) bands (ev): 0.6799 0.6799 1.6767 1.6767 1.9514 1.9514 2.9261 2.9261 5.1828 5.1828 5.3181 5.3181 5.8075 5.8075 6.6407 6.6407 6.7664 6.7664 7.0407 7.0407 7.7406 7.7406 7.9041 7.9041 11.4186 11.4186 11.6607 11.6607 12.3331 12.3331 12.9230 12.9230 k = 0.0000 1.0549 0.7234 ( 4068 PWs) bands (ev): 0.7339 0.7339 1.7255 1.7255 2.0158 2.0158 2.8561 2.8561 5.0831 5.0831 5.2554 5.2554 5.8070 5.8070 6.6421 6.6421 6.7493 6.7493 7.0529 7.0529 7.7001 7.7001 7.8837 7.8837 11.4838 11.4838 11.7204 11.7204 12.3607 12.3607 12.9430 12.9430 k = 0.0000 1.0549 0.7475 ( 4068 PWs) bands (ev): 0.7894 0.7894 1.7707 1.7707 2.0805 2.0805 2.7902 2.7902 4.9845 4.9845 5.1718 5.1718 5.8303 5.8303 6.6452 6.6452 6.7281 6.7281 7.0655 7.0655 7.6651 7.6651 7.8641 7.8641 11.5483 11.5483 11.7828 11.7828 12.3899 12.3899 12.9617 12.9617 k = 0.0000 1.0549 0.7716 ( 4062 PWs) bands (ev): 0.8463 0.8463 1.8107 1.8107 2.1453 2.1453 2.7299 2.7299 4.8881 4.8881 5.0777 5.0777 5.8672 5.8672 6.6497 6.6497 6.7048 6.7048 7.0757 7.0757 7.6365 7.6365 7.8454 7.8454 11.6115 11.6115 11.8469 11.8469 12.4213 12.4213 12.9317 12.9318 k = 0.0000 1.0549 0.7958 ( 4066 PWs) bands (ev): 0.9046 0.9046 1.8430 1.8430 2.2095 2.2095 2.6773 2.6773 4.7949 4.7949 4.9797 4.9797 5.9112 5.9112 6.6526 6.6526 6.6833 6.6833 7.0812 7.0812 7.6150 7.6150 7.8274 7.8274 11.6727 11.6727 11.9113 11.9113 12.4553 12.4553 12.8864 12.8864 k = 0.0000 1.0549 0.8199 ( 4068 PWs) bands (ev): 0.9642 0.9642 1.8650 1.8650 2.2726 2.2726 2.6347 2.6347 4.7059 4.7059 4.8816 4.8816 5.9587 5.9587 6.6404 6.6404 6.6778 6.6778 7.0804 7.0804 7.6010 7.6010 7.8103 7.8103 11.7314 11.7314 11.9739 11.9739 12.4924 12.4924 12.8493 12.8493 k = 0.0000 1.0549 0.8440 ( 4068 PWs) bands (ev): 1.0250 1.0250 1.8741 1.8741 2.3339 2.3339 2.6043 2.6043 4.6220 4.6220 4.7859 4.7859 6.0075 6.0075 6.6149 6.6149 6.6869 6.6869 7.0728 7.0728 7.5943 7.5943 7.7938 7.7938 11.7869 11.7869 12.0318 12.0318 12.5332 12.5332 12.8236 12.8236 k = 0.0000 1.0549 0.8681 ( 4064 PWs) bands (ev): 1.0870 1.0870 1.8686 1.8686 2.3925 2.3925 2.5871 2.5871 4.5445 4.5445 4.6944 4.6944 6.0565 6.0565 6.5863 6.5863 6.7007 6.7007 7.0587 7.0587 7.5941 7.5941 7.7780 7.7780 11.8388 11.8388 12.0815 12.0815 12.5778 12.5778 12.8128 12.8128 k = 0.0000 1.0549 0.8922 ( 4062 PWs) bands (ev): 1.1500 1.1500 1.8483 1.8483 2.4473 2.4473 2.5825 2.5825 4.4746 4.4746 4.6085 4.6085 6.1048 6.1048 6.5566 6.5566 6.7174 6.7174 7.0390 7.0390 7.5991 7.5991 7.7627 7.7627 11.8867 11.8867 12.1194 12.1194 12.6260 12.6260 12.8196 12.8196 k = 0.0000 1.0549 0.9163 ( 4058 PWs) bands (ev): 1.2139 1.2139 1.8148 1.8148 2.4971 2.4971 2.5878 2.5878 4.4138 4.4138 4.5297 4.5297 6.1517 6.1517 6.5261 6.5261 6.7368 6.7368 7.0148 7.0148 7.6081 7.6081 7.7479 7.7479 11.9307 11.9307 12.1431 12.1431 12.6774 12.6774 12.8451 12.8451 k = 0.0000 1.0549 0.9404 ( 4058 PWs) bands (ev): 1.2785 1.2785 1.7709 1.7709 2.5407 2.5407 2.5993 2.5993 4.3636 4.3636 4.4596 4.4596 6.1970 6.1970 6.4947 6.4947 6.7587 6.7587 6.9875 6.9875 7.6196 7.6196 7.7333 7.7333 11.9708 11.9708 12.1526 12.1526 12.7308 12.7308 12.8858 12.8858 k = 0.0000 1.0549 0.9646 ( 4058 PWs) bands (ev): 1.3436 1.3436 1.7192 1.7192 2.5768 2.5768 2.6128 2.6128 4.3255 4.3255 4.3997 4.3997 6.2404 6.2404 6.4625 6.4625 6.7828 6.7828 6.9582 6.9582 7.6327 7.6327 7.7189 7.7189 12.0072 12.0072 12.1500 12.1500 12.7847 12.7847 12.9315 12.9315 k = 0.0000 1.0549 0.9887 ( 4054 PWs) bands (ev): 1.4089 1.4089 1.6621 1.6621 2.6044 2.6044 2.6246 2.6246 4.3010 4.3010 4.3516 4.3516 6.2818 6.2818 6.4292 6.4292 6.8091 6.8091 6.9277 6.9277 7.6468 7.6468 7.7045 7.7045 12.0403 12.0403 12.1383 12.1383 12.8370 12.8370 12.9595 12.9595 k = 0.0000 1.0549 1.0128 ( 4050 PWs) bands (ev): 1.4740 1.4740 1.6014 1.6014 2.6226 2.6226 2.6316 2.6316 4.2911 4.2911 4.3168 4.3168 6.3212 6.3212 6.3947 6.3947 6.8371 6.8371 6.8970 6.8970 7.6612 7.6612 7.6901 7.6901 12.0703 12.0703 12.1200 12.1200 12.8850 12.8850 12.9535 12.9536 k = 0.0000 1.0549 1.0369 ( 4036 PWs) bands (ev): 1.5384 1.5384 1.5384 1.5384 2.6315 2.6315 2.6315 2.6315 4.2964 4.2964 4.2964 4.2964 6.3588 6.3588 6.3588 6.3588 6.8666 6.8666 6.8666 6.8666 7.6757 7.6757 7.6757 7.6757 12.0970 12.0970 12.0970 12.0970 12.9254 12.9254 12.9254 12.9254 k = 0.0000 1.0549 1.0369 ( 4036 PWs) bands (ev): 1.5384 1.5384 1.5384 1.5384 2.6315 2.6315 2.6315 2.6315 4.2964 4.2964 4.2964 4.2964 6.3588 6.3588 6.3588 6.3588 6.8666 6.8666 6.8666 6.8666 7.6757 7.6757 7.6757 7.6757 12.0970 12.0970 12.0970 12.0970 12.9254 12.9254 12.9254 12.9254 k = 0.0242 1.0549 1.0369 ( 4050 PWs) bands (ev): 1.5381 1.5381 1.5387 1.5387 2.6311 2.6311 2.6315 2.6315 4.2952 4.2952 4.2971 4.2971 6.3598 6.3598 6.3601 6.3601 6.8639 6.8639 6.8686 6.8686 7.6751 7.6751 7.6765 7.6765 12.0930 12.0930 12.0960 12.0960 12.9189 12.9189 12.9285 12.9285 k = 0.0483 1.0549 1.0369 ( 4048 PWs) bands (ev): 1.5378 1.5378 1.5389 1.5389 2.6304 2.6304 2.6311 2.6311 4.2937 4.2937 4.2972 4.2972 6.3630 6.3630 6.3637 6.3637 6.8606 6.8606 6.8698 6.8698 7.6747 7.6747 7.6776 7.6776 12.0843 12.0843 12.0902 12.0902 12.9103 12.9103 12.9278 12.9278 k = 0.0725 1.0549 1.0369 ( 4054 PWs) bands (ev): 1.5374 1.5374 1.5391 1.5391 2.6292 2.6292 2.6303 2.6303 4.2918 4.2918 4.2970 4.2970 6.3684 6.3684 6.3695 6.3695 6.8567 6.8567 6.8704 6.8704 7.6746 7.6746 7.6788 7.6788 12.0718 12.0718 12.0802 12.0802 12.9012 12.9012 12.9246 12.9246 k = 0.0967 1.0549 1.0369 ( 4058 PWs) bands (ev): 1.5370 1.5370 1.5392 1.5392 2.6277 2.6277 2.6292 2.6292 4.2898 4.2898 4.2965 4.2965 6.3756 6.3756 6.3773 6.3773 6.8524 6.8524 6.8704 6.8704 7.6746 7.6746 7.6801 7.6801 12.0564 12.0564 12.0671 12.0671 12.8929 12.8929 12.9202 12.9202 k = 0.1209 1.0549 1.0369 ( 4050 PWs) bands (ev): 1.5366 1.5366 1.5393 1.5393 2.6256 2.6256 2.6275 2.6275 4.2878 4.2878 4.2958 4.2958 6.3844 6.3844 6.3867 6.3867 6.8478 6.8478 6.8698 6.8698 7.6746 7.6746 7.6813 7.6813 12.0394 12.0394 12.0520 12.0520 12.8856 12.8856 12.9156 12.9156 k = 0.1450 1.0549 1.0369 ( 4052 PWs) bands (ev): 1.5362 1.5362 1.5393 1.5393 2.6231 2.6231 2.6254 2.6254 4.2862 4.2862 4.2952 4.2952 6.3945 6.3945 6.3974 6.3974 6.8431 6.8431 6.8689 6.8689 7.6745 7.6745 7.6824 7.6824 12.0222 12.0222 12.0363 12.0363 12.8793 12.8793 12.9113 12.9113 k = 0.1692 1.0549 1.0369 ( 4064 PWs) bands (ev): 1.5357 1.5357 1.5392 1.5392 2.6200 2.6200 2.6228 2.6228 4.2852 4.2852 4.2950 4.2950 6.4052 6.4052 6.4089 6.4089 6.8386 6.8386 6.8677 6.8677 7.6742 7.6742 7.6831 7.6831 12.0059 12.0059 12.0212 12.0212 12.8735 12.8735 12.9072 12.9072 k = 0.1934 1.0549 1.0369 ( 4066 PWs) bands (ev): 1.5352 1.5352 1.5390 1.5390 2.6164 2.6164 2.6195 2.6195 4.2851 4.2851 4.2954 4.2954 6.4163 6.4163 6.4206 6.4206 6.8346 6.8346 6.8664 6.8664 7.6735 7.6735 7.6834 7.6834 11.9917 11.9917 12.0078 12.0078 12.8677 12.8677 12.9029 12.9029 k = 0.2175 1.0549 1.0369 ( 4072 PWs) bands (ev): 1.5346 1.5346 1.5387 1.5387 2.6121 2.6121 2.6157 2.6157 4.2861 4.2861 4.2966 4.2966 6.4271 6.4271 6.4319 6.4319 6.8314 6.8314 6.8653 6.8653 7.6725 7.6725 7.6832 7.6832 11.9803 11.9803 11.9970 11.9970 12.8609 12.8609 12.8976 12.8976 k = 0.2417 1.0549 1.0369 ( 4070 PWs) bands (ev): 1.5340 1.5340 1.5383 1.5383 2.6072 2.6072 2.6112 2.6112 4.2886 4.2886 4.2989 4.2989 6.4371 6.4371 6.4421 6.4421 6.8293 6.8293 6.8644 6.8644 7.6710 7.6710 7.6824 7.6824 11.9725 11.9725 11.9895 11.9895 12.8522 12.8522 12.8904 12.8904 k = 0.2659 1.0549 1.0369 ( 4070 PWs) bands (ev): 1.5333 1.5333 1.5377 1.5377 2.6017 2.6017 2.6061 2.6061 4.2927 4.2927 4.3026 4.3026 6.4457 6.4457 6.4506 6.4506 6.8288 6.8288 6.8641 6.8641 7.6691 7.6691 7.6810 7.6810 11.9686 11.9686 11.9857 11.9857 12.8405 12.8405 12.8803 12.8803 k = 0.2659 1.0549 1.0369 ( 4070 PWs) bands (ev): 1.5333 1.5333 1.5377 1.5377 2.6017 2.6017 2.6061 2.6061 4.2927 4.2927 4.3026 4.3026 6.4457 6.4457 6.4506 6.4506 6.8288 6.8288 6.8641 6.8641 7.6691 7.6691 7.6810 7.6810 11.9686 11.9686 11.9857 11.9857 12.8405 12.8405 12.8803 12.8803 k = 0.2600 1.0315 1.0369 ( 4062 PWs) bands (ev): 1.5358 1.5358 1.5398 1.5398 2.6211 2.6211 2.6237 2.6237 4.2790 4.2790 4.2913 4.2913 6.4137 6.4137 6.4201 6.4201 6.8285 6.8285 6.8649 6.8649 7.6774 7.6774 7.6874 7.6874 11.9714 11.9714 11.9886 11.9886 12.8990 12.8990 12.9320 12.9320 k = 0.2541 1.0081 1.0369 ( 4058 PWs) bands (ev): 1.5369 1.5369 1.5404 1.5404 2.6308 2.6308 2.6316 2.6316 4.2794 4.2794 4.2943 4.2943 6.3815 6.3815 6.3890 6.3890 6.8300 6.8300 6.8672 6.8672 7.6851 7.6851 7.6931 7.6931 11.9623 11.9623 11.9800 11.9800 12.9653 12.9653 12.9900 12.9900 k = 0.2482 0.9846 1.0369 ( 4052 PWs) bands (ev): 1.5365 1.5365 1.5394 1.5394 2.6299 2.6299 2.6310 2.6310 4.2940 4.2940 4.3114 4.3114 6.3491 6.3491 6.3574 6.3574 6.8331 6.8331 6.8709 6.8709 7.6927 7.6927 7.6989 7.6989 11.9395 11.9395 11.9578 11.9578 13.0400 13.0401 13.0545 13.0545 k = 0.2422 0.9612 1.0369 ( 4052 PWs) bands (ev): 1.5343 1.5343 1.5367 1.5367 2.6193 2.6193 2.6221 2.6221 4.3221 4.3221 4.3420 4.3420 6.3167 6.3167 6.3256 6.3256 6.8376 6.8376 6.8757 6.8757 7.7006 7.7006 7.7050 7.7050 11.9020 11.9020 11.9212 11.9212 13.1228 13.1228 13.1229 13.1229 k = 0.2363 0.9377 1.0369 ( 4048 PWs) bands (ev): 1.5303 1.5303 1.5322 1.5322 2.6010 2.6010 2.6052 2.6052 4.3626 4.3626 4.3848 4.3848 6.2847 6.2847 6.2937 6.2937 6.8433 6.8433 6.8814 6.8814 7.7094 7.7094 7.7121 7.7121 11.8506 11.8506 11.8709 11.8709 13.1835 13.1835 13.2081 13.2081 k = 0.2304 0.9143 1.0369 ( 4058 PWs) bands (ev): 1.5242 1.5242 1.5256 1.5256 2.5763 2.5763 2.5817 2.5817 4.4142 4.4142 4.4385 4.4385 6.2532 6.2532 6.2621 6.2621 6.8500 6.8500 6.8881 6.8881 7.7195 7.7195 7.7207 7.7207 11.7869 11.7869 11.8083 11.8083 13.2141 13.2141 13.2420 13.2420 k = 0.2245 0.8908 1.0369 ( 4058 PWs) bands (ev): 1.5158 1.5158 1.5169 1.5169 2.5469 2.5469 2.5531 2.5531 4.4751 4.4751 4.5013 4.5013 6.2225 6.2225 6.2310 6.2310 6.8576 6.8576 6.8954 6.8954 7.7310 7.7310 7.7314 7.7314 11.7131 11.7131 11.7355 11.7355 13.2251 13.2251 13.2425 13.2425 k = 0.2186 0.8674 1.0369 ( 4062 PWs) bands (ev): 1.5051 1.5051 1.5058 1.5058 2.5140 2.5140 2.5208 2.5208 4.5437 4.5437 4.5716 4.5716 6.1931 6.1931 6.2010 6.2010 6.8660 6.8660 6.9035 6.9035 7.7436 7.7436 7.7453 7.7453 11.6316 11.6316 11.6549 11.6549 13.2311 13.2311 13.2425 13.2425 k = 0.2127 0.8440 1.0369 ( 4062 PWs) bands (ev): 1.4918 1.4918 1.4923 1.4923 2.4792 2.4792 2.4862 2.4862 4.6182 4.6182 4.6477 4.6477 6.1654 6.1654 6.1725 6.1725 6.8752 6.8752 6.9121 6.9121 7.7588 7.7588 7.7618 7.7618 11.5446 11.5446 11.5686 11.5686 13.2353 13.2353 13.2431 13.2431 k = 0.2068 0.8205 1.0369 ( 4062 PWs) bands (ev): 1.4758 1.4758 1.4761 1.4761 2.4435 2.4435 2.4506 2.4506 4.6970 4.6970 4.7279 4.7279 6.1400 6.1400 6.1462 6.1462 6.8851 6.8851 6.9213 6.9213 7.7768 7.7768 7.7810 7.7810 11.4539 11.4539 11.4784 11.4784 13.2385 13.2385 13.2439 13.2439 k = 0.2009 0.7971 1.0369 ( 4062 PWs) bands (ev): 1.4571 1.4571 1.4573 1.4573 2.4078 2.4078 2.4147 2.4147 4.7783 4.7783 4.8104 4.8104 6.1179 6.1179 6.1231 6.1231 6.8957 6.8957 6.9311 6.9311 7.7978 7.7978 7.8032 7.8032 11.3611 11.3611 11.3860 11.3860 13.2403 13.2403 13.2442 13.2442 k = 0.1950 0.7736 1.0369 ( 4074 PWs) bands (ev): 1.4355 1.4355 1.4357 1.4357 2.3730 2.3730 2.3796 2.3796 4.8602 4.8602 4.8933 4.8933 6.1002 6.1002 6.1042 6.1042 6.9071 6.9071 6.9415 6.9415 7.8221 7.8221 7.8285 7.8285 11.2675 11.2675 11.2927 11.2927 13.2409 13.2409 13.2438 13.2438 k = 0.1891 0.7502 1.0369 ( 4074 PWs) bands (ev): 1.4111 1.4111 1.4114 1.4114 2.3397 2.3397 2.3456 2.3456 4.9406 4.9406 4.9744 4.9744 6.0882 6.0882 6.0912 6.0912 6.9193 6.9193 6.9526 6.9526 7.8497 7.8497 7.8571 7.8571 11.1743 11.1743 11.1996 11.1996 13.2400 13.2400 13.2423 13.2423 k = 0.1832 0.7267 1.0369 ( 4066 PWs) bands (ev): 1.3840 1.3840 1.3845 1.3845 2.3081 2.3081 2.3133 2.3133 5.0172 5.0172 5.0513 5.0513 6.0838 6.0838 6.0860 6.0860 6.9324 6.9324 6.9645 6.9645 7.8806 7.8806 7.8890 7.8890 11.0823 11.0823 11.1076 11.1076 13.2376 13.2376 13.2395 13.2395 k = 0.1773 0.7033 1.0369 ( 4070 PWs) bands (ev): 1.3544 1.3544 1.3551 1.3551 2.2785 2.2785 2.2830 2.2830 5.0874 5.0874 5.1212 5.1212 6.0892 6.0892 6.0910 6.0910 6.9465 6.9465 6.9774 