Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AgBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 8 897 661 108 Max 36 30 9 902 671 113 Sum 1281 1049 317 32389 23979 3943 bravais-lattice index = 14 lattice parameter (alat) = 8.1164 a.u. unit-cell volume = 502.9261 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.116373 celldm(2)= 1.000000 celldm(3)= 0.940629 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.940629 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.063119 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 378 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0026455 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0026455 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0026455 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0026455 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0026455 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0026455 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0026455 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0026455 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0026455 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0026455 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0026455 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0026455 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0026455 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0026455 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0026455 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0026455 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0026455 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0026455 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0026455 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0026455 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0026455 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0026455 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0026455 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0026455 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0026455 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0026455 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0026455 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0026455 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0026455 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0026455 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0026455 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0026455 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0026455 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0026455 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0026455 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0026455 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0026455 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0026455 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0026455 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0026455 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0026455 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0026455 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0026455 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0026455 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0026455 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0026455 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0026455 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0026455 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0026455 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0026455 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0026455 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0026455 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0026455 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0026455 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0026455 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0026455 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0026455 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0026455 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0026455 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0026455 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0026455 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0026455 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0026455 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0026455 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0026455 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0026455 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0026455 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0026455 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0026455 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0026455 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0026455 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0026455 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0026455 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0026455 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0026455 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0026455 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0026455 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0026455 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0026455 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0026455 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0026455 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0026455 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0026455 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0026455 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0026455 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0026455 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0026455 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0026455 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0026455 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0026455 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0026455 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0026455 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0026455 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0026455 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0026455 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0026455 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0026455 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0026455 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0026455 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0026455 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0026455 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0026455 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0026455 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0026455 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0026455 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0026455 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0026455 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0026455 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0026455 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0026455 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0026455 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0026455 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0026455 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0026455 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0026455 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0026455 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0026455 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0026455 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0026455 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0026455 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0026455 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0026455 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0026455 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 131) = ( 0.0000000 0.0000000 0.0136297), wk = 0.0026455 k( 132) = ( 0.0000000 0.0000000 0.0272595), wk = 0.0026455 k( 133) = ( 0.0000000 0.0000000 0.0408892), wk = 0.0026455 k( 134) = ( 0.0000000 0.0000000 0.0545189), wk = 0.0026455 k( 135) = ( 0.0000000 0.0000000 0.0681486), wk = 0.0026455 k( 136) = ( 0.0000000 0.0000000 0.0817784), wk = 0.0026455 k( 137) = ( 0.0000000 0.0000000 0.0954081), wk = 0.0026455 k( 138) = ( 0.0000000 0.0000000 0.1090378), wk = 0.0026455 k( 139) = ( 0.0000000 0.0000000 0.1226676), wk = 0.0026455 k( 140) = ( 0.0000000 0.0000000 0.1362973), wk = 0.0026455 k( 141) = ( 0.0000000 0.0000000 0.1499270), wk = 0.0026455 k( 142) = ( 0.0000000 0.0000000 0.1635567), wk = 0.0026455 k( 143) = ( 0.0000000 0.0000000 0.1771865), wk = 0.0026455 k( 144) = ( 0.0000000 0.0000000 0.1908162), wk = 0.0026455 k( 145) = ( 0.0000000 0.0000000 0.2044459), wk = 0.0026455 k( 146) = ( 0.0000000 0.0000000 0.2180757), wk = 0.0026455 k( 147) = ( 0.0000000 0.0000000 0.2317054), wk = 0.0026455 k( 148) = ( 0.0000000 0.0000000 0.2453351), wk = 0.0026455 k( 149) = ( 0.0000000 0.0000000 0.2589648), wk = 0.0026455 k( 150) = ( 0.0000000 0.0000000 0.2725946), wk = 0.0026455 k( 151) = ( 0.0000000 0.0000000 0.2862243), wk = 0.0026455 k( 152) = ( 0.0000000 0.0000000 0.2998540), wk = 0.0026455 k( 153) = ( 0.0000000 0.0000000 0.3134837), wk = 0.0026455 k( 154) = ( 0.0000000 0.0000000 0.3271135), wk = 0.0026455 k( 155) = ( 0.0000000 0.0000000 0.3407432), wk = 0.0026455 k( 156) = ( 0.0000000 0.0000000 0.3543729), wk = 0.0026455 k( 157) = ( 0.0000000 0.0000000 0.3680027), wk = 0.0026455 k( 158) = ( 0.0000000 0.0000000 0.3816324), wk = 0.0026455 k( 159) = ( 0.0000000 0.0000000 0.3952621), wk = 0.0026455 k( 160) = ( 0.0000000 0.0000000 0.4088918), wk = 0.0026455 k( 161) = ( 0.0000000 0.0000000 0.4225216), wk = 0.0026455 k( 162) = ( 0.0000000 0.0000000 0.4361513), wk = 0.0026455 k( 163) = ( 0.0000000 0.0000000 0.4497810), wk = 0.0026455 k( 164) = ( 0.0000000 0.0000000 0.4634108), wk = 0.0026455 k( 165) = ( 0.0000000 0.0000000 0.4770405), wk = 0.0026455 k( 166) = ( 0.0000000 0.0000000 0.4906702), wk = 0.0026455 k( 167) = ( 0.0000000 0.0000000 0.5042999), wk = 0.0026455 k( 168) = ( 0.0000000 0.0000000 0.5179297), wk = 0.0026455 k( 169) = ( 0.0000000 0.0000000 0.5315594), wk = 0.0026455 k( 170) = ( 0.0000000 0.0000000 0.5315594), wk = 0.0026455 k( 171) = ( 0.0000000 0.0135135 0.5315594), wk = 0.0026455 k( 172) = ( 0.0000000 0.0270270 0.5315594), wk = 0.0026455 k( 173) = ( 0.0000000 0.0405405 0.5315594), wk = 0.0026455 k( 174) = ( 0.0000000 0.0540540 0.5315594), wk = 0.0026455 k( 175) = ( 0.0000000 0.0675676 0.5315594), wk = 0.0026455 k( 176) = ( 0.0000000 0.0810811 0.5315594), wk = 0.0026455 k( 177) = ( 0.0000000 0.0945946 0.5315594), wk = 0.0026455 k( 178) = ( 0.0000000 0.1081081 0.5315594), wk = 0.0026455 k( 179) = ( 0.0000000 0.1216216 0.5315594), wk = 0.0026455 k( 180) = ( 0.0000000 0.1351351 0.5315594), wk = 0.0026455 k( 181) = ( 0.0000000 0.1486486 0.5315594), wk = 0.0026455 k( 182) = ( 0.0000000 0.1621622 0.5315594), wk = 0.0026455 k( 183) = ( 0.0000000 0.1756757 0.5315594), wk = 0.0026455 k( 184) = ( 0.0000000 0.1891892 0.5315594), wk = 0.0026455 k( 185) = ( 0.0000000 0.2027027 0.5315594), wk = 0.0026455 k( 186) = ( 0.0000000 0.2162162 0.5315594), wk = 0.0026455 k( 187) = ( 0.0000000 0.2297297 0.5315594), wk = 0.0026455 k( 188) = ( 0.0000000 0.2432432 0.5315594), wk = 0.0026455 k( 189) = ( 0.0000000 0.2567568 0.5315594), wk = 0.0026455 k( 190) = ( 0.0000000 0.2702703 0.5315594), wk = 0.0026455 k( 191) = ( 0.0000000 0.2837838 0.5315594), wk = 0.0026455 k( 192) = ( 0.0000000 0.2972973 0.5315594), wk = 0.0026455 k( 193) = ( 0.0000000 0.3108108 0.5315594), wk = 0.0026455 k( 194) = ( 0.0000000 0.3243243 0.5315594), wk = 0.0026455 k( 195) = ( 0.0000000 0.3378378 0.5315594), wk = 0.0026455 k( 196) = ( 0.0000000 0.3513514 0.5315594), wk = 0.0026455 k( 197) = ( 0.0000000 0.3648649 0.5315594), wk = 0.0026455 k( 198) = ( 0.0000000 0.3783784 0.5315594), wk = 0.0026455 k( 199) = ( 0.0000000 0.3918919 0.5315594), wk = 0.0026455 k( 200) = ( 0.0000000 0.4054054 0.5315594), wk = 0.0026455 k( 201) = ( 0.0000000 0.4189189 0.5315594), wk = 0.0026455 k( 202) = ( 0.0000000 0.4324324 0.5315594), wk = 0.0026455 k( 203) = ( 0.0000000 0.4459459 0.5315594), wk = 0.0026455 k( 204) = ( 0.0000000 0.4594595 0.5315594), wk = 0.0026455 k( 205) = ( 0.0000000 0.4729730 0.5315594), wk = 0.0026455 k( 206) = ( 0.0000000 0.4864865 0.5315594), wk = 0.0026455 k( 207) = ( 0.0000000 0.5000000 0.5315594), wk = 0.0026455 k( 208) = ( 0.0000000 0.5000000 0.5315594), wk = 0.0026455 k( 209) = ( 0.0135135 0.5000000 0.5315594), wk = 0.0026455 k( 210) = ( 0.0270270 0.5000000 0.5315594), wk = 0.0026455 k( 211) = ( 0.0405405 0.5000000 0.5315594), wk = 0.0026455 k( 212) = ( 0.0540540 0.5000000 0.5315594), wk = 0.0026455 k( 213) = ( 0.0675676 0.5000000 0.5315594), wk = 0.0026455 k( 214) = ( 0.0810811 0.5000000 0.5315594), wk = 0.0026455 k( 215) = ( 0.0945946 0.5000000 0.5315594), wk = 0.0026455 k( 216) = ( 0.1081081 0.5000000 0.5315594), wk = 0.0026455 k( 217) = ( 0.1216216 0.5000000 0.5315594), wk = 0.0026455 k( 218) = ( 0.1351351 0.5000000 0.5315594), wk = 0.0026455 k( 219) = ( 0.1486486 0.5000000 0.5315594), wk = 0.0026455 k( 220) = ( 0.1621622 0.5000000 0.5315594), wk = 0.0026455 k( 221) = ( 0.1756757 0.5000000 0.5315594), wk = 0.0026455 k( 222) = ( 0.1891892 0.5000000 0.5315594), wk = 0.0026455 k( 223) = ( 0.2027027 0.5000000 0.5315594), wk = 0.0026455 k( 224) = ( 0.2162162 0.5000000 0.5315594), wk = 0.0026455 k( 225) = ( 0.2297297 0.5000000 0.5315594), wk = 0.0026455 k( 226) = ( 0.2432432 0.5000000 0.5315594), wk = 0.0026455 k( 227) = ( 0.2567568 0.5000000 0.5315594), wk = 0.0026455 k( 228) = ( 0.2702703 0.5000000 0.5315594), wk = 0.0026455 k( 229) = ( 0.2837838 0.5000000 0.5315594), wk = 0.0026455 k( 230) = ( 0.2972973 0.5000000 0.5315594), wk = 0.0026455 k( 231) = ( 0.3108108 0.5000000 0.5315594), wk = 0.0026455 k( 232) = ( 0.3243243 0.5000000 0.5315594), wk = 0.0026455 k( 233) = ( 0.3378378 0.5000000 0.5315594), wk = 0.0026455 k( 234) = ( 0.3513514 0.5000000 0.5315594), wk = 0.0026455 k( 235) = ( 0.3648649 0.5000000 0.5315594), wk = 0.0026455 k( 236) = ( 0.3783784 0.5000000 0.5315594), wk = 0.0026455 k( 237) = ( 0.3918919 0.5000000 0.5315594), wk = 0.0026455 k( 238) = ( 0.4054054 0.5000000 0.5315594), wk = 0.0026455 k( 239) = ( 0.4189189 0.5000000 0.5315594), wk = 0.0026455 k( 240) = ( 0.4324324 0.5000000 0.5315594), wk = 0.0026455 k( 241) = ( 0.4459459 0.5000000 0.5315594), wk = 0.0026455 k( 242) = ( 0.4594595 0.5000000 0.5315594), wk = 0.0026455 k( 243) = ( 0.4729730 0.5000000 0.5315594), wk = 0.0026455 k( 244) = ( 0.4864865 0.5000000 0.5315594), wk = 0.0026455 k( 245) = ( 0.5000000 0.5000000 0.5315594), wk = 0.0026455 k( 246) = ( 0.5000000 0.5000000 0.5315594), wk = 0.0026455 k( 247) = ( 0.4903846 0.4903846 0.5315594), wk = 0.0026455 k( 248) = ( 0.4807692 0.4807692 0.5315594), wk = 0.0026455 k( 249) = ( 0.4711538 0.4711538 0.5315594), wk = 0.0026455 k( 250) = ( 0.4615385 0.4615385 0.5315594), wk = 0.0026455 k( 251) = ( 0.4519231 0.4519231 0.5315594), wk = 0.0026455 k( 252) = ( 0.4423077 0.4423077 0.5315594), wk = 0.0026455 k( 253) = ( 0.4326923 0.4326923 0.5315594), wk = 0.0026455 k( 254) = ( 0.4230769 0.4230769 0.5315594), wk = 0.0026455 k( 255) = ( 0.4134615 0.4134615 0.5315594), wk = 0.0026455 k( 256) = ( 0.4038462 0.4038461 0.5315594), wk = 0.0026455 k( 257) = ( 0.3942308 0.3942308 0.5315594), wk = 0.0026455 k( 258) = ( 0.3846154 0.3846154 0.5315594), wk = 0.0026455 k( 259) = ( 0.3750000 0.3750000 0.5315594), wk = 0.0026455 k( 260) = ( 0.3653846 0.3653846 0.5315594), wk = 0.0026455 k( 261) = ( 0.3557692 0.3557692 0.5315594), wk = 0.0026455 k( 262) = ( 0.3461538 0.3461538 0.5315594), wk = 0.0026455 k( 263) = ( 0.3365385 0.3365385 0.5315594), wk = 0.0026455 k( 264) = ( 0.3269231 0.3269231 0.5315594), wk = 0.0026455 k( 265) = ( 0.3173077 0.3173077 0.5315594), wk = 0.0026455 k( 266) = ( 0.3076923 0.3076923 0.5315594), wk = 0.0026455 k( 267) = ( 0.2980769 0.2980769 0.5315594), wk = 0.0026455 k( 268) = ( 0.2884615 0.2884615 0.5315594), wk = 0.0026455 k( 269) = ( 0.2788462 0.2788461 0.5315594), wk = 0.0026455 k( 270) = ( 0.2692308 0.2692308 0.5315594), wk = 0.0026455 k( 271) = ( 0.2596154 0.2596154 0.5315594), wk = 0.0026455 k( 272) = ( 0.2500000 0.2500000 0.5315594), wk = 0.0026455 k( 273) = ( 0.2403846 0.2403846 0.5315594), wk = 0.0026455 k( 274) = ( 0.2307692 0.2307692 0.5315594), wk = 0.0026455 k( 275) = ( 0.2211539 0.2211538 0.5315594), wk = 0.0026455 k( 276) = ( 0.2115385 0.2115385 0.5315594), wk = 0.0026455 k( 277) = ( 0.2019231 0.2019231 0.5315594), wk = 0.0026455 k( 278) = ( 0.1923077 0.1923077 0.5315594), wk = 0.0026455 k( 279) = ( 0.1826923 0.1826923 0.5315594), wk = 0.0026455 k( 280) = ( 0.1730769 0.1730769 0.5315594), wk = 0.0026455 k( 281) = ( 0.1634615 0.1634615 0.5315594), wk = 0.0026455 k( 282) = ( 0.1538461 0.1538461 0.5315594), wk = 0.0026455 k( 283) = ( 0.1442308 0.1442308 0.5315594), wk = 0.0026455 k( 284) = ( 0.1346154 0.1346154 0.5315594), wk = 0.0026455 k( 285) = ( 0.1250000 0.1250000 0.5315594), wk = 0.0026455 k( 286) = ( 0.1153846 0.1153846 0.5315594), wk = 0.0026455 k( 287) = ( 0.1057692 0.1057692 0.5315594), wk = 0.0026455 k( 288) = ( 0.0961538 0.0961538 0.5315594), wk = 0.0026455 k( 289) = ( 0.0865385 0.0865385 0.5315594), wk = 0.0026455 k( 290) = ( 0.0769231 0.0769231 0.5315594), wk = 0.0026455 k( 291) = ( 0.0673077 0.0673077 0.5315594), wk = 0.0026455 k( 292) = ( 0.0576923 0.0576923 0.5315594), wk = 0.0026455 k( 293) = ( 0.0480769 0.0480769 0.5315594), wk = 0.0026455 k( 294) = ( 0.0384615 0.0384615 0.5315594), wk = 0.0026455 k( 295) = ( 0.0288462 0.0288461 0.5315594), wk = 0.0026455 k( 296) = ( 0.0192308 0.0192308 0.5315594), wk = 0.0026455 k( 297) = ( 0.0096154 0.0096154 0.5315594), wk = 0.0026455 k( 298) = ( 0.0000000 0.0000000 0.5315594), wk = 0.0026455 k( 299) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026455 k( 300) = ( 0.0000000 0.5000000 0.0136297), wk = 0.0026455 k( 301) = ( 0.0000000 0.5000000 0.0272595), wk = 0.0026455 k( 302) = ( 0.0000000 0.5000000 0.0408892), wk = 0.0026455 k( 303) = ( 0.0000000 0.5000000 0.0545189), wk = 0.0026455 k( 304) = ( 0.0000000 0.5000000 0.0681486), wk = 0.0026455 k( 305) = ( 0.0000000 0.5000000 0.0817784), wk = 0.0026455 k( 306) = ( 0.0000000 0.5000000 0.0954081), wk = 0.0026455 k( 307) = ( 0.0000000 0.5000000 0.1090378), wk = 0.0026455 k( 308) = ( 0.0000000 0.5000000 0.1226676), wk = 0.0026455 k( 309) = ( 0.0000000 0.5000000 0.1362973), wk = 0.0026455 k( 310) = ( 0.0000000 0.5000000 0.1499270), wk = 0.0026455 k( 311) = ( 0.0000000 0.5000000 0.1635567), wk = 0.0026455 k( 312) = ( 0.0000000 0.5000000 0.1771865), wk = 0.0026455 k( 313) = ( 0.0000000 0.5000000 0.1908162), wk = 0.0026455 k( 314) = ( 0.0000000 0.5000000 0.2044459), wk = 0.0026455 k( 315) = ( 0.0000000 0.5000000 0.2180757), wk = 0.0026455 k( 316) = ( 0.0000000 0.5000000 0.2317054), wk = 0.0026455 k( 317) = ( 0.0000000 0.5000000 0.2453351), wk = 0.0026455 k( 318) = ( 0.0000000 0.5000000 0.2589648), wk = 0.0026455 k( 319) = ( 0.0000000 0.5000000 0.2725946), wk = 0.0026455 k( 320) = ( 0.0000000 0.5000000 0.2862243), wk = 0.0026455 k( 321) = ( 0.0000000 0.5000000 0.2998540), wk = 0.0026455 k( 322) = ( 0.0000000 0.5000000 0.3134837), wk = 0.0026455 k( 323) = ( 0.0000000 0.5000000 0.3271135), wk = 0.0026455 k( 324) = ( 0.0000000 0.5000000 0.3407432), wk = 0.0026455 k( 325) = ( 0.0000000 0.5000000 0.3543729), wk = 0.0026455 k( 326) = ( 0.0000000 0.5000000 0.3680027), wk = 0.0026455 k( 327) = ( 0.0000000 0.5000000 0.3816324), wk = 0.0026455 k( 328) = ( 0.0000000 0.5000000 0.3952621), wk = 0.0026455 k( 329) = ( 0.0000000 0.5000000 0.4088918), wk = 0.0026455 k( 330) = ( 0.0000000 0.5000000 0.4225216), wk = 0.0026455 k( 331) = ( 0.0000000 0.5000000 0.4361513), wk = 0.0026455 k( 332) = ( 0.0000000 0.5000000 0.4497810), wk = 0.0026455 k( 333) = ( 0.0000000 0.5000000 0.4634108), wk = 0.0026455 k( 334) = ( 0.0000000 0.5000000 0.4770405), wk = 0.0026455 k( 335) = ( 0.0000000 0.5000000 0.4906702), wk = 0.0026455 k( 336) = ( 0.0000000 0.5000000 