Program PWSCF v.5.1.1 starts on 21Jul2015 at 7:27: 9 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: ./BaGe.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 34 27 8 827 571 92 Max 36 28 9 829 586 96 Sum 1671 1307 395 39761 27757 4507 bravais-lattice index = 14 lattice parameter (alat) = 12.2870 a.u. unit-cell volume = 879.1654 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.286989 celldm(2)= 1.000000 celldm(3)= 0.661335 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.697424 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.697424 0.716659 0.000000 ) a(3) = ( 0.000000 0.000000 0.661335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.973161 -0.000000 ) b(2) = ( 0.000000 1.395364 -0.000000 ) b(3) = ( 0.000000 0.000000 1.512092 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 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 ) ( -0.3306677 ) 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 ) ( 0.3306677 ) 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= 370 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0079612 0.0188563 -0.0000000), wk = 0.0027027 k( 3) = ( 0.0159224 0.0377126 -0.0000000), wk = 0.0027027 k( 4) = ( 0.0238836 0.0565688 -0.0000000), wk = 0.0027027 k( 5) = ( 0.0318448 0.0754251 -0.0000000), wk = 0.0027027 k( 6) = ( 0.0398059 0.0942814 -0.0000000), wk = 0.0027027 k( 7) = ( 0.0477671 0.1131376 -0.0000000), wk = 0.0027027 k( 8) = ( 0.0557283 0.1319939 -0.0000000), wk = 0.0027027 k( 9) = ( 0.0636895 0.1508502 -0.0000000), wk = 0.0027027 k( 10) = ( 0.0716507 0.1697065 -0.0000000), wk = 0.0027027 k( 11) = ( 0.0796119 0.1885628 -0.0000000), wk = 0.0027027 k( 12) = ( 0.0875731 0.2074190 -0.0000000), wk = 0.0027027 k( 13) = ( 0.0955343 0.2262753 -0.0000000), wk = 0.0027027 k( 14) = ( 0.1034955 0.2451316 -0.0000000), wk = 0.0027027 k( 15) = ( 0.1114566 0.2639879 -0.0000000), wk = 0.0027027 k( 16) = ( 0.1194178 0.2828441 -0.0000000), wk = 0.0027027 k( 17) = ( 0.1273790 0.3017004 -0.0000000), wk = 0.0027027 k( 18) = ( 0.1353402 0.3205567 -0.0000000), wk = 0.0027027 k( 19) = ( 0.1433014 0.3394130 -0.0000000), wk = 0.0027027 k( 20) = ( 0.1512626 0.3582692 -0.0000000), wk = 0.0027027 k( 21) = ( 0.1592238 0.3771255 -0.0000000), wk = 0.0027027 k( 22) = ( 0.1671850 0.3959818 -0.0000000), wk = 0.0027027 k( 23) = ( 0.1751462 0.4148381 -0.0000000), wk = 0.0027027 k( 24) = ( 0.1831073 0.4336943 -0.0000000), wk = 0.0027027 k( 25) = ( 0.1910685 0.4525506 -0.0000000), wk = 0.0027027 k( 26) = ( 0.1990297 0.4714069 -0.0000000), wk = 0.0027027 k( 27) = ( 0.2069909 0.4902632 -0.0000000), wk = 0.0027027 k( 28) = ( 0.2149521 0.5091194 -0.0000000), wk = 0.0027027 k( 29) = ( 0.2229133 0.5279757 -0.0000000), wk = 0.0027027 k( 30) = ( 0.2308745 0.5468320 -0.0000000), wk = 0.0027027 k( 31) = ( 0.2388357 0.5656883 -0.0000000), wk = 0.0027027 k( 32) = ( 0.2467969 0.5845445 -0.0000000), wk = 0.0027027 k( 33) = ( 0.2547580 0.6034008 -0.0000000), wk = 0.0027027 k( 34) = ( 0.2627192 0.6222571 -0.0000000), wk = 0.0027027 k( 35) = ( 0.2706804 0.6411134 -0.0000000), wk = 0.0027027 k( 36) = ( 0.2786416 0.6599696 -0.0000000), wk = 0.0027027 k( 37) = ( 0.2866028 0.6788259 -0.0000000), wk = 0.0027027 k( 38) = ( 0.2945640 0.6976822 -0.0000000), wk = 0.0027027 k( 39) = ( 0.2945640 0.6976822 -0.0000000), wk = 0.0027027 k( 40) = ( 0.2749264 0.6976822 -0.0000000), wk = 0.0027027 k( 41) = ( 0.2552888 0.6976822 -0.0000000), wk = 0.0027027 k( 42) = ( 0.2356512 0.6976822 -0.0000000), wk = 0.0027027 k( 43) = ( 0.2160136 0.6976822 -0.0000000), wk = 0.0027027 k( 44) = ( 0.1963760 0.6976822 -0.0000000), wk = 0.0027027 k( 45) = ( 0.1767384 0.6976822 -0.0000000), wk = 0.0027027 k( 46) = ( 0.1571008 0.6976822 -0.0000000), wk = 0.0027027 k( 47) = ( 0.1374632 0.6976822 -0.0000000), wk = 0.0027027 k( 48) = ( 0.1178256 0.6976822 -0.0000000), wk = 0.0027027 k( 49) = ( 0.0981880 0.6976822 -0.0000000), wk = 0.0027027 k( 50) = ( 0.0785504 0.6976822 -0.0000000), wk = 0.0027027 k( 51) = ( 0.0589128 0.6976822 -0.0000000), wk = 0.0027027 k( 52) = ( 0.0392752 0.6976822 -0.0000000), wk = 0.0027027 k( 53) = ( 0.0196376 0.6976822 -0.0000000), wk = 0.0027027 k( 54) = ( 0.0000000 0.6976822 -0.0000000), wk = 0.0027027 k( 55) = ( 0.0000000 0.6976822 -0.0000000), wk = 0.0027027 k( 56) = ( 0.0000000 0.6976822 0.0204337), wk = 0.0027027 k( 57) = ( 0.0000000 0.6976822 0.0408674), wk = 0.0027027 k( 58) = ( 0.0000000 0.6976822 0.0613010), wk = 0.0027027 k( 59) = ( 0.0000000 0.6976822 0.0817347), wk = 0.0027027 k( 60) = ( 0.0000000 0.6976822 0.1021684), wk = 0.0027027 k( 61) = ( 0.0000000 0.6976822 0.1226020), wk = 0.0027027 k( 62) = ( 0.0000000 0.6976822 0.1430357), wk = 0.0027027 k( 63) = ( 0.0000000 0.6976822 0.1634694), wk = 0.0027027 k( 64) = ( 0.0000000 0.6976822 0.1839031), wk = 0.0027027 k( 65) = ( 0.0000000 0.6976822 0.2043368), wk = 0.0027027 k( 66) = ( 0.0000000 0.6976822 0.2247704), wk = 0.0027027 k( 67) = ( 0.0000000 0.6976822 0.2452041), wk = 0.0027027 k( 68) = ( 0.0000000 0.6976822 0.2656378), wk = 0.0027027 k( 69) = ( 0.0000000 0.6976822 0.2860714), wk = 0.0027027 k( 70) = ( 0.0000000 0.6976822 0.3065051), wk = 0.0027027 k( 71) = ( 0.0000000 0.6976822 0.3269388), wk = 0.0027027 k( 72) = ( 0.0000000 0.6976822 0.3473725), wk = 0.0027027 k( 73) = ( 0.0000000 0.6976822 0.3678061), wk = 0.0027027 k( 74) = ( 0.0000000 0.6976822 0.3882398), wk = 0.0027027 k( 75) = ( 0.0000000 0.6976822 0.4086735), wk = 0.0027027 k( 76) = ( 0.0000000 0.6976822 0.4291072), wk = 0.0027027 k( 77) = ( 0.0000000 0.6976822 0.4495408), wk = 0.0027027 k( 78) = ( 0.0000000 0.6976822 0.4699745), wk = 0.0027027 k( 79) = ( 0.0000000 0.6976822 0.4904082), wk = 0.0027027 k( 80) = ( 0.0000000 0.6976822 0.5108419), wk = 0.0027027 k( 81) = ( 0.0000000 0.6976822 0.5312755), wk = 0.0027027 k( 82) = ( 0.0000000 0.6976822 0.5517092), wk = 0.0027027 k( 83) = ( 0.0000000 0.6976822 0.5721429), wk = 0.0027027 k( 84) = ( 0.0000000 0.6976822 0.5925766), wk = 0.0027027 k( 85) = ( 0.0000000 0.6976822 0.6130102), wk = 0.0027027 k( 86) = ( 0.0000000 0.6976822 0.6334439), wk = 0.0027027 k( 87) = ( 0.0000000 0.6976822 0.6538776), wk = 0.0027027 k( 88) = ( 0.0000000 0.6976822 0.6743113), wk = 0.0027027 k( 89) = ( 0.0000000 0.6976822 0.6947449), wk = 0.0027027 k( 90) = ( 0.0000000 0.6976822 0.7151786), wk = 0.0027027 k( 91) = ( 0.0000000 0.6976822 0.7356123), wk = 0.0027027 k( 92) = ( 0.0000000 0.6976822 0.7560459), wk = 0.0027027 k( 93) = ( 0.0000000 0.6976822 0.7560459), wk = 0.0027027 k( 94) = ( 0.0196376 0.6976822 0.7560459), wk = 0.0027027 k( 95) = ( 0.0392752 0.6976822 0.7560459), wk = 0.0027027 k( 96) = ( 0.0589128 0.6976822 0.7560459), wk = 0.0027027 k( 97) = ( 0.0785504 0.6976822 0.7560459), wk = 0.0027027 k( 98) = ( 0.0981880 0.6976822 0.7560459), wk = 0.0027027 k( 99) = ( 0.1178256 0.6976822 0.7560459), wk = 0.0027027 k( 100) = ( 0.1374632 0.6976822 0.7560459), wk = 0.0027027 k( 101) = ( 0.1571008 0.6976822 0.7560459), wk = 0.0027027 k( 102) = ( 0.1767384 0.6976822 0.7560459), wk = 0.0027027 k( 103) = ( 0.1963760 0.6976822 0.7560459), wk = 0.0027027 k( 104) = ( 0.2160136 0.6976822 0.7560459), wk = 0.0027027 k( 105) = ( 0.2356512 0.6976822 0.7560459), wk = 0.0027027 k( 106) = ( 0.2552888 0.6976822 0.7560459), wk = 0.0027027 k( 107) = ( 0.2749264 0.6976822 0.7560459), wk = 0.0027027 k( 108) = ( 0.2945640 0.6976822 0.7560459), wk = 0.0027027 k( 109) = ( 0.2945640 0.6976822 0.7560459), wk = 0.0027027 k( 110) = ( 0.2866028 0.6788259 0.7560459), wk = 0.0027027 k( 111) = ( 0.2786416 0.6599696 0.7560459), wk = 0.0027027 k( 112) = ( 0.2706804 0.6411134 0.7560459), wk = 0.0027027 k( 113) = ( 0.2627192 0.6222571 0.7560459), wk = 0.0027027 k( 114) = ( 0.2547580 0.6034008 0.7560459), wk = 0.0027027 k( 115) = ( 0.2467969 0.5845445 0.7560459), wk = 0.0027027 k( 116) = ( 0.2388357 0.5656883 0.7560459), wk = 0.0027027 k( 117) = ( 0.2308745 0.5468320 0.7560459), wk = 0.0027027 k( 118) = ( 0.2229133 0.5279757 0.7560459), wk = 0.0027027 k( 119) = ( 0.2149521 0.5091194 0.7560459), wk = 0.0027027 k( 120) = ( 0.2069909 0.4902632 0.7560459), wk = 0.0027027 k( 121) = ( 0.1990297 0.4714069 0.7560459), wk = 0.0027027 k( 122) = ( 0.1910685 0.4525506 0.7560459), wk = 0.0027027 k( 123) = ( 0.1831073 0.4336943 0.7560459), wk = 0.0027027 k( 124) = ( 0.1751462 0.4148381 0.7560459), wk = 0.0027027 k( 125) = ( 0.1671850 0.3959818 0.7560459), wk = 0.0027027 k( 126) = ( 0.1592238 0.3771255 0.7560459), wk = 0.0027027 k( 127) = ( 0.1512626 0.3582692 0.7560459), wk = 0.0027027 k( 128) = ( 0.1433014 0.3394130 0.7560459), wk = 0.0027027 k( 129) = ( 0.1353402 0.3205567 0.7560459), wk = 0.0027027 k( 130) = ( 0.1273790 0.3017004 0.7560459), wk = 0.0027027 k( 131) = ( 0.1194178 0.2828441 0.7560459), wk = 0.0027027 k( 132) = ( 0.1114566 0.2639879 0.7560459), wk = 0.0027027 k( 133) = ( 0.1034955 0.2451316 0.7560459), wk = 0.0027027 k( 134) = ( 0.0955343 0.2262753 0.7560459), wk = 0.0027027 k( 135) = ( 0.0875731 0.2074190 0.7560459), wk = 0.0027027 k( 136) = ( 0.0796119 0.1885628 0.7560459), wk = 0.0027027 k( 137) = ( 0.0716507 0.1697065 0.7560459), wk = 0.0027027 k( 138) = ( 0.0636895 0.1508502 0.7560459), wk = 0.0027027 k( 139) = ( 0.0557283 0.1319939 0.7560459), wk = 0.0027027 k( 140) = ( 0.0477671 0.1131376 0.7560459), wk = 0.0027027 k( 141) = ( 0.0398059 0.0942814 0.7560459), wk = 0.0027027 k( 142) = ( 0.0318448 0.0754251 0.7560459), wk = 0.0027027 k( 143) = ( 0.0238836 0.0565688 0.7560459), wk = 0.0027027 k( 144) = ( 0.0159224 0.0377126 0.7560459), wk = 0.0027027 k( 145) = ( 0.0079612 0.0188563 0.7560459), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.7560459), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.7560459), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.7356123), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.7151786), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.6947449), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.6743113), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.6538776), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.6334439), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.6130102), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.5925766), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.5721429), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.5517092), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.5312755), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.5108419), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.4904082), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.4699745), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.4495408), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.4291072), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.4086735), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.3882398), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.3678061), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.3473725), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.3269388), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.3065051), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.2860714), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.2656378), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.2452041), wk = 0.0027027 k( 173) = ( 0.0000000 0.0000000 0.2247704), wk = 0.0027027 k( 174) = ( 0.0000000 0.0000000 0.2043368), wk = 0.0027027 k( 175) = ( 0.0000000 0.0000000 0.1839031), wk = 0.0027027 k( 176) = ( 0.0000000 0.0000000 0.1634694), wk = 0.0027027 k( 177) = ( 0.0000000 0.0000000 0.1430357), wk = 0.0027027 k( 178) = ( 0.0000000 0.0000000 0.1226020), wk = 0.0027027 k( 179) = ( 0.0000000 0.0000000 0.1021684), wk = 0.0027027 k( 180) = ( 0.0000000 0.0000000 0.0817347), wk = 0.0027027 k( 181) = ( 0.0000000 0.0000000 0.0613010), wk = 0.0027027 k( 182) = ( 0.0000000 0.0000000 0.0408674), wk = 0.0027027 k( 183) = ( 0.0000000 0.0000000 0.0204337), wk = 0.0027027 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 186) = ( -0.0185185 0.0078186 0.0000000), wk = 0.0027027 k( 187) = ( -0.0370370 0.0156372 0.0000000), wk = 0.0027027 k( 188) = ( -0.0555556 0.0234558 0.0000000), wk = 0.0027027 k( 189) = ( -0.0740741 0.0312743 0.0000000), wk = 0.0027027 k( 190) = ( -0.0925926 0.0390929 0.0000000), wk = 0.0027027 k( 191) = ( -0.1111111 0.0469115 0.0000000), wk = 0.0027027 k( 192) = ( -0.1296296 0.0547301 0.0000000), wk = 0.0027027 k( 193) = ( -0.1481482 0.0625487 0.0000000), wk = 0.0027027 k( 194) = ( -0.1666667 0.0703673 0.0000000), wk = 0.0027027 k( 195) = ( -0.1851852 0.0781859 0.0000000), wk = 0.0027027 k( 196) = ( -0.2037037 0.0860045 0.0000000), wk = 0.0027027 k( 197) = ( -0.2222222 0.0938230 0.0000000), wk = 0.0027027 k( 198) = ( -0.2407407 0.1016416 0.0000000), wk = 0.0027027 k( 199) = ( -0.2592593 0.1094602 0.0000000), wk = 0.0027027 k( 200) = ( -0.2777778 0.1172788 0.0000000), wk = 0.0027027 k( 201) = ( -0.2962963 0.1250974 0.0000000), wk = 0.0027027 k( 202) = ( -0.3148148 0.1329160 0.0000000), wk = 0.0027027 k( 203) = ( -0.3333333 0.1407346 0.0000000), wk = 0.0027027 k( 204) = ( -0.3518519 0.1485531 0.0000000), wk = 0.0027027 k( 205) = ( -0.3703704 0.1563717 0.0000000), wk = 0.0027027 k( 206) = ( -0.3888889 0.1641903 0.0000000), wk = 0.0027027 k( 207) = ( -0.4074074 0.1720089 0.0000000), wk = 0.0027027 k( 208) = ( -0.4259259 0.1798275 0.0000000), wk = 0.0027027 k( 209) = ( -0.4444444 0.1876461 0.0000000), wk = 0.0027027 k( 210) = ( -0.4629630 0.1954647 0.0000000), wk = 0.0027027 k( 211) = ( -0.4814815 0.2032832 0.0000000), wk = 0.0027027 k( 212) = ( -0.5000000 0.2111018 0.0000000), wk = 0.0027027 k( 213) = ( -0.5000000 0.2111018 0.0000000), wk = 0.0027027 k( 214) = ( -0.4920986 0.2298165 -0.0000000), wk = 0.0027027 k( 215) = ( -0.4841972 0.2485311 -0.0000000), wk = 0.0027027 k( 216) = ( -0.4762958 0.2672457 -0.0000000), wk = 0.0027027 k( 217) = ( -0.4683945 0.2859604 -0.0000000), wk = 0.0027027 k( 218) = ( -0.4604931 0.3046750 -0.0000000), wk = 0.0027027 k( 219) = ( -0.4525917 0.3233896 -0.0000000), wk = 0.0027027 k( 220) = ( -0.4446903 0.3421042 -0.0000000), wk = 0.0027027 k( 221) = ( -0.4367889 0.3608189 -0.0000000), wk = 0.0027027 k( 222) = ( -0.4288875 0.3795335 -0.0000000), wk = 0.0027027 k( 223) = ( -0.4209862 0.3982481 -0.0000000), wk = 0.0027027 k( 224) = ( -0.4130848 0.4169628 -0.0000000), wk = 0.0027027 k( 225) = ( -0.4051834 0.4356774 -0.0000000), wk = 0.0027027 k( 226) = ( -0.3972820 0.4543920 -0.0000000), wk = 0.0027027 k( 227) = ( -0.3893806 0.4731066 -0.0000000), wk = 0.0027027 k( 228) = ( -0.3814792 0.4918213 -0.0000000), wk = 0.0027027 k( 229) = ( -0.3735778 0.5105359 -0.0000000), wk = 0.0027027 k( 230) = ( -0.3656764 0.5292505 -0.0000000), wk = 0.0027027 k( 231) = ( -0.3577751 0.5479652 -0.0000000), wk = 0.0027027 k( 232) = ( -0.3498737 0.5666798 -0.0000000), wk = 0.0027027 k( 233) = ( -0.3419723 0.5853944 -0.0000000), wk = 0.0027027 k( 234) = ( -0.3340709 0.6041091 -0.0000000), wk = 0.0027027 k( 235) = ( -0.3261695 0.6228237 -0.0000000), wk = 0.0027027 k( 236) = ( -0.3182681 0.6415383 -0.0000000), wk = 0.0027027 k( 237) = ( -0.3103668 0.6602529 -0.0000000), wk = 0.0027027 k( 238) = ( -0.3024654 0.6789676 -0.0000000), wk = 0.0027027 k( 239) = ( -0.2945640 0.6976822 -0.0000000), wk = 0.0027027 k( 240) = ( -0.2945640 0.6976822 -0.0000000), wk = 0.0027027 k( 241) = ( -0.2945640 0.6976822 0.0204337), wk = 0.0027027 k( 242) = ( -0.2945640 0.6976822 0.0408674), wk = 0.0027027 k( 243) = ( -0.2945640 0.6976822 0.0613010), wk = 0.0027027 k( 244) = ( -0.2945640 0.6976822 0.0817347), wk = 0.0027027 k( 245) = ( -0.2945640 0.6976822 0.1021684), wk = 0.0027027 k( 246) = ( -0.2945640 0.6976822 0.1226020), wk = 0.0027027 k( 247) = ( -0.2945640 0.6976822 0.1430357), wk = 0.0027027 k( 248) = ( -0.2945640 0.6976822 0.1634694), wk = 0.0027027 k( 249) = ( -0.2945640 0.6976822 0.1839031), wk = 0.0027027 k( 250) = ( -0.2945640 0.6976822 0.2043368), wk = 0.0027027 k( 251) = ( -0.2945640 0.6976822 0.2247704), wk = 0.0027027 k( 252) = ( -0.2945640 0.6976822 0.2452041), wk = 0.0027027 k( 253) = ( -0.2945640 0.6976822 0.2656378), wk = 0.0027027 k( 254) = ( -0.2945640 0.6976822 0.2860714), wk = 0.0027027 k( 255) = ( -0.2945640 0.6976822 0.3065051), wk = 0.0027027 k( 256) = ( -0.2945640 0.6976822 0.3269388), wk = 0.0027027 k( 257) = ( -0.2945640 0.6976822 0.3473725), wk = 0.0027027 k( 258) = ( -0.2945640 0.6976822 0.3678061), wk = 0.0027027 k( 259) = ( -0.2945640 0.6976822 0.3882398), wk = 0.0027027 k( 260) = ( -0.2945640 0.6976822 0.4086735), wk = 0.0027027 k( 261) = ( -0.2945640 0.6976822 0.4291072), wk = 0.0027027 k( 262) = ( -0.2945640 0.6976822 0.4495408), wk = 0.0027027 k( 263) = ( -0.2945640 0.6976822 0.4699745), wk = 0.0027027 k( 264) = ( -0.2945640 0.6976822 0.4904082), wk = 0.0027027 k( 265) = ( -0.2945640 0.6976822 0.5108419), wk = 0.0027027 k( 266) = ( -0.2945640 0.6976822 0.5312755), wk = 0.0027027 k( 267) = ( -0.2945640 0.6976822 0.5517092), wk = 0.0027027 k( 268) = ( -0.2945640 0.6976822 0.5721429), wk = 0.0027027 k( 269) = ( -0.2945640 0.6976822 0.5925766), wk = 0.0027027 k( 270) = ( -0.2945640 0.6976822 0.6130102), wk = 0.0027027 k( 271) = ( -0.2945640 0.6976822 0.6334439), wk = 0.0027027 k( 272) = ( -0.2945640 0.6976822 0.6538776), wk = 0.0027027 k( 273) = ( -0.2945640 0.6976822 0.6743113), wk = 0.0027027 k( 274) = ( -0.2945640 0.6976822 0.6947449), wk = 0.0027027 k( 275) = ( -0.2945640 0.6976822 0.7151786), wk = 0.0027027 k( 276) = ( -0.2945640 0.6976822 0.7356123), wk = 0.0027027 k( 277) = ( -0.2945640 0.6976822 0.7560459), wk = 0.0027027 k( 278) = ( -0.2945640 0.6976822 0.7560459), wk = 0.0027027 k( 279) = ( -0.3024654 0.6789676 0.7560459), wk = 0.0027027 k( 280) = ( -0.3103668 0.6602529 0.7560459), wk = 0.0027027 k( 281) = ( -0.3182681 0.6415383 0.7560459), wk = 0.0027027 k( 282) = ( -0.3261695 0.6228237 0.7560459), wk = 0.0027027 k( 283) = ( -0.3340709 0.6041091 0.7560459), wk = 0.0027027 k( 284) = ( -0.3419723 0.5853944 0.7560459), wk = 0.0027027 k( 285) = ( -0.3498737 0.5666798 0.7560459), wk = 0.0027027 k( 286) = ( -0.3577751 0.5479652 0.7560459), wk = 0.0027027 k( 287) = ( -0.3656764 0.5292505 0.7560459), wk = 0.0027027 k( 288) = ( -0.3735778 0.5105359 0.7560459), wk = 0.0027027 k( 289) = ( -0.3814792 0.4918213 0.7560459), wk = 0.0027027 k( 290) = ( -0.3893806 0.4731066 0.7560459), wk = 0.0027027 k( 291) = ( -0.3972820 0.4543920 0.7560459), wk = 0.0027027 k( 292) = ( -0.4051834 0.4356774 0.7560459), wk = 0.0027027 k( 293) = ( -0.4130848 0.4169628 0.7560459), wk = 0.0027027 k( 294) = ( -0.4209862 0.3982481 0.7560459), wk = 0.0027027 k( 295) = ( -0.4288875 0.3795335 0.7560459), wk = 0.0027027 k( 296) = ( -0.4367889 0.3608189 0.7560459), wk = 0.0027027 k( 297) = ( -0.4446903 0.3421042 0.7560459), wk = 0.0027027 k( 298) = ( -0.4525917 0.3233896 0.7560459), wk = 0.0027027 k( 299) = ( -0.4604931 0.3046750 0.7560459), wk = 0.0027027 k( 300) = ( -0.4683945 0.2859604 0.7560459), wk = 0.0027027 k( 301) = ( -0.4762958 0.2672457 0.7560459), wk = 0.0027027 k( 302) = ( -0.4841972 0.2485311 0.7560459), wk = 0.0027027 k( 303) = ( -0.4920986 0.2298165 0.7560459), wk = 0.0027027 k( 304) = ( -0.5000000 0.2111018 0.7560459), wk = 0.0027027 k( 305) = ( -0.5000000 0.2111018 0.7560459), wk = 0.0027027 k( 306) = ( -0.5000000 0.2111018 0.7356123), wk = 0.0027027 k( 307) = ( -0.5000000 0.2111018 0.7151786), wk = 0.0027027 k( 308) = ( -0.5000000 0.2111018 0.6947449), wk = 0.0027027 k( 309) = ( -0.5000000 0.2111018 0.6743113), wk = 0.0027027 k( 310) = ( -0.5000000 0.2111018 0.6538776), wk = 0.0027027 k( 311) = ( -0.5000000 0.2111018 0.6334439), wk = 0.0027027 k( 312) = ( -0.5000000 0.2111018 0.6130102), wk = 0.0027027 k( 313) = ( -0.5000000 0.2111018 0.5925766), wk = 0.0027027 k( 314) = ( -0.5000000 0.2111018 0.5721429), wk = 0.0027027 k( 315) = ( -0.5000000 0.2111018 0.5517092), wk = 0.0027027 k( 316) = ( -0.5000000 0.2111018 0.5312755), wk = 0.0027027 k( 317) = ( -0.5000000 0.2111018 0.5108419), wk = 0.0027027 k( 318) = ( -0.5000000 0.2111018 0.4904082), wk = 0.0027027 k( 319) = ( -0.5000000 0.2111018 0.4699745), wk = 0.0027027 k( 320) = ( -0.5000000 0.2111018 0.4495408), wk = 0.0027027 k( 321) = ( -0.5000000 0.2111018 0.4291072), wk = 0.0027027 k( 322) = ( -0.5000000 0.2111018 0.4086735), wk = 0.0027027 k( 323) = ( -0.5000000 0.2111018 0.3882398), wk = 0.0027027 k( 324) = ( -0.5000000 0.2111018 0.3678061), wk = 0.0027027 k( 325) = ( -0.5000000 0.2111018 0.3473725), wk = 0.0027027 k( 326) = ( -0.5000000 0.2111018 0.3269388), wk = 0.0027027 k( 327) = ( -0.5000000 0.2111018 0.3065051), wk = 0.0027027 k( 328) = ( -0.5000000 0.2111018 0.2860714), wk = 0.0027027 k( 329) = ( -0.5000000 0.2111018 0.2656378), wk = 0.0027027 k( 330) = ( -0.5000000 0.2111018 0.2452041), wk = 0.0027027 k( 331) = ( -0.5000000 0.2111018 0.2247704), wk = 0.0027027 k( 332) = ( -0.5000000 0.2111018 0.2043368), wk = 0.0027027 k( 333) = ( -0.5000000 0.2111018 0.1839031), wk = 0.0027027 k( 334) = ( -0.5000000 0.2111018 0.1634694), wk = 0.0027027 k( 335) = ( -0.5000000 0.2111018 0.1430357), wk = 0.0027027 k( 336) = ( -0.5000000 0.2111018 0.1226020), wk = 0.0027027 k( 337) = ( -0.5000000 0.2111018 0.1021684), wk = 0.0027027 k( 338) = ( -0.5000000 0.2111018 0.0817347), wk = 0.0027027 k( 339) = ( -0.5000000 0.2111018 0.0613010), wk = 0.0027027 k( 340) = ( -0.5000000 0.2111018 0.0408674), wk = 0.0027027 k( 341) = ( -0.5000000 0.2111018 0.0204337), wk = 0.0027027 k( 342) = ( -0.5000000 0.2111018 0.0000000), wk = 0.0027027 k( 343) = ( 0.0000000 0.0000000 0.7560459), wk = 0.0027027 k( 344) = ( -0.0185185 0.0078186 0.7560459), wk = 0.0027027 k( 345) = ( -0.0370370 0.0156372 0.7560459), wk = 0.0027027 k( 346) = ( -0.0555556 0.0234558 0.7560459), wk = 0.0027027 k( 347) = ( -0.0740741 0.0312743 0.7560459), wk = 0.0027027 k( 348) = ( -0.0925926 0.0390929 0.7560459), wk = 0.0027027 k( 349) = ( -0.1111111 0.0469115 0.7560459), wk = 0.0027027 k( 350) = ( -0.1296296 0.0547301 0.7560459), wk = 0.0027027 k( 351) = ( -0.1481482 0.0625487 0.7560459), wk = 0.0027027 k( 352) = ( -0.1666667 0.0703673 0.7560459), wk = 0.0027027 k( 353) = ( -0.1851852 0.0781859 0.7560459), wk = 0.0027027 k( 354) = ( -0.2037037 0.0860045 0.7560459), wk = 0.0027027 k( 355) = ( -0.2222222 0.0938230 0.7560459), wk = 0.0027027 k( 356) = ( -0.2407407 0.1016416 0.7560459), wk = 0.0027027 k( 357) = ( -0.2592593 0.1094602 0.7560459), wk = 0.0027027 k( 358) = ( -0.2777778 0.1172788 0.7560459), wk = 0.0027027 k( 359) = ( -0.2962963 0.1250974 0.7560459), wk = 0.0027027 k( 360) = ( -0.3148148 0.1329160 0.7560459), wk = 0.0027027 k( 361) = ( -0.3333333 0.1407346 0.7560459), wk = 0.0027027 k( 362) = ( -0.3518519 0.1485531 0.7560459), wk = 0.0027027 k( 363) = ( -0.3703704 0.1563717 0.7560459), wk = 0.0027027 k( 364) = ( -0.3888889 0.1641903 0.7560459), wk = 0.0027027 k( 365) = ( -0.4074074 0.1720089 0.7560459), wk = 0.0027027 k( 366) = ( -0.4259259 0.1798275 0.7560459), wk = 0.0027027 k( 367) = ( -0.4444444 0.1876461 0.7560459), wk = 0.0027027 k( 368) = ( -0.4629630 0.1954647 0.7560459), wk = 0.0027027 k( 369) = ( -0.4814815 0.2032832 0.7560459), wk = 0.0027027 k( 370) = ( -0.5000000 0.2111018 0.7560459), wk = 0.0027027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0079612 0.0079612 0.0000000), wk = 0.0027027 k( 3) = ( 0.0159224 0.0159224 0.0000000), wk = 0.0027027 k( 4) = ( 0.0238836 0.0238836 0.0000000), wk = 0.0027027 k( 5) = ( 0.0318448 0.0318448 0.0000000), wk = 0.0027027 k( 6) = ( 0.0398059 0.0398059 0.0000000), wk = 0.0027027 k( 7) = ( 0.0477671 0.0477671 0.0000000), wk = 0.0027027 k( 8) = ( 0.0557283 0.0557283 0.0000000), wk = 0.0027027 k( 9) = ( 0.0636895 0.0636895 0.0000000), wk = 0.0027027 k( 10) = ( 0.0716507 0.0716507 0.0000000), wk = 0.0027027 k( 11) = ( 0.0796119 0.0796119 0.0000000), wk = 0.0027027 k( 12) = ( 0.0875731 0.0875731 0.0000000), wk = 0.0027027 k( 13) = ( 0.0955343 0.0955343 