Program PWSCF v.5.1.1 starts on 23Jul2015 at 17: 5:50 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./LaSi.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 1366 1366 206 Max 37 37 11 1369 1369 211 Sum 1755 1755 501 65647 65647 9975 bravais-lattice index = 14 lattice parameter (alat) = 13.4480 a.u. unit-cell volume = 1374.7197 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 13.447954 celldm(2)= 1.000000 celldm(3)= 0.930941 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.794558 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.794558 0.607189 0.000000 ) a(3) = ( 0.000000 0.000000 0.930941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.308585 -0.000000 ) b(2) = ( 0.000000 1.646935 -0.000000 ) b(3) = ( 0.000000 0.000000 1.074182 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential La 3.00 138.90550 La( 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 ) ( -0.4654703 ) 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 ) ( 0.4654703 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0071441 0.0211146 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0142882 0.0422291 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0214323 0.0633437 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0285764 0.0844582 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0357205 0.1055727 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0428646 0.1266873 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0500087 0.1478019 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0571529 0.1689164 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0642970 0.1900310 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0714411 0.2111455 -0.0000000), wk = 0.0031056 k( 12) = ( 0.0785852 0.2322601 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0857293 0.2533746 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0928734 0.2744892 -0.0000000), wk = 0.0031056 k( 15) = ( 0.1000175 0.2956037 -0.0000000), wk = 0.0031056 k( 16) = ( 0.1071616 0.3167183 -0.0000000), wk = 0.0031056 k( 17) = ( 0.1143057 0.3378328 -0.0000000), wk = 0.0031056 k( 18) = ( 0.1214498 0.3589474 -0.0000000), wk = 0.0031056 k( 19) = ( 0.1285939 0.3800619 -0.0000000), wk = 0.0031056 k( 20) = ( 0.1357380 0.4011765 -0.0000000), wk = 0.0031056 k( 21) = ( 0.1428821 0.4222910 -0.0000000), wk = 0.0031056 k( 22) = ( 0.1500262 0.4434056 -0.0000000), wk = 0.0031056 k( 23) = ( 0.1571703 0.4645201 -0.0000000), wk = 0.0031056 k( 24) = ( 0.1643145 0.4856347 -0.0000000), wk = 0.0031056 k( 25) = ( 0.1714586 0.5067492 -0.0000000), wk = 0.0031056 k( 26) = ( 0.1786027 0.5278638 -0.0000000), wk = 0.0031056 k( 27) = ( 0.1857468 0.5489783 -0.0000000), wk = 0.0031056 k( 28) = ( 0.1928909 0.5700929 -0.0000000), wk = 0.0031056 k( 29) = ( 0.2000350 0.5912074 -0.0000000), wk = 0.0031056 k( 30) = ( 0.2071791 0.6123220 -0.0000000), wk = 0.0031056 k( 31) = ( 0.2143232 0.6334365 -0.0000000), wk = 0.0031056 k( 32) = ( 0.2214673 0.6545511 -0.0000000), wk = 0.0031056 k( 33) = ( 0.2286114 0.6756656 -0.0000000), wk = 0.0031056 k( 34) = ( 0.2357555 0.6967802 -0.0000000), wk = 0.0031056 k( 35) = ( 0.2428996 0.7178947 -0.0000000), wk = 0.0031056 k( 36) = ( 0.2500437 0.7390093 -0.0000000), wk = 0.0031056 k( 37) = ( 0.2571878 0.7601238 -0.0000000), wk = 0.0031056 k( 38) = ( 0.2643320 0.7812384 -0.0000000), wk = 0.0031056 k( 39) = ( 0.2714761 0.8023529 -0.0000000), wk = 0.0031056 k( 40) = ( 0.2786202 0.8234675 -0.0000000), wk = 0.0031056 k( 41) = ( 0.2786202 0.8234675 -0.0000000), wk = 0.0031056 k( 42) = ( 0.2571878 0.8234675 -0.0000000), wk = 0.0031056 k( 43) = ( 0.2357555 0.8234675 -0.0000000), wk = 0.0031056 k( 44) = ( 0.2143232 0.8234675 -0.0000000), wk = 0.0031056 k( 45) = ( 0.1928909 0.8234675 -0.0000000), wk = 0.0031056 k( 46) = ( 0.1714586 0.8234675 -0.0000000), wk = 0.0031056 k( 47) = ( 0.1500262 0.8234675 -0.0000000), wk = 0.0031056 k( 48) = ( 0.1285939 0.8234675 -0.0000000), wk = 0.0031056 k( 49) = ( 0.1071616 0.8234675 -0.0000000), wk = 0.0031056 k( 50) = ( 0.0857293 0.8234675 -0.0000000), wk = 0.0031056 k( 51) = ( 0.0642970 0.8234675 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0428646 0.8234675 -0.0000000), wk = 0.0031056 k( 53) = ( 0.0214323 0.8234675 -0.0000000), wk = 0.0031056 k( 54) = ( 0.0000000 0.8234675 -0.0000000), wk = 0.0031056 k( 55) = ( 0.0000000 0.8234675 -0.0000000), wk = 0.0031056 k( 56) = ( 0.0000000 0.8234675 0.0223788), wk = 0.0031056 k( 57) = ( 0.0000000 0.8234675 0.0447576), wk = 0.0031056 k( 58) = ( 0.0000000 0.8234675 0.0671364), wk = 0.0031056 k( 59) = ( 0.0000000 0.8234675 0.0895152), wk = 0.0031056 k( 60) = ( 0.0000000 0.8234675 0.1118940), wk = 0.0031056 k( 61) = ( 0.0000000 0.8234675 0.1342728), wk = 0.0031056 k( 62) = ( 0.0000000 0.8234675 0.1566516), wk = 0.0031056 k( 63) = ( 0.0000000 0.8234675 0.1790304), wk = 0.0031056 k( 64) = ( 0.0000000 0.8234675 0.2014092), wk = 0.0031056 k( 65) = ( 0.0000000 0.8234675 0.2237880), wk = 0.0031056 k( 66) = ( 0.0000000 0.8234675 0.2461668), wk = 0.0031056 k( 67) = ( 0.0000000 0.8234675 0.2685456), wk = 0.0031056 k( 68) = ( 0.0000000 0.8234675 0.2909244), wk = 0.0031056 k( 69) = ( 0.0000000 0.8234675 0.3133032), wk = 0.0031056 k( 70) = ( 0.0000000 0.8234675 0.3356820), wk = 0.0031056 k( 71) = ( 0.0000000 0.8234675 0.3580608), wk = 0.0031056 k( 72) = ( 0.0000000 0.8234675 0.3804396), wk = 0.0031056 k( 73) = ( 0.0000000 0.8234675 0.4028184), wk = 0.0031056 k( 74) = ( 0.0000000 0.8234675 0.4251972), wk = 0.0031056 k( 75) = ( 0.0000000 0.8234675 0.4475760), wk = 0.0031056 k( 76) = ( 0.0000000 0.8234675 0.4699548), wk = 0.0031056 k( 77) = ( 0.0000000 0.8234675 0.4923336), wk = 0.0031056 k( 78) = ( 0.0000000 0.8234675 0.5147124), wk = 0.0031056 k( 79) = ( 0.0000000 0.8234675 0.5370912), wk = 0.0031056 k( 80) = ( 0.0000000 0.8234675 0.5370912), wk = 0.0031056 k( 81) = ( 0.0214323 0.8234675 0.5370912), wk = 0.0031056 k( 82) = ( 0.0428646 0.8234675 0.5370912), wk = 0.0031056 k( 83) = ( 0.0642970 0.8234675 0.5370912), wk = 0.0031056 k( 84) = ( 0.0857293 0.8234675 0.5370912), wk = 0.0031056 k( 85) = ( 0.1071616 0.8234675 0.5370912), wk = 0.0031056 k( 86) = ( 0.1285939 0.8234675 0.5370912), wk = 0.0031056 k( 87) = ( 0.1500262 0.8234675 0.5370912), wk = 0.0031056 k( 88) = ( 0.1714586 0.8234675 0.5370912), wk = 0.0031056 k( 89) = ( 0.1928909 0.8234675 0.5370912), wk = 0.0031056 k( 90) = ( 0.2143232 0.8234675 0.5370912), wk = 0.0031056 k( 91) = ( 0.2357555 0.8234675 0.5370912), wk = 0.0031056 k( 92) = ( 0.2571878 0.8234675 0.5370912), wk = 0.0031056 k( 93) = ( 0.2786202 0.8234675 0.5370912), wk = 0.0031056 k( 94) = ( 0.2786202 0.8234675 0.5370912), wk = 0.0031056 k( 95) = ( 0.2714761 0.8023529 0.5370912), wk = 0.0031056 k( 96) = ( 0.2643320 0.7812384 0.5370912), wk = 0.0031056 k( 97) = ( 0.2571878 0.7601238 0.5370912), wk = 0.0031056 k( 98) = ( 0.2500437 0.7390093 0.5370912), wk = 0.0031056 k( 99) = ( 0.2428996 0.7178947 0.5370912), wk = 0.0031056 k( 100) = ( 0.2357555 0.6967802 0.5370912), wk = 0.0031056 k( 101) = ( 0.2286114 0.6756656 0.5370912), wk = 0.0031056 k( 102) = ( 0.2214673 0.6545511 0.5370912), wk = 0.0031056 k( 103) = ( 0.2143232 0.6334365 0.5370912), wk = 0.0031056 k( 104) = ( 0.2071791 0.6123220 0.5370912), wk = 0.0031056 k( 105) = ( 0.2000350 0.5912074 0.5370912), wk = 0.0031056 k( 106) = ( 0.1928909 0.5700929 0.5370912), wk = 0.0031056 k( 107) = ( 0.1857468 0.5489783 0.5370912), wk = 0.0031056 k( 108) = ( 0.1786027 0.5278638 0.5370912), wk = 0.0031056 k( 109) = ( 0.1714586 0.5067492 0.5370912), wk = 0.0031056 k( 110) = ( 0.1643145 0.4856347 0.5370912), wk = 0.0031056 k( 111) = ( 0.1571703 0.4645201 0.5370912), wk = 0.0031056 k( 112) = ( 0.1500262 0.4434056 0.5370912), wk = 0.0031056 k( 113) = ( 0.1428821 0.4222910 0.5370912), wk = 0.0031056 k( 114) = ( 0.1357380 0.4011765 0.5370912), wk = 0.0031056 k( 115) = ( 0.1285939 0.3800619 0.5370912), wk = 0.0031056 k( 116) = ( 0.1214498 0.3589474 0.5370912), wk = 0.0031056 k( 117) = ( 0.1143057 0.3378328 0.5370912), wk = 0.0031056 k( 118) = ( 0.1071616 0.3167183 0.5370912), wk = 0.0031056 k( 119) = ( 0.1000175 0.2956037 0.5370912), wk = 0.0031056 k( 120) = ( 0.0928734 0.2744892 0.5370912), wk = 0.0031056 k( 121) = ( 0.0857293 0.2533746 0.5370912), wk = 0.0031056 k( 122) = ( 0.0785852 0.2322601 0.5370912), wk = 0.0031056 k( 123) = ( 0.0714411 0.2111455 0.5370912), wk = 0.0031056 k( 124) = ( 0.0642970 0.1900310 0.5370912), wk = 0.0031056 k( 125) = ( 0.0571529 0.1689164 0.5370912), wk = 0.0031056 k( 126) = ( 0.0500087 0.1478019 0.5370912), wk = 0.0031056 k( 127) = ( 0.0428646 0.1266873 0.5370912), wk = 0.0031056 k( 128) = ( 0.0357205 0.1055727 0.5370912), wk = 0.0031056 k( 129) = ( 0.0285764 0.0844582 0.5370912), wk = 0.0031056 k( 130) = ( 0.0214323 0.0633437 0.5370912), wk = 0.0031056 k( 131) = ( 0.0142882 0.0422291 0.5370912), wk = 0.0031056 k( 132) = ( 0.0071441 0.0211146 0.5370912), wk = 0.0031056 k( 133) = ( 0.0000000 0.0000000 0.5370912), wk = 0.0031056 k( 134) = ( 0.0000000 0.0000000 0.5370912), wk = 0.0031056 k( 135) = ( 0.0000000 0.0000000 0.5147124), wk = 0.0031056 k( 136) = ( 0.0000000 0.0000000 0.4923336), wk = 0.0031056 k( 137) = ( 0.0000000 0.0000000 0.4699548), wk = 0.0031056 k( 138) = ( 0.0000000 0.0000000 0.4475760), wk = 0.0031056 k( 139) = ( 0.0000000 0.0000000 0.4251972), wk = 0.0031056 k( 140) = ( 0.0000000 0.0000000 0.4028184), wk = 0.0031056 k( 141) = ( 0.0000000 0.0000000 0.3804396), wk = 0.0031056 k( 142) = ( 0.0000000 0.0000000 0.3580608), wk = 0.0031056 k( 143) = ( 0.0000000 0.0000000 0.3356820), wk = 0.0031056 k( 144) = ( 0.0000000 0.0000000 0.3133032), wk = 0.0031056 k( 145) = ( 0.0000000 0.0000000 0.2909244), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.2685456), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.2461668), wk = 0.0031056 k( 148) = ( 0.0000000 0.0000000 0.2237880), wk = 0.0031056 k( 149) = ( 0.0000000 0.0000000 0.2014092), wk = 0.0031056 k( 150) = ( 0.0000000 0.0000000 0.1790304), wk = 0.0031056 k( 151) = ( 0.0000000 0.0000000 0.1566516), wk = 0.0031056 k( 152) = ( 0.0000000 0.0000000 0.1342728), wk = 0.0031056 k( 153) = ( 0.0000000 0.0000000 0.1118940), wk = 0.0031056 k( 154) = ( 0.0000000 0.0000000 0.0895152), wk = 0.0031056 k( 155) = ( 0.0000000 0.0000000 0.0671364), wk = 0.0031056 k( 156) = ( 0.0000000 0.0000000 0.0447576), wk = 0.0031056 k( 157) = ( 0.0000000 0.0000000 0.0223788), wk = 0.0031056 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 160) = ( -0.0208333 0.0070490 -0.0000000), wk = 0.0031056 k( 161) = ( -0.0416667 0.0140979 -0.0000000), wk = 0.0031056 k( 162) = ( -0.0625000 0.0211469 -0.0000000), wk = 0.0031056 k( 163) = ( -0.0833333 0.0281958 -0.0000000), wk = 0.0031056 k( 164) = ( -0.1041667 0.0352448 -0.0000000), wk = 0.0031056 k( 165) = ( -0.1250000 0.0422937 -0.0000000), wk = 0.0031056 k( 166) = ( -0.1458333 0.0493427 -0.0000000), wk = 0.0031056 k( 167) = ( -0.1666667 0.0563917 -0.0000000), wk = 0.0031056 k( 168) = ( -0.1875000 0.0634406 -0.0000000), wk = 0.0031056 k( 169) = ( -0.2083333 0.0704896 -0.0000000), wk = 0.0031056 k( 170) = ( -0.2291667 0.0775385 -0.0000000), wk = 0.0031056 k( 171) = ( -0.2500000 0.0845875 -0.0000000), wk = 0.0031056 k( 172) = ( -0.2708333 0.0916364 -0.0000000), wk = 0.0031056 k( 173) = ( -0.2916667 0.0986854 -0.0000000), wk = 0.0031056 k( 174) = ( -0.3125000 0.1057344 -0.0000000), wk = 0.0031056 k( 175) = ( -0.3333333 0.1127833 -0.0000000), wk = 0.0031056 k( 176) = ( -0.3541667 0.1198323 -0.0000000), wk = 0.0031056 k( 177) = ( -0.3750000 0.1268812 -0.0000000), wk = 0.0031056 k( 178) = ( -0.3958333 0.1339302 -0.0000000), wk = 0.0031056 k( 179) = ( -0.4166667 0.1409791 -0.0000000), wk = 0.0031056 k( 180) = ( -0.4375000 0.1480281 -0.0000000), wk = 0.0031056 k( 181) = ( -0.4583333 0.1550771 -0.0000000), wk = 0.0031056 k( 182) = ( -0.4791667 0.1621260 -0.0000000), wk = 0.0031056 k( 183) = ( -0.5000000 0.1691750 -0.0000000), wk = 0.0031056 k( 184) = ( -0.5000000 0.1691750 -0.0000000), wk = 0.0031056 k( 185) = ( -0.4928587 0.1902812 -0.0000000), wk = 0.0031056 k( 186) = ( -0.4857174 0.2113874 -0.0000000), wk = 0.0031056 k( 187) = ( -0.4785761 0.2324936 -0.0000000), wk = 0.0031056 k( 188) = ( -0.4714349 0.2535998 -0.0000000), wk = 0.0031056 k( 189) = ( -0.4642936 0.2747060 -0.0000000), wk = 0.0031056 k( 190) = ( -0.4571523 0.2958122 -0.0000000), wk = 0.0031056 k( 191) = ( -0.4500110 0.3169184 -0.0000000), wk = 0.0031056 k( 192) = ( -0.4428697 0.3380247 -0.0000000), wk = 0.0031056 k( 193) = ( -0.4357284 0.3591308 -0.0000000), wk = 0.0031056 k( 194) = ( -0.4285871 0.3802371 -0.0000000), wk = 0.0031056 k( 195) = ( -0.4214459 0.4013433 -0.0000000), wk = 0.0031056 k( 196) = ( -0.4143046 0.4224495 -0.0000000), wk = 0.0031056 k( 197) = ( -0.4071633 0.4435557 -0.0000000), wk = 0.0031056 k( 198) = ( -0.4000220 0.4646619 -0.0000000), wk = 0.0031056 k( 199) = ( -0.3928807 0.4857681 -0.0000000), wk = 0.0031056 k( 200) = ( -0.3857394 0.5068743 -0.0000000), wk = 0.0031056 k( 201) = ( -0.3785982 0.5279805 -0.0000000), wk = 0.0031056 k( 202) = ( -0.3714569 0.5490868 -0.0000000), wk = 0.0031056 k( 203) = ( -0.3643156 0.5701930 -0.0000000), wk = 0.0031056 k( 204) = ( -0.3571743 0.5912992 -0.0000000), wk = 0.0031056 k( 205) = ( -0.3500330 0.6124054 -0.0000000), wk = 0.0031056 k( 206) = ( -0.3428917 0.6335116 -0.0000000), wk = 0.0031056 k( 207) = ( -0.3357504 0.6546178 -0.0000000), wk = 0.0031056 k( 208) = ( -0.3286092 0.6757240 -0.0000000), wk = 0.0031056 k( 209) = ( -0.3214679 0.6968302 -0.0000000), wk = 0.0031056 k( 210) = ( -0.3143266 0.7179364 -0.0000000), wk = 0.0031056 k( 211) = ( -0.3071853 0.7390426 -0.0000000), wk = 0.0031056 k( 212) = ( -0.3000440 0.7601489 -0.0000000), wk = 0.0031056 k( 213) = ( -0.2929027 0.7812551 -0.0000000), wk = 0.0031056 k( 214) = ( -0.2857614 0.8023613 -0.0000000), wk = 0.0031056 k( 215) = ( -0.2786202 0.8234675 -0.0000000), wk = 0.0031056 k( 216) = ( -0.2786202 0.8234675 -0.0000000), wk = 0.0031056 k( 217) = ( -0.2786202 0.8234675 0.0223788), wk = 0.0031056 k( 218) = ( -0.2786202 0.8234675 0.0447576), wk = 0.0031056 k( 219) = ( -0.2786202 0.8234675 0.0671364), wk = 0.0031056 k( 220) = ( -0.2786202 0.8234675 0.0895152), wk = 0.0031056 k( 221) = ( -0.2786202 0.8234675 0.1118940), wk = 0.0031056 k( 222) = ( -0.2786202 0.8234675 0.1342728), wk = 0.0031056 k( 223) = ( -0.2786202 0.8234675 0.1566516), wk = 0.0031056 k( 224) = ( -0.2786202 0.8234675 0.1790304), wk = 0.0031056 k( 225) = ( -0.2786202 0.8234675 0.2014092), wk = 0.0031056 k( 226) = ( -0.2786202 0.8234675 0.2237880), wk = 0.0031056 k( 227) = ( -0.2786202 0.8234675 0.2461668), wk = 0.0031056 k( 228) = ( -0.2786202 0.8234675 0.2685456), wk = 0.0031056 k( 229) = ( -0.2786202 0.8234675 0.2909244), wk = 0.0031056 k( 230) = ( -0.2786202 0.8234675 0.3133032), wk = 0.0031056 k( 231) = ( -0.2786202 0.8234675 0.3356820), wk = 0.0031056 k( 232) = ( -0.2786202 0.8234675 0.3580608), wk = 0.0031056 k( 233) = ( -0.2786202 0.8234675 0.3804396), wk = 0.0031056 k( 234) = ( -0.2786202 0.8234675 0.4028184), wk = 0.0031056 k( 235) = ( -0.2786202 0.8234675 0.4251972), wk = 0.0031056 k( 236) = ( -0.2786202 0.8234675 0.4475760), wk = 0.0031056 k( 237) = ( -0.2786202 0.8234675 0.4699548), wk = 0.0031056 k( 238) = ( -0.2786202 0.8234675 0.4923336), wk = 0.0031056 k( 239) = ( -0.2786202 0.8234675 0.5147124), wk = 0.0031056 k( 240) = ( -0.2786202 0.8234675 0.5370912), wk = 0.0031056 k( 241) = ( -0.2786202 0.8234675 0.5370912), wk = 0.0031056 k( 242) = ( -0.2857614 0.8023613 0.5370912), wk = 0.0031056 k( 243) = ( -0.2929027 0.7812551 0.5370912), wk = 0.0031056 k( 244) = ( -0.3000440 0.7601489 0.5370912), wk = 0.0031056 k( 245) = ( -0.3071853 0.7390426 0.5370912), wk = 0.0031056 k( 246) = ( -0.3143266 0.7179364 0.5370912), wk = 0.0031056 k( 247) = ( -0.3214679 0.6968302 0.5370912), wk = 0.0031056 k( 248) = ( -0.3286092 0.6757240 0.5370912), wk = 0.0031056 k( 249) = ( -0.3357504 0.6546178 0.5370912), wk = 0.0031056 k( 250) = ( -0.3428917 0.6335116 0.5370912), wk = 0.0031056 k( 251) = ( -0.3500330 0.6124054 0.5370912), wk = 0.0031056 k( 252) = ( -0.3571743 0.5912992 0.5370912), wk = 0.0031056 k( 253) = ( -0.3643156 0.5701930 0.5370912), wk = 0.0031056 k( 254) = ( -0.3714569 0.5490868 0.5370912), wk = 0.0031056 k( 255) = ( -0.3785982 0.5279805 0.5370912), wk = 0.0031056 k( 256) = ( -0.3857394 0.5068743 0.5370912), wk = 0.0031056 k( 257) = ( -0.3928807 0.4857681 0.5370912), wk = 0.0031056 k( 258) = ( -0.4000220 0.4646619 0.5370912), wk = 0.0031056 k( 259) = ( -0.4071633 0.4435557 0.5370912), wk = 0.0031056 k( 260) = ( -0.4143046 0.4224495 0.5370912), wk = 0.0031056 k( 261) = ( -0.4214459 0.4013433 0.5370912), wk = 0.0031056 k( 262) = ( -0.4285871 0.3802371 0.5370912), wk = 0.0031056 k( 263) = ( -0.4357284 0.3591308 0.5370912), wk = 0.0031056 k( 264) = ( -0.4428697 0.3380247 0.5370912), wk = 0.0031056 k( 265) = ( -0.4500110 0.3169184 0.5370912), wk = 0.0031056 k( 266) = ( -0.4571523 0.2958122 0.5370912), wk = 0.0031056 k( 267) = ( -0.4642936 0.2747060 0.5370912), wk = 0.0031056 k( 268) = ( -0.4714349 0.2535998 0.5370912), wk = 0.0031056 k( 269) = ( -0.4785761 0.2324936 0.5370912), wk = 0.0031056 k( 270) = ( -0.4857174 0.2113874 0.5370912), wk = 0.0031056 k( 271) = ( -0.4928587 0.1902812 0.5370912), wk = 0.0031056 k( 272) = ( -0.5000000 0.1691750 0.5370912), wk = 0.0031056 k( 273) = ( -0.5000000 0.1691750 0.5370912), wk = 0.0031056 k( 274) = ( -0.5000000 0.1691750 0.5147124), wk = 0.0031056 k( 275) = ( -0.5000000 0.1691750 0.4923336), wk = 0.0031056 k( 276) = ( -0.5000000 0.1691750 0.4699548), wk = 0.0031056 k( 277) = ( -0.5000000 0.1691750 0.4475760), wk = 0.0031056 k( 278) = ( -0.5000000 0.1691750 0.4251972), wk = 0.0031056 k( 279) = ( -0.5000000 0.1691750 0.4028184), wk = 0.0031056 k( 280) = ( -0.5000000 0.1691750 0.3804396), wk = 0.0031056 k( 281) = ( -0.5000000 0.1691750 0.3580608), wk = 0.0031056 k( 282) = ( -0.5000000 0.1691750 0.3356820), wk = 0.0031056 k( 283) = ( -0.5000000 0.1691750 0.3133032), wk = 0.0031056 k( 284) = ( -0.5000000 0.1691750 0.2909244), wk = 0.0031056 k( 285) = ( -0.5000000 0.1691750 0.2685456), wk = 0.0031056 k( 286) = ( -0.5000000 0.1691750 0.2461668), wk = 0.0031056 k( 287) = ( -0.5000000 0.1691750 0.2237880), wk = 0.0031056 k( 288) = ( -0.5000000 0.1691750 0.2014092), wk = 0.0031056 k( 289) = ( -0.5000000 0.1691750 0.1790304), wk = 0.0031056 k( 290) = ( -0.5000000 0.1691750 0.1566516), wk = 0.0031056 k( 291) = ( -0.5000000 0.1691750 0.1342728), wk = 0.0031056 k( 292) = ( -0.5000000 0.1691750 0.1118940), wk = 0.0031056 k( 293) = ( -0.5000000 0.1691750 0.0895152), wk = 0.0031056 k( 294) = ( -0.5000000 0.1691750 0.0671364), wk = 0.0031056 k( 295) = ( -0.5000000 0.1691750 0.0447576), wk = 0.0031056 k( 296) = ( -0.5000000 0.1691750 0.0223788), wk = 0.0031056 k( 297) = ( -0.5000000 0.1691750 -0.0000000), wk = 0.0031056 k( 298) = ( 0.0000000 0.0000000 0.5370912), wk = 0.0031056 k( 299) = ( -0.0208333 0.0070490 0.5370912), wk = 0.0031056 k( 300) = ( -0.0416667 0.0140979 0.5370912), wk = 0.0031056 k( 301) = ( -0.0625000 0.0211469 0.5370912), wk = 0.0031056 k( 302) = ( -0.0833333 0.0281958 0.5370912), wk = 0.0031056 k( 303) = ( -0.1041667 0.0352448 0.5370912), wk = 0.0031056 k( 304) = ( -0.1250000 0.0422937 0.5370912), wk = 0.0031056 k( 305) = ( -0.1458333 0.0493427 0.5370912), wk = 0.0031056 k( 306) = ( -0.1666667 0.0563917 0.5370912), wk = 0.0031056 k( 307) = ( -0.1875000 0.0634406 0.5370912), wk = 0.0031056 k( 308) = ( -0.2083333 0.0704896 0.5370912), wk = 0.0031056 k( 309) = ( -0.2291667 0.0775385 0.5370912), wk = 0.0031056 k( 310) = ( -0.2500000 0.0845875 0.5370912), wk = 0.0031056 k( 311) = ( -0.2708333 0.0916364 0.5370912), wk = 0.0031056 k( 312) = ( -0.2916667 0.0986854 0.5370912), wk = 0.0031056 k( 313) = ( -0.3125000 0.1057344 0.5370912), wk = 0.0031056 k( 314) = ( -0.3333333 0.1127833 0.5370912), wk = 0.0031056 k( 315) = ( -0.3541667 0.1198323 0.5370912), wk = 0.0031056 k( 316) = ( -0.3750000 0.1268812 0.5370912), wk = 0.0031056 k( 317) = ( -0.3958333 0.1339302 0.5370912), wk = 0.0031056 k( 318) = ( -0.4166667 0.1409791 0.5370912), wk = 0.0031056 k( 319) = ( -0.4375000 0.1480281 0.5370912), wk = 0.0031056 k( 320) = ( -0.4583333 0.1550771 0.5370912), wk = 0.0031056 k( 321) = ( -0.4791667 0.1621260 0.5370912), wk = 0.0031056 k( 322) = ( -0.5000000 