0.5042999), wk = 0.0026455 k( 337) = ( 0.0000000 0.5000000 0.5179297), wk = 0.0026455 k( 338) = ( 0.0000000 0.5000000 0.5315594), wk = 0.0026455 k( 339) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026455 k( 340) = ( 0.5000000 0.5000000 0.0136297), wk = 0.0026455 k( 341) = ( 0.5000000 0.5000000 0.0272595), wk = 0.0026455 k( 342) = ( 0.5000000 0.5000000 0.0408892), wk = 0.0026455 k( 343) = ( 0.5000000 0.5000000 0.0545189), wk = 0.0026455 k( 344) = ( 0.5000000 0.5000000 0.0681486), wk = 0.0026455 k( 345) = ( 0.5000000 0.5000000 0.0817784), wk = 0.0026455 k( 346) = ( 0.5000000 0.5000000 0.0954081), wk = 0.0026455 k( 347) = ( 0.5000000 0.5000000 0.1090378), wk = 0.0026455 k( 348) = ( 0.5000000 0.5000000 0.1226676), wk = 0.0026455 k( 349) = ( 0.5000000 0.5000000 0.1362973), wk = 0.0026455 k( 350) = ( 0.5000000 0.5000000 0.1499270), wk = 0.0026455 k( 351) = ( 0.5000000 0.5000000 0.1635567), wk = 0.0026455 k( 352) = ( 0.5000000 0.5000000 0.1771865), wk = 0.0026455 k( 353) = ( 0.5000000 0.5000000 0.1908162), wk = 0.0026455 k( 354) = ( 0.5000000 0.5000000 0.2044459), wk = 0.0026455 k( 355) = ( 0.5000000 0.5000000 0.2180757), wk = 0.0026455 k( 356) = ( 0.5000000 0.5000000 0.2317054), wk = 0.0026455 k( 357) = ( 0.5000000 0.5000000 0.2453351), wk = 0.0026455 k( 358) = ( 0.5000000 0.5000000 0.2589648), wk = 0.0026455 k( 359) = ( 0.5000000 0.5000000 0.2725946), wk = 0.0026455 k( 360) = ( 0.5000000 0.5000000 0.2862243), wk = 0.0026455 k( 361) = ( 0.5000000 0.5000000 0.2998540), wk = 0.0026455 k( 362) = ( 0.5000000 0.5000000 0.3134837), wk = 0.0026455 k( 363) = ( 0.5000000 0.5000000 0.3271135), wk = 0.0026455 k( 364) = ( 0.5000000 0.5000000 0.3407432), wk = 0.0026455 k( 365) = ( 0.5000000 0.5000000 0.3543729), wk = 0.0026455 k( 366) = ( 0.5000000 0.5000000 0.3680027), wk = 0.0026455 k( 367) = ( 0.5000000 0.5000000 0.3816324), wk = 0.0026455 k( 368) = ( 0.5000000 0.5000000 0.3952621), wk = 0.0026455 k( 369) = ( 0.5000000 0.5000000 0.4088918), wk = 0.0026455 k( 370) = ( 0.5000000 0.5000000 0.4225216), wk = 0.0026455 k( 371) = ( 0.5000000 0.5000000 0.4361513), wk = 0.0026455 k( 372) = ( 0.5000000 0.5000000 0.4497810), wk = 0.0026455 k( 373) = ( 0.5000000 0.5000000 0.4634108), wk = 0.0026455 k( 374) = ( 0.5000000 0.5000000 0.4770405), wk = 0.0026455 k( 375) = ( 0.5000000 0.5000000 0.4906702), wk = 0.0026455 k( 376) = ( 0.5000000 0.5000000 0.5042999), wk = 0.0026455 k( 377) = ( 0.5000000 0.5000000 0.5179297), wk = 0.0026455 k( 378) = ( 0.5000000 0.5000000 0.5315594), wk = 0.0026455 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0026455 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0026455 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0026455 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0026455 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0026455 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0026455 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0026455 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0026455 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0026455 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0026455 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0026455 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0026455 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0026455 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0026455 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0026455 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0026455 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0026455 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0026455 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0026455 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0026455 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0026455 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0026455 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0026455 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0026455 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0026455 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0026455 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0026455 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0026455 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0026455 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0026455 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0026455 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0026455 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0026455 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0026455 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0026455 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0026455 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026455 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026455 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0026455 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0026455 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0026455 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0026455 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0026455 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0026455 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0026455 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0026455 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0026455 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0026455 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0026455 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0026455 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0026455 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0026455 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0026455 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0026455 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0026455 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0026455 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0026455 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0026455 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0026455 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0026455 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0026455 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0026455 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0026455 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0026455 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0026455 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0026455 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0026455 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0026455 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0026455 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0026455 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0026455 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0026455 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0026455 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0026455 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026455 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026455 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0026455 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0026455 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0026455 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0026455 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0026455 k( 83) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0026455 k( 84) = ( 0.4326923 0.4326923 0.0000000), wk = 0.0026455 k( 85) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0026455 k( 86) = ( 0.4134615 0.4134615 0.0000000), wk = 0.0026455 k( 87) = ( 0.4038462 0.4038462 -0.0000000), wk = 0.0026455 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0026455 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0026455 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0026455 k( 91) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0026455 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0026455 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0026455 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0026455 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0026455 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0026455 k( 97) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0026455 k( 98) = ( 0.2980769 0.2980769 0.0000000), wk = 0.0026455 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0026455 k( 100) = ( 0.2788462 0.2788462 -0.0000000), wk = 0.0026455 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0026455 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0026455 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0026455 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0026455 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0026455 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0026455 k( 107) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0026455 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0026455 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0026455 k( 110) = ( 0.1826923 0.1826923 0.0000000), wk = 0.0026455 k( 111) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0026455 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0026455 k( 113) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0026455 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0026455 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0026455 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0026455 k( 117) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0026455 k( 118) = ( 0.1057692 0.1057692 0.0000000), wk = 0.0026455 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0026455 k( 120) = ( 0.0865385 0.0865385 0.0000000), wk = 0.0026455 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0026455 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0026455 k( 123) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0026455 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0026455 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0026455 k( 126) = ( 0.0288462 0.0288462 0.0000000), wk = 0.0026455 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0026455 k( 128) = ( 0.0096154 0.0096154 0.0000000), wk = 0.0026455 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026455 k( 131) = ( 0.0000000 0.0000000 0.0128205), wk = 0.0026455 k( 132) = ( 0.0000000 0.0000000 0.0256410), wk = 0.0026455 k( 133) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0026455 k( 134) = ( 0.0000000 0.0000000 0.0512821), wk = 0.0026455 k( 135) = ( 0.0000000 0.0000000 0.0641026), wk = 0.0026455 k( 136) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0026455 k( 137) = ( 0.0000000 0.0000000 0.0897436), wk = 0.0026455 k( 138) = ( 0.0000000 0.0000000 0.1025641), wk = 0.0026455 k( 139) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0026455 k( 140) = ( 0.0000000 0.0000000 0.1282051), wk = 0.0026455 k( 141) = ( 0.0000000 0.0000000 0.1410256), wk = 0.0026455 k( 142) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0026455 k( 143) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0026455 k( 144) = ( 0.0000000 0.0000000 0.1794872), wk = 0.0026455 k( 145) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0026455 k( 146) = ( 0.0000000 0.0000000 0.2051282), wk = 0.0026455 k( 147) = ( 0.0000000 0.0000000 0.2179487), wk = 0.0026455 k( 148) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0026455 k( 149) = ( 0.0000000 0.0000000 0.2435897), wk = 0.0026455 k( 150) = ( 0.0000000 0.0000000 0.2564103), wk = 0.0026455 k( 151) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0026455 k( 152) = ( 0.0000000 0.0000000 0.2820513), wk = 0.0026455 k( 153) = ( 0.0000000 0.0000000 0.2948718), wk = 0.0026455 k( 154) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0026455 k( 155) = ( 0.0000000 0.0000000 0.3205128), wk = 0.0026455 k( 156) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0026455 k( 157) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0026455 k( 158) = ( 0.0000000 0.0000000 0.3589744), wk = 0.0026455 k( 159) = ( 0.0000000 0.0000000 0.3717949), wk = 0.0026455 k( 160) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0026455 k( 161) = ( 0.0000000 0.0000000 0.3974359), wk = 0.0026455 k( 162) = ( 0.0000000 0.0000000 0.4102564), wk = 0.0026455 k( 163) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0026455 k( 164) = ( 0.0000000 0.0000000 0.4358974), wk = 0.0026455 k( 165) = ( 0.0000000 0.0000000 0.4487179), wk = 0.0026455 k( 166) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0026455 k( 167) = ( 0.0000000 0.0000000 0.4743590), wk = 0.0026455 k( 168) = ( 0.0000000 0.0000000 0.4871795), wk = 0.0026455 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 171) = ( 0.0000000 0.0135135 0.5000000), wk = 0.0026455 k( 172) = ( 0.0000000 0.0270270 0.5000000), wk = 0.0026455 k( 173) = ( 0.0000000 0.0405405 0.5000000), wk = 0.0026455 k( 174) = ( 0.0000000 0.0540540 0.5000000), wk = 0.0026455 k( 175) = ( 0.0000000 0.0675676 0.5000000), wk = 0.0026455 k( 176) = ( 0.0000000 0.0810811 0.5000000), wk = 0.0026455 k( 177) = ( 0.0000000 0.0945946 0.5000000), wk = 0.0026455 k( 178) = ( 0.0000000 0.1081081 0.5000000), wk = 0.0026455 k( 179) = ( 0.0000000 0.1216216 0.5000000), wk = 0.0026455 k( 180) = ( 0.0000000 0.1351351 0.5000000), wk = 0.0026455 k( 181) = ( 0.0000000 0.1486486 0.5000000), wk = 0.0026455 k( 182) = ( 0.0000000 0.1621622 0.5000000), wk = 0.0026455 k( 183) = ( 0.0000000 0.1756757 0.5000000), wk = 0.0026455 k( 184) = ( 0.0000000 0.1891892 0.5000000), wk = 0.0026455 k( 185) = ( 0.0000000 0.2027027 0.5000000), wk = 0.0026455 k( 186) = ( 0.0000000 0.2162162 0.5000000), wk = 0.0026455 k( 187) = ( 0.0000000 0.2297297 0.5000000), wk = 0.0026455 k( 188) = ( 0.0000000 0.2432432 0.5000000), wk = 0.0026455 k( 189) = ( 0.0000000 0.2567568 0.5000000), wk = 0.0026455 k( 190) = ( 0.0000000 0.2702703 0.5000000), wk = 0.0026455 k( 191) = ( 0.0000000 0.2837838 0.5000000), wk = 0.0026455 k( 192) = ( 0.0000000 0.2972973 0.5000000), wk = 0.0026455 k( 193) = ( 0.0000000 0.3108108 0.5000000), wk = 0.0026455 k( 194) = ( 0.0000000 0.3243243 0.5000000), wk = 0.0026455 k( 195) = ( 0.0000000 0.3378378 0.5000000), wk = 0.0026455 k( 196) = ( 0.0000000 0.3513514 0.5000000), wk = 0.0026455 k( 197) = ( 0.0000000 0.3648649 0.5000000), wk = 0.0026455 k( 198) = ( 0.0000000 0.3783784 0.5000000), wk = 0.0026455 k( 199) = ( 0.0000000 0.3918919 0.5000000), wk = 0.0026455 k( 200) = ( 0.0000000 0.4054054 0.5000000), wk = 0.0026455 k( 201) = ( 0.0000000 0.4189189 0.5000000), wk = 0.0026455 k( 202) = ( 0.0000000 0.4324324 0.5000000), wk = 0.0026455 k( 203) = ( 0.0000000 0.4459459 0.5000000), wk = 0.0026455 k( 204) = ( 0.0000000 0.4594595 0.5000000), wk = 0.0026455 k( 205) = ( 0.0000000 0.4729730 0.5000000), wk = 0.0026455 k( 206) = ( 0.0000000 0.4864865 0.5000000), wk = 0.0026455 k( 207) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 208) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 209) = ( 0.0135135 0.5000000 0.5000000), wk = 0.0026455 k( 210) = ( 0.0270270 0.5000000 0.5000000), wk = 0.0026455 k( 211) = ( 0.0405405 0.5000000 0.5000000), wk = 0.0026455 k( 212) = ( 0.0540540 0.5000000 0.5000000), wk = 0.0026455 k( 213) = ( 0.0675676 0.5000000 0.5000000), wk = 0.0026455 k( 214) = ( 0.0810811 0.5000000 0.5000000), wk = 0.0026455 k( 215) = ( 0.0945946 0.5000000 0.5000000), wk = 0.0026455 k( 216) = ( 0.1081081 0.5000000 0.5000000), wk = 0.0026455 k( 217) = ( 0.1216216 0.5000000 0.5000000), wk = 0.0026455 k( 218) = ( 0.1351351 0.5000000 0.5000000), wk = 0.0026455 k( 219) = ( 0.1486486 0.5000000 0.5000000), wk = 0.0026455 k( 220) = ( 0.1621622 0.5000000 0.5000000), wk = 0.0026455 k( 221) = ( 0.1756757 0.5000000 0.5000000), wk = 0.0026455 k( 222) = ( 0.1891892 0.5000000 0.5000000), wk = 0.0026455 k( 223) = ( 0.2027027 0.5000000 0.5000000), wk = 0.0026455 k( 224) = ( 0.2162162 0.5000000 0.5000000), wk = 0.0026455 k( 225) = ( 0.2297297 0.5000000 0.5000000), wk = 0.0026455 k( 226) = ( 0.2432432 0.5000000 0.5000000), wk = 0.0026455 k( 227) = ( 0.2567568 0.5000000 0.5000000), wk = 0.0026455 k( 228) = ( 0.2702703 0.5000000 0.5000000), wk = 0.0026455 k( 229) = ( 0.2837838 0.5000000 0.5000000), wk = 0.0026455 k( 230) = ( 0.2972973 0.5000000 0.5000000), wk = 0.0026455 k( 231) = ( 0.3108108 0.5000000 0.5000000), wk = 0.0026455 k( 232) = ( 0.3243243 0.5000000 0.5000000), wk = 0.0026455 k( 233) = ( 0.3378378 0.5000000 0.5000000), wk = 0.0026455 k( 234) = ( 0.3513514 0.5000000 0.5000000), wk = 0.0026455 k( 235) = ( 0.3648649 0.5000000 0.5000000), wk = 0.0026455 k( 236) = ( 0.3783784 0.5000000 0.5000000), wk = 0.0026455 k( 237) = ( 0.3918919 0.5000000 0.5000000), wk = 0.0026455 k( 238) = ( 0.4054054 0.5000000 0.5000000), wk = 0.0026455 k( 239) = ( 0.4189189 0.5000000 0.5000000), wk = 0.0026455 k( 240) = ( 0.4324324 0.5000000 0.5000000), wk = 0.0026455 k( 241) = ( 0.4459459 0.5000000 0.5000000), wk = 0.0026455 k( 242) = ( 0.4594595 0.5000000 0.5000000), wk = 0.0026455 k( 243) = ( 0.4729730 0.5000000 0.5000000), wk = 0.0026455 k( 244) = ( 0.4864865 0.5000000 0.5000000), wk = 0.0026455 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 k( 247) = ( 0.4903846 0.4903846 0.5000000), wk = 0.0026455 k( 248) = ( 0.4807692 0.4807692 0.5000000), wk = 0.0026455 k( 249) = ( 0.4711538 0.4711538 0.5000000), wk = 0.0026455 k( 250) = ( 0.4615385 0.4615385 0.5000000), wk = 0.0026455 k( 251) = ( 0.4519231 0.4519231 0.5000000), wk = 0.0026455 k( 252) = ( 0.4423077 0.4423077 0.5000000), wk = 0.0026455 k( 253) = ( 0.4326923 0.4326923 0.5000000), wk = 0.0026455 k( 254) = ( 0.4230769 0.4230769 0.5000000), wk = 0.0026455 k( 255) = ( 0.4134615 0.4134615 0.5000000), wk = 0.0026455 k( 256) = ( 0.4038462 0.4038462 0.5000000), wk = 0.0026455 k( 257) = ( 0.3942308 0.3942308 0.5000000), wk = 0.0026455 k( 258) = ( 0.3846154 0.3846154 0.5000000), wk = 0.0026455 k( 259) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0026455 k( 260) = ( 0.3653846 0.3653846 0.5000000), wk = 0.0026455 k( 261) = ( 0.3557692 0.3557692 0.5000000), wk = 0.0026455 k( 262) = ( 0.3461538 0.3461538 0.5000000), wk = 0.0026455 k( 263) = ( 0.3365385 0.3365385 0.5000000), wk = 0.0026455 k( 264) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0026455 k( 265) = ( 0.3173077 0.3173077 0.5000000), wk = 0.0026455 k( 266) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0026455 k( 267) = ( 0.2980769 0.2980769 0.5000000), wk = 0.0026455 k( 268) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0026455 k( 269) = ( 0.2788462 0.2788462 0.5000000), wk = 0.0026455 k( 270) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0026455 k( 271) = ( 0.2596154 0.2596154 0.5000000), wk = 0.0026455 k( 272) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026455 k( 273) = ( 0.2403846 0.2403846 0.5000000), wk = 0.0026455 k( 274) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0026455 k( 275) = ( 0.2211539 0.2211539 0.5000000), wk = 0.0026455 k( 276) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0026455 k( 277) = ( 0.2019231 0.2019231 0.5000000), wk = 0.0026455 k( 278) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0026455 k( 279) = ( 0.1826923 0.1826923 0.5000000), wk = 0.0026455 k( 280) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0026455 k( 281) = ( 0.1634615 0.1634615 0.5000000), wk = 0.0026455 k( 282) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0026455 k( 283) = ( 0.1442308 0.1442308 0.5000000), wk = 0.0026455 k( 284) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0026455 k( 285) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0026455 k( 286) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0026455 k( 287) = ( 0.1057692 0.1057692 0.5000000), wk = 0.0026455 k( 288) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0026455 k( 289) = ( 0.0865385 0.0865385 0.5000000), wk = 0.0026455 k( 290) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0026455 k( 291) = ( 0.0673077 0.0673077 0.5000000), wk = 0.0026455 k( 292) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0026455 k( 293) = ( 0.0480769 0.0480769 0.5000000), wk = 0.0026455 k( 294) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0026455 k( 295) = ( 0.0288462 0.0288462 0.5000000), wk = 0.0026455 k( 296) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0026455 k( 297) = ( 0.0096154 0.0096154 0.5000000), wk = 0.0026455 k( 298) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026455 k( 299) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026455 k( 300) = ( 0.0000000 0.5000000 0.0128205), wk = 0.0026455 k( 301) = ( 0.0000000 0.5000000 0.0256410), wk = 0.0026455 k( 302) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0026455 k( 303) = ( 0.0000000 0.5000000 0.0512821), wk = 0.0026455 k( 304) = ( 0.0000000 0.5000000 0.0641026), wk = 0.0026455 k( 305) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0026455 k( 306) = ( 0.0000000 0.5000000 0.0897436), wk = 0.0026455 k( 307) = ( 0.0000000 0.5000000 0.1025641), wk = 0.0026455 k( 308) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0026455 k( 309) = ( 0.0000000 0.5000000 0.1282051), wk = 0.0026455 k( 310) = ( 0.0000000 0.5000000 0.1410256), wk = 0.0026455 k( 311) = ( 0.0000000 0.5000000 0.1538462), wk = 0.0026455 k( 312) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0026455 k( 313) = ( 0.0000000 0.5000000 0.1794872), wk = 0.0026455 k( 314) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0026455 k( 315) = ( 0.0000000 0.5000000 0.2051282), wk = 0.0026455 k( 316) = ( 0.0000000 0.5000000 0.2179487), wk = 0.0026455 k( 317) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0026455 k( 318) = ( 0.0000000 0.5000000 0.2435897), wk = 0.0026455 k( 319) = ( 0.0000000 0.5000000 0.2564103), wk = 0.0026455 k( 320) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0026455 k( 321) = ( 0.0000000 0.5000000 0.2820513), wk = 0.0026455 k( 322) = ( 0.0000000 0.5000000 0.2948718), wk = 0.0026455 k( 323) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0026455 k( 324) = ( 0.0000000 0.5000000 0.3205128), wk = 0.0026455 k( 325) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0026455 k( 326) = ( 0.0000000 0.5000000 0.3461538), wk = 0.0026455 k( 327) = ( 0.0000000 0.5000000 0.3589744), wk = 0.0026455 k( 328) = ( 0.0000000 0.5000000 0.3717949), wk = 0.0026455 k( 329) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0026455 k( 330) = ( 0.0000000 0.5000000 0.3974359), wk = 0.0026455 k( 331) = ( 0.0000000 0.5000000 0.4102564), wk = 0.0026455 k( 332) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0026455 k( 333) = ( 0.0000000 0.5000000 0.4358974), wk = 0.0026455 k( 334) = ( 0.0000000 0.5000000 0.4487179), wk = 0.0026455 k( 335) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0026455 k( 336) = ( 0.0000000 0.5000000 0.4743590), wk = 0.0026455 k( 337) = ( 0.0000000 0.5000000 0.4871795), wk = 0.0026455 k( 338) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0026455 k( 339) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026455 k( 340) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0026455 k( 341) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0026455 k( 342) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0026455 k( 343) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0026455 k( 344) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0026455 k( 345) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0026455 k( 346) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0026455 k( 347) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0026455 k( 348) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0026455 k( 349) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0026455 k( 350) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0026455 k( 351) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0026455 k( 352) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0026455 k( 353) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0026455 k( 354) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0026455 k( 355) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0026455 k( 356) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0026455 k( 357) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0026455 k( 358) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0026455 k( 359) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0026455 k( 360) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0026455 k( 361) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0026455 k( 362) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0026455 k( 363) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0026455 k( 364) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0026455 k( 365) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0026455 k( 366) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0026455 k( 367) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0026455 k( 368) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0026455 k( 369) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0026455 k( 370) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0026455 k( 371) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0026455 k( 372) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0026455 k( 373) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0026455 k( 374) = ( 0.5000000 0.5000000 0.4487180), wk = 0.0026455 k( 375) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0026455 k( 376) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0026455 k( 377) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0026455 k( 378) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026455 Dense grid: 32389 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 23979 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 180, 26) NL pseudopotentials 0.07 Mb ( 90, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 180, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./AgBr.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.1 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.7 secs Computing kpt #: 33 total cpu time spent up to now is 5.8 secs Computing kpt #: 34 total cpu time spent up to now is 5.9 secs Computing kpt #: 35 total cpu time spent up to now is 6.0 secs Computing kpt #: 36 total cpu time spent up to now is 6.1 secs Computing kpt #: 37 total cpu time spent up to now is 6.2 secs Computing kpt #: 38 total cpu time spent up to now is 6.3 secs Computing kpt #: 39 total cpu time spent up to now is 6.4 secs Computing kpt #: 40 total cpu time spent up to now is 6.5 secs Computing kpt #: 41 total cpu time spent up to now is 6.6 secs Computing kpt #: 42 total cpu time spent up to now is 6.7 secs Computing kpt #: 43 total cpu time spent up to now is 6.8 secs Computing kpt #: 44 total cpu time spent up to now is 6.9 secs Computing kpt #: 45 total cpu time spent up to now is 7.0 secs Computing kpt #: 46 total cpu time spent up to now is 7.1 secs Computing kpt #: 47 total cpu time spent up to now is 7.2 secs Computing kpt #: 48 total cpu time spent up to now is 7.3 secs Computing kpt #: 49 total cpu time spent up to now is 7.4 secs Computing kpt #: 50 total cpu time spent up to now is 7.5 secs Computing kpt #: 51 total cpu time spent up to now is 7.7 secs Computing kpt #: 52 total cpu time spent up to now is 7.8 secs Computing kpt #: 53 total cpu time spent up to now is 7.9 secs Computing kpt #: 54 total cpu time spent up to now is 8.0 secs Computing kpt #: 55 total cpu time spent up to now is 8.1 secs Computing kpt #: 56 total cpu time spent up to now is 8.2 secs Computing kpt #: 57 total cpu time spent up to now is 8.4 secs Computing kpt #: 58 total cpu time spent up to now is 8.5 secs Computing kpt #: 59 total cpu time spent up to now is 8.6 secs Computing kpt #: 60 total cpu time spent up to now is 8.8 secs Computing kpt #: 61 total cpu time spent up to now is 8.9 secs Computing kpt #: 62 total cpu time spent up to now is 9.0 secs Computing kpt #: 63 total cpu time spent up to now is 9.2 secs Computing kpt #: 64 total cpu time spent up to now is 9.3 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.7 secs Computing kpt #: 68 total cpu time spent up to now is 9.8 secs Computing kpt #: 69 total cpu time spent up to now is 10.0 secs Computing kpt #: 70 total cpu time spent up to now is 10.1 secs Computing kpt #: 71 total cpu time spent up to now is 10.2 secs Computing kpt #: 72 total cpu time spent up to now is 10.3 secs Computing kpt #: 73 total cpu time spent up to now is 10.4 secs Computing kpt #: 74 total cpu time spent up to now is 10.5 secs Computing kpt #: 75 total cpu time spent up to now is 10.6 secs Computing kpt #: 76 total cpu time spent up to now is 10.7 secs Computing kpt #: 77 total cpu time spent up to now is 10.8 secs Computing kpt #: 78 total cpu time spent up to now is 10.9 secs Computing kpt #: 79 total cpu time spent up to now is 11.0 secs Computing kpt #: 80 total cpu time spent up to now is 11.2 secs Computing kpt #: 81 total cpu time spent up to now is 11.3 secs Computing kpt #: 82 total cpu time spent up to now is 11.4 secs Computing kpt #: 83 total cpu time spent up to now is 11.5 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.7 secs Computing kpt #: 86 total cpu time spent up to now is 11.9 secs Computing kpt #: 87 total cpu time spent up to now is 12.0 secs Computing kpt #: 88 total cpu time spent up to now is 12.1 secs Computing kpt #: 89 total cpu time spent up to now is 12.3 secs Computing kpt #: 90 total cpu time spent up to now is 12.4 secs Computing kpt #: 91 total cpu time spent up to now is 12.5 secs Computing kpt #: 92 total cpu time spent up to now is 12.7 secs Computing kpt #: 93 total cpu time spent up to now is 12.8 secs Computing kpt #: 94 total cpu time spent up to now is 13.0 secs Computing kpt #: 95 total cpu time spent up to now is 13.1 secs Computing kpt #: 96 total cpu time spent up to now is 13.3 secs Computing kpt #: 97 total cpu time spent up to now is 13.4 secs Computing kpt #: 98 total cpu time spent up to now is 13.5 secs Computing kpt #: 99 total cpu time spent up to now is 13.6 secs Computing kpt #: 100 total cpu time spent up to now is 13.7 secs Computing kpt #: 101 total cpu time spent up to now is 13.9 secs Computing kpt #: 102 total cpu time spent up to now is 14.0 secs Computing kpt #: 103 total cpu time spent up to now is 14.1 secs Computing kpt #: 104 total cpu time spent up to now is 14.2 secs Computing kpt #: 105 total cpu time spent up to now is 14.4 secs Computing kpt #: 106 total cpu time spent up to now is 14.5 secs Computing kpt #: 107 total cpu time spent up to now is 14.7 secs Computing kpt #: 108 total cpu 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17.0 secs Computing kpt #: 124 total cpu time spent up to now is 17.1 secs Computing kpt #: 125 total cpu time spent up to now is 17.2 secs Computing kpt #: 126 total cpu time spent up to now is 17.3 secs Computing kpt #: 127 total cpu time spent up to now is 17.5 secs Computing kpt #: 128 total cpu time spent up to now is 17.6 secs Computing kpt #: 129 total cpu time spent up to now is 17.7 secs Computing kpt #: 130 total cpu time spent up to now is 17.9 secs Computing kpt #: 131 total cpu time spent up to now is 18.0 secs Computing kpt #: 132 total cpu time spent up to now is 18.1 secs Computing kpt #: 133 total cpu time spent up to now is 18.2 secs Computing kpt #: 134 total cpu time spent up to now is 18.4 secs Computing kpt #: 135 total cpu time spent up to now is 18.5 secs Computing kpt #: 136 total cpu time spent up to now is 18.6 secs Computing kpt #: 137 total cpu time spent up to now is 18.7 secs Computing kpt #: 138 total cpu time spent up to now is 18.8 secs Computing kpt 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spent up to now is 20.9 secs Computing kpt #: 155 total cpu time spent up to now is 21.1 secs Computing kpt #: 156 total cpu time spent up to now is 21.2 secs Computing kpt #: 157 total cpu time spent up to now is 21.3 secs Computing kpt #: 158 total cpu time spent up to now is 21.4 secs Computing kpt #: 159 total cpu time spent up to now is 21.6 secs Computing kpt #: 160 total cpu time spent up to now is 21.7 secs Computing kpt #: 161 total cpu time spent up to now is 21.9 secs Computing kpt #: 162 total cpu time spent up to now is 22.0 secs Computing kpt #: 163 total cpu time spent up to now is 22.1 secs Computing kpt #: 164 total cpu time spent up to now is 22.3 secs Computing kpt #: 165 total cpu time spent up to now is 22.4 secs Computing kpt #: 166 total cpu time spent up to now is 22.5 secs Computing kpt #: 167 total cpu time spent up to now is 22.7 secs Computing kpt #: 168 total cpu time spent up to now is 22.8 secs Computing kpt #: 169 total cpu time spent up to now is 22.9 secs Computing kpt #: 170 total cpu time spent up to now is 23.1 secs Computing kpt #: 171 total cpu time spent up to now is 23.2 secs Computing kpt #: 172 total cpu time spent up to now is 23.3 secs Computing kpt #: 173 total cpu time spent up to now is 23.4 secs Computing kpt #: 174 total cpu time spent up to now is 23.5 secs Computing kpt #: 175 total cpu time spent up to now is 23.6 secs Computing kpt #: 176 total cpu time spent up to now is 23.7 secs Computing kpt #: 177 total cpu time spent up to now is 23.8 secs Computing kpt #: 178 total cpu time spent up to now is 23.9 secs Computing kpt #: 179 total cpu time spent up to now is 24.0 secs Computing kpt #: 180 total cpu time spent up to now is 24.1 secs Computing kpt #: 181 total cpu time spent up to now is 24.2 secs Computing kpt #: 182 total cpu time spent up to now is 24.3 secs Computing kpt #: 183 total cpu time spent up to now is 24.4 secs Computing kpt #: 184 total cpu time spent up to now is 24.5 secs Computing kpt #: 185 total cpu time spent up to now is 24.6 secs Computing kpt #: 186 total cpu time spent up to now is 24.7 secs Computing kpt #: 187 total cpu time spent up to now is 24.8 secs Computing kpt #: 188 total cpu time spent up to now is 24.9 secs Computing kpt #: 189 total cpu time spent up to now is 25.0 secs Computing kpt #: 190 total cpu time spent up to now is 25.1 secs Computing kpt #: 191 total cpu time spent up to now is 25.3 secs Computing kpt #: 192 total cpu time spent up to now is 25.4 secs Computing kpt #: 193 total cpu time spent up to now is 25.5 secs Computing kpt #: 194 total cpu time spent up to now is 25.6 secs Computing kpt #: 195 total cpu time spent up to now is 25.7 secs Computing kpt #: 196 total cpu time spent up to now is 25.9 secs Computing kpt #: 197 total cpu time spent up to now is 26.0 secs Computing kpt #: 198 total cpu time spent up to now is 26.2 secs Computing kpt #: 199 total cpu time spent up to now is 26.3 secs Computing kpt #: 200 total cpu time spent up to now is 26.5 secs Computing kpt #: 201 total cpu time spent up to now is 26.6 secs Computing kpt #: 202 total cpu time spent up to now is 26.7 secs Computing kpt #: 203 total cpu time spent up to now is 26.8 secs Computing kpt #: 204 total cpu time spent up to now is 26.9 secs Computing kpt #: 205 total cpu time spent up to now is 27.0 secs Computing kpt #: 206 total cpu time spent up to now is 27.2 secs Computing kpt #: 207 total cpu time spent up to now is 27.3 secs Computing kpt #: 208 total cpu time spent up to now is 27.4 secs Computing kpt #: 209 total cpu time spent up to now is 27.5 secs Computing kpt #: 210 total cpu time spent up to now is 27.6 secs Computing kpt #: 211 total cpu time spent up to now is 27.7 secs Computing kpt #: 212 total cpu time spent up to now is 27.8 secs Computing kpt #: 213 total cpu time spent up to now is 28.0 secs Computing kpt #: 214 total cpu time spent up to now is 28.1 secs Computing kpt #: 215 total cpu time spent up to now is 28.3 secs Computing kpt #: 216 total cpu time spent up to now is 28.4 secs Computing kpt #: 217 total cpu time spent up to now is 28.5 secs Computing kpt #: 218 total cpu time spent up to now is 28.6 secs Computing kpt #: 219 total cpu time spent up to now is 28.7 secs Computing kpt #: 220 total cpu time spent up to now is 28.8 secs Computing kpt #: 221 total cpu time spent up to now is 28.9 secs Computing kpt #: 222 total cpu time spent up to now is 29.0 secs Computing kpt #: 223 total cpu time spent up to now is 29.1 secs Computing kpt #: 224 total cpu time spent up to now is 29.2 secs Computing kpt #: 225 total cpu time spent up to now is 29.3 secs Computing kpt #: 226 total cpu time spent up to now is 29.4 secs Computing kpt #: 227 total cpu time spent up to now is 29.5 secs Computing kpt #: 228 total cpu time spent up to now is 29.6 secs Computing kpt #: 229 total cpu time spent up to now is 29.7 secs Computing kpt #: 230 total cpu time spent up to now is 29.8 secs Computing kpt #: 231 total cpu time spent up to now is 29.8 secs Computing kpt #: 232 total cpu time spent up to now is 29.9 secs Computing kpt #: 233 total cpu time spent up to now is 30.0 secs Computing kpt #: 234 total cpu time spent up to now is 30.1 secs Computing kpt #: 235 total cpu time spent up to now is 30.2 secs Computing kpt #: 236 total cpu time spent up to now is 30.3 secs Computing kpt #: 237 total cpu time spent up to now is 30.4 secs Computing kpt #: 238 total cpu time spent up to now is 30.4 secs Computing kpt #: 239 total cpu time spent up to now is 30.5 secs Computing kpt #: 240 total cpu time spent up to now is 30.6 secs Computing kpt #: 241 total cpu time spent up to now is 30.7 secs Computing kpt #: 242 total cpu time spent up to now is 30.8 secs Computing kpt #: 243 total cpu time spent up to now is 30.9 secs Computing kpt #: 244 total cpu time spent up to now is 30.9 secs Computing kpt #: 245 total cpu time spent up to now is 31.0 secs Computing kpt #: 246 total cpu time spent up to now is 31.1 secs Computing kpt #: 247 total cpu time spent up to now is 31.2 secs Computing kpt #: 248 total cpu time spent up to now is 31.2 secs Computing kpt #: 249 total cpu time spent up to now is 31.3 secs Computing kpt #: 250 total cpu time spent up to now is 31.4 secs Computing kpt #: 251 total cpu time spent up to now is 31.5 secs Computing kpt #: 252 total cpu time spent up to now is 31.6 secs Computing kpt #: 253 total cpu time spent up to now is 31.7 secs Computing kpt #: 254 total cpu time spent up to now is 31.7 secs Computing kpt #: 255 total cpu time spent up to now is 31.8 secs Computing kpt #: 256 total cpu time spent up to now is 31.9 secs Computing kpt #: 257 total cpu time spent up to now is 32.0 secs Computing kpt #: 258 total cpu time spent up to now is 32.1 secs Computing kpt #: 259 total cpu time spent up to now is 32.2 secs Computing kpt #: 260 total cpu time spent up to now is 32.3 secs Computing kpt #: 261 total cpu time spent up to now is 32.4 secs Computing kpt #: 262 total cpu time spent up to now is 32.4 secs Computing kpt #: 263 total cpu time spent up to now is 32.5 secs Computing kpt #: 264 total cpu time spent up to now is 32.6 secs Computing kpt #: 265 total cpu time spent up to now is 32.7 secs Computing kpt #: 266 total cpu time spent up to now is 32.8 secs Computing kpt #: 267 total cpu time spent up to now is 32.9 secs Computing kpt #: 268 total cpu time spent up to now is 33.0 secs Computing kpt #: 269 total cpu time spent up to now is 33.1 secs Computing kpt #: 270 total cpu time spent up to now is 33.2 secs Computing kpt #: 271 total cpu time spent up to now is 33.3 secs Computing kpt #: 272 total cpu time spent up to now is 33.4 secs Computing kpt #: 273 total cpu time spent up to now is 33.5 secs Computing kpt #: 274 total cpu time spent up to now is 33.6 secs Computing kpt #: 275 total cpu time spent up to now is 33.7 secs Computing kpt #: 276 total cpu time spent up to now is 33.8 secs Computing kpt #: 277 total cpu time spent up to now is 33.9 secs Computing kpt #: 278 total cpu time spent up to now is 34.0 secs Computing kpt #: 279 total cpu time spent up to now is 34.1 secs Computing kpt #: 280 total cpu time spent up to now is 34.2 secs Computing kpt #: 281 total cpu time spent up to now is 34.3 secs Computing kpt #: 282 total cpu time spent up to now is 34.5 secs Computing kpt #: 283 total cpu time spent up to now is 34.6 secs Computing kpt #: 284 total cpu time spent up to now is 34.7 secs Computing kpt #: 285 total cpu time spent up to now is 34.8 secs Computing kpt #: 286 total cpu time spent up to now is 34.9 secs Computing kpt #: 287 total cpu time spent up to now is 35.0 secs Computing kpt #: 288 total cpu time spent up to now is 35.1 secs Computing kpt #: 289 total cpu time spent up to now is 35.2 secs Computing kpt #: 290 total cpu time spent up to now is 35.3 secs Computing kpt #: 291 total cpu time spent up to now is 35.4 secs Computing kpt #: 292 total cpu time spent up to now is 35.5 secs Computing kpt #: 293 total cpu time spent up to now is 35.6 secs Computing kpt #: 294 total cpu time spent up to now is 35.7 secs Computing kpt #: 295 total cpu time spent up to now is 35.8 secs Computing kpt #: 296 total cpu time spent up to now is 35.9 secs Computing kpt #: 297 total cpu time spent up to now is 36.0 secs Computing kpt #: 298 total cpu time spent up to now is 36.1 secs Computing kpt #: 299 total cpu time spent up to now is 36.2 secs Computing kpt #: 300 total cpu time spent up to now is 36.3 secs Computing kpt #: 301 total cpu time spent up to now is 36.4 secs Computing kpt #: 302 total cpu time spent up to now is 36.5 secs Computing kpt #: 303 total cpu time spent up to now is 36.6 secs Computing kpt #: 304 total cpu time spent up to now is 36.7 secs Computing kpt #: 305 total cpu time spent up to now is 36.8 secs Computing kpt #: 306 total cpu time spent up to now is 36.9 secs Computing kpt #: 307 total cpu time spent up to now is 37.0 secs Computing kpt #: 308 total cpu time spent up to now is 37.1 secs Computing kpt #: 309 total cpu time spent up to now is 37.2 secs Computing kpt #: 310 total cpu time spent up to now is 37.3 secs Computing kpt #: 311 total cpu time spent up to now is 37.4 secs Computing kpt #: 312 total cpu time spent up to now is 37.5 secs Computing kpt #: 313 total cpu time spent up to now is 37.6 secs Computing kpt #: 314 total cpu time spent up to now is 37.7 secs Computing kpt #: 315 total cpu time spent up to now is 37.8 secs Computing kpt #: 316 total cpu time spent up to now is 37.9 secs Computing kpt #: 317 total cpu time spent up to now is 38.0 secs Computing kpt #: 318 total cpu time spent up to now is 38.1 secs Computing kpt #: 319 total cpu time spent up to now is 38.2 secs Computing kpt #: 320 total cpu time spent up to now is 38.3 secs Computing kpt #: 321 total cpu time spent up to now is 38.4 secs Computing kpt #: 322 total cpu time spent up to now is 38.5 secs Computing kpt #: 323 total cpu time spent up to now is 38.6 secs Computing kpt #: 324 total cpu time spent up to now is 38.7 secs Computing kpt #: 325 total cpu time spent up to now is 38.8 secs Computing kpt #: 326 total cpu time spent up to now is 38.9 secs Computing kpt #: 327 total cpu time spent up to now is 39.1 secs Computing kpt #: 328 total cpu time spent up to now is 39.2 secs Computing kpt #: 329 total cpu time spent up to now is 39.4 secs Computing kpt #: 330 total cpu time spent up to now is 39.5 secs Computing kpt #: 331 total cpu time spent up to now is 39.6 secs Computing kpt #: 332 total cpu time spent up to now is 39.8 secs Computing kpt #: 333 total cpu time spent up to now is 39.9 secs Computing kpt #: 334 total cpu time spent up to now is 40.0 secs Computing kpt #: 335 total cpu time spent up to now is 40.1 secs Computing kpt #: 336 total cpu time spent up to now is 40.2 secs Computing kpt #: 337 total cpu time spent up to now is 40.3 secs Computing kpt #: 338 total cpu time spent up to now is 40.4 secs Computing kpt #: 339 total cpu time spent up to now is 40.5 secs Computing kpt #: 340 total cpu time spent up to now is 40.7 secs Computing kpt #: 341 total cpu time spent up to now is 40.8 secs Computing kpt #: 342 total cpu time spent up to now is 40.9 secs Computing kpt #: 343 total cpu time spent up to now is 41.0 secs Computing kpt #: 344 total cpu time spent up to now is 41.1 secs Computing kpt #: 345 total cpu time spent up to now is 41.2 secs Computing kpt #: 346 total cpu time spent up to now is 41.4 secs Computing kpt #: 347 total cpu time spent up to now is 41.5 secs Computing kpt #: 348 total cpu time spent up to now is 41.6 secs Computing kpt #: 349 total cpu time spent up to now is 41.8 secs Computing kpt #: 350 total cpu time spent up to now is 41.9 secs Computing kpt #: 351 total cpu time spent up to now is 42.0 secs Computing kpt #: 352 total cpu time spent up to now is 42.1 secs Computing kpt #: 353 total cpu time spent up to now is 42.2 secs Computing kpt #: 354 total cpu time spent up to now is 42.3 secs Computing kpt #: 355 total cpu time spent up to now is 42.4 secs Computing kpt #: 356 total cpu time spent up to now is 42.5 secs Computing kpt #: 357 total cpu time spent up to now is 42.6 secs Computing kpt #: 358 total cpu time spent up to now is 42.7 secs Computing kpt #: 359 total cpu time spent up to now is 42.8 secs Computing kpt #: 360 total cpu time spent up to now is 42.8 secs Computing kpt #: 361 total cpu time spent up to now is 42.9 secs Computing kpt #: 362 total cpu time spent up to now is 43.0 secs Computing kpt #: 363 total cpu time spent up to now is 43.1 secs Computing kpt #: 364 total cpu time spent up to now is 43.2 secs Computing kpt #: 365 total cpu time spent up to now is 43.3 secs Computing kpt #: 366 total cpu time spent up to now is 43.4 secs Computing kpt #: 367 total cpu time spent up to now is 43.5 secs Computing kpt #: 368 total cpu time spent up to now is 43.5 secs Computing kpt #: 369 total cpu time spent up to now is 43.6 secs Computing kpt #: 370 total cpu time spent up to now is 43.7 secs Computing kpt #: 371 total cpu time spent up to now is 43.8 secs Computing kpt #: 372 total cpu time spent up to now is 43.9 secs Computing kpt #: 373 total cpu time spent up to now is 43.9 secs Computing kpt #: 374 total cpu time spent up to now is 44.0 secs Computing kpt #: 375 total cpu time spent up to now is 44.1 secs Computing kpt #: 376 total cpu time spent up to now is 44.2 secs Computing kpt #: 377 total cpu time spent up to now is 44.3 secs Computing kpt #: 378 total cpu time spent up to now is 44.3 secs ethr = 5.56E-08, avg # of iterations = 15.3 total cpu time spent up to now is 44.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3037 PWs) bands (ev): -11.4446 -11.4446 -1.1327 -1.1327 -1.1002 -1.1002 -0.5700 -0.5700 -0.5508 -0.5508 -0.4360 -0.4360 0.5813 0.5813 0.9991 0.9991 1.2604 1.2604 1.6087 1.6087 9.5400 9.5400 9.9571 9.9571 10.3707 10.3707 k = 0.0000 0.0135-0.0000 ( 3037 PWs) bands (ev): -11.4445 -11.4445 -1.1327 -1.1327 -1.1002 -1.1002 -0.5701 -0.5701 -0.5511 -0.5511 -0.4363 -0.4363 0.5788 0.5788 0.9935 0.9935 1.2595 1.2595 1.6199 1.6199 9.5340 9.5340 9.9529 9.9529 10.3747 10.3747 k = 0.0000 0.0270-0.0000 ( 3021 PWs) bands (ev): -11.4440 -11.4440 -1.1327 -1.1327 -1.1002 -1.1002 -0.5703 -0.5703 -0.5517 -0.5517 -0.4369 -0.4369 0.5711 0.5711 0.9782 0.9782 1.2577 1.2577 1.6513 1.6513 9.5153 9.5153 9.9419 9.9419 10.3851 10.3851 k = 0.0000 0.0405-0.0000 ( 3021 PWs) bands (ev): -11.4433 -11.4433 -1.1327 -1.1327 -1.1003 -1.1003 -0.5708 -0.5708 -0.5529 -0.5529 -0.4381 -0.4381 0.5575 0.5575 0.9567 0.9567 1.2565 1.2565 1.6986 1.6986 9.4823 9.4823 9.9281 9.9281 10.3983 10.3983 k = 0.0000 0.0541-0.0000 ( 3017 PWs) bands (ev): -11.4423 -11.4423 -1.1327 -1.1327 -1.1005 -1.1005 -0.5715 -0.5715 -0.5545 -0.5545 -0.4397 -0.4397 0.5371 0.5371 0.9334 0.9334 1.2570 1.2570 1.7572 1.7572 9.4338 9.4338 9.9155 9.9155 10.4095 10.4095 k = 0.0000 0.0676-0.0000 ( 3017 PWs) bands (ev): -11.4410 -11.4410 -1.1328 -1.1328 -1.1008 -1.1008 -0.5726 -0.5726 -0.5565 -0.5565 -0.4417 -0.4417 0.5092 0.5092 0.9123 0.9123 1.2593 1.2593 1.8237 1.8237 9.3693 9.3693 9.9071 9.9071 10.4139 10.4139 k = 0.0000 0.0811-0.0000 ( 3021 PWs) bands (ev): -11.4394 -11.4394 -1.1329 -1.1329 -1.1012 -1.1012 -0.5741 -0.5741 -0.5590 -0.5590 -0.4441 -0.4441 0.4738 0.4738 0.8957 0.8957 1.2635 1.2635 1.8959 1.8959 9.2897 9.2897 9.9039 9.9039 10.4081 10.4081 k = 0.0000 0.0946-0.0000 ( 3021 PWs) bands (ev): -11.4376 -11.4376 -1.1330 -1.1330 -1.1018 -1.1018 -0.5761 -0.5761 -0.5616 -0.5616 -0.4467 -0.4467 0.4318 0.4318 0.8846 0.8846 1.2692 1.2692 1.9720 1.9720 9.1967 9.1967 9.9060 9.9060 10.3911 10.3911 k = 0.0000 0.1081-0.0000 ( 3021 PWs) bands (ev): -11.4355 -11.4355 -1.1332 -1.1332 -1.1025 -1.1025 -0.5791 -0.5791 -0.5643 -0.5643 -0.4496 -0.4496 0.3846 0.3846 0.8788 0.8788 1.2763 1.2763 2.0512 2.0512 9.0922 9.0922 9.9127 9.9127 10.3637 10.3637 k = 0.0000 0.1216-0.0000 ( 3025 PWs) bands (ev): -11.4332 -11.4332 -1.1334 -1.1334 -1.1034 -1.1034 -0.5830 -0.5830 -0.5669 -0.5669 -0.4528 -0.4528 0.3339 0.3339 0.8777 0.8777 1.2846 1.2846 2.1326 2.1326 8.9781 8.9781 9.9233 9.9233 10.3279 10.3279 k = 0.0000 0.1351-0.0000 ( 3026 PWs) bands (ev): -11.4307 -11.4307 -1.1337 -1.1337 -1.1044 -1.1044 -0.5882 -0.5882 -0.5693 -0.5693 -0.4560 -0.4560 0.2813 0.2813 0.8803 0.8803 1.2939 1.2939 2.2158 2.2158 8.8563 8.8563 9.9372 9.9372 10.2856 10.2856 k = 0.0000 0.1486-0.0000 ( 3022 PWs) bands (ev): -11.4279 -11.4279 -1.1340 -1.1340 -1.1056 -1.1056 -0.5947 -0.5947 -0.5716 -0.5716 -0.4593 -0.4593 0.2281 0.2281 0.8859 0.8859 1.3041 1.3041 2.3004 2.3004 8.7280 8.7280 9.9538 9.9538 10.2383 10.2383 k = 0.0000 0.1622-0.0000 ( 3018 PWs) bands (ev): -11.4250 -11.4250 -1.1345 -1.1345 -1.1070 -1.1070 -0.6026 -0.6026 -0.5738 -0.5738 -0.4626 -0.4626 0.1753 0.1753 0.8939 0.8939 1.3152 1.3152 2.3862 2.3862 8.5946 8.5946 9.9728 9.9728 10.1872 10.1872 k = 0.0000 0.1757-0.0000 ( 3022 PWs) bands (ev): -11.4219 -11.4219 -1.1351 -1.1351 -1.1087 -1.1087 -0.6119 -0.6119 -0.5760 -0.5760 -0.4659 -0.4659 0.1240 0.1240 0.9038 0.9038 1.3269 1.3269 2.4730 2.4730 8.4570 8.4570 9.9937 9.9937 10.1333 10.1333 k = 0.0000 0.1892-0.0000 ( 3018 PWs) bands (ev): -11.4187 -11.4187 -1.1358 -1.1358 -1.1105 -1.1105 -0.6227 -0.6227 -0.5784 -0.5784 -0.4691 -0.4691 0.0750 0.0750 0.9151 0.9151 1.3393 1.3393 2.5607 2.5607 8.3163 8.3163 10.0160 10.0160 10.0779 10.0779 k = 0.0000 0.2027-0.0000 ( 3022 PWs) bands (ev): -11.4154 -11.4154 -1.1368 -1.1368 -1.1126 -1.1126 -0.6351 -0.6351 -0.5809 -0.5809 -0.4723 -0.4723 0.0288 0.0288 0.9276 0.9276 1.3521 1.3521 2.6492 2.6492 8.1732 8.1732 10.0163 10.0163 10.0447 10.0447 k = 0.0000 0.2162-0.0000 ( 3020 PWs) bands (ev): -11.4119 -11.4119 -1.1382 -1.1382 -1.1147 -1.1147 -0.6493 -0.6493 -0.5835 -0.5835 -0.4752 -0.4752 -0.0140 -0.0140 0.9409 0.9409 1.3652 1.3652 2.7384 2.7384 8.0283 8.0283 9.9602 9.9602 10.0684 10.0684 k = 0.0000 0.2297-0.0000 ( 3020 PWs) bands (ev): -11.4084 -11.4084 -1.1399 -1.1399 -1.1169 -1.1169 -0.6652 -0.6652 -0.5863 -0.5863 -0.4780 -0.4780 -0.0531 -0.0531 0.9549 0.9549 1.3787 1.3787 2.8283 2.8283 7.8824 7.8824 9.9020 9.9020 10.0954 10.0954 k = 0.0000 0.2432-0.0000 ( 3020 PWs) bands (ev): -11.4049 -11.4049 -1.1423 -1.1423 -1.1190 -1.1190 -0.6828 -0.6828 -0.5893 -0.5893 -0.4806 -0.4806 -0.0881 -0.0881 0.9693 0.9693 1.3923 1.3923 2.9188 2.9188 7.7359 7.7359 9.8438 9.8438 10.1238 10.1238 k = 0.0000 0.2568-0.0000 ( 3024 PWs) bands (ev): -11.4013 -11.4013 -1.1454 -1.1454 -1.1210 -1.1210 -0.7021 -0.7021 -0.5923 -0.5923 -0.4831 -0.4831 -0.1189 -0.1189 0.9839 0.9839 1.4060 1.4060 3.0101 3.0101 7.5893 7.5893 9.7862 9.7862 10.1531 10.1531 k = 0.0000 0.2703-0.0000 ( 3020 PWs) bands (ev): -11.3978 -11.3978 -1.1491 -1.1491 -1.1227 -1.1227 -0.7226 -0.7226 -0.5955 -0.5955 -0.4852 -0.4852 -0.1456 -0.1456 0.9987 0.9987 1.4196 1.4196 3.1020 3.1020 7.4430 7.4430 9.7296 9.7296 10.1833 10.1833 k = 0.0000 0.2838-0.0000 ( 3016 PWs) bands (ev): -11.3942 -11.3942 -1.1537 -1.1537 -1.1241 -1.1241 -0.7442 -0.7442 -0.5987 -0.5987 -0.4872 -0.4872 -0.1683 -0.1683 1.0134 1.0134 1.4331 1.4331 3.1945 3.1945 7.2973 7.2973 9.6744 9.6744 10.2143 10.2143 k = 0.0000 0.2973-0.0000 ( 3014 PWs) bands (ev): -11.3908 -11.3908 -1.1591 -1.1591 -1.1254 -1.1254 -0.7664 -0.7664 -0.6019 -0.6019 -0.4889 -0.4889 -0.1874 -0.1874 1.0278 1.0278 1.4464 1.4464 3.2876 3.2876 7.1528 7.1528 9.6210 9.6210 10.2457 10.2457 k = 0.0000 0.3108-0.0000 ( 3014 PWs) bands (ev): -11.3874 -11.3874 -1.1652 -1.1652 -1.1264 -1.1264 -0.7886 -0.7886 -0.6052 -0.6052 -0.4905 -0.4905 -0.2032 -0.2032 1.0420 1.0420 1.4594 1.4594 3.3814 3.3814 7.0096 7.0096 9.5695 9.5695 10.2773 10.2773 k = 0.0000 0.3243-0.0000 ( 3010 PWs) bands (ev): -11.3841 -11.3841 -1.1720 -1.1720 -1.1273 -1.1273 -0.8105 -0.8105 -0.6084 -0.6084 -0.4919 -0.4919 -0.2161 -0.2161 1.0557 1.0557 1.4719 1.4719 3.4756 3.4756 6.8683 6.8683 9.5204 9.5204 10.3090 10.3090 k = 0.0000 0.3378-0.0000 ( 3012 PWs) bands (ev): -11.3810 -11.3810 -1.1794 -1.1794 -1.1281 -1.1281 -0.8316 -0.8316 -0.6115 -0.6115 -0.4931 -0.4931 -0.2265 -0.2265 1.0689 1.0689 1.4839 1.4839 3.5703 3.5703 6.7289 6.7289 9.4739 9.4739 10.3405 10.3405 k = 0.0000 0.3514-0.0000 ( 3012 PWs) bands (ev): -11.3780 -11.3780 -1.1873 -1.1873 -1.1287 -1.1287 -0.8515 -0.8515 -0.6145 -0.6145 -0.4941 -0.4941 -0.2349 -0.2349 1.0814 1.0814 1.4953 1.4953 3.6652 3.6652 6.5921 6.5921 9.4303 9.4303 10.3711 10.3711 k = 0.0000 0.3649-0.0000 ( 2998 PWs) bands (ev): -11.3751 -11.3751 -1.1954 -1.1954 -1.1293 -1.1293 -0.8699 -0.8699 -0.6172 -0.6172 -0.4949 -0.4949 -0.2413 -0.2413 1.0931 1.0931 1.5061 1.5061 3.7602 3.7602 6.4582 6.4582 9.3897 9.3897 10.3477 10.3477 k = 0.0000 0.3784-0.0000 ( 3000 PWs) bands (ev): -11.3725 -11.3725 -1.2038 -1.2038 -1.1298 -1.1298 -0.8866 -0.8866 -0.6199 -0.6199 -0.4957 -0.4957 -0.2465 -0.2465 1.1040 1.1040 1.5160 1.5160 3.8550 3.8550 6.3276 6.3276 9.3523 9.3523 10.3153 10.3154 k = 0.0000 0.3919-0.0000 ( 2996 PWs) bands (ev): -11.3701 -11.3701 -1.2121 -1.2121 -1.1302 -1.1302 -0.9015 -0.9015 -0.6224 -0.6224 -0.4963 -0.4963 -0.2504 -0.2504 1.1140 1.1140 1.5251 1.5251 3.9490 3.9490 6.2012 6.2012 9.3185 9.3185 10.2859 10.2859 k = 0.0000 0.4054-0.0000 ( 3000 PWs) bands (ev): -11.3680 -11.3680 -1.2202 -1.2202 -1.1307 -1.1307 -0.9145 -0.9145 -0.6246 -0.6246 -0.4969 -0.4969 -0.2534 -0.2534 1.1230 1.1230 1.5334 1.5334 4.0415 4.0415 6.0796 6.0796 9.2882 9.2882 10.2596 10.2596 k = 0.0000 0.4189-0.0000 ( 2994 PWs) bands (ev): -11.3661 -11.3661 -1.2278 -1.2278 -1.1310 -1.1310 -0.9256 -0.9256 -0.6265 -0.6265 -0.4973 -0.4973 -0.2556 -0.2556 1.1309 1.1309 1.5406 1.5406 4.1316 4.1316 5.9642 5.9642 9.2616 9.2616 10.2365 10.2365 k = 0.0000 0.4324-0.0000 ( 2996 PWs) bands (ev): -11.3644 -11.3644 -1.2347 -1.2347 -1.1313 -1.1313 -0.9349 -0.9349 -0.6282 -0.6282 -0.4977 -0.4977 -0.2573 -0.2573 1.1377 1.1377 1.5469 1.5469 4.2178 4.2178 5.8564 5.8564 9.2389 9.2389 10.2168 10.2168 k = 0.0000 0.4459-0.0000 ( 3008 PWs) bands (ev): -11.3631 -11.3631 -1.2408 -1.2408 -1.1316 -1.1316 -0.9424 -0.9424 -0.6297 -0.6297 -0.4980 -0.4980 -0.2586 -0.2586 1.1433 1.1433 1.5520 1.5520 4.2976 4.2976 5.7587 5.7587 9.2202 9.2202 10.2005 10.2005 k = 0.0000 0.4595-0.0000 ( 3008 PWs) bands (ev): -11.3620 -11.3620 -1.2456 -1.2456 -1.1318 -1.1318 -0.9481 -0.9481 -0.6308 -0.6308 -0.4981 -0.4981 -0.2594 -0.2594 1.1477 1.1477 1.5561 1.5561 4.3679 4.3679 5.6744 5.6744 9.2056 9.2056 10.1878 10.1878 k = 0.0000 0.4730-0.0000 ( 2998 PWs) bands (ev): -11.3612 -11.3612 -1.2492 -1.2492 -1.1318 -1.1318 -0.9521 -0.9521 -0.6315 -0.6315 -0.4982 -0.4982 -0.2599 -0.2599 1.1510 1.1510 1.5590 1.5590 4.4242 4.4242 5.6080 5.6080 9.1951 9.1951 10.1786 10.1786 k = 0.0000 0.4865-0.0000 ( 2994 PWs) bands (ev): -11.3608 -11.3608 -1.2513 -1.2513 -1.1319 -1.1319 -0.9545 -0.9545 -0.6320 -0.6320 -0.4982 -0.4982 -0.2602 -0.2602 1.1529 1.1529 1.5608 1.5608 4.4613 4.4613 5.5650 5.5650 9.1888 9.1888 10.1731 10.1731 k = 0.0000 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.3606 -11.3606 -1.2522 -1.2522 -1.1319 -1.1319 -0.9553 -0.9553 -0.6321 -0.6321 -0.4982 -0.4982 -0.2604 -0.2604 1.1535 1.1535 1.5614 1.5614 4.4743 4.4743 5.5499 5.5499 9.1867 9.1867 10.1713 10.1713 k = 0.0000 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.3606 -11.3606 -1.2522 -1.2522 -1.1319 -1.1319 -0.9553 -0.9553 -0.6321 -0.6321 -0.4982 -0.4982 -0.2604 -0.2604 1.1535 1.1535 1.5614 1.5614 4.4743 4.4743 5.5499 5.5499 9.1867 9.1867 10.1713 10.1713 k = 0.0135 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.3605 -11.3605 -1.2516 -1.2516 -1.1318 -1.1318 -0.9549 -0.9549 -0.6320 -0.6320 -0.4984 -0.4984 -0.2602 -0.2602 1.1512 1.1512 1.5605 1.5605 4.4719 4.4719 5.5545 5.5545 9.1832 9.1832 10.1730 10.1730 k = 0.0270 0.5000-0.0000 ( 3008 PWs) bands (ev): -11.3601 -11.3601 -1.2499 -1.2499 -1.1317 -1.1317 -0.9536 -0.9536 -0.6317 -0.6317 -0.4986 -0.4986 -0.2599 -0.2599 1.1441 1.1441 1.5578 1.5578 4.4647 4.4647 5.5683 5.5683 9.1730 9.1730 10.1783 10.1783 k = 0.0405 0.5000-0.0000 ( 3008 PWs) bands (ev): -11.3596 -11.3596 -1.2472 -1.2472 -1.1312 -1.1312 -0.9515 -0.9515 -0.6311 -0.6311 -0.4988 -0.4988 -0.2595 -0.2595 1.1324 1.1324 1.5537 1.5537 4.4527 4.4527 5.5910 5.5910 9.1562 9.1562 10.1871 10.1871 k = 0.0541 0.5000-0.0000 ( 3010 PWs) bands (ev): -11.3587 -11.3587 -1.2434 -1.2434 -1.1307 -1.1307 -0.9485 -0.9485 -0.6302 -0.6302 -0.4991 -0.4991 -0.2588 -0.2588 1.1158 1.1158 1.5483 1.5483 4.4361 4.4361 5.6223 5.6223 9.1334 9.1334 10.1994 10.1994 k = 0.0676 0.5000-0.0000 ( 3006 PWs) bands (ev): -11.3577 -11.3577 -1.2387 -1.2387 -1.1298 -1.1298 -0.9446 -0.9446 -0.6291 -0.6291 -0.4995 -0.4995 -0.2579 -0.2579 1.0946 1.0946 1.5421 1.5421 4.4149 4.4149 5.6620 5.6620 9.1053 9.1053 10.2152 10.2152 k = 0.0811 0.5000-0.0000 ( 3002 PWs) bands (ev): -11.3564 -11.3564 -1.2332 -1.2332 -1.1288 -1.1288 -0.9397 -0.9397 -0.6277 -0.6277 -0.4998 -0.4998 -0.2568 -0.2568 1.0687 1.0687 1.5353 1.5353 4.3893 4.3893 5.7095 5.7095 9.0726 9.0726 10.2347 10.2347 k = 0.0946 0.5000-0.0000 ( 3006 PWs) bands (ev): -11.3550 -11.3550 -1.2269 -1.2269 -1.1276 -1.1276 -0.9338 -0.9338 -0.6261 -0.6261 -0.5004 -0.5004 -0.2555 -0.2555 1.0383 1.0383 1.5282 1.5282 4.3594 4.3594 5.7643 5.7643 9.0360 9.0360 10.2577 10.2577 k = 0.1081 0.5000-0.0000 ( 3002 PWs) bands (ev): -11.3533 -11.3533 -1.2199 -1.2199 -1.1262 -1.1262 -0.9268 -0.9268 -0.6243 -0.6243 -0.5009 -0.5009 -0.2540 -0.2540 1.0037 1.0037 1.5212 1.5212 4.3254 4.3254 5.8259 5.8259 8.9964 8.9964 10.2843 10.2843 k = 0.1216 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.3515 -11.3515 -1.2125 -1.2125 -1.1246 -1.1246 -0.9186 -0.9186 -0.6222 -0.6222 -0.5015 -0.5015 -0.2523 -0.2523 0.9652 0.9652 1.5143 1.5143 4.2875 4.2875 5.8938 5.8938 8.9546 8.9546 10.3144 10.3144 k = 0.1351 0.5000-0.0000 ( 3004 PWs) bands (ev): -11.3495 -11.3495 -1.2048 -1.2048 -1.1229 -1.1229 -0.9091 -0.9091 -0.6200 -0.6200 -0.5021 -0.5021 -0.2505 -0.2505 0.9232 0.9232 1.5078 1.5078 4.2459 4.2459 5.9673 5.9673 8.9112 8.9112 10.3481 10.3481 k = 0.1486 0.5000-0.0000 ( 3004 PWs) bands (ev): -11.3473 -11.3473 -1.1969 -1.1969 -1.1209 -1.1209 -0.8984 -0.8984 -0.6175 -0.6175 -0.5027 -0.5027 -0.2484 -0.2484 0.8783 0.8783 1.5016 1.5016 4.2009 4.2009 6.0459 6.0459 8.8670 8.8670 10.3853 10.3853 k = 0.1622 0.5000-0.0000 ( 3004 PWs) bands (ev): -11.3450 -11.3450 -1.1891 -1.1891 -1.1186 -1.1186 -0.8864 -0.8864 -0.6148 -0.6148 -0.5032 -0.5032 -0.2462 -0.2462 0.8308 0.8308 1.4958 1.4958 4.1528 4.1528 6.1290 6.1290 8.8224 8.8224 10.4259 10.4259 k = 0.1757 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3425 -11.3425 -1.1813 -1.1813 -1.1160 -1.1160 -0.8729 -0.8729 -0.6119 -0.6119 -0.5037 -0.5037 -0.2436 -0.2436 0.7813 0.7813 1.4904 1.4904 4.1018 4.1018 6.2163 6.2163 8.7781 8.7781 10.4699 10.4699 k = 0.1892 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3400 -11.3400 -1.1739 -1.1739 -1.1132 -1.1132 -0.8582 -0.8582 -0.6089 -0.6089 -0.5042 -0.5042 -0.2410 -0.2410 0.7304 0.7304 1.4854 1.4854 4.0483 4.0483 6.3070 6.3070 8.7343 8.7343 10.5173 10.5173 k = 0.2027 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3373 -11.3373 -1.1670 -1.1670 -1.1101 -1.1101 -0.8422 -0.8422 -0.6056 -0.6056 -0.5046 -0.5046 -0.2381 -0.2381 0.6784 0.6784 1.4807 1.4807 3.9925 3.9925 6.4007 6.4007 8.6915 8.6915 10.5679 10.5679 k = 0.2162 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3346 -11.3346 -1.1605 -1.1605 -1.1066 -1.1066 -0.8249 -0.8249 -0.6023 -0.6023 -0.5049 -0.5049 -0.2351 -0.2351 0.6257 0.6257 1.4763 1.4763 3.9350 3.9350 6.4971 6.4971 8.6500 8.6500 10.6216 10.6216 k = 0.2297 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3318 -11.3318 -1.1547 -1.1547 -1.1028 -1.1028 -0.8065 -0.8065 -0.5987 -0.5987 -0.5050 -0.5050 -0.2318 -0.2318 0.5730 0.5730 1.4722 1.4722 3.8759 3.8759 6.5957 6.5957 8.6099 8.6099 10.6785 10.6785 k = 0.2432 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.3290 -11.3290 -1.1495 -1.1495 -1.0986 -1.0986 -0.7872 -0.7872 -0.5951 -0.5951 -0.5049 -0.5049 -0.2285 -0.2285 0.5204 0.5204 1.4684 1.4684 3.8157 3.8157 6.6960 6.6960 8.5715 8.5715 10.7381 10.7381 k = 0.2568 0.5000-0.0000 ( 3004 PWs) bands (ev): -11.3262 -11.3262 -1.1449 -1.1449 -1.0943 -1.0943 -0.7672 -0.7672 -0.5913 -0.5913 -0.5047 -0.5047 -0.2250 -0.2250 0.4684 0.4684 1.4648 1.4648 3.7549 3.7549 6.7976 6.7976 8.5349 8.5349 10.8002 10.8002 k = 0.2703 0.5000-0.0000 ( 3008 PWs) bands (ev): -11.3233 -11.3233 -1.1409 -1.1409 -1.0896 -1.0896 -0.7467 -0.7467 -0.5873 -0.5873 -0.5042 -0.5042 -0.2213 -0.2213 0.4174 0.4174 1.4615 1.4615 3.6937 3.6937 6.9003 6.9003 8.5002 8.5002 10.8628 10.8628 k = 0.2838 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.3205 -11.3205 -1.1373 -1.1373 -1.0847 -1.0847 -0.7259 -0.7259 -0.5832 -0.5832 -0.5033 -0.5033 -0.2176 -0.2176 0.3676 0.3676 1.4584 1.4584 3.6326 3.6326 7.0035 7.0035 8.4675 8.4675 10.9076 10.9076 k = 0.2973 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.3178 -11.3178 -1.1342 -1.1342 -1.0798 -1.0798 -0.7052 -0.7052 -0.5788 -0.5788 -0.5021 -0.5021 -0.2140 -0.2140 0.3195 0.3195 1.4555 1.4555 3.5721 3.5721 7.1069 7.1069 8.4368 8.4368 10.8937 10.8937 k = 0.3108 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.3151 -11.3151 -1.1314 -1.1314 -1.0748 -1.0748 -0.6851 -0.6851 -0.5742 -0.5742 -0.5005 -0.5005 -0.2105 -0.2105 0.2734 0.2734 1.4528 1.4528 3.5125 3.5125 7.2101 7.2101 8.4081 8.4081 10.8589 10.8589 k = 0.3243 0.5000-0.0000 ( 3002 PWs) bands (ev): -11.3125 -11.3125 -1.1290 -1.1290 -1.0699 -1.0699 -0.6657 -0.6657 -0.5693 -0.5693 -0.4984 -0.4984 -0.2074 -0.2074 0.2296 0.2296 1.4504 1.4504 3.4544 3.4544 7.3127 7.3127 8.3815 8.3815 10.8140 10.8140 k = 0.3378 0.5000-0.0000 ( 3002 PWs) bands (ev): -11.3100 -11.3100 -1.1269 -1.1269 -1.0649 -1.0649 -0.6478 -0.6478 -0.5637 -0.5637 -0.4958 -0.4958 -0.2048 -0.2048 0.1885 0.1885 1.4481 1.4481 3.3981 3.3981 7.4141 7.4141 8.3570 8.3570 10.7614 10.7614 k = 0.3514 0.5000-0.0000 ( 3004 PWs) bands (ev): -11.3077 -11.3077 -1.1250 -1.1250 -1.0602 -1.0602 -0.6317 -0.6317 -0.5576 -0.5576 -0.4924 -0.4924 -0.2031 -0.2031 0.1505 0.1505 1.4461 1.4461 3.3441 3.3441 7.5138 7.5138 8.3345 8.3345 10.7025 10.7025 k = 0.3649 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.3054 -11.3054 -1.1233 -1.1233 -1.0555 -1.0555 -0.6179 -0.6179 -0.5506 -0.5506 -0.4881 -0.4881 -0.2026 -0.2026 0.1162 0.1162 1.4443 1.4443 3.2928 3.2928 7.6113 7.6113 8.3141 8.3141 10.6389 10.6389 k = 0.3784 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3034 -11.3034 -1.1218 -1.1218 -1.0510 -1.0510 -0.6067 -0.6067 -0.5429 -0.5429 -0.4829 -0.4829 -0.2038 -0.2038 0.0860 0.0860 1.4427 1.4427 3.2448 3.2448 7.7056 7.7056 8.2957 8.2957 10.5723 10.5723 k = 0.3919 0.5000-0.0000 ( 2996 PWs) bands (ev): -11.3015 -11.3015 -1.1205 -1.1205 -1.0469 -1.0469 -0.5979 -0.5979 -0.5350 -0.5350 -0.4767 -0.4767 -0.2071 -0.2071 0.0604 0.0604 1.4413 1.4413 3.2003 3.2003 7.7960 7.7960 8.2794 8.2794 10.5044 10.5044 k = 0.4054 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.2998 -11.2998 -1.1194 -1.1194 -1.0431 -1.0431 -0.5913 -0.5913 -0.5273 -0.5273 -0.4693 -0.4693 -0.2127 -0.2127 0.0396 0.0396 1.4401 1.4401 3.1599 3.1599 7.8814 7.8814 8.2651 8.2651 10.4370 10.4370 k = 0.4189 0.5000-0.0000 ( 2994 PWs) bands (ev): -11.2983 -11.2983 -1.1185 -1.1185 -1.0395 -1.0395 -0.5863 -0.5863 -0.5204 -0.5204 -0.4609 -0.4609 -0.2206 -0.2206 0.0236 0.0236 1.4391 1.4391 3.1240 3.1240 7.9604 7.9604 8.2529 8.2529 10.3720 10.3720 k = 0.4324 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.2970 -11.2970 -1.1177 -1.1177 -1.0365 -1.0365 -0.5827 -0.5827 -0.5146 -0.5146 -0.4520 -0.4520 -0.2303 -0.2303 0.0119 0.0119 1.4382 1.4382 3.0928 3.0928 8.0316 8.0316 8.2429 8.2429 10.3115 10.3115 k = 0.4459 0.5000-0.0000 ( 3000 PWs) bands (ev): -11.2959 -11.2959 -1.1170 -1.1170 -1.0340 -1.0340 -0.5799 -0.5799 -0.5099 -0.5099 -0.4431 -0.4431 -0.2409 -0.2409 0.0040 0.0040 1.4376 1.4376 3.0669 3.0669 8.0930 8.0930 8.2352 8.2352 10.2578 10.2578 k = 0.4595 0.5000-0.0000 ( 3008 PWs) bands (ev): -11.2950 -11.2950 -1.1166 -1.1166 -1.0320 -1.0320 -0.5780 -0.5780 -0.5063 -0.5063 -0.4349 -0.4349 -0.2512 -0.2512 -0.0011 -0.0011 1.4371 1.4371 3.0463 3.0463 8.1423 8.1423 8.2304 8.2304 10.2128 10.2128 k = 0.4730 0.5000-0.0000 ( 3012 PWs) bands (ev): -11.2944 -11.2944 -1.1162 -1.1162 -1.0305 -1.0305 -0.5767 -0.5767 -0.5037 -0.5037 -0.4280 -0.4280 -0.2600 -0.2600 -0.0041 -0.0041 1.4367 1.4367 3.0315 3.0315 8.1764 8.1764 8.2298 8.2298 10.1789 10.1789 k = 0.4865 0.5000-0.0000 ( 3024 PWs) bands (ev): -11.2941 -11.2941 -1.1161 -1.1161 -1.0297 -1.0297 -0.5761 -0.5761 -0.5023 -0.5023 -0.4235 -0.4235 -0.2659 -0.2659 -0.0057 -0.0057 1.4365 1.4365 3.0225 3.0225 8.1931 8.1931 8.2338 8.2338 10.1577 10.1577 k = 0.5000 0.5000-0.0000 ( 3024 PWs) bands (ev): -11.2940 -11.2940 -1.1160 -1.1160 -1.0293 -1.0293 -0.5758 -0.5758 -0.5017 -0.5017 -0.4219 -0.4219 -0.2680 -0.2680 -0.0062 -0.0062 1.4364 1.4364 3.0195 3.0195 8.1972 8.1972 8.2368 8.2368 10.1505 10.1505 k = 0.5000 0.5000-0.0000 ( 3024 PWs) bands (ev): -11.2940 -11.2940 -1.1160 -1.1160 -1.0293 -1.0293 -0.5758 -0.5758 -0.5017 -0.5017 -0.4219 -0.4219 -0.2680 -0.2680 -0.0062 -0.0062 1.4364 1.4364 3.0195 3.0195 8.1972 8.1972 8.2368 8.2368 10.1505 10.1505 k = 0.4904 0.4904-0.0000 ( 3024 PWs) bands (ev): -11.2941 -11.2941 -1.1161 -1.1161 -1.0297 -1.0297 -0.5761 -0.5761 -0.5023 -0.5023 -0.4235 -0.4235 -0.2659 -0.2659 -0.0057 -0.0057 1.4365 1.4365 3.0225 3.0225 8.1932 8.1932 8.2337 8.2337 10.1578 10.1578 k = 0.4808 0.4808-0.0000 ( 3012 PWs) bands (ev): -11.2944 -11.2944 -1.1162 -1.1162 -1.0305 -1.0305 -0.5767 -0.5767 -0.5037 -0.5037 -0.4280 -0.4280 -0.2598 -0.2598 -0.0042 -0.0042 1.4367 1.4367 3.0316 3.0316 8.1772 8.1772 8.2287 8.2287 10.1793 10.1793 k = 0.4712 0.4712-0.0000 ( 3008 PWs) bands (ev): -11.2951 -11.2951 -1.1166 -1.1166 -1.0320 -1.0320 -0.5780 -0.5780 -0.5064 -0.5064 -0.4347 -0.4347 -0.2505 -0.2505 -0.0018 -0.0018 1.4370 1.4370 3.0466 3.0466 8.1449 8.1449 8.2273 8.2273 10.2136 10.2136 k = 0.4615 0.4615-0.0000 ( 2996 PWs) bands (ev): -11.2959 -11.2959 -1.1170 -1.1170 -1.0340 -1.0340 -0.5799 -0.5799 -0.5100 -0.5100 -0.4424 -0.4424 -0.2391 -0.2391 0.0017 0.0017 1.4375 1.4375 3.0673 3.0673 8.0985 8.0985 8.2292 8.2292 10.2592 10.2592 k = 0.4519 0.4519-0.0000 ( 2991 PWs) bands (ev): -11.2970 -11.2970 -1.1177 -1.1177 -1.0366 -1.0366 -0.5826 -0.5826 -0.5148 -0.5148 -0.4503 -0.4503 -0.2262 -0.2262 0.0063 0.0063 1.4380 1.4380 3.0934 3.0934 8.0411 8.0411 8.2332 8.2332 10.3138 10.3138 k = 0.4423 0.4423-0.0000 ( 2991 PWs) bands (ev): -11.2984 -11.2984 -1.1185 -1.1185 -1.0398 -1.0398 -0.5861 -0.5861 -0.5204 -0.5204 -0.4579 -0.4579 -0.2126 -0.2126 0.0122 0.0122 1.4387 1.4387 3.1246 3.1246 7.9754 7.9754 8.2387 8.2387 10.3753 10.3753 k = 0.4327 0.4327-0.0000 ( 2991 PWs) bands (ev): -11.3000 -11.3000 -1.1194 -1.1194 -1.0434 -1.0434 -0.5906 -0.5906 -0.5264 -0.5264 -0.4647 -0.4647 -0.1988 -0.1988 0.0194 0.0194 1.4393 1.4393 3.1603 3.1603 7.9037 7.9037 8.2456 8.2456 10.4417 10.4417 k = 0.4231 0.4231-0.0000 ( 2991 PWs) bands (ev): -11.3018 -11.3018 -1.1206 -1.1206 -1.0473 -1.0473 -0.5962 -0.5962 -0.5326 -0.5326 -0.4708 -0.4708 -0.1851 -0.1851 0.0281 0.0281 1.4400 1.4400 3.2000 3.2000 7.8279 7.8279 8.2536 8.2536 10.5112 10.5112 k = 0.4135 0.4135-0.0000 ( 2997 PWs) bands (ev): -11.3038 -11.3038 -1.1219 -1.1219 -1.0516 -1.0516 -0.6029 -0.6029 -0.5385 -0.5385 -0.4762 -0.4762 -0.1718 -0.1718 0.0384 0.0384 1.4407 1.4407 3.2431 3.2431 7.7497 7.7497 8.2629 8.2629 10.5821 10.5821 k = 0.4038 0.4038-0.0000 ( 3009 PWs) bands (ev): -11.3061 -11.3061 -1.1234 -1.1234 -1.0561 -1.0561 -0.6107 -0.6107 -0.5437 -0.5437 -0.4810 -0.4810 -0.1593 -0.1593 0.0503 0.0503 1.4413 1.4413 3.2889 3.2889 7.6707 7.6707 8.2732 8.2732 10.6528 10.6528 k = 0.3942 0.3942-0.0000 ( 3005 PWs) bands (ev): -11.3086 -11.3086 -1.1250 -1.1250 -1.0606 -1.0606 -0.6192 -0.6192 -0.5482 -0.5482 -0.4851 -0.4851 -0.1475 -0.1475 0.0640 0.0640 1.4417 1.4417 3.3367 3.3367 7.5924 7.5924 8.2847 8.2847 10.7220 10.7220 k = 0.3846 0.3846-0.0000 ( 3003 PWs) bands (ev): -11.3113 -11.3113 -1.1268 -1.1268 -1.0652 -1.0652 -0.6281 -0.6281 -0.5520 -0.5520 -0.4889 -0.4889 -0.1366 -0.1366 0.0793 0.0793 1.4420 1.4420 3.3854 3.3854 7.5162 7.5162 8.2972 8.2972 10.7886 10.7886 k = 0.3750 0.3750-0.0000 ( 3003 PWs) bands (ev): -11.3142 -11.3142 -1.1288 -1.1288 -1.0697 -1.0697 -0.6371 -0.6371 -0.5552 -0.5552 -0.4922 -0.4922 -0.1266 -0.1266 0.0963 0.0963 1.4421 1.4421 3.4343 3.4343 7.4432 7.4432 8.3108 8.3108 10.8511 10.8511 k = 0.3654 0.3654-0.0000 ( 2999 PWs) bands (ev): -11.3173 -11.3173 -1.1308 -1.1308 -1.0740 -1.0740 -0.6460 -0.6460 -0.5579 -0.5579 -0.4952 -0.4952 -0.1174 -0.1174 0.1149 0.1149 1.4419 1.4419 3.4822 3.4822 7.3749 7.3749 8.3254 8.3254 10.9086 10.9086 k = 0.3558 0.3558-0.0000 ( 2999 PWs) bands (ev): -11.3206 -11.3206 -1.1330 -1.1330 -1.0781 -1.0781 -0.6545 -0.6545 -0.5603 -0.5603 -0.4979 -0.4979 -0.1089 -0.1089 0.1348 0.1348 1.4414 1.4414 3.5279 3.5279 7.3125 7.3125 8.3411 8.3411 10.9592 10.9592 k = 0.3462 0.3462-0.0000 ( 3005 PWs) bands (ev): -11.3240 -11.3240 -1.1352 -1.1352 -1.0820 -1.0820 -0.6625 -0.6625 -0.5624 -0.5624 -0.5003 -0.5003 -0.1009 -0.1009 0.1560 0.1560 1.4406 1.4406 3.5703 3.5703 7.2573 7.2573 8.3579 8.3579 10.9988 10.9988 k = 0.3365 0.3365-0.0000 ( 3005 PWs) bands (ev): -11.3277 -11.3277 -1.1374 -1.1374 -1.0856 -1.0856 -0.6697 -0.6697 -0.5641 -0.5641 -0.5024 -0.5024 -0.0932 -0.0932 0.1782 0.1782 1.4392 1.4392 3.6082 3.6082 7.2107 7.2107 8.3757 8.3757 11.0023 11.0023 k = 0.3269 0.3269-0.0000 ( 3005 PWs) bands (ev): -11.3314 -11.3314 -1.1396 -1.1396 -1.0888 -1.0888 -0.6761 -0.6761 -0.5657 -0.5657 -0.5041 -0.5041 -0.0859 -0.0859 0.2014 0.2014 1.4375 1.4375 3.6403 3.6403 7.1738 7.1738 8.3946 8.3946 10.9683 10.9683 k = 0.3173 0.3173-0.0000 ( 3009 PWs) bands (ev): -11.3354 -11.3354 -1.1416 -1.1416 -1.0917 -1.0917 -0.6817 -0.6817 -0.5671 -0.5671 -0.5056 -0.5056 -0.0786 -0.0786 0.2253 0.2253 1.4352 1.4352 3.6654 3.6654 7.1479 7.1479 8.4146 8.4146 10.9317 10.9317 k = 0.3077 0.3077-0.0000 ( 3017 PWs) bands (ev): -11.3394 -11.3394 -1.1434 -1.1434 -1.0943 -1.0943 -0.6863 -0.6863 -0.5683 -0.5683 -0.5069 -0.5069 -0.0712 -0.0712 0.2498 0.2498 1.4324 1.4324 3.6824 3.6824 7.1340 7.1340 8.4356 8.4356 10.8983 10.8983 k = 0.2981 0.2981-0.0000 ( 3017 PWs) bands (ev): -11.3436 -11.3436 -1.1449 -1.1449 -1.0966 -1.0966 -0.6900 -0.6900 -0.5693 -0.5693 -0.5077 -0.5077 -0.0637 -0.0637 0.2748 0.2748 1.4290 1.4290 3.6904 3.6904 7.1329 7.1329 8.4576 8.4576 10.8689 10.8689 k = 0.2885 0.2885-0.0000 ( 3021 PWs) bands (ev): -11.3479 -11.3479 -1.1460 -1.1460 -1.0987 -1.0987 -0.6926 -0.6926 -0.5702 -0.5702 -0.5083 -0.5083 -0.0558 -0.0558 0.3003 0.3003 1.4251 1.4251 3.6888 3.6888 7.1453 7.1453 8.4808 8.4808 10.8439 10.8439 k = 0.2788 0.2788-0.0000 ( 3011 PWs) bands (ev): -11.3523 -11.3523 -1.1468 -1.1468 -1.1003 -1.1003 -0.6940 -0.6940 -0.5708 -0.5708 -0.5084 -0.5084 -0.0475 -0.0475 0.3260 0.3260 1.4206 1.4206 3.6772 3.6772 7.1714 7.1714 8.5051 8.5051 10.8232 10.8232 k = 0.2692 0.2692-0.0000 ( 3011 PWs) bands (ev): -11.3567 -11.3567 -1.1473 -1.1473 -1.1018 -1.1018 -0.6945 -0.6945 -0.5713 -0.5713 -0.5083 -0.5083 -0.0387 -0.0387 0.3518 0.3518 1.4155 1.4155 3.6554 3.6554 7.2112 7.2112 8.5306 8.5306 10.8069 10.8069 k = 0.2596 0.2596-0.0000 ( 3011 PWs) bands (ev): -11.3612 -11.3612 -1.1473 -1.1473 -1.1031 -1.1031 -0.6940 -0.6940 -0.5717 -0.5717 -0.5079 -0.5079 -0.0291 -0.0291 0.3778 0.3778 1.4098 1.4098 3.6238 3.6238 7.2645 7.2645 8.5571 8.5571 10.7949 10.7949 k = 0.2500 0.2500-0.0000 ( 3015 PWs) bands (ev): -11.3657 -11.3657 -1.1471 -1.1471 -1.1043 -1.1043 -0.6924 -0.6924 -0.5721 -0.5721 -0.5071 -0.5071 -0.0187 -0.0187 0.4037 0.4037 1.4035 1.4035 3.5826 3.5826 7.3305 7.3305 8.5849 8.5849 10.7871 10.7871 k = 0.2404 0.2404-0.0000 ( 3023 PWs) bands (ev): -11.3703 -11.3703 -1.1466 -1.1466 -1.1053 -1.1053 -0.6897 -0.6897 -0.5723 -0.5723 -0.5061 -0.5061 -0.0073 -0.0073 0.4296 0.4296 1.3967 1.3967 3.5327 3.5327 7.4086 7.4086 8.6139 8.6139 10.7833 10.7833 k = 0.2308 0.2308-0.0000 ( 3019 PWs) bands (ev): -11.3749 -11.3749 -1.1458 -1.1458 -1.1059 -1.1059 -0.6860 -0.6860 -0.5723 -0.5723 -0.5047 -0.5047 0.0053 0.0053 0.4553 0.4553 1.3894 1.3894 3.4748 3.4748 7.4978 7.4978 8.6442 8.6442 10.7833 10.7833 k = 0.2212 0.2212-0.0000 ( 3015 PWs) bands (ev): -11.3795 -11.3795 -1.1447 -1.1447 -1.1065 -1.1065 -0.6814 -0.6814 -0.5722 -0.5722 -0.5029 -0.5029 0.0191 0.0191 0.4807 0.4807 1.3817 1.3817 3.4097 3.4097 7.5971 7.5971 8.6758 8.6758 10.7865 10.7865 k = 0.2115 0.2115-0.0000 ( 3017 PWs) bands (ev): -11.3840 -11.3840 -1.1436 -1.1436 -1.1069 -1.1069 -0.6760 -0.6760 -0.5721 -0.5721 -0.5009 -0.5009 0.0342 0.0342 0.5059 0.5059 1.3736 1.3736 3.3383 3.3383 7.7053 7.7053 8.7088 8.7088 10.7914 10.7914 k = 0.2019 0.2019-0.0000 ( 3017 PWs) bands (ev): -11.3885 -11.3885 -1.1424 -1.1424 -1.1071 -1.1071 -0.6698 -0.6698 -0.5718 -0.5718 -0.4985 -0.4985 0.0510 0.0510 0.5306 0.5306 1.3651 1.3651 3.2614 3.2614 7.8215 7.8215 8.7432 8.7432 10.7913 10.7913 k = 0.1923 0.1923-0.0000 ( 3013 PWs) bands (ev): -11.3930 -11.3930 -1.1410 -1.1410 -1.1072 -1.1072 -0.6629 -0.6629 -0.5715 -0.5715 -0.4958 -0.4958 0.0694 0.0694 0.5550 0.5550 1.3564 1.3564 3.1800 3.1800 7.9444 7.9444 8.7791 8.7791 10.7692 10.7692 k = 0.1827 0.1827-0.0000 ( 3013 PWs) bands (ev): -11.3973 -11.3973 -1.1398 -1.1398 -1.1072 -1.1072 -0.6555 -0.6555 -0.5711 -0.5711 -0.4928 -0.4928 0.0896 0.0896 0.5789 0.5789 1.3475 1.3475 3.0947 3.0947 8.0730 8.0730 8.8167 8.8167 10.7320 10.7320 k = 0.1731 0.1731-0.0000 ( 3013 PWs) bands (ev): -11.4016 -11.4016 -1.1386 -1.1386 -1.1069 -1.1069 -0.6478 -0.6478 -0.5707 -0.5707 -0.4895 -0.4895 0.1117 0.1117 0.6022 0.6022 1.3386 1.3386 3.0063 3.0063 8.2061 8.2061 8.8559 8.8559 10.6920 10.6920 k = 0.1635 0.1635-0.0000 ( 3017 PWs) bands (ev): -11.4057 -11.4057 -1.1376 -1.1376 -1.1067 -1.1067 -0.6398 -0.6398 -0.5701 -0.5701 -0.4860 -0.4860 0.1359 0.1359 0.6250 0.6250 1.3296 1.3296 2.9154 2.9154 8.3424 8.3424 8.8972 8.8972 10.6524 10.6524 k = 0.1538 0.1538-0.0000 ( 3017 PWs) bands (ev): -11.4098 -11.4098 -1.1367 -1.1367 -1.1062 -1.1062 -0.6318 -0.6318 -0.5696 -0.5696 -0.4823 -0.4823 0.1621 0.1621 0.6473 0.6473 1.3207 1.3207 2.8227 2.8227 8.4806 8.4806 8.9407 8.9407 10.6142 10.6142 k = 0.1442 0.1442-0.0000 ( 3017 PWs) bands (ev): -11.4136 -11.4136 -1.1359 -1.1359 -1.1057 -1.1057 -0.6238 -0.6238 -0.5689 -0.5689 -0.4784 -0.4784 0.1904 0.1904 0.6691 0.6691 1.3120 1.3120 2.7287 2.7287 8.6188 8.6188 8.9872 8.9872 10.5781 10.5781 k = 0.1346 0.1346-0.0000 ( 3011 PWs) bands (ev): -11.4173 -11.4173 -1.1351 -1.1351 -1.1051 -1.1051 -0.6160 -0.6160 -0.5682 -0.5682 -0.4743 -0.4743 0.2207 0.2207 0.6905 0.6905 1.3035 1.3035 2.6339 2.6339 8.7545 8.7545 9.0382 9.0382 10.5446 10.5446 k = 0.1250 0.1250-0.0000 ( 3009 PWs) bands (ev): -11.4209 -11.4209 -1.1346 -1.1346 -1.1045 -1.1045 -0.6085 -0.6085 -0.5675 -0.5675 -0.4701 -0.4701 0.2528 0.2528 0.7115 0.7115 1.2955 1.2955 2.5389 2.5389 8.8828 8.8828 9.0968 9.0968 10.5140 10.5140 k = 0.1154 0.1154-0.0000 ( 3005 PWs) bands (ev): -11.4242 -11.4242 -1.1341 -1.1341 -1.1038 -1.1038 -0.6015 -0.6015 -0.5666 -0.5666 -0.4659 -0.4659 0.2866 0.2866 0.7323 0.7323 1.2879 1.2879 2.4441 2.4441 8.9954 8.9954 9.1701 9.1701 10.4869 10.4869 k = 0.1058 0.1058-0.0000 ( 3003 PWs) bands (ev): -11.4273 -11.4273 -1.1337 -1.1337 -1.1032 -1.1032 -0.5950 -0.5950 -0.5657 -0.5657 -0.4618 -0.4618 0.3215 0.3215 0.7532 0.7532 1.2808 1.2808 2.3500 2.3500 9.0843 9.0843 9.2642 9.2642 10.4636 10.4636 k = 0.0962 0.0962-0.0000 ( 2999 PWs) bands (ev): -11.4302 -11.4302 -1.1334 -1.1334 -1.1026 -1.1026 -0.5892 -0.5892 -0.5645 -0.5645 -0.4578 -0.4578 0.3572 0.3572 0.7745 0.7745 1.2744 1.2744 2.2571 2.2571 9.1533 9.1533 9.3729 9.3729 10.4446 10.4446 k = 0.0865 0.0865-0.0000 ( 3009 PWs) bands (ev): -11.4329 -11.4329 -1.1332 -1.1332 -1.1022 -1.1022 -0.5843 -0.5843 -0.5634 -0.5634 -0.4541 -0.4541 0.3930 0.3930 0.7965 0.7965 1.2687 1.2687 2.1659 2.1659 9.2123 9.2123 9.4840 9.4840 10.4302 10.4302 k = 0.0769 0.0769-0.0000 ( 3013 PWs) bands (ev): -11.4353 -11.4353 -1.1331 -1.1331 -1.1017 -1.1017 -0.5802 -0.5802 -0.5619 -0.5619 -0.4506 -0.4506 0.4280 0.4280 0.8196 0.8196 1.2639 1.2639 2.0770 2.0770 9.2666 9.2666 9.5894 9.5894 10.4207 10.4207 k = 0.0673 0.0673-0.0000 ( 3013 PWs) bands (ev): -11.4374 -11.4374 -1.1329 -1.1329 -1.1014 -1.1014 -0.5769 -0.5769 -0.5602 -0.5602 -0.4473 -0.4473 0.4613 0.4613 0.8443 0.8443 1.2599 1.2599 1.9911 1.9911 9.3180 9.3180 9.6840 9.6840 10.4156 10.4156 k = 0.0577 0.0577-0.0000 ( 3011 PWs) bands (ev): -11.4393 -11.4393 -1.1328 -1.1328 -1.1010 -1.1010 -0.5745 -0.5745 -0.5582 -0.5582 -0.4444 -0.4444 0.4918 0.4918 0.8707 0.8707 1.2570 1.2570 1.9091 1.9091 9.3668 9.3668 9.7647 9.7647 10.4136 10.4136 k = 0.0481 0.0481-0.0000 ( 3017 PWs) bands (ev): -11.4409 -11.4409 -1.1328 -1.1328 -1.1007 -1.1007 -0.5728 -0.5728 -0.5562 -0.5562 -0.4419 -0.4419 0.5187 0.5187 0.8986 0.8986 1.2552 1.2552 1.8322 1.8322 9.4125 9.4125 9.8299 9.8299 10.4118 10.4118 k = 0.0385 0.0385-0.0000 ( 3013 PWs) bands (ev): -11.4422 -11.4422 -1.1327 -1.1327 -1.1004 -1.1004 -0.5716 -0.5716 -0.5543 -0.5543 -0.4398 -0.4398 0.5411 0.5411 0.9271 0.9271 1.2547 1.2547 1.7620 1.7620 9.4538 9.4538 9.8796 9.8796 10.4069 10.4069 k = 0.0288 0.0288-0.0000 ( 3009 PWs) bands (ev): -11.4433 -11.4433 -1.1326 -1.1326 -1.1002 -1.1002 -0.5708 -0.5708 -0.5527 -0.5527 -0.4381 -0.4381 0.5587 0.5587 0.9543 0.9543 1.2555 1.2555 1.7009 1.7009 9.4892 9.4892 9.9153 9.9153 10.3973 10.3973 k = 0.0192 0.0192-0.0000 ( 3021 PWs) bands (ev): -11.4440 -11.4440 -1.1326 -1.1326 -1.1001 -1.1001 -0.5703 -0.5703 -0.5516 -0.5516 -0.4369 -0.4369 0.5713 0.5713 0.9775 0.9775 1.2574 1.2574 1.6521 1.6521 9.5166 9.5166 9.9391 9.9391 10.3850 10.3850 k = 0.0096 0.0096-0.0000 ( 3037 PWs) bands (ev): -11.4445 -11.4445 -1.1327 -1.1327 -1.1002 -1.1002 -0.5701 -0.5701 -0.5511 -0.5511 -0.4363 -0.4363 0.5788 0.5788 0.9934 0.9934 1.2595 1.2595 1.6200 1.6200 9.5340 9.5340 9.9527 9.9527 10.3747 10.3747 k = 0.0000 0.0000 0.0000 ( 3037 PWs) bands (ev): -11.4446 -11.4446 -1.1327 -1.1327 -1.1002 -1.1002 -0.5700 -0.5700 -0.5508 -0.5508 -0.4360 -0.4360 0.5813 0.5813 0.9991 0.9991 1.2604 1.2604 1.6087 1.6087 9.5400 9.5400 9.9571 9.9571 10.3707 10.3707 k = 0.0000 0.0000 0.0000 ( 3037 PWs) bands (ev): -11.4446 -11.4446 -1.1327 -1.1327 -1.1002 -1.1002 -0.5700 -0.5700 -0.5508 -0.5508 -0.4360 -0.4360 0.5813 0.5813 0.9991 0.9991 1.2604 1.2604 1.6087 1.6087 9.5400 9.5400 9.9571 9.9571 10.3707 10.3707 k = 0.0000 0.0000 0.0136 ( 3037 PWs) bands (ev): -11.4444 -11.4444 -1.1326 -1.1326 -1.1002 -1.1002 -0.5703 -0.5703 -0.5509 -0.5509 -0.4364 -0.4364 0.5811 0.5811 0.9999 0.9999 1.2457 1.2457 1.6243 1.6243 9.5410 9.5410 9.9518 9.9518 10.3709 10.3709 k = 0.0000 0.0000 0.0273 ( 3037 PWs) bands (ev): -11.4438 -11.4438 -1.1324 -1.1324 -1.1003 -1.1003 -0.5710 -0.5710 -0.5510 -0.5510 -0.4373 -0.4373 0.5805 0.5805 1.0022 1.0022 1.2079 1.2079 1.6651 1.6651 9.5440 9.5440 9.9358 9.9358 10.3711 10.3711 k = 0.0000 0.0000 0.0409 ( 3013 PWs) bands (ev): -11.4428 -11.4428 -1.1320 -1.1320 -1.1001 -1.1001 -0.5721 -0.5721 -0.5510 -0.5510 -0.4386 -0.4386 0.5791 0.5791 1.0061 1.0061 1.1577 1.1577 1.7206 1.7206 9.5491 9.5491 9.9083 9.9083 10.3710 10.3710 k = 0.0000 0.0000 0.0545 ( 3013 PWs) bands (ev): -11.4413 -11.4413 -1.1315 -1.1315 -1.1001 -1.1001 -0.5738 -0.5738 -0.5513 -0.5513 -0.4407 -0.4407 0.5764 0.5764 1.0114 1.0114 1.1025 1.1025 1.7841 1.7841 9.5560 9.5560 9.8685 9.8685 10.3700 10.3700 k = 0.0000 0.0000 0.0681 ( 3013 PWs) bands (ev): -11.4395 -11.4395 -1.1309 -1.1309 -1.1002 -1.1002 -0.5759 -0.5759 -0.5517 -0.5517 -0.4433 -0.4433 0.5715 0.5715 1.0182 1.0182 1.0468 1.0468 1.8520 1.8520 9.5649 9.5649 9.8157 9.8157 10.3669 10.3669 k = 0.0000 0.0000 0.0818 ( 3013 PWs) bands (ev): -11.4373 -11.4373 -1.1303 -1.1303 -1.1003 -1.1003 -0.5786 -0.5786 -0.5522 -0.5522 -0.4463 -0.4463 0.5632 0.5632 0.9938 0.9938 1.0264 1.0264 1.9225 1.9225 9.5758 9.5758 9.7493 9.7493 10.3608 10.3608 k = 0.0000 0.0000 0.0954 ( 3013 PWs) bands (ev): -11.4347 -11.4347 -1.1297 -1.1297 -1.1005 -1.1005 -0.5817 -0.5817 -0.5529 -0.5529 -0.4498 -0.4498 0.5497 0.5497 0.9463 0.9463 1.0360 1.0360 1.9946 1.9946 9.5886 9.5886 9.6691 9.6691 10.3505 10.3505 k = 0.0000 0.0000 0.1090 ( 3013 PWs) bands (ev): -11.4318 -11.4318 -1.1291 -1.1291 -1.1006 -1.1006 -0.5852 -0.5852 -0.5537 -0.5537 -0.4535 -0.4535 0.5294 0.5294 0.9068 0.9068 1.0468 1.0468 2.0679 2.0679 9.5756 9.5756 9.6034 9.6034 10.3356 10.3356 k = 0.0000 0.0000 0.1227 ( 3025 PWs) bands (ev): -11.4285 -11.4285 -1.1287 -1.1287 -1.1009 -1.1009 -0.5894 -0.5894 -0.5549 -0.5549 -0.4576 -0.4576 0.5009 0.5009 0.8769 0.8769 1.0587 1.0587 2.1419 2.1419 9.4696 9.4696 9.6200 9.6200 10.3158 10.3158 k = 0.0000 0.0000 0.1363 ( 3009 PWs) bands (ev): -11.4249 -11.4249 -1.1283 -1.1283 -1.1010 -1.1010 -0.5938 -0.5938 -0.5561 -0.5561 -0.4617 -0.4617 0.4644 0.4644 0.8570 0.8570 1.0718 1.0718 2.2166 2.2166 9.3526 9.3526 9.6387 9.6387 10.2914 10.2914 k = 0.0000 0.0000 0.1499 ( 3001 PWs) bands (ev): -11.4210 -11.4210 -1.1280 -1.1280 -1.1012 -1.1012 -0.5989 -0.5989 -0.5576 -0.5576 -0.4658 -0.4658 0.4212 0.4212 0.8461 0.8461 1.0858 1.0858 2.2918 2.2918 9.2257 9.2257 9.6592 9.6592 10.2628 10.2628 k = 0.0000 0.0000 0.1636 ( 2997 PWs) bands (ev): -11.4168 -11.4168 -1.1281 -1.1281 -1.1014 -1.1014 -0.6046 -0.6046 -0.5595 -0.5595 -0.4699 -0.4699 0.3734 0.3734 0.8424 0.8424 1.1008 1.1008 2.3676 2.3676 9.0906 9.0906 9.6814 9.6814 10.2306 10.2306 k = 0.0000 0.0000 0.1772 ( 2997 PWs) bands (ev): -11.4124 -11.4124 -1.1285 -1.1285 -1.1017 -1.1017 -0.6111 -0.6111 -0.5618 -0.5618 -0.4738 -0.4738 0.3231 0.3231 0.8441 0.8441 1.1165 1.1165 2.4440 2.4440 8.9486 8.9486 9.7055 9.7055 10.1953 10.1953 k = 0.0000 0.0000 0.1908 ( 3001 PWs) bands (ev): -11.4078 -11.4078 -1.1292 -1.1292 -1.1021 -1.1021 -0.6185 -0.6185 -0.5645 -0.5645 -0.4776 -0.4776 0.2718 0.2718 0.8498 0.8498 1.1329 1.1329 2.5209 2.5209 8.8010 8.8010 9.7313 9.7313 10.1575 10.1575 k = 0.0000 0.0000 0.2044 ( 2977 PWs) bands (ev): -11.4030 -11.4030 -1.1301 -1.1301 -1.1024 -1.1024 -0.6267 -0.6267 -0.5674 -0.5674 -0.4808 -0.4808 0.2211 0.2211 0.8584 0.8584 1.1499 1.1499 2.5985 2.5985 8.6492 8.6492 9.7588 9.7588 10.1176 10.1176 k = 0.0000 0.0000 0.2181 ( 2969 PWs) bands (ev): -11.3980 -11.3980 -1.1315 -1.1315 -1.1028 -1.1028 -0.6363 -0.6363 -0.5708 -0.5708 -0.4838 -0.4838 0.1720 0.1720 0.8691 0.8691 1.1674 1.1674 2.6769 2.6769 8.4940 8.4940 9.7880 9.7880 10.0760 10.0760 k = 0.0000 0.0000 0.2317 ( 2969 PWs) bands (ev): -11.3928 -11.3928 -1.1335 -1.1335 -1.1032 -1.1032 -0.6472 -0.6472 -0.5747 -0.5747 -0.4865 -0.4865 0.1252 0.1252 0.8814 0.8814 1.1852 1.1852 2.7561 2.7561 8.3363 8.3363 9.8188 9.8188 10.0330 10.0330 k = 0.0000 0.0000 0.2453 ( 2969 PWs) bands (ev): -11.3876 -11.3876 -1.1359 -1.1359 -1.1037 -1.1037 -0.6596 -0.6596 -0.5788 -0.5788 -0.4888 -0.4888 0.0814 0.0814 0.8949 0.8949 1.2032 1.2032 2.8362 2.8362 8.1770 8.1770 9.8511 9.8511 9.9891 9.9891 k = 0.0000 0.0000 0.2590 ( 2969 PWs) bands (ev): -11.3823 -11.3823 -1.1388 -1.1388 -1.1042 -1.1042 -0.6736 -0.6736 -0.5833 -0.5833 -0.4907 -0.4907 0.0412 0.0412 0.9091 0.9091 1.2213 1.2213 2.9174 2.9174 8.0166 8.0166 9.8848 9.8848 9.9446 9.9446 k = 0.0000 0.0000 0.2726 ( 2981 PWs) bands (ev): -11.3770 -11.3770 -1.1422 -1.1422 -1.1049 -1.1049 -0.6894 -0.6894 -0.5880 -0.5880 -0.4924 -0.4924 0.0049 0.0049 0.9238 0.9238 1.2395 1.2395 2.9997 2.9997 7.8558 7.8558 9.8998 9.8998 9.9197 9.9197 k = 0.0000 0.0000 0.2862 ( 2989 PWs) bands (ev): -11.3717 -11.3717 -1.1462 -1.1462 -1.1056 -1.1056 -0.7068 -0.7068 -0.5929 -0.5929 -0.4938 -0.4938 -0.0274 -0.0274 0.9389 0.9389 1.2575 1.2575 3.0832 3.0832 7.6949 7.6949 9.8551 9.8551 9.9559 9.9559 k = 0.0000 0.0000 0.2999 ( 2985 PWs) bands (ev): -11.3664 -11.3664 -1.1506 -1.1506 -1.1061 -1.1061 -0.7255 -0.7255 -0.5977 -0.5977 -0.4947 -0.4947 -0.0556 -0.0556 0.9541 0.9541 1.2754 1.2754 3.1681 3.1681 7.5346 7.5346 9.8107 9.8107 9.9932 10.0503 k = 0.0000 0.0000 0.3135 ( 2985 PWs) bands (ev): -11.3612 -11.3612 -1.1555 -1.1555 -1.1068 -1.1068 -0.7456 -0.7456 -0.6025 -0.6025 -0.4955 -0.4955 -0.0797 -0.0797 0.9692 0.9692 1.2929 1.2929 3.2543 3.2543 7.3750 7.3750 9.7670 9.7670 10.0020 10.0020 k = 0.0000 0.0000 0.3271 ( 2993 PWs) bands (ev): -11.3561 -11.3561 -1.1609 -1.1609 -1.1075 -1.1075 -0.7665 -0.7665 -0.6074 -0.6074 -0.4961 -0.4961 -0.1000 -0.1000 0.9842 0.9842 1.3100 1.3100 3.3421 3.3421 7.2167 7.2167 9.7243 9.7243 9.9549 9.9549 k = 0.0000 0.0000 0.3407 ( 2993 PWs) bands (ev): -11.3512 -11.3512 -1.1668 -1.1668 -1.1082 -1.1082 -0.7879 -0.7879 -0.6121 -0.6121 -0.4965 -0.4965 -0.1168 -0.1168 0.9988 0.9988 1.3265 1.3265 3.4314 3.4314 7.0598 7.0598 9.6828 9.6828 9.9092 9.9092 k = 0.0000 0.0000 0.3544 ( 2993 PWs) bands (ev): -11.3464 -11.3464 -1.1731 -1.1731 -1.1089 -1.1089 -0.8093 -0.8093 -0.6166 -0.6166 -0.4967 -0.4967 -0.1303 -0.1303 1.0129 1.0129 1.3425 1.3425 3.5222 3.5222 6.9047 6.9047 9.6430 9.6430 9.8654 9.8654 k = 0.0000 0.0000 0.3680 ( 2993 PWs) bands (ev): -11.3418 -11.3418 -1.1798 -1.1798 -1.1095 -1.1095 -0.8303 -0.8303 -0.6209 -0.6209 -0.4969 -0.4969 -0.1412 -0.1412 1.0265 1.0265 1.3576 1.3576 3.6147 3.6147 6.7517 6.7517 9.6049 9.6049 9.8235 9.8235 k = 0.0000 0.0000 0.3816 ( 2993 PWs) bands (ev): -11.3374 -11.3374 -1.1868 -1.1868 -1.1102 -1.1102 -0.8505 -0.8505 -0.6250 -0.6250 -0.4970 -0.4970 -0.1497 -0.1497 1.0394 1.0394 1.3720 1.3720 3.7087 3.7087 6.6011 6.6011 9.5690 9.5690 9.7841 9.7841 k = 0.0000 0.0000 0.3953 ( 2993 PWs) bands (ev): -11.3334 -11.3334 -1.1940 -1.1940 -1.1108 -1.1108 -0.8695 -0.8695 -0.6288 -0.6288 -0.4970 -0.4970 -0.1563 -0.1563 1.0515 1.0515 1.3854 1.3854 3.8041 3.8041 6.4531 6.4531 9.5353 9.5353 9.7472 9.7472 k = 0.0000 0.0000 0.4089 ( 2989 PWs) bands (ev): -11.3296 -11.3296 -1.2013 -1.2013 -1.1114 -1.1114 -0.8871 -0.8871 -0.6323 -0.6323 -0.4970 -0.4970 -0.1612 -0.1612 1.0627 1.0627 1.3979 1.3979 3.9010 3.9010 6.3083 6.3083 9.5042 9.5042 9.7131 9.7131 k = 0.0000 0.0000 0.4225 ( 3001 PWs) bands (ev): -11.3261 -11.3261 -1.2087 -1.2087 -1.1120 -1.1120 -0.9030 -0.9030 -0.6355 -0.6355 -0.4969 -0.4969 -0.1649 -0.1649 1.0730 1.0730 1.4092 1.4092 3.9988 3.9988 6.1669 6.1669 9.4758 9.4758 9.6820 9.6820 k = 0.0000 0.0000 0.4362 ( 2994 PWs) bands (ev): -11.3230 -11.3230 -1.2157 -1.2157 -1.1125 -1.1125 -0.9170 -0.9170 -0.6383 -0.6383 -0.4968 -0.4968 -0.1676 -0.1676 1.0822 1.0822 1.4194 1.4194 4.0973 4.0973 6.0296 6.0296 9.4504 9.4504 9.6542 9.6542 k = 0.0000 0.0000 0.4498 ( 2994 PWs) bands (ev): -11.3203 -11.3203 -1.2224 -1.2224 -1.1130 -1.1130 -0.9292 -0.9292 -0.6407 -0.6407 -0.4967 -0.4967 -0.1694 -0.1694 1.0904 1.0904 1.4284 1.4284 4.1958 4.1958 5.8973 5.8973 9.4280 9.4280 9.6297 9.6297 k = 0.0000 0.0000 0.4634 ( 2994 PWs) bands (ev): -11.3179 -11.3179 -1.2285 -1.2285 -1.1134 -1.1134 -0.9394 -0.9394 -0.6428 -0.6428 -0.4966 -0.4966 -0.1707 -0.1707 1.0974 1.0974 1.4361 1.4361 4.2930 4.2930 5.7712 5.7712 9.4088 9.4088 9.6087 9.6087 k = 0.0000 0.0000 0.4770 ( 2982 PWs) bands (ev): -11.3160 -11.3160 -1.2337 -1.2337 -1.1136 -1.1136 -0.9477 -0.9477 -0.6445 -0.6445 -0.4965 -0.4965 -0.1715 -0.1715 1.1032 1.1032 1.4425 1.4425 4.3870 4.3870 5.6534 5.6534 9.3930 9.3930 9.5914 9.5914 k = 0.0000 0.0000 0.4907 ( 2978 PWs) bands (ev): -11.3144 -11.3144 -1.2380 -1.2380 -1.1139 -1.1139 -0.9540 -0.9540 -0.6458 -0.6458 -0.4963 -0.4963 -0.1721 -0.1721 1.1078 1.1078 1.4475 1.4475 4.4743 4.4743 5.5475 5.5475 9.3806 9.3806 9.5779 9.5779 k = 0.0000 0.0000 0.5043 ( 2974 PWs) bands (ev): -11.3133 -11.3133 -1.2412 -1.2412 -1.1140 -1.1140 -0.9586 -0.9586 -0.6467 -0.6467 -0.4963 -0.4963 -0.1724 -0.1724 1.1111 1.1111 1.4511 1.4511 4.5491 4.5491 5.4594 5.4594 9.3716 9.3716 9.5681 9.5681 k = 0.0000 0.0000 0.5179 ( 2974 PWs) bands (ev): -11.3127 -11.3127 -1.2431 -1.2431 -1.1141 -1.1141 -0.9613 -0.9613 -0.6473 -0.6473 -0.4962 -0.4962 -0.1725 -0.1725 1.1130 1.1130 1.4533 1.4533 4.6019 4.6019 5.3986 5.3986 9.3662 9.3662 9.5622 9.5622 k = 0.0000 0.0000 0.5316 ( 2962 PWs) bands (ev): -11.3125 -11.3125 -1.2436 -1.2436 -1.1141 -1.1141 -0.9621 -0.9621 -0.6474 -0.6474 -0.4962 -0.4962 -0.1724 -0.1724 1.1137 1.1137 1.4540 1.4540 4.6214 4.6214 5.3764 5.3764 9.3645 9.3645 9.5603 9.5603 k = 0.0000 0.0000 0.5316 ( 2962 PWs) bands (ev): -11.3125 -11.3125 -1.2436 -1.2436 -1.1141 -1.1141 -0.9621 -0.9621 -0.6474 -0.6474 -0.4962 -0.4962 -0.1724 -0.1724 1.1137 1.1137 1.4540 1.4540 4.6214 4.6214 5.3764 5.3764 9.3645 9.3645 9.5603 9.5603 k = 0.0000 0.0135 0.5316 ( 2964 PWs) bands (ev): -11.3123 -11.3123 -1.2431 -1.2431 -1.1141 -1.1141 -0.9617 -0.9617 -0.6473 -0.6473 -0.4963 -0.4963 -0.1724 -0.1724 1.1122 1.1122 1.4523 1.4523 4.6194 4.6194 5.3806 5.3806 9.3632 9.3632 9.5590 9.5590 k = 0.0000 0.0270 0.5316 ( 2968 PWs) bands (ev): -11.3120 -11.3120 -1.2417 -1.2417 -1.1138 -1.1138 -0.9603 -0.9603 -0.6469 -0.6469 -0.4964 -0.4964 -0.1723 -0.1723 1.1077 1.1077 1.4474 1.4474 4.6135 4.6135 5.3931 5.3931 9.3587 9.3587 9.5556 9.5556 k = 0.0000 0.0405 0.5316 ( 2976 PWs) bands (ev): -11.3114 -11.3114 -1.2394 -1.2394 -1.1135 -1.1135 -0.9581 -0.9581 -0.6462 -0.6462 -0.4966 -0.4966 -0.1721 -0.1721 1.1000 1.1000 1.4394 1.4394 4.6035 4.6035 5.4138 5.4138 9.3497 9.3497 9.5521 9.5521 k = 0.0000 0.0541 0.5316 ( 2980 PWs) bands (ev): -11.3106 -11.3106 -1.2361 -1.2361 -1.1130 -1.1130 -0.9549 -0.9549 -0.6453 -0.6453 -0.4970 -0.4970 -0.1718 -0.1718 1.0889 1.0889 1.4290 1.4290 4.5897 4.5897 5.4424 5.4424 9.3343 9.3343 9.5512 9.5512 k = 0.0000 0.0676 0.5316 ( 2980 PWs) bands (ev): -11.3096 -11.3096 -1.2319 -1.2319 -1.1122 -1.1122 -0.9508 -0.9508 -0.6441 -0.6441 -0.4973 -0.4973 -0.1714 -0.1714 1.0742 1.0742 1.4167 1.4167 4.5721 4.5721 5.4784 5.4784 9.3109 9.3109 9.5552 9.5552 k = 0.0000 0.0811 0.5316 ( 2984 PWs) bands (ev): -11.3084 -11.3084 -1.2270 -1.2270 -1.1114 -1.1114 -0.9456 -0.9456 -0.6426 -0.6426 -0.4977 -0.4977 -0.1709 -0.1709 1.0556 1.0556 1.4032 1.4032 4.5508 4.5508 5.5217 5.5217 9.2796 9.2796 9.5652 9.5652 k = 0.0000 0.0946 0.5316 ( 2984 PWs) bands (ev): -11.3070 -11.3070 -1.2214 -1.2214 -1.1104 -1.1104 -0.9393 -0.9393 -0.6408 -0.6408 -0.4982 -0.4982 -0.1704 -0.1704 1.0328 1.0328 1.3891 1.3891 4.5258 4.5258 5.5716 5.5716 9.2413 9.2413 9.5814 9.5814 k = 0.0000 0.1081 0.5316 ( 2984 PWs) bands (ev): -11.3053 -11.3053 -1.2152 -1.2152 -1.1093 -1.1093 -0.9319 -0.9319 -0.6387 -0.6387 -0.4987 -0.4987 -0.1698 -0.1698 1.0058 1.0058 1.3751 1.3751 4.4974 4.4974 5.6276 5.6276 9.1976 9.1976 9.6031 9.6031 k = 0.0000 0.1216 0.5316 ( 2986 PWs) bands (ev): -11.3035 -11.3035 -1.2085 -1.2085 -1.1080 -1.1080 -0.9234 -0.9234 -0.6364 -0.6364 -0.4992 -0.4992 -0.1692 -0.1692 0.9746 0.9746 1.3615 1.3615 4.4657 4.4657 5.6893 5.6893 9.1500 9.1500 9.6299 9.6299 k = 0.0000 0.1351 0.5316 ( 2990 PWs) bands (ev): -11.3016 -11.3016 -1.2015 -1.2015 -1.1067 -1.1067 -0.9136 -0.9136 -0.6338 -0.6338 -0.4999 -0.4999 -0.1685 -0.1685 0.9395 0.9395 1.3488 1.3488 4.4309 4.4309 5.7562 5.7562 9.0997 9.0997 9.6613 9.6613 k = 0.0000 0.1486 0.5316 ( 2990 PWs) bands (ev): -11.2994 -11.2994 -1.1942 -1.1942 -1.1053 -1.1053 -0.9026 -0.9026 -0.6310 -0.6310 -0.5004 -0.5004 -0.1677 -0.1677 0.9007 0.9007 1.3370 1.3370 4.3931 4.3931 5.8277 5.8277 9.0479 9.0479 9.6969 9.6969 k = 0.0000 0.1622 0.5316 ( 2994 PWs) bands (ev): -11.2972 -11.2972 -1.1867 -1.1867 -1.1038 -1.1038 -0.8903 -0.8903 -0.6280 -0.6280 -0.5011 -0.5011 -0.1669 -0.1669 0.8589 0.8589 1.3261 1.3261 4.3527 4.3527 5.9034 5.9034 8.9956 8.9956 9.7366 9.7366 k = 0.0000 0.1757 0.5316 ( 2986 PWs) bands (ev): -11.2948 -11.2948 -1.1791 -1.1791 -1.1021 -1.1021 -0.8767 -0.8767 -0.6247 -0.6247 -0.5015 -0.5015 -0.1660 -0.1660 0.8145 0.8145 1.3162 1.3162 4.3097 4.3097 5.9827 5.9827 8.9433 8.9433 9.7801 9.7801 k = 0.0000 0.1892 0.5316 ( 2982 PWs) bands (ev): -11.2923 -11.2923 -1.1716 -1.1716 -1.1004 -1.1004 -0.8618 -0.8618 -0.6213 -0.6213 -0.5019 -0.5019 -0.1651 -0.1651 0.7682 0.7682 1.3072 1.3072 4.2645 4.2645 6.0653 6.0653 8.8918 8.8918 9.8273 9.8273 k = 0.0000 0.2027 0.5316 ( 2978 PWs) bands (ev): -11.2897 -11.2897 -1.1643 -1.1643 -1.0986 -1.0986 -0.8457 -0.8457 -0.6176 -0.6176 -0.5023 -0.5023 -0.1643 -0.1643 0.7203 0.7203 1.2988 1.2988 4.2174 4.2174 6.1507 6.1507 8.8415 8.8415 9.8780 9.8780 k = 0.0000 0.2162 0.5316 ( 2978 PWs) bands (ev): -11.2870 -11.2870 -1.1571 -1.1571 -1.0967 -1.0967 -0.8285 -0.8285 -0.6139 -0.6139 -0.5026 -0.5026 -0.1635 -0.1635 0.6715 0.6715 1.2911 1.2911 4.1686 4.1686 6.2385 6.2385 8.7927 8.7927 9.9321 9.9321 k = 0.0000 0.2297 0.5316 ( 2984 PWs) bands (ev): -11.2843 -11.2843 -1.1502 -1.1502 -1.0949 -1.0949 -0.8102 -0.8102 -0.6100 -0.6100 -0.5029 -0.5029 -0.1628 -0.1628 0.6222 0.6222 1.2840 1.2840 4.1185 4.1185 6.3283 6.3283 8.7458 8.7458 9.9895 9.9895 k = 0.0000 0.2432 0.5316 ( 2992 PWs) bands (ev): -11.2816 -11.2816 -1.1436 -1.1436 -1.0930 -1.0930 -0.7910 -0.7910 -0.6060 -0.6060 -0.5030 -0.5030 -0.1622 -0.1622 0.5729 0.5729 1.2773 1.2773 4.0674 4.0674 6.4198 6.4198 8.7009 8.7009 10.0502 10.0502 k = 0.0000 0.2568 0.5316 ( 2992 PWs) bands (ev): -11.2788 -11.2788 -1.1373 -1.1373 -1.0909 -1.0909 -0.7710 -0.7710 -0.6018 -0.6018 -0.5029 -0.5029 -0.1618 -0.1618 0.5240 0.5240 1.2711 1.2711 4.0157 4.0157 6.5126 6.5126 8.6583 8.6583 10.1138 10.1138 k = 0.0000 0.2703 0.5316 ( 2990 PWs) bands (ev): -11.2761 -11.2761 -1.1314 -1.1314 -1.0887 -1.0887 -0.7504 -0.7504 -0.5975 -0.5975 -0.5026 -0.5026 -0.1615 -0.1615 0.4758 0.4758 1.2652 1.2652 3.9637 3.9637 6.6063 6.6063 8.6180 8.6180 10.1805 10.1805 k = 0.0000 0.2838 0.5316 ( 2994 PWs) bands (ev): -11.2733 -11.2733 -1.1259 -1.1259 -1.0864 -1.0864 -0.7293 -0.7293 -0.5932 -0.5932 -0.5021 -0.5021 -0.1616 -0.1616 0.4289 0.4289 1.2598 1.2598 3.9117 3.9117 6.7006 6.7006 8.5801 8.5801 10.2499 10.2499 k = 0.0000 0.2973 0.5316 ( 2990 PWs) bands (ev): -11.2706 -11.2706 -1.1207 -1.1207 -1.0839 -1.0839 -0.7081 -0.7081 -0.5888 -0.5888 -0.5013 -0.5013 -0.1620 -0.1620 0.3834 0.3834 1.2546 1.2546 3.8602 3.8602 6.7951 6.7951 8.5447 8.5447 10.3218 10.3218 k = 0.0000 0.3108 0.5316 ( 2994 PWs) bands (ev): -11.2680 -11.2680 -1.1161 -1.1161 -1.0813 -1.0813 -0.6869 -0.6869 -0.5843 -0.5843 -0.5002 -0.5002 -0.1629 -0.1629 0.3398 0.3398 1.2498 1.2498 3.8096 3.8096 6.8895 6.8895 8.5117 8.5117 10.3960 10.3960 k = 0.0000 0.3243 0.5316 ( 2998 PWs) bands (ev): -11.2655 -11.2655 -1.1119 -1.1119 -1.0785 -1.0785 -0.6660 -0.6660 -0.5798 -0.5798 -0.4987 -0.4987 -0.1644 -0.1644 0.2983 0.2983 1.2453 1.2453 3.7602 3.7602 6.9832 6.9832 8.4813 8.4813 10.4713 10.4713 k = 0.0000 0.3378 0.5316 ( 3000 PWs) bands (ev): -11.2631 -11.2631 -1.1083 -1.1083 -1.0756 -1.0756 -0.6459 -0.6459 -0.5753 -0.5753 -0.4966 -0.4966 -0.1666 -0.1666 0.2594 0.2594 1.2412 1.2412 3.7125 3.7125 7.0760 7.0760 8.4533 8.4533 10.5399 10.5399 k = 0.0000 0.3514 0.5316 ( 2990 PWs) bands (ev): -11.2607 -11.2607 -1.1050 -1.1050 -1.0725 -1.0725 -0.6267 -0.6267 -0.5706 -0.5706 -0.4937 -0.4937 -0.1698 -0.1698 0.2233 0.2233 1.2374 1.2374 3.6668 3.6668 7.1671 7.1671 8.4277 8.4277 10.5197 10.5197 k = 0.0000 0.3649 0.5316 ( 2990 PWs) bands (ev): -11.2586 -11.2586 -1.1022 -1.1022 -1.0694 -1.0694 -0.6093 -0.6093 -0.5659 -0.5659 -0.4898 -0.4898 -0.1740 -0.1740 0.1903 0.1903 1.2339 1.2339 3.6234 3.6234 7.2561 7.2561 8.4045 8.4045 10.4496 10.4496 k = 0.0000 0.3784 0.5316 ( 2994 PWs) bands (ev): -11.2565 -11.2565 -1.0998 -1.0998 -1.0663 -1.0663 -0.5940 -0.5940 -0.5609 -0.5609 -0.4849 -0.4849 -0.1793 -0.1793 0.1607 0.1607 1.2307 1.2307 3.5829 3.5829 7.3421 7.3421 8.3838 8.3838 10.3751 10.3751 k = 0.0000 0.3919 0.5316 ( 2998 PWs) bands (ev): -11.2547 -11.2547 -1.0977 -1.0977 -1.0633 -1.0633 -0.5815 -0.5815 -0.5556 -0.5556 -0.4785 -0.4785 -0.1860 -0.1860 0.1347 0.1347 1.2279 1.2279 3.5455 3.5455 7.4243 7.4243 8.3653 8.3653 10.3005 10.3005 k = 0.0000 0.4054 0.5316 ( 2994 PWs) bands (ev): -11.2530 -11.2530 -1.0960 -1.0960 -1.0604 -1.0604 -0.5720 -0.5720 -0.5499 -0.5499 -0.4705 -0.4705 -0.1938 -0.1938 0.1124 0.1124 1.2254 1.2254 3.5115 3.5115 7.5018 7.5018 8.3492 8.3492 10.2279 10.2279 k = 0.0000 0.4189 0.5316 ( 2994 PWs) bands (ev): -11.2516 -11.2516 -1.0946 -1.0946 -1.0577 -1.0577 -0.5652 -0.5652 -0.5444 -0.5444 -0.4612 -0.4612 -0.2026 -0.2026 0.0939 0.0939 1.2232 1.2232 3.4814 3.4814 7.5734 7.5734 8.3354 8.3354 10.1592 10.1592 k = 0.0000 0.4324 0.5316 ( 2994 PWs) bands (ev): -11.2503 -11.2503 -1.0934 -1.0934 -1.0553 -1.0553 -0.5604 -0.5604 -0.5395 -0.5395 -0.4512 -0.4512 -0.2121 -0.2121 0.0789 0.0789 1.2214 1.2214 3.4554 3.4554 7.6377 7.6377 8.3237 8.3237 10.0964 10.0964 k = 0.0000 0.4459 0.5316 ( 2990 PWs) bands (ev): -11.2492 -11.2492 -1.0925 -1.0925 -1.0532 -1.0532 -0.5569 -0.5569 -0.5357 -0.5357 -0.4411 -0.4411 -0.2217 -0.2217 0.0673 0.0673 1.2199 1.2199 3.4337 3.4337 7.6934 7.6934 8.3143 8.3143 10.0415 10.0415 k = 0.0000 0.4595 0.5316 ( 2988 PWs) bands (ev): -11.2484 -11.2484 -1.0918 -1.0918 -1.0515 -1.0515 -0.5544 -0.5544 -0.5328 -0.5328 -0.4318 -0.4318 -0.2306 -0.2306 0.0587 0.0587 1.2187 1.2187 3.4166 3.4166 7.7388 7.7388 8.3071 8.3071 9.9962 9.9962 k = 0.0000 0.4730 0.5316 ( 2988 PWs) bands (ev): -11.2478 -11.2478 -1.0913 -1.0913 -1.0503 -1.0503 -0.5526 -0.5526 -0.5309 -0.5309 -0.4243 -0.4243 -0.2379 -0.2379 0.0529 0.0529 1.2179 1.2179 3.4042 3.4042 7.7725 7.7725 8.3020 8.3020 9.9624 9.9624 k = 0.0000 0.4865 0.5316 ( 2988 PWs) bands (ev): -11.2475 -11.2475 -1.0910 -1.0910 -1.0496 -1.0496 -0.5516 -0.5516 -0.5298 -0.5298 -0.4192 -0.4192 -0.2428 -0.2428 0.0495 0.0495 1.2174 1.2174 3.3968 3.3968 7.7933 7.7933 8.2989 8.2989 9.9415 9.9415 k = 0.0000 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.2473 -11.2473 -1.0909 -1.0909 -1.0493 -1.0493 -0.5512 -0.5512 -0.5294 -0.5294 -0.4175 -0.4175 -0.2445 -0.2445 0.0483 0.0483 1.2172 1.2172 3.3943 3.3943 7.8003 7.8003 8.2979 8.2979 9.9343 9.9343 k = 0.0000 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.2473 -11.2473 -1.0909 -1.0909 -1.0493 -1.0493 -0.5512 -0.5512 -0.5294 -0.5294 -0.4175 -0.4175 -0.2445 -0.2445 0.0483 0.0483 1.2172 1.2172 3.3943 3.3943 7.8003 7.8003 8.2979 8.2979 9.9343 9.9343 k = 0.0135 0.5000 0.5316 ( 2992 PWs) bands (ev): -11.2472 -11.2472 -1.0913 -1.0913 -1.0498 -1.0498 -0.5524 -0.5524 -0.5319 -0.5319 -0.4183 -0.4183 -0.2404 -0.2404 0.0503 0.0503 1.2164 1.2164 3.3956 3.3956 7.7963 7.7963 8.2928 8.2928 9.9391 9.9391 k = 0.0270 0.5000 0.5316 ( 2992 PWs) bands (ev): -11.2469 -11.2469 -1.0923 -1.0923 -1.0511 -1.0511 -0.5559 -0.5559 -0.5383 -0.5383 -0.4204 -0.4204 -0.2287 -0.2287 0.0563 0.0563 1.2139 1.2139 3.3994 3.3994 7.7843 7.7843 8.2774 8.2774 9.9535 9.9535 k = 0.0405 0.5000 0.5316 ( 2992 PWs) bands (ev): -11.2463 -11.2463 -1.0940 -1.0940 -1.0533 -1.0533 -0.5638 -0.5638 -0.5461 -0.5461 -0.4231 -0.4231 -0.2108 -0.2108 0.0660 0.0660 1.2099 1.2099 3.4059 3.4059 7.7645 7.7645 8.2523 8.2523 9.9774 9.9774 k = 0.0541 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.2455 -11.2455 -1.0965 -1.0965 -1.0564 -1.0564 -0.5774 -0.5774 -0.5525 -0.5525 -0.4262 -0.4262 -0.1883 -0.1883 0.0793 0.0793 1.2043 1.2043 3.4149 3.4149 7.7372 7.7372 8.2178 8.2178 10.0108 10.0108 k = 0.0676 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2444 -11.2444 -1.0995 -1.0995 -1.0604 -1.0604 -0.5951 -0.5951 -0.5579 -0.5579 -0.4293 -0.4293 -0.1624 -0.1624 0.0959 0.0959 1.1973 1.1973 3.4265 3.4265 7.7028 7.7028 8.1747 8.1747 10.0534 10.0534 k = 0.0811 0.5000 0.5316 ( 3012 PWs) bands (ev): -11.2432 -11.2432 -1.1033 -1.1033 -1.0651 -1.0651 -0.6150 -0.6150 -0.5629 -0.5629 -0.4325 -0.4325 -0.1339 -0.1339 0.1155 0.1155 1.1890 1.1890 3.4407 3.4407 7.6618 7.6618 8.1237 8.1237 10.1053 10.1053 k = 0.0946 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2417 -11.2417 -1.1077 -1.1077 -1.0707 -1.0707 -0.6362 -0.6362 -0.5675 -0.5675 -0.4357 -0.4357 -0.1036 -0.1036 0.1378 0.1378 1.1794 1.1794 3.4575 3.4575 7.6146 7.6146 8.0658 8.0658 10.1661 10.1661 k = 0.1081 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.2401 -11.2401 -1.1128 -1.1128 -1.0770 -1.0770 -0.6581 -0.6581 -0.5719 -0.5719 -0.4390 -0.4390 -0.0719 -0.0719 0.1625 0.1625 1.1688 1.1688 3.4769 3.4769 7.5620 7.5620 8.0018 8.0018 10.2356 10.2356 k = 0.1216 0.5000 0.5316 ( 3000 PWs) bands (ev): -11.2382 -11.2382 -1.1186 -1.1186 -1.0839 -1.0839 -0.6803 -0.6803 -0.5758 -0.5758 -0.4423 -0.4423 -0.0391 -0.0391 0.1893 0.1893 1.1572 1.1572 3.4990 3.4990 7.5045 7.5045 7.9326 7.9326 10.1913 10.1913 k = 0.1351 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.2362 -11.2362 -1.1251 -1.1251 -1.0916 -1.0916 -0.7026 -0.7026 -0.5792 -0.5792 -0.4458 -0.4458 -0.0055 -0.0055 0.2178 0.2178 1.1449 1.1449 3.5237 3.5237 7.4428 7.4428 7.8591 7.8591 10.0065 10.0065 k = 0.1486 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2341 -11.2341 -1.1321 -1.1321 -1.0999 -1.0999 -0.7249 -0.7249 -0.5819 -0.5819 -0.4494 -0.4494 0.0287 0.0287 0.2479 0.2479 1.1319 1.1319 3.5511 3.5511 7.3774 7.3774 7.7822 7.7822 9.8208 9.8208 k = 0.1622 0.5000 0.5316 ( 3016 PWs) bands (ev): -11.2317 -11.2317 -1.1398 -1.1398 -1.1089 -1.1089 -0.7469 -0.7469 -0.5838 -0.5838 -0.4531 -0.4531 0.0633 0.0633 0.2792 0.2792 