6.9774 7.9148 7.9148 7.9241 7.9241 10.9922 10.9922 11.0174 11.0174 13.2338 13.2338 13.2355 13.2355 k = 0.1713 0.6799 1.0369 ( 4074 PWs) bands (ev): 1.3225 1.3225 1.3235 1.3235 2.2511 2.2511 2.2546 2.2546 5.1484 5.1484 5.1811 5.1811 6.1065 6.1065 6.1087 6.1087 6.9618 6.9618 6.9914 6.9914 7.9523 7.9523 7.9625 7.9625 10.9046 10.9046 10.9298 10.9298 13.2286 13.2286 13.2302 13.2302 k = 0.1654 0.6564 1.0369 ( 4070 PWs) bands (ev): 1.2886 1.2886 1.2899 1.2899 2.2258 2.2258 2.2284 2.2284 5.1979 5.1979 5.2287 5.2287 6.1377 6.1377 6.1410 6.1410 6.9785 6.9785 7.0066 7.0066 7.9930 7.9930 8.0041 8.0041 10.8201 10.8201 10.8453 10.8453 13.2221 13.2221 13.2237 13.2237 k = 0.1595 0.6330 1.0369 ( 4074 PWs) bands (ev): 1.2530 1.2530 1.2546 1.2546 2.2025 2.2025 2.2042 2.2042 5.2345 5.2345 5.2626 5.2626 6.1837 6.1837 6.1887 6.1887 6.9969 6.9969 7.0234 7.0234 8.0368 8.0368 8.0487 8.0487 10.7393 10.7393 10.7643 10.7643 13.2144 13.2144 13.2160 13.2160 k = 0.1536 0.6095 1.0369 ( 4074 PWs) bands (ev): 1.2161 1.2161 1.2180 1.2180 2.1811 2.1811 2.1818 2.1818 5.2583 5.2583 5.2832 5.2832 6.2440 6.2440 6.2513 6.2513 7.0170 7.0170 7.0420 7.0420 8.0835 8.0835 8.0963 8.0963 10.6624 10.6624 10.6874 10.6874 13.2054 13.2054 13.2072 13.2072 k = 0.1477 0.5861 1.0369 ( 4078 PWs) bands (ev): 1.1782 1.1782 1.1804 1.1804 2.1612 2.1612 2.1614 2.1614 5.2706 5.2706 5.2920 5.2920 6.3169 6.3169 6.3265 6.3265 7.0394 7.0394 7.0626 7.0626 8.1330 8.1330 8.1467 8.1467 10.5899 10.5899 10.6150 10.6150 13.1953 13.1953 13.1972 13.1972 k = 0.1418 0.5626 1.0369 ( 4078 PWs) bands (ev): 1.1396 1.1396 1.1421 1.1421 2.1422 2.1422 2.1433 2.1433 5.2731 5.2731 5.2912 5.2912 6.3998 6.3998 6.4116 6.4116 7.0645 7.0645 7.0857 7.0857 8.1851 8.1851 8.1997 8.1997 10.5223 10.5223 10.5475 10.5475 13.1840 13.1840 13.1861 13.1861 k = 0.1359 0.5392 1.0369 ( 4086 PWs) bands (ev): 1.1008 1.1008 1.1035 1.1035 2.1246 2.1246 2.1265 2.1265 5.2680 5.2680 5.2831 5.2831 6.4898 6.4898 6.5032 6.5032 7.0927 7.0927 7.1118 7.1118 8.2395 8.2395 8.2551 8.2551 10.4600 10.4600 10.4853 10.4853 13.1714 13.1714 13.1737 13.1737 k = 0.1300 0.5158 1.0369 ( 4090 PWs) bands (ev): 1.0620 1.0620 1.0649 1.0649 2.1082 2.1082 2.1108 2.1108 5.2573 5.2573 5.2696 5.2696 6.5838 6.5838 6.5983 6.5983 7.1251 7.1251 7.1416 7.1416 8.2961 8.2961 8.3128 8.3128 10.4034 10.4034 10.4289 10.4289 13.1572 13.1572 13.1597 13.1597 k = 0.1241 0.4923 1.0369 ( 4078 PWs) bands (ev): 1.0235 1.0235 1.0266 1.0266 2.0929 2.0929 2.0962 2.0962 5.2425 5.2425 5.2523 5.2523 6.6790 6.6790 6.6936 6.6936 7.1626 7.1626 7.1760 7.1760 8.3547 8.3547 8.3725 8.3725 10.3528 10.3528 10.3788 10.3788 13.1409 13.1409 13.1437 13.1437 k = 0.1182 0.4689 1.0369 ( 4074 PWs) bands (ev): 0.9856 0.9856 0.9888 0.9888 2.0785 2.0785 2.0825 2.0825 5.2249 5.2249 5.2325 5.2325 6.7722 6.7722 6.7859 6.7859 7.2069 7.2069 7.2164 7.2164 8.4152 8.4152 8.4342 8.4342 10.3090 10.3090 10.3355 10.3355 13.1215 13.1215 13.1243 13.1243 k = 0.1123 0.4454 1.0369 ( 4072 PWs) bands (ev): 0.9485 0.9485 0.9517 0.9517 2.0651 2.0651 2.0695 2.0695 5.2053 5.2053 5.2111 5.2111 6.8603 6.8603 6.8719 6.8719 7.2596 7.2596 7.2643 7.2643 8.4773 8.4773 8.4976 8.4976 10.2722 10.2722 10.2994 10.2994 13.0963 13.0963 13.0986 13.0986 k = 0.1064 0.4220 1.0369 ( 4068 PWs) bands (ev): 0.9123 0.9123 0.9156 0.9156 2.0524 2.0524 2.0572 2.0572 5.1846 5.1846 5.1888 5.1888 6.9405 6.9405 6.9489 6.9489 7.3208 7.3208 7.3219 7.3219 8.5411 8.5411 8.5628 8.5628 10.2430 10.2430 10.2711 10.2711 13.0592 13.0592 13.0597 13.0597 k = 0.1004 0.3985 1.0369 ( 4076 PWs) bands (ev): 0.8774 0.8774 0.8807 0.8807 2.0404 2.0404 2.0456 2.0456 5.1633 5.1633 5.1661 5.1661 7.0110 7.0110 7.0159 7.0159 7.3864 7.3864 7.3932 7.3932 8.6065 8.6065 8.6296 8.6296 10.2218 10.2218 10.2510 10.2510 12.9939 12.9939 13.0017 13.0017 k = 0.0945 0.3751 1.0369 ( 4074 PWs) bands (ev): 0.8437 0.8437 0.8470 0.8470 2.0291 2.0291 2.0345 2.0345 5.1418 5.1418 5.1434 5.1434 7.0719 7.0719 7.0736 7.0736 7.4593 7.4593 7.4712 7.4712 8.6738 8.6738 8.6983 8.6983 10.2092 10.2092 10.2397 10.2397 12.8997 12.8997 12.9158 12.9158 k = 0.0886 0.3516 1.0369 ( 4078 PWs) bands (ev): 0.8116 0.8116 0.8148 0.8148 2.0185 2.0185 2.0240 2.0240 5.1206 5.1206 5.1212 5.1212 7.1240 7.1240 7.1248 7.1248 7.5366 7.5366 7.5524 7.5524 8.7432 8.7432 8.7690 8.7690 10.2054 10.2054 10.2373 10.2373 12.7888 12.7888 12.8101 12.8101 k = 0.0827 0.3282 1.0369 ( 4074 PWs) bands (ev): 0.7811 0.7811 0.7842 0.7842 2.0084 2.0084 2.0140 2.0140 5.0996 5.0996 5.0998 5.0998 7.1691 7.1691 7.1715 7.1715 7.6147 7.6147 7.6332 7.6332 8.8153 8.8153 8.8420 8.8420 10.2105 10.2105 10.2439 10.2439 12.6714 12.6714 12.6952 12.6952 k = 0.0768 0.3048 1.0369 ( 4078 PWs) bands (ev): 0.7523 0.7523 0.7553 0.7553 1.9989 1.9989 2.0045 2.0045 5.0788 5.0788 5.0797 5.0797 7.2104 7.2104 7.2138 7.2138 7.6903 7.6903 7.7103 7.7103 8.8904 8.8904 8.9180 8.9180 10.2244 10.2244 10.2595 10.2595 12.5524 12.5524 12.5773 12.5773 k = 0.0709 0.2813 1.0369 ( 4078 PWs) bands (ev): 0.7253 0.7253 0.7281 0.7281 1.9901 1.9901 1.9956 1.9956 5.0591 5.0591 5.0605 5.0605 7.2491 7.2491 7.2529 7.2529 7.7607 7.7607 7.7814 7.7814 8.9693 8.9693 8.9972 8.9972 10.2467 10.2467 10.2835 10.2835 12.4343 12.4343 12.4598 12.4598 k = 0.0650 0.2579 1.0369 ( 4094 PWs) bands (ev): 0.7002 0.7002 0.7029 0.7029 1.9819 1.9819 1.9872 1.9872 5.0406 5.0406 5.0423 5.0423 7.2856 7.2856 7.2896 7.2896 7.8242 7.8242 7.8446 7.8446 9.0523 9.0523 9.0801 9.0801 10.2765 10.2765 10.3150 10.3150 12.3191 12.3191 12.3447 12.3447 k = 0.0591 0.2344 1.0369 ( 4090 PWs) bands (ev): 0.6770 0.6770 0.6796 0.6796 1.9743 1.9743 1.9793 1.9793 5.0234 5.0234 5.0253 5.0253 7.3203 7.3203 7.3243 7.3243 7.8795 7.8795 7.8991 7.8991 9.1395 9.1395 9.1669 9.1669 10.3125 10.3125 10.3524 10.3524 12.2086 12.2086 12.2342 12.2342 k = 0.0532 0.2110 1.0369 ( 4090 PWs) bands (ev): 0.6560 0.6560 0.6583 0.6583 1.9674 1.9674 1.9721 1.9721 5.0077 5.0077 5.0097 5.0097 7.3532 7.3532 7.3570 7.3570 7.9262 7.9262 7.9443 7.9443 9.2307 9.2307 9.2572 9.2572 10.3526 10.3526 10.3938 10.3938 12.1050 12.1050 12.1302 12.1302 k = 0.0473 0.1875 1.0369 ( 4080 PWs) bands (ev): 0.6370 0.6370 0.6391 0.6391 1.9612 1.9612 1.9655 1.9655 4.9934 4.9934 4.9954 4.9954 7.3842 7.3842 7.3877 7.3877 7.9643 7.9643 7.9807 7.9807 9.3253 9.3253 9.3507 9.3507 10.3941 10.3941 10.4363 10.4363 12.0107 12.0107 12.0352 12.0352 k = 0.0414 0.1641 1.0369 ( 4072 PWs) bands (ev): 0.6201 0.6201 0.6220 0.6220 1.9556 1.9556 1.9596 1.9596 4.9806 4.9806 4.9826 4.9826 7.4130 7.4130 7.4161 7.4161 7.9945 7.9945 8.0088 8.0088 9.4221 9.4221 9.4462 9.4462 10.4339 10.4339 10.4763 10.4763 11.9290 11.9290 11.9523 11.9523 k = 0.0355 0.1407 1.0369 ( 4072 PWs) bands (ev): 0.6055 0.6055 0.6071 0.6071 1.9508 1.9508 1.9543 1.9543 4.9695 4.9695 4.9714 4.9714 7.4393 7.4393 7.4421 7.4421 8.0175 8.0175 8.0298 8.0298 9.5197 9.5197 9.5423 9.5423 10.4679 10.4679 10.5095 10.5095 11.8634 11.8634 11.8848 11.8848 k = 0.0295 0.1172 1.0369 ( 4072 PWs) bands (ev): 0.5930 0.5930 0.5944 0.5944 1.9468 1.9468 1.9497 1.9497 4.9601 4.9601 4.9617 4.9617 7.4628 7.4628 7.4651 7.4651 8.0346 8.0346 8.0447 8.0447 9.6160 9.6160 9.6370 9.6370 10.4923 10.4923 10.5318 10.5318 11.8178 11.8178 11.8364 11.8364 k = 0.0236 0.0938 1.0369 ( 4064 PWs) bands (ev): 0.5828 0.5828 0.5840 0.5840 1.9435 1.9435 1.9459 1.9459 4.9523 4.9523 4.9537 4.9537 7.4829 7.4829 7.4848 7.4848 8.0467 8.0467 8.0548 8.0548 9.7084 9.7084 9.7275 9.7275 10.5042 10.5042 10.5399 10.5399 11.7947 11.7947 11.8095 11.8095 k = 0.0177 0.0703 1.0369 ( 4064 PWs) bands (ev): 0.5749 0.5749 0.5758 0.5758 1.9410 1.9410 1.9428 1.9428 4.9463 4.9463 4.9474 4.9474 7.4992 7.4992 7.5007 7.5007 8.0551 8.0551 8.0611 8.0611 9.7930 9.7930 9.8096 9.8096 10.5036 10.5036 10.5335 10.5335 11.7934 11.7934 11.8038 11.8038 k = 0.0118 0.0469 1.0369 ( 4064 PWs) bands (ev): 0.5693 0.5693 0.5699 0.5699 1.9393 1.9393 1.9405 1.9405 4.9421 4.9421 4.9428 4.9428 7.5113 7.5113 7.5123 7.5123 8.0606 8.0606 8.0645 8.0645 9.8645 9.8645 9.8773 9.8773 10.4945 10.4945 10.5165 10.5165 11.8087 11.8087 11.8146 11.8146 k = 0.0059 0.0234 1.0369 ( 4060 PWs) bands (ev): 0.5660 0.5660 0.5663 0.5663 1.9384 1.9384 1.9390 1.9390 4.9396 4.9396 4.9400 4.9400 7.5189 7.5189 7.5194 7.5194 8.0640 8.0640 8.0659 8.0659 9.9151 9.9151 9.9223 9.9223 10.4851 10.4851 10.4970 10.4970 11.8290 11.8290 11.8314 11.8314 k = 0.0000 0.0000 1.0369 ( 4060 PWs) bands (ev): 0.5650 0.5650 0.5650 0.5650 1.9383 1.9383 1.9383 1.9383 4.9389 4.9389 4.9389 4.9389 7.5216 7.5216 7.5216 7.5216 8.0657 8.0657 8.0657 8.0657 9.9360 9.9360 9.9360 9.9360 10.4847 10.4847 10.4847 10.4847 11.8392 11.8392 11.8392 11.8392 k = 0.0000 0.0000 1.0369 ( 4060 PWs) bands (ev): 0.5650 0.5650 0.5650 0.5650 1.9383 1.9383 1.9383 1.9383 4.9389 4.9389 4.9389 4.9389 7.5216 7.5216 7.5216 7.5216 8.0657 8.0657 8.0657 8.0657 9.9360 9.9360 9.9360 9.9360 10.4847 10.4847 10.4847 10.4847 11.8392 11.8392 11.8392 11.8392 k = 0.0000 0.0000 1.0128 ( 4060 PWs) bands (ev): 0.4478 0.4478 0.6840 0.6840 1.8411 1.8411 2.0368 2.0368 4.8334 4.8334 5.0465 5.0465 7.5195 7.5195 7.5251 7.5251 8.0627 8.0627 8.0676 8.0676 9.8650 9.8650 10.0070 10.0070 10.4316 10.4316 10.5380 10.5380 11.8000 11.8000 11.8826 11.8826 k = 0.0000 0.0000 0.9887 ( 4068 PWs) bands (ev): 0.3325 0.3325 0.8047 0.8047 1.7455 1.7455 2.1365 2.1365 4.7304 4.7304 5.1559 5.1559 7.5190 7.5190 7.5300 7.5300 8.0585 8.0585 8.0685 8.0685 9.7949 9.7949 10.0770 10.0770 10.3800 10.3800 10.5896 10.5896 11.7660 11.7660 11.9294 11.9294 k = 0.0000 0.0000 0.9646 ( 4066 PWs) bands (ev): 0.2193 0.2193 0.9269 0.9269 1.6515 1.6515 2.2370 2.2370 4.6305 4.6305 5.2666 5.2666 7.5201 7.5201 7.5361 7.5361 8.0529 8.0529 8.0686 8.0686 9.7264 9.7264 10.1450 10.1450 10.3309 10.3309 10.6368 10.6368 11.7383 11.7383 11.9658 11.9658 k = 0.0000 0.0000 0.9404 ( 4062 PWs) bands (ev): 0.1081 0.1081 1.0504 1.0504 1.5593 1.5593 2.3381 2.3381 4.5341 4.5341 5.3784 5.3784 7.5230 7.5230 7.5432 7.5432 8.0457 8.0457 8.0681 8.0681 9.6601 9.6601 10.2097 10.2097 10.2854 10.2854 10.6764 10.6764 11.7177 11.7177 11.8855 11.8855 k = 0.0000 0.0000 0.9163 ( 4058 PWs) bands (ev): -0.0009 -0.0009 1.1749 1.1749 1.4691 1.4691 2.4393 2.4393 4.4421 4.4421 5.4908 5.4908 7.5275 7.5275 7.5510 7.5510 8.0369 8.0369 8.0669 8.0669 9.5967 9.5967 10.2439 10.2439 10.2699 10.2699 10.7041 10.7041 11.7053 11.7053 11.8186 11.8186 k = 0.0000 0.0000 0.8922 ( 4060 PWs) bands (ev): -0.1076 -0.1076 1.2982 1.2982 1.3829 1.3829 2.5400 2.5400 4.3553 4.3553 5.6037 5.6037 7.5338 7.5338 7.5594 7.5594 8.0261 8.0261 8.0652 8.0652 9.5368 9.5368 10.2071 10.2071 10.3242 10.3242 10.7153 10.7153 11.7013 11.7013 11.7742 11.7742 k = 0.0000 0.0000 0.8681 ( 4060 PWs) bands (ev): -0.2120 -0.2120 1.2909 1.2909 1.4298 1.4298 2.6394 2.6394 4.2749 4.2749 5.7166 5.7166 7.5417 7.5417 7.5678 7.5678 8.0135 8.0135 8.0631 8.0631 9.4810 9.4810 10.1754 10.1754 10.3716 10.3716 10.7061 10.7061 11.7054 11.7054 11.7573 11.7573 k = 0.0000 0.0000 0.8440 ( 4080 PWs) bands (ev): -0.3141 -0.3141 1.2074 1.2074 1.5548 1.5548 2.7364 2.7364 4.2025 4.2025 5.8291 5.8291 7.5514 7.5514 7.5761 7.5761 7.9988 7.9988 8.0605 8.0605 9.4299 9.4299 10.1490 10.1490 10.4110 10.4110 10.6755 10.6755 11.7197 11.7197 11.7677 11.7677 k = 0.0000 0.0000 0.8199 ( 4094 PWs) bands (ev): -0.4138 -0.4138 1.1251 1.1251 1.6800 1.6800 2.8298 2.8298 4.1403 4.1403 5.9410 5.9410 7.5626 7.5626 7.5839 7.5839 7.9820 7.9820 8.0576 8.0576 9.3840 9.3840 10.1283 10.1283 10.4423 10.4423 10.6252 10.6252 11.7489 11.7489 11.7988 11.7988 k = 0.0000 0.0000 0.7958 ( 4096 PWs) bands (ev): -0.5111 -0.5111 1.0448 1.0448 1.8038 1.8038 2.9175 2.9175 4.0908 4.0908 6.0518 6.0518 7.5754 7.5754 7.5906 7.5906 7.9633 7.9633 8.0543 8.0543 9.3439 9.3439 10.1134 10.1134 10.4654 10.4654 10.5592 10.5592 11.7937 11.7937 11.8455 11.8455 k = 0.0000 0.0000 0.7716 ( 4090 PWs) bands (ev): -0.6059 -0.6059 0.9665 0.9665 1.9247 1.9247 2.9977 2.9977 4.0576 4.0576 6.1611 6.1611 7.5896 7.5896 7.5960 7.5960 7.9425 7.9425 8.0507 8.0507 9.3101 9.3101 10.1042 10.1042 10.4780 10.4780 10.4849 10.4849 11.8517 11.8517 11.9044 11.9044 k = 0.0000 0.0000 