0.1691750 0.5370912), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0071441 0.0071441 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0142882 0.0142882 0.0000000), wk = 0.0031056 k( 4) = ( 0.0214323 0.0214323 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0285764 0.0285764 0.0000000), wk = 0.0031056 k( 6) = ( 0.0357205 0.0357205 0.0000000), wk = 0.0031056 k( 7) = ( 0.0428646 0.0428646 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0500087 0.0500088 0.0000000), wk = 0.0031056 k( 9) = ( 0.0571529 0.0571529 0.0000000), wk = 0.0031056 k( 10) = ( 0.0642970 0.0642970 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0714411 0.0714411 0.0000000), wk = 0.0031056 k( 12) = ( 0.0785852 0.0785852 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0857293 0.0857293 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0928734 0.0928734 -0.0000000), wk = 0.0031056 k( 15) = ( 0.1000175 0.1000175 0.0000000), wk = 0.0031056 k( 16) = ( 0.1071616 0.1071616 0.0000000), wk = 0.0031056 k( 17) = ( 0.1143057 0.1143057 -0.0000000), wk = 0.0031056 k( 18) = ( 0.1214498 0.1214498 0.0000000), wk = 0.0031056 k( 19) = ( 0.1285939 0.1285939 -0.0000000), wk = 0.0031056 k( 20) = ( 0.1357380 0.1357380 -0.0000000), wk = 0.0031056 k( 21) = ( 0.1428821 0.1428821 0.0000000), wk = 0.0031056 k( 22) = ( 0.1500262 0.1500263 0.0000000), wk = 0.0031056 k( 23) = ( 0.1571703 0.1571704 0.0000000), wk = 0.0031056 k( 24) = ( 0.1643145 0.1643145 -0.0000000), wk = 0.0031056 k( 25) = ( 0.1714586 0.1714586 -0.0000000), wk = 0.0031056 k( 26) = ( 0.1786027 0.1786027 0.0000000), wk = 0.0031056 k( 27) = ( 0.1857468 0.1857468 -0.0000000), wk = 0.0031056 k( 28) = ( 0.1928909 0.1928909 0.0000000), wk = 0.0031056 k( 29) = ( 0.2000350 0.2000350 -0.0000000), wk = 0.0031056 k( 30) = ( 0.2071791 0.2071791 -0.0000000), wk = 0.0031056 k( 31) = ( 0.2143232 0.2143232 0.0000000), wk = 0.0031056 k( 32) = ( 0.2214673 0.2214673 0.0000000), wk = 0.0031056 k( 33) = ( 0.2286114 0.2286114 -0.0000000), wk = 0.0031056 k( 34) = ( 0.2357555 0.2357555 0.0000000), wk = 0.0031056 k( 35) = ( 0.2428996 0.2428996 0.0000000), wk = 0.0031056 k( 36) = ( 0.2500437 0.2500437 -0.0000000), wk = 0.0031056 k( 37) = ( 0.2571878 0.2571878 0.0000000), wk = 0.0031056 k( 38) = ( 0.2643320 0.2643320 0.0000000), wk = 0.0031056 k( 39) = ( 0.2714761 0.2714761 -0.0000000), wk = 0.0031056 k( 40) = ( 0.2786202 0.2786202 -0.0000000), wk = 0.0031056 k( 41) = ( 0.2786202 0.2786202 -0.0000000), wk = 0.0031056 k( 42) = ( 0.2571878 0.2956494 0.0000000), wk = 0.0031056 k( 43) = ( 0.2357555 0.3126786 -0.0000000), wk = 0.0031056 k( 44) = ( 0.2143232 0.3297078 -0.0000000), wk = 0.0031056 k( 45) = ( 0.1928909 0.3467370 0.0000000), wk = 0.0031056 k( 46) = ( 0.1714586 0.3637663 0.0000000), wk = 0.0031056 k( 47) = ( 0.1500262 0.3807955 0.0000000), wk = 0.0031056 k( 48) = ( 0.1285939 0.3978247 -0.0000000), wk = 0.0031056 k( 49) = ( 0.1071616 0.4148539 0.0000000), wk = 0.0031056 k( 50) = ( 0.0857293 0.4318831 0.0000000), wk = 0.0031056 k( 51) = ( 0.0642970 0.4489124 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0428646 0.4659416 0.0000000), wk = 0.0031056 k( 53) = ( 0.0214323 0.4829708 0.0000000), wk = 0.0031056 k( 54) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 55) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 56) = ( 0.0000000 0.5000000 0.0208333), wk = 0.0031056 k( 57) = ( 0.0000000 0.5000000 0.0416667), wk = 0.0031056 k( 58) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0031056 k( 59) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0031056 k( 60) = ( 0.0000000 0.5000000 0.1041667), wk = 0.0031056 k( 61) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0031056 k( 62) = ( 0.0000000 0.5000000 0.1458333), wk = 0.0031056 k( 63) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0031056 k( 64) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0031056 k( 65) = ( 0.0000000 0.5000000 0.2083333), wk = 0.0031056 k( 66) = ( 0.0000000 0.5000000 0.2291667), wk = 0.0031056 k( 67) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0031056 k( 68) = ( 0.0000000 0.5000000 0.2708333), wk = 0.0031056 k( 69) = ( 0.0000000 0.5000000 0.2916667), wk = 0.0031056 k( 70) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0031056 k( 71) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0031056 k( 72) = ( 0.0000000 0.5000000 0.3541667), wk = 0.0031056 k( 73) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0031056 k( 74) = ( 0.0000000 0.5000000 0.3958333), wk = 0.0031056 k( 75) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0031056 k( 76) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0031056 k( 77) = ( 0.0000000 0.5000000 0.4583333), wk = 0.0031056 k( 78) = ( 0.0000000 0.5000000 0.4791667), wk = 0.0031056 k( 79) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031056 k( 80) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031056 k( 81) = ( 0.0214323 0.4829708 0.5000000), wk = 0.0031056 k( 82) = ( 0.0428646 0.4659416 0.5000000), wk = 0.0031056 k( 83) = ( 0.0642970 0.4489124 0.5000000), wk = 0.0031056 k( 84) = ( 0.0857293 0.4318831 0.5000000), wk = 0.0031056 k( 85) = ( 0.1071616 0.4148539 0.5000000), wk = 0.0031056 k( 86) = ( 0.1285939 0.3978247 0.5000000), wk = 0.0031056 k( 87) = ( 0.1500262 0.3807955 0.5000000), wk = 0.0031056 k( 88) = ( 0.1714586 0.3637663 0.5000000), wk = 0.0031056 k( 89) = ( 0.1928909 0.3467370 0.5000000), wk = 0.0031056 k( 90) = ( 0.2143232 0.3297078 0.5000000), wk = 0.0031056 k( 91) = ( 0.2357555 0.3126786 0.5000000), wk = 0.0031056 k( 92) = ( 0.2571878 0.2956494 0.5000000), wk = 0.0031056 k( 93) = ( 0.2786202 0.2786202 0.5000000), wk = 0.0031056 k( 94) = ( 0.2786202 0.2786202 0.5000000), wk = 0.0031056 k( 95) = ( 0.2714761 0.2714761 0.5000000), wk = 0.0031056 k( 96) = ( 0.2643320 0.2643320 0.5000000), wk = 0.0031056 k( 97) = ( 0.2571878 0.2571878 0.5000000), wk = 0.0031056 k( 98) = ( 0.2500437 0.2500437 0.5000000), wk = 0.0031056 k( 99) = ( 0.2428996 0.2428996 0.5000000), wk = 0.0031056 k( 100) = ( 0.2357555 0.2357555 0.5000000), wk = 0.0031056 k( 101) = ( 0.2286114 0.2286114 0.5000000), wk = 0.0031056 k( 102) = ( 0.2214673 0.2214673 0.5000000), wk = 0.0031056 k( 103) = ( 0.2143232 0.2143232 0.5000000), wk = 0.0031056 k( 104) = ( 0.2071791 0.2071791 0.5000000), wk = 0.0031056 k( 105) = ( 0.2000350 0.2000350 0.5000000), wk = 0.0031056 k( 106) = ( 0.1928909 0.1928909 0.5000000), wk = 0.0031056 k( 107) = ( 0.1857468 0.1857468 0.5000000), wk = 0.0031056 k( 108) = ( 0.1786027 0.1786027 0.5000000), wk = 0.0031056 k( 109) = ( 0.1714586 0.1714586 0.5000000), wk = 0.0031056 k( 110) = ( 0.1643145 0.1643145 0.5000000), wk = 0.0031056 k( 111) = ( 0.1571703 0.1571704 0.5000000), wk = 0.0031056 k( 112) = ( 0.1500262 0.1500263 0.5000000), wk = 0.0031056 k( 113) = ( 0.1428821 0.1428821 0.5000000), wk = 0.0031056 k( 114) = ( 0.1357380 0.1357380 0.5000000), wk = 0.0031056 k( 115) = ( 0.1285939 0.1285939 0.5000000), wk = 0.0031056 k( 116) = ( 0.1214498 0.1214498 0.5000000), wk = 0.0031056 k( 117) = ( 0.1143057 0.1143057 0.5000000), wk = 0.0031056 k( 118) = ( 0.1071616 0.1071616 0.5000000), wk = 0.0031056 k( 119) = ( 0.1000175 0.1000175 0.5000000), wk = 0.0031056 k( 120) = ( 0.0928734 0.0928734 0.5000000), wk = 0.0031056 k( 121) = ( 0.0857293 0.0857293 0.5000000), wk = 0.0031056 k( 122) = ( 0.0785852 0.0785852 0.5000000), wk = 0.0031056 k( 123) = ( 0.0714411 0.0714411 0.5000000), wk = 0.0031056 k( 124) = ( 0.0642970 0.0642970 0.5000000), wk = 0.0031056 k( 125) = ( 0.0571529 0.0571529 0.5000000), wk = 0.0031056 k( 126) = ( 0.0500087 0.0500088 0.5000000), wk = 0.0031056 k( 127) = ( 0.0428646 0.0428646 0.5000000), wk = 0.0031056 k( 128) = ( 0.0357205 0.0357205 0.5000000), wk = 0.0031056 k( 129) = ( 0.0285764 0.0285764 0.5000000), wk = 0.0031056 k( 130) = ( 0.0214323 0.0214323 0.5000000), wk = 0.0031056 k( 131) = ( 0.0142882 0.0142882 0.5000000), wk = 0.0031056 k( 132) = ( 0.0071441 0.0071441 0.5000000), wk = 0.0031056 k( 133) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 134) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 135) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0031056 k( 136) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0031056 k( 137) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0031056 k( 138) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0031056 k( 139) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0031056 k( 140) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031056 k( 141) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0031056 k( 142) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031056 k( 143) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0031056 k( 144) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0031056 k( 145) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0031056 k( 148) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0031056 k( 149) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0031056 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031056 k( 151) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0031056 k( 152) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031056 k( 153) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0031056 k( 154) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0031056 k( 155) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0031056 k( 156) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0031056 k( 157) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0031056 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 160) = ( -0.0208333 0.0208333 -0.0000000), wk = 0.0031056 k( 161) = ( -0.0416667 0.0416667 -0.0000000), wk = 0.0031056 k( 162) = ( -0.0625000 0.0625000 -0.0000000), wk = 0.0031056 k( 163) = ( -0.0833333 0.0833333 -0.0000000), wk = 0.0031056 k( 164) = ( -0.1041667 0.1041667 -0.0000000), wk = 0.0031056 k( 165) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0031056 k( 166) = ( -0.1458333 0.1458333 -0.0000000), wk = 0.0031056 k( 167) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0031056 k( 168) = ( -0.1875000 0.1875000 -0.0000000), wk = 0.0031056 k( 169) = ( -0.2083333 0.2083333 -0.0000000), wk = 0.0031056 k( 170) = ( -0.2291667 0.2291667 -0.0000000), wk = 0.0031056 k( 171) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0031056 k( 172) = ( -0.2708333 0.2708333 0.0000000), wk = 0.0031056 k( 173) = ( -0.2916667 0.2916667 -0.0000000), wk = 0.0031056 k( 174) = ( -0.3125000 0.3125000 -0.0000000), wk = 0.0031056 k( 175) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0031056 k( 176) = ( -0.3541667 0.3541667 -0.0000000), wk = 0.0031056 k( 177) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0031056 k( 178) = ( -0.3958333 0.3958333 0.0000000), wk = 0.0031056 k( 179) = ( -0.4166667 0.4166667 -0.0000000), wk = 0.0031056 k( 180) = ( -0.4375000 0.4375000 0.0000000), wk = 0.0031056 k( 181) = ( -0.4583333 0.4583333 -0.0000000), wk = 0.0031056 k( 182) = ( -0.4791667 0.4791667 -0.0000000), wk = 0.0031056 k( 183) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 184) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 185) = ( -0.4928587 0.5071413 -0.0000000), wk = 0.0031056 k( 186) = ( -0.4857174 0.5142826 -0.0000000), wk = 0.0031056 k( 187) = ( -0.4785761 0.5214239 0.0000000), wk = 0.0031056 k( 188) = ( -0.4714349 0.5285651 -0.0000000), wk = 0.0031056 k( 189) = ( -0.4642936 0.5357064 -0.0000000), wk = 0.0031056 k( 190) = ( -0.4571523 0.5428477 -0.0000000), wk = 0.0031056 k( 191) = ( -0.4500110 0.5499890 0.0000000), wk = 0.0031056 k( 192) = ( -0.4428697 0.5571303 -0.0000000), wk = 0.0031056 k( 193) = ( -0.4357284 0.5642716 -0.0000000), wk = 0.0031056 k( 194) = ( -0.4285871 0.5714128 -0.0000000), wk = 0.0031056 k( 195) = ( -0.4214459 0.5785541 -0.0000000), wk = 0.0031056 k( 196) = ( -0.4143046 0.5856954 -0.0000000), wk = 0.0031056 k( 197) = ( -0.4071633 0.5928367 0.0000000), wk = 0.0031056 k( 198) = ( -0.4000220 0.5999780 -0.0000000), wk = 0.0031056 k( 199) = ( -0.3928807 0.6071193 -0.0000000), wk = 0.0031056 k( 200) = ( -0.3857394 0.6142606 -0.0000000), wk = 0.0031056 k( 201) = ( -0.3785982 0.6214018 -0.0000000), wk = 0.0031056 k( 202) = ( -0.3714569 0.6285431 0.0000000), wk = 0.0031056 k( 203) = ( -0.3643156 0.6356844 0.0000000), wk = 0.0031056 k( 204) = ( -0.3571743 0.6428257 -0.0000000), wk = 0.0031056 k( 205) = ( -0.3500330 0.6499670 -0.0000000), wk = 0.0031056 k( 206) = ( -0.3428917 0.6571083 0.0000000), wk = 0.0031056 k( 207) = ( -0.3357504 0.6642495 -0.0000000), wk = 0.0031056 k( 208) = ( -0.3286092 0.6713908 -0.0000000), wk = 0.0031056 k( 209) = ( -0.3214679 0.6785321 -0.0000000), wk = 0.0031056 k( 210) = ( -0.3143266 0.6856734 0.0000000), wk = 0.0031056 k( 211) = ( -0.3071853 0.6928147 -0.0000000), wk = 0.0031056 k( 212) = ( -0.3000440 0.6999560 -0.0000000), wk = 0.0031056 k( 213) = ( -0.2929027 0.7070973 -0.0000000), wk = 0.0031056 k( 214) = ( -0.2857614 0.7142386 -0.0000000), wk = 0.0031056 k( 215) = ( -0.2786202 0.7213798 -0.0000000), wk = 0.0031056 k( 216) = ( -0.2786202 0.7213798 -0.0000000), wk = 0.0031056 k( 217) = ( -0.2786202 0.7213798 0.0208333), wk = 0.0031056 k( 218) = ( -0.2786202 0.7213798 0.0416667), wk = 0.0031056 k( 219) = ( -0.2786202 0.7213798 0.0625000), wk = 0.0031056 k( 220) = ( -0.2786202 0.7213798 0.0833333), wk = 0.0031056 k( 221) = ( -0.2786202 0.7213798 0.1041667), wk = 0.0031056 k( 222) = ( -0.2786202 0.7213798 0.1250000), wk = 0.0031056 k( 223) = ( -0.2786202 0.7213798 0.1458333), wk = 0.0031056 k( 224) = ( -0.2786202 0.7213798 0.1666667), wk = 0.0031056 k( 225) = ( -0.2786202 0.7213798 0.1875000), wk = 0.0031056 k( 226) = ( -0.2786202 0.7213798 0.2083333), wk = 0.0031056 k( 227) = ( -0.2786202 0.7213798 0.2291667), wk = 0.0031056 k( 228) = ( -0.2786202 0.7213798 0.2500000), wk = 0.0031056 k( 229) = ( -0.2786202 0.7213798 0.2708333), wk = 0.0031056 k( 230) = ( -0.2786202 0.7213798 0.2916667), wk = 0.0031056 k( 231) = ( -0.2786202 0.7213798 0.3125000), wk = 0.0031056 k( 232) = ( -0.2786202 0.7213798 0.3333333), wk = 0.0031056 k( 233) = ( -0.2786202 0.7213798 0.3541667), wk = 0.0031056 k( 234) = ( -0.2786202 0.7213798 0.3750000), wk = 0.0031056 k( 235) = ( -0.2786202 0.7213798 0.3958333), wk = 0.0031056 k( 236) = ( -0.2786202 0.7213798 0.4166667), wk = 0.0031056 k( 237) = ( -0.2786202 0.7213798 0.4375000), wk = 0.0031056 k( 238) = ( -0.2786202 0.7213798 0.4583333), wk = 0.0031056 k( 239) = ( -0.2786202 0.7213798 0.4791667), wk = 0.0031056 k( 240) = ( -0.2786202 0.7213798 0.5000000), wk = 0.0031056 k( 241) = ( -0.2786202 0.7213798 0.5000000), wk = 0.0031056 k( 242) = ( -0.2857614 0.7142386 0.5000000), wk = 0.0031056 k( 243) = ( -0.2929027 0.7070973 0.5000000), wk = 0.0031056 k( 244) = ( -0.3000440 0.6999560 0.5000000), wk = 0.0031056 k( 245) = ( -0.3071853 0.6928147 0.5000000), wk = 0.0031056 k( 246) = ( -0.3143266 0.6856734 0.5000000), wk = 0.0031056 k( 247) = ( -0.3214679 0.6785321 0.5000000), wk = 0.0031056 k( 248) = ( -0.3286092 0.6713908 0.5000000), wk = 0.0031056 k( 249) = ( -0.3357504 0.6642495 0.5000000), wk = 0.0031056 k( 250) = ( -0.3428917 0.6571083 0.5000000), wk = 0.0031056 k( 251) = ( -0.3500330 0.6499670 0.5000000), wk = 0.0031056 k( 252) = ( -0.3571743 0.6428257 0.5000000), wk = 0.0031056 k( 253) = ( -0.3643156 0.6356844 0.5000000), wk = 0.0031056 k( 254) = ( -0.3714569 0.6285431 0.5000000), wk = 0.0031056 k( 255) = ( -0.3785982 0.6214018 0.5000000), wk = 0.0031056 k( 256) = ( -0.3857394 0.6142606 0.5000000), wk = 0.0031056 k( 257) = ( -0.3928807 0.6071193 0.5000000), wk = 0.0031056 k( 258) = ( -0.4000220 0.5999780 0.5000000), wk = 0.0031056 k( 259) = ( -0.4071633 0.5928367 0.5000000), wk = 0.0031056 k( 260) = ( -0.4143046 0.5856954 0.5000000), wk = 0.0031056 k( 261) = ( -0.4214459 0.5785541 0.5000000), wk = 0.0031056 k( 262) = ( -0.4285871 0.5714128 0.5000000), wk = 0.0031056 k( 263) = ( -0.4357284 0.5642716 0.5000000), wk = 0.0031056 k( 264) = ( -0.4428697 0.5571303 0.5000000), wk = 0.0031056 k( 265) = ( -0.4500110 0.5499890 0.5000000), wk = 0.0031056 k( 266) = ( -0.4571523 0.5428477 0.5000000), wk = 0.0031056 k( 267) = ( -0.4642936 0.5357064 0.5000000), wk = 0.0031056 k( 268) = ( -0.4714349 0.5285651 0.5000000), wk = 0.0031056 k( 269) = ( -0.4785761 0.5214239 0.5000000), wk = 0.0031056 k( 270) = ( -0.4857174 0.5142826 0.5000000), wk = 0.0031056 k( 271) = ( -0.4928587 0.5071413 0.5000000), wk = 0.0031056 k( 272) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 273) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 274) = ( -0.5000000 0.5000000 0.4791667), wk = 0.0031056 k( 275) = ( -0.5000000 0.5000000 0.4583333), wk = 0.0031056 k( 276) = ( -0.5000000 0.5000000 0.4375000), wk = 0.0031056 k( 277) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 278) = ( -0.5000000 0.5000000 0.3958333), wk = 0.0031056 k( 279) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0031056 k( 280) = ( -0.5000000 0.5000000 0.3541667), wk = 0.0031056 k( 281) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 282) = ( -0.5000000 0.5000000 0.3125000), wk = 0.0031056 k( 283) = ( -0.5000000 0.5000000 0.2916667), wk = 0.0031056 k( 284) = ( -0.5000000 0.5000000 0.2708333), wk = 0.0031056 k( 285) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 286) = ( -0.5000000 0.5000000 0.2291667), wk = 0.0031056 k( 287) = ( -0.5000000 0.5000000 0.2083333), wk = 0.0031056 k( 288) = ( -0.5000000 0.5000000 0.1875000), wk = 0.0031056 k( 289) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 290) = ( -0.5000000 0.5000000 0.1458333), wk = 0.0031056 k( 291) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0031056 k( 292) = ( -0.5000000 0.5000000 0.1041667), wk = 0.0031056 k( 293) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 294) = ( -0.5000000 0.5000000 0.0625000), wk = 0.0031056 k( 295) = ( -0.5000000 0.5000000 0.0416667), wk = 0.0031056 k( 296) = ( -0.5000000 0.5000000 0.0208333), wk = 0.0031056 k( 297) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 298) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 299) = ( -0.0208333 0.0208333 0.5000000), wk = 0.0031056 k( 300) = ( -0.0416667 0.0416667 0.5000000), wk = 0.0031056 k( 301) = ( -0.0625000 0.0625000 0.5000000), wk = 0.0031056 k( 302) = ( -0.0833333 0.0833333 0.5000000), wk = 0.0031056 k( 303) = ( -0.1041667 0.1041667 0.5000000), wk = 0.0031056 k( 304) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0031056 k( 305) = ( -0.1458333 0.1458333 0.5000000), wk = 0.0031056 k( 306) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0031056 k( 307) = ( -0.1875000 0.1875000 0.5000000), wk = 0.0031056 k( 308) = ( -0.2083333 0.2083333 0.5000000), wk = 0.0031056 k( 309) = ( -0.2291667 0.2291667 0.5000000), wk = 0.0031056 k( 310) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0031056 k( 311) = ( -0.2708333 0.2708333 0.5000000), wk = 0.0031056 k( 312) = ( -0.2916667 0.2916667 0.5000000), wk = 0.0031056 k( 313) = ( -0.3125000 0.3125000 0.5000000), wk = 0.0031056 k( 314) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0031056 k( 315) = ( -0.3541667 0.3541667 0.5000000), wk = 0.0031056 k( 316) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0031056 k( 317) = ( -0.3958333 0.3958333 0.5000000), wk = 0.0031056 k( 318) = ( -0.4166667 0.4166667 0.5000000), wk = 0.0031056 k( 319) = ( -0.4375000 0.4375000 0.5000000), wk = 0.0031056 k( 320) = ( -0.4583333 0.4583333 0.5000000), wk = 0.0031056 k( 321) = ( -0.4791667 0.4791667 0.5000000), wk = 0.0031056 k( 322) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031056 Dense grid: 65647 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 348, 36) NL pseudopotentials 0.47 Mb ( 174, 176) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1369) G-vector shells 0.01 Mb ( 703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 348, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.19 Mb ( 176, 2, 36) The potential is recalculated from file : ./LaSi.