0.0000000), wk = 0.0027027 k( 14) = ( 0.1034955 0.1034954 0.0000000), wk = 0.0027027 k( 15) = ( 0.1114566 0.1114566 0.0000000), wk = 0.0027027 k( 16) = ( 0.1194178 0.1194178 0.0000000), wk = 0.0027027 k( 17) = ( 0.1273790 0.1273790 0.0000000), wk = 0.0027027 k( 18) = ( 0.1353402 0.1353402 0.0000000), wk = 0.0027027 k( 19) = ( 0.1433014 0.1433014 0.0000000), wk = 0.0027027 k( 20) = ( 0.1512626 0.1512626 0.0000000), wk = 0.0027027 k( 21) = ( 0.1592238 0.1592238 0.0000000), wk = 0.0027027 k( 22) = ( 0.1671850 0.1671850 0.0000000), wk = 0.0027027 k( 23) = ( 0.1751462 0.1751462 0.0000000), wk = 0.0027027 k( 24) = ( 0.1831073 0.1831073 0.0000000), wk = 0.0027027 k( 25) = ( 0.1910685 0.1910685 -0.0000000), wk = 0.0027027 k( 26) = ( 0.1990297 0.1990297 0.0000000), wk = 0.0027027 k( 27) = ( 0.2069909 0.2069909 -0.0000000), wk = 0.0027027 k( 28) = ( 0.2149521 0.2149521 0.0000000), wk = 0.0027027 k( 29) = ( 0.2229133 0.2229133 0.0000000), wk = 0.0027027 k( 30) = ( 0.2308745 0.2308745 0.0000000), wk = 0.0027027 k( 31) = ( 0.2388357 0.2388357 0.0000000), wk = 0.0027027 k( 32) = ( 0.2467969 0.2467968 0.0000000), wk = 0.0027027 k( 33) = ( 0.2547580 0.2547580 0.0000000), wk = 0.0027027 k( 34) = ( 0.2627192 0.2627192 0.0000000), wk = 0.0027027 k( 35) = ( 0.2706804 0.2706804 0.0000000), wk = 0.0027027 k( 36) = ( 0.2786416 0.2786416 0.0000000), wk = 0.0027027 k( 37) = ( 0.2866028 0.2866028 0.0000000), wk = 0.0027027 k( 38) = ( 0.2945640 0.2945640 0.0000000), wk = 0.0027027 k( 39) = ( 0.2945640 0.2945640 0.0000000), wk = 0.0027027 k( 40) = ( 0.2749264 0.3082597 0.0000000), wk = 0.0027027 k( 41) = ( 0.2552888 0.3219554 0.0000000), wk = 0.0027027 k( 42) = ( 0.2356512 0.3356512 0.0000000), wk = 0.0027027 k( 43) = ( 0.2160136 0.3493469 0.0000000), wk = 0.0027027 k( 44) = ( 0.1963760 0.3630427 0.0000000), wk = 0.0027027 k( 45) = ( 0.1767384 0.3767384 -0.0000000), wk = 0.0027027 k( 46) = ( 0.1571008 0.3904341 -0.0000000), wk = 0.0027027 k( 47) = ( 0.1374632 0.4041299 0.0000000), wk = 0.0027027 k( 48) = ( 0.1178256 0.4178256 0.0000000), wk = 0.0027027 k( 49) = ( 0.0981880 0.4315213 -0.0000000), wk = 0.0027027 k( 50) = ( 0.0785504 0.4452171 -0.0000000), wk = 0.0027027 k( 51) = ( 0.0589128 0.4589128 0.0000000), wk = 0.0027027 k( 52) = ( 0.0392752 0.4726085 0.0000000), wk = 0.0027027 k( 53) = ( 0.0196376 0.4863043 0.0000000), wk = 0.0027027 k( 54) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027027 k( 55) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027027 k( 56) = ( 0.0000000 0.5000000 0.0135135), wk = 0.0027027 k( 57) = ( 0.0000000 0.5000000 0.0270270), wk = 0.0027027 k( 58) = ( 0.0000000 0.5000000 0.0405405), wk = 0.0027027 k( 59) = ( 0.0000000 0.5000000 0.0540540), wk = 0.0027027 k( 60) = ( 0.0000000 0.5000000 0.0675676), wk = 0.0027027 k( 61) = ( 0.0000000 0.5000000 0.0810811), wk = 0.0027027 k( 62) = ( 0.0000000 0.5000000 0.0945946), wk = 0.0027027 k( 63) = ( 0.0000000 0.5000000 0.1081081), wk = 0.0027027 k( 64) = ( 0.0000000 0.5000000 0.1216216), wk = 0.0027027 k( 65) = ( 0.0000000 0.5000000 0.1351351), wk = 0.0027027 k( 66) = ( 0.0000000 0.5000000 0.1486486), wk = 0.0027027 k( 67) = ( 0.0000000 0.5000000 0.1621622), wk = 0.0027027 k( 68) = ( 0.0000000 0.5000000 0.1756757), wk = 0.0027027 k( 69) = ( 0.0000000 0.5000000 0.1891892), wk = 0.0027027 k( 70) = ( 0.0000000 0.5000000 0.2027027), wk = 0.0027027 k( 71) = ( 0.0000000 0.5000000 0.2162162), wk = 0.0027027 k( 72) = ( 0.0000000 0.5000000 0.2297297), wk = 0.0027027 k( 73) = ( 0.0000000 0.5000000 0.2432432), wk = 0.0027027 k( 74) = ( 0.0000000 0.5000000 0.2567568), wk = 0.0027027 k( 75) = ( 0.0000000 0.5000000 0.2702703), wk = 0.0027027 k( 76) = ( 0.0000000 0.5000000 0.2837838), wk = 0.0027027 k( 77) = ( 0.0000000 0.5000000 0.2972973), wk = 0.0027027 k( 78) = ( 0.0000000 0.5000000 0.3108108), wk = 0.0027027 k( 79) = ( 0.0000000 0.5000000 0.3243243), wk = 0.0027027 k( 80) = ( 0.0000000 0.5000000 0.3378378), wk = 0.0027027 k( 81) = ( 0.0000000 0.5000000 0.3513514), wk = 0.0027027 k( 82) = ( 0.0000000 0.5000000 0.3648649), wk = 0.0027027 k( 83) = ( 0.0000000 0.5000000 0.3783784), wk = 0.0027027 k( 84) = ( 0.0000000 0.5000000 0.3918919), wk = 0.0027027 k( 85) = ( 0.0000000 0.5000000 0.4054054), wk = 0.0027027 k( 86) = ( 0.0000000 0.5000000 0.4189189), wk = 0.0027027 k( 87) = ( 0.0000000 0.5000000 0.4324324), wk = 0.0027027 k( 88) = ( 0.0000000 0.5000000 0.4459459), wk = 0.0027027 k( 89) = ( 0.0000000 0.5000000 0.4594595), wk = 0.0027027 k( 90) = ( 0.0000000 0.5000000 0.4729730), wk = 0.0027027 k( 91) = ( 0.0000000 0.5000000 0.4864865), wk = 0.0027027 k( 92) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027027 k( 93) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027027 k( 94) = ( 0.0196376 0.4863043 0.5000000), wk = 0.0027027 k( 95) = ( 0.0392752 0.4726085 0.5000000), wk = 0.0027027 k( 96) = ( 0.0589128 0.4589128 0.5000000), wk = 0.0027027 k( 97) = ( 0.0785504 0.4452171 0.5000000), wk = 0.0027027 k( 98) = ( 0.0981880 0.4315213 0.5000000), wk = 0.0027027 k( 99) = ( 0.1178256 0.4178256 0.5000000), wk = 0.0027027 k( 100) = ( 0.1374632 0.4041299 0.5000000), wk = 0.0027027 k( 101) = ( 0.1571008 0.3904341 0.5000000), wk = 0.0027027 k( 102) = ( 0.1767384 0.3767384 0.5000000), wk = 0.0027027 k( 103) = ( 0.1963760 0.3630427 0.5000000), wk = 0.0027027 k( 104) = ( 0.2160136 0.3493469 0.5000000), wk = 0.0027027 k( 105) = ( 0.2356512 0.3356512 0.5000000), wk = 0.0027027 k( 106) = ( 0.2552888 0.3219554 0.5000000), wk = 0.0027027 k( 107) = ( 0.2749264 0.3082597 0.5000000), wk = 0.0027027 k( 108) = ( 0.2945640 0.2945640 0.5000000), wk = 0.0027027 k( 109) = ( 0.2945640 0.2945640 0.5000000), wk = 0.0027027 k( 110) = ( 0.2866028 0.2866028 0.5000000), wk = 0.0027027 k( 111) = ( 0.2786416 0.2786416 0.5000000), wk = 0.0027027 k( 112) = ( 0.2706804 0.2706804 0.5000000), wk = 0.0027027 k( 113) = ( 0.2627192 0.2627192 0.5000000), wk = 0.0027027 k( 114) = ( 0.2547580 0.2547580 0.5000000), wk = 0.0027027 k( 115) = ( 0.2467969 0.2467968 0.5000000), wk = 0.0027027 k( 116) = ( 0.2388357 0.2388357 0.5000000), wk = 0.0027027 k( 117) = ( 0.2308745 0.2308745 0.5000000), wk = 0.0027027 k( 118) = ( 0.2229133 0.2229133 0.5000000), wk = 0.0027027 k( 119) = ( 0.2149521 0.2149521 0.5000000), wk = 0.0027027 k( 120) = ( 0.2069909 0.2069909 0.5000000), wk = 0.0027027 k( 121) = ( 0.1990297 0.1990297 0.5000000), wk = 0.0027027 k( 122) = ( 0.1910685 0.1910685 0.5000000), wk = 0.0027027 k( 123) = ( 0.1831073 0.1831073 0.5000000), wk = 0.0027027 k( 124) = ( 0.1751462 0.1751462 0.5000000), wk = 0.0027027 k( 125) = ( 0.1671850 0.1671850 0.5000000), wk = 0.0027027 k( 126) = ( 0.1592238 0.1592238 0.5000000), wk = 0.0027027 k( 127) = ( 0.1512626 0.1512626 0.5000000), wk = 0.0027027 k( 128) = ( 0.1433014 0.1433014 0.5000000), wk = 0.0027027 k( 129) = ( 0.1353402 0.1353402 0.5000000), wk = 0.0027027 k( 130) = ( 0.1273790 0.1273790 0.5000000), wk = 0.0027027 k( 131) = ( 0.1194178 0.1194178 0.5000000), wk = 0.0027027 k( 132) = ( 0.1114566 0.1114566 0.5000000), wk = 0.0027027 k( 133) = ( 0.1034955 0.1034954 0.5000000), wk = 0.0027027 k( 134) = ( 0.0955343 0.0955343 0.5000000), wk = 0.0027027 k( 135) = ( 0.0875731 0.0875731 0.5000000), wk = 0.0027027 k( 136) = ( 0.0796119 0.0796119 0.5000000), wk = 0.0027027 k( 137) = ( 0.0716507 0.0716507 0.5000000), wk = 0.0027027 k( 138) = ( 0.0636895 0.0636895 0.5000000), wk = 0.0027027 k( 139) = ( 0.0557283 0.0557283 0.5000000), wk = 0.0027027 k( 140) = ( 0.0477671 0.0477671 0.5000000), wk = 0.0027027 k( 141) = ( 0.0398059 0.0398059 0.5000000), wk = 0.0027027 k( 142) = ( 0.0318448 0.0318448 0.5000000), wk = 0.0027027 k( 143) = ( 0.0238836 0.0238836 0.5000000), wk = 0.0027027 k( 144) = ( 0.0159224 0.0159224 0.5000000), wk = 0.0027027 k( 145) = ( 0.0079612 0.0079612 0.5000000), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.4459459), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.3513514), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0027027 k( 173) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0027027 k( 174) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0027027 k( 175) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0027027 k( 176) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0027027 k( 177) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0027027 k( 178) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0027027 k( 179) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0027027 k( 180) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0027027 k( 181) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0027027 k( 182) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0027027 k( 183) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0027027 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 186) = ( -0.0185185 0.0185185 -0.0000000), wk = 0.0027027 k( 187) = ( -0.0370370 0.0370370 -0.0000000), wk = 0.0027027 k( 188) = ( -0.0555556 0.0555556 -0.0000000), wk = 0.0027027 k( 189) = ( -0.0740741 0.0740741 -0.0000000), wk = 0.0027027 k( 190) = ( -0.0925926 0.0925926 0.0000000), wk = 0.0027027 k( 191) = ( -0.1111111 0.1111111 -0.0000000), wk = 0.0027027 k( 192) = ( -0.1296296 0.1296296 0.0000000), wk = 0.0027027 k( 193) = ( -0.1481482 0.1481482 -0.0000000), wk = 0.0027027 k( 194) = ( -0.1666667 0.1666667 -0.0000000), wk = 0.0027027 k( 195) = ( -0.1851852 0.1851852 0.0000000), wk = 0.0027027 k( 196) = ( -0.2037037 0.2037037 -0.0000000), wk = 0.0027027 k( 197) = ( -0.2222222 0.2222222 -0.0000000), wk = 0.0027027 k( 198) = ( -0.2407407 0.2407407 -0.0000000), wk = 0.0027027 k( 199) = ( -0.2592593 0.2592593 0.0000000), wk = 0.0027027 k( 200) = ( -0.2777778 0.2777778 -0.0000000), wk = 0.0027027 k( 201) = ( -0.2962963 0.2962963 -0.0000000), wk = 0.0027027 k( 202) = ( -0.3148148 0.3148148 -0.0000000), wk = 0.0027027 k( 203) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0027027 k( 204) = ( -0.3518519 0.3518519 -0.0000000), wk = 0.0027027 k( 205) = ( -0.3703704 0.3703704 0.0000000), wk = 0.0027027 k( 206) = ( -0.3888889 0.3888889 -0.0000000), wk = 0.0027027 k( 207) = ( -0.4074074 0.4074074 0.0000000), wk = 0.0027027 k( 208) = ( -0.4259259 0.4259259 -0.0000000), wk = 0.0027027 k( 209) = ( -0.4444444 0.4444444 -0.0000000), wk = 0.0027027 k( 210) = ( -0.4629630 0.4629630 -0.0000000), wk = 0.0027027 k( 211) = ( -0.4814815 0.4814815 -0.0000000), wk = 0.0027027 k( 212) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 213) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 214) = ( -0.4920986 0.5079014 0.0000000), wk = 0.0027027 k( 215) = ( -0.4841972 0.5158028 -0.0000000), wk = 0.0027027 k( 216) = ( -0.4762958 0.5237042 -0.0000000), wk = 0.0027027 k( 217) = ( -0.4683945 0.5316055 -0.0000000), wk = 0.0027027 k( 218) = ( -0.4604931 0.5395069 0.0000000), wk = 0.0027027 k( 219) = ( -0.4525917 0.5474083 -0.0000000), wk = 0.0027027 k( 220) = ( -0.4446903 0.5553097 -0.0000000), wk = 0.0027027 k( 221) = ( -0.4367889 0.5632111 -0.0000000), wk = 0.0027027 k( 222) = ( -0.4288875 0.5711125 -0.0000000), wk = 0.0027027 k( 223) = ( -0.4209862 0.5790139 0.0000000), wk = 0.0027027 k( 224) = ( -0.4130848 0.5869152 -0.0000000), wk = 0.0027027 k( 225) = ( -0.4051834 0.5948166 0.0000000), wk = 0.0027027 k( 226) = ( -0.3972820 0.6027180 0.0000000), wk = 0.0027027 k( 227) = ( -0.3893806 0.6106194 -0.0000000), wk = 0.0027027 k( 228) = ( -0.3814792 0.6185208 0.0000000), wk = 0.0027027 k( 229) = ( -0.3735778 0.6264222 -0.0000000), wk = 0.0027027 k( 230) = ( -0.3656764 0.6343235 -0.0000000), wk = 0.0027027 k( 231) = ( -0.3577751 0.6422249 -0.0000000), wk = 0.0027027 k( 232) = ( -0.3498737 0.6501263 -0.0000000), wk = 0.0027027 k( 233) = ( -0.3419723 0.6580277 0.0000000), wk = 0.0027027 k( 234) = ( -0.3340709 0.6659291 0.0000000), wk = 0.0027027 k( 235) = ( -0.3261695 0.6738305 -0.0000000), wk = 0.0027027 k( 236) = ( -0.3182681 0.6817319 0.0000000), wk = 0.0027027 k( 237) = ( -0.3103668 0.6896332 -0.0000000), wk = 0.0027027 k( 238) = ( -0.3024654 0.6975346 -0.0000000), wk = 0.0027027 k( 239) = ( -0.2945640 0.7054360 -0.0000000), wk = 0.0027027 k( 240) = ( -0.2945640 0.7054360 -0.0000000), wk = 0.0027027 k( 241) = ( -0.2945640 0.7054360 0.0135135), wk = 0.0027027 k( 242) = ( -0.2945640 0.7054360 0.0270270), wk = 0.0027027 k( 243) = ( -0.2945640 0.7054360 0.0405405), wk = 0.0027027 k( 244) = ( -0.2945640 0.7054360 0.0540540), wk = 0.0027027 k( 245) = ( -0.2945640 0.7054360 0.0675676), wk = 0.0027027 k( 246) = ( -0.2945640 0.7054360 0.0810811), wk = 0.0027027 k( 247) = ( -0.2945640 0.7054360 0.0945946), wk = 0.0027027 k( 248) = ( -0.2945640 0.7054360 0.1081081), wk = 0.0027027 k( 249) = ( -0.2945640 0.7054360 0.1216216), wk = 0.0027027 k( 250) = ( -0.2945640 0.7054360 0.1351351), wk = 0.0027027 k( 251) = ( -0.2945640 0.7054360 0.1486486), wk = 0.0027027 k( 252) = ( -0.2945640 0.7054360 0.1621622), wk = 0.0027027 k( 253) = ( -0.2945640 0.7054360 0.1756757), wk = 0.0027027 k( 254) = ( -0.2945640 0.7054360 0.1891892), wk = 0.0027027 k( 255) = ( -0.2945640 0.7054360 0.2027027), wk = 0.0027027 k( 256) = ( -0.2945640 0.7054360 0.2162162), wk = 0.0027027 k( 257) = ( -0.2945640 0.7054360 0.2297297), wk = 0.0027027 k( 258) = ( -0.2945640 0.7054360 0.2432432), wk = 0.0027027 k( 259) = ( -0.2945640 0.7054360 0.2567568), wk = 0.0027027 k( 260) = ( -0.2945640 0.7054360 0.2702703), wk = 0.0027027 k( 261) = ( -0.2945640 0.7054360 0.2837838), wk = 0.0027027 k( 262) = ( -0.2945640 0.7054360 0.2972973), wk = 0.0027027 k( 263) = ( -0.2945640 0.7054360 0.3108108), wk = 0.0027027 k( 264) = ( -0.2945640 0.7054360 0.3243243), wk = 0.0027027 k( 265) = ( -0.2945640 0.7054360 0.3378378), wk = 0.0027027 k( 266) = ( -0.2945640 0.7054360 0.3513514), wk = 0.0027027 k( 267) = ( -0.2945640 0.7054360 0.3648649), wk = 0.0027027 k( 268) = ( -0.2945640 0.7054360 0.3783784), wk = 0.0027027 k( 269) = ( -0.2945640 0.7054360 0.3918919), wk = 0.0027027 k( 270) = ( -0.2945640 0.7054360 0.4054054), wk = 0.0027027 k( 271) = ( -0.2945640 0.7054360 0.4189189), wk = 0.0027027 k( 272) = ( -0.2945640 0.7054360 0.4324324), wk = 0.0027027 k( 273) = ( -0.2945640 0.7054360 0.4459459), wk = 0.0027027 k( 274) = ( -0.2945640 0.7054360 0.4594595), wk = 0.0027027 k( 275) = ( -0.2945640 0.7054360 0.4729730), wk = 0.0027027 k( 276) = ( -0.2945640 0.7054360 0.4864865), wk = 0.0027027 k( 277) = ( -0.2945640 0.7054360 0.5000000), wk = 0.0027027 k( 278) = ( -0.2945640 0.7054360 0.5000000), wk = 0.0027027 k( 279) = ( -0.3024654 0.6975346 0.5000000), wk = 0.0027027 k( 280) = ( -0.3103668 0.6896332 0.5000000), wk = 0.0027027 k( 281) = ( -0.3182681 0.6817319 0.5000000), wk = 0.0027027 k( 282) = ( -0.3261695 0.6738305 0.5000000), wk = 0.0027027 k( 283) = ( -0.3340709 0.6659291 0.5000000), wk = 0.0027027 k( 284) = ( -0.3419723 0.6580277 0.5000000), wk = 0.0027027 k( 285) = ( -0.3498737 0.6501263 0.5000000), wk = 0.0027027 k( 286) = ( -0.3577751 0.6422249 0.5000000), wk = 0.0027027 k( 287) = ( -0.3656764 0.6343235 0.5000000), wk = 0.0027027 k( 288) = ( -0.3735778 0.6264222 0.5000000), wk = 0.0027027 k( 289) = ( -0.3814792 0.6185208 0.5000000), wk = 0.0027027 k( 290) = ( -0.3893806 0.6106194 0.5000000), wk = 0.0027027 k( 291) = ( -0.3972820 0.6027180 0.5000000), wk = 0.0027027 k( 292) = ( -0.4051834 0.5948166 0.5000000), wk = 0.0027027 k( 293) = ( -0.4130848 0.5869152 0.5000000), wk = 0.0027027 k( 294) = ( -0.4209862 0.5790139 0.5000000), wk = 0.0027027 k( 295) = ( -0.4288875 0.5711125 0.5000000), wk = 0.0027027 k( 296) = ( -0.4367889 0.5632111 0.5000000), wk = 0.0027027 k( 297) = ( -0.4446903 0.5553097 0.5000000), wk = 0.0027027 k( 298) = ( -0.4525917 0.5474083 0.5000000), wk = 0.0027027 k( 299) = ( -0.4604931 0.5395069 0.5000000), wk = 0.0027027 k( 300) = ( -0.4683945 0.5316055 0.5000000), wk = 0.0027027 k( 301) = ( -0.4762958 0.5237042 0.5000000), wk = 0.0027027 k( 302) = ( -0.4841972 0.5158028 0.5000000), wk = 0.0027027 k( 303) = ( -0.4920986 0.5079014 0.5000000), wk = 0.0027027 k( 304) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 k( 305) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 k( 306) = ( -0.5000000 0.5000000 0.4864865), wk = 0.0027027 k( 307) = ( -0.5000000 0.5000000 0.4729730), wk = 0.0027027 k( 308) = ( -0.5000000 0.5000000 0.4594595), wk = 0.0027027 k( 309) = ( -0.5000000 0.5000000 0.4459459), wk = 0.0027027 k( 310) = ( -0.5000000 0.5000000 0.4324324), wk = 0.0027027 k( 311) = ( -0.5000000 0.5000000 0.4189189), wk = 0.0027027 k( 312) = ( -0.5000000 0.5000000 0.4054054), wk = 0.0027027 k( 313) = ( -0.5000000 0.5000000 0.3918919), wk = 0.0027027 k( 314) = ( -0.5000000 0.5000000 0.3783784), wk = 0.0027027 k( 315) = ( -0.5000000 0.5000000 0.3648649), wk = 0.0027027 k( 316) = ( -0.5000000 0.5000000 0.3513514), wk = 0.0027027 k( 317) = ( -0.5000000 0.5000000 0.3378378), wk = 0.0027027 k( 318) = ( -0.5000000 0.5000000 0.3243243), wk = 0.0027027 k( 319) = ( -0.5000000 0.5000000 0.3108108), wk = 0.0027027 k( 320) = ( -0.5000000 0.5000000 0.2972973), wk = 0.0027027 k( 321) = ( -0.5000000 0.5000000 0.2837838), wk = 0.0027027 k( 322) = ( -0.5000000 0.5000000 0.2702703), wk = 0.0027027 k( 323) = ( -0.5000000 0.5000000 0.2567568), wk = 0.0027027 k( 324) = ( -0.5000000 0.5000000 0.2432432), wk = 0.0027027 k( 325) = ( -0.5000000 0.5000000 0.2297297), wk = 0.0027027 k( 326) = ( -0.5000000 0.5000000 0.2162162), wk = 0.0027027 k( 327) = ( -0.5000000 0.5000000 0.2027027), wk = 0.0027027 k( 328) = ( -0.5000000 0.5000000 0.1891892), wk = 0.0027027 k( 329) = ( -0.5000000 0.5000000 0.1756757), wk = 0.0027027 k( 330) = ( -0.5000000 0.5000000 0.1621622), wk = 0.0027027 k( 331) = ( -0.5000000 0.5000000 0.1486486), wk = 0.0027027 k( 332) = ( -0.5000000 0.5000000 0.1351351), wk = 0.0027027 k( 333) = ( -0.5000000 0.5000000 0.1216216), wk = 0.0027027 k( 334) = ( -0.5000000 0.5000000 0.1081081), wk = 0.0027027 k( 335) = ( -0.5000000 0.5000000 0.0945946), wk = 0.0027027 k( 336) = ( -0.5000000 0.5000000 0.0810811), wk = 0.0027027 k( 337) = ( -0.5000000 0.5000000 0.0675676), wk = 0.0027027 k( 338) = ( -0.5000000 0.5000000 0.0540540), wk = 0.0027027 k( 339) = ( -0.5000000 0.5000000 0.0405405), wk = 0.0027027 k( 340) = ( -0.5000000 0.5000000 0.0270270), wk = 0.0027027 k( 341) = ( -0.5000000 0.5000000 0.0135135), wk = 0.0027027 k( 342) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 343) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 344) = ( -0.0185185 0.0185185 0.5000000), wk = 0.0027027 k( 345) = ( -0.0370370 0.0370370 0.5000000), wk = 0.0027027 k( 346) = ( -0.0555556 0.0555556 0.5000000), wk = 0.0027027 k( 347) = ( -0.0740741 0.0740741 0.5000000), wk = 0.0027027 k( 348) = ( -0.0925926 0.0925926 0.5000000), wk = 0.0027027 k( 349) = ( -0.1111111 0.1111111 0.5000000), wk = 0.0027027 k( 350) = ( -0.1296296 0.1296296 0.5000000), wk = 0.0027027 k( 351) = ( -0.1481482 0.1481482 0.5000000), wk = 0.0027027 k( 352) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0027027 k( 353) = ( -0.1851852 0.1851852 0.5000000), wk = 0.0027027 k( 354) = ( -0.2037037 0.2037037 0.5000000), wk = 0.0027027 k( 355) = ( -0.2222222 0.2222222 0.5000000), wk = 0.0027027 k( 356) = ( -0.2407407 0.2407407 0.5000000), wk = 0.0027027 k( 357) = ( -0.2592593 0.2592593 0.5000000), wk = 0.0027027 k( 358) = ( -0.2777778 0.2777778 0.5000000), wk = 0.0027027 k( 359) = ( -0.2962963 0.2962963 0.5000000), wk = 0.0027027 k( 360) = ( -0.3148148 0.3148148 0.5000000), wk = 0.0027027 k( 361) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0027027 k( 362) = ( -0.3518519 0.3518519 0.5000000), wk = 0.0027027 k( 363) = ( -0.3703704 0.3703704 0.5000000), wk = 0.0027027 k( 364) = ( -0.3888889 0.3888889 0.5000000), wk = 0.0027027 k( 365) = ( -0.4074074 0.4074074 0.5000000), wk = 0.0027027 k( 366) = ( -0.4259259 0.4259259 0.5000000), wk = 0.0027027 k( 367) = ( -0.4444444 0.4444444 0.5000000), wk = 0.0027027 k( 368) = ( -0.4629630 0.4629630 0.5000000), wk = 0.0027027 k( 369) = ( -0.4814815 0.4814815 0.5000000), wk = 0.0027027 k( 370) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 Dense grid: 39761 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 27757 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 158, 36) NL pseudopotentials 0.12 Mb ( 79, 98) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 828) G-vector shells 0.00 Mb ( 423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 158, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 98, 2, 36) The potential is recalculated from file : ./BaGe.