0.7475 ( 4086 PWs) bands (ev): -0.6981 -0.6981 0.8904 0.8904 2.0409 2.0409 3.0686 3.0686 4.0440 4.0440 6.2684 6.2684 7.5996 7.5996 7.6051 7.6051 7.9200 7.9200 8.0467 8.0467 9.2831 9.2831 10.1008 10.1008 10.3961 10.3961 10.4913 10.4913 11.9200 11.9200 11.9729 11.9729 k = 0.0000 0.0000 0.7234 ( 4082 PWs) bands (ev): -0.7879 -0.7879 0.8164 0.8164 2.1496 2.1496 3.1299 3.1299 4.0530 4.0530 6.3732 6.3732 7.6010 7.6010 7.6219 7.6219 7.8958 7.8958 8.0423 8.0423 9.2634 9.2634 10.1029 10.1029 10.3060 10.3060 10.4960 10.4960 11.9953 11.9953 12.0484 12.0484 k = 0.0000 0.0000 0.6993 ( 4072 PWs) bands (ev): -0.8750 -0.8750 0.7447 0.7447 2.2473 2.2473 3.1840 3.1840 4.0859 4.0859 6.4750 6.4750 7.5999 7.5999 7.6397 7.6397 7.8703 7.8703 8.0375 8.0375 9.2514 9.2514 10.1100 10.1100 10.2137 10.2137 10.4972 10.4972 12.0019 12.0019 12.0784 12.0784 k = 0.0000 0.0000 0.6752 ( 4072 PWs) bands (ev): -0.9594 -0.9594 0.6752 0.6752 2.3296 2.3296 3.2366 3.2366 4.1411 4.1411 6.5732 6.5732 7.5962 7.5962 7.6585 7.6585 7.8437 7.8437 8.0323 8.0323 9.2473 9.2473 10.1053 10.1053 10.1369 10.1369 10.4962 10.4962 11.9269 11.9269 12.1550 12.1550 k = 0.0000 0.0000 0.6511 ( 4056 PWs) bands (ev): -1.0413 -1.0413 0.6080 0.6080 2.3919 2.3919 3.2953 3.2953 4.2155 4.2155 6.6672 6.6672 7.5896 7.5896 7.6781 7.6781 7.8164 7.8164 8.0265 8.0265 9.2513 9.2513 10.0191 10.0191 10.1463 10.1463 10.4942 10.4942 11.8593 11.8593 12.1807 12.1807 k = 0.0000 0.0000 0.6270 ( 4056 PWs) bands (ev): -1.1204 -1.1204 0.5431 0.5431 2.4315 2.4315 3.3667 3.3667 4.3051 4.3051 6.7563 6.7563 7.5802 7.5802 7.6983 7.6983 7.7887 7.7887 8.0203 8.0203 9.2633 9.2633 9.9247 9.9247 10.1691 10.1691 10.4920 10.4920 11.8004 11.8004 12.1190 12.1190 k = 0.0000 0.0000 0.6028 ( 4050 PWs) bands (ev): -1.1968 -1.1968 0.4805 0.4805 2.4487 2.4487 3.4540 3.4540 4.4065 4.4065 6.8397 6.8397 7.5681 7.5681 7.7189 7.7189 7.7613 7.7613 8.0135 8.0135 9.2833 9.2833 9.8306 9.8306 10.1972 10.1972 10.4907 10.4907 11.7510 11.7510 12.0398 12.0398 k = 0.0000 0.0000 0.5787 ( 4040 PWs) bands (ev): -1.2705 -1.2705 0.4203 0.4203 2.4465 2.4465 3.5567 3.5567 4.5167 4.5167 6.9168 6.9168 7.5535 7.5535 7.7341 7.7341 7.7402 7.7402 8.0060 8.0060 9.3111 9.3111 9.7375 9.7375 10.2299 10.2299 10.4910 10.4910 11.7118 11.7118 11.9574 11.9574 k = 0.0000 0.0000 0.5546 ( 4036 PWs) bands (ev): -1.3414 -1.3414 0.3624 0.3624 2.4294 2.4294 3.6725 3.6725 4.6336 4.6336 6.9866 6.9866 7.5366 7.5366 7.7090 7.7090 7.7608 7.7608 7.9979 7.9979 9.3462 9.3462 9.6460 9.6460 10.2668 10.2668 10.4935 10.4935 11.6832 11.6832 11.8742 11.8742 k = 0.0000 0.0000 0.5305 ( 4032 PWs) bands (ev): -1.4094 -1.4094 0.3068 0.3068 2.4017 2.4017 3.7983 3.7983 4.7556 4.7556 7.0483 7.0483 7.5178 7.5178 7.6857 7.6857 7.7816 7.7816 7.9890 7.9890 9.3879 9.3879 9.5568 9.5568 10.3078 10.3078 10.4988 10.4988 11.6654 11.6654 11.7909 11.7909 k = 0.0000 0.0000 0.5064 ( 4032 PWs) bands (ev): -1.4747 -1.4747 0.2536 0.2536 2.3669 2.3669 3.9317 3.9317 4.8817 4.8817 7.1010 7.1010 7.4975 7.4975 7.6652 7.6652 7.8022 7.8022 7.9794 7.9794 9.4289 9.4289 9.4768 9.4768 10.3525 10.3525 10.5073 10.5073 11.6584 11.6584 11.7080 11.7080 k = 0.0000 0.0000 0.4823 ( 4028 PWs) bands (ev): -1.5371 -1.5371 0.2028 0.2028 2.3275 2.3275 4.0706 4.0706 5.0109 5.0109 7.1439 7.1439 7.4759 7.4759 7.6485 7.6485 7.8222 7.8222 7.9688 7.9688 9.3759 9.3759 9.4990 9.4990 10.4008 10.4008 10.5196 10.5196 11.6237 11.6237 11.6640 11.6640 k = 0.0000 0.0000 0.4582 ( 4024 PWs) bands (ev): -1.5966 -1.5966 0.1544 0.1544 2.2854 2.2854 4.2136 4.2136 5.1424 5.1424 7.1763 7.1763 7.4536 7.4536 7.6361 7.6361 7.8417 7.8417 7.9574 7.9574 9.2931 9.2931 9.5589 9.5589 10.4523 10.4523 10.5360 10.5360 11.5412 11.5412 11.6787 11.6787 k = 0.0000 0.0000 0.4340 ( 4028 PWs) bands (ev): -1.6532 -1.6532 0.1085 0.1085 2.2421 2.2421 4.3593 4.3593 5.2758 5.2758 7.1982 7.1982 7.4307 7.4307 7.6286 7.6286 7.8602 7.8602 7.9450 7.9450 9.2109 9.2109 9.6256 9.6256 10.5063 10.5063 10.5575 10.5575 11.4585 11.4585 11.7044 11.7044 k = 0.0000 0.0000 0.4099 ( 4028 PWs) bands (ev): -1.7069 -1.7069 0.0649 0.0649 2.1985 2.1985 4.5070 4.5070 5.4106 5.4106 7.2102 7.2102 7.4077 7.4077 7.6255 7.6255 7.8777 7.8777 7.9318 7.9318 9.1304 9.1304 9.6977 9.6977 10.5591 10.5591 10.5877 10.5877 11.3758 11.3758 11.7400 11.7400 k = 0.0000 0.0000 0.3858 ( 4031 PWs) bands (ev): -1.7576 -1.7576 0.0238 0.0238 2.1555 2.1555 4.6558 4.6558 5.5462 5.5462 7.2135 7.2135 7.3847 7.3847 7.6260 7.6260 7.8929 7.8929 7.9186 7.9186 9.0517 9.0517 9.7745 9.7745 10.6003 10.6003 10.6371 10.6371 11.2931 11.2931 11.7848 11.7848 k = 0.0000 0.0000 0.3617 ( 4039 PWs) bands (ev): -1.8053 -1.8053 -0.0148 -0.0148 2.1135 2.1135 4.8050 4.8050 5.6823 5.6823 7.2100 7.2100 7.3622 7.3622 7.6288 7.6288 7.8954 7.8954 7.9157 7.9157 8.9747 8.9747 9.8557 9.8557 10.6364 10.6364 10.6990 10.6990 11.2103 11.2103 11.8379 11.8379 k = 0.0000 0.0000 0.3376 ( 4043 PWs) bands (ev): -1.8501 -1.8501 -0.0511 -0.0511 2.0731 2.0731 4.9540 4.9540 5.8184 5.8184 7.2015 7.2015 7.3403 7.3403 7.6327 7.6327 7.8804 7.8804 7.9278 7.9278 8.8995 8.8995 9.9407 9.9407 10.6752 10.6752 10.7653 10.7653 11.1276 11.1276 11.8984 11.8984 k = 0.0000 0.0000 0.3135 ( 4043 PWs) bands (ev): -1.8919 -1.8919 -0.0848 -0.0848 2.0345 2.0345 5.1022 5.1022 5.9540 5.9540 7.1896 7.1896 7.3191 7.3191 7.6366 7.6366 7.8618 7.8618 7.9407 7.9407 8.8260 8.8260 10.0291 10.0291 10.7180 10.7180 10.8341 10.8341 11.0450 11.0450 11.9650 11.9650 k = 0.0000 0.0000 0.2894 ( 4035 PWs) bands (ev): -1.9306 -1.9306 -0.1161 -0.1161 1.9980 1.9980 5.2488 5.2488 6.0887 6.0887 7.1757 7.1757 7.2990 7.2990 7.6400 7.6400 7.8412 7.8412 7.9527 7.9527 8.7542 8.7542 10.1203 10.1203 10.7650 10.7650 10.9025 10.9025 10.9648 10.9648 12.0365 12.0365 k = 0.0000 0.0000 0.2653 ( 4031 PWs) bands (ev): -1.9663 -1.9663 -0.1449 -0.1449 1.9638 1.9638 5.3931 5.3931 6.2219 6.2219 7.1608 7.1608 7.2800 7.2800 7.6424 7.6424 7.8186 7.8186 7.9637 7.9637 8.6839 8.6839 10.2140 10.2140 10.8154 10.8154 10.8767 10.8767 10.9811 10.9811 12.1099 12.1099 k = 0.0000 0.0000 0.2411 ( 4039 PWs) bands (ev): -1.9990 -1.9990 -0.1712 -0.1712 1.9322 1.9322 5.5343 5.5343 6.3530 6.3530 7.1456 7.1456 7.2623 7.2623 7.6438 7.6438 7.7939 7.7939 7.9736 7.9736 8.6153 8.6153 10.3092 10.3092 10.7933 10.7933 10.8732 10.8732 11.0531 11.0531 12.0454 12.0454 k = 0.0000 0.0000 0.2170 ( 4043 PWs) bands (ev): -2.0286 -2.0286 -0.1950 -0.1950 1.9032 1.9032 5.6716 5.6716 6.4811 6.4811 7.1307 7.1307 7.2460 7.2460 7.6442 7.6442 7.7670 7.7670 7.9823 7.9823 8.5484 8.5484 10.4053 10.4053 10.7132 10.7132 10.9319 10.9319 11.1258 11.1258 11.9523 11.9523 k = 0.0000 0.0000 0.1929 ( 4039 PWs) bands (ev): -2.0551 -2.0551 -0.2164 -0.2164 1.8770 1.8770 5.8038 5.8038 6.6054 6.6054 7.1166 7.1166 7.2312 7.2312 7.6437 7.6437 7.7379 7.7379 7.9899 7.9899 8.4835 8.4835 10.5000 10.5000 10.6359 10.6359 10.9946 10.9946 11.1976 11.1976 11.8640 11.8640 k = 0.0000 0.0000 0.1688 ( 4045 PWs) bands (ev): -2.0785 -2.0785 -0.2352 -0.2352 1.8537 1.8537 5.9296 5.9296 6.7248 6.7248 7.1036 7.1036 7.2179 7.2179 7.6425 7.6425 7.7065 7.7065 7.9965 7.9965 8.4207 8.4207 10.5461 10.5461 10.6090 10.6090 11.0604 11.0604 11.2672 11.2672 11.7828 11.7828 k = 0.0000 0.0000 0.1447 ( 4037 PWs) bands (ev): -2.0988 -2.0988 -0.2516 -0.2516 1.8334 1.8334 6.0474 6.0474 6.8379 6.8379 7.0919 7.0919 7.2063 7.2063 7.6407 7.6407 7.6734 7.6734 8.0021 8.0021 8.3608 8.3608 10.4808 10.4808 10.6954 10.6954 11.1286 11.1286 11.3333 11.3333 11.7102 11.7102 k = 0.0000 0.0000 0.1206 ( 4037 PWs) bands (ev): -2.1160 -2.1160 -0.2654 -0.2654 1.8161 1.8161 6.1553 6.1553 6.9429 6.9429 7.0818 7.0818 7.1964 7.1964 7.6338 7.6338 7.6436 7.6436 8.0067 8.0067 8.3044 8.3044 10.4158 10.4158 10.7833 10.7833 11.1981 11.1981 11.3941 11.3941 11.6476 11.6476 k = 0.0000 0.0000 0.0965 ( 4041 PWs) bands (ev): -2.1301 -2.1301 -0.2767 -0.2767 1.8018 1.8018 6.2507 6.2507 7.0374 7.0374 7.0738 7.0738 7.1883 7.1883 7.6018 7.6018 7.6387 7.6387 8.0104 8.0104 8.2529 8.2529 10.3584 10.3584 10.8646 10.8646 11.2675 11.2675 11.4476 11.4476 11.5960 11.5960 k = 0.0000 0.0000 0.0723 ( 4053 PWs) bands (ev): -2.1410 -2.1410 -0.2855 -0.2855 1.7907 1.7907 6.3307 6.3307 7.0658 7.0658 7.1205 7.1205 7.1821 7.1821 7.5682 7.5682 7.6369 7.6369 8.0133 8.0133 8.2081 8.2081 10.3110 10.3110 10.9354 10.9354 11.3340 11.3340 11.4903 11.4903 11.5573 11.5573 k = 0.0000 0.0000 0.0482 ( 4055 PWs) bands (ev): -2.1489 -2.1489 -0.2918 -0.2918 1.7827 1.7827 6.3918 6.3918 7.0612 7.0612 7.1748 7.1748 7.1884 7.1884 7.5385 7.5385 7.6356 7.6356 8.0154 8.0154 8.1727 8.1727 10.2755 10.2755 10.9913 10.9913 11.3930 11.3930 11.5091 11.5091 11.5430 11.5430 k = 0.0000 0.0000 0.0241 ( 4055 PWs) bands (ev): -2.1536 -2.1536 -0.2956 -0.2956 1.7779 1.7779 6.4304 6.4304 7.0583 7.0583 7.1739 7.1739 7.2300 7.2300 7.5169 7.5169 7.6348 7.6348 8.0166 8.0166 8.1496 8.1496 10.2535 10.2535 11.0274 11.0274 11.4365 11.4365 11.4993 11.4993 11.5557 11.5557 k = 0.0000 0.0000 0.0000 ( 4055 PWs) bands (ev): -2.1551 -2.1551 -0.2968 -0.2968 1.7763 1.7763 6.4436 6.4436 7.0573 7.0573 7.1731 7.1731 7.2455 7.2455 7.5087 7.5087 7.6346 7.6346 8.0170 8.0170 8.1415 8.1415 10.2460 10.2460 11.0400 11.0400 11.4534 11.4534 11.4940 11.4940 11.5617 11.5617 k = 0.0000 0.0000 0.0000 ( 4055 PWs) bands (ev): -2.1551 -2.1551 -0.2968 -0.2968 1.7763 1.7763 6.4436 6.4436 7.0573 7.0573 7.1731 7.1731 7.2455 7.2455 7.5087 7.5087 7.6346 7.6346 8.0170 8.0170 8.1415 8.1415 10.2460 10.2460 11.0400 11.0400 11.4534 11.4534 11.4940 11.4940 11.5617 11.5617 k =-0.0227 0.0057-0.0000 ( 4063 PWs) bands (ev): -2.1538 -2.1538 -0.3017 -0.3017 1.7826 1.7826 6.4437 6.4437 7.0269 7.0269 7.1721 7.1721 7.2462 7.2462 7.5312 7.5312 7.6396 7.6396 8.0187 8.0187 8.1407 8.1407 10.2443 10.2443 11.0394 11.0394 11.4540 11.4540 11.4983 11.4983 11.5619 11.5619 k =-0.0455 0.0115-0.0000 ( 4051 PWs) bands (ev): -2.1499 -2.1499 -0.3163 -0.3163 1.8010 1.8010 6.4441 6.4441 6.9514 6.9514 7.1694 7.1694 7.2481 7.2481 7.5706 7.5706 7.6670 7.6670 8.0238 8.0238 8.1381 8.1381 10.2393 10.2393 11.0378 11.0378 11.4559 11.4559 11.5109 11.5109 11.5629 11.5629 k =-0.0682 0.0172-0.0000 ( 4051 PWs) bands (ev): -2.1433 -2.1433 -0.3399 -0.3399 1.8311 1.8311 6.4441 6.4441 6.8535 6.8535 7.1651 7.1651 7.2513 7.2513 7.5864 7.5864 7.7349 7.7349 8.0322 8.0322 8.1338 8.1338 10.2314 10.2314 11.0351 11.0351 11.4591 11.4591 11.5296 11.5296 11.5670 11.5670 k =-0.0909 0.0229-0.0000 ( 4045 PWs) bands (ev): -2.1342 -2.1342 -0.3717 -0.3717 1.8720 1.8720 6.4423 6.4423 6.7468 6.7468 7.1592 7.1592 7.2559 7.2559 7.5865 7.5865 7.8236 7.8236 8.0436 8.0436 8.1279 8.1279 10.2210 10.2210 11.0315 11.0315 11.4633 11.4633 11.5441 11.5441 11.5850 11.5850 k =-0.1136 0.0286-0.0000 ( 4049 PWs) bands (ev): -2.1225 -2.1225 -0.4107 -0.4107 1.9225 1.9225 6.4341 6.4341 6.6415 6.6415 7.1520 7.1520 7.2617 7.2617 7.5811 7.5811 7.9169 7.9169 8.0577 8.0577 8.1204 8.1204 10.2091 10.2091 11.0272 11.0272 11.4684 11.4684 11.5478 11.5478 11.6238 11.6238 k =-0.1364 0.0344-0.0000 ( 4057 PWs) bands (ev): -2.1083 -2.1083 -0.4557 -0.4557 1.9814 1.9814 6.4028 6.4028 6.5567 6.5567 7.1437 7.1437 7.2687 7.2687 7.5731 7.5731 8.0091 8.0091 8.0743 8.0743 8.1116 8.1116 10.1968 10.1968 11.0221 11.0221 11.4742 11.4742 11.5473 11.5473 11.6766 11.6766 k =-0.1591 0.0401-0.0000 ( 4053 PWs) bands (ev): -2.0916 -2.0916 -0.5057 -0.5057 2.0474 2.0474 6.3246 6.3246 6.5181 6.5181 7.1346 7.1346 7.2768 7.2768 7.5636 7.5636 8.0876 8.0876 8.1007 8.1007 8.1034 8.1034 10.1854 10.1854 11.0166 11.0166 11.4806 11.4806 11.5451 11.5451 11.7328 11.7328 k =-0.1818 0.0458-0.0000 ( 4055 PWs) bands (ev): -2.0725 -2.0725 -0.5596 -0.5596 2.1195 2.1195 6.2168 6.2168 6.5091 6.5091 7.1249 7.1249 7.2859 7.2859 7.5533 7.5533 8.0882 8.0882 8.1133 8.1133 8.1818 8.1818 10.1764 10.1764 11.0107 11.0107 11.4871 11.4871 11.5418 11.5418 11.6922 11.6922 k =-0.2045 0.0516-0.0000 ( 4055 PWs) bands (ev): -2.0510 -2.0510 -0.6164 -0.6164 2.1963 2.1963 6.1002 6.1002 6.5098 6.5098 7.1150 7.1150 7.2959 7.2959 7.5427 7.5427 8.0760 8.0760 8.1343 8.1343 8.2575 8.2575 10.1712 10.1712 11.0046 11.0046 11.4936 11.4936 11.5369 