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.7 secs Computing kpt #: 2 total cpu time spent up to now is 47.1 secs Computing kpt #: 3 total cpu time spent up to now is 50.6 secs Computing kpt #: 4 total cpu time spent up to now is 54.5 secs Computing kpt #: 5 total cpu time spent up to now is 58.3 secs Computing kpt #: 6 total cpu time spent up to now is 61.8 secs Computing kpt #: 7 total cpu time spent up to now is 65.2 secs Computing kpt #: 8 total cpu time spent up to now is 68.5 secs Computing kpt #: 9 total cpu time spent up to now is 71.9 secs Computing kpt #: 10 total cpu time spent up to now is 75.3 secs Computing kpt #: 11 total cpu time spent up to now is 78.6 secs Computing kpt #: 12 total cpu time spent up to now is 82.0 secs Computing kpt #: 13 total cpu time spent up to now is 85.5 secs Computing kpt #: 14 total cpu time spent up to now is 89.1 secs Computing kpt #: 15 total cpu time spent up to now is 93.2 secs Computing kpt #: 16 total cpu time spent up to now is 97.7 secs Computing kpt #: 17 total cpu time spent up to now is 101.9 secs Computing kpt #: 18 total cpu time spent up to now is 105.4 secs Computing kpt #: 19 total cpu time spent up to now is 109.0 secs Computing kpt #: 20 total cpu time spent up to now is 112.5 secs Computing kpt #: 21 total cpu time spent up to now is 116.2 secs Computing kpt #: 22 total cpu time spent up to now is 120.2 secs Computing kpt #: 23 total cpu time spent up to now is 124.4 secs Computing kpt #: 24 total cpu time spent up to now is 128.5 secs Computing kpt #: 25 total cpu time spent up to now is 132.2 secs Computing kpt #: 26 total cpu time spent up to now is 135.7 secs Computing kpt #: 27 total cpu time spent up to now is 139.1 secs Computing kpt #: 28 total cpu time spent up to now is 142.5 secs Computing kpt #: 29 total cpu time spent up to now is 145.9 secs Computing kpt #: 30 total cpu time spent up to now is 149.3 secs Computing kpt #: 31 total cpu time spent up to now is 152.7 secs Computing kpt #: 32 total cpu time spent up to now is 156.3 secs Computing kpt #: 33 total cpu time spent up to now is 159.7 secs Computing kpt #: 34 total cpu time spent up to now is 163.2 secs Computing kpt #: 35 total cpu time spent up to now is 166.6 secs Computing kpt #: 36 total cpu time spent up to now is 170.1 secs Computing kpt #: 37 total cpu time spent up to now is 173.7 secs Computing kpt #: 38 total cpu time spent up to now is 177.5 secs Computing kpt #: 39 total cpu time spent up to now is 181.4 secs Computing kpt #: 40 total cpu time spent up to now is 185.2 secs Computing kpt #: 41 total cpu time spent up to now is 189.2 secs Computing kpt #: 42 total cpu time spent up to now is 193.1 secs Computing kpt #: 43 total cpu time spent up to now is 197.2 secs Computing kpt #: 44 total cpu time spent up to now is 201.1 secs Computing kpt #: 45 total cpu time spent up to now is 205.0 secs Computing kpt #: 46 total cpu time spent up to now is 208.5 secs Computing kpt #: 47 total cpu time spent up to now is 212.1 secs Computing kpt #: 48 total cpu time spent up to now is 216.0 secs Computing kpt #: 49 total cpu time spent up to now is 219.5 secs Computing kpt #: 50 total cpu time spent up to now is 223.0 secs Computing kpt #: 51 total cpu time spent up to now is 227.0 secs Computing kpt #: 52 total cpu time spent up to now is 230.6 secs Computing kpt #: 53 total cpu time spent up to now is 234.2 secs Computing kpt #: 54 total cpu time spent up to now is 237.8 secs Computing kpt #: 55 total cpu time spent up to now is 241.4 secs Computing kpt #: 56 total cpu time spent up to now is 245.0 secs Computing kpt #: 57 total cpu time spent up to now is 248.6 secs Computing kpt #: 58 total cpu time spent up to now is 252.3 secs Computing kpt #: 59 total cpu time spent up to now is 256.2 secs Computing kpt #: 60 total cpu time spent up to now is 260.0 secs Computing kpt #: 61 total cpu time spent up to now is 264.0 secs Computing kpt #: 62 total cpu time spent up to now is 268.2 secs Computing kpt #: 63 total cpu time spent up to now is 272.5 secs Computing kpt #: 64 total cpu time spent up to now is 276.5 secs Computing kpt #: 65 total cpu time spent up to now is 280.4 secs Computing kpt #: 66 total cpu time spent up to now is 284.2 secs Computing kpt #: 67 total cpu time spent up to now is 287.8 secs Computing kpt #: 68 total cpu time spent up to now is 291.3 secs Computing kpt #: 69 total cpu time spent up to now is 294.9 secs Computing kpt #: 70 total cpu time spent up to now is 298.4 secs Computing kpt #: 71 total cpu time spent up to now is 301.9 secs Computing kpt #: 72 total cpu time spent up to now is 305.4 secs Computing kpt #: 73 total cpu time spent up to now is 308.8 secs Computing kpt #: 74 total cpu time spent up to now is 312.4 secs Computing kpt #: 75 total cpu time spent up to now is 315.9 secs Computing kpt #: 76 total cpu time spent up to now is 319.4 secs Computing kpt #: 77 total cpu time spent up to now is 323.0 secs Computing kpt #: 78 total cpu time spent up to now is 326.4 secs Computing kpt #: 79 total cpu time spent up to now is 329.9 secs Computing kpt #: 80 total cpu time spent up to now is 333.3 secs Computing kpt #: 81 total cpu time spent up to now is 336.9 secs Computing kpt #: 82 total cpu time spent up to now is 340.4 secs Computing kpt #: 83 total cpu time spent up to now is 343.9 secs Computing kpt #: 84 total cpu time spent up to now is 347.4 secs Computing kpt #: 85 total cpu time spent up to now is 350.9 secs Computing kpt #: 86 total cpu time spent up to now is 354.8 secs Computing kpt #: 87 total cpu time spent up to now is 358.3 secs Computing kpt #: 88 total cpu time spent up to now is 361.9 secs Computing kpt #: 89 total cpu time spent up to now is 365.4 secs Computing kpt #: 90 total cpu time spent up to now is 369.0 secs Computing kpt #: 91 total cpu time spent up to now is 372.6 secs Computing kpt #: 92 total cpu time spent up to now is 376.1 secs Computing kpt #: 93 total cpu time spent up to now is 379.6 secs Computing kpt #: 94 total cpu time spent up to now is 383.2 secs Computing kpt #: 95 total cpu time spent up to now is 386.7 secs Computing kpt #: 96 total cpu time spent up to now is 390.3 secs Computing kpt #: 97 total cpu time spent up to now is 394.0 secs Computing kpt #: 98 total cpu time spent up to now is 397.7 secs Computing kpt #: 99 total cpu time spent up to now is 401.7 secs Computing kpt #: 100 total cpu time spent up to now is 405.5 secs Computing kpt #: 101 total cpu time spent up to now is 409.2 secs Computing kpt #: 102 total cpu time spent up to now is 412.9 secs Computing kpt #: 103 total cpu time spent up to now is 416.6 secs Computing kpt #: 104 total cpu time spent up to now is 420.3 secs Computing kpt #: 105 total cpu time spent up to now is 424.0 secs Computing kpt #: 106 total cpu time spent up to now is 427.7 secs Computing kpt #: 107 total cpu time spent up to now is 431.2 secs Computing kpt #: 108 total cpu time spent up to now is 434.8 secs Computing kpt #: 109 total cpu time spent up to now is 438.4 secs Computing kpt #: 110 total cpu time spent up to now is 442.0 secs Computing kpt #: 111 total cpu time spent up to now is 445.5 secs Computing kpt #: 112 total cpu time spent up to now is 449.1 secs Computing kpt #: 113 total cpu time spent up to now is 452.6 secs Computing kpt #: 114 total cpu time spent up to now is 456.2 secs Computing kpt #: 115 total cpu time spent up to now is 459.8 secs Computing kpt #: 116 total cpu time spent up to now is 463.3 secs Computing kpt #: 117 total cpu time spent up to now is 466.9 secs Computing kpt #: 118 total cpu time spent up to now is 470.6 secs Computing kpt #: 119 total cpu time spent up to now is 474.3 secs Computing kpt #: 120 total cpu time spent up to now is 477.9 secs Computing kpt #: 121 total cpu time spent up to now is 481.4 secs Computing kpt #: 122 total cpu time spent up to now is 484.9 secs Computing kpt #: 123 total cpu time spent up to now is 488.3 secs Computing kpt #: 124 total cpu time spent up to now is 491.8 secs Computing kpt #: 125 total cpu time spent up to now is 495.1 secs Computing kpt #: 126 total cpu time spent up to now is 498.6 secs Computing kpt #: 127 total cpu time spent up to now is 502.0 secs Computing kpt #: 128 total cpu time spent up to now is 505.5 secs Computing kpt #: 129 total cpu time spent up to now is 509.0 secs Computing kpt #: 130 total cpu time spent up to now is 512.5 secs Computing kpt #: 131 total cpu time spent up to now is 516.1 secs Computing kpt #: 132 total cpu time spent up to now is 519.8 secs Computing kpt #: 133 total cpu time spent up to now is 523.4 secs Computing kpt #: 134 total cpu time spent up to now is 526.9 secs Computing kpt #: 135 total cpu time spent up to now is 530.3 secs Computing kpt #: 136 total cpu time spent up to now is 533.9 secs Computing kpt #: 137 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 538.9 secs Computing kpt #: 138 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 544.0 secs Computing kpt #: 139 total cpu time spent up to now is 548.8 secs Computing kpt #: 140 total cpu time spent up to now is 553.2 secs Computing kpt #: 141 total cpu time spent up to now is 557.8 secs Computing kpt #: 142 total cpu time spent up to now is 562.1 secs Computing kpt #: 143 total cpu time spent up to now is 566.8 secs Computing kpt #: 144 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 571.6 secs Computing kpt #: 145 total cpu time spent up to now is 575.3 secs Computing kpt #: 146 total cpu time spent up to now is 578.8 secs Computing kpt #: 147 total cpu time spent up to now is 582.3 secs Computing kpt #: 148 total cpu time spent up to now is 585.7 secs Computing kpt #: 149 total cpu time spent up to now is 589.2 secs Computing kpt #: 150 total cpu time spent up to now is 592.7 secs Computing kpt #: 151 total cpu time spent up to now is 596.2 secs Computing kpt #: 152 total cpu time spent up to now is 600.2 secs Computing kpt #: 153 total cpu time spent up to now is 604.5 secs Computing kpt #: 154 total cpu time spent up to now is 608.9 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 613.8 secs Computing kpt #: 156 total cpu time spent up to now is 618.4 secs Computing kpt #: 157 total cpu time spent up to now is 622.5 secs Computing kpt #: 158 total cpu time spent up to now is 626.4 secs Computing kpt #: 159 total cpu time spent up to now is 630.6 secs Computing kpt #: 160 total cpu time spent up to now is 634.7 secs Computing kpt #: 161 total cpu time spent up to now is 639.4 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 644.3 secs Computing kpt #: 163 total cpu time spent up to now is 648.3 secs Computing kpt #: 164 total cpu time spent up to now is 651.9 secs Computing kpt #: 165 total cpu time spent up to now is 655.3 secs Computing kpt #: 166 total cpu time spent up to now is 658.7 secs Computing kpt #: 167 total cpu time spent up to now is 662.0 secs Computing kpt #: 168 total cpu time spent up to now is 665.7 secs Computing kpt #: 169 total cpu time spent up to now is 669.4 secs Computing kpt #: 170 total cpu time spent up to now is 673.2 secs Computing kpt #: 171 total cpu time spent up to now is 677.6 secs Computing kpt #: 172 total cpu time spent up to now is 681.7 secs Computing kpt #: 173 total cpu time spent up to now is 685.3 secs Computing kpt #: 174 total cpu time spent up to now is 688.8 secs Computing kpt #: 175 total cpu time spent up to now is 692.3 secs Computing kpt #: 176 total cpu time spent up to now is 695.9 secs Computing kpt #: 177 total cpu time spent up to now is 699.4 secs Computing kpt #: 178 total cpu time spent up to now is 703.7 secs Computing kpt #: 179 total cpu time spent up to now is 707.6 secs Computing kpt #: 180 total cpu time spent up to now is 711.1 secs Computing kpt #: 181 total cpu time spent up to now is 714.5 secs Computing kpt #: 182 total cpu time spent up to now is 717.9 secs Computing kpt #: 183 total cpu time spent up to now is 721.3 secs Computing kpt #: 184 total cpu time spent up to now is 724.8 secs Computing kpt #: 185 total cpu time spent up to now is 728.2 secs Computing kpt #: 186 total cpu time spent up to now is 731.7 secs Computing kpt #: 187 total cpu time spent up to now is 735.1 secs Computing kpt #: 188 total cpu time spent up to now is 738.6 secs Computing kpt #: 189 total cpu time spent up to now is 742.3 secs Computing kpt #: 190 total cpu time spent up to now is 746.0 secs Computing kpt #: 191 total cpu time spent up to now is 749.5 secs Computing kpt #: 192 total cpu time spent up to now is 752.9 secs Computing kpt #: 193 total cpu time spent up to now is 756.9 secs Computing kpt #: 194 total cpu time spent up to now is 760.4 secs Computing kpt #: 195 total cpu time spent up to now is 764.0 secs Computing kpt #: 196 total cpu time spent up to now is 767.5 secs Computing kpt #: 197 total cpu time spent up to now is 770.9 secs Computing kpt #: 198 total cpu time spent up to now is 774.5 secs Computing kpt #: 199 total cpu time spent up to now is 778.1 secs Computing kpt #: 200 total cpu time spent up to now is 782.1 secs Computing kpt #: 201 total cpu time spent up to now is 785.6 secs Computing kpt #: 202 total cpu time spent up to now is 789.2 secs Computing kpt #: 203 total cpu time spent up to now is 792.7 secs Computing kpt #: 204 total cpu time spent up to now is 796.2 secs Computing kpt #: 205 total cpu time spent up to now is 799.6 secs Computing kpt #: 206 total cpu time spent up to now is 803.0 secs Computing kpt #: 207 total cpu time spent up to now is 806.2 secs Computing kpt #: 208 total cpu time spent up to now is 809.5 secs Computing kpt #: 209 total cpu time spent up to now is 812.9 secs Computing kpt #: 210 total cpu time spent up to now is 816.4 secs Computing kpt #: 211 total cpu time spent up to now is 819.9 secs Computing kpt #: 212 total cpu time spent up to now is 823.3 secs Computing kpt #: 213 total cpu time spent up to now is 827.1 secs Computing kpt #: 214 total cpu time spent up to now is 830.9 secs Computing kpt #: 215 total cpu time spent up to now is 834.8 secs Computing kpt #: 216 total cpu time spent up to now is 838.6 secs Computing kpt #: 217 total cpu time spent up to now is 842.5 secs Computing kpt #: 218 total cpu time spent up to now is 846.3 secs Computing kpt #: 219 total cpu time spent up to now is 850.3 secs Computing kpt #: 220 total cpu time spent up to now is 854.4 secs Computing kpt #: 221 total cpu time spent up to now is 858.6 secs Computing kpt #: 222 total cpu time spent up to now is 862.9 secs Computing kpt #: 223 total cpu time spent up to now is 867.2 secs Computing kpt #: 224 total cpu time spent up to now is 871.4 secs Computing kpt #: 225 total cpu time spent up to now is 875.2 secs Computing kpt #: 226 total cpu time spent up to now is 878.8 secs Computing kpt #: 227 total cpu time spent up to now is 882.4 secs Computing kpt #: 228 total cpu time spent up to now is 886.0 secs Computing kpt #: 229 total cpu time spent up to now is 889.4 secs Computing kpt #: 230 total cpu time spent up to now is 892.8 secs Computing kpt #: 231 total cpu time spent up to now is 896.3 secs Computing kpt #: 232 total cpu time spent up to now is 899.7 secs Computing kpt #: 233 total cpu time spent up to now is 903.2 secs Computing kpt #: 234 total cpu time spent up to now is 906.6 secs Computing kpt #: 235 total cpu time spent up to now is 910.2 secs Computing kpt #: 236 total cpu time spent up to now is 914.1 secs Computing kpt #: 237 total cpu time spent up to now is 918.4 secs Computing kpt #: 238 total cpu time spent up to now is 922.3 secs Computing kpt #: 239 total cpu time spent up to now is 925.8 secs Computing kpt #: 240 total cpu time spent up to now is 929.4 secs Computing kpt #: 241 total cpu time spent up to now is 932.8 secs Computing kpt #: 242 total cpu time spent up to now is 936.3 secs Computing kpt #: 243 total cpu time spent up to now is 939.8 secs Computing kpt #: 244 total cpu time spent up to now is 943.2 secs Computing kpt #: 245 total cpu time spent up to now is 946.7 secs Computing kpt #: 246 total cpu time spent up to now is 950.1 secs Computing kpt #: 247 total cpu time spent up to now is 953.5 secs Computing kpt #: 248 total cpu time spent up to now is 957.1 secs Computing kpt #: 249 total cpu time spent up to now is 960.5 secs Computing kpt #: 250 total cpu time spent up to now is 963.8 secs Computing kpt #: 251 total cpu time spent up to now is 967.1 secs Computing kpt #: 252 total cpu time spent up to now is 970.5 secs Computing kpt #: 253 total cpu time spent up to now is 973.9 secs Computing kpt #: 254 total cpu time spent up to now is 977.2 secs Computing kpt #: 255 total cpu time spent up to now is 980.6 secs Computing kpt #: 256 total cpu time spent up to now is 984.0 secs Computing kpt #: 257 total cpu time spent up to now is 987.4 secs Computing kpt #: 258 total cpu time spent up to now is 991.0 secs Computing kpt #: 259 total cpu time spent up to now is 994.5 secs Computing kpt #: 260 total cpu time spent up to now is 998.5 secs Computing kpt #: 261 total cpu time spent up to now is 1003.0 secs Computing kpt #: 262 total cpu time spent up to now is 1007.9 secs Computing kpt #: 263 total cpu time spent up to now is 1012.1 secs Computing kpt #: 264 total cpu time spent up to now is 1015.6 secs Computing kpt #: 265 total cpu time spent up to now is 1019.1 secs Computing kpt #: 266 total cpu time spent up to now is 1022.5 secs Computing kpt #: 267 total cpu time spent up to now is 1025.9 secs Computing kpt #: 268 total cpu time spent up to now is 1029.2 secs Computing kpt #: 269 total cpu time spent up to now is 1032.6 secs Computing kpt #: 270 total cpu time spent up to now is 1035.9 secs Computing kpt #: 271 total cpu time spent up to now is 1039.2 secs Computing kpt #: 272 total cpu time spent up to now is 1042.5 secs Computing kpt #: 273 total cpu time spent up to now is 1045.6 secs Computing kpt #: 274 total cpu time spent up to now is 1049.0 secs Computing kpt #: 275 total cpu time spent up to now is 1052.3 secs Computing kpt #: 276 total cpu time spent up to now is 1055.6 secs Computing kpt #: 277 total cpu time spent up to now is 1059.0 secs Computing kpt #: 278 total cpu time spent up to now is 1062.6 secs Computing kpt #: 279 total cpu time spent up to now is 1067.0 secs Computing kpt #: 280 total cpu time spent up to now is 1070.7 secs Computing kpt #: 281 total cpu time spent up to now is 1074.3 secs Computing kpt #: 282 total cpu time spent up to now is 1078.0 secs Computing kpt #: 283 total cpu time spent up to now is 1082.5 secs Computing kpt #: 284 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1087.5 secs Computing kpt #: 285 total cpu time spent up to now is 1092.1 secs Computing kpt #: 286 total cpu time spent up to now is 1096.6 secs Computing kpt #: 287 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1101.6 secs Computing kpt #: 288 total cpu time spent up to now is 1106.0 secs Computing kpt #: 289 total cpu time spent up to now is 1109.6 secs Computing kpt #: 290 total cpu time spent up to now is 1113.2 secs Computing kpt #: 291 total cpu time spent up to now is 1116.9 secs Computing kpt #: 292 total cpu time spent up to now is 1120.4 secs Computing kpt #: 293 total cpu time spent up to now is 1123.8 secs Computing kpt #: 294 total cpu time spent up to now is 1127.3 secs Computing kpt #: 295 total cpu time spent up to now is 1130.7 secs Computing kpt #: 296 total cpu time spent up to now is 1134.2 secs Computing kpt #: 297 total cpu time spent up to now is 1137.7 secs Computing kpt #: 298 total cpu time spent up to now is 1141.2 secs Computing kpt #: 299 total cpu time spent up to now is 1144.7 secs Computing kpt #: 300 total cpu time spent up to now is 1148.2 secs Computing kpt #: 301 total cpu time spent up to now is 1151.8 secs Computing kpt #: 302 total cpu time spent up to now is 1155.6 secs Computing kpt #: 303 total cpu time spent up to now is 1159.0 secs Computing kpt #: 304 total cpu time spent up to now is 1162.6 secs Computing kpt #: 305 total cpu time spent up to now is 1166.1 secs Computing kpt #: 306 total cpu time spent up to now is 1169.5 secs Computing kpt #: 307 total cpu time spent up to now is 1173.0 secs Computing kpt #: 308 total cpu time spent up to now is 1176.5 secs Computing kpt #: 309 total cpu time spent up to now is 1180.0 secs Computing kpt #: 310 total cpu time spent up to now is 1183.5 secs Computing kpt #: 311 total cpu time spent up to now is 1187.0 secs Computing kpt #: 312 total cpu time spent up to now is 1190.4 secs Computing kpt #: 313 total cpu time spent up to now is 1193.9 secs Computing kpt #: 314 total cpu time spent up to now is 1197.3 secs Computing kpt #: 315 total cpu time spent up to now is 1200.9 secs Computing kpt #: 316 total cpu time spent up to now is 1204.3 secs Computing kpt #: 317 total cpu time spent up to now is 1207.6 secs Computing kpt #: 318 total cpu time spent up to now is 1211.0 secs Computing kpt #: 319 total cpu time spent up to now is 1214.3 secs Computing kpt #: 320 total cpu time spent up to now is 1217.6 secs Computing kpt #: 321 total cpu time spent up to now is 1220.7 secs Computing kpt #: 322 total cpu time spent up to now is 1224.1 secs ethr = 3.57E-11, avg # of iterations = 56.3 total cpu time spent up to now is 1224.