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.9 secs Computing kpt #: 2 total cpu time spent up to now is 43.2 secs Computing kpt #: 3 total cpu time spent up to now is 44.3 secs Computing kpt #: 4 total cpu time spent up to now is 45.3 secs Computing kpt #: 5 total cpu time spent up to now is 46.8 secs Computing kpt #: 6 total cpu time spent up to now is 48.7 secs Computing kpt #: 7 total cpu time spent up to now is 51.0 secs Computing kpt #: 8 total cpu time spent up to now is 52.2 secs Computing kpt #: 9 total cpu time spent up to now is 53.4 secs Computing kpt #: 10 total cpu time spent up to now is 54.5 secs Computing kpt #: 11 total cpu time spent up to now is 55.7 secs Computing kpt #: 12 total cpu time spent up to now is 57.0 secs Computing kpt #: 13 total cpu time spent up to now is 58.1 secs Computing kpt #: 14 total cpu time spent up to now is 59.2 secs Computing kpt #: 15 total cpu time spent up to now is 60.3 secs Computing kpt #: 16 total cpu time spent up to now is 61.4 secs Computing kpt #: 17 total cpu time spent up to now is 62.9 secs Computing kpt #: 18 total cpu time spent up to now is 64.0 secs Computing kpt #: 19 total cpu time spent up to now is 65.1 secs Computing kpt #: 20 total cpu time spent up to now is 66.5 secs Computing kpt #: 21 total cpu time spent up to now is 67.6 secs Computing kpt #: 22 total cpu time spent up to now is 68.7 secs Computing kpt #: 23 total cpu time spent up to now is 69.8 secs Computing kpt #: 24 total cpu time spent up to now is 71.2 secs Computing kpt #: 25 total cpu time spent up to now is 73.0 secs Computing kpt #: 26 total cpu time spent up to now is 74.7 secs Computing kpt #: 27 total cpu time spent up to now is 76.1 secs Computing kpt #: 28 total cpu time spent up to now is 77.2 secs Computing kpt #: 29 total cpu time spent up to now is 78.4 secs Computing kpt #: 30 total cpu time spent up to now is 79.6 secs Computing kpt #: 31 total cpu time spent up to now is 80.7 secs Computing kpt #: 32 total cpu time spent up to now is 81.6 secs Computing kpt #: 33 total cpu time spent up to now is 82.7 secs Computing kpt #: 34 total cpu time spent up to now is 83.8 secs Computing kpt #: 35 total cpu time spent up to now is 84.8 secs Computing kpt #: 36 total cpu time spent up to now is 85.8 secs Computing kpt #: 37 total cpu time spent up to now is 86.7 secs Computing kpt #: 38 total cpu time spent up to now is 87.8 secs Computing kpt #: 39 total cpu time spent up to now is 88.8 secs Computing kpt #: 40 total cpu time spent up to now is 89.9 secs Computing kpt #: 41 total cpu time spent up to now is 90.8 secs Computing kpt #: 42 total cpu time spent up to now is 91.8 secs Computing kpt #: 43 total cpu time spent up to now is 92.9 secs Computing kpt #: 44 total cpu time spent up to now is 94.7 secs Computing kpt #: 45 total cpu time spent up to now is 95.8 secs Computing kpt #: 46 total cpu time spent up to now is 96.9 secs Computing kpt #: 47 total cpu time spent up to now is 97.9 secs Computing kpt #: 48 total cpu time spent up to now is 99.2 secs Computing kpt #: 49 total cpu time spent up to now is 100.6 secs Computing kpt #: 50 total cpu time spent up to now is 102.1 secs Computing kpt #: 51 total cpu time spent up to now is 103.3 secs Computing kpt #: 52 total cpu time spent up to now is 104.4 secs Computing kpt #: 53 total cpu time spent up to now is 105.6 secs Computing kpt #: 54 total cpu time spent up to now is 106.9 secs Computing kpt #: 55 total cpu time spent up to now is 108.5 secs Computing kpt #: 56 total cpu time spent up to now is 109.8 secs Computing kpt #: 57 total cpu time spent up to now is 111.1 secs Computing kpt #: 58 total cpu time spent up to now is 112.4 secs Computing kpt #: 59 total cpu time spent up to now is 113.8 secs Computing kpt #: 60 total cpu time spent up to now is 115.2 secs Computing kpt #: 61 total cpu time spent up to now is 116.7 secs Computing kpt #: 62 total cpu time spent up to now is 118.2 secs Computing kpt #: 63 total cpu time spent up to now is 120.0 secs Computing kpt #: 64 total cpu time spent up to now is 122.0 secs Computing kpt #: 65 total cpu time spent up to now is 123.7 secs Computing kpt #: 66 total cpu time spent up to now is 125.3 secs Computing kpt #: 67 total cpu time spent up to now is 127.0 secs Computing kpt #: 68 total cpu time spent up to now is 128.7 secs Computing kpt #: 69 total cpu time spent up to now is 130.3 secs Computing kpt #: 70 total cpu time spent up to now is 132.0 secs Computing kpt #: 71 total cpu time spent up to now is 133.6 secs Computing kpt #: 72 total cpu time spent up to now is 135.6 secs Computing kpt #: 73 total cpu time spent up to now is 137.2 secs Computing kpt #: 74 total cpu time spent up to now is 139.2 secs Computing kpt #: 75 total cpu time spent up to now is 141.9 secs Computing kpt #: 76 total cpu time spent up to now is 143.2 secs Computing kpt #: 77 total cpu time spent up to now is 144.4 secs Computing kpt #: 78 total cpu time spent up to now is 145.7 secs Computing kpt #: 79 total cpu time spent up to now is 147.1 secs Computing kpt #: 80 total cpu time spent up to now is 148.5 secs Computing kpt #: 81 total cpu time spent up to now is 150.1 secs Computing kpt #: 82 total cpu time spent up to now is 151.6 secs Computing kpt #: 83 total cpu time spent up to now is 153.4 secs Computing kpt #: 84 total cpu time spent up to now is 155.3 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 157.4 secs Computing kpt #: 86 total cpu time spent up to now is 158.7 secs Computing kpt #: 87 total cpu time spent up to now is 160.4 secs Computing kpt #: 88 total cpu time spent up to now is 161.8 secs Computing kpt #: 89 total cpu time spent up to now is 163.0 secs Computing kpt #: 90 total cpu time spent up to now is 164.4 secs Computing kpt #: 91 total cpu time spent up to now is 165.6 secs Computing kpt #: 92 total cpu time spent up to now is 166.7 secs Computing kpt #: 93 total cpu time spent up to now is 167.5 secs Computing kpt #: 94 total cpu time spent up to now is 168.5 secs Computing kpt #: 95 total cpu time spent up to now is 169.4 secs Computing kpt #: 96 total cpu time spent up to now is 170.4 secs Computing kpt #: 97 total cpu time spent up to now is 171.4 secs Computing kpt #: 98 total cpu time spent up to now is 173.0 secs Computing kpt #: 99 total cpu time spent up to now is 174.7 secs Computing kpt #: 100 total cpu time spent up to now is 176.9 secs Computing kpt #: 101 total cpu time spent up to now is 177.9 secs Computing kpt #: 102 total cpu time spent up to now is 179.0 secs Computing kpt #: 103 total cpu time spent up to now is 180.0 secs Computing kpt #: 104 total cpu time spent up to now is 180.9 secs Computing kpt #: 105 total cpu time spent up to now is 182.2 secs Computing kpt #: 106 total cpu time spent up to now is 183.5 secs Computing kpt #: 107 total cpu time spent up to now is 184.7 secs Computing kpt #: 108 total cpu time spent up to now is 185.6 secs Computing kpt #: 109 total cpu time spent up to now is 186.6 secs Computing kpt #: 110 total cpu time spent up to now is 187.8 secs Computing kpt #: 111 total cpu time spent up to now is 188.8 secs Computing kpt #: 112 total cpu time spent up to now is 189.8 secs Computing kpt #: 113 total cpu time spent up to now is 191.2 secs Computing kpt #: 114 total cpu time spent up to now is 192.4 secs Computing kpt #: 115 total cpu time spent up to now is 193.6 secs Computing kpt #: 116 total cpu time spent up to now is 194.4 secs Computing kpt #: 117 total cpu time spent up to now is 195.2 secs Computing kpt #: 118 total cpu time spent up to now is 196.0 secs Computing kpt #: 119 total cpu time spent up to now is 196.8 secs Computing kpt #: 120 total cpu time spent up to now is 197.7 secs Computing kpt #: 121 total cpu time spent up to now is 198.5 secs Computing kpt #: 122 total cpu time spent up to now is 199.2 secs Computing kpt #: 123 total cpu time spent up to now is 200.1 secs Computing kpt #: 124 total cpu time spent up to now is 200.9 secs Computing kpt #: 125 total cpu time spent up to now is 201.7 secs Computing kpt #: 126 total cpu time spent up to now is 202.4 secs Computing kpt #: 127 total cpu time spent up to now is 203.2 secs Computing kpt #: 128 total cpu time spent up to now is 203.9 secs Computing kpt #: 129 total cpu time spent up to now is 204.7 secs Computing kpt #: 130 total cpu time spent up to now is 205.4 secs Computing kpt #: 131 total cpu time spent up to now is 206.2 secs Computing kpt #: 132 total cpu time spent up to now is 207.0 secs Computing kpt #: 133 total cpu time spent up to now is 207.7 secs Computing kpt #: 134 total cpu time spent up to now is 208.5 secs Computing kpt #: 135 total cpu time spent up to now is 209.4 secs Computing kpt #: 136 total cpu time spent up to now is 210.1 secs Computing kpt #: 137 total cpu time spent up to now is 210.9 secs Computing kpt #: 138 total cpu time spent up to now is 211.7 secs Computing kpt #: 139 total cpu time spent up to now is 212.6 secs Computing kpt #: 140 total cpu time spent up to now is 214.8 secs Computing kpt #: 141 total cpu time spent up to now is 216.4 secs Computing kpt #: 142 total cpu time spent up to now is 217.7 secs Computing kpt #: 143 total cpu time spent up to now is 218.6 secs Computing kpt #: 144 total cpu time spent up to now is 219.4 secs Computing kpt #: 145 total cpu time spent up to now is 220.3 secs Computing kpt #: 146 total cpu time spent up to now is 221.1 secs Computing kpt #: 147 total cpu time spent up to now is 222.0 secs Computing kpt #: 148 total cpu time spent up to now is 222.8 secs Computing kpt #: 149 total cpu time spent up to now is 223.7 secs Computing kpt #: 150 total cpu time spent up to now is 224.5 secs Computing kpt #: 151 total cpu time spent up to now is 225.4 secs Computing kpt #: 152 total cpu time spent up to now is 226.2 secs Computing kpt #: 153 total cpu time spent up to now is 227.1 secs Computing kpt #: 154 total cpu time spent up to now is 228.0 secs Computing kpt #: 155 total cpu time spent up to now is 228.9 secs Computing kpt #: 156 total cpu time spent up to now is 229.9 secs Computing kpt #: 157 total cpu time spent up to now is 230.8 secs Computing kpt #: 158 total cpu time spent up to now is 231.6 secs Computing kpt #: 159 total cpu time spent up to now is 232.6 secs Computing kpt #: 160 total cpu time spent up to now is 233.4 secs Computing kpt #: 161 total cpu time spent up to now is 234.3 secs Computing kpt #: 162 total cpu time spent up to now is 235.4 secs Computing kpt #: 163 total cpu time spent up to now is 236.7 secs Computing kpt #: 164 total cpu time spent up to now is 237.6 secs Computing kpt #: 165 total cpu time spent up to now is 238.7 secs Computing kpt #: 166 total cpu time spent up to now is 239.5 secs Computing kpt #: 167 total cpu time spent up to now is 240.6 secs Computing kpt #: 168 total cpu time spent up to now is 241.5 secs Computing kpt #: 169 total cpu time spent up to now is 242.4 secs Computing kpt #: 170 total cpu time spent up to now is 243.3 secs Computing kpt #: 171 total cpu time spent up to now is 244.2 secs Computing kpt #: 172 total cpu time spent up to now is 245.1 secs Computing kpt #: 173 total cpu time spent up to now is 246.2 secs Computing kpt #: 174 total cpu time spent up to now is 247.3 secs Computing kpt #: 175 total cpu time spent up to now is 248.4 secs Computing kpt #: 176 total cpu time spent up to now is 249.5 secs Computing kpt #: 177 total cpu time spent up to now is 250.6 secs Computing kpt #: 178 total cpu time spent up to now is 252.3 secs Computing kpt #: 179 total cpu time spent up to now is 253.6 secs Computing kpt #: 180 total cpu time spent up to now is 254.7 secs Computing kpt #: 181 total cpu time spent up to now is 255.8 secs Computing kpt #: 182 total cpu time spent up to now is 256.8 secs Computing kpt #: 183 total cpu time spent up to now is 257.8 secs Computing kpt #: 184 total cpu time spent up to now is 258.8 secs Computing kpt #: 185 total cpu time spent up to now is 259.9 secs Computing kpt #: 186 total cpu time spent up to now is 261.4 secs Computing kpt #: 187 total cpu time spent up to now is 263.2 secs Computing kpt #: 188 total cpu time spent up to now is 264.4 secs Computing kpt #: 189 total cpu time spent up to now is 265.4 secs Computing kpt #: 190 total cpu time spent up to now is 266.3 secs Computing kpt #: 191 total cpu time spent up to now is 267.3 secs Computing kpt #: 192 total cpu time spent up to now is 268.2 secs Computing kpt #: 193 total cpu time spent up to now is 269.2 secs Computing kpt #: 194 total cpu time spent up to now is 270.1 secs Computing kpt #: 195 total cpu time spent up to now is 271.2 secs Computing kpt #: 196 total cpu time spent up to now is 272.2 secs Computing kpt #: 197 total cpu time spent up to now is 274.0 secs Computing kpt #: 198 total cpu time spent up to now is 276.2 secs Computing kpt #: 199 total cpu time spent up to now is 279.0 secs Computing kpt #: 200 total cpu time spent up to now is 280.3 secs Computing kpt #: 201 total cpu time spent up to now is 281.5 secs Computing kpt #: 202 total cpu time spent up to now is 282.7 secs Computing kpt #: 203 total cpu time spent up to now is 283.8 secs Computing kpt #: 204 total cpu time spent up to now is 284.8 secs Computing kpt #: 205 total cpu time spent up to now is 285.8 secs Computing kpt #: 206 total cpu time spent up to now is 287.0 secs Computing kpt #: 207 total cpu time spent up to now is 287.9 secs Computing kpt #: 208 total cpu time spent up to now is 288.8 secs Computing kpt #: 209 total cpu time spent up to now is 289.8 secs Computing kpt #: 210 total cpu time spent up to now is 290.7 secs Computing kpt #: 211 total cpu time spent up to now is 291.7 secs Computing kpt #: 212 total cpu time spent up to now is 292.6 secs Computing kpt #: 213 total cpu time spent up to now is 293.5 secs Computing kpt #: 214 total cpu time spent up to now is 294.4 secs Computing kpt #: 215 total cpu time spent up to now is 295.2 secs Computing kpt #: 216 total cpu time spent up to now is 296.1 secs Computing kpt #: 217 total cpu time spent up to now is 297.0 secs Computing kpt #: 218 total cpu time spent up to now is 298.1 secs Computing kpt #: 219 total cpu time spent up to now is 299.0 secs Computing kpt #: 220 total cpu time spent up to now is 300.0 secs Computing kpt #: 221 total cpu time spent up to now is 301.5 secs Computing kpt #: 222 total cpu time spent up to now is 302.8 secs Computing kpt #: 223 total cpu time spent up to now is 303.9 secs Computing kpt #: 224 total cpu time spent up to now is 304.8 secs Computing kpt #: 225 total cpu time spent up to now is 305.9 secs Computing kpt #: 226 total cpu time spent up to now is 306.7 secs Computing kpt #: 227 total cpu time spent up to now is 307.8 secs Computing kpt #: 228 total cpu time spent up to now is 308.7 secs Computing kpt #: 229 total cpu time spent up to now is 309.7 secs Computing kpt #: 230 total cpu time spent up to now is 310.7 secs Computing kpt #: 231 total cpu time spent up to now is 311.7 secs Computing kpt #: 232 total cpu time spent up to now is 312.7 secs Computing kpt #: 233 total cpu time spent up to now is 314.0 secs Computing kpt #: 234 total cpu time spent up to now is 315.5 secs Computing kpt #: 235 total cpu time spent up to now is 316.8 secs Computing kpt #: 236 total cpu time spent up to now is 317.8 secs Computing kpt #: 237 total cpu time spent up to now is 318.7 secs Computing kpt #: 238 total cpu time spent up to now is 319.6 secs Computing kpt #: 239 total cpu time spent up to now is 320.5 secs Computing kpt #: 240 total cpu time spent up to now is 321.5 secs Computing kpt #: 241 total cpu time spent up to now is 322.5 secs Computing kpt #: 242 total cpu time spent up to now is 323.3 secs Computing kpt #: 243 total cpu time spent up to now is 324.1 secs Computing kpt #: 244 total cpu time spent up to now is 325.0 secs Computing kpt #: 245 total cpu time spent up to now is 325.8 secs Computing kpt #: 246 total cpu time spent up to now is 326.6 secs Computing kpt #: 247 total cpu time spent up to now is 327.8 secs Computing kpt #: 248 total cpu time spent up to now is 328.6 secs Computing kpt #: 249 total cpu time spent up to now is 329.5 secs Computing kpt #: 250 total cpu time spent up to now is 330.3 secs Computing kpt #: 251 total cpu time spent up to now is 331.2 secs Computing kpt #: 252 total cpu time spent up to now is 332.1 secs Computing kpt #: 253 total cpu time spent up to now is 333.0 secs Computing kpt #: 254 total cpu time spent up to now is 334.1 secs Computing kpt #: 255 total cpu time spent up to now is 335.1 secs Computing kpt #: 256 total cpu time spent up to now is 336.2 secs Computing kpt #: 257 total cpu time spent up to now is 337.1 secs Computing kpt #: 258 total cpu time spent up to now is 338.0 secs Computing kpt #: 259 total cpu time spent up to now is 338.9 secs Computing kpt #: 260 total cpu time spent up to now is 339.7 secs Computing kpt #: 261 total cpu time spent up to now is 340.6 secs Computing kpt #: 262 total cpu time spent up to now is 341.5 secs Computing kpt #: 263 total cpu time spent up to now is 342.3 secs Computing kpt #: 264 total cpu time spent up to now is 343.3 secs Computing kpt #: 265 total cpu time spent up to now is 344.3 secs Computing kpt #: 266 total cpu time spent up to now is 345.3 secs Computing kpt #: 267 total cpu time spent up to now is 346.7 secs Computing kpt #: 268 total cpu time spent up to now is 347.8 secs Computing kpt #: 269 total cpu time spent up to now is 348.8 secs Computing kpt #: 270 total cpu time spent up to now is 350.4 secs Computing kpt #: 271 total cpu time spent up to now is 352.7 secs Computing kpt #: 272 total cpu time spent up to now is 353.6 secs Computing kpt #: 273 total cpu time spent up to now is 354.5 secs Computing kpt #: 274 total cpu time spent up to now is 355.6 secs Computing kpt #: 275 total cpu time spent up to now is 357.1 secs Computing kpt #: 276 total cpu time spent up to now is 358.9 secs Computing kpt #: 277 total cpu time spent up to now is 359.9 secs Computing kpt #: 278 total cpu time spent up to now is 360.8 secs Computing kpt #: 279 total cpu time spent up to now is 361.7 secs Computing kpt #: 280 total cpu time spent up to now is 362.6 secs Computing kpt #: 281 total cpu time spent up to now is 363.5 secs Computing kpt #: 282 total cpu time spent up to now is 364.4 secs Computing kpt #: 283 total cpu time spent up to now is 365.2 secs Computing kpt #: 284 total cpu time spent up to now is 366.0 secs Computing kpt #: 285 total cpu time spent up to now is 366.8 secs Computing kpt #: 286 total cpu time spent up to now is 367.6 secs Computing kpt #: 287 total cpu time spent up to now is 368.3 secs Computing kpt #: 288 total cpu time spent up to now is 369.0 secs Computing kpt #: 289 total cpu time spent up to now is 369.8 secs Computing kpt #: 290 total cpu time spent up to now is 370.5 secs Computing kpt #: 291 total cpu time spent up to now is 371.3 secs Computing kpt #: 292 total cpu time spent up to now is 372.1 secs Computing kpt #: 293 total cpu time spent up to now is 372.9 secs Computing kpt #: 294 total cpu time spent up to now is 374.0 secs Computing kpt #: 295 total cpu time spent up to now is 374.8 secs Computing kpt #: 296 total cpu time spent up to now is 375.7 secs Computing kpt #: 297 total cpu time spent up to now is 376.5 secs Computing kpt #: 298 total cpu time spent up to now is 377.3 secs Computing kpt #: 299 total cpu time spent up to now is 378.2 secs Computing kpt #: 300 total cpu time spent up to now is 379.0 secs Computing kpt #: 301 total cpu time spent up to now is 379.8 secs Computing kpt #: 302 total cpu time spent up to now is 380.7 secs Computing kpt #: 303 total cpu time spent up to now is 381.8 secs Computing kpt #: 304 total cpu time spent up to now is 382.8 secs Computing kpt #: 305 total cpu time spent up to now is 383.7 secs Computing kpt #: 306 total cpu time spent up to now is 384.5 secs Computing kpt #: 307 total cpu time spent up to now is 385.6 secs Computing kpt #: 308 total cpu time spent up to now is 386.7 secs Computing kpt #: 309 total cpu time spent up to now is 387.7 secs Computing kpt #: 310 total cpu time spent up to now is 388.8 secs Computing kpt #: 311 total cpu time spent up to now is 390.1 secs Computing kpt #: 312 total cpu time spent up to now is 391.5 secs Computing kpt #: 313 total cpu time spent up to now is 392.8 secs Computing kpt #: 314 total cpu time spent up to now is 393.8 secs Computing kpt #: 315 total cpu time spent up to now is 394.8 secs Computing kpt #: 316 total cpu time spent up to now is 395.8 secs Computing kpt #: 317 total cpu time spent up to now is 396.7 secs Computing kpt #: 318 total cpu time spent up to now is 397.7 secs Computing kpt #: 319 total cpu time spent up to now is 399.7 secs Computing kpt #: 320 total cpu time spent up to now is 401.1 secs Computing kpt #: 321 total cpu time spent up to now is 402.1 secs Computing kpt #: 322 total cpu time spent up to now is 403.1 secs Computing kpt #: 323 total cpu time spent up to now is 404.2 secs Computing kpt #: 324 total cpu time spent up to now is 405.2 secs Computing kpt #: 325 total cpu time spent up to now is 406.4 secs Computing kpt #: 326 total cpu time spent up to now is 407.8 secs Computing kpt #: 327 total cpu time spent up to now is 409.5 secs Computing kpt #: 328 total cpu time spent up to now is 410.8 secs Computing kpt #: 329 total cpu time spent up to now is 412.1 secs Computing kpt #: 330 total cpu time spent up to now is 413.1 secs Computing kpt #: 331 total cpu time spent up to now is 414.2 secs Computing kpt #: 332 total cpu time spent up to now is 415.4 secs Computing kpt #: 333 total cpu time spent up to now is 416.5 secs Computing kpt #: 334 total cpu time spent up to now is 417.5 secs Computing kpt #: 335 total cpu time spent up to now is 418.7 secs Computing kpt #: 336 total cpu time spent up to now is 419.7 secs Computing kpt #: 337 total cpu time spent up to now is 420.6 secs Computing kpt #: 338 total cpu time spent up to now is 421.5 secs Computing kpt #: 339 total cpu time spent up to now is 422.4 secs Computing kpt #: 340 total cpu time spent up to now is 423.2 secs Computing kpt #: 341 total cpu time spent up to now is 424.1 secs Computing kpt #: 342 total cpu time spent up to now is 425.0 secs Computing kpt #: 343 total cpu time spent up to now is 425.8 secs Computing kpt #: 344 total cpu time spent up to now is 426.6 secs Computing kpt #: 345 total cpu time spent up to now is 427.6 secs Computing kpt #: 346 total cpu time spent up to now is 428.7 secs Computing kpt #: 347 total cpu time spent up to now is 429.6 secs Computing kpt #: 348 total cpu time spent up to now is 430.6 secs Computing kpt #: 349 total cpu time spent up to now is 431.9 secs Computing kpt #: 350 total cpu time spent up to now is 432.9 secs Computing kpt #: 351 total cpu time spent up to now is 434.0 secs Computing kpt #: 352 total cpu time spent up to now is 435.0 secs Computing kpt #: 353 total cpu time spent up to now is 436.1 secs Computing kpt #: 354 total cpu time spent up to now is 437.2 secs Computing kpt #: 355 total cpu time spent up to now is 438.4 secs Computing kpt #: 356 total cpu time spent up to now is 439.8 secs Computing kpt #: 357 total cpu time spent up to now is 440.8 secs Computing kpt #: 358 total cpu time spent up to now is 441.8 secs Computing kpt #: 359 total cpu time spent up to now is 442.9 secs Computing kpt #: 360 total cpu time spent up to now is 443.9 secs Computing kpt #: 361 total cpu time spent up to now is 445.0 secs Computing kpt #: 362 total cpu time spent up to now is 446.3 secs Computing kpt #: 363 total cpu time spent up to now is 447.4 secs Computing kpt #: 364 total cpu time spent up to now is 448.5 secs Computing kpt #: 365 total cpu time spent up to now is 449.6 secs Computing kpt #: 366 total cpu time spent up to now is 450.5 secs Computing kpt #: 367 total cpu time spent up to now is 451.6 secs Computing kpt #: 368 total cpu time spent up to now is 452.7 secs Computing kpt #: 369 total cpu time spent up to now is 453.7 secs Computing kpt #: 370 total cpu time spent up to now is 454.7 secs ethr = 3.57E-11, avg # of iterations = 34.3 total cpu time spent up to now is 454.