Program PWSCF v.5.1.1 starts on 6Oct2015 at 7:31:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AuCN.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 10 3 1018 264 45 Max 25 11 4 1027 281 50 Sum 1159 499 151 48945 13163 2261 bravais-lattice index = 14 lattice parameter (alat) = 6.3166 a.u. unit-cell volume = 331.8663 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.316598 celldm(2)= 1.000000 celldm(3)= 1.520487 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 1.520487 ) 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 0.657684 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 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 = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 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. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 402 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0090909 0.0052486 -0.0000000), wk = 0.0024876 k( 3) = ( 0.0181818 0.0104973 -0.0000000), wk = 0.0024876 k( 4) = ( 0.0272727 0.0157459 -0.0000000), wk = 0.0024876 k( 5) = ( 0.0363636 0.0209946 -0.0000000), wk = 0.0024876 k( 6) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0024876 k( 7) = ( 0.0545455 0.0314918 -0.0000000), wk = 0.0024876 k( 8) = ( 0.0636364 0.0367405 -0.0000000), wk = 0.0024876 k( 9) = ( 0.0727273 0.0419891 -0.0000000), wk = 0.0024876 k( 10) = ( 0.0818182 0.0472377 -0.0000000), wk = 0.0024876 k( 11) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0024876 k( 12) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0024876 k( 13) = ( 0.1090909 0.0629837 -0.0000000), wk = 0.0024876 k( 14) = ( 0.1181818 0.0682323 -0.0000000), wk = 0.0024876 k( 15) = ( 0.1272727 0.0734809 -0.0000000), wk = 0.0024876 k( 16) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0024876 k( 17) = ( 0.1454545 0.0839782 -0.0000000), wk = 0.0024876 k( 18) = ( 0.1545455 0.0892269 -0.0000000), wk = 0.0024876 k( 19) = ( 0.1636364 0.0944755 -0.0000000), wk = 0.0024876 k( 20) = ( 0.1727273 0.0997241 -0.0000000), wk = 0.0024876 k( 21) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0024876 k( 22) = ( 0.1909091 0.1102214 -0.0000000), wk = 0.0024876 k( 23) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0024876 k( 24) = ( 0.2090909 0.1207187 -0.0000000), wk = 0.0024876 k( 25) = ( 0.2181818 0.1259673 -0.0000000), wk = 0.0024876 k( 26) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0024876 k( 27) = ( 0.2363636 0.1364646 -0.0000000), wk = 0.0024876 k( 28) = ( 0.2454545 0.1417133 -0.0000000), wk = 0.0024876 k( 29) = ( 0.2545455 0.1469619 -0.0000000), wk = 0.0024876 k( 30) = ( 0.2636364 0.1522105 -0.0000000), wk = 0.0024876 k( 31) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0024876 k( 32) = ( 0.2818182 0.1627078 -0.0000000), wk = 0.0024876 k( 33) = ( 0.2909091 0.1679564 -0.0000000), wk = 0.0024876 k( 34) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0024876 k( 35) = ( 0.3090909 0.1784537 -0.0000000), wk = 0.0024876 k( 36) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0024876 k( 37) = ( 0.3272727 0.1889510 -0.0000000), wk = 0.0024876 k( 38) = ( 0.3363636 0.1941996 -0.0000000), wk = 0.0024876 k( 39) = ( 0.3454546 0.1994483 -0.0000000), wk = 0.0024876 k( 40) = ( 0.3545454 0.2046969 -0.0000000), wk = 0.0024876 k( 41) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0024876 k( 42) = ( 0.3727273 0.2151942 -0.0000000), wk = 0.0024876 k( 43) = ( 0.3818182 0.2204428 -0.0000000), wk = 0.0024876 k( 44) = ( 0.3909091 0.2256915 -0.0000000), wk = 0.0024876 k( 45) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0024876 k( 46) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0024876 k( 47) = ( 0.4181818 0.2414374 -0.0000000), wk = 0.0024876 k( 48) = ( 0.4272727 0.2466860 -0.0000000), wk = 0.0024876 k( 49) = ( 0.4363636 0.2519347 -0.0000000), wk = 0.0024876 k( 50) = ( 0.4454546 0.2571833 -0.0000000), wk = 0.0024876 k( 51) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0024876 k( 52) = ( 0.4636364 0.2676806 -0.0000000), wk = 0.0024876 k( 53) = ( 0.4727273 0.2729292 -0.0000000), wk = 0.0024876 k( 54) = ( 0.4818182 0.2781779 -0.0000000), wk = 0.0024876 k( 55) = ( 0.4909091 0.2834265 -0.0000000), wk = 0.0024876 k( 56) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 57) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 58) = ( 0.4947917 0.2976962 -0.0000000), wk = 0.0024876 k( 59) = ( 0.4895833 0.3067173 -0.0000000), wk = 0.0024876 k( 60) = ( 0.4843750 0.3157384 -0.0000000), wk = 0.0024876 k( 61) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0024876 k( 62) = ( 0.4739583 0.3337806 -0.0000000), wk = 0.0024876 k( 63) = ( 0.4687500 0.3428017 -0.0000000), wk = 0.0024876 k( 64) = ( 0.4635417 0.3518228 -0.0000000), wk = 0.0024876 k( 65) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0024876 k( 66) = ( 0.4531250 0.3698650 -0.0000000), wk = 0.0024876 k( 67) = ( 0.4479167 0.3788861 -0.0000000), wk = 0.0024876 k( 68) = ( 0.4427083 0.3879072 -0.0000000), wk = 0.0024876 k( 69) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0024876 k( 70) = ( 0.4322917 0.4059494 -0.0000000), wk = 0.0024876 k( 71) = ( 0.4270833 0.4149705 -0.0000000), wk = 0.0024876 k( 72) = ( 0.4218750 0.4239916 -0.0000000), wk = 0.0024876 k( 73) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0024876 k( 74) = ( 0.4114583 0.4420338 -0.0000000), wk = 0.0024876 k( 75) = ( 0.4062500 0.4510549 -0.0000000), wk = 0.0024876 k( 76) = ( 0.4010417 0.4600760 -0.0000000), wk = 0.0024876 k( 77) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0024876 k( 78) = ( 0.3906250 0.4781182 -0.0000000), wk = 0.0024876 k( 79) = ( 0.3854167 0.4871393 -0.0000000), wk = 0.0024876 k( 80) = ( 0.3802083 0.4961604 -0.0000000), wk = 0.0024876 k( 81) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0024876 k( 82) = ( 0.3697917 0.5142026 -0.0000000), wk = 0.0024876 k( 83) = ( 0.3645833 0.5232237 -0.0000000), wk = 0.0024876 k( 84) = ( 0.3593750 0.5322448 -0.0000000), wk = 0.0024876 k( 85) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0024876 k( 86) = ( 0.3489583 0.5502870 -0.0000000), wk = 0.0024876 k( 87) = ( 0.3437500 0.5593081 -0.0000000), wk = 0.0024876 k( 88) = ( 0.3385417 0.5683292 -0.0000000), wk = 0.0024876 k( 89) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 90) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 91) = ( 0.3280423 0.5681860 -0.0000000), wk = 0.0024876 k( 92) = ( 0.3227513 0.5590217 -0.0000000), wk = 0.0024876 k( 93) = ( 0.3174603 0.5498574 -0.0000000), wk = 0.0024876 k( 94) = ( 0.3121693 0.5406931 -0.0000000), wk = 0.0024876 k( 95) = ( 0.3068783 0.5315288 -0.0000000), wk = 0.0024876 k( 96) = ( 0.3015873 0.5223645 -0.0000000), wk = 0.0024876 k( 97) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0024876 k( 98) = ( 0.2910053 0.5040359 -0.0000000), wk = 0.0024876 k( 99) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0024876 k( 100) = ( 0.2804233 0.4857074 -0.0000000), wk = 0.0024876 k( 101) = ( 0.2751323 0.4765431 -0.0000000), wk = 0.0024876 k( 102) = ( 0.2698413 0.4673788 -0.0000000), wk = 0.0024876 k( 103) = ( 0.2645503 0.4582145 -0.0000000), wk = 0.0024876 k( 104) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0024876 k( 105) = ( 0.2539683 0.4398859 -0.0000000), wk = 0.0024876 k( 106) = ( 0.2486772 0.4307216 -0.0000000), wk = 0.0024876 k( 107) = ( 0.2433862 0.4215573 -0.0000000), wk = 0.0024876 k( 108) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0024876 k( 109) = ( 0.2328042 0.4032288 -0.0000000), wk = 0.0024876 k( 110) = ( 0.2275132 0.3940645 -0.0000000), wk = 0.0024876 k( 111) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0024876 k( 112) = ( 0.2169312 0.3757359 -0.0000000), wk = 0.0024876 k( 113) = ( 0.2116402 0.3665716 -0.0000000), wk = 0.0024876 k( 114) = ( 0.2063492 0.3574073 -0.0000000), wk = 0.0024876 k( 115) = ( 0.2010582 0.3482430 -0.0000000), wk = 0.0024876 k( 116) = ( 0.1957672 0.3390787 -0.0000000), wk = 0.0024876 k( 117) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0024876 k( 118) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0024876 k( 119) = ( 0.1798942 0.3115859 -0.0000000), wk = 0.0024876 k( 120) = ( 0.1746032 0.3024216 -0.0000000), wk = 0.0024876 k( 121) = ( 0.1693122 0.2932573 -0.0000000), wk = 0.0024876 k( 122) = ( 0.1640212 0.2840930 -0.0000000), wk = 0.0024876 k( 123) = ( 0.1587302 0.2749287 -0.0000000), wk = 0.0024876 k( 124) = ( 0.1534391 0.2657644 -0.0000000), wk = 0.0024876 k( 125) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0024876 k( 126) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0024876 k( 127) = ( 0.1375661 0.2382715 -0.0000000), wk = 0.0024876 k( 128) = ( 0.1322751 0.2291072 -0.0000000), wk = 0.0024876 k( 129) = ( 0.1269841 0.2199430 -0.0000000), wk = 0.0024876 k( 130) = ( 0.1216931 0.2107787 -0.0000000), wk = 0.0024876 k( 131) = ( 0.1164021 0.2016144 -0.0000000), wk = 0.0024876 k( 132) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0024876 k( 133) = ( 0.1058201 0.1832858 -0.0000000), wk = 0.0024876 k( 134) = ( 0.1005291 0.1741215 -0.0000000), wk = 0.0024876 k( 135) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0024876 k( 136) = ( 0.0899471 0.1557929 -0.0000000), wk = 0.0024876 k( 137) = ( 0.0846561 0.1466286 -0.0000000), wk = 0.0024876 k( 138) = ( 0.0793651 0.1374644 -0.0000000), wk = 0.0024876 k( 139) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0024876 k( 140) = ( 0.0687831 0.1191358 -0.0000000), wk = 0.0024876 k( 141) = ( 0.0634921 0.1099715 -0.0000000), wk = 0.0024876 k( 142) = ( 0.0582011 0.1008072 -0.0000000), wk = 0.0024876 k( 143) = ( 0.0529101 0.0916429 -0.0000000), wk = 0.0024876 k( 144) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0024876 k( 145) = ( 0.0423280 0.0733143 -0.0000000), wk = 0.0024876 k( 146) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0024876 k( 147) = ( 0.0317460 0.0549857 -0.0000000), wk = 0.0024876 k( 148) = ( 0.0264550 0.0458215 -0.0000000), wk = 0.0024876 k( 149) = ( 0.0211640 0.0366572 -0.0000000), wk = 0.0024876 k( 150) = ( 0.0158730 0.0274929 -0.0000000), wk = 0.0024876 k( 151) = ( 0.0105820 0.0183286 -0.0000000), wk = 0.0024876 k( 152) = ( 0.0052910 0.0091643 -0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0106078), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0212156), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0318234), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0424312), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0530390), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0636468), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.0742546), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.0848625), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.0954703), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1060781), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1166859), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1272937), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.1379015), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.1485093), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.1591171), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.1697249), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.1803327), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.1909405), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.2015483), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.2121561), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.2227639), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.2333717), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.2439795), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.2545874), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.2651952), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.2758030), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.2864108), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.2970186), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.3076264), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.3182342), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.3288420), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.3288420), wk = 0.0024876 k( 187) = ( 0.0090909 0.0052486 0.3288420), wk = 0.0024876 k( 188) = ( 0.0181818 0.0104973 0.3288420), wk = 0.0024876 k( 189) = ( 0.0272727 0.0157459 0.3288420), wk = 0.0024876 k( 190) = ( 0.0363636 0.0209946 0.3288420), wk = 0.0024876 k( 191) = ( 0.0454546 0.0262432 0.3288420), wk = 0.0024876 k( 192) = ( 0.0545455 0.0314918 0.3288420), wk = 0.0024876 k( 193) = ( 0.0636364 0.0367405 0.3288420), wk = 0.0024876 k( 194) = ( 0.0727273 0.0419891 0.3288420), wk = 0.0024876 k( 195) = ( 0.0818182 0.0472377 0.3288420), wk = 0.0024876 k( 196) = ( 0.0909091 0.0524864 0.3288420), wk = 0.0024876 k( 197) = ( 0.1000000 0.0577350 0.3288420), wk = 0.0024876 k( 198) = ( 0.1090909 0.0629837 0.3288420), wk = 0.0024876 k( 199) = ( 0.1181818 0.0682323 0.3288420), wk = 0.0024876 k( 200) = ( 0.1272727 0.0734809 0.3288420), wk = 0.0024876 k( 201) = ( 0.1363636 0.0787296 0.3288420), wk = 0.0024876 k( 202) = ( 0.1454545 0.0839782 0.3288420), wk = 0.0024876 k( 203) = ( 0.1545455 0.0892269 0.3288420), wk = 0.0024876 k( 204) = ( 0.1636364 0.0944755 0.3288420), wk = 0.0024876 k( 205) = ( 0.1727273 0.0997241 0.3288420), wk = 0.0024876 k( 206) = ( 0.1818182 0.1049728 0.3288420), wk = 0.0024876 k( 207) = ( 0.1909091 0.1102214 0.3288420), wk = 0.0024876 k( 208) = ( 0.2000000 0.1154701 0.3288420), wk = 0.0024876 k( 209) = ( 0.2090909 0.1207187 0.3288420), wk = 0.0024876 k( 210) = ( 0.2181818 0.1259673 0.3288420), wk = 0.0024876 k( 211) = ( 0.2272727 0.1312160 0.3288420), wk = 0.0024876 k( 212) = ( 0.2363636 0.1364646 0.3288420), wk = 0.0024876 k( 213) = ( 0.2454545 0.1417133 0.3288420), wk = 0.0024876 k( 214) = ( 0.2545455 0.1469619 0.3288420), wk = 0.0024876 k( 215) = ( 0.2636364 0.1522105 0.3288420), wk = 0.0024876 k( 216) = ( 0.2727273 0.1574592 0.3288420), wk = 0.0024876 k( 217) = ( 0.2818182 0.1627078 0.3288420), wk = 0.0024876 k( 218) = ( 0.2909091 0.1679564 0.3288420), wk = 0.0024876 k( 219) = ( 0.3000000 0.1732051 0.3288420), wk = 0.0024876 k( 220) = ( 0.3090909 0.1784537 0.3288420), wk = 0.0024876 k( 221) = ( 0.3181818 0.1837024 0.3288420), wk = 0.0024876 k( 222) = ( 0.3272727 0.1889510 0.3288420), wk = 0.0024876 k( 223) = ( 0.3363636 0.1941996 0.3288420), wk = 0.0024876 k( 224) = ( 0.3454546 0.1994483 0.3288420), wk = 0.0024876 k( 225) = ( 0.3545454 0.2046969 0.3288420), wk = 0.0024876 k( 226) = ( 0.3636364 0.2099456 0.3288420), wk = 0.0024876 k( 227) = ( 0.3727273 0.2151942 0.3288420), wk = 0.0024876 k( 228) = ( 0.3818182 0.2204428 0.3288420), wk = 0.0024876 k( 229) = ( 0.3909091 0.2256915 0.3288420), wk = 0.0024876 k( 230) = ( 0.4000000 0.2309401 0.3288420), wk = 0.0024876 k( 231) = ( 0.4090909 0.2361887 0.3288420), wk = 0.0024876 k( 232) = ( 0.4181818 0.2414374 0.3288420), wk = 0.0024876 k( 233) = ( 0.4272727 0.2466860 0.3288420), wk = 0.0024876 k( 234) = ( 0.4363636 0.2519347 0.3288420), wk = 0.0024876 k( 235) = ( 0.4454546 0.2571833 0.3288420), wk = 0.0024876 k( 236) = ( 0.4545455 0.2624319 0.3288420), wk = 