Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:10 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: ./MgCl2.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 21 6 1631 771 124 Max 36 22 7 1638 792 129 Sum 1261 769 223 58775 28135 4523 bravais-lattice index = 14 lattice parameter (alat) = 6.8805 a.u. unit-cell volume = 459.2016 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.880492 celldm(2)= 1.000000 celldm(3)= 1.627849 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.627849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614307 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0113761), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0227521), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0341282), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0455042), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0568803), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0682564), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0796324), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0910085), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1023846), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1137606), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1251367), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1365128), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1478888), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1592649), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1706409), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1820170), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1933931), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.2047691), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.2161452), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.2275213), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2388973), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2502734), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2616495), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2730255), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2844016), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2957776), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.3071537), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.3071537), wk = 0.0027473 k( 170) = ( 0.0100000 0.0057735 0.3071537), wk = 0.0027473 k( 171) = ( 0.0200000 0.0115470 0.3071537), wk = 0.0027473 k( 172) = ( 0.0300000 0.0173205 0.3071537), wk = 0.0027473 k( 173) = ( 0.0400000 0.0230940 0.3071537), wk = 0.0027473 k( 174) = ( 0.0500000 0.0288675 0.3071537), wk = 0.0027473 k( 175) = ( 0.0600000 0.0346410 0.3071537), wk = 0.0027473 k( 176) = ( 0.0700000 0.0404145 0.3071537), wk = 0.0027473 k( 177) = ( 0.0800000 0.0461880 0.3071537), wk = 0.0027473 k( 178) = ( 0.0900000 0.0519615 0.3071537), wk = 0.0027473 k( 179) = ( 0.1000000 0.0577350 0.3071537), wk = 0.0027473 k( 180) = ( 0.1100000 0.0635085 0.3071537), wk = 0.0027473 k( 181) = ( 0.1200000 0.0692820 0.3071537), wk = 0.0027473 k( 182) = ( 0.1300000 0.0750555 0.3071537), wk = 0.0027473 k( 183) = ( 0.1400000 0.0808290 0.3071537), wk = 0.0027473 k( 184) = ( 0.1500000 0.0866025 0.3071537), wk = 0.0027473 k( 185) = ( 0.1600000 0.0923760 0.3071537), wk = 0.0027473 k( 186) = ( 0.1700000 0.0981495 0.3071537), wk = 0.0027473 k( 187) = ( 0.1800000 0.1039230 0.3071537), wk = 0.0027473 k( 188) = ( 0.1900000 0.1096966 0.3071537), wk = 0.0027473 k( 189) = ( 0.2000000 0.1154701 0.3071537), wk = 0.0027473 k( 190) = ( 0.2100000 0.1212436 0.3071537), wk = 0.0027473 k( 191) = ( 0.2200000 0.1270171 0.3071537), wk = 0.0027473 k( 192) = ( 0.2300000 0.1327906 0.3071537), wk = 0.0027473 k( 193) = ( 0.2400000 0.1385641 0.3071537), wk = 0.0027473 k( 194) = ( 0.2500000 0.1443376 0.3071537), wk = 0.0027473 k( 195) = ( 0.2600000 0.1501111 0.3071537), wk = 0.0027473 k( 196) = ( 0.2700000 0.1558846 0.3071537), wk = 0.0027473 k( 197) = ( 0.2800000 0.1616581 0.3071537), wk = 0.0027473 k( 198) = ( 0.2900000 0.1674316 0.3071537), wk = 0.0027473 k( 199) = ( 0.3000000 0.1732051 0.3071537), wk = 0.0027473 k( 200) = ( 0.3100000 0.1789786 0.3071537), wk = 0.0027473 k( 201) = ( 0.3200000 0.1847521 0.3071537), wk = 0.0027473 k( 202) = ( 0.3300000 0.1905256 0.3071537), wk = 0.0027473 k( 203) = ( 0.3400000 0.1962991 0.3071537), wk = 0.0027473 k( 204) = ( 0.3500000 0.2020726 0.3071537), wk = 0.0027473 k( 205) = ( 0.3600000 0.2078461 0.3071537), wk = 0.0027473 k( 206) = ( 0.3700000 0.2136196 0.3071537), wk = 0.0027473 k( 207) = ( 0.3800000 0.2193931 0.3071537), wk = 0.0027473 k( 208) = ( 0.3900000 0.2251666 0.3071537), wk = 0.0027473 k( 209) = ( 0.4000000 0.2309401 0.3071537), wk = 0.0027473 k( 210) = ( 0.4100000 0.2367136 0.3071537), wk = 0.0027473 k( 211) = ( 0.4200000 0.2424871 0.3071537), wk = 0.0027473 k( 212) = ( 0.4300000 0.2482606 0.3071537), wk = 0.0027473 k( 213) = ( 0.4400000 0.2540341 0.3071537), wk = 0.0027473 k( 214) = ( 0.4500000 0.2598076 0.3071537), wk = 0.0027473 k( 215) = ( 0.4600000 0.2655811 0.3071537), wk = 0.0027473 k( 216) = ( 0.4700000 0.2713546 0.3071537), wk = 0.0027473 k( 217) = ( 0.4800000 0.2771281 0.3071537), wk = 0.0027473 k( 218) = ( 0.4900000 0.2829016 0.3071537), wk = 0.0027473 k( 219) = ( 0.5000000 0.2886751 0.3071537), wk = 0.0027473 k( 220) = ( 0.5000000 0.2886751 0.3071537), wk = 0.0027473 k( 221) = ( 0.4942529 0.2986294 0.3071537), wk = 0.0027473 k( 222) = ( 0.4885058 0.3085838 0.3071537), wk = 0.0027473 k( 223) = ( 0.4827586 0.3185381 0.3071537), wk = 0.0027473 k( 224) = ( 0.4770115 0.3284924 0.3071537), wk = 0.0027473 k( 225) = ( 0.4712644 0.3384467 0.3071537), wk = 0.0027473 k( 226) = ( 0.4655172 0.3484010 0.3071537), wk = 0.0027473 k( 227) = ( 0.4597701 0.3583553 0.3071537), wk = 0.0027473 k( 228) = ( 0.4540230 0.3683097 0.3071537), wk = 0.0027473 k( 229) = ( 0.4482759 0.3782640 0.3071537), wk = 0.0027473 k( 230) = ( 0.4425287 0.3882183 0.3071537), wk = 0.0027473 k( 231) = ( 0.4367816 0.3981726 0.3071537), wk = 0.0027473 k( 232) = ( 0.4310345 0.4081269 0.3071537), wk = 0.0027473 k( 233) = ( 0.4252874 0.4180812 0.3071537), wk = 0.0027473 k( 234) = ( 0.4195402 0.4280355 0.3071537), wk = 0.0027473 k( 235) = ( 0.4137931 0.4379899 0.3071537), wk = 0.0027473 k( 236) = ( 0.4080460 0.4479442 0.3071537), wk = 0.0027473 k( 237) = ( 0.4022988 0.4578985 0.3071537), wk = 0.0027473 k( 238) = ( 0.3965517 0.4678528 0.3071537), wk = 0.0027473 k( 239) = ( 0.3908046 0.4778071 0.3071537), wk = 0.0027473 k( 240) = ( 0.3850575 0.4877614 0.3071537), wk = 0.0027473 k( 241) = ( 0.3793103 0.4977157 0.3071537), wk = 0.0027473 k( 242) = ( 0.3735632 0.5076701 0.3071537), wk = 0.0027473 k( 243) = ( 0.3678161 0.5176244 0.3071537), wk = 0.0027473 k( 244) = ( 0.3620690 0.5275787 0.3071537), wk = 0.0027473 k( 245) = ( 0.3563218 0.5375330 0.3071537), wk = 0.0027473 k( 246) = ( 0.3505747 0.5474873 0.3071537), wk = 0.0027473 k( 247) = ( 0.3448276 0.5574416 0.3071537), wk = 0.0027473 k( 248) = ( 0.3390805 0.5673960 0.3071537), wk = 0.0027473 k( 249) = ( 0.3333333 0.5773503 0.3071537), wk = 0.0027473 k( 250) = ( 0.3333333 0.5773503 0.3071537), wk = 0.0027473 k( 251) = ( 0.3275862 0.5673960 0.3071537), wk = 0.0027473 k( 252) = ( 0.3218391 0.5574416 0.3071537), wk = 0.0027473 k( 253) = ( 0.3160920 0.5474873 0.3071537), wk = 0.0027473 k( 254) = ( 0.3103448 0.5375330 0.3071537), wk = 0.0027473 k( 255) = ( 0.3045977 0.5275787 0.3071537), wk = 0.0027473 k( 256) = ( 0.2988506 0.5176244 0.3071537), wk = 0.0027473 k( 257) = ( 0.2931034 0.5076701 0.3071537), wk = 0.0027473 k( 258) = ( 0.2873563 0.4977157 0.3071537), wk = 0.0027473 k( 259) = ( 0.2816092 0.4877614 0.3071537), wk = 0.0027473 k( 260) = ( 0.2758621 0.4778071 0.3071537), wk = 0.0027473 k( 261) = ( 0.2701149 0.4678528 0.3071537), wk = 0.0027473 k( 262) = ( 0.2643678 0.4578985 0.3071537), wk = 0.0027473 k( 263) = ( 0.2586207 0.4479442 0.3071537), wk = 0.0027473 k( 264) = ( 0.2528736 0.4379899 0.3071537), wk = 0.0027473 k( 265) = ( 0.2471264 0.4280355 0.3071537), wk = 0.0027473 k( 266) = ( 0.2413793 0.4180812 0.3071537), wk = 0.0027473 k( 267) = ( 0.2356322 0.4081269 0.3071537), wk = 0.0027473 k( 268) = ( 0.2298851 0.3981726 0.3071537), wk = 0.0027473 k( 269) = ( 0.2241379 0.3882183 0.3071537), wk = 0.0027473 k( 270) = ( 0.2183908 0.3782640 0.3071537), wk = 0.0027473 k( 271) = ( 0.2126437 0.3683097 0.3071537), wk = 0.0027473 k( 272) = ( 0.2068966 0.3583553 0.3071537), wk = 0.0027473 k( 273) = ( 0.2011494 0.3484010 0.3071537), wk = 0.0027473 k( 274) = ( 0.1954023 0.3384467 0.3071537), wk = 0.0027473 k( 275) = ( 0.1896552 0.3284924 0.3071537), wk = 0.0027473 k( 276) = ( 0.1839080 0.3185381 0.3071537), wk = 0.0027473 k( 277) = ( 0.1781609 0.3085838 0.3071537), wk = 0.0027473 k( 278) = ( 0.1724138 0.2986294 0.3071537), wk = 0.0027473 k( 279) = ( 0.1666667 0.2886751 0.3071537), wk = 0.0027473 k( 280) = ( 0.1609195 0.2787208 0.3071537), wk = 0.0027473 k( 281) = ( 0.1551724 0.2687665 0.3071537), wk = 0.0027473 k( 282) = ( 0.1494253 0.2588122 0.3071537), wk = 0.0027473 k( 283) = ( 0.1436782 0.2488579 0.3071537), wk = 0.0027473 k( 284) = ( 0.1379310 0.2389036 0.3071537), wk = 0.0027473 k( 285) = ( 0.1321839 0.2289492 0.3071537), wk = 0.0027473 k( 286) = ( 0.1264368 0.2189949 0.3071537), wk = 0.0027473 k( 287) = ( 0.1206897 0.2090406 0.3071537), wk = 0.0027473 k( 288) = ( 0.1149425 0.1990863 0.3071537), wk = 0.0027473 k( 289) = ( 0.1091954 0.1891320 0.3071537), wk = 0.0027473 k( 290) = ( 0.1034483 0.1791777 0.3071537), wk = 0.0027473 k( 291) = ( 0.0977012 0.1692234 0.3071537), wk = 0.0027473 k( 292) = ( 0.0919540 0.1592690 0.3071537), wk = 0.0027473 k( 293) = ( 0.0862069 0.1493147 0.3071537), wk = 0.0027473 k( 294) = ( 0.0804598 0.1393604 0.3071537), wk = 0.0027473 k( 295) = ( 0.0747126 0.1294061 0.3071537), wk = 0.0027473 k( 296) = ( 0.0689655 0.1194518 0.3071537), wk = 0.0027473 k( 297) = ( 0.0632184 0.1094975 0.3071537), wk = 0.0027473 k( 298) = ( 0.0574713 0.0995431 0.3071537), wk = 0.0027473 k( 299) = ( 0.0517241 0.0895888 0.3071537), wk = 0.0027473 k( 300) = ( 0.0459770 0.0796345 0.3071537), wk = 0.0027473 k( 301) = ( 0.0402299 0.0696802 0.3071537), wk = 0.0027473 k( 302) = ( 0.0344828 0.0597259 0.3071537), wk = 0.0027473 k( 303) = ( 0.0287356 0.0497716 0.3071537), wk = 0.0027473 k( 304) = ( 0.0229885 0.0398173 0.3071537), wk = 0.0027473 k( 305) = ( 0.0172414 0.0298629 0.3071537), wk = 0.0027473 k( 306) = ( 0.0114942 0.0199086 0.3071537), wk = 0.0027473 k( 307) = ( 0.0057471 0.0099543 0.3071537), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.3071537), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.3071537), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.2957776), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.2844016), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.2730255), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2616495), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2502734), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2388973), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2275213), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2161452), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2047691), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.1933931), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.1820170), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1706409), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1592649), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1478888), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1365128), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1251367), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1137606), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1023846), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.0910085), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.0796324), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0682564), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0568803), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0455042), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0341282), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0227521), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0113761), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.0113761), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.0227521), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0341282), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0455042), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0568803), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0682564), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0796324), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0910085), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.1023846), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.1137606), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1251367), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1365128), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1478888), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1592649), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1706409), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1820170), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1933931), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.2047691), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.2161452), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2275213), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2388973), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2502734), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2616495), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2730255), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2844016), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2957776), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.3071537), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 -0.0000000 0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0000000 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 -0.0000000 0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 -0.0000000 0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.0000000 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 -0.0000000 0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 -0.0000000 0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 -0.0000000 0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 -0.0000000 0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.0000000 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 -0.0000000 0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 -0.0000000 0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.0114942 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.0229885 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.0459770 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.0574713 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.0804598 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.0919540 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.1034483 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.1149425 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.1494253 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.1609195 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.1724138 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.1839080 0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.1954023 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.2068965 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.2183908 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.2298851 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.2413793 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.2528736 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.2988506 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.3103448 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.3218391 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.3218391 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.3160920 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.3045977 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.2873563 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.2701149 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.2643678 0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.2528736 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.2471264 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.2183908 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.2011494 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.1839080 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.1781609 0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.1609195 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.1436782 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.1321839 0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.1264368 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1091954 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.0977012 0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.0804598 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.0632184 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0402299 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0287356 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0114942 0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0057471 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1481481), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0100000 -0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0200000 -0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0300000 -0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0400000 -0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0700000 -0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0800000 -0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1600000 -0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.2100000 -0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2300000 -0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2700000 -0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3200000 -0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4200000 -0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4600000 -0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.4942529 0.0114942 0.5000000), wk = 0.0027473 k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473 k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473 k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473 k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473 k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473 k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473 k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473 k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473 k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473 k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473 