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -20.1045 -20.1045 -19.9915 -19.9915 -6.8700 -6.8700 -6.5496 -6.5496 -5.0430 -5.0430 -4.7633 -4.7633 -4.5583 -4.5583 -4.3976 -4.3976 -1.6940 -1.6940 2.2178 2.2178 6.3390 6.3390 6.5951 6.5951 6.6325 6.6325 7.4589 7.4589 9.3128 9.3128 9.5003 9.5003 9.5639 9.5639 10.4419 10.4419 k = 0.0080 0.0189-0.0000 ( 3481 PWs) bands (ev): -20.1044 -20.1044 -19.9915 -19.9915 -6.8700 -6.8700 -6.5499 -6.5499 -5.0428 -5.0428 -4.7634 -4.7634 -4.5590 -4.5590 -4.3976 -4.3976 -1.6925 -1.6925 2.2188 2.2188 6.3107 6.3107 6.6020 6.6020 6.6532 6.6532 7.4606 7.4606 9.2738 9.2738 9.4980 9.4980 9.6069 9.6069 10.4375 10.4375 k = 0.0159 0.0377-0.0000 ( 3481 PWs) bands (ev): -20.1043 -20.1043 -19.9916 -19.9916 -6.8698 -6.8698 -6.5509 -6.5509 -5.0425 -5.0425 -4.7638 -4.7638 -4.5613 -4.5613 -4.3977 -4.3977 -1.6880 -1.6880 2.2220 2.2220 6.2464 6.2464 6.6039 6.6039 6.7142 6.7142 7.4656 7.4656 9.1906 9.1906 9.5005 9.5005 9.6922 9.6922 10.4249 10.4249 k = 0.0239 0.0566-0.0000 ( 3477 PWs) bands (ev): -20.1040 -20.1040 -19.9918 -19.9918 -6.8694 -6.8694 -6.5526 -6.5526 -5.0418 -5.0418 -4.7644 -4.7644 -4.5650 -4.5650 -4.3978 -4.3978 -1.6806 -1.6806 2.2273 2.2273 6.1688 6.1688 6.6007 6.6007 6.7924 6.7924 7.4737 7.4737 9.0942 9.0942 9.5082 9.5082 9.7888 9.7888 10.4052 10.4052 k = 0.0318 0.0754-0.0000 ( 3475 PWs) bands (ev): -20.1036 -20.1036 -19.9921 -19.9921 -6.8689 -6.8689 -6.5548 -6.5548 -5.0410 -5.0410 -4.7653 -4.7653 -4.5700 -4.5700 -4.3979 -4.3979 -1.6704 -1.6704 2.2346 2.2346 6.0870 6.0870 6.5950 6.5950 6.8761 6.8761 7.4849 7.4849 8.9942 8.9942 9.5198 9.5198 9.8883 9.8883 10.3802 10.3802 k = 0.0398 0.0943-0.0000 ( 3461 PWs) bands (ev): -20.1031 -20.1031 -19.9924 -19.9924 -6.8683 -6.8683 -6.5577 -6.5577 -5.0398 -5.0398 -4.7665 -4.7665 -4.5763 -4.5763 -4.3981 -4.3981 -1.6574 -1.6574 2.2439 2.2439 6.0044 6.0044 6.5874 6.5874 6.9610 6.9610 7.4986 7.4986 8.8939 8.8939 9.5352 9.5352 9.9874 9.9874 10.3517 10.3517 k = 0.0478 0.1131-0.0000 ( 3467 PWs) bands (ev): -20.1025 -20.1025 -19.9928 -19.9928 -6.8676 -6.8676 -6.5612 -6.5612 -5.0385 -5.0385 -4.7679 -4.7679 -4.5838 -4.5838 -4.3982 -4.3982 -1.6420 -1.6420 2.2551 2.2551 5.9226 5.9226 6.5780 6.5780 7.0452 7.0452 7.5145 7.5145 8.7952 8.7952 9.5544 9.5544 10.0842 10.0842 10.3220 10.3220 k = 0.0557 0.1320-0.0000 ( 3475 PWs) bands (ev): -20.1018 -20.1018 -19.9933 -19.9933 -6.8667 -6.8667 -6.5653 -6.5653 -5.0369 -5.0369 -4.7697 -4.7697 -4.5922 -4.5922 -4.3985 -4.3985 -1.6243 -1.6243 2.2682 2.2682 5.8427 5.8427 6.5670 6.5670 7.1273 7.1273 7.5319 7.5319 8.6995 8.6995 9.5774 9.5774 10.1753 10.1753 10.2943 10.2943 k = 0.0637 0.1509-0.0000 ( 3469 PWs) bands (ev): -20.1010 -20.1010 -19.9939 -19.9939 -6.8657 -6.8657 -6.5700 -6.5700 -5.0351 -5.0351 -4.7718 -4.7718 -4.6014 -4.6014 -4.3987 -4.3987 -1.6046 -1.6046 2.2831 2.2831 5.7651 5.7651 6.5545 6.5545 7.2063 7.2063 7.5498 7.5498 8.6080 8.6080 9.6044 9.6044 10.2345 10.2345 10.2948 10.2948 k = 0.0717 0.1697-0.0000 ( 3473 PWs) bands (ev): -20.1001 -20.1001 -19.9945 -19.9945 -6.8645 -6.8645 -6.5751 -6.5751 -5.0332 -5.0332 -4.7743 -4.7743 -4.6110 -4.6110 -4.3990 -4.3990 -1.5830 -1.5830 2.2996 2.2996 5.6904 5.6904 6.5406 6.5406 7.2813 7.2813 7.5667 7.5667 8.5226 8.5226 9.6354 9.6354 10.2204 10.2204 10.3335 10.3335 k = 0.0796 0.1886-0.0000 ( 3469 PWs) bands (ev): -20.0991 -20.0991 -19.9952 -19.9952 -6.8633 -6.8633 -6.5808 -6.5808 -5.0310 -5.0310 -4.7774 -4.7774 -4.6209 -4.6209 -4.3994 -4.3994 -1.5599 -1.5599 2.3177 2.3177 5.6190 5.6190 6.5253 6.5253 7.3515 7.3515 7.5809 7.5809 8.4452 8.4452 9.6705 9.6705 10.1952 10.1952 10.2575 10.2575 k = 0.0876 0.2074-0.0000 ( 3471 PWs) bands (ev): -20.0980 -20.0980 -19.9960 -19.9960 -6.8618 -6.8618 -6.5869 -6.5869 -5.0286 -5.0286 -4.7810 -4.7810 -4.6308 -4.6308 -4.3998 -4.3998 -1.5355 -1.5355 2.3373 2.3373 5.5512 5.5512 6.5089 6.5089 7.4163 7.4163 7.5897 7.5897 8.3786 8.3786 9.7096 9.7096 10.1649 10.1649 10.1912 10.1912 k = 0.0955 0.2263-0.0000 ( 3487 PWs) bands (ev): -20.0969 -20.0969 -19.9968 -19.9968 -6.8603 -6.8603 -6.5935 -6.5935 -5.0261 -5.0261 -4.7854 -4.7854 -4.6403 -4.6403 -4.4004 -4.4004 -1.5102 -1.5102 2.3581 2.3581 5.4872 5.4872 6.4914 6.4914 7.4750 7.4750 7.5902 7.5902 8.3259 8.3259 9.7524 9.7524 10.1073 10.1073 10.1596 10.1596 k = 0.1035 0.2451-0.0000 ( 3483 PWs) bands (ev): -20.0956 -20.0956 -19.9977 -19.9977 -6.8586 -6.8586 -6.6004 -6.6004 -5.0234 -5.0234 -4.7906 -4.7906 -4.6491 -4.6491 -4.4010 -4.4010 -1.4842 -1.4842 2.3800 2.3800 5.4274 5.4274 6.4730 6.4730 7.5267 7.5267 7.5799 7.5799 8.2899 8.2899 9.7981 9.7981 10.0440 10.0440 10.1421 10.1421 k = 0.1115 0.2640-0.0000 ( 3479 PWs) bands (ev): -20.0943 -20.0943 -19.9987 -19.9987 -6.8568 -6.8568 -6.6076 -6.6076 -5.0206 -5.0206 -4.7968 -4.7968 -4.6570 -4.6570 -4.4018 -4.4018 -1.4578 -1.4578 2.4028 2.4028 5.3719 5.3719 6.4539 6.4539 7.5534 7.5534 7.5746 7.5746 8.2723 8.2723 9.8438 9.8438 9.9871 9.9871 10.1298 10.1298 k = 0.1194 0.2828-0.0000 ( 3475 PWs) bands (ev): -20.0929 -20.0929 -19.9997 -19.9997 -6.8548 -6.8548 -6.6152 -6.6152 -5.0176 -5.0176 -4.8040 -4.8040 -4.6637 -4.6637 -4.4028 -4.4028 -1.4313 -1.4313 2.4265 2.4265 5.3210 5.3210 6.4341 6.4341 7.5190 7.5190 7.6107 7.6107 8.2728 8.2728 9.8727 9.8727 9.9533 9.9533 10.1220 10.1220 k = 0.1274 0.3017-0.0000 ( 3475 PWs) bands (ev): -20.0914 -20.0914 -20.0009 -20.0009 -6.8528 -6.8528 -6.6229 -6.6229 -5.0145 -5.0145 -4.8123 -4.8123 -4.6691 -4.6691 -4.4039 -4.4039 -1.4050 -1.4050 2.4507 2.4507 5.2749 5.2749 6.4139 6.4139 7.4729 7.4729 7.6409 7.6409 8.2890 8.2890 9.8473 9.8473 9.9787 9.9787 10.1191 10.1191 k = 0.1353 0.3206-0.0000 ( 3479 PWs) bands (ev): -20.0898 -20.0898 -20.0021 -20.0021 -6.8506 -6.8506 -6.6308 -6.6308 -5.0113 -5.0113 -4.8214 -4.8214 -4.6731 -4.6731 -4.4053 -4.4053 -1.3791 -1.3791 2.4752 2.4752 5.2336 5.2336 6.3934 6.3934 7.4196 7.4196 7.6637 7.6637 8.3177 8.3177 9.8027 9.8027 10.0253 10.0253 10.1217 10.1217 k = 0.1433 0.3394-0.0000 ( 3479 PWs) bands (ev): -20.0883 -20.0883 -20.0033 -20.0033 -6.8482 -6.8482 -6.6389 -6.6389 -5.0080 -5.0080 -4.8312 -4.8312 -4.6757 -4.6757 -4.4068 -4.4068 -1.3539 -1.3539 2.4998 2.4998 5.1974 5.1974 6.3729 6.3729 7.3621 7.3621 7.6792 7.6792 8.3557 8.3557 9.7581 9.7581 10.0673 10.0673 10.1323 10.1323 k = 0.1513 0.3583-0.0000 ( 3473 PWs) bands (ev): -20.0866 -20.0866 -20.0046 -20.0046 -6.8458 -6.8458 -6.6470 -6.6470 -5.0047 -5.0047 -4.8416 -4.8416 -4.6772 -4.6772 -4.4085 -4.4085 -1.3296 -1.3296 2.5243 2.5243 5.1664 5.1664 6.3524 6.3524 7.3028 7.3028 7.6879 7.6879 8.4004 8.4004 9.7165 9.7165 10.0930 10.0930 10.1525 10.1525 k = 0.1592 0.3771-0.0000 ( 3469 PWs) bands (ev): -20.0849 -20.0849 -20.0060 -20.0060 -6.8432 -6.8432 -6.6552 -6.6552 -5.0014 -5.0014 -4.8522 -4.8522 -4.6775 -4.6775 -4.4105 -4.4105 -1.3064 -1.3064 2.5485 2.5485 5.1407 5.1407 6.3321 6.3321 7.2436 7.2436 7.6899 7.6899 8.4496 8.4496 9.6785 9.6785 10.1014 10.1014 10.1716 10.1716 k = 0.1672 0.3960-0.0000 ( 3477 PWs) bands (ev): -20.0832 -20.0832 -20.0074 -20.0074 -6.8405 -6.8405 -6.6632 -6.6632 -4.9981 -4.9981 -4.8628 -4.8628 -4.6769 -4.6769 -4.4126 -4.4126 -1.2846 -1.2846 2.5720 2.5720 5.1202 5.1202 6.3123 6.3123 7.1859 7.1859 7.6857 7.6857 8.5015 8.5015 9.6444 9.6444 10.0912 10.0912 10.1838 10.1838 k = 0.1751 0.4148-0.0000 ( 3469 PWs) bands (ev): -20.0814 -20.0814 -20.0089 -20.0089 -6.8377 -6.8377 -6.6712 -6.6712 -4.9949 -4.9949 -4.8732 -4.8732 -4.6754 -4.6754 -4.4150 -4.4150 -1.2642 -1.2642 2.5946 2.5946 5.1052 5.1052 6.2931 6.2931 7.1307 7.1307 7.6759 7.6759 8.5546 8.5546 9.6142 9.6142 10.0583 10.0583 10.1983 10.1983 k = 0.1831 0.4337-0.0000 ( 3465 PWs) bands (ev): -20.0796 -20.0796 -20.0104 -20.0104 -6.8348 -6.8348 -6.6790 -6.6790 -4.9919 -4.9919 -4.8830 -4.8830 -4.6733 -4.6733 -4.4176 -4.4176 -1.2454 -1.2454 2.6161 2.6161 5.0955 5.0955 6.2745 6.2745 7.0790 7.0790 7.6610 7.6610 8.6075 8.6075 9.5881 9.5881 10.0085 10.0085 10.2184 10.2184 k = 0.1911 0.4526-0.0000 ( 3457 PWs) bands (ev): -20.0778 -20.0778 -20.0119 -20.0119 -6.8318 -6.8318 -6.6866 -6.6866 -4.9893 -4.9893 -4.8920 -4.8920 -4.6705 -4.6705 -4.4205 -4.4205 -1.2284 -1.2284 2.6361 2.6361 5.0913 5.0913 6.2569 6.2569 7.0314 7.0314 7.6415 7.6415 8.6588 8.6588 9.5660 9.5660 9.9490 9.9490 10.2396 10.2396 k = 0.1990 0.4714-0.0000 ( 3453 PWs) bands (ev): -20.0759 -20.0759 -20.0136 -20.0136 -6.8287 -6.8287 -6.6939 -6.6939 -4.9873 -4.9873 -4.8998 -4.8998 -4.6673 -4.6673 -4.4235 -4.4235 -1.2132 -1.2132 2.6544 2.6544 5.0923 5.0923 6.2403 6.2403 6.9884 6.9884 7.6180 7.6180 8.7072 8.7072 9.5479 9.5479 9.8838 9.8838 10.2392 10.2392 k = 0.2070 0.4903-0.0000 ( 3457 PWs) bands (ev): -20.0741 -20.0741 -20.0152 -20.0152 -6.8256 -6.8256 -6.7009 -6.7009 -4.9861 -4.9861 -4.9062 -4.9062 -4.6637 -4.6637 -4.4267 -4.4267 -1.1999 -1.1999 2.6708 2.6708 5.0987 5.0987 6.2249 6.2249 6.9506 6.9506 7.5910 7.5910 8.7514 8.7514 9.5338 9.5338 9.8151 9.8151 10.2197 10.2197 k = 0.2150 0.5091-0.0000 ( 3455 PWs) bands (ev): -20.0722 -20.0722 -20.0169 -20.0169 -6.8224 -6.8224 -6.7075 -6.7075 -4.9860 -4.9860 -4.9107 -4.9107 -4.6597 -4.6597 -4.4302 -4.4302 -1.1885 -1.1885 2.6850 2.6850 5.1102 5.1102 6.2107 6.2107 6.9184 6.9184 7.5612 7.5612 8.7900 8.7900 9.5236 9.5236 9.7440 9.7440 10.1991 10.1991 k = 0.2229 0.5280-0.0000 ( 3459 PWs) bands (ev): -20.0703 -20.0703 -20.0187 -20.0187 -6.8192 -6.8192 -6.7136 -6.7136 -4.9870 -4.9870 -4.9133 -4.9133 -4.6556 -4.6556 -4.4338 -4.4338 -1.1791 -1.1791 2.6967 2.6967 5.1267 5.1267 6.1979 6.1979 6.8922 6.8922 7.5289 7.5289 8.8217 8.8217 9.5168 9.5168 9.6716 9.6716 10.1805 10.1805 k = 0.2309 0.5468-0.0000 ( 3459 PWs) bands (ev): -20.0685 -20.0685 -20.0204 -20.0204 -6.8160 -6.8160 -6.7192 -6.7192 -4.9892 -4.9892 -4.9138 -4.9138 -4.6513 -4.6513 -4.4375 -4.4375 -1.1715 -1.1715 2.7059 2.7059 5.1481 5.1481 6.1865 6.1865 6.8722 6.8722 7.4948 7.4948 8.8451 8.8451 9.5119 9.5119 9.5997 9.5997 10.1653 10.1653 k = 0.2388 0.5657-0.0000 ( 3463 PWs) bands (ev): -20.0666 -20.0666 -20.0222 -20.0222 -6.8129 -6.8129 -6.7243 -6.7243 -4.9924 -4.9924 -4.9126 -4.9126 -4.6468 -4.6468 -4.4414 -4.4414 -1.1659 -1.1659 2.7123 2.7123 5.1742 5.1742 6.1767 6.1767 6.8587 6.8587 7.4592 7.4592 8.8592 8.8592 9.4945 9.4945 9.5432 9.5432 10.1546 10.1546 k = 0.2468 0.5845-0.0000 ( 3461 PWs) bands (ev): -20.0648 -20.0648 -20.0241 -20.0241 -6.8099 -6.8099 -6.7287 -6.7287 -4.9960 -4.9960 -4.9099 -4.9099 -4.6424 -4.6424 -4.4454 -4.4454 -1.1621 -1.1621 2.7158 2.7158 5.2048 5.2048 6.1685 6.1685 6.8519 6.8519 7.4226 7.4226 8.8631 8.8631 9.4325 9.4325 9.5343 9.5343 10.1494 10.1494 k = 0.2548 0.6034-0.0000 ( 3465 PWs) bands (ev): -20.0630 -20.0630 -20.0259 -20.0259 -6.8071 -6.8071 -6.7324 -6.7324 -4.9999 -4.9999 -4.9061 -4.9061 -4.6380 -4.6380 -4.4495 -4.4495 -1.1601 -1.1601 2.7163 2.7163 5.2396 5.2396 6.1620 6.1620 6.8520 6.8520 7.3854 7.3854 8.8564 8.8564 9.3572 9.3572 9.5420 9.5420 10.1506 10.1506 k = 0.2627 0.6223-0.0000 ( 3457 PWs) bands (ev): -20.0612 -20.0612 -20.0278 -20.0278 -6.8044 -6.8044 -6.7354 -6.7354 -5.0037 -5.0037 -4.9014 -4.9014 -4.6338 -4.6338 -4.4537 -4.4537 -1.1597 -1.1597 2.7139 2.7139 5.2784 5.2784 6.1572 6.1572 6.8591 6.8591 7.3480 7.3480 8.8392 8.8392 9.2797 9.2797 9.5556 9.5556 10.1585 10.1585 k = 0.2707 0.6411-0.0000 ( 3461 PWs) bands (ev): -20.0594 -20.0594 -20.0296 -20.0296 -6.8020 -6.8020 -6.7376 -6.7376 -5.0072 -5.0072 -4.8962 -4.8962 -4.6297 -4.6297 -4.4580 -4.4580 -1.1610 -1.1610 2.7084 2.7084 5.3209 5.3209 6.1541 6.1541 6.8731 6.8731 7.3107 7.3107 8.8120 8.8120 9.2015 9.2015 9.5736 9.5736 10.1733 10.1733 k = 0.2786 0.6600-0.0000 ( 3457 PWs) bands (ev): -20.0577 -20.0577 -20.0315 -20.0315 -6.7999 -6.7999 -6.7390 -6.7390 -5.0103 -5.0103 -4.8904 -4.8904 -4.6258 -4.6258 -4.4622 -4.4622 -1.1637 -1.1637 2.7000 2.7000 5.3667 5.3667 6.1528 6.1528 6.8942 6.8942 7.2739 7.2739 8.7758 8.7758 9.1232 9.1232 9.5959 9.5959 10.1947 10.1947 k = 0.2866 0.6788-0.0000 ( 3457 PWs) bands (ev): -20.0560 -20.0560 -20.0333 -20.0333 -6.7981 -6.7981 -6.7395 -6.7395 -5.0128 -5.0128 -4.8844 -4.8844 -4.6222 -4.6222 -4.4665 -4.4665 -1.1678 -1.1678 2.6887 2.6887 5.4157 5.4157 6.1532 6.1532 6.9222 6.9222 7.2379 7.2379 8.7318 8.7318 9.0451 9.0451 9.6223 9.6223 10.2222 10.2222 k = 0.2946 0.6977-0.0000 ( 3457 PWs) bands (ev): -20.0543 -20.0543 -20.0352 -20.0352 -6.7965 -6.7965 -6.7393 -6.7393 -5.0147 -5.0147 -4.8781 -4.8781 -4.6189 -4.6189 -4.4707 -4.4707 -1.1731 -1.1731 2.6748 2.6748 5.4673 5.4673 6.1554 6.1554 6.9568 6.9568 7.2030 7.2030 8.6814 8.6814 8.9677 8.9677 9.6526 9.6526 10.2552 10.2552 k = 0.2946 0.6977-0.0000 ( 3457 PWs) bands (ev): -20.0543 -20.0543 -20.0352 -20.0352 -6.7965 -6.7965 -6.7393 -6.7393 -5.0147 -5.0147 -4.8781 -4.8781 -4.6189 -4.6189 -4.4707 -4.4707 -1.1731 -1.1731 2.6748 2.6748 5.4673 5.4673 6.1554 6.1554 6.9568 6.9568 7.2030 7.2030 8.6814 8.6814 8.9677 8.9677 9.6526 9.6526 10.2552 10.2552 k = 0.2749 0.6977-0.0000 ( 3459 PWs) bands (ev): -20.0550 -20.0550 -20.0344 -20.0344 -6.7971 -6.7971 -6.7394 -6.7394 -5.0139 -5.0139 -4.8808 -4.8808 -4.6199 -4.6199 -4.4691 -4.4691 -1.1710 -1.1710 2.6800 2.6800 5.4484 5.4484 6.1546 6.1546 6.9406 6.9406 7.2170 7.2170 8.7012 8.7012 8.9977 8.9977 9.6384 9.6384 10.2461 10.2461 k = 0.2553 0.6977-0.0000 ( 3462 PWs) bands (ev): -20.0559 -20.0559 -20.0335 -20.0335 -6.7977 -6.7977 -6.7393 -6.7393 -5.0127 -5.0127 -4.8841 -4.8841 -4.6205 -4.6205 -4.4677 -4.4677 -1.1692 -1.1692 2.6841 2.6841 5.4313 5.4313 6.1544 6.1544 6.9216 6.9216 7.2321 7.2321 8.7207 8.7207 9.0297 9.0297 9.6203 9.6203 10.2459 10.2459 k = 0.2357 0.6977-0.0000 ( 3458 PWs) bands (ev): -20.0568 -20.0568 -20.0325 -20.0325 -6.7984 -6.7984 -6.7392 -6.7392 -5.0111 -5.0111 -4.8880 -4.8880 -4.6208 -4.6208 -4.4663 -4.4663 -1.1676 -1.1676 2.6873 2.6873 5.4162 5.4162 6.1547 6.1547 6.9012 6.9012 7.2465 7.2465 8.7399 8.7399 9.0628 9.0628 9.5987 9.5987 10.2556 10.2556 k = 0.2160 0.6977-0.0000 ( 3464 PWs) bands (ev): -20.0578 -20.0578 -20.0314 -20.0314 -6.7991 -6.7991 -6.7389 -6.7389 -5.0091 -5.0091 -4.8924 -4.8924 -4.6206 -4.6206 -4.4651 -4.4651 -1.1662 -1.1662 2.6896 2.6896 5.4033 5.4033 6.1554 6.1554 6.8805 6.8805 7.2594 7.2594 8.7583 8.7583 9.0961 9.0961 9.5744 9.5744 10.2757 10.2757 k = 0.1964 0.6977-0.0000 ( 3467 PWs) bands (ev): -20.0587 -20.0587 -20.0304 -20.0304 -6.7997 -6.7997 -6.7387 -6.7387 -5.0067 -5.0067 -4.8974 -4.8974 -4.6202 -4.6202 -4.4641 -4.4641 -1.1649 -1.1649 2.6910 2.6910 5.3924 5.3924 6.1566 6.1566 6.8601 6.8601 7.2703 7.2703 8.7754 8.7754 9.1291 9.1291 9.5485 9.5485 10.3064 10.3064 k = 0.1767 0.6977-0.0000 ( 3462 PWs) bands (ev): -20.0597 -20.0597 -20.0294 -20.0294 -6.8002 -6.8002 -6.7384 -6.7384 -5.0038 -5.0038 -4.9027 -4.9027 -4.6195 -4.6195 -4.4631 -4.4631 -1.1638 -1.1638 2.6918 2.6918 5.3835 5.3835 6.1579 6.1579 6.8406 6.8406 7.2791 7.2791 8.7910 8.7910 9.1613 9.1613 9.5220 9.5220 10.3473 10.3473 k = 0.1571 0.6977-0.0000 ( 3454 PWs) bands (ev): -20.0605 -20.0605 -20.0285 -20.0285 -6.8007 -6.8007 -6.7382 -6.7382 -5.0006 -5.0006 -4.9084 -4.9084 -4.6186 -4.6186 -4.4624 -4.4624 -1.1629 -1.1629 2.6919 2.6919 5.3765 5.3765 6.1595 6.1595 6.8223 6.8223 7.2858 7.2858 8.8045 8.8045 9.1924 9.1924 9.4957 9.4957 10.3980 10.3980 k = 0.1375 0.6977-0.0000 ( 3448 PWs) bands (ev): -20.0613 -20.0613 -20.0277 -20.0277 -6.8010 -6.8010 -6.7380 -6.7380 -4.9970 -4.9970 -4.9144 -4.9144 -4.6176 -4.6176 -4.4618 -4.4618 -1.1620 -1.1620 2.6916 2.6916 5.3710 5.3710 6.1611 6.1611 6.8056 6.8056 7.2907 7.2907 8.8160 8.8160 9.2218 9.2218 9.4707 9.4707 10.4572 10.4572 k = 0.1178 0.6977-0.0000 ( 3446 PWs) bands (ev): -20.0620 -20.0620 -20.0269 -20.0269 -6.8013 -6.8013 -6.7378 -6.7378 -4.9931 -4.9931 -4.9205 -4.9205 -4.6165 -4.6165 -4.4613 -4.4613 -1.1613 -1.1613 2.6910 2.6910 5.3670 5.3670 6.1627 6.1627 6.7906 6.7906 7.2940 7.2940 8.8252 8.8252 9.2491 9.2491 9.4478 9.4478 10.5238 10.5238 k = 0.0982 0.6977-0.0000 ( 3450 PWs) bands (ev): -20.0626 -20.0626 -20.0263 -20.0263 -6.8015 -6.8015 -6.7377 -6.7377 -4.9888 -4.9888 -4.9267 -4.9267 -4.6154 -4.6154 -4.4609 -4.4609 -1.1607 -1.1607 2.6902 2.6902 5.3641 5.3641 6.1642 6.1642 6.7775 6.7775 7.2961 7.2961 8.8324 8.8324 9.2736 9.2736 9.4277 9.4277 10.5962 10.5962 k = 0.0786 0.6977-0.0000 ( 3450 PWs) bands (ev): -20.0631 -20.0631 -20.0258 -20.0258 -6.8017 -6.8017 -6.7376 -6.7376 -4.9844 -4.9844 -4.9329 -4.9329 -4.6144 -4.6144 -4.4607 -4.4607 -1.1603 -1.1603 2.6894 2.6894 5.3621 5.3621 6.1656 6.1656 6.7666 6.7666 7.2974 7.2974 8.8378 8.8378 9.2944 9.2944 9.4111 9.4111 10.6721 10.6721 k = 0.0589 0.6977-0.0000 ( 3450 PWs) bands (ev): -20.0635 -20.0635 -20.0253 -20.0253 -6.8018 -6.8018 -6.7375 -6.7375 -4.9797 -4.9797 -4.9389 -4.9389 -4.6136 -4.6136 -4.4605 -4.4605 -1.1599 -1.1599 2.6886 2.6886 5.3609 5.3609 6.1667 6.1667 6.7580 6.7580 7.2981 7.2981 8.8416 8.8416 9.3107 9.3107 9.3987 9.3987 10.7486 10.7486 k = 0.0393 0.6977-0.0000 ( 3456 PWs) bands (ev): -20.0638 -20.0638 -20.0250 -20.0250 -6.8019 -6.8019 -6.7375 -6.7375 -4.9752 -4.9752 -4.9443 -4.9443 -4.6130 -4.6130 -4.4603 -4.4603 -1.1596 -1.1596 2.6880 2.6880 5.3601 5.3601 6.1675 6.1675 6.7518 6.7518 7.2984 7.2984 8.8441 8.8441 9.3217 9.3217 9.3906 9.3906 10.8197 10.8197 k = 0.0196 0.6977-0.0000 ( 3457 PWs) bands (ev): -20.0640 -20.0640 -20.0249 -20.0249 -6.8019 -6.8019 -6.7375 -6.7375 -4.9714 -4.9714 -4.9487 -4.9487 -4.6126 -4.6126 -4.4603 -4.4603 -1.1595 -1.1595 2.6876 2.6876 5.3597 5.3597 6.1681 6.1681 6.7480 6.7480 7.2985 7.2985 8.8455 8.8455 9.3277 9.3277 9.3866 9.3866 10.8740 10.8740 k = 0.0000 0.6977-0.0000 ( 3454 PWs) bands (ev): -20.0640 -20.0640 -20.0248 -20.0248 -6.8019 -6.8019 -6.7375 -6.7375 -4.9698 -4.9698 -4.9506 -4.9506 -4.6125 -4.6125 -4.4603 -4.4603 -1.1594 -1.1594 2.6875 2.6875 5.3596 5.3596 6.1682 6.1682 6.7467 6.7467 7.2985 7.2985 8.8459 8.8459 9.3295 9.3295 9.3855 9.3855 10.8949 10.8949 k = 0.0000 0.6977-0.0000 ( 3454 PWs) bands (ev): -20.0640 -20.0640 -20.0248 -20.0248 -6.8019 -6.8019 -6.7375 -6.7375 -4.9698 -4.9698 -4.9506 -4.9506 -4.6125 -4.6125 -4.4603 -4.4603 -1.1594 -1.1594 2.6875 2.6875 5.3596 5.3596 6.1682 6.1682 6.7467 6.7467 7.2985 7.2985 8.8459 8.8459 9.3295 9.3295 9.3855 9.3855 10.8949 10.8949 k = 0.0000 0.6977 0.0204 ( 3456 PWs) bands (ev): -20.0640 -20.0640 -20.0248 -20.0248 -6.8020 -6.8020 -6.7375 -6.7375 -4.9712 -4.9712 -4.9490 -4.9490 -4.6131 -4.6131 -4.4606 -4.4606 -1.1586 -1.1586 2.6838 2.6838 5.3615 5.3615 6.1655 6.1655 6.7488 6.7488 7.2968 7.2968 8.8535 8.8535 9.3281 9.3281 9.3813 9.3813 10.8963 10.8963 k = 0.0000 0.6977 0.0409 ( 3450 PWs) bands (ev): -20.0638 -20.0638 -20.0247 -20.0247 -6.8021 -6.8021 -6.7377 -6.7377 -4.9747 -4.9747 -4.9453 -4.9453 -4.6148 -4.6148 -4.4615 -4.4615 -1.1560 -1.1560 2.6730 2.6730 5.3672 5.3672 6.1575 6.1575 6.7548 6.7548 7.2918 7.2918 8.8758 8.8758 9.3228 9.3228 9.3702 9.3702 10.9005 10.9005 k = 0.0000 0.6977 0.0613 ( 3452 PWs) bands (ev): -20.0635 -20.0635 -20.0246 -20.0246 -6.8023 -6.8023 -6.7381 -6.7381 -4.9791 -4.9791 -4.9404 -4.9404 -4.6178 -4.6178 -4.4631 -4.4631 -1.1517 -1.1517 2.6550 2.6550 5.3767 5.3767 6.1447 6.1447 6.7647 6.7647 7.2837 7.2837 8.9120 8.9120 9.3086 9.3086 9.3580 9.3580 10.9074 10.9074 k = 0.0000 0.6977 0.0817 ( 3458 PWs) bands (ev): -20.0631 -20.0631 -20.0244 -20.0244 -6.8025 -6.8025 -6.7385 -6.7385 -4.9837 -4.9837 -4.9351 -4.9351 -4.6218 -4.6218 -4.4652 -4.4652 -1.1457 -1.1457 2.6301 2.6301 5.3899 5.3899 6.1278 6.1278 6.7781 6.7781 7.2729 7.2729 8.9605 8.9605 9.2809 9.2809 9.3511 9.3511 10.9170 10.9170 k = 0.0000 0.6977 0.1022 ( 3462 PWs) bands (ev): -20.0626 -20.0626 -20.0242 -20.0242 -6.8028 -6.8028 -6.7392 -6.7392 -4.9885 -4.9885 -4.9294 -4.9294 -4.6269 -4.6269 -4.4680 -4.4680 -1.1380 -1.1380 2.5983 2.5983 5.4066 5.4066 6.1076 6.1076 6.7943 6.7943 7.2600 7.2600 9.0187 9.0187 9.2419 9.2419 9.3494 9.3494 10.9291 10.9291 k = 0.0000 0.6977 0.1226 ( 3458 PWs) bands (ev): -20.0619 -20.0619 -20.0239 -20.0239 -6.8032 -6.8032 -6.7399 -6.7399 -4.9932 -4.9932 -4.9236 -4.9236 -4.6331 -4.6331 -4.4713 -4.4713 -1.1285 -1.1285 2.5599 2.5599 5.4266 5.4266 6.0853 6.0853 6.8123 6.8123 7.2462 7.2462 9.0818 9.0818 9.1963 9.1963 9.3529 9.3529 10.9434 10.9434 k = 0.0000 0.6977 0.1430 ( 3458 PWs) bands (ev): -20.0612 -20.0612 -20.0236 -20.0236 -6.8037 -6.8037 -6.7409 -6.7409 -4.9979 -4.9979 -4.9176 -4.9176 -4.6402 -4.6402 -4.4752 -4.4752 -1.1173 -1.1173 2.5153 2.5153 5.4498 5.4498 6.0618 6.0618 6.8308 6.8308 7.2327 7.2327 9.1246 9.1246 9.1644 9.1644 9.3658 9.3658 10.9591 10.9591 k = 0.0000 0.6977 0.1635 ( 3464 PWs) bands (ev): -20.0603 -20.0603 -20.0233 -20.0233 -6.8042 -6.8042 -6.7420 -6.7420 -5.0024 -5.0024 -4.9115 -4.9115 -4.6482 -4.6482 -4.4795 -4.4795 -1.1044 -1.1044 2.4647 2.4647 5.4759 5.4759 6.0382 6.0382 6.8475 6.8475 7.2217 7.2217 9.0804 9.0804 9.2022 9.2022 9.3982 9.3982 10.9744 10.9744 k = 0.0000 0.6977 0.1839 ( 3474 PWs) bands (ev): -20.0594 -20.0594 -20.0229 -20.0229 -6.8049 -6.8049 -6.7432 -6.7432 -5.0068 -5.0068 -4.9052 -4.9052 -4.6570 -4.6570 -4.4843 -4.4843 -1.0897 -1.0897 2.4085 2.4085 5.5043 5.5043 6.0154 6.0154 6.8596 6.8596 7.2160 7.2160 9.0227 9.0227 9.2272 9.2272 9.4583 9.4583 10.9873 10.9873 k = 0.0000 0.6977 0.2043 ( 3480 PWs) bands (ev): -20.0583 -20.0583 -20.0225 -20.0225 -6.8056 -6.8056 -6.7446 -6.7446 -5.0111 -5.0111 -4.8989 -4.8989 -4.6666 -4.6666 -4.4896 -4.4896 -1.0732 -1.0732 2.3471 2.3471 5.5346 5.5346 5.9945 5.9945 6.8640 6.8640 7.2185 7.2185 8.9628 8.9628 9.2336 9.2336 9.5396 9.5396 10.9975 10.9975 k = 0.0000 0.6977 0.2248 ( 3478 PWs) bands (ev): -20.0572 -20.0572 -20.0221 -20.0221 -6.8063 -6.8063 -6.7462 -6.7462 -5.0152 -5.0152 -4.8926 -4.8926 -4.6768 -4.6768 -4.4953 -4.4953 -1.0549 -1.0549 2.2809 2.2809 5.5659 5.5659 5.9766 5.9766 6.8585 6.8585 7.2312 7.2312 8.9023 8.9023 9.2295 9.2295 9.6315 9.6315 11.0066 11.0066 k = 0.0000 0.6977 0.2452 ( 3480 PWs) bands (ev): -20.0560 -20.0560 -20.0216 -20.0216 -6.8072 -6.8072 -6.7480 -6.7480 -5.0190 -5.0190 -4.8861 -4.8861 -4.6876 -4.6876 -4.5012 -4.5012 -1.0348 -1.0348 2.2104 2.2104 5.5973 5.5973 5.9630 5.9630 6.8427 6.8427 7.2543 7.2543 8.8422 8.8422 9.2196 9.2196 9.7275 9.7275 11.0162 11.0162 k = 0.0000 0.6977 0.2656 ( 3478 PWs) bands (ev): -20.0547 -20.0547 -20.0212 -20.0212 -6.8081 -6.8081 -6.7499 -6.7499 -5.0227 -5.0227 -4.8797 -4.8797 -4.6988 -4.6988 -4.5076 -4.5076 -1.0129 -1.0129 2.1361 2.1361 5.6272 5.6272 5.9551 5.9551 6.8179 6.8179 7.2860 7.2860 8.7834 8.7834 9.2059 9.2059 9.8239 9.8239 11.0273 11.0273 k = 0.0000 0.6977 0.2861 ( 3478 PWs) bands (ev): -20.0533 -20.0533 -20.0207 -20.0207 -6.8090 -6.8090 -6.7520 -6.7520 -5.0260 -5.0260 -4.8733 -4.8733 -4.7104 -4.7104 -4.5141 -4.5141 -0.9891 -0.9891 2.0583 2.0583 5.6539 5.6539 5.9548 5.9548 6.7862 6.7862 7.3239 7.3239 8.7266 8.7266 9.1895 9.1895 9.9182 9.9182 11.0404 11.0404 k = 0.0000 0.6977 0.3065 ( 3474 PWs) bands (ev): -20.0519 -20.0519 -20.0202 -20.0202 -6.8100 -6.8100 -6.7543 -6.7543 -5.0291 -5.0291 -4.8669 -4.8669 -4.7221 -4.7221 -4.5209 -4.5209 -0.9635 -0.9635 1.9775 1.9775 5.6756 5.6756 5.9637 5.9637 6.7493 6.7493 7.3655 7.3655 8.6728 8.6728 9.1711 9.1711 10.0088 10.0088 11.0556 11.0556 k = 0.0000 0.6977 0.3269 ( 3478 PWs) bands (ev): -20.0504 -20.0504 -20.0197 -20.0197 -6.8111 -6.8111 -6.7567 -6.7567 -5.0319 -5.0319 -4.8607 -4.8607 -4.7340 -4.7340 -4.5279 -4.5279 -0.9359 -0.9359 1.8942 1.8942 5.6910 5.6910 5.9829 5.9829 6.7088 6.7088 7.4085 7.4085 8.6229 8.6229 9.1512 9.1512 10.0944 10.0944 11.0731 11.0731 k = 0.0000 0.6977 0.3474 ( 3476 PWs) bands (ev): -20.0489 -20.0489 -20.0193 -20.0193 -6.8122 -6.8122 -6.7594 -6.7594 -5.0343 -5.0343 -4.8547 -4.8547 -4.7456 -4.7456 -4.5351 -4.5351 -0.9065 -0.9065 1.8088 1.8088 5.7006 5.7006 6.0117 6.0117 6.6657 6.6657 7.4507 7.4507 8.5779 8.5779 9.1303 9.1303 10.1741 10.1741 11.0929 11.0929 k = 0.0000 0.6977 0.3678 ( 3472 PWs) bands (ev): -20.0473 -20.0473 -20.0188 -20.0188 -6.8133 -6.8133 -6.7621 -6.7621 -5.0364 -5.0364 -4.8493 -4.8493 -4.7569 -4.7569 -4.5424 -4.5424 -0.8752 -0.8752 1.7217 1.7217 5.7056 5.7056 6.0487 6.0487 6.6209 6.6209 7.4902 7.4902 8.5390 8.5390 9.1088 9.1088 10.2476 10.2476 11.1151 11.1151 k = 0.0000 0.6977 0.3882 ( 3468 PWs) bands (ev): -20.0457 -20.0457 -20.0184 -20.0184 -6.8145 -6.8145 -6.7650 -6.7650 -5.0381 -5.0381 -4.8447 -4.8447 -4.7673 -4.7673 -4.5498 -4.5498 -0.8418 -0.8418 1.6332 1.6332 5.7078 5.7078 6.0917 6.0917 6.5751 6.5751 7.5248 7.5248 8.5074 8.5074 9.0871 9.0871 10.3149 10.3149 11.1396 11.1396 k = 0.0000 0.6977 0.4087 ( 3468 PWs) bands (ev): -20.0441 -20.0441 -20.0180 -20.0180 -6.8156 -6.8156 -6.7681 -6.7681 -5.0394 -5.0394 -4.8417 -4.8417 -4.7760 -4.7760 -4.5573 -4.5573 -0.8066 -0.8066 1.5437 1.5437 5.7085 5.7085 6.1392 6.1392 6.5288 6.5288 7.5525 7.5525 8.4845 8.4845 9.0654 9.0654 10.3762 10.3762 11.1663 11.1663 k = 0.0000 0.6977 0.4291 ( 3472 PWs) bands (ev): -20.0424 -20.0424 -20.0177 -20.0177 -6.8168 -6.8168 -6.7712 -6.7712 -5.0403 -5.0403 -4.8412 -4.8412 -4.7821 -4.7821 -4.5648 -4.5648 -0.7693 -0.7693 1.4536 1.4536 5.7088 5.7088 6.1894 6.1894 6.4828 6.4828 7.5717 7.5717 8.4712 8.4712 9.0440 9.0440 10.4318 10.4318 11.1951 11.1951 k = 0.0000 0.6977 0.4495 ( 3472 PWs) bands (ev): -20.0408 -20.0408 -20.0173 -20.0173 -6.8179 -6.8179 -6.7745 -6.7745 -5.0407 -5.0407 -4.8441 -4.8441 -4.7847 -4.7847 -4.5724 -4.5724 -0.7300 -0.7300 1.3632 1.3632 5.7094 5.7094 6.2411 6.2411 6.4377 6.4377 7.5813 7.5813 8.4679 8.4679 9.0233 9.0233 10.4826 10.4826 11.2258 11.2258 k = 0.0000 0.6977 0.4700 ( 3482 PWs) bands (ev): -20.0392 -20.0392 -20.0171 -20.0171 -6.8189 -6.8189 -6.7778 -6.7778 -5.0406 -5.0406 -4.8504 -4.8504 -4.7837 -4.7837 -4.5800 -4.5800 -0.6887 -0.6887 1.2727 1.2727 5.7106 5.7106 6.2911 6.2911 6.3964 6.3964 7.5811 7.5811 8.4742 8.4742 9.0035 9.0035 10.5292 10.5292 11.2581 11.2581 k = 0.0000 0.6977 0.4904 ( 3480 PWs) bands (ev): -20.0375 -20.0375 -20.0168 -20.0168 -6.8199 -6.8199 -6.7812 -6.7812 -5.0401 -5.0401 -4.8589 -4.8589 -4.7802 -4.7802 -4.5876 -4.5876 -0.6453 -0.6453 1.1824 1.1824 5.7129 5.7129 6.3173 6.3173 6.3806 6.3806 7.5714 7.5714 8.4892 8.4892 8.9846 8.9846 10.5723 10.5723 11.2919 11.2919 k = 0.0000 0.6977 0.5108 ( 3484 PWs) bands (ev): -20.0359 -20.0359 -20.0167 -20.0167 -6.8208 -6.8208 -6.7846 -6.7846 -5.0390 -5.0390 -4.8687 -4.8687 -4.7751 -4.7751 -4.5953 -4.5953 -0.5999 -0.5999 1.0926 1.0926 5.7163 5.7163 6.2889 6.2889 6.4210 6.4210 7.5534 7.5534 8.5111 8.5111 8.9669 8.9669 10.6129 10.6129 11.3266 11.3266 k = 0.0000 0.6977 0.5313 ( 3482 PWs) bands (ev): -20.0344 -20.0344 -20.0166 -20.0166 -6.8215 -6.8215 -6.7880 -6.7880 -5.0374 -5.0374 -4.8792 -4.8792 -4.7690 -4.7690 -4.6029 -4.6029 -0.5524 -0.5524 1.0034 1.0034 5.7211 5.7211 6.2488 6.2488 6.4745 6.4745 7.5285 7.5285 8.5379 8.5379 8.9503 8.9503 10.6516 10.6516 11.3621 11.3621 k = 0.0000 0.6977 0.5517 ( 3476 PWs) bands (ev): -20.0328 -20.0328 -20.0165 -20.0165 -6.8222 -6.8222 -6.7913 -6.7913 -5.0353 -5.0353 -4.8900 -4.8900 -4.7624 -4.7624 -4.6105 -4.6105 -0.5027 -0.5027 0.9151 0.9151 5.7273 5.7273 6.2079 6.2079 6.5300 6.5300 7.4982 7.4982 8.5677 8.5677 8.9350 8.9350 10.6892 10.6892 11.3978 11.3978 k = 0.0000 0.6977 0.5721 ( 3476 PWs) bands (ev): -20.0313 -20.0313 -20.0166 -20.0166 -6.8227 -6.8227 -6.7946 -6.7946 -5.0326 -5.0326 -4.9007 -4.9007 -4.7554 -4.7554 -4.6182 -4.6182 -0.4510 -0.4510 0.8278 0.8278 5.7350 5.7350 6.1678 6.1678 6.5859 6.5859 7.4636 7.4636 8.5990 8.5990 8.9208 8.9208 10.7263 10.7263 11.4332 11.4332 k = 0.0000 0.6977 0.5926 ( 3478 PWs) bands (ev): -20.0299 -20.0299 -20.0167 -20.0167 -6.8230 -6.8230 -6.7978 -6.7978 -5.0295 -5.0295 -4.9114 -4.9114 -4.7482 -4.7482 -4.6258 -4.6258 -0.3972 -0.3972 0.7417 0.7417 5.7443 5.7443 6.1290 6.1290 6.6416 6.6416 7.4257 7.4257 8.6304 8.6304 8.9077 8.9077 10.7634 10.7634 11.4678 11.4678 k = 0.0000 0.6977 0.6130 ( 3474 PWs) bands (ev): -20.0285 -20.0285 -20.0169 -20.0169 -6.8231 -6.8231 -6.8009 -6.8009 -5.0257 -5.0257 -4.9218 -4.9218 -4.7408 -4.7408 -4.6335 -4.6335 -0.3412 -0.3412 0.6570 0.6570 5.7552 5.7552 6.0917 6.0917 6.6969 6.6969 7.3853 7.3853 8.6609 8.6609 8.8956 8.8956 10.8011 10.8011 11.4943 11.4943 k = 0.0000 0.6977 0.6334 ( 3480 PWs) bands (ev): -20.0271 -20.0271 -20.0172 -20.0172 -6.8231 -6.8231 -6.8039 -6.8039 -5.0215 -5.0215 -4.9320 -4.9320 -4.7333 -4.7333 -4.6412 -4.6412 -0.2831 -0.2831 0.5736 0.5736 5.7677 5.7677 6.0560 6.0560 6.7516 6.7516 7.3429 7.3429 8.6897 8.6897 8.8842 8.8842 10.8397 10.8397 11.4455 11.4455 k = 0.0000 0.6977 0.6539 ( 3474 PWs) bands (ev): -20.0258 -20.0258 -20.0175 -20.0175 -6.8228 -6.8228 -6.8067 -6.8067 -5.0167 -5.0167 -4.9418 -4.9418 -4.7257 -4.7257 -4.6488 -4.6488 -0.2228 -0.2228 0.4919 0.4919 5.7819 5.7819 6.0221 6.0221 6.8056 6.8056 7.2991 7.2991 8.7163 8.7163 8.8732 8.8732 10.8797 10.8797 11.3866 11.3866 k = 0.0000 0.6977 0.6743 ( 3472 PWs) bands (ev): -20.0246 -20.0246 -20.0180 -20.0180 -6.8223 -6.8223 -6.8093 -6.8093 -5.0114 -5.0114 -4.9513 -4.9513 -4.7181 -4.7181 -4.6565 -4.6565 -0.1605 -0.1605 0.4118 0.4118 5.7978 5.7978 5.9898 5.9898 6.8589 6.8589 7.2539 7.2539 8.7406 8.7406 8.8625 8.8625 10.9213 10.9213 11.3274 11.3274 k = 0.0000 0.6977 0.6947 ( 3470 PWs) bands (ev): -20.0235 -20.0235 -20.0185 -20.0185 -6.8215 -6.8215 -6.8118 -6.8118 -5.0056 -5.0056 -4.9604 -4.9604 -4.7104 -4.7104 -4.6642 -4.6642 -0.0960 -0.0960 0.3335 0.3335 5.8154 5.8154 5.9594 5.9594 6.9113 6.9113 7.2077 7.2077 8.7624 8.7624 8.8516 8.8516 10.9646 10.9646 11.2694 11.2694 k = 0.0000 0.6977 0.7152 ( 3468 PWs) bands (ev): -20.0225 -20.0225 -20.0191 -20.0191 -6.8205 -6.8205 -6.8140 -6.8140 -4.9992 -4.9992 -4.9691 -4.9691 -4.7027 -4.7027 -4.6719 -4.6719 -0.0295 -0.0295 0.2570 0.2570 5.8349 5.8349 5.9308 5.9308 6.9628 6.9628 7.1605 7.1605 8.7818 8.7818 8.8401 8.8401 11.0100 11.0100 11.2132 11.2132 k = 0.0000 0.6977 0.7356 ( 3468 PWs) bands (ev): -20.0215 -20.0215 -20.0198 -20.0198 -6.8192 -6.8192 -6.8160 -6.8160 -4.9924 -4.9924 -4.9773 -4.9773 -4.6950 -4.6950 -4.6796 -4.6796 0.0391 0.0391 0.1824 0.1824 5.8561 5.8561 5.9041 5.9041 7.0135 7.0135 7.1123 7.1123 8.7990 8.7990 8.8278 8.8278 11.0575 11.0575 11.1591 11.1591 k = 0.0000 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8177 -6.8177 -6.8177 -6.8177 -4.9851 -4.9851 -4.9851 -4.9851 -4.6873 -4.6873 -4.6873 -4.6873 0.1098 0.1098 0.1098 0.1098 5.8792 5.8792 5.8792 5.8792 7.0634 7.0634 7.0634 7.0634 8.8142 8.8142 8.8142 8.8142 11.1072 11.1072 11.1072 11.1072 k = 0.0000 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8177 -6.8177 -6.8177 -6.8177 -4.9851 -4.9851 -4.9851 -4.9851 -4.6873 -4.6873 -4.6873 -4.6873 0.1098 0.1098 0.1098 0.1098 5.8792 5.8792 5.8792 5.8792 7.0634 7.0634 7.0634 7.0634 8.8142 8.8142 8.8142 8.8142 11.1072 11.1072 11.1072 11.1072 k = 0.0196 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8180 -6.8180 -6.8175 -6.8175 -4.9937 -4.9937 -4.9762 -4.9762 -4.6970 -4.6970 -4.6778 -4.6778 0.1078 0.1078 0.1123 0.1123 5.8738 5.8738 5.8811 5.8811 7.0639 7.0639 7.0661 7.0661 8.8143 8.8143 8.8151 8.8151 11.1057 11.1057 11.1093 11.1093 k = 0.0393 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8183 -6.8183 -6.8174 -6.8174 -5.0021 -5.0021 -4.9671 -4.9671 -4.7068 -4.7068 -4.6686 -4.6686 0.1065 0.1065 0.1154 0.1154 5.8651 5.8651 5.8795 5.8795 7.0679 7.0679 7.0721 7.0721 8.8153 8.8153 8.8170 8.8170 11.1047 11.1047 11.1118 11.1118 k = 0.0589 0.6977 0.7560 ( 3470 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8186 -6.8186 -6.8173 -6.8173 -5.0101 -5.0101 -4.9578 -4.9578 -4.7167 -4.7167 -4.6597 -4.6597 0.1058 0.1058 0.1191 0.1191 5.8533 5.8533 5.8745 5.8745 7.0749 7.0749 7.0810 7.0810 8.8172 8.8172 8.8198 8.8198 11.1035 11.1035 11.1140 11.1140 k = 0.0786 0.6977 0.7560 ( 3478 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8190 -6.8190 -6.8172 -6.8172 -5.0177 -5.0177 -4.9484 -4.9484 -4.7267 -4.7267 -4.6511 -4.6511 0.1057 0.1057 0.1232 0.1232 5.8390 5.8390 5.8665 5.8665 7.0847 7.0847 7.0924 7.0924 8.8200 8.8200 8.8234 8.8234 11.1012 11.1012 11.1146 11.1146 k = 0.0982 0.6977 0.7560 ( 3478 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8193 -6.8193 -6.8172 -6.8172 -5.0250 -5.0250 -4.9390 -4.9390 -4.7366 -4.7366 -4.6429 -4.6429 0.1062 0.1062 0.1278 0.1278 5.8225 5.8225 5.8557 5.8557 7.0969 7.0969 7.1057 7.1057 8.8236 8.8236 8.8278 8.8278 11.0960 11.0960 11.1118 11.1118 k = 0.1178 0.6977 0.7560 ( 3482 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8197 -6.8197 -6.8172 -6.8172 -5.0317 -5.0317 -4.9297 -4.9297 -4.7464 -4.7464 -4.6352 -4.6352 0.1072 0.1072 0.1327 0.1327 5.8044 5.8044 5.8428 5.8428 7.1108 7.1108 7.1204 7.1204 8.8278 8.8278 8.8329 8.8329 11.0856 11.0856 11.1030 11.1030 k = 0.1375 0.6977 0.7560 ( 3482 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8201 -6.8201 -6.8173 -6.8173 -5.0380 -5.0380 -4.9205 -4.9205 -4.7560 -4.7560 -4.6280 -4.6280 0.1088 0.1088 0.1379 0.1379 5.7853 5.7853 5.8282 5.8282 7.1259 7.1259 7.1360 7.1360 8.8325 8.8325 8.8385 8.8385 11.0676 11.0676 11.0858 11.0858 k = 0.1571 0.6977 0.7560 ( 3482 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8205 -6.8205 -6.8174 -6.8174 -5.0437 -5.0437 -4.9115 -4.9115 -4.7652 -4.7652 -4.6212 -4.6212 0.1108 0.1108 0.1433 0.1433 5.7657 5.7657 5.8124 5.8124 7.1415 7.1415 7.1518 7.1518 8.8376 8.8376 8.8444 8.8444 11.0403 11.0403 11.0587 11.0587 k = 0.1767 0.6977 0.7560 ( 3478 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8209 -6.8209 -6.8176 -6.8176 -5.0489 -5.0489 -4.9029 -4.9029 -4.7740 -4.7740 -4.6151 -4.6151 0.1133 0.1133 0.1488 0.1488 5.7461 5.7461 5.7960 5.7960 7.1570 7.1570 7.1672 7.1672 8.8429 8.8429 8.8504 8.8504 11.0042 11.0042 11.0224 11.0224 k = 0.1964 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8213 -6.8213 -6.8177 -6.8177 -5.0535 -5.0535 -4.8949 -4.8949 -4.7821 -4.7821 -4.6094 -4.6094 0.1161 0.1161 0.1544 0.1544 5.7270 5.7270 5.7795 5.7795 7.1719 7.1719 7.1817 7.1817 8.8480 8.8480 8.8561 8.8561 10.9618 10.9618 10.9796 10.9796 k = 0.2160 0.6977 0.7560 ( 3468 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8216 -6.8216 -6.8179 -6.8179 -5.0576 -5.0576 -4.8877 -4.8877 -4.7892 -4.7892 -4.6044 -4.6044 0.1192 0.1192 0.1599 0.1599 5.7088 5.7088 5.7633 5.7633 7.1855 7.1855 7.1949 7.1949 8.8527 8.8527 8.8614 8.8614 10.9163 10.9163 10.9335 10.9335 k = 0.2357 0.6977 0.7560 ( 3474 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8219 -6.8219 -6.8181 -6.8181 -5.0610 -5.0610 -4.8819 -4.8819 -4.7951 -4.7951 -4.6001 -4.6001 0.1225 0.1225 0.1652 0.1652 5.6921 5.6921 5.7478 5.7478 7.1974 7.1974 7.2064 7.2064 8.8567 8.8567 8.8657 8.8657 10.8707 10.8707 10.8872 10.8872 k = 0.2553 0.6977 0.7560 ( 3476 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8222 -6.8222 -6.8184 -6.8184 -5.0638 -5.0638 -4.8777 -4.8777 -4.7990 -4.7990 -4.5963 -4.5963 0.1259 0.1259 0.1703 0.1703 5.6771 5.6771 5.7336 5.7336 7.2073 7.2073 7.2157 7.2157 8.8596 8.8596 8.8687 8.8687 10.8275 10.8275 10.8431 10.8431 k = 0.2749 0.6977 0.7560 ( 3474 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8224 -6.8224 -6.8186 -6.8186 -5.0660 -5.0660 -4.8757 -4.8757 -4.8008 -4.8008 -4.5933 -4.5933 0.1294 0.1294 0.1750 0.1750 5.6642 5.6642 5.7208 5.7208 7.2147 7.2147 7.2227 7.2227 8.8610 8.8610 8.8701 8.8701 10.7885 10.7885 10.8032 10.8032 k = 0.2946 0.6977 0.7560 ( 3486 PWs) bands (ev): -20.0209 -20.0209 -20.0208 -20.0208 -6.8225 -6.8225 -6.8188 -6.8188 -5.0675 -5.0675 -4.8761 -4.8761 -4.8001 -4.8001 -4.5909 -4.5909 0.1329 0.1329 0.1793 0.1793 5.6536 5.6536 5.7098 5.7098 7.2196 7.2196 7.2271 7.2271 8.8606 8.8606 8.8693 8.8693 10.7551 10.7551 10.7688 10.7688 k = 0.2946 0.6977 0.7560 ( 3486 PWs) bands (ev): -20.0209 -20.0209 -20.0208 -20.0208 -6.8225 -6.8225 -6.8188 -6.8188 -5.0675 -5.0675 -4.8761 -4.8761 -4.8001 -4.8001 -4.5909 -4.5909 0.1329 0.1329 0.1793 0.1793 5.6536 5.6536 5.7098 5.7098 7.2196 7.2196 7.2271 7.2271 8.8606 8.8606 8.8693 8.8693 10.7551 10.7551 10.7688 10.7688 k = 0.2866 0.6788 0.7560 ( 3482 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8222 -6.8222 -6.8182 -6.8182 -5.0640 -5.0640 -4.8729 -4.8729 -4.8041 -4.8041 -4.5965 -4.5965 0.1240 0.1240 0.1686 0.1686 5.6788 5.6788 5.7369 5.7369 7.2103 7.2103 7.2189 7.2189 8.8629 8.8629 8.8732 8.8732 10.8295 10.8295 10.8468 10.8468 k = 0.2786 0.6600 0.7560 ( 3484 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8219 -6.8219 -6.8176 -6.8176 -5.0602 -5.0602 -4.8716 -4.8716 -4.8059 -4.8059 -4.6023 -4.6023 0.1158 0.1158 0.1583 0.1583 5.7043 5.7043 5.7643 5.7643 7.2012 7.2012 7.2109 7.2109 8.8620 8.8620 8.8741 8.8741 10.8843 10.8843 10.9075 10.9075 k = 0.2707 0.6411 0.7560 ( 3476 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8215 -6.8215 -6.8170 -6.8170 -5.0560 -5.0560 -4.8723 -4.8723 -4.8054 -4.8054 -4.6082 -4.6082 0.1082 0.1082 0.1486 0.1486 5.7297 5.7297 5.7917 5.7917 7.1923 7.1923 7.2031 7.2031 8.8574 8.8574 8.8719 8.8719 10.9073 10.9073 10.9383 10.9383 k = 0.2627 0.6223 0.7560 ( 3472 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8210 -6.8210 -6.8163 -6.8163 -5.0515 -5.0515 -4.8749 -4.8749 -4.8028 -4.8028 -4.6142 -4.6142 0.1015 0.1015 0.1396 0.1396 5.7548 5.7548 5.8188 5.8188 7.1835 7.1835 7.1956 7.1956 8.8490 8.8490 8.8662 8.8662 10.8916 10.8916 10.9289 10.9289 k = 0.2548 0.6034 0.7560 ( 3480 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8205 -6.8205 -6.8155 -6.8155 -5.0467 -5.0467 -4.8787 -4.8787 -4.7985 -4.7985 -4.6203 -4.6203 0.0956 0.0956 0.1313 0.1313 5.7793 5.7793 5.8454 5.8454 7.1749 7.1749 7.1882 7.1882 8.8368 8.8368 8.8570 8.8570 10.8448 10.8448 10.8842 10.8842 k = 0.2468 0.5845 0.7560 ( 3476 PWs) bands (ev): -20.0206 -20.0206 -20.0206 -20.0206 -6.8199 -6.8199 -6.8148 -6.8148 -5.0416 -5.0416 -4.8834 -4.8834 -4.7932 -4.7932 -4.6264 -4.6264 0.0906 0.0906 0.1237 0.1237 5.8029 5.8029 5.8711 5.8711 7.1663 7.1663 7.1808 7.1808 8.8208 8.8208 8.8445 8.8445 10.7809 10.7809 10.8190 10.8190 k = 0.2388 0.5657 0.7560 ( 3480 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8193 -6.8193 -6.8139 -6.8139 -5.0362 -5.0362 -4.8885 -4.8885 -4.7872 -4.7872 -4.6326 -4.6326 0.0865 0.0865 0.1171 0.1171 5.8255 5.8255 5.8956 5.8956 7.1575 7.1575 7.1732 7.1732 8.8014 8.8014 8.8288 8.8288 10.7099 10.7099 10.7452 10.7452 k = 0.2309 0.5468 0.7560 ( 3480 PWs) bands (ev): -20.0207 -20.0207 -20.0207 -20.0207 -6.8186 -6.8186 -6.8130 -6.8130 -5.0305 -5.0305 -4.8938 -4.8938 -4.7808 -4.7808 -4.6389 -4.6389 0.0834 0.0834 0.1113 0.1113 5.8468 5.8468 5.9187 5.9187 7.1485 7.1485 7.1651 7.1651 8.7788 8.7788 8.8101 8.8101 10.6379 10.6379 10.6697 10.6697 k = 0.2229 0.5280 0.7560 ( 3484 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8178 -6.8178 -6.8121 -6.8121 -5.0247 -5.0247 -4.8990 -4.8990 -4.7742 -4.7742 -4.6451 -4.6451 0.0813 0.0813 0.1066 0.1066 5.8665 5.8665 5.9400 5.9400 7.1389 7.1389 7.1565 7.1565 8.7535 8.7535 8.7888 8.7888 10.5684 10.5684 10.5964 10.5964 k = 0.2150 0.5091 0.7560 ( 3476 PWs) bands (ev): -20.0208 -20.0208 -20.0208 -20.0208 -6.8170 -6.8170 -6.8111 -6.8111 -5.0186 -5.0186 -4.9042 -4.9042 -4.7676 -4.7676 -4.6513 -4.6513 0.0801 0.0801 0.1028 0.1028 5.8845 5.8845 5.9593 5.9593 7.1287 7.1287 7.1469 7.1469 8.7260 8.7260 8.7652 8.7652 10.5035 10.5035 10.5280 10.5280 k = 0.2070 0.4903 0.7560 ( 3474 PWs) bands (ev): -20.0209 -20.0209 -20.0209 -20.0209 -6.8161 -6.8161 -6.8101 -6.8101 -5.0123 -5.0123 -4.9091 -4.9091 -4.7610 -4.7610 -4.6575 -4.6575 0.0800 0.0800 0.1000 0.1000 5.9007 5.9007 5.9765 5.9765 7.1176 7.1176 7.1361 7.1361 8.6966 8.6966 8.7397 8.7397 10.4448 10.4448 10.4660 10.4660 k = 0.1990 0.4714 0.7560 ( 3478 PWs) bands (ev): -20.0210 -20.0210 -20.0210 -20.0210 -6.8151 -6.8151 -6.8090 -6.8090 -5.0059 -5.0059 -4.9137 -4.9137 -4.7545 -4.7545 -4.6637 -4.6637 0.0809 0.0809 0.0982 0.0982 5.9148 5.9148 5.9911 5.9911 7.1053 7.1053 7.1241 7.1241 8.6659 8.6659 8.7125 8.7125 10.3933 10.3933 10.4116 10.4116 k = 0.1911 0.4526 0.7560 ( 3486 PWs) bands (ev): -20.0211 -20.0211 -20.0211 -20.0211 -6.8141 -6.8141 -6.8079 -6.8079 -4.9994 -4.9994 -4.9180 -4.9180 -4.7483 -4.7483 -4.6698 -4.6698 0.0827 0.0827 0.0975 0.0975 5.9267 5.9267 6.0032 6.0032 7.0918 7.0918 7.1104 7.1104 8.6345 8.6345 8.6840 8.6840 10.3497 10.3497 10.3657 10.3657 k = 0.1831 0.4337 0.7560 ( 3486 PWs) bands (ev): -20.0213 -20.0213 -20.0213 -20.0213 -6.8130 -6.8130 -6.8068 -6.8068 -4.9928 -4.9928 -4.9220 -4.9220 -4.7423 -4.7423 -4.6757 -4.6757 0.0854 0.0854 0.0977 0.0977 5.9365 5.9365 6.0126 6.0126 7.0769 7.0769 7.0951 7.0951 8.6027 8.6027 8.6547 8.6547 10.3146 10.3146 10.3288 10.3288 k = 0.1751 0.4148 0.7560 ( 3486 PWs) bands (ev): -20.0214 -20.0214 -20.0214 -20.0214 -6.8119 -6.8119 -6.8057 -6.8057 -4.9861 -4.9861 -4.9256 -4.9256 -4.7365 -4.7365 -4.6816 -4.6816 0.0890 0.0890 0.0989 0.0989 5.9440 5.9440 6.0192 6.0192 7.0606 7.0606 7.0780 7.0780 8.5712 8.5712 8.6250 8.6250 10.2882 10.2882 10.3013 10.3013 k = 0.1672 0.3960 0.7560 ( 3486 PWs) bands (ev): -20.0216 -20.0216 -20.0216 -20.0216 -6.8108 -6.8108 -6.8046 -6.8046 -4.9794 -4.9794 -4.9289 -4.9289 -4.7311 -4.7311 -4.6873 -4.6873 0.0934 0.0934 0.1010 0.1010 5.9493 5.9493 6.0230 6.0230 7.0426 7.0426 7.0590 7.0590 8.5403 8.5403 8.5952 8.5952 10.2707 10.2707 10.2832 10.2832 k = 0.1592 0.3771 0.7560 ( 3478 PWs) bands (ev): -20.0217 -20.0217 -20.0217 -20.0217 -6.8096 -6.8096 -6.8034 -6.8034 -4.9728 -4.9728 -4.9317 -4.9317 -4.7261 -4.7261 -4.6929 -4.6929 0.0986 0.0986 0.1040 0.1040 5.9524 5.9524 6.0240 6.0240 7.0231 7.0231 7.0382 7.0382 8.5105 8.5105 8.5659 8.5659 10.2620 10.2620 10.2745 10.2745 k = 0.1513 0.3583 0.7560 ( 3466 PWs) bands (ev): -20.0219 -20.0219 -20.0219 -20.0219 -6.8084 -6.8084 -6.8023 -6.8023 -4.9662 -4.9662 -4.9342 -4.9342 -4.7214 -4.7214 -4.6982 -4.6982 0.1044 0.1044 0.1078 0.1078 5.9534 5.9534 6.0223 6.0223 7.0021 7.0021 7.0156 7.0156 8.4823 8.4823 8.5374 8.5374 10.2620 10.2620 10.2749 10.2749 k = 0.1433 0.3394 0.7560 ( 3470 PWs) bands (ev): -20.0221 -20.0221 -20.0221 -20.0221 -6.8071 -6.8071 -6.8012 -6.8012 -4.9598 -4.9598 -4.9363 -4.9363 -4.7172 -4.7172 -4.7032 -4.7032 0.1108 0.1108 0.1124 0.1124 5.9524 5.9524 6.0182 6.0182 6.9796 6.9796 6.9914 6.9914 8.4560 8.4560 8.5101 8.5101 10.2702 10.2702 10.2839 10.2839 k = 0.1353 0.3206 0.7560 ( 3470 PWs) bands (ev): -20.0223 -20.0223 -20.0223 -20.0223 -6.8059 -6.8059 -6.8001 -6.8001 -4.9535 -4.9535 -4.9380 -4.9380 -4.7134 -4.7134 -4.7080 -4.7080 0.1176 0.1176 0.1177 0.1177 5.9496 5.9496 6.0118 6.0118 6.9557 6.9557 6.9657 6.9657 8.4320 8.4320 8.4844 8.4844 10.2862 10.2862 10.3011 10.3011 k = 0.1274 0.3017 0.7560 ( 3472 PWs) bands (ev): -20.0224 -20.0224 -20.0224 -20.0224 -6.8046 -6.8046 -6.7990 -6.7990 -4.9475 -4.9475 -4.9393 -4.9393 -4.7124 -4.7124 -4.7100 -4.7100 0.1233 0.1233 0.1249 0.1249 5.9452 5.9452 6.0034 6.0034 6.9306 6.9306 6.9386 6.9386 8.4103 8.4103 8.4607 8.4607 10.3094 10.3094 10.3258 10.3258 k = 0.1194 0.2828 0.7560 ( 3484 PWs) bands (ev): -20.0226 -20.0226 -20.0226 -20.0226 -6.8034 -6.8034 -6.7980 -6.7980 -4.9418 -4.9418 -4.9402 -4.9402 -4.7164 -4.7164 -4.7071 -4.7071 0.1295 0.1295 0.1324 0.1324 5.9394 5.9394 5.9934 5.9934 6.9045 6.9045 6.9106 6.9106 8.3913 8.3913 8.4391 8.4391 10.3392 10.3392 10.3572 10.3572 k = 0.1115 0.2640 0.7560 ( 3480 PWs) bands (ev): -20.0228 -20.0228 -20.0228 -20.0228 -6.8022 -6.8022 -6.7970 -6.7970 -4.9407 -4.9407 -4.9365 -4.9365 -4.7200 -4.7200 -4.7047 -4.7047 0.1361 0.1361 0.1401 0.1401 5.9325 5.9325 5.9820 5.9820 6.8775 6.8775 6.8817 6.8817 8.3750 8.3750 8.4199 8.4199 10.3748 10.3748 10.3945 10.3945 k = 0.1035 0.2451 0.7560 ( 3476 PWs) bands (ev): -20.0230 -20.0230 -20.0230 -20.0230 -6.8010 -6.8010 -6.7960 -6.7960 -4.9409 -4.9409 -4.9317 -4.9317 -4.7230 -4.7230 -4.7027 -4.7027 0.1430 0.1430 0.1479 0.1479 5.9248 5.9248 5.9697 5.9697 6.8501 6.8501 6.8525 6.8525 8.3613 8.3613 8.4032 8.4032 10.4156 10.4156 10.4369 10.4369 k = 0.0955 0.2263 0.7560 ( 3476 PWs) bands (ev): -20.0231 -20.0231 -20.0231 -20.0231 -6.7998 -6.7998 -6.7951 -6.7951 -4.9407 -4.9407 -4.9274 -4.9274 -4.7256 -4.7256 -4.7012 -4.7012 0.1500 0.1500 0.1556 0.1556 5.9165 5.9165 5.9567 5.9567 6.8224 6.8224 6.8232 6.8232 8.3503 8.3503 8.3888 8.3888 10.4606 10.4606 10.4834 10.4834 k = 0.0876 0.2074 0.7560 ( 3464 PWs) bands (ev): -20.0233 -20.0233 -20.0233 -20.0233 -6.7987 -6.7987 -6.7943 -6.7943 -4.9402 -4.9402 -4.9236 -4.9236 -4.7275 -4.7275 -4.7002 -4.7002 0.1570 0.1570 0.1631 0.1631 5.9079 5.9079 5.9436 5.9436 6.7942 6.7942 6.7949 6.7949 8.3416 8.3416 8.3767 8.3767 10.5091 10.5091 10.5331 10.5331 k = 0.0796 0.1886 0.7560 ( 3464 PWs) bands (ev): -20.0235 -20.0235 -20.0235 -20.0235 -6.7976 -6.7976 -6.7936 -6.7936 -4.9394 -4.9394 -4.9205 -4.9205 -4.7288 -4.7288 -4.6996 -4.6996 0.1640 0.1640 0.1703 0.1703 5.8992 5.8992 5.9305 5.9305 6.7660 6.7660 6.7678 6.7678 8.3352 8.3352 8.3668 8.3668 10.5600 10.5600 10.5849 10.5849 k = 0.0717 0.1697 0.7560 ( 3468 PWs) bands (ev): -20.0236 -20.0236 -20.0236 -20.0236 -6.7966 -6.7966 -6.7929 -6.7929 -4.9384 -4.9384 -4.9180 -4.9180 -4.7295 -4.7295 -4.6995 -4.6995 0.1707 0.1707 0.1771 0.1771 5.8908 5.8908 5.9179 5.9179 6.7389 6.7389 6.7417 6.7417 8.3307 8.3307 8.3589 8.3589 10.6123 10.6123 10.6378 10.6378 k = 0.0637 0.1509 0.7560 ( 3464 PWs) bands (ev): -20.0237 -20.0237 -20.0237 -20.0237 -6.7957 -6.7957 -6.7923 -6.7923 -4.9370 -4.9370 -4.9162 -4.9162 -4.7296 -4.7296 -4.6998 -4.6998 0.1772 0.1772 0.1834 0.1834 5.8828 5.8828 5.9059 5.9059 6.7134 6.7134 6.7168 6.7168 8.3279 8.3279 8.3527 8.3527 10.6651 10.6651 10.6906 10.6906 k = 0.0557 0.1320 0.7560 ( 3468 PWs) bands (ev): -20.0239 -20.0239 -20.0239 -20.0239 -6.7948 -6.7948 -6.7918 -6.7918 -4.9354 -4.9354 -4.9150 -4.9150 -4.7291 -4.7291 -4.7006 -4.7006 0.1832 0.1832 0.1891 0.1891 5.8755 5.8755 5.8947 5.8947 6.6898 6.6898 6.6936 6.6936 8.3265 8.3265 8.3479 8.3479 10.7170 10.7170 10.7420 10.7420 k = 0.0478 0.1131 0.7560 ( 3452 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.7940 -6.7940 -6.7914 -6.7914 -4.9336 -4.9336 -4.9145 -4.9145 -4.7280 -4.7280 -4.7017 -4.7017 0.1888 0.1888 0.1942 0.1942 5.8689 5.8689 5.8847 5.8847 6.6686 6.6686 6.6725 6.6725 8.3261 8.3261 8.3442 8.3442 10.7668 10.7668 10.7907 10.7907 k = 0.0398 0.0943 0.7560 ( 3448 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.7933 -6.7933 -6.7911 -6.7911 -4.9317 -4.9317 -4.9145 -4.9145 -4.7265 -4.7265 -4.7032 -4.7032 0.1938 0.1938 0.1985 0.1985 5.8633 5.8633 5.8759 5.8759 6.6501 6.6501 6.6538 6.6538 8.3265 8.3265 8.3415 8.3415 10.8132 10.8132 10.8350 10.8350 k = 0.0318 0.0754 0.7560 ( 3444 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.7926 -6.7926 -6.7909 -6.7909 -4.9296 -4.9296 -4.9151 -4.9151 -4.7246 -4.7246 -4.7050 -4.7050 0.1981 0.1981 0.2020 0.2020 5.8587 5.8587 5.8684 5.8684 6.6346 6.6346 6.6380 6.6380 8.3275 8.3275 8.3393 8.3393 10.8547 10.8547 10.8736 10.8736 k = 0.0239 0.0566 0.7560 ( 3436 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7921 -6.7921 -6.7908 -6.7908 -4.9275 -4.9275 -4.9161 -4.9161 -4.7223 -4.7223 -4.7071 -4.7071 0.2016 0.2016 0.2047 0.2047 5.8552 5.8552 5.8623 5.8623 6.6224 6.6224 6.6251 6.6251 8.3288 8.3288 8.3376 8.3376 10.8897 10.8897 10.9049 10.9049 k = 0.0159 0.0377 0.7560 ( 3440 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7916 -6.7916 -6.7907 -6.7907 -4.9253 -4.9253 -4.9175 -4.9175 -4.7198 -4.7198 -4.7095 -4.7095 0.2043 0.2043 0.2064 0.2064 5.8530 5.8530 5.8576 5.8576 6.6137 6.6137 6.6156 6.6156 8.3303 8.3303 8.3361 8.3361 10.9169 10.9169 10.9275 10.9275 k = 0.0080 0.0189 0.7560 ( 3444 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7913 -6.7913 -6.7908 -6.7908 -4.9232 -4.9232 -4.9192 -4.9192 -4.7173 -4.7173 -4.7120 -4.7120 0.2062 0.2062 0.2073 0.2073 5.8521 5.8521 5.8544 5.8544 6.6087 6.6087 6.6096 6.6096 8.3318 8.3318 8.3347 8.3347 10.9349 10.9349 10.9404 10.9404 k = 0.0000 0.0000 0.7560 ( 3452 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7910 -6.7910 -6.7910 -6.7910 -4.9211 -4.9211 -4.9211 -4.9211 -4.7146 -4.7146 -4.7146 -4.7146 0.2072 0.2072 0.2072 0.2072 5.8526 5.8526 5.8526 5.8526 6.6073 6.6073 6.6073 6.6073 8.3333 8.3333 8.3333 8.3333 10.9429 10.9429 10.9429 10.9429 k = 0.0000 0.0000 0.7560 ( 3452 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7910 -6.7910 -6.7910 -6.7910 -4.9211 -4.9211 -4.9211 -4.9211 -4.7146 -4.7146 -4.7146 -4.7146 0.2072 0.2072 0.2072 0.2072 5.8526 5.8526 5.8526 5.8526 6.6073 6.6073 6.6073 6.6073 8.3333 8.3333 8.3333 8.3333 10.9429 10.9429 10.9429 10.9429 k = 0.0000 0.0000 0.7356 ( 3452 PWs) bands (ev): -20.0267 -20.0267 -20.0219 -20.0219 -6.7972 -6.7972 -6.7844 -6.7844 -4.9288 -4.9288 -4.9127 -4.9127 -4.7242 -4.7242 -4.7051 -4.7051 0.1190 0.1190 0.2964 0.2964 5.7763 5.7763 5.9319 5.9319 6.5698 6.5698 6.6478 6.6478 8.2956 8.2956 8.3710 8.3710 10.9145 10.9145 10.9655 10.9655 k = 0.0000 0.0000 0.7152 ( 3452 PWs) bands (ev): -20.0293 -20.0293 -20.0196 -20.0196 -6.8031 -6.8031 -6.7775 -6.7775 -4.9357 -4.9357 -4.9035 -4.9035 -4.7338 -4.7338 -4.6956 -4.6956 0.0320 0.0320 0.3865 0.3865 5.7035 5.7035 6.0140 6.0140 6.5354 6.5354 6.6913 6.6913 8.2579 8.2579 8.4086 8.4086 10.8815 10.8815 10.9809 10.9809 k = 0.0000 0.0000 0.6947 ( 3456 PWs) bands (ev): -20.0319 -20.0319 -20.0174 -20.0174 -6.8086 -6.8086 -6.7703 -6.7703 -4.9418 -4.9418 -4.8935 -4.8935 -4.7433 -4.7433 -4.6863 -4.6863 -0.0537 -0.0537 0.4773 0.4773 5.6342 5.6342 6.0986 6.0986 6.5040 6.5040 6.7380 6.7380 8.2203 8.2203 8.4463 8.4463 10.8448 10.8448 10.9874 10.9874 k = 0.0000 0.0000 0.6743 ( 3456 PWs) bands (ev): -20.0346 -20.0346 -20.0153 -20.0153 -6.8138 -6.8138 -6.7627 -6.7627 -4.9471 -4.9471 -4.8829 -4.8829 -4.7528 -4.7528 -4.6771 -4.6771 -0.1380 -0.1380 0.5685 0.5685 5.5688 5.5688 6.1851 6.1851 6.4758 6.4758 6.7877 6.7877 8.1830 8.1830 8.4840 8.4840 10.8054 10.8054 10.9833 10.9833 k = 0.0000 0.0000 0.6539 ( 3458 PWs) bands (ev): -20.0373 -20.0373 -20.0133 -20.0133 -6.8187 -6.8187 -6.7549 -6.7549 -4.9518 -4.9518 -4.8716 -4.8716 -4.7621 -4.7621 -4.6681 -4.6681 -0.2208 -0.2208 0.6601 0.6601 5.5074 5.5074 6.2723 6.2723 6.4515 6.4515 6.8406 6.8406 8.1459 8.1459 8.5216 8.5216 10.7639 10.7639 10.9668 10.9668 k = 0.0000 0.0000 0.6334 ( 3458 PWs) bands (ev): -20.0401 -20.0401 -20.0115 -20.0115 -6.8232 -6.8232 -6.7467 -6.7467 -4.9557 -4.9557 -4.8597 -4.8597 -4.7710 -4.7710 -4.6593 -4.6593 -0.3020 -0.3020 0.7518 0.7518 5.4504 5.4504 6.3546 6.3546 6.4362 6.4362 6.8966 6.8966 8.1096 8.1096 8.5591 8.5591 10.7208 10.7208 10.9368 10.9368 k = 0.0000 0.0000 0.6130 ( 3466 PWs) bands (ev): -20.0430 -20.0430 -20.0097 -20.0097 -6.8273 -6.8273 -6.7384 -6.7384 -4.9590 -4.9590 -4.8475 -4.8475 -4.7794 -4.7794 -4.6506 -4.6506 -0.3816 -0.3816 0.8432 0.8432 5.3980 5.3980 6.3879 6.3879 6.4735 6.4735 6.9557 6.9557 8.0744 8.0744 8.5963 8.5963 10.6764 10.6764 10.8924 10.8924 k = 0.0000 0.0000 0.5926 ( 3466 PWs) bands (ev): -20.0459 -20.0459 -20.0080 -20.0080 -6.8312 -6.8312 -6.7298 -6.7298 -4.9617 -4.9617 -4.8353 -4.8353 -4.7869 -4.7869 -4.6421 -4.6421 -0.4594 -0.4594 0.9342 0.9342 5.3504 5.3504 6.3767 6.3767 6.5579 6.5579 7.0179 7.0179 8.0409 8.0409 8.6332 8.6332 10.6312 10.6312 10.8339 10.8339 k = 