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8205 PWs) bands (ev): -3.4203 -3.4203 -1.3188 -1.3188 -0.4585 -0.4585 1.2472 1.2472 2.3437 2.3437 2.4383 2.4383 4.2939 4.2939 4.3353 4.3353 4.5247 4.5247 5.0379 5.0379 5.1247 5.1247 5.4465 5.4465 5.7844 5.7844 6.1609 6.1609 6.6985 6.6985 7.2099 7.2099 7.3569 7.3569 8.1573 8.1573 k = 0.0071 0.0211-0.0000 ( 8197 PWs) bands (ev): -3.4191 -3.4191 -1.3187 -1.3187 -0.4604 -0.4604 1.2475 1.2475 2.3454 2.3454 2.4403 2.4403 4.2969 4.2969 4.3075 4.3075 4.5483 4.5483 5.0346 5.0346 5.1223 5.1223 5.4487 5.4487 5.7813 5.7813 6.1639 6.1639 6.7046 6.7046 7.1911 7.1911 7.3739 7.3739 8.1525 8.1525 k = 0.0143 0.0422-0.0000 ( 8203 PWs) bands (ev): -3.4156 -3.4156 -1.3186 -1.3186 -0.4659 -0.4659 1.2486 1.2486 2.3507 2.3507 2.4462 2.4462 4.2460 4.2460 4.3058 4.3058 4.5972 4.5972 5.0245 5.0245 5.1160 5.1160 5.4552 5.4552 5.7720 5.7720 6.1732 6.1732 6.7227 6.7227 7.1490 7.1490 7.4109 7.4109 8.1385 8.1385 k = 0.0214 0.0633-0.0000 ( 8201 PWs) bands (ev): -3.4097 -3.4097 -1.3184 -1.3184 -0.4750 -0.4750 1.2505 1.2505 2.3595 2.3595 2.4561 2.4561 4.1717 4.1717 4.3206 4.3206 4.6506 4.6506 5.0066 5.0066 5.1081 5.1081 5.4656 5.4656 5.7568 5.7568 6.1885 6.1885 6.7515 6.7515 7.0984 7.0984 7.4535 7.4535 8.1164 8.1164 k = 0.0286 0.0845-0.0000 ( 8203 PWs) bands (ev): -3.4014 -3.4014 -1.3181 -1.3181 -0.4875 -0.4875 1.2531 1.2531 2.3718 2.3718 2.4698 2.4698 4.0916 4.0916 4.3411 4.3411 4.7014 4.7014 4.9809 4.9809 5.1001 5.1001 5.4792 5.4792 5.7362 5.7362 6.2099 6.2099 6.7889 6.7889 7.0452 7.0452 7.4972 7.4972 8.0880 8.0880 k = 0.0357 0.1056-0.0000 ( 8205 PWs) bands (ev): -3.3909 -3.3909 -1.3178 -1.3178 -0.5034 -0.5034 1.2564 1.2564 2.3874 2.3874 2.4873 2.4873 4.0083 4.0083 4.3669 4.3669 4.7468 4.7468 4.9487 4.9487 5.0929 5.0929 5.4955 5.4955 5.7108 5.7108 6.2372 6.2372 6.8316 6.8316 6.9926 6.9926 7.5406 7.5406 8.0559 8.0559 k = 0.0429 0.1267-0.0000 ( 8197 PWs) bands (ev): -3.3782 -3.3782 -1.3174 -1.3174 -0.5223 -0.5223 1.2604 1.2604 2.4064 2.4064 2.5086 2.5086 3.9234 3.9234 4.3979 4.3979 4.7852 4.7852 4.9123 4.9123 5.0862 5.0862 5.5144 5.5144 5.6813 5.6813 6.2701 6.2701 6.8708 6.8708 6.9480 6.9480 7.5835 7.5835 8.0229 8.0229 k = 0.0500 0.1478-0.0000 ( 8193 PWs) bands (ev): -3.3633 -3.3633 -1.3171 -1.3171 -0.5440 -0.5440 1.2650 1.2650 2.4285 2.4285 2.5334 2.5334 3.8376 3.8376 4.4335 4.4335 4.8140 4.8140 4.8752 4.8752 5.0797 5.0797 5.5352 5.5352 5.6485 5.6485 6.3082 6.3082 6.8649 6.8649 6.9507 6.9507 7.6258 7.6258 7.9923 7.9923 k = 0.0572 0.1689-0.0000 ( 8189 PWs) bands (ev): -3.3464 -3.3464 -1.3169 -1.3169 -0.5682 -0.5682 1.2704 1.2704 2.4538 2.4538 2.5617 2.5617 3.7518 3.7518 4.4735 4.4735 4.8148 4.8148 4.8574 4.8574 5.0732 5.0732 5.5566 5.5566 5.6146 5.6146 6.3511 6.3511 6.8219 6.8219 6.9899 6.9899 7.6677 7.6677 7.9678 7.9678 k = 0.0643 0.1900-0.0000 ( 8189 PWs) bands (ev): -3.3275 -3.3275 -1.3168 -1.3168 -0.5947 -0.5947 1.2764 1.2764 2.4819 2.4819 2.5933 2.5933 3.6664 3.6664 4.5173 4.5173 4.7795 4.7795 4.8681 4.8681 5.0664 5.0664 5.5618 5.5618 5.5967 5.5967 6.3982 6.3982 6.7763 6.7763 7.0276 7.0276 7.7093 7.7093 7.9533 7.9533 k = 0.0714 0.2111-0.0000 ( 8197 PWs) bands (ev): -3.3068 -3.3068 -1.3169 -1.3169 -0.6231 -0.6231 1.2830 1.2830 2.5128 2.5128 2.6281 2.6281 3.5821 3.5821 4.5644 4.5644 4.7392 4.7392 4.8777 4.8777 5.0590 5.0590 5.5287 5.5287 5.6176 5.6176 6.4488 6.4488 6.7329 6.7329 7.0556 7.0556 7.7509 7.7509 7.9522 7.9522 k = 0.0786 0.2323-0.0000 ( 8201 PWs) bands (ev): -3.2844 -3.2844 -1.3172 -1.3172 -0.6532 -0.6532 1.2903 1.2903 2.5463 2.5463 2.6658 2.6658 3.4991 3.4991 4.6139 4.6139 4.6999 4.6999 4.8819 4.8819 5.0507 5.0507 5.4891 5.4891 5.6459 5.6459 6.5020 6.5020 6.6931 6.6931 7.0705 7.0705 7.7924 7.7924 7.9671 7.9671 k = 0.0857 0.2534-0.0000 ( 8189 PWs) bands (ev): -3.2605 -3.2605 -1.3177 -1.3177 -0.6845 -0.6845 1.2980 1.2980 2.5821 2.5821 2.7063 2.7063 3.4181 3.4181 4.6523 4.6523 4.6757 4.6757 4.8806 4.8806 5.0414 5.0414 5.4484 5.4484 5.6764 5.6764 6.5558 6.5558 6.6586 6.6586 7.0711 7.0711 7.8338 7.8338 7.9987 7.9987 k = 0.0929 0.2745-0.0000 ( 8181 PWs) bands (ev): -3.2352 -3.2352 -1.3186 -1.3186 -0.7168 -0.7168 1.3064 1.3064 2.6200 2.6200 2.7492 2.7492 3.3393 3.3393 4.6230 4.6230 4.7235 4.7235 4.8744 4.8744 5.0309 5.0309 5.4076 5.4076 5.7084 5.7084 6.5959 6.5959 6.6436 6.6436 7.0586 7.0586 7.8747 7.8747 8.0458 8.0458 k = 0.1000 0.2956-0.0000 ( 8181 PWs) bands (ev): -3.2086 -3.2086 -1.3198 -1.3198 -0.7498 -0.7498 1.3152 1.3152 2.6596 2.6596 2.7944 2.7944 3.2631 3.2631 4.5904 4.5904 4.7783 4.7783 4.8641 4.8641 5.0192 5.0192 5.3672 5.3672 5.7412 5.7412 6.5834 6.5834 6.6861 6.6861 7.0354 7.0354 7.9149 7.9149 8.1055 8.1055 k = 0.1072 0.3167-0.0000 ( 8179 PWs) bands (ev): -3.1810 -3.1810 -1.3214 -1.3214 -0.7833 -0.7833 1.3245 1.3245 2.7006 2.7006 2.8414 2.8414 3.1901 3.1901 4.5608 4.5608 4.8303 4.8303 4.8538 4.8538 5.0063 5.0063 5.3278 5.3278 5.7745 5.7745 6.5600 6.5600 6.7443 6.7443 7.0046 7.0046 7.9542 7.9542 8.1736 8.1736 k = 0.1143 0.3378-0.0000 ( 8189 PWs) bands (ev): -3.1526 -3.1526 -1.3235 -1.3235 -0.8168 -0.8168 1.3343 1.3343 2.7424 2.7424 2.8900 2.8900 3.1208 3.1208 4.5345 4.5345 4.8279 4.8279 4.8946 4.8946 4.9924 4.9924 5.2897 5.2897 5.8076 5.8076 6.5384 6.5384 6.8048 6.8048 6.9690 6.9690 7.9925 7.9925 8.1689 8.1689 k = 0.1214 0.3589-0.0000 ( 8185 PWs) bands (ev): -3.1235 -3.1235 -1.3260 -1.3260 -0.8502 -0.8502 1.3444 1.3444 2.7840 2.7840 2.9397 2.9397 3.0562 3.0562 4.5117 4.5117 4.8070 4.8070 4.9506 4.9506 4.9779 4.9779 5.2531 5.2531 5.8399 5.8399 6.5197 6.5197 6.8659 6.8659 6.9309 6.9309 8.0288 8.0288 8.1053 8.1053 k = 0.1286 0.3801-0.0000 ( 8191 PWs) bands (ev): -3.0940 -3.0940 -1.3289 -1.3289 -0.8833 -0.8833 1.3549 1.3549 2.8227 2.8227 2.9899 2.9899 2.9994 2.9994 4.4927 4.4927 4.7824 4.7824 4.9626 4.9626 5.0068 5.0068 5.2184 5.2184 5.8708 5.8708 6.5040 6.5040 6.8919 6.8919 6.9275 6.9275 8.0342 8.0342 8.0737 8.0737 k = 0.1357 0.4012-0.0000 ( 8189 PWs) bands (ev): -3.0643 -3.0643 -1.3324 -1.3324 -0.9157 -0.9157 1.3658 1.3658 2.8482 2.8482 2.9593 2.9593 3.0414 3.0414 4.4775 4.4775 4.7552 4.7552 4.9473 4.9473 5.0618 5.0618 5.1857 5.1857 5.8994 5.8994 6.4913 6.4913 6.8545 6.8545 6.9885 6.9885 7.9784 7.9784 8.1055 8.1055 k = 0.1429 0.4223-0.0000 ( 8201 PWs) bands (ev): -3.0346 -3.0346 -1.3364 -1.3364 -0.9473 -0.9473 1.3769 1.3769 2.8363 2.8363 2.9614 2.9614 3.0923 3.0923 4.4659 4.4659 4.7255 4.7255 4.9319 4.9319 5.1153 5.1153 5.1553 5.1553 5.9247 5.9247 6.4814 6.4814 6.8196 6.8196 7.0493 7.0493 7.9226 7.9226 8.1385 8.1385 k = 0.1500 0.4434-0.0000 ( 8206 PWs) bands (ev): -3.0052 -3.0052 -1.3409 -1.3409 -0.9779 -0.9779 1.3883 1.3883 2.7979 2.7979 2.9941 2.9941 3.1427 3.1427 4.4581 4.4581 4.6940 4.6940 4.9165 4.9165 5.1272 5.1272 5.1669 5.1669 5.9459 5.9459 6.4744 6.4744 6.7885 6.7885 7.1096 7.1096 7.8702 7.8702 8.1656 8.1656 k = 0.1572 0.4645-0.0000 ( 8190 PWs) bands (ev): -2.9763 -2.9763 -1.3459 -1.3459 -1.0073 -1.0073 1.4000 1.4000 2.7557 2.7557 3.0347 3.0347 3.1922 3.1922 4.4536 4.4536 4.6609 4.6609 4.9014 4.9014 5.1016 5.1016 5.2160 5.2160 5.9620 5.9620 6.4699 6.4699 6.7624 6.7624 7.1693 7.1693 7.8214 7.8214 8.1657 8.1657 k = 0.1643 0.4856-0.0000 ( 8182 PWs) bands (ev): -2.9481 -2.9481 -1.3513 -1.3513 -1.0354 -1.0354 1.4118 1.4118 2.7156 2.7156 3.0771 3.0771 3.2402 3.2402 4.4524 4.4524 4.6266 4.6266 4.8866 4.8866 5.0787 5.0787 5.2623 5.2623 5.9723 5.9723 6.4681 6.4681 6.7423 6.7423 7.2282 7.2282 7.7766 7.7766 8.1238 8.1238 k = 0.1715 0.5067-0.0000 ( 8186 PWs) bands (ev): -2.9209 -2.9209 -1.3572 -1.3572 -1.0619 -1.0619 1.4238 1.4238 2.6795 2.6795 3.1193 3.1193 3.2862 3.2862 4.4539 4.4539 4.5916 4.5916 4.8721 4.8721 5.0584 5.0584 5.3053 5.3053 5.9762 5.9762 6.4688 6.4688 6.7286 6.7286 7.2863 7.2863 7.7359 7.7359 8.0690 8.0690 k = 0.1786 0.5279-0.0000 ( 8184 PWs) bands (ev): -2.8950 -2.8950 -1.3635 -1.3635 -1.0868 -1.0868 1.4359 1.4359 2.6478 2.6478 3.1606 3.1606 3.3299 3.3299 4.4572 4.4572 4.5569 4.5569 4.8581 4.8581 5.0409 5.0409 5.3448 5.3448 5.9737 5.9737 6.4719 6.4719 6.7216 6.7216 7.3434 7.3434 7.6994 7.6994 8.0118 8.0118 k = 0.1857 0.5490-0.0000 ( 8184 PWs) bands (ev): -2.8705 -2.8705 -1.3702 -1.3702 -1.1099 -1.1099 1.4480 1.4480 2.6211 2.6211 3.2004 3.2004 3.3706 3.3706 4.4602 4.4602 4.5243 4.5243 4.8446 4.8446 5.0262 5.0262 5.3804 5.3804 5.9653 5.9653 6.4772 6.4772 6.7211 6.7211 7.3990 7.3990 7.6678 7.6678 7.9548 7.9548 k = 0.1929 0.5701-0.0000 ( 8180 PWs) bands (ev): -2.8477 -2.8477 -1.3772 -1.3772 -1.1312 -1.1312 1.4603 1.4603 2.5996 2.5996 3.2383 3.2383 3.4080 3.4080 4.4549 4.4549 4.5019 4.5019 4.8318 4.8318 5.0144 5.0144 5.4118 5.4118 5.9516 5.9516 6.4846 6.4846 6.7265 6.7265 7.4520 7.4520 7.6417 7.6417 7.8989 7.8989 k = 0.2000 0.5912-0.0000 ( 8182 PWs) bands (ev): -2.8267 -2.8267 -1.3845 -1.3845 -1.1505 -1.1505 1.4725 1.4725 2.5834 2.5834 3.2738 3.2738 3.4417 3.4417 4.4312 4.4312 4.4994 4.4994 4.8195 4.8195 5.0053 5.0053 5.4388 5.4388 5.9338 5.9338 6.4940 6.4940 6.7369 6.7369 7.4994 7.4994 7.6240 7.6240 7.8449 7.8449 k = 0.2072 0.6123-0.0000 ( 8184 PWs) bands (ev): -2.8078 -2.8078 -1.3921 -1.3921 -1.1678 -1.1678 1.4847 1.4847 2.5726 2.5726 3.3067 3.3067 3.4713 3.4713 4.3992 4.3992 4.5066 4.5066 4.8079 4.8079 4.9992 4.9992 5.4610 5.4610 5.9130 5.9130 6.5048 6.5048 6.7515 6.7515 7.5316 7.5316 7.6226 7.6226 7.7947 7.7947 k = 0.2143 0.6334-0.0000 ( 8190 PWs) bands (ev): -2.7911 -2.7911 -1.3999 -1.3999 -1.1829 -1.1829 1.4969 1.4969 2.5672 2.5672 3.3366 3.3366 3.4964 3.4964 4.3659 4.3659 4.5162 4.5162 4.7970 4.7970 4.9959 4.9959 5.4783 5.4783 5.8902 5.8902 6.5169 6.5169 6.7697 6.7697 7.5392 7.5392 7.6406 7.6406 7.7544 7.7544 k = 0.2215 0.6546-0.0000 ( 8190 PWs) bands (ev): -2.7768 -2.7768 -1.4078 -1.4078 -1.1959 -1.1959 1.5091 1.5091 2.5673 2.5673 3.3632 3.3632 3.5167 3.5167 4.3335 4.3335 4.5263 4.5263 4.7867 4.7867 4.9954 4.9954 5.4906 5.4906 5.8662 5.8662 6.5296 6.5296 6.7908 6.7908 7.5338 7.5338 7.6431 7.6431 7.7478 7.7478 k = 0.2286 0.6757-0.0000 ( 8192 PWs) bands (ev): -2.7648 -2.7648 -1.4158 -1.4158 -1.2067 -1.2067 1.5211 1.5211 2.5729 2.5729 3.3861 3.3861 3.5318 3.5318 4.3027 4.3027 4.5358 4.5358 4.7772 4.7772 4.9978 4.9978 5.4977 5.4977 5.8419 5.8419 6.5425 6.5425 6.8145 6.8145 7.5251 7.5251 7.6133 7.6133 7.7818 7.7818 k = 0.2358 0.6968-0.0000 ( 8194 PWs) bands (ev): -2.7555 -2.7555 -1.4239 -1.4239 -1.2152 -1.2152 1.5329 1.5329 2.5838 2.5838 3.4052 3.4052 3.5416 3.5416 4.2743 4.2743 4.5443 4.5443 4.7683 4.7683 5.0030 5.0030 5.4998 5.4998 5.8175 5.8175 6.5548 6.5548 6.8405 6.8405 7.5125 7.5125 7.5790 7.5790 7.8290 7.8290 k = 0.2429 0.7179-0.0000 ( 8202 PWs) bands (ev): -2.7487 -2.7487 -1.4320 -1.4320 -1.2214 -1.2214 1.5446 1.5446 2.6000 2.6000 3.4199 3.4199 3.5458 3.5458 4.2489 4.2489 4.5514 4.5514 4.7600 4.7600 5.0111 5.0111 5.4969 5.4969 5.7932 5.7932 6.5659 6.5659 6.8687 6.8687 7.4884 7.4884 7.5577 7.5577 7.8794 7.8794 k = 0.2500 0.7390-0.0000 ( 8210 PWs) bands (ev): -2.7445 -2.7445 -1.4400 -1.4400 -1.2253 -1.2253 1.5561 1.5561 2.6212 2.6212 3.4303 3.4303 3.5443 3.5443 4.2270 4.2270 4.5569 4.5569 4.7522 4.7522 5.0219 5.0219 5.4892 5.4892 5.7691 5.7691 6.5751 6.5751 6.8991 6.8991 7.4520 7.4520 7.5528 7.5528 7.9299 7.9299 k = 0.2572 0.7601-0.0000 ( 8220 PWs) bands (ev): -2.7429 -2.7429 -1.4480 -1.4480 -1.2269 -1.2269 1.5674 1.5674 2.6472 2.6472 3.4359 3.4359 3.5370 3.5370 4.2092 4.2092 4.5607 4.5607 4.7449 4.7449 5.0357 5.0357 5.4770 5.4770 5.7449 5.7449 6.5818 6.5818 6.9317 6.9317 7.4111 7.4111 7.5573 7.5573 7.9785 7.9785 k = 0.2643 0.7812-0.0000 ( 8210 PWs) bands (ev): -2.7439 -2.7439 -1.4558 -1.4558 -1.2262 -1.2262 1.5785 1.5785 2.6777 2.6777 3.4369 3.4369 3.5241 3.5241 4.1957 4.1957 4.5628 4.5628 4.7380 4.7380 5.0522 5.0522 5.4605 5.4605 5.7204 5.7204 6.5852 6.5852 6.9666 6.9666 7.3695 7.3695 7.5677 7.5677 8.0231 8.0231 k = 0.2715 0.8024-0.0000 ( 8208 PWs) bands (ev): -2.7473 -2.7473 -1.4635 -1.4635 -1.2232 -1.2232 1.5892 1.5892 2.7123 2.7123 3.4333 3.4333 3.5058 3.5058 4.1867 4.1867 4.5630 4.5630 4.7313 4.7313 5.0717 5.0717 5.4403 5.4403 5.6952 5.6952 6.5850 6.5850 7.0036 7.0036 7.3287 7.3287 7.5828 7.5828 8.0600 8.0600 k = 0.2786 0.8235-0.0000 ( 8202 PWs) bands (ev): -2.7532 -2.7532 -1.4710 -1.4710 -1.2180 -1.2180 1.5997 1.5997 2.7506 2.7506 3.4252 3.4252 3.4826 3.4826 4.1823 4.1823 4.5615 4.5615 4.7247 4.7247 5.0940 5.0940 5.4165 5.4165 5.6689 5.6689 6.5807 6.5807 7.0427 7.0427 7.2894 7.2894 7.6023 7.6023 8.0835 8.0835 k = 0.2786 0.8235-0.0000 ( 8202 PWs) bands (ev): -2.7532 -2.7532 -1.4710 -1.4710 -1.2180 -1.2180 1.5997 1.5997 2.7506 2.7506 3.4252 3.4252 3.4826 3.4826 4.1823 4.1823 4.5615 4.5615 4.7247 4.7247 5.0940 5.0940 5.4165 5.4165 5.6689 5.6689 6.5807 6.5807 7.0427 7.0427 7.2894 7.2894 7.6023 7.6023 8.0835 8.0835 k = 0.2572 0.8235-0.0000 ( 8213 PWs) bands (ev): -2.7512 -2.7512 -1.4685 -1.4685 -1.2198 -1.2198 1.5961 1.5961 2.7376 2.7376 3.4274 3.4274 3.4929 3.4929 4.1773 4.1773 4.5667 4.5667 4.7273 4.7273 5.0866 5.0866 5.4244 5.4244 5.6788 5.6788 6.5778 6.5778 7.0315 7.0315 7.2932 7.2932 7.6064 7.6064 8.0804 8.0804 k = 0.2358 0.8235-0.0000 ( 8215 PWs) bands (ev): -2.7496 -2.7496 -1.4656 -1.4656 -1.2212 -1.2212 1.5921 1.5921 2.7237 2.7237 3.4284 3.4284 3.5072 3.5072 4.1622 4.1622 4.5796 4.5796 4.7309 4.7309 5.0790 5.0790 5.4323 5.4323 5.6918 5.6918 6.5651 6.5651 7.0227 7.0227 7.2816 7.2816 7.6310 7.6310 8.0808 8.0808 k = 0.2143 0.8235-0.0000 ( 8212 PWs) bands (ev): -2.7483 -2.7483 -1.4625 -1.4625 -1.2224 -1.2224 1.5876 1.5876 2.7095 2.7095 3.4287 3.4287 3.5242 3.5242 4.1392 4.1392 4.5981 4.5981 4.7354 4.7354 5.0716 5.0716 5.4400 5.4400 5.7078 5.7078 6.5435 6.5435 7.0160 7.0160 7.2595 7.2595 7.6707 7.6707 8.0852 8.0852 k = 0.1929 0.8235-0.0000 ( 8208 PWs) bands (ev): -2.7473 -2.7473 -1.4591 -1.4591 -1.2233 -1.2233 1.5829 1.5829 2.6953 2.6953 3.4287 3.4287 3.5431 3.5431 4.1111 4.1111 4.6197 4.6197 4.7405 4.7405 5.0646 5.0646 5.4474 5.4474 5.7265 5.7265 6.5148 6.5148 7.0105 7.0105 7.2321 7.2321 7.7192 7.7192 8.0938 8.0938 k = 0.1715 0.8235-0.0000 ( 8204 PWs) bands (ev): -2.7465 -2.7465 -1.4558 -1.4558 -1.2240 -1.2240 1.5782 1.5782 2.6818 2.6818 3.4285 3.4285 3.5635 3.5635 4.0798 4.0798 4.6423 4.6423 4.7463 4.7463 5.0581 5.0581 5.4542 5.4542 5.7479 5.7479 6.4807 6.4807 7.0054 7.0054 7.2033 7.2033 7.7721 7.7721 8.1061 8.1061 k = 0.1500 0.8235-0.0000 ( 8208 PWs) bands (ev): -2.7459 -2.7459 -1.4525 -1.4525 -1.2245 -1.2245 1.5736 1.5736 2.6691 2.6691 3.4281 3.4281 3.5849 3.5849 4.0471 4.0471 4.6643 4.6643 4.7525 4.7525 5.0522 5.0522 5.4603 5.4603 5.7716 5.7716 6.4431 6.4431 7.0002 7.0002 7.1752 7.1752 7.8258 7.8258 8.1213 8.1213 k = 0.1286 0.8235-0.0000 ( 8205 PWs) bands (ev): -2.7455 -2.7455 -1.4494 -1.4494 -1.2248 -1.2248 1.5693 1.5693 2.6577 2.6577 3.4277 3.4277 3.6070 3.6070 4.0140 4.0140 4.6845 4.6845 4.7589 4.7589 5.0472 5.0472 5.4656 5.4656 5.7970 5.7970 6.4038 6.4038 6.9947 6.9947 7.1493 7.1493 7.8778 7.8778 8.1384 8.1384 k = 0.1072 0.8235-0.0000 ( 8206 PWs) bands (ev): -2.7451 -2.7451 -1.4466 -1.4466 -1.2251 -1.2251 1.5653 1.5653 2.6477 2.6477 3.4271 3.4271 3.6292 3.6292 3.9817 3.9817 4.7020 4.7020 4.7654 4.7654 5.0430 5.0430 5.4701 5.4701 5.8235 5.8235 6.3645 6.3645 6.9888 6.9888 7.1263 7.1263 7.9259 7.9259 8.1560 8.1560 k = 0.0857 0.8235-0.0000 ( 8190 PWs) bands (ev): -2.7449 -2.7449 -1.4442 -1.4442 -1.2252 -1.2252 1.5619 1.5619 2.6394 2.6394 3.4266 3.4266 3.6511 3.6511 3.9512 3.9512 4.7162 4.7162 4.7718 4.7718 5.0396 5.0396 5.4738 5.4738 5.8501 5.8501 6.3268 6.3268 6.9831 6.9831 7.1068 7.1068 7.9680 7.9680 8.1727 8.1727 k = 0.0643 0.8235-0.0000 ( 8201 PWs) bands (ev): -2.7448 -2.7448 -1.4422 -1.4422 -1.2253 -1.2253 1.5592 1.5592 2.6327 2.6327 3.4260 3.4260 3.6719 3.6719 3.9234 3.9234 4.7270 4.7270 4.7776 4.7776 5.0371 5.0371 5.4766 5.4766 5.8752 5.8752 6.2927 6.2927 6.9780 6.9780 7.0914 7.0914 8.0026 8.0026 8.1874 8.1874 k = 0.0429 0.8235-0.0000 ( 8196 PWs) bands (ev): -2.7447 -2.7447 -1.4408 -1.4408 -1.2254 -1.2254 1.5571 1.5571 2.6280 2.6280 3.4256 3.4256 3.6901 3.6901 3.9001 3.9001 4.7344 4.7344 4.7824 4.7824 5.0354 5.0354 5.4785 5.4785 5.8968 5.8968 6.2647 6.2647 6.9739 6.9739 7.0801 7.0801 8.0282 8.0282 8.1988 8.1988 k = 0.0214 0.8235-0.0000 ( 8194 PWs) bands (ev): -2.7447 -2.7447 -1.4399 -1.4399 -1.2254 -1.2254 1.5559 1.5559 2.6251 2.6251 3.4254 3.4254 3.7033 3.7033 3.8838 3.8838 4.7386 4.7386 4.7855 4.7855 5.0343 5.0343 5.4797 5.4797 5.9117 5.9117 6.2457 6.2457 6.9713 6.9713 7.0733 7.0733 8.0440 8.0440 8.2060 8.2060 k = 0.0000 0.8235-0.0000 ( 8184 PWs) bands (ev): -2.7446 -2.7446 -1.4396 -1.4396 -1.2254 -1.2254 1.5555 1.5555 2.6241 2.6241 3.4253 3.4253 3.7082 3.7082 3.8778 3.8778 4.7400 4.7400 4.7866 4.7866 5.0340 5.0340 5.4801 5.4801 5.9171 5.9171 6.2390 6.2390 6.9704 6.9704 7.0710 7.0710 8.0493 8.0493 8.2085 8.2085 k = 0.0000 0.8235-0.0000 ( 8184 PWs) bands (ev): -2.7446 -2.7446 -1.4396 -1.4396 -1.2254 -1.2254 1.5555 1.5555 2.6241 2.6241 3.4253 3.4253 3.7082 3.7082 3.8778 3.8778 4.7400 4.7400 4.7866 4.7866 5.0340 5.0340 5.4801 5.4801 5.9171 5.9171 6.2390 6.2390 6.9704 6.9704 7.0710 7.0710 8.0493 8.0493 8.2085 8.2085 k = 0.0000 0.8235 0.0224 ( 8190 PWs) bands (ev): -2.7442 -2.7442 -1.4575 -1.4575 -1.2061 -1.2061 1.5526 1.5526 2.6261 2.6261 3.4259 3.4259 3.7107 3.7107 3.8773 3.8773 4.7388 4.7388 4.7853 4.7853 5.0321 5.0321 5.4742 5.4742 5.9200 5.9200 6.2402 6.2402 6.9721 6.9721 7.0696 7.0696 8.0482 8.0482 8.2103 8.2103 k = 0.0000 0.8235 0.0448 ( 8190 PWs) bands (ev): -2.7428 -2.7428 -1.4993 -1.4993 -1.1599 -1.1599 1.5440 1.5440 2.6321 2.6321 3.4279 3.4279 3.7181 3.7181 3.8757 3.8757 4.7350 4.7350 4.7813 4.7813 5.0265 5.0265 5.4571 5.4571 5.9280 5.9280 6.2436 6.2436 6.9771 6.9771 7.0654 7.0654 8.0449 8.0449 8.2159 8.2159 k = 0.0000 0.8235 0.0671 ( 8198 PWs) bands (ev): -2.7405 -2.7405 -1.5506 -1.5506 -1.1016 -1.1016 1.5299 1.5299 2.6421 2.6421 3.4310 3.4310 3.7303 3.7303 3.8730 3.8730 4.7287 4.7287 4.7748 4.7748 5.0176 5.0176 5.4300 5.4300 5.9401 5.9401 6.2491 6.2491 6.9850 6.9850 7.0584 7.0584 8.0397 8.0397 8.2248 8.2248 k = 0.0000 0.8235 0.0895 ( 8212 PWs) bands (ev): -2.7372 -2.7372 -1.6049 -1.6049 -1.0373 -1.0373 1.5105 1.5105 2.6561 2.6561 3.4350 3.4350 3.7472 3.7472 3.8694 3.8694 4.7197 4.7197 4.7660 4.7660 5.0056 5.0056 5.3944 5.3944 5.9550 5.9550 6.2564 6.2564 6.9950 6.9950 7.0488 7.0488 8.0329 8.0329 8.2363 8.2363 k = 0.0000 0.8235 0.1119 ( 8204 PWs) bands (ev): -2.7331 -2.7331 -1.6599 -1.6599 -0.9696 -0.9696 1.4860 1.4860 2.6740 2.6740 3.4397 3.4397 3.7683 3.7683 3.8651 3.8651 4.7080 4.7080 4.7550 4.7550 4.9912 4.9912 5.3520 5.3520 5.9714 5.9714 6.2652 6.2652 7.0056 7.0056 7.0375 7.0375 8.0251 8.0251 8.2492 8.2492 k = 0.0000 0.8235 0.1343 ( 8208 PWs) bands (ev): -2.7279 -2.7279 -1.7145 -1.7145 -0.8996 -0.8996 1.4569 1.4569 2.6957 2.6957 3.4448 3.4448 3.7931 3.7931 3.8604 3.8604 4.6936 4.6936 4.7421 4.7421 4.9748 4.9748 5.3039 5.3039 5.9884 5.9884 6.2749 6.2749 7.0097 7.0097 7.0309 7.0309 8.0171 8.0171 8.2618 8.2618 k = 0.0000 0.8235 0.1567 ( 8202 PWs) bands (ev): -2.7218 -2.7218 -1.7682 -1.7682 -0.8279 -0.8279 1.4235 1.4235 2.7212 2.7212 3.4503 3.4503 3.8197 3.8197 3.8567 3.8567 4.6767 4.6767 4.7275 4.7275 4.9570 4.9570 5.2515 5.2515 6.0053 6.0053 6.2851 6.2851 6.9975 6.9975 7.0383 7.0383 8.0098 8.0098 8.2721 8.2721 k = 0.0000 0.8235 0.1790 ( 8198 PWs) bands (ev): -2.7148 -2.7148 -1.8207 -1.8207 -0.7548 -0.7548 1.3862 1.3862 2.7503 2.7503 3.4560 3.4560 3.8373 3.8373 3.8645 3.8645 4.6576 4.6576 4.7112 4.7112 4.9382 4.9382 5.1957 5.1957 6.0214 6.0214 6.2953 6.2953 6.9795 6.9795 7.0491 7.0491 8.0041 8.0041 8.2791 8.2791 k = 0.0000 0.8235 0.2014 ( 8204 PWs) bands (ev): -2.7067 -2.7067 -1.8718 -1.8718 -0.6805 -0.6805 1.3454 1.3454 2.7829 2.7829 3.4617 3.4617 3.8355 3.8355 3.8934 3.8934 4.6366 4.6366 4.6933 4.6933 4.9187 4.9187 5.1375 5.1375 6.0363 6.0363 6.3049 6.3049 6.9603 6.9603 7.0589 7.0589 8.0005 8.0005 8.2832 8.2832 k = 0.0000 0.8235 0.2238 ( 8214 PWs) bands (ev): -2.6976 -2.6976 -1.9214 -1.9214 -0.6054 -0.6054 1.3012 1.3012 2.8189 2.8189 3.4675 3.4675 3.8296 3.8296 3.9276 3.9276 4.6143 4.6143 4.6740 4.6740 4.8986 4.8986 5.0779 5.0779 6.0498 6.0498 6.3134 6.3134 6.9414 6.9414 7.0666 7.0666 7.9996 7.9996 8.2860 8.2860 k = 0.0000 0.8235 0.2462 ( 8216 PWs) bands (ev): -2.6875 -2.6875 -1.9695 -1.9695 -0.5296 -0.5296 1.2542 1.2542 2.8580 2.8580 3.4732 3.4732 3.8231 3.8231 3.9628 3.9628 4.5913 4.5913 4.6532 4.6532 4.8778 4.8778 5.0181 5.0181 6.0616 6.0616 6.3202 6.3202 6.9242 6.9242 7.0718 7.0718 8.0014 8.0014 8.2891 8.2891 k = 0.0000 0.8235 0.2685 ( 8226 PWs) bands (ev): -2.6763 -2.6763 -2.0160 -2.0160 -0.4531 -0.4531 1.2045 1.2045 2.9002 2.9002 3.4788 3.4788 3.8166 3.8166 3.9974 3.9974 4.5682 4.5682 4.6314 4.6314 4.8557 4.8557 4.9599 4.9599 6.0715 6.0715 6.3248 6.3248 6.9099 6.9099 7.0744 7.0744 8.0061 8.0061 8.2935 8.2935 k = 0.0000 0.8235 0.2909 ( 8230 PWs) bands (ev): -2.6640 -2.6640 -2.0609 -2.0609 -0.3763 -0.3763 1.1523 1.1523 2.9450 2.9450 3.4841 3.4841 3.8105 3.8105 4.0298 4.0298 4.5457 4.5457 4.6089 4.6089 4.8304 4.8304 4.9058 4.9058 6.0796 6.0796 6.3267 6.3267 6.8994 6.8994 7.0747 7.0747 8.0135 8.0135 8.2997 8.2997 k = 0.0000 0.8235 0.3133 ( 8216 PWs) bands (ev): -2.6506 -2.6506 -2.1042 -2.1042 -0.2992 -0.2992 1.0978 1.0978 2.9922 2.9922 3.4892 3.4892 3.8051 3.8051 4.0583 4.0583 4.5243 4.5243 4.5866 4.5866 4.7981 4.7981 4.8610 4.8610 6.0861 6.0861 6.3256 6.3256 6.8935 6.8935 7.0730 7.0730 8.0235 8.0235 8.3073 8.3073 k = 0.0000 0.8235 0.3357 ( 8214 PWs) bands (ev): -2.6361 -2.6361 -2.1459 -2.1459 -0.2220 -0.2220 1.0412 1.0412 3.0414 3.0414 3.4937 3.4937 3.8007 3.8007 4.0807 4.0807 4.5046 4.5046 4.5656 4.5656 4.7569 4.7569 4.8283 4.8283 6.0914 6.0914 6.3212 6.3212 6.8923 6.8923 7.0698 7.0698 8.0360 8.0360 8.3157 8.3157 k = 0.0000 0.8235 0.3581 ( 8212 PWs) bands (ev): -2.6204 -2.6204 -2.1859 -2.1859 -0.1448 -0.1448 0.9827 0.9827 3.0922 3.0922 3.4976 3.4976 3.7976 3.7976 4.0946 4.0946 4.4872 4.4872 4.5477 4.5477 4.7122 4.7122 4.8032 4.8032 6.0961 6.0961 6.3134 6.3134 6.8957 6.8957 7.0657 7.0657 8.0509 8.0509 8.3238 8.3238 k = 0.0000 0.8235 0.3804 ( 8214 PWs) bands (ev): -2.6035 -2.6035 -2.2243 -2.2243 -0.0678 -0.0678 0.9223 0.9223 3.1438 3.1438 3.5005 3.5005 3.7962 3.7962 4.0975 4.0975 4.4726 4.4726 4.5349 4.5349 4.6695 4.6695 4.7812 4.7812 6.1009 6.1009 6.3024 6.3024 6.9033 6.9033 7.0608 7.0608 8.0681 8.0681 8.3303 8.3303 k = 0.0000 0.8235 0.4028 ( 8204 PWs) bands (ev): -2.5854 -2.5854 -2.2611 -2.2611 0.0089 0.0089 0.8602 0.8602 3.1957 3.1957 3.5021 3.5021 3.7971 3.7971 4.0883 4.0883 4.4608 4.4608 4.5282 4.5282 4.6316 4.6316 4.7604 4.7604 6.1063 6.1063 6.2885 6.2885 6.9143 6.9143 7.0554 7.0554 8.0878 8.0878 8.3339 8.3339 k = 0.0000 0.8235 0.4252 ( 8208 PWs) bands (ev): -2.5661 -2.5661 -2.2964 -2.2964 0.0852 0.0852 0.7964 0.7964 3.2468 3.2468 3.5019 3.5019 3.8007 3.8007 4.0673 4.0673 4.4522 4.4522 4.5261 4.5261 4.6013 4.6013 4.7400 4.7400 6.1130 6.1130 6.2721 6.2721 6.9280 6.9280 7.0494 7.0494 8.1099 8.1099 8.3332 8.3332 k = 0.0000 0.8235 0.4476 ( 8212 PWs) bands (ev): -2.5454 -2.5454 -2.3300 -2.3300 0.1609 0.1609 0.7310 0.7310 3.2960 3.2960 3.4993 3.4993 3.8080 3.8080 4.0370 4.0370 4.4468 4.4468 4.5219 4.5219 4.5845 4.5845 4.7196 4.7196 6.1216 6.1216 6.2539 6.2539 6.9432 6.9432 7.0428 7.0428 8.1343 8.1343 8.3270 8.3270 k = 0.0000 0.8235 0.4700 ( 8208 PWs) bands (ev): -2.5234 -2.5234 -2.3621 -2.3621 0.2358 0.2358 0.6641 0.6641 3.3419 3.3419 3.4935 3.4935 3.8198 3.8198 4.0008 4.0008 4.4450 4.4450 4.5089 4.5089 4.5858 4.5858 4.6991 4.6991 6.1323 6.1323 6.2346 6.2346 6.9591 6.9591 7.0351 7.0351 8.1607 8.1607 8.3148 8.3148 k = 0.0000 0.8235 0.4923 ( 8212 PWs) bands (ev): -2.5001 -2.5001 -2.3926 -2.3926 0.3099 0.3099 0.5958 0.5958 3.3831 3.3831 3.4835 3.4835 3.8370 3.8370 3.9622 3.9622 4.4469 4.4469 4.4917 4.4917 4.5988 4.5988 4.6784 4.6784 6.1451 6.1451 6.2149 6.2149 6.9749 6.9749 7.0261 7.0261 8.1889 8.1889 8.2966 8.2966 k = 0.0000 0.8235 0.5147 ( 8212 PWs) bands (ev): -2.4754 -2.4754 -2.4217 -2.4217 0.3831 0.3831 0.5261 0.5261 3.4183 3.4183 3.4682 3.4682 3.8603 3.8603 3.9242 3.9242 4.4527 4.4527 4.4755 4.4755 4.6168 4.6168 4.6575 4.6575 6.1602 6.1602 6.1955 6.1955 6.9899 6.9899 7.0157 7.0157 8.2179 8.2179 8.2733 8.2733 k = 0.0000 0.8235 0.5371 ( 8204 PWs) bands (ev): -2.4493 -2.4493 -2.4493 -2.4493 0.4552 0.4552 0.4552 0.4552 3.4467 3.4467 3.4467 3.4467 3.8896 3.8896 3.8896 3.8896 4.4623 4.4623 4.4623 4.4623 4.6367 4.6367 4.6367 4.6367 6.1771 6.1771 6.1771 6.1771 7.0036 7.0036 7.0036 7.0036 8.2465 8.2465 8.2465 8.2465 k = 0.0000 0.8235 0.5371 ( 8204 PWs) bands (ev): -2.4493 -2.4493 -2.4493 -2.4493 0.4552 0.4552 0.4552 0.4552 3.4467 3.4467 3.4467 3.4467 3.8896 3.8896 3.8896 3.8896 4.4623 4.4623 4.4623 4.4623 4.6367 4.6367 4.6367 4.6367 6.1771 6.1771 6.1771 6.1771 7.0036 7.0036 7.0036 7.0036 8.2465 8.2465 8.2465 8.2465 k = 0.0214 0.8235 0.5371 ( 8214 PWs) bands (ev): -2.4496 -2.4496 -2.4490 -2.4490 0.4542 0.4542 0.4555 0.4555 3.4484 3.4484 3.4485 3.4485 3.8898 3.8898 3.8902 3.8902 4.4478 4.4478 4.4667 4.4667 4.6302 4.6302 4.6524 4.6524 6.1742 6.1742 6.1772 6.1772 7.0028 7.0028 7.0034 7.0034 8.2464 8.2464 8.2497 8.2497 k = 0.0429 0.8235 0.5371 ( 8212 PWs) bands (ev): -2.4500 -2.4500 -2.4488 -2.4488 0.4527 0.4527 0.4553 0.4553 3.4536 3.4536 3.4539 3.4539 3.8905 3.8905 3.8913 3.8913 4.4271 4.4271 4.4594 4.4594 4.6344 4.6344 4.6735 4.6735 6.1687 6.1687 6.1746 6.1746 7.0010 7.0010 7.0022 7.0022 8.2493 8.2493 8.2560 8.2560 k = 0.0643 0.8235 0.5371 ( 8218 PWs) bands (ev): -2.4504 -2.4504 -2.4486 -2.4486 0.4506 0.4506 0.4544 0.4544 3.4622 3.4622 3.4626 3.4626 3.8917 3.8917 3.8930 3.8930 4.4030 4.4030 4.4427 4.4427 4.6471 4.6471 4.6969 4.6969 6.1607 6.1607 6.1694 6.1694 6.9981 6.9981 7.0000 7.0000 8.2548 8.2548 8.2651 8.2651 k = 0.0857 0.8235 0.5371 ( 8210 PWs) bands (ev): -2.4509 -2.4509 -2.4485 -2.4485 0.4481 0.4481 0.4529 0.4529 3.4739 3.4739 3.4745 3.4745 3.8934 3.8934 3.8952 3.8952 4.3775 4.3775 4.4207 4.4207 4.6643 4.6643 4.7208 4.7208 6.1507 6.1507 6.1620 6.1620 6.9941 6.9941 6.9968 6.9968 8.2626 8.2626 8.2768 8.2768 k = 0.1072 0.8235 0.5371 ( 8206 PWs) bands (ev): -2.4514 -2.4514 -2.4485 -2.4485 0.4451 0.4451 0.4509 0.4509 3.4886 3.4886 3.4892 3.4892 3.8954 3.8954 3.8978 3.8978 4.3519 4.3519 4.3964 4.3964 4.6831 4.6831 4.7440 4.7440 6.1392 6.1392 6.1526 6.1526 6.9888 6.9888 6.9924 6.9924 8.2720 8.2720 8.2904 8.2904 k = 0.1286 0.8235 0.5371 ( 8206 PWs) bands (ev): -2.4519 -2.4519 -2.4486 -2.4486 0.4417 0.4417 0.4484 0.4484 3.5057 3.5057 3.5064 3.5064 3.8974 3.8974 3.9005 3.9005 4.3272 4.3272 4.3718 4.3718 4.7017 4.7017 4.7656 4.7656 6.1268 6.1268 6.1420 6.1420 6.9824 6.9824 6.9869 6.9869 8.2822 8.2822 8.3053 8.3053 k = 0.1500 0.8235 0.5371 ( 8206 PWs) bands (ev): -2.4525 -2.4525 -2.4487 -2.4487 0.4381 0.4381 0.4454 0.4454 3.5250 3.5250 3.5256 3.5256 3.8993 3.8993 3.9033 3.9033 4.3042 4.3042 4.3482 4.3482 4.7189 4.7189 4.7851 4.7851 6.1139 6.1139 6.1306 6.1306 6.9748 6.9748 6.9802 6.9802 8.2921 8.2921 8.3202 8.3202 k = 0.1715 0.8235 0.5371 ( 8202 PWs) bands (ev): -2.4530 -2.4530 -2.4489 -2.4489 0.4343 0.4343 0.4421 0.4421 3.5457 3.5457 3.5461 3.5461 3.9008 3.9008 3.9058 3.9058 4.2838 4.2838 4.3269 4.3269 4.7339 4.7339 4.8017 4.8017 6.1013 6.1013 6.1191 6.1191 6.9660 6.9660 6.9722 6.9722 8.3004 8.3004 8.3339 8.3339 k = 0.1929 0.8235 0.5371 ( 8206 PWs) bands (ev): -2.4535 -2.4535 -2.4492 -2.4492 0.4305 0.4305 0.4385 0.4385 3.5671 3.5671 3.5672 3.5672 3.9015 3.9015 3.9077 3.9077 4.2668 4.2668 4.3088 4.3088 4.7462 4.7462 4.8150 4.8150 6.0895 6.0895 6.1082 6.1082 6.9564 6.9564 6.9632 6.9632 8.3056 8.3056 8.3445 8.3445 k = 0.2143 0.8235 0.5371 ( 8218 PWs) bands (ev): -2.4540 -2.4540 -2.4495 -2.4495 0.4266 0.4266 0.4347 0.4347 3.5881 3.5881 3.5885 3.5885 3.9011 3.9011 3.9087 3.9087 4.2542 4.2542 4.2949 4.2949 4.7553 4.7553 4.8246 4.8246 6.0791 6.0791 6.0983 6.0983 6.9459 6.9459 6.9532 6.9532 8.3066 8.3066 8.3503 8.3503 k = 0.2358 0.8235 0.5371 ( 8216 PWs) bands (ev): -2.4545 -2.4545 -2.4499 -2.4499 0.4229 0.4229 0.4307 0.4307 3.6077 3.6077 3.6089 3.6089 3.8997 3.8997 3.9087 3.9087 4.2467 4.2467 4.2863 4.2863 4.7609 4.7609 4.8302 4.8302 6.0708 6.0708 6.0901 6.0901 6.9350 6.9350 6.9424 6.9424 8.3022 8.3022 8.3499 8.3499 k = 0.2572 0.8235 0.5371 ( 8218 PWs) bands (ev): -2.4550 -2.4550 -2.4504 -2.4504 0.4193 0.4193 0.4267 0.4267 3.6249 3.6249 3.6271 3.6271 3.8974 3.8974 3.9079 3.9079 4.2450 4.2450 4.2834 4.2834 4.7628 4.7628 4.8314 4.8314 6.0647 6.0647 6.0841 6.0841 6.9240 6.9240 6.9311 6.9311 8.2924 8.2924 8.3423 8.3423 k = 0.2786 0.8235 0.5371 ( 8224 PWs) bands (ev): -2.4554 -2.4554 -2.4509 -2.4509 0.4159 0.4159 0.4227 0.4227 3.6385 3.6385 3.6418 3.6418 3.8948 3.8948 3.9066 3.9066 4.2492 4.2492 4.2867 4.2867 4.7610 4.7610 4.8283 4.8283 6.0614 6.0614 6.0805 6.0805 6.9131 6.9131 6.9196 6.9196 8.2776 8.2776 8.3276 8.3276 k = 0.2786 0.8235 0.5371 ( 8224 PWs) bands (ev): -2.4554 -2.4554 -2.4509 -2.4509 0.4159 0.4159 0.4227 0.4227 3.6385 3.6385 3.6418 3.6418 3.8948 3.8948 3.9066 3.9066 4.2492 4.2492 4.2867 4.2867 4.7610 4.7610 4.8283 4.8283 6.0614 6.0614 6.0805 6.0805 6.9131 6.9131 6.9196 6.9196 8.2776 8.2776 8.3276 8.3276 k = 0.2715 0.8024 0.5371 ( 8224 PWs) bands (ev): -2.4542 -2.4542 -2.4493 -2.4493 0.4255 0.4255 0.4349 0.4349 3.6014 3.6014 3.6015 3.6015 3.9020 3.9020 3.9104 3.9104 4.2272 4.2272 4.2666 4.2666 4.7742 4.7742 4.8463 4.8463 6.0681 6.0681 6.0882 6.0882 6.9470 6.9470 6.9560 6.9560 8.3315 8.3315 8.3841 8.3841 k = 0.2643 0.7812 0.5371 ( 8220 PWs) bands (ev): -2.4533 -2.4533 -2.4479 -2.4479 0.4336 0.4336 0.4456 0.4456 3.5616 3.5616 3.5647 3.5647 3.9078 3.9078 3.9132 3.9132 4.2089 4.2089 4.2492 4.2492 4.7897 4.7897 4.8654 4.8654 6.0761 6.0761 6.0969 6.0969 6.9790 6.9790 6.9906 6.9906 8.3792 8.3792 8.4333 8.4333 k = 0.2572 0.7601 0.5371 ( 8204 PWs) bands (ev): -2.4527 -2.4527 -2.4468 -2.4468 0.4401 0.4401 0.4548 0.4548 3.5228 3.5228 3.5285 3.5285 3.9110 3.9110 3.9140 3.9140 4.1962 4.1962 4.2361 4.2361 4.8068 4.8068 4.8852 4.8852 6.0854 6.0854 6.1069 6.1069 7.0089 7.0089 7.0229 7.0229 8.4149 8.4149 8.4688 8.4688 k = 0.2500 0.7390 0.5371 ( 8208 PWs) bands (ev): -2.4524 -2.4524 -2.4460 -2.4460 0.4450 0.4450 0.4623 0.4623 3.4850 3.4850 3.4930 3.4930 3.9108 3.9108 3.9121 3.9121 4.1904 4.1904 4.2288 4.2288 4.8249 4.8249 4.9054 4.9054 6.0963 6.0963 6.1182 6.1182 7.0365 7.0365 7.0528 7.0528 8.4309 8.4309 8.4825 8.4825 k = 0.2429 0.7179 0.5371 ( 8212 PWs) bands (ev): -2.4524 -2.4524 -2.4456 -2.4456 0.4482 0.4482 0.4682 0.4682 3.4485 3.4485 3.4584 3.4584 3.9069 3.9069 3.9073 3.9073 4.1922 4.1922 4.2281 4.2281 4.8437 4.8437 4.9255 4.9255 6.1091 6.1091 6.1312 6.1312 7.0613 7.0613 7.0798 7.0798 8.4208 8.4208 8.4675 8.4675 k = 0.2358 0.6968 0.5371 ( 8210 PWs) bands (ev): -2.4528 -2.4528 -2.4455 -2.4455 0.4498 0.4498 0.4724 0.4724 3.4134 3.4134 3.4250 3.4250 3.8997 3.8997 3.8998 3.8998 4.2014 4.2014 4.2340 4.2340 4.8628 4.8628 4.9454 4.9454 6.1238 6.1238 6.1460 6.1460 7.0832 7.0832 7.1035 7.1035 8.3831 8.3831 8.4240 8.4240 k = 0.2286 0.6757 0.5371 ( 8216 PWs) bands (ev): -2.4536 -2.4536 -2.4459 -2.4459 0.4497 0.4497 0.4749 0.4749 3.3801 3.3801 3.3930 3.3930 3.8905 3.8905 3.8906 3.8906 4.2171 4.2171 4.2460 4.2460 4.8820 4.8820 4.9648 4.9648 6.1405 6.1405 6.1627 6.1627 7.1017 7.1017 7.1236 7.1236 8.3233 8.3233 8.3589 8.3589 k = 0.2215 0.6546 0.5371 ( 8202 PWs) bands (ev): -2.4548 -2.4548 -2.4467 -2.4467 0.4480 0.4480 0.4757 0.4757 3.3485 3.3485 3.3625 3.3625 3.8804 3.8804 3.8806 3.8806 4.2380 4.2380 4.2633 4.2633 4.9010 4.9010 4.9837 4.9837 6.1594 6.1594 6.1816 6.1816 7.1165 7.1165 7.1397 7.1397 8.2493 8.2493 8.2805 8.2805 k = 0.2143 0.6334 0.5371 ( 8202 PWs) bands (ev): -2.4565 -2.4565 -2.4480 -2.4480 0.4447 0.4447 0.4748 0.4748 3.3191 3.3191 3.3337 3.3337 3.8707 3.8707 3.8708 3.8708 4.2631 4.2631 4.2849 4.2849 4.9197 4.9197 5.0018 5.0018 6.1806 6.1806 6.2026 6.2026 7.1274 7.1274 7.1515 7.1515 8.1678 8.1678 8.1953 8.1953 k = 0.2072 0.6123 0.5371 ( 8194 PWs) bands (ev): -2.4588 -2.4588 -2.4499 -2.4499 0.4399 0.4399 0.4723 0.4723 3.2919 3.2919 3.3070 3.3070 3.8622 3.8622 3.8622 3.8622 4.2915 4.2915 4.3099 4.3099 4.9379 4.9379 5.0189 5.0189 6.2041 6.2041 6.2259 6.2259 7.1343 7.1343 7.1589 7.1589 8.0831 8.0831 8.1074 8.1074 k = 0.2000 0.5912 0.5371 ( 8202 PWs) bands (ev): -2.4615 -2.4615 -2.4523 -2.4523 0.4337 0.4337 0.4683 0.4683 3.2672 3.2672 3.2824 3.2824 3.8554 3.8554 3.8555 3.8555 4.3223 4.3223 4.3377 4.3377 4.9554 4.9554 5.0349 5.0349 6.2299 6.2299 6.2515 6.2515 7.1370 7.1370 7.1617 7.1617 7.9978 7.9978 8.0190 8.0190 k = 0.1929 0.5701 0.5371 ( 8200 PWs) bands (ev): -2.4647 -2.4647 -2.4552 -2.4552 0.4262 0.4262 0.4627 0.4627 3.2453 3.2453 3.2602 3.2602 3.8508 3.8508 3.8511 3.8511 4.3551 4.3551 4.3677 4.3677 4.9721 4.9721 5.0497 5.0497 6.2581 6.2581 6.2795 6.2795 7.1355 7.1355 7.1600 7.1600 7.9135 7.9135 7.9318 7.9318 k = 0.1857 0.5490 0.5371 ( 8188 PWs) bands (ev): -2.4685 -2.4685 -2.4587 -2.4587 0.4174 0.4174 0.4557 0.4557 3.2262 3.2262 3.2407 3.2407 3.8486 3.8486 3.8491 3.8491 4.3891 4.3891 4.3992 4.3992 4.9878 4.9878 5.0632 5.0632 6.2885 6.2885 6.3097 6.3097 7.1301 7.1301 7.1543 7.1543 7.8313 7.8313 7.8465 7.8465 k = 0.1786 0.5279 0.5371 ( 8184 PWs) bands (ev): -2.4729 -2.4729 -2.4629 -2.4629 0.4075 0.4075 0.4473 0.4473 3.2102 3.2102 3.2241 3.2241 3.8492 3.8492 3.8498 3.8498 4.4240 4.4240 4.4316 4.4316 5.0026 5.0026 5.0753 5.0753 6.3213 6.3213 6.3423 6.3423 7.1211 7.1211 7.1448 7.1448 7.7517 7.7517 7.7638 7.7638 k = 0.1715 0.5067 0.5371 ( 8198 PWs) bands (ev): -2.4778 -2.4778 -2.4676 -2.4676 0.3966 0.3966 0.4377 0.4377 3.1976 3.1976 3.2105 3.2105 3.8524 3.8524 3.8531 3.8531 4.4591 4.4591 4.4646 4.4646 5.0165 5.0165 5.0859 5.0859 6.3561 6.3561 6.3770 6.3770 7.1088 7.1088 7.1324 7.1324 7.6750 7.6750 7.6839 7.6839 k = 0.1643 0.4856 0.5371 ( 8198 PWs) bands (ev): -2.4832 -2.4832 -2.4729 -2.4729 0.3849 0.3849 0.4270 0.4270 3.1884 3.1884 3.2002 3.2002 3.8582 3.8582 3.8589 3.8589 4.4940 4.4940 4.4975 4.4975 5.0294 5.0294 5.0953 5.0953 6.3929 6.3929 6.4137 6.4137 7.0939 7.0939 7.1178 7.1178 7.6010 7.6010 7.6068 7.6068 k = 0.1572 0.4645 0.5371 ( 8206 PWs) bands (ev): -2.4891 -2.4891 -2.4787 -2.4787 0.3724 0.3724 0.4153 0.4153 3.1828 3.1828 3.1934 3.1934 3.8666 3.8666 3.8672 3.8672 4.5279 4.5279 4.5297 4.5297 5.0415 5.0415 5.1034 5.1034 6.4313 6.4313 6.4521 6.4521 7.0770 7.0770 7.1019 7.1019 7.5298 7.5298 7.5325 7.5325 k = 0.1500 0.4434 0.5371 ( 8208 PWs) bands (ev): -2.4956 -2.4956 -2.4851 -2.4851 0.3593 0.3593 0.4028 0.4028 3.1811 3.1811 3.1902 3.1902 3.8773 3.8773 3.8778 3.8778 4.5604 4.5604 4.5606 4.5606 5.0532 5.0532 5.1106 5.1106 6.4711 6.4711 6.4919 6.4919 7.0587 7.0587 7.0857 7.0857 7.4607 7.4607 7.4610 7.4610 k = 0.1429 0.4223 0.5371 ( 8204 PWs) bands (ev): -2.5024 -2.5024 -2.4920 -2.4920 0.3457 0.3457 0.3895 0.3895 3.1832 3.1832 3.1908 3.1908 3.8901 3.8901 3.8904 3.8904 4.5894 4.5894 4.5905 4.5905 5.0647 5.0647 5.1173 5.1173 6.5116 6.5116 6.5325 6.5325 7.0396 7.0396 7.0702 7.0702 7.3914 7.3914 7.3944 7.3944 k = 0.1357 0.4012 0.5371 ( 8200 PWs) bands (ev): -2.5097 -2.5097 -2.4994 -2.4994 0.3319 0.3319 0.3756 0.3756 3.1894 3.1894 3.1953 3.1953 3.9046 3.9046 3.9046 3.9046 4.6154 4.6154 4.6176 4.6176 5.0764 5.0764 5.1239 5.1239 6.5523 6.5523 6.5734 6.5734 7.0201 7.0201 7.0558 7.0558 7.3244 7.3244 7.3295 7.3295 k = 0.1286 0.3801 0.5371 ( 8198 PWs) bands (ev): -2.5173 -2.5173 -2.5071 -2.5071 0.3178 0.3178 0.3612 0.3612 3.1996 3.1996 3.2038 3.2038 3.9202 3.9202 3.9206 3.9206 4.6377 4.6377 4.6408 4.6408 5.0888 5.0888 5.1310 5.1310 6.5920 6.5920 6.6136 6.6136 7.0005 7.0005 7.0429 7.0429 7.2598 7.2598 7.2663 7.2663 k = 0.1214 0.3589 0.5371 ( 8206 PWs) bands (ev): -2.5251 -2.5251 -2.5152 -2.5152 0.3037 0.3037 0.3465 0.3465 3.2139 3.2139 3.2163 3.2163 3.9368 3.9368 3.9376 3.9376 4.6557 4.6557 4.6593 4.6593 5.1023 5.1023 5.1390 5.1390 6.6295 6.6295 6.6523 6.6523 6.9807 6.9807 7.0309 7.0309 7.1985 7.1985 7.2049 7.2049 k = 0.1143 0.3378 0.5371 ( 8198 PWs) bands (ev): -2.5332 -2.5332 -2.5235 -2.5235 0.2897 0.2897 0.3316 0.3316 3.2322 3.2322 3.2329 3.2329 3.9540 3.9540 3.9554 3.9554 4.6687 4.6687 4.6724 4.6724 5.1171 5.1171 5.1486 5.1486 6.6630 6.6630 6.6883 6.6883 6.9601 6.9601 7.0180 7.0180 7.1419 7.1419 7.1465 7.1465 k = 0.1072 0.3167 0.5371 ( 8190 PWs) bands (ev): -2.5414 -2.5414 -2.5320 -2.5320 0.2759 0.2759 0.3166 0.3166 3.2534 3.2534 3.2547 3.2547 3.9714 3.9714 3.9734 3.9734 4.6763 4.6763 4.6796 4.6796 5.1336 5.1336 5.1600 5.1600 6.6892 6.6892 6.7198 6.7198 6.9385 6.9385 7.0004 7.0004 7.0927 7.0927 7.0945 7.0945 k = 0.1000 0.2956 0.5371 ( 8196 PWs) bands (ev): -2.5496 -2.5496 -2.5405 -2.5405 0.2624 0.2624 0.3017 0.3017 3.2779 3.2779 3.2811 3.2811 3.9885 3.9885 3.9912 3.9912 4.6782 4.6782 4.6807 4.6807 5.1517 5.1517 5.1732 5.1732 6.7034 6.7034 6.7439 6.7439 6.9169 6.9169 6.9744 6.9744 7.0542 7.0542 7.0546 7.0546 k = 0.0929 0.2745 0.5371 ( 8204 PWs) bands (ev): -2.5577 -2.5577 -2.5491 -2.5491 0.2495 0.2495 0.2871 0.2871 3.3063 3.3063 3.3114 3.3114 4.0049 4.0049 4.0086 4.0086 4.6743 4.6743 4.6756 4.6756 5.1712 5.1712 5.1884 5.1884 6.6991 6.6991 6.7535 6.7535 6.8991 6.8991 6.9459 6.9459 7.0267 7.0267 7.0308 7.0308 k = 0.0857 0.2534 0.5371 ( 8212 PWs) bands (ev): -2.5657 -2.5657 -2.5575 -2.5575 0.2371 0.2371 0.2728 0.2728 3.3383 3.3383 3.3454 3.3454 4.0203 4.0203 4.0251 4.0251 4.6644 4.6644 4.6645 4.6645 5.1922 5.1922 5.2054 5.2054 6.6740 6.6740 6.7391 6.7391 6.8864 6.8864 6.9288 6.9288 7.0096 7.0096 7.0238 7.0238 k = 0.0786 0.2323 0.5371 ( 8216 PWs) bands (ev): -2.5734 -2.5734 -2.5657 -2.5657 0.2254 0.2254 0.2590 0.2590 3.3738 3.3738 3.3829 3.3829 4.0344 4.0344 4.0404 4.0404 4.6475 4.6475 4.6490 4.6490 5.2143 5.2143 5.2239 5.2239 6.6330 6.6330 6.7006 6.7006 6.8746 6.8746 6.9204 6.9204 7.0087 7.0087 7.0344 7.0344 k = 0.0714 0.2111 0.5371 ( 8220 PWs) bands (ev): -2.5808 -2.5808 -2.5737 -2.5737 0.2145 0.2145 0.2457 0.2457 3.4125 3.4125 3.4235 3.4235 4.0467 4.0467 4.0544 4.0544 4.6253 4.6253 4.6280 4.6280 5.2375 5.2375 5.2439 5.2439 6.5836 6.5836 6.6489 6.6489 6.8606 6.8606 6.9065 6.9065 7.0306 7.0306 7.0606 7.0606 k = 0.0643 0.1900 0.5371 ( 8216 PWs) bands (ev): -2.5877 -2.5877 -2.5812 -2.5812 0.2046 0.2046 0.2332 0.2332 3.4540 3.4540 3.4670 3.4670 4.0572 4.0572 4.0668 4.0668 4.5983 4.5983 4.6018 4.6018 5.2616 5.2616 5.2652 5.2652 6.5309 6.5309 6.5923 6.5923 6.8449 6.8449 6.8867 6.8867 7.0701 7.0701 7.0990 7.0990 k = 0.0572 0.1689 0.5371 ( 8204 PWs) bands (ev): -2.5942 -2.5942 -2.5883 -2.5883 0.1956 0.1956 0.2215 0.2215 3.4979 3.4979 3.5128 3.5128 4.0657 4.0657 4.0775 4.0775 4.5670 4.5670 4.5709 4.5709 5.2865 5.2865 5.2874 5.2874 6.4781 6.4781 6.5348 6.5348 6.8287 6.8287 6.8651 6.8651 7.1209 7.1209 7.1467 7.1467 k = 0.0500 0.1478 0.5371 ( 8204 PWs) bands (ev): -2.6000 -2.6000 -2.5948 -2.5948 0.1877 0.1877 0.2107 0.2107 3.5436 3.5436 3.5602 3.5602 4.0721 4.0721 4.0864 4.0864 4.5323 4.5323 4.5360 4.5360 5.3105 5.3105 5.3117 5.3117 6.4271 6.4271 6.4788 6.4788 6.8132 6.8132 6.8442 6.8442 7.1800 7.1800 7.2023 7.2023 k = 0.0429 0.1267 0.5371 ( 8208 PWs) bands (ev): -2.6052 -2.6052 -2.6006 -2.6006 0.1809 0.1809 0.2009 0.2009 3.5903 3.5903 3.6085 3.6085 4.0764 4.0764 4.0935 4.0935 4.4954 4.4954 4.4981 4.4981 5.3338 5.3338 5.3367 5.3367 6.3795 6.3795 6.4256 6.4256 6.7991 6.7991 6.8249 6.8249 7.2457 7.2457 7.2642 7.2642 k = 0.0357 0.1056 0.5371 ( 8212 PWs) bands (ev): -2.6096 -2.6096 -2.6058 -2.6058 0.1754 0.1754 0.1922 0.1922 3.6370 3.6370 3.6565 3.6565 4.0787 4.0787 4.0986 4.0986 4.4574 4.4574 4.4587 4.4587 5.3567 5.3567 5.3608 5.3608 6.3365 6.3365 6.3766 6.3766 6.7868 6.7868 6.8077 6.8077 7.3166 7.3166 7.3314 7.3314 k = 0.0286 0.0845 0.5371 ( 8220 PWs) bands (ev): -2.6132 -2.6132 -2.6102 -2.6102 0.1711 0.1711 0.1847 0.1847 3.6825 3.6825 3.7023 3.7023 4.0794 4.0794 4.1015 4.1015 4.4198 4.4198 4.4204 4.4204 5.3782 5.3782 5.3829 5.3829 6.2994 6.2994 6.3328 6.3328 6.7767 6.7767 6.7931 6.7931 7.3910 7.3910 7.4020 7.4020 k = 0.0214 0.0633 0.5371 ( 8212 PWs) bands (ev): -2.6160 -2.6160 -2.6137 -2.6137 0.1681 0.1681 0.1784 0.1784 3.7247 3.7247 3.7436 3.7436 4.0791 4.0791 4.1016 4.1016 4.3842 4.3842 4.3865 4.3865 5.3973 5.3973 5.4018 5.4018 6.2696 6.2696 6.2956 6.2956 6.7691 6.7691 6.7811 6.7811 7.4663 7.4663 7.4736 7.4736 k = 0.0143 0.0422 0.5371 ( 8208 PWs) bands (ev): -2.6179 -2.6179 -2.6164 -2.6164 0.1664 0.1664 0.1733 0.1733 3.7609 3.7609 3.7765 3.7765 4.0790 4.0790 4.0986 4.0986 4.3553 4.3553 4.3584 4.3584 5.4127 5.4127 5.4162 5.4162 6.2485 6.2485 6.2664 6.2664 6.7641 6.7641 6.7720 6.7720 7.5379 7.5379 7.5415 7.5415 k = 0.0071 0.0211 0.5371 ( 8204 PWs) bands (ev): -2.6189 -2.6189 -2.6181 -2.6181 0.1661 0.1661 0.1696 0.1696 3.7876 3.7876 3.7967 3.7967 4.0810 4.0810 4.0928 4.0928 4.3369 4.3369 4.3391 4.3391 5.4230 5.4230 5.4249 5.4249 6.2372 6.2372 6.2463 6.2463 6.7618 6.7618 6.7657 6.7657 7.5954 7.5954 7.5963 7.5963 k = 0.0000 0.0000 0.5371 ( 8200 PWs) bands (ev): -2.6190 -2.6190 -2.6190 -2.6190 0.1672 0.1672 0.1672 0.1672 3.8006 3.8006 3.8006 3.8006 4.0860 4.0860 4.0860 4.0860 4.3314 4.3314 4.3314 4.3314 5.4272 5.4272 5.4272 5.4272 6.2364 6.2364 6.2364 6.2364 6.7623 6.7623 6.7623 6.7623 7.6193 7.6193 7.6193 7.6193 k = 0.0000 0.0000 0.5371 ( 8200 PWs) bands (ev): -2.6190 -2.6190 -2.6190 -2.6190 0.1672 0.1672 0.1672 0.1672 3.8006 3.8006 3.8006 3.8006 4.0860 4.0860 4.0860 4.0860 4.3314 4.3314 4.3314 4.3314 5.4272 5.4272 5.4272 5.4272 6.2364 6.2364 6.2364 6.2364 6.7623 6.7623 6.7623 6.7623 7.6193 7.6193 7.6193 7.6193 k = 0.0000 0.0000 0.5147 ( 8204 PWs) bands (ev): -2.6795 -2.6795 -2.5569 -2.5569 0.1251 0.1251 0.2107 0.2107 3.7258 3.7258 3.8739 3.8739 4.0746 4.0746 4.0991 4.0991 4.2453 4.2453 4.4084 4.4084 5.4267 5.4267 5.4370 5.4370 6.2266 6.2266 6.2381 6.2381 6.7513 6.7513 6.7745 6.7745 7.5858 7.5858 7.6519 7.6519 k = 0.0000 0.0000 0.4923 ( 8218 PWs) bands (ev): -2.7383 -2.7383 -2.4934 -2.4934 0.0843 0.0843 0.2556 0.2556 3.6501 3.6501 3.9434 3.9434 4.0648 4.0648 4.1141 4.1141 4.1548 4.1548 4.4735 4.4735 5.4334 5.4334 5.4582 5.4582 6.2078 6.2078 6.2326 6.2326 6.7429 6.7429 6.7864 6.7864 7.5515 7.5515 7.6837 7.6837 k = 0.0000 0.0000 0.4700 ( 8218 PWs) bands (ev): -2.7952 -2.7952 -2.4285 -2.4285 0.0450 0.0450 0.3018 0.3018 3.5740 3.5740 3.9870 3.9870 4.0595 4.0595 4.0806 4.0806 4.1313 4.1313 4.5251 4.5251 5.4449 5.4449 5.4918 5.4918 6.1798 6.1798 6.2211 6.2211 6.7384 6.7384 6.7965 6.7965 7.5171 7.5171 7.7152 7.7152 k = 0.0000 0.0000 0.4476 ( 8206 PWs) bands (ev): -2.8501 -2.8501 -2.3626 -2.3626 0.0070 0.0070 0.3494 0.3494 3.4976 3.4976 3.9220 3.9220 4.0612 4.0612 4.1034 4.1034 4.1519 4.1519 4.5626 4.5626 5.4592 5.4592 5.5379 5.5379 6.1427 6.1427 6.2045 6.2045 6.7386 6.7386 6.8036 6.8036 7.4835 7.4835 7.7407 7.7407 k = 0.0000 0.0000 0.4252 ( 8210 PWs) bands (ev): -2.9030 -2.9030 -2.2957 -2.2957 -0.0297 -0.0297 0.3982 0.3982 3.4212 3.4212 3.8203 3.8203 4.0569 4.0569 4.1548 4.1548 4.1867 4.1867 4.5869 4.5869 5.4746 5.4746 5.5951 5.5951 6.0971 6.0971 6.1841 6.1841 6.7441 6.7441 6.8070 6.8070 7.4519 7.4519 7.7350 7.7350 k = 0.0000 0.0000 0.4028 ( 8218 PWs) bands (ev): -2.9537 -2.9537 -2.2280 -2.2280 -0.0650 -0.0650 0.4483 0.4483 3.3451 3.3451 3.7133 3.7133 4.0563 4.0563 4.1829 4.1829 4.2474 4.2474 4.5996 4.5996 5.4895 5.4895 5.6608 5.6608 6.0439 6.0439 6.1607 6.1607 6.7548 6.7548 6.8065 6.8065 7.4237 7.4237 7.7346 7.7346 k = 0.0000 0.0000 0.3804 ( 8222 PWs) bands (ev): -3.0022 -3.0022 -2.1598 -2.1598 -0.0991 -0.0991 0.4996 0.4996 3.2692 3.2692 3.6050 3.6050 4.0584 4.0584 4.2064 4.2064 4.3132 4.3132 4.6029 4.6029 5.5028 5.5028 5.7319 5.7319 5.9844 5.9844 6.1351 6.1351 6.7700 6.7700 6.8030 6.8030 7.4006 7.4006 7.7428 7.7428 k = 0.0000 0.0000 0.3581 ( 8214 PWs) bands (ev): -3.0483 -3.0483 -2.0914 -2.0914 -0.1319 -0.1319 0.5519 0.5519 3.1940 3.1940 3.4971 3.4971 4.0629 4.0629 4.2299 4.2299 4.3784 4.3784 4.5993 4.5993 5.5138 5.5138 5.8047 5.8047 5.9203 5.9203 6.1080 6.1080 6.7878 6.7878 6.7984 6.7984 7.3852 7.3852 7.7584 7.7584 k = 0.0000 0.0000 0.3357 ( 8206 PWs) bands (ev): -3.0920 -3.0920 -2.0230 -2.0230 -0.1634 -0.1634 0.6052 0.6052 3.1195 3.1195 3.3906 3.3906 4.0698 4.0698 4.2539 4.2539 4.4414 4.4414 4.5911 4.5911 5.5219 5.5219 5.8493 5.8493 5.8792 5.8792 6.0802 6.0802 6.7935 6.7935 6.8070 6.8070 7.3800 7.3800 7.7797 7.7797 k = 0.0000 0.0000 0.3133 ( 8212 PWs) bands (ev): -3.1333 -3.1333 -1.9548 -1.9548 -0.1938 -0.1938 0.6592 0.6592 3.0459 3.0459 3.2863 3.2863 4.0789 4.0789 4.2783 4.2783 4.4986 4.4986 4.5831 4.5831 5.5271 5.5271 5.7808 5.7808 5.9436 5.9436 6.0529 6.0529 6.7932 6.7932 6.8226 6.8226 7.3882 7.3882 7.7735 7.7735 k = 0.0000 0.0000 0.2909 ( 8212 PWs) bands (ev): -3.1720 -3.1720 -1.8874 -1.8874 -0.2230 -0.2230 0.7139 0.7139 2.9735 2.9735 3.1850 3.1850 4.0902 4.0902 4.3029 4.3029 4.5301 4.5301 4.5962 4.5962 5.5293 5.5293 5.7093 5.7093 5.9948 5.9948 6.0331 6.0331 6.7990 6.7990 6.8328 6.8328 7.4122 7.4122 7.7222 7.7222 k = 0.0000 0.0000 0.2685 ( 8220 PWs) bands (ev): -3.2080 -3.2080 -1.8209 -1.8209 -0.2510 -0.2510 0.7690 0.7690 2.9024 2.9024 3.0874 3.0874 4.1036 4.1036 4.3275 4.3275 4.5231 4.5231 4.6438 4.6438 5.5287 5.5287 5.6375 5.6375 5.9879 5.9879 6.0620 6.0620 6.8129 6.8129 6.8365 6.8365 7.4528 7.4528 7.6720 7.6720 k = 0.0000 0.0000 0.2462 ( 8236 PWs) bands (ev): -3.2414 -3.2414 -1.7559 -1.7559 -0.2779 -0.2779 0.8242 0.8242 2.8330 2.8330 2.9942 2.9942 4.1189 4.1189 4.3517 4.3517 4.5053 4.5053 4.6990 4.6990 5.5256 5.5256 5.5666 5.5666 5.9622 5.9622 6.0994 6.0994 6.8275 6.8275 6.8424 6.8424 7.5090 7.5090 7.6246 7.6246 k = 0.0000 0.0000 0.2238 ( 8236 PWs) bands (ev): -3.2721 -3.2721 -1.6929 -1.6929 -0.3037 -0.3037 0.8791 0.8791 2.7654 2.7654 2.9060 2.9060 4.1360 4.1360 4.3749 4.3749 4.4853 4.4853 4.7540 4.7540 5.4964 5.4964 5.5214 5.5214 5.9359 5.9359 6.1272 6.1272 6.8200 6.8200 6.8741 6.8741 7.5709 7.5709 7.5882 7.5882 k = 0.0000 0.0000 0.2014 ( 8228 PWs) bands (ev): -3.2999 -3.2999 -1.6323 -1.6323 -0.3282 -0.3282 0.9333 0.9333 2.7001 2.7001 2.8236 2.8236 4.1545 4.1545 4.3959 4.3959 4.4658 4.4658 4.8071 4.8071 5.4296 5.4296 5.5144 5.5144 5.9106 5.9106 6.1457 6.1457 6.8064 6.8064 6.9156 6.9156 7.5378 7.5378 7.6609 7.6609 k = 0.0000 0.0000 0.1790 ( 8228 PWs) bands (ev): -3.3250 -3.3250 -1.5749 -1.5749 -0.3514 -0.3514 0.9862 0.9862 2.6376 2.6376 2.7475 2.7475 4.1743 4.1743 4.4103 4.4103 4.4520 4.4520 4.8574 4.8574 5.3657 5.3657 5.5064 5.5064 5.8866 5.8866 6.1567 6.1567 6.7902 6.7902 6.9621 6.9621 7.5009 7.5009 7.7487 7.7487 k = 0.0000 0.0000 0.1567 ( 8222 PWs) bands (ev): -3.3472 -3.3472 -1.5211 -1.5211 -0.3733 -0.3733 1.0372 1.0372 2.5784 2.5784 2.6784 2.6784 4.1947 4.1947 4.4069 4.4069 4.4554 4.4554 4.9044 4.9044 5.3059 5.3059 5.4974 5.4974 5.8645 5.8645 6.1624 6.1624 6.7730 6.7730 7.0105 7.0105 7.4678 7.4678 7.8413 7.8413 k = 0.0000 0.0000 0.1343 ( 8218 PWs) bands (ev): -3.3665 -3.3665 -1.4719 -1.4719 -0.3934 -0.3934 1.0853 1.0853 2.5234 2.5234 2.6169 2.6169 4.2153 4.2153 4.3922 4.3922 4.4698 4.4698 4.9472 4.9472 5.2514 5.2514 5.4878 5.4878 5.8444 5.8444 6.1646 6.1646 6.7559 6.7559 7.0576 7.0576 7.4388 7.4388 7.9350 7.9350 k = 0.0000 0.0000 0.1119 ( 8214 PWs) bands (ev): -3.3829 -3.3829 -1.4281 -1.4281 -0.4116 -0.4116 1.1296 1.1296 2.4734 2.4734 2.5637 2.5637 4.2354 4.2354 4.3766 4.3766 4.4850 4.4850 4.9847 4.9847 5.2033 5.2033 5.4780 5.4780 5.8269 5.8269 6.1648 6.1648 6.7400 6.7400 7.1009 7.1009 7.4140 7.4140 8.0247 8.0247 k = 0.0000 0.0000 0.0895 ( 8217 PWs) bands (ev): -3.3964 -3.3964 -1.3904 -1.3904 -0.4275 -0.4275 1.1689 1.1689 2.4297 2.4297 2.5193 2.5193 4.2540 4.2540 4.3625 4.3625 4.4986 4.4986 5.0150 5.0150 5.1640 5.1640 5.4685 5.4685 5.8120 5.8120 6.1640 6.1640 6.7259 6.7259 7.1386 7.1386 7.3936 7.3936 8.0959 8.0959 k = 0.0000 0.0000 0.0671 ( 8203 PWs) bands (ev): -3.4068 -3.4068 -1.3599 -1.3599 -0.4406 -0.4406 1.2016 1.2016 2.3935 2.3935 2.4842 2.4842 4.2703 4.2703 4.3509 4.3509 4.5097 4.5097 5.0351 5.0351 5.1367 5.1367 5.4598 5.4598 5.8001 5.8001 6.1629 6.1629 6.7143 6.7143 7.1692 7.1692 7.3776 7.3776 8.1289 8.1289 k = 0.0000 0.0000 0.0448 ( 8197 PWs) bands (ev): -3.4143 -3.4143 -1.3373 -1.3373 -0.4503 -0.4503 1.2264 1.2264 2.3664 2.3664 2.4588 2.4588 4.2829 4.2829 4.3423 4.3423 4.5180 4.5180 5.0419 5.0419 5.1248 5.1248 5.4528 5.4528 5.7915 5.7915 6.1618 6.1618 6.7056 6.7056 7.1916 7.1916 7.3661 7.3661 8.1453 8.1453 k = 0.0000 0.0000 0.0224 ( 8205 PWs) bands (ev): -3.4188 -3.4188 -1.3235 -1.3235 -0.4564 -0.4564 1.2419 1.2419 2.3494 2.3494 2.4435 2.4435 4.2911 4.2911 4.3371 4.3371 4.5230 4.5230 5.0398 5.0398 5.1238 5.1238 5.4481 5.4481 5.7862 5.7862 6.1611 6.1611 6.7003 6.7003 7.2053 7.2053 7.3592 7.3592 8.1543 8.1543 k = 0.0000 0.0000 0.0000 ( 8205 PWs) bands (ev): -3.4203 -3.4203 -1.3188 -1.3188 -0.4585 -0.4585 1.2472 1.2472 2.3437 2.3437 2.4383 2.4383 4.2939 4.2939 4.3353 4.3353 4.5247 4.5247 5.0379 5.0379 5.1247 5.1247 5.4465 5.4465 5.7844 5.7844 6.1609 6.1609 6.6985 6.6985 7.2099 7.2099 7.3569 7.3569 8.1573 8.1573 k = 0.0000 0.0000 0.0000 ( 8205 PWs) bands (ev): -3.4203 -3.4203 -1.3188 -1.3188 -0.4585 -0.4585 1.2472 1.2472 2.3437 2.3437 2.4383 2.4383 4.2939 4.2939 4.3353 4.3353 4.5247 4.5247 5.0379 5.0379 5.1247 5.1247 5.4465 5.4465 5.7844 5.7844 6.1609 6.1609 6.6985 6.6985 7.2099 7.2099 7.3569 7.3569 8.1573 8.1573 k =-0.0208 0.0070-0.0000 ( 8207 PWs) bands (ev): -3.4196 -3.4196 -1.3198 -1.3198 -0.4593 -0.4593 1.2492 1.2492 2.3328 2.3328 2.4505 2.4505 4.2922 4.2922 4.3353 4.3353 4.5234 4.5234 5.0360 5.0360 5.1227 5.1227 5.4456 5.4456 5.7885 5.7885 6.1583 6.1583 6.6887 6.6887 7.2216 7.2216 7.3603 7.3603 8.1625 8.1625 k =-0.0417 0.0141-0.0000 ( 8197 PWs) bands (ev): -3.4174 -3.4174 -1.3229 -1.3229 -0.4615 -0.4615 1.2551 1.2551 2.3097 2.3097 2.4776 2.4776 4.2873 4.2873 4.3356 4.3356 4.5195 4.5195 5.0303 5.0303 5.1169 5.1169 5.4426 5.4426 5.8008 5.8008 6.1512 6.1512 6.6616 6.6616 7.2540 7.2540 7.3706 7.3706 8.1772 8.1772 k =-0.0625 0.0211-0.0000 ( 8197 PWs) bands (ev): -3.4137 -3.4137 -1.3280 -1.3280 -0.4653 -0.4653 1.2649 1.2649 2.2839 2.2839 2.5099 2.5099 4.2792 4.2792 4.3363 4.3363 4.5130 4.5130 5.0210 5.0210 5.1075 5.1075 5.4369 5.4369 5.8211 5.8211 6.1406 6.1406 6.6221 6.6221 7.3010 7.3010 7.3889 7.3889 8.1876 8.1876 k =-0.0833 0.0282-0.0000 ( 8189 PWs) bands (ev): -3.4086 -3.4086 -1.3350 -1.3350 -0.4703 -0.4703 1.2783 1.2783 2.2591 2.2591 2.5434 2.5434 4.2685 4.2685 4.3379 4.3379 4.5041 4.5041 5.0082 5.0082 5.0947 5.0947 5.4274 5.4274 5.8489 5.8489 6.1281 6.1281 6.5752 6.5752 7.3532 7.3532 7.4195 7.4195 8.1456 8.1456 k =-0.1042 0.0352-0.0000 ( 8183 PWs) bands (ev): -3.4022 -3.4022 -1.3439 -1.3439 -0.4766 -0.4766 1.2953 1.2953 2.2364 2.2364 2.5764 2.5764 4.2553 4.2553 4.3409 4.3409 4.4931 4.4931 4.9922 4.9922 5.0788 5.0788 5.4130 5.4130 5.8840 5.8840 6.1150 6.1150 6.5251 6.5251 7.3980 7.3980 7.4710 7.4710 8.0838 8.0838 k =-0.1250 0.0423-0.0000 ( 8189 PWs) bands (ev): -3.3945 -3.3945 -1.3545 -1.3545 -0.4839 -0.4839 1.3154 1.3154 2.2168 2.2168 2.6078 2.6078 4.2402 4.2402 4.3458 4.3458 4.4802 4.4802 4.9733 4.9733 5.0604 5.0604 5.3929 5.3929 5.9259 5.9259 6.1018 6.1018 6.4755 6.4755 7.4345 7.4345 7.5418 7.5418 8.0191 8.0191 k =-0.1458 0.0493-0.0000 ( 8191 PWs) bands (ev): -3.3857 -3.3857 -1.3667 -1.3667 -0.4922 -0.4922 1.3384 1.3384 2.2005 2.2005 2.6366 2.6366 4.2236 4.2236 4.3533 4.3533 4.4656 4.4656 4.9519 4.9519 5.0395 5.0395 5.3667 5.3667 5.9740 5.9740 6.0871 6.0871 6.4308 6.4308 7.4692 7.4692 7.6228 7.6228 7.9548 7.9548 k =-0.1667 0.0564-0.0000 ( 8193 PWs) bands (ev): -3.3758 -3.3758 -1.3804 -1.3804 -0.5011 -0.5011 1.3639 1.3639 2.1877 2.1877 2.6622 2.6622 4.2059 4.2059 4.3637 4.3637 4.4497 4.4497 4.9285 4.9285 5.0166 5.0166 5.3346 5.3346 6.0271 6.0271 6.0686 6.0686 6.3960 6.3960 7.5049 7.5049 7.7086 7.7086 7.8937 7.8937 k =-0.1875 0.0634-0.0000 ( 8197 PWs) bands (ev): -3.3649 -3.3649 -1.3953 -1.3953 -0.5106 -0.5106 1.3914 1.3914 2.1788 2.1788 2.6839 2.6839 4.1876 4.1876 4.3773 4.3773 4.4327 4.4327 4.9038 4.9038 4.9918 4.9918 5.2975 5.2975 6.0382 6.0382 6.0893 6.0893 6.3757 6.3757 7.5417 7.5417 7.7833 7.7833 7.8512 7.8512 k =-0.2083 0.0705-0.0000 ( 8193 PWs) bands (ev): -3.3533 -3.3533 -1.4113 -1.4113 -0.5203 -0.5203 1.4207 1.4207 2.1736 2.1736 2.7012 2.7012 4.1691 4.1691 4.3942 4.3942 4.4153 4.4153 4.8782 4.8782 4.9655 4.9655 5.2565 5.2565 6.0018 6.0018 6.1530 6.1530 6.3718 6.3718 7.5788 7.5788 7.7620 7.7620 7.9123 7.9123 k =-0.2292 0.0775-0.0000 ( 8191 PWs) bands (ev): -3.3411 -3.3411 -1.4280 -1.4280 -0.5302 -0.5302 1.4512 1.4512 2.1721 2.1721 2.7140 2.7140 4.1506 4.1506 4.3966 4.3966 4.4152 4.4152 4.8524 4.8524 4.9379 4.9379 5.2128 5.2128 5.9572 5.9572 6.2218 6.2218 6.3825 6.3825 7.6134 7.6134 7.7151 7.7151 8.0077 8.0077 k =-0.2500 0.0846-0.0000 ( 8197 PWs) bands (ev): -3.3285 -3.3285 -1.4453 -1.4453 -0.5401 -0.5401 1.4824 1.4824 2.1743 2.1743 2.7221 2.7221 4.1325 4.1325 4.3788 4.3788 4.4381 4.4381 4.8267 4.8267 4.9095 4.9095 5.1676 5.1676 5.9081 5.9081 6.2949 6.2949 6.4046 6.4046 7.6287 7.6287 7.6887 7.6887 8.0891 8.0891 k =-0.2708 0.0916-0.0000 ( 8205 PWs) bands (ev): -3.3156 -3.3156 -1.4628 -1.4628 -0.5498 -0.5498 1.5138 1.5138 2.1799 2.1799 2.7256 2.7256 4.1150 4.1150 4.3611 4.3611 4.4636 4.4636 4.8017 4.8017 4.8805 4.8805 5.1221 5.1221 5.8580 5.8580 6.3717 6.3717 6.4349 6.4349 7.5995 7.5995 7.7094 7.7094 8.0401 8.0401 k =-0.2917 0.0987-0.0000 ( 8205 PWs) bands (ev): -3.3027 -3.3027 -1.4803 -1.4803 -0.5591 -0.5591 1.5450 1.5450 2.1887 2.1887 2.7248 2.7248 4.0985 4.0985 4.3439 4.3439 4.4909 4.4909 4.7778 4.7778 4.8514 4.8514 5.0770 5.0770 5.8091 5.8091 6.4505 6.4505 6.4721 6.4721 7.5603 7.5603 7.7415 7.7415 7.9645 7.9645 k =-0.3125 0.1057-0.0000 ( 8219 PWs) bands (ev): -3.2901 -3.2901 -1.4974 -1.4974 -0.5680 -0.5680 1.5754 1.5754 2.2005 2.2005 2.7199 2.7199 4.0830 4.0830 4.3276 4.3276 4.5191 4.5191 4.7552 4.7552 4.8227 4.8227 5.0333 5.0333 5.7634 5.7634 6.5059 6.5059 6.5392 6.5392 7.5229 7.5229 7.7695 7.7695 7.8954 7.8954 k =-0.3333 0.1128-0.0000 ( 8215 PWs) bands (ev): -3.2779 -3.2779 -1.5138 -1.5138 -0.5762 -0.5762 1.6045 1.6045 2.2147 2.2147 2.7115 2.7115 4.0687 4.0687 4.3122 4.3122 4.5474 4.5474 4.7344 4.7344 4.7949 4.7949 4.9915 4.9915 5.7220 5.7220 6.5471 6.5471 6.6254 6.6254 7.4891 7.4891 7.7705 7.7705 7.8555 7.8555 k =-0.3542 0.1198-0.0000 ( 8210 PWs) bands (ev): -3.2664 -3.2664 -1.5293 -1.5293 -0.5837 -0.5837 1.6317 1.6317 2.2309 2.2309 2.7002 2.7002 4.0559 4.0559 4.2982 4.2982 4.5752 4.5752 4.7156 4.7156 4.7686 4.7686 4.9520 4.9520 5.6858 5.6858 6.5876 6.5876 6.7150 6.7150 7.4591 7.4591 7.7241 7.7241 7.8656 7.8656 k =-0.3750 0.1269-0.0000 ( 8218 PWs) bands (ev): -3.2559 -3.2559 -1.5434 -1.5434 -0.5904 -0.5904 1.6566 1.6566 2.2485 2.2485 2.6867 2.6867 4.0445 4.0445 4.2856 4.2856 4.6017 4.6017 4.6989 4.6989 4.7444 4.7444 4.9151 4.9151 5.6552 5.6552 6.6270 6.6270 6.8073 6.8073 7.4332 7.4332 7.6671 7.6671 7.8889 7.8889 k =-0.3958 0.1339-0.0000 ( 8220 PWs) bands (ev): -3.2465 -3.2465 -1.5560 -1.5560 -0.5962 -0.5962 1.6786 1.6786 2.2668 2.2668 2.6718 2.6718 4.0348 4.0348 4.2747 4.2747 4.6265 4.6265 4.6846 4.6846 4.7227 4.7227 4.8812 4.8812 5.6303 5.6303 6.6638 6.6638 6.9017 6.9017 7.4113 7.4113 7.6134 7.6134 7.9106 7.9106 k =-0.4167 0.1410-0.0000 ( 8210 PWs) bands (ev): -3.2385 -3.2385 -1.5667 -1.5667 -0.6010 -0.6010 1.6973 1.6973 2.2847 2.2847 2.6566 2.6566 4.0267 4.0267 4.2656 4.2656 4.6493 4.6493 4.6730 4.6730 4.7044 4.7044 4.8503 4.8503 5.6109 5.6109 6.6969 6.6969 6.9979 6.9979 7.3934 7.3934 7.5662 7.5662 7.8678 7.8678 k =-0.4375 0.1480-0.0000 ( 8200 PWs) bands (ev): -3.2320 -3.2320 -1.5752 -1.5752 -0.6049 -0.6049 1.7123 1.7123 2.3011 2.3011 2.6422 2.6422 4.0203 4.0203 4.2583 4.2583 4.6624 4.6624 4.6707 4.6707 4.6908 4.6908 4.8225 4.8225 5.5966 5.5966 6.7247 6.7247 7.0949 7.0949 7.3793 7.3793 7.5267 7.5267 7.7645 7.7645 k =-0.4583 0.1551-0.0000 ( 8202 PWs) bands (ev): -3.2273 -3.2273 -1.5815 -1.5815 -0.6076 -0.6076 1.7232 1.7232 2.3145 2.3145 2.6302 2.6302 4.0157 4.0157 4.2531 4.2531 4.6567 4.6567 4.6744 4.6744 4.6945 4.6945 4.7983 4.7983 5.5869 5.5869 6.7460 6.7460 7.1912 7.1912 7.3689 7.3689 7.4952 7.4952 7.6652 7.6652 k =-0.4792 0.1621-0.0000 ( 8200 PWs) bands (ev): -3.2244 -3.2244 -1.5853 -1.5853 -0.6093 -0.6093 1.7299 1.7299 2.3234 2.3234 2.6222 2.6222 4.0130 4.0130 4.2500 4.2500 4.6529 4.6529 4.6688 4.6688 4.7094 4.7094 4.7789 4.7789 5.5813 5.5813 6.7594 6.7594 7.2814 7.2814 7.3615 7.3615 7.4681 7.4681 7.5818 7.5818 k =-0.5000 0.1692-0.0000 ( 8214 PWs) bands (ev): -3.2235 -3.2235 -1.5866 -1.5866 -0.6098 -0.6098 1.7321 1.7321 2.3266 2.3266 2.6193 2.6193 4.0121 4.0121 4.2489 4.2489 4.6517 4.6517 4.6667 4.6667 4.7169 4.7169 4.7703 4.7703 5.5795 5.5795 6.7640 6.7640 7.3379 7.3379 7.3521 7.3521 7.4473 7.4473 7.5462 7.5462 k =-0.5000 0.1692-0.0000 ( 8214 PWs) bands (ev): -3.2235 -3.2235 -1.5866 -1.5866 -0.6098 -0.6098 1.7321 1.7321 2.3266 2.3266 2.6193 2.6193 4.0121 4.0121 4.2489 4.2489 4.6517 4.6517 4.6667 4.6667 4.7169 4.7169 4.7703 4.7703 5.5795 5.5795 6.7640 6.7640 7.3379 7.3379 7.3521 7.3521 7.4473 7.4473 7.5462 7.5462 k =-0.4929 0.1903-0.0000 ( 8206 PWs) bands (ev): -3.2226 -3.2226 -1.5865 -1.5865 -0.6114 -0.6114 1.7321 1.7321 2.3285 2.3285 2.6206 2.6206 4.0147 4.0147 4.2488 4.2488 4.6458 4.6458 4.6675 4.6675 4.7194 4.7194 4.7689 4.7689 5.5846 5.5846 6.7653 6.7653 7.2354 7.2354 7.4229 7.4229 7.4790 7.4790 7.5439 7.5439 k =-0.4857 0.2114-0.0000 ( 8214 PWs) bands (ev): -3.2198 -3.2198 -1.5861 -1.5861 -0.6162 -0.6162 1.7319 1.7319 2.3341 2.3341 2.6244 2.6244 4.0224 4.0224 4.2485 4.2485 4.6284 4.6284 4.6698 4.6698 4.7270 4.7270 4.7646 4.7646 5.5997 5.5997 6.7692 6.7692 7.1248 7.1248 7.4297 7.4297 7.5370 7.5370 7.5828 7.5828 k =-0.4786 0.2325-0.0000 ( 8206 PWs) bands (ev): -3.2153 -3.2153 -1.5854 -1.5854 -0.6242 -0.6242 1.7315 1.7315 2.3434 2.3434 2.6308 2.6308 4.0352 4.0352 4.2482 4.2482 4.6009 4.6009 4.6736 4.6736 4.7393 4.7393 4.7575 4.7575 5.6235 5.6235 6.7757 6.7757 7.0153 7.0153 7.4238 7.4238 7.5315 7.5315 7.6926 7.6926 k =-0.4714 0.2536-0.0000 ( 8212 PWs) bands (ev): -3.2090 -3.2090 -1.5845 -1.5845 -0.6351 -0.6351 1.7310 1.7310 2.3564 2.3564 2.6396 2.6396 4.0528 4.0528 4.2482 4.2482 4.5647 4.5647 4.6789 4.6789 4.7473 4.7473 4.7562 4.7562 5.6544 5.6544 6.7843 6.7843 6.9084 6.9084 7.4089 7.4089 7.5308 7.5308 7.8007 7.8007 k =-0.4643 0.2747-0.0000 ( 8198 PWs) bands (ev): -3.2010 -3.2010 -1.5833 -1.5833 -0.6488 -0.6488 1.7304 1.7304 2.3730 2.3730 2.6509 2.6509 4.0750 4.0750 4.2488 4.2488 4.5214 4.5214 4.6855 4.6855 4.7347 4.7347 4.7769 4.7769 5.6907 5.6907 6.7798 6.7798 6.8198 6.8198 7.3846 7.3846 7.5374 7.5374 7.9004 7.9004 k =-0.4572 0.2958-0.0000 ( 8196 PWs) bands (ev): -3.1912 -3.1912 -1.5819 -1.5819 -0.6652 -0.6652 1.7296 1.7296 2.3932 2.3932 2.6644 2.6644 4.1014 4.1014 4.2504 4.2504 4.4724 4.4724 4.6926 4.6926 4.7203 4.7203 4.8011 4.8011 5.7307 5.7307 6.6910 6.6910 6.8215 6.8215 7.3532 7.3532 7.5507 7.5507 7.9705 7.9705 k =-0.4500 0.3169-0.0000 ( 8196 PWs) bands (ev): -3.1799 -3.1799 -1.5802 -1.5802 -0.6841 -0.6841 1.7285 1.7285 2.4169 2.4169 2.6802 2.6802 4.1315 4.1315 4.2533 4.2533 4.4188 4.4188 4.6929 4.6929 4.7118 4.7118 4.8284 4.8284 5.7731 5.7731 6.5907 6.5907 6.8412 6.8412 7.3176 7.3176 7.5690 7.5690 8.0019 8.0019 k =-0.4429 0.3380-0.0000 ( 8212 PWs) bands (ev): -3.1670 -3.1670 -1.5782 -1.5782 -0.7051 -0.7051 1.7273 1.7273 2.4439 2.4439 2.6981 2.6981 4.1650 4.1650 4.2578 4.2578 4.3616 4.3616 4.6761 4.6761 4.7197 4.7197 4.8582 4.8582 5.8168 5.8168 6.4920 6.4920 6.8661 6.8661 7.2800 7.2800 7.5910 7.5910 8.0235 8.0235 k =-0.4357 0.3591-0.0000 ( 8208 PWs) bands (ev): -3.1527 -3.1527 -1.5761 -1.5761 -0.7281 -0.7281 1.7259 1.7259 2.4742 2.4742 2.7179 2.7179 4.2011 4.2011 4.2640 4.2640 4.3015 4.3015 4.6541 4.6541 4.7324 4.7324 4.8901 4.8901 5.8608 5.8608 6.3958 6.3958 6.8957 6.8957 7.2421 7.2421 7.6157 7.6157 8.0451 8.0451 k =-0.4286 0.3802-0.0000 ( 8204 PWs) bands (ev): -3.1370 -3.1370 -1.5737 -1.5737 -0.7527 -0.7527 1.7242 1.7242 2.5076 2.5076 2.7395 2.7395 4.2342 4.2342 4.2434 4.2434 4.2727 4.2727 4.6299 4.6299 4.7473 4.7473 4.9238 4.9238 5.9046 5.9046 6.3025 6.3025 6.9300 6.9300 7.2050 7.2050 7.6420 7.6420 8.0690 8.0690 k =-0.4214 0.4013-0.0000 ( 8204 PWs) bands (ev): -3.1200 -3.1200 -1.5711 -1.5711 -0.7786 -0.7786 1.7222 1.7222 2.5440 2.5440 2.7627 2.7627 4.1735 4.1735 4.2748 4.2748 4.2871 4.2871 4.6041 4.6041 4.7642 4.7642 4.9589 4.9589 5.9477 5.9477 6.2121 6.2121 6.9686 6.9686 7.1700 7.1700 7.6688 7.6688 8.0957 8.0957 k =-0.4143 