0.0024876 k( 237) = ( 0.4636364 0.2676806 0.3288420), wk = 0.0024876 k( 238) = ( 0.4727273 0.2729292 0.3288420), wk = 0.0024876 k( 239) = ( 0.4818182 0.2781779 0.3288420), wk = 0.0024876 k( 240) = ( 0.4909091 0.2834265 0.3288420), wk = 0.0024876 k( 241) = ( 0.5000000 0.2886751 0.3288420), wk = 0.0024876 k( 242) = ( 0.5000000 0.2886751 0.3288420), wk = 0.0024876 k( 243) = ( 0.4947917 0.2976962 0.3288420), wk = 0.0024876 k( 244) = ( 0.4895833 0.3067173 0.3288420), wk = 0.0024876 k( 245) = ( 0.4843750 0.3157384 0.3288420), wk = 0.0024876 k( 246) = ( 0.4791667 0.3247595 0.3288420), wk = 0.0024876 k( 247) = ( 0.4739583 0.3337806 0.3288420), wk = 0.0024876 k( 248) = ( 0.4687500 0.3428017 0.3288420), wk = 0.0024876 k( 249) = ( 0.4635417 0.3518228 0.3288420), wk = 0.0024876 k( 250) = ( 0.4583333 0.3608439 0.3288420), wk = 0.0024876 k( 251) = ( 0.4531250 0.3698650 0.3288420), wk = 0.0024876 k( 252) = ( 0.4479167 0.3788861 0.3288420), wk = 0.0024876 k( 253) = ( 0.4427083 0.3879072 0.3288420), wk = 0.0024876 k( 254) = ( 0.4375000 0.3969283 0.3288420), wk = 0.0024876 k( 255) = ( 0.4322917 0.4059494 0.3288420), wk = 0.0024876 k( 256) = ( 0.4270833 0.4149705 0.3288420), wk = 0.0024876 k( 257) = ( 0.4218750 0.4239916 0.3288420), wk = 0.0024876 k( 258) = ( 0.4166667 0.4330127 0.3288420), wk = 0.0024876 k( 259) = ( 0.4114583 0.4420338 0.3288420), wk = 0.0024876 k( 260) = ( 0.4062500 0.4510549 0.3288420), wk = 0.0024876 k( 261) = ( 0.4010417 0.4600760 0.3288420), wk = 0.0024876 k( 262) = ( 0.3958333 0.4690971 0.3288420), wk = 0.0024876 k( 263) = ( 0.3906250 0.4781182 0.3288420), wk = 0.0024876 k( 264) = ( 0.3854167 0.4871393 0.3288420), wk = 0.0024876 k( 265) = ( 0.3802083 0.4961604 0.3288420), wk = 0.0024876 k( 266) = ( 0.3750000 0.5051815 0.3288420), wk = 0.0024876 k( 267) = ( 0.3697917 0.5142026 0.3288420), wk = 0.0024876 k( 268) = ( 0.3645833 0.5232237 0.3288420), wk = 0.0024876 k( 269) = ( 0.3593750 0.5322448 0.3288420), wk = 0.0024876 k( 270) = ( 0.3541667 0.5412659 0.3288420), wk = 0.0024876 k( 271) = ( 0.3489583 0.5502870 0.3288420), wk = 0.0024876 k( 272) = ( 0.3437500 0.5593081 0.3288420), wk = 0.0024876 k( 273) = ( 0.3385417 0.5683292 0.3288420), wk = 0.0024876 k( 274) = ( 0.3333333 0.5773503 0.3288420), wk = 0.0024876 k( 275) = ( 0.3333333 0.5773503 0.3288420), wk = 0.0024876 k( 276) = ( 0.3280423 0.5681860 0.3288420), wk = 0.0024876 k( 277) = ( 0.3227513 0.5590217 0.3288420), wk = 0.0024876 k( 278) = ( 0.3174603 0.5498574 0.3288420), wk = 0.0024876 k( 279) = ( 0.3121693 0.5406931 0.3288420), wk = 0.0024876 k( 280) = ( 0.3068783 0.5315288 0.3288420), wk = 0.0024876 k( 281) = ( 0.3015873 0.5223645 0.3288420), wk = 0.0024876 k( 282) = ( 0.2962963 0.5132002 0.3288420), wk = 0.0024876 k( 283) = ( 0.2910053 0.5040359 0.3288420), wk = 0.0024876 k( 284) = ( 0.2857143 0.4948717 0.3288420), wk = 0.0024876 k( 285) = ( 0.2804233 0.4857074 0.3288420), wk = 0.0024876 k( 286) = ( 0.2751323 0.4765431 0.3288420), wk = 0.0024876 k( 287) = ( 0.2698413 0.4673788 0.3288420), wk = 0.0024876 k( 288) = ( 0.2645503 0.4582145 0.3288420), wk = 0.0024876 k( 289) = ( 0.2592593 0.4490502 0.3288420), wk = 0.0024876 k( 290) = ( 0.2539683 0.4398859 0.3288420), wk = 0.0024876 k( 291) = ( 0.2486772 0.4307216 0.3288420), wk = 0.0024876 k( 292) = ( 0.2433862 0.4215573 0.3288420), wk = 0.0024876 k( 293) = ( 0.2380952 0.4123931 0.3288420), wk = 0.0024876 k( 294) = ( 0.2328042 0.4032288 0.3288420), wk = 0.0024876 k( 295) = ( 0.2275132 0.3940645 0.3288420), wk = 0.0024876 k( 296) = ( 0.2222222 0.3849002 0.3288420), wk = 0.0024876 k( 297) = ( 0.2169312 0.3757359 0.3288420), wk = 0.0024876 k( 298) = ( 0.2116402 0.3665716 0.3288420), wk = 0.0024876 k( 299) = ( 0.2063492 0.3574073 0.3288420), wk = 0.0024876 k( 300) = ( 0.2010582 0.3482430 0.3288420), wk = 0.0024876 k( 301) = ( 0.1957672 0.3390787 0.3288420), wk = 0.0024876 k( 302) = ( 0.1904762 0.3299144 0.3288420), wk = 0.0024876 k( 303) = ( 0.1851852 0.3207502 0.3288420), wk = 0.0024876 k( 304) = ( 0.1798942 0.3115859 0.3288420), wk = 0.0024876 k( 305) = ( 0.1746032 0.3024216 0.3288420), wk = 0.0024876 k( 306) = ( 0.1693122 0.2932573 0.3288420), wk = 0.0024876 k( 307) = ( 0.1640212 0.2840930 0.3288420), wk = 0.0024876 k( 308) = ( 0.1587302 0.2749287 0.3288420), wk = 0.0024876 k( 309) = ( 0.1534391 0.2657644 0.3288420), wk = 0.0024876 k( 310) = ( 0.1481482 0.2566001 0.3288420), wk = 0.0024876 k( 311) = ( 0.1428571 0.2474358 0.3288420), wk = 0.0024876 k( 312) = ( 0.1375661 0.2382715 0.3288420), wk = 0.0024876 k( 313) = ( 0.1322751 0.2291072 0.3288420), wk = 0.0024876 k( 314) = ( 0.1269841 0.2199430 0.3288420), wk = 0.0024876 k( 315) = ( 0.1216931 0.2107787 0.3288420), wk = 0.0024876 k( 316) = ( 0.1164021 0.2016144 0.3288420), wk = 0.0024876 k( 317) = ( 0.1111111 0.1924501 0.3288420), wk = 0.0024876 k( 318) = ( 0.1058201 0.1832858 0.3288420), wk = 0.0024876 k( 319) = ( 0.1005291 0.1741215 0.3288420), wk = 0.0024876 k( 320) = ( 0.0952381 0.1649572 0.3288420), wk = 0.0024876 k( 321) = ( 0.0899471 0.1557929 0.3288420), wk = 0.0024876 k( 322) = ( 0.0846561 0.1466286 0.3288420), wk = 0.0024876 k( 323) = ( 0.0793651 0.1374644 0.3288420), wk = 0.0024876 k( 324) = ( 0.0740741 0.1283001 0.3288420), wk = 0.0024876 k( 325) = ( 0.0687831 0.1191358 0.3288420), wk = 0.0024876 k( 326) = ( 0.0634921 0.1099715 0.3288420), wk = 0.0024876 k( 327) = ( 0.0582011 0.1008072 0.3288420), wk = 0.0024876 k( 328) = ( 0.0529101 0.0916429 0.3288420), wk = 0.0024876 k( 329) = ( 0.0476191 0.0824786 0.3288420), wk = 0.0024876 k( 330) = ( 0.0423280 0.0733143 0.3288420), wk = 0.0024876 k( 331) = ( 0.0370370 0.0641500 0.3288420), wk = 0.0024876 k( 332) = ( 0.0317460 0.0549857 0.3288420), wk = 0.0024876 k( 333) = ( 0.0264550 0.0458215 0.3288420), wk = 0.0024876 k( 334) = ( 0.0211640 0.0366572 0.3288420), wk = 0.0024876 k( 335) = ( 0.0158730 0.0274929 0.3288420), wk = 0.0024876 k( 336) = ( 0.0105820 0.0183286 0.3288420), wk = 0.0024876 k( 337) = ( 0.0052910 0.0091643 0.3288420), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.3288420), wk = 0.0024876 k( 339) = ( 0.5000000 0.2886751 0.3288420), wk = 0.0024876 k( 340) = ( 0.5000000 0.2886751 0.3182342), wk = 0.0024876 k( 341) = ( 0.5000000 0.2886751 0.3076264), wk = 0.0024876 k( 342) = ( 0.5000000 0.2886751 0.2970186), wk = 0.0024876 k( 343) = ( 0.5000000 0.2886751 0.2864108), wk = 0.0024876 k( 344) = ( 0.5000000 0.2886751 0.2758030), wk = 0.0024876 k( 345) = ( 0.5000000 0.2886751 0.2651952), wk = 0.0024876 k( 346) = ( 0.5000000 0.2886751 0.2545874), wk = 0.0024876 k( 347) = ( 0.5000000 0.2886751 0.2439795), wk = 0.0024876 k( 348) = ( 0.5000000 0.2886751 0.2333717), wk = 0.0024876 k( 349) = ( 0.5000000 0.2886751 0.2227639), wk = 0.0024876 k( 350) = ( 0.5000000 0.2886751 0.2121561), wk = 0.0024876 k( 351) = ( 0.5000000 0.2886751 0.2015483), wk = 0.0024876 k( 352) = ( 0.5000000 0.2886751 0.1909405), wk = 0.0024876 k( 353) = ( 0.5000000 0.2886751 0.1803327), wk = 0.0024876 k( 354) = ( 0.5000000 0.2886751 0.1697249), wk = 0.0024876 k( 355) = ( 0.5000000 0.2886751 0.1591171), wk = 0.0024876 k( 356) = ( 0.5000000 0.2886751 0.1485093), wk = 0.0024876 k( 357) = ( 0.5000000 0.2886751 0.1379015), wk = 0.0024876 k( 358) = ( 0.5000000 0.2886751 0.1272937), wk = 0.0024876 k( 359) = ( 0.5000000 0.2886751 0.1166859), wk = 0.0024876 k( 360) = ( 0.5000000 0.2886751 0.1060781), wk = 0.0024876 k( 361) = ( 0.5000000 0.2886751 0.0954703), wk = 0.0024876 k( 362) = ( 0.5000000 0.2886751 0.0848625), wk = 0.0024876 k( 363) = ( 0.5000000 0.2886751 0.0742546), wk = 0.0024876 k( 364) = ( 0.5000000 0.2886751 0.0636468), wk = 0.0024876 k( 365) = ( 0.5000000 0.2886751 0.0530390), wk = 0.0024876 k( 366) = ( 0.5000000 0.2886751 0.0424312), wk = 0.0024876 k( 367) = ( 0.5000000 0.2886751 0.0318234), wk = 0.0024876 k( 368) = ( 0.5000000 0.2886751 0.0212156), wk = 0.0024876 k( 369) = ( 0.5000000 0.2886751 0.0106078), wk = 0.0024876 k( 370) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 371) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 372) = ( 0.3333333 0.5773503 0.0106078), wk = 0.0024876 k( 373) = ( 0.3333333 0.5773503 0.0212156), wk = 0.0024876 k( 374) = ( 0.3333333 0.5773503 0.0318234), wk = 0.0024876 k( 375) = ( 0.3333333 0.5773503 0.0424312), wk = 0.0024876 k( 376) = ( 0.3333333 0.5773503 0.0530390), wk = 0.0024876 k( 377) = ( 0.3333333 0.5773503 0.0636468), wk = 0.0024876 k( 378) = ( 0.3333333 0.5773503 0.0742546), wk = 0.0024876 k( 379) = ( 0.3333333 0.5773503 0.0848625), wk = 0.0024876 k( 380) = ( 0.3333333 0.5773503 0.0954703), wk = 0.0024876 k( 381) = ( 0.3333333 0.5773503 0.1060781), wk = 0.0024876 k( 382) = ( 0.3333333 0.5773503 0.1166859), wk = 0.0024876 k( 383) = ( 0.3333333 0.5773503 0.1272937), wk = 0.0024876 k( 384) = ( 0.3333333 0.5773503 0.1379015), wk = 0.0024876 k( 385) = ( 0.3333333 0.5773503 0.1485093), wk = 0.0024876 k( 386) = ( 0.3333333 0.5773503 0.1591171), wk = 0.0024876 k( 387) = ( 0.3333333 0.5773503 0.1697249), wk = 0.0024876 k( 388) = ( 0.3333333 0.5773503 0.1803327), wk = 0.0024876 k( 389) = ( 0.3333333 0.5773503 0.1909405), wk = 0.0024876 k( 390) = ( 0.3333333 0.5773503 0.2015483), wk = 0.0024876 k( 391) = ( 0.3333333 0.5773503 0.2121561), wk = 0.0024876 k( 392) = ( 0.3333333 0.5773503 0.2227639), wk = 0.0024876 k( 393) = ( 0.3333333 0.5773503 0.2333717), wk = 0.0024876 k( 394) = ( 0.3333333 0.5773503 0.2439795), wk = 0.0024876 k( 395) = ( 0.3333333 0.5773503 0.2545874), wk = 0.0024876 k( 396) = ( 0.3333333 0.5773503 0.2651952), wk = 0.0024876 k( 397) = ( 0.3333333 0.5773503 0.2758030), wk = 0.0024876 k( 398) = ( 0.3333333 0.5773503 0.2864108), wk = 0.0024876 k( 399) = ( 0.3333333 0.5773503 0.2970186), wk = 0.0024876 k( 400) = ( 0.3333333 0.5773503 0.3076264), wk = 0.0024876 k( 401) = ( 0.3333333 0.5773503 0.3182342), wk = 0.0024876 k( 402) = ( 0.3333333 0.5773503 0.3288420), wk = 0.0024876 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0090909 0.0000000 0.0000000), wk = 0.0024876 k( 3) = ( 0.0181818 0.0000000 0.0000000), wk = 0.0024876 k( 4) = ( 0.0272727 0.0000000 0.0000000), wk = 0.0024876 k( 5) = ( 0.0363636 0.0000000 0.0000000), wk = 0.0024876 k( 6) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0024876 k( 7) = ( 0.0545455 0.0000000 0.0000000), wk = 0.0024876 k( 8) = ( 0.0636364 0.0000000 0.0000000), wk = 0.0024876 k( 9) = ( 0.0727273 0.0000000 0.0000000), wk = 0.0024876 k( 10) = ( 0.0818182 0.0000000 0.0000000), wk = 0.0024876 k( 11) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0024876 k( 12) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0024876 k( 13) = ( 0.1090909 0.0000000 0.0000000), wk = 0.0024876 k( 14) = ( 0.1181818 0.0000000 0.0000000), wk = 0.0024876 k( 15) = ( 0.1272727 0.0000000 0.0000000), wk = 0.0024876 k( 16) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0024876 k( 17) = ( 0.1454545 0.0000000 0.0000000), wk = 0.0024876 k( 18) = ( 0.1545455 0.0000000 0.0000000), wk = 0.0024876 k( 19) = ( 0.1636364 0.0000000 0.0000000), wk = 0.0024876 k( 20) = ( 0.1727273 0.0000000 0.0000000), wk = 0.0024876 k( 21) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0024876 k( 22) = ( 0.1909091 0.0000000 0.0000000), wk = 0.0024876 k( 23) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0024876 k( 24) = ( 0.2090909 0.0000000 0.0000000), wk = 0.0024876 k( 25) = ( 0.2181818 0.0000000 0.0000000), wk = 0.0024876 k( 26) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0024876 k( 27) = ( 0.2363636 0.0000000 0.0000000), wk = 0.0024876 k( 28) = ( 0.2454545 0.0000000 0.0000000), wk = 0.0024876 k( 29) = ( 0.2545455 0.0000000 0.0000000), wk = 0.0024876 k( 30) = ( 0.2636364 0.0000000 0.0000000), wk = 0.0024876 k( 31) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0024876 k( 32) = ( 0.2818182 0.0000000 0.0000000), wk = 0.0024876 k( 33) = ( 0.2909091 0.0000000 0.0000000), wk = 0.0024876 k( 34) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0024876 k( 35) = ( 0.3090909 0.0000000 0.0000000), wk = 0.0024876 k( 36) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0024876 k( 37) = ( 0.3272727 0.0000000 0.0000000), wk = 0.0024876 k( 38) = ( 0.3363636 0.0000000 0.0000000), wk = 0.0024876 k( 39) = ( 0.3454546 0.0000000 0.0000000), wk = 0.0024876 k( 40) = ( 0.3545454 0.0000000 0.0000000), wk = 0.0024876 k( 41) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0024876 k( 42) = ( 0.3727273 0.0000000 0.0000000), wk = 0.0024876 k( 43) = ( 0.3818182 0.0000000 0.0000000), wk = 0.0024876 k( 44) = ( 0.3909091 0.0000000 0.0000000), wk = 0.0024876 k( 45) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0024876 k( 46) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0024876 k( 47) = ( 0.4181818 0.0000000 0.0000000), wk = 0.0024876 k( 48) = ( 0.4272727 0.0000000 0.0000000), wk = 0.0024876 k( 49) = ( 0.4363636 0.0000000 0.0000000), wk = 0.0024876 k( 50) = ( 0.4454546 0.0000000 0.0000000), wk = 0.0024876 k( 51) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0024876 k( 52) = ( 0.4636364 0.0000000 0.0000000), wk = 0.0024876 k( 53) = ( 0.4727273 0.0000000 0.0000000), wk = 0.0024876 k( 54) = ( 0.4818182 0.0000000 0.0000000), wk = 0.0024876 k( 55) = ( 0.4909091 0.0000000 0.0000000), wk = 0.0024876 k( 56) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 57) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 58) = ( 0.4947917 0.0104167 0.0000000), wk = 0.0024876 k( 59) = ( 0.4895833 0.0208333 0.0000000), wk = 0.0024876 k( 60) = ( 0.4843750 0.0312500 0.0000000), wk = 0.0024876 k( 61) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0024876 k( 62) = ( 0.4739583 0.0520833 0.0000000), wk = 0.0024876 k( 63) = ( 0.4687500 0.0625000 0.0000000), wk = 0.0024876 k( 64) = ( 0.4635417 0.0729167 0.0000000), wk = 0.0024876 k( 65) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0024876 k( 66) = ( 0.4531250 0.0937500 0.0000000), wk = 0.0024876 k( 67) = ( 0.4479167 0.1041667 0.0000000), wk = 0.0024876 k( 68) = ( 0.4427083 0.1145833 0.0000000), wk = 0.0024876 k( 69) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0024876 k( 70) = ( 0.4322917 0.1354167 0.0000000), wk = 0.0024876 k( 71) = ( 0.4270833 0.1458333 0.0000000), wk = 0.0024876 k( 72) = ( 0.4218750 0.1562500 0.0000000), wk = 0.0024876 k( 73) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0024876 k( 74) = ( 0.4114583 0.1770833 0.0000000), wk = 0.0024876 k( 75) = ( 0.4062500 0.1875000 0.0000000), wk = 0.0024876 k( 76) = ( 0.4010417 0.1979167 0.0000000), wk = 0.0024876 k( 77) = ( 0.3958333 0.2083333 0.0000000), wk = 0.0024876 k( 78) = ( 0.3906250 0.2187500 -0.0000000), wk = 0.0024876 k( 79) = ( 0.3854167 0.2291667 0.0000000), wk = 0.0024876 k( 80) = ( 0.3802083 0.2395833 0.0000000), wk = 0.0024876 k( 81) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0024876 k( 82) = ( 0.3697917 0.2604167 0.0000000), wk = 0.0024876 k( 83) = ( 0.3645833 0.2708333 0.0000000), wk = 0.0024876 k( 84) = ( 0.3593750 0.2812500 0.0000000), wk = 0.0024876 k( 85) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0024876 k( 86) = ( 0.3489583 0.3020833 0.0000000), wk = 0.0024876 k( 87) = ( 0.3437500 0.3125000 0.0000000), wk = 0.0024876 k( 88) = ( 0.3385417 0.3229167 -0.0000000), wk = 0.0024876 k( 89) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 90) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 91) = ( 0.3280423 0.3280423 -0.0000000), wk = 0.0024876 k( 92) = ( 0.3227513 0.3227513 0.0000000), wk = 0.0024876 k( 93) = ( 0.3174603 0.3174603 0.0000000), wk = 0.0024876 k( 94) = ( 0.3121693 0.3121693 0.0000000), wk = 0.0024876 k( 95) = ( 0.3068783 0.3068783 0.0000000), wk = 0.0024876 k( 96) = ( 0.3015873 0.3015873 0.0000000), wk = 0.0024876 k( 97) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0024876 k( 98) = ( 0.2910053 0.2910053 0.0000000), wk = 0.0024876 k( 99) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0024876 k( 100) = ( 0.2804233 0.2804233 0.0000000), wk = 0.0024876 k( 101) = ( 0.2751323 0.2751323 0.0000000), wk = 0.0024876 k( 102) = ( 0.2698413 0.2698413 0.0000000), wk = 0.0024876 k( 103) = ( 0.2645503 0.2645503 0.0000000), wk = 0.0024876 k( 104) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0024876 k( 105) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0024876 k( 106) = ( 0.2486772 0.2486773 0.0000000), wk = 0.0024876 k( 107) = ( 0.2433862 0.2433862 -0.0000000), wk = 0.0024876 k( 108) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0024876 k( 109) = ( 0.2328042 0.2328042 0.0000000), wk = 0.0024876 k( 110) = ( 0.2275132 0.2275132 0.0000000), wk = 0.0024876 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024876 k( 112) = ( 0.2169312 0.2169312 0.0000000), wk = 0.0024876 k( 113) = ( 0.2116402 0.2116402 0.0000000), wk = 0.0024876 k( 114) = ( 0.2063492 0.2063492 0.0000000), wk = 0.0024876 k( 115) = ( 0.2010582 0.2010582 0.0000000), wk = 0.0024876 k( 116) = ( 0.1957672 0.1957672 0.0000000), wk = 0.0024876 k( 117) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0024876 k( 118) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0024876 k( 119) = ( 0.1798942 0.1798942 -0.0000000), wk = 0.0024876 k( 120) = ( 0.1746032 0.1746032 0.0000000), wk = 0.0024876 k( 121) = ( 0.1693122 0.1693122 -0.0000000), wk = 0.0024876 k( 122) = ( 0.1640212 0.1640212 0.0000000), wk = 0.0024876 k( 123) = ( 0.1587302 0.1587302 0.0000000), wk = 0.0024876 k( 124) = ( 0.1534391 0.1534392 -0.0000000), wk = 0.0024876 k( 125) = ( 0.1481482 0.1481482 -0.0000000), wk = 0.0024876 k( 126) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0024876 k( 127) = ( 0.1375661 0.1375661 0.0000000), wk = 0.0024876 k( 128) = ( 0.1322751 0.1322751 0.0000000), wk = 0.0024876 k( 129) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0024876 k( 130) = ( 0.1216931 0.1216931 -0.0000000), wk = 0.0024876 k( 131) = ( 0.1164021 0.1164021 0.0000000), wk = 0.0024876 k( 132) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024876 k( 133) = ( 0.1058201 0.1058201 0.0000000), wk = 0.0024876 k( 134) = ( 0.1005291 0.1005291 0.0000000), wk = 0.0024876 k( 135) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0024876 k( 136) = ( 0.0899471 0.0899471 -0.0000000), wk = 0.0024876 k( 137) = ( 0.0846561 0.0846561 -0.0000000), wk = 0.0024876 k( 138) = ( 0.0793651 0.0793651 0.0000000), wk = 0.0024876 k( 139) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0024876 k( 140) = ( 0.0687831 0.0687831 0.0000000), wk = 0.0024876 k( 141) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0024876 k( 142) = ( 0.0582011 0.0582011 0.0000000), wk = 0.0024876 k( 143) = ( 0.0529101 0.0529101 0.0000000), wk = 0.0024876 k( 144) = ( 0.0476191 0.0476190 0.0000000), wk = 0.0024876 k( 145) = ( 0.0423280 0.0423280 -0.0000000), wk = 0.0024876 k( 146) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0024876 k( 147) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0024876 k( 148) = ( 0.0264550 0.0264550 0.0000000), wk = 0.0024876 k( 149) = ( 0.0211640 0.0211640 -0.0000000), wk = 0.0024876 k( 150) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0024876 k( 151) = ( 0.0105820 0.0105820 -0.0000000), wk = 0.0024876 k( 152) = ( 0.0052910 0.0052910 0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 187) = ( 0.0090909 0.0000000 0.5000000), wk = 0.0024876 k( 188) = ( 0.0181818 0.0000000 0.5000000), wk = 0.0024876 k( 189) = ( 0.0272727 0.0000000 0.5000000), wk = 0.0024876 k( 190) = ( 0.0363636 0.0000000 0.5000000), wk = 0.0024876 k( 191) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0024876 k( 192) = ( 0.0545455 0.0000000 0.5000000), wk = 0.0024876 k( 193) = ( 0.0636364 0.0000000 0.5000000), wk = 0.0024876 k( 194) = ( 0.0727273 0.0000000 0.5000000), wk = 0.0024876 k( 195) = ( 0.0818182 0.0000000 0.5000000), wk = 0.0024876 k( 196) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0024876 k( 197) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0024876 k( 198) = ( 0.1090909 0.0000000 0.5000000), wk = 0.0024876 k( 199) = ( 0.1181818 0.0000000 0.5000000), wk = 0.0024876 k( 200) = ( 0.1272727 0.0000000 0.5000000), wk = 0.0024876 k( 201) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0024876 k( 202) = ( 0.1454545 0.0000000 0.5000000), wk = 0.0024876 k( 203) = ( 0.1545455 0.0000000 0.5000000), wk = 0.0024876 k( 204) = ( 0.1636364 0.0000000 0.5000000), wk = 0.0024876 k( 205) = ( 0.1727273 0.0000000 0.5000000), wk = 0.0024876 k( 206) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0024876 k( 207) = ( 0.1909091 0.0000000 0.5000000), wk = 0.0024876 k( 208) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0024876 k( 209) = ( 0.2090909 0.0000000 0.5000000), wk = 0.0024876 k( 210) = ( 0.2181818 0.0000000 0.5000000), wk = 0.0024876 k( 211) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0024876 k( 212) = ( 0.2363636 0.0000000 0.5000000), wk = 0.0024876 k( 213) = ( 0.2454545 0.0000000 0.5000000), wk = 0.0024876 k( 214) = ( 0.2545455 0.0000000 0.5000000), wk = 0.0024876 k( 215) = ( 0.2636364 0.0000000 0.5000000), wk = 0.0024876 k( 216) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0024876 k( 217) = ( 0.2818182 0.0000000 0.5000000), wk = 0.0024876 k( 218) = ( 0.2909091 0.0000000 0.5000000), wk = 0.0024876 k( 219) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0024876 k( 220) = ( 0.3090909 0.0000000 0.5000000), wk = 0.0024876 k( 221) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0024876 k( 222) = ( 0.3272727 0.0000000 0.5000000), wk = 0.0024876 k( 223) = ( 0.3363636 0.0000000 0.5000000), wk = 0.0024876 k( 224) = ( 0.3454546 0.0000000 0.5000000), wk = 0.0024876 k( 225) = ( 0.3545454 0.0000000 0.5000000), wk = 0.0024876 k( 226) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0024876 k( 227) = ( 0.3727273 0.0000000 0.5000000), wk = 0.0024876 k( 228) = ( 0.3818182 0.0000000 0.5000000), wk = 0.0024876 k( 229) = ( 0.3909091 0.0000000 0.5000000), wk = 0.0024876 k( 230) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0024876 k( 231) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0024876 k( 232) = ( 0.4181818 0.0000000 0.5000000), wk = 0.0024876 k( 233) = ( 0.4272727 0.0000000 0.5000000), wk = 0.0024876 k( 234) = ( 0.4363636 0.0000000 0.5000000), wk = 0.0024876 k( 235) = ( 0.4454546 0.0000000 0.5000000), wk = 0.0024876 k( 236) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0024876 k( 237) = ( 0.4636364 0.0000000 0.5000000), wk = 0.0024876 k( 238) = ( 0.4727273 0.0000000 0.5000000), wk = 0.0024876 k( 239) = ( 0.4818182 0.0000000 0.5000000), wk = 0.0024876 k( 240) = ( 0.4909091 0.0000000 0.5000000), wk = 0.0024876 k( 241) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 242) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 243) = ( 0.4947917 0.0104167 0.5000000), wk = 0.0024876 k( 244) = ( 0.4895833 0.0208333 0.5000000), wk = 0.0024876 k( 245) = ( 0.4843750 0.0312500 0.5000000), wk = 0.0024876 k( 246) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0024876 k( 247) = ( 0.4739583 0.0520833 0.5000000), wk = 0.0024876 k( 248) = ( 0.4687500 0.0625000 0.5000000), wk = 0.0024876 k( 249) = ( 0.4635417 0.0729167 0.5000000), wk = 0.0024876 k( 250) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0024876 k( 251) = ( 0.4531250 0.0937500 0.5000000), wk = 0.0024876 k( 252) = ( 0.4479167 0.1041667 0.5000000), wk = 0.0024876 k( 253) = ( 0.4427083 0.1145833 0.5000000), wk = 0.0024876 k( 254) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0024876 k( 255) = ( 0.4322917 0.1354167 0.5000000), wk = 0.0024876 k( 256) = ( 0.4270833 0.1458333 0.5000000), wk = 0.0024876 k( 257) = ( 0.4218750 0.1562500 0.5000000), wk = 0.0024876 k( 258) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0024876 k( 259) = ( 0.4114583 0.1770833 0.5000000), wk = 0.0024876 k( 260) = ( 0.4062500 0.1875000 0.5000000), wk = 0.0024876 k( 261) = ( 0.4010417 0.1979167 0.5000000), wk = 0.0024876 k( 262) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0024876 k( 263) = ( 0.3906250 0.2187500 0.5000000), wk = 0.0024876 k( 264) = ( 0.3854167 0.2291667 0.5000000), wk = 0.0024876 k( 265) = ( 0.3802083 0.2395833 0.5000000), wk = 0.0024876 k( 266) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0024876 k( 267) = ( 0.3697917 0.2604167 0.5000000), wk = 0.0024876 k( 268) = ( 0.3645833 0.2708333 0.5000000), wk = 0.0024876 k( 269) = ( 0.3593750 0.2812500 0.5000000), wk = 0.0024876 k( 270) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0024876 k( 271) = ( 0.3489583 0.3020833 0.5000000), wk = 0.0024876 k( 272) = ( 0.3437500 0.3125000 0.5000000), wk = 0.0024876 k( 273) = ( 0.3385417 0.3229167 0.5000000), wk = 0.0024876 k( 274) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 k( 275) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 k( 276) = ( 0.3280423 0.3280423 0.5000000), wk = 0.0024876 k( 277) = ( 0.3227513 0.3227513 0.5000000), wk = 0.0024876 k( 278) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0024876 k( 279) = ( 0.3121693 0.3121693 0.5000000), wk = 0.0024876 k( 280) = ( 0.3068783 0.3068783 0.5000000), wk = 0.0024876 k( 281) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0024876 k( 282) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0024876 k( 283) = ( 0.2910053 0.2910053 0.5000000), wk = 0.0024876 k( 284) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0024876 k( 285) = ( 0.2804233 0.2804233 0.5000000), wk = 0.0024876 k( 286) = ( 0.2751323 0.2751323 0.5000000), wk = 0.0024876 k( 287) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0024876 k( 288) = ( 0.2645503 0.2645503 0.5000000), wk = 0.0024876 k( 289) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0024876 k( 290) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0024876 k( 291) = ( 0.2486772 0.2486773 0.5000000), wk = 0.0024876 k( 292) = ( 0.2433862 0.2433862 0.5000000), wk = 0.0024876 k( 293) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0024876 k( 294) = ( 0.2328042 0.2328042 0.5000000), wk = 0.0024876 k( 295) = ( 0.2275132 0.2275132 0.5000000), wk = 0.0024876 k( 296) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0024876 k( 297) = ( 0.2169312 0.2169312 0.5000000), wk = 0.0024876 k( 298) = ( 0.2116402 0.2116402 0.5000000), wk = 0.0024876 k( 299) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0024876 k( 300) = ( 0.2010582 0.2010582 0.5000000), wk = 0.0024876 k( 301) = ( 0.1957672 0.1957672 0.5000000), wk = 0.0024876 k( 302) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0024876 k( 303) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0024876 k( 304) = ( 0.1798942 0.1798942 0.5000000), wk = 0.0024876 k( 305) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0024876 k( 306) = ( 0.1693122 0.1693122 0.5000000), wk = 0.0024876 k( 307) = ( 0.1640212 0.1640212 0.5000000), wk = 0.0024876 k( 308) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0024876 k( 309) = ( 0.1534391 0.1534392 0.5000000), wk = 0.0024876 k( 310) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0024876 k( 311) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0024876 k( 312) = ( 0.1375661 0.1375661 0.5000000), wk = 0.0024876 k( 313) = ( 0.1322751 0.1322751 0.5000000), wk = 0.0024876 k( 314) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0024876 k( 315) = ( 0.1216931 0.1216931 0.5000000), wk = 0.0024876 k( 316) = ( 0.1164021 0.1164021 0.5000000), wk = 0.0024876 k( 317) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0024876 k( 318) = ( 0.1058201 0.1058201 0.5000000), wk = 0.0024876 k( 319) = ( 0.1005291 0.1005291 0.5000000), wk = 0.0024876 k( 320) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0024876 k( 321) = ( 0.0899471 0.0899471 0.5000000), wk = 0.0024876 k( 322) = ( 0.0846561 0.0846561 0.5000000), wk = 0.0024876 k( 323) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0024876 k( 324) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0024876 k( 325) = ( 0.0687831 0.0687831 0.5000000), wk = 0.0024876 k( 326) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0024876 k( 327) = ( 0.0582011 0.0582011 0.5000000), wk = 0.0024876 k( 328) = ( 0.0529101 0.0529101 0.5000000), wk = 0.0024876 k( 329) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0024876 k( 330) = ( 0.0423280 0.0423280 0.5000000), wk = 0.0024876 k( 331) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0024876 k( 332) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0024876 k( 333) = ( 0.0264550 0.0264550 0.5000000), wk = 0.0024876 k( 334) = ( 0.0211640 0.0211640 0.5000000), wk = 0.0024876 k( 335) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0024876 k( 336) = ( 0.0105820 0.0105820 0.5000000), wk = 0.0024876 k( 337) = ( 0.0052910 0.0052910 0.5000000), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 340) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0024876 k( 341) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0024876 k( 342) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0024876 k( 343) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0024876 k( 344) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0024876 k( 345) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0024876 k( 346) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0024876 k( 347) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0024876 k( 348) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0024876 k( 349) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0024876 k( 350) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0024876 k( 351) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0024876 k( 352) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0024876 k( 353) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0024876 k( 354) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0024876 k( 355) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0024876 k( 356) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0024876 k( 357) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0024876 k( 358) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0024876 k( 359) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0024876 k( 360) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0024876 k( 361) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0024876 k( 362) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0024876 k( 363) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0024876 k( 364) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0024876 k( 365) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0024876 k( 366) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0024876 k( 367) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0024876 k( 368) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0024876 k( 369) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0024876 k( 370) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 371) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 372) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0024876 k( 373) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0024876 k( 374) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0024876 k( 375) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0024876 k( 376) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0024876 k( 377) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0024876 k( 378) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0024876 k( 379) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0024876 k( 380) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0024876 k( 381) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0024876 k( 382) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0024876 k( 383) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0024876 k( 384) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0024876 k( 385) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0024876 k( 386) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0024876 k( 387) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0024876 k( 388) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0024876 k( 389) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0024876 k( 390) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0024876 k( 391) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0024876 k( 392) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0024876 k( 393) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0024876 k( 394) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0024876 k( 395) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0024876 k( 396) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0024876 k( 397) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0024876 k( 398) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0024876 k( 399) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0024876 k( 400) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0024876 k( 401) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0024876 k( 402) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 Dense grid: 48945 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13163 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 28) NL pseudopotentials 0.03 Mb ( 34, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 68, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) The potential is recalculated from file : ./AuCN.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.3 secs Computing kpt #: 2 total cpu time spent up to now is 44.6 secs Computing kpt #: 3 total cpu time spent up to now is 45.0 secs Computing kpt #: 4 total cpu time spent up to now is 45.4 secs Computing kpt #: 5 total cpu time spent up to now is 45.8 secs Computing kpt #: 6 total cpu time spent up to now is 46.2 secs Computing kpt #: 7 total cpu time spent up to now is 46.6 secs Computing kpt #: 8 total cpu time spent up to now is 46.9 secs Computing kpt #: 9 total cpu time spent up to now is 47.3 secs Computing kpt #: 10 total cpu time spent up to now is 47.7 secs Computing kpt #: 11 total cpu time spent up to now is 48.1 secs Computing kpt #: 12 total cpu time spent up to now is 48.5 secs Computing kpt #: 13 total cpu time spent up to now is 48.9 secs Computing kpt #: 14 total cpu time spent up to now is 49.3 secs Computing kpt #: 15 total cpu time spent up to now is 49.8 secs Computing kpt #: 16 total cpu time spent up to now is 50.3 secs Computing kpt #: 17 total cpu time spent up to now is 50.8 secs Computing kpt #: 18 total cpu time spent up to now is 51.4 secs Computing kpt #: 19 total cpu time spent up to now is 51.8 secs Computing kpt #: 20 total cpu time spent up to now is 52.4 secs Computing kpt #: 21 total cpu time spent up to now is 52.9 secs Computing kpt #: 22 total cpu time spent up to now is 53.3 secs Computing kpt #: 23 total cpu time spent up to now is 53.8 secs Computing kpt #: 24 total cpu time spent up to now is 54.3 secs Computing kpt #: 25 total cpu time spent up to now is 54.8 secs Computing kpt #: 26 total cpu time spent up to now is 55.3 secs Computing kpt #: 27 total cpu time spent up to now is 55.8 secs Computing kpt #: 28 total cpu time spent up to now is 56.2 secs Computing kpt #: 29 total cpu time spent up to now is 56.7 secs Computing kpt #: 30 total cpu time spent up to now is 57.2 secs Computing kpt #: 31 total cpu time spent up to now is 57.6 secs Computing kpt #: 32 total cpu time spent up to now is 58.1 secs Computing kpt #: 33 total cpu time spent up to now is 58.6 secs Computing kpt #: 34 total cpu time spent up to now is 59.0 secs Computing kpt #: 35 total cpu time spent up to now is 59.5 secs Computing kpt #: 36 total cpu time spent up to now is 60.0 secs Computing kpt #: 37 total cpu time spent up to now is 60.6 secs Computing kpt #: 38 total cpu time spent up to now is 61.1 secs Computing kpt #: 39 total cpu time spent up to now is 61.6 secs Computing kpt #: 40 total cpu time spent up to now is 62.1 secs Computing kpt #: 41 total cpu time spent up to now is 62.7 secs Computing kpt #: 42 total cpu time spent up to now is 63.6 secs Computing kpt #: 43 total cpu time spent up to now is 64.0 secs Computing kpt #: 44 total cpu time spent up to now is 64.6 secs Computing kpt #: 45 total cpu time spent up to now is 65.0 secs Computing kpt #: 46 total cpu time spent up to now is 65.4 secs Computing kpt #: 47 total cpu time spent up to now is 65.7 secs Computing kpt #: 48 total cpu time spent up to now is 66.1 secs Computing kpt #: 49 total cpu time spent up to now is 66.4 secs Computing kpt #: 50 total cpu time spent up to now is 66.8 secs Computing kpt #: 51 total cpu time spent up to now is 67.1 secs Computing kpt #: 52 total cpu time spent up to now is 67.5 secs Computing kpt #: 53 total cpu time spent up to now is 67.9 secs Computing kpt #: 54 total cpu time spent up to now is 68.2 secs Computing kpt #: 55 total cpu time spent up to now is 68.6 secs Computing kpt #: 56 total cpu time spent up to now is 68.9 secs Computing kpt #: 57 total cpu time spent up to now is 69.3 secs Computing kpt #: 58 total cpu time spent up to now is 69.6 secs Computing kpt #: 59 total cpu time spent up to now is 70.0 secs Computing kpt #: 60 total cpu time spent up to now is 70.3 secs Computing kpt #: 61 total cpu time spent up to now is 70.7 secs Computing kpt #: 62 total cpu time spent up to now is 71.1 secs Computing kpt #: 63 total cpu time spent up to now is 71.4 secs Computing kpt #: 64 total cpu time spent up to now is 71.8 secs Computing kpt #: 65 total cpu time spent up to now is 72.2 secs Computing kpt #: 66 total cpu time spent up to now is 72.6 secs Computing kpt #: 67 total cpu time spent up to now is 73.0 secs Computing kpt #: 68 total cpu time spent up to now is 73.4 secs Computing kpt #: 69 total cpu time spent up to now is 73.8 secs Computing kpt #: 70 total cpu time spent up to now is 74.5 secs Computing kpt #: 71 total cpu time spent up to now is 75.1 secs Computing kpt #: 72 total cpu time spent up to now is 75.7 secs Computing kpt #: 73 total cpu time spent up to now is 76.4 secs Computing kpt #: 74 total cpu time spent up to now is 78.8 secs Computing kpt #: 75 total cpu time spent up to now is 79.4 secs Computing kpt #: 76 total cpu time spent up to now is 80.2 secs Computing kpt #: 77 total cpu time spent up to now is 80.7 secs Computing kpt #: 78 total cpu time spent up to now is 81.1 secs Computing kpt #: 79 total cpu time spent up to now is 81.6 secs Computing kpt #: 80 total cpu time spent up to now is 82.1 secs Computing kpt #: 81 total cpu time spent up to now is 82.5 secs Computing kpt #: 82 total cpu time spent up to now is 82.9 secs Computing kpt #: 83 total cpu time spent up to now is 83.3 secs Computing kpt #: 84 total cpu time spent up to now is 83.7 secs Computing kpt #: 85 total cpu time spent up to now is 84.1 secs Computing kpt #: 86 total cpu time spent up to now is 84.5 secs Computing kpt #: 87 total cpu time spent up to now is 84.9 secs Computing kpt #: 88 total cpu time spent up to now is 85.3 secs Computing kpt #: 89 total cpu time spent up to now is 85.8 secs Computing kpt #: 90 total cpu time spent up to now is 86.2 secs Computing kpt #: 91 total cpu time spent up to now is 86.6 secs Computing kpt #: 92 total cpu time spent up to now is 87.0 secs Computing kpt #: 93 total cpu time spent up to now is 87.5 secs Computing kpt #: 94 total cpu time spent up to now is 87.9 secs Computing kpt #: 95 total cpu time spent up to now is 88.3 secs Computing kpt #: 96 total cpu time spent up to now is 88.8 secs Computing kpt #: 97 total cpu time spent up to now is 89.2 secs Computing kpt #: 98 total cpu time spent up to now is 89.9 secs Computing kpt #: 99 total cpu time spent up to now is 90.4 secs Computing kpt #: 100 total cpu time spent up to now is 90.9 secs Computing kpt #: 101 total cpu time spent up to now is 91.3 secs Computing kpt #: 102 total cpu time spent up to now is 92.1 secs Computing kpt #: 103 total cpu time spent up to now is 92.5 secs Computing kpt #: 104 total cpu time spent up to now is 93.0 secs Computing kpt #: 105 total cpu time spent up to now is 93.5 secs Computing kpt #: 106 total cpu time spent up to now is 94.1 secs Computing kpt #: 107 total cpu time spent up to now is 94.6 secs Computing kpt #: 108 total cpu time spent up to now is 95.2 secs Computing kpt #: 109 total cpu time spent up to now is 95.9 secs Computing kpt #: 110 total cpu time spent up to now is 96.5 secs Computing kpt #: 111 total cpu time spent up to now is 97.0 secs Computing kpt #: 112 total cpu time spent up to now is 97.7 secs Computing kpt #: 113 total cpu time spent up to now is 98.2 secs Computing kpt #: 114 total cpu time spent up to now is 98.8 secs Computing kpt #: 115 total cpu time spent up to now is 99.5 secs Computing kpt #: 116 total cpu time spent up to now is 100.0 secs Computing kpt #: 117 total cpu time spent up to now is 100.5 secs Computing kpt #: 118 total cpu time spent up to now is 101.3 secs Computing kpt #: 119 total cpu time spent up to now is 101.7 secs Computing kpt #: 120 total cpu time spent up to now is 102.2 secs Computing kpt #: 121 total cpu time spent up to now is 102.8 secs Computing kpt #: 122 total cpu time spent up to now is 103.3 secs Computing kpt #: 123 total cpu time spent up to now is 103.8 secs Computing kpt #: 124 total cpu time spent up to now is 104.6 secs Computing kpt #: 125 total cpu time spent up to now is 105.2 secs Computing kpt #: 126 total cpu time spent up to now is 105.7 secs Computing kpt #: 127 total cpu time spent up to now is 106.3 secs Computing kpt #: 128 total cpu time spent up to now is 106.8 secs Computing kpt #: 129 total cpu time spent up to now is 107.2 secs Computing kpt #: 130 total cpu time spent up to now is 107.6 secs Computing kpt #: 131 total cpu time spent up to now is 108.4 secs Computing kpt #: 132 total cpu time spent up to now is 108.8 secs Computing kpt #: 133 total cpu time spent up to now is 109.2 secs Computing kpt #: 134 total cpu time spent up to now is 109.7 secs Computing kpt #: 135 total cpu time spent up to now is 110.2 secs Computing kpt #: 136 total cpu time spent up to now is 110.7 secs Computing kpt #: 137 total cpu time spent up to now is 111.1 secs Computing kpt #: 138 total cpu time spent up to now is 111.8 secs Computing kpt #: 139 total cpu time spent up to now is 112.3 secs Computing kpt #: 140 total cpu time spent up to now is 112.7 secs Computing kpt #: 141 total cpu time spent up to now is 113.1 secs Computing kpt #: 142 total cpu time spent up to now is 113.6 secs Computing kpt #: 143 total cpu time spent up to now is 113.9 secs Computing kpt #: 144 total cpu time spent up to now is 114.3 secs Computing kpt #: 145 total cpu time spent up to now is 114.7 secs Computing kpt #: 146 total cpu time spent up to now is 115.1 secs Computing kpt #: 147 total cpu time spent up to now is 115.5 secs Computing kpt #: 148 total cpu time spent up to now is 115.9 secs Computing kpt #: 149 total cpu time spent up to now is 116.3 secs Computing kpt #: 150 total cpu time spent up to now is 116.7 secs Computing kpt #: 151 total cpu time spent up to now is 117.2 secs Computing kpt #: 152 total cpu time spent up to now is 117.7 secs Computing kpt #: 153 total cpu time spent up to now is 118.2 secs Computing kpt #: 154 total cpu time spent up to now is 118.5 secs Computing kpt #: 155 total cpu time spent up to now is 119.1 secs Computing kpt #: 156 total cpu time spent up to now is 119.6 secs Computing kpt #: 157 total cpu time spent up to now is 120.0 secs Computing kpt #: 158 total cpu time spent up to now is 120.4 secs Computing kpt #: 159 total cpu time spent up to now is 120.8 secs Computing kpt #: 160 total cpu time spent up to now is 121.1 secs Computing kpt #: 161 total cpu time spent up to now is 121.5 secs Computing kpt #: 162 total cpu time spent up to now is 121.9 secs Computing kpt #: 163 total cpu time spent up to now is 122.3 secs Computing kpt #: 164 total cpu time spent up to now is 122.6 secs Computing kpt #: 165 total cpu time spent up to now is 123.1 secs Computing kpt #: 166 total cpu time spent up to now is 123.4 secs Computing kpt #: 167 total cpu time spent up to now is 123.8 secs Computing kpt #: 168 total cpu time spent up to now is 124.1 secs Computing kpt #: 169 total cpu time spent up to now is 124.5 secs Computing kpt #: 170 total cpu time spent up to now is 124.9 secs Computing kpt #: 171 total cpu time spent up to now is 125.2 secs Computing kpt #: 172 total cpu time spent up to now is 125.5 secs Computing kpt #: 173 total cpu time spent up to now is 125.9 secs Computing kpt #: 174 total cpu time spent up to now is 126.2 secs Computing kpt #: 175 total cpu time spent up to now is 126.5 secs Computing kpt #: 176 total cpu time spent up to now is 126.8 secs Computing kpt #: 177 total cpu time spent up to now is 127.2 secs Computing kpt #: 178 total cpu time spent up to now is 127.5 secs Computing kpt #: 179 total cpu time spent up to now is 127.8 secs Computing kpt #: 180 total cpu time spent up to now is 128.2 secs Computing kpt #: 181 total cpu time spent up to now is 128.5 secs Computing kpt #: 182 total cpu time spent up to now is 129.0 secs Computing kpt #: 183 total cpu time spent up to now is 129.3 secs Computing kpt #: 184 total cpu time spent up to now is 129.7 secs Computing kpt #: 185 total cpu time spent up to now is 130.2 secs Computing kpt #: 186 total cpu time spent up to now is 130.6 secs Computing kpt #: 187 total cpu time spent up to now is 131.0 secs Computing kpt #: 188 total cpu time spent up to