0.0000 0.0000 0.5721 ( 3462 PWs) bands (ev): -20.0488 -20.0488 -20.0064 -20.0064 -6.8347 -6.8347 -6.7211 -6.7211 -4.9638 -4.9638 -4.8245 -4.8245 -4.7918 -4.7918 -4.6339 -4.6339 -0.5353 -0.5353 1.0244 1.0244 5.3081 5.3081 6.3621 6.3621 6.6472 6.6472 7.0833 7.0833 8.0101 8.0101 8.6695 8.6695 10.5854 10.5854 10.7626 10.7626 k = 0.0000 0.0000 0.5517 ( 3462 PWs) bands (ev): -20.0518 -20.0518 -20.0049 -20.0049 -6.8380 -6.8380 -6.7122 -6.7122 -4.9656 -4.9656 -4.8192 -4.8192 -4.7903 -4.7903 -4.6258 -4.6258 -0.6094 -0.6094 1.1135 1.1135 5.2713 5.2713 6.3487 6.3487 6.7354 6.7354 7.1517 7.1517 7.9834 7.9834 8.7047 8.7047 10.5392 10.5392 10.6808 10.6808 k = 0.0000 0.0000 0.5313 ( 3470 PWs) bands (ev): -20.0547 -20.0547 -20.0035 -20.0035 -6.8410 -6.8410 -6.7032 -6.7032 -4.9670 -4.9670 -4.8210 -4.8210 -4.7806 -4.7806 -4.6180 -4.6180 -0.6816 -0.6816 1.2010 1.2010 5.2403 5.2403 6.3369 6.3369 6.8200 6.8200 7.2232 7.2232 7.9625 7.9625 8.7383 8.7383 10.4926 10.4926 10.5914 10.5914 k = 0.0000 0.0000 0.5108 ( 3470 PWs) bands (ev): -20.0577 -20.0577 -20.0022 -20.0022 -6.8438 -6.8438 -6.6942 -6.6942 -4.9683 -4.9683 -4.8255 -4.8255 -4.7669 -4.7669 -4.6103 -4.6103 -0.7518 -0.7518 1.2868 1.2868 5.2155 5.2155 6.3270 6.3270 6.8983 6.8983 7.2975 7.2975 7.9499 7.9499 8.7696 8.7696 10.4454 10.4454 10.4982 10.4982 k = 0.0000 0.0000 0.4904 ( 3468 PWs) bands (ev): -20.0606 -20.0606 -20.0010 -20.0010 -6.8463 -6.8463 -6.6851 -6.6851 -4.9695 -4.9695 -4.8302 -4.8302 -4.7517 -4.7517 -4.6028 -4.6028 -0.8199 -0.8199 1.3702 1.3702 5.1973 5.1973 6.3187 6.3187 6.9672 6.9672 7.3748 7.3748 7.9488 7.9488 8.7976 8.7976 10.3899 10.3899 10.4123 10.4123 k = 0.0000 0.0000 0.4700 ( 3462 PWs) bands (ev): -20.0636 -20.0636 -19.9999 -19.9999 -6.8486 -6.8486 -6.6760 -6.6760 -4.9709 -4.9709 -4.8344 -4.8344 -4.7359 -4.7359 -4.5954 -4.5954 -0.8859 -0.8859 1.4509 1.4509 5.1861 5.1861 6.3121 6.3121 7.0233 7.0233 7.4548 7.4548 7.9626 7.9626 8.8210 8.8210 10.3043 10.3043 10.3591 10.3591 k = 0.0000 0.0000 0.4495 ( 3466 PWs) bands (ev): -20.0665 -20.0665 -19.9989 -19.9989 -6.8508 -6.8508 -6.6670 -6.6670 -4.9725 -4.9725 -4.8376 -4.8376 -4.7197 -4.7197 -4.5881 -4.5881 -0.9497 -0.9497 1.5286 1.5286 5.1822 5.1822 6.3071 6.3071 7.0637 7.0637 7.5375 7.5375 7.9941 7.9941 8.8380 8.8380 10.2173 10.2173 10.3134 10.3134 k = 0.0000 0.0000 0.4291 ( 3468 PWs) bands (ev): -20.0693 -20.0693 -19.9980 -19.9980 -6.8527 -6.8527 -6.6581 -6.6581 -4.9746 -4.9746 -4.8396 -4.8396 -4.7034 -4.7034 -4.5808 -4.5808 -1.0114 -1.0114 1.6028 1.6028 5.1859 5.1859 6.3035 6.3035 7.0871 7.0871 7.6228 7.6228 8.0447 8.0447 8.8468 8.8468 10.1385 10.1385 10.2695 10.2695 k = 0.0000 0.0000 0.4087 ( 3464 PWs) bands (ev): -20.0722 -20.0722 -19.9971 -19.9971 -6.8545 -6.8545 -6.6493 -6.6493 -4.9771 -4.9771 -4.8404 -4.8404 -4.6871 -4.6871 -4.5733 -4.5733 -1.0708 -1.0708 1.6731 1.6731 5.1976 5.1976 6.3011 6.3011 7.0943 7.0943 7.7107 7.7107 8.1137 8.1137 8.8451 8.8451 10.0714 10.0714 10.2270 10.2270 k = 0.0000 0.0000 0.3882 ( 3464 PWs) bands (ev): -20.0749 -20.0749 -19.9964 -19.9964 -6.8561 -6.8561 -6.6407 -6.6407 -4.9802 -4.9802 -4.8399 -4.8399 -4.6712 -4.6712 -4.5657 -4.5657 -1.1279 -1.1279 1.7391 1.7391 5.2175 5.2175 6.2999 6.2999 7.0878 7.0878 7.8011 7.8011 8.1984 8.1984 8.8310 8.8310 10.0188 10.0188 10.1862 10.1862 k = 0.0000 0.0000 0.3678 ( 3468 PWs) bands (ev): -20.0776 -20.0776 -19.9957 -19.9957 -6.8577 -6.8577 -6.6323 -6.6323 -4.9838 -4.9838 -4.8383 -4.8383 -4.6558 -4.6558 -4.5578 -4.5578 -1.1826 -1.1826 1.8007 1.8007 5.2459 5.2459 6.2998 6.2998 7.0706 7.0706 7.8938 7.8938 8.2960 8.2960 8.8034 8.8034 9.9825 9.9825 10.1475 10.1475 k = 0.0000 0.0000 0.3474 ( 3476 PWs) bands (ev): -20.0803 -20.0803 -19.9951 -19.9951 -6.8591 -6.8591 -6.6242 -6.6242 -4.9878 -4.9878 -4.8355 -4.8355 -4.6413 -4.6413 -4.5493 -4.5493 -1.2350 -1.2350 1.8576 1.8576 5.2827 5.2827 6.3005 6.3005 7.0457 7.0457 7.9885 7.9885 8.4033 8.4033 8.7621 8.7621 9.9629 9.9629 10.1114 10.1114 k = 0.0000 0.0000 0.3269 ( 3472 PWs) bands (ev): -20.0828 -20.0828 -19.9945 -19.9945 -6.8604 -6.8604 -6.6163 -6.6163 -4.9922 -4.9922 -4.8318 -4.8318 -4.6280 -4.6280 -4.5401 -4.5401 -1.2848 -1.2848 1.9096 1.9096 5.3281 5.3281 6.3021 6.3021 7.0153 7.0153 8.0850 8.0850 8.5179 8.5179 8.7083 8.7083 9.9588 9.9588 10.0786 10.0786 k = 0.0000 0.0000 0.3065 ( 3480 PWs) bands (ev): -20.0852 -20.0852 -19.9941 -19.9941 -6.8615 -6.8615 -6.6087 -6.6087 -4.9968 -4.9968 -4.8273 -4.8273 -4.6160 -4.6160 -4.5300 -4.5300 -1.3322 -1.3322 1.9567 1.9567 5.3819 5.3819 6.3042 6.3042 6.9815 6.9815 8.1830 8.1830 8.6366 8.6366 8.6448 8.6448 9.9682 9.9682 10.0500 10.0500 k = 0.0000 0.0000 0.2861 ( 3488 PWs) bands (ev): -20.0875 -20.0875 -19.9936 -19.9936 -6.8626 -6.8626 -6.6016 -6.6016 -5.0015 -5.0015 -4.8221 -4.8221 -4.6055 -4.6055 -4.5190 -4.5190 -1.3769 -1.3769 1.9990 1.9990 5.4439 5.4439 6.3069 6.3069 6.9457 6.9457 8.2819 8.2819 8.5715 8.5715 8.7597 8.7597 9.9877 9.9877 10.0274 10.0274 k = 0.0000 0.0000 0.2656 ( 3486 PWs) bands (ev): -20.0897 -20.0897 -19.9933 -19.9933 -6.8637 -6.8637 -6.5947 -6.5947 -5.0063 -5.0063 -4.8165 -4.8165 -4.5966 -4.5966 -4.5073 -4.5073 -1.4190 -1.4190 2.0365 2.0365 5.5138 5.5138 6.3100 6.3100 6.9091 6.9091 8.3800 8.3800 8.4943 8.4943 8.8825 8.8825 10.0025 10.0025 10.0248 10.0248 k = 0.0000 0.0000 0.2452 ( 3490 PWs) bands (ev): -20.0918 -20.0918 -19.9929 -19.9929 -6.8646 -6.8646 -6.5883 -6.5883 -5.0110 -5.0110 -4.8107 -4.8107 -4.5891 -4.5891 -4.4950 -4.4950 -1.4584 -1.4584 2.0695 2.0695 5.5910 5.5910 6.3134 6.3134 6.8726 6.8726 8.4029 8.4029 8.4879 8.4879 9.0030 9.0030 9.9979 9.9979 10.0569 10.0569 k = 0.0000 0.0000 0.2248 ( 3490 PWs) bands (ev): -20.0938 -20.0938 -19.9927 -19.9927 -6.8655 -6.8655 -6.5823 -6.5823 -5.0156 -5.0156 -4.8047 -4.8047 -4.5828 -4.5828 -4.4824 -4.4824 -1.4950 -1.4950 2.0981 2.0981 5.6750 5.6750 6.3170 6.3170 6.8368 6.8368 8.3189 8.3189 8.5848 8.5848 9.1175 9.1175 10.0025 10.0025 10.0962 10.0962 k = 0.0000 0.0000 0.2043 ( 3486 PWs) bands (ev): -20.0955 -20.0955 -19.9924 -19.9924 -6.8662 -6.8662 -6.5768 -6.5768 -5.0200 -5.0200 -4.7987 -4.7987 -4.5776 -4.5776 -4.4699 -4.4699 -1.5287 -1.5287 2.1228 2.1228 5.7650 5.7650 6.3207 6.3207 6.8025 6.8025 8.2298 8.2298 8.6830 8.6830 9.2212 9.2212 10.0232 10.0232 10.1374 10.1374 k = 0.0000 0.0000 0.1839 ( 3484 PWs) bands (ev): -20.0972 -20.0972 -19.9922 -19.9922 -6.8669 -6.8669 -6.5718 -6.5718 -5.0241 -5.0241 -4.7929 -4.7929 -4.5733 -4.5733 -4.4578 -4.4578 -1.5594 -1.5594 2.1438 2.1438 5.8601 5.8601 6.3244 6.3244 6.7701 6.7701 8.1387 8.1387 8.7795 8.7795 9.3091 9.3091 10.0651 10.0651 10.1650 10.1650 k = 0.0000 0.0000 0.1635 ( 3482 PWs) bands (ev): -20.0987 -20.0987 -19.9920 -19.9920 -6.8676 -6.8676 -6.5672 -6.5672 -5.0278 -5.0278 -4.7873 -4.7873 -4.5698 -4.5698 -4.4463 -4.4463 -1.5872 -1.5872 2.1615 2.1615 5.9593 5.9593 6.3282 6.3282 6.7400 6.7400 8.0460 8.0460 8.8730 8.8730 9.3771 9.3771 10.0709 10.0709 10.1355 10.1355 k = 0.0000 0.0000 0.1430 ( 3488 PWs) bands (ev): -20.1000 -20.1000 -19.9919 -19.9919 -6.8682 -6.8682 -6.5631 -6.5631 -5.0313 -5.0313 -4.7821 -4.7821 -4.5668 -4.5668 -4.4357 -4.4357 -1.6119 -1.6119 2.1762 2.1762 6.0610 6.0610 6.3321 6.3321 6.7127 6.7127 7.9525 7.9525 8.9620 8.9620 9.4250 9.4250 9.9616 9.9616 10.2274 10.2274 k = 0.0000 0.0000 0.1226 ( 3484 PWs) bands (ev): -20.1012 -20.1012 -19.9918 -19.9918 -6.8686 -6.8686 -6.5596 -6.5596 -5.0343 -5.0343 -4.7774 -4.7774 -4.5644 -4.5644 -4.4260 -4.4260 -1.6335 -1.6335 2.1882 2.1882 6.1632 6.1632 6.3365 6.3365 6.6885 6.6885 7.8588 7.8588 9.0451 9.0451 9.4560 9.4560 9.8613 9.8613 10.3144 10.3144 k = 0.0000 0.0000 0.1022 ( 3480 PWs) bands (ev): -20.1022 -20.1022 -19.9917 -19.9917 -6.8691 -6.8691 -6.5565 -6.5565 -5.0369 -5.0369 -4.7733 -4.7733 -4.5624 -4.5624 -4.4176 -4.4176 -1.6519 -1.6519 2.1978 2.1978 6.2608 6.2608 6.3443 6.3443 6.6676 6.6676 7.7663 7.7663 9.1205 9.1205 9.4751 9.4751 9.7735 9.7735 10.3505 10.3505 k = 0.0000 0.0000 0.0817 ( 3486 PWs) bands (ev): -20.1030 -20.1030 -19.9916 -19.9916 -6.8694 -6.8694 -6.5541 -6.5541 -5.0391 -5.0391 -4.7698 -4.7698 -4.5609 -4.5609 -4.4106 -4.4106 -1.6670 -1.6670 2.2053 2.2053 6.3227 6.3227 6.3833 6.3833 6.6504 6.6504 7.6769 7.6769 9.1860 9.1860 9.4864 9.4864 9.6998 9.6998 10.3818 10.3818 k = 0.0000 0.0000 0.0613 ( 3478 PWs) bands (ev): -20.1037 -20.1037 -19.9915 -19.9915 -6.8697 -6.8697 -6.5521 -6.5521 -5.0408 -5.0408 -4.7670 -4.7670 -4.5597 -4.5597 -4.4050 -4.4050 -1.6788 -1.6788 2.2109 2.2109 6.3338 6.3338 6.4641 6.4641 6.6372 6.6372 7.5944 7.5944 9.2398 9.2398 9.4932 9.4932 9.6413 9.6413 10.4074 10.4074 k = 0.0000 0.0000 0.0409 ( 3473 PWs) bands (ev): -20.1041 -20.1041 -19.9915 -19.9915 -6.8699 -6.8699 -6.5507 -6.5507 -5.0420 -5.0420 -4.7650 -4.7650 -4.5589 -4.5589 -4.4009 -4.4009 -1.6872 -1.6872 2.2148 2.2148 6.3370 6.3370 6.5364 6.5364 6.6290 6.6290 7.5247 7.5247 9.2798 9.2798 9.4972 9.4972 9.5986 9.5986 10.4263 10.4263 k = 0.0000 0.0000 0.0204 ( 3477 PWs) bands (ev): -20.1044 -20.1044 -19.9915 -19.9915 -6.8700 -6.8700 -6.5499 -6.5499 -5.0427 -5.0427 -4.7637 -4.7637 -4.5584 -4.5584 -4.3984 -4.3984 -1.6923 -1.6923 2.2170 2.2170 6.3385 6.3385 6.5825 6.5825 6.6284 6.6284 7.4765 7.4765 9.3045 9.3045 9.4995 9.4995 9.5727 9.5727 10.4379 10.4379 k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -20.1045 -20.1045 -19.9915 -19.9915 -6.8700 -6.8700 -6.5496 -6.5496 -5.0430 -5.0430 -4.7633 -4.7633 -4.5583 -4.5583 -4.3976 -4.3976 -1.6940 -1.6940 2.2178 2.2178 6.3390 6.3390 6.5951 6.5951 6.6325 6.6325 7.4589 7.4589 9.3128 9.3128 9.5003 9.5003 9.5639 9.5639 10.4419 10.4419 k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -20.1045 -20.1045 -19.9915 -19.9915 -6.8700 -6.8700 -6.5496 -6.5496 -5.0430 -5.0430 -4.7633 -4.7633 -4.5583 -4.5583 -4.3976 -4.3976 -1.6940 -1.6940 2.2178 2.2178 6.3390 6.3390 6.5951 6.5951 6.6325 6.6325 7.4589 7.4589 9.3128 9.3128 9.5003 9.5003 9.5639 9.5639 10.4419 10.4419 k =-0.0185 0.0078 0.0000 ( 3467 PWs) bands (ev): -20.1044 -20.1044 -19.9916 -19.9916 -6.8698 -6.8698 -6.5499 -6.5499 -5.0426 -5.0426 -4.7633 -4.7633 -4.5584 -4.5584 -4.3982 -4.3982 -1.6928 -1.6928 2.2175 2.2175 6.3395 6.3395 6.5949 6.5949 6.6326 6.6326 7.4608 7.4608 9.3137 9.3137 9.4912 9.4912 9.5620 9.5620 10.4424 10.4424 k =-0.0370 0.0156 0.0000 ( 3465 PWs) bands (ev): -20.1041 -20.1041 -19.9918 -19.9918 -6.8692 -6.8692 -6.5509 -6.5509 -5.0417 -5.0417 -4.7634 -4.7634 -4.5589 -4.5589 -4.3998 -4.3998 -1.6893 -1.6893 2.2165 2.2165 6.3411 6.3411 6.5942 6.5942 6.6332 6.6332 7.4665 7.4665 9.3163 9.3163 9.4663 9.4663 9.5546 9.5546 10.4442 10.4442 k =-0.0556 0.0235 0.0000 ( 3467 PWs) bands (ev): -20.1037 -20.1037 -19.9923 -19.9923 -6.8681 -6.8681 -6.5524 -6.5524 -5.0402 -5.0402 -4.7635 -4.7635 -4.5597 -4.5597 -4.4025 -4.4025 -1.6836 -1.6836 2.2150 2.2150 6.3437 6.3437 6.5929 6.5929 6.6345 6.6345 7.4754 7.4754 9.3196 9.3196 9.4306 9.4306 9.5391 9.5391 10.4472 10.4472 k =-0.0741 0.0313 0.0000 ( 3463 PWs) bands (ev): -20.1031 -20.1031 -19.9929 -19.9929 -6.8666 -6.8666 -6.5546 -6.5546 -5.0380 -5.0380 -4.7636 -4.7636 -4.5607 -4.5607 -4.4062 -4.4062 -1.6756 -1.6756 2.2130 2.2130 6.3473 6.3473 6.5907 6.5907 6.6370 6.6370 7.4872 7.4872 9.3199 9.3199 9.3906 9.3906 9.5150 9.5150 10.4519 10.4519 k =-0.0926 0.0391 0.0000 ( 3467 PWs) bands (ev): -20.1023 -20.1023 -19.9937 -19.9937 -6.8647 -6.8647 -6.5573 -6.5573 -5.0352 -5.0352 -4.7638 -4.7638 -4.5622 -4.5622 -4.4108 -4.4108 -1.6656 -1.6656 2.2104 2.2104 6.3520 6.3520 6.5873 6.5873 6.6409 6.6409 7.5009 7.5009 9.2994 9.2994 9.3662 9.3662 9.4832 9.4832 10.4586 10.4586 k =-0.1111 0.0469 0.0000 ( 3478 PWs) bands (ev): -20.1014 -20.1014 -19.9946 -19.9946 -6.8623 -6.8623 -6.5607 -6.5607 -5.0318 -5.0318 -4.7640 -4.7640 -4.5640 -4.5640 -4.4162 -4.4162 -1.6537 -1.6537 2.2075 2.2075 6.3576 6.3576 6.5828 6.5828 6.6465 6.6465 7.5156 7.5156 9.2490 9.2490 9.3680 9.3680 9.4458 9.4458 10.4674 10.4674 k =-0.1296 0.0547 0.0000 ( 3478 PWs) bands (ev): -20.1003 -20.1003 -19.9957 -19.9957 -6.8596 -6.8596 -6.5646 -6.5646 -5.0279 -5.0279 -4.7644 -4.7644 -4.5662 -4.5662 -4.4223 -4.4223 -1.6400 -1.6400 2.2043 2.2043 6.3640 6.3640 6.5771 6.5771 6.6539 6.6539 7.5301 7.5301 9.1869 9.1869 9.3787 9.3787 9.4053 9.4053 10.4789 10.4789 k =-0.1481 0.0625 0.0000 ( 3474 PWs) bands (ev): -20.0991 -20.0991 -19.9970 -19.9970 -6.8564 -6.8564 -6.5690 -6.5690 -5.0234 -5.0234 -4.7649 -4.7649 -4.5688 -4.5688 -4.4289 -4.4289 -1.6249 -1.6249 2.2008 2.2008 6.3714 6.3714 6.5705 6.5705 6.6633 6.6633 7.5432 7.5432 9.1196 9.1196 9.3618 9.3618 9.3955 9.3955 10.4931 10.4931 k =-0.1667 0.0704 0.0000 ( 3472 PWs) bands (ev): -20.0977 -20.0977 -19.9984 -19.9984 -6.8528 -6.8528 -6.5739 -6.5739 -5.0183 -5.0183 -4.7656 -4.7656 -4.5719 -4.5719 -4.4358 -4.4358 -1.6084 -1.6084 2.1973 2.1973 6.3795 6.3795 6.5630 6.5630 6.6744 6.6744 7.5535 7.5535 9.0493 9.0493 9.3223 9.3223 9.4129 9.4129 10.5102 10.5102 k =-0.1852 0.0782 0.0000 ( 3468 PWs) bands (ev): -20.0961 -20.0961 -20.0000 -20.0000 -6.8489 -6.8489 -6.5793 -6.5793 -5.0126 -5.0126 -4.7664 -4.7664 -4.5754 -4.5754 -4.4428 -4.4428 -1.5909 -1.5909 2.1937 2.1937 6.3882 6.3882 6.5549 6.5549 6.6874 6.6874 7.5599 7.5599 8.9769 8.9769 9.2870 9.2870 9.4326 9.4326 10.5304 10.5304 k =-0.2037 0.0860 0.0000 ( 3472 PWs) bands (ev): -20.0945 -20.0945 -20.0017 -20.0017 -6.8446 -6.8446 -6.5852 -6.5852 -5.0065 -5.0065 -4.7675 -4.7675 -4.5794 -4.5794 -4.4499 -4.4499 -1.5725 -1.5725 2.1902 2.1902 6.3976 6.3976 6.5463 6.5463 6.7019 6.7019 7.5613 7.5613 8.9029 8.9029 9.2586 9.2586 9.4541 9.4541 10.5535 10.5535 k =-0.2222 0.0938 0.0000 ( 3482 PWs) bands (ev): -20.0927 -20.0927 -20.0035 -20.0035 -6.8399 -6.8399 -6.5915 -6.5915 -4.9998 -4.9998 -4.7688 -4.7688 -4.5840 -4.5840 -4.4568 -4.4568 -1.5537 -1.5537 2.1869 2.1869 6.4075 6.4075 6.5373 6.5373 6.7179 6.7179 7.5573 7.5573 8.8276 8.8276 9.2389 9.2389 9.4771 9.4771 10.5790 10.5790 k =-0.2407 0.1016 0.0000 ( 3482 PWs) bands (ev): -20.0907 -20.0907 -20.0055 -20.0055 -6.8349 -6.8349 -6.5981 -6.5981 -4.9927 -4.9927 -4.7705 -4.7705 -4.5890 -4.5890 -4.4634 -4.4634 -1.5345 -1.5345 2.1838 2.1838 6.4178 6.4178 6.5281 6.5281 6.7350 6.7350 7.5479 7.5479 8.7512 8.7512 9.2292 9.2292 9.5014 9.5014 10.6042 10.6042 k =-0.2593 0.1095 0.0000 ( 3492 PWs) bands (ev): -20.0887 -20.0887 -20.0075 -20.0075 -6.8296 -6.8296 -6.6051 -6.6051 -4.9851 -4.9851 -4.7726 -4.7726 -4.5945 -4.5945 -4.4695 -4.4695 -1.5153 -1.5153 2.1811 2.1811 6.4283 6.4283 6.5189 6.5189 6.7527 6.7527 7.5337 7.5337 8.6742 8.6742 9.2295 9.2295 9.5268 9.5268 10.6029 10.6029 k =-0.2778 0.1173 0.0000 ( 3496 PWs) bands (ev): -20.0866 -20.0866 -20.0097 -20.0097 -6.8240 -6.8240 -6.6123 -6.6123 -4.9771 -4.9771 -4.7751 -4.7751 -4.6003 -4.6003 -4.4752 -4.4752 -1.4964 -1.4964 2.1787 2.1787 6.4389 6.4389 6.5099 6.5099 6.7706 6.7706 7.5162 7.5162 8.5967 8.5967 9.2393 9.2393 9.5530 9.5530 10.5499 10.5499 k =-0.2963 0.1251 0.0000 ( 3498 PWs) bands (ev): -20.0844 -20.0844 -20.0119 -20.0119 -6.8181 -6.8181 -6.6198 -6.6198 -4.9686 -4.9686 -4.7782 -4.7782 -4.6064 -4.6064 -4.4802 -4.4802 -1.4779 -1.4779 2.1766 2.1766 6.4493 6.4493 6.5011 6.5011 6.7880 6.7880 7.4971 7.4971 8.5192 8.5192 9.2572 9.2572 9.5798 9.5798 10.4894 10.4894 k =-0.3148 0.1329 0.0000 ( 3490 PWs) bands (ev): -20.0821 -20.0821 -20.0142 -20.0142 -6.8119 -6.8119 -6.6275 -6.6275 -4.9598 -4.9598 -4.7818 -4.7818 -4.6126 -4.6126 -4.4847 -4.4847 -1.4601 -1.4601 2.1750 2.1750 6.4594 6.4594 6.4928 6.4928 6.8040 6.8040 7.4786 7.4786 8.4421 8.4421 9.2815 9.2815 9.6069 9.6069 10.4299 10.4299 k =-0.3333 0.1407 0.0000 ( 3490 PWs) bands (ev): -20.0798 -20.0798 -20.0165 -20.0165 -6.8056 -6.8056 -6.6353 -6.6353 -4.9507 -4.9507 -4.7861 -4.7861 -4.6186 -4.6186 -4.4886 -4.4886 -1.4434 -1.4434 2.1737 2.1737 6.4682 6.4682 6.4860 6.4860 6.8178 6.8178 7.4630 7.4630 8.3659 8.3659 9.3103 9.3103 9.6340 9.6340 10.3730 10.3730 k =-0.3519 0.1486 0.0000 ( 3492 PWs) bands (ev): -20.0775 -20.0775 -20.0189 -20.0189 -6.7991 -6.7991 -6.6432 -6.6432 -4.9413 -4.9413 -4.7910 -4.7910 -4.6245 -4.6245 -4.4920 -4.4920 -1.4277 -1.4277 2.1728 2.1728 6.4713 6.4713 6.4849 6.4849 6.8286 6.8286 7.4523 7.4523 8.2910 8.2910 9.3415 9.3415 9.6609 9.6609 10.3193 10.3193 k =-0.3704 0.1564 0.0000 ( 3488 PWs) bands (ev): -20.0752 -20.0752 -20.0212 -20.0212 -6.7925 -6.7925 -6.6510 -6.6510 -4.9317 -4.9317 -4.7967 -4.7967 -4.6299 -4.6299 -4.4948 -4.4948 -1.4135 -1.4135 2.1722 2.1722 6.4668 6.4668 6.4914 6.4914 6.8358 6.8358 7.4482 7.4482 8.2182 8.2182 9.3732 9.3732 9.6872 9.6872 10.2694 10.2694 k =-0.3889 0.1642 0.0000 ( 3490 PWs) bands (ev): -20.0730 -20.0730 -20.0234 -20.0234 -6.7859 -6.7859 -6.6587 -6.6587 -4.9219 -4.9219 -4.8030 -4.8030 -4.6348 -4.6348 -4.4972 -4.4972 -1.4008 -1.4008 2.1719 2.1719 6.4611 6.4611 6.4990 6.4990 6.8393 6.8393 7.4515 7.4515 8.1480 8.1480 9.4037 9.4037 9.7126 9.7126 10.2236 10.2236 k =-0.4074 0.1720 0.0000 ( 3496 PWs) bands (ev): -20.0709 -20.0709 -20.0256 -20.0256 -6.7795 -6.7795 -6.6661 -6.6661 -4.9120 -4.9120 -4.8100 -4.8100 -4.6390 -4.6390 -4.4991 -4.4991 -1.3897 -1.3897 2.1717 2.1717 6.4558 6.4558 6.5061 6.5061 6.8396 6.8396 7.4622 7.4622 8.0814 8.0814 9.4316 9.4316 9.7367 9.7367 10.1823 10.1823 k =-0.4259 0.1798 0.0000 ( 3488 PWs) bands (ev): -20.0689 -20.0689 -20.0275 -20.0275 -6.7734 -6.7734 -6.6730 -6.6730 -4.9021 -4.9021 -4.8175 -4.8175 -4.6426 -4.6426 -4.5006 -4.5006 -1.3805 -1.3805 2.1717 2.1717 6.4513 6.4513 6.5122 6.5122 6.8376 6.8376 7.4792 7.4792 8.0195 8.0195 9.4556 9.4556 9.7589 9.7589 10.1462 10.1462 k =-0.4444 0.1876 0.0000 ( 3488 PWs) bands (ev): -20.0672 -20.0672 -20.0292 -20.0292 -6.7679 -6.7679 -6.6791 -6.6791 -4.8925 -4.8925 -4.8253 -4.8253 -4.6454 -4.6454 -4.5018 -4.5018 -1.3733 -1.3733 2.1718 2.1718 6.4477 6.4477 6.5171 6.5171 6.8344 6.8344 7.5002 7.5002 7.9644 7.9644 9.4751 9.4751 9.7784 9.7784 10.1159 10.1159 k =-0.4630 0.1955 0.0000 ( 3482 PWs) bands (ev): -20.0659 -20.0659 -20.0306 -20.0306 -6.7634 -6.7634 -6.6841 -6.6841 -4.8836 -4.8836 -4.8330 -4.8330 -4.6474 -4.6474 -4.5026 -4.5026 -1.3680 -1.3680 2.1719 2.1719 6.4451 6.4451 6.5207 6.5207 6.8312 6.8312 7.5217 7.5217 7.9190 7.9190 9.4893 9.4893 9.7941 9.7941 10.0925 10.0925 k =-0.4815 0.2033 0.0000 ( 3476 PWs) bands (ev): -20.0651 -20.0651 -20.0314 -20.0314 -6.7604 -6.7604 -6.6874 -6.6874 -4.8763 -4.8763 -4.8396 -4.8396 -4.6486 -4.6486 -4.5031 -4.5031 -1.3648 -1.3648 2.1719 2.1719 6.4435 6.4435 6.5229 6.5229 6.8289 6.8289 7.5386 7.5386 7.8879 7.8879 9.4979 9.4979 9.8045 9.8045 10.0776 10.0776 k =-0.5000 0.2111 0.0000 ( 3472 PWs) bands (ev): -20.0648 -20.0648 -20.0317 -20.0317 -6.7593 -6.7593 -6.6886 -6.6886 -4.8731 -4.8731 -4.8425 -4.8425 -4.6490 -4.6490 -4.5033 -4.5033 -1.3638 -1.3638 2.1720 2.1720 6.4430 6.4430 6.5237 6.5237 6.8280 6.8280 7.5452 7.5452 7.8767 7.8767 9.5008 9.5008 9.8081 9.8081 10.0724 10.0724 k =-0.5000 0.2111 0.0000 ( 3472 PWs) bands (ev): -20.0648 -20.0648 -20.0317 -20.0317 -6.7593 -6.7593 -6.6886 -6.6886 -4.8731 -4.8731 -4.8425 -4.8425 -4.6490 -4.6490 -4.5033 -4.5033 -1.3638 -1.3638 2.1720 2.1720 6.4430 6.4430 6.5237 6.5237 6.8280 6.8280 7.5452 7.5452 7.8767 7.8767 9.5008 9.5008 9.8081 9.8081 10.0724 10.0724 k =-0.4921 0.2298-0.0000 ( 3468 PWs) bands (ev): -20.0647 -20.0647 -20.0317 -20.0317 -6.7595 -6.7595 -6.6887 -6.6887 -4.8756 -4.8756 -4.8404 -4.8404 -4.6487 -4.6487 -4.5033 -4.5033 -1.3633 -1.3633 2.1732 2.1732 6.4419 6.4419 6.5215 6.5215 6.8288 6.8288 7.5472 7.5472 7.8780 7.8780 9.4462 9.4462 9.8627 9.8627 10.0727 10.0727 k =-0.4842 0.2485-0.0000 ( 3470 PWs) bands (ev): -20.0646 -20.0646 -20.0318 -20.0318 -6.7599 -6.7599 -6.6890 -6.6890 -4.8817 -4.8817 -4.8357 -4.8357 -4.6481 -4.6481 -4.5035 -4.5035 -1.3620 -1.3620 2.1770 2.1770 6.4385 6.4385 6.5151 6.5151 6.8310 6.8310 7.5533 7.5533 7.8820 7.8820 9.3346 9.3346 9.9724 9.9724 10.0755 10.0755 k =-0.4763 0.2672-0.0000 ( 3472 PWs) bands (ev): -20.0643 -20.0643 -20.0320 -20.0320 -6.7606 -6.7606 -6.6895 -6.6895 -4.8896 -4.8896 -4.8300 -4.8300 -4.6471 -4.6471 -4.5037 -4.5037 -1.3597 -1.3597 2.1832 2.1832 6.4329 6.4329 6.5047 6.5047 6.8345 6.8345 7.5634 7.5634 7.8887 7.8887 9.2081 9.2081 10.0570 10.0570 10.1190 10.1190 k =-0.4684 0.2860-0.0000 ( 3476 PWs) bands (ev): -20.0639 -20.0639 -20.0323 -20.0323 -6.7615 -6.7615 -6.6902 -6.6902 -4.8983 -4.8983 -4.8245 -4.8245 -4.6456 -4.6456 -4.5040 -4.5040 -1.3566 -1.3566 2.1918 2.1918 6.4252 6.4252 6.4904 6.4904 6.8388 6.8388 7.5775 7.5775 7.8983 7.8983 9.0777 9.0777 10.0656 10.0656 10.2427 10.2427 k =-0.4605 0.3047-0.0000 ( 3474 PWs) bands (ev): -20.0634 -20.0634 -20.0326 -20.0326 -6.7627 -6.7627 -6.6912 -6.6912 -4.9074 -4.9074 -4.8194 -4.8194 -4.6437 -4.6437 -4.5044 -4.5044 -1.3526 -1.3526 2.2028 2.2028 6.4154 6.4154 6.4727 6.4727 6.8439 6.8439 7.5956 7.5956 7.9110 7.9110 8.9469 8.9469 10.0681 10.0681 10.3726 10.3726 k =-0.4526 0.3234-0.0000 ( 3482 PWs) bands (ev): -20.0629 -20.0629 -20.0330 -20.0330 -6.7641 -6.7641 -6.6923 -6.6923 -4.9167 -4.9167 -4.8151 -4.8151 -4.6415 -4.6415 -4.5048 -4.5048 -1.3477 -1.3477 2.2160 2.2160 6.4034 6.4034 6.4518 6.4518 6.8493 6.8493 7.6174 7.6174 7.9270 7.9270 8.8173 8.8173 10.0712 10.0712 10.4995 10.4995 k =-0.4447 0.3421-0.0000 ( 3478 PWs) bands (ev): -20.0622 -20.0622 -20.0334 -20.0334 -6.7657 -6.7657 -6.6937 -6.6937 -4.9260 -4.9260 -4.8115 -4.8115 -4.6389 -4.6389 -4.5052 -4.5052 -1.3421 -1.3421 2.2314 2.2314 6.3889 6.3889 6.4284 6.4284 6.8550 6.8550 7.6430 7.6430 7.9464 7.9464 8.6897 8.6897 10.0759 10.0759 10.6192 10.6192 k =-0.4368 0.3608-0.0000 ( 3478 PWs) bands (ev): -20.0614 -20.0614 -20.0339 -20.0339 -6.7675 -6.7675 -6.6953 -6.6953 -4.9351 -4.9351 -4.8089 -4.8089 -4.6361 -4.6361 -4.5055 -4.5055 -1.3357 -1.3357 2.2488 2.2488 6.3708 6.3708 6.4039 6.4039 6.8610 6.8610 7.6720 7.6720 7.9694 7.9694 8.5648 8.5648 10.0830 10.0830 10.7158 10.7158 k =-0.4289 0.3795-0.0000 ( 3478 PWs) bands (ev): -20.0606 -20.0606 -20.0345 -20.0345 -6.7694 -6.7694 -6.6970 -6.6970 -4.9441 -4.9441 -4.8072 -4.8072 -4.6330 -4.6330 -4.5058 -4.5058 -1.3286 -1.3286 2.2681 2.2681 6.3468 6.3468 6.3808 6.3808 6.8674 6.8674 7.7041 7.7041 7.9962 7.9962 8.4434 8.4434 10.0927 10.0927 10.6675 10.6675 k =-0.4210 0.3982-0.0000 ( 3476 PWs) bands (ev): -20.0596 -20.0596 -20.0352 -20.0352 -6.7714 -6.7714 -6.6990 -6.6990 -4.9528 -4.9528 -4.8064 -4.8064 -4.6298 -4.6298 -4.5059 -4.5059 -1.3208 -1.3208 2.2891 2.2891 6.3156 6.3156 6.3606 6.3606 6.8742 6.8742 7.7386 7.7386 8.0267 8.0267 8.3264 8.3264 10.1052 10.1052 10.5956 10.5956 k =-0.4131 0.4170-0.0000 ( 3472 PWs) bands (ev): -20.0586 -20.0586 -20.0359 -20.0359 -6.7734 -6.7734 -6.7012 -6.7012 -4.9611 -4.9611 -4.8066 -4.8066 -4.6265 -4.6265 -4.5058 -4.5058 -1.3125 -1.3125 2.3117 2.3117 6.2786 6.2786 6.3421 6.3421 6.8819 6.8819 7.7740 7.7740 8.0606 8.0606 8.2159 8.2159 10.1205 10.1205 10.5232 10.5232 k =-0.4052 0.4357-0.0000 ( 3472 PWs) bands (ev): -20.0574 -20.0574 -20.0367 -20.0367 -6.7755 -6.7755 -6.7036 -6.7036 -4.9690 -4.9690 -4.8076 -4.8076 -4.6233 -4.6233 -4.5055 -4.5055 -1.3036 -1.3036 2.3356 2.3356 6.2371 6.2371 6.3244 6.3244 6.8905 6.8905 7.8061 7.8061 8.0905 8.0905 8.1234 8.1234 10.1381 10.1381 10.4522 10.4522 k =-0.3973 0.4544-0.0000 ( 3480 PWs) bands (ev): -20.0562 -20.0562 -20.0376 -20.0376 -6.7775 -6.7775 -6.7061 -6.7061 -4.9764 -4.9764 -4.8095 -4.8095 -4.6202 -4.6202 -4.5050 -4.5050 -1.2942 -1.2942 2.3606 2.3606 6.1920 6.1920 6.3071 6.3071 6.9004 6.9004 7.8215 7.8215 8.0339 8.0339 8.1450 8.1450 10.1567 10.1567 10.3848 10.3848 k =-0.3894 0.4731-0.0000 ( 3484 PWs) bands (ev): -20.0549 -20.0549 -20.0385 -20.0385 -6.7796 -6.7796 -6.7088 -6.7088 -4.9833 -4.9833 -4.8121 -4.8121 -4.6173 -4.6173 -4.5043 -4.5043 -1.2844 -1.2844 2.3866 2.3866 6.1437 6.1437 6.2901 6.2901 6.9119 6.9119 7.7912 7.7912 8.0102 8.0102 8.1901 8.1901 10.1713 10.1713 10.3264 10.3264 k =-0.3815 0.4918-0.0000 ( 3486 PWs) bands (ev): -20.0536 -20.0536 -20.0395 -20.0395 -6.7815 -6.7815 -6.7117 -6.7117 -4.9897 -4.9897 -4.8154 -4.8154 -4.6147 -4.6147 -4.5032 -4.5032 -1.2744 -1.2744 2.4133 2.4133 6.0925 6.0925 6.2735 6.2735 6.9250 6.9250 7.7188 7.7188 8.0351 