0.4224-0.0000 ( 8194 PWs) bands (ev): -3.1019 -3.1019 -1.5683 -1.5683 -0.8057 -0.8057 1.7199 1.7199 2.5832 2.5832 2.7874 2.7874 4.1073 4.1073 4.2914 4.2914 4.3226 4.3226 4.5772 4.5772 4.7831 4.7831 4.9950 4.9950 5.9898 5.9898 6.1250 6.1250 7.0111 7.0111 7.1382 7.1382 7.6943 7.6943 8.1256 8.1256 k =-0.4072 0.4436-0.0000 ( 8190 PWs) bands (ev): -3.0827 -3.0827 -1.5653 -1.5653 -0.8335 -0.8335 1.7173 1.7173 2.6250 2.6250 2.8132 2.8132 4.0398 4.0398 4.3053 4.3053 4.3627 4.3627 4.5496 4.5496 4.8042 4.8042 5.0320 5.0320 6.0276 6.0276 6.0444 6.0444 7.0542 7.0542 7.1131 7.1131 7.7165 7.7165 8.1585 8.1585 k =-0.4000 0.4647-0.0000 ( 8202 PWs) bands (ev): -3.0627 -3.0627 -1.5620 -1.5620 -0.8619 -0.8619 1.7144 1.7144 2.6692 2.6692 2.8400 2.8400 3.9713 3.9713 4.3203 4.3203 4.4021 4.4021 4.5219 4.5219 4.8276 4.8276 5.0696 5.0696 5.9592 5.9592 6.0724 6.0724 7.0693 7.0693 7.1237 7.1237 7.7327 7.7327 8.1938 8.1938 k =-0.3929 0.4858-0.0000 ( 8208 PWs) bands (ev): -3.0419 -3.0419 -1.5586 -1.5586 -0.8905 -0.8905 1.7111 1.7111 2.7155 2.7155 2.8675 2.8675 3.9023 3.9023 4.3365 4.3365 4.4386 4.4386 4.4958 4.4958 4.8535 4.8535 5.1076 5.1076 5.8819 5.8819 6.1118 6.1118 7.0527 7.0527 7.1735 7.1735 7.7400 7.7400 8.2291 8.2291 k =-0.3857 0.5069-0.0000 ( 8218 PWs) bands (ev): -3.0206 -3.0206 -1.5549 -1.5549 -0.9192 -0.9192 1.7074 1.7074 2.7637 2.7637 2.8953 2.8953 3.8331 3.8331 4.3535 4.3535 4.4545 4.4545 4.4884 4.4884 4.8820 4.8820 5.1459 5.1459 5.8077 5.8077 6.1507 6.1507 7.0362 7.0362 7.2309 7.2309 7.7358 7.7358 8.2533 8.2533 k =-0.3786 0.5280-0.0000 ( 8206 PWs) bands (ev): -2.9988 -2.9988 -1.5510 -1.5510 -0.9476 -0.9476 1.7033 1.7033 2.8135 2.8135 2.9231 2.9231 3.7644 3.7644 4.3702 4.3702 4.4339 4.4339 4.5161 4.5161 4.9132 4.9132 5.1843 5.1843 5.7370 5.7370 6.1891 6.1891 7.0235 7.0235 7.2916 7.2916 7.7192 7.7192 8.2366 8.2366 k =-0.3715 0.5491-0.0000 ( 8214 PWs) bands (ev): -2.9768 -2.9768 -1.5469 -1.5469 -0.9755 -0.9755 1.6988 1.6988 2.8644 2.8644 2.9504 2.9504 3.6968 3.6968 4.3812 4.3812 4.4150 4.4150 4.5457 4.5457 4.9469 4.9469 5.2226 5.2226 5.6696 5.6696 6.2269 6.2269 7.0153 7.0153 7.3547 7.3547 7.6909 7.6909 8.1893 8.1893 k =-0.3643 0.5702-0.0000 ( 8200 PWs) bands (ev): -2.9547 -2.9547 -1.5426 -1.5426 -1.0027 -1.0027 1.6938 1.6938 2.9157 2.9157 2.9769 2.9769 3.6313 3.6313 4.3694 4.3694 4.4192 4.4192 4.5727 4.5727 4.9829 4.9829 5.2609 5.2609 5.6056 5.6056 6.2643 6.2643 7.0117 7.0117 7.4190 7.4190 7.6539 7.6539 8.1338 8.1338 k =-0.3572 0.5913-0.0000 ( 8192 PWs) bands (ev): -2.9327 -2.9327 -1.5380 -1.5380 -1.0291 -1.0291 1.6884 1.6884 2.9652 2.9652 3.0031 3.0031 3.5690 3.5690 4.3461 4.3461 4.4354 4.4354 4.5967 4.5967 5.0207 5.0207 5.2989 5.2989 5.5450 5.5450 6.3012 6.3012 7.0129 7.0129 7.4817 7.4817 7.6130 7.6130 8.0768 8.0768 k =-0.3500 0.6124-0.0000 ( 8188 PWs) bands (ev): -2.9110 -2.9110 -1.5332 -1.5332 -1.0544 -1.0544 1.6826 1.6826 3.0034 3.0034 3.0367 3.0367 3.5117 3.5117 4.3218 4.3218 4.4530 4.4530 4.6176 4.6176 5.0599 5.0599 5.3366 5.3366 5.4879 5.4879 6.3374 6.3374 7.0187 7.0187 7.5209 7.5209 7.5918 7.5918 8.0208 8.0208 k =-0.3429 0.6335-0.0000 ( 8198 PWs) bands (ev): -2.8898 -2.8898 -1.5281 -1.5281 -1.0785 -1.0785 1.6762 1.6762 3.0213 3.0213 3.0839 3.0839 3.4620 3.4620 4.2982 4.2982 4.4704 4.4704 4.6357 4.6357 5.0998 5.0998 5.3735 5.3735 5.4345 5.4345 6.3726 6.3726 7.0291 7.0291 7.4907 7.4907 7.6374 7.6374 7.9673 7.9673 k =-0.3358 0.6546-0.0000 ( 8196 PWs) bands (ev): -2.8693 -2.8693 -1.5228 -1.5228 -1.1012 -1.1012 1.6695 1.6695 3.0253 3.0253 3.1348 3.1348 3.4227 3.4227 4.2759 4.2759 4.4868 4.4868 4.6514 4.6514 5.1399 5.1399 5.3813 5.3813 5.4130 5.4130 6.4066 6.4066 7.0437 7.0437 7.4408 7.4408 7.6994 7.6994 7.9185 7.9185 k =-0.3286 0.6757-0.0000 ( 8200 PWs) bands (ev): -2.8497 -2.8497 -1.5172 -1.5172 -1.1223 -1.1223 1.6622 1.6622 3.0163 3.0163 3.1856 3.1856 3.3966 3.3966 4.2551 4.2551 4.5020 4.5020 4.6649 4.6649 5.1797 5.1797 5.3354 5.3354 5.4479 5.4479 6.4389 6.4389 7.0622 7.0622 7.3884 7.3884 7.7554 7.7554 7.8807 7.8807 k =-0.3215 0.6968-0.0000 ( 8214 PWs) bands (ev): -2.8311 -2.8311 -1.5114 -1.5114 -1.1418 -1.1418 1.6546 1.6546 2.9943 2.9943 3.2350 3.2350 3.3844 3.3844 4.2362 4.2362 4.5157 4.5157 4.6766 4.6766 5.2187 5.2187 5.2917 5.2917 5.4831 5.4831 6.4691 6.4691 7.0842 7.0842 7.3361 7.3361 7.7758 7.7758 7.8808 7.8808 k =-0.3143 0.7179-0.0000 ( 8214 PWs) bands (ev): -2.8138 -2.8138 -1.5053 -1.5053 -1.1594 -1.1594 1.6464 1.6464 2.9617 2.9617 3.2821 3.2821 3.3840 3.3840 4.2196 4.2196 4.5278 4.5278 4.6868 4.6868 5.2493 5.2493 5.2583 5.2583 5.5173 5.5173 6.4967 6.4967 7.1089 7.1089 7.2855 7.2855 7.7515 7.7515 7.9266 7.9266 k =-0.3072 0.7390-0.0000 ( 8218 PWs) bands (ev): -2.7981 -2.7981 -1.4989 -1.4989 -1.1753 -1.1753 1.6379 1.6379 2.9221 2.9221 3.3258 3.3258 3.3923 3.3923 4.2054 4.2054 4.5381 4.5381 4.6957 4.6957 5.2132 5.2132 5.2932 5.2932 5.5504 5.5504 6.5212 6.5212 7.1341 7.1341 7.2388 7.2388 7.7173 7.7173 7.9809 7.9809 k =-0.3000 0.7601-0.0000 ( 8198 PWs) bands (ev): -2.7839 -2.7839 -1.4923 -1.4923 -1.1891 -1.1891 1.6289 1.6289 2.8790 2.8790 3.3642 3.3642 3.4071 3.4071 4.1942 4.1942 4.5466 4.5466 4.7038 4.7038 5.1789 5.1789 5.3276 5.3276 5.5822 5.5822 6.5422 6.5422 7.1481 7.1481 7.2080 7.2080 7.6838 7.6838 8.0303 8.0303 k =-0.2929 0.7813-0.0000 ( 8202 PWs) bands (ev): -2.7716 -2.7716 -1.4855 -1.4855 -1.2009 -1.2009 1.6195 1.6195 2.8350 2.8350 3.3935 3.3935 3.4287 3.4287 4.1864 4.1864 4.5534 4.5534 4.7112 4.7112 5.1476 5.1476 5.3599 5.3599 5.6126 5.6126 6.5593 6.5593 7.1232 7.1232 7.2206 7.2206 7.6531 7.6531 8.0679 8.0679 k =-0.2858 0.8024-0.0000 ( 8202 PWs) bands (ev): -2.7613 -2.7613 -1.4784 -1.4784 -1.2105 -1.2105 1.6098 1.6098 2.7917 2.7917 3.4126 3.4126 3.4558 3.4558 4.1823 4.1823 4.5583 4.5583 4.7181 4.7181 5.1193 5.1193 5.3896 5.3896 5.6414 5.6414 6.5721 6.5721 7.0833 7.0833 7.2526 7.2526 7.6257 7.6257 8.0869 8.0869 k =-0.2786 0.8235-0.0000 ( 8202 PWs) bands (ev): -2.7532 -2.7532 -1.4710 -1.4710 -1.2180 -1.2180 1.5997 1.5997 2.7506 2.7506 3.4252 3.4252 3.4826 3.4826 4.1823 4.1823 4.5615 4.5615 4.7247 4.7247 5.0940 5.0940 5.4165 5.4165 5.6689 5.6689 6.5807 6.5807 7.0427 7.0427 7.2894 7.2894 7.6023 7.6023 8.0835 8.0835 k =-0.2786 0.8235-0.0000 ( 8202 PWs) bands (ev): -2.7532 -2.7532 -1.4710 -1.4710 -1.2180 -1.2180 1.5997 1.5997 2.7506 2.7506 3.4252 3.4252 3.4826 3.4826 4.1823 4.1823 4.5615 4.5615 4.7247 4.7247 5.0940 5.0940 5.4165 5.4165 5.6689 5.6689 6.5807 6.5807 7.0427 7.0427 7.2894 7.2894 7.6023 7.6023 8.0835 8.0835 k =-0.2786 0.8235 0.0224 ( 8214 PWs) bands (ev): -2.7527 -2.7527 -1.4859 -1.4859 -1.2018 -1.2018 1.5963 1.5963 2.7529 2.7529 3.4268 3.4268 3.4833 3.4833 4.1826 4.1826 4.5601 4.5601 4.7240 4.7240 5.0933 5.0933 5.4125 5.4125 5.6700 5.6700 6.5814 6.5814 7.0432 7.0432 7.2913 7.2913 7.5918 7.5918 8.0885 8.0885 k =-0.2786 0.8235 0.0448 ( 8201 PWs) bands (ev): -2.7513 -2.7513 -1.5226 -1.5226 -1.1610 -1.1610 1.5865 1.5865 2.7598 2.7598 3.4316 3.4316 3.4855 3.4855 4.1834 4.1834 4.5556 4.5556 4.7218 4.7218 5.0912 5.0912 5.4008 5.4008 5.6732 5.6732 6.5835 6.5835 7.0446 7.0446 7.2973 7.2973 7.5618 7.5618 8.1031 8.1031 k =-0.2786 0.8235 0.0671 ( 8205 PWs) bands (ev): -2.7489 -2.7489 -1.5697 -1.5697 -1.1071 -1.1071 1.5703 1.5703 2.7713 2.7713 3.4392 3.4392 3.4891 3.4891 4.1848 4.1848 4.5484 4.5484 4.7182 4.7182 5.0877 5.0877 5.3817 5.3817 5.6784 5.6784 6.5870 6.5870 7.0461 7.0461 7.3074 7.3074 7.5162 7.5162 8.1256 8.1256 k =-0.2786 0.8235 0.0895 ( 8205 PWs) bands (ev): -2.7456 -2.7456 -1.6209 -1.6209 -1.0465 -1.0465 1.5482 1.5482 2.7871 2.7871 3.4495 3.4495 3.4943 3.4943 4.1868 4.1868 4.5384 4.5384 4.7131 4.7131 5.0830 5.0830 5.3555 5.3555 5.6853 5.6853 6.5916 6.5916 7.0468 7.0468 7.3205 7.3205 7.4609 7.4609 8.1543 8.1543 k =-0.2786 0.8235 0.1119 ( 8205 PWs) bands (ev): -2.7413 -2.7413 -1.6736 -1.6736 -0.9817 -0.9817 1.5204 1.5204 2.8071 2.8071 3.4619 3.4619 3.5012 3.5012 4.1893 4.1893 4.5260 4.5260 4.7066 4.7066 5.0772 5.0772 5.3228 5.3228 5.6938 5.6938 6.5970 6.5970 7.0458 7.0458 7.3249 7.3249 7.4123 7.4123 8.1872 8.1872 k =-0.2786 0.8235 0.1343 ( 8209 PWs) bands (ev): -2.7360 -2.7360 -1.7263 -1.7263 -0.9144 -0.9144 1.4876 1.4876 2.8310 2.8310 3.4760 3.4760 3.5097 3.5097 4.1924 4.1924 4.5114 4.5114 4.6987 4.6987 5.0705 5.0705 5.2842 5.2842 5.7038 5.7038 6.6030 6.6030 7.0429 7.0429 7.2833 7.2833 7.4114 7.4114 8.2199 8.2199 k =-0.2786 0.8235 0.1567 ( 8211 PWs) bands (ev): -2.7298 -2.7298 -1.7784 -1.7784 -0.8450 -0.8450 1.4501 1.4501 2.8588 2.8588 3.4910 3.4910 3.5203 3.5203 4.1959 4.1959 4.4950 4.4950 4.6893 4.6893 5.0629 5.0629 5.2403 5.2403 5.7151 5.7151 6.6089 6.6089 7.0378 7.0378 7.2126 7.2126 7.4444 7.4444 8.2414 8.2414 k =-0.2786 0.8235 0.1790 ( 8213 PWs) bands (ev): -2.7225 -2.7225 -1.8296 -1.8296 -0.7742 -0.7742 1.4083 1.4083 2.8903 2.8903 3.5062 3.5062 3.5331 3.5331 4.1999 4.1999 4.4772 4.4772 4.6783 4.6783 5.0546 5.0546 5.1919 5.1919 5.7278 5.7278 6.6136 6.6136 7.0309 7.0309 7.1365 7.1365 7.4903 7.4903 8.2372 8.2372 k =-0.2786 0.8235 0.2014 ( 8214 PWs) bands (ev): -2.7143 -2.7143 -1.8797 -1.8797 -0.7021 -0.7021 1.3629 1.3629 2.9252 2.9252 3.5211 3.5211 3.5481 3.5481 4.2043 4.2043 4.4582 4.4582 4.6652 4.6652 5.0454 5.0454 5.1401 5.1401 5.7417 5.7417 6.6156 6.6156 7.0219 7.0219 7.0629 7.0629 7.5446 7.5446 8.2137 8.2137 k =-0.2786 0.8235 0.2238 ( 8210 PWs) bands (ev): -2.7050 -2.7050 -1.9284 -1.9284 -0.6291 -0.6291 1.3141 1.3141 2.9635 2.9635 3.5357 3.5357 3.5648 3.5648 4.2091 4.2091 4.4385 4.4385 4.6498 4.6498 5.0352 5.0352 5.0862 5.0862 5.7569 5.7569 6.6123 6.6123 6.9903 6.9903 7.0174 7.0174 7.6060 7.6060 8.1832 8.1832 k =-0.2786 0.8235 0.2462 ( 8222 PWs) bands (ev): -2.6946 -2.6946 -1.9757 -1.9757 -0.5552 -0.5552 1.2623 1.2623 3.0049 3.0049 3.5502 3.5502 3.5827 3.5827 4.2140 4.2140 4.4184 4.4184 4.6312 4.6312 5.0194 5.0194 5.0361 5.0361 5.7733 5.7733 6.6001 6.6001 6.9351 6.9351 7.0063 7.0063 7.6736 7.6736 8.1514 8.1514 k =-0.2786 0.8235 0.2685 ( 8225 PWs) bands (ev): -2.6832 -2.6832 -2.0216 -2.0216 -0.4807 -0.4807 1.2078 1.2078 3.0494 3.0494 3.5648 3.5648 3.6010 3.6010 4.2190 4.2190 4.3985 4.3985 4.6084 4.6084 4.9734 4.9734 5.0163 5.0163 5.7909 5.7909 6.5753 6.5753 6.8946 6.8946 6.9965 6.9965 7.7468 7.7468 8.1212 8.1212 k =-0.2786 0.8235 0.2909 ( 8223 PWs) bands (ev): -2.6707 -2.6707 -2.0660 -2.0660 -0.4056 -0.4056 1.1509 1.1509 3.0969 3.0969 3.5795 3.5795 3.6193 3.6193 4.2240 4.2240 4.3789 4.3789 4.5800 4.5800 4.9228 4.9228 5.0030 5.0030 5.8095 5.8095 6.5374 6.5374 6.8710 6.8710 6.9870 6.9870 7.8250 7.8250 8.0944 8.0944 k =-0.2786 0.8235 0.3133 ( 8221 PWs) bands (ev): -2.6570 -2.6570 -2.1088 -2.1088 -0.3302 -0.3302 1.0919 1.0919 3.1470 3.1470 3.5942 3.5942 3.6374 3.6374 4.2287 4.2287 4.3601 4.3601 4.5444 4.5444 4.8773 4.8773 4.9889 4.9889 5.8292 5.8292 6.4899 6.4899 6.8614 6.8614 6.9778 6.9778 7.9076 7.9076 8.0726 8.0726 k =-0.2786 0.8235 0.3357 ( 8221 PWs) bands (ev): -2.6423 -2.6423 -2.1501 -2.1501 -0.2545 -0.2545 1.0310 1.0310 3.1997 3.1997 3.6086 3.6086 3.6552 3.6552 4.2331 4.2331 4.3423 4.3423 4.5007 4.5007 4.8391 4.8391 4.9735 4.9735 5.8499 5.8499 6.4379 6.4379 6.8611 6.8611 6.9690 6.9690 7.9928 7.9928 8.0583 8.0583 k =-0.2786 0.8235 0.3581 ( 8215 PWs) bands (ev): -2.6263 -2.6263 -2.1899 -2.1899 -0.1788 -0.1788 0.9683 0.9683 3.2545 3.2545 3.6223 3.6223 3.6727 3.6727 4.2366 4.2366 4.3255 4.3255 4.4495 4.4495 4.8091 4.8091 4.9566 4.9566 5.8714 5.8714 6.3853 6.3853 6.8658 6.8658 6.9608 6.9608 8.0418 8.0418 8.0912 8.0912 k =-0.2786 0.8235 0.3804 ( 8208 PWs) bands (ev): -2.6091 -2.6091 -2.2281 -2.2281 -0.1029 -0.1029 0.9040 0.9040 3.3111 3.3111 3.6349 3.6349 3.6901 3.6901 4.2387 4.2387 4.3090 4.3090 4.3935 4.3935 4.7869 4.7869 4.9384 4.9384 5.8938 5.8938 6.3346 6.3346 6.8731 6.8731 6.9531 6.9531 8.0437 8.0437 8.1824 8.1824 k =-0.2786 0.8235 0.4028 ( 8209 PWs) bands (ev): -2.5908 -2.5908 -2.2647 -2.2647 -0.0272 -0.0272 0.8383 0.8383 3.3688 3.3688 3.6458 3.6458 3.7079 3.7079 4.2369 4.2369 4.2891 4.2891 4.3409 4.3409 4.7715 4.7715 4.9190 4.9190 5.9168 5.9168 6.2871 6.2871 6.8811 6.8811 6.9462 6.9462 8.0522 8.0522 8.2783 8.2783 k =-0.2786 0.8235 0.4252 ( 8214 PWs) bands (ev): -2.5711 -2.5711 -2.2999 -2.2999 0.0483 0.0483 0.7712 0.7712 3.4267 3.4267 3.6547 3.6547 3.7266 3.7266 4.2166 4.2166 4.2639 4.2639 4.3101 4.3101 4.7618 4.7618 4.8991 4.8991 5.9405 5.9405 6.2432 6.2432 6.8889 6.8889 6.9399 6.9399 8.0699 8.0699 8.3750 8.3750 k =-0.2786 0.8235 0.4476 ( 8211 PWs) bands (ev): -2.5502 -2.5502 -2.3335 -2.3335 0.1235 0.1235 0.7029 0.7029 3.4832 3.4832 3.6608 3.6608 3.7476 3.7476 4.1614 4.1614 4.2549 4.2549 4.2977 4.2977 4.7567 4.7567 4.8792 4.8792 5.9649 5.9649 6.2030 6.2030 6.8959 6.8959 6.9343 6.9343 8.0973 8.0973 8.4651 8.4651 k =-0.2786 0.8235 0.4700 ( 8217 PWs) bands (ev): -2.5280 -2.5280 -2.3656 -2.3656 0.1983 0.1983 0.6334 0.6334 3.5357 3.5357 3.6634 3.6634 3.7730 3.7730 4.0949 4.0949 4.2522 4.2522 4.2917 4.2917 4.7555 4.7555 4.8605 4.8605 5.9898 5.9898 6.1663 6.1663 6.9020 6.9020 6.9294 6.9294 8.1343 8.1343 8.5018 8.5018 k =-0.2786 0.8235 0.4923 ( 8214 PWs) bands (ev): -2.5044 -2.5044 -2.3962 -2.3962 0.2725 0.2725 0.5630 0.5630 3.5811 3.5811 3.6618 3.6618 3.8055 3.8055 4.0271 4.0271 4.2506 4.2506 4.2886 4.2886 4.7571 4.7571 4.8443 4.8443 6.0154 6.0154 6.1327 6.1327 6.9070 6.9070 6.9251 6.9251 8.1805 8.1805 8.4478 8.4478 k =-0.2786 0.8235 0.5147 ( 8220 PWs) bands (ev): -2.4796 -2.4796 -2.4253 -2.4253 0.3462 0.3462 0.4916 0.4916 3.6161 3.6161 3.6547 3.6547 3.8478 3.8478 3.9616 3.9616 4.2495 4.2495 4.2872 4.2872 4.7597 4.7597 4.8327 4.8327 6.0414 6.0414 6.1020 6.1020 6.9111 6.9111 6.9215 6.9215 8.2342 8.2342 8.3774 8.3774 k =-0.2786 0.8235 0.5371 ( 8224 PWs) bands (ev): -2.4554 -2.4554 -2.4509 -2.4509 0.4159 0.4159 0.4227 0.4227 3.6385 3.6385 3.6418 3.6418 3.8948 3.8948 3.9066 3.9066 4.2492 4.2492 4.2867 4.2867 4.7610 4.7610 4.8283 4.8283 6.0614 6.0614 6.0805 6.0805 6.9131 6.9131 6.9196 6.9196 8.2776 8.2776 8.3276 8.3276 k =-0.2786 0.8235 0.5371 ( 8224 PWs) bands (ev): -2.4554 -2.4554 -2.4509 -2.4509 0.4159 0.4159 0.4227 0.4227 3.6385 3.6385 3.6418 3.6418 3.8948 3.8948 3.9066 3.9066 4.2492 4.2492 4.2867 4.2867 4.7610 4.7610 4.8283 4.8283 6.0614 6.0614 6.0805 6.0805 6.9131 6.9131 6.9196 6.9196 8.2776 8.2776 8.3276 8.3276 k =-0.2858 0.8024 0.5371 ( 8240 PWs) bands (ev): -2.4568 -2.4568 -2.4528 -2.4528 0.4048 0.4048 0.4091 0.4091 3.6754 3.6754 3.6825 3.6825 3.8874 3.8874 3.9028 3.9028 4.2731 4.2731 4.3075 4.3075 4.7510 4.7510 4.8121 4.8121 6.0556 6.0556 6.0734 6.0734 6.8775 6.8775 6.8816 6.8816 8.2219 8.2219 8.2688 8.2688 k =-0.2929 0.7813 0.5371 ( 8236 PWs) bands (ev): -2.4584 -2.4584 -2.4549 -2.4549 0.3923 0.3923 0.3942 0.3942 3.7117 3.7117 3.7233 3.7233 3.8805 3.8805 3.9001 3.9001 4.2971 4.2971 4.3268 4.3268 4.7453 4.7453 4.7986 4.7986 6.0504 6.0504 6.0668 6.0668 6.8404 6.8404 6.8422 6.8422 8.1675 8.1675 8.2109 8.2109 k =-0.3000 0.7601 0.5371 ( 8228 PWs) bands (ev): -2.4602 -2.4602 -2.4571 -2.4571 0.3782 0.3782 0.3786 0.3786 3.7464 3.7464 3.7632 3.7632 3.8755 3.8755 3.8996 3.8996 4.3193 4.3193 4.3428 4.3428 4.7451 4.7451 4.7889 4.7889 6.0456 6.0456 6.0603 6.0603 6.8016 6.8016 6.8019 6.8019 8.1167 8.1167 8.1565 8.1565 k =-0.3072 0.7390 0.5371 ( 8240 PWs) bands (ev): -2.4621 -2.4621 -2.4596 -2.4596 0.3610 0.3610 0.3636 0.3636 3.7781 3.7781 3.8003 3.8003 3.8745 3.8745 3.9032 3.9032 4.3379 4.3379 4.3539 4.3539 4.7514 4.7514 4.7842 4.7842 6.0408 6.0408 6.0536 6.0536 6.7598 6.7598 6.7621 6.7621 8.0712 8.0712 8.1073 8.1073 k =-0.3143 0.7179 0.5371 ( 8248 PWs) bands (ev): -2.4643 -2.4643 -2.4621 -2.4621 0.3430 0.3430 0.3476 0.3476 3.8043 3.8043 3.8280 3.8280 3.8842 3.8842 3.9130 3.9130 4.3514 4.3514 4.3592 4.3592 4.7645 4.7645 4.7855 4.7855 6.0359 6.0359 6.0465 6.0465 6.7169 6.7169 6.7210 6.7210 8.0323 8.0323 8.0649 8.0649 k =-0.3215 0.6968 0.5371 ( 8240 PWs) bands (ev): -2.4665 -2.4665 -2.4648 -2.4648 0.3241 0.3241 0.3306 0.3306 3.8232 3.8232 3.8396 3.8396 3.9112 3.9112 3.9313 3.9313 4.3585 4.3585 4.3587 4.3587 4.7842 4.7842 4.7938 4.7938 6.0305 6.0305 6.0388 6.0388 6.6732 6.6732 6.6788 6.6788 8.0011 8.0011 8.0304 8.0304 k =-0.3286 0.6757 0.5371 ( 8236 PWs) bands (ev): -2.4689 -2.4689 -2.4676 -2.4676 0.3046 0.3046 0.3128 0.3128 3.8353 3.8353 3.8428 3.8428 3.9474 3.9474 3.9571 3.9571 4.3527 4.3527 4.3596 4.3596 4.8092 4.8092 4.8095 4.8095 6.0244 6.0244 6.0302 6.0302 6.6287 6.6287 6.6356 6.6356 7.9783 7.9783 8.0046 8.0046 k =-0.3358 0.6546 0.5371 ( 8228 PWs) bands (ev): -2.4714 -2.4714 -2.4705 -2.4705 0.2846 0.2846 0.2944 0.2944 3.8432 3.8432 3.8445 3.8445 3.9860 3.9860 3.9877 3.9877 4.3426 4.3426 4.3544 4.3544 4.8310 4.8310 4.8395 4.8395 6.0175 6.0175 6.0206 6.0206 6.5837 6.5837 6.5915 6.5915 7.9643 7.9643 7.9881 7.9881 k =-0.3429 0.6335 0.5371 ( 8228 PWs) bands (ev): -2.4741 -2.4741 -2.4735 -2.4735 0.2642 0.2642 0.2754 0.2754 3.8464 3.8464 3.8492 3.8492 4.0206 4.0206 4.0248 4.0248 4.3295 4.3295 4.3443 4.3443 4.8584 4.8584 4.8728 4.8728 6.0095 6.0095 6.0100 6.0100 6.5384 6.5384 6.5468 6.5468 7.9595 7.9595 7.9811 7.9811 k =-0.3500 0.6124 0.5371 ( 8220 PWs) bands (ev): -2.4768 -2.4768 -2.4766 -2.4766 0.2436 0.2436 0.2561 0.2561 3.8490 3.8490 3.8546 3.8546 4.0541 4.0541 4.0628 4.0628 4.3143 4.3143 4.3306 4.3306 4.8902 4.8902 4.9087 4.9087 5.9982 5.9982 6.0004 6.0004 6.4931 6.4931 6.5019 6.5019 7.9637 7.9637 7.9839 7.9839 k =-0.3572 0.5913 0.5371 ( 8220 PWs) bands (ev): -2.4797 -2.4797 -2.4796 -2.4796 0.2230 0.2230 0.2365 0.2365 3.8524 3.8524 3.8598 3.8598 4.0874 4.0874 4.0997 4.0997 4.2977 4.2977 4.3144 4.3144 4.9254 4.9254 4.9464 4.9464 5.9853 5.9853 5.9901 5.9901 6.4480 6.4480 6.4570 6.4570 7.9769 7.9769 7.9963 7.9963 k =-0.3643 0.5702 0.5371 ( 8220 PWs) bands (ev): -2.4829 -2.4829 -2.4825 -2.4825 0.2024 0.2024 0.2168 0.2168 3.8565 3.8565 3.8652 3.8652 4.1200 4.1200 4.1347 4.1347 4.2806 4.2806 4.2970 4.2970 4.9633 4.9633 4.9855 4.9855 5.9713 5.9713 5.9786 5.9786 6.4036 6.4036 6.4125 6.4125 7.9989 7.9989 8.0180 8.0180 k =-0.3715 0.5491 0.5371 ( 8220 PWs) bands (ev): -2.4862 -2.4862 -2.4855 -2.4855 0.1821 0.1821 0.1972 0.1972 3.8612 3.8612 3.8706 3.8706 4.1512 4.1512 4.1671 4.1671 4.2635 4.2635 4.2798 4.2798 5.0034 5.0034 5.0258 5.0258 5.9564 5.9564 5.9660 5.9660 6.3599 6.3599 6.3689 6.3689 8.0291 8.0291 8.0487 8.0487 k =-0.3786 0.5280 0.5371 ( 8220 PWs) bands (ev): -2.4894 -2.4894 -2.4885 -2.4885 0.1621 0.1621 0.1778 0.1778 3.8662 3.8662 3.8761 3.8761 4.1804 4.1804 4.1945 4.1945 4.2473 4.2473 4.2657 4.2657 5.0452 5.0452 5.0670 5.0670 5.9408 5.9408 5.9523 5.9523 6.3174 6.3174 6.3263 6.3263 8.0673 8.0673 8.0880 8.0880 k =-0.3857 0.5069 0.5371 ( 8208 PWs) bands (ev): -2.4927 -2.4927 -2.4916 -2.4916 0.1427 0.1427 0.1586 0.1586 3.8715 3.8715 3.8816 3.8816 4.2038 4.2038 4.2087 4.2087 4.2358 4.2358 4.2630 4.2630 5.0886 5.0886 5.1091 5.1091 5.9246 5.9246 5.9377 5.9377 6.2763 6.2763 6.2852 6.2852 8.1127 8.1127 8.1352 8.1352 k =-0.3929 0.4858 0.5371 ( 8202 PWs) bands (ev): -2.4959 -2.4959 -2.4946 -2.4946 0.1239 0.1239 0.1400 0.1400 3.8767 3.8767 3.8869 3.8869 4.2034 4.2034 4.2047 4.2047 4.2459 4.2459 4.2786 4.2786 5.1333 5.1333 5.1521 5.1521 5.9083 5.9083 5.9225 5.9225 6.2366 6.2366 6.2458 6.2458 8.1648 8.1648 8.1897 8.1897 k =-0.4000 0.4647 0.5371 ( 8222 PWs) bands (ev): -2.4991 -2.4991 -2.4977 -2.4977 0.1058 0.1058 0.1219 0.1219 3.8819 3.8819 3.8920 3.8920 4.1899 4.1899 4.1919 4.1919 4.2687 4.2687 4.3010 4.3010 5.1790 5.1790 5.1958 5.1958 5.8920 5.8920 5.9069 5.9069 6.1986 6.1986 6.2083 6.2083 8.2229 8.2229 8.2509 8.2509 k =-0.4072 0.4436 0.5371 ( 8224 PWs) bands (ev): -2.5022 -2.5022 -2.5007 -2.5007 0.0886 0.0886 0.1045 0.1045 3.8867 3.8867 3.8967 3.8967 4.1750 4.1750 4.1779 4.1779 4.2919 4.2919 4.3238 4.3238 5.2257 5.2257 5.2401 5.2401 5.8763 5.8763 5.8913 5.8913 6.1624 6.1624 6.1728 6.1728 8.2861 8.2861 8.3178 8.3178 k =-0.4143 0.4224 0.5371 ( 8228 PWs) bands (ev): -2.5053 -2.5053 -2.5037 -2.5037 0.0724 0.0724 0.0878 0.0878 3.8913 3.8913 3.9011 3.9011 4.1604 4.1604 4.1642 4.1642 4.3138 4.3138 4.3452 4.3452 5.2728 5.2728 5.2849 5.2849 5.8614 5.8614 5.8761 5.8761 6.1280 6.1280 6.1395 6.1395 8.3531 8.3531 8.3895 8.3895 k =-0.4214 0.4013 0.5371 ( 8226 PWs) bands (ev): -2.5082 -2.5082 -2.5066 -2.5066 0.0573 0.0573 0.0721 0.0721 3.8954 3.8954 3.9051 3.9051 4.1468 4.1468 4.1512 4.1512 4.3342 4.3342 4.3649 4.3649 5.3202 5.3202 5.3297 5.3297 5.8478 5.8478 5.8615 5.8615 6.0955 6.0955 6.1084 6.1084 8.4218 8.4218 8.4638 