11.5369 11.6459 11.6459 k =-0.2273 0.0573-0.0000 ( 4051 PWs) bands (ev): -2.0273 -2.0273 -0.6752 -0.6752 2.2767 2.2767 5.9815 5.9815 6.5140 6.5140 7.1049 7.1049 7.3067 7.3067 7.5319 7.5319 8.0626 8.0626 8.1563 8.1563 8.3253 8.3253 10.1714 10.1714 10.9985 10.9985 11.4995 11.4995 11.5285 11.5285 11.6033 11.6033 k =-0.2500 0.0630-0.0000 ( 4049 PWs) bands (ev): -2.0015 -2.0015 -0.7352 -0.7352 2.3597 2.3597 5.8634 5.8634 6.5198 6.5198 7.0950 7.0950 7.3182 7.3182 7.5215 7.5215 8.0483 8.0483 8.1786 8.1786 8.3842 8.3842 10.1778 10.1778 10.9924 10.9924 11.5031 11.5031 11.5113 11.5113 11.5721 11.5721 k =-0.2727 0.0687-0.0000 ( 4045 PWs) bands (ev): -1.9737 -1.9737 -0.7958 -0.7958 2.4440 2.4440 5.7473 5.7473 6.5264 6.5264 7.0854 7.0854 7.3301 7.3301 7.5116 7.5116 8.0336 8.0336 8.2009 8.2009 8.4339 8.4339 10.1912 10.1912 10.9865 10.9865 11.4761 11.4761 11.5087 11.5087 11.5581 11.5581 k =-0.2955 0.0745-0.0000 ( 4049 PWs) bands (ev): -1.9442 -1.9442 -0.8561 -0.8561 2.5285 2.5285 5.6344 5.6344 6.5332 6.5332 7.0763 7.0763 7.3422 7.3422 7.5025 7.5025 8.0187 8.0187 8.2226 8.2226 8.4742 8.4742 10.2117 10.2117 10.9808 10.9808 11.4370 11.4370 11.5097 11.5097 11.5543 11.5543 k =-0.3182 0.0802-0.0000 ( 4054 PWs) bands (ev): -1.9132 -1.9132 -0.9156 -0.9156 2.6118 2.6118 5.5260 5.5260 6.5399 6.5399 7.0677 7.0677 7.3544 7.3544 7.4943 7.4943 8.0039 8.0039 8.2434 8.2434 8.5058 8.5058 10.2385 10.2385 10.9756 10.9756 11.3977 11.3977 11.5089 11.5089 11.5550 11.5550 k =-0.3409 0.0859-0.0000 ( 4048 PWs) bands (ev): -1.8811 -1.8811 -0.9734 -0.9734 2.6927 2.6927 5.4233 5.4233 6.5464 6.5464 7.0600 7.0600 7.3663 7.3663 7.4871 7.4871 7.9895 7.9895 8.2629 8.2629 8.5295 8.5295 10.2704 10.2704 10.9708 10.9708 11.3607 11.3607 11.5068 11.5068 11.5578 11.5578 k =-0.3636 0.0916-0.0000 ( 4048 PWs) bands (ev): -1.8485 -1.8485 -1.0289 -1.0289 2.7694 2.7694 5.3280 5.3280 6.5523 6.5523 7.0530 7.0530 7.3777 7.3777 7.4809 7.4809 7.9759 7.9759 8.2807 8.2807 8.5463 8.5463 10.3057 10.3057 10.9665 10.9665 11.3271 11.3271 11.5040 11.5040 11.5613 11.5613 k =-0.3864 0.0974-0.0000 ( 4052 PWs) bands (ev): -1.8162 -1.8162 -1.0809 -1.0809 2.8401 2.8401 5.2416 5.2416 6.5576 6.5576 7.0470 7.0470 7.3882 7.3882 7.4758 7.4758 7.9634 7.9634 8.2965 8.2965 8.5576 8.5576 10.3420 10.3420 10.9627 10.9627 11.2976 11.2976 11.5011 11.5011 11.5650 11.5650 k =-0.4091 0.1031-0.0000 ( 4048 PWs) bands (ev): -1.7852 -1.7852 -1.1282 -1.1282 2.9026 2.9026 5.1664 5.1664 6.5621 6.5621 7.0420 7.0420 7.3974 7.3974 7.4718 7.4718 7.9525 7.9525 8.3098 8.3098 8.5648 8.5648 10.3768 10.3768 10.9596 10.9596 11.2729 11.2729 11.4984 11.4984 11.5683 11.5683 k =-0.4318 0.1088-0.0000 ( 4052 PWs) bands (ev): -1.7572 -1.7572 -1.1690 -1.1690 2.9547 2.9547 5.1045 5.1045 6.5657 6.5657 7.0380 7.0380 7.4051 7.4051 7.4687 7.4687 7.9435 7.9435 8.3205 8.3205 8.5689 8.5689 10.4076 10.4076 10.9571 10.9571 11.2532 11.2532 11.4961 11.4961 11.5711 11.5711 k =-0.4545 0.1146-0.0000 ( 4054 PWs) bands (ev): -1.7343 -1.7343 -1.2012 -1.2012 2.9941 2.9941 5.0581 5.0581 6.5684 6.5684 7.0352 7.0352 7.4109 7.4109 7.4666 7.4666 7.9367 7.9367 8.3284 8.3284 8.5712 8.5712 10.4317 10.4317 10.9554 10.9554 11.2389 11.2389 11.4943 11.4944 11.5731 11.5731 k =-0.4773 0.1203-0.0000 ( 4058 PWs) bands (ev): -1.7189 -1.7189 -1.2221 -1.2221 3.0187 3.0187 5.0293 5.0293 6.5700 6.5700 7.0335 7.0335 7.4144 7.4144 7.4653 7.4653 7.9325 7.9325 8.3331 8.3331 8.5722 8.5722 10.4470 10.4470 10.9543 10.9543 11.2302 11.2302 11.4933 11.4933 11.5744 11.5744 k =-0.5000 0.1260-0.0000 ( 4052 PWs) bands (ev): -1.7135 -1.7135 -1.2294 -1.2294 3.0271 3.0271 5.0196 5.0196 6.5705 6.5705 7.0329 7.0329 7.4156 7.4156 7.4649 7.4649 7.9311 7.9311 8.3347 8.3347 8.5725 8.5725 10.4523 10.4523 10.9539 10.9539 11.2273 11.2273 11.4929 11.4929 11.5748 11.5748 k =-0.5000 0.1260-0.0000 ( 4052 PWs) bands (ev): -1.7135 -1.7135 -1.2294 -1.2294 3.0271 3.0271 5.0196 5.0196 6.5705 6.5705 7.0329 7.0329 7.4156 7.4156 7.4649 7.4649 7.9311 7.9311 8.3347 8.3347 8.5725 8.5725 10.4523 10.4523 10.9539 10.9539 11.2273 11.2273 11.4929 11.4929 11.5748 11.5748 k =-0.4941 0.1492-0.0000 ( 4052 PWs) bands (ev): -1.7121 -1.7121 -1.2281 -1.2281 3.0286 3.0286 5.0188 5.0188 6.5441 6.5441 7.0506 7.0506 7.4167 7.4167 7.4653 7.4653 7.9299 7.9299 8.3198 8.3198 8.5912 8.5912 10.4586 10.4586 10.9409 10.9409 11.2189 11.2189 11.5050 11.5050 11.5625 11.5625 k =-0.4883 0.1725-0.0000 ( 4048 PWs) bands (ev): -1.7078 -1.7078 -1.2244 -1.2244 3.0333 3.0333 5.0166 5.0166 6.4748 6.4748 7.0938 7.0938 7.4198 7.4198 7.4664 7.4664 7.9263 7.9263 8.2850 8.2850 8.6377 8.6377 10.4771 10.4771 10.9057 10.9057 11.1941 11.1941 11.5016 11.5016 11.5644 11.5644 k =-0.4824 0.1957-0.0000 ( 4034 PWs) bands (ev): -1.7007 -1.7007 -1.2183 -1.2183 3.0411 3.0411 5.0128 5.0128 6.3790 6.3790 7.1459 7.1459 7.4249 7.4249 7.4681 7.4681 7.9202 7.9202 8.2438 8.2438 8.6990 8.6990 10.5077 10.5077 10.8565 10.8565 11.1540 11.1540 11.4420 11.4420 11.6206 11.6206 k =-0.4766 0.2189-0.0000 ( 4042 PWs) bands (ev): -1.6907 -1.6907 -1.2097 -1.2097 3.0520 3.0520 5.0073 5.0073 6.2672 6.2672 7.1961 7.1961 7.4321 7.4321 7.4703 7.4703 7.9117 7.9117 8.2037 8.2037 8.7684 8.7684 10.5496 10.5496 10.8003 10.8003 11.1004 11.1004 11.3639 11.3639 11.6933 11.6933 k =-0.4707 0.2421-0.0000 ( 4050 PWs) bands (ev): -1.6779 -1.6779 -1.1987 -1.1987 3.0661 3.0661 4.9999 4.9999 6.1451 6.1451 7.2385 7.2385 7.4413 7.4413 7.4729 7.4729 7.9008 7.9008 8.1688 8.1688 8.8432 8.8432 10.6019 10.6019 10.7418 10.7418 11.0359 11.0359 11.2763 11.2763 11.7741 11.7741 k =-0.4649 0.2654-0.0000 ( 4044 PWs) bands (ev): -1.6622 -1.6622 -1.1853 -1.1853 3.0831 3.0831 4.9905 4.9905 6.0160 6.0160 7.2699 7.2699 7.4525 7.4525 7.4755 7.4755 7.8874 7.8874 8.1416 8.1416 8.9219 8.9219 10.6581 10.6581 10.6893 10.6893 10.9629 10.9629 11.1834 11.1834 11.8586 11.8586 k =-0.4590 0.2886-0.0000 ( 4042 PWs) bands (ev): -1.6438 -1.6438 -1.1696 -1.1696 3.1033 3.1033 4.9787 4.9787 5.8821 5.8821 7.2885 7.2885 7.4656 7.4656 7.4779 7.4779 7.8716 7.8716 8.1238 8.1238 9.0038 9.0038 10.6223 10.6223 10.7390 10.7390 10.8836 10.8836 11.0879 11.0879 11.9173 11.9173 k =-0.4532 0.3118-0.0000 ( 4044 PWs) bands (ev): -1.6224 -1.6224 -1.1515 -1.1515 3.1265 3.1265 4.9638 4.9638 5.7450 5.7450 7.2941 7.2941 7.4778 7.4778 7.4825 7.4825 7.8534 7.8534 8.1160 8.1160 9.0883 9.0883 10.5684 10.5684 10.7964 10.7964 10.8202 10.8202 10.9922 10.9922 11.8312 11.8312 k =-0.4473 0.3350-0.0000 ( 4046 PWs) bands (ev): -1.5983 -1.5983 -1.1312 -1.1312 3.1526 3.1526 4.9450 4.9450 5.6066 5.6066 7.2875 7.2875 7.4793 7.4793 7.4985 7.4985 7.8329 7.8329 8.1181 8.1181 9.1749 9.1749 10.5171 10.5171 10.7119 10.7119 10.8772 10.8772 10.9228 10.9228 11.7351 11.7351 k =-0.4415 0.3582-0.0000 ( 4046 PWs) bands (ev): -1.5713 -1.5713 -1.1087 -1.1087 3.1818 3.1818 4.9208 4.9208 5.4691 5.4691 7.2707 7.2707 7.4782 7.4782 7.5173 7.5173 7.8101 7.8101 8.1289 8.1289 9.2633 9.2633 10.4693 10.4693 10.6237 10.6237 10.7941 10.7941 11.0032 11.0032 11.6379 11.6379 k =-0.4356 0.3815-0.0000 ( 4050 PWs) bands (ev): -1.5416 -1.5416 -1.0841 -1.0841 3.2139 3.2139 4.8881 4.8881 5.3360 5.3360 7.2460 7.2460 7.4748 7.4748 7.5380 7.5380 7.7850 7.7850 8.1468 8.1468 9.3532 9.3532 10.4251 10.4251 10.5353 10.5353 10.7006 10.7006 11.1008 11.1008 11.5414 11.5414 k =-0.4298 0.4047-0.0000 ( 4050 PWs) bands (ev): -1.5090 -1.5090 -1.0574 -1.0574 3.2489 3.2489 4.8415 4.8415 5.2131 5.2131 7.2157 7.2157 7.4684 7.4684 7.5605 7.5605 7.7578 7.7578 8.1703 8.1703 9.4444 9.4444 10.3840 10.3840 10.4483 10.4483 10.6083 10.6083 11.2035 11.2035 11.4469 11.4469 k =-0.4239 0.4279-0.0000 ( 4050 PWs) bands (ev): -1.4737 -1.4737 -1.0287 -1.0287 3.2867 3.2867 4.7730 4.7730 5.1090 5.1090 7.1819 7.1819 7.4585 7.4585 7.5847 7.5847 7.7287 7.7287 8.1981 8.1981 9.5366 9.5366 10.3397 10.3397 10.3700 10.3700 10.5184 10.5184 11.3070 11.3070 11.3586 11.3586 k =-0.4181 0.4511-0.0000 ( 4050 PWs) bands (ev): -1.4356 -1.4356 -0.9981 -0.9981 3.3273 3.3273 4.6769 4.6769 5.0294 5.0294 7.1464 7.1464 7.4444 7.4444 7.6106 7.6106 7.6978 7.6978 8.2290 8.2290 9.6298 9.6298 10.2683 10.2683 10.3247 10.3247 10.4314 10.4314 11.2653 11.2653 11.4225 11.4225 k =-0.4122 0.4744-0.0000 ( 4054 PWs) bands (ev): -1.3947 -1.3947 -0.9657 -0.9657 3.3707 3.3707 4.5572 4.5572 4.9709 4.9709 7.1106 7.1106 7.4254 7.4254 7.6380 7.6380 7.6653 7.6653 8.2623 8.2623 9.7237 9.7237 10.1879 10.1879 10.2939 10.2939 10.3485 10.3485 11.1837 11.1837 11.5340 11.5340 k =-0.4064 0.4976-0.0000 ( 4062 PWs) bands (ev): -1.3510 -1.3510 -0.9316 -0.9316 3.4167 3.4167 4.4226 4.4226 4.9249 4.9249 7.0754 7.0754 7.4008 7.4008 7.6311 7.6311 7.6672 7.6672 8.2974 8.2974 9.8178 9.8178 10.1096 10.1096 10.2551 10.2551 10.2819 10.2819 11.1079 11.1079 11.6475 11.6475 k =-0.4005 0.5208-0.0000 ( 4070 PWs) bands (ev): -1.3046 -1.3046 -0.8959 -0.8959 3.4653 3.4653 4.2800 4.2800 4.8849 4.8849 7.0416 7.0416 7.3702 7.3702 7.5960 7.5960 7.6975 7.6975 8.3341 8.3341 9.9091 9.9091 10.0371 10.0371 10.1844 10.1844 10.2549 10.2549 11.0394 11.0394 11.7620 11.7620 k =-0.3946 0.5440-0.0000 ( 4072 PWs) bands (ev): -1.2555 -1.2555 -0.8587 -0.8587 3.5164 3.5164 4.1331 4.1331 4.8475 4.8475 7.0099 7.0099 7.3331 7.3331 7.5599 7.5599 7.7291 7.7291 8.3719 8.3719 9.9406 9.9406 10.0260 10.0260 10.1135 10.1135 10.2370 10.2370 10.9793 10.9793 11.8768 11.8768 k =-0.3888 0.5673-0.0000 ( 4068 PWs) bands (ev): -1.2037 -1.2037 -0.8202 -0.8202 3.5700 3.5700 3.9840 3.9840 4.8110 4.8110 6.9807 6.9807 7.2892 7.2892 7.5231 7.5231 7.7618 7.7618 8.4108 8.4108 9.8773 9.8773 10.0370 10.0370 10.1215 10.1215 10.2229 10.2229 10.9288 10.9288 11.9911 11.9911 k =-0.3829 0.5905-0.0000 ( 4060 PWs) bands (ev): -1.1491 -1.1491 -0.7806 -0.7806 3.6257 3.6257 3.8339 3.8339 4.7745 4.7745 6.9542 6.9542 7.2386 7.2386 7.4858 7.4858 7.7955 7.7955 8.4505 8.4505 9.8084 9.8084 9.9736 9.9736 10.2019 10.2019 10.2259 10.2259 10.8885 10.8885 12.1038 12.1038 k =-0.3771 0.6137-0.0000 ( 4056 PWs) bands (ev): -1.0919 -1.0919 -0.7399 -0.7399 3.6768 3.6768 3.6903 3.6903 4.7377 4.7377 6.9305 6.9305 7.1812 7.1812 7.4483 7.4483 7.8299 7.8299 8.4910 8.4910 9.7400 9.7400 9.9128 9.9128 10.1982 10.1982 10.3187 10.3187 10.8590 10.8590 12.2134 12.2134 k =-0.3712 0.6369-0.0000 ( 4056 PWs) bands (ev): -1.0320 -1.0320 -0.6984 -0.6984 3.5326 3.5326 3.7443 3.7443 4.7006 4.7006 6.9097 6.9097 7.1175 7.1175 7.4108 7.4108 7.8650 7.8650 8.5322 8.5322 9.6723 9.6723 9.8563 9.8563 10.1897 10.1897 10.4192 10.4192 10.8408 10.8408 12.3161 12.3161 k =-0.3654 0.6601-0.0000 ( 4048 PWs) bands (ev): -0.9694 -0.9694 -0.6562 -0.6562 3.3830 3.3830 3.8062 3.8062 4.6631 4.6631 6.8916 6.8916 7.0482 7.0482 7.3736 7.3736 7.9004 7.9004 8.5740 8.5740 9.6051 9.6051 9.8048 9.8048 10.1815 10.1815 10.5211 10.5211 10.8338 10.8338 12.3977 12.3978 k =-0.3595 0.6834-0.0000 ( 4052 PWs) bands (ev): -0.9042 -0.9042 -0.6135 -0.6135 3.2341 3.2341 3.8699 3.8699 4.6256 4.6256 6.8755 6.8755 6.9744 6.9744 7.3368 7.3368 7.9360 7.9360 8.6162 8.6162 9.5384 9.5384 9.7584 9.7584 10.1731 10.1731 10.6241 10.6241 10.8378 10.8378 12.3632 12.3632 k =-0.3537 0.7066-0.0000 ( 4050 PWs) bands (ev): -0.8364 -0.8364 -0.5706 -0.5706 3.0863 3.0863 3.9350 3.9350 4.5881 4.5881 6.8561 6.8561 6.9021 6.9021 7.3007 7.3007 7.9714 7.9714 8.6589 8.6589 9.4721 9.4721 9.7176 9.7176 10.1639 10.1639 10.7277 10.7277 10.8522 10.8522 12.3008 12.3008 k =-0.3478 0.7298-0.0000 ( 4046 PWs) bands (ev): -0.7660 -0.7660 -0.5277 -0.5277 2.9398 2.9398 4.0013 4.0013 4.5511 4.5511 6.7989 6.7989 6.8666 6.8666 7.2656 7.2656 8.0065 8.0065 8.7018 8.7018 9.4060 9.4060 9.6827 9.6827 10.1531 10.1531 10.8318 10.8318 10.8761 10.8761 12.2363 12.2363 k =-0.3420 0.7530-0.0000 ( 4044 PWs) bands (ev): -0.6930 -0.6930 -0.4850 -0.4850 2.7947 2.7947 4.0685 4.0685 4.5149 4.5149 6.7156 6.7156 6.8568 6.8568 7.2315 7.2315 8.0409 8.0409 8.7449 8.7449 9.3405 9.3405 9.6539 9.6539 10.1399 10.1399 10.9085 10.9085 10.9361 10.9361 12.1716 12.1716 k =-0.3361 0.7763-0.0000 ( 4048 PWs) bands (ev): -0.6174 -0.6174 -0.4428 -0.4428 2.6513 2.6513 4.1360 4.1360 4.4798 4.4798 6.6276 6.6276 6.8523 6.8523 7.1986 7.1986 8.0743 