now is 131.5 secs Computing kpt #: 189 total cpu time spent up to now is 131.9 secs Computing kpt #: 190 total cpu time spent up to now is 132.2 secs Computing kpt #: 191 total cpu time spent up to now is 132.5 secs Computing kpt #: 192 total cpu time spent up to now is 132.9 secs Computing kpt #: 193 total cpu time spent up to now is 133.2 secs Computing kpt #: 194 total cpu time spent up to now is 133.5 secs Computing kpt #: 195 total cpu time spent up to now is 133.9 secs Computing kpt #: 196 total cpu time spent up to now is 134.4 secs Computing kpt #: 197 total cpu time spent up to now is 135.3 secs Computing kpt #: 198 total cpu time spent up to now is 135.7 secs Computing kpt #: 199 total cpu time spent up to now is 136.0 secs Computing kpt #: 200 total cpu time spent up to now is 136.4 secs Computing kpt #: 201 total cpu time spent up to now is 136.8 secs Computing kpt #: 202 total cpu time spent up to now is 137.2 secs Computing kpt #: 203 total cpu time spent up to now is 137.6 secs Computing kpt #: 204 total cpu time spent up to now is 138.0 secs Computing kpt #: 205 total cpu time spent up to now is 138.8 secs Computing kpt #: 206 total cpu time spent up to now is 139.2 secs Computing kpt #: 207 total cpu time spent up to now is 139.5 secs Computing kpt #: 208 total cpu time spent up to now is 139.9 secs Computing kpt #: 209 total cpu time spent up to now is 140.2 secs Computing kpt #: 210 total cpu time spent up to now is 140.6 secs Computing kpt #: 211 total cpu time spent up to now is 141.0 secs Computing kpt #: 212 total cpu time spent up to now is 141.4 secs Computing kpt #: 213 total cpu time spent up to now is 141.9 secs Computing kpt #: 214 total cpu time spent up to now is 142.4 secs Computing kpt #: 215 total cpu time spent up to now is 142.9 secs Computing kpt #: 216 total cpu time spent up to now is 143.4 secs Computing kpt #: 217 total cpu time spent up to now is 144.0 secs Computing kpt #: 218 total cpu time spent up to now is 144.5 secs Computing kpt #: 219 total cpu time spent up to now is 145.1 secs Computing kpt #: 220 total cpu time spent up to now is 145.6 secs Computing kpt #: 221 total cpu time spent up to now is 146.3 secs Computing kpt #: 222 total cpu time spent up to now is 147.1 secs Computing kpt #: 223 total cpu time spent up to now is 147.9 secs Computing kpt #: 224 total cpu time spent up to now is 148.5 secs Computing kpt #: 225 total cpu time spent up to now is 149.5 secs Computing kpt #: 226 total cpu time spent up to now is 150.1 secs Computing kpt #: 227 total cpu time spent up to now is 150.9 secs Computing kpt #: 228 total cpu time spent up to now is 151.5 secs Computing kpt #: 229 total cpu time spent up to now is 151.9 secs Computing kpt #: 230 total cpu time spent up to now is 152.3 secs Computing kpt #: 231 total cpu time spent up to now is 152.7 secs Computing kpt #: 232 total cpu time spent up to now is 153.1 secs Computing kpt #: 233 total cpu time spent up to now is 153.4 secs Computing kpt #: 234 total cpu time spent up to now is 153.9 secs Computing kpt #: 235 total cpu time spent up to now is 154.4 secs Computing kpt #: 236 total cpu time spent up to now is 155.3 secs Computing kpt #: 237 total cpu time spent up to now is 155.8 secs Computing kpt #: 238 total cpu time spent up to now is 156.3 secs Computing kpt #: 239 total cpu time spent up to now is 156.7 secs Computing kpt #: 240 total cpu time spent up to now is 157.0 secs Computing kpt #: 241 total cpu time spent up to now is 157.4 secs Computing kpt #: 242 total cpu time spent up to now is 157.7 secs Computing kpt #: 243 total cpu time spent up to now is 158.2 secs Computing kpt #: 244 total cpu time spent up to now is 158.6 secs Computing kpt #: 245 total cpu time spent up to now is 159.0 secs Computing kpt #: 246 total cpu time spent up to now is 159.4 secs Computing kpt #: 247 total cpu time spent up to now is 160.0 secs Computing kpt #: 248 total cpu time spent up to now is 160.4 secs Computing kpt #: 249 total cpu time spent up to now is 160.8 secs Computing kpt #: 250 total cpu time spent up to now is 161.2 secs Computing kpt #: 251 total cpu time spent up to now is 161.6 secs Computing kpt #: 252 total cpu time spent up to now is 161.9 secs Computing kpt #: 253 total cpu time spent up to now is 162.3 secs Computing kpt #: 254 total cpu time spent up to now is 162.6 secs Computing kpt #: 255 total cpu time spent up to now is 163.0 secs Computing kpt #: 256 total cpu time spent up to now is 163.3 secs Computing kpt #: 257 total cpu time spent up to now is 163.7 secs Computing kpt #: 258 total cpu time spent up to now is 164.1 secs Computing kpt #: 259 total cpu time spent up to now is 164.5 secs Computing kpt #: 260 total cpu time spent up to now is 165.0 secs Computing kpt #: 261 total cpu time spent up to now is 165.5 secs Computing kpt #: 262 total cpu time spent up to now is 166.1 secs Computing kpt #: 263 total cpu time spent up to now is 166.6 secs Computing kpt #: 264 total cpu time spent up to now is 167.0 secs Computing kpt #: 265 total cpu time spent up to now is 167.4 secs Computing kpt #: 266 total cpu time spent up to now is 167.8 secs Computing kpt #: 267 total cpu time spent up to now is 168.3 secs Computing kpt #: 268 total cpu time spent up to now is 168.7 secs Computing kpt #: 269 total cpu time spent up to now is 169.1 secs Computing kpt #: 270 total cpu time spent up to now is 169.6 secs Computing kpt #: 271 total cpu time spent up to now is 170.2 secs Computing kpt #: 272 total cpu time spent up to now is 170.7 secs Computing kpt #: 273 total cpu time spent up to now is 171.3 secs Computing kpt #: 274 total cpu time spent up to now is 171.8 secs Computing kpt #: 275 total cpu time spent up to now is 172.3 secs Computing kpt #: 276 total cpu time spent up to now is 172.9 secs Computing kpt #: 277 total cpu time spent up to now is 173.4 secs Computing kpt #: 278 total cpu time spent up to now is 173.9 secs Computing kpt #: 279 total cpu time spent up to now is 174.3 secs Computing kpt #: 280 total cpu time spent up to now is 174.8 secs Computing kpt #: 281 total cpu time spent up to now is 175.2 secs Computing kpt #: 282 total cpu time spent up to now is 175.7 secs Computing kpt #: 283 total cpu time spent up to now is 176.4 secs Computing kpt #: 284 total cpu time spent up to now is 177.0 secs Computing kpt #: 285 total cpu time spent up to now is 177.5 secs Computing kpt #: 286 total cpu time spent up to now is 178.0 secs Computing kpt #: 287 total cpu time spent up to now is 178.5 secs Computing kpt #: 288 total cpu time spent up to now is 179.0 secs Computing kpt #: 289 total cpu time spent up to now is 179.4 secs Computing kpt #: 290 total cpu time spent up to now is 179.9 secs Computing kpt #: 291 total cpu time spent up to now is 180.3 secs Computing kpt #: 292 total cpu time spent up to now is 180.7 secs Computing kpt #: 293 total cpu time spent up to now is 181.2 secs Computing kpt #: 294 total cpu time spent up to now is 181.6 secs Computing kpt #: 295 total cpu time spent up to now is 182.4 secs Computing kpt #: 296 total cpu time spent up to now is 183.0 secs Computing kpt #: 297 total cpu time spent up to now is 183.6 secs Computing kpt #: 298 total cpu time spent up to now is 184.2 secs Computing kpt #: 299 total cpu time spent up to now is 184.9 secs Computing kpt #: 300 total cpu time spent up to now is 185.7 secs Computing kpt #: 301 total cpu time spent up to now is 186.5 secs Computing kpt #: 302 total cpu time spent up to now is 187.5 secs Computing kpt #: 303 total cpu time spent up to now is 188.0 secs Computing kpt #: 304 total cpu time spent up to now is 188.6 secs Computing kpt #: 305 total cpu time spent up to now is 189.2 secs Computing kpt #: 306 total cpu time spent up to now is 189.9 secs Computing kpt #: 307 total cpu time spent up to now is 190.5 secs Computing kpt #: 308 total cpu time spent up to now is 191.2 secs Computing kpt #: 309 total cpu time spent up to now is 191.7 secs Computing kpt #: 310 total cpu time spent up to now is 192.1 secs Computing kpt #: 311 total cpu time spent up to now is 192.5 secs Computing kpt #: 312 total cpu time spent up to now is 192.8 secs Computing kpt #: 313 total cpu time spent up to now is 193.2 secs Computing kpt #: 314 total cpu time spent up to now is 193.6 secs Computing kpt #: 315 total cpu time spent up to now is 193.9 secs Computing kpt #: 316 total cpu time spent up to now is 194.3 secs Computing kpt #: 317 total cpu time spent up to now is 194.6 secs Computing kpt #: 318 total cpu time spent up to now is 195.0 secs Computing kpt #: 319 total cpu time spent up to now is 195.3 secs Computing kpt #: 320 total cpu time spent up to now is 195.7 secs Computing kpt #: 321 total cpu time spent up to now is 196.0 secs Computing kpt #: 322 total cpu time spent up to now is 196.3 secs Computing kpt #: 323 total cpu time spent up to now is 196.7 secs Computing kpt #: 324 total cpu time spent up to now is 197.0 secs Computing kpt #: 325 total cpu time spent up to now is 197.3 secs Computing kpt #: 326 total cpu time spent up to now is 197.8 secs Computing kpt #: 327 total cpu time spent up to now is 198.2 secs Computing kpt #: 328 total cpu time spent up to now is 198.8 secs Computing kpt #: 329 total cpu time spent up to now is 199.2 secs Computing kpt #: 330 total cpu time spent up to now is 199.6 secs Computing kpt #: 331 total cpu time spent up to now is 200.0 secs Computing kpt #: 332 total cpu time spent up to now is 200.4 secs Computing kpt #: 333 total cpu time spent up to now is 200.8 secs Computing kpt #: 334 total cpu time spent up to now is 201.2 secs Computing kpt #: 335 total cpu time spent up to now is 201.8 secs Computing kpt #: 336 total cpu time spent up to now is 202.7 secs Computing kpt #: 337 total cpu time spent up to now is 203.1 secs Computing kpt #: 338 total cpu time spent up to now is 203.8 secs Computing kpt #: 339 total cpu time spent up to now is 204.3 secs Computing kpt #: 340 total cpu time spent up to now is 205.2 secs Computing kpt #: 341 total cpu time spent up to now is 205.7 secs Computing kpt #: 342 total cpu time spent up to now is 206.2 secs Computing kpt #: 343 total cpu time spent up to now is 206.6 secs Computing kpt #: 344 total cpu time spent up to now is 206.9 secs Computing kpt #: 345 total cpu time spent up to now is 207.3 secs Computing kpt #: 346 total cpu time spent up to now is 207.6 secs Computing kpt #: 347 total cpu time spent up to now is 208.0 secs Computing kpt #: 348 total cpu time spent up to now is 208.3 secs Computing kpt #: 349 total cpu time spent up to now is 208.7 secs Computing kpt #: 350 total cpu time spent up to now is 209.0 secs Computing kpt #: 351 total cpu time spent up to now is 209.4 secs Computing kpt #: 352 total cpu time spent up to now is 209.7 secs Computing kpt #: 353 total cpu time spent up to now is 210.1 secs Computing kpt #: 354 total cpu time spent up to now is 210.4 secs Computing kpt #: 355 total cpu time spent up to now is 210.8 secs Computing kpt #: 356 total cpu time spent up to now is 211.1 secs Computing kpt #: 357 total cpu time spent up to now is 211.5 secs Computing kpt #: 358 total cpu time spent up to now is 211.8 secs Computing kpt #: 359 total cpu time spent up to now is 212.2 secs Computing kpt #: 360 total cpu time spent up to now is 212.5 secs Computing kpt #: 361 total cpu time spent up to now is 213.0 secs Computing kpt #: 362 total cpu time spent up to now is 213.3 secs Computing kpt #: 363 total cpu time spent up to now is 213.7 secs Computing kpt #: 364 total cpu time spent up to now is 214.1 secs Computing kpt #: 365 total cpu time spent up to now is 214.5 secs Computing kpt #: 366 total cpu time spent up to now is 214.9 secs Computing kpt #: 367 total cpu time spent up to now is 215.3 secs Computing kpt #: 368 total cpu time spent up to now is 215.7 secs Computing kpt #: 369 total cpu time spent up to now is 216.1 secs Computing kpt #: 370 total cpu time spent up to now is 216.6 secs Computing kpt #: 371 total cpu time spent up to now is 217.2 secs Computing kpt #: 372 total cpu time spent up to now is 217.7 secs Computing kpt #: 373 total cpu time spent up to now is 218.2 secs Computing kpt #: 374 total cpu time spent up to now is 218.8 secs Computing kpt #: 375 total cpu time spent up to now is 219.2 secs Computing kpt #: 376 total cpu time spent up to now is 219.6 secs Computing kpt #: 377 total cpu time spent up to now is 220.0 secs Computing kpt #: 378 total cpu time spent up to now is 220.3 secs Computing kpt #: 379 total cpu time spent up to now is 220.8 secs Computing kpt #: 380 total cpu time spent up to now is 221.3 secs Computing kpt #: 381 total cpu time spent up to now is 221.8 secs Computing kpt #: 382 total cpu time spent up to now is 222.2 secs Computing kpt #: 383 total cpu time spent up to now is 222.6 secs Computing kpt #: 384 total cpu time spent up to now is 223.1 secs Computing kpt #: 385 total cpu time spent up to now is 223.6 secs Computing kpt #: 386 total cpu time spent up to now is 224.1 secs Computing kpt #: 387 total cpu time spent up to now is 225.0 secs Computing kpt #: 388 total cpu time spent up to now is 225.7 secs Computing kpt #: 389 total cpu time spent up to now is 226.4 secs Computing kpt #: 390 total cpu time spent up to now is 227.0 secs Computing kpt #: 391 total cpu time spent up to now is 228.5 secs Computing kpt #: 392 total cpu time spent up to now is 229.9 secs Computing kpt #: 393 total cpu time spent up to now is 230.4 secs Computing kpt #: 394 total cpu time spent up to now is 230.8 secs Computing kpt #: 395 total cpu time spent up to now is 231.3 secs Computing kpt #: 396 total cpu time spent up to now is 231.8 secs Computing kpt #: 397 total cpu time spent up to now is 232.2 secs Computing kpt #: 398 total cpu time spent up to now is 232.9 secs Computing kpt #: 399 total cpu time spent up to now is 233.4 secs Computing kpt #: 400 total cpu time spent up to now is 234.1 secs Computing kpt #: 401 total cpu time spent up to now is 234.5 secs Computing kpt #: 402 total cpu time spent up to now is 235.1 secs ethr = 5.00E-11, avg # of iterations = 23.0 total cpu time spent up to now is 235.