k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473 k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473 k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473 k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473 k( 236) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0027473 k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473 k( 238) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0027473 k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473 k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473 k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473 k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473 k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473 k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473 k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473 k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473 k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473 k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473 k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473 k( 253) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0027473 k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473 k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473 k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473 k( 257) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0027473 k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473 k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473 k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473 k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473 k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473 k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473 k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473 k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473 k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473 k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473 k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473 k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473 k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473 k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473 k( 272) = ( 0.2068966 0.2068965 0.5000000), wk = 0.0027473 k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473 k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473 k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473 k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473 k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473 k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473 k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473 k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473 k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473 k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473 k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473 k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473 k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473 k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473 k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473 k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473 k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473 k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473 k( 291) = ( 0.0977012 0.0977012 0.5000000), wk = 0.0027473 k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473 k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473 k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473 k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473 k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473 k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473 k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473 k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473 k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473 k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473 k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473 k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473 k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473 k( 306) = ( 0.0114942 0.0114942 0.5000000), wk = 0.0027473 k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 309) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 310) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0027473 k( 311) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0027473 k( 312) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0027473 k( 313) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0027473 k( 314) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0027473 k( 315) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0027473 k( 316) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0027473 k( 317) = ( 0.5000000 -0.0000000 0.3518519), wk = 0.0027473 k( 318) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0027473 k( 319) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0027473 k( 320) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0027473 k( 321) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0027473 k( 322) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0027473 k( 323) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0027473 k( 324) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0027473 k( 325) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0027473 k( 326) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0027473 k( 327) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0027473 k( 328) = ( 0.5000000 -0.0000000 0.1481482), wk = 0.0027473 k( 329) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0027473 k( 330) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0027473 k( 331) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0027473 k( 332) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0027473 k( 333) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0027473 k( 334) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0027473 k( 335) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0027473 k( 336) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 58775 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28135 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 212, 32) NL pseudopotentials 0.13 Mb ( 106, 82) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.01 Mb ( 784) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 212, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Check: negative/imaginary core charge= -0.000010 0.000000 The potential is recalculated from file : ./MgCl2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 5.0 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.5 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.1 secs Computing kpt #: 17 total cpu time spent up to now is 6.4 secs Computing kpt #: 18 total cpu time spent up to now is 6.6 secs Computing kpt #: 19 total cpu time spent up to now is 6.8 secs Computing kpt #: 20 total cpu time spent up to now is 7.1 secs Computing kpt #: 21 total cpu time spent up to now is 7.3 secs Computing kpt #: 22 total cpu time spent up to now is 7.5 secs Computing kpt #: 23 total cpu time spent up to now is 7.7 secs Computing kpt #: 24 total cpu time spent up to now is 7.9 secs Computing kpt #: 25 total cpu time spent up to now is 8.1 secs Computing kpt #: 26 total cpu time spent up to now is 8.3 secs Computing kpt #: 27 total cpu time spent up to now is 8.5 secs Computing kpt #: 28 total cpu time spent up to now is 8.7 secs Computing kpt #: 29 total cpu time spent up to now is 8.9 secs Computing kpt #: 30 total cpu time spent up to now is 9.1 secs Computing kpt #: 31 total cpu time spent up to now is 9.4 secs Computing kpt #: 32 total cpu time spent up to now is 9.6 secs Computing kpt #: 33 total cpu time spent up to now is 9.9 secs Computing kpt #: 34 total cpu time spent up to now is 10.2 secs Computing kpt #: 35 total cpu time spent up to now is 10.5 secs Computing kpt #: 36 total cpu time spent up to now is 10.9 secs Computing kpt #: 37 total cpu time spent up to now is 11.2 secs Computing kpt #: 38 total cpu time spent up to now is 11.5 secs Computing kpt #: 39 total cpu time spent up to now is 11.7 secs Computing kpt #: 40 total cpu time spent up to now is 11.9 secs Computing kpt #: 41 total cpu time spent up to now is 12.1 secs Computing kpt #: 42 total cpu time spent up to now is 12.3 secs Computing kpt #: 43 total cpu time spent up to now is 12.5 secs Computing kpt #: 44 total cpu time spent up to now is 12.7 secs Computing kpt #: 45 total cpu time spent up to now is 12.9 secs Computing kpt #: 46 total cpu time spent up to now is 13.1 secs Computing kpt #: 47 total cpu time spent up to now is 13.2 secs Computing kpt #: 48 total cpu time spent up to now is 13.4 secs Computing kpt #: 49 total cpu time spent up to now is 13.6 secs Computing kpt #: 50 total cpu time spent up to now is 13.7 secs Computing kpt #: 51 total cpu time spent up to now is 13.9 secs Computing kpt #: 52 total cpu time spent up to now is 14.1 secs Computing kpt #: 53 total cpu time spent up to now is 14.3 secs Computing kpt #: 54 total cpu time spent up to now is 14.4 secs Computing kpt #: 55 total cpu time spent up to now is 14.6 secs Computing kpt #: 56 total cpu time spent up to now is 14.8 secs Computing kpt #: 57 total cpu time spent up to now is 15.0 secs Computing kpt #: 58 total cpu time spent up to now is 15.2 secs Computing kpt #: 59 total cpu time spent up to now is 15.3 secs Computing kpt #: 60 total cpu time spent up to now is 15.5 secs Computing kpt #: 61 total cpu time spent up to now is 15.7 secs Computing kpt #: 62 total cpu time spent up to now is 15.9 secs Computing kpt #: 63 total cpu time spent up to now is 16.1 secs Computing kpt #: 64 total cpu time spent up to now is 16.3 secs Computing kpt #: 65 total cpu time spent up to now is 16.5 secs Computing kpt #: 66 total cpu time spent up to now is 16.7 secs Computing kpt #: 67 total cpu time spent up to now is 16.9 secs Computing kpt #: 68 total cpu time spent up to now is 17.1 secs Computing kpt #: 69 total cpu time spent up to now is 17.3 secs Computing kpt #: 70 total cpu time spent up to now is 17.5 secs Computing kpt #: 71 total cpu time spent up to now is 17.7 secs Computing kpt #: 72 total cpu time spent up to now is 17.9 secs Computing kpt #: 73 total cpu time spent up to now is 18.1 secs Computing kpt #: 74 total cpu time spent up to now is 18.3 secs Computing kpt #: 75 total cpu time spent up to now is 18.4 secs Computing kpt #: 76 total cpu time spent up to now is 18.6 secs Computing kpt #: 77 total cpu time spent up to now is 18.8 secs Computing kpt #: 78 total cpu time spent up to now is 19.0 secs Computing kpt #: 79 total cpu time spent up to now is 19.2 secs Computing kpt #: 80 total cpu time spent up to now is 19.4 secs Computing kpt #: 81 total cpu time spent up to now is 19.6 secs Computing kpt #: 82 total cpu time spent up to now is 19.8 secs Computing kpt #: 83 total cpu time spent up to now is 20.0 secs Computing kpt #: 84 total cpu time spent up to now is 20.2 secs Computing kpt #: 85 total cpu time spent up to now is 20.4 secs Computing kpt #: 86 total cpu time spent up to now is 20.6 secs Computing kpt #: 87 total cpu time spent up to now is 20.8 secs Computing kpt #: 88 total cpu time spent up to now is 21.0 secs Computing kpt #: 89 total cpu time spent up to now is 21.2 secs Computing kpt #: 90 total cpu time spent up to now is 21.4 secs Computing kpt #: 91 total cpu time spent up to now is 21.6 secs Computing kpt #: 92 total cpu time spent up to now is 21.8 secs Computing kpt #: 93 total cpu time spent up to now is 22.0 secs Computing kpt #: 94 total cpu time spent up to now is 22.2 secs Computing kpt #: 95 total cpu time spent up to now is 22.4 secs Computing kpt #: 96 total cpu time spent up to now is 22.6 secs Computing kpt #: 97 total cpu time spent up to now is 22.8 secs Computing kpt #: 98 total cpu time spent up to now is 23.0 secs Computing kpt #: 99 total cpu time spent up to now is 23.2 secs Computing kpt #: 100 total cpu time spent up to now is 23.4 secs Computing kpt #: 101 total cpu time spent up to now is 23.6 secs Computing kpt #: 102 total cpu time spent up to now is 23.9 secs Computing kpt #: 103 total cpu time spent up to now is 24.1 secs Computing kpt #: 104 total cpu time spent up to now is 24.4 secs Computing kpt #: 105 total cpu time spent up to now is 24.6 secs Computing kpt #: 106 total cpu time spent up to now is 24.8 secs Computing kpt #: 107 total cpu time spent up to now is 25.1 secs Computing kpt #: 108 total cpu time spent up to now is 25.3 secs Computing kpt #: 109 total cpu time spent up to now is 25.6 secs Computing kpt #: 110 total cpu time spent up to now is 25.8 secs Computing kpt #: 111 total cpu time spent up to now is 26.0 secs Computing kpt #: 112 total cpu time spent up to now is 26.3 secs Computing kpt #: 113 total cpu time spent up to now is 26.5 secs Computing kpt #: 114 total cpu time spent up to now is 26.7 secs Computing kpt #: 115 total cpu time spent up to now is 27.0 secs Computing kpt #: 116 total cpu time spent up to now is 27.2 secs Computing kpt #: 117 total cpu time spent up to now is 27.4 secs Computing kpt #: 118 total cpu time spent up to now is 27.7 secs Computing kpt #: 119 total cpu time spent up to now is 27.9 secs Computing kpt #: 120 total cpu time spent up to now is 28.1 secs Computing kpt #: 121 total cpu time spent up to now is 28.3 secs Computing kpt #: 122 total cpu time spent up to now is 28.6 secs Computing kpt #: 123 total cpu time spent up to now is 28.8 secs Computing kpt #: 124 total cpu time spent up to now is 29.0 secs Computing kpt #: 125 total cpu time spent up to now is 29.3 secs Computing kpt #: 126 total cpu time spent up to now is 29.5 secs Computing kpt #: 127 total cpu time spent up to now is 29.7 secs Computing kpt #: 128 total cpu time spent up to now is 30.0 secs Computing kpt #: 129 total cpu time spent up to now is 30.2 secs Computing kpt #: 130 total cpu time spent up to now is 30.4 secs Computing kpt #: 131 total cpu time spent up to now is 30.7 secs Computing kpt #: 132 total cpu time spent up to now is 30.9 secs Computing kpt #: 133 total cpu time spent up to now is 31.1 secs Computing kpt #: 134 total cpu time spent up to now is 31.3 secs Computing kpt #: 135 total cpu time spent up to now is 31.5 secs Computing kpt #: 136 total cpu time spent up to now is 31.7 secs Computing kpt #: 137 total cpu time spent up to now is 31.9 secs Computing kpt #: 138 total cpu time spent up to now is 32.1 secs Computing kpt #: 139 total cpu time spent up to now is 32.3 secs Computing kpt #: 140 total cpu time spent up to now is 32.5 secs Computing kpt #: 141 total cpu time spent up to now is 32.8 secs Computing kpt #: 142 total cpu time spent up to now is 33.0 secs Computing kpt #: 143 total cpu time spent up to now is 33.2 secs Computing kpt #: 144 total cpu time spent up to now is 33.4 secs Computing kpt #: 145 total cpu time spent up to now is 33.7 secs Computing kpt #: 146 total cpu time spent up to now is 33.9 secs Computing kpt #: 147 total cpu time spent up to now is 34.1 secs Computing kpt #: 148 total cpu time spent up to now is 34.3 secs Computing kpt #: 149 total cpu time spent up to now is 34.6 secs Computing kpt #: 150 total cpu time spent up to now is 34.8 secs Computing kpt #: 151 total cpu time spent up to now is 35.0 secs Computing kpt #: 152 total cpu time spent up to now is 35.2 secs Computing kpt #: 153 total cpu time spent up to now is 35.4 secs Computing kpt #: 154 total cpu time spent up to now is 35.7 secs Computing kpt #: 155 total cpu time spent up to now is 35.9 secs Computing kpt #: 156 total cpu time spent up to now is 36.1 secs Computing kpt #: 157 total cpu time spent up to now is 36.3 secs Computing kpt #: 158 total cpu time spent up to now is 36.6 secs Computing kpt #: 159 total cpu time spent up to now is 36.8 secs Computing kpt #: 160 total cpu time spent up to now is 37.0 secs Computing kpt #: 161 total cpu time spent up to now is 37.2 secs Computing kpt #: 162 total cpu time spent up to now is 37.4 secs Computing kpt #: 163 total cpu time spent up to now is 37.6 secs Computing kpt #: 164 total cpu time spent up to now is 37.9 secs Computing kpt #: 165 total cpu time spent up to now is 38.1 secs Computing kpt #: 166 total cpu time spent up to now is 38.3 secs Computing kpt #: 167 total cpu time spent up to now is 38.5 secs Computing kpt #: 168 total cpu time spent up to now is 38.7 secs Computing kpt #: 169 total cpu time spent up to now is 38.9 secs Computing kpt #: 170 total cpu time spent up to now is 39.2 secs Computing kpt #: 171 total cpu time spent up to now is 39.4 secs Computing kpt #: 172 total cpu time spent up to now is 39.6 secs Computing kpt #: 173 total cpu time spent up to now is 39.8 secs Computing kpt #: 174 total cpu time spent up to now is 40.1 secs Computing kpt #: 175 total cpu time spent up to now is 40.3 secs Computing kpt #: 176 total cpu time spent up to now is 40.7 secs Computing kpt #: 177 total cpu time spent up to now is 40.9 secs Computing kpt #: 178 total cpu time spent up to now is 41.2 secs Computing kpt #: 179 total cpu time spent up to now is 41.4 secs Computing kpt #: 180 total cpu time spent up to now is 41.6 secs Computing kpt #: 181 total cpu time spent up to now is 41.9 secs Computing kpt #: 182 total cpu time spent up to now is 42.1 secs Computing kpt #: 183 total cpu time spent up to now is 42.3 secs Computing kpt #: 184 total cpu time spent up to now is 42.5 secs Computing kpt #: 185 total cpu time spent up to now is 42.8 secs Computing kpt #: 186 total cpu time spent up to now is 43.0 secs Computing kpt #: 187 total cpu time spent up to now is 43.2 secs Computing kpt #: 188 total cpu time spent up to now is 43.4 secs Computing kpt #: 189 total cpu time spent up to now is 43.7 secs Computing kpt #: 190 total cpu time spent up to now is 43.9 secs Computing kpt #: 191 total cpu time spent up to now is 44.1 secs Computing kpt #: 192 total cpu time spent up to now is 44.3 secs Computing kpt #: 193 total cpu time spent up to now is 44.6 secs Computing kpt #: 194 total cpu time spent up to now is 44.8 secs Computing kpt #: 195 total cpu time spent up to now is 45.1 secs Computing kpt #: 196 total cpu time spent up to now is 45.3 secs Computing kpt #: 197 total cpu time spent up to now is 45.5 secs Computing kpt #: 198 total cpu time spent up to now is 45.7 secs Computing kpt #: 199 total cpu time spent up to now is 46.0 secs Computing kpt #: 200 total cpu time spent up to now is 46.2 secs Computing kpt #: 201 total cpu time spent up to now is 46.4 secs Computing kpt #: 202 total cpu time spent up to now is 46.6 secs Computing kpt #: 203 total cpu time spent up to now is 46.8 secs Computing kpt #: 204 total cpu time spent up to now is 47.0 secs Computing kpt #: 205 total cpu time spent up to now is 47.2 secs Computing kpt #: 206 total cpu time spent up to now is 47.4 secs Computing kpt #: 207 total cpu time spent up to now is 47.5 secs