8.0743 8.7879 8.7879 9.2755 9.2755 9.6316 9.6316 10.1235 10.1235 10.9485 10.9485 11.0396 11.0396 12.1071 12.1071 k =-0.3303 0.7995-0.0000 ( 4040 PWs) bands (ev): -0.5394 -0.5394 -0.4013 -0.4013 2.5096 2.5096 4.2034 4.2034 4.4463 4.4463 6.5381 6.5381 6.8507 6.8507 7.1672 7.1672 8.1065 8.1065 8.8307 8.8307 9.2112 9.2112 9.6161 9.6161 10.1031 10.1031 10.9946 10.9946 11.1417 11.1417 12.0409 12.0410 k =-0.3244 0.8227-0.0000 ( 4036 PWs) bands (ev): -0.4589 -0.4589 -0.3608 -0.3608 2.3699 2.3699 4.2699 4.2699 4.4146 4.4146 6.4486 6.4486 6.8517 6.8517 7.1373 7.1373 8.1373 8.1373 8.8731 8.8731 9.1478 9.1478 9.6074 9.6074 10.0780 10.0780 11.0456 11.0456 11.2407 11.2407 11.9719 11.9719 k =-0.3186 0.8459-0.0000 ( 4056 PWs) bands (ev): -0.3762 -0.3762 -0.3213 -0.3213 2.2322 2.2322 4.3344 4.3344 4.3853 4.3853 6.3605 6.3605 6.8548 6.8548 7.1092 7.1092 8.1665 8.1665 8.9148 8.9148 9.0855 9.0855 9.6058 9.6058 10.0476 10.0476 11.1000 11.1000 11.3334 11.3334 11.9061 11.9061 k =-0.3127 0.8692-0.0000 ( 4064 PWs) bands (ev): -0.2959 -0.2959 -0.2788 -0.2788 2.0969 2.0969 4.3578 4.3578 4.3971 4.3971 6.2756 6.2756 6.8599 6.8599 7.0828 7.0828 8.1940 8.1940 8.9554 8.9554 9.0243 9.0243 9.6114 9.6114 10.0115 10.0115 11.1563 11.1563 11.4131 11.4131 11.8538 11.8538 k =-0.3069 0.8924-0.0000 ( 4064 PWs) bands (ev): -0.2519 -0.2519 -0.1997 -0.1997 1.9640 1.9640 4.3342 4.3342 4.4543 4.4543 6.1956 6.1956 6.8669 6.8669 7.0584 7.0584 8.2197 8.2197 8.9640 8.9640 8.9950 8.9950 9.6241 9.6241 9.9694 9.9694 11.2128 11.2128 11.4665 11.4665 11.8297 11.8298 k =-0.3010 0.9156-0.0000 ( 4064 PWs) bands (ev): -0.2187 -0.2187 -0.1097 -0.1097 1.8338 1.8338 4.3138 4.3138 4.5055 4.5055 6.1228 6.1228 6.8756 6.8756 7.0360 7.0360 8.2439 8.2439 8.9055 8.9055 9.0322 9.0322 9.6438 9.6438 9.9214 9.9214 11.2678 11.2678 11.4796 11.4796 11.8466 11.8466 k =-0.2951 0.9388-0.0000 ( 4060 PWs) bands (ev): -0.1890 -0.1890 -0.0169 -0.0169 1.7065 1.7065 4.2970 4.2970 4.5482 4.5482 6.0598 6.0598 6.8859 6.8859 7.0157 7.0157 8.2665 8.2665 8.8482 8.8482 9.0673 9.0673 9.6703 9.6703 9.8678 9.8678 11.3194 11.3194 11.4585 11.4585 11.8634 11.8634 k =-0.2893 0.9621-0.0000 ( 4062 PWs) bands (ev): -0.1628 -0.1628 0.0785 0.0785 1.5824 1.5824 4.2843 4.2843 4.5796 4.5796 6.0095 6.0095 6.8977 6.8977 6.9976 6.9976 8.2879 8.2879 8.7924 8.7924 9.0995 9.0995 9.7031 9.7031 9.8089 9.8089 11.3654 11.3654 11.4221 11.4221 11.8581 11.8581 k =-0.2834 0.9853-0.0000 ( 4054 PWs) bands (ev): -0.1407 -0.1407 0.1762 0.1762 1.4618 1.4618 4.2759 4.2759 4.5972 4.5972 5.9746 5.9746 6.9108 6.9108 6.9817 6.9817 8.3084 8.3084 8.7379 8.7379 9.1282 9.1282 9.7366 9.7366 9.7508 9.7508 11.3780 11.3780 11.4088 11.4088 11.8570 11.8570 k =-0.2776 1.0085-0.0000 ( 4054 PWs) bands (ev): -0.1230 -0.1230 0.2764 0.2764 1.3451 1.3451 4.2720 4.2720 4.5990 4.5990 5.9575 5.9575 6.9251 6.9251 6.9682 6.9682 8.3283 8.3283 8.6848 8.6848 9.1529 9.1529 9.6762 9.6762 9.7880 9.7880 11.3416 11.3416 11.4385 11.4385 11.8611 11.8611 k =-0.2717 1.0317-0.0000 ( 4058 PWs) bands (ev): -0.1105 -0.1105 0.3789 0.3789 1.2328 1.2328 4.2730 4.2730 4.5838 4.5838 5.9592 5.9592 6.9405 6.9405 6.9571 6.9571 8.3480 8.3480 8.6331 8.6331 9.1730 9.1730 9.6049 9.6049 9.8379 9.8379 11.3093 11.3093 11.4599 11.4599 11.8697 11.8697 k =-0.2659 1.0549-0.0000 ( 4062 PWs) bands (ev): -0.1038 -0.1038 0.4836 0.4836 1.1254 1.1254 4.2790 4.2790 4.5523 4.5523 5.9795 5.9795 6.9479 6.9479 6.9574 6.9574 8.3678 8.3678 8.5828 8.5828 9.1878 9.1878 9.5306 9.5306 9.8925 9.8925 11.2842 11.2842 11.4707 11.4707 11.8820 11.8820 k =-0.2659 1.0549-0.0000 ( 4062 PWs) bands (ev): -0.1038 -0.1038 0.4836 0.4836 1.1254 1.1254 4.2790 4.2790 4.5523 4.5523 5.9795 5.9795 6.9479 6.9479 6.9574 6.9574 8.3678 8.3678 8.5828 8.5828 9.1878 9.1878 9.5306 9.5306 9.8925 9.8925 11.2842 11.2842 11.4707 11.4707 11.8820 11.8820 k =-0.2659 1.0549 0.0241 ( 4062 PWs) bands (ev): -0.1028 -0.1028 0.4848 0.4848 1.1268 1.1268 4.2808 4.2808 4.5499 4.5499 5.9810 5.9810 6.9458 6.9458 6.9564 6.9564 8.3592 8.3592 8.5811 8.5811 9.1811 9.1811 9.5213 9.5213 9.9009 9.9009 11.2885 11.2885 11.4730 11.4730 11.8737 11.8737 k =-0.2659 1.0549 0.0482 ( 4063 PWs) bands (ev): -0.0999 -0.0999 0.4886 0.4886 1.1309 1.1309 4.2861 4.2861 4.5428 4.5428 5.9857 5.9857 6.9399 6.9399 6.9531 6.9531 8.3340 8.3340 8.5761 8.5761 9.1618 9.1618 9.4939 9.4939 9.9248 9.9248 11.3012 11.3012 11.4794 11.4794 11.8514 11.8514 k =-0.2659 1.0549 0.0723 ( 4067 PWs) bands (ev): -0.0950 -0.0950 0.4948 0.4948 1.1378 1.1378 4.2950 4.2950 4.5308 4.5308 5.9933 5.9933 6.9306 6.9306 6.9469 6.9469 8.2935 8.2935 8.5676 8.5676 9.1315 9.1315 9.4493 9.4493 9.9616 9.9616 11.3221 11.3221 11.4890 11.4890 11.8217 11.8217 k =-0.2659 1.0549 0.0965 ( 4067 PWs) bands (ev): -0.0881 -0.0881 0.5036 0.5036 1.1474 1.1474 4.3074 4.3074 4.5141 4.5141 6.0041 6.0041 6.9183 6.9183 6.9376 6.9376 8.2399 8.2399 8.5553 8.5553 9.0925 9.0925 9.3890 9.3890 10.0081 10.0081 11.3504 11.3504 11.4997 11.4997 11.7916 11.7916 k =-0.2659 1.0549 0.1206 ( 4075 PWs) bands (ev): -0.0793 -0.0793 0.5148 0.5148 1.1597 1.1597 4.3232 4.3232 4.4926 4.4926 6.0179 6.0179 6.9030 6.9030 6.9251 6.9251 8.1757 8.1757 8.5390 8.5390 9.0466 9.0466 9.3150 9.3150 10.0613 10.0613 11.3854 11.3854 11.5085 11.5085 11.7679 11.7679 k =-0.2659 1.0549 0.1447 ( 4071 PWs) bands (ev): -0.0685 -0.0685 0.5285 0.5285 1.1747 1.1747 4.3423 4.3423 4.4665 4.4665 6.0347 6.0347 6.8849 6.8849 6.9092 6.9092 8.1035 8.1035 8.5180 8.5180 8.9951 8.9951 9.2296 9.2296 10.1187 10.1187 11.4260 11.4260 11.5118 11.5118 11.7563 11.7563 k =-0.2659 1.0549 0.1688 ( 4073 PWs) bands (ev): -0.0558 -0.0558 0.5447 0.5447 1.1924 1.1924 4.3642 4.3642 4.4364 4.4364 6.0544 6.0544 6.8631 6.8631 6.8905 6.8905 8.0258 8.0258 8.4916 8.4916 8.9393 8.9393 9.1353 9.1353 10.1786 10.1786 11.4699 11.4699 11.5089 11.5089 11.7597 11.7597 k =-0.2659 1.0549 0.1929 ( 4065 PWs) bands (ev): -0.0412 -0.0412 0.5633 0.5633 1.2128 1.2128 4.3818 4.3818 4.4091 4.4091 6.0771 6.0771 6.8366 6.8366 6.8698 6.8698 7.9451 7.9451 8.4585 8.4585 8.8800 8.8800 9.0351 9.0351 10.2396 10.2396 11.4889 11.4889 11.5284 11.5284 11.7767 11.7767 k =-0.2659 1.0549 0.2170 ( 4067 PWs) bands (ev): -0.0246 -0.0246 0.5843 0.5843 1.2359 1.2359 4.3544 4.3544 4.4256 4.4256 6.1025 6.1025 6.8037 6.8037 6.8485 6.8485 7.8637 7.8637 8.4168 8.4168 8.8179 8.8179 8.9326 8.9326 10.3008 10.3008 11.4761 11.4761 11.5797 11.5797 11.8033 11.8033 k =-0.2659 1.0549 0.2411 ( 4073 PWs) bands (ev): -0.0061 -0.0061 0.6078 0.6078 1.2616 1.2616 4.3106 4.3106 4.4573 4.4573 6.1304 6.1304 6.7630 6.7630 6.8275 6.8275 7.7837 7.7837 8.3642 8.3642 8.7539 8.7539 8.8319 8.8319 10.3617 10.3617 11.4611 11.4611 11.6356 11.6356 11.8355 11.8355 k =-0.2659 1.0549 0.2653 ( 4069 PWs) bands (ev): 0.0143 0.0143 0.6336 0.6336 1.2900 1.2900 4.2614 4.2614 4.4932 4.4932 6.1606 6.1606 6.7136 6.7136 6.8072 6.8072 7.7070 7.7070 8.2975 8.2975 8.6884 8.6884 8.7373 8.7373 10.4220 10.4220 11.4475 11.4475 11.6938 11.6938 11.8703 11.8703 k =-0.2659 1.0549 0.2894 ( 4069 PWs) bands (ev): 0.0366 0.0366 0.6618 0.6618 1.3209 1.3209 4.2078 4.2078 4.5324 4.5324 6.1928 6.1928 6.6551 6.6551 6.7878 6.7878 7.6350 7.6350 8.2145 8.2145 8.6221 8.6221 8.6524 8.6524 10.4816 10.4816 11.4369 11.4369 11.7535 11.7535 11.9052 11.9052 k =-0.2659 1.0549 0.3135 ( 4065 PWs) bands (ev): 0.0609 0.0609 0.6924 0.6924 1.3544 1.3544 4.1502 4.1502 4.5748 4.5748 6.2264 6.2264 6.5875 6.5875 6.7697 6.7697 7.5688 7.5688 8.1154 8.1154 8.5555 8.5555 8.5783 8.5783 10.5404 10.5404 11.4299 11.4299 11.8138 11.8138 11.9384 11.9384 k =-0.2659 1.0549 0.3376 ( 4067 PWs) bands (ev): 0.0870 0.0870 0.7252 0.7252 1.3904 1.3904 4.0888 4.0888 4.6203 4.6203 6.2608 6.2608 6.5108 6.5108 6.7533 6.7533 7.5089 7.5089 8.0028 8.0028 8.4890 8.4890 8.5136 8.5136 10.5987 10.5987 11.4271 11.4271 11.8745 11.8745 11.9685 11.9685 k =-0.2659 1.0549 0.3617 ( 4073 PWs) bands (ev): 0.1150 0.1150 0.7603 0.7603 1.4289 1.4289 4.0239 4.0239 4.6686 4.6686 6.2951 6.2951 6.4259 6.4259 6.7389 6.7389 7.4553 7.4553 7.8804 7.8804 8.4230 8.4230 8.4559 8.4559 10.6566 10.6566 11.4287 11.4287 11.9348 11.9348 11.9942 11.9942 k =-0.2659 1.0549 0.3858 ( 4073 PWs) bands (ev): 0.1448 0.1448 0.7977 0.7977 1.4698 1.4698 3.9558 3.9558 4.7197 4.7197 6.3230 6.3230 6.3388 6.3388 6.7272 6.7272 7.4074 7.4074 7.7519 7.7519 8.3579 8.3579 8.4026 8.4026 10.7143 10.7143 11.4347 11.4347 11.9942 11.9942 12.0151 12.0151 k =-0.2659 1.0549 0.4099 ( 4067 PWs) bands (ev): 0.1765 0.1765 0.8372 0.8372 1.5131 1.5131 3.8849 3.8849 4.7733 4.7733 6.2337 6.2337 6.3601 6.3601 6.7187 6.7187 7.3646 7.3646 7.6206 7.6206 8.2941 8.2941 8.3520 8.3520 10.7720 10.7720 11.4454 11.4454 12.0278 12.0278 12.0549 12.0549 k =-0.2659 1.0549 0.4340 ( 4063 PWs) bands (ev): 0.2100 0.2100 0.8789 0.8789 1.5587 1.5587 3.8115 3.8115 4.8295 4.8295 6.1301 6.1301 6.3860 6.3860 6.7139 6.7139 7.3261 7.3261 7.4893 7.4893 8.2320 8.2320 8.3031 8.3031 10.8300 10.8300 11.4606 11.4606 12.0363 12.0363 12.1123 12.1123 k =-0.2659 1.0549 0.4582 ( 4070 PWs) bands (ev): 0.2454 0.2454 0.9226 0.9226 1.6066 1.6066 3.7358 3.7358 4.8878 4.8878 6.0226 6.0226 6.4054 6.4054 6.7127 6.7127 7.2906 7.2906 7.3613 7.3613 8.1718 8.1718 8.2553 8.2553 10.8885 10.8885 11.4803 11.4803 12.0382 12.0382 12.1686 12.1686 k =-0.2659 1.0549 0.4823 ( 4072 PWs) bands (ev): 0.2825 0.2825 0.9683 0.9683 1.6566 1.6566 3.6584 3.6584 4.9480 4.9480 5.9124 5.9124 6.4157 6.4157 6.7136 6.7136 7.2372 7.2372 7.2616 7.2616 8.1139 8.1139 8.2084 8.2084 10.9476 10.9476 11.5045 11.5045 12.0343 12.0343 12.2233 12.2233 k =-0.2659 1.0549 0.5064 ( 4068 PWs) bands (ev): 0.3215 0.3215 1.0159 1.0159 1.7087 1.7087 3.5793 3.5793 5.0096 5.0096 5.8009 5.8009 6.4147 6.4147 6.7118 6.7118 7.1328 7.1328 7.2296 7.2296 8.0586 8.0586 8.1624 8.1624 11.0077 11.0077 11.5330 11.5330 12.0251 12.0251 12.2762 12.2762 k =-0.2659 1.0549 0.5305 ( 4066 PWs) bands (ev): 0.3621 0.3621 1.0653 1.0653 1.7628 1.7628 3.4991 3.4991 5.0720 5.0720 5.6894 5.6894 6.3992 6.3992 6.6990 6.6990 7.0527 7.0527 7.2009 7.2009 8.0060 8.0060 8.1173 8.1173 11.0686 11.0686 11.5655 11.5655 12.0115 12.0115 12.3269 12.3269 k =-0.2659 1.0549 0.5546 ( 4064 PWs) bands (ev): 0.4046 0.4046 1.1164 1.1164 1.8188 1.8188 3.4180 3.4180 5.1332 5.1332 5.5804 5.5804 6.3645 6.3645 6.6696 6.6696 7.0087 7.0087 7.1736 7.1736 7.9565 7.9565 8.0733 8.0733 11.1307 11.1307 11.6020 11.6020 11.9946 11.9946 12.3754 12.3754 k =-0.2659 1.0549 0.5787 ( 4068 PWs) bands (ev): 0.4487 0.4487 1.1690 1.1690 1.8764 1.8764 3.3363 3.3363 5.1877 5.1877 5.4797 5.4797 6.3049 6.3049 6.6318 6.6318 6.9977 6.9977 7.1472 7.1472 7.9102 7.9102 8.0308 8.0308 11.1937 11.1937 11.6418 11.6418 11.9759 11.9759 12.4215 12.4215 k =-0.2659 1.0549 0.6028 ( 4070 PWs) bands (ev): 0.4945 0.4945 1.2230 1.2230 1.9356 1.9356 3.2544 3.2544 5.2132 5.2132 5.4103 5.4103 6.2200 6.2200 6.5987 6.5987 7.0065 7.0065 7.1217 7.1217 7.8674 7.8674 7.9902 7.9902 11.2579 11.2579 11.6842 11.6842 11.9570 11.9570 12.4653 12.4653 k =-0.2659 1.0549 0.6270 ( 4064 PWs) bands (ev): 0.5420 0.5420 1.2782 1.2782 1.9961 1.9961 3.1726 3.1726 5.1670 5.1670 5.4148 5.4148 6.1158 6.1158 6.5747 6.5747 7.0237 7.0237 7.0972 7.0972 7.8281 7.8281 7.9518 7.9518 11.3229 11.3229 11.7274 11.7274 11.9406 11.9406 12.5066 12.5066 k =-0.2659 1.0549 0.6511 ( 4074 PWs) bands (ev): 0.5911 0.5911 1.3342 1.3342 2.0577 2.0577 3.0914 3.0914 5.0764 5.0764 5.4667 5.4667 6.0000 6.0000 6.5578 6.5578 7.0404 7.0404 7.0762 7.0762 7.7925 7.7925 7.9161 7.9161 11.3888 11.3888 11.7673 11.7673 11.9318 11.9318 12.5455 12.5455 k =-0.2659 1.0549 0.6752 ( 4066 PWs) bands (ev): 0.6418 0.6418 1.3908 1.3908 2.1200 2.1200 3.0112 3.0112 4.9754 4.9754 5.5319 5.5319 5.8781 5.8781 6.5457 6.5457 7.0371 7.0371 7.0742 7.0742 7.7606 7.7606 7.8835 7.8835 11.4552 11.4552 11.7953 11.7953 11.9401 11.9401 12.5820 12.5820 k =-0.2659 1.0549 0.6993 ( 4069 PWs) bands (ev): 0.6940 0.6940 1.4474 1.4474 2.1826 2.1826 2.9324 2.9324 4.8732 4.8732 5.6013 5.6013 5.7538 5.7538 6.5367 6.5367 7.0162 7.0162 7.0868 7.0868 7.7326 7.7326 7.8545 7.8545 11.5217 11.5217 11.8049 11.8049 11.9727 11.9727 12.6162 12.6162 k =-0.2659 1.0549 0.7234 ( 4073 PWs) bands (ev): 0.7477 0.7477 1.5035 1.5035 2.2451 2.2451 2.8558 2.8558 4.7730 4.7730 5.6238 5.6238 5.6775 5.6775 6.5300 6.5300 6.9929 6.9929 7.0970 7.0970 7.7083 7.7083 7.8293 7.8293 11.5880 11.5880 11.8023 11.8023 12.0240 12.0240 12.6482 12.6482 k =-0.2659 1.0549 0.7475 ( 4078 PWs) bands (ev): 0.8029 0.8029 1.5582 1.5582 2.3069 2.3069 2.7821 2.7821 4.6763 4.6763 5.5011 5.5011 5.7476 5.7476 6.5248 6.5248 6.9696 6.9696 7.1017 7.1017 7.6878 7.6878 7.8080 7.8080 11.6533 11.6534 11.7966 11.7966 12.0856 12.0856 12.6779 12.6779 k =-0.2659 1.0549 0.7716 ( 4082 PWs) bands (ev): 0.8595 0.8595 1.6104 1.6104 2.3672 2.3672 2.7124 2.7124 4.5844 4.5844 5.3776 5.3776 5.8200 5.8200 6.5209 6.5209 6.9467 6.9467 7.1002 7.1002 7.6709 7.6709 7.7904 7.7904 11.7168 11.7168 11.7922 11.7922 12.1535 12.1535 12.7054 12.7054 k =-0.2659 1.0549 0.7958 ( 4064 PWs) bands (ev): 0.9174 0.9174 1.6587 1.6587 2.4251 2.4251 2.6481 2.6481 4.4986 4.4986 5.2559 5.2559 5.8921 5.8921 6.5180 6.5180 6.9246 6.9246 7.0923 7.0923 7.6575 7.6575 7.7759 7.7759 11.7756 11.7756 11.7930 11.7930 12.2257 12.2257 12.7308 12.7308 k =-0.2659 1.0549 0.8199 ( 4061 PWs) bands (ev): 0.9766 0.9766 1.7008 1.7008 2.4795 2.4795 2.5913 2.5913 4.4202 4.4202 5.1368 5.1368 5.9632 5.9632 6.5158 6.5158 6.9036 6.9036 7.0784 7.0784 7.6476 7.6476 7.7640 7.7640 11.7919 11.7919 11.8367 11.8367 12.3010 12.3010 12.7542 12.7542 k =-0.2659 1.0549 0.8440 ( 4059 PWs) bands (ev): 1.0368 1.0368 1.7341 1.7341 2.5285 2.5285 2.5447 2.5447 4.3509 4.3509 5.0209 5.0209 6.0328 6.0328 6.5141 6.5141 6.8840 6.8840 7.0592 7.0592 7.6409 7.6409 7.7538 7.7538 11.7997 11.7997 11.8880 11.8880 12.3785 12.3785 12.7757 12.7757 k =-0.2659 1.0549 0.8681 ( 4057 PWs) bands (ev): 1.0981 1.0981 1.7556 1.7556 2.5094 2.5094 2.5725 2.5725 4.2922 4.2922 4.9088 4.9088 6.1002 6.1002 6.5125 6.5125 6.8663 6.8663 7.0357 7.0357 7.6372 7.6372 7.7445 7.7445 11.8119 11.8119 11.9328 11.9328 12.4571 12.4571 12.7958 12.7958 k =-0.2659 1.0549 0.8922 ( 4064 PWs) bands (ev): 1.1603 1.1603 1.7624 1.7624 2.4899 2.4899 2.6077 2.6077 4.2462 4.2462 4.8011 4.8011 6.1649 6.1649 6.5107 6.5107 6.8507 6.8507 7.0090 7.0090 7.6363 7.6363 7.7356 7.7356 11.8285 11.8285 11.9691 11.9691 12.5355 12.5355 12.8145 12.8145 k =-0.2659 1.0549 0.9163 ( 4058 PWs) bands (ev): 1.2232 1.2232 1.7534 1.7534 2.4860 2.4860 2.6333 2.6333 4.2144 4.2144 4.6984 4.6984 6.2261 6.2261 6.5081 6.5081 6.8380 6.8380 6.9800 6.9800 7.6380 7.6380 7.7265 7.7265 11.8491 11.8491 11.9955 11.9955 12.6117 12.6117 12.8322 12.8322 k =-0.2659 1.0549 0.9404 ( 4066 PWs) bands (ev): 1.2864 1.2864 1.7292 1.7292 2.4963 2.4963 2.6482 2.6482 4.1985 4.1985 4.6018 4.6018 6.2830 6.2830 6.5039 6.5039 6.8286 6.8286 6.9502 6.9502 7.6420 7.6420 7.7170 7.7170 11.8729 11.8729 12.0111 12.0111 12.6829 12.6829 12.8485 12.8485 k =-0.2659 1.0549 0.9646 ( 4066 PWs) bands (ev): 1.3498 1.3498 1.6924 1.6924 2.5174 2.5174 2.6519 2.6519 4.1991 4.1991 4.5121 4.5121 6.3346 6.3346 6.4972 6.4972 6.8232 6.8232 6.9210 6.9210 7.6479 7.6479 7.7071 7.7071 11.8988 11.8988 12.0161 12.0161 12.7457 12.7457 12.8626 12.8626 k =-0.2659 1.0549 0.9887 ( 4072 PWs) bands (ev): 1.4129 1.4129 1.6461 1.6461 2.5450 2.5450 2.6448 2.6448 4.2164 4.2164 4.4305 4.4305 6.3799 6.3799 6.4866 6.4866 6.8224 6.8224 6.8945 6.8945 7.6553 7.6553 7.6969 7.6969 11.9256 11.9256 12.0112 12.0112 12.7956 12.7956 12.8732 12.8732 k =-0.2659 1.0549 1.0128 ( 4072 PWs) bands (ev): 1.4750 1.4750 1.5931 1.5931 2.5750 2.5750 2.6281 2.6281 4.2496 4.2496 4.3587 4.3587 6.4178 6.4178 6.4708 6.4708 6.8257 6.8257 6.8734 6.8734 7.6635 7.6635 7.6871 7.6871 11.9514 11.9514 11.9986 11.9986 12.8286 12.8286 12.8789 12.8789 k =-0.2659 1.0549 1.0369 ( 4070 PWs) bands (ev): 1.5333 1.5333 1.5377 1.5377 2.6017 2.6017 2.6061 2.6061 4.2927 4.2927 4.3026 4.3026 6.4457 6.4457 6.4506 6.4506 6.8288 6.8288 6.8641 6.8641 7.6691 7.6691 7.6810 7.6810 11.9686 11.9686 11.9857 11.9857 12.8405 12.8405 12.8803 12.8803 k =-0.2659 1.0549 1.0369 ( 4070 PWs) bands (ev): 1.5333 1.5333 1.5377 1.5377 2.6017 2.6017 2.6061 2.6061 4.2927 4.2927 4.3026 4.3026 6.4457 6.4457 6.4506 6.4506 6.8288 6.8288 6.8641 6.8641 7.6691 7.6691 7.6810 7.6810 11.9686 11.9686 11.9857 11.9857 12.8405 12.8405 12.8803 12.8803 k =-0.2717 1.0317 1.0369 ( 4074 PWs) bands (ev): 1.5294 1.5294 1.5344 1.5344 2.5735 2.5735 2.5796 2.5796 4.3197 4.3197 4.3273 4.3273 6.4768 6.4768 6.4798 6.4798 6.8311 6.8311 6.8650 6.8650 7.6598 7.6598 7.6737 7.6737 11.9571 11.9571 11.9741 11.9741 12.7894 12.7894 12.8347 12.8347 k =-0.2776 1.0085 1.0369 ( 4074 PWs) bands (ev): 1.5244 1.5244 1.5298 1.5298 2.5373 2.5373 2.5448 2.5448 4.3589 4.3589 4.3647 4.3647 6.5073 6.5073 6.5078 6.5078 6.8357 6.8357 6.8679 6.8679 7.6490 7.6490 7.6650 7.6650 11.9400 11.9400 11.9569 11.9569 12.7443 12.7443 12.7938 12.7938 k =-0.2834 0.9853 1.0369 ( 4066 PWs) bands (ev): 1.5183 1.5183 1.5241 1.5241 2.4943 2.4943 2.5031 2.5031 4.4093 4.4093 4.4134 4.4134 6.5345 6.5345 6.5367 6.5367 6.8429 6.8429 6.8730 6.8730 7.6365 7.6365 7.6544 7.6544 11.9204 11.9204 11.9371 11.9371 12.7042 12.7042 12.7570 12.7570 k =-0.2893 0.9621 1.0369 ( 4070 PWs) bands (ev): 1.5111 1.5111 1.5173 1.5173 2.4458 2.4458 2.4555 2.4555 4.4695 4.4695 4.4722 4.4722 6.5594 6.5594 6.5650 6.5650 6.8530 6.8530 6.8806 6.8806 7.6219 7.6219 7.6418 7.6418 11.9006 11.9006 11.9172 11.9172 12.6686 12.6686 12.7238 12.7238 k =-0.2951 0.9388 1.0369 ( 4078 PWs) bands (ev): 1.5029 1.5029 1.5094 1.5094 2.3931 2.3931 2.4034 2.4034 4.5381 4.5381 4.5398 4.5398 6.5825 6.5825 6.5918 6.5918 6.8663 6.8663 6.8910 6.8910 7.6051 7.6051 7.6269 7.6269 11.8827 11.8827 11.8990 11.8990 12.6371 12.6371 12.6941 12.6941 k =-0.3010 0.9156 1.0369 ( 4078 PWs) bands (ev): 1.4938 1.4938 1.5006 1.5006 2.3373 2.3373 2.3479 2.3479 4.6140 4.6140 4.6149 4.6149 6.6035 6.6035 6.6167 6.6167 6.8829 6.8829 6.9045 6.9045 7.5861 7.5861 7.6095 7.6095 11.8680 11.8680 11.8842 11.8842 12.6096 12.6096 12.6678 12.6678 k =-0.3069 0.8924 1.0369 ( 4062 PWs) bands (ev): 1.4838 1.4838 1.4907 1.4907 2.2794 2.2794 2.2902 2.2902 4.6961 4.6961 4.6964 4.6964 6.6224 6.6224 6.6396 6.6396 6.9027 6.9027 6.9213 6.9213 7.5648 7.5648 7.5899 7.5899 11.8576 11.8576 11.8737 11.8737 12.5858 12.5858 12.6449 12.6449 k =-0.3127 0.8692 1.0369 ( 4058 PWs) bands (ev): 1.4728 1.4728 1.4799 1.4799 2.2202 2.2202 2.2310 2.2310 4.7834 4.7834 4.7834 4.7834 6.6392 6.6392 6.6603 6.6603 6.9257 6.9257 6.9413 6.9413 7.5416 7.5416 7.5681 7.5681 11.8520 11.8520 11.8681 11.8681 12.5659 12.5659 12.6253 12.6253 k =-0.3186 0.8459 1.0369 ( 4054 PWs) bands (ev): 1.4609 1.4609 1.4680 1.4680 2.1607 2.1607 2.1712 2.1712 4.8750 4.8750 4.8752 4.8752 6.6541 6.6541 6.6786 6.6786 6.9514 6.9514 6.9645 6.9645 7.5168 7.5168 7.5446 7.5446 11.8515 11.8515 11.8676 11.8676 12.5497 12.5497 12.6091 12.6091 k =-0.3244 0.8227 1.0369 ( 4054 PWs) bands (ev): 1.4481 1.4481 1.4550 1.4550 2.1013 2.1013 2.1114 2.1114 4.9704 4.9704 4.9706 4.9706 6.6673 6.6673 6.6947 6.6947 6.9794 6.9794 6.9904 6.9904 7.4911 7.4911 7.5199 7.5199 11.8560 11.8560 11.8722 11.8722 12.5372 12.5372 12.5960 12.5960 k =-0.3303 0.7995 1.0369 ( 4062 PWs) bands (ev): 1.4342 1.4342 1.4409 1.4409 2.0428 2.0428 2.0523 2.0523 5.0689 5.0689 5.0690 5.0690 6.6789 6.6789 6.7087 6.7087 7.0090 7.0090 7.0183 7.0183 7.4656 7.4656 7.4950 7.4950 11.8654 11.8654 11.8816 11.8816 12.5280 12.5280 12.5851 12.5851 k =-0.3361 0.7763 1.0369 ( 4058 PWs) bands (ev): 1.4193 1.4193 1.4256 1.4256 1.9857 1.9857 1.9944 1.9944 5.1697 5.1697 5.1699 5.1699 6.6891 6.6891 6.7205 6.7205 7.0392 7.0392 7.0471 7.0471 7.4415 7.4415 7.4711 7.4711 11.8793 11.8793 11.8953 11.8953 12.5214 12.5214 12.5750 12.5750 k =-0.3420 0.7530 1.0369 ( 4058 PWs) bands (ev): 1.4032 1.4032 1.4090 1.4090 1.9303 1.9303 1.9381 1.9381 5.2722 5.2722 5.2727 5.2727 6.6980 6.6980 6.7304 6.7304 7.0686 7.0686 7.0753 7.0753 7.4211 7.4211 7.4500 7.4500 11.8971 11.8971 11.9128 11.9128 12.5154 12.5154 12.5621 12.5621 k =-0.3478 0.7298 1.0369 ( 4062 PWs) bands (ev): 1.3858 1.3858 1.3910 1.3910 1.8773 1.8773 1.8840 1.8840 5.3758 5.3758 5.3768 5.3768 6.7055 6.7055 6.7382 6.7382 7.0954 7.0954 7.1005 7.1005 7.4071 7.4071 7.4343 7.4343 11.9182 11.9182 11.9333 11.9333 12.5065 12.5065 12.5403 12.5403 k =-0.3537 0.7066 1.0369 ( 4066 PWs) bands (ev): 1.3670 1.3670 1.3713 1.3713 1.8269 1.8269 1.8324 1.8324 5.4798 5.4798 5.4813 5.4813 6.7115 6.7115 6.7437 6.7437 7.1170 7.1170 7.1200 7.1200 7.4034 7.4034 7.4273 7.4273 11.9419 11.9419 11.9561 11.9561 12.4883 12.4883 12.5031 12.5031 k =-0.3595 0.6834 1.0369 ( 4062 PWs) bands (ev): 1.3467 1.3467 1.3500 1.3500 1.7796 1.7796 1.7836 1.7836 5.5835 5.5835 5.5857 5.5857 6.7159 6.7159 6.7468 6.7468 7.1313 7.1313 7.1315 7.1315 7.4130 7.4130 7.4321 7.4321 11.9674 11.9674 11.9801 11.9801 12.4490 12.4490 12.4540 12.4540 k =-0.3654 0.6601 1.0369 ( 4058 PWs) bands (ev): 1.3247 1.3247 1.3269 1.3269 1.7356 1.7356 1.7381 1.7381 5.6861 5.6861 5.6889 5.6889 6.7186 6.7186 6.7472 6.7472 7.1353 7.1353 7.1374 7.1374 7.4367 7.4367 7.4505 7.4505 11.9936 11.9936 12.0043 12.0043 12.3831 12.3831 12.4029 12.4029 k =-0.3712 0.6369 1.0369 ( 4058 PWs) bands (ev): 1.3009 1.3009 1.3019 1.3019 1.6951 1.6951 1.6961 1.6961 5.7867 5.7867 5.7900 5.7900 6.7194 6.7194 6.7447 6.7447 7.1345 7.1345 7.1375 7.1375 7.4729 7.4729 7.4816 7.4816 12.0183 12.0183 12.0264 12.0264 12.3116 12.3116 12.3411 12.3411 k =-0.3771 0.6137 1.0369 ( 4054 PWs) bands (ev): 1.2753 1.2753 1.2755 1.2755 1.6577 1.6577 1.6582 1.6582 5.8839 5.8839 5.8876 5.8876 6.7186 6.7186 6.7394 6.7394 7.1327 7.1327 7.1349 7.1349 7.5188 7.5188 7.5232 7.5232 12.0356 12.0356 12.0412 12.0412 12.2433 12.2433 12.2787 12.2787 k =-0.3829 0.5905 1.0369 ( 4054 PWs) bands (ev): 1.2472 1.2472 1.2485 1.2485 1.6230 1.6230 1.6250 1.6250 5.9763 5.9763 5.9802 5.9802 6.7165 6.7165 6.7320 6.7320 7.1330 7.1330 7.1330 7.1330 7.5723 7.5723 7.5732 7.5732 12.0280 12.0280 12.0350 12.0350 12.1974 12.1974 12.2323 12.2323 k =-0.3888 0.5673 1.0369 ( 4054 PWs) bands (ev): 1.2178 1.2178 1.2202 1.2202 1.5918 1.5918 1.5951 1.5951 6.0620 6.0620 6.0656 6.0656 6.7141 6.7141 6.7236 6.7236 7.1343 7.1343 7.1375 7.1375 7.6298 7.6298 7.6320 7.6320 11.9763 11.9763 11.9919 11.9919 12.1936 12.1936 12.2200 12.2200 k =-0.3946 0.5440 1.0369 ( 4058 PWs) bands (ev): 1.1875 1.1875 1.1908 1.1908 1.5640 1.5640 1.5684 1.5684 6.1386 6.1386 6.1415 6.1415 6.7131 6.7131 6.7161 6.7161 7.1406 7.1406 7.1472 7.1472 7.6923 7.6923 7.6972 7.6972 11.8966 11.8966 11.9191 11.9191 12.2169 12.2169 12.2357 12.2357 k =-0.4005 0.5208 1.0369 ( 4050 PWs) bands (ev): 1.1569 1.1569 1.1609 1.1609 1.5393 1.5393 1.5446 1.5446 6.2033 6.2033 6.2048 6.2048 6.7119 6.7119 6.7155 6.7155 7.1532 7.1532 7.1629 7.1629 7.7601 7.7601 7.7675 7.7675 11.8054 11.8054 11.8318 11.8318 12.2510 12.2510 12.2648 12.2648 k =-0.4064 0.4976 1.0369 ( 4054 PWs) bands (ev): 1.1262 1.1262 1.1307 1.1307 1.5174 1.5174 1.5234 1.5234 6.2531 6.2531 6.2534 6.2534 6.7134 6.7134 6.7232 6.7232 7.1727 7.1727 7.1848 7.1848 7.8329 7.8329 7.8427 7.8427 11.7085 11.7085 11.7372 11.7372 12.2905 12.2905 12.3008 12.3008 k =-0.4122 0.4744 1.0369 ( 4054 PWs) bands (ev): 1.0959 1.0959 1.1007 1.1007 1.4979 1.4979 1.5044 1.5044 6.2851 6.2851 6.2873 6.2873 6.7221 6.7221 6.7368 6.7368 7.1995 7.1995 7.2129 7.2129 7.9105 7.9105 7.9226 7.9226 11.6080 11.6080 11.6382 11.6382 12.3336 12.3336 12.3412 12.3412 k =-0.4181 0.4511 1.0369 ( 4062 PWs) bands (ev): 1.0664 1.0664 1.0714 1.0714 1.4806 1.4806 1.4873 1.4873 6.3020 6.3020 6.3053 6.3053 6.7376 6.7376 6.7553 6.7553 7.2333 7.2333 7.2470 7.2470 7.9930 7.9930 8.0072 8.0072 11.5049 11.5049 11.5360 11.5360 12.3795 12.3795 12.3852 12.3852 k =-0.4239 0.4279 1.0369 ( 4058 PWs) bands (ev): 1.0379 1.0379 1.0430 1.0430 1.4652 1.4652 1.4720 1.4720 6.3065 6.3065 6.3102 6.3102 6.7576 6.7576 6.7763 6.7763 7.2734 7.2734 7.2864 7.2864 8.0802 8.0802 8.0964 8.0964 11.3996 11.3996 11.4313 11.4313 12.4280 12.4280 12.4322 12.4322 k =-0.4298 0.4047 1.0369 ( 4054 PWs) bands (ev): 1.0109 1.0109 1.0158 1.0158 1.4515 1.4515 1.4582 1.4582 6.3023 6.3023 6.3057 6.3057 6.7792 6.7792 6.7974 