8.4638 k =-0.4286 0.3802 0.5371 ( 8242 PWs) bands (ev): -2.5110 -2.5110 -2.5094 -2.5094 0.0433 0.0433 0.0573 0.0573 3.8992 3.8992 3.9087 3.9087 4.1342 4.1342 4.1390 4.1390 4.3529 4.3529 4.3825 4.3825 5.3671 5.3671 5.3741 5.3741 5.8358 5.8358 5.8481 5.8481 6.0650 6.0650 6.0795 6.0795 8.4774 8.4774 8.4910 8.4910 k =-0.4357 0.3591 0.5371 ( 8238 PWs) bands (ev): -2.5136 -2.5136 -2.5121 -2.5121 0.0305 0.0305 0.0436 0.0436 3.9027 3.9027 3.9120 3.9120 4.1228 4.1228 4.1276 4.1276 4.3700 4.3700 4.3980 4.3980 5.4131 5.4131 5.4176 5.4176 5.8259 5.8259 5.8363 5.8363 6.0364 6.0364 6.0529 6.0529 8.4222 8.4222 8.4366 8.4366 k =-0.4429 0.3380 0.5371 ( 8246 PWs) bands (ev): -2.5160 -2.5160 -2.5146 -2.5146 0.0190 0.0190 0.0311 0.0311 3.9058 3.9058 3.9150 3.9150 4.1127 4.1127 4.1171 4.1171 4.3853 4.3853 4.4115 4.4115 5.4572 5.4572 5.4594 5.4594 5.8186 5.8186 5.8263 5.8263 6.0098 6.0098 6.0284 6.0284 8.3497 8.3497 8.3641 8.3641 k =-0.4500 0.3169 0.5371 ( 8246 PWs) bands (ev): -2.5182 -2.5182 -2.5169 -2.5169 0.0088 0.0088 0.0197 0.0197 3.9088 3.9088 3.9176 3.9176 4.1036 4.1036 4.1075 4.1075 4.3990 4.3990 4.4228 4.4228 5.4985 5.4985 5.4988 5.4988 5.8143 5.8143 5.8187 5.8187 5.9852 5.9852 6.0060 6.0060 8.2792 8.2792 8.2918 8.2918 k =-0.4572 0.2958 0.5371 ( 8246 PWs) bands (ev): -2.5201 -2.5201 -2.5189 -2.5189 0.0000 0.0000 0.0096 0.0096 3.9116 3.9116 3.9199 3.9199 4.0957 4.0957 4.0989 4.0989 4.4110 4.4110 4.4322 4.4322 5.5347 5.5347 5.5358 5.5358 5.8135 5.8135 5.8139 5.8139 5.9625 5.9625 5.9855 5.9855 8.2131 8.2131 8.2239 8.2239 k =-0.4643 0.2747 0.5371 ( 8250 PWs) bands (ev): -2.5218 -2.5218 -2.5208 -2.5208 -0.0073 -0.0073 0.0008 0.0008 3.9142 3.9142 3.9218 3.9218 4.0890 4.0890 4.0914 4.0914 4.4213 4.4213 4.4395 4.4395 5.5660 5.5660 5.5679 5.5679 5.8124 5.8124 5.8167 5.8167 5.9415 5.9415 5.9666 5.9666 8.1535 8.1535 8.1625 8.1625 k =-0.4714 0.2536 0.5371 ( 8236 PWs) bands (ev): -2.5232 -2.5232 -2.5223 -2.5223 -0.0132 -0.0132 -0.0066 -0.0066 3.9167 3.9167 3.9233 3.9233 4.0833 4.0833 4.0851 4.0851 4.4301 4.4301 4.4450 4.4450 5.5919 5.5919 5.5938 5.5938 5.8145 5.8145 5.8240 5.8240 5.9222 5.9222 5.9492 5.9492 8.1022 8.1022 8.1094 8.1094 k =-0.4786 0.2325 0.5371 ( 8240 PWs) bands (ev): -2.5242 -2.5242 -2.5236 -2.5236 -0.0176 -0.0176 -0.0126 -0.0126 3.9190 3.9190 3.9243 3.9243 4.0789 4.0789 4.0800 4.0800 4.4373 4.4373 4.4487 4.4487 5.6118 5.6118 5.6132 5.6132 5.8202 5.8202 5.8350 5.8350 5.9046 5.9046 5.9326 5.9326 8.0606 8.0606 8.0661 8.0661 k =-0.4857 0.2114 0.5371 ( 8248 PWs) bands (ev): -2.5250 -2.5250 -2.5245 -2.5245 -0.0205 -0.0205 -0.0171 -0.0171 3.9210 3.9210 3.9247 3.9247 4.0756 4.0756 4.0763 4.0763 4.4430 4.4430 4.4507 4.4507 5.6254 5.6254 5.6263 5.6263 5.8291 5.8291 5.8483 5.8483 5.8887 5.8887 5.9166 5.9166 8.0302 8.0302 8.0339 8.0339 k =-0.4929 0.1903 0.5371 ( 8256 PWs) bands (ev): -2.5253 -2.5253 -2.5251 -2.5251 -0.0219 -0.0219 -0.0202 -0.0202 3.9226 3.9226 3.9246 3.9246 4.0737 4.0737 4.0740 4.0740 4.4472 4.4472 4.4510 4.4510 5.6333 5.6333 5.6336 5.6336 5.8404 5.8404 5.8589 5.8589 5.8781 5.8781 5.9009 5.9009 8.0119 8.0119 8.0138 8.0138 k =-0.5000 0.1692 0.5371 ( 8252 PWs) bands (ev): -2.5254 -2.5254 -2.5254 -2.5254 -0.0218 -0.0218 -0.0218 -0.0218 3.9239 3.9239 3.9239 3.9239 4.0731 4.0731 4.0731 4.0731 4.4499 4.4499 4.4499 4.4499 5.6359 5.6359 5.6359 5.6359 5.8527 5.8527 5.8527 5.8527 5.8859 5.8859 5.8859 5.8859 8.0064 8.0064 8.0064 8.0064 k =-0.5000 0.1692 0.5371 ( 8252 PWs) bands (ev): -2.5254 -2.5254 -2.5254 -2.5254 -0.0218 -0.0218 -0.0218 -0.0218 3.9239 3.9239 3.9239 3.9239 4.0731 4.0731 4.0731 4.0731 4.4499 4.4499 4.4499 4.4499 5.6359 5.6359 5.6359 5.6359 5.8527 5.8527 5.8527 5.8527 5.8859 5.8859 5.8859 5.8859 8.0064 8.0064 8.0064 8.0064 k =-0.5000 0.1692 0.5147 ( 8256 PWs) bands (ev): -2.5774 -2.5774 -2.4723 -2.4723 -0.0819 -0.0819 0.0411 0.0411 3.9010 3.9010 3.9488 3.9488 4.0068 4.0068 4.1145 4.1145 4.4530 4.4530 4.4634 4.4634 5.6122 5.6122 5.6438 5.6438 5.7649 5.7649 5.8637 5.8637 5.9055 5.9055 5.9605 5.9605 8.0012 8.0012 8.0252 8.0252 k =-0.5000 0.1692 0.4923 ( 8252 PWs) bands (ev): -2.6282 -2.6282 -2.4182 -2.4182 -0.1392 -0.1392 0.1067 0.1067 3.8802 3.8802 3.9251 3.9251 3.9766 3.9766 4.1228 4.1228 4.4778 4.4778 4.4866 4.4866 5.5808 5.5808 5.6292 5.6292 5.6719 5.6719 5.8775 5.8775 5.9393 5.9393 6.0568 6.0568 8.0100 8.0100 8.0570 8.0570 k =-0.5000 0.1692 0.4700 ( 8248 PWs) bands (ev): -2.6775 -2.6775 -2.3633 -2.3633 -0.1935 -0.1935 0.1750 0.1750 3.8334 3.8334 3.8639 3.8639 4.0058 4.0058 4.1013 4.1013 4.5031 4.5031 4.5315 4.5315 5.5456 5.5456 5.5802 5.5802 5.5968 5.5968 5.9109 5.9109 5.9763 5.9763 6.1546 6.1546 8.0328 8.0328 8.1008 8.1008 k =-0.5000 0.1692 0.4476 ( 8240 PWs) bands (ev): -2.7252 -2.7252 -2.3080 -2.3080 -0.2447 -0.2447 0.2457 0.2457 3.7387 3.7387 3.8477 3.8477 4.0369 4.0369 4.0600 4.0600 4.5236 4.5236 4.5899 4.5899 5.4857 5.4857 5.5143 5.5143 5.5535 5.5535 5.9573 5.9573 6.0145 6.0145 6.2529 6.2529 8.0688 8.0688 8.1554 8.1554 k =-0.5000 0.1692 0.4252 ( 8234 PWs) bands (ev): -2.7712 -2.7712 -2.2524 -2.2524 -0.2928 -0.2928 0.3189 0.3189 3.6405 3.6405 3.8346 3.8346 4.0055 4.0055 4.0705 4.0705 4.5413 4.5413 4.6511 4.6511 5.3982 5.3982 5.4760 5.4760 5.5072 5.5072 6.0110 6.0110 6.0539 6.0539 6.3513 6.3513 8.1170 8.1170 8.2191 8.2191 k =-0.5000 0.1692 0.4028 ( 8240 PWs) bands (ev): -2.8154 -2.8154 -2.1968 -2.1968 -0.3377 -0.3377 0.3943 0.3943 3.5404 3.5404 3.8240 3.8240 3.9433 3.9433 4.1053 4.1053 4.5560 4.5560 4.7102 4.7102 5.3115 5.3115 5.4332 5.4332 5.4657 5.4657 6.0652 6.0652 6.0991 6.0991 6.4494 6.4494 8.1752 8.1752 8.2825 8.2825 k =-0.5000 0.1692 0.3804 ( 8244 PWs) bands (ev): -2.8577 -2.8577 -2.1416 -2.1416 -0.3793 -0.3793 0.4719 0.4719 3.4397 3.4397 3.8157 3.8157 3.8753 3.8753 4.1417 4.1417 4.5676 4.5676 4.7642 4.7642 5.2266 5.2266 5.3831 5.3831 5.4336 5.4336 6.1105 6.1105 6.1587 6.1587 6.5467 6.5467 8.2232 8.2232 8.2536 8.2536 k =-0.5000 0.1692 0.3581 ( 8236 PWs) bands (ev): -2.8980 -2.8980 -2.0870 -2.0870 -0.4174 -0.4174 0.5516 0.5516 3.3393 3.3393 3.7957 3.7957 3.8167 3.8167 4.1793 4.1793 4.5766 4.5766 4.8107 4.8107 5.1439 5.1439 5.3296 5.3296 5.4094 5.4094 6.1492 6.1492 6.2297 6.2297 6.6428 6.6428 8.1569 8.1569 8.3142 8.3142 k =-0.5000 0.1692 0.3357 ( 8232 PWs) bands (ev): -2.9362 -2.9362 -2.0333 -2.0333 -0.4521 -0.4521 0.6332 0.6332 3.2398 3.2398 3.7222 3.7222 3.8104 3.8104 4.2179 4.2179 4.5833 4.5833 4.8479 4.8479 5.0636 5.0636 5.2756 5.2756 5.3927 5.3927 6.1863 6.1863 6.3072 6.3072 6.7369 6.7369 8.0841 8.0841 8.3771 8.3771 k =-0.5000 0.1692 0.3133 ( 8220 PWs) bands (ev): -2.9723 -2.9723 -1.9811 -1.9811 -0.4833 -0.4833 0.7165 0.7165 3.1420 3.1420 3.6420 3.6420 3.8103 3.8103 4.2574 4.2574 4.5883 4.5883 4.8740 4.8740 4.9858 4.9858 5.2219 5.2219 5.3844 5.3844 6.2232 6.2232 6.3893 6.3893 6.8285 6.8285 8.0140 8.0140 8.4175 8.4175 k =-0.5000 0.1692 0.2909 ( 8212 PWs) bands (ev): -3.0061 -3.0061 -1.9307 -1.9307 -0.5108 -0.5108 0.8014 0.8014 3.0466 3.0466 3.5588 3.5588 3.8131 3.8131 4.2972 4.2972 4.5918 4.5918 4.8858 4.8858 4.9136 4.9136 5.1695 5.1695 5.3848 5.3848 6.2606 6.2606 6.4752 6.4752 6.9166 6.9166 7.9474 7.9474 8.4124 8.4124 k =-0.5000 0.1692 0.2685 ( 8220 PWs) bands (ev): -3.0377 -3.0377 -1.8825 -1.8825 -0.5347 -0.5347 0.8875 0.8875 2.9542 2.9542 3.4734 3.4734 3.8186 3.8186 4.3372 4.3372 4.5945 4.5945 4.8342 4.8342 4.8969 4.8969 5.1185 5.1185 5.3935 5.3935 6.2989 6.2989 6.5643 6.5643 7.0002 7.0002 7.8848 7.8848 8.3333 8.3333 k =-0.5000 0.1692 0.2462 ( 8202 PWs) bands (ev): -3.0669 -3.0669 -1.8369 -1.8369 -0.5550 -0.5550 0.9747 0.9747 2.8655 2.8655 3.3862 3.3862 3.8267 3.8267 4.3769 4.3769 4.5968 4.5968 4.7645 4.7645 4.8922 4.8922 5.0695 5.0695 5.4088 5.4088 6.3384 6.3384 6.6561 6.6561 7.0782 7.0782 7.8265 7.8265 8.2489 8.2489 k =-0.5000 0.1692 0.2238 ( 8206 PWs) bands (ev): -3.0937 -3.0937 -1.7944 -1.7944 -0.5716 -0.5716 1.0626 1.0626 2.7812 2.7812 3.2979 3.2979 3.8375 3.8375 4.4159 4.4159 4.5990 4.5990 4.6969 4.6969 4.8820 4.8820 5.0226 5.0226 5.4286 5.4286 6.3792 6.3792 6.7497 6.7497 7.1490 7.1490 7.7726 7.7726 8.1612 8.1612 k =-0.5000 0.1692 0.2014 ( 8198 PWs) bands (ev): -3.1181 -3.1181 -1.7552 -1.7552 -0.5849 -0.5849 1.1506 1.1506 2.7020 2.7020 3.2090 3.2090 3.8508 3.8508 4.4536 4.4536 4.6015 4.6015 4.6322 4.6322 4.8680 4.8680 4.9780 4.9780 5.4508 5.4508 6.4215 6.4215 6.8446 6.8446 7.2110 7.2110 7.7233 7.7233 8.0545 8.0545 k =-0.5000 0.1692 0.1790 ( 8190 PWs) bands (ev): -3.1401 -3.1401 -1.7198 -1.7198 -0.5949 -0.5949 1.2384 1.2384 2.6285 2.6285 3.1202 3.1202 3.8665 3.8665 4.4896 4.4896 4.5696 4.5696 4.6055 4.6055 4.8521 4.8521 4.9360 4.9360 5.4736 5.4736 6.4654 6.4654 6.9396 6.9396 7.2622 7.2622 7.6789 7.6789 7.9466 7.9466 k =-0.5000 0.1692 0.1567 ( 8198 PWs) bands (ev): -3.1595 -3.1595 -1.6884 -1.6884 -0.6021 -0.6021 1.3250 1.3250 2.5615 2.5615 3.0324 3.0324 3.8844 3.8844 4.5103 4.5103 4.5239 4.5239 4.6098 4.6098 4.8358 4.8358 4.8965 4.8965 5.4959 5.4959 6.5106 6.5106 7.0334 7.0334 7.3011 7.3011 7.6394 7.6394 7.8415 7.8415 k =-0.5000 0.1692 0.1343 ( 8196 PWs) bands (ev): -3.1764 -3.1764 -1.6612 -1.6612 -0.6067 -0.6067 1.4095 1.4095 2.5017 2.5017 2.9467 2.9467 3.9044 3.9044 4.4552 4.4552 4.5543 4.5543 4.6155 4.6155 4.8201 4.8201 4.8598 4.8598 5.5165 5.5165 6.5570 6.5570 7.1245 7.1245 7.3270 7.3270 7.6050 7.6050 7.7417 7.7417 k =-0.5000 0.1692 0.1119 ( 8196 PWs) bands (ev): -3.1907 -3.1907 -1.6382 -1.6382 -0.6093 -0.6093 1.4903 1.4903 2.4497 2.4497 2.8646 2.8646 3.9260 3.9260 4.4035 4.4035 4.5815 4.5815 4.6228 4.6228 4.8058 4.8058 4.8259 4.8259 5.5349 5.5349 6.6037 6.6037 7.2102 7.2102 7.3408 7.3408 7.5747 7.5747 7.6502 7.6502 k =-0.5000 0.1692 0.0895 ( 8186 PWs) bands (ev): -3.2025 -3.2025 -1.6195 -1.6195 -0.6104 -0.6104 1.5653 1.5653 2.4062 2.4062 2.7885 2.7885 3.9485 3.9485 4.3563 4.3563 4.6047 4.6047 4.6317 4.6317 4.7934 4.7934 4.7952 4.7952 5.5505 5.5505 6.6497 6.6497 7.2868 7.2868 7.3452 7.3452 7.5401 7.5401 7.5787 7.5787 k =-0.5000 0.1692 0.0671 ( 8186 PWs) bands (ev): -3.2117 -3.2117 -1.6050 -1.6050 -0.6106 -0.6106 1.6315 1.6315 2.3717 2.3717 2.7213 2.7213 3.9710 3.9710 4.3147 4.3147 4.6236 4.6236 4.6418 4.6418 4.7673 4.7673 4.7836 4.7836 5.5630 5.5630 6.6927 6.6927 7.3414 7.3414 7.3508 7.3508 7.4831 7.4831 7.5507 7.5507 k =-0.5000 0.1692 0.0448 ( 8194 PWs) bands (ev): -3.2182 -3.2182 -1.5948 -1.5948 -0.6103 -0.6103 1.6847 1.6847 2.3467 2.3467 2.6674 2.6674 3.9913 3.9913 4.2806 4.2806 4.6384 4.6384 4.6523 4.6523 4.7434 4.7434 4.7763 4.7763 5.5721 5.5721 6.7294 6.7294 7.3397 7.3397 7.3795 7.3795 7.4422 7.4422 7.5429 7.5429 k =-0.5000 0.1692 0.0224 ( 8206 PWs) bands (ev): -3.2222 -3.2222 -1.5887 -1.5887 -0.6100 -0.6100 1.7198 1.7198 2.3316 2.3316 2.6318 2.6318 4.0064 4.0064 4.2573 4.2573 4.6483 4.6483 4.6618 4.6618 4.7248 4.7248 4.7718 4.7718 5.5776 5.5776 6.7548 6.7548 7.3376 7.3376 7.3642 7.3642 7.4432 7.4432 7.5441 7.5441 k =-0.5000 0.1692-0.0000 ( 8214 PWs) bands (ev): -3.2235 -3.2235 -1.5866 -1.5866 -0.6098 -0.6098 1.7321 1.7321 2.3266 2.3266 2.6193 2.6193 4.0121 4.0121 4.2489 4.2489 4.6517 4.6517 4.6667 4.6667 4.7169 4.7169 4.7703 4.7703 5.5795 5.5795 6.7640 6.7640 7.3379 7.3379 7.3521 7.3521 7.4473 7.4473 7.5462 7.5462 k = 0.0000 0.0000 0.5371 ( 8200 PWs) bands (ev): -2.6190 -2.6190 -2.6190 -2.6190 0.1672 0.1672 0.1672 0.1672 3.8006 3.8006 3.8006 3.8006 4.0860 4.0860 4.0860 4.0860 4.3314 4.3314 4.3314 4.3314 5.4272 5.4272 5.4272 5.4272 6.2364 6.2364 6.2364 6.2364 6.7623 6.7623 6.7623 6.7623 7.6193 7.6193 7.6193 7.6193 k =-0.0208 0.0070 0.5371 ( 8196 PWs) bands (ev): -2.6186 -2.6186 -2.6186 -2.6186 0.1663 0.1663 0.1663 0.1663 3.8024 3.8024 3.8024 3.8024 4.0853 4.0853 4.0853 4.0853 4.3315 4.3315 4.3315 4.3315 5.4275 5.4275 5.4275 5.4275 6.2340 6.2340 6.2340 6.2340 6.7551 6.7551 6.7551 6.7551 7.6241 7.6241 7.6241 7.6241 k =-0.0417 0.0141 0.5371 ( 8212 PWs) bands (ev): -2.6175 -2.6175 -2.6175 -2.6175 0.1637 0.1637 0.1637 0.1637 3.8078 3.8078 3.8078 3.8078 4.0832 4.0832 4.0832 4.0832 4.3316 4.3316 4.3316 4.3316 5.4286 5.4286 5.4286 5.4286 6.2270 6.2270 6.2270 6.2270 6.7338 6.7338 6.7338 6.7338 7.6382 7.6382 7.6382 7.6382 k =-0.0625 0.0211 0.5371 ( 8212 PWs) bands (ev): -2.6156 -2.6156 -2.6156 -2.6156 0.1595 0.1595 0.1595 0.1595 3.8167 3.8167 3.8167 3.8167 4.0798 4.0798 4.0798 4.0798 4.3319 4.3319 4.3319 4.3319 5.4304 5.4304 5.4304 5.4304 6.2157 6.2157 6.2157 6.2157 6.7001 6.7001 6.7001 6.7001 7.6607 7.6607 7.6607 7.6607 k =-0.0833 0.0282 0.5371 ( 8216 PWs) bands (ev): -2.6129 -2.6129 -2.6129 -2.6129 0.1536 0.1536 0.1536 0.1536 3.8287 3.8287 3.8287 3.8287 4.0752 4.0752 4.0752 4.0752 4.3324 4.3324 4.3324 4.3324 5.4331 5.4331 5.4331 5.4331 6.2006 6.2006 6.2006 6.2006 6.6560 6.6560 6.6560 6.6560 7.6907 7.6907 7.6907 7.6907 k =-0.1042 0.0352 0.5371 ( 8210 PWs) bands (ev): -2.6096 -2.6096 -2.6096 -2.6096 0.1463 0.1463 0.1463 0.1463 3.8435 3.8435 3.8435 3.8435 4.0695 4.0695 4.0695 4.0695 4.3332 4.3332 4.3332 4.3332 5.4369 5.4369 5.4369 5.4369 6.1823 6.1823 6.1823 6.1823 6.6037 6.6037 6.6037 6.6037 7.7270 7.7270 7.7270 7.7270 k =-0.1250 0.0423 0.5371 ( 8202 PWs) bands (ev): -2.6057 -2.6057 -2.6057 -2.6057 0.1377 0.1377 0.1377 0.1377 3.8607 3.8607 3.8607 3.8607 4.0627 4.0627 4.0627 4.0627 4.3345 4.3345 4.3345 4.3345 5.4421 5.4421 5.4421 5.4421 6.1613 6.1613 6.1613 6.1613 6.5455 6.5455 6.5455 6.5455 7.7684 7.7684 7.7684 7.7684 k =-0.1458 0.0493 0.5371 ( 8200 PWs) bands (ev): -2.6012 -2.6012 -2.6012 -2.6012 0.1280 0.1280 0.1280 0.1280 3.8797 3.8797 3.8797 3.8797 4.0550 4.0550 4.0550 4.0550 4.3363 4.3363 4.3363 4.3363 5.4488 5.4488 5.4488 5.4488 6.1385 6.1385 6.1385 6.1385 6.4833 6.4833 6.4833 6.4833 7.8139 7.8139 7.8139 7.8139 k =-0.1667 0.0564 0.5371 ( 8208 PWs) bands (ev): -2.5962 -2.5962 -2.5962 -2.5962 0.1173 0.1173 0.1173 0.1173 3.8998 3.8998 3.8998 3.8998 4.0467 4.0467 4.0467 4.0467 4.3388 4.3388 4.3388 4.3388 5.4572 5.4572 5.4572 5.4572 6.1143 6.1143 6.1143 6.1143 6.4189 6.4189 6.4189 6.4189 7.8620 7.8620 7.8620 7.8620 k =-0.1875 0.0634 0.5371 ( 8212 PWs) bands (ev): -2.5908 -2.5908 -2.5908 -2.5908 0.1059 0.1059 0.1059 0.1059 3.9202 3.9202 3.9202 3.9202 4.0380 4.0380 4.0380 4.0380 4.3422 4.3422 4.3422 4.3422 5.4674 5.4674 5.4674 5.4674 6.0895 6.0895 6.0895 6.0895 6.3539 6.3539 6.3539 6.3539 7.9113 7.9113 7.9113 7.9113 k =-0.2083 0.0705 0.5371 ( 8226 PWs) bands (ev): -2.5851 -2.5851 -2.5851 -2.5851 0.0940 0.0940 0.0940 0.0940 3.9400 3.9400 3.9400 3.9400 4.0292 4.0292 4.0292 4.0292 4.3467 4.3467 4.3467 4.3467 5.4797 5.4797 5.4797 5.4797 6.0645 6.0645 6.0645 6.0645 6.2894 6.2894 6.2894 6.2894 7.9601 7.9601 7.9601 7.9601 k =-0.2292 0.0775 0.5371 ( 8238 PWs) bands (ev): -2.5791 -2.5791 -2.5791 -2.5791 0.0817 0.0817 0.0817 0.0817 3.9581 3.9581 3.9581 3.9581 4.0213 4.0213 4.0213 4.0213 4.3525 4.3525 4.3525 4.3525 5.4939 5.4939 5.4939 5.4939 6.0398 6.0398 6.0398 6.0398 6.2267 6.2267 6.2267 6.2267 8.0063 8.0063 8.0063 8.0063 k =-0.2500 0.0846 0.5371 ( 8246 PWs) bands (ev): -2.5730 -2.5730 -2.5730 -2.5730 0.0693 0.0693 0.0693 0.0693 3.9719 3.9719 3.9719 3.9719 4.0161 4.0161 4.0161 4.0161 4.3594 4.3594 4.3594 4.3594 5.5101 5.5101 5.5101 5.5101 6.0157 6.0157 6.0157 6.0157 6.1668 6.1668 6.1668 6.1668 8.0474 8.0474 8.0474 8.0474 k =-0.2708 0.0916 0.5371 ( 8232 PWs) bands (ev): -2.5669 -2.5669 -2.5669 -2.5669 0.0571 0.0571 0.0571 0.0571 3.9775 3.9775 3.9775 3.9775 4.0174 4.0174 4.0174 4.0174 4.3676 4.3676 4.3676 4.3676 5.5278 5.5278 5.5278 5.5278 5.9926 5.9926 5.9926 5.9926 6.1106 6.1106 6.1106 6.1106 8.0811 8.0811 8.0811 8.0811 k =-0.2917 0.0987 0.5371 ( 8224 PWs) bands (ev): -2.5609 -2.5609 -2.5609 -2.5609 0.0452 0.0452 0.0452 0.0452 3.9745 3.9745 3.9745 3.9745 4.0255 4.0255 4.0255 4.0255 4.3769 4.3769 4.3769 4.3769 5.5468 5.5468 5.5468 5.5468 5.9705 5.9705 5.9705 5.9705 6.0590 6.0590 6.0590 6.0590 8.1050 8.1050 8.1050 8.1050 k =-0.3125 0.1057 0.5371 ( 8228 PWs) bands (ev): -2.5550 -2.5550 -2.5550 -2.5550 0.0338 0.0338 0.0338 0.0338 3.9678 3.9678 3.9678 3.9678 4.0355 4.0355 4.0355 4.0355 4.3870 4.3870 4.3870 4.3870 5.5662 5.5662 5.5662 5.5662 5.9497 5.9497 5.9497 5.9497 6.0131 6.0131 6.0131 6.0131 8.1178 8.1178 8.1178 8.1178 k =-0.3333 0.1128 0.5371 ( 8230 PWs) bands (ev): -2.5494 -2.5494 -2.5494 -2.5494 0.0230 0.0230 0.0230 0.0230 3.9601 3.9601 3.9601 3.9601 4.0447 4.0447 4.0447 4.0447 4.3975 4.3975 4.3975 4.3975 5.5852 5.5852 5.5852 5.5852 5.9298 5.9298 5.9298 5.9298 5.9740 5.9740 5.9740 5.9740 8.1194 8.1194 8.1194 8.1194 k =-0.3542 0.1198 0.5371 ( 8234 PWs) bands (ev): -2.5442 -2.5442 -2.5442 -2.5442 0.0132 0.0132 0.0132 0.0132 3.9525 3.9525 3.9525 3.9525 4.0525 4.0525 4.0525 4.0525 4.4080 4.4080 4.4080 4.4080 5.6025 5.6025 5.6025 5.6025 5.9107 5.9107 5.9107 5.9107 5.9430 5.9430 5.9430 5.9430 8.1113 8.1113 8.1113 8.1113 k =-0.3750 0.1269 0.5371 ( 8230 PWs) bands (ev): -2.5395 -2.5395 -2.5395 -2.5395 0.0043 0.0043 0.0043 0.0043 3.9454 3.9454 3.9454 3.9454 4.0588 4.0588 4.0588 4.0588 4.4180 4.4180 4.4180 4.4180 5.6170 5.6170 5.6170 5.6170 5.8925 5.8925 5.8925 5.8925 5.9207 5.9207 5.9207 5.9207 8.0958 8.0958 8.0958 8.0958 k =-0.3958 0.1339 0.5371 ( 8236 PWs) bands (ev): -2.5354 -2.5354 -2.5354 -2.5354 -0.0034 -0.0034 -0.0034 -0.0034 3.9391 3.9391 3.9391 3.9391 4.0637 4.0637 4.0637 4.0637 4.4271 4.4271 4.4271 4.4271 5.6275 5.6275 5.6275 5.6275 5.8774 5.8774 5.8774 5.8774 5.9055 5.9055 5.9055 5.9055 8.0761 8.0761 8.0761 8.0761 k =-0.4167 0.1410 0.5371 ( 8236 PWs) bands (ev): -2.5319 -2.5319 -2.5319 -2.5319 -0.0099 -0.0099 -0.0099 -0.0099 3.9338 3.9338 3.9338 3.9338 4.0674 4.0674 4.0674 4.0674 4.4350 4.4350 4.4350 4.4350 5.6337 5.6337 5.6337 5.6337 5.8666 5.8666 5.8666 5.8666 5.8954 5.8954 5.8954 5.8954 8.0551 8.0551 8.0551 8.0551 k =-0.4375 0.1480 0.5371 ( 8242 PWs) bands (ev): -2.5291 -2.5291 -2.5291 -2.5291 -0.0151 -0.0151 -0.0151 -0.0151 3.9295 3.9295 3.9295 3.9295 4.0700 4.0700 4.0700 4.0700 4.4413 4.4413 4.4413 4.4413 5.6363 5.6363 5.6363 5.6363 5.8599 5.8599 5.8599 5.8599 5.8895 5.8895 5.8895 5.8895 8.0356 8.0356 8.0356 8.0356 k =-0.4583 0.1551 0.5371 ( 8248 PWs) bands (ev): -2.5271 -2.5271 -2.5271 -2.5271 -0.0188 -0.0188 -0.0188 -0.0188 3.9264 3.9264 3.9264 3.9264 4.0718 4.0718 4.0718 4.0718 4.4460 4.4460 4.4460 4.4460 5.6367 5.6367 5.6367 5.6367 5.8557 5.8557 5.8557 5.8557 5.8868 5.8868 5.8868 5.8868 8.0200 8.0200 8.0200 8.0200 k =-0.4792 0.1621 0.5371 ( 8252 PWs) bands (ev): -2.5258 -2.5258 -2.5258 -2.5258 -0.0211 -0.0211 -0.0211 -0.0211 3.9245 3.9245 3.9245 3.9245 4.0728 4.0728 4.0728 4.0728 4.4489 4.4489 4.4489 4.4489 5.6362 5.6362 5.6362 5.6362 5.8534 5.8534 5.8534 5.8534 5.8860 5.8860 5.8860 5.8860 8.0099 8.0099 8.0099 8.0099 k =-0.5000 0.1692 0.5371 ( 8252 PWs) bands (ev): -2.5254 -2.5254 -2.5254 -2.5254 -0.0218 -0.0218 -0.0218 -0.0218 3.9239 3.9239 3.9239 3.9239 4.0731 4.0731 4.0731 4.0731 4.4499 4.4499 4.4499 4.4499 5.6359 5.6359 5.6359 5.6359 5.8527 5.8527 5.8527 5.8527 5.8859 5.8859 5.8859 5.8859 8.0064 8.0064 8.0064 8.0064 Writing output data file LaSi.save init_run : 3.11s CPU 13.33s WALL ( 1 calls) electrons : 1179.32s CPU 1188.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.16s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 1179.31s CPU 1187.83s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.89s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.55s WALL ( 1 calls) newd : 0.26s CPU 0.48s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.14s WALL ( 322 calls) cegterg : 1087.77s CPU 1093.90s WALL ( 1091 calls) Called by sum_band: Called by *egterg: h_psi : 806.68s CPU 818.60s WALL ( 19538 calls) s_psi : 35.82s CPU 36.05s WALL ( 19538 calls) g_psi : 1.90s CPU 1.83s WALL ( 18125 calls) cdiaghg : 159.12s CPU 156.09s WALL ( 18447 calls) cegterg:over : 77.40s CPU 71.71s WALL ( 18125 calls) cegterg:upda : 19.86s CPU 25.70s WALL ( 18125 calls) cegterg:last : 17.78s CPU 19.40s WALL ( 3696 calls) Called by h_psi: h_psi:vloc : 675.17s CPU 684.49s WALL ( 19538 calls) h_psi:vnl : 130.64s CPU 132.30s WALL ( 19538 calls) add_vuspsi : 45.77s CPU 52.53s WALL ( 19538 calls) General routines calbec : 84.79s CPU 79.62s WALL ( 19538 calls) fft : 0.22s CPU 1.38s WALL ( 15 calls) fftw : 637.25s CPU 642.41s WALL ( 1690704 calls) davcio : 0.04s CPU 1.65s WALL ( 644 calls) Parallel routines fft_scatter : 311.47s CPU 308.22s WALL ( 1690719 calls) PWSCF : 20m36.31s CPU 23m39.84s WALL This run was terminated on: 17:29:29 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=