8.0351 8.2394 8.2394 10.1668 10.1668 10.2922 10.2922 k =-0.3736 0.5105-0.0000 ( 3476 PWs) bands (ev): -20.0521 -20.0521 -20.0405 -20.0405 -6.7834 -6.7834 -6.7146 -6.7146 -4.9954 -4.9954 -4.8194 -4.8194 -4.6125 -4.6125 -4.5017 -4.5017 -1.2641 -1.2641 2.4404 2.4404 6.0390 6.0390 6.2575 6.2575 6.9400 6.9400 7.6329 7.6329 8.0803 8.0803 8.2924 8.2924 10.1296 10.1296 10.2960 10.2960 k =-0.3657 0.5293-0.0000 ( 3464 PWs) bands (ev): -20.0506 -20.0506 -20.0416 -20.0416 -6.7851 -6.7851 -6.7177 -6.7177 -5.0005 -5.0005 -4.8239 -4.8239 -4.6108 -4.6108 -4.5000 -4.5000 -1.2537 -1.2537 2.4676 2.4676 5.9834 5.9834 6.2421 6.2421 6.9570 6.9570 7.5456 7.5456 8.1339 8.1339 8.3486 8.3486 10.0761 10.0761 10.3212 10.3212 k =-0.3578 0.5480-0.0000 ( 3466 PWs) bands (ev): -20.0491 -20.0491 -20.0428 -20.0428 -6.7867 -6.7867 -6.7207 -6.7207 -5.0049 -5.0049 -4.8289 -4.8289 -4.6096 -4.6096 -4.4978 -4.4978 -1.2433 -1.2433 2.4948 2.4948 5.9263 5.9263 6.2275 6.2275 6.9759 6.9759 7.4606 7.4606 8.1919 8.1919 8.4080 8.4080 10.0193 10.0193 10.3543 10.3543 k =-0.3499 0.5667-0.0000 ( 3464 PWs) bands (ev): -20.0475 -20.0475 -20.0441 -20.0441 -6.7882 -6.7882 -6.7238 -6.7238 -5.0086 -5.0086 -4.8343 -4.8343 -4.6089 -4.6089 -4.4954 -4.4954 -1.2329 -1.2329 2.5216 2.5216 5.8681 5.8681 6.2139 6.2139 6.9969 6.9969 7.3795 7.3795 8.2528 8.2528 8.4702 8.4702 9.9633 9.9633 10.3901 10.3901 k =-0.3420 0.5854-0.0000 ( 3458 PWs) bands (ev): -20.0458 -20.0458 -20.0454 -20.0454 -6.7895 -6.7895 -6.7268 -6.7268 -5.0117 -5.0117 -4.8401 -4.8401 -4.6088 -4.6088 -4.4926 -4.4926 -1.2228 -1.2228 2.5477 2.5477 5.8092 5.8092 6.2014 6.2014 7.0198 7.0198 7.3032 7.3032 8.3154 8.3154 8.5352 8.5352 9.9094 9.9094 10.4236 10.4236 k =-0.3341 0.6041-0.0000 ( 3462 PWs) bands (ev): -20.0467 -20.0467 -20.0441 -20.0441 -6.7907 -6.7907 -6.7297 -6.7297 -5.0140 -5.0140 -4.8461 -4.8461 -4.6092 -4.6092 -4.4895 -4.4895 -1.2130 -1.2130 2.5728 2.5728 5.7502 5.7502 6.1901 6.1901 7.0442 7.0442 7.2324 7.2324 8.3790 8.3790 8.6025 8.6025 9.8582 9.8582 10.4395 10.4395 k =-0.3262 0.6228-0.0000 ( 3456 PWs) bands (ev): -20.0481 -20.0481 -20.0424 -20.0424 -6.7918 -6.7918 -6.7324 -6.7324 -5.0156 -5.0156 -4.8524 -4.8524 -4.6102 -4.6102 -4.4861 -4.4861 -1.2036 -1.2036 2.5968 2.5968 5.6914 5.6914 6.1802 6.1802 7.0689 7.0689 7.1689 7.1689 8.4428 8.4428 8.6721 8.6721 9.8102 9.8102 10.4171 10.4171 k =-0.3183 0.6415-0.0000 ( 3468 PWs) bands (ev): -20.0496 -20.0496 -20.0406 -20.0406 -6.7929 -6.7929 -6.7348 -6.7348 -5.0164 -5.0164 -4.8588 -4.8588 -4.6116 -4.6116 -4.4825 -4.4825 -1.1948 -1.1948 2.6192 2.6192 5.6333 5.6333 6.1717 6.1717 7.0805 7.0805 7.1261 7.1261 8.5059 8.5059 8.7437 8.7437 9.7654 9.7654 10.3764 10.3764 k =-0.3104 0.6603-0.0000 ( 3459 PWs) bands (ev): -20.0511 -20.0511 -20.0388 -20.0388 -6.7940 -6.7940 -6.7369 -6.7369 -5.0166 -5.0166 -4.8652 -4.8652 -4.6136 -4.6136 -4.4787 -4.4787 -1.1867 -1.1867 2.6398 2.6398 5.5763 5.5763 6.1646 6.1646 7.0429 7.0429 7.1402 7.1402 8.5674 8.5674 8.8170 8.8170 9.7242 9.7242 10.3334 10.3334 k =-0.3025 0.6790-0.0000 ( 3455 PWs) bands (ev): -20.0527 -20.0527 -20.0370 -20.0370 -6.7952 -6.7952 -6.7384 -6.7384 -5.0160 -5.0160 -4.8717 -4.8717 -4.6161 -4.6161 -4.4747 -4.4747 -1.1794 -1.1794 2.6585 2.6585 5.5208 5.5208 6.1592 6.1592 6.9975 6.9975 7.1701 7.1701 8.6263 8.6263 8.8917 8.8917 9.6865 9.6865 10.2925 10.2925 k =-0.2946 0.6977-0.0000 ( 3457 PWs) bands (ev): -20.0543 -20.0543 -20.0352 -20.0352 -6.7965 -6.7965 -6.7393 -6.7393 -5.0147 -5.0147 -4.8781 -4.8781 -4.6189 -4.6189 -4.4707 -4.4707 -1.1731 -1.1731 2.6748 2.6748 5.4673 5.4673 6.1554 6.1554 6.9568 6.9568 7.2030 7.2030 8.6814 8.6814 8.9677 8.9677 9.6526 9.6526 10.2552 10.2552 k =-0.2946 0.6977-0.0000 ( 3457 PWs) bands (ev): -20.0543 -20.0543 -20.0352 -20.0352 -6.7965 -6.7965 -6.7393 -6.7393 -5.0147 -5.0147 -4.8781 -4.8781 -4.6189 -4.6189 -4.4707 -4.4707 -1.1731 -1.1731 2.6748 2.6748 5.4673 5.4673 6.1554 6.1554 6.9568 6.9568 7.2030 7.2030 8.6814 8.6814 8.9677 8.9677 9.6526 9.6526 10.2552 10.2552 k =-0.2946 0.6977 0.0204 ( 3459 PWs) bands (ev): -20.0542 -20.0542 -20.0352 -20.0352 -6.7965 -6.7965 -6.7394 -6.7394 -5.0150 -5.0150 -4.8778 -4.8778 -4.6194 -4.6194 -4.4710 -4.4710 -1.1721 -1.1721 2.6715 2.6715 5.4688 5.4688 6.1512 6.1512 6.9598 6.9598 7.2019 7.2019 8.6893 8.6893 8.9644 8.9644 9.6569 9.6569 10.2400 10.2400 k =-0.2946 0.6977 0.0409 ( 3455 PWs) bands (ev): -20.0541 -20.0541 -20.0351 -20.0351 -6.7965 -6.7965 -6.7398 -6.7398 -5.0157 -5.0157 -4.8771 -4.8771 -4.6207 -4.6207 -4.4721 -4.4721 -1.1693 -1.1693 2.6616 2.6616 5.4734 5.4734 6.1388 6.1388 6.9685 6.9685 7.1986 7.1986 8.7126 8.7126 8.9547 8.9547 9.6696 9.6696 10.1982 10.1982 k =-0.2946 0.6977 0.0613 ( 3451 PWs) bands (ev): -20.0538 -20.0538 -20.0349 -20.0349 -6.7965 -6.7965 -6.7403 -6.7403 -5.0169 -5.0169 -4.8759 -4.8759 -4.6230 -4.6230 -4.4738 -4.4738 -1.1645 -1.1645 2.6451 2.6451 5.4809 5.4809 6.1191 6.1191 6.9827 6.9827 7.1931 7.1931 8.7506 8.7506 8.9397 8.9397 9.6894 9.6894 10.1374 10.1374 k =-0.2946 0.6977 0.0817 ( 3463 PWs) bands (ev): -20.0535 -20.0535 -20.0347 -20.0347 -6.7966 -6.7966 -6.7411 -6.7411 -5.0185 -5.0185 -4.8744 -4.8744 -4.6261 -4.6261 -4.4763 -4.4763 -1.1579 -1.1579 2.6222 2.6222 5.4913 5.4913 6.0934 6.0934 7.0016 7.0016 7.1856 7.1856 8.8019 8.8019 8.9208 8.9208 9.7148 9.7148 10.0651 10.0651 k =-0.2946 0.6977 0.1022 ( 3465 PWs) bands (ev): -20.0530 -20.0530 -20.0344 -20.0344 -6.7967 -6.7967 -6.7422 -6.7422 -5.0204 -5.0204 -4.8724 -4.8724 -4.6300 -4.6300 -4.4793 -4.4793 -1.1493 -1.1493 2.5929 2.5929 5.5045 5.5045 6.0630 6.0630 7.0247 7.0247 7.1763 7.1763 8.8643 8.8643 8.8999 8.8999 9.7436 9.7436 9.9874 9.9874 k =-0.2946 0.6977 0.1226 ( 3463 PWs) bands (ev): -20.0525 -20.0525 -20.0340 -20.0340 -6.7968 -6.7968 -6.7434 -6.7434 -5.0227 -5.0227 -4.8701 -4.8701 -4.6347 -4.6347 -4.4830 -4.4830 -1.1388 -1.1388 2.5575 2.5575 5.5202 5.5202 6.0294 6.0294 7.0509 7.0509 7.1658 7.1658 8.8754 8.8754 8.9386 8.9386 9.7709 9.7709 9.9110 9.9110 k =-0.2946 0.6977 0.1430 ( 3469 PWs) bands (ev): -20.0518 -20.0518 -20.0336 -20.0336 -6.7969 -6.7969 -6.7449 -6.7449 -5.0253 -5.0253 -4.8676 -4.8676 -4.6401 -4.6401 -4.4872 -4.4872 -1.1265 -1.1265 2.5160 2.5160 5.5384 5.5384 5.9939 5.9939 7.0777 7.0777 7.1563 7.1563 8.8527 8.8527 9.0182 9.0182 9.7727 9.7727 9.8614 9.8614 k =-0.2946 0.6977 0.1635 ( 3469 PWs) bands (ev): -20.0511 -20.0511 -20.0331 -20.0331 -6.7971 -6.7971 -6.7466 -6.7466 -5.0281 -5.0281 -4.8649 -4.8649 -4.6461 -4.6461 -4.4919 -4.4919 -1.1122 -1.1122 2.4689 2.4689 5.5586 5.5586 5.9576 5.9576 7.0965 7.0965 7.1559 7.1559 8.8305 8.8305 9.1021 9.1021 9.7155 9.7155 9.8736 9.8736 k =-0.2946 0.6977 0.1839 ( 3469 PWs) bands (ev): -20.0503 -20.0503 -20.0326 -20.0326 -6.7973 -6.7973 -6.7485 -6.7485 -5.0310 -5.0310 -4.8621 -4.8621 -4.6528 -4.6528 -4.4970 -4.4970 -1.0960 -1.0960 2.4163 2.4163 5.5806 5.5806 5.9214 5.9214 7.0946 7.0946 7.1773 7.1773 8.8098 8.8098 9.1852 9.1852 9.6449 9.6449 9.9047 9.9047 k =-0.2946 0.6977 0.2043 ( 3467 PWs) bands (ev): -20.0494 -20.0494 -20.0320 -20.0320 -6.7976 -6.7976 -6.7506 -6.7506 -5.0341 -5.0341 -4.8592 -4.8592 -4.6600 -4.6600 -4.5024 -4.5024 -1.0780 -1.0780 2.3586 2.3586 5.6042 5.6042 5.8862 5.8862 7.0799 7.0799 7.2125 7.2125 8.7911 8.7911 9.2572 9.2572 9.5862 9.5862 9.9381 9.9381 k =-0.2946 0.6977 0.2248 ( 3461 PWs) bands (ev): -20.0485 -20.0485 -20.0314 -20.0314 -6.7980 -6.7980 -6.7529 -6.7529 -5.0372 -5.0372 -4.8564 -4.8564 -4.6675 -4.6675 -4.5081 -4.5081 -1.0580 -1.0580 2.2961 2.2961 5.6288 5.6288 5.8526 5.8526 7.0606 7.0606 7.2528 7.2528 8.7749 8.7749 9.2942 9.2942 9.5644 9.5644 9.9704 9.9704 k =-0.2946 0.6977 0.2452 ( 3469 PWs) bands (ev): -20.0474 -20.0474 -20.0307 -20.0307 -6.7985 -6.7985 -6.7554 -6.7554 -5.0404 -5.0404 -4.8536 -4.8536 -4.6755 -4.6755 -4.5141 -4.5141 -1.0360 -1.0360 2.2292 2.2292 5.6542 5.6542 5.8209 5.8209 7.0392 7.0392 7.2958 7.2958 8.7613 8.7613 9.2756 9.2756 9.5999 9.5999 10.0005 10.0005 k =-0.2946 0.6977 0.2656 ( 3471 PWs) bands (ev): -20.0463 -20.0463 -20.0301 -20.0301 -6.7990 -6.7990 -6.7580 -6.7580 -5.0435 -5.0435 -4.8510 -4.8510 -4.6837 -4.6837 -4.5202 -4.5202 -1.0122 -1.0122 2.1583 2.1583 5.6796 5.6796 5.7915 5.7915 7.0169 7.0169 7.3400 7.3400 8.7506 8.7506 9.2228 9.2228 9.6705 9.6705 10.0277 10.0277 k =-0.2946 0.6977 0.2861 ( 3473 PWs) bands (ev): -20.0452 -20.0452 -20.0294 -20.0294 -6.7997 -6.7997 -6.7608 -6.7608 -5.0466 -5.0466 -4.8485 -4.8485 -4.6920 -4.6920 -4.5263 -4.5263 -0.9864 -0.9864 2.0839 2.0839 5.7042 5.7042 5.7652 5.7652 6.9944 6.9944 7.3846 7.3846 8.7427 8.7427 9.1594 9.1594 9.7523 9.7523 10.0520 10.0520 k =-0.2946 0.6977 0.3065 ( 3482 PWs) bands (ev): -20.0440 -20.0440 -20.0286 -20.0286 -6.8004 -6.8004 -6.7638 -6.7638 -5.0495 -5.0495 -4.8464 -4.8464 -4.7004 -4.7004 -4.5324 -4.5324 -0.9587 -0.9587 2.0063 2.0063 5.7226 5.7226 5.7469 5.7469 6.9723 6.9723 7.4286 7.4286 8.7376 8.7376 9.0944 9.0944 9.8358 9.8358 10.0735 10.0735 k =-0.2946 0.6977 0.3269 ( 3484 PWs) bands (ev): -20.0428 -20.0428 -20.0279 -20.0279 -6.8012 -6.8012 -6.7668 -6.7668 -5.0523 -5.0523 -4.8446 -4.8446 -4.7088 -4.7088 -4.5384 -4.5384 -0.9291 -0.9291 1.9259 1.9259 5.7122 5.7122 5.7585 5.7585 6.9512 6.9512 7.4710 7.4710 8.7351 8.7351 9.0318 9.0318 9.9174 9.9174 10.0927 10.0927 k =-0.2946 0.6977 0.3474 ( 3484 PWs) bands (ev): -20.0415 -20.0415 -20.0272 -20.0272 -6.8021 -6.8021 -6.7700 -6.7700 -5.0550 -5.0550 -4.8432 -4.8432 -4.7170 -4.7170 -4.5443 -4.5443 -0.8975 -0.8975 1.8432 1.8432 5.6936 5.6936 5.7791 5.7791 6.9319 6.9319 7.5108 7.5108 8.7349 8.7349 8.9734 8.9734 9.9954 9.9954 10.1103 10.1103 k =-0.2946 0.6977 0.3678 ( 3488 PWs) bands (ev): -20.0403 -20.0403 -20.0264 -20.0264 -6.8032 -6.8032 -6.7733 -6.7733 -5.0574 -5.0574 -4.8423 -4.8423 -4.7251 -4.7251 -4.5499 -4.5499 -0.8639 -0.8639 1.7585 1.7585 5.6764 5.6764 5.7985 5.7985 6.9149 6.9149 7.5468 7.5468 8.7369 8.7369 8.9206 8.9206 10.0687 10.0687 10.1276 10.1276 k =-0.2946 0.6977 0.3882 ( 3482 PWs) bands (ev): -20.0390 -20.0390 -20.0257 -20.0257 -6.8043 -6.8043 -6.7767 -6.7767 -5.0596 -5.0596 -4.8419 -4.8419 -4.7328 -4.7328 -4.5553 -4.5553 -0.8284 -0.8284 1.6723 1.6723 5.6611 5.6611 5.8153 5.8153 6.9009 6.9009 7.5778 7.5778 8.7407 8.7407 8.8746 8.8746 10.1296 10.1296 10.1534 10.1534 k =-0.2946 0.6977 0.4087 ( 3480 PWs) bands (ev): -20.0377 -20.0377 -20.0250 -20.0250 -6.8055 -6.8055 -6.7800 -6.7800 -5.0616 -5.0616 -4.8421 -4.8421 -4.7402 -4.7402 -4.5603 -4.5603 -0.7908 -0.7908 1.5849 1.5849 5.6480 5.6480 5.8291 5.8291 6.8903 6.8903 7.6027 7.6027 8.7459 8.7459 8.8364 8.8364 10.1544 10.1544 10.2123 10.2123 k =-0.2946 0.6977 0.4291 ( 3480 PWs) bands (ev): -20.0363 -20.0363 -20.0243 -20.0243 -6.8068 -6.8068 -6.7835 -6.7835 -5.0634 -5.0634 -4.8428 -4.8428 -4.7471 -4.7471 -4.5649 -4.5649 -0.7513 -0.7513 1.4966 1.4966 5.6368 5.6368 5.8395 5.8395 6.8836 6.8836 7.6206 7.6206 8.7515 8.7515 8.8072 8.8072 10.1725 10.1725 10.2761 10.2761 k =-0.2946 0.6977 0.4495 ( 3480 PWs) bands (ev): -20.0350 -20.0350 -20.0236 -20.0236 -6.8081 -6.8081 -6.7868 -6.7868 -5.0649 -5.0649 -4.8441 -4.8441 -4.7536 -4.7536 -4.5691 -4.5691 -0.7098 -0.7098 1.4078 1.4078 5.6276 5.6276 5.8462 5.8462 6.8811 6.8811 7.6307 7.6307 8.7555 8.7555 8.7890 8.7890 10.1914 10.1914 10.3387 10.3387 k =-0.2946 0.6977 0.4700 ( 3484 PWs) bands (ev): -20.0338 -20.0338 -20.0230 -20.0230 -6.8095 -6.8095 -6.7902 -6.7902 -5.0661 -5.0661 -4.8459 -4.8459 -4.7595 -4.7595 -4.5729 -4.5729 -0.6663 -0.6663 1.3187 1.3187 5.6203 5.6203 5.8492 5.8492 6.8829 6.8829 7.6328 7.6328 8.7543 8.7543 8.7848 8.7848 10.2119 10.2119 10.4002 10.4002 k =-0.2946 0.6977 0.4904 ( 3482 PWs) bands (ev): -20.0325 -20.0325 -20.0224 -20.0224 -6.8109 -6.8109 -6.7935 -6.7935 -5.0671 -5.0671 -4.8481 -4.8481 -4.7651 -4.7651 -4.5763 -4.5763 -0.6208 -0.6208 1.2296 1.2296 5.6147 5.6147 5.8487 5.8487 6.8890 6.8890 7.6272 7.6272 8.7516 8.7516 8.7902 8.7902 10.2347 10.2347 10.4611 10.4611 k =-0.2946 0.6977 0.5108 ( 3482 PWs) bands (ev): -20.0312 -20.0312 -20.0219 -20.0219 -6.8123 -6.8123 -6.7967 -6.7967 -5.0678 -5.0678 -4.8507 -4.8507 -4.7701 -4.7701 -4.5792 -4.5792 -0.5733 -0.5733 1.1407 1.1407 5.6108 5.6108 5.8448 5.8448 6.8991 6.8991 7.6145 7.6145 8.7525 8.7525 8.7989 8.7989 10.2601 10.2601 10.5215 10.5215 k =-0.2946 0.6977 0.5313 ( 3484 PWs) bands (ev): -20.0300 -20.0300 -20.0214 -20.0214 -6.8137 -6.8137 -6.7998 -6.7998 -5.0684 -5.0684 -4.8536 -4.8536 -4.7747 -4.7747 -4.5817 -4.5817 -0.5237 -0.5237 1.0523 1.0523 5.6085 5.6085 5.8379 5.8379 6.9131 6.9131 7.5955 7.5955 8.7577 8.7577 8.8084 8.8084 10.2882 10.2882 10.5817 10.5817 k =-0.2946 0.6977 0.5517 ( 3480 PWs) bands (ev): -20.0289 -20.0289 -20.0210 -20.0210 -6.8151 -6.8151 -6.8027 -6.8027 -5.0687 -5.0687 -4.8566 -4.8566 -4.7789 -4.7789 -4.5838 -4.5838 -0.4721 -0.4721 0.9646 0.9646 5.6077 5.6077 5.8286 5.8286 6.9306 6.9306 7.5713 7.5713 8.7664 8.7664 8.8182 8.8182 10.3192 10.3192 10.6413 10.6413 k =-0.2946 0.6977 0.5721 ( 3486 PWs) bands (ev): -20.0278 -20.0278 -20.0206 -20.0206 -6.8164 -6.8164 -6.8055 -6.8055 -5.0688 -5.0688 -4.8597 -4.8597 -4.7827 -4.7827 -4.5855 -4.5855 -0.4184 -0.4184 0.8778 0.8778 5.6084 5.6084 5.8172 5.8172 6.9512 6.9512 7.5430 7.5430 8.7775 8.7775 8.8277 8.8277 10.3532 10.3532 10.6995 10.6995 k =-0.2946 0.6977 0.5926 ( 3482 PWs) bands (ev): -20.0267 -20.0267 -20.0203 -20.0203 -6.8176 -6.8176 -6.8081 -6.8081 -5.0688 -5.0688 -4.8627 -4.8627 -4.7862 -4.7862 -4.5869 -4.5869 -0.3627 -0.3627 0.7920 0.7920 5.6105 5.6105 5.8043 5.8043 6.9744 6.9744 7.5115 7.5115 8.7900 8.7900 8.8368 8.8368 10.3902 10.3902 10.7549 10.7549 k =-0.2946 0.6977 0.6130 ( 3478 PWs) bands (ev): -20.0257 -20.0257 -20.0201 -20.0201 -6.8187 -6.8187 -6.8104 -6.8104 -5.0687 -5.0687 -4.8656 -4.8656 -4.7893 -4.7893 -4.5881 -4.5881 -0.3050 -0.3050 0.7074 0.7074 5.6139 5.6139 5.7903 5.7903 7.0001 7.0001 7.4778 7.4778 8.8029 8.8029 8.8450 8.8450 10.4301 10.4301 10.8051 10.8051 k =-0.2946 0.6977 0.6334 ( 3480 PWs) bands (ev): -20.0248 -20.0248 -20.0199 -20.0199 -6.8197 -6.8197 -6.8125 -6.8125 -5.0685 -5.0685 -4.8682 -4.8682 -4.7921 -4.7921 -4.5889 -4.5889 -0.2453 -0.2453 0.6241 0.6241 5.6186 5.6186 5.7758 5.7758 7.0278 7.0278 7.4425 7.4425 8.8156 8.8156 8.8523 8.8523 10.4726 10.4726 10.8462 10.8462 k =-0.2946 0.6977 0.6539 ( 3481 PWs) bands (ev): -20.0239 -20.0239 -20.0199 -20.0199 -6.8206 -6.8206 -6.8144 -6.8144 -5.0683 -5.0683 -4.8705 -4.8705 -4.7945 -4.7945 -4.5896 -4.5896 -0.1836 -0.1836 0.5422 0.5422 5.6243 5.6243 5.7612 5.7612 7.0572 7.0572 7.4063 7.4063 8.8274 8.8274 8.8584 8.8584 10.5177 10.5177 10.8736 10.8736 k =-0.2946 0.6977 0.6743 ( 3481 PWs) bands (ev): -20.0232 -20.0232 -20.0199 -20.0199 -6.8213 -6.8213 -6.8159 -6.8159 -5.0681 -5.0681 -4.8725 -4.8725 -4.7964 -4.7964 -4.5901 -4.5901 -0.1199 -0.1199 0.4620 0.4620 5.6310 5.6310 5.7468 5.7468 7.0881 7.0881 7.3695 7.3695 8.8379 8.8379 8.8632 8.8632 10.5649 10.5649 10.8825 10.8825 k =-0.2946 0.6977 0.6947 ( 3477 PWs) bands (ev): -20.0225 -20.0225 -20.0200 -20.0200 -6.8219 -6.8219 -6.8171 -6.8171 -5.0679 -5.0679 -4.8740 -4.8740 -4.7980 -4.7980 -4.5904 -4.5904 -0.0544 -0.0544 0.3834 0.3834 5.6382 5.6382 5.7334 5.7334 7.1203 7.1203 7.3326 7.3326 8.8469 8.8469 8.8666 8.8666 10.6137 10.6137 10.8721 10.8721 k =-0.2946 0.6977 0.7152 ( 3473 PWs) bands (ev): -20.0218 -20.0218 -20.0202 -20.0202 -6.8222 -6.8222 -6.8181 -6.8181 -5.0677 -5.0677 -4.8752 -4.8752 -4.7991 -4.7991 -4.5907 -4.5907 0.0128 0.0128 0.3069 0.3069 5.6454 5.6454 5.7217 5.7217 7.1537 7.1537 7.2958 7.2958 8.8540 8.8540 8.8686 8.8686 10.6634 10.6634 10.8453 10.8453 k =-0.2946 0.6977 0.7356 ( 3479 PWs) bands (ev): -20.0213 -20.0213 -20.0205 -20.0205 -6.8225 -6.8225 -6.8186 -6.8186 -5.0676 -5.0676 -4.8759 -4.8759 -4.7998 -4.7998 -4.5908 -4.5908 0.0808 0.0808 0.2333 0.2333 5.6512 5.6512 5.7131 5.7131 7.1880 7.1880 7.2595 7.2595 8.8588 8.8588 8.8693 8.8693 10.7130 10.7130 10.8074 10.8074 k =-0.2946 0.6977 0.7560 ( 3486 PWs) bands (ev): -20.0209 -20.0209 -20.0208 -20.0208 -6.8225 -6.8225 -6.8188 -6.8188 -5.0675 -5.0675 -4.8761 -4.8761 -4.8001 -4.8001 -4.5909 -4.5909 0.1329 0.1329 0.1793 0.1793 5.6536 5.6536 5.7098 5.7098 7.2196 7.2196 7.2271 7.2271 8.8606 8.8606 8.8693 8.8693 10.7551 10.7551 10.7688 10.7688 k =-0.2946 0.6977 0.7560 ( 3486 PWs) bands (ev): -20.0209 -20.0209 -20.0208 -20.0208 -6.8225 -6.8225 -6.8188 -6.8188 -5.0675 -5.0675 -4.8761 -4.8761 -4.8001 -4.8001 -4.5909 -4.5909 0.1329 0.1329 0.1793 0.1793 5.6536 5.6536 5.7098 5.7098 7.2196 7.2196 7.2271 7.2271 8.8606 8.8606 8.8693 8.8693 10.7551 10.7551 10.7688 10.7688 k =-0.3025 0.6790 0.7560 ( 3486 PWs) bands (ev): -20.0209 -20.0209 -20.0209 -20.0209 -6.8228 -6.8228 -6.8193 -6.8193 -5.0706 -5.0706 -4.8807 -4.8807 -4.7944 -4.7944 -4.5854 -4.5854 0.1423 0.1423 0.1904 0.1904 5.6290 5.6290 5.6835 5.6835 7.2288 7.2288 7.2355 7.2355 8.8555 8.8555 8.8630 8.8630 10.6706 10.6706 10.6820 10.6820 k =-0.3104 0.6603 0.7560 ( 3494 PWs) bands (ev): -20.0211 -20.0211 -20.0210 -20.0210 -6.8230 -6.8230 -6.8198 -6.8198 -5.0733 -5.0733 -4.8862 -4.8862 -4.7874 -4.7874 -4.5802 -4.5802 0.1521 0.1521 0.2016 0.2016 5.6052 5.6052 5.6581 5.6581 7.2378 7.2378 7.2438 7.2438 8.8482 8.8482 8.8548 8.8548 10.5801 10.5801 10.5900 10.5900 k =-0.3183 0.6415 0.7560 ( 3494 PWs) bands (ev): -20.0212 -20.0212 -20.0212 -20.0212 -6.8232 -6.8232 -6.8203 -6.8203 -5.0756 -5.0756 -4.8923 -4.8923 -4.7795 -4.7795 -4.5751 -4.5751 0.1623 0.1623 0.2131 0.2131 5.5824 5.5824 5.6337 5.6337 7.2464 7.2464 7.2519 7.2519 8.8395 8.8395 8.8455 8.8455 10.4864 10.4864 10.4952 10.4952 k =-0.3262 0.6228 0.7560 ( 3492 PWs) bands (ev): -20.0213 -20.0213 -20.0213 -20.0213 -6.8234 -6.8234 -6.8207 -6.8207 -5.0775 -5.0775 -4.8988 -4.8988 -4.7710 -4.7710 -4.5703 -4.5703 0.1728 0.1728 0.2245 0.2245 5.5608 5.5608 5.6107 5.6107 7.2544 7.2544 7.2595 7.2595 8.8303 8.8303 8.8359 8.8359 10.3910 10.3910 10.3990 10.3990 k =-0.3341 0.6041 0.7560 ( 3492 PWs) bands (ev): -20.0214 -20.0214 -20.0214 -20.0214 -6.8236 -6.8236 -6.8211 -6.8211 -5.0791 -5.0791 -4.9055 -4.9055 -4.7619 -4.7619 -4.5657 -4.5657 0.1835 0.1835 0.2360 0.2360 5.5407 5.5407 5.5893 5.5893 7.2613 7.2613 7.2662 7.2662 8.8215 8.8215 8.8269 8.8269 10.2951 10.2951 10.3024 10.3024 k =-0.3420 0.5854 0.7560 ( 3500 PWs) bands (ev): -20.0216 -20.0216 -20.0216 -20.0216 -6.8237 -6.8237 -6.8215 -6.8215 -5.0802 -5.0802 -4.9123 -4.9123 -4.7524 -4.7524 -4.5614 -4.5614 0.1943 0.1943 0.2472 0.2472 5.5222 5.5222 5.5695 5.5695 7.2669 7.2669 7.2717 7.2717 8.8141 8.8141 8.8193 8.8193 10.1995 10.1995 10.2063 10.2063 k =-0.3499 0.5667 0.7560 ( 3504 PWs) bands (ev): -20.0218 -20.0218 -20.0217 -20.0217 -6.8239 -6.8239 -6.8218 -6.8218 -5.0809 -5.0809 -4.9191 -4.9191 -4.7426 -4.7426 -4.5574 -4.5574 0.2052 0.2052 0.2582 0.2582 5.5055 5.5055 5.5516 5.5516 7.2707 7.2707 7.2756 7.2756 8.8090 8.8090 8.8142 8.8142 10.1051 10.1051 10.1113 10.1113 k =-0.3578 0.5480 0.7560 ( 3508 PWs) bands (ev): -20.0219 -20.0219 -20.0219 -20.0219 -6.8240 -6.8240 -6.8222 -6.8222 -5.0812 -5.0812 -4.9260 -4.9260 -4.7326 -4.7326 -4.5537 -4.5537 0.2160 0.2160 0.2689 0.2689 5.4908 5.4908 5.5357 5.5357 7.2723 7.2723 7.2774 7.2774 8.8072 8.8072 8.8125 8.8125 10.0122 10.0122 10.0179 10.0179 k =-0.3657 0.5293 0.7560 ( 3500 PWs) bands (ev): -20.0221 -20.0221 -20.0221 -20.0221 -6.8242 -6.8242 -6.8225 -6.8225 -5.0812 -5.0812 -4.9327 -4.9327 -4.7224 -4.7224 -4.5504 -4.5504 0.2267 0.2267 0.2791 0.2791 5.4782 5.4782 5.5219 5.5219 7.2715 7.2715 7.2770 7.2770 8.8095 8.8095 8.8151 8.8151 9.9217 9.9217 9.9268 9.9268 k =-0.3736 0.5105 0.7560 ( 3496 PWs) bands (ev): -20.0222 -20.0222 -20.0222 -20.0222 -6.8243 -6.8243 -6.8228 -6.8228 -5.0807 -5.0807 -4.9394 -4.9394 -4.7122 -4.7122 -4.5475 -4.5475 0.2372 0.2372 0.2888 0.2888 5.4678 5.4678 5.5102 5.5102 7.2679 7.2679 7.2738 7.2738 8.8169 8.8169 8.8227 8.8227 9.8338 9.8338 9.8384 9.8384 k =-0.3815 0.4918 0.7560 ( 3496 PWs) bands (ev): -20.0224 -20.0224 -20.0224 -20.0224 -6.8244 -6.8244 -6.8232 -6.8232 -5.0799 -5.0799 -4.9460 -4.9460 -4.7018 -4.7018 -4.5449 -4.5449 0.2474 0.2474 0.2979 0.2979 5.4595 5.4595 5.5007 5.5007 7.2614 7.2614 7.2678 7.2678 8.8299 8.8299 8.8360 8.8360 9.7492 9.7492 9.7531 9.7531 k =-0.3894 0.4731 0.7560 ( 3492 PWs) bands (ev): -20.0226 -20.0226 -20.0226 -20.0226 -6.8246 -6.8246 -6.8235 -6.8235 -5.0786 -5.0786 -4.9525 -4.9525 -4.6915 -4.6915 -4.5428 -4.5428 0.2573 0.2573 0.3063 0.3063 5.4535 5.4535 5.4932 5.4932 7.2519 7.2519 7.2589 7.2589 8.8490 8.8490 8.8556 8.8556 9.6684 9.6684 9.6715 9.6715 k =-0.3973 0.4544 0.7560 ( 3496 PWs) bands (ev): -20.0227 -20.0227 -20.0227 -20.0227 -6.8247 -6.8247 -6.8238 -6.8238 -5.0771 -5.0771 -4.9589 -4.9589 -4.6811 -4.6811 -4.5412 -4.5412 0.2669 0.2669 0.3141 0.3141 5.4496 5.4496 5.4879 5.4879 7.2396 7.2396 7.2472 7.2472 8.8746 8.8746 8.8817 8.8817 9.5916 9.5916 9.5940 9.5940 k =-0.4052 0.4357 0.7560 ( 3500 PWs) bands (ev): -20.0229 -20.0229 -20.0229 -20.0229 -6.8249 -6.8249 -6.8240 -6.8240 -5.0752 -5.0752 -4.9652 -4.9652 -4.6709 -4.6709 -4.5400 -4.5400 0.2760 0.2760 0.3211 0.3211 5.4478 5.4478 5.4844 5.4844 7.2248 7.2248 7.2328 7.2328 8.9068 8.9068 8.9146 8.9146 9.5194 9.5194 9.5209 9.5209 k =-0.4131 0.4170 0.7560 ( 3502 PWs) bands (ev): -20.0231 -20.0231 -20.0231 -20.0231 -6.8250 -6.8250 -6.8243 -6.8243 -5.0729 -5.0729 -4.9714 -4.9714 -4.6607 -4.6607 -4.5393 -4.5393 0.2847 0.2847 0.3273 0.3273 5.4479 5.4479 5.4827 5.4827 7.2078 7.2078 7.2162 7.2162 8.9455 8.9455 8.9544 8.9544 9.4521 9.4521 9.4525 9.4525 k =-0.4210 0.3982 0.7560 ( 3506 PWs) bands (ev): -20.0232 -20.0232 -20.0232 -20.0232 -6.8252 -6.8252 -6.8246 -6.8246 -5.0704 -5.0704 -4.9774 -4.9774 -4.6508 -4.6508 -4.5392 -4.5392 0.2929 0.2929 0.3328 0.3328 5.4497 5.4497 5.4826 5.4826 7.1891 7.1891 7.1977 7.1977 8.9906 8.9906 9.0008 9.0008 9.3893 9.3893 9.3903 9.3903 k =-0.4289 0.3795 0.7560 ( 3510 PWs) bands (ev): -20.0233 -20.0233 -20.0233 -20.0233 -6.8253 -6.8253 -6.8248 -6.8248 -5.0675 -5.0675 -4.9833 -4.9833 -4.6410 -4.6410 -4.5396 -4.5396 0.3006 0.3006 0.3374 0.3374 5.4531 5.4531 5.4837 5.4837 7.1693 7.1693 7.1780 7.1780 9.0413 9.0413 9.0536 9.0536 9.3316 9.3316 9.3347 9.3347 k =-0.4368 0.3608 0.7560 ( 3502 PWs) bands (ev): -20.0235 -20.0235 -20.0235 -20.0235 -6.8255 -6.8255 -6.8250 -6.8250 -5.0644 -5.0644 -4.9891 -4.9891 -4.6315 -4.6315 -4.5405 -4.5405 0.3078 0.3078 0.3413 0.3413 5.4577 5.4577 5.4859 5.4859 7.1491 7.1491 7.1577 7.1577 9.0960 9.0960 9.1122 9.1122 9.2801 9.2801 9.2870 9.2870 k =-0.4447 0.3421 0.7560 ( 3506 PWs) bands (ev): -20.0236 -20.0236 -20.0236 -20.0236 -6.8256 -6.8256 -6.8253 -6.8253 -5.0610 -5.0610 -4.9948 -4.9948 -4.6223 -4.6223 -4.5421 -4.5421 0.3144 0.3144 0.3444 0.3444 5.4633 5.4633 5.4887 5.4887 7.1292 7.1292 7.1375 7.1375 9.1472 9.1472 9.1730 9.1730 9.2381 9.2381 9.2545 9.2545 k =-0.4526 0.3234 0.7560 ( 3500 PWs) bands (ev): -20.0237 -20.0237 -20.0237 -20.0237 -6.8257 -6.8257 -6.8254 -6.8254 -5.0574 -5.0574 -5.0004 -5.0004 -4.6134 -4.6134 -4.5442 -4.5442 0.3205 0.3205 0.3466 0.3466 5.4694 5.4694 5.4918 5.4918 7.1103 7.1103 7.1180 7.1180 9.1627 9.1627 9.1833 9.1833 9.2581 9.2581 9.2691 9.2691 k =-0.4605 0.3047 0.7560 ( 3500 PWs) bands (ev): -20.0238 -20.0238 -20.0238 -20.0238 -6.8258 -6.8258 -6.8256 -6.8256 -5.0536 -5.0536 -5.0059 -5.0059 -4.6049 -4.6049 -4.5469 -4.5469 0.3261 0.3261 0.3481 0.3481 5.4758 5.4758 5.4949 5.4949 7.0931 7.0931 7.1000 7.1000 9.1424 9.1424 9.1523 9.1523 9.3307 9.3307 9.3307 9.3307 k =-0.4684 0.2860 0.7560 ( 3504 PWs) bands (ev): -20.0238 -20.0238 -20.0238 -20.0238 -6.8259 -6.8259 -6.8257 -6.8257 -5.0495 -5.0495 -5.0113 -5.0113 -4.5968 -4.5968 -4.5501 -4.5501 0.3310 0.3310 0.3489 0.3489 5.4820 5.4820 5.4977 5.4977 7.0782 7.0782 7.0840 7.0840 9.1185 9.1185 9.1244 9.1244 9.4064 9.4064 9.4106 9.4106 k =-0.4763 0.2672 0.7560 ( 3516 PWs) bands (ev): -20.0239 -20.0239 -20.0239 -20.0239 -6.8260 -6.8260 -6.8259 -6.8259 -5.0453 -5.0453 -5.0165 -5.0165 -4.5892 -4.5892 -4.5540 -4.5540 0.3354 0.3354 0.3490 0.3490 5.4877 5.4877 5.4997 5.4997 7.0662 7.0662 7.0707 7.0707 9.0985 9.0985 9.1023 9.1023 9.4877 9.4877 9.4942 