6.7974 7.3184 7.3184 7.3299 7.3299 8.1719 8.1719 8.1899 8.1899 11.2925 11.2925 11.3246 11.3246 12.4784 12.4784 12.4818 12.4818 k =-0.4356 0.3815 1.0369 ( 4046 PWs) bands (ev): 0.9854 0.9854 0.9902 0.9902 1.4394 1.4394 1.4459 1.4459 6.2924 6.2924 6.2953 6.2953 6.8001 6.8001 6.8169 6.8169 7.3664 7.3664 7.3760 7.3760 8.2678 8.2678 8.2874 8.2874 11.1841 11.1841 11.2163 11.2163 12.5300 12.5300 12.5336 12.5336 k =-0.4415 0.3582 1.0369 ( 4042 PWs) bands (ev): 0.9616 0.9616 0.9662 0.9662 1.4286 1.4286 1.4348 1.4348 6.2792 6.2792 6.2815 6.2815 6.8193 6.8193 6.8341 6.8341 7.4155 7.4155 7.4232 7.4232 8.3674 8.3674 8.3883 8.3883 11.0747 11.0747 11.1068 11.1068 12.5809 12.5809 12.5870 12.5870 k =-0.4473 0.3350 1.0369 ( 4042 PWs) bands (ev): 0.9398 0.9398 0.9440 0.9440 1.4191 1.4191 1.4249 1.4249 6.2644 6.2644 6.2661 6.2661 6.8360 6.8360 6.8488 6.8488 7.4641 7.4641 7.4699 7.4699 8.4702 8.4702 8.4921 8.4921 10.9649 10.9649 10.9966 10.9966 12.6233 12.6233 12.6379 12.6379 k =-0.4532 0.3118 1.0369 ( 4042 PWs) bands (ev): 0.9201 0.9201 0.9239 0.9239 1.4108 1.4108 1.4161 1.4161 6.2492 6.2492 6.2504 6.2504 6.8504 6.8504 6.8612 6.8612 7.5107 7.5107 7.5148 7.5148 8.5751 8.5751 8.5977 8.5977 10.8551 10.8551 10.8863 10.8863 12.6304 12.6304 12.6403 12.6403 k =-0.4590 0.2886 1.0369 ( 4034 PWs) bands (ev): 0.9025 0.9025 0.9059 0.9059 1.4036 1.4036 1.4084 1.4084 6.2345 6.2345 6.2353 6.2353 6.8626 6.8626 6.8714 6.8714 7.5540 7.5540 7.5568 7.5568 8.6810 8.6810 8.7041 8.7041 10.7463 10.7463 10.7767 10.7767 12.6045 12.6045 12.6055 12.6055 k =-0.4649 0.2654 1.0369 ( 4036 PWs) bands (ev): 0.8871 0.8871 0.8901 0.8901 1.3975 1.3975 1.4017 1.4017 6.2208 6.2208 6.2213 6.2213 6.8726 6.8726 6.8799 6.8799 7.5931 7.5931 7.5948 7.5948 8.7865 8.7865 8.8095 8.8095 10.6397 10.6397 10.6689 10.6689 12.5700 12.5700 12.5718 12.5718 k =-0.4707 0.2421 1.0369 ( 4040 PWs) bands (ev): 0.8740 0.8740 0.8766 0.8766 1.3924 1.3924 1.3960 1.3960 6.2087 6.2087 6.2090 6.2090 6.8809 6.8809 6.8866 6.8866 7.6272 7.6272 7.6283 7.6283 8.8896 8.8896 8.9118 8.9118 10.5371 10.5371 10.5645 10.5645 12.5372 12.5372 12.5399 12.5399 k =-0.4766 0.2189 1.0369 ( 4068 PWs) bands (ev): 0.8633 0.8633 0.8654 0.8654 1.3884 1.3884 1.3913 1.3913 6.1984 6.1984 6.1985 6.1985 6.8875 6.8875 6.8919 6.8919 7.6559 7.6559 7.6564 7.6564 8.9872 8.9872 9.0080 9.0080 10.4413 10.4413 10.4661 10.4661 12.5087 12.5087 12.5115 12.5115 k =-0.4824 0.1957 1.0369 ( 4068 PWs) bands (ev): 0.8550 0.8550 0.8565 0.8565 1.3853 1.3853 1.3875 1.3875 6.1902 6.1902 6.1902 6.1902 6.8926 6.8926 6.8957 6.8957 7.6786 7.6786 7.6788 7.6788 9.0756 9.0756 9.0936 9.0936 10.3564 10.3564 10.3775 10.3775 12.4856 12.4856 12.4879 12.4879 k =-0.4883 0.1725 1.0369 ( 4064 PWs) bands (ev): 0.8491 0.8491 0.8501 0.8501 1.3833 1.3833 1.3848 1.3848 6.1842 6.1842 6.1842 6.1842 6.8962 6.8962 6.8983 6.8983 7.6951 7.6951 7.6951 7.6951 9.1488 9.1488 9.1626 9.1626 10.2882 10.2882 10.3040 10.3040 12.4686 12.4686 12.4703 12.4703 k =-0.4941 0.1492 1.0369 ( 4068 PWs) bands (ev): 0.8457 0.8457 0.8462 0.8462 1.3822 1.3822 1.3830 1.3830 6.1805 6.1805 6.1805 6.1805 6.8986 6.8986 6.8996 6.8996 7.7050 7.7050 7.7050 7.7050 9.1995 9.1995 9.2071 9.2071 10.2444 10.2444 10.2530 10.2530 12.4584 12.4584 12.4593 12.4593 k =-0.5000 0.1260 1.0369 ( 4072 PWs) bands (ev): 0.8447 0.8447 0.8447 0.8447 1.3821 1.3821 1.3821 1.3821 6.1793 6.1793 6.1793 6.1793 6.8997 6.8997 6.8997 6.8997 7.7083 7.7083 7.7083 7.7083 9.2203 9.2203 9.2203 9.2203 10.2319 10.2319 10.2319 10.2319 12.4552 12.4552 12.4552 12.4552 k =-0.5000 0.1260 1.0369 ( 4072 PWs) bands (ev): 0.8447 0.8447 0.8447 0.8447 1.3821 1.3821 1.3821 1.3821 6.1793 6.1793 6.1793 6.1793 6.8997 6.8997 6.8997 6.8997 7.7083 7.7083 7.7083 7.7083 9.2203 9.2203 9.2203 9.2203 10.2319 10.2319 10.2319 10.2319 12.4552 12.4552 12.4552 12.4552 k =-0.5000 0.1260 1.0128 ( 4072 PWs) bands (ev): 0.7313 0.7313 0.9604 0.9604 1.2741 1.2741 1.4912 1.4912 6.0963 6.0963 6.2583 6.2583 6.8477 6.8477 6.9579 6.9579 7.6911 7.6911 7.7286 7.7286 9.1290 9.1290 9.3123 9.3123 10.1399 10.1399 10.3262 10.3262 12.4381 12.4381 12.4648 12.4648 k =-0.5000 0.1260 0.9887 ( 4074 PWs) bands (ev): 0.6202 0.6202 1.0781 1.0781 1.1675 1.1675 1.6012 1.6012 6.0118 6.0118 6.3286 6.3286 6.8063 6.8063 7.0199 7.0199 7.6769 7.6769 7.7519 7.7519 9.0386 9.0386 9.4050 9.4050 10.0503 10.0503 10.4226 10.4226 12.4147 12.4147 12.4648 12.4648 k =-0.5000 0.1260 0.9646 ( 4070 PWs) bands (ev): 0.5114 0.5114 1.0616 1.0616 1.1987 1.1987 1.7119 1.7119 5.9275 5.9275 6.3818 6.3818 6.7834 6.7834 7.0845 7.0845 7.6656 7.6656 7.7783 7.7783 8.9494 8.9494 9.4979 9.4979 9.9634 9.9634 10.5211 10.5211 12.3858 12.3858 12.4534 12.4534 k =-0.5000 0.1260 0.9404 ( 4082 PWs) bands (ev): 0.4050 0.4050 0.9578 0.9578 1.3209 1.3209 1.8231 1.8231 5.8442 5.8442 6.4070 6.4070 6.7897 6.7897 7.1510 7.1510 7.6572 7.6572 7.8079 7.8079 8.8614 8.8614 9.5908 9.5908 9.8795 9.8795 10.6216 10.6216 12.3508 12.3508 12.4290 12.4290 k =-0.5000 0.1260 0.9163 ( 4078 PWs) bands (ev): 0.3009 0.3009 0.8556 0.8556 1.4453 1.4453 1.9344 1.9344 5.7629 5.7629 6.4008 6.4008 6.8282 6.8282 7.2189 7.2189 7.6517 7.6517 7.8407 7.8407 8.7747 8.7747 9.6820 9.6820 9.8000 9.8000 10.7238 10.7238 12.3087 12.3087 12.3910 12.3910 k =-0.5000 0.1260 0.8922 ( 4068 PWs) bands (ev): 0.1992 0.1992 0.7550 0.7550 1.5718 1.5718 2.0456 2.0456 5.6841 5.6841 6.3718 6.3718 6.8897 6.8897 7.2878 7.2878 7.6489 7.6489 7.8766 7.8766 8.6895 8.6895 9.7122 9.7122 9.7846 9.7846 10.8278 10.8278 12.2572 12.2572 12.3399 12.3399 k =-0.5000 0.1260 0.8681 ( 4060 PWs) bands (ev): 0.1000 0.1000 0.6563 0.6563 1.7004 1.7004 2.1562 2.1562 5.6085 5.6085 6.3305 6.3305 6.9635 6.9635 7.3575 7.3575 7.6488 7.6488 7.9158 7.9158 8.6059 8.6059 9.6415 9.6415 9.8729 9.8729 10.9334 10.9334 12.1947 12.1947 12.2774 12.2774 k =-0.5000 0.1260 0.8440 ( 4056 PWs) bands (ev): 0.0032 0.0032 0.5595 0.5595 1.8310 1.8310 2.2659 2.2659 5.5368 5.5368 6.2831 6.2831 7.0427 7.0427 7.4278 7.4278 7.6514 7.6514 7.9582 7.9582 8.5240 8.5240 9.5710 9.5710 9.9638 9.9638 11.0405 11.0405 12.1206 12.1206 12.2055 12.2055 k =-0.5000 0.1260 0.8199 ( 4048 PWs) bands (ev): -0.0912 -0.0912 0.4647 0.4647 1.9636 1.9636 2.3740 2.3740 5.4695 5.4695 6.2328 6.2328 7.1236 7.1236 7.4982 7.4982 7.6565 7.6565 8.0039 8.0039 8.4438 8.4438 9.5042 9.5042 10.0540 10.0540 11.1489 11.1489 12.0371 12.0371 12.1262 12.1262 k =-0.5000 0.1260 0.7958 ( 4046 PWs) bands (ev): -0.1830 -0.1830 0.3719 0.3719 2.0980 2.0980 2.4800 2.4800 5.4074 5.4074 6.1813 6.1813 7.2036 7.2036 7.5685 7.5685 7.6642 7.6642 8.0527 8.0527 8.3655 8.3655 9.4419 9.4419 10.1428 10.1428 11.2585 11.2585 11.9469 11.9469 12.0417 12.0417 k =-0.5000 0.1260 0.7716 ( 4042 PWs) bands (ev): -0.2723 -0.2723 0.2812 0.2812 2.2343 2.2343 2.5831 2.5831 5.3514 5.3514 6.1296 6.1296 7.2812 7.2812 7.6377 7.6377 7.6753 7.6753 8.1048 8.1048 8.2892 8.2892 9.3847 9.3847 10.2298 10.2298 11.3691 11.3691 11.8529 11.8529 11.9540 11.9540 k =-0.5000 0.1260 0.7475 ( 4040 PWs) bands (ev): -0.3592 -0.3592 0.1928 0.1928 2.3723 2.3723 2.6825 2.6825 5.3022 5.3022 6.0782 6.0782 7.3550 7.3550 7.6828 7.6828 7.7121 7.7121 8.1594 8.1594 8.2156 8.2156 9.3331 9.3331 10.3147 10.3147 11.4800 11.4800 11.7577 11.7577 11.8652 11.8652 k =-0.5000 0.1260 0.7234 ( 4040 PWs) bands (ev): -0.4434 -0.4434 0.1066 0.1066 2.5120 2.5120 2.7773 2.7773 5.2609 5.2609 6.0276 6.0276 7.4235 7.4235 7.6986 7.6986 7.7796 7.7796 8.1410 8.1410 8.2203 8.2203 9.2878 9.2878 10.3969 10.3969 11.5888 11.5888 11.6640 11.6640 11.7780 11.7780 k =-0.5000 0.1260 0.6993 ( 4040 PWs) bands (ev): -0.5252 -0.5252 0.0227 0.0227 2.6533 2.6533 2.8663 2.8663 5.2286 5.2286 5.9779 5.9779 7.4858 7.4858 7.7150 7.7150 7.8472 7.8472 8.0713 8.0713 8.2818 8.2818 9.2493 9.2493 10.4763 10.4763 11.5671 11.5671 11.6661 11.6661 11.7290 11.7290 k =-0.5000 0.1260 0.6752 ( 4044 PWs) bands (ev): -0.6043 -0.6043 -0.0589 -0.0589 2.7961 2.7961 2.9485 2.9485 5.2065 5.2065 5.9294 5.9294 7.5406 7.5406 7.7329 7.7329 7.9135 7.9135 8.0035 8.0035 8.3470 8.3470 9.2183 9.2183 10.5524 10.5524 11.4766 11.4766 11.5957 11.5957 11.8264 11.8264 k =-0.5000 0.1260 0.6511 ( 4048 PWs) bands (ev): -0.6808 -0.6808 -0.1380 -0.1380 2.9401 2.9401 3.0228 3.0228 5.1955 5.1955 5.8823 5.8823 7.5871 7.5871 7.7521 7.7521 7.9378 7.9378 7.9784 7.9784 8.4155 8.4155 9.1950 9.1950 10.6249 10.6249 11.3887 11.3887 11.5153 11.5153 11.9379 11.9379 k =-0.5000 0.1260 0.6270 ( 4048 PWs) bands (ev): -0.7548 -0.7548 -0.2147 -0.2147 3.0817 3.0817 3.0915 3.0915 5.1969 5.1969 5.8368 5.8368 7.6245 7.6245 7.7711 7.7711 7.8765 7.8765 8.0404 8.0404 8.4873 8.4873 9.1796 9.1796 10.6935 10.6935 11.3045 11.3045 11.4382 11.4382 12.0492 12.0492 k =-0.5000 0.1260 0.6028 ( 4046 PWs) bands (ev): -0.8261 -0.8261 -0.2888 -0.2888 3.1426 3.1426 3.2323 3.2323 5.2113 5.2113 5.7929 5.7929 7.6526 7.6526 7.7799 7.7799 7.8291 7.8291 8.0996 8.0996 8.5623 8.5623 9.1717 9.1717 10.7580 10.7580 11.2247 11.2247 11.3662 11.3662 12.0940 12.0940 k =-0.5000 0.1260 0.5787 ( 4044 PWs) bands (ev): -0.8947 -0.8947 -0.3605 -0.3605 3.1877 3.1877 3.3793 3.3793 5.2392 5.2392 5.7510 5.7510 7.6713 7.6713 7.7420 7.7420 7.8319 7.8319 8.1555 8.1555 8.6405 8.6405 9.1707 9.1707 10.8181 10.8181 11.1498 11.1498 11.3002 11.3002 12.0519 12.0519 k =-0.5000 0.1260 0.5546 ( 4036 PWs) bands (ev): -0.9607 -0.9607 -0.4295 -0.4295 3.2222 3.2222 3.5270 3.5270 5.2807 5.2807 5.7112 5.7112 7.6790 7.6790 7.6903 7.6903 7.8542 7.8542 8.2074 8.2074 8.7219 8.7219 9.1753 9.1753 10.8735 10.8735 11.0805 11.0805 11.2410 11.2410 12.0099 12.0099 k =-0.5000 0.1260 0.5305 ( 4046 PWs) bands (ev): -1.0240 -1.0240 -0.4959 -0.4959 3.2467 3.2467 3.6749 3.6749 5.3351 5.3351 5.6738 5.6738 7.6332 7.6332 7.6841 7.6841 7.8798 7.8798 8.2547 8.2547 8.8064 8.8064 9.1840 9.1840 10.9230 10.9230 11.0182 11.0182 11.1892 11.1892 11.9694 11.9694 k =-0.5000 0.1260 0.5064 ( 4050 PWs) bands (ev): -1.0846 -1.0846 -0.5596 -0.5596 3.2618 3.2618 3.8226 3.8226 5.4017 5.4017 5.6392 5.6392 7.5811 7.5811 7.6789 7.6789 7.9068 7.9068 8.2968 8.2968 8.8939 8.8939 9.1949 9.1949 10.9441 10.9441 10.9856 10.9856 11.1456 11.1456 11.9308 11.9308 k =-0.5000 0.1260 0.4823 ( 4062 PWs) bands (ev): -1.1425 -1.1425 -0.6206 -0.6206 3.2687 3.2687 3.9696 3.9696 5.4791 5.4791 5.6079 5.6079 7.5309 7.5309 7.6680 7.6680 7.9347 7.9347 8.3333 8.3333 8.9844 8.9844 9.2062 9.2062 10.9003 10.9003 11.0194 11.0194 11.1107 11.1107 11.8941 11.8941 k =-0.5000 0.1260 0.4582 ( 4064 PWs) bands (ev): -1.1977 -1.1977 -0.6789 -0.6789 3.2686 3.2686 4.1150 4.1150 5.5617 5.5617 5.5851 5.5851 7.4830 7.4830 7.6524 7.6524 7.9633 7.9633 8.3635 8.3635 9.0776 9.0776 9.2162 9.2162 10.8552 10.8552 11.0549 11.0549 11.0863 11.0863 11.8594 11.8594 k =-0.5000 0.1260 0.4340 ( 4066 PWs) bands (ev): -1.2502 -1.2502 -0.7344 -0.7344 3.2628 3.2628 4.2579 4.2579 5.5552 5.5552 5.6641 5.6641 7.4373 7.4373 7.6334 7.6334 7.9922 7.9922 8.3873 8.3873 9.1719 9.1719 9.2245 9.2245 10.8153 10.8153 11.0633 11.0633 11.0947 11.0947 11.8268 11.8268 k =-0.5000 0.1260 0.4099 ( 4062 PWs) bands (ev): -1.2999 -1.2999 -0.7871 -0.7871 3.2523 3.2523 4.3967 4.3967 5.5384 5.5384 5.7663 5.7663 7.3940 7.3940 7.6119 7.6119 8.0213 8.0213 8.4042 8.4042 9.2193 9.2193 9.2777 9.2777 10.7808 10.7808 11.0565 11.0565 11.1236 11.1236 11.7963 11.7963 k =-0.5000 0.1260 0.3858 ( 4062 PWs) bands (ev): -1.3468 -1.3468 -0.8369 -0.8369 3.2384 3.2384 4.5293 4.5293 5.5292 5.5292 5.8744 5.8744 7.3531 7.3531 7.5888 7.5888 8.0503 8.0503 8.4142 8.4142 9.2166 9.2166 9.3779 9.3779 10.7512 10.7512 11.0572 11.0572 11.1503 11.1503 11.7678 11.7678 k =-0.5000 0.1260 0.3617 ( 4058 PWs) bands (ev): -1.3910 -1.3910 -0.8839 -0.8839 3.2221 3.2221 4.6526 4.6526 5.5305 5.5305 5.9870 5.9870 7.3146 7.3146 7.5649 7.5649 8.0789 8.0789 8.4172 8.4172 9.2056 9.2056 9.4821 9.4821 10.7256 10.7256 11.0659 11.0659 11.1739 11.1739 11.7415 11.7415 k =-0.5000 0.1260 0.3376 ( 4054 PWs) bands (ev): -1.4323 -1.4323 -0.9280 -0.9280 3.2040 3.2040 4.7623 4.7623 5.5462 5.5462 6.1029 6.1029 7.2785 7.2785 7.5409 7.5409 8.1070 8.1070 8.4134 8.4134 9.1872 9.1872 9.5891 9.5891 10.7031 10.7031 11.0823 