1.1184 1.1184 3.5812 3.5812 7.3090 7.3090 7.7026 7.7026 9.6351 9.6351 k = 0.1757 0.5000 0.5316 ( 3016 PWs) bands (ev): -11.2293 -11.2293 -1.1478 -1.1478 -1.1182 -1.1182 -0.7686 -0.7686 -0.5850 -0.5850 -0.4567 -0.4567 0.0983 0.0983 0.3116 0.3116 1.1047 1.1047 3.6139 3.6139 7.2382 7.2382 7.6211 7.6211 9.4501 9.4501 k = 0.1892 0.5000 0.5316 ( 3012 PWs) bands (ev): -11.2267 -11.2267 -1.1562 -1.1562 -1.1279 -1.1279 -0.7900 -0.7900 -0.5853 -0.5853 -0.4604 -0.4604 0.1333 0.1333 0.3449 0.3449 1.0908 1.0908 3.6494 3.6494 7.1655 7.1655 7.5383 7.5383 9.2663 9.2663 k = 0.2027 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2241 -11.2241 -1.1650 -1.1650 -1.1380 -1.1380 -0.8109 -0.8109 -0.5848 -0.5848 -0.4640 -0.4640 0.1683 0.1683 0.3788 0.3788 1.0769 1.0769 3.6875 3.6875 7.0916 7.0916 7.4550 7.4550 9.0842 9.0842 k = 0.2162 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2214 -11.2214 -1.1741 -1.1741 -1.1483 -1.1483 -0.8314 -0.8314 -0.5837 -0.5837 -0.4676 -0.4676 0.2031 0.2031 0.4131 0.4131 1.0631 1.0631 3.7284 3.7284 7.0170 7.0170 7.3716 7.3716 8.9041 8.9041 k = 0.2297 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2186 -11.2186 -1.1833 -1.1833 -1.1589 -1.1589 -0.8514 -0.8514 -0.5818 -0.5818 -0.4712 -0.4712 0.2376 0.2376 0.4476 0.4476 1.0497 1.0497 3.7719 3.7719 6.9421 6.9421 7.2886 7.2886 8.7265 8.7265 k = 0.2432 0.5000 0.5316 ( 3016 PWs) bands (ev): -11.2158 -11.2158 -1.1927 -1.1927 -1.1696 -1.1696 -0.8710 -0.8710 -0.5795 -0.5795 -0.4746 -0.4746 0.2716 0.2716 0.4822 0.4822 1.0366 1.0366 3.8181 3.8181 6.8674 6.8674 7.2067 7.2067 8.5515 8.5515 k = 0.2568 0.5000 0.5316 ( 3016 PWs) bands (ev): -11.2129 -11.2129 -1.2020 -1.2020 -1.1803 -1.1803 -0.8899 -0.8899 -0.5766 -0.5766 -0.4780 -0.4780 0.3050 0.3050 0.5166 0.5166 1.0240 1.0240 3.8670 3.8670 6.7935 6.7935 7.1262 7.1262 8.3796 8.3796 k = 0.2703 0.5000 0.5316 ( 3016 PWs) bands (ev): -11.2101 -11.2101 -1.2113 -1.2113 -1.1909 -1.1909 -0.9082 -0.9082 -0.5732 -0.5732 -0.4812 -0.4812 0.3377 0.3377 0.5506 0.5506 1.0121 1.0121 3.9184 3.9184 6.7207 6.7207 7.0476 7.0476 8.2108 8.2108 k = 0.2838 0.5000 0.5316 ( 3008 PWs) bands (ev): -11.2073 -11.2073 -1.2203 -1.2203 -1.2014 -1.2014 -0.9257 -0.9257 -0.5695 -0.5695 -0.4842 -0.4842 0.3694 0.3694 0.5841 0.5841 1.0009 1.0009 3.9723 3.9723 6.6495 6.6495 6.9713 6.9713 8.0455 8.0455 k = 0.2973 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.2046 -11.2046 -1.2292 -1.2292 -1.2117 -1.2117 -0.9425 -0.9425 -0.5655 -0.5655 -0.4871 -0.4871 0.4000 0.4000 0.6169 0.6169 0.9905 0.9905 4.0287 4.0287 6.5803 6.5803 6.8975 6.8975 7.8839 7.8839 k = 0.3108 0.5000 0.5316 ( 3000 PWs) bands (ev): -11.2019 -11.2019 -1.2378 -1.2378 -1.2217 -1.2217 -0.9585 -0.9585 -0.5613 -0.5613 -0.4897 -0.4897 0.4294 0.4294 0.6486 0.6486 0.9810 0.9810 4.0874 4.0874 6.5134 6.5134 6.8268 6.8268 7.7263 7.7263 k = 0.3243 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.1993 -11.1993 -1.2462 -1.2462 -1.2315 -1.2315 -0.9738 -0.9738 -0.5571 -0.5571 -0.4922 -0.4922 0.4573 0.4573 0.6792 0.6792 0.9725 0.9725 4.1482 4.1482 6.4491 6.4491 6.7593 6.7593 7.5730 7.5730 k = 0.3378 0.5000 0.5316 ( 2996 PWs) bands (ev): -11.1968 -11.1968 -1.2541 -1.2541 -1.2407 -1.2407 -0.9880 -0.9880 -0.5528 -0.5528 -0.4945 -0.4945 0.4836 0.4836 0.7085 0.7085 0.9650 0.9650 4.2110 4.2110 6.3879 6.3879 6.6954 6.6954 7.4245 7.4245 k = 0.3514 0.5000 0.5316 ( 2996 PWs) bands (ev): -11.1944 -11.1944 -1.2617 -1.2617 -1.2494 -1.2494 -1.0013 -1.0013 -0.5487 -0.5487 -0.4965 -0.4965 0.5082 0.5082 0.7361 0.7361 0.9586 0.9586 4.2754 4.2754 6.3301 6.3301 6.6353 6.6353 7.2810 7.2810 k = 0.3649 0.5000 0.5316 ( 3004 PWs) bands (ev): -11.1922 -11.1922 -1.2690 -1.2690 -1.2576 -1.2576 -1.0137 -1.0137 -0.5449 -0.5449 -0.4983 -0.4983 0.5308 0.5308 0.7618 0.7618 0.9534 0.9534 4.3410 4.3410 6.2758 6.2758 6.5794 6.5794 7.1432 7.1432 k = 0.3784 0.5000 0.5316 ( 2996 PWs) bands (ev): -11.1902 -11.1902 -1.2756 -1.2756 -1.2650 -1.2650 -1.0249 -1.0249 -0.5410 -0.5410 -0.4999 -0.4999 0.5515 0.5515 0.7854 0.7854 0.9495 0.9495 4.4074 4.4074 6.2255 6.2255 6.5277 6.5277 7.0118 7.0118 k = 0.3919 0.5000 0.5316 ( 2996 PWs) bands (ev): -11.1883 -11.1883 -1.2819 -1.2819 -1.2717 -1.2717 -1.0351 -1.0351 -0.5377 -0.5377 -0.5012 -0.5012 0.5700 0.5700 0.8068 0.8068 0.9467 0.9467 4.4738 4.4738 6.1793 6.1793 6.4805 6.4805 6.8876 6.8876 k = 0.4054 0.5000 0.5316 ( 2992 PWs) bands (ev): -11.1866 -11.1866 -1.2877 -1.2877 -1.2776 -1.2776 -1.0441 -1.0441 -0.5347 -0.5347 -0.5022 -0.5022 0.5863 0.5863 0.8255 0.8255 0.9452 0.9452 4.5395 4.5395 6.1374 6.1374 6.4378 6.4378 6.7718 6.7718 k = 0.4189 0.5000 0.5316 ( 2992 PWs) bands (ev): -11.1850 -11.1850 -1.2929 -1.2929 -1.2827 -1.2827 -1.0521 -1.0521 -0.5321 -0.5321 -0.5030 -0.5030 0.6003 0.6003 0.8415 0.8415 0.9449 0.9449 4.6031 4.6031 6.1000 6.1000 6.3996 6.3996 6.6659 6.6659 k = 0.4324 0.5000 0.5316 ( 2984 PWs) bands (ev): -11.1838 -11.1838 -1.2973 -1.2973 -1.2870 -1.2870 -1.0588 -1.0588 -0.5299 -0.5299 -0.5034 -0.5034 0.6121 0.6121 0.8547 0.8547 0.9457 0.9457 4.6633 4.6633 6.0672 6.0672 6.3658 6.3658 6.5718 6.5718 k = 0.4459 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.1827 -11.1827 -1.3012 -1.3012 -1.2906 -1.2906 -1.0643 -1.0643 -0.5282 -0.5282 -0.5038 -0.5038 0.6216 0.6216 0.8649 0.8649 0.9472 0.9472 4.7179 4.7179 6.0392 6.0392 6.3358 6.3358 6.4924 6.4924 k = 0.4595 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.1818 -11.1818 -1.3043 -1.3043 -1.2933 -1.2933 -1.0686 -1.0686 -0.5270 -0.5270 -0.5039 -0.5039 0.6290 0.6290 0.8724 0.8724 0.9492 0.9492 4.7648 4.7648 6.0164 6.0164 6.3090 6.3090 6.4305 6.4305 k = 0.4730 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.1812 -11.1812 -1.3065 -1.3065 -1.2952 -1.2952 -1.0717 -1.0717 -0.5261 -0.5261 -0.5040 -0.5040 0.6341 0.6341 0.8775 0.8775 0.9510 0.9510 4.8010 4.8010 5.9991 5.9991 6.2857 6.2857 6.3883 6.3883 k = 0.4865 0.5000 0.5316 ( 2984 PWs) bands (ev): -11.1809 -11.1809 -1.3078 -1.3078 -1.2963 -1.2963 -1.0736 -1.0736 -0.5256 -0.5256 -0.5040 -0.5040 0.6373 0.6373 0.8805 0.8805 0.9523 0.9523 4.8241 4.8241 5.9883 5.9883 6.2689 6.2689 6.3650 6.3650 k = 0.5000 0.5000 0.5316 ( 2984 PWs) bands (ev): -11.1807 -11.1807 -1.3083 -1.3083 -1.2967 -1.2967 -1.0742 -1.0742 -0.5254 -0.5254 -0.5040 -0.5040 0.6383 0.6383 0.8814 0.8814 0.9528 0.9528 4.8321 4.8321 5.9845 5.9845 6.2626 6.2626 6.3577 6.3577 k = 0.5000 0.5000 0.5316 ( 2984 PWs) bands (ev): -11.1807 -11.1807 -1.3083 -1.3083 -1.2967 -1.2967 -1.0742 -1.0742 -0.5254 -0.5254 -0.5040 -0.5040 0.6383 0.6383 0.8814 0.8814 0.9528 0.9528 4.8321 4.8321 5.9845 5.9845 6.2626 6.2626 6.3577 6.3577 k = 0.4904 0.4904 0.5316 ( 2986 PWs) bands (ev): -11.1809 -11.1809 -1.3078 -1.3078 -1.2963 -1.2963 -1.0736 -1.0736 -0.5256 -0.5256 -0.5040 -0.5040 0.6372 0.6372 0.8805 0.8805 0.9523 0.9523 4.8241 4.8241 5.9883 5.9883 6.2688 6.2688 6.3652 6.3652 k = 0.4808 0.4808 0.5316 ( 2986 PWs) bands (ev): -11.1812 -11.1812 -1.3065 -1.3065 -1.2951 -1.2951 -1.0717 -1.0717 -0.5261 -0.5261 -0.5040 -0.5040 0.6341 0.6341 0.8776 0.8776 0.9509 0.9509 4.8008 4.8008 5.9992 5.9992 6.2846 6.2846 6.3901 6.3901 k = 0.4712 0.4712 0.5316 ( 2990 PWs) bands (ev): -11.1819 -11.1819 -1.3044 -1.3044 -1.2931 -1.2931 -1.0686 -1.0686 -0.5269 -0.5269 -0.5040 -0.5040 0.6288 0.6288 0.8726 0.8726 0.9489 0.9489 4.7648 4.7648 6.0162 6.0162 6.3039 6.3039 6.4367 6.4367 k = 0.4615 0.4615 0.5316 ( 2990 PWs) bands (ev): -11.1827 -11.1827 -1.3018 -1.3018 -1.2899 -1.2899 -1.0642 -1.0642 -0.5280 -0.5280 -0.5040 -0.5040 0.6214 0.6214 0.8655 0.8655 0.9464 0.9464 4.7190 4.7190 6.0384 6.0384 6.3240 6.3240 6.5057 6.5057 k = 0.4519 0.4519 0.5316 ( 2986 PWs) bands (ev): -11.1838 -11.1838 -1.2988 -1.2988 -1.2855 -1.2855 -1.0586 -1.0586 -0.5295 -0.5295 -0.5040 -0.5040 0.6117 0.6117 0.8561 0.8561 0.9439 0.9439 4.6666 4.6666 6.0651 6.0651 6.3451 6.3451 6.5938 6.5938 k = 0.4423 0.4423 0.5316 ( 2992 PWs) bands (ev): -11.1852 -11.1852 -1.2955 -1.2955 -1.2800 -1.2800 -1.0518 -1.0518 -0.5312 -0.5312 -0.5040 -0.5040 0.5997 0.5997 0.8443 0.8443 0.9417 0.9417 4.6102 4.6102 6.0960 6.0960 6.3686 6.3686 6.6971 6.6971 k = 0.4327 0.4327 0.5316 ( 3000 PWs) bands (ev): -11.1867 -11.1867 -1.2920 -1.2920 -1.2734 -1.2734 -1.0438 -1.0438 -0.5333 -0.5333 -0.5039 -0.5039 0.5854 0.5854 0.8302 0.8302 0.9401 0.9401 4.5521 4.5521 6.1308 6.1308 6.3949 6.3949 6.8127 6.8127 k = 0.4231 0.4231 0.5316 ( 3000 PWs) bands (ev): -11.1885 -11.1885 -1.2883 -1.2883 -1.2656 -1.2656 -1.0347 -1.0347 -0.5355 -0.5355 -0.5038 -0.5038 0.5687 0.5687 0.8141 0.8141 0.9392 0.9392 4.4939 4.4939 6.1691 6.1691 6.4243 6.4243 6.9383 6.9383 k = 0.4135 0.4135 0.5316 ( 3004 PWs) bands (ev): -11.1905 -11.1905 -1.2844 -1.2844 -1.2569 -1.2569 -1.0244 -1.0244 -0.5380 -0.5380 -0.5036 -0.5036 0.5497 0.5497 0.7959 0.7959 0.9391 0.9391 4.4369 4.4369 6.2106 6.2106 6.4572 6.4572 7.0722 7.0722 k = 0.4038 0.4038 0.5316 ( 3000 PWs) bands (ev): -11.1927 -11.1927 -1.2801 -1.2801 -1.2475 -1.2475 -1.0131 -1.0131 -0.5407 -0.5407 -0.5033 -0.5033 0.5284 0.5284 0.7761 0.7761 0.9400 0.9400 4.3821 4.3821 6.2548 6.2548 6.4934 6.4934 7.2130 7.2130 k = 0.3942 0.3942 0.5316 ( 3008 PWs) bands (ev): -11.1951 -11.1951 -1.2757 -1.2757 -1.2374 -1.2374 -1.0008 -1.0008 -0.5436 -0.5436 -0.5029 -0.5029 0.5049 0.5049 0.7550 0.7550 0.9417 0.9417 4.3301 4.3301 6.3013 6.3013 6.5328 6.5328 7.3595 7.3595 k = 0.3846 0.3846 0.5316 ( 2996 PWs) bands (ev): -11.1977 -11.1977 -1.2710 -1.2710 -1.2266 -1.2266 -0.9876 -0.9876 -0.5465 -0.5465 -0.5023 -0.5023 0.4795 0.4795 0.7328 0.7328 0.9444 0.9444 4.2816 4.2816 6.3497 6.3497 6.5755 6.5755 7.5110 7.5110 k = 0.3750 0.3750 0.5316 ( 3000 PWs) bands (ev): -11.2005 -11.2005 -1.2661 -1.2661 -1.2156 -1.2156 -0.9737 -0.9737 -0.5495 -0.5495 -0.5016 -0.5016 0.4520 0.4520 0.7099 0.7099 0.9481 0.9481 4.2368 4.2368 6.3992 6.3992 6.6211 6.6211 7.6666 7.6666 k = 0.3654 0.3654 0.5316 ( 2996 PWs) bands (ev): -11.2035 -11.2035 -1.2610 -1.2610 -1.2042 -1.2042 -0.9592 -0.9592 -0.5524 -0.5524 -0.5009 -0.5009 0.4230 0.4230 0.6867 0.6867 0.9526 0.9526 4.1960 4.1960 6.4493 6.4493 6.6696 6.6696 7.8256 7.8256 k = 0.3558 0.3558 0.5316 ( 3006 PWs) bands (ev): -11.2066 -11.2066 -1.2559 -1.2559 -1.1927 -1.1927 -0.9444 -0.9444 -0.5555 -0.5555 -0.5000 -0.5000 0.3923 0.3923 0.6636 0.6636 0.9579 0.9579 4.1595 4.1595 6.4994 6.4994 6.7206 6.7206 7.9873 7.9873 k = 0.3462 0.3462 0.5316 ( 3006 PWs) bands (ev): -11.2099 -11.2099 -1.2506 -1.2506 -1.1811 -1.1811 -0.9293 -0.9293 -0.5584 -0.5584 -0.4990 -0.4990 0.3605 0.3605 0.6409 0.6409 0.9641 0.9641 4.1272 4.1272 6.5487 6.5487 6.7742 6.7742 8.1511 8.1511 k = 0.3365 0.3365 0.5316 ( 3002 PWs) bands (ev): -11.2133 -11.2133 -1.2453 -1.2453 -1.1694 -1.1694 -0.9142 -0.9142 -0.5612 -0.5612 -0.4977 -0.4977 0.3277 0.3277 0.6190 0.6190 0.9711 0.9711 4.0993 4.0993 6.5961 6.5961 6.8301 6.8301 8.3164 8.3164 k = 0.3269 0.3269 0.5316 ( 3002 PWs) bands (ev): -11.2168 -11.2168 -1.2399 -1.2399 -1.1581 -1.1581 -0.8995 -0.8995 -0.5637 -0.5637 -0.4962 -0.4962 0.2941 0.2941 0.5983 0.5983 0.9789 0.9789 4.0758 4.0758 6.6407 6.6407 6.8884 6.8884 8.4823 8.4823 k = 0.3173 0.3173 0.5316 ( 2998 PWs) bands (ev): -11.2204 -11.2204 -1.2346 -1.2346 -1.1469 -1.1469 -0.8854 -0.8854 -0.5660 -0.5660 -0.4946 -0.4946 0.2601 0.2601 0.5792 0.5792 0.9874 0.9874 4.0565 4.0565 6.6812 6.6812 6.9491 6.9491 8.6480 8.6480 k = 0.3077 0.3077 0.5316 ( 3006 PWs) bands (ev): -11.2241 -11.2241 -1.2294 -1.2294 -1.1363 -1.1363 -0.8722 -0.8722 -0.5682 -0.5682 -0.4928 -0.4928 0.2259 0.2259 0.5621 0.5621 0.9966 0.9966 4.0415 4.0415 6.7164 6.7164 7.0126 7.0126 8.8127 8.8127 k = 0.2981 0.2981 0.5316 ( 2998 PWs) bands (ev): -11.2279 -11.2279 -1.2242 -1.2242 -1.1261 -1.1261 -0.8601 -0.8601 -0.5698 -0.5698 -0.4909 -0.4909 0.1920 0.1920 0.5474 0.5474 1.0065 1.0065 4.0306 4.0306 6.7451 6.7451 7.0789 7.0789 8.9753 8.9753 k = 0.2885 0.2885 0.5316 ( 2998 PWs) bands (ev): -11.2318 -11.2318 -1.2192 -1.2192 -1.1165 -1.1165 -0.8495 -0.8495 -0.5713 -0.5713 -0.4891 -0.4891 0.1584 0.1584 0.5355 0.5355 1.0171 1.0171 4.0238 4.0238 6.7663 6.7663 7.1481 7.1481 9.1345 9.1345 k = 0.2788 0.2788 0.5316 ( 2998 PWs) bands (ev): -11.2357 -11.2357 -1.2143 -1.2143 -1.1077 -1.1077 -0.8404 -0.8404 -0.5725 -0.5725 -0.4873 -0.4873 0.1257 0.1257 0.5268 0.5268 1.0283 1.0283 4.0208 4.0208 6.7790 6.7790 7.2202 7.2202 9.2890 9.2890 k = 0.2692 0.2692 0.5316 ( 3002 PWs) bands (ev): -11.2396 -11.2396 -1.2096 -1.2096 -1.0998 -1.0998 -0.8331 -0.8331 -0.5737 -0.5737 -0.4858 -0.4858 0.0942 0.0942 0.5215 0.5215 1.0401 1.0401 4.0216 4.0216 6.7827 6.7827 7.2953 7.2953 9.4370 9.4370 k = 0.2596 0.2596 0.5316 ( 2998 PWs) bands (ev): -11.2436 -11.2436 -1.2052 -1.2052 -1.0927 -1.0927 -0.8275 -0.8275 -0.5747 -0.5747 -0.4847 -0.4847 0.0640 0.0640 0.5200 0.5200 1.0525 1.0525 4.0260 4.0260 6.7771 6.7771 7.3732 7.3732 9.5768 9.5768 k = 0.2500 0.2500 0.5316 ( 2994 PWs) bands (ev): -11.2476 -11.2476 -1.2010 -1.2010 -1.0866 -1.0866 -0.8238 -0.8238 -0.5757 -0.5757 -0.4840 -0.4840 0.0356 0.0356 0.5224 0.5224 1.0654 1.0654 4.0339 4.0339 6.7619 6.7619 7.4538 7.4538 9.7062 9.7062 k = 0.2404 0.2404 0.5316 ( 2998 PWs) bands (ev): -11.2515 -11.2515 -1.1972 -1.1972 -1.0816 -1.0816 -0.8219 -0.8219 -0.5771 -0.5771 -0.4841 -0.4841 0.0091 0.0091 0.5291 0.5291 1.0788 1.0788 4.0449 4.0449 6.7374 6.7374 7.5368 7.5368 9.8231 9.8231 k = 0.2308 0.2308 0.5316 ( 2998 PWs) bands (ev): -11.2555 -11.2555 -1.1937 -1.1937 -1.0777 -1.0777 -0.8216 -0.8216 -0.5786 -0.5786 -0.4847 -0.4847 -0.0153 -0.0153 0.5398 0.5398 1.0928 1.0928 4.0591 4.0591 6.7039 6.7039 7.6222 7.6222 9.9252 9.9252 k = 0.2212 0.2212 0.5316 ( 2996 PWs) bands (ev): -11.2594 -11.2594 -1.1906 -1.1906 -1.0749 -1.0749 -0.8230 -0.8230 -0.5806 -0.5806 -0.4860 -0.4860 -0.0375 -0.0375 0.5548 0.5548 1.1071 1.1071 4.0761 4.0761 6.6620 6.6620 7.7097 7.7097 10.0105 10.0105 k = 0.2115 0.2115 0.5316 ( 2992 PWs) bands (ev): -11.2633 -11.2633 -1.1879 -1.1879 -1.0733 -1.0733 -0.8257 -0.8257 -0.5830 -0.5830 -0.4878 -0.4878 -0.0575 -0.0575 0.5737 0.5737 1.1220 1.1220 4.0958 4.0958 6.6124 6.6124 7.7992 7.7992 10.0774 10.0774 k = 0.2019 0.2019 0.5316 ( 2992 PWs) bands (ev): -11.2671 -11.2671 -1.1857 -1.1857 -1.0727 -1.0727 -0.8299 -0.8299 -0.5860 -0.5860 -0.4899 -0.4899 -0.0753 -0.0753 0.5963 0.5963 1.1372 1.1372 4.1180 4.1180 6.5560 6.5560 7.8904 7.8904 10.1253 10.1253 k = 0.1923 0.1923 0.5316 ( 2992 PWs) bands (ev): -11.2708 -11.2708 -1.1840 -1.1840 -1.0733 -1.0733 -0.8353 -0.8353 -0.5895 -0.5895 -0.4921 -0.4921 -0.0909 -0.0909 0.6223 0.6223 1.1528 1.1528 4.1424 4.1424 6.4937 6.4937 7.9831 7.9831 10.1542 10.1542 k = 0.1827 0.1827 0.5316 ( 2984 PWs) bands (ev): -11.2744 -11.2744 -1.1828 -1.1828 -1.0747 -1.0747 -0.8417 -0.8417 -0.5934 -0.5934 -0.4941 -0.4941 -0.1045 -0.1045 0.6513 0.6513 1.1687 1.1687 4.1687 4.1687 6.4264 6.4264 8.0771 8.0771 10.1650 10.1650 k = 0.1731 0.1731 0.5316 ( 2986 PWs) bands (ev): -11.2780 -11.2780 -1.1823 -1.1823 -1.0770 -1.0770 -0.8490 -0.8490 -0.5979 -0.5979 -0.4960 -0.4960 -0.1164 -0.1164 0.6827 0.6827 1.1850 1.1850 4.1968 4.1968 6.3552 6.3552 8.1721 8.1721 10.1595 10.1595 k = 0.1635 0.1635 0.5316 ( 2986 PWs) bands (ev): -11.2814 -11.2814 -1.1825 -1.1825 -1.0800 -1.0800 -0.8571 -0.8571 -0.6026 -0.6026 -0.4975 -0.4975 -0.1265 -0.1265 0.7162 0.7162 1.2017 1.2017 4.2263 4.2263 6.2810 6.2810 8.2679 8.2679 10.1399 10.1399 k = 0.1538 0.1538 0.5316 ( 2978 PWs) bands (ev): -11.2847 -11.2847 -1.1834 -1.1834 -1.0833 -1.0833 -0.8657 -0.8657 -0.6073 -0.6073 -0.4985 -0.4985 -0.1351 -0.1351 0.7511 0.7511 1.2187 1.2187 4.2570 4.2570 6.2048 6.2048 8.3640 8.3640 10.1085 10.1085 k = 0.1442 0.1442 0.5316 ( 2980 PWs) bands (ev): -11.2878 -11.2878 -1.1852 -1.1852 -1.0871 -1.0871 -0.8747 -0.8747 -0.6121 -0.6121 -0.4993 -0.4993 -0.1425 -0.1425 0.7870 0.7870 1.2360 1.2360 4.2885 4.2885 6.1276 6.1276 8.4602 8.4602 10.0679 10.0679 k = 0.1346 0.1346 0.5316 ( 2968 PWs) bands (ev): -11.2908 -11.2908 -1.1877 -1.1877 -1.0908 -1.0908 -0.8839 -0.8839 -0.6167 -0.6167 -0.4997 -0.4997 -0.1486 -0.1486 0.8231 0.8231 1.2537 1.2537 4.3205 4.3205 6.0502 6.0502 8.5560 8.5560 10.0204 10.0204 k = 0.1250 0.1250 0.5316 ( 2980 PWs) bands (ev): -11.2936 -11.2936 -1.1911 -1.1911 -1.0946 -1.0946 -0.8931 -0.8931 -0.6211 -0.6211 -0.5000 -0.5000 -0.1537 -0.1537 0.8589 0.8589 1.2717 1.2717 4.3528 4.3528 5.9735 5.9735 8.6509 8.6509 9.9683 9.9683 k = 0.1154 0.1154 0.5316 ( 2984 PWs) bands (ev): -11.2963 -11.2963 -1.1953 -1.1953 -1.0981 -1.0981 -0.9022 -0.9022 -0.6253 -0.6253 -0.5000 -0.5000 -0.1579 -0.1579 0.8938 0.8938 1.2900 1.2900 4.3849 4.3849 5.8984 5.8984 8.7442 8.7442 9.9134 9.9134 k = 0.1058 0.1058 0.5316 ( 2988 PWs) bands (ev): -11.2988 -11.2988 -1.2001 -1.2001 -1.1012 -1.1012 -0.9109 -0.9109 -0.6290 -0.6290 -0.4998 -0.4998 -0.1614 -0.1614 0.9273 0.9273 1.3086 1.3086 4.4164 4.4164 5.8256 5.8256 8.8353 8.8353 9.8576 9.8576 k = 0.0962 0.0962 0.5316 ( 2994 PWs) bands (ev): -11.3011 -11.3011 -1.2054 -1.2054 -1.1039 -1.1039 -0.9192 -0.9192 -0.6324 -0.6324 -0.4995 -0.4995 -0.1642 -0.1642 0.9589 0.9589 1.3273 1.3273 4.4470 4.4470 5.7559 5.7559 8.9234 8.9234 9.8024 9.8024 k = 0.0865 0.0865 0.5316 ( 2990 PWs) bands (ev): -11.3032 -11.3032 -1.2109 -1.2109 -1.1062 -1.1062 -0.9270 -0.9270 -0.6354 -0.6354 -0.4991 -0.4991 -0.1664 -0.1664 0.9881 0.9881 1.3460 1.3460 4.4763 4.4763 5.6901 5.6901 9.0075 9.0075 9.7494 9.7494 k = 0.0769 0.0769 0.5316 ( 2990 PWs) bands (ev): -11.3051 -11.3051 -1.2166 -1.2166 -1.1082 -1.1082 -0.9341 -0.9341 -0.6381 -0.6381 -0.4986 -0.4986 -0.1681 -0.1681 1.0145 1.0145 1.3644 1.3644 4.5040 4.5040 5.6289 5.6289 9.0865 9.0865 9.6999 9.6999 k = 0.0673 0.0673 0.5316 ( 2986 PWs) bands (ev): -11.3068 -11.3068 -1.2221 -1.2221 -1.1097 -1.1097 -0.9405 -0.9405 -0.6404 -0.6404 -0.4981 -0.4981 -0.1694 -0.1694 1.0380 1.0380 1.3823 1.3823 4.5295 4.5295 5.5729 5.5729 9.1588 9.1588 9.6553 9.6553 k = 0.0577 0.0577 0.5316 ( 2980 PWs) bands (ev): -11.3083 -11.3083 -1.2273 -1.2273 -1.1110 -1.1110 -0.9462 -0.9462 -0.6423 -0.6423 -0.4977 -0.4977 -0.1704 -0.1704 1.0583 1.0583 1.3992 1.3992 4.5526 4.5526 5.5229 5.5229 9.2228 9.2228 9.6173 9.6173 k = 0.0481 0.0481 0.5316 ( 2980 PWs) bands (ev): -11.3096 -11.3096 -1.2320 -1.2320 -1.1121 -1.1121 -0.9510 -0.9510 -0.6439 -0.6439 -0.4973 -0.4973 -0.1712 -0.1712 1.0754 1.0754 1.4146 1.4146 4.5728 4.5728 5.4795 5.4795 9.2762 9.2762 9.5875 9.5875 k = 0.0385 0.0385 0.5316 ( 2976 PWs) bands (ev): -11.3106 -11.3106 -1.2361 -1.2361 -1.1128 -1.1128 -0.9550 -0.9550 -0.6452 -0.6452 -0.4969 -0.4969 -0.1717 -0.1717 1.0893 1.0893 1.4280 1.4280 4.5899 4.5899 5.4431 5.4431 9.3168 9.3168 9.5675 9.5675 k = 0.0288 0.0288 0.5316 ( 2974 PWs) bands (ev): -11.3114 -11.3114 -1.2393 -1.2393 -1.1135 -1.1135 -0.9581 -0.9581 -0.6462 -0.6462 -0.4967 -0.4967 -0.1720 -0.1720 1.1001 1.1001 1.4390 1.4390 4.6035 4.6035 5.4142 5.4142 9.3433 9.3433 9.5580 9.5580 k = 0.0192 0.0192 0.5316 ( 2966 PWs) bands (ev): -11.3120 -11.3120 -1.2417 -1.2417 -1.1138 -1.1138 -0.9603 -0.9603 -0.6469 -0.6469 -0.4964 -0.4964 -0.1723 -0.1723 1.1077 1.1077 1.4472 1.4472 4.6134 4.6134 5.3933 5.3933 9.3574 9.3574 9.5568 9.5568 k = 0.0096 0.0096 0.5316 ( 2966 PWs) bands (ev): -11.3123 -11.3123 -1.2431 -1.2431 -1.1141 -1.1141 -0.9617 -0.9617 -0.6473 -0.6473 -0.4963 -0.4963 -0.1724 -0.1724 1.1122 1.1122 1.4523 1.4523 4.6194 4.6194 5.3807 5.3807 9.3631 9.3631 9.5590 9.5590 k = 0.0000 0.0000 0.5316 ( 2962 PWs) bands (ev): -11.3125 -11.3125 -1.2436 -1.2436 -1.1141 -1.1141 -0.9621 -0.9621 -0.6474 -0.6474 -0.4962 -0.4962 -0.1724 -0.1724 1.1137 1.1137 1.4540 1.4540 4.6214 4.6214 5.3764 5.3764 9.3645 9.3645 9.5603 9.5603 k = 0.0000 0.5000-0.0000 ( 2998 PWs) bands (ev): -11.3606 -11.3606 -1.2522 -1.2522 -1.1319 -1.1319 -0.9553 -0.9553 -0.6321 -0.6321 -0.4982 -0.4982 -0.2604 -0.2604 1.1535 1.1535 1.5614 1.5614 4.4743 4.4743 5.5499 5.5499 9.1867 9.1867 10.1713 10.1713 k = 0.0000 0.5000 0.0136 ( 3006 PWs) bands (ev): -11.3604 -11.3604 -1.2515 -1.2515 -1.1319 -1.1319 -0.9549 -0.9549 -0.6321 -0.6321 -0.4985 -0.4985 -0.2602 -0.2602 1.1527 1.1527 1.5586 1.5586 4.4730 4.4730 5.5542 5.5542 9.1885 9.1885 10.1622 10.1622 k = 0.0000 0.5000 0.0273 ( 3006 PWs) bands (ev): -11.3599 -11.3599 -1.2497 -1.2497 -1.1316 -1.1316 -0.9537 -0.9537 -0.6317 -0.6317 -0.4988 -0.4988 -0.2599 -0.2599 1.1502 1.1502 1.5502 1.5502 4.4692 4.4692 5.5667 5.5667 9.1939 9.1939 10.1355 10.1355 k = 0.0000 0.5000 0.0409 ( 3004 PWs) bands (ev): -11.3590 -11.3590 -1.2467 -1.2467 -1.1309 -1.1309 -0.9517 -0.9517 -0.6311 -0.6311 -0.4991 -0.4991 -0.2593 -0.2593 1.1460 1.1460 1.5368 1.5368 4.4629 4.4629 5.5875 5.5875 9.2030 9.2030 10.0925 10.0925 k = 0.0000 0.5000 0.0545 ( 2996 PWs) bands (ev): -11.3578 -11.3578 -1.2425 -1.2425 -1.1300 -1.1300 -0.9489 -0.9489 -0.6303 -0.6303 -0.4996 -0.4996 -0.2584 -0.2584 1.1396 1.1396 1.5187 1.5187 4.4541 4.4541 5.6162 5.6162 9.2155 9.2155 10.0352 10.0352 k = 0.0000 0.5000 0.0681 ( 2998 PWs) bands (ev): -11.3562 -11.3562 -1.2374 -1.2374 -1.1290 -1.1290 -0.9452 -0.9452 -0.6292 -0.6292 -0.5004 -0.5004 -0.2573 -0.2573 1.1309 1.1309 1.4967 1.4967 4.4427 4.4427 5.6523 5.6523 9.2314 9.2314 9.9660 9.9660 k = 0.0000 0.5000 0.0818 ( 3006 PWs) bands (ev): -11.3543 -11.3543 -1.2313 -1.2313 -1.1278 -1.1278 -0.9406 -0.9406 -0.6280 -0.6280 -0.5013 -0.5013 -0.2560 -0.2560 1.1192 1.1192 1.4718 1.4718 4.4289 4.4289 5.6956 5.6956 9.2504 9.2504 9.8873 9.8873 k = 0.0000 0.5000 0.0954 ( 3006 PWs) bands (ev): -11.3521 -11.3521 -1.2243 -1.2243 -1.1263 -1.1263 -0.9349 -0.9349 -0.6264 -0.6264 -0.5023 -0.5023 -0.2544 -0.2544 1.1039 1.1039 1.4453 1.4453 4.4126 4.4126 5.7455 5.7455 9.2721 9.2721 9.8020 9.8020 k = 0.0000 0.5000 0.1090 ( 3016 PWs) bands (ev): -11.3495 -11.3495 -1.2167 -1.2167 -1.1247 -1.1247 -0.9283 -0.9283 -0.6247 -0.6247 -0.5036 -0.5036 -0.2525 -0.2525 1.0843 1.0843 1.4184 1.4184 4.3938 4.3938 5.8014 5.8014 9.2955 9.2955 9.7129 9.7129 k = 0.0000 0.5000 0.1227 ( 3016 PWs) bands (ev): -11.3467 -11.3467 -1.2085 -1.2085 -1.1229 -1.1229 -0.9204 -0.9204 -0.6226 -0.6226 -0.5048 -0.5048 -0.2504 -0.2504 1.0596 1.0596 1.3924 1.3924 4.3727 4.3727 5.8629 5.8629 9.3179 9.3179 9.6245 9.6245 k = 0.0000 0.5000 0.1363 ( 3016 PWs) bands (ev): -11.3436 -11.3436 -1.2000 -1.2000 -1.1209 -1.1209 -0.9113 -0.9113 -0.6203 -0.6203 -0.5061 -0.5061 -0.2479 -0.2479 1.0294 1.0294 1.3684 1.3684 4.3491 4.3491 5.9295 5.9295 9.3313 9.3313 9.5463 9.5463 k = 0.0000 0.5000 0.1499 ( 3018 PWs) bands (ev): -11.3403 -11.3403 -1.1912 -1.1912 -1.1187 -1.1187 -0.9008 -0.9008 -0.6178 -0.6178 -0.5075 -0.5075 -0.2452 -0.2452 0.9934 0.9934 1.3472 1.3472 4.3233 4.3233 6.0005 6.0005 9.3127 9.3127 9.5024 9.5024 k = 0.0000 0.5000 0.1636 ( 3008 PWs) bands (ev): -11.3367 -11.3367 -1.1823 -1.1823 -1.1164 -1.1164 -0.8890 -0.8890 -0.6149 -0.6149 -0.5089 -0.5089 -0.2421 -0.2421 0.9521 0.9521 1.3290 1.3290 4.2951 4.2951 6.0757 6.0757 9.2487 9.2487 9.5074 9.5074 k = 0.0000 0.5000 0.1772 ( 3008 PWs) bands (ev): -11.3329 -11.3329 -1.1736 -1.1736 -1.1140 -1.1140 -0.8758 -0.8758 -0.6118 -0.6118 -0.5103 -0.5103 -0.2388 -0.2388 0.9060 0.9060 1.3136 1.3136 4.2647 4.2647 6.1544 6.1544 9.1625 9.1625 9.5390 9.5390 k = 0.0000 0.5000 0.1908 ( 3004 PWs) bands (ev): -11.3289 -11.3289 -1.1652 -1.1652 -1.1114 -1.1114 -0.8611 -0.8611 -0.6085 -0.6085 -0.5116 -0.5116 -0.2352 -0.2352 0.8561 0.8561 1.3007 1.3007 4.2322 4.2322 6.2364 6.2364 9.0699 9.0699 9.5818 9.5818 k = 0.0000 0.5000 0.2044 ( 3012 PWs) bands (ev): -11.3248 -11.3248 -1.1572 -1.1572 -1.1088 -1.1088 -0.8452 -0.8452 -0.6051 -0.6051 -0.5130 -0.5130 -0.2312 -0.2312 0.8033 0.8033 1.2899 1.2899 4.1976 4.1976 6.3213 6.3213 8.9762 8.9762 9.6312 9.6312 k = 0.0000 0.5000 0.2181 ( 3012 PWs) bands (ev): -11.3205 -11.3205 -1.1496 -1.1496 -1.1061 -1.1061 -0.8278 -0.8278 -0.6013 -0.6013 -0.5143 -0.5143 -0.2269 -0.2269 0.7484 0.7484 1.2807 1.2807 4.1611 4.1611 6.4086 6.4086 8.8838 8.8838 9.6854 9.6854 k = 0.0000 0.5000 0.2317 ( 3020 PWs) bands (ev): -11.3161 -11.3161 -1.1426 -1.1426 -1.1033 -1.1033 -0.8093 -0.8093 -0.5975 -0.5975 -0.5155 -0.5155 -0.2222 -0.2222 0.6922 0.6922 1.2729 1.2729 4.1229 4.1229 6.4982 6.4982 8.7935 8.7935 9.7436 9.7436 k = 0.0000 0.5000 0.2453 ( 3020 PWs) bands (ev): -11.3116 -11.3116 -1.1362 -1.1362 -1.1004 -1.1004 -0.7898 -0.7898 -0.5934 -0.5934 -0.5164 -0.5164 -0.2172 -0.2172 0.6354 0.6354 1.2661 1.2661 4.0830 4.0830 6.5897 6.5897 8.7061 8.7061 9.8056 9.8056 k = 0.0000 0.5000 0.2590 ( 3020 PWs) bands (ev): -11.3071 -11.3071 -1.1303 -1.1303 -1.0975 -1.0975 -0.7694 -0.7694 -0.5891 -0.5891 -0.5171 -0.5171 -0.2119 -0.2119 0.5786 0.5786 1.2601 1.2601 4.0417 4.0417 6.6829 6.6829 8.6220 8.6220 9.8711 9.8711 k = 0.0000 0.5000 0.2726 ( 3016 PWs) bands (ev): -11.3025 -11.3025 -1.1250 -1.1250 -1.0944 -1.0944 -0.7485 -0.7485 -0.5847 -0.5847 -0.5175 -0.5175 -0.2062 -0.2062 0.5223 0.5223 1.2548 1.2548 3.9992 3.9992 6.7775 6.7775 8.5417 8.5417 9.9397 9.9397 k = 0.0000 0.5000 0.2862 ( 3018 PWs) bands (ev): -11.2980 -11.2980 -1.1203 -1.1203 -1.0913 -1.0913 -0.7273 -0.7273 -0.5803 -0.5803 -0.5175 -0.5175 -0.2003 -0.2003 0.4670 0.4670 1.2501 1.2501 3.9557 3.9557 6.8734 6.8734 8.4651 8.4651 10.0115 10.0115 k = 0.0000 0.5000 0.2999 ( 3022 PWs) bands (ev): -11.2935 -11.2935 -1.1161 -1.1161 -1.0882 -1.0882 -0.7062 -0.7062 -0.5760 -0.5760 -0.5169 -0.5169 -0.1941 -0.1941 0.4131 0.4131 1.2458 1.2458 3.9115 3.9115 6.9702 6.9702 8.3927 8.3927 10.0861 10.0861 k = 0.0000 0.5000 0.3135 ( 3030 PWs) bands (ev): -11.2890 -11.2890 -1.1125 -1.1125 -1.0852 -1.0852 -0.6854 -0.6854 -0.5716 -0.5716 -0.5159 -0.5159 -0.1878 -0.1878 0.3611 0.3611 1.2420 1.2420 3.8670 3.8670 7.0679 7.0679 8.3244 8.3244 10.1635 10.1635 k = 0.0000 0.5000 0.3271 ( 3030 PWs) bands (ev): -11.2846 -11.2846 -1.1092 -1.1092 -1.0819 -1.0819 -0.6653 -0.6653 -0.5674 -0.5674 -0.5139 -0.5139 -0.1816 -0.1816 0.3114 0.3114 1.2385 1.2385 3.8223 3.8223 7.1660 7.1660 8.2604 8.2604 10.2435 10.2435 k = 0.0000 0.5000 0.3407 ( 3030 PWs) bands (ev): -11.2804 -11.2804 -1.1064 -1.1064 -1.0787 -1.0787 -0.6464 -0.6464 -0.5633 -0.5633 -0.5110 -0.5110 -0.1756 -0.1756 0.2644 0.2644 1.2354 1.2354 3.7779 3.7779 7.2644 7.2644 8.2008 8.2008 10.3257 10.3257 k = 0.0000 0.5000 0.3544 ( 3026 PWs) bands (ev): -11.2763 -11.2763 -1.1039 -1.1039 -1.0755 -1.0755 -0.6290 -0.6290 -0.5594 -0.5594 -0.5068 -0.5068 -0.1702 -0.1702 0.2207 0.2207 1.2325 1.2325 3.7341 3.7341 7.3628 7.3628 8.1455 8.1455 10.4097 10.4097 k = 0.0000 0.5000 0.3680 ( 3018 PWs) bands (ev): -11.2724 -11.2724 -1.1017 -1.1017 -1.0723 -1.0723 -0.6133 -0.6133 -0.5558 -0.5558 -0.5013 -0.5013 -0.1659 -0.1659 0.1808 0.1808 1.2300 1.2300 3.6914 3.6914 7.4607 7.4607 8.0946 8.0946 10.4945 10.4945 k = 0.0000 0.5000 0.3816 ( 3014 PWs) bands (ev): -11.2687 -11.2687 -1.0997 -1.0997 -1.0692 -1.0692 -0.5998 -0.5998 -0.5525 -0.5525 -0.4946 -0.4946 -0.1633 -0.1633 0.1453 0.1453 1.2277 1.2277 3.6500 3.6500 7.5577 7.5577 8.0483 8.0483 10.5746 10.5746 k = 0.0000 0.5000 0.3953 ( 3010 PWs) bands (ev): -11.2652 -11.2652 -1.0981 -1.0981 -1.0662 -1.0662 -0.5885 -0.5885 -0.5493 -0.5493 -0.4866 -0.4866 -0.1629 -0.1629 0.1151 0.1151 1.2257 1.2257 3.6103 3.6103 7.6531 7.6531 8.0066 8.0066 10.5757 10.5757 k = 0.0000 0.5000 0.4089 ( 3010 PWs) bands (ev): -11.2620 -11.2620 -1.0967 -1.0967 -1.0634 -1.0634 -0.5793 -0.5793 -0.5464 -0.5464 -0.4777 -0.4777 -0.1656 -0.1656 0.0907 0.0907 1.2239 1.2239 3.5729 3.5729 7.7455 7.7455 7.9703 7.9703 10.4919 10.4919 k = 0.0000 0.5000 0.4225 ( 2994 PWs) bands (ev): -11.2590 -11.2590 -1.0953 -1.0953 -1.0607 -1.0607 -0.5718 -0.5718 -0.5435 -0.5435 -0.4683 -0.4683 -0.1715 -0.1715 0.0723 0.0723 1.2224 1.2224 3.5381 3.5381 7.8305 7.8305 7.9429 7.9429 10.4018 10.4018 k = 0.0000 0.5000 0.4362 ( 2998 PWs) bands (ev): -11.2564 -11.2564 -1.0942 -1.0942 -1.0583 -1.0583 -0.5661 -0.5661 -0.5407 -0.5407 -0.4589 -0.4589 -0.1806 -0.1806 0.0598 0.0598 1.2211 1.2211 3.5062 3.5062 7.8770 7.8770 7.9545 7.9545 10.3126 10.3126 k = 0.0000 0.5000 0.4498 ( 2988 PWs) bands (ev): -11.2540 -11.2540 -1.0933 -1.0933 -1.0560 -1.0560 -0.5616 -0.5616 -0.5381 -0.5381 -0.4496 -0.4496 -0.1921 -0.1921 0.0523 0.0523 1.2200 1.2200 3.4778 3.4778 7.8658 7.8658 8.0229 8.0229 10.2272 10.2272 k = 0.0000 0.5000 0.4634 ( 2984 PWs) bands (ev): -11.2520 -11.2520 -1.0925 -1.0925 -1.0540 -1.0540 -0.5581 -0.5581 -0.5356 -0.5356 -0.4410 -0.4410 -0.2047 -0.2047 0.0485 0.0485 1.2191 1.2191 3.4530 3.4530 7.8472 7.8472 8.0961 8.0961 10.1478 10.1478 k = 0.0000 0.5000 0.4770 ( 2984 PWs) bands (ev): -11.2503 -11.2503 -1.0919 -1.0919 -1.0524 -1.0524 -0.5555 -0.5555 -0.5335 -0.5335 -0.4333 -0.4333 -0.2171 -0.2171 0.0471 0.0471 1.2184 1.2184 3.4322 3.4322 7.8307 7.8307 8.1627 8.1627 10.0771 10.0771 k = 0.0000 0.5000 0.4907 ( 2980 PWs) bands (ev): -11.2490 -11.2490 -1.0914 -1.0914 -1.0510 -1.0510 -0.5536 -0.5536 -0.5317 -0.5317 -0.4268 -0.4268 -0.2282 -0.2282 0.0471 0.0471 1.2179 1.2179 3.4158 3.4158 7.8175 7.8175 8.2189 8.2189 10.0177 10.0177 k = 0.0000 0.5000 0.5043 ( 2988 PWs) bands (ev): -11.2481 -11.2481 -1.0911 -1.0911 -1.0501 -1.0501 -0.5523 -0.5523 -0.5305 -0.5305 -0.4218 -0.4218 -0.2370 -0.2370 0.0476 0.0476 1.2175 1.2175 3.4039 3.4039 7.8080 7.8080 8.2617 8.2617 9.9725 9.9725 k = 0.0000 0.5000 0.5179 ( 2992 PWs) bands (ev): -11.2475 -11.2475 -1.0910 -1.0910 -1.0496 -1.0496 -0.5516 -0.5516 -0.5297 -0.5297 -0.4186 -0.4186 -0.2426 -0.2426 0.0481 0.0481 1.2173 1.2173 3.3967 3.3967 7.8022 7.8022 8.2887 8.2887 9.9440 9.9440 k = 0.0000 0.5000 0.5316 ( 2988 PWs) bands (ev): -11.2473 -11.2473 -1.0909 -1.0909 -1.0493 -1.0493 -0.5512 -0.5512 -0.5294 -0.5294 -0.4175 -0.4175 -0.2445 -0.2445 0.0483 0.0483 1.2172 1.2172 3.3943 3.3943 7.8003 7.8003 8.2979 8.2979 9.9343 9.9343 k = 0.5000 0.5000-0.0000 ( 3024 PWs) bands (ev): -11.2940 -11.2940 -1.1160 -1.1160 -1.0293 -1.0293 -0.5758 -0.5758 -0.5017 -0.5017 -0.4219 -0.4219 -0.2680 -0.2680 -0.0062 -0.0062 1.4364 1.4364 3.0195 3.0195 8.1972 8.1972 8.2368 8.2368 10.1505 10.1505 k = 0.5000 0.5000 0.0136 ( 3024 PWs) bands (ev): -11.2938 -11.2938 -1.1162 -1.1162 -1.0297 -1.0297 -0.5765 -0.5765 -0.5049 -0.5049 -0.4229 -0.4229 -0.2633 -0.2633 -0.0041 -0.0041 1.4349 1.4349 3.0208 3.0208 8.1933 8.1933 8.2332 8.2332 10.1559 10.1559 k = 0.5000 0.5000 0.0273 ( 3008 PWs) bands (ev): -11.2932 -11.2932 -1.1165 -1.1165 -1.0308 -1.0308 -0.5785 -0.5785 -0.5138 -0.5138 -0.4252 -0.4252 -0.2503 -0.2503 0.0021 0.0021 1.4302 1.4302 3.0248 3.0248 8.1818 8.1818 8.2224 8.2224 10.1722 10.1722 k = 0.5000 0.5000 0.0409 ( 3008 PWs) bands (ev): -11.2924 -11.2924 -1.1173 -1.1173 -1.0328 -1.0328 -0.5819 -0.5819 -0.5277 -0.5277 -0.4282 -0.4282 -0.2307 -0.2307 0.0123 0.0123 1.4224 1.4224 3.0313 3.0313 8.1628 8.1628 8.2046 8.2046 10.1993 10.1993 k = 0.5000 0.5000 0.0545 ( 3008 PWs) bands (ev): -11.2911 -11.2911 -1.1184 -1.1184 -1.0356 -1.0356 -0.5863 -0.5863 -0.5451 -0.5451 -0.4312 -0.4312 -0.2067 -0.2067 0.0262 0.0262 1.4118 1.4118 3.0406 3.0406 8.1365 8.1365 8.1799 8.1799 10.2370 10.2370 k = 0.5000 0.5000 0.0681 ( 3000 PWs) bands (ev): -11.2895 -11.2895 -1.1199 -1.1199 -1.0391 -1.0391 -0.5913 -0.5913 -0.5646 -0.5646 -0.4340 -0.4340 -0.1796 -0.1796 0.0435 0.0435 1.3983 1.3983 3.0524 3.0524 8.1031 8.1031 8.1486 8.1486 10.2852 10.2852 k = 0.5000 0.5000 0.0818 ( 3000 PWs) bands (ev): -11.2876 -11.2876 -1.1219 -1.1219 -1.0434 -1.0434 -0.5968 -0.5968 -0.5855 -0.5855 -0.4369 -0.4369 -0.1502 -0.1502 0.0638 0.0638 1.3823 1.3823 3.0670 3.0670 8.0632 8.0632 8.1111 8.1111 10.3436 10.3436 k = 0.5000 0.5000 0.0954 ( 3004 PWs) bands (ev): -11.2854 -11.2854 -1.1245 -1.1245 -1.0484 -1.0484 -0.6072 -0.6072 -0.6024 -0.6024 -0.4397 -0.4397 -0.1192 -0.1192 0.0869 0.0869 1.3639 1.3639 3.0842 3.0842 8.0171 8.0171 8.0678 8.0678 10.4119 10.4119 k = 0.5000 0.5000 0.1090 ( 2996 PWs) bands (ev): -11.2829 -11.2829 -1.1275 -1.1275 -1.0541 -1.0541 -0.6290 -0.6290 -0.6075 -0.6075 -0.4427 -0.4427 -0.0868 -0.0868 0.1124 0.1124 1.3433 1.3433 3.1042 3.1042 7.9653 7.9653 8.0191 8.0191 10.4900 10.4900 k = 0.5000 0.5000 0.1227 ( 2980 PWs) bands (ev): -11.2801 -11.2801 -1.1310 -1.1310 -1.0604 -1.0604 -0.6508 -0.6508 -0.6122 -0.6122 -0.4457 -0.4457 -0.0535 -0.0535 0.1401 0.1401 1.3209 1.3209 3.1269 3.1269 7.9083 7.9083 7.9655 7.9655 10.5774 10.5774 k = 0.5000 0.5000 0.1363 ( 2988 PWs) bands (ev): -11.2770 -11.2770 -1.1353 -1.1353 -1.0676 -1.0676 -0.6726 -0.6726 -0.6162 -0.6162 -0.4491 -0.4491 -0.0195 -0.0195 0.1696 0.1696 1.2969 1.2969 3.1524 3.1524 7.8467 7.8467 7.9075 7.9075 10.5825 10.5825 k = 0.5000 0.5000 0.1499 ( 2996 PWs) bands (ev): -11.2736 -11.2736 -1.1402 -1.1402 -1.0754 -1.0754 -0.6942 -0.6942 -0.6193 -0.6193 -0.4526 -0.4526 0.0152 0.0152 0.2006 0.2006 1.2717 1.2717 3.1807 3.1807 7.7809 7.7809 7.8456 7.8456 10.3817 10.3817 k = 0.5000 0.5000 0.1636 ( 2988 PWs) bands (ev): -11.2701 -11.2701 -1.1455 -1.1455 -1.0837 -1.0837 -0.7155 -0.7155 -0.6212 -0.6212 -0.4562 -0.4562 0.0503 0.0503 0.2330 0.2330 1.2454 1.2454 3.2118 3.2118 7.7117 7.7117 7.7803 7.7803 10.1802 10.1802 k = 0.5000 0.5000 0.1772 ( 2992 PWs) bands (ev): -11.2663 -11.2663 -1.1517 -1.1517 -1.0925 -1.0925 -0.7364 -0.7364 -0.6222 -0.6222 -0.4600 -0.4600 0.0858 0.0858 0.2665 0.2665 1.2184 1.2184 3.2458 3.2458 7.6395 7.6395 7.7122 7.7122 9.9786 9.9786 k = 0.5000 0.5000 0.1908 ( 2992 PWs) bands (ev): -11.2623 -11.2623 -1.1583 -1.1583 -1.1017 -1.1017 -0.7570 -0.7570 -0.6221 -0.6221 -0.4638 -0.4638 0.1214 0.1214 0.3010 0.3010 1.1909 1.1909 3.2827 3.2827 7.5648 7.5648 7.6418 7.6418 9.7777 9.7777 k = 0.5000 0.5000 0.2044 ( 3008 PWs) bands (ev): -11.2581 -11.2581 -1.1656 -1.1656 -1.1115 -1.1115 -0.7773 -0.7773 -0.6210 -0.6210 -0.4678 -0.4678 0.1571 0.1571 0.3362 0.3362 1.1633 1.1633 3.3225 3.3225 7.4883 7.4883 7.5696 7.5696 9.5779 9.5779 k = 0.5000 0.5000 0.2181 ( 3008 PWs) bands (ev): -11.2539 -11.2539 -1.1732 -1.1732 -1.1215 -1.1215 -0.7972 -0.7972 -0.6187 -0.6187 -0.4718 -0.4718 0.1927 0.1927 0.3720 0.3720 1.1359 1.1359 3.3652 3.3652 7.4104 7.4104 7.4960 7.4960 9.3796 9.3796 k = 0.5000 0.5000 0.2317 ( 3008 PWs) bands (ev): -11.2495 -11.2495 -1.1812 -1.1812 -1.1317 -1.1317 -0.8167 -0.8167 -0.6155 -0.6155 -0.4757 -0.4757 0.2282 0.2282 0.4082 0.4082 1.1088 1.1088 3.4110 3.4110 7.3316 7.3316 7.4217 7.4217 9.1832 9.1832 k = 0.5000 0.5000 0.2453 ( 3004 PWs) bands (ev): -11.2450 -11.2450 -1.1894 -1.1894 -1.1422 -1.1422 -0.8359 -0.8359 -0.6113 -0.6113 -0.4796 -0.4796 0.2633 0.2633 0.4446 0.4446 1.0823 1.0823 3.4597 3.4597 7.2524 7.2524 7.3470 7.3470 8.9890 8.9890 k = 0.5000 0.5000 0.2590 ( 3004 PWs) bands (ev): -11.2405 -11.2405 -1.1979 -1.1979 -1.1528 -1.1528 -0.8547 -0.8547 -0.6064 -0.6064 -0.4835 -0.4835 0.2979 0.2979 0.4811 0.4811 1.0566 1.0566 3.5115 3.5115 7.1733 7.1733 7.2724 7.2724 8.7972 8.7972 k = 0.5000 0.5000 0.2726 ( 2996 PWs) bands (ev): -11.2359 -11.2359 -1.2064 -1.2064 -1.1634 -1.1634 -0.8731 -0.8731 -0.6006 -0.6006 -0.4873 -0.4873 0.3319 0.3319 0.5175 0.5175 1.0320 1.0320 3.5663 3.5663 7.0947 7.0947 7.1983 7.1983 8.6080 8.6080 k = 0.5000 0.5000 0.2862 ( 2996 PWs) bands (ev): -11.2313 -11.2313 -1.2150 -1.2150 -1.1741 -1.1741 -0.8911 -0.8911 -0.5944 -0.5944 -0.4910 -0.4910 0.3650 0.3650 0.5536 0.5536 1.0085 1.0085 3.6241 3.6241 7.0171 7.0171 7.1253 7.1253 8.4218 8.4218 k = 0.5000 0.5000 0.2999 ( 2996 PWs) bands (ev): -11.2268 -11.2268 -1.2236 -1.2236 -1.1847 -1.1847 -0.9086 -0.9086 -0.5878 -0.5878 -0.4946 -0.4946 0.3972 0.3972 0.5892 0.5892 0.9865 0.9865 3.6849 3.6849 6.9408 6.9408 7.0536 7.0536 8.2386 8.2386 k = 0.5000 0.5000 0.3135 ( 3012 PWs) bands (ev): -11.2224 -11.2224 -1.2322 -1.2322 -1.1953 -1.1953 -0.9257 -0.9257 -0.5810 -0.5810 -0.4980 -0.4980 0.4280 0.4280 0.6242 0.6242 0.9660 0.9660 3.7487 3.7487 6.8663 6.8663 6.9836 6.9836 8.0587 8.0587 k = 0.5000 0.5000 0.3271 ( 3004 PWs) bands (ev): -11.2180 -11.2180 -1.2404 -1.2404 -1.2055 -1.2055 -0.9420 -0.9420 -0.5739 -0.5739 -0.5012 -0.5012 0.4575 0.4575 0.6584 0.6584 0.9472 0.9472 3.8155 3.8155 6.7939 6.7939 6.9158 6.9158 7.8825 7.8825 k = 0.5000 0.5000 0.3407 ( 3004 PWs) bands (ev): -11.2138 -11.2138 -1.2484 -1.2484 -1.2155 -1.2155 -0.9578 -0.9578 -0.5667 -0.5667 -0.5043 -0.5043 0.4853 0.4853 0.6916 0.6916 0.9304 0.9304 3.8851 3.8851 6.7239 6.7239 6.8505 6.8505 7.7100 7.7100 k = 0.5000 0.5000 0.3544 ( 3004 PWs) bands (ev): -11.2097 -11.2097 -1.2560 -1.2560 -1.2253 -1.2253 -0.9728 -0.9728 -0.5595 -0.5595 -0.5072 -0.5072 0.5112 0.5112 0.7237 0.7237 0.9155 0.9155 3.9574 3.9574 6.6566 6.6566 6.7880 6.7880 7.5416 7.5416 k = 0.5000 0.5000 0.3680 ( 2996 PWs) bands (ev): -11.2058 -11.2058 -1.2632 -1.2632 -1.2346 -1.2346 -0.9869 -0.9869 -0.5524 -0.5524 -0.5099 -0.5099 0.5349 0.5349 0.7544 0.7544 0.9028 0.9028 4.0324 4.0324 6.5923 6.5923 6.7287 6.7287 7.3777 7.3777 k = 0.5000 0.5000 0.3816 ( 2992 PWs) bands (ev): -11.2021 -11.2021 -1.2700 -1.2700 -1.2436 -1.2436 -1.0002 -1.0002 -0.5455 -0.5455 -0.5123 -0.5123 0.5562 0.5562 0.7835 0.7835 0.8924 0.8924 4.1097 4.1097 6.5312 6.5312 6.6728 6.6728 7.2187 7.2187 k = 0.5000 0.5000 0.3953 ( 3000 PWs) bands (ev): -11.1986 -11.1986 -1.2764 -1.2764 -1.2521 -1.2521 -1.0127 -1.0127 -0.5390 -0.5390 -0.5147 -0.5147 0.5748 0.5748 0.8108 0.8108 0.8843 0.8843 4.1891 4.1891 6.4734 6.4734 6.6207 6.6207 7.0653 7.0653 k = 0.5000 0.5000 0.4089 ( 3000 PWs) bands (ev): -11.1954 -11.1954 -1.2823 -1.2823 -1.2600 -1.2600 -1.0240 -1.0240 -0.5328 -0.5328 -0.5167 -0.5167 0.5907 0.5907 0.8363 0.8363 0.8786 0.8786 4.2701 4.2701 6.4189 6.4189 6.5727 6.5727 6.9183 6.9183 k = 0.5000 0.5000 0.4225 ( 3000 PWs) bands (ev): -11.1924 -11.1924 -1.2876 -1.2876 -1.2673 -1.2673 -1.0343 -1.0343 -0.5272 -0.5272 -0.5186 -0.5186 0.6039 0.6039 0.8596 0.8596 0.8750 0.8750 4.3522 4.3522 6.3672 6.3672 6.5290 6.5290 6.7790 6.7790 k = 0.5000 0.5000 0.4362 ( 2992 PWs) bands (ev): -11.1898 -11.1898 -1.2923 -1.2923 -1.2739 -1.2739 -1.0435 -1.0435 -0.5220 -0.5220 -0.5202 -0.5202 0.6143 0.6143 0.8735 0.8735 0.8807 0.8807 4.4345 4.4345 6.3174 6.3174 6.4898 6.4898 6.6496 6.6496 k = 0.5000 0.5000 0.4498 ( 3000 PWs) bands (ev): -11.1874 -11.1874 -1.2966 -1.2966 -1.2798 -1.2798 -1.0516 -1.0516 -0.5216 -0.5216 -0.5175 -0.5175 0.6223 0.6223 0.8735 0.8735 0.8993 0.8993 4.5158 4.5158 6.2675 6.2675 6.4553 6.4553 6.5335 6.5335 k = 0.5000 0.5000 0.4634 ( 3004 PWs) bands (ev): -11.1854 -11.1854 -1.3002 -1.3002 -1.2848 -1.2848 -1.0585 -1.0585 -0.5227 -0.5227 -0.5137 -0.5137 0.6282 0.6282 0.8746 0.8746 0.9154 0.9154 4.5945 4.5945 6.2141 6.2141 6.4259 6.4259 6.4361 6.4361 k = 0.5000 0.5000 0.4770 ( 3004 PWs) bands (ev): -11.1837 -11.1837 -1.3031 -1.3031 -1.2891 -1.2891 -1.0641 -1.0641 -0.5237 -0.5237 -0.5104 -0.5104 0.6324 0.6324 0.8763 0.8763 0.9287 0.9287 4.6681 4.6681 6.1544 6.1544 6.3629 6.3629 6.4015 6.4015 k = 0.5000 0.5000 0.4907 ( 3004 PWs) bands (ev): -11.1824 -11.1824 -1.3054 -1.3054 -1.2924 -1.2924 -1.0685 -1.0685 -0.5245 -0.5245 -0.5078 -0.5078 0.6352 0.6352 0.8782 0.8782 0.9391 0.9391 4.7333 4.7333 6.0918 6.0918 6.3140 6.3140 6.3824 6.3824 k = 0.5000 0.5000 0.5043 ( 2988 PWs) bands (ev): -11.1815 -11.1815 -1.3069 -1.3069 -1.2948 -1.2948 -1.0717 -1.0717 -0.5250 -0.5250 -0.5055 -0.5055 0.6370 0.6370 0.8799 0.8799 0.9467 0.9467 4.7856 4.7856 6.0363 6.0363 6.2840 6.2840 6.3687 6.3687 k = 0.5000 0.5000 0.5179 ( 2980 PWs) bands (ev): -11.1809 -11.1809 -1.3079 -1.3079 -1.2962 -1.2962 -1.0735 -1.0735 -0.5253 -0.5253 -0.5043 -0.5043 0.6380 0.6380 0.8810 0.8810 0.9513 0.9513 4.8200 4.8200 5.9981 5.9981 6.2678 6.2678 6.3605 6.3605 k = 0.5000 0.5000 0.5316 ( 2984 PWs) bands (ev): -11.1807 -11.1807 -1.3083 -1.3083 -1.2967 -1.2967 -1.0742 -1.0742 -0.5254 -0.5254 -0.5040 -0.5040 0.6383 0.6383 0.8814 0.8814 0.9528 0.9528 4.8321 4.8321 5.9845 5.9845 6.2626 6.2626 6.3577 6.3577 Writing output data file AgBr.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 41.73s CPU 42.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.72s CPU 42.88s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 378 calls) cegterg : 38.22s CPU 38.97s WALL ( 441 calls) Called by sum_band: Called by *egterg: h_psi : 20.02s CPU 20.72s WALL ( 6594 calls) s_psi : 0.54s CPU 0.63s WALL ( 6594 calls) g_psi : 0.09s CPU 0.08s WALL ( 5775 calls) cdiaghg : 16.62s CPU 16.61s WALL ( 6153 calls) cegterg:over : 1.39s CPU 1.35s WALL ( 5775 calls) cegterg:upda : 0.96s CPU 1.03s WALL ( 5775 calls) cegterg:last : 0.50s CPU 0.59s WALL ( 1124 calls) cdiaghg:chol : 0.79s CPU 0.86s WALL ( 6153 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 6153 calls) cdiaghg:para : 1.03s CPU 1.07s WALL ( 12306 calls) Called by h_psi: h_psi:vloc : 18.44s CPU 19.21s WALL ( 6594 calls) h_psi:vnl : 1.56s CPU 1.48s WALL ( 6594 calls) add_vuspsi : 0.83s CPU 0.76s WALL ( 6594 calls) General routines calbec : 0.71s CPU 0.71s WALL ( 6594 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 17.18s CPU 17.96s WALL ( 353608 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.11s WALL ( 756 calls) Parallel routines fft_scatter : 8.03s CPU 8.44s WALL ( 353631 calls) PWSCF : 0m50.67s CPU 1m 0.47s WALL This run was terminated on: 18:17:52 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=