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1665 PWs) bands (ev): -12.8026 -12.8026 -3.0675 -3.0675 -1.8134 -1.8134 0.7749 0.7749 1.5548 1.5548 1.9932 1.9932 2.2377 2.2377 2.3857 2.3857 2.9744 2.9744 3.1992 3.1992 11.2055 11.2055 12.1620 12.1620 12.2429 12.2429 13.7031 13.7031 k = 0.0091 0.0052-0.0000 ( 1665 PWs) bands (ev): -12.8024 -12.8024 -3.0680 -3.0666 -1.8146 -1.8113 0.7745 0.7770 1.5547 1.5547 1.9847 2.0008 2.2372 2.2372 2.3799 2.3906 2.9740 2.9740 3.1994 3.1994 11.2008 11.2111 12.1546 12.1669 12.2419 12.2420 13.7031 13.7074 k = 0.0182 0.0105-0.0000 ( 1657 PWs) bands (ev): -12.8018 -12.8017 -3.0680 -3.0654 -1.8149 -1.8082 0.7758 0.7809 1.5546 1.5547 1.9752 2.0076 2.2358 2.2358 2.3733 2.3948 2.9730 2.9731 3.2002 3.2002 11.1969 11.2177 12.1444 12.1697 12.2386 12.2394 13.7074 13.7158 k = 0.0273 0.0157-0.0000 ( 1647 PWs) bands (ev): -12.8007 -12.8006 -3.0678 -3.0639 -1.8143 -1.8042 0.7787 0.7866 1.5544 1.5546 1.9646 2.0136 2.2333 2.2336 2.3658 2.3983 2.9712 2.9715 3.2014 3.2016 11.1938 11.2251 12.1310 12.1706 12.2330 12.2356 13.7158 13.7284 k = 0.0364 0.0210-0.0000 ( 1647 PWs) bands (ev): -12.7993 -12.7991 -3.0672 -3.0620 -1.8127 -1.7993 0.7833 0.7939 1.5541 1.5544 1.9527 2.0190 2.2298 2.2304 2.3576 2.4011 2.9686 2.9693 3.2031 3.2036 11.1911 11.2332 12.1139 12.1697 12.2252 12.2311 13.7283 13.7450 k = 0.0455 0.0262-0.0000 ( 1647 PWs) bands (ev): -12.7974 -12.7971 -3.0662 -3.0597 -1.8103 -1.7936 0.7893 0.8028 1.5536 1.5543 1.9395 2.0238 2.2253 2.2265 2.3487 2.4033 2.9652 2.9666 3.2054 3.2062 11.1889 11.2421 12.0932 12.1668 12.2157 12.2260 13.7447 13.7654 k = 0.0545 0.0315-0.0000 ( 1649 PWs) bands (ev): -12.7950 -12.7947 -3.0649 -3.0572 -1.8069 -1.7869 0.7967 0.8133 1.5529 1.5540 1.9250 2.0280 2.2198 2.2219 2.3392 2.4052 2.9610 2.9633 3.2083 3.2097 11.1870 11.2516 12.0686 12.1613 12.2052 12.2206 13.7650 13.7896 k = 0.0636 0.0367-0.0000 ( 1653 PWs) bands (ev): -12.7923 -12.7920 -3.0633 -3.0543 -1.8026 -1.7794 0.8053 0.8252 1.5519 1.5538 1.9090 2.0316 2.2135 2.2166 2.3294 2.4068 2.9559 2.9595 3.2118 3.2140 11.1852 11.2616 12.0404 12.1524 12.1950 12.2150 13.7889 13.8173 k = 0.0727 0.0420-0.0000 ( 1649 PWs) bands (ev): -12.7892 -12.7888 -3.0612 -3.0511 -1.7974 -1.7710 0.8150 0.8384 1.5506 1.5534 1.8916 2.0345 2.2066 2.2108 2.3193 2.4084 2.9500 2.9553 3.2161 3.2192 11.1833 11.2722 12.0089 12.1395 12.1861 12.2092 13.8162 13.8485 k = 0.0818 0.0472-0.0000 ( 1641 PWs) bands (ev): -12.7857 -12.7852 -3.0588 -3.0475 -1.7913 -1.7618 0.8255 0.8526 1.5489 1.5529 1.8727 2.0365 2.1994 2.2045 2.3093 2.4100 2.9432 2.9505 3.2212 3.2254 11.1812 11.2829 11.9744 12.1227 12.1785 12.2033 13.8468 13.8829 k = 0.0909 0.0525-0.0000 ( 1649 PWs) bands (ev): -12.7818 -12.7813 -3.0562 -3.0437 -1.7844 -1.7517 0.8366 0.8678 1.5467 1.5523 1.8523 2.0373 2.1922 2.1977 2.2996 2.4120 2.9356 2.9454 3.2272 3.2326 11.1784 11.2935 11.9369 12.1027 12.1716 12.1969 13.8804 13.9203 k = 0.1000 0.0577-0.0000 ( 1645 PWs) bands (ev): -12.7775 -12.7770 -3.0532 -3.0396 -1.7765 -1.7408 0.8481 0.8837 1.5441 1.5515 1.8305 2.0363 2.1857 2.1905 2.2906 2.4144 2.9272 2.9399 3.2343 3.2409 11.1748 11.3039 11.8969 12.0805 12.1651 12.1904 13.9169 13.9608 k = 0.1091 0.0630-0.0000 ( 1645 PWs) bands (ev): -12.7729 -12.7723 -3.0499 -3.0352 -1.7678 -1.7292 0.8596 0.9000 1.5409 1.5505 1.8073 2.0328 2.1804 2.1831 2.2828 2.4175 2.9182 2.9341 3.2423 3.2503 11.1704 11.3140 11.8545 12.0563 12.1586 12.1835 13.9561 14.0040 k = 0.1182 0.0682-0.0000 ( 1641 PWs) bands (ev): -12.7679 -12.7673 -3.0462 -3.0306 -1.7583 -1.7168 0.8709 0.9165 1.5370 1.5492 1.7829 2.0265 2.1754 2.1764 2.2770 2.4216 2.9085 2.9281 3.2515 3.2609 11.1648 11.3234 11.8101 12.0307 12.1519 12.1764 13.9977 14.0499 k = 0.1273 0.0735-0.0000 ( 1637 PWs) bands (ev): -12.7626 -12.7620 -3.0423 -3.0257 -1.7480 -1.7036 0.8817 0.9328 1.5325 1.5475 1.7573 2.0168 2.1675 2.1735 2.2742 2.4269 2.8982 2.9221 3.2620 3.2728 11.1579 11.3319 11.7637 12.0037 12.1448 12.1689 14.0415 14.0984 k = 0.1364 0.0787-0.0000 ( 1637 PWs) bands (ev): -12.7570 -12.7563 -3.0381 -3.0205 -1.7368 -1.6897 0.8917 0.9485 1.5273 1.5453 1.7308 2.0040 2.1593 2.1707 2.2758 2.4335 2.8875 2.9162 3.2737 3.2859 11.1495 11.3393 11.7156 11.9755 12.1373 12.1610 14.0872 14.1491 k = 0.1455 0.0840-0.0000 ( 1637 PWs) bands (ev): -12.7511 -12.7504 -3.0337 -3.0152 -1.7249 -1.6751 0.9005 0.9634 1.5214 1.5426 1.7035 1.9884 2.1510 2.1667 2.2828 2.4417 2.8765 2.9107 3.2868 3.3002 11.1396 11.3453 11.6660 11.9462 12.1294 12.1527 14.1347 14.2019 k = 0.1545 0.0892-0.0000 ( 1637 PWs) bands (ev): -12.7449 -12.7442 -3.0290 -3.0097 -1.7122 -1.6599 0.9078 0.9770 1.5148 1.5391 1.6758 1.9704 2.1425 2.1611 2.2960 2.4516 2.8654 2.9057 3.3012 3.3159 11.1280 11.3497 11.6150 11.9156 12.1210 12.1440 14.1835 14.2566 k = 0.1636 0.0945-0.0000 ( 1637 PWs) bands (ev): -12.7385 -12.7377 -3.0240 -3.0039 -1.6988 -1.6440 0.9133 0.9890 1.5075 1.5348 1.6480 1.9506 2.1339 2.1536 2.3149 2.4632 2.8543 2.9018 3.3171 3.3329 11.1147 11.3520 11.5629 11.8837 12.1122 12.1350 14.2333 14.3128 k = 0.1727 0.0997-0.0000 ( 1637 PWs) bands (ev): -12.7318 -12.7310 -3.0188 -2.9980 -1.6847 -1.6276 0.9168 0.9988 1.4996 1.5292 1.6205 1.9293 2.1251 2.1447 2.3391 2.4764 2.8436 2.8992 3.3345 3.3512 11.0998 11.3520 11.5098 11.8503 12.1029 12.1256 14.2836 14.3702 k = 0.1818 0.1050-0.0000 ( 1631 PWs) bands (ev): -12.7249 -12.7241 -3.0134 -2.9920 -1.6699 -1.6105 0.9180 1.0063 1.4912 1.5221 1.5942 1.9069 2.1161 2.1347 2.3678 2.4910 2.8336 2.8987 3.3535 3.3710 11.0832 11.3489 11.4564 11.8151 12.0931 12.1158 14.3340 14.4281 k = 0.1909 0.1102-0.0000 ( 1631 PWs) bands (ev): -12.7177 -12.7169 -3.0078 -2.9858 -1.6544 -1.5929 0.9168 1.0109 1.4824 1.5126 1.5697 1.8835 2.1070 2.1239 2.4001 2.5065 2.8248 2.9010 3.3740 3.3922 11.0651 11.3402 11.4048 11.7778 12.0829 12.1056 14.3837 14.4860 k = 0.2000 0.1155-0.0000 ( 1639 PWs) bands (ev): -12.7105 -12.7096 -3.0021 -2.9796 -1.6384 -1.5749 0.9130 1.0123 1.4732 1.4999 1.5485 1.8595 2.0976 2.1127 2.4350 2.5222 2.8180 2.9069 3.3963 3.4148 11.0454 11.3160 11.3648 11.7380 12.0723 12.0950 14.4320 14.5429 k = 0.2091 0.1207-0.0000 ( 1639 PWs) bands (ev): -12.7030 -12.7022 -2.9962 -2.9732 -1.6217 -1.5564 0.9067 1.0103 1.4638 1.4836 1.5312 1.8349 2.0881 2.1011 2.4711 2.5372 2.8143 2.9174 3.4203 3.4390 11.0245 11.2682 11.3443 11.6954 12.0612 12.0841 14.4780 14.5977 k = 0.2182 0.1260-0.0000 ( 1633 PWs) bands (ev): -12.6955 -12.6946 -2.9901 -2.9667 -1.6045 -1.5374 0.8978 1.0047 1.4542 1.4647 1.5169 1.8099 2.0785 2.0893 2.5064 2.5506 2.8156 2.9335 3.4463 3.4648 11.0024 11.2109 11.3292 11.6494 12.0499 12.0729 14.5207 14.6490 k = 0.2273 0.1312-0.0000 ( 1634 PWs) bands (ev): -12.6878 -12.6869 -2.9839 -2.9602 -1.5868 -1.5181 0.8864 0.9954 1.4446 1.4451 1.5042 1.7846 2.0687 2.0774 2.5380 2.5614 2.8244 2.9560 3.4742 3.4924 10.9792 11.1499 11.3131 11.5996 12.0382 12.0613 14.5585 14.6944 k = 0.2364 0.1365-0.0000 ( 1642 PWs) bands (ev): -12.6800 -12.6791 -2.9776 -2.9537 -1.5686 -1.4985 0.8726 0.9824 1.4260 1.4350 1.4919 1.7590 2.0587 2.0654 2.5631 2.5692 2.8432 2.9851 3.5045 3.5218 10.9552 11.0865 11.2948 11.5454 12.0263 12.0493 14.5902 14.7312 k = 0.2455 0.1417-0.0000 ( 1638 PWs) bands (ev): -12.6722 -12.6713 -2.9712 -2.9471 -1.5500 -1.4786 0.8567 0.9658 1.4079 1.4254 1.4795 1.7332 2.0487 2.0535 2.5738 2.5797 2.8738 3.0205 3.5373 3.5532 10.9305 11.0207 11.2739 11.4865 12.0142 12.0372 14.6141 14.7559 k = 0.2545 0.1470-0.0000 ( 1636 PWs) bands (ev): -12.6644 -12.6635 -2.9647 -2.9406 -1.5309 -1.4585 0.8387 0.9460 1.3911 1.4158 1.4669 1.7073 2.0386 2.0417 2.5754 2.5878 2.9155 3.0617 3.5730 3.5870 10.9051 10.9523 11.2503 11.4223 12.0021 12.0249 14.6284 14.7646 k = 0.2636 0.1522-0.0000 ( 1636 PWs) bands (ev): -12.6565 -12.6556 -2.9582 -2.9341 -1.5116 -1.4382 0.8190 0.9234 1.3756 1.4064 1.4540 1.6813 2.0284 2.0299 2.5743 2.5894 2.9660 3.1074 3.6120 3.6233 10.8794 10.8812 11.2241 11.3526 11.9899 12.0125 14.6317 14.7544 k = 0.2727 0.1575-0.0000 ( 1640 PWs) bands (ev): -12.6487 -12.6478 -2.9517 -2.9276 -1.4919 -1.4179 0.7977 0.8983 1.3611 1.3970 1.4409 1.6553 2.0182 2.0184 2.5712 2.5864 3.0225 3.1564 3.6549 3.6627 10.8070 10.8532 11.1954 11.2769 11.9778 12.0000 14.6231 14.7248 k = 0.2818 0.1627-0.0000 ( 1636 PWs) bands (ev): -12.6409 -12.6400 -2.9451 -2.9211 -1.4720 -1.3975 0.7752 0.8713 1.3474 1.3877 1.4277 1.6293 2.0071 2.0081 2.5665 2.5805 3.0828 3.2073 3.7024 3.7057 10.7295 10.8268 11.1647 11.1952 11.9659 11.9876 14.6027 14.6785 k = 0.2909 0.1680-0.0000 ( 1640 PWs) bands (ev): -12.6331 -12.6323 -2.9385 -2.9148 -1.4520 -1.3771 0.7517 0.8428 1.3343 1.3785 1.4146 1.6035 1.9960 1.9981 2.5604 2.5727 3.1448 3.2589 3.7527 3.7549 10.6482 10.7999 11.1077 11.1320 11.9541 11.9752 14.5711 14.6199 k = 0.3000 0.1732-0.0000 ( 1636 PWs) bands (ev): -12.6255 -12.6247 -2.9320 -2.9086 -1.4318 -1.3569 0.7275 0.8132 1.3215 1.3693 1.4017 1.5778 1.9851 1.9881 2.5535 2.5639 3.2069 3.3098 3.8045 3.8133 10.5630 10.7720 11.0149 11.0978 11.9426 11.9631 14.5304 14.5540 k = 0.3091 0.1785-0.0000 ( 1634 PWs) bands (ev): -12.6180 -12.6172 -2.9255 -2.9025 -1.4115 -1.3368 0.7027 0.7830 1.3089 1.3602 1.3892 1.5523 1.9746 1.9783 2.5460 2.5544 3.2677 3.3589 3.8618 3.8778 10.4735 10.7413 10.9189 11.0626 11.9314 11.9511 14.4827 14.4849 k = 0.3182 0.1837-0.0000 ( 1634 PWs) bands (ev): -12.6106 -12.6098 -2.9191 -2.8965 -1.3912 -1.3169 0.6777 0.7524 1.2961 1.3511 1.3773 1.5272 1.9644 1.9686 2.5380 2.5446 3.3260 3.4056 3.9249 3.9486 10.3796 10.7015 10.8264 11.0267 11.9205 11.9395 14.4157 14.4305 k = 0.3273 0.1890-0.0000 ( 1628 PWs) bands (ev): -12.6034 -12.6026 -2.9128 -2.8907 -1.3710 -1.2974 0.6527 0.7218 1.2833 1.3420 1.3661 1.5026 1.9546 1.9592 2.5298 2.5348 3.3810 3.4494 3.9942 4.0257 10.2815 10.6349 10.7558 10.9905 11.9101 11.9282 14.3484 14.3761 k = 0.3364 0.1942-0.0000 ( 1624 PWs) bands (ev): -12.5964 -12.5956 -2.9065 -2.8851 -1.3508 -1.2783 0.6277 0.6914 1.2702 1.3329 1.3555 1.4786 1.9451 1.9501 2.5215 2.5250 3.4320 3.4901 4.0698 4.1084 10.1792 10.5349 10.7140 10.9544 11.9000 11.9173 14.2843 14.3211 k = 0.3455 0.1994-0.0000 ( 1632 PWs) bands (ev): -12.5897 -12.5889 -2.9005 -2.8797 -1.3310 -1.2597 0.6031 0.6615 1.2571 1.3236 1.3458 1.4552 1.9361 1.9412 2.5132 2.5155 3.4789 3.5278 4.1513 4.1963 10.0729 10.4181 10.6852 10.9187 11.8904 11.9068 14.2242 14.2671 k = 0.3545 0.2047-0.0000 ( 1632 PWs) bands (ev): -12.5831 -12.5824 -2.8946 -2.8746 -1.3113 -1.2417 0.5790 0.6323 1.2440 1.3141 1.3368 1.4328 1.9274 1.9326 2.5051 2.5063 3.5218 3.5627 4.2381 4.2886 9.9632 10.2934 10.6615 10.8837 11.8813 11.8967 14.1687 14.2150 k = 0.3636 0.2099-0.0000 ( 1632 PWs) bands (ev): -12.5769 -12.5762 -2.8888 -2.8697 -1.2920 -1.2244 0.5556 0.6040 1.2309 1.3043 1.3286 1.4115 1.9192 1.9244 2.4971 2.4974 3.5608 3.5949 4.3294 4.3845 9.8507 10.1640 10.6406 10.8498 11.8727 11.8872 14.1178 14.1657 k = 0.3727 0.2152-0.0000 ( 1628 PWs) bands (ev): -12.5709 -12.5703 -2.8833 -2.8650 -1.2732 -1.2078 0.5331 0.5768 1.2182 1.2941 1.3211 1.3916 1.9114 1.9166 2.4890 2.4894 3.5963 3.6246 4.4244 4.4830 9.7361 10.0316 10.6217 10.8171 11.8646 11.8782 14.0716 14.1195 k = 0.3818 0.2204-0.0000 ( 1634 PWs) bands (ev): -12.5653 -12.5647 -2.8779 -2.8607 -1.2549 -1.1921 0.5114 0.5507 1.2059 1.2833 1.3142 1.3733 1.9041 1.9091 2.4811 2.4820 3.6285 3.6521 4.5222 4.5834 9.6201 9.8975 10.6045 10.7857 11.8570 11.8697 14.0300 14.0767 k = 0.3909 0.2257-0.0000 ( 1630 PWs) bands (ev): -12.5599 -12.5594 -2.8729 -2.8567 -1.2371 -1.1773 0.4910 0.5260 1.1943 1.2718 1.3079 1.3569 1.8973 1.9021 2.4736 2.4750 3.6577 3.6773 4.6217 4.6846 9.5040 9.7629 10.5890 10.7558 11.8500 11.8617 13.9927 14.0375 k = 0.4000 0.2309-0.0000 ( 1630 PWs) bands (ev): -12.5549 -12.5544 -2.8680 -2.8529 -1.2201 -1.1636 0.4718 0.5028 1.1833 1.2596 1.3022 1.3424 1.8911 1.8956 2.4667 2.4684 3.6841 3.7004 4.7219 4.7856 9.3887 9.6291 10.5751 10.7275 11.8435 11.8543 13.9597 14.0018 k = 0.4091 0.2362-0.0000 ( 1630 PWs) bands (ev): -12.5503 -12.5498 -2.8635 -2.8495 -1.2039 -1.1511 0.4539 0.4812 1.1733 1.2467 1.2971 1.3300 1.8853 1.8896 2.4604 2.4623 3.7080 3.7215 4.8217 4.8854 9.2755 9.4973 10.5629 10.7009 11.8376 11.8475 13.9306 13.9695 k = 0.4182 0.2414-0.0000 ( 1638 PWs) bands (ev): -12.5461 -12.5457 -2.8593 -2.8466 -1.1885 -1.1397 0.4375 0.4612 1.1643 1.2334 1.2925 1.3194 1.8801 1.8840 2.4546 2.4566 3.7294 3.7406 4.9200 4.9827 9.1658 9.3687 10.5522 10.6760 11.8323 11.8412 13.9052 13.9407 k = 0.4273 0.2467-0.0000 ( 1638 PWs) bands (ev): -12.5423 -12.5419 -2.8553 -2.8439 -1.1741 -1.1297 0.4226 0.4431 1.1564 1.2201 1.2886 1.3105 1.8754 1.8789 2.4495 2.4515 3.7484 3.7576 5.0156 5.0763 9.0613 9.2449 10.5434 10.6530 11.8276 11.8355 13.8833 13.9151 k = 0.4364 0.2519-0.0000 ( 1642 PWs) bands (ev): -12.5389 -12.5385 -2.8517 -2.8416 -1.1607 -1.1210 0.4094 0.4268 1.1497 1.2071 1.2851 1.3030 1.8712 1.8744 2.4449 2.4468 3.7651 3.7727 5.1069 5.1645 8.9637 9.1275 10.5362 10.6318 11.8234 11.8304 13.8647 13.8927 k = 0.4455 0.2572-0.0000 ( 1642 PWs) bands (ev): -12.5359 -12.5356 -2.8484 -2.8397 -1.1485 -1.1138 0.3979 0.4124 1.1443 1.1946 1.2823 1.2967 1.8677 1.8704 2.4410 2.4428 3.7796 3.7857 5.1924 5.2456 8.8747 9.0181 10.5308 10.6125 11.8199 11.8259 13.8493 13.8734 k = 0.4545 0.2624-0.0000 ( 1640 PWs) bands (ev): -12.5333 -12.5331 -2.8455 -2.8382 -1.1375 -1.1081 0.3882 0.4000 1.1404 1.1830 1.2800 1.2914 1.8647 1.8670 2.4377 2.4393 3.7919 3.7968 5.2704 5.3180 8.7966 8.9185 10.5272 10.5952 11.8170 11.8220 13.8368 13.8569 k = 0.4636 0.2677-0.0000 ( 1636 PWs) bands (ev): -12.5312 -12.5310 -2.8430 -2.8371 -1.1278 -1.1040 0.3804 0.3896 1.1379 1.1724 1.2782 1.2871 1.8623 1.8642 2.4350 2.4363 3.8021 3.8058 5.3391 5.3795 8.7313 8.8308 10.5255 10.5797 11.8148 11.8188 13.8272 13.8433 k = 0.4727 0.2729-0.0000 ( 1640 PWs) bands (ev): -12.5296 -12.5294 -2.8408 -2.8364 -1.1195 -1.1014 0.3744 0.3812 1.1369 1.1630 1.2771 1.2836 1.8605 1.8619 2.4330 2.4340 3.8100 3.8127 5.3966 5.4285 8.6809 8.7568 10.5256 10.5662 11.8131 11.8161 13.8202 13.8323 k = 0.4818 0.2782-0.0000 ( 1634 PWs) bands (ev): -12.5284 -12.5283 -2.8391 -2.8361 -1.1126 -1.1005 0.3705 0.3750 1.1375 1.1550 1.2766 1.2808 1.8592 1.8602 2.4316 2.4323 3.8158 3.8175 5.4410 5.4631 8.6473 8.6986 10.5276 10.5546 11.8120 11.8141 13.8159 13.8240 k = 0.4909 0.2834-0.0000 ( 1638 PWs) bands (ev): -12.5276 -12.5276 -2.8377 -2.8362 -1.1072 -1.1011 0.3685 0.3707 1.1395 1.1483 1.2767 1.2787 1.8586 1.8591 2.4308 2.4312 3.8194 3.8203 5.4708 5.4821 8.6317 8.6576 10.5314 10.5449 11.8116 11.8126 13.8141 13.8182 k = 0.5000 0.2887-0.0000 ( 1638 PWs) bands (ev): -12.5274 -12.5274 -2.8368 -2.8368 -1.1034 -1.1034 0.3686 0.3686 1.1432 1.1432 1.2774 1.2774 1.8585 1.8585 2.4307 2.4307 3.8209 3.8209 5.4846 5.4846 8.6351 8.6351 10.5372 10.5372 11.8118 11.8118 13.8149 13.8149 k = 0.5000 0.2887-0.0000 ( 1638 PWs) bands (ev): -12.5274 -12.5274 -2.8368 -2.8368 -1.1034 -1.1034 0.3686 0.3686 1.1432 1.1432 1.2774 1.2774 1.8585 1.8585 2.4307 2.4307 3.8209 3.8209 5.4846 5.4846 8.6351 8.6351 10.5372 10.5372 11.8118 11.8118 13.8149 13.8149 k = 0.4948 0.2977-0.0000 ( 1638 PWs) bands (ev): -12.5273 -12.5273 -2.8369 -2.8365 -1.1040 -1.1024 0.3687 0.3696 1.1421 1.1448 1.2730 1.2822 1.8461 1.8691 2.4234 2.4379 3.8190 3.8205 5.4844 5.4844 8.6367 8.6394 10.5367 10.5390 11.8082 11.8115 13.8122 13.8167 k = 0.4896 0.3067-0.0000 ( 1636 PWs) bands (ev): -12.5271 -12.5271 -2.8370 -2.8361 -1.1042 -1.1011 0.3698 0.3716 1.1416 1.1470 1.2689 1.2875 1.8319 1.8779 2.4162 2.4450 3.8148 3.8179 5.4836 5.4837 8.6443 8.6496 10.5374 10.5419 11.8006 11.8073 13.8087 13.8177 k = 0.4844 0.3157-0.0000 ( 1640 PWs) bands (ev): -12.5267 -12.5267 -2.8369 -2.8356 -1.1040 -1.0995 0.3720 0.3746 1.1415 1.1498 1.2651 1.2933 1.8158 1.8848 2.4091 2.4520 3.8084 3.8130 5.4825 5.4826 8.6577 8.6656 10.5393 10.5462 11.7891 11.7992 13.8042 13.8175 k = 0.4792 0.3248-0.0000 ( 1642 PWs) bands (ev): -12.5262 -12.5262 -2.8367 -2.8350 -1.1035 -1.0975 0.3753 0.3788 1.1421 1.1530 1.2615 1.2995 1.7981 1.8898 2.4024 2.4588 3.7998 3.8059 5.4809 5.4810 8.6768 8.6875 