9.4942 k =-0.4842 0.2485 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8260 -6.8260 -6.8259 -6.8259 -5.0409 -5.0409 -5.0217 -5.0217 -4.5820 -4.5820 -4.5585 -4.5585 0.3392 0.3392 0.3483 0.3483 5.4926 5.4926 5.5007 5.5007 7.0575 7.0575 7.0606 7.0606 9.0839 9.0839 9.0862 9.0862 9.5706 9.5706 9.5782 9.5782 k =-0.4921 0.2298 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8260 -6.8260 -6.8260 -6.8260 -5.0363 -5.0363 -5.0267 -5.0267 -4.5753 -4.5753 -4.5635 -4.5635 0.3424 0.3424 0.3470 0.3470 5.4965 5.4965 5.5006 5.5006 7.0524 7.0524 7.0540 7.0540 9.0752 9.0752 9.0763 9.0763 9.6466 9.6466 9.6532 9.6532 k =-0.5000 0.2111 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8260 -6.8260 -6.8260 -6.8260 -5.0315 -5.0315 -5.0315 -5.0315 -4.5691 -4.5691 -4.5691 -4.5691 0.3450 0.3450 0.3450 0.3450 5.4992 5.4992 5.4992 5.4992 7.0513 7.0513 7.0513 7.0513 9.0727 9.0727 9.0727 9.0727 9.6870 9.6870 9.6870 9.6870 k =-0.5000 0.2111 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8260 -6.8260 -6.8260 -6.8260 -5.0315 -5.0315 -5.0315 -5.0315 -4.5691 -4.5691 -4.5691 -4.5691 0.3450 0.3450 0.3450 0.3450 5.4992 5.4992 5.4992 5.4992 7.0513 7.0513 7.0513 7.0513 9.0727 9.0727 9.0727 9.0727 9.6870 9.6870 9.6870 9.6870 k =-0.5000 0.2111 0.7356 ( 3520 PWs) bands (ev): -20.0247 -20.0247 -20.0233 -20.0233 -6.8276 -6.8276 -6.8240 -6.8240 -5.0361 -5.0361 -5.0263 -5.0263 -4.5732 -4.5732 -4.5653 -4.5653 0.2589 0.2589 0.4327 0.4327 5.4198 5.4198 5.5804 5.5804 7.0228 7.0228 7.0819 7.0819 9.0149 9.0149 9.1280 9.1280 9.6586 9.6586 9.7238 9.7238 k =-0.5000 0.2111 0.7152 ( 3516 PWs) bands (ev): -20.0256 -20.0256 -20.0228 -20.0228 -6.8287 -6.8287 -6.8216 -6.8216 -5.0401 -5.0401 -5.0204 -5.0204 -4.5774 -4.5774 -4.5617 -4.5617 0.1743 0.1743 0.5216 0.5216 5.3424 5.3424 5.6629 5.6629 6.9962 6.9962 7.1147 7.1147 8.9553 8.9553 9.1805 9.1805 9.6382 9.6382 9.7677 9.7677 k =-0.5000 0.2111 0.6947 ( 3522 PWs) bands (ev): -20.0265 -20.0265 -20.0223 -20.0223 -6.8294 -6.8294 -6.8188 -6.8188 -5.0434 -5.0434 -5.0139 -5.0139 -4.5818 -4.5818 -4.5582 -4.5582 0.0915 0.0915 0.6117 0.6117 5.2674 5.2674 5.7464 5.7464 6.9714 6.9714 7.1498 7.1498 8.8949 8.8949 9.2300 9.2300 9.6251 9.6251 9.7492 9.7492 k =-0.5000 0.2111 0.6743 ( 3520 PWs) bands (ev): -20.0275 -20.0275 -20.0219 -20.0219 -6.8297 -6.8297 -6.8156 -6.8156 -5.0460 -5.0460 -5.0069 -5.0069 -4.5864 -4.5864 -4.5550 -4.5550 0.0105 0.0105 0.7027 0.7027 5.1951 5.1951 5.8304 5.8304 6.9482 6.9482 7.1875 7.1875 8.8344 8.8344 9.2768 9.2768 9.6184 9.6184 9.7002 9.7002 k =-0.5000 0.2111 0.6539 ( 3518 PWs) bands (ev): -20.0286 -20.0286 -20.0216 -20.0216 -6.8295 -6.8295 -6.8120 -6.8120 -5.0480 -5.0480 -4.9992 -4.9992 -4.5911 -4.5911 -4.5519 -4.5519 -0.0686 -0.0686 0.7944 0.7944 5.1260 5.1260 5.9146 5.9146 6.9264 6.9264 7.2278 7.2278 8.7747 8.7747 9.3214 9.3214 9.6161 9.6161 9.6571 9.6571 k =-0.5000 0.2111 0.6334 ( 3514 PWs) bands (ev): -20.0297 -20.0297 -20.0213 -20.0213 -6.8290 -6.8290 -6.8081 -6.8081 -5.0492 -5.0492 -4.9910 -4.9910 -4.5961 -4.5961 -4.5490 -4.5490 -0.1458 -0.1458 0.8865 0.8865 5.0604 5.0604 5.9984 5.9984 6.9059 6.9059 7.2708 7.2708 8.7165 8.7165 9.3641 9.3641 9.6050 9.6050 9.6335 9.6335 k =-0.5000 0.2111 0.6130 ( 3506 PWs) bands (ev): -20.0309 -20.0309 -20.0212 -20.0212 -6.8280 -6.8280 -6.8039 -6.8039 -5.0498 -5.0498 -4.9823 -4.9823 -4.6011 -4.6011 -4.5463 -4.5463 -0.2208 -0.2208 0.9787 0.9787 4.9988 4.9988 6.0814 6.0814 6.8865 6.8865 7.3167 7.3167 8.6604 8.6604 9.4052 9.4052 9.5756 9.5756 9.6387 9.6387 k =-0.5000 0.2111 0.5926 ( 3504 PWs) bands (ev): -20.0322 -20.0322 -20.0211 -20.0211 -6.8267 -6.8267 -6.7993 -6.7993 -5.0497 -5.0497 -4.9731 -4.9731 -4.6064 -4.6064 -4.5438 -4.5438 -0.2937 -0.2937 1.0707 1.0707 4.9416 4.9416 6.1630 6.1630 6.8681 6.8681 7.3656 7.3656 8.6069 8.6069 9.4434 9.4434 9.5503 9.5503 9.6520 9.6520 k =-0.5000 0.2111 0.5721 ( 3504 PWs) bands (ev): -20.0336 -20.0336 -20.0212 -20.0212 -6.8250 -6.8250 -6.7945 -6.7945 -5.0489 -5.0489 -4.9635 -4.9635 -4.6117 -4.6117 -4.5414 -4.5414 -0.3645 -0.3645 1.1621 1.1621 4.8892 4.8892 6.2425 6.2425 6.8506 6.8506 7.4174 7.4174 8.5567 8.5567 9.4708 9.4708 9.5404 9.5404 9.6697 9.6697 k =-0.5000 0.2111 0.5517 ( 3500 PWs) bands (ev): -20.0350 -20.0350 -20.0213 -20.0213 -6.8231 -6.8231 -6.7895 -6.7895 -5.0475 -5.0475 -4.9534 -4.9534 -4.6171 -4.6171 -4.5391 -4.5391 -0.4330 -0.4330 1.2524 1.2524 4.8422 4.8422 6.3193 6.3193 6.8338 6.8338 7.4723 7.4723 8.5100 8.5100 9.4740 9.4740 9.5603 9.5603 9.6907 9.6907 k =-0.5000 0.2111 0.5313 ( 3496 PWs) bands (ev): -20.0364 -20.0364 -20.0214 -20.0214 -6.8208 -6.8208 -6.7843 -6.7843 -5.0454 -5.0454 -4.9430 -4.9430 -4.6226 -4.6226 -4.5370 -4.5370 -0.4993 -0.4993 1.3412 1.3412 4.8012 4.8012 6.3927 6.3927 6.8178 6.8178 7.5304 7.5304 8.4672 8.4672 9.4652 9.4652 9.5976 9.5976 9.7144 9.7144 k =-0.5000 0.2111 0.5108 ( 3500 PWs) bands (ev): -20.0379 -20.0379 -20.0217 -20.0217 -6.8183 -6.8183 -6.7790 -6.7790 -5.0426 -5.0426 -4.9323 -4.9323 -4.6282 -4.6282 -4.5350 -4.5350 -0.5633 -0.5633 1.4278 1.4278 4.7667 4.7667 6.4617 6.4617 6.8026 6.8026 7.5917 7.5917 8.4286 8.4286 9.4572 9.4572 9.6395 9.6395 9.7402 9.7402 k =-0.5000 0.2111 0.4904 ( 3500 PWs) bands (ev): -20.0394 -20.0394 -20.0220 -20.0220 -6.8155 -6.8155 -6.7735 -6.7735 -5.0392 -5.0392 -4.9213 -4.9213 -4.6337 -4.6337 -4.5331 -4.5331 -0.6250 -0.6250 1.5117 1.5117 4.7394 4.7394 6.5254 6.5254 6.7883 6.7883 7.6562 7.6562 8.3942 8.3942 9.4529 9.4529 9.6823 9.6823 9.7675 9.7675 k =-0.5000 0.2111 0.4700 ( 3500 PWs) bands (ev): -20.0409 -20.0409 -20.0223 -20.0223 -6.8126 -6.8126 -6.7680 -6.7680 -5.0351 -5.0351 -4.9102 -4.9102 -4.6393 -4.6393 -4.5313 -4.5313 -0.6843 -0.6843 1.5924 1.5924 4.7200 4.7200 6.5826 6.5826 6.7755 6.7755 7.7239 7.7239 8.3642 8.3642 9.4530 9.4530 9.7239 9.7239 9.7958 9.7958 k =-0.5000 0.2111 0.4495 ( 3498 PWs) bands (ev): -20.0425 -20.0425 -20.0227 -20.0227 -6.8095 -6.8095 -6.7625 -6.7625 -5.0305 -5.0305 -4.8989 -4.8989 -4.6448 -4.6448 -4.5296 -4.5296 -0.7413 -0.7413 1.6691 1.6691 4.7091 4.7091 6.6310 6.6310 6.7657 6.7657 7.7950 7.7950 8.3381 8.3381 9.4578 9.4578 9.7624 9.7624 9.8249 9.8249 k =-0.5000 0.2111 0.4291 ( 3484 PWs) bands (ev): -20.0440 -20.0440 -20.0231 -20.0231 -6.8063 -6.8063 -6.7569 -6.7569 -5.0254 -5.0254 -4.8877 -4.8877 -4.6502 -4.6502 -4.5279 -4.5279 -0.7958 -0.7958 1.7412 1.7412 4.7075 4.7075 6.6664 6.6664 6.7627 6.7627 7.8693 7.8693 8.3156 8.3156 9.4672 9.4672 9.7954 9.7954 9.8540 9.8540 k =-0.5000 0.2111 0.4087 ( 3480 PWs) bands (ev): -20.0456 -20.0456 -20.0236 -20.0236 -6.8030 -6.8030 -6.7515 -6.7515 -5.0197 -5.0197 -4.8765 -4.8765 -4.6554 -4.6554 -4.5263 -4.5263 -0.8480 -0.8480 1.8082 1.8082 4.7157 4.7157 6.6825 6.6825 6.7726 6.7726 7.9468 7.9468 8.2959 8.2959 9.4811 9.4811 9.8208 9.8208 9.8811 9.8811 k =-0.5000 0.2111 0.3882 ( 3480 PWs) bands (ev): -20.0471 -20.0471 -20.0241 -20.0241 -6.7997 -6.7997 -6.7460 -6.7460 -5.0135 -5.0135 -4.8656 -4.8656 -4.6603 -4.6603 -4.5247 -4.5247 -0.8977 -0.8977 1.8695 1.8695 4.7343 4.7343 6.6816 6.6816 6.7928 6.7928 8.0276 8.0276 8.2781 8.2781 9.4992 9.4992 9.8356 9.8356 9.9036 9.9036 k =-0.5000 0.2111 0.3678 ( 3478 PWs) bands (ev): -20.0486 -20.0486 -20.0247 -20.0247 -6.7963 -6.7963 -6.7407 -6.7407 -5.0068 -5.0068 -4.8551 -4.8551 -4.6650 -4.6650 -4.5232 -4.5232 -0.9450 -0.9450 1.9247 1.9247 4.7637 4.7637 6.6731 6.6731 6.8143 6.8143 8.1116 8.1116 8.2611 8.2611 9.5212 9.5212 9.8316 9.8316 9.9229 9.9229 k =-0.5000 0.2111 0.3474 ( 3478 PWs) bands (ev): -20.0501 -20.0501 -20.0252 -20.0252 -6.7929 -6.7929 -6.7356 -6.7356 -4.9998 -4.9998 -4.8451 -4.8451 -4.6691 -4.6691 -4.5216 -4.5216 -0.9898 -0.9898 1.9737 1.9737 4.8042 4.8042 6.6618 6.6618 6.8327 6.8327 8.1987 8.1987 8.2438 8.2438 9.5468 9.5468 9.7979 9.7979 9.9444 9.9444 k =-0.5000 0.2111 0.3269 ( 3474 PWs) bands (ev): -20.0516 -20.0516 -20.0258 -20.0258 -6.7896 -6.7896 -6.7306 -6.7306 -4.9923 -4.9923 -4.8359 -4.8359 -4.6727 -4.6727 -4.5201 -4.5201 -1.0321 -1.0321 2.0162 2.0162 4.8557 4.8557 6.6495 6.6495 6.8468 6.8468 8.2250 8.2250 8.2890 8.2890 9.5751 9.5751 9.7315 9.7315 9.9720 9.9720 k =-0.5000 0.2111 0.3065 ( 3474 PWs) bands (ev): -20.0530 -20.0530 -20.0264 -20.0264 -6.7864 -6.7864 -6.7258 -6.7258 -4.9846 -4.9846 -4.8277 -4.8277 -4.6756 -4.6756 -4.5187 -4.5187 -1.0720 -1.0720 2.0525 2.0525 4.9183 4.9183 6.6369 6.6369 6.8566 6.8566 8.2042 8.2042 8.3822 8.3822 9.5983 9.5983 9.6445 9.6445 10.0069 10.0069 k =-0.5000 0.2111 0.2861 ( 3482 PWs) bands (ev): -20.0544 -20.0544 -20.0269 -20.0269 -6.7832 -6.7832 -6.7212 -6.7212 -4.9766 -4.9766 -4.8207 -4.8207 -4.6776 -4.6776 -4.5172 -4.5172 -1.1093 -1.1093 2.0827 2.0827 4.9916 4.9916 6.6243 6.6243 6.8624 6.8624 8.1808 8.1808 8.4783 8.4783 9.5121 9.5121 9.6477 9.6477 10.0493 10.0493 k =-0.5000 0.2111 0.2656 ( 3482 PWs) bands (ev): -20.0557 -20.0557 -20.0275 -20.0275 -6.7802 -6.7802 -6.7169 -6.7169 -4.9684 -4.9684 -4.8151 -4.8151 -4.6786 -4.6786 -4.5157 -4.5157 -1.1442 -1.1442 2.1073 2.1073 5.0750 5.0750 6.6120 6.6120 6.8650 6.8650 8.1550 8.1550 8.5770 8.5770 9.3798 9.3798 9.6826 9.6826 10.0949 10.0949 k =-0.5000 0.2111 0.2452 ( 3482 PWs) bands (ev): -20.0570 -20.0570 -20.0280 -20.0280 -6.7773 -6.7773 -6.7129 -6.7129 -4.9600 -4.9600 -4.8111 -4.8111 -4.6785 -4.6785 -4.5143 -4.5143 -1.1765 -1.1765 2.1269 2.1269 5.1680 5.1680 6.6002 6.6002 6.8650 6.8650 8.1270 8.1270 8.6777 8.6777 9.2343 9.2343 9.7200 9.7200 10.0606 10.0606 k =-0.5000 0.2111 0.2248 ( 3470 PWs) bands (ev): -20.0581 -20.0581 -20.0286 -20.0286 -6.7746 -6.7746 -6.7091 -6.7091 -4.9515 -4.9515 -4.8087 -4.8087 -4.6773 -4.6773 -4.5128 -4.5128 -1.2062 -1.2062 2.1419 2.1419 5.2698 5.2698 6.5889 6.5889 6.8629 6.8629 8.0974 8.0974 8.7784 8.7784 9.0814 9.0814 9.7576 9.7576 9.9811 9.9811 k =-0.5000 0.2111 0.2043 ( 3470 PWs) bands (ev): -20.0592 -20.0592 -20.0291 -20.0291 -6.7721 -6.7721 -6.7056 -6.7056 -4.9429 -4.9429 -4.8079 -4.8079 -4.6751 -4.6751 -4.5114 -4.5114 -1.2335 -1.2335 2.1531 2.1531 5.3795 5.3795 6.5783 6.5783 6.8593 6.8593 8.0669 8.0669 8.8517 8.8517 8.9512 8.9512 9.7912 9.7912 9.9081 9.9081 k =-0.5000 0.2111 0.1839 ( 3482 PWs) bands (ev): -20.0602 -20.0602 -20.0295 -20.0295 -6.7697 -6.7697 -6.7024 -6.7024 -4.9344 -4.9344 -4.8086 -4.8086 -4.6722 -4.6722 -4.5101 -4.5101 -1.2582 -1.2582 2.1611 2.1611 5.4961 5.4961 6.5684 6.5684 6.8548 6.8548 8.0366 8.0366 8.7322 8.7322 9.0112 9.0112 9.7936 9.7936 9.8720 9.8720 k =-0.5000 0.2111 0.1635 ( 3488 PWs) bands (ev): -20.0612 -20.0612 -20.0300 -20.0300 -6.7676 -6.7676 -6.6995 -6.6995 -4.9258 -4.9258 -4.8106 -4.8106 -4.6688 -4.6688 -4.5088 -4.5088 -1.2803 -1.2803 2.1666 2.1666 5.6183 5.6183 6.5594 6.5594 6.8497 6.8497 8.0071 8.0071 8.5661 8.5661 9.1169 9.1169 9.7440 9.7440 9.8945 9.8945 k =-0.5000 0.2111 0.1430 ( 3494 PWs) bands (ev): -20.0620 -20.0620 -20.0304 -20.0304 -6.7657 -6.7657 -6.6970 -6.6970 -4.9174 -4.9174 -4.8136 -4.8136 -4.6651 -4.6651 -4.5077 -4.5077 -1.2998 -1.2998 2.1699 2.1699 5.7450 5.7450 6.5513 6.5513 6.8446 6.8446 7.9792 7.9792 8.3969 8.3969 9.2265 9.2265 9.6889 9.6889 9.9285 9.9285 k =-0.5000 0.2111 0.1226 ( 3486 PWs) bands (ev): -20.0627 -20.0627 -20.0307 -20.0307 -6.7640 -6.7640 -6.6948 -6.6948 -4.9091 -4.9091 -4.8175 -4.8175 -4.6614 -4.6614 -4.5066 -4.5066 -1.3167 -1.3167 2.1718 2.1718 5.8742 5.8742 6.5441 6.5441 6.8397 6.8397 7.9536 7.9536 8.2293 8.2293 9.3368 9.3368 9.6395 9.6395 9.9622 9.9622 k =-0.5000 0.2111 0.1022 ( 3478 PWs) bands (ev): -20.0633 -20.0633 -20.0310 -20.0310 -6.7626 -6.7626 -6.6929 -6.6929 -4.9010 -4.9010 -4.8221 -4.8221 -4.6579 -4.6579 -4.5056 -4.5056 -1.3311 -1.3311 2.1727 2.1727 6.0037 6.0037 6.5380 6.5380 6.8353 6.8353 7.9309 7.9309 8.0665 8.0665 9.4456 9.4456 9.5973 9.5973 9.9933 9.9933 k =-0.5000 0.2111 0.0817 ( 3478 PWs) bands (ev): -20.0638 -20.0638 -20.0313 -20.0313 -6.7614 -6.7614 -6.6913 -6.6913 -4.8933 -4.8933 -4.8270 -4.8270 -4.6549 -4.6549 -4.5048 -4.5048 -1.3428 -1.3428 2.1728 2.1728 6.1299 6.1299 6.5329 6.5329 6.8317 6.8317 7.9066 7.9066 7.9174 7.9174 9.5496 9.5496 9.5635 9.5635 10.0204 10.0204 k =-0.5000 0.2111 0.0613 ( 3478 PWs) bands (ev): -20.0643 -20.0643 -20.0315 -20.0315 -6.7605 -6.7605 -6.6901 -6.6901 -4.8860 -4.8860 -4.8321 -4.8321 -4.6524 -4.6524 -4.5041 -4.5041 -1.3520 -1.3520 2.1726 2.1726 6.2474 6.2474 6.5289 6.5289 6.8292 6.8292 7.7718 7.7718 7.8970 7.8970 9.5354 9.5354 9.6476 9.6476 10.0426 10.0426 k =-0.5000 0.2111 0.0409 ( 3476 PWs) bands (ev): -20.0645 -20.0645 -20.0316 -20.0316 -6.7599 -6.7599 -6.6893 -6.6893 -4.8797 -4.8797 -4.8370 -4.8370 -4.6505 -4.6505 -4.5037 -4.5037 -1.3585 -1.3585 2.1723 2.1723 6.3475 6.3475 6.5260 6.5260 6.8280 6.8280 7.6551 7.6551 7.8857 7.8857 9.5162 9.5162 9.7297 9.7297 10.0590 10.0590 k =-0.5000 0.2111 0.0204 ( 3472 PWs) bands (ev): -20.0647 -20.0647 -20.0317 -20.0317 -6.7595 -6.7595 -6.6887 -6.6887 -4.8750 -4.8750 -4.8409 -4.8409 -4.6493 -4.6493 -4.5034 -4.5034 -1.3625 -1.3625 2.1721 2.1721 6.4174 6.4174 6.5243 6.5243 6.8279 6.8279 7.5745 7.5745 7.8790 7.8790 9.5047 9.5047 9.7871 9.7871 10.0690 10.0690 k =-0.5000 0.2111 0.0000 ( 3472 PWs) bands (ev): -20.0648 -20.0648 -20.0317 -20.0317 -6.7593 -6.7593 -6.6886 -6.6886 -4.8731 -4.8731 -4.8425 -4.8425 -4.6490 -4.6490 -4.5033 -4.5033 -1.3638 -1.3638 2.1720 2.1720 6.4430 6.4430 6.5237 6.5237 6.8280 6.8280 7.5452 7.5452 7.8767 7.8767 9.5008 9.5008 9.8081 9.8081 10.0724 10.0724 k = 0.0000 0.0000 0.7560 ( 3452 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7910 -6.7910 -6.7910 -6.7910 -4.9211 -4.9211 -4.9211 -4.9211 -4.7146 -4.7146 -4.7146 -4.7146 0.2072 0.2072 0.2072 0.2072 5.8526 5.8526 5.8526 5.8526 6.6073 6.6073 6.6073 6.6073 8.3333 8.3333 8.3333 8.3333 10.9429 10.9429 10.9429 10.9429 k =-0.0185 0.0078 0.7560 ( 3444 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7911 -6.7911 -6.7911 -6.7911 -4.9218 -4.9218 -4.9218 -4.9218 -4.7138 -4.7138 -4.7138 -4.7138 0.2076 0.2076 0.2076 0.2076 5.8519 5.8519 5.8519 5.8519 6.6085 6.6085 6.6085 6.6085 8.3320 8.3320 8.3320 8.3320 10.9474 10.9474 10.9474 10.9474 k =-0.0370 0.0156 0.7560 ( 3450 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7915 -6.7915 -6.7915 -6.7915 -4.9237 -4.9237 -4.9237 -4.9237 -4.7116 -4.7116 -4.7116 -4.7116 0.2089 0.2089 0.2089 0.2089 5.8498 5.8498 5.8498 5.8498 6.6121 6.6121 6.6121 6.6121 8.3283 8.3283 8.3283 8.3283 10.9606 10.9606 10.9606 10.9606 k =-0.0556 0.0235 0.7560 ( 3448 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7921 -6.7921 -6.7921 -6.7921 -4.9267 -4.9267 -4.9267 -4.9267 -4.7079 -4.7079 -4.7079 -4.7079 0.2111 0.2111 0.2111 0.2111 5.8462 5.8462 5.8462 5.8462 6.6180 6.6180 6.6180 6.6180 8.3227 8.3227 8.3227 8.3227 10.9816 10.9816 10.9816 10.9816 k =-0.0741 0.0313 0.7560 ( 3456 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7929 -6.7929 -6.7929 -6.7929 -4.9308 -4.9308 -4.9308 -4.9308 -4.7030 -4.7030 -4.7030 -4.7030 0.2140 0.2140 0.2140 0.2140 5.8412 5.8412 5.8412 5.8412 6.6263 6.6263 6.6263 6.6263 8.3157 8.3157 8.3157 8.3157 11.0092 11.0092 11.0092 11.0092 k =-0.0926 0.0391 0.7560 ( 3450 PWs) bands (ev): -20.0243 -20.0243 -20.0243 -20.0243 -6.7939 -6.7939 -6.7939 -6.7939 -4.9357 -4.9357 -4.9357 -4.9357 -4.6970 -4.6970 -4.6970 -4.6970 0.2178 0.2178 0.2178 0.2178 5.8346 5.8346 5.8346 5.8346 6.6369 6.6369 6.6369 6.6369 8.3084 8.3084 8.3084 8.3084 11.0413 11.0413 11.0413 11.0413 k =-0.1111 0.0469 0.7560 ( 3452 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7951 -6.7951 -6.7951 -6.7951 -4.9412 -4.9412 -4.9412 -4.9412 -4.6903 -4.6903 -4.6903 -4.6903 0.2222 0.2222 0.2222 0.2222 5.8262 5.8262 5.8262 5.8262 6.6496 6.6496 6.6496 6.6496 8.3015 8.3015 8.3015 8.3015 11.0753 11.0753 11.0753 11.0753 k =-0.1296 0.0547 0.7560 ( 3452 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7966 -6.7966 -6.7966 -6.7966 -4.9472 -4.9472 -4.9472 -4.9472 -4.6828 -4.6828 -4.6828 -4.6828 0.2274 0.2274 0.2274 0.2274 5.8161 5.8161 5.8161 5.8161 6.6645 6.6645 6.6645 6.6645 8.2963 8.2963 8.2963 8.2963 11.1077 11.1077 11.1077 11.1077 k =-0.1481 0.0625 0.7560 ( 3464 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7981 -6.7981 -6.7981 -6.7981 -4.9535 -4.9535 -4.9535 -4.9535 -4.6749 -4.6749 -4.6749 -4.6749 0.2333 0.2333 0.2333 0.2333 5.8042 5.8042 5.8042 5.8042 6.6813 6.6813 6.6813 6.6813 8.2936 8.2936 8.2936 8.2936 11.1331 11.1331 11.1331 11.1331 k =-0.1667 0.0704 0.7560 ( 3468 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.7998 -6.7998 -6.7998 -6.7998 -4.9600 -4.9600 -4.9600 -4.9600 -4.6667 -4.6667 -4.6667 -4.6667 0.2397 0.2397 0.2397 0.2397 5.7904 5.7904 5.7904 5.7904 6.7000 6.7000 6.7000 6.7000 8.2944 8.2944 8.2944 8.2944 11.1408 11.1408 11.1408 11.1408 k =-0.1852 0.0782 0.7560 ( 3486 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.8017 -6.8017 -6.8017 -6.8017 -4.9665 -4.9665 -4.9665 -4.9665 -4.6584 -4.6584 -4.6584 -4.6584 0.2466 0.2466 0.2466 0.2466 5.7748 5.7748 5.7748 5.7748 6.7204 6.7204 6.7204 6.7204 8.2995 8.2995 8.2995 8.2995 11.0921 11.0921 11.0921 11.0921 k =-0.2037 0.0860 0.7560 ( 3490 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.8036 -6.8036 -6.8036 -6.8036 -4.9730 -4.9730 -4.9730 -4.9730 -4.6499 -4.6499 -4.6499 -4.6499 0.2539 0.2539 0.2539 0.2539 5.7576 5.7576 5.7576 5.7576 6.7424 6.7424 6.7424 6.7424 8.3096 8.3096 8.3096 8.3096 10.9891 10.9891 10.9891 10.9891 k =-0.2222 0.0938 0.7560 ( 3502 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.8056 -6.8056 -6.8056 -6.8056 -4.9794 -4.9794 -4.9794 -4.9794 -4.6416 -4.6416 -4.6416 -4.6416 0.2615 0.2615 0.2615 0.2615 5.7387 5.7387 5.7387 5.7387 6.7657 6.7657 6.7657 6.7657 8.3254 8.3254 8.3254 8.3254 10.8790 10.8790 10.8790 10.8790 k =-0.2407 0.1016 0.7560 ( 3504 PWs) bands (ev): -20.0242 -20.0242 -20.0242 -20.0242 -6.8076 -6.8076 -6.8076 -6.8076 -4.9856 -4.9856 -4.9856 -4.9856 -4.6334 -4.6334 -4.6334 -4.6334 0.2694 0.2694 0.2694 0.2694 5.7186 5.7186 5.7186 5.7186 6.7900 6.7900 6.7900 6.7900 8.3471 8.3471 8.3471 8.3471 10.7710 10.7710 10.7710 10.7710 k =-0.2593 0.1095 0.7560 ( 3512 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8097 -6.8097 -6.8097 -6.8097 -4.9915 -4.9915 -4.9915 -4.9915 -4.6254 -4.6254 -4.6254 -4.6254 0.2774 0.2774 0.2774 0.2774 5.6974 5.6974 5.6974 5.6974 6.8152 6.8152 6.8152 6.8152 8.3751 8.3751 8.3751 8.3751 10.6667 10.6667 10.6667 10.6667 k =-0.2778 0.1173 0.7560 ( 3504 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8117 -6.8117 -6.8117 -6.8117 -4.9971 -4.9971 -4.9971 -4.9971 -4.6178 -4.6178 -4.6178 -4.6178 0.2854 0.2854 0.2854 0.2854 5.6755 5.6755 5.6755 5.6755 6.8410 6.8410 6.8410 6.8410 8.4095 8.4095 8.4095 8.4095 10.5672 10.5672 10.5672 10.5672 k =-0.2963 0.1251 0.7560 ( 3508 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8137 -6.8137 -6.8137 -6.8137 -5.0023 -5.0023 -5.0023 -5.0023 -4.6106 -4.6106 -4.6106 -4.6106 0.2933 0.2933 0.2933 0.2933 5.6533 5.6533 5.6533 5.6533 6.8669 6.8669 6.8669 6.8669 8.4502 8.4502 8.4502 8.4502 10.4728 10.4728 10.4728 10.4728 k =-0.3148 0.1329 0.7560 ( 3512 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8156 -6.8156 -6.8156 -6.8156 -5.0072 -5.0072 -5.0072 -5.0072 -4.6038 -4.6038 -4.6038 -4.6038 0.3011 0.3011 0.3011 0.3011 5.6312 5.6312 5.6312 5.6312 6.8927 6.8927 6.8927 6.8927 8.4972 8.4972 8.4972 8.4972 10.3842 10.3842 10.3842 10.3842 k =-0.3333 0.1407 0.7560 ( 3516 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8174 -6.8174 -6.8174 -6.8174 -5.0117 -5.0117 -5.0117 -5.0117 -4.5975 -4.5975 -4.5975 -4.5975 0.3085 0.3085 0.3085 0.3085 5.6096 5.6096 5.6096 5.6096 6.9180 6.9180 6.9180 6.9180 8.5501 8.5501 8.5501 8.5501 10.3017 10.3017 10.3017 10.3017 k =-0.3519 0.1486 0.7560 ( 3512 PWs) bands (ev): -20.0241 -20.0241 -20.0241 -20.0241 -6.8191 -6.8191 -6.8191 -6.8191 -5.0158 -5.0158 -5.0158 -5.0158 -4.5917 -4.5917 -4.5917 -4.5917 0.3155 0.3155 0.3155 0.3155 5.5890 5.5890 5.5890 5.5890 6.9423 6.9423 6.9423 6.9423 8.6085 8.6085 8.6085 8.6085 10.2257 10.2257 10.2257 10.2257 k =-0.3704 0.1564 0.7560 ( 3520 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8206 -6.8206 -6.8206 -6.8206 -5.0194 -5.0194 -5.0194 -5.0194 -4.5866 -4.5866 -4.5866 -4.5866 0.3219 0.3219 0.3219 0.3219 5.5697 5.5697 5.5697 5.5697 6.9652 6.9652 6.9652 6.9652 8.6718 8.6718 8.6718 8.6718 10.1563 10.1563 10.1563 10.1563 k =-0.3889 0.1642 0.7560 ( 3520 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8220 -6.8220 -6.8220 -6.8220 -5.0226 -5.0226 -5.0226 -5.0226 -4.5820 -4.5820 -4.5820 -4.5820 0.3277 0.3277 0.3277 0.3277 5.5521 5.5521 5.5521 5.5521 6.9862 6.9862 6.9862 6.9862 8.7393 8.7393 8.7393 8.7393 10.0927 10.0927 10.0927 10.0927 k =-0.4074 0.1720 0.7560 ( 3516 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8232 -6.8232 -6.8232 -6.8232 -5.0253 -5.0253 -5.0253 -5.0253 -4.5781 -4.5781 -4.5781 -4.5781 0.3328 0.3328 0.3328 0.3328 5.5366 5.5366 5.5366 5.5366 7.0050 7.0050 7.0050 7.0050 8.8096 8.8096 8.8096 8.8096 10.0266 10.0266 10.0266 10.0266 k =-0.4259 0.1798 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8242 -6.8242 -6.8242 -6.8242 -5.0276 -5.0276 -5.0276 -5.0276 -4.5749 -4.5749 -4.5749 -4.5749 0.3371 0.3371 0.3371 0.3371 5.5235 5.5235 5.5235 5.5235 7.0211 7.0211 7.0211 7.0211 8.8809 8.8809 8.8809 8.8809 9.9375 9.9375 9.9375 9.9375 k =-0.4444 0.1876 0.7560 ( 3506 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8250 -6.8250 -6.8250 -6.8250 -5.0293 -5.0293 -5.0293 -5.0293 -4.5724 -4.5724 -4.5724 -4.5724 0.3406 0.3406 0.3406 0.3406 5.5131 5.5131 5.5131 5.5131 7.0340 7.0340 7.0340 7.0340 8.9499 8.9499 8.9499 8.9499 9.8442 9.8442 9.8442 9.8442 k =-0.4630 0.1955 0.7560 ( 3508 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8256 -6.8256 -6.8256 -6.8256 -5.0305 -5.0305 -5.0305 -5.0305 -4.5706 -4.5706 -4.5706 -4.5706 0.3430 0.3430 0.3430 0.3430 5.5054 5.5054 5.5054 5.5054 7.0435 7.0435 7.0435 7.0435 9.0112 9.0112 9.0112 9.0112 9.7640 9.7640 9.7640 9.7640 k =-0.4815 0.2033 0.7560 ( 3516 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8259 -6.8259 -6.8259 -6.8259 -5.0313 -5.0313 -5.0313 -5.0313 -4.5695 -4.5695 -4.5695 -4.5695 0.3445 0.3445 0.3445 0.3445 5.5008 5.5008 5.5008 5.5008 7.0493 7.0493 7.0493 7.0493 9.0559 9.0559 9.0559 9.0559 9.7077 9.7077 9.7077 9.7077 k =-0.5000 0.2111 0.7560 ( 3512 PWs) bands (ev): -20.0240 -20.0240 -20.0240 -20.0240 -6.8260 -6.8260 -6.8260 -6.8260 -5.0315 -5.0315 -5.0315 -5.0315 -4.5691 -4.5691 -4.5691 -4.5691 0.3450 0.3450 0.3450 0.3450 5.4992 5.4992 5.4992 5.4992 7.0513 7.0513 7.0513 7.0513 9.0727 9.0727 9.0727 9.0727 9.6870 9.6870 9.6870 9.6870 Writing output data file BaGe.save init_run : 3.72s CPU 13.41s WALL ( 1 calls) electrons : 409.77s CPU 416.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.39s CPU 1.34s WALL ( 1 calls) Called by electrons: c_bands : 409.74s CPU 416.38s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.78s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.11s CPU 0.47s WALL ( 1 calls) newd : 0.37s CPU 0.43s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.09s WALL ( 370 calls) cegterg : 348.37s CPU 350.82s WALL ( 803 calls) Called by sum_band: Called by *egterg: h_psi : 181.86s CPU 188.80s WALL ( 13871 calls) s_psi : 14.80s CPU 15.58s WALL ( 13871 calls) g_psi : 0.40s CPU 0.48s WALL ( 12698 calls) cdiaghg : 105.00s CPU 102.49s WALL ( 13068 calls) cegterg:over : 28.36s CPU 24.80s WALL ( 12698 calls) cegterg:upda : 3.84s CPU 6.95s WALL ( 12698 calls) cegterg:last : 4.20s CPU 5.09s WALL ( 2275 calls) Called by h_psi: h_psi:vloc : 152.71s CPU 158.91s WALL ( 13871 calls) h_psi:vnl : 29.00s CPU 29.40s WALL ( 13871 calls) add_vuspsi : 7.78s CPU 11.57s WALL ( 13871 calls) General routines calbec : 21.16s CPU 17.73s WALL ( 13871 calls) fft : 0.20s CPU 1.10s WALL ( 19 calls) ffts : 0.05s CPU 0.06s WALL ( 4 calls) fftw : 145.22s CPU 150.65s WALL ( 938892 calls) interpolate : 0.14s CPU 0.16s WALL ( 4 calls) davcio : 0.03s CPU 2.65s WALL ( 740 calls) Parallel routines fft_scatter : 85.35s CPU 89.39s WALL ( 938915 calls) PWSCF : 7m42.91s CPU 9m33.83s WALL This run was terminated on: 7:36:42 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=