11.0823 11.1945 11.1945 11.7173 11.7173 k =-0.5000 0.1260 0.3135 ( 4062 PWs) bands (ev): -1.4709 -1.4709 -0.9691 -0.9691 3.1850 3.1850 4.8539 4.8539 5.5806 5.5806 6.2210 6.2210 7.2448 7.2448 7.5174 7.5174 8.1344 8.1344 8.4031 8.4031 9.1614 9.1614 9.6984 9.6984 10.6823 10.6823 11.1052 11.1052 11.2123 11.2123 11.6952 11.6952 k =-0.5000 0.1260 0.2894 ( 4064 PWs) bands (ev): -1.5067 -1.5067 -1.0074 -1.0074 3.1657 3.1657 4.9237 4.9237 5.6366 5.6366 6.3406 6.3406 7.2136 7.2136 7.4950 7.4950 8.1608 8.1608 8.3865 8.3865 9.1284 9.1284 9.8097 9.8097 10.6622 10.6622 11.1339 11.1339 11.2277 11.2277 11.6751 11.6751 k =-0.5000 0.1260 0.2653 ( 4060 PWs) bands (ev): -1.5396 -1.5396 -1.0426 -1.0426 3.1466 3.1466 4.9718 4.9718 5.7135 5.7135 6.4605 6.4605 7.1848 7.1848 7.4741 7.4741 8.1860 8.1860 8.3641 8.3641 9.0886 9.0886 9.9229 9.9229 10.6418 10.6418 11.1668 11.1668 11.2411 11.2411 11.6571 11.6571 k =-0.5000 0.1260 0.2411 ( 4060 PWs) bands (ev): -1.5697 -1.5697 -1.0748 -1.0748 3.1280 3.1280 5.0017 5.0017 5.8070 5.8070 6.5801 6.5801 7.1585 7.1585 7.4552 7.4552 8.2098 8.2098 8.3361 8.3361 9.0425 9.0425 10.0373 10.0373 10.6206 10.6206 11.2020 11.2020 11.2533 11.2533 11.6410 11.6410 k =-0.5000 0.1260 0.2170 ( 4052 PWs) bands (ev): -1.5970 -1.5970 -1.1041 -1.1041 3.1103 3.1103 5.0185 5.0185 5.9109 5.9109 6.6984 6.6984 7.1347 7.1347 7.4387 7.4387 8.2320 8.2320 8.3030 8.3030 8.9909 8.9909 10.1527 10.1527 10.5984 10.5984 11.2346 11.2346 11.2682 11.2682 11.6268 11.6268 k =-0.5000 0.1260 0.1929 ( 4054 PWs) bands (ev): -1.6214 -1.6214 -1.1303 -1.1303 3.0939 3.0939 5.0267 5.0267 6.0194 6.0194 6.8146 6.8146 7.1134 7.1134 7.4250 7.4250 8.2517 8.2517 8.2658 8.2658 8.9347 8.9347 10.2682 10.2682 10.5754 10.5754 11.2535 11.2535 11.2956 11.2956 11.6144 11.6144 k =-0.5000 0.1260 0.1688 ( 4046 PWs) bands (ev): -1.6429 -1.6429 -1.1534 -1.1534 3.0789 3.0789 5.0296 5.0296 6.1274 6.1274 6.9277 6.9277 7.0946 7.0946 7.4146 7.4146 8.2223 8.2223 8.2714 8.2714 8.8753 8.8753 10.3830 10.3830 10.5522 10.5522 11.2609 11.2609 11.3320 11.3320 11.6039 11.6039 k =-0.5000 0.1260 0.1447 ( 4050 PWs) bands (ev): -1.6617 -1.6617 -1.1735 -1.1735 3.0656 3.0656 5.0294 5.0294 6.2309 6.2309 7.0366 7.0366 7.0784 7.0784 7.4076 7.4076 8.1763 8.1763 8.2876 8.2876 8.8143 8.8143 10.4952 10.4952 10.5303 10.5303 11.2636 11.2636 11.3691 11.3691 11.5951 11.5951 k =-0.5000 0.1260 0.1206 ( 4046 PWs) bands (ev): -1.6775 -1.6775 -1.1906 -1.1906 3.0541 3.0541 5.0277 5.0277 6.3260 6.3260 7.0643 7.0643 7.1406 7.1406 7.4042 7.4042 8.1271 8.1271 8.3017 8.3017 8.7539 8.7539 10.5076 10.5076 10.6059 10.6059 11.2631 11.2631 11.4038 11.4038 11.5879 11.5879 k =-0.5000 0.1260 0.0965 ( 4044 PWs) bands (ev): -1.6904 -1.6904 -1.2045 -1.2045 3.0445 3.0445 5.0254 5.0254 6.4094 6.4094 7.0530 7.0530 7.2371 7.2371 7.4042 7.4042 8.0760 8.0760 8.3134 8.3134 8.6970 8.6970 10.4890 10.4890 10.7088 10.7088 11.2593 11.2593 11.4344 11.4344 11.5825 11.5825 k =-0.5000 0.1260 0.0723 ( 4052 PWs) bands (ev): -1.7005 -1.7005 -1.2154 -1.2154 3.0369 3.0369 5.0231 5.0231 6.4778 6.4778 7.0442 7.0442 7.3237 7.3237 7.4069 7.4069 8.0252 8.0252 8.3227 8.3227 8.6468 8.6468 10.4735 10.4735 10.8020 10.8020 11.2522 11.2522 11.4595 11.4595 11.5786 11.5786 k =-0.5000 0.1260 0.0482 ( 4060 PWs) bands (ev): -1.7077 -1.7077 -1.2231 -1.2231 3.0315 3.0315 5.0212 5.0212 6.5287 6.5287 7.0379 7.0379 7.3958 7.3958 7.4110 7.4110 7.9790 7.9790 8.3293 8.3293 8.6070 8.6070 10.4619 10.4619 10.8798 10.8798 11.2422 11.2422 11.4780 11.4780 11.5763 11.5763 k =-0.5000 0.1260 0.0241 ( 4052 PWs) bands (ev): -1.7121 -1.7121 -1.2278 -1.2278 3.0282 3.0282 5.0200 5.0200 6.5600 6.5600 7.0341 7.0341 7.4142 7.4142 7.4464 7.4464 7.9444 7.9444 8.3334 8.3334 8.5814 8.5814 10.4548 10.4548 10.9340 10.9340 11.2320 11.2320 11.4892 11.4892 11.5751 11.5751 k =-0.5000 0.1260-0.0000 ( 4052 PWs) bands (ev): -1.7135 -1.7135 -1.2294 -1.2294 3.0271 3.0271 5.0196 5.0196 6.5705 6.5705 7.0329 7.0329 7.4156 7.4156 7.4649 7.4649 7.9311 7.9311 8.3347 8.3347 8.5725 8.5725 10.4523 10.4523 10.9539 10.9539 11.2273 11.2273 11.4929 11.4929 11.5748 11.5748 k = 0.0000 0.0000 1.0369 ( 4060 PWs) bands (ev): 0.5650 0.5650 0.5650 0.5650 1.9383 1.9383 1.9383 1.9383 4.9389 4.9389 4.9389 4.9389 7.5216 7.5216 7.5216 7.5216 8.0657 8.0657 8.0657 8.0657 9.9360 9.9360 9.9360 9.9360 10.4847 10.4847 10.4847 10.4847 11.8392 11.8392 11.8392 11.8392 k =-0.0227 0.0057 1.0369 ( 4064 PWs) bands (ev): 0.5659 0.5659 0.5659 0.5659 1.9357 1.9357 1.9357 1.9357 4.9434 4.9434 4.9434 4.9434 7.5223 7.5223 7.5223 7.5223 8.0621 8.0621 8.0621 8.0621 9.9312 9.9312 9.9312 9.9312 10.4822 10.4822 10.4822 10.4822 11.8458 11.8458 11.8458 11.8458 k =-0.0455 0.0115 1.0369 ( 4062 PWs) bands (ev): 0.5687 0.5687 0.5687 0.5687 1.9279 1.9279 1.9279 1.9279 4.9567 4.9567 4.9567 4.9567 7.5247 7.5247 7.5247 7.5247 8.0511 8.0511 8.0511 8.0511 9.9170 9.9170 9.9170 9.9170 10.4748 10.4748 10.4748 10.4748 11.8656 11.8656 11.8656 11.8656 k =-0.0682 0.0172 1.0369 ( 4062 PWs) bands (ev): 0.5733 0.5733 0.5733 0.5733 1.9151 1.9151 1.9151 1.9151 4.9787 4.9787 4.9787 4.9787 7.5285 7.5285 7.5285 7.5285 8.0330 8.0330 8.0330 8.0330 9.8942 9.8942 9.8942 9.8942 10.4630 10.4630 10.4630 10.4630 11.8977 11.8977 11.8977 11.8977 k =-0.0909 0.0229 1.0369 ( 4062 PWs) bands (ev): 0.5798 0.5798 0.5798 0.5798 1.8976 1.8976 1.8976 1.8976 5.0090 5.0090 5.0090 5.0090 7.5339 7.5339 7.5339 7.5339 8.0077 8.0077 8.0077 8.0077 9.8637 9.8637 9.8637 9.8637 10.4476 10.4476 10.4476 10.4476 11.9410 11.9410 11.9410 11.9410 k =-0.1136 0.0286 1.0369 ( 4066 PWs) bands (ev): 0.5881 0.5881 0.5881 0.5881 1.8758 1.8758 1.8758 1.8758 5.0473 5.0473 5.0473 5.0473 7.5406 7.5406 7.5406 7.5406 7.9753 7.9753 7.9753 7.9753 9.8268 9.8268 9.8268 9.8268 10.4295 10.4295 10.4295 10.4295 11.9943 11.9943 11.9943 11.9943 k =-0.1364 0.0344 1.0369 ( 4066 PWs) bands (ev): 0.5981 0.5981 0.5981 0.5981 1.8501 1.8501 1.8501 1.8501 5.0930 5.0930 5.0930 5.0930 7.5487 7.5487 7.5487 7.5487 7.9360 7.9360 7.9360 7.9360 9.7849 9.7849 9.7849 9.7849 10.4095 10.4095 10.4095 10.4095 12.0560 12.0560 12.0560 12.0560 k =-0.1591 0.0401 1.0369 ( 4066 PWs) bands (ev): 0.6098 0.6098 0.6098 0.6098 1.8210 1.8210 1.8210 1.8210 5.1457 5.1457 5.1457 5.1457 7.5581 7.5581 7.5581 7.5581 7.8901 7.8901 7.8901 7.8901 9.7392 9.7392 9.7392 9.7392 10.3887 10.3887 10.3887 10.3887 12.1247 12.1247 12.1247 12.1247 k =-0.1818 0.0458 1.0369 ( 4060 PWs) bands (ev): 0.6231 0.6231 0.6231 0.6231 1.7890 1.7890 1.7890 1.7890 5.2048 5.2048 5.2048 5.2048 7.5685 7.5685 7.5685 7.5685 7.8377 7.8377 7.8377 7.8377 9.6910 9.6910 9.6910 9.6910 10.3679 10.3679 10.3679 10.3679 12.1990 12.1990 12.1990 12.1990 k =-0.2045 0.0516 1.0369 ( 4056 PWs) bands (ev): 0.6380 0.6380 0.6380 0.6380 1.7547 1.7547 1.7547 1.7547 5.2696 5.2696 5.2696 5.2696 7.5799 7.5799 7.5799 7.5799 7.7793 7.7793 7.7793 7.7793 9.6414 9.6414 9.6414 9.6414 10.3477 10.3477 10.3477 10.3477 12.2774 12.2774 12.2774 12.2774 k =-0.2273 0.0573 1.0369 ( 4064 PWs) bands (ev): 0.6543 0.6543 0.6543 0.6543 1.7187 1.7187 1.7187 1.7187 5.3395 5.3395 5.3395 5.3395 7.5920 7.5920 7.5920 7.5920 7.7153 7.7153 7.7153 7.7153 9.5914 9.5914 9.5914 9.5914 10.3287 10.3287 10.3287 10.3287 12.3583 12.3583 12.3583 12.3583 k =-0.2500 0.0630 1.0369 ( 4068 PWs) bands (ev): 0.6718 0.6718 0.6718 0.6718 1.6814 1.6814 1.6814 1.6814 5.4139 5.4139 5.4139 5.4139 7.6042 7.6042 7.6042 7.6042 7.6468 7.6468 7.6468 7.6468 9.5419 9.5419 9.5419 9.5419 10.3113 10.3113 10.3113 10.3113 12.4381 12.4381 12.4381 12.4381 k =-0.2727 0.0687 1.0369 ( 4076 PWs) bands (ev): 0.6905 0.6905 0.6905 0.6905 1.6435 1.6435 1.6435 1.6435 5.4921 5.4921 5.4921 5.4921 7.5711 7.5711 7.5711 7.5711 7.6194 7.6194 7.6194 7.6194 9.4936 9.4936 9.4936 9.4936 10.2956 10.2956 10.2956 10.2956 12.4759 12.4759 12.4759 12.4759 k =-0.2955 0.0745 1.0369 ( 4076 PWs) bands (ev): 0.7101 0.7101 0.7101 0.7101 1.6056 1.6056 1.6056 1.6056 5.5733 5.5733 5.5733 5.5733 7.4943 7.4943 7.4943 7.4943 7.6322 7.6322 7.6322 7.6322 9.4475 9.4475 9.4475 9.4475 10.2819 10.2819 10.2819 10.2819 12.4815 12.4815 12.4815 12.4815 k =-0.3182 0.0802 1.0369 ( 4078 PWs) bands (ev): 0.7302 0.7302 0.7302 0.7302 1.5682 1.5682 1.5682 1.5682 5.6568 5.6568 5.6568 5.6568 7.4140 7.4140 7.4140 7.4140 7.6452 7.6452 7.6452 7.6452 9.4040 9.4040 9.4040 9.4040 10.2701 10.2701 10.2701 10.2701 12.4824 12.4824 12.4824 12.4824 k =-0.3409 0.0859 1.0369 ( 4076 PWs) bands (ev): 0.7505 0.7505 0.7505 0.7505 1.5320 1.5320 1.5320 1.5320 5.7416 5.7416 5.7416 5.7416 7.3317 7.3317 7.3317 7.3317 7.6579 7.6579 7.6579 7.6579 9.3639 9.3639 9.3639 9.3639 10.2602 10.2602 10.2602 10.2602 12.4805 12.4805 12.4805 12.4805 k =-0.3636 0.0916 1.0369 ( 4074 PWs) bands (ev): 0.7706 0.7706 0.7706 0.7706 1.4977 1.4977 1.4977 1.4977 5.8265 5.8265 5.8265 5.8265 7.2486 7.2486 7.2486 7.2486 7.6699 7.6699 7.6699 7.6699 9.3278 9.3278 9.3278 9.3278 10.2520 10.2520 10.2520 10.2520 12.4767 12.4767 12.4767 12.4767 k =-0.3864 0.0974 1.0369 ( 4078 PWs) bands (ev): 0.7899 0.7899 0.7899 0.7899 1.4661 1.4661 1.4661 1.4661 5.9100 5.9100 5.9100 5.9100 7.1666 7.1666 7.1666 7.1666 7.6808 7.6808 7.6808 7.6808 9.2961 9.2961 9.2961 9.2961 10.2454 10.2454 10.2454 10.2454 12.4719 12.4719 12.4719 12.4719 k =-0.4091 0.1031 1.0369 ( 4068 PWs) bands (ev): 0.8075 0.8075 0.8075 0.8075 1.4381 1.4381 1.4381 1.4381 5.9897 5.9897 5.9897 5.9897 7.0879 7.0879 7.0879 7.0879 7.6902 7.6902 7.6902 7.6902 9.2695 9.2695 9.2695 9.2695 10.2403 10.2403 10.2403 10.2403 12.4668 12.4668 12.4668 12.4668 k =-0.4318 0.1088 1.0369 ( 4072 PWs) bands (ev): 0.8227 0.8227 0.8227 0.8227 1.4148 1.4148 1.4148 1.4148 6.0624 6.0624 6.0624 6.0624 7.0159 7.0159 7.0159 7.0159 7.6979 7.6979 7.6979 7.6979 9.2482 9.2482 9.2482 9.2482 10.2365 10.2365 10.2365 10.2365 12.4622 12.4622 12.4622 12.4622 k =-0.4545 0.1146 1.0369 ( 4076 PWs) bands (ev): 0.8346 0.8346 0.8346 0.8346 1.3970 1.3970 1.3970 1.3970 6.1230 6.1230 6.1230 6.1230 6.9558 6.9558 6.9558 6.9558 7.7036 7.7036 7.7036 7.7036 9.2328 9.2328 9.2328 9.2328 10.2339 10.2339 10.2339 10.2339 12.4585 12.4585 12.4585 12.4585 k =-0.4773 0.1203 1.0369 ( 4072 PWs) bands (ev): 0.8421 0.8421 0.8421 0.8421 1.3859 1.3859 1.3859 1.3859 6.1644 6.1644 6.1644 6.1644 6.9146 6.9146 6.9146 6.9146 7.7071 7.7071 7.7071 7.7071 9.2234 9.2234 9.2234 9.2234 10.2324 10.2324 10.2324 10.2324 12.4561 12.4561 12.4561 12.4561 k =-0.5000 0.1260 1.0369 ( 4072 PWs) bands (ev): 0.8447 0.8447 0.8447 0.8447 1.3821 1.3821 1.3821 1.3821 6.1793 6.1793 6.1793 6.1793 6.8997 6.8997 6.8997 6.8997 7.7083 7.7083 7.7083 7.7083 9.2203 9.2203 9.2203 9.2203 10.2319 10.2319 10.2319 10.2319 12.4552 12.4552 12.4552 12.4552 Writing output data file ZrSi2.save init_run : 0.15s CPU 0.31s WALL ( 1 calls) electrons : 207.55s CPU 211.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 207.55s CPU 211.98s 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 : 0.05s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 420 calls) cegterg : 187.53s CPU 189.97s WALL ( 883 calls) Called by sum_band: Called by *egterg: h_psi : 126.48s CPU 128.40s WALL ( 15041 calls) s_psi : 6.98s CPU 6.88s WALL ( 15041 calls) g_psi : 0.33s CPU 0.29s WALL ( 13738 calls) cdiaghg : 53.72s CPU 54.86s WALL ( 14158 calls) cegterg:over : 5.28s CPU 5.15s WALL ( 13738 calls) cegterg:upda : 4.92s CPU 4.86s WALL ( 13738 calls) cegterg:last : 2.85s CPU 2.85s WALL ( 2560 calls) cdiaghg:chol : 3.04s CPU 3.05s WALL ( 14158 calls) cdiaghg:inve : 1.40s CPU 1.37s WALL ( 14158 calls) cdiaghg:para : 3.04s CPU 3.18s WALL ( 28316 calls) Called by h_psi: h_psi:vloc : 108.94s CPU 110.66s WALL ( 15041 calls) h_psi:vnl : 17.28s CPU 17.51s WALL ( 15041 calls) add_vuspsi : 8.81s CPU 8.80s WALL ( 15041 calls) General routines calbec : 8.42s CPU 8.68s WALL ( 15041 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 102.51s CPU 104.20s WALL ( 980864 calls) davcio : 0.17s CPU 0.18s WALL ( 840 calls) Parallel routines fft_scatter : 28.39s CPU 28.91s WALL ( 980879 calls) PWSCF : 3m40.40s CPU 4m53.20s WALL This run was terminated on: 21:21: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=