10.5425 10.5516 11.7738 11.7874 13.7986 13.8163 k = 0.4740 0.3338-0.0000 ( 1642 PWs) bands (ev): -12.5256 -12.5255 -2.8364 -2.8342 -1.1026 -1.0952 0.3796 0.3840 1.1431 1.1569 1.2579 1.3061 1.7787 1.8929 2.3960 2.4656 3.7892 3.7967 5.4789 5.4790 8.7016 8.7150 10.5468 10.5584 11.7549 11.7721 13.7916 13.8135 k = 0.4688 0.3428-0.0000 ( 1634 PWs) bands (ev): -12.5248 -12.5247 -2.8360 -2.8334 -1.1013 -1.0925 0.3849 0.3902 1.1446 1.1612 1.2542 1.3131 1.7578 1.8942 2.3904 2.4723 3.7766 3.7854 5.4765 5.4765 8.7319 8.7481 10.5524 10.5664 11.7325 11.7535 13.7828 13.8089 k = 0.4635 0.3518-0.0000 ( 1628 PWs) bands (ev): -12.5239 -12.5238 -2.8354 -2.8325 -1.0997 -1.0896 0.3912 0.3975 1.1466 1.1660 1.2502 1.3203 1.7353 1.8936 2.3856 2.4791 3.7622 3.7723 5.4738 5.4739 8.7675 8.7866 10.5593 10.5758 11.7067 11.7317 13.7718 13.8019 k = 0.4583 0.3608-0.0000 ( 1632 PWs) bands (ev): -12.5229 -12.5228 -2.8348 -2.8315 -1.0978 -1.0864 0.3985 0.4057 1.1490 1.1713 1.2458 1.3276 1.7115 1.8910 2.3820 2.4861 3.7462 3.7575 5.4706 5.4709 8.8082 8.8302 10.5674 10.5864 11.6778 11.7070 13.7580 13.7918 k = 0.4531 0.3699-0.0000 ( 1632 PWs) bands (ev): -12.5217 -12.5216 -2.8341 -2.8304 -1.0955 -1.0829 0.4069 0.4150 1.1518 1.1770 1.2408 1.3349 1.6863 1.8866 2.3796 2.4933 3.7287 3.7411 5.4673 5.4678 8.8538 8.8788 10.5768 10.5984 11.6460 11.6795 13.7408 13.7779 k = 0.4479 0.3789-0.0000 ( 1626 PWs) bands (ev): -12.5205 -12.5203 -2.8332 -2.8292 -1.0929 -1.0792 0.4162 0.4253 1.1550 1.1830 1.2351 1.3420 1.6601 1.8804 2.3788 2.5008 3.7099 3.7233 5.4637 5.4644 8.9041 8.9322 10.5875 10.6119 11.6115 11.6497 13.7193 13.7592 k = 0.4427 0.3879-0.0000 ( 1626 PWs) bands (ev): -12.5191 -12.5190 -2.8322 -2.8280 -1.0900 -1.0753 0.4265 0.4365 1.1584 1.1892 1.2286 1.3487 1.6329 1.8724 2.3797 2.5088 3.6900 3.7043 5.4599 5.4610 8.9588 8.9902 10.5995 10.6268 11.5746 11.6176 13.6925 13.7345 k = 0.4375 0.3969-0.0000 ( 1630 PWs) bands (ev): -12.5177 -12.5176 -2.8312 -2.8268 -1.0868 -1.0712 0.4377 0.4488 1.1621 1.1950 1.2219 1.3547 1.6051 1.8626 2.3824 2.5173 3.6692 3.6843 5.4560 5.4575 9.0177 9.0524 10.6129 10.6432 11.5354 11.5836 13.6593 13.7022 k = 0.4323 0.4059-0.0000 ( 1630 PWs) bands (ev): -12.5162 -12.5160 -2.8301 -2.8254 -1.0833 -1.0669 0.4499 0.4620 1.1659 1.1980 1.2169 1.3597 1.5771 1.8513 2.3870 2.5264 3.6478 3.6635 5.4520 5.4539 9.0804 9.1186 10.6277 10.6611 11.4944 11.5479 13.6186 13.6609 k = 0.4271 0.4150-0.0000 ( 1634 PWs) bands (ev): -12.5147 -12.5145 -2.8290 -2.8241 -1.0796 -1.0625 0.4629 0.4762 1.1698 1.1934 1.2185 1.3632 1.5493 1.8386 2.3936 2.5363 3.6259 3.6422 5.4481 5.4504 9.1467 9.1885 10.6440 10.6807 11.4514 11.5105 13.5692 13.6088 k = 0.4219 0.4240-0.0000 ( 1638 PWs) bands (ev): -12.5130 -12.5129 -2.8278 -2.8228 -1.0757 -1.0580 0.4769 0.4912 1.1734 1.1829 1.2248 1.3646 1.5226 1.8245 2.4020 2.5469 3.6038 3.6206 5.4442 5.4469 9.2162 9.2618 10.6618 10.7019 11.4070 11.4719 13.5101 13.5447 k = 0.4167 0.4330-0.0000 ( 1634 PWs) bands (ev): -12.5114 -12.5112 -2.8265 -2.8214 -1.0716 -1.0535 0.4917 0.5072 1.1698 1.1767 1.2325 1.3631 1.4981 1.8094 2.4121 2.5582 3.5818 3.5988 5.4404 5.4436 9.2887 9.3382 10.6813 10.7250 11.3613 11.4324 13.4408 13.4676 k = 0.4115 0.4420-0.0000 ( 1636 PWs) bands (ev): -12.5097 -12.5095 -2.8252 -2.8201 -1.0673 -1.0489 0.5073 0.5241 1.1547 1.1791 1.2409 1.3575 1.4771 1.7932 2.4238 2.5702 3.5601 3.5772 5.4368 5.4405 9.3638 9.4174 10.7026 10.7500 11.3145 11.3919 13.3609 13.3775 k = 0.4062 0.4511-0.0000 ( 1634 PWs) bands (ev): -12.5080 -12.5078 -2.8238 -2.8187 -1.0629 -1.0444 0.5238 0.5418 1.1379 1.1802 1.2496 1.3475 1.4608 1.7764 2.4368 2.5828 3.5389 3.5560 5.4335 5.4377 9.4410 9.4989 10.7257 10.7770 11.2667 11.3508 13.2710 13.2752 k = 0.4010 0.4601-0.0000 ( 1636 PWs) bands (ev): -12.5063 -12.5061 -2.8225 -2.8174 -1.0584 -1.0399 0.5410 0.5602 1.1197 1.1789 1.2584 1.3338 1.4493 1.7590 2.4509 2.5960 3.5185 3.5354 5.4304 5.4351 9.5201 9.5823 10.7509 10.8061 11.2182 11.3090 13.1621 13.1719 k = 0.3958 0.4691-0.0000 ( 1636 PWs) bands (ev): -12.5047 -12.5045 -2.8211 -2.8161 -1.0538 -1.0356 0.5589 0.5795 1.1001 1.1740 1.2674 1.3191 1.4416 1.7412 2.4657 2.6094 3.4991 3.5156 5.4278 5.4329 9.6006 9.6672 10.7784 10.8374 11.1690 11.2669 13.0404 13.0651 k = 0.3906 0.4781-0.0000 ( 1636 PWs) bands (ev): -12.5031 -12.5029 -2.8197 -2.8148 -1.0493 -1.0314 0.5776 0.5995 1.0793 1.1639 1.2763 1.3063 1.4362 1.7234 2.4809 2.6230 3.4810 3.4970 5.4255 5.4310 9.6820 9.7530 10.8085 10.8711 11.1194 11.2245 12.9120 12.9522 k = 0.3854 0.4871-0.0000 ( 1640 PWs) bands (ev): -12.5015 -12.5013 -2.8183 -2.8137 -1.0447 -1.0274 0.5969 0.6203 1.0573 1.1480 1.2851 1.2975 1.4318 1.7056 2.4960 2.6364 3.4644 3.4796 5.4237 5.4295 9.7639 9.8390 10.8414 10.9070 11.0699 11.1819 12.7790 12.8348 k = 0.3802 0.4962-0.0000 ( 1644 PWs) bands (ev): -12.5000 -12.4999 -2.8170 -2.8126 -1.0402 -1.0237 0.6169 0.6416 1.0345 1.1266 1.2932 1.2936 1.4280 1.6882 2.5108 2.6493 3.4496 3.4638 5.4224 5.4285 9.8456 9.9244 10.8776 10.9434 11.0221 11.1392 12.6434 12.7149 k = 0.3750 0.5052-0.0000 ( 1648 PWs) bands (ev): -12.4986 -12.4985 -2.8158 -2.8116 -1.0358 -1.0203 0.6374 0.6636 1.0110 1.1011 1.2924 1.3016 1.4243 1.6714 2.5248 2.6616 3.4365 3.4497 5.4217 5.4279 9.9267 10.0084 10.9174 10.9539 11.0029 11.0966 12.5071 12.5941 k = 0.3698 0.5142-0.0000 ( 1644 PWs) bands (ev): -12.4973 -12.4972 -2.8145 -2.8107 -1.0316 -1.0172 0.6586 0.6862 0.9870 1.0731 1.2941 1.3091 1.4206 1.6556 2.5377 2.6729 3.4255 3.4374 5.4215 5.4277 10.0065 10.0899 10.9105 10.9613 11.0404 11.0544 12.3719 12.4743 k = 0.3646 0.5232-0.0000 ( 1644 PWs) bands (ev): -12.4961 -12.4960 -2.8134 -2.8100 -1.0275 -1.0146 0.6802 0.7092 0.9626 1.0437 1.2974 1.3156 1.4170 1.6409 2.5491 2.6830 3.4166 3.4270 5.4218 5.4279 10.0844 10.1675 10.8605 11.0057 11.0166 11.0870 12.2394 12.3574 k = 0.3594 0.5322-0.0000 ( 1640 PWs) bands (ev): -12.4951 -12.4950 -2.8123 -2.8093 -1.0238 -1.0125 0.7023 0.7327 0.9381 1.0137 1.3017 1.3211 1.4134 1.6278 2.5589 2.6917 3.4097 3.4186 5.4227 5.4284 10.1597 10.2398 10.8098 10.9707 11.0638 11.1365 12.1116 12.2455 k = 0.3542 0.5413-0.0000 ( 1644 PWs) bands (ev): -12.4942 -12.4941 -2.8113 -2.8088 -1.0203 -1.0108 0.7248 0.7563 0.9137 0.9838 1.3064 1.3252 1.4100 1.6166 2.5669 2.6987 3.4047 3.4120 5.4239 5.4290 10.2314 10.3047 10.7594 10.9314 11.1213 11.1870 11.9908 12.1413 k = 0.3490 0.5503-0.0000 ( 1644 PWs) bands (ev): -12.4935 -12.4934 -2.8105 -2.8085 -1.0172 -1.0098 0.7476 0.7797 0.8895 0.9547 1.3113 1.3277 1.4070 1.6076 2.5731 2.7041 3.4016 3.4071 5.4254 5.4297 10.2984 10.3598 10.7103 10.8952 11.1819 11.2357 11.8801 12.0485 k = 0.3438 0.5593-0.0000 ( 1644 PWs) bands (ev): -12.4929 -12.4929 -2.8097 -2.8084 -1.0145 -1.0094 0.7706 0.8023 0.8660 0.9275 1.3161 1.3285 1.4046 1.6010 2.5773 2.7079 3.4000 3.4037 5.4271 5.4303 10.3586 10.4018 10.6646 10.8649 11.2417 11.2780 11.7848 11.9728 k = 0.3385 0.5683-0.0000 ( 1652 PWs) bands (ev): -12.4926 -12.4926 -2.8092 -2.8085 -1.0123 -1.0096 0.7930 0.8216 0.8437 0.9047 1.3205 1.3274 1.4031 1.5970 2.5797 2.7100 3.3997 3.4015 5.4287 5.4304 10.4068 10.4266 10.6275 10.8442 11.2916 11.3070 11.7149 11.9217 k = 0.3333 0.5774-0.0000 ( 1653 PWs) bands (ev): -12.4925 -12.4925 -2.8088 -2.8088 -1.0106 -1.0106 0.8082 0.8296 0.8296 0.8943 1.3245 1.3245 1.4025 1.5957 2.5805 2.7107 3.4003 3.4003 5.4299 5.4299 10.4308 10.4308 10.6115 10.8368 11.3149 11.3149 11.6878 11.9035 k = 0.3333 0.5774-0.0000 ( 1653 PWs) bands (ev): -12.4925 -12.4925 -2.8088 -2.8088 -1.0106 -1.0106 0.8082 0.8296 0.8296 0.8943 1.3245 1.3245 1.4025 1.5957 2.5805 2.7107 3.4003 3.4003 5.4299 5.4299 10.4308 10.4308 10.6115 10.8368 11.3149 11.3149 11.6878 11.9035 k = 0.3280 0.5682-0.0000 ( 1647 PWs) bands (ev): -12.4926 -12.4926 -2.8092 -2.8085 -1.0124 -1.0095 0.7940 0.8187 0.8461 0.9044 1.3199 1.3281 1.4031 1.5970 2.5798 2.7100 3.3995 3.4014 5.4283 5.4305 10.4136 10.4198 10.6281 10.8440 11.2985 11.3000 11.7154 11.9218 k = 0.3228 0.5590-0.0000 ( 1647 PWs) bands (ev): -12.4930 -12.4929 -2.8099 -2.8084 -1.0151 -1.0091 0.7739 0.7983 0.8696 0.9252 1.3139 1.3312 1.4049 1.6007 2.5778 2.7083 3.3990 3.4027 5.4253 5.4300 10.3786 10.3856 10.6660 10.8632 11.2592 11.2625 11.7850 11.9720 k = 0.3175 0.5499-0.0000 ( 1645 PWs) bands (ev): -12.4936 -12.4936 -2.8108 -2.8085 -1.0187 -1.0094 0.7542 0.7761 0.8939 0.9493 1.3069 1.3341 1.4078 1.6065 2.5747 2.7057 3.3983 3.4038 5.4202 5.4279 10.3318 10.3433 10.7110 10.8900 11.2106 11.2158 11.8776 12.0451 k = 0.3122 0.5407-0.0000 ( 1647 PWs) bands (ev): -12.4946 -12.4944 -2.8120 -2.8088 -1.0232 -1.0104 0.7357 0.7543 0.9184 0.9745 1.2992 1.3371 1.4117 1.6141 2.5709 2.7024 3.3970 3.4043 5.4127 5.4237 10.2783 10.2996 10.7575 10.9210 11.1632 11.1654 11.9832 12.1336 k = 0.3069 0.5315-0.0000 ( 1643 PWs) bands (ev): -12.4958 -12.4956 -2.8134 -2.8093 -1.0286 -1.0123 0.7185 0.7336 0.9430 1.0001 1.2912 1.3404 1.4163 1.6232 2.5666 2.6988 3.3949 3.4040 5.4023 5.4170 10.2224 10.2577 10.8033 10.9539 11.1156 11.1206 12.0970 12.2329 k = 0.3016 0.5224-0.0000 ( 1639 PWs) bands (ev): -12.4973 -12.4971 -2.8151 -2.8101 -1.0351 -1.0151 0.7028 0.7143 0.9676 1.0256 1.2832 1.3446 1.4214 1.6335 2.5620 2.6949 3.3917 3.4025 5.3883 5.4070 10.1671 10.2193 10.8473 10.9862 11.0691 11.0851 12.2165 12.3399 k = 0.2963 0.5132-0.0000 ( 1635 PWs) bands (ev): -12.4990 -12.4988 -2.8171 -2.8111 -1.0425 -1.0187 0.6887 0.6968 0.9920 1.0508 1.2755 1.3498 1.4270 1.6448 2.5572 2.6910 3.3872 3.3997 5.3703 5.3933 10.1149 10.1861 10.8875 11.0104 11.0290 11.0636 12.3404 12.4528 k = 0.2910 0.5040-0.0000 ( 1635 PWs) bands (ev): -12.5012 -12.5009 -2.8193 -2.8124 -1.0509 -1.0234 0.6763 0.6809 1.0162 1.0755 1.2683 1.3563 1.4328 1.6570 2.5526 2.6872 3.3812 3.3954 5.3479 5.3752 10.0678 10.1589 10.9161 11.0034 11.0057 11.0764 12.4676 12.5702 k = 0.2857 0.4949-0.0000 ( 1635 PWs) bands (ev): -12.5036 -12.5033 -2.8219 -2.8139 -1.0603 -1.0290 0.6657 0.6668 1.0402 1.0996 1.2617 1.3645 1.4389 1.6698 2.5482 2.6837 3.3737 3.3894 5.3206 5.3524 10.0271 10.1389 10.9142 10.9872 11.0116 11.1076 12.5977 12.6912 k = 0.2804 0.4857-0.0000 ( 1641 PWs) bands (ev): -12.5063 -12.5060 -2.8247 -2.8157 -1.0707 -1.0356 0.6546 0.6569 1.0638 1.1227 1.2560 1.3745 1.4450 1.6832 2.5442 2.6806 3.3644 3.3818 5.2881 5.3245 9.9940 10.1266 10.8914 10.9697 11.0439 11.1422 12.7299 12.8150 k = 0.2751 0.4765-0.0000 ( 1643 PWs) bands (ev): -12.5094 -12.5090 -2.8278 -2.8178 -1.0821 -1.0432 0.6445 0.6500 1.0871 1.1449 1.2512 1.3864 1.4512 1.6971 2.5408 2.6779 3.3535 3.3725 5.2503 5.2911 9.9694 10.1227 10.8659 10.9553 11.0820 11.1777 12.8640 12.9411 k = 0.2698 0.4674-0.0000 ( 1647 PWs) bands (ev): -12.5128 -12.5124 -2.8312 -2.8202 -1.0945 -1.0518 0.6362 0.6451 1.1099 1.1661 1.2474 1.4003 1.4575 1.7114 2.5379 2.6758 3.3408 3.3614 5.2071 5.2521 9.9536 10.1274 10.8421 10.9441 11.1215 11.2134 12.9996 13.0690 k = 0.2646 0.4582-0.0000 ( 1657 PWs) bands (ev): -12.5165 -12.5161 -2.8348 -2.8229 -1.1078 -1.0615 0.6298 0.6421 1.1323 1.1863 1.2447 1.4161 1.4639 1.7260 2.5357 2.6743 3.3264 3.3486 5.1586 5.2074 9.9469 10.1408 10.8210 10.9361 11.1612 11.2492 13.1362 13.1980 k = 0.2593 0.4491-0.0000 ( 1657 PWs) bands (ev): -12.5206 -12.5201 -2.8387 -2.8258 -1.1220 -1.0722 0.6254 0.6411 1.1542 1.2055 1.2431 1.4335 1.4707 1.7409 2.5343 2.6734 3.3103 3.3342 5.1049 5.1573 9.9493 10.1628 10.8029 10.9313 11.2008 11.2850 13.2737 13.3279 k = 0.2540 0.4399-0.0000 ( 1657 PWs) bands (ev): -12.5249 -12.5244 -2.8429 -2.8290 -1.1370 -1.0839 0.6230 0.6422 1.1755 1.2238 1.2427 1.4516 1.4786 1.7560 2.5337 2.6732 3.2925 3.3181 5.0463 5.1018 9.9605 10.1931 10.7878 10.9295 11.2400 11.3207 13.4117 13.4580 k = 0.2487 0.4307-0.0000 ( 1653 PWs) bands (ev): -12.5296 -12.5291 -2.8473 -2.8324 -1.1528 -1.0965 0.6225 0.6453 1.1961 1.2415 1.2434 1.4681 1.4896 1.7713 2.5339 2.6737 3.2730 3.3004 4.9832 5.0415 9.9801 10.2314 10.7756 10.9305 11.2790 11.3563 13.5497 13.5878 k = 0.2434 0.4216-0.0000 ( 1641 PWs) bands (ev): -12.5345 -12.5340 -2.8519 -2.8361 -1.1693 -1.1101 0.6240 0.6504 1.2158 1.2456 1.2587 1.4798 1.5069 1.7868 2.5350 2.6748 3.2520 3.2813 4.9161 4.9766 10.0074 10.2770 10.7662 10.9343 11.3174 11.3917 13.6872 13.7167 k = 0.2381 0.4124-0.0000 ( 1641 PWs) bands (ev): -12.5398 -12.5392 -2.8569 -2.8401 -1.1866 -1.1246 0.6272 0.6575 1.2340 1.2497 1.2754 1.4880 1.5288 1.8023 2.5369 2.6767 3.2293 3.2606 4.8455 4.9078 10.0419 10.3292 10.7595 10.9406 11.3554 11.4268 13.8236 13.8437 k = 0.2328 0.4032-0.0000 ( 1641 PWs) bands (ev): -12.5454 -12.5447 -2.8620 -2.8444 -1.2045 -1.1400 0.6322 0.6664 1.2469 1.2595 1.2919 1.4951 1.5528 1.8180 2.5397 2.6792 3.2051 3.2386 4.7719 4.8356 10.0827 10.3873 10.7552 10.9494 11.3929 11.4617 13.9579 13.9679 k = 0.2275 0.3941-0.0000 ( 1629 PWs) bands (ev): -12.5512 -12.5505 -2.8673 -2.8489 -1.2229 -1.1561 0.6390 0.6773 1.2539 1.2755 1.3082 1.5019 1.5780 1.8338 2.5434 2.6823 3.1794 3.2153 4.6961 4.7607 10.1291 10.4506 10.7536 10.9606 11.4301 11.4963 14.0879 14.0888 k = 0.2222 0.3849-0.0000 ( 1629 PWs) bands (ev): -12.5573 -12.5566 -2.8729 -2.8536 -1.2419 -1.1731 0.6473 0.6899 1.2602 1.2924 1.3243 1.5088 1.6039 1.8495 2.5479 2.6861 3.1522 3.1907 4.6185 4.6836 10.1802 10.5180 10.7542 10.9740 11.4666 11.5304 14.2020 14.2140 k = 0.2169 0.3757-0.0000 ( 1633 PWs) bands (ev): -12.5637 -12.5630 -2.8786 -2.8586 -1.2613 -1.1907 0.6572 0.7042 1.2670 1.3090 1.3402 1.5159 1.6303 1.8652 2.5532 2.6905 3.1235 3.1649 4.5398 4.6051 10.2350 10.5887 10.7570 10.9893 11.5025 11.5642 14.3085 14.3303 k = 0.2116 0.3666-0.0000 ( 1633 PWs) bands (ev): -12.5703 -12.5696 -2.8846 -2.8638 -1.2811 -1.2089 0.6685 0.7201 1.2744 1.3252 1.3558 1.5236 1.6569 1.8809 2.5594 2.6954 3.0934 3.1380 4.4606 4.5257 10.2930 10.6617 10.7622 11.0067 11.5379 11.5975 14.4060 14.4337 k = 0.2063 0.3574-0.0000 ( 1629 PWs) bands (ev): -12.5771 -12.5764 -2.8906 -2.8693 -1.3013 -1.2277 0.6812 0.7375 1.2825 1.3407 1.3711 1.5318 1.6837 1.8966 2.5662 2.7009 3.0619 3.1100 4.3815 4.4462 10.3533 10.7348 10.7711 11.0257 11.5727 11.6303 14.4936 14.5207 k = 0.2011 0.3482-0.0000 ( 1633 PWs) bands (ev): -12.5842 -12.5834 -2.8969 -2.8749 -1.3216 -1.2470 0.6950 0.7562 1.2911 1.3557 1.3857 1.5410 1.7105 1.9121 2.5738 2.7069 3.0289 3.0810 4.3031 4.3669 10.4151 10.7738 10.8167 11.0463 11.6069 11.6625 14.5719 14.5906 k = 0.1958 0.3391-0.0000 ( 1629 PWs) bands (ev): -12.5914 -12.5906 -2.9032 -2.8807 -1.3422 -1.2668 0.7099 0.7761 1.3003 1.3702 1.3996 1.5512 1.7372 1.9275 2.5820 2.7133 2.9945 3.0510 4.2259 4.2886 10.4780 10.7858 10.8914 11.0682 11.6403 11.6941 14.6418 14.6456 k = 0.1905 0.3299-0.0000 ( 1629 PWs) bands (ev): -12.5989 -12.5980 -2.9096 -2.8867 -1.3629 -1.2869 0.7257 0.7971 1.3100 1.3841 1.4126 1.5628 1.7638 1.9426 2.5907 2.7201 2.9588 3.0202 4.1504 4.2118 10.5413 10.7981 10.9667 11.0911 11.6730 11.7250 14.6888 14.7043 k = 0.1852 0.3208-0.0000 ( 1633 PWs) bands (ev): -12.6064 -12.6056 -2.9162 -2.8928 -1.3837 -1.3073 0.7422 0.8188 1.3200 1.3976 1.4244 1.5757 1.7901 1.9576 2.5999 2.7273 2.9218 2.9887 4.0770 4.1369 10.6046 10.8117 11.0410 11.1147 11.7049 11.7551 14.7221 14.7598 k = 0.1799 0.3116-0.0000 ( 1631 PWs) bands (ev): -12.6141 -12.6133 -2.9228 -2.8990 -1.4045 -1.3279 0.7592 0.8410 1.3304 1.4106 1.4351 1.5902 1.8161 1.9723 2.6094 2.7346 