Computing kpt #: 208 total cpu time spent up to now is 47.7 secs Computing kpt #: 209 total cpu time spent up to now is 47.9 secs Computing kpt #: 210 total cpu time spent up to now is 48.1 secs Computing kpt #: 211 total cpu time spent up to now is 48.3 secs Computing kpt #: 212 total cpu time spent up to now is 48.5 secs Computing kpt #: 213 total cpu time spent up to now is 48.7 secs Computing kpt #: 214 total cpu time spent up to now is 48.8 secs Computing kpt #: 215 total cpu time spent up to now is 49.0 secs Computing kpt #: 216 total cpu time spent up to now is 49.2 secs Computing kpt #: 217 total cpu time spent up to now is 49.4 secs Computing kpt #: 218 total cpu time spent up to now is 49.6 secs Computing kpt #: 219 total cpu time spent up to now is 49.7 secs Computing kpt #: 220 total cpu time spent up to now is 49.9 secs Computing kpt #: 221 total cpu time spent up to now is 50.1 secs Computing kpt #: 222 total cpu time spent up to now is 50.3 secs Computing kpt #: 223 total cpu time spent up to now is 50.5 secs Computing kpt #: 224 total cpu time spent up to now is 50.7 secs Computing kpt #: 225 total cpu time spent up to now is 50.9 secs Computing kpt #: 226 total cpu time spent up to now is 51.1 secs Computing kpt #: 227 total cpu time spent up to now is 51.3 secs Computing kpt #: 228 total cpu time spent up to now is 51.6 secs Computing kpt #: 229 total cpu time spent up to now is 51.8 secs Computing kpt #: 230 total cpu time spent up to now is 52.0 secs Computing kpt #: 231 total cpu time spent up to now is 52.2 secs Computing kpt #: 232 total cpu time spent up to now is 52.4 secs Computing kpt #: 233 total cpu time spent up to now is 52.6 secs Computing kpt #: 234 total cpu time spent up to now is 52.8 secs Computing kpt #: 235 total cpu time spent up to now is 53.0 secs Computing kpt #: 236 total cpu time spent up to now is 53.2 secs Computing kpt #: 237 total cpu time spent up to now is 53.4 secs Computing kpt #: 238 total cpu time spent up to now is 53.6 secs Computing kpt #: 239 total cpu time spent up to now is 53.9 secs Computing kpt #: 240 total cpu time spent up to now is 54.1 secs Computing kpt #: 241 total cpu time spent up to now is 54.3 secs Computing kpt #: 242 total cpu time spent up to now is 54.5 secs Computing kpt #: 243 total cpu time spent up to now is 54.7 secs Computing kpt #: 244 total cpu time spent up to now is 54.9 secs Computing kpt #: 245 total cpu time spent up to now is 55.0 secs Computing kpt #: 246 total cpu time spent up to now is 55.2 secs Computing kpt #: 247 total cpu time spent up to now is 55.4 secs Computing kpt #: 248 total cpu time spent up to now is 55.6 secs Computing kpt #: 249 total cpu time spent up to now is 55.7 secs Computing kpt #: 250 total cpu time spent up to now is 55.9 secs Computing kpt #: 251 total cpu time spent up to now is 56.1 secs Computing kpt #: 252 total cpu time spent up to now is 56.3 secs Computing kpt #: 253 total cpu time spent up to now is 56.4 secs Computing kpt #: 254 total cpu time spent up to now is 56.6 secs Computing kpt #: 255 total cpu time spent up to now is 56.8 secs Computing kpt #: 256 total cpu time spent up to now is 57.0 secs Computing kpt #: 257 total cpu time spent up to now is 57.2 secs Computing kpt #: 258 total cpu time spent up to now is 57.4 secs Computing kpt #: 259 total cpu time spent up to now is 57.7 secs Computing kpt #: 260 total cpu time spent up to now is 57.9 secs Computing kpt #: 261 total cpu time spent up to now is 58.1 secs Computing kpt #: 262 total cpu time spent up to now is 58.4 secs Computing kpt #: 263 total cpu time spent up to now is 58.6 secs Computing kpt #: 264 total cpu time spent up to now is 58.9 secs Computing kpt #: 265 total cpu time spent up to now is 59.1 secs Computing kpt #: 266 total cpu time spent up to now is 59.3 secs Computing kpt #: 267 total cpu time spent up to now is 59.5 secs Computing kpt #: 268 total cpu time spent up to now is 59.7 secs Computing kpt #: 269 total cpu time spent up to now is 60.0 secs Computing kpt #: 270 total cpu time spent up to now is 60.2 secs Computing kpt #: 271 total cpu time spent up to now is 60.4 secs Computing kpt #: 272 total cpu time spent up to now is 60.6 secs Computing kpt #: 273 total cpu time spent up to now is 60.8 secs Computing kpt #: 274 total cpu time spent up to now is 61.0 secs Computing kpt #: 275 total cpu time spent up to now is 61.2 secs Computing kpt #: 276 total cpu time spent up to now is 61.4 secs Computing kpt #: 277 total cpu time spent up to now is 61.6 secs Computing kpt #: 278 total cpu time spent up to now is 61.8 secs Computing kpt #: 279 total cpu time spent up to now is 62.0 secs Computing kpt #: 280 total cpu time spent up to now is 62.2 secs Computing kpt #: 281 total cpu time spent up to now is 62.4 secs Computing kpt #: 282 total cpu time spent up to now is 62.6 secs Computing kpt #: 283 total cpu time spent up to now is 62.8 secs Computing kpt #: 284 total cpu time spent up to now is 62.9 secs Computing kpt #: 285 total cpu time spent up to now is 63.1 secs Computing kpt #: 286 total cpu time spent up to now is 63.3 secs Computing kpt #: 287 total cpu time spent up to now is 63.5 secs Computing kpt #: 288 total cpu time spent up to now is 63.7 secs Computing kpt #: 289 total cpu time spent up to now is 63.8 secs Computing kpt #: 290 total cpu time spent up to now is 64.0 secs Computing kpt #: 291 total cpu time spent up to now is 64.2 secs Computing kpt #: 292 total cpu time spent up to now is 64.4 secs Computing kpt #: 293 total cpu time spent up to now is 64.6 secs Computing kpt #: 294 total cpu time spent up to now is 64.8 secs Computing kpt #: 295 total cpu time spent up to now is 65.0 secs Computing kpt #: 296 total cpu time spent up to now is 65.2 secs Computing kpt #: 297 total cpu time spent up to now is 65.5 secs Computing kpt #: 298 total cpu time spent up to now is 65.7 secs Computing kpt #: 299 total cpu time spent up to now is 66.0 secs Computing kpt #: 300 total cpu time spent up to now is 66.2 secs Computing kpt #: 301 total cpu time spent up to now is 66.5 secs Computing kpt #: 302 total cpu time spent up to now is 66.7 secs Computing kpt #: 303 total cpu time spent up to now is 66.9 secs Computing kpt #: 304 total cpu time spent up to now is 67.2 secs Computing kpt #: 305 total cpu time spent up to now is 67.4 secs Computing kpt #: 306 total cpu time spent up to now is 67.6 secs Computing kpt #: 307 total cpu time spent up to now is 67.8 secs Computing kpt #: 308 total cpu time spent up to now is 68.1 secs Computing kpt #: 309 total cpu time spent up to now is 68.2 secs Computing kpt #: 310 total cpu time spent up to now is 68.4 secs Computing kpt #: 311 total cpu time spent up to now is 68.6 secs Computing kpt #: 312 total cpu time spent up to now is 68.8 secs Computing kpt #: 313 total cpu time spent up to now is 69.0 secs Computing kpt #: 314 total cpu time spent up to now is 69.2 secs Computing kpt #: 315 total cpu time spent up to now is 69.4 secs Computing kpt #: 316 total cpu time spent up to now is 69.5 secs Computing kpt #: 317 total cpu time spent up to now is 69.8 secs Computing kpt #: 318 total cpu time spent up to now is 70.0 secs Computing kpt #: 319 total cpu time spent up to now is 70.2 secs Computing kpt #: 320 total cpu time spent up to now is 70.4 secs Computing kpt #: 321 total cpu time spent up to now is 70.6 secs Computing kpt #: 322 total cpu time spent up to now is 70.9 secs Computing kpt #: 323 total cpu time spent up to now is 71.1 secs Computing kpt #: 324 total cpu time spent up to now is 71.4 secs Computing kpt #: 325 total cpu time spent up to now is 71.6 secs Computing kpt #: 326 total cpu time spent up to now is 71.9 secs Computing kpt #: 327 total cpu time spent up to now is 72.1 secs Computing kpt #: 328 total cpu time spent up to now is 72.4 secs Computing kpt #: 329 total cpu time spent up to now is 72.6 secs Computing kpt #: 330 total cpu time spent up to now is 72.8 secs Computing kpt #: 331 total cpu time spent up to now is 73.0 secs Computing kpt #: 332 total cpu time spent up to now is 73.2 secs Computing kpt #: 333 total cpu time spent up to now is 73.4 secs Computing kpt #: 334 total cpu time spent up to now is 73.6 secs Computing kpt #: 335 total cpu time spent up to now is 73.8 secs Computing kpt #: 336 total cpu time spent up to now is 74.0 secs Computing kpt #: 337 total cpu time spent up to now is 74.2 secs Computing kpt #: 338 total cpu time spent up to now is 74.3 secs Computing kpt #: 339 total cpu time spent up to now is 74.5 secs Computing kpt #: 340 total cpu time spent up to now is 74.7 secs Computing kpt #: 341 total cpu time spent up to now is 74.9 secs Computing kpt #: 342 total cpu time spent up to now is 75.1 secs Computing kpt #: 343 total cpu time spent up to now is 75.3 secs Computing kpt #: 344 total cpu time spent up to now is 75.5 secs Computing kpt #: 345 total cpu time spent up to now is 75.7 secs Computing kpt #: 346 total cpu time spent up to now is 75.9 secs Computing kpt #: 347 total cpu time spent up to now is 76.1 secs Computing kpt #: 348 total cpu time spent up to now is 76.3 secs Computing kpt #: 349 total cpu time spent up to now is 76.5 secs Computing kpt #: 350 total cpu time spent up to now is 76.6 secs Computing kpt #: 351 total cpu time spent up to now is 76.8 secs Computing kpt #: 352 total cpu time spent up to now is 77.0 secs Computing kpt #: 353 total cpu time spent up to now is 77.2 secs Computing kpt #: 354 total cpu time spent up to now is 77.4 secs Computing kpt #: 355 total cpu time spent up to now is 77.6 secs Computing kpt #: 356 total cpu time spent up to now is 77.7 secs Computing kpt #: 357 total cpu time spent up to now is 77.9 secs Computing kpt #: 358 total cpu time spent up to now is 78.1 secs Computing kpt #: 359 total cpu time spent up to now is 78.2 secs Computing kpt #: 360 total cpu time spent up to now is 78.4 secs Computing kpt #: 361 total cpu time spent up to now is 78.6 secs Computing kpt #: 362 total cpu time spent up to now is 78.8 secs Computing kpt #: 363 total cpu time spent up to now is 78.9 secs Computing kpt #: 364 total cpu time spent up to now is 79.1 secs ethr = 4.17E-08, avg # of iterations = 21.3 total cpu time spent up to now is 79.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3489 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2920 -38.2920 -38.2879 -38.2879 -11.9116 -11.9116 -11.0888 -11.0888 -1.2226 -1.2226 1.1497 1.1497 1.2326 1.2326 1.5752 1.5752 1.6773 1.6773 1.9145 1.9145 7.4401 7.4401 8.9544 8.9544 12.0705 12.0705 12.0847 12.0847 k = 0.0100 0.0058-0.0000 ( 3501 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2921 -38.2921 -38.2880 -38.2880 -11.9110 -11.9110 -11.0886 -11.0886 -1.2219 -1.2219 1.1476 1.1476 1.2303 1.2303 1.5737 1.5737 1.6755 1.6755 1.9144 1.9144 7.4444 7.4444 8.9583 8.9583 12.0643 12.0643 12.0829 12.0829 k = 0.0200 0.0115-0.0000 ( 3505 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9094 -11.9094 -11.0880 -11.0880 -1.2198 -1.2198 1.1412 1.1412 1.2238 1.2238 1.5689 1.5689 1.6706 1.6706 1.9143 1.9143 7.4572 7.4572 8.9701 8.9701 12.0382 12.0382 12.0869 12.0869 k = 0.0300 0.0173-0.0000 ( 3515 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9066 -11.9066 -11.0869 -11.0869 -1.2163 -1.2163 1.1298 1.1298 1.2138 1.2138 1.5602 1.5602 1.6632 1.6632 1.9140 1.9140 7.4785 7.4785 8.9895 8.9895 11.9946 11.9946 12.0967 12.0967 k = 0.0400 0.0231-0.0000 ( 3521 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.9028 -11.9028 -11.0853 -11.0853 -1.2115 -1.2115 1.1128 1.1128 1.2014 1.2014 1.5465 1.5465 1.6545 1.6545 1.9136 1.9136 7.5079 7.5079 9.0165 9.0165 11.9386 11.9386 12.1109 12.1109 k = 0.0500 0.0289-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.8978 -11.8978 -11.0834 -11.0834 -1.2053 -1.2053 1.0893 1.0893 1.1875 1.1875 1.5268 1.5268 1.6459 1.6459 1.9128 1.9128 7.5451 7.5451 9.0507 9.0507 11.8736 11.8736 12.1291 12.1291 k = 0.0600 0.0346-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.8918 -11.8918 -11.0810 -11.0810 -1.1978 -1.1978 1.0591 1.0591 1.1730 1.1730 1.5007 1.5007 1.6380 1.6380 1.9117 1.9117 7.5898 7.5898 9.0919 9.0919 11.8024 11.8024 12.1512 12.1512 k = 0.0700 0.0404-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2882 -38.2882 -11.8847 -11.8847 -11.0783 -11.0783 -1.1890 -1.1890 1.0224 1.0224 1.1581 1.1581 1.4683 1.4683 1.6309 1.6309 1.9101 1.9101 7.6415 7.6415 9.1396 9.1396 11.7269 11.7269 12.1768 12.1768 k = 0.0800 0.0462-0.0000 ( 3515 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2882 -38.2882 -11.8766 -11.8766 -11.0751 -11.0751 -1.1790 -1.1790 0.9796 0.9796 1.1425 1.1425 1.4304 1.4304 1.6246 1.6246 1.9080 1.9080 7.6996 7.6996 9.1933 9.1933 11.6489 11.6489 12.2057 12.2057 k = 0.0900 0.0520-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2883 -38.2883 -11.8675 -11.8675 -11.0716 -11.0716 -1.1677 -1.1677 0.9315 0.9315 1.1263 1.1263 1.3876 1.3876 1.6186 1.6186 1.9051 1.9051 7.7636 7.7636 9.2524 9.2524 11.5697 11.5697 12.2375 12.2375 k = 0.1000 0.0577-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2921 -38.2921 -38.2883 -38.2883 -11.8573 -11.8573 -11.0678 -11.0678 -1.1553 -1.1553 0.8785 0.8785 1.1093 1.1093 1.3408 1.3408 1.6127 1.6127 1.9014 1.9014 7.8328 7.8328 9.3161 9.3161 11.4906 11.4906 12.2718 12.2718 k = 0.1100 0.0635-0.0000 ( 3521 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2884 -38.2884 -11.8462 -11.8462 -11.0636 -11.0636 -1.1417 -1.1417 0.8213 0.8213 1.0913 1.0913 1.2907 1.2907 1.6067 1.6067 1.8969 1.8969 7.9067 7.9067 9.3836 9.3836 11.4125 11.4125 12.3082 12.3082 k = 0.1200 0.0693-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2885 -38.2885 -11.8341 -11.8341 -11.0591 -11.0591 -1.1271 -1.1271 0.7603 0.7603 1.0724 1.0724 1.2381 1.2381 1.6005 1.6005 1.8915 1.8915 7.9846 7.9846 9.4538 9.4538 11.3368 11.3368 12.3461 12.3461 k = 0.1300 0.0751-0.0000 ( 3521 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2922 -38.2922 -38.2886 -38.2886 -11.8210 -11.8210 -11.0543 -11.0543 -1.1116 -1.1116 0.6959 0.6959 1.0521 1.0521 1.1837 1.1837 1.5939 1.5939 1.8851 1.8851 8.0658 8.0658 9.5254 9.5254 11.2646 11.2646 12.3848 12.3848 k = 0.1400 0.0808-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2922 -38.2922 -38.2886 -38.2886 -11.8071 -11.8071 -11.0493 -11.0493 -1.0952 -1.0952 0.6287 0.6287 1.0301 1.0301 1.1286 1.1286 1.5870 1.5870 1.8778 1.8778 8.1496 8.1496 9.5969 9.5969 11.1974 11.1974 12.4235 12.4235 k = 0.1500 0.0866-0.0000 ( 3521 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2887 -38.2887 -11.7923 -11.7923 -11.0440 -11.0440 -1.0780 -1.0780 0.5591 0.5591 1.0047 1.0047 1.0751 1.0751 1.5796 1.5796 1.8694 1.8694 8.2354 8.2354 9.6661 9.6661 11.1369 11.1369 12.3601 12.3601 k = 0.1600 0.0924-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2888 -38.2888 -11.7767 -11.7767 -11.0386 -11.0386 -1.0602 -1.0602 0.4874 0.4874 0.9714 0.9714 1.0282 1.0282 1.5718 1.5718 1.8600 1.8600 8.3222 8.3222 9.7309 9.7309 11.0850 11.0850 12.2865 12.2865 k = 0.1700 0.0981-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2889 -38.2889 -11.7603 -11.7603 -11.0330 -11.0330 -1.0420 -1.0420 0.4143 0.4143 0.9255 0.9255 0.9930 0.9930 1.5635 1.5635 1.8495 1.8495 8.4094 8.4094 9.7885 9.7885 11.0440 11.0440 12.2152 12.2152 k = 0.1800 0.1039-0.0000 ( 3529 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2923 -38.2923 -38.2890 -38.2890 -11.7431 -11.7431 -11.0273 -11.0273 -1.0234 -1.0234 0.3400 0.3400 0.8714 0.8714 0.9657 0.9657 1.5549 1.5549 1.8380 1.8380 8.4961 8.4961 9.8359 9.8359 11.0157 11.0157 12.1473 12.1473 k = 0.1900 0.1097-0.0000 ( 3533 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2891 -38.2891 -11.7252 -11.7252 -11.0215 -11.0215 -1.0048 -1.0048 0.2651 0.2651 0.8144 0.8144 0.9414 0.9414 1.5458 1.5458 1.8255 1.8255 8.5813 8.5813 9.8707 9.8707 11.0017 11.0017 12.0843 12.0843 k = 0.2000 0.1155-0.0000 ( 3529 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2892 -38.2892 -11.7067 -11.7067 -11.0156 -11.0156 -0.9863 -0.9863 0.1900 0.1900 0.7568 0.7568 0.9182 0.9182 1.5364 1.5364 1.8119 1.8119 8.6642 8.6642 9.8916 9.8916 11.0018 11.0018 12.0280 12.0280 k = 0.2100 0.1212-0.0000 ( 3523 PWs) bands (ev): -71.6367 -71.6367 -38.5792 -38.5792 -38.2924 -38.2924 -38.2893 -38.2893 -11.6875 -11.6875 -11.0097 -11.0097 -0.9683 -0.9683 0.1152 0.1152 0.6998 0.6998 0.8955 0.8955 1.5267 1.5267 1.7973 1.7973 8.7436 8.7436 9.8987 9.8987 11.0136 11.0136 11.9808 11.9808 k = 0.2200 0.1270-0.0000 ( 3517 PWs) bands (ev): -71.6366 -71.6366 -38.5792 -38.5792 -38.2925 -38.2925 -38.2894 -38.2894 -11.6678 -11.6678 -11.0039 -11.0039 -0.9512 -0.9512 0.0412 0.0412 0.6439 0.6439 0.8731 0.8731 1.5167 1.5167 1.7817 1.7817 8.8182 8.8182 9.8940 9.8940 11.0323 11.0323 11.9459 11.9459 k = 0.2300 0.1328-0.0000 ( 3513 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2895 -38.2895 -11.6476 -11.6476 -10.9981 -10.9981 -0.9354 -0.9354 -0.0315 -0.0315 0.5897 0.5897 0.8509 0.8509 1.5064 1.5064 1.7650 1.7650 8.8868 8.8868 9.8806 9.8806 11.0514 11.0514 11.9272 11.9272 k = 0.2400 0.1386-0.0000 ( 3517 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2896 -38.2896 -11.6269 -11.6269 -10.9924 -10.9924 -0.9214 -0.9214 -0.1022 -0.1022 0.5376 0.5376 0.8291 0.8291 1.4959 1.4959 1.7474 1.7474 8.9478 8.9478 9.8619 9.8619 11.0643 11.0643 11.9282 11.9282 k = 0.2500 0.1443-0.0000 ( 3525 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2926 -38.2926 -38.2897 -38.2897 -11.6058 -11.6058 -10.9869 -10.9869 -0.9101 -0.9101 -0.1703 -0.1703 0.4881 0.4881 0.8075 0.8075 1.4853 1.4853 1.7287 1.7287 8.9995 8.9995 9.8417 9.8417 11.0658 11.0658 11.9509 11.9509 k = 0.2600 0.1501-0.0000 ( 3527 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2927 -38.2927 -38.2898 -38.2898 -11.5844 -11.5844 -10.9815 -10.9815 -0.9021 -0.9021 -0.2351 -0.2351 0.4416 0.4416 0.7863 0.7863 1.4745 1.4745 1.7091 1.7091 9.0403 9.0403 9.8229 9.8229 11.0539 11.0539 11.9948 11.9948 k = 0.2700 0.1559-0.0000 ( 3525 PWs) bands (ev): -71.6366 -71.6366 -38.5796 -38.5796 -38.2927 -38.2927 -38.2899 -38.2899 -11.5627 -11.5627 -10.9764 -10.9764 -0.8985 -0.8985 -0.2957 -0.2957 0.3987 0.3987 0.7655 0.7655 1.4636 1.4636 1.6886 1.6886 9.0691 9.0691 9.8083 9.8083 11.0295 11.0295 12.0565 12.0565 k = 0.2800 0.1617-0.0000 ( 3525 PWs) bands (ev): -71.6366 -71.6366 -38.5796 -38.5796 -38.2928 -38.2928 -38.2900 -38.2900 -11.5408 -11.5408 -10.9716 -10.9716 -0.9001 -0.9001 -0.3512 -0.3512 0.3596 0.3596 0.7452 0.7452 1.4527 1.4527 1.6672 1.6672 9.0850 9.0850 9.7991 9.7991 10.9950 10.9950 12.1310 12.1310 k = 0.2900 0.1674-0.0000 ( 3526 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2928 -38.2928 -38.2901 -38.2901 -11.5187 -11.5187 -10.9671 -10.9671 -0.9081 -0.9081 -0.4009 -0.4009 0.3251 0.3251 0.7254 0.7254 1.4418 1.4418 1.6450 1.6450 9.0884 9.0884 9.7958 9.7958 10.9531 10.9531 12.2128 12.2128 k = 0.3000 0.1732-0.0000 ( 3530 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2929 -38.2929 -38.2901 -38.2901 -11.4966 -11.4966 -10.9630 -10.9630 -0.9230 -0.9230 -0.4442 -0.4442 0.2953 0.2953 0.7062 0.7062 1.4309 1.4309 1.6220 1.6220 9.0807 9.0807 9.7976 9.7976 10.9063 10.9063 12.2953 12.2953 k = 0.3100 0.1790-0.0000 ( 3528 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2929 -38.2929 -38.2902 -38.2902 -11.4745 -11.4745 -10.9592 -10.9592 -0.9450 -0.9450 -0.4812 -0.4812 0.2708 0.2708 0.6876 0.6876 1.4201 1.4201 1.5983 1.5983 9.0638 9.0638 9.8032 9.8032 10.8565 10.8565 12.3712 12.3712 k = 0.3200 0.1848-0.0000 ( 3520 PWs) bands (ev): -71.6366 -71.6366 -38.5799 -38.5799 -38.2930 -38.2930 -38.2903 -38.2903 -11.4524 -11.4524 -10.9558 -10.9558 -0.9734 -0.9734 -0.5125 -0.5125 0.2518 0.2518 0.6697 0.6697 1.4093 1.4093 1.5741 1.5741 9.0400 9.0400 9.8110 9.8110 10.8051 10.8051 12.4340 12.4340 k = 0.3300 0.1905-0.0000 ( 3520 PWs) bands (ev): -71.6366 -71.6366 -38.5799 -38.5799 -38.2930 -38.2930 -38.2903 -38.2903 -11.4305 -11.4305 -10.9530 -10.9530 -1.0070 -1.0070 -0.5393 -0.5393 0.2383 0.2383 0.6525 0.6525 1.3985 1.3985 1.5493 1.5493 9.0113 9.0113 9.8195 9.8195 10.7531 10.7531 12.4850 12.4850 k = 0.3400 0.1963-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2931 -38.2931 -38.2904 -38.2904 -11.4089 -11.4089 -10.9506 -10.9506 -1.0443 -1.0443 -0.5629 -0.5629 0.2304 0.2304 0.6361 0.6361 1.3878 1.3878 1.5243 1.5243 8.9796 8.9796 9.8276 9.8276 10.7014 10.7014 12.5309 12.5309 k = 0.3500 0.2021-0.0000 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2931 -38.2931 -38.2904 -38.2904 -11.3875 -11.3875 -10.9487 -10.9487 -1.0839 -1.0839 -0.5844 -0.5844 0.2277 0.2277 0.6205 0.6205 1.3769 1.3769 1.4992 1.4992 8.9462 8.9462 9.8347 9.8347 10.6505 10.6505 12.5578 12.5578 k = 0.3600 0.2078-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2932 -38.2932 -38.2905 -38.2905 -11.3666 -11.3666 -10.9473 -10.9473 -1.1244 -1.1244 -0.6046 -0.6046 0.2299 0.2299 0.6058 0.6058 1.3658 1.3658 1.4744 1.4744 8.9121 8.9121 9.8404 9.8404 10.6011 10.6011 12.5438 12.5438 k = 0.3700 0.2136-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2932 -38.2932 -38.2905 -38.2905 -11.3462 -11.3462 -10.9465 -10.9465 -1.1648 -1.1648 -0.6240 -0.6240 0.2365 0.2365 0.5920 0.5920 1.3542 1.3542 1.4503 1.4503 8.8784 8.8784 9.8447 9.8447 10.5535 10.5535 12.5292 12.5292 k = 0.3800 0.2194-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2933 -38.2933 -38.2906 -38.2906 -11.3263 -11.3263 -10.9462 -10.9462 -1.2042 -1.2042 -0.6429 -0.6429 0.2468 0.2468 0.5791 0.5791 1.3415 1.3415 1.4275 1.4275 8.8455 8.8455 9.8476 9.8476 10.5081 10.5081 12.5151 12.5151 k = 0.3900 0.2252-0.0000 ( 3520 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2934 -38.2934 -38.2906 -38.2906 -11.3072 -11.3072 -10.9464 -10.9464 -1.2420 -1.2420 -0.6612 -0.6612 0.2602 0.2602 0.5673 0.5673 1.3273 1.3273 1.4069 1.4069 8.8141 8.8141 9.8494 9.8494 10.4651 10.4651 12.5016 12.5016 k = 0.4000 0.2309-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2934 -38.2934 -38.2906 -38.2906 -11.2889 -11.2889 -10.9471 -10.9471 -1.2776 -1.2776 -0.6788 -0.6788 0.2758 0.2758 0.5565 0.5565 1.3112 1.3112 1.3892 1.3892 8.7844 8.7844 9.8502 9.8502 10.4248 10.4248 12.4890 12.4890 k = 0.4100 0.2367-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2934 -38.2934 -38.2907 -38.2907 -11.2715 -11.2715 -10.9483 -10.9483 -1.3107 -1.3107 -0.6955 -0.6955 0.2931 0.2931 0.5469 0.5469 1.2929 1.2929 1.3747 1.3747 8.7569 8.7569 9.8503 9.8503 10.3875 10.3875 12.4772 12.4772 k = 0.4200 0.2425-0.0000 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2935 -38.2935 -38.2907 -38.2907 -11.2553 -11.2553 -10.9498 -10.9498 -1.3409 -1.3409 -0.7111 -0.7111 0.3112 0.3112 0.5383 0.5383 1.2732 1.2732 1.3631 1.3631 8.7318 8.7318 9.8499 9.8499 10.3535 10.3535 12.4664 12.4664 k = 0.4300 0.2483-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2935 -38.2935 -38.2907 -38.2907 -11.2402 -11.2402 -10.9517 -10.9517 -1.3681 -1.3681 -0.7255 -0.7255 0.3294 0.3294 0.5310 0.5310 1.2530 1.2530 1.3539 1.3539 8.7092 8.7092 9.8492 9.8492 10.3228 10.3228 12.4567 12.4567 k = 0.4400 0.2540-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2935 -38.2935 -38.2907 -38.2907 -11.2266 -11.2266 -10.9538 -10.9538 -1.3920 -1.3920 -0.7383 -0.7383 0.3469 0.3469 0.5249 0.5249 1.2332 1.2332 1.3467 1.3467 8.6893 8.6893 9.8484 9.8484 10.2957 10.2957 12.4481 12.4481 k = 0.4500 0.2598-0.0000 ( 3526 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.2146 -11.2146 -10.9560 -10.9560 -1.4125 -1.4125 -0.7495 -0.7495 0.3631 0.3631 0.5201 0.5201 1.2148 1.2148 1.3409 1.3409 8.6723 8.6723 9.8475 9.8475 10.2723 10.2723 12.4408 12.4408 k = 0.4600 0.2656-0.0000 ( 3528 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.2043 -11.2043 -10.9581 -10.9581 -1.4293 -1.4293 -0.7589 -0.7589 0.3771 0.3771 0.5166 0.5166 1.1984 1.1984 1.3365 1.3365 8.6582 8.6582 9.8468 9.8468 10.2529 10.2529 12.4347 12.4347 k = 0.4700 0.2714-0.0000 ( 3534 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1961 -11.1961 -10.9600 -10.9600 -1.4426 -1.4426 -0.7662 -0.7662 0.3886 0.3886 0.5142 0.5142 1.1848 1.1848 1.3331 1.3331 8.6472 8.6472 9.8463 9.8463 10.2377 10.2377 12.4299 12.4299 k = 0.4800 0.2771-0.0000 ( 3538 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1900 -11.1900 -10.9615 -10.9615 -1.4521 -1.4521 -0.7716 -0.7716 0.3970 0.3970 0.5128 0.5128 1.1747 1.1747 1.3307 1.3307 8.6393 8.6393 9.8458 9.8458 10.2266 10.2266 12.4265 12.4265 k = 0.4900 0.2829-0.0000 ( 3540 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1863 -11.1863 -10.9624 -10.9624 -1.4578 -1.4578 -0.7748 -0.7748 0.4020 0.4020 0.5122 0.5122 1.1683 1.1683 1.3293 1.3293 8.6345 8.6345 9.8456 9.8456 10.2200 10.2200 12.4244 12.4244 k = 0.5000 0.2887-0.0000 ( 3538 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1850 -11.1850 -10.9627 -10.9627 -1.4597 -1.4597 -0.7759 -0.7759 0.4037 0.4037 0.5120 0.5120 1.1662 1.1662 1.3289 1.3289 8.6330 8.6330 9.8455 9.8455 10.2177 10.2177 12.4238 12.4238 k = 0.5000 0.2887-0.0000 ( 3538 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1850 -11.1850 -10.9627 -10.9627 -1.4597 -1.4597 -0.7759 -0.7759 0.4037 0.4037 0.5120 0.5120 1.1662 1.1662 1.3289 1.3289 8.6330 8.6330 9.8455 9.8455 10.2177 10.2177 12.4238 12.4238 k = 0.4943 0.2986-0.0000 ( 3536 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1848 -11.1848 -10.9627 -10.9627 -1.4590 -1.4590 -0.7752 -0.7752 0.4037 0.4037 0.5094 0.5094 1.1663 1.1663 1.3267 1.3267 8.6371 8.6371 9.8501 9.8501 10.2181 10.2181 12.4219 12.4219 k = 0.4885 0.3086-0.0000 ( 3528 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1840 -11.1840 -10.9627 -10.9627 -1.4568 -1.4568 -0.7732 -0.7732 0.4035 0.4035 0.5019 0.5019 1.1664 1.1664 1.3203 1.3203 8.6494 8.6494 9.8636 9.8636 10.2194 10.2194 12.4165 12.4165 k = 0.4828 0.3185-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2908 -38.2908 -11.1826 -11.1826 -10.9625 -10.9625 -1.4532 -1.4532 -0.7698 -0.7698 0.4026 0.4026 0.4901 0.4901 1.1665 1.1665 1.3098 1.3098 8.6697 8.6697 9.8861 9.8861 10.2216 10.2216 12.4076 12.4076 k = 0.4770 0.3285-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2908 -38.2908 -11.1807 -11.1807 -10.9624 -10.9624 -1.4482 -1.4482 -0.7651 -0.7651 0.3996 0.3996 0.4757 0.4757 1.1662 1.1662 1.2956 1.2956 8.6976 8.6976 9.9172 9.9172 10.2250 10.2250 12.3953 12.3953 k = 0.4713 0.3384-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2909 -38.2909 -11.1783 -11.1783 -10.9622 -10.9622 -1.4418 -1.4418 -0.7590 -0.7590 0.3916 0.3916 0.4619 0.4619 1.1650 1.1650 1.2781 1.2781 8.7325 8.7325 9.9568 9.9568 10.2298 10.2298 12.3802 12.3802 k = 0.4655 0.3484-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2909 -38.2909 -11.1754 -11.1754 -10.9621 -10.9621 -1.4339 -1.4339 -0.7517 -0.7517 0.3747 0.3747 0.4529 0.4529 1.1620 1.1620 1.2584 1.2584 8.7738 8.7738 10.0045 10.0045 10.2365 10.2365 12.3626 12.3626 k = 0.4598 0.3584-0.0000 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2909 -38.2909 -11.1719 -11.1719 -10.9619 -10.9619 -1.4248 -1.4248 -0.7431 -0.7431 0.3484 0.3484 0.4498 0.4498 1.1558 1.1558 1.2382 1.2382 8.8204 8.8204 10.0599 10.0599 10.2455 10.2455 12.3429 12.3429 k = 0.4540 0.3683-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2936 -38.2936 -38.2910 -38.2910 -11.1680 -11.1680 -10.9617 -10.9617 -1.4143 -1.4143 -0.7332 -0.7332 0.3148 0.3148 0.4507 0.4507 1.1438 1.1438 1.2200 1.2200 8.8714 8.8714 10.1226 10.1226 10.2577 10.2577 12.3217 12.3217 k = 0.4483 0.3783-0.0000 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2910 -38.2910 -11.1636 -11.1636 -10.9616 -10.9616 -1.4026 -1.4026 -0.7221 -0.7221 0.2763 0.2763 0.4538 0.4538 1.1241 1.1241 1.2063 1.2063 8.9255 8.9255 10.1920 10.1920 10.2737 10.2737 12.2993 12.2993 k = 0.4425 0.3882-0.0000 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.1587 -11.1587 -10.9616 -10.9616 -1.3896 -1.3896 -0.7099 -0.7099 0.2340 0.2340 0.4579 0.4579 1.0972 1.0972 1.1969 1.1969 8.9812 8.9812 10.2673 10.2673 10.2948 10.2948 12.2761 12.2761 k = 0.4368 0.3982-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2911 -38.2911 -11.1534 -11.1534 -10.9616 -10.9616 -1.3756 -1.3756 -0.6966 -0.6966 0.1890 0.1890 0.4625 0.4625 1.0655 1.0655 1.1899 1.1899 9.0368 9.0368 10.3206 10.3206 10.3493 10.3493 12.2523 12.2523 k = 0.4310 0.4081-0.0000 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2934 -38.2934 -38.2912 -38.2912 -11.1477 -11.1477 -10.9618 -10.9618 -1.3604 -1.3604 -0.6823 -0.6823 0.1420 0.1420 0.4669 0.4669 1.0312 1.0312 1.1837 1.1837 9.0908 9.0908 10.3546 10.3546 10.4349 10.4349 12.2283 12.2283 k = 0.4253 0.4181-0.0000 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2934 -38.2934 -38.2913 -38.2913 -11.1416 -11.1416 -10.9621 -10.9621 -1.3443 -1.3443 -0.6670 -0.6670 0.0936 0.0936 0.4707 0.4707 0.9960 0.9960 1.1775 1.1775 9.1414 9.1414 10.3964 10.3964 10.5248 10.5248 12.2042 12.2042 k = 0.4195 0.4280-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2934 -38.2934 -38.2913 -38.2913 -11.1351 -11.1351 -10.9626 -10.9626 -1.3273 -1.3273 -0.6509 -0.6509 0.0443 0.0443 0.4732 0.4732 0.9612 0.9612 1.1708 1.1708 9.1873 9.1873 10.4472 10.4472 10.6179 10.6179 12.1799 12.1799 k = 0.4138 0.4380-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2933 -38.2933 -38.2914 -38.2914 -11.1283 -11.1283 -10.9634 -10.9634 -1.3096 -1.3096 -0.6340 -0.6340 -0.0054 -0.0054 0.4737 0.4737 0.9282 0.9282 1.1633 1.1633 9.2272 9.2272 10.5072 10.5072 10.7132 10.7132 12.1554 12.1554 k = 0.4080 0.4479-0.0000 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2933 -38.2933 -38.2915 -38.2915 -11.1212 -11.1212 -10.9643 -10.9643 -1.2913 -1.2913 -0.6165 -0.6165 -0.0548 -0.0548 0.4714 0.4714 0.8983 0.8983 1.1549 1.1549 9.2607 9.2607 10.5765 10.5765 10.8097 10.8097 12.1306 12.1306 k = 0.4023 0.4579-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2915 -38.2915 -11.1138 -11.1138 -10.9656 -10.9656 -1.2725 -1.2725 -0.5986 -0.5986 -0.1036 -0.1036 0.4653 0.4653 0.8728 0.8728 1.1455 1.1455 9.2876 9.2876 10.6543 10.6543 10.9064 10.9064 12.1050 12.1050 k = 0.3966 0.4679-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2916 -38.2916 -11.1062 -11.1062 -10.9672 -10.9672 -1.2535 -1.2535 -0.5804 -0.5804 -0.1511 -0.1511 0.4549 0.4549 0.8530 0.8530 1.1351 1.1351 9.3081 9.3081 10.7396 10.7396 11.0020 11.0020 12.0781 12.0781 k = 0.3908 0.4778-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2917 -38.2917 -11.0983 -11.0983 -10.9691 -10.9691 -1.2346 -1.2346 -0.5622 -0.5622 -0.1969 -0.1969 0.4399 0.4399 0.8394 0.8394 1.1235 1.1235 9.3230 9.3230 10.8306 10.8306 11.0953 11.0953 12.0497 12.0497 k = 0.3851 0.4878-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2931 -38.2931 -38.2918 -38.2918 -11.0903 -11.0903 -10.9714 -10.9714 -1.2159 -1.2159 -0.5443 -0.5443 -0.2403 -0.2403 0.4207 0.4207 0.8323 0.8323 1.1109 1.1109 9.3330 9.3330 10.9255 10.9255 11.1850 11.1850 12.0190 12.0190 k = 0.3793 0.4977-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2931 -38.2931 -38.2918 -38.2918 -11.0821 -11.0821 -10.9742 -10.9742 -1.1979 -1.1979 -0.5270 -0.5270 -0.2808 -0.2808 0.3984 0.3984 0.8311 0.8311 1.0971 1.0971 9.3390 9.3390 11.0222 11.0222 11.2698 11.2698 11.9858 11.9858 k = 0.3736 0.5077-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2930 -38.2930 -38.2919 -38.2919 -11.0739 -11.0739 -10.9774 -10.9774 -1.1808 -1.1808 -0.5107 -0.5107 -0.3176 -0.3176 0.3741 0.3741 0.8351 0.8351 1.0822 1.0822 9.3419 9.3419 11.1185 11.1185 11.3482 11.3482 11.9498 11.9498 k = 0.3678 0.5176-0.0000 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2930 -38.2930 -38.2919 -38.2919 -11.0655 -11.0655 -10.9812 -10.9812 -1.1651 -1.1651 -0.4961 -0.4961 -0.3501 -0.3501 0.3495 0.3495 0.8435 0.8435 1.0662 1.0662 9.3426 9.3426 11.2121 11.2121 11.4192 11.4192 11.9110 11.9110 k = 0.3621 0.5276-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0571 -11.0571 -10.9855 -10.9855 -1.1512 -1.1512 -0.4838 -0.4838 -0.3774 -0.3774 0.3260 0.3260 0.8553 0.8553 1.0491 1.0491 9.3417 9.3417 11.3010 11.3010 11.4817 11.4817 11.8693 11.8693 k = 0.3563 0.5375-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2921 -38.2921 -11.0488 -11.0488 -10.9903 -10.9903 -1.1395 -1.1395 -0.4749 -0.4749 -0.3984 -0.3984 0.3048 0.3048 0.8699 0.8699 1.0310 1.0310 9.3399 9.3399 11.3830 11.3830 11.5350 11.5350 11.8254 11.8254 k = 0.3506 0.5475-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2921 -38.2921 -11.0405 -11.0405 -10.9958 -10.9958 -1.1303 -1.1303 -0.4703 -0.4703 -0.4122 -0.4122 0.2870 0.2870 0.8868 0.8868 1.0119 1.0119 9.3377 9.3377 11.4563 11.4563 11.5786 11.5786 11.7797 11.7797 k = 0.3448 0.5574-0.0000 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2921 -38.2921 -11.0322 -11.0322 -11.0019 -11.0019 -1.1239 -1.1239 -0.4697 -0.4697 -0.4192 -0.4192 0.2737 0.2737 0.9054 0.9054 0.9920 0.9920 9.3357 9.3357 11.5191 11.5191 11.6126 11.6126 11.7334 11.7334 k = 0.3391 0.5674-0.0000 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0241 -11.0241 -11.0087 -11.0087 -1.1201 -1.1201 -0.4708 -0.4708 -0.4217 -0.4217 0.2654 0.2654 0.9250 0.9250 0.9716 0.9716 9.3343 9.3343 11.5689 11.5689 11.6363 11.6363 11.6896 11.6896 k = 0.3333 0.5774-0.0000 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0164 -11.0164 -11.0160 -11.0160 -1.1189 -1.1189 -0.4713 -0.4713 -0.4224 -0.4224 0.2626 0.2626 0.9399 0.9399 0.9566 0.9566 9.3337 9.3337 11.5941 11.5941 11.6432 11.6432 11.6671 11.6671 k = 0.3333 0.5774-0.0000 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0164 -11.0164 -11.0160 -11.0160 -1.1189 -1.1189 -0.4713 -0.4713 -0.4224 -0.4224 0.2626 0.2626 0.9399 0.9399 0.9566 0.9566 9.3337 9.3337 11.5941 11.5941 11.6432 11.6432 11.6671 11.6671 k = 0.3276 0.5674-0.0000 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0244 -11.0244 -11.0085 -11.0085 -1.1200 -1.1200 -0.4711 -0.4711 -0.4214 -0.4214 0.2654 0.2654 0.9242 0.9242 0.9725 0.9725 9.3344 9.3344 11.5682 11.5682 11.6526 11.6526 11.6745 11.6745 k = 0.3218 0.5574-0.0000 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2921 -38.2921 -11.0334 -11.0334 -11.0010 -11.0010 -1.1227 -1.1227 -0.4721 -0.4721 -0.4172 -0.4172 0.2736 0.2736 0.9018 0.9018 0.9953 0.9953 9.3364 9.3364 11.5239 11.5239 11.6604 11.6604 11.6850 11.6850 k = 0.3161 0.5475-0.0000 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2921 -38.2921 -11.0431 -11.0431 -10.9937 -10.9937 -1.1264 -1.1264 -0.4760 -0.4760 -0.4081 -0.4081 0.2869 0.2869 0.8784 0.8784 1.0195 1.0195 9.3400 9.3400 11.4776 11.4776 11.6589 11.6589 11.6917 11.6917 k = 0.3103 0.5375-0.0000 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2921 -38.2921 -11.0535 -11.0535 -10.9868 -10.9868 -1.1307 -1.1307 -0.4829 -0.4829 -0.3938 -0.3938 0.3048 0.3048 0.8547 0.8547 1.0444 1.0444 9.3453 9.3453 11.4319 11.4319 11.6513 11.6513 11.6908 11.6908 k = 0.3046 0.5276-0.0000 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0648 -11.0648 -10.9802 -10.9802 -1.1348 -1.1348 -0.4920 -0.4920 -0.3756 -0.3756 0.3268 0.3268 0.8308 0.8308 1.0698 1.0698 9.3523 9.3523 11.3877 11.3877 11.6394 11.6394 11.6815 11.6815 k = 0.2989 0.5176-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0768 -11.0768 -10.9740 -10.9740 -1.1382 -1.1382 -0.5021 -0.5021 -0.3545 -0.3545 0.3522 0.3522 0.8070 0.8070 1.0957 1.0957 9.3611 9.3611 11.3455 11.3455 11.6240 11.6240 11.6640 11.6640 k = 0.2931 0.5077-0.0000 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2930 -38.2930 -38.2919 -38.2919 -11.0897 -11.0897 -10.9682 -10.9682 -1.1405 -1.1405 -0.5122 -0.5122 -0.3314 -0.3314 0.3807 0.3807 0.7836 0.7836 1.1220 1.1220 9.3718 9.3718 11.3057 11.3057 11.6058 11.6058 11.6391 11.6391 k = 0.2874 0.4977-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2919 -38.2919 -11.1033 -11.1033 -10.9628 -10.9628 -1.1412 -1.1412 -0.5218 -0.5218 -0.3072 -0.3072 0.4116 0.4116 0.7608 0.7608 1.1486 1.1486 9.3842 9.3842 11.2687 11.2687 11.5845 11.5845 11.6084 11.6084 k = 0.2816 0.4878-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2918 -38.2918 -11.1176 -11.1176 -10.9579 -10.9579 -1.1402 -1.1402 -0.5303 -0.5303 -0.2825 -0.2825 0.4446 0.4446 0.7390 0.7390 1.1753 1.1753 9.3983 9.3983 11.2346 11.2346 11.5563 11.5563 11.5770 11.5770 k = 0.2759 0.4778-0.0000 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2917 -38.2917 -11.1328 -11.1328 -10.9534 -10.9534 -1.1372 -1.1372 -0.5372 -0.5372 -0.2579 -0.2579 0.4794 0.4794 0.7186 0.7186 1.2022 1.2022 9.4139 9.4139 11.2035 11.2035 11.5158 11.5158 11.5515 11.5515 k = 0.2701 0.4679-0.0000 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2930 -38.2930 -38.2916 -38.2916 -11.1486 -11.1486 -10.9495 -10.9495 -1.1320 -1.1320 -0.5423 -0.5423 -0.2339 -0.2339 0.5155 0.5155 0.6999 0.6999 1.2291 1.2291 9.4310 9.4310 11.1752 11.1752 11.4677 11.4677 11.5289 11.5289 k = 0.2644 0.4579-0.0000 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2931 -38.2931 -38.2916 -38.2916 -11.1652 -11.1652 -10.9460 -10.9460 -1.1246 -1.1246 -0.5452 -0.5452 -0.2112 -0.2112 0.5528 0.5528 0.6834 0.6834 1.2560 1.2560 9.4494 9.4494 11.1491 11.1491 11.4159 11.4159 11.5072 11.5072 k = 0.2586 0.4479-0.0000 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2930 -38.2930 -38.2915 -38.2915 -11.1825 -11.1825 -10.9431 -10.9431 -1.1149 -1.1149 -0.5457 -0.5457 -0.1901 -0.1901 0.5907 0.5907 0.6698 0.6698 1.2829 1.2829 9.4688 9.4688 11.1241 11.1241 11.3631 11.3631 11.4861 11.4861 k = 0.2529 0.4380-0.0000 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2931 -38.2931 -38.2914 -38.2914 -11.2005 -11.2005 -10.9407 -10.9407 -1.1030 -1.1030 -0.5437 -0.5437 -0.1711 -0.1711 0.6280 0.6280 0.6605 0.6605 1.3096 1.3096 9.4889 9.4889 11.0973 11.0973 11.3129 11.3129 11.4657 11.4657 k = 0.2471 0.4280-0.0000 ( 3500 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2930 -38.2930 -38.2913 -38.2913 -11.2191 -11.2191 -10.9388 -10.9388 -1.0889 -1.0889 -0.5390 -0.5390 -0.1544 -0.1544 0.6466 0.6466 0.6738 0.6738 1.3362 1.3362 9.5097 9.5097 11.0644 11.0644 11.2709 11.2709 11.4460 11.4460 k = 0.2414 0.4181-0.0000 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2930 -38.2930 -38.2913 -38.2913 -11.2383 -11.2383 -10.9375 -10.9375 -1.0728 -1.0728 -0.5314 -0.5314 -0.1404 -0.1404 0.6448 0.6448 0.7116 0.7116 1.3625 1.3625 9.5306 9.5306 11.0208 11.0208 11.2424 11.2424 11.4272 11.4272 k = 0.2356 0.4081-0.0000 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2930 -38.2930 -38.2912 -38.2912 -11.2580 -11.2580 -10.9367 -10.9367 -1.0549 -1.0549 -0.5210 -0.5210 -0.1290 -0.1290 0.6453 0.6453 0.7512 0.7512 1.3886 1.3886 9.5515 9.5515 10.9656 10.9656 11.2293 11.2293 11.4089 11.4089 k = 0.2299 0.3982-0.0000 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2930 -38.2930 -38.2911 -38.2911 -11.2783 -11.2783 -10.9364 -10.9364 -1.0355 -1.0355 -0.5076 -0.5076 -0.1201 -0.1201 0.6494 0.6494 0.7912 0.7912 1.4144 1.4144 9.5718 9.5718 10.9016 10.9016 11.2296 11.2296 11.3910 11.3910 k = 0.2241 0.3882-0.0000 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2930 -38.2930 -38.2910 -38.2910 -11.2990 -11.2990 -10.9367 -10.9367 -1.0149 -1.0149 -0.4912 -0.4912 -0.1132 -0.1132 0.6574 0.6574 0.8311 0.8311 1.4398 1.4398 9.5911 9.5911 10.8323 10.8323 11.2407 11.2407 11.3730 11.3730 k = 0.2184 0.3783-0.0000 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2930 -38.2930 -38.2910 -38.2910 -11.3201 -11.3201 -10.9375 -10.9375 -0.9937 -0.9937 -0.4718 -0.4718 -0.1077 -0.1077 0.6689 0.6689 0.8710 0.8710 1.4648 1.4648 9.6087 9.6087 10.7606 10.7606 11.2606 11.2606 11.3541 11.3541 k = 0.2126 0.3683-0.0000 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2930 -38.2930 -38.2909 -38.2909 -11.3416 -11.3416 -10.9389 -10.9389 -0.9722 -0.9722 -0.4494 -0.4494 -0.1029 -0.1029 0.6837 0.6837 0.9105 0.9105 1.4894 1.4894 9.6239 9.6239 10.6888 10.6888 11.2881 11.2881 11.3335 11.3335 k = 0.2069 0.3584-0.0000 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2929 -38.2929 -38.2908 -38.2908 -11.3634 -11.3634 -10.9407 -10.9407 -0.9512 -0.9512 -0.4240 -0.4240 -0.0977 -0.0977 0.7014 0.7014 0.9496 0.9496 1.5135 1.5135 9.6355 9.6355 10.6188 10.6188 11.3067 11.3067 11.3253 11.3253 k = 0.2011 0.3484-0.0000 ( 3503 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2929 -38.2929 -38.2907 -38.2907 -11.3855 -11.3855 -10.9430 -10.9430 -0.9313 -0.9313 -0.3957 -0.3957 -0.0913 -0.0913 0.7215 0.7215 0.9881 0.9881 1.5371 1.5371 9.6422 9.6422 10.5528 10.5528 11.2781 11.2781 11.3654 11.3654 k = 0.1954 0.3384-0.0000 ( 3499 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2929 -38.2929 -38.2906 -38.2906 -11.4078 -11.4078 -10.9457 -10.9457 -0.9133 -0.9133 -0.3644 -0.3644 -0.0824 -0.0824 0.7436 0.7436 1.0261 1.0261 1.5602 1.5602 9.6420 9.6420 10.4930 10.4930 11.2410 11.2410 11.4129 11.4129 k = 0.1897 0.3285-0.0000 ( 3495 PWs) bands (ev): -71.6365 -71.6365 -38.5799 -38.5799 -38.2928 -38.2928 -38.2905 -38.2905 -11.4302 -11.4302 -10.9489 -10.9489 -0.8977 -0.8977 -0.3303 -0.3303 -0.0702 -0.0702 0.7673 0.7673 1.0633 1.0633 1.5828 1.5828 9.6330 9.6330 10.4421 10.4421 11.1953 11.1953 11.4663 11.4663 k = 0.1839 0.3185-0.0000 ( 3497 PWs) bands (ev): -71.6365 -71.6365 -38.5798 -38.5798 -38.2928 -38.2928 -38.2904 -38.2904 -11.4527 -11.4527 -10.9525 -10.9525 -0.8854 -0.8854 -0.2933 -0.2933 -0.0536 -0.0536 0.7922 0.7922 1.0997 1.0997 1.6048 1.6048 9.6132 9.6132 10.4024 10.4024 11.1406 11.1406 11.5253 11.5253 k = 0.1782 0.3086-0.0000 ( 3493 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2927 -38.2927 -38.2903 -38.2903 -11.4752 -11.4752 -10.9565 -10.9565 -0.8766 -0.8766 -0.2537 -0.2537 -0.0320 -0.0320 0.8180 0.8180 1.1352 1.1352 1.6262 1.6262 9.5809 9.5809 10.3757 10.3757 11.0777 11.0777 11.5894 11.5894 k = 0.1724 0.2986-0.0000 ( 3501 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2927 -38.2927 -38.2902 -38.2902 -11.4977 -11.4977 -10.9608 -10.9608 -0.8719 -0.8719 -0.2114 -0.2114 -0.0049 -0.0049 0.8443 0.8443 1.1697 1.1697 1.6469 1.6469 9.5360 9.5360 10.3628 10.3628 11.0078 11.0078 11.6584 11.6584 k = 0.1667 0.2887-0.0000 ( 3505 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2927 -38.2927 -38.2901 -38.2901 -11.5201 -11.5201 -10.9654 -10.9654 -0.8711 -0.8711 -0.1666 -0.1666 0.0278 0.0278 0.8709 0.8709 1.2032 1.2032 1.6671 1.6671 9.4793 9.4793 10.3631 10.3631 10.9324 10.9324 11.7191 11.7191 k = 0.1609 0.2787-0.0000 ( 3513 PWs) bands (ev): -71.6366 -71.6366 -38.5796 -38.5796 -38.2927 -38.2927 -38.2900 -38.2900 -11.5423 -11.5423 -10.9704 -10.9704 -0.8741 -0.8741 -0.1195 -0.1195 0.0660 0.0660 0.8976 0.8976 1.2356 1.2356 1.6865 1.6865 9.4126 9.4126 10.3751 10.3751 10.8528 10.8528 11.7362 11.7362 k = 0.1552 0.2688-0.0000 ( 3519 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2926 -38.2926 -38.2899 -38.2899 -11.5644 -11.5644 -10.9756 -10.9756 -0.8806 -0.8806 -0.0701 -0.0701 0.1095 0.1095 0.9242 0.9242 1.2668 1.2668 1.7053 1.7053 9.3376 9.3376 10.3972 10.3972 10.7698 10.7698 11.7595 11.7595 k = 0.1494 0.2588-0.0000 ( 3519 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2926 -38.2926 -38.2898 -38.2898 -11.5862 -11.5862 -10.9809 -10.9809 -0.8903 -0.8903 -0.0186 -0.0186 0.1579 0.1579 0.9506 0.9506 1.2969 1.2969 1.7234 1.7234 9.2564 9.2564 10.4276 10.4276 10.6844 10.6844 11.7884 11.7884 k = 0.1437 0.2489-0.0000 ( 3511 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2925 -38.2925 -38.2897 -38.2897 -11.6076 -11.6076 -10.9865 -10.9865 -0.9025 -0.9025 0.0348 0.0348 0.2105 0.2105 0.9766 0.9766 1.3256 1.3256 1.7408 1.7408 9.1705 9.1705 10.4652 10.4652 10.5972 10.5972 11.8222 11.8222 k = 0.1379 0.2389-0.0000 ( 3515 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2896 -38.2896 -11.6287 -11.6287 -10.9922 -10.9922 -0.9168 -0.9168 0.0898 0.0898 0.2669 0.2669 1.0023 1.0023 1.3531 1.3531 1.7574 1.7574 9.0811 9.0811 10.5021 10.5021 10.5151 10.5151 11.8605 11.8605 k = 0.1322 0.2289-0.0000 ( 3519 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2895 -38.2895 -11.6494 -11.6494 -10.9981 -10.9981 -0.9327 -0.9327 0.1463 0.1463 0.3264 0.3264 1.0275 1.0275 1.3793 1.3793 1.7733 1.7733 8.9891 8.9891 10.4177 10.4177 10.5585 10.5585 11.9028 11.9028 k = 0.1264 0.2190-0.0000 ( 3513 PWs) bands (ev): -71.6366 -71.6366 -38.5792 -38.5792 -38.2924 -38.2924 -38.2894 -38.2894 -11.6695 -11.6695 -11.0040 -11.0040 -0.9499 -0.9499 0.2041 0.2041 0.3884 0.3884 1.0523 1.0523 1.4042 1.4042 1.7884 1.7884 8.8955 8.8955 10.3272 10.3272 10.6121 10.6121 11.9486 11.9486 k = 0.1207 0.2090-0.0000 ( 3517 PWs) bands (ev): -71.6366 -71.6366 -38.5791 -38.5791 -38.2924 -38.2924 -38.2893 -38.2893 -11.6892 -11.6892 -11.0099 -11.0099 -0.9680 -0.9680 0.2629 0.2629 0.4524 0.4524 1.0766 1.0766 1.4277 1.4277 1.8027 1.8027 8.8008 8.8008 10.2362 10.2362 10.6700 10.6700 11.9975 11.9975 k = 0.1149 0.1991-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2892 -38.2892 -11.7082 -11.7082 -11.0159 -11.0159 -0.9866 -0.9866 0.3225 0.3225 0.5176 0.5176 1.1006 1.1006 1.4499 1.4499 1.8161 1.8161 8.7055 8.7055 10.1451 10.1451 10.7316 10.7316 12.0489 12.0489 k = 0.1092 0.1891-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2924 -38.2924 -38.2891 -38.2891 -11.7267 -11.7267 -11.0218 -11.0218 -1.0054 -1.0054 0.3826 0.3826 0.5835 0.5835 1.1243 1.1243 1.4707 1.4707 1.8288 1.8288 8.6103 8.6103 10.0543 10.0543 10.7968 10.7968 12.1021 12.1021 k = 0.1034 0.1792-0.0000 ( 3527 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2923 -38.2923 -38.2890 -38.2890 -11.7445 -11.7445 -11.0276 -11.0276 -1.0243 -1.0243 0.4431 0.4431 0.6494 0.6494 1.1479 1.1479 1.4902 1.4902 1.8405 1.8405 8.5156 8.5156 9.9641 9.9641 10.8651 10.8651 12.1562 12.1562 k = 0.0977 0.1692-0.0000 ( 3531 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2889 -38.2889 -11.7615 -11.7615 -11.0333 -11.0333 -1.0430 -1.0430 0.5035 0.5035 0.7145 0.7145 1.1716 1.1716 1.5084 1.5084 1.8514 1.8514 8.4217 8.4217 9.8749 9.8749 10.9362 10.9362 12.2094 12.2094 k = 0.0920 0.1593-0.0000 ( 3531 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2888 -38.2888 -11.7778 -11.7778 -11.0389 -11.0389 -1.0613 -1.0613 0.5635 0.5635 0.7780 0.7780 1.1958 1.1958 1.5253 1.5253 1.8613 1.8613 8.3293 8.3293 9.7871 9.7871 11.0100 11.0100 12.2592 12.2592 k = 0.0862 0.1493-0.0000 ( 3531 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2887 -38.2887 -11.7933 -11.7933 -11.0444 -11.0444 -1.0790 -1.0790 0.6230 0.6230 0.8390 0.8390 1.2209 1.2209 1.5409 1.5409 1.8704 1.8704 8.2387 8.2387 9.7012 9.7012 11.0860 11.0860 12.3008 12.3008 k = 0.0805 0.1394-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2922 -38.2922 -38.2886 -38.2886 -11.8080 -11.8080 -11.0496 -11.0496 -1.0962 -1.0962 0.6814 0.6814 0.8965 0.8965 1.2472 1.2472 1.5552 1.5552 1.8785 1.8785 8.1505 8.1505 9.6176 9.6176 11.1639 11.1639 12.3274 12.3274 k = 0.0747 0.1294-0.0000 ( 3521 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2922 -38.2922 -38.2886 -38.2886 -11.8218 -11.8218 -11.0546 -11.0546 -1.1125 -1.1125 0.7385 0.7385 0.9495 0.9495 1.2754 1.2754 1.5684 1.5684 1.8856 1.8856 8.0650 8.0650 9.5368 9.5368 11.2435 11.2435 12.3332 12.3332 k = 0.0690 0.1195-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2922 -38.2922 -38.2885 -38.2885 -11.8347 -11.8347 -11.0593 -11.0593 -1.1279 -1.1279 0.7938 0.7938 0.9972 0.9972 1.3058 1.3058 1.5805 1.5805 1.8919 1.8919 7.9828 7.9828 9.4592 9.4592 11.3242 11.3242 12.3200 12.3200 k = 0.0632 0.1095-0.0000 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2884 -38.2884 -11.8467 -11.8467 -11.0638 -11.0638 -1.1424 -1.1424 0.8470 0.8470 1.0389 1.0389 1.3384 1.3384 1.5915 1.5915 1.8972 1.8972 7.9044 7.9044 9.3855 9.3855 11.4057 11.4057 12.2953 12.2953 k = 0.0575 0.0995-0.0000 ( 3515 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2921 -38.2921 -38.2883 -38.2883 -11.8578 -11.8578 -11.0679 -11.0679 -1.1559 -1.1559 0.8975 0.8975 1.0747 1.0747 1.3729 1.3729 1.6016 1.6016 1.9016 1.9016 7.8304 7.8304 9.3161 9.3161 11.4875 11.4875 12.2655 12.2655 k = 0.0517 0.0896-0.0000 ( 3511 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2883 -38.2883 -11.8679 -11.8679 -11.0718 -11.0718 -1.1682 -1.1682 0.9449 0.9449 1.1048 1.1048 1.4081 1.4081 1.6109 1.6109 1.9052 1.9052 7.7613 7.7613 9.2514 9.2514 11.5691 11.5691 12.2343 12.2343 k = 0.0460 0.0796-0.0000 ( 3511 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2882 -38.2882 -11.8769 -11.8769 -11.0753 -11.0753 -1.1794 -1.1794 0.9885 0.9885 1.1301 1.1301 1.4427 1.4427 1.6196 1.6196 1.9081 1.9081 7.6976 7.6976 9.1920 9.1920 11.6496 11.6496 12.2041 12.2041 k = 0.0402 0.0697-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5785 -38.5785 -38.2921 -38.2921 -38.2882 -38.2882 -11.8850 -11.8850 -11.0784 -11.0784 -1.1894 -1.1894 1.0279 1.0279 1.1516 1.1516 1.4752 1.4752 1.6281 1.6281 1.9102 1.9102 7.6398 7.6398 9.1383 9.1383 11.7282 11.7282 12.1759 12.1759 k = 0.0345 0.0597-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.8920 -11.8920 -11.0811 -11.0811 -1.1981 -1.1981 1.0622 1.0622 1.1701 1.1701 1.5042 1.5042 1.6366 1.6366 1.9118 1.9118 7.5886 7.5886 9.0908 9.0908 11.8038 11.8038 12.1507 12.1507 k = 0.0287 0.0498-0.0000 ( 3517 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.8980 -11.8980 -11.0834 -11.0834 -1.2055 -1.2055 1.0908 1.0908 1.1866 1.1866 1.5284 1.5284 1.6454 1.6454 1.9129 1.9129 7.5442 7.5442 9.0499 9.0499 11.8749 11.8749 12.1288 12.1288 k = 0.0230 0.0398-0.0000 ( 3519 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2881 -38.2881 -11.9028 -11.9028 -11.0854 -11.0854 -1.2116 -1.2116 1.1134 1.1134 1.2012 1.2012 1.5471 1.5471 1.6545 1.6545 1.9136 1.9136 7.5073 7.5073 9.0159 9.0159 11.9396 11.9396 12.1107 12.1107 k = 0.0172 0.0299-0.0000 ( 3509 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9067 -11.9067 -11.0869 -11.0869 -1.2164 -1.2164 1.1301 1.1301 1.2139 1.2139 1.5604 1.5604 1.6632 1.6632 1.9140 1.9140 7.4781 7.4781 8.9892 8.9892 11.9953 11.9953 12.0966 12.0966 k = 0.0115 0.0199-0.0000 ( 3501 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9094 -11.9094 -11.0880 -11.0880 -1.2198 -1.2198 1.1412 1.1412 1.2239 1.2239 1.5690 1.5690 1.6706 1.6706 1.9143 1.9143 7.4571 7.4571 8.9699 8.9699 12.0385 12.0385 12.0868 12.0868 k = 0.0057 0.0100-0.0000 ( 3497 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2921 -38.2921 -38.2880 -38.2880 -11.9110 -11.9110 -11.0886 -11.0886 -1.2219 -1.2219 1.1476 1.1476 1.2304 1.2304 1.5737 1.5737 1.6755 1.6755 1.9144 1.9144 7.4443 7.4443 8.9583 8.9583 12.0644 12.0644 12.0829 12.0829 k = 0.0000 0.0000 0.0000 ( 3489 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2920 -38.2920 -38.2879 -38.2879 -11.9116 -11.9116 -11.0888 -11.0888 -1.2226 -1.2226 1.1497 1.1497 1.2326 1.2326 1.5752 1.5752 1.6773 1.6773 1.9145 1.9145 7.4401 7.4401 8.9544 8.9544 12.0705 12.0705 12.0847 12.0847 k = 0.0000 0.0000 0.0000 ( 3489 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2920 -38.2920 -38.2879 -38.2879 -11.9116 -11.9116 -11.0888 -11.0888 -1.2226 -1.2226 1.1497 1.1497 1.2326 1.2326 1.5752 1.5752 1.6773 1.6773 1.9145 1.9145 7.4401 7.4401 8.9544 8.9544 12.0705 12.0705 12.0847 12.0847 k = 0.0000 0.0000 0.0114 ( 3489 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2920 -38.2920 -38.2879 -38.2879 -11.9113 -11.9113 -11.0893 -11.0893 -1.2209 -1.2209 1.1498 1.1498 1.2328 1.2328 1.5749 1.5749 1.6771 1.6771 1.9115 1.9115 7.4433 7.4433 8.9547 8.9547 12.0698 12.0698 12.0840 12.0840 k = 0.0000 0.0000 0.0228 ( 3501 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2921 -38.2921 -38.2879 -38.2879 -11.9103 -11.9103 -11.0906 -11.0906 -1.2160 -1.2160 1.1503 1.1503 1.2332 1.2332 1.5741 1.5741 1.6766 1.6766 1.9027 1.9027 7.4528 7.4528 8.9555 8.9555 12.0679 12.0679 12.0821 12.0821 k = 0.0000 0.0000 0.0341 ( 3501 PWs) bands (ev): -71.6367 -71.6367 -38.5783 -38.5783 -38.2921 -38.2921 -38.2880 -38.2880 -11.9088 -11.9088 -11.0927 -11.0927 -1.2079 -1.2079 1.1511 1.1511 1.2341 1.2341 1.5727 1.5727 1.6757 1.6757 1.8881 1.8881 7.4686 7.4686 8.9570 8.9570 12.0648 12.0648 12.0790 12.0790 k = 0.0000 0.0000 0.0455 ( 3513 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9066 -11.9066 -11.0956 -11.0956 -1.1965 -1.1965 1.1522 1.1522 1.2352 1.2352 1.5706 1.5706 1.6745 1.6745 1.8680 1.8680 7.4904 7.4904 8.9590 8.9590 12.0605 12.0605 12.0747 12.0747 k = 0.0000 0.0000 0.0569 ( 3513 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9038 -11.9038 -11.0994 -11.0994 -1.1819 -1.1819 1.1537 1.1537 1.2366 1.2366 1.5679 1.5679 1.6729 1.6729 1.8427 1.8427 7.5180 7.5180 8.9615 8.9615 12.0553 12.0553 12.0694 12.0694 k = 0.0000 0.0000 0.0683 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.9005 -11.9005 -11.1039 -11.1039 -1.1643 -1.1643 1.1554 1.1554 1.2384 1.2384 1.5643 1.5643 1.6711 1.6711 1.8127 1.8127 7.5510 7.5510 8.9644 8.9644 12.0492 12.0492 12.0632 12.0632 k = 0.0000 0.0000 0.0796 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8966 -11.8966 -11.1092 -11.1092 -1.1437 -1.1437 1.1574 1.1574 1.2404 1.2404 1.5596 1.5596 1.6689 1.6689 1.7786 1.7786 7.5891 7.5891 8.9677 8.9677 12.0422 12.0422 12.0562 12.0562 k = 0.0000 0.0000 0.0910 ( 3525 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8922 -11.8922 -11.1151 -11.1151 -1.1203 -1.1203 1.1596 1.1596 1.2426 1.2426 1.5533 1.5533 1.6665 1.6665 1.7414 1.7414 7.6318 7.6318 8.9712 8.9712 12.0347 12.0347 12.0486 12.0486 k = 0.0000 0.0000 0.1024 ( 3519 PWs) bands (ev): -71.6367 -71.6367 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8873 -11.8873 -11.1216 -11.1216 -1.0940 -1.0940 1.1621 1.1621 1.2452 1.2452 1.5443 1.5443 1.6638 1.6638 1.7025 1.7025 7.6786 7.6786 8.9749 8.9749 12.0267 12.0267 12.0405 12.0405 k = 0.0000 0.0000 0.1138 ( 3531 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8820 -11.8820 -11.1286 -11.1286 -1.0652 -1.0652 1.1648 1.1648 1.2479 1.2479 1.5306 1.5306 1.6609 1.6609 1.6646 1.6646 7.7290 7.7290 8.9786 8.9786 12.0182 12.0182 12.0320 12.0320 k = 0.0000 0.0000 0.1251 ( 3531 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8763 -11.8763 -11.1362 -11.1362 -1.0339 -1.0339 1.1677 1.1677 1.2508 1.2508 1.5088 1.5088 1.6314 1.6314 1.6579 1.6579 7.7825 7.7825 8.9822 8.9822 12.0097 12.0097 12.0233 12.0233 k = 0.0000 0.0000 0.1365 ( 3549 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8703 -11.8703 -11.1441 -11.1441 -1.0005 -1.0005 1.1707 1.1707 1.2538 1.2538 1.4758 1.4758 1.6067 1.6067 1.6546 1.6546 7.8384 7.8384 8.9856 8.9856 12.0010 12.0010 12.0146 12.0146 k = 0.0000 0.0000 0.1479 ( 3549 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2921 -38.2921 -38.2880 -38.2880 -11.8641 -11.8641 -11.1523 -11.1523 -0.9650 -0.9650 1.1738 1.1738 1.2570 1.2570 1.4324 1.4324 1.5901 1.5901 1.6512 1.6512 7.8963 7.8963 8.9886 8.9886 11.9924 11.9924 12.0060 12.0060 k = 0.0000 0.0000 0.1593 ( 3561 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8576 -11.8576 -11.1607 -11.1607 -0.9279 -0.9279 1.1770 1.1770 1.2602 1.2602 1.3822 1.3822 1.5789 1.5789 1.6478 1.6478 7.9555 7.9555 8.9909 8.9909 11.9841 11.9841 11.9976 11.9976 k = 0.0000 0.0000 0.1706 ( 3561 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8511 -11.8511 -11.1691 -11.1691 -0.8894 -0.8894 1.1802 1.1802 1.2635 1.2635 1.3281 1.3281 1.5707 1.5707 1.6443 1.6443 8.0153 8.0153 8.9927 8.9927 11.9761 11.9761 11.9895 11.9895 k = 0.0000 0.0000 0.1820 ( 3561 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8445 -11.8445 -11.1776 -11.1776 -0.8500 -0.8500 1.1833 1.1833 1.2667 1.2667 1.2722 1.2722 1.5642 1.5642 1.6408 1.6408 8.0751 8.0751 8.9935 8.9935 11.9684 11.9684 11.9818 11.9818 k = 0.0000 0.0000 0.1934 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8380 -11.8380 -11.1860 -11.1860 -0.8100 -0.8100 1.1857 1.1857 1.2163 1.2163 1.2700 1.2700 1.5587 1.5587 1.6374 1.6374 8.1343 8.1343 8.9934 8.9934 11.9613 11.9613 11.9747 11.9747 k = 0.0000 0.0000 0.2048 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8316 -11.8316 -11.1940 -11.1940 -0.7700 -0.7700 1.1580 1.1580 1.1911 1.1911 1.2731 1.2731 1.5539 1.5539 1.6341 1.6341 8.1920 8.1920 8.9922 8.9922 11.9547 11.9547 11.9680 11.9680 k = 0.0000 0.0000 0.2161 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8256 -11.8256 -11.2017 -11.2017 -0.7306 -0.7306 1.1042 1.1042 1.1933 1.1933 1.2760 1.2760 1.5496 1.5496 1.6310 1.6310 8.2477 8.2477 8.9898 8.9898 11.9487 11.9487 11.9620 11.9620 k = 0.0000 0.0000 0.2275 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.8199 -11.8199 -11.2089 -11.2089 -0.6925 -0.6925 1.0524 1.0524 1.1959 1.1959 1.2788 1.2788 1.5459 1.5459 1.6281 1.6281 8.3005 8.3005 8.9862 8.9862 11.9433 11.9433 11.9566 11.9566 k = 0.0000 0.0000 0.2389 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.8146 -11.8146 -11.2155 -11.2155 -0.6565 -0.6565 1.0040 1.0040 1.1984 1.1984 1.2813 1.2813 1.5426 1.5426 1.6254 1.6254 8.3496 8.3496 8.9816 8.9816 11.9386 11.9386 11.9519 11.9519 k = 0.0000 0.0000 0.2503 ( 3574 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.8100 -11.8100 -11.2212 -11.2212 -0.6235 -0.6235 0.9604 0.9604 1.2005 1.2005 1.2835 1.2835 1.5398 1.5398 1.6231 1.6231 8.3940 8.3940 8.9761 8.9761 11.9346 11.9346 11.9478 11.9478 k = 0.0000 0.0000 0.2616 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5784 -38.5784 -38.2922 -38.2922 -38.2880 -38.2880 -11.8061 -11.8061 -11.2262 -11.2262 -0.5946 -0.5946 0.9225 0.9225 1.2024 1.2024 1.2854 1.2854 1.5375 1.5375 1.6211 1.6211 8.4328 8.4328 8.9703 8.9703 11.9313 11.9313 11.9446 11.9446 k = 0.0000 0.0000 0.2730 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2880 -38.2880 -11.8029 -11.8029 -11.2301 -11.2301 -0.5706 -0.5706 0.8914 0.8914 1.2039 1.2039 1.2869 1.2869 1.5356 1.5356 1.6195 1.6195 8.4647 8.4647 8.9645 8.9645 11.9288 11.9288 11.9420 11.9420 k = 0.0000 0.0000 0.2844 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2880 -38.2880 -11.8006 -11.8006 -11.2330 -11.2330 -0.5527 -0.5527 0.8684 0.8684 1.2050 1.2050 1.2880 1.2880 1.5343 1.5343 1.6184 1.6184 8.4887 8.4887 8.9596 8.9596 11.9269 11.9269 11.9402 11.9402 k = 0.0000 0.0000 0.2958 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7991 -11.7991 -11.2347 -11.2347 -0.5415 -0.5415 0.8542 0.8542 1.2057 1.2057 1.2887 1.2887 1.5335 1.5335 1.6176 1.6176 8.5036 8.5036 8.9562 8.9562 11.9258 11.9258 11.9390 11.9390 k = 0.0000 0.0000 0.3072 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7987 -11.7987 -11.2353 -11.2353 -0.5378 -0.5378 0.8494 0.8494 1.2059 1.2059 1.2889 1.2889 1.5332 1.5332 1.6174 1.6174 8.5087 8.5087 8.9550 8.9550 11.9254 11.9254 11.9387 11.9387 k = 0.0000 0.0000 0.3072 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7987 -11.7987 -11.2353 -11.2353 -0.5378 -0.5378 0.8494 0.8494 1.2059 1.2059 1.2889 1.2889 1.5332 1.5332 1.6174 1.6174 8.5087 8.5087 8.9550 8.9550 11.9254 11.9254 11.9387 11.9387 k = 0.0100 0.0058 0.3072 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7981 -11.7981 -11.2350 -11.2350 -0.5378 -0.5378 0.8470 0.8470 1.2055 1.2055 1.2882 1.2882 1.5320 1.5320 1.6160 1.6160 8.5119 8.5119 8.9588 8.9588 11.9244 11.9244 11.9386 11.9386 k = 0.0200 0.0115 0.3072 ( 3560 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7966 -11.7966 -11.2342 -11.2342 -0.5377 -0.5377 0.8400 0.8400 1.2044 1.2044 1.2859 1.2859 1.5284 1.5284 1.6121 1.6121 8.5214 8.5214 8.9702 8.9702 11.9174 11.9174 11.9423 11.9423 k = 0.0300 0.0173 0.3072 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7940 -11.7940 -11.2328 -11.2328 -0.5376 -0.5376 0.8283 0.8283 1.2027 1.2027 1.2821 1.2821 1.5219 1.5219 1.6060 1.6060 8.5372 8.5372 8.9890 8.9890 11.9026 11.9026 11.9518 11.9518 k = 0.0400 0.0231 0.3072 ( 3558 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7904 -11.7904 -11.2308 -11.2308 -0.5376 -0.5376 0.8119 0.8119 1.2001 1.2001 1.2771 1.2771 1.5121 1.5121 1.5985 1.5985 8.5589 8.5589 9.0151 9.0151 11.8811 11.8811 11.9660 11.9660 k = 0.0500 0.0289 0.3072 ( 3554 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7857 -11.7857 -11.2283 -11.2283 -0.5377 -0.5377 0.7907 0.7907 1.1968 1.1968 1.2710 1.2710 1.4987 1.4987 1.5902 1.5902 8.5862 8.5862 9.0482 9.0482 11.8534 11.8534 11.9843 11.9843 k = 0.0600 0.0346 0.3072 ( 3558 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2882 -38.2882 -11.7801 -11.7801 -11.2253 -11.2253 -0.5378 -0.5378 0.7648 0.7648 1.1926 1.1926 1.2641 1.2641 1.4812 1.4812 1.5817 1.5817 8.6188 8.6188 9.0880 9.0880 11.8195 11.8195 12.0066 12.0066 k = 0.0700 0.0404 0.3072 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5786 -38.5786 -38.2922 -38.2922 -38.2882 -38.2882 -11.7734 -11.7734 -11.2217 -11.2217 -0.5382 -0.5382 0.7343 0.7343 1.1873 1.1873 1.2566 1.2566 1.4599 1.4599 1.5734 1.5734 8.6560 8.6560 9.1340 9.1340 11.7792 11.7792 12.0041 12.0041 k = 0.0800 0.0462 0.3072 ( 3562 PWs) bands (ev): -71.6368 -71.6368 -38.5786 -38.5786 -38.2922 -38.2922 -38.2883 -38.2883 -11.7658 -11.7658 -11.2176 -11.2176 -0.5389 -0.5389 0.6993 0.6993 1.1806 1.1806 1.2487 1.2487 1.4353 1.4353 1.5653 1.5653 8.6973 8.6973 9.1859 9.1859 11.7319 11.7319 11.9347 11.9347 k = 0.0900 0.0520 0.3072 ( 3558 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2883 -38.2883 -11.7572 -11.7572 -11.2131 -11.2131 -0.5401 -0.5401 0.6599 0.6599 1.1724 1.1724 1.2405 1.2405 1.4084 1.4084 1.5572 1.5572 8.7419 8.7419 9.2430 9.2430 11.6770 11.6770 11.8713 11.8713 k = 0.1000 0.0577 0.3072 ( 3552 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2923 -38.2923 -38.2884 -38.2884 -11.7477 -11.7477 -11.2080 -11.2080 -0.5418 -0.5418 0.6165 0.6165 1.1623 1.1623 1.2318 1.2318 1.3802 1.3802 1.5489 1.5489 8.7892 8.7892 9.3048 9.3048 11.6147 11.6147 11.8158 11.8158 k = 0.1100 0.0635 0.3072 ( 3548 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2923 -38.2923 -38.2884 -38.2884 -11.7373 -11.7373 -11.2026 -11.2026 -0.5441 -0.5441 0.5693 0.5693 1.1505 1.1505 1.2215 1.2215 1.3524 1.3524 1.5405 1.5405 8.8381 8.8381 9.3703 9.3703 11.5467 11.5467 11.7682 11.7682 k = 0.1200 0.0693 0.3072 ( 3544 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2923 -38.2923 -38.2885 -38.2885 -11.7259 -11.7259 -11.1967 -11.1967 -0.5474 -0.5474 0.5186 0.5186 1.1369 1.1369 1.2083 1.2083 1.3272 1.3272 1.5318 1.5318 8.8877 8.8877 9.4388 9.4388 11.4754 11.4754 11.7281 11.7281 k = 0.1300 0.0751 0.3072 ( 3546 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2886 -38.2886 -11.7138 -11.7138 -11.1903 -11.1903 -0.5516 -0.5516 0.4647 0.4647 1.1217 1.1217 1.1902 1.1902 1.3068 1.3068 1.5226 1.5226 8.9371 8.9371 9.5094 9.5094 11.4032 11.4032 11.6950 11.6950 k = 0.1400 0.0808 0.3072 ( 3538 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2887 -38.2887 -11.7008 -11.7008 -11.1837 -11.1837 -0.5571 -0.5571 0.4081 0.4081 1.1049 1.1049 1.1668 1.1668 1.2924 1.2924 1.5131 1.5131 8.9852 8.9852 9.5807 9.5807 11.3319 11.3319 11.6690 11.6690 k = 0.1500 0.0866 0.3072 ( 3538 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2887 -38.2887 -11.6870 -11.6870 -11.1766 -11.1766 -0.5640 -0.5640 0.3490 0.3490 1.0865 1.0865 1.1392 1.1392 1.2833 1.2833 1.5031 1.5031 9.0307 9.0307 9.6516 9.6516 11.2630 11.2630 11.6505 11.6505 k = 0.1600 0.0924 0.3072 ( 3546 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2924 -38.2924 -38.2889 -38.2889 -11.6724 -11.6724 -11.1693 -11.1693 -0.5726 -0.5726 0.2880 0.2880 1.0661 1.0661 1.1099 1.1099 1.2779 1.2779 1.4928 1.4928 9.0727 9.0727 9.7204 9.7204 11.1979 11.1979 11.6403 11.6403 k = 0.1700 0.0981 0.3072 ( 3544 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2924 -38.2924 -38.2889 -38.2889 -11.6571 -11.6571 -11.1617 -11.1617 -0.5830 -0.5830 0.2253 0.2253 1.0432 1.0432 1.0813 1.0813 1.2750 1.2750 1.4821 1.4821 9.1101 9.1101 9.7854 9.7854 11.1380 11.1380 11.6395 11.6395 k = 0.1800 0.1039 0.3072 ( 3540 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2924 -38.2924 -38.2890 -38.2890 -11.6412 -11.6412 -11.1538 -11.1538 -0.5955 -0.5955 0.1614 0.1614 1.0173 1.0173 1.0553 1.0553 1.2736 1.2736 1.4710 1.4710 9.1419 9.1419 9.8448 9.8448 11.0843 11.0843 11.6487 11.6487 k = 0.1900 0.1097 0.3072 ( 3536 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2891 -38.2891 -11.6246 -11.6246 -11.1458 -11.1458 -0.6103 -0.6103 0.0967 0.0967 0.9895 0.9895 1.0318 1.0318 1.2732 1.2732 1.4597 1.4597 9.1674 9.1674 9.8966 9.8966 11.0379 11.0379 11.6688 11.6688 k = 0.2000 0.1155 0.3072 ( 3536 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2892 -38.2892 -11.6074 -11.6074 -11.1376 -11.1376 -0.6276 -0.6276 0.0316 0.0316 0.9612 0.9612 1.0100 1.0100 1.2734 1.2734 1.4481 1.4481 9.1862 9.1862 9.9388 9.9388 10.9998 10.9998 11.7002 11.7002 k = 0.2100 0.1212 0.3072 ( 3532 PWs) bands (ev): -71.6367 -71.6367 -38.5792 -38.5792 -38.2925 -38.2925 -38.2893 -38.2893 -11.5897 -11.5897 -11.1292 -11.1292 -0.6476 -0.6476 -0.0336 -0.0336 0.9339 0.9339 0.9892 0.9892 1.2738 1.2738 1.4364 1.4364 9.1979 9.1979 9.9699 9.9699 10.9705 10.9705 11.7432 11.7432 k = 0.2200 0.1270 0.3072 ( 3534 PWs) bands (ev): -71.6366 -71.6366 -38.5792 -38.5792 -38.2925 -38.2925 -38.2894 -38.2894 -11.5715 -11.5715 -11.1208 -11.1208 -0.6704 -0.6704 -0.0985 -0.0985 0.9083 0.9083 0.9691 0.9691 1.2744 1.2744 1.4245 1.4245 9.2025 9.2025 9.9891 9.9891 10.9497 10.9497 11.7977 11.7977 k = 0.2300 0.1328 0.3072 ( 3526 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2895 -38.2895 -11.5529 -11.5529 -11.1123 -11.1123 -0.6961 -0.6961 -0.1626 -0.1626 0.8849 0.8849 0.9494 0.9494 1.2750 1.2750 1.4127 1.4127 9.2004 9.2004 9.9967 9.9967 10.9365 10.9365 11.8633 11.8633 k = 0.2400 0.1386 0.3072 ( 3522 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2926 -38.2926 -38.2896 -38.2896 -11.5339 -11.5339 -11.1039 -11.1039 -0.7247 -0.7247 -0.2256 -0.2256 0.8640 0.8640 0.9303 0.9303 1.2753 1.2753 1.4010 1.4010 9.1919 9.1919 9.9936 9.9936 10.9289 10.9289 11.9390 11.9390 k = 0.2500 0.1443 0.3072 ( 3530 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2926 -38.2926 -38.2897 -38.2897 -11.5146 -11.5146 -11.0955 -11.0955 -0.7563 -0.7563 -0.2872 -0.2872 0.8456 0.8456 0.9119 0.9119 1.2753 1.2753 1.3894 1.3894 9.1778 9.1778 9.9816 9.9816 10.9247 10.9247 12.0235 12.0235 k = 0.2600 0.1501 0.3072 ( 3526 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2927 -38.2927 -38.2898 -38.2898 -11.4950 -11.4950 -11.0872 -11.0872 -0.7907 -0.7907 -0.3470 -0.3470 0.8295 0.8295 0.8944 0.8944 1.2748 1.2748 1.3782 1.3782 9.1587 9.1587 9.9628 9.9628 10.9217 10.9217 12.1143 12.1143 k = 0.2700 0.1559 0.3072 ( 3514 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2927 -38.2927 -38.2899 -38.2899 -11.4753 -11.4753 -11.0791 -11.0791 -0.8277 -0.8277 -0.4050 -0.4050 0.8155 0.8155 0.8781 0.8781 1.2738 1.2738 1.3675 1.3675 9.1354 9.1354 9.9390 9.9390 10.9180 10.9180 12.2040 12.2040 k = 0.2800 0.1617 0.3072 ( 3520 PWs) bands (ev): -71.6366 -71.6366 -38.5796 -38.5796 -38.2928 -38.2928 -38.2900 -38.2900 -11.4554 -11.4554 -11.0711 -11.0711 -0.8671 -0.8671 -0.4607 -0.4607 0.8029 0.8029 0.8636 0.8636 1.2719 1.2719 1.3573 1.3573 9.1086 9.1086 9.9119 9.9119 10.9121 10.9121 12.2566 12.2566 k = 0.2900 0.1674 0.3072 ( 3518 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2928 -38.2928 -38.2900 -38.2900 -11.4354 -11.4354 -11.0634 -11.0634 -0.9085 -0.9085 -0.5142 -0.5142 0.7912 0.7912 0.8516 0.8516 1.2690 1.2690 1.3480 1.3480 9.0792 9.0792 9.8828 9.8828 10.9032 10.9032 12.2386 12.2386 k = 0.3000 0.1732 0.3072 ( 3522 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2929 -38.2929 -38.2901 -38.2901 -11.4154 -11.4154 -11.0560 -11.0560 -0.9515 -0.9515 -0.5654 -0.5654 0.7794 0.7794 0.8426 0.8426 1.2652 1.2652 1.3395 1.3395 9.0478 9.0478 9.8530 9.8530 10.8908 10.8908 12.1993 12.1993 k = 0.3100 0.1790 0.3072 ( 3514 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2929 -38.2929 -38.2902 -38.2902 -11.3955 -11.3955 -11.0489 -11.0489 -0.9956 -0.9956 -0.6142 -0.6142 0.7671 0.7671 0.8371 0.8371 1.2602 1.2602 1.3320 1.3320 9.0149 9.0149 9.8232 9.8232 10.8749 10.8749 12.1565 12.1565 k = 0.3200 0.1848 0.3072 ( 3514 PWs) bands (ev): -71.6366 -71.6366 -38.5799 -38.5799 -38.2930 -38.2930 -38.2902 -38.2902 -11.3757 -11.3757 -11.0422 -11.0422 -1.0403 -1.0403 -0.6606 -0.6606 0.7542 0.7542 0.8351 0.8351 1.2543 1.2543 1.3255 1.3255 8.9813 8.9813 9.7940 9.7940 10.8556 10.8556 12.1135 12.1135 k = 0.3300 0.1905 0.3072 ( 3518 PWs) bands (ev): -71.6366 -71.6366 -38.5799 -38.5799 -38.2930 -38.2930 -38.2903 -38.2903 -11.3562 -11.3562 -11.0360 -11.0360 -1.0851 -1.0851 -0.7048 -0.7048 0.7408 0.7408 0.8359 0.8359 1.2474 1.2474 1.3197 1.3197 8.9473 8.9473 9.7658 9.7658 10.8334 10.8334 12.0713 12.0713 k = 0.3400 0.1963 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2931 -38.2931 -38.2904 -38.2904 -11.3369 -11.3369 -11.0301 -11.0301 -1.1297 -1.1297 -0.7466 -0.7466 0.7274 0.7274 0.8393 0.8393 1.2399 1.2399 1.3145 1.3145 8.9134 8.9134 9.7391 9.7391 10.8087 10.8087 12.0306 12.0306 k = 0.3500 0.2021 0.3072 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2931 -38.2931 -38.2904 -38.2904 -11.3180 -11.3180 -11.0248 -11.0248 -1.1734 -1.1734 -0.7862 -0.7862 0.7142 0.7142 0.8448 0.8448 1.2320 1.2320 1.3096 1.3096 8.8801 8.8801 9.7141 9.7141 10.7821 10.7821 11.9915 11.9915 k = 0.3600 0.2078 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2932 -38.2932 -38.2905 -38.2905 -11.2995 -11.2995 -11.0200 -11.0200 -1.2159 -1.2159 -0.8235 -0.8235 0.7013 0.7013 0.8518 0.8518 1.2240 1.2240 1.3050 1.3050 8.8476 8.8476 9.6909 9.6909 10.7541 10.7541 11.9543 11.9543 k = 0.3700 0.2136 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2932 -38.2932 -38.2905 -38.2905 -11.2816 -11.2816 -11.0157 -11.0157 -1.2568 -1.2568 -0.8585 -0.8585 0.6890 0.6890 0.8602 0.8602 1.2159 1.2159 1.3005 1.3005 8.8163 8.8163 9.6696 9.6696 10.7252 10.7252 11.9191 11.9191 k = 0.3800 0.2194 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2933 -38.2933 -38.2905 -38.2905 -11.2642 -11.2642 -11.0120 -11.0120 -1.2958 -1.2958 -0.8912 -0.8912 0.6773 0.6773 0.8695 0.8695 1.2079 1.2079 1.2960 1.2960 8.7864 8.7864 9.6503 9.6503 10.6961 10.6961 11.8860 11.8860 k = 0.3900 0.2252 0.3072 ( 3490 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2933 -38.2933 -38.2906 -38.2906 -11.2476 -11.2476 -11.0089 -11.0089 -1.3326 -1.3326 -0.9216 -0.9216 0.6664 0.6664 0.8795 0.8795 1.2002 1.2002 1.2915 1.2915 8.7582 8.7582 9.6329 9.6329 10.6672 10.6672 11.8551 11.8551 k = 0.4000 0.2309 0.3072 ( 3490 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2934 -38.2934 -38.2906 -38.2906 -11.2318 -11.2318 -11.0064 -11.0064 -1.3669 -1.3669 -0.9496 -0.9496 0.6562 0.6562 0.8900 0.8900 1.1929 1.1929 1.2869 1.2869 8.7319 8.7319 9.6175 9.6175 10.6390 10.6390 11.8267 11.8267 k = 0.4100 0.2367 0.3072 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2934 -38.2934 -38.2906 -38.2906 -11.2168 -11.2168 -11.0045 -11.0045 -1.3986 -1.3986 -0.9751 -0.9751 0.6469 0.6469 0.9007 0.9007 1.1859 1.1859 1.2822 1.2822 8.7076 8.7076 9.6041 9.6041 10.6119 10.6119 11.8006 11.8006 k = 0.4200 0.2425 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2934 -38.2934 -38.2907 -38.2907 -11.2028 -11.2028 -11.0030 -11.0030 -1.4274 -1.4274 -0.9982 -0.9982 0.6385 0.6385 0.9112 0.9112 1.1795 1.1795 1.2776 1.2776 8.6855 8.6855 9.5924 9.5924 10.5865 10.5865 11.7772 11.7772 k = 0.4300 0.2483 0.3072 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2935 -38.2935 -38.2907 -38.2907 -11.1900 -11.1900 -11.0021 -11.0021 -1.4532 -1.4532 -1.0186 -1.0186 0.6310 0.6310 0.9215 0.9215 1.1735 1.1735 1.2731 1.2731 8.6657 8.6657 9.5824 9.5824 10.5630 10.5630 11.7563 11.7563 k = 0.4400 0.2540 0.3072 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2935 -38.2935 -38.2907 -38.2907 -11.1784 -11.1784 -11.0017 -11.0017 -1.4758 -1.4758 -1.0365 -1.0365 0.6244 0.6244 0.9312 0.9312 1.1682 1.1682 1.2689 1.2689 8.6483 8.6483 9.5741 9.5741 10.5419 10.5419 11.7381 11.7381 k = 0.4500 0.2598 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2935 -38.2935 -38.2907 -38.2907 -11.1682 -11.1682 -11.0016 -11.0016 -1.4952 -1.4952 -1.0517 -1.0517 0.6188 0.6188 0.9400 0.9400 1.1635 1.1635 1.2649 1.2649 8.6335 8.6335 9.5673 9.5673 10.5234 10.5234 11.7226 11.7226 k = 0.4600 0.2656 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2907 -38.2907 -11.1595 -11.1595 -11.0017 -11.0017 -1.5111 -1.5111 -1.0642 -1.0642 0.6142 0.6142 0.9477 0.9477 1.1595 1.1595 1.2614 1.2614 8.6212 8.6212 9.5619 9.5619 10.5079 10.5079 11.7098 11.7098 k = 0.4700 0.2714 0.3072 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1525 -11.1525 -11.0021 -11.0021 -1.5236 -1.5236 -1.0740 -1.0740 0.6106 0.6106 0.9541 0.9541 1.1563 1.1563 1.2585 1.2585 8.6116 8.6116 9.5578 9.5578 10.4955 10.4955 11.6998 11.6998 k = 0.4800 0.2771 0.3072 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1474 -11.1474 -11.0024 -11.0024 -1.5326 -1.5326 -1.0809 -1.0809 0.6081 0.6081 0.9588 0.9588 1.1540 1.1540 1.2564 1.2564 8.6048 8.6048 9.5550 9.5550 10.4866 10.4866 11.6927 11.6927 k = 0.4900 0.2829 0.3072 ( 3484 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1443 -11.1443 -11.0026 -11.0026 -1.5379 -1.5379 -1.0851 -1.0851 0.6065 0.6065 0.9617 0.9617 1.1525 1.1525 1.2550 1.2550 8.6006 8.6006 9.5533 9.5533 10.4812 10.4812 11.6885 11.6885 k = 0.5000 0.2887 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1432 -11.1432 -11.0027 -11.0027 -1.5397 -1.5397 -1.0865 -1.0865 0.6060 0.6060 0.9627 0.9627 1.1520 1.1520 1.2546 1.2546 8.5992 8.5992 9.5528 9.5528 10.4794 10.4794 11.6870 11.6870 k = 0.5000 0.2887 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1432 -11.1432 -11.0027 -11.0027 -1.5397 -1.5397 -1.0865 -1.0865 0.6060 0.6060 0.9627 0.9627 1.1520 1.1520 1.2546 1.2546 8.5992 8.5992 9.5528 9.5528 10.4794 10.4794 11.6870 11.6870 k = 0.4943 0.2986 0.3072 ( 3484 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1430 -11.1430 -11.0027 -11.0027 -1.5389 -1.5389 -1.0858 -1.0858 0.6016 0.6016 0.9591 0.9591 1.1540 1.1540 1.2560 1.2560 8.6032 8.6032 9.5565 9.5565 10.4813 10.4813 11.6889 11.6889 k = 0.4885 0.3086 0.3072 ( 3484 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1423 -11.1423 -11.0024 -11.0024 -1.5362 -1.5362 -1.0837 -1.0837 0.5885 0.5885 0.9485 0.9485 1.1596 1.1596 1.2601 1.2601 8.6152 8.6152 9.5675 9.5675 10.4870 10.4870 11.6945 11.6945 k = 0.4828 0.3185 0.3072 ( 3484 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1412 -11.1412 -11.0021 -11.0021 -1.5319 -1.5319 -1.0801 -1.0801 0.5672 0.5672 0.9319 0.9319 1.1676 1.1676 1.2668 1.2668 8.6350 8.6350 9.5858 9.5858 10.4966 10.4966 11.7037 11.7037 k = 0.4770 0.3285 0.3072 ( 3482 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1396 -11.1396 -11.0016 -11.0016 -1.5258 -1.5258 -1.0752 -1.0752 0.5386 0.5386 0.9102 0.9102 1.1771 1.1771 1.2755 1.2755 8.6623 8.6623 9.6112 9.6112 10.5100 10.5100 11.7167 11.7167 k = 0.4713 0.3384 0.3072 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1376 -11.1376 -11.0009 -11.0009 -1.5179 -1.5179 -1.0688 -1.0688 0.5035 0.5035 0.8841 0.8841 1.1872 1.1872 1.2860 1.2860 8.6968 8.6968 9.6433 9.6433 10.5272 10.5272 11.7334 11.7334 k = 0.4655 0.3484 0.3072 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2935 -38.2935 -38.2909 -38.2909 -11.1352 -11.1352 -11.0002 -11.0002 -1.5084 -1.5084 -1.0611 -1.0611 0.4628 0.4628 0.8542 0.8542 1.1973 1.1973 1.2976 1.2976 8.7380 8.7380 9.6817 9.6817 10.5480 10.5480 11.7537 11.7537 k = 0.4598 0.3584 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2909 -38.2909 -11.1323 -11.1323 -10.9994 -10.9994 -1.4971 -1.4971 -1.0520 -1.0520 0.4173 0.4173 0.8210 0.8210 1.2073 1.2073 1.3099 1.3099 8.7855 8.7855 9.7262 9.7262 10.5725 10.5725 11.7777 11.7777 k = 0.4540 0.3683 0.3072 ( 3490 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2910 -38.2910 -11.1291 -11.1291 -10.9984 -10.9984 -1.4841 -1.4841 -1.0416 -1.0416 0.3677 0.3677 0.7848 0.7848 1.2169 1.2169 1.3225 1.3225 8.8385 8.8385 9.7760 9.7760 10.6005 10.6005 11.8053 11.8053 k = 0.4483 0.3783 0.3072 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2910 -38.2910 -11.1254 -11.1254 -10.9975 -10.9975 -1.4695 -1.4695 -1.0300 -1.0300 0.3147 0.3147 0.7459 0.7459 1.2263 1.2263 1.3350 1.3350 8.8965 8.8965 9.8308 9.8308 10.6317 10.6317 11.8363 11.8363 k = 0.4425 0.3882 0.3072 ( 3490 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2935 -38.2935 -38.2910 -38.2910 -11.1214 -11.1214 -10.9964 -10.9964 -1.4532 -1.4532 -1.0171 -1.0171 0.2588 0.2588 0.7047 0.7047 1.2355 1.2355 1.3471 1.3471 8.9587 8.9587 9.8898 9.8898 10.6656 10.6656 11.8705 11.8705 k = 0.4368 0.3982 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2934 -38.2934 -38.2911 -38.2911 -11.1171 -11.1171 -10.9954 -10.9954 -1.4353 -1.4353 -1.0031 -1.0031 0.2006 0.2006 0.6615 0.6615 1.2444 1.2444 1.3586 1.3586 9.0243 9.0243 9.9525 9.9525 10.7019 10.7019 11.9077 11.9077 k = 0.4310 0.4081 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2934 -38.2934 -38.2912 -38.2912 -11.1125 -11.1125 -10.9944 -10.9944 -1.4158 -1.4158 -0.9880 -0.9880 0.1407 0.1407 0.6166 0.6166 1.2532 1.2532 1.3693 1.3693 9.0925 9.0925 10.0180 10.0180 10.7395 10.7395 11.9476 11.9476 k = 0.4253 0.4181 0.3072 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2934 -38.2934 -38.2912 -38.2912 -11.1075 -11.1075 -10.9934 -10.9934 -1.3947 -1.3947 -0.9719 -0.9719 0.0793 0.0793 0.5703 0.5703 1.2619 1.2619 1.3792 1.3792 9.1624 9.1624 10.0857 10.0857 10.7776 10.7776 11.9894 11.9894 k = 0.4195 0.4280 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2933 -38.2933 -38.2913 -38.2913 -11.1023 -11.1023 -10.9925 -10.9925 -1.3721 -1.3721 -0.9549 -0.9549 0.0170 0.0170 0.5231 0.5231 1.2705 1.2705 1.3880 1.3880 9.2334 9.2334 10.1548 10.1548 10.8146 10.8146 12.0325 12.0325 k = 0.4138 0.4380 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2933 -38.2933 -38.2914 -38.2914 -11.0968 -11.0968 -10.9918 -10.9918 -1.3480 -1.3480 -0.9371 -0.9371 -0.0458 -0.0458 0.4754 0.4754 1.2791 1.2791 1.3959 1.3959 9.3045 9.3045 10.2245 10.2245 10.8490 10.8490 12.0757 12.0757 k = 0.4080 0.4479 0.3072 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2933 -38.2933 -38.2914 -38.2914 -11.0912 -11.0912 -10.9911 -10.9911 -1.3225 -1.3225 -0.9187 -0.9187 -0.1088 -0.1088 0.4275 0.4275 1.2877 1.2877 1.4028 1.4028 9.3750 9.3750 10.2941 10.2941 10.8788 10.8788 12.1177 12.1177 k = 0.4023 0.4579 0.3072 ( 3494 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2915 -38.2915 -11.0853 -11.0853 -10.9907 -10.9907 -1.2956 -1.2956 -0.8997 -0.8997 -0.1717 -0.1717 0.3799 0.3799 1.2963 1.2963 1.4086 1.4086 9.4443 9.4443 10.3626 10.3626 10.9020 10.9020 12.1564 12.1564 k = 0.3966 0.4679 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2916 -38.2916 -11.0793 -11.0793 -10.9905 -10.9905 -1.2674 -1.2674 -0.8804 -0.8804 -0.2340 -0.2340 0.3330 0.3330 1.3048 1.3048 1.4133 1.4133 9.5115 9.5115 10.4294 10.4294 10.9173 10.9173 12.1898 12.1898 k = 0.3908 0.4778 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2932 -38.2932 -38.2917 -38.2917 -11.0732 -11.0732 -10.9905 -10.9905 -1.2380 -1.2380 -0.8611 -0.8611 -0.2955 -0.2955 0.2873 0.2873 1.3133 1.3133 1.4170 1.4170 9.5762 9.5762 10.4935 10.4935 10.9239 10.9239 12.2158 12.2158 k = 0.3851 0.4878 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2931 -38.2931 -38.2917 -38.2917 -11.0670 -11.0670 -10.9909 -10.9909 -1.2075 -1.2075 -0.8420 -0.8420 -0.3557 -0.3557 0.2434 0.2434 1.3217 1.3217 1.4197 1.4197 9.6376 9.6376 10.5543 10.5543 10.9221 10.9221 12.2326 12.2326 k = 0.3793 0.4977 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2931 -38.2931 -38.2918 -38.2918 -11.0608 -11.0608 -10.9916 -10.9916 -1.1760 -1.1760 -0.8234 -0.8234 -0.4143 -0.4143 0.2017 0.2017 1.3300 1.3300 1.4214 1.4214 9.6952 9.6952 10.6108 10.6108 10.9130 10.9130 12.2394 12.2394 k = 0.3736 0.5077 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2930 -38.2930 -38.2919 -38.2919 -11.0546 -11.0546 -10.9926 -10.9926 -1.1437 -1.1437 -0.8057 -0.8057 -0.4710 -0.4710 0.1628 0.1628 1.3383 1.3383 1.4220 1.4220 9.7483 9.7483 10.6623 10.6623 10.8985 10.8985 12.2370 12.2370 k = 0.3678 0.5176 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2930 -38.2930 -38.2920 -38.2920 -11.0484 -11.0484 -10.9941 -10.9941 -1.1109 -1.1109 -0.7893 -0.7893 -0.5251 -0.5251 0.1273 0.1273 1.3463 1.3463 1.4217 1.4217 9.7962 9.7962 10.7078 10.7078 10.8807 10.8807 12.2273 12.2273 k = 0.3621 0.5276 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0422 -11.0422 -10.9961 -10.9961 -1.0780 -1.0780 -0.7748 -0.7748 -0.5760 -0.5760 0.0959 0.0959 1.3542 1.3542 1.4205 1.4205 9.8382 9.8382 10.7466 10.7466 10.8620 10.8620 12.2131 12.2131 k = 0.3563 0.5375 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2921 -38.2921 -11.0362 -11.0362 -10.9985 -10.9985 -1.0457 -1.0457 -0.7629 -0.7629 -0.6227 -0.6227 0.0692 0.0692 1.3617 1.3617 1.4184 1.4184 9.8735 9.8735 10.7779 10.7779 10.8446 10.8446 12.1974 12.1974 k = 0.3506 0.5475 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2921 -38.2921 -11.0303 -11.0303 -11.0015 -11.0015 -1.0153 -1.0153 -0.7544 -0.7544 -0.6633 -0.6633 0.0478 0.0478 1.3688 1.3688 1.4156 1.4156 9.9015 9.9015 10.8012 10.8012 10.8305 10.8305 12.1827 12.1827 k = 0.3448 0.5574 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0246 -11.0246 -11.0050 -11.0050 -0.9887 -0.9887 -0.7511 -0.7511 -0.6944 -0.6944 0.0322 0.0322 1.3751 1.3751 1.4124 1.4124 9.9215 9.9215 10.8159 10.8159 10.8212 10.8212 12.1711 12.1711 k = 0.3391 0.5674 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0191 -11.0191 -11.0091 -11.0091 -0.9698 -0.9698 -0.7540 -0.7540 -0.7112 -0.7112 0.0228 0.0228 1.3799 1.3799 1.4094 1.4094 9.9333 9.9333 10.8174 10.8174 10.8224 10.8224 12.1637 12.1637 k = 0.3333 0.5774 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0137 -11.0137 -0.9628 -0.9628 -0.7570 -0.7570 -0.7155 -0.7155 0.0196 0.0196 1.3818 1.3818 1.4080 1.4080 9.9372 9.9372 10.8195 10.8195 10.8210 10.8210 12.1613 12.1613 k = 0.3333 0.5774 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0137 -11.0137 -0.9628 -0.9628 -0.7570 -0.7570 -0.7155 -0.7155 0.0196 0.0196 1.3818 1.3818 1.4080 1.4080 9.9372 9.9372 10.8195 10.8195 10.8210 10.8210 12.1613 12.1613 k = 0.3276 0.5674 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0193 -11.0193 -11.0089 -11.0089 -0.9694 -0.9694 -0.7544 -0.7544 -0.7111 -0.7111 0.0227 0.0227 1.3797 1.3797 1.4095 1.4095 9.9336 9.9336 10.8106 10.8106 10.8293 10.8293 12.1636 12.1636 k = 0.3218 0.5574 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0254 -11.0254 -11.0043 -11.0043 -0.9860 -0.9860 -0.7524 -0.7524 -0.6949 -0.6949 0.0317 0.0317 1.3742 1.3742 1.4132 1.4132 9.9236 9.9236 10.7942 10.7942 10.8439 10.8439 12.1702 12.1702 k = 0.3161 0.5475 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2921 -38.2921 -11.0322 -11.0322 -11.0001 -11.0001 -1.0077 -1.0077 -0.7555 -0.7555 -0.6668 -0.6668 0.0462 0.0462 1.3665 1.3665 1.4178 1.4178 9.9082 9.9082 10.7721 10.7721 10.8631 10.8631 12.1802 12.1802 k = 0.3103 0.5375 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2921 -38.2921 -11.0398 -11.0398 -10.9962 -10.9962 -1.0309 -1.0309 -0.7620 -0.7620 -0.6316 -0.6316 0.0656 0.0656 1.3574 1.3574 1.4226 1.4226 9.8887 9.8887 10.7455 10.7455 10.8860 10.8860 12.1923 12.1923 k = 0.3046 0.5276 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0480 -11.0480 -10.9928 -10.9928 -1.0536 -1.0536 -0.7701 -0.7701 -0.5923 -0.5923 0.0893 0.0893 1.3473 1.3473 1.4272 1.4272 9.8662 9.8662 10.7154 10.7154 10.9115 10.9115 12.2055 12.2055 k = 0.2989 0.5176 0.3072 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2920 -38.2920 -11.0571 -11.0571 -10.9898 -10.9898 -1.0746 -1.0746 -0.7787 -0.7787 -0.5505 -0.5505 0.1168 0.1168 1.3362 1.3362 1.4316 1.4316 9.8417 9.8417 10.6829 10.6829 10.9387 10.9387 12.2187 12.2187 k = 0.2931 0.5077 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2929 -38.2929 -38.2919 -38.2919 -11.0669 -11.0669 -10.9872 -10.9872 -1.0933 -1.0933 -0.7872 -0.7872 -0.5072 -0.5072 0.1475 0.1475 1.3244 1.3244 1.4355 1.4355 9.8160 9.8160 10.6490 10.6490 10.9667 10.9667 12.2309 12.2309 k = 0.2874 0.4977 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2919 -38.2919 -11.0774 -11.0774 -10.9852 -10.9852 -1.1094 -1.1094 -0.7948 -0.7948 -0.4627 -0.4627 0.1808 0.1808 1.3120 1.3120 1.4390 1.4390 9.7899 9.7899 10.6145 10.6145 10.9951 10.9951 12.2415 12.2415 k = 0.2816 0.4878 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2918 -38.2918 -11.0887 -11.0887 -10.9837 -10.9837 -1.1227 -1.1227 -0.8013 -0.8013 -0.4174 -0.4174 0.2165 0.2165 1.2991 1.2991 1.4419 1.4419 9.7638 9.7638 10.5801 10.5801 11.0232 11.0232 12.2500 12.2500 k = 0.2759 0.4778 0.3072 ( 3502 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2917 -38.2917 -11.1008 -11.1008 -10.9827 -10.9827 -1.1329 -1.1329 -0.8060 -0.8060 -0.3717 -0.3717 0.2541 0.2541 1.2857 1.2857 1.4444 1.4444 9.7382 9.7382 10.5463 10.5463 11.0507 11.0507 12.2565 12.2565 k = 0.2701 0.4679 0.3072 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5806 -38.5806 -38.2930 -38.2930 -38.2917 -38.2917 -11.1136 -11.1136 -10.9822 -10.9822 -1.1401 -1.1401 -0.8089 -0.8089 -0.3256 -0.3256 0.2932 0.2932 1.2719 1.2719 1.4462 1.4462 9.7133 9.7133 10.5137 10.5137 11.0774 11.0774 12.2608 12.2608 k = 0.2644 0.4579 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2931 -38.2931 -38.2916 -38.2916 -11.1271 -11.1271 -10.9823 -10.9823 -1.1442 -1.1442 -0.8095 -0.8095 -0.2794 -0.2794 0.3337 0.3337 1.2579 1.2579 1.4475 1.4475 9.6895 9.6895 10.4827 10.4827 11.1030 11.1030 12.2634 12.2634 k = 0.2586 0.4479 0.3072 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2931 -38.2931 -38.2915 -38.2915 -11.1414 -11.1414 -10.9830 -10.9830 -1.1451 -1.1451 -0.8077 -0.8077 -0.2331 -0.2331 0.3752 0.3752 1.2438 1.2438 1.4482 1.4482 9.6670 9.6670 10.4536 10.4536 11.1275 11.1275 12.2646 12.2646 k = 0.2529 0.4380 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2931 -38.2931 -38.2915 -38.2915 -11.1563 -11.1563 -10.9842 -10.9842 -1.1430 -1.1430 -0.8033 -0.8033 -0.1871 -0.1871 0.4175 0.4175 1.2297 1.2297 1.4483 1.4483 9.6457 9.6457 10.4267 10.4267 11.1509 11.1509 12.2642 12.2642 k = 0.2471 0.4280 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2931 -38.2931 -38.2914 -38.2914 -11.1719 -11.1719 -10.9860 -10.9860 -1.1379 -1.1379 -0.7963 -0.7963 -0.1412 -0.1412 0.4605 0.4605 1.2156 1.2156 1.4478 1.4478 9.6260 9.6260 10.4023 10.4023 11.1731 11.1731 12.2600 12.2600 k = 0.2414 0.4181 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2931 -38.2931 -38.2913 -38.2913 -11.1881 -11.1881 -10.9883 -10.9883 -1.1299 -1.1299 -0.7864 -0.7864 -0.0958 -0.0958 0.5039 0.5039 1.2019 1.2019 1.4467 1.4467 9.6077 9.6077 10.3805 10.3805 11.1943 11.1943 12.2345 12.2345 k = 0.2356 0.4081 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2931 -38.2931 -38.2912 -38.2912 -11.2050 -11.2050 -10.9912 -10.9912 -1.1190 -1.1190 -0.7737 -0.7737 -0.0508 -0.0508 0.5476 0.5476 1.1885 1.1885 1.4450 1.4450 9.5910 9.5910 10.3616 10.3616 11.2143 11.2143 12.1679 12.1679 k = 0.2299 0.3982 0.3072 ( 3526 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2930 -38.2930 -38.2912 -38.2912 -11.2223 -11.2223 -10.9946 -10.9946 -1.1054 -1.1054 -0.7581 -0.7581 -0.0064 -0.0064 0.5915 0.5915 1.1757 1.1757 1.4427 1.4427 9.5757 9.5757 10.3456 10.3456 11.2331 11.2331 12.0883 12.0883 k = 0.2241 0.3882 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5803 -38.5803 -38.2930 -38.2930 -38.2911 -38.2911 -11.2402 -11.2402 -10.9986 -10.9986 -1.0893 -1.0893 -0.7396 -0.7396 0.0373 0.0373 0.6353 0.6353 1.1636 1.1636 1.4399 1.4399 9.5619 9.5619 10.3326 10.3326 11.2508 11.2508 12.0054 12.0054 k = 0.2184 0.3783 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2930 -38.2930 -38.2910 -38.2910 -11.2586 -11.2586 -11.0030 -11.0030 -1.0707 -1.0707 -0.7181 -0.7181 0.0803 0.0803 0.6790 0.6790 1.1524 1.1524 1.4365 1.4365 9.5496 9.5496 10.3226 10.3226 11.2671 11.2671 11.9209 11.9209 k = 0.2126 0.3683 0.3072 ( 3514 PWs) bands (ev): -71.6365 -71.6365 -38.5802 -38.5802 -38.2929 -38.2929 -38.2909 -38.2909 -11.2774 -11.2774 -11.0080 -11.0080 -1.0499 -1.0499 -0.6937 -0.6937 0.1225 0.1225 0.7224 0.7224 1.1421 1.1421 1.4326 1.4326 9.5385 9.5385 10.3158 10.3158 11.2821 11.2821 11.8355 11.8355 k = 0.2069 0.3584 0.3072 ( 3518 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2929 -38.2929 -38.2908 -38.2908 -11.2965 -11.2965 -11.0134 -11.0134 -1.0272 -1.0272 -0.6664 -0.6664 0.1638 0.1638 0.7655 0.7655 1.1330 1.1330 1.4282 1.4282 9.5286 9.5286 10.3120 10.3120 11.2954 11.2954 11.7497 11.7497 k = 0.2011 0.3484 0.3072 ( 3520 PWs) bands (ev): -71.6365 -71.6365 -38.5801 -38.5801 -38.2929 -38.2929 -38.2907 -38.2907 -11.3160 -11.3160 -11.0193 -11.0193 -1.0026 -1.0026 -0.6362 -0.6362 0.2043 0.2043 0.8080 0.8080 1.1253 1.1253 1.4233 1.4233 9.5196 9.5196 10.3112 10.3112 11.3068 11.3068 11.6639 11.6639 k = 0.1954 0.3384 0.3072 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5800 -38.5800 -38.2929 -38.2929 -38.2906 -38.2906 -11.3357 -11.3357 -11.0256 -11.0256 -0.9766 -0.9766 -0.6032 -0.6032 0.2439 0.2439 0.8499 0.8499 1.1190 1.1190 1.4180 1.4180 9.5114 9.5114 10.3133 10.3133 11.3162 11.3162 11.5785 11.5785 k = 0.1897 0.3285 0.3072 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5799 -38.5799 -38.2928 -38.2928 -38.2905 -38.2905 -11.3557 -11.3557 -11.0323 -11.0323 -0.9493 -0.9493 -0.5676 -0.5676 0.2826 0.2826 0.8911 0.8911 1.1142 1.1142 1.4124 1.4124 9.5037 9.5037 10.3178 10.3178 11.3234 11.3234 11.4939 11.4939 k = 0.1839 0.3185 0.3072 ( 3508 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2928 -38.2928 -38.2904 -38.2904 -11.3758 -11.3758 -11.0393 -11.0393 -0.9210 -0.9210 -0.5293 -0.5293 0.3205 0.3205 0.9313 0.9313 1.1112 1.1112 1.4064 1.4064 9.4963 9.4963 10.3246 10.3246 11.3278 11.3278 11.4109 11.4109 k = 0.1782 0.3086 0.3072 ( 3514 PWs) bands (ev): -71.6366 -71.6366 -38.5798 -38.5798 -38.2928 -38.2928 -38.2903 -38.2903 -11.3960 -11.3960 -11.0467 -11.0467 -0.8921 -0.8921 -0.4885 -0.4885 0.3578 0.3578 0.9706 0.9706 1.1099 1.1099 1.4002 1.4002 9.4887 9.4887 10.3330 10.3330 11.3214 11.3214 11.3384 11.3384 k = 0.1724 0.2986 0.3072 ( 3514 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2927 -38.2927 -38.2902 -38.2902 -11.4163 -11.4163 -11.0543 -11.0543 -0.8628 -0.8628 -0.4453 -0.4453 0.3946 0.3946 1.0087 1.0087 1.1105 1.1105 1.3939 1.3939 9.4806 9.4806 10.3422 10.3422 11.2490 11.2490 11.3325 11.3325 k = 0.1667 0.2887 0.3072 ( 3510 PWs) bands (ev): -71.6366 -71.6366 -38.5797 -38.5797 -38.2927 -38.2927 -38.2901 -38.2901 -11.4365 -11.4365 -11.0622 -11.0622 -0.8336 -0.8336 -0.3998 -0.3998 0.4309 0.4309 1.0452 1.0452 1.1133 1.1133 1.3874 1.3874 9.4715 9.4715 10.3509 10.3509 11.1748 11.1748 11.3307 11.3307 k = 0.1609 0.2787 0.3072 ( 3518 PWs) bands (ev): -71.6366 -71.6366 -38.5796 -38.5796 -38.2927 -38.2927 -38.2900 -38.2900 -11.4567 -11.4567 -11.0703 -11.0703 -0.8047 -0.8047 -0.3521 -0.3521 0.4672 0.4672 1.0794 1.0794 1.1188 1.1188 1.3810 1.3810 9.4611 9.4611 10.3574 10.3574 11.1063 11.1063 11.3278 11.3278 k = 0.1552 0.2688 0.3072 ( 3522 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2926 -38.2926 -38.2899 -38.2899 -11.4768 -11.4768 -11.0786 -11.0786 -0.7765 -0.7765 -0.3025 -0.3025 0.5035 0.5035 1.1071 1.1071 1.1309 1.1309 1.3748 1.3748 9.4487 9.4487 10.3591 10.3591 11.0462 11.0462 11.3243 11.3243 k = 0.1494 0.2588 0.3072 ( 3526 PWs) bands (ev): -71.6366 -71.6366 -38.5795 -38.5795 -38.2926 -38.2926 -38.2898 -38.2898 -11.4966 -11.4966 -11.0870 -11.0870 -0.7492 -0.7492 -0.2511 -0.2511 0.5401 0.5401 1.1222 1.1222 1.1554 1.1554 1.3691 1.3691 9.4341 9.4341 10.3528 10.3528 10.9977 10.9977 11.3210 11.3210 k = 0.1437 0.2489 0.3072 ( 3528 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2926 -38.2926 -38.2897 -38.2897 -11.5162 -11.5162 -11.0955 -11.0955 -0.7232 -0.7232 -0.1980 -0.1980 0.5772 0.5772 1.1326 1.1326 1.1841 1.1841 1.3641 1.3641 9.4166 9.4166 10.3353 10.3353 10.9642 10.9642 11.3186 11.3186 k = 0.1379 0.2389 0.3072 ( 3536 PWs) bands (ev): -71.6366 -71.6366 -38.5794 -38.5794 -38.2925 -38.2925 -38.2897 -38.2897 -11.5356 -11.5356 -11.1041 -11.1041 -0.6986 -0.6986 -0.1435 -0.1435 0.6150 0.6150 1.1430 1.1430 1.2115 1.2115 1.3604 1.3604 9.3959 9.3959 10.3043 10.3043 10.9480 10.9480 11.3180 11.3180 k = 0.1322 0.2289 0.3072 ( 3538 PWs) bands (ev): -71.6366 -71.6366 -38.5793 -38.5793 -38.2925 -38.2925 -38.2895 -38.2895 -11.5546 -11.5546 -11.1126 -11.1126 -0.6758 -0.6758 -0.0878 -0.0878 0.6537 0.6537 1.1540 1.1540 1.2358 1.2358 1.3590 1.3590 9.3716 9.3716 10.2596 10.2596 10.9491 10.9492 11.3199 11.3199 k = 0.1264 0.2190 0.3072 ( 3538 PWs) bands (ev): -71.6367 -71.6367 -38.5792 -38.5792 -38.2925 -38.2925 -38.2894 -38.2894 -11.5731 -11.5731 -11.1212 -11.1212 -0.6548 -0.6548 -0.0311 -0.0311 0.6933 0.6933 1.1657 1.1657 1.2556 1.2556 1.3613 1.3613 9.3436 9.3436 10.2031 10.2031 10.9660 10.9660 11.3252 11.3252 k = 0.1207 0.2090 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5792 -38.5792 -38.2925 -38.2925 -38.2893 -38.2893 -11.5913 -11.5913 -11.1297 -11.1297 -0.6358 -0.6358 0.0263 0.0263 0.7338 0.7338 1.1781 1.1781 1.2694 1.2694 1.3685 1.3685 9.3116 9.3116 10.1375 10.1375 10.9957 10.9957 11.3342 11.3342 k = 0.1149 0.1991 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5791 -38.5791 -38.2924 -38.2924 -38.2892 -38.2892 -11.6089 -11.6089 -11.1381 -11.1381 -0.6189 -0.6189 0.0842 0.0842 0.7752 0.7752 1.1908 1.1908 1.2772 1.2772 1.3810 1.3810 9.2757 9.2757 10.0655 10.0655 11.0359 11.0359 11.3473 11.3473 k = 0.1092 0.1891 0.3072 ( 3530 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2924 -38.2924 -38.2891 -38.2891 -11.6260 -11.6260 -11.1463 -11.1463 -0.6039 -0.6039 0.1424 0.1424 0.8172 0.8172 1.2035 1.2035 1.2809 1.2809 1.3972 1.3972 9.2361 9.2361 9.9892 9.9892 11.0844 11.0844 11.3648 11.3648 k = 0.1034 0.1792 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5790 -38.5790 -38.2924 -38.2924 -38.2890 -38.2890 -11.6424 -11.6424 -11.1543 -11.1543 -0.5908 -0.5908 0.2004 0.2004 0.8596 0.8596 1.2158 1.2158 1.2828 1.2828 1.4152 1.4152 9.1930 9.1930 9.9102 9.9102 11.1396 11.1396 11.3866 11.3866 k = 0.0977 0.1692 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2889 -38.2889 -11.6583 -11.6583 -11.1622 -11.1622 -0.5797 -0.5797 0.2581 0.2581 0.9018 0.9018 1.2266 1.2266 1.2853 1.2853 1.4337 1.4337 9.1469 9.1469 9.8300 9.8300 11.2004 11.2004 11.4126 11.4126 k = 0.0920 0.1593 0.3072 ( 3538 PWs) bands (ev): -71.6367 -71.6367 -38.5789 -38.5789 -38.2923 -38.2923 -38.2888 -38.2888 -11.6735 -11.6735 -11.1698 -11.1698 -0.5702 -0.5702 0.3150 0.3150 0.9435 0.9435 1.2349 1.2349 1.2906 1.2906 1.4518 1.4518 9.0982 9.0982 9.7495 9.7495 11.2659 11.2659 11.4424 11.4424 k = 0.0862 0.1493 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2887 -38.2887 -11.6879 -11.6879 -11.1771 -11.1771 -0.5624 -0.5624 0.3709 0.3709 0.9840 0.9840 1.2397 1.2397 1.3001 1.3001 1.4693 1.4693 9.0475 9.0475 9.6696 9.6696 11.3354 11.3354 11.4758 11.4758 k = 0.0805 0.1394 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5788 -38.5788 -38.2923 -38.2923 -38.2886 -38.2886 -11.7016 -11.7016 -11.1841 -11.1841 -0.5560 -0.5560 0.4254 0.4254 1.0225 1.0225 1.2417 1.2417 1.3138 1.3138 1.4858 1.4858 8.9955 8.9955 9.5911 9.5911 11.4083 11.4083 11.5120 11.5120 k = 0.0747 0.1294 0.3072 ( 3530 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2923 -38.2923 -38.2886 -38.2886 -11.7145 -11.7145 -11.1907 -11.1907 -0.5509 -0.5509 0.4781 0.4781 1.0583 1.0583 1.2421 1.2421 1.3308 1.3308 1.5011 1.5011 8.9430 8.9430 9.5146 9.5146 11.4840 11.4840 11.5508 11.5508 k = 0.0690 0.1195 0.3072 ( 3534 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2923 -38.2923 -38.2885 -38.2885 -11.7266 -11.7266 -11.1970 -11.1970 -0.5469 -0.5469 0.5287 0.5287 1.0906 1.0906 1.2423 1.2423 1.3504 1.3504 1.5154 1.5154 8.8905 8.8905 9.4409 9.4409 11.5619 11.5619 11.5911 11.5911 k = 0.0632 0.1095 0.3072 ( 3544 PWs) bands (ev): -71.6367 -71.6367 -38.5787 -38.5787 -38.2922 -38.2922 -38.2884 -38.2884 -11.7378 -11.7378 -11.2028 -11.2028 -0.5438 -0.5438 0.5767 0.5767 1.1187 1.1187 1.2428 1.2428 1.3720 1.3720 1.5285 1.5285 8.8389 8.8389 9.3704 9.3704 11.6321 11.6321 11.6418 11.6418 k = 0.0575 0.0995 0.3072 ( 3548 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2884 -38.2884 -11.7482 -11.7482 -11.2083 -11.2083 -0.5416 -0.5416 0.6218 0.6218 1.1422 1.1422 1.2444 1.2444 1.3950 1.3950 1.5405 1.5405 8.7888 8.7888 9.3038 9.3038 11.6738 11.6738 11.7224 11.7224 k = 0.0517 0.0896 0.3072 ( 3556 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2883 -38.2883 -11.7576 -11.7576 -11.2133 -11.2133 -0.5400 -0.5400 0.6636 0.6636 1.1608 1.1608 1.2475 1.2475 1.4185 1.4185 1.5516 1.5516 8.7410 8.7410 9.2416 9.2416 11.7147 11.7147 11.8030 11.8030 k = 0.0460 0.0796 0.3072 ( 3556 PWs) bands (ev): -71.6367 -71.6367 -38.5786 -38.5786 -38.2922 -38.2922 -38.2883 -38.2883 -11.7661 -11.7661 -11.2178 -11.2178 -0.5389 -0.5389 0.7017 0.7017 1.1747 1.1747 1.2521 1.2521 1.4417 1.4417 1.5619 1.5619 8.6962 8.6962 9.1844 9.1844 11.7542 11.7542 11.8814 11.8814 k = 0.0402 0.0697 0.3072 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2882 -38.2882 -11.7737 -11.7737 -11.2218 -11.2218 -0.5382 -0.5382 0.7359 0.7359 1.1847 1.1847 1.2581 1.2581 1.4635 1.4635 1.5717 1.5717 8.6550 8.6550 9.1327 9.1327 11.7915 11.7915 11.9503 11.9503 k = 0.0345 0.0597 0.3072 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2882 -38.2882 -11.7802 -11.7802 -11.2254 -11.2254 -0.5378 -0.5378 0.7658 0.7658 1.1917 1.1917 1.2647 1.2647 1.4831 1.4831 1.5810 1.5810 8.6179 8.6179 9.0869 9.0869 11.8259 11.8259 11.9840 11.9840 k = 0.0287 0.0498 0.3072 ( 3548 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7858 -11.7858 -11.2284 -11.2284 -0.5376 -0.5376 0.7913 0.7913 1.1966 1.1966 1.2713 1.2713 1.4995 1.4995 1.5900 1.5900 8.5856 8.5856 9.0474 9.0474 11.8565 11.8565 11.9784 11.9784 k = 0.0230 0.0398 0.3072 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7904 -11.7904 -11.2309 -11.2309 -0.5376 -0.5376 0.8122 0.8122 1.2001 1.2001 1.2772 1.2772 1.5125 1.5125 1.5985 1.5985 8.5584 8.5584 9.0145 9.0145 11.8825 11.8825 11.9642 11.9642 k = 0.0172 0.0299 0.3072 ( 3556 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7940 -11.7940 -11.2328 -11.2328 -0.5376 -0.5376 0.8285 0.8285 1.2027 1.2027 1.2822 1.2822 1.5220 1.5220 1.6061 1.6061 8.5369 8.5369 8.9887 8.9887 11.9031 11.9031 11.9513 11.9513 k = 0.0115 0.0199 0.3072 ( 3564 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7966 -11.7966 -11.2342 -11.2342 -0.5377 -0.5377 0.8401 0.8401 1.2045 1.2045 1.2859 1.2859 1.5284 1.5284 1.6122 1.6122 8.5213 8.5213 8.9700 8.9700 11.9176 11.9176 11.9422 11.9422 k = 0.0057 0.0100 0.3072 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7981 -11.7981 -11.2350 -11.2350 -0.5378 -0.5378 0.8470 0.8470 1.2055 1.2055 1.2882 1.2882 1.5320 1.5320 1.6161 1.6161 8.5118 8.5118 8.9587 8.9587 11.9244 11.9244 11.9386 11.9386 k = 0.0000 0.0000 0.3072 ( 3568 PWs) bands (ev): -71.6368 -71.6368 -38.5785 -38.5785 -38.2922 -38.2922 -38.2881 -38.2881 -11.7987 -11.7987 -11.2353 -11.2353 -0.5378 -0.5378 0.8494 0.8494 1.2059 1.2059 1.2889 1.2889 1.5332 1.5332 1.6174 1.6174 8.5087 8.5087 8.9550 8.9550 11.9254 11.9254 11.9387 11.9387 k = 0.5000 0.2887 0.3072 ( 3488 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1432 -11.1432 -11.0027 -11.0027 -1.5397 -1.5397 -1.0865 -1.0865 0.6060 0.6060 0.9627 0.9627 1.1520 1.1520 1.2546 1.2546 8.5992 8.5992 9.5528 9.5528 10.4794 10.4794 11.6870 11.6870 k = 0.5000 0.2887 0.2958 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1434 -11.1434 -11.0026 -11.0026 -1.5396 -1.5396 -1.0855 -1.0855 0.6055 0.6055 0.9595 0.9595 1.1529 1.1529 1.2557 1.2557 8.5986 8.5986 9.5525 9.5525 10.4823 10.4823 11.6890 11.6890 k = 0.5000 0.2887 0.2844 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1439 -11.1439 -11.0020 -11.0020 -1.5393 -1.5393 -1.0823 -1.0823 0.6040 0.6040 0.9502 0.9502 1.1552 1.1552 1.2589 1.2589 8.5969 8.5969 9.5516 9.5516 10.4912 10.4912 11.6949 11.6949 k = 0.5000 0.2887 0.2730 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1448 -11.1448 -11.0012 -11.0012 -1.5387 -1.5387 -1.0770 -1.0770 0.6016 0.6016 0.9355 0.9355 1.1589 1.1589 1.2637 1.2637 8.5943 8.5943 9.5500 9.5500 10.5057 10.5057 11.7046 11.7046 k = 0.5000 0.2887 0.2616 ( 3492 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1460 -11.1460 -11.0000 -11.0000 -1.5378 -1.5378 -1.0697 -1.0697 0.5983 0.5983 0.9164 0.9164 1.1636 1.1636 1.2694 1.2694 8.5909 8.5909 9.5478 9.5478 10.5254 10.5254 11.7179 11.7179 k = 0.5000 0.2887 0.2503 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1475 -11.1475 -10.9986 -10.9986 -1.5365 -1.5365 -1.0605 -1.0605 0.5942 0.5942 0.8939 0.8939 1.1690 1.1690 1.2755 1.2755 8.5873 8.5873 9.5448 9.5448 10.5497 10.5497 11.7348 11.7348 k = 0.5000 0.2887 0.2389 ( 3482 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2907 -38.2907 -11.1492 -11.1492 -10.9969 -10.9969 -1.5350 -1.5350 -1.0496 -1.0496 0.5893 0.5893 0.8687 0.8687 1.1749 1.1749 1.2814 1.2814 8.5837 8.5837 9.5412 9.5412 10.5776 10.5776 11.7548 11.7548 k = 0.5000 0.2887 0.2275 ( 3486 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2907 -38.2907 -11.1512 -11.1512 -10.9950 -10.9950 -1.5331 -1.5331 -1.0371 -1.0371 0.5837 0.5837 0.8415 0.8415 1.1813 1.1813 1.2866 1.2866 8.5805 8.5805 9.5370 9.5370 10.6077 10.6077 11.7780 11.7780 k = 0.5000 0.2887 0.2161 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1533 -11.1533 -10.9930 -10.9930 -1.5307 -1.5307 -1.0231 -1.0231 0.5776 0.5776 0.8130 0.8130 1.1878 1.1878 1.2909 1.2909 8.5780 8.5780 9.5326 9.5326 10.6387 10.6387 11.8045 11.8045 k = 0.5000 0.2887 0.2048 ( 3500 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1556 -11.1556 -10.9908 -10.9908 -1.5280 -1.5280 -1.0080 -1.0080 0.5710 0.5710 0.7836 0.7836 1.1945 1.1945 1.2941 1.2941 8.5764 8.5764 9.5284 9.5284 10.6687 10.6687 11.8347 11.8347 k = 0.5000 0.2887 0.1934 ( 3500 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1580 -11.1580 -10.9885 -10.9885 -1.5248 -1.5248 -0.9918 -0.9918 0.5639 0.5639 0.7538 0.7538 1.2009 1.2009 1.2963 1.2963 8.5760 8.5760 9.5248 9.5248 10.6956 10.6956 11.8692 11.8692 k = 0.5000 0.2887 0.1820 ( 3500 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1604 -11.1604 -10.9862 -10.9862 -1.5212 -1.5212 -0.9748 -0.9748 0.5564 0.5564 0.7241 0.7241 1.2069 1.2069 1.2975 1.2975 8.5768 8.5768 9.5223 9.5223 10.7174 10.7174 11.9086 11.9086 k = 0.5000 0.2887 0.1706 ( 3496 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1628 -11.1628 -10.9839 -10.9839 -1.5171 -1.5171 -0.9573 -0.9573 0.5486 0.5486 0.6949 0.6949 1.2122 1.2122 1.2980 1.2980 8.5789 8.5789 9.5216 9.5216 10.7323 10.7323 11.9539 11.9539 k = 0.5000 0.2887 0.1593 ( 3500 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1652 -11.1652 -10.9816 -10.9816 -1.5128 -1.5128 -0.9394 -0.9394 0.5404 0.5404 0.6666 0.6666 1.2162 1.2162 1.2982 1.2982 8.5820 8.5820 9.5230 9.5230 10.7385 10.7385 12.0057 12.0057 k = 0.5000 0.2887 0.1479 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1676 -11.1676 -10.9793 -10.9793 -1.5081 -1.5081 -0.9214 -0.9214 0.5316 0.5316 0.6398 0.6398 1.2187 1.2187 1.2985 1.2985 8.5861 8.5861 9.5273 9.5273 10.7350 10.7350 12.0646 12.0646 k = 0.5000 0.2887 0.1365 ( 3506 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1699 -11.1699 -10.9771 -10.9771 -1.5032 -1.5032 -0.9035 -0.9035 0.5221 0.5221 0.6150 0.6150 1.2192 1.2192 1.2993 1.2993 8.5909 8.5909 9.5349 9.5349 10.7215 10.7215 12.1307 12.1307 k = 0.5000 0.2887 0.1251 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1721 -11.1721 -10.9750 -10.9750 -1.4981 -1.4981 -0.8860 -0.8860 0.5115 0.5115 0.5928 0.5928 1.2177 1.2177 1.3010 1.3010 8.5962 8.5962 9.5463 9.5463 10.6980 10.6980 12.2037 12.2037 k = 0.5000 0.2887 0.1138 ( 3504 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1742 -11.1742 -10.9730 -10.9730 -1.4929 -1.4929 -0.8691 -0.8691 0.4997 0.4997 0.5739 0.5739 1.2143 1.2143 1.3035 1.3035 8.6017 8.6017 9.5618 9.5618 10.6655 10.6655 12.2830 12.2830 k = 0.5000 0.2887 0.1024 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1761 -11.1761 -10.9712 -10.9712 -1.4877 -1.4877 -0.8530 -0.8530 0.4866 0.4866 0.5584 0.5584 1.2093 1.2093 1.3067 1.3067 8.6072 8.6072 9.5816 9.5816 10.6250 10.6250 12.3677 12.3677 k = 0.5000 0.2887 0.0910 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1779 -11.1779 -10.9695 -10.9695 -1.4827 -1.4827 -0.8380 -0.8380 0.4726 0.4726 0.5462 0.5462 1.2032 1.2032 1.3103 1.3103 8.6124 8.6124 9.6059 9.6059 10.5781 10.5781 12.4567 12.4567 k = 0.5000 0.2887 0.0796 ( 3508 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1795 -11.1795 -10.9680 -10.9680 -1.4779 -1.4779 -0.8242 -0.8242 0.4585 0.4585 0.5367 0.5367 1.1966 1.1966 1.3139 1.3139 8.6172 8.6172 9.6344 9.6344 10.5261 10.5261 12.5080 12.5080 k = 0.5000 0.2887 0.0683 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1810 -11.1810 -10.9666 -10.9666 -1.4735 -1.4735 -0.8119 -0.8119 0.4451 0.4451 0.5294 0.5294 1.1898 1.1898 1.3175 1.3175 8.6214 8.6214 9.6669 9.6669 10.4709 10.4709 12.4861 12.4861 k = 0.5000 0.2887 0.0569 ( 3512 PWs) bands (ev): -71.6365 -71.6365 -38.5804 -38.5804 -38.2936 -38.2936 -38.2908 -38.2908 -11.1822 -11.1822 -10.9654 -10.9654 -1.4695 -1.4695 -0.8012 -0.8012 0.4330 0.4330 0.5237 0.5237 1.1834 1.1834 1.3207 1.3207 8.6250 8.6250 9.7025 9.7025 10.4142 10.4142 12.4673 12.4673 k = 0.5000 0.2887 0.0455 ( 3524 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1832 -11.1832 -10.9645 -10.9645 -1.4661 -1.4661 -0.7922 -0.7922 0.4228 0.4228 0.5193 0.5193 1.1776 1.1776 1.3235 1.3235 8.6279 8.6279 9.7401 9.7401 10.3583 10.3583 12.4518 12.4518 k = 0.5000 0.2887 0.0341 ( 3528 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1840 -11.1840 -10.9637 -10.9637 -1.4634 -1.4634 -0.7852 -0.7852 0.4145 0.4145 0.5160 0.5160 1.1728 1.1728 1.3258 1.3258 8.6301 8.6301 9.7775 9.7775 10.3059 10.3059 12.4396 12.4396 k = 0.5000 0.2887 0.0228 ( 3536 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1846 -11.1846 -10.9632 -10.9632 -1.4614 -1.4614 -0.7800 -0.7800 0.4086 0.4086 0.5138 0.5138 1.1692 1.1692 1.3275 1.3275 8.6317 8.6317 9.8113 9.8113 10.2610 10.2610 12.4308 12.4308 k = 0.5000 0.2887 0.0114 ( 3538 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2909 -38.2909 -11.1849 -11.1849 -10.9629 -10.9629 -1.4601 -1.4601 -0.7769 -0.7769 0.4049 0.4049 0.5124 0.5124 1.1670 1.1670 1.3285 1.3285 8.6326 8.6326 9.8362 9.8362 10.2294 10.2294 12.4255 12.4255 k = 0.5000 0.2887-0.0000 ( 3538 PWs) bands (ev): -71.6365 -71.6365 -38.5805 -38.5805 -38.2937 -38.2937 -38.2908 -38.2908 -11.1850 -11.1850 -10.9627 -10.9627 -1.4597 -1.4597 -0.7759 -0.7759 0.4037 0.4037 0.5120 0.5120 1.1662 1.1662 1.3289 1.3289 8.6330 8.6330 9.8455 9.8455 10.2177 10.2177 12.4238 12.4238 k = 0.3333 0.5774-0.0000 ( 3498 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0164 -11.0164 -11.0160 -11.0160 -1.1189 -1.1189 -0.4713 -0.4713 -0.4224 -0.4224 0.2626 0.2626 0.9399 0.9399 0.9566 0.9566 9.3337 9.3337 11.5941 11.5941 11.6432 11.6432 11.6671 11.6671 k = 0.3333 0.5774 0.0114 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0164 -11.0164 -11.0160 -11.0160 -1.1185 -1.1185 -0.4725 -0.4725 -0.4237 -0.4237 0.2618 0.2618 0.9416 0.9416 0.9584 0.9584 9.3356 9.3356 11.5950 11.5950 11.6397 11.6397 11.6635 11.6635 k = 0.3333 0.5774 0.0228 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0163 -11.0163 -11.0160 -11.0160 -1.1172 -1.1172 -0.4762 -0.4762 -0.4275 -0.4275 0.2596 0.2596 0.9468 0.9468 0.9637 0.9637 9.3413 9.3413 11.5978 11.5978 11.6293 11.6293 11.6529 11.6529 k = 0.3333 0.5774 0.0341 ( 3519 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0163 -11.0163 -11.0160 -11.0160 -1.1150 -1.1150 -0.4822 -0.4822 -0.4338 -0.4338 0.2560 0.2560 0.9554 0.9554 0.9725 0.9725 9.3507 9.3507 11.6021 11.6021 11.6123 11.6123 11.6360 11.6360 k = 0.3333 0.5774 0.0455 ( 3519 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0162 -11.0162 -11.0159 -11.0159 -1.1119 -1.1119 -0.4904 -0.4904 -0.4423 -0.4423 0.2509 0.2509 0.9670 0.9670 0.9845 0.9845 9.3637 9.3637 11.5891 11.5891 11.6027 11.6027 11.6185 11.6185 k = 0.3333 0.5774 0.0569 ( 3513 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0162 -11.0162 -11.0158 -11.0158 -1.1080 -1.1080 -0.5006 -0.5006 -0.4528 -0.4528 0.2445 0.2445 0.9816 0.9816 0.9994 0.9994 9.3801 9.3801 11.5604 11.5604 11.5787 11.5787 11.6220 11.6220 k = 0.3333 0.5774 0.0683 ( 3513 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0161 -11.0161 -11.0158 -11.0158 -1.1033 -1.1033 -0.5126 -0.5126 -0.4652 -0.4652 0.2367 0.2367 0.9988 0.9988 1.0170 1.0170 9.3999 9.3999 11.5268 11.5268 11.5446 11.5446 11.6326 11.6326 k = 0.3333 0.5774 0.0796 ( 3513 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0160 -11.0160 -11.0157 -11.0157 -1.0979 -1.0979 -0.5260 -0.5260 -0.4790 -0.4790 0.2278 0.2278 1.0182 1.0182 1.0370 1.0370 9.4227 9.4227 11.4890 11.4890 11.5058 11.5058 11.6458 11.6458 k = 0.3333 0.5774 0.0910 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0159 -11.0159 -11.0156 -11.0156 -1.0917 -1.0917 -0.5405 -0.5405 -0.4941 -0.4941 0.2178 0.2178 1.0396 1.0396 1.0589 1.0589 9.4484 9.4484 11.4478 11.4478 11.4634 11.4634 11.6614 11.6614 k = 0.3333 0.5774 0.1024 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0158 -11.0158 -11.0155 -11.0155 -1.0849 -1.0849 -0.5561 -0.5561 -0.5101 -0.5101 0.2067 0.2067 1.0625 1.0625 1.0824 1.0824 9.4766 9.4766 11.4039 11.4039 11.4183 11.4183 11.6793 11.6793 k = 0.3333 0.5774 0.1138 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0157 -11.0157 -11.0153 -11.0153 -1.0775 -1.0775 -0.5722 -0.5722 -0.5267 -0.5267 0.1948 0.1948 1.0867 1.0867 1.1071 1.1071 9.5069 9.5069 11.3581 11.3581 11.3712 11.3712 11.6994 11.6994 k = 0.3333 0.5774 0.1251 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0155 -11.0155 -11.0152 -11.0152 -1.0696 -1.0696 -0.5887 -0.5887 -0.5437 -0.5437 0.1821 0.1821 1.1116 1.1116 1.1326 1.1326 9.5392 9.5392 11.3111 11.3111 11.3230 11.3230 11.7219 11.7219 k = 0.3333 0.5774 0.1365 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0154 -11.0154 -11.0151 -11.0151 -1.0612 -1.0612 -0.6054 -0.6054 -0.5608 -0.5608 0.1688 0.1688 1.1370 1.1370 1.1585 1.1585 9.5728 9.5728 11.2635 11.2635 11.2742 11.2742 11.7466 11.7466 k = 0.3333 0.5774 0.1479 ( 3501 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0153 -11.0153 -11.0149 -11.0149 -1.0525 -1.0525 -0.6220 -0.6220 -0.5778 -0.5778 0.1551 0.1551 1.1626 1.1626 1.1846 1.1846 9.6074 9.6074 11.2161 11.2161 11.2256 11.2256 11.7736 11.7736 k = 0.3333 0.5774 0.1593 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0151 -11.0151 -11.0148 -11.0148 -1.0436 -1.0436 -0.6382 -0.6382 -0.5944 -0.5944 0.1411 0.1411 1.1879 1.1879 1.2105 1.2105 9.6426 9.6426 11.1693 11.1693 11.1777 11.1777 11.8028 11.8028 k = 0.3333 0.5774 0.1706 ( 3507 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0150 -11.0150 -11.0147 -11.0147 -1.0345 -1.0345 -0.6540 -0.6540 -0.6105 -0.6105 0.1270 0.1270 1.2127 1.2127 1.2358 1.2358 9.6778 9.6778 11.1238 11.1238 11.1312 11.1312 11.8340 11.8340 k = 0.3333 0.5774 0.1820 ( 3510 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0149 -11.0149 -11.0145 -11.0145 -1.0254 -1.0254 -0.6690 -0.6690 -0.6259 -0.6259 0.1130 0.1130 1.2367 1.2367 1.2602 1.2602 9.7126 9.7126 11.0800 11.0800 11.0865 11.0865 11.8670 11.8670 k = 0.3333 0.5774 0.1934 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0148 -11.0148 -11.0144 -11.0144 -1.0164 -1.0164 -0.6833 -0.6833 -0.6405 -0.6405 0.0993 0.0993 1.2595 1.2595 1.2835 1.2835 9.7464 9.7464 11.0384 11.0384 11.0440 11.0440 11.9016 11.9016 k = 0.3333 0.5774 0.2048 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0146 -11.0146 -11.0143 -11.0143 -1.0077 -1.0077 -0.6965 -0.6965 -0.6540 -0.6540 0.0861 0.0861 1.2811 1.2811 1.3055 1.3055 9.7788 9.7788 10.9994 10.9994 11.0043 11.0043 11.9372 11.9372 k = 0.3333 0.5774 0.2161 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0145 -11.0145 -11.0142 -11.0142 -0.9994 -0.9994 -0.7087 -0.7087 -0.6664 -0.6664 0.0736 0.0736 1.3010 1.3010 1.3258 1.3258 9.8092 9.8092 10.9636 10.9636 10.9677 10.9677 11.9733 11.9733 k = 0.3333 0.5774 0.2275 ( 3528 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2929 -38.2929 -38.2922 -38.2922 -11.0144 -11.0144 -11.0141 -11.0141 -0.9916 -0.9916 -0.7197 -0.7197 -0.6776 -0.6776 0.0619 0.0619 1.3191 1.3191 1.3442 1.3442 9.8373 9.8373 10.9311 10.9311 10.9346 10.9346 12.0091 12.0091 k = 0.3333 0.5774 0.2389 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0143 -11.0143 -11.0140 -11.0140 -0.9844 -0.9844 -0.7294 -0.7294 -0.6874 -0.6874 0.0514 0.0514 1.3352 1.3352 1.3606 1.3606 9.8626 9.8626 10.9023 10.9023 10.9053 10.9053 12.0436 12.0436 k = 0.3333 0.5774 0.2503 ( 3519 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0142 -11.0142 -11.0139 -11.0139 -0.9781 -0.9781 -0.7377 -0.7377 -0.6959 -0.6959 0.0421 0.0421 1.3492 1.3492 1.3748 1.3748 9.8846 9.8846 10.8775 10.8775 10.8800 10.8800 12.0758 12.0758 k = 0.3333 0.5774 0.2616 ( 3516 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0142 -11.0142 -11.0138 -11.0138 -0.9728 -0.9728 -0.7446 -0.7446 -0.7028 -0.7028 0.0342 0.0342 1.3608 1.3608 1.3866 1.3866 9.9032 9.9032 10.8568 10.8568 10.8590 10.8590 12.1044 12.1044 k = 0.3333 0.5774 0.2730 ( 3513 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0138 -11.0138 -0.9685 -0.9685 -0.7500 -0.7500 -0.7083 -0.7083 0.0279 0.0279 1.3699 1.3699 1.3959 1.3959 9.9179 9.9179 10.8406 10.8406 10.8425 10.8425 12.1283 12.1283 k = 0.3333 0.5774 0.2844 ( 3519 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0137 -11.0137 -0.9653 -0.9653 -0.7539 -0.7539 -0.7123 -0.7123 0.0234 0.0234 1.3765 1.3765 1.4026 1.4026 9.9286 9.9286 10.8289 10.8289 10.8306 10.8306 12.1463 12.1463 k = 0.3333 0.5774 0.2958 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0137 -11.0137 -0.9634 -0.9634 -0.7563 -0.7563 -0.7147 -0.7147 0.0206 0.0206 1.3805 1.3805 1.4067 1.4067 9.9350 9.9350 10.8219 10.8219 10.8234 10.8234 12.1575 12.1575 k = 0.3333 0.5774 0.3072 ( 3522 PWs) bands (ev): -71.6365 -71.6365 -38.5807 -38.5807 -38.2928 -38.2928 -38.2922 -38.2922 -11.0141 -11.0141 -11.0137 -11.0137 -0.9628 -0.9628 -0.7570 -0.7570 -0.7155 -0.7155 0.0196 0.0196 1.3818 1.3818 1.4080 1.4080 9.9372 9.9372 10.8195 10.8195 10.8210 10.8210 12.1613 12.1613 Writing output data file MgCl2.save init_run : 0.23s CPU 0.50s WALL ( 1 calls) electrons : 74.61s CPU 76.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 74.61s CPU 76.80s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 364 calls) cegterg : 69.25s CPU 70.35s WALL ( 557 calls) Called by sum_band: Called by *egterg: h_psi : 38.12s CPU 39.32s WALL ( 8659 calls) s_psi : 1.40s CPU 1.55s WALL ( 8659 calls) g_psi : 0.12s CPU 0.13s WALL ( 7738 calls) cdiaghg : 27.25s CPU 27.26s WALL ( 8102 calls) cegterg:over : 2.26s CPU 2.24s WALL ( 7738 calls) cegterg:upda : 1.86s CPU 1.81s WALL ( 7738 calls) cegterg:last : 1.08s CPU 1.08s WALL ( 1285 calls) cdiaghg:chol : 1.30s CPU 1.43s WALL ( 8102 calls) cdiaghg:inve : 0.54s CPU 0.56s WALL ( 8102 calls) cdiaghg:para : 1.78s CPU 1.70s WALL ( 16204 calls) Called by h_psi: h_psi:vloc : 34.30s CPU 35.39s WALL ( 8659 calls) h_psi:vnl : 3.72s CPU 3.84s WALL ( 8659 calls) add_vuspsi : 1.94s CPU 2.00s WALL ( 8659 calls) General routines calbec : 1.76s CPU 1.82s WALL ( 8659 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.20s CPU 33.27s WALL ( 495472 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.14s WALL ( 728 calls) Parallel routines fft_scatter : 12.62s CPU 12.96s WALL ( 495495 calls) PWSCF : 1m25.68s CPU 1m51.30s WALL This run was terminated on: 17: 0: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=