2.8836 2.9566 4.0063 4.0643 10.6675 10.8266 11.1135 11.1389 11.7361 11.7845 14.7467 14.8080 k = 0.1746 0.3024-0.0000 ( 1629 PWs) bands (ev): -12.6220 -12.6211 -2.9295 -2.9054 -1.4252 -1.3487 0.7766 0.8636 1.3411 1.4233 1.4445 1.6062 1.8418 1.9866 2.6191 2.7419 2.8447 2.9243 3.9385 3.9945 10.7298 10.8427 11.1631 11.1838 11.7665 11.8131 14.7627 14.8475 k = 0.1693 0.2933-0.0000 ( 1629 PWs) bands (ev): -12.6299 -12.6290 -2.9362 -2.9119 -1.4459 -1.3696 0.7940 0.8861 1.3521 1.4357 1.4529 1.6237 1.8672 2.0007 2.6286 2.7481 2.8061 2.8921 3.8739 3.9277 10.7913 10.8598 11.1871 11.2515 11.7960 11.8409 14.7702 14.8766 k = 0.1640 0.2841-0.0000 ( 1629 PWs) bands (ev): -12.6379 -12.6370 -2.9429 -2.9184 -1.4663 -1.3905 0.8113 0.9081 1.3635 1.4479 1.4602 1.6426 1.8920 2.0144 2.6375 2.7447 2.7765 2.8605 3.8128 3.8642 10.8518 10.8779 11.2106 11.3162 11.8245 11.8676 14.7690 14.8936 k = 0.1587 0.2749-0.0000 ( 1621 PWs) bands (ev): -12.6459 -12.6450 -2.9496 -2.9250 -1.4866 -1.4114 0.8283 0.9294 1.3753 1.4598 1.4667 1.6626 1.9164 2.0277 2.6452 2.7128 2.7749 2.8306 3.7552 3.8041 10.8968 10.9114 11.2332 11.3777 11.8521 11.8934 14.7593 14.8972 k = 0.1534 0.2658-0.0000 ( 1617 PWs) bands (ev): -12.6539 -12.6530 -2.9563 -2.9317 -1.5066 -1.4322 0.8446 0.9494 1.3876 1.4717 1.4724 1.6836 1.9401 2.0406 2.6501 2.6721 2.7821 2.8039 3.7013 3.7477 10.9162 10.9700 11.2546 11.4359 11.8786 11.9182 14.7413 14.8871 k = 0.1481 0.2566-0.0000 ( 1617 PWs) bands (ev): -12.6620 -12.6611 -2.9629 -2.9384 -1.5263 -1.4529 0.8600 0.9677 1.4005 1.4777 1.4835 1.7055 1.9634 2.0530 2.6300 2.6501 2.7829 2.7906 3.6511 3.6949 10.9361 11.0277 11.2746 11.4907 11.9040 11.9419 14.7158 14.8642 k = 0.1429 0.2474-0.0000 ( 1617 PWs) bands (ev): -12.6700 -12.6691 -2.9695 -2.9451 -1.5456 -1.4734 0.8742 0.9838 1.4141 1.4826 1.4954 1.7281 1.9859 2.0649 2.5879 2.6427 2.7702 2.7997 3.6045 3.6458 10.9562 11.0844 11.2929 11.5423 11.9283 11.9645 14.6835 14.8302 k = 0.1376 0.2383-0.0000 ( 1617 PWs) bands (ev): -12.6780 -12.6771 -2.9760 -2.9518 -1.5645 -1.4937 0.8869 0.9974 1.4283 1.4872 1.5076 1.7512 2.0078 2.0763 2.5463 2.6276 2.7666 2.8091 3.5615 3.6002 10.9764 11.1402 11.3094 11.5908 11.9514 11.9859 14.6455 14.7873 k = 0.1323 0.2291-0.0000 ( 1617 PWs) bands (ev): -12.6859 -12.6850 -2.9824 -2.9585 -1.5830 -1.5136 0.8980 1.0080 1.4431 1.4917 1.5203 1.7748 2.0290 2.0873 2.5057 2.6070 2.7700 2.8186 3.5219 3.5580 10.9965 11.1950 11.3241 11.6363 11.9733 12.0063 14.6027 14.7376 k = 0.1270 0.2199-0.0000 ( 1627 PWs) bands (ev): -12.6938 -12.6929 -2.9887 -2.9652 -1.6010 -1.5333 0.9072 1.0153 1.4579 1.4962 1.5340 1.7986 2.0493 2.0977 2.4666 2.5839 2.7776 2.8281 3.4856 3.5192 11.0161 11.2484 11.3372 11.6789 11.9939 12.0255 14.5562 14.6830 k = 0.1217 0.2108-0.0000 ( 1631 PWs) bands (ev): -12.7015 -12.7006 -2.9949 -2.9717 -1.6185 -1.5525 0.9143 1.0194 1.4724 1.5006 1.5491 1.8226 2.0688 2.1075 2.4293 2.5605 2.7877 2.8377 3.4524 3.4836 11.0353 11.2986 11.3507 11.7191 12.0133 12.0437 14.5069 14.6252 k = 0.1164 0.2016-0.0000 ( 1635 PWs) bands (ev): -12.7090 -12.7082 -3.0010 -2.9782 -1.6354 -1.5714 0.9192 1.0201 1.4859 1.5051 1.5662 1.8466 2.0874 2.1169 2.3944 2.5380 2.7991 2.8473 3.4221 3.4510 11.0537 11.3353 11.3749 11.7569 12.0314 12.0607 14.4556 14.5654 k = 0.1111 0.1925-0.0000 ( 1635 PWs) bands (ev): -12.7164 -12.7156 -3.0068 -2.9846 -1.6517 -1.5897 0.9219 1.0177 1.4978 1.5096 1.5856 1.8704 2.1049 2.1259 2.3621 2.5169 2.8112 2.8568 3.3945 3.4211 11.0713 11.3489 11.4192 11.7928 12.0484 12.0768 14.4032 14.5047 k = 0.1058 0.1833-0.0000 ( 1639 PWs) bands (ev): -12.7237 -12.7229 -3.0125 -2.9909 -1.6674 -1.6076 0.9222 1.0122 1.5081 1.5141 1.6070 1.8940 2.1212 2.1343 2.3331 2.4978 2.8237 2.8662 3.3695 3.3939 11.0877 11.3540 11.4692 11.8269 12.0641 12.0918 14.3502 14.4439 k = 0.1005 0.1741-0.0000 ( 1635 PWs) bands (ev): -12.7307 -12.7299 -3.0179 -2.9970 -1.6825 -1.6249 0.9203 1.0040 1.5167 1.5186 1.6304 1.9169 2.1361 2.1423 2.3077 2.4809 2.8364 2.8754 3.3470 3.3692 11.1030 11.3557 11.5200 11.8596 12.0787 12.1058 14.2973 14.3836 k = 0.0952 0.1650-0.0000 ( 1633 PWs) bands (ev): -12.7375 -12.7367 -3.0232 -3.0030 -1.6968 -1.6416 0.9163 0.9935 1.5230 1.5240 1.6551 1.9391 2.1490 2.1499 2.2868 2.4662 2.8490 2.8844 3.3266 3.3468 11.1170 11.3548 11.5705 11.8909 12.0922 12.1189 14.2448 14.3243 k = 0.0899 0.1558-0.0000 ( 1637 PWs) bands (ev): -12.7440 -12.7433 -3.0283 -3.0088 -1.7104 -1.6577 0.9104 0.9810 1.5272 1.5299 1.6805 1.9600 2.1572 2.1594 2.2711 2.4536 2.8614 2.8932 3.3084 3.3265 11.1294 11.3519 11.6204 11.9210 12.1047 12.1310 14.1933 14.2665 k = 0.0847 0.1466-0.0000 ( 1637 PWs) bands (ev): -12.7503 -12.7496 -3.0330 -3.0144 -1.7233 -1.6732 0.9028 0.9668 1.5313 1.5349 1.7064 1.9794 2.1642 2.1665 2.2615 2.4431 2.8735 2.9017 3.2921 3.3082 11.1405 11.3472 11.6695 11.9501 12.1162 12.1424 14.1430 14.2104 k = 0.0794 0.1375-0.0000 ( 1637 PWs) bands (ev): -12.7563 -12.7556 -3.0376 -3.0199 -1.7354 -1.6880 0.8937 0.9515 1.5350 1.5390 1.7323 1.9966 2.1703 2.1709 2.2586 2.4345 2.8852 2.9098 3.2777 3.2918 11.1500 11.3409 11.7175 11.9783 12.1267 12.1529 14.0943 14.1564 k = 0.0741 0.1283-0.0000 ( 1637 PWs) bands (ev): -12.7620 -12.7614 -3.0418 -3.0251 -1.7468 -1.7020 0.8835 0.9354 1.5384 1.5424 1.7578 2.0111 2.1719 2.1775 2.2613 2.4276 2.8965 2.9176 3.2649 3.2772 11.1582 11.3334 11.7644 12.0055 12.1364 12.1627 14.0475 14.1047 k = 0.0688 0.1191-0.0000 ( 1641 PWs) bands (ev): -12.7674 -12.7668 -3.0458 -3.0300 -1.7573 -1.7154 0.8725 0.9187 1.5415 1.5451 1.7827 2.0224 2.1735 2.1838 2.2679 2.4222 2.9071 2.9250 3.2536 3.2641 11.1649 11.3247 11.8098 12.0317 12.1454 12.1717 14.0028 14.0554 k = 0.0635 0.1100-0.0000 ( 1643 PWs) bands (ev): -12.7724 -12.7719 -3.0495 -3.0347 -1.7670 -1.7280 0.8610 0.9020 1.5442 1.5473 1.8066 2.0302 2.1765 2.1900 2.2766 2.4179 2.9171 2.9319 3.2438 3.2526 11.1704 11.3151 11.8536 12.0568 12.1537 12.1802 13.9604 14.0086 k = 0.0582 0.1008-0.0000 ( 1643 PWs) bands (ev): -12.7771 -12.7766 -3.0529 -3.0392 -1.7758 -1.7398 0.8492 0.8854 1.5465 1.5491 1.8296 2.0347 2.1816 2.1961 2.2864 2.4147 2.9264 2.9384 3.2353 3.2425 11.1748 11.3050 11.8956 12.0805 12.1615 12.1880 13.9205 13.9647 k = 0.0529 0.0916-0.0000 ( 1651 PWs) bands (ev): -12.7815 -12.7810 -3.0560 -3.0434 -1.7838 -1.7509 0.8376 0.8692 1.5485 1.5505 1.8513 2.0365 2.1882 2.2019 2.2969 2.4122 2.9350 2.9443 3.2280 3.2337 11.1783 11.2944 11.9353 12.1025 12.1689 12.1952 13.8834 13.9236 k = 0.0476 0.0825-0.0000 ( 1653 PWs) bands (ev): -12.7854 -12.7850 -3.0587 -3.0473 -1.7908 -1.7611 0.8263 0.8538 1.5501 1.5516 1.8717 2.0362 2.1959 2.2076 2.3075 2.4102 2.9427 2.9498 3.2217 3.2261 11.1810 11.2836 11.9727 12.1223 12.1765 12.2020 13.8492 13.8855 k = 0.0423 0.0733-0.0000 ( 1653 PWs) bands (ev): -12.7890 -12.7886 -3.0611 -3.0509 -1.7970 -1.7704 0.8156 0.8393 1.5514 1.5525 1.8906 2.0344 2.2038 2.2130 2.3181 2.4085 2.9496 2.9548 3.2165 3.2197 11.1832 11.2728 12.0073 12.1390 12.1846 12.2084 13.8181 13.8506 k = 0.0370 0.0642-0.0000 ( 1649 PWs) bands (ev): -12.7922 -12.7918 -3.0632 -3.0541 -1.8023 -1.7789 0.8058 0.8259 1.5524 1.5532 1.9082 2.0317 2.2115 2.2181 2.3286 2.4069 2.9556 2.9592 3.2121 3.2143 11.1851 11.2622 12.0391 12.1520 12.1940 12.2145 13.7903 13.8190 k = 0.0317 0.0550-0.0000 ( 1645 PWs) bands (ev): -12.7949 -12.7946 -3.0648 -3.0571 -1.8067 -1.7866 0.7971 0.8138 1.5532 1.5537 1.9243 2.0281 2.2184 2.2229 2.3387 2.4053 2.9608 2.9631 3.2084 3.2099 11.1869 11.2521 12.0675 12.1610 12.2045 12.2203 13.7660 13.7908 k = 0.0265 0.0458-0.0000 ( 1641 PWs) bands (ev): -12.7973 -12.7970 -3.0661 -3.0596 -1.8101 -1.7933 0.7896 0.8032 1.5538 1.5540 1.9390 2.0239 2.2244 2.2271 2.3483 2.4034 2.9651 2.9665 3.2055 3.2064 11.1889 11.2425 12.0923 12.1666 12.2152 12.2258 13.7455 13.7663 k = 0.0212 0.0367-0.0000 ( 1645 PWs) bands (ev): -12.7992 -12.7990 -3.0671 -3.0619 -1.8127 -1.7992 0.7834 0.7941 1.5542 1.5543 1.9523 2.0192 2.2293 2.2307 2.3573 2.4012 2.9685 2.9692 3.2032 3.2036 11.1911 11.2335 12.1134 12.1696 12.2249 12.2309 13.7287 13.7456 k = 0.0159 0.0275-0.0000 ( 1649 PWs) bands (ev): -12.8007 -12.8006 -3.0678 -3.0638 -1.8142 -1.8041 0.7788 0.7867 1.5545 1.5545 1.9643 2.0138 2.2331 2.2337 2.3656 2.3983 2.9711 2.9714 3.2014 3.2016 11.1937 11.2253 12.1306 12.1706 12.2328 12.2355 13.7160 13.7288 k = 0.0106 0.0183-0.0000 ( 1657 PWs) bands (ev): -12.8018 -12.8017 -3.0680 -3.0654 -1.8149 -1.8081 0.7758 0.7810 1.5546 1.5546 1.9750 2.0077 2.2357 2.2359 2.3732 2.3949 2.9729 2.9730 3.2002 3.2002 11.1969 11.2178 12.1442 12.1697 12.2385 12.2394 13.7075 13.7160 k = 0.0053 0.0092-0.0000 ( 1665 PWs) bands (ev): -12.8024 -12.8024 -3.0680 -3.0666 -1.8146 -1.8112 0.7745 0.7771 1.5547 1.5547 1.9846 2.0009 2.2372 2.2372 2.3798 2.3907 2.9740 2.9740 3.1994 3.1994 11.2008 11.2112 12.1545 12.1669 12.2419 12.2420 13.7031 13.7074 k = 0.0000 0.0000 0.0000 ( 1665 PWs) bands (ev): -12.8026 -12.8026 -3.0675 -3.0675 -1.8134 -1.8134 0.7749 0.7749 1.5548 1.5548 1.9932 1.9932 2.2377 2.2377 2.3857 2.3857 2.9744 2.9744 3.1992 3.1992 11.2055 11.2055 12.1620 12.1620 12.2429 12.2429 13.7031 13.7031 k = 0.0000 0.0000 0.0000 ( 1665 PWs) bands (ev): -12.8026 -12.8026 -3.0675 -3.0675 -1.8134 -1.8134 0.7749 0.7749 1.5548 1.5548 1.9932 1.9932 2.2377 2.2377 2.3857 2.3857 2.9744 2.9744 3.1992 3.1992 11.2055 11.2055 12.1620 12.1620 12.2429 12.2429 13.7031 13.7031 k = 0.0000 0.0000 0.0106 ( 1659 PWs) bands (ev): -12.8024 -12.8024 -3.0781 -3.0781 -1.8012 -1.8012 0.7745 0.7745 1.5530 1.5530 1.9835 1.9835 2.2350 2.2350 2.3971 2.3971 2.9803 2.9803 3.1992 3.1992 11.2004 11.2004 12.1580 12.1580 12.2392 12.2392 13.7055 13.7055 k = 0.0000 0.0000 0.0212 ( 1659 PWs) bands (ev): -12.8017 -12.8017 -3.1086 -3.1086 -1.7659 -1.7659 0.7734 0.7734 1.5477 1.5477 1.9573 1.9573 2.2271 2.2271 2.4285 2.4285 2.9979 2.9979 3.1992 3.1992 11.1849 11.1849 12.1459 12.1459 12.2280 12.2280 13.7127 13.7127 k = 0.0000 0.0000 0.0318 ( 1659 PWs) bands (ev): -12.8006 -12.8006 -3.1560 -3.1560 -1.7107 -1.7107 0.7716 0.7716 1.5388 1.5388 1.9204 1.9204 2.2150 2.2150 2.4740 2.4740 3.0259 3.0259 3.1992 3.1992 11.1596 11.1596 12.1259 12.1259 12.2095 12.2095 13.7240 13.7240 k = 0.0000 0.0000 0.0424 ( 1647 PWs) bands (ev): -12.7991 -12.7991 -3.2163 -3.2163 -1.6395 -1.6395 0.7690 0.7690 1.5267 1.5267 1.8777 1.8777 2.2000 2.2000 2.5287 2.5287 3.0631 3.0631 3.1993 3.1993 11.1251 11.1251 12.0984 12.0984 12.1839 12.1839 13.7384 13.7384 k = 0.0000 0.0000 0.0530 ( 1653 PWs) bands (ev): -12.7971 -12.7971 -3.2859 -3.2859 -1.5561 -1.5561 0.7656 0.7656 1.5112 1.5112 1.8325 1.8325 2.1834 2.1834 2.5892 2.5892 3.1080 3.1080 3.1994 3.1994 11.0822 11.0822 12.0635 12.0635 12.1515 12.1515 13.7549 13.7549 k = 0.0000 0.0000 0.0636 ( 1653 PWs) bands (ev): -12.7948 -12.7948 -3.3617 -3.3617 -1.4635 -1.4635 0.7615 0.7615 1.4928 1.4928 1.7866 1.7866 2.1661 2.1661 2.6537 2.6537 3.1590 3.1590 3.1994 3.1994 11.0317 11.0317 12.0219 12.0219 12.1126 12.1126 13.7719 13.7719 k = 0.0000 0.0000 0.0743 ( 1647 PWs) bands (ev): -12.7921 -12.7921 -3.4413 -3.4413 -1.3643 -1.3643 0.7565 0.7565 1.4717 1.4717 1.7412 1.7412 2.1491 2.1491 2.7208 2.7208 3.1995 3.1995 3.2151 3.2151 10.9747 10.9747 11.9739 11.9739 12.0678 12.0678 13.7883 13.7883 k = 0.0000 0.0000 0.0849 ( 1647 PWs) bands (ev): -12.7890 -12.7890 -3.5230 -3.5230 -1.2603 -1.2603 0.7509 0.7509 1.4482 1.4482 1.6970 1.6970 2.1330 2.1330 2.7897 2.7897 3.1996 3.1996 3.2751 3.2751 10.9121 10.9121 11.9201 11.9201 12.0174 12.0174 13.8026 13.8026 k = 0.0000 0.0000 0.0955 ( 1646 PWs) bands (ev): -12.7857 -12.7857 -3.6054 -3.6054 -1.1531 -1.1531 0.7444 0.7444 1.4227 1.4227 1.6545 1.6545 2.1181 2.1181 2.8598 2.8598 3.1998 3.1998 3.3382 3.3382 10.8449 10.8449 11.8612 11.8612 11.9621 11.9621 13.8137 13.8137 k = 0.0000 0.0000 0.1061 ( 1646 PWs) bands (ev): -12.7820 -12.7820 -3.6876 -3.6876 -1.0438 -1.0438 0.7371 0.7371 1.3956 1.3956 1.6139 1.6139 2.1045 2.1045 2.9307 2.9307 3.1999 3.1999 3.4037 3.4037 10.7739 10.7739 11.7978 11.7978 11.9024 11.9024 13.8208 13.8208 k = 0.0000 0.0000 0.1167 ( 1634 PWs) bands (ev): -12.7781 -12.7781 -3.7686 -3.7686 -0.9334 -0.9334 0.7291 0.7291 1.3674 1.3674 1.5756 1.5756 2.0923 2.0923 3.0019 3.0019 3.2000 3.2000 3.4709 3.4709 10.7001 10.7001 11.7308 11.7308 11.8392 11.8392 13.8232 13.8232 k = 0.0000 0.0000 0.1273 ( 1634 PWs) bands (ev): -12.7740 -12.7740 -3.8480 -3.8480 -0.8227 -0.8227 0.7204 0.7204 1.3385 1.3385 1.5396 1.5396 2.0815 2.0815 3.0730 3.0730 3.2002 3.2002 3.5391 3.5391 10.6242 10.6242 11.6604 11.6604 11.7726 11.7726 13.8208 13.8208 k = 0.0000 0.0000 0.1379 ( 1634 PWs) bands (ev): -12.7697 -12.7697 -3.9253 -3.9253 -0.7126 -0.7126 0.7111 0.7111 1.3093 1.3093 1.5061 1.5061 2.0720 2.0720 3.1436 3.1436 3.2003 3.2003 3.6079 3.6079 10.5470 10.5470 11.5876 11.5876 11.7036 11.7036 13.8136 13.8136 k = 0.0000 0.0000 0.1485 ( 1634 PWs) bands (ev): -12.7653 -12.7653 -4.0000 -4.0000 -0.6037 -0.6037 0.7011 0.7011 1.2801 1.2801 1.4750 1.4750 2.0637 2.0637 3.2004 3.2004 3.2134 3.2134 3.6768 3.6768 10.4692 10.4692 11.5132 11.5132 11.6328 11.6328 13.8019 13.8019 k = 0.0000 0.0000 0.1591 ( 1634 PWs) bands (ev): -12.7608 -12.7608 -4.0717 -4.0717 -0.4965 -0.4965 0.6906 0.6906 1.2512 1.2512 1.4464 1.4464 2.0565 2.0565 3.2006 3.2006 3.2821 3.2821 3.7452 3.7452 10.3915 10.3915 11.4377 11.4377 11.5609 11.5609 13.7862 13.7862 k = 0.0000 0.0000 0.1697 ( 1634 PWs) bands (ev): -12.7563 -12.7563 -4.1403 -4.1403 -0.3918 -0.3918 0.6798 0.6798 1.2230 1.2230 1.4203 1.4203 2.0501 2.0501 3.2007 3.2007 3.3493 3.3493 3.8128 3.8128 10.3145 10.3145 11.3620 11.3620 11.4887 11.4887 13.7672 13.7672 k = 0.0000 0.0000 0.1803 ( 1634 PWs) bands (ev): -12.7518 -12.7518 -4.2054 -4.2054 -0.2901 -0.2901 0.6686 0.6686 1.1958 1.1958 1.3965 1.3965 2.0446 2.0446 3.2009 3.2009 3.4145 3.4145 3.8790 3.8790 10.2389 10.2389 11.2867 11.2867 11.4168 11.4168 13.7456 13.7456 k = 0.0000 0.0000 0.1909 ( 1634 PWs) bands (ev): -12.7473 -12.7473 -4.2668 -4.2668 -0.1919 -0.1919 0.6573 0.6573 1.1696 1.1696 1.3750 1.3750 2.0399 2.0399 3.2010 3.2010 3.4776 3.4776 3.9435 3.9435 10.1654 10.1654 11.2126 11.2126 11.3459 11.3459 13.7221 13.7221 k = 0.0000 0.0000 0.2015 ( 1634 PWs) bands (ev): -12.7430 -12.7430 -4.3244 -4.3244 -0.0979 -0.0979 0.6461 0.6461 1.1448 1.1448 1.3557 1.3557 2.0358 2.0358 3.2012 3.2012 3.5380 3.5380 4.0057 4.0057 10.0944 10.0944 11.1404 11.1404 11.2767 11.2767 13.6974 13.6974 k = 0.0000 0.0000 0.2122 ( 1640 PWs) bands (ev): -12.7388 -12.7388 -4.3780 -4.3780 -0.0085 -0.0085 0.6350 0.6350 1.1215 1.1215 1.3384 1.3384 2.0322 2.0322 3.2013 3.2013 3.5954 3.5954 4.0651 4.0651 10.0267 10.0267 11.0706 11.0706 11.2098 11.2098 13.6723 13.6723 k = 0.0000 0.0000 0.2228 ( 1652 PWs) bands (ev): -12.7348 -12.7348 -4.4274 -4.4274 0.0754 0.0754 0.6242 0.6242 1.0998 1.0998 1.3231 1.3231 2.0291 2.0291 3.2015 3.2015 3.6494 3.6494 4.1214 4.1214 9.9624 9.9624 11.0042 11.0042 11.1461 11.1461 13.6472 13.6472 k = 0.0000 0.0000 0.2334 ( 1664 PWs) bands (ev): -12.7310 -12.7310 -4.4725 -4.4725 0.1536 0.1536 0.6138 0.6138 1.0799 1.0799 1.3096 1.3096 2.0265 2.0265 3.2016 3.2016 3.6996 3.6996 4.1740 4.1740 9.9026 9.9026 10.9416 10.9416 11.0860 11.0860 13.6229 13.6229 k = 0.0000 0.0000 0.2440 ( 1664 PWs) bands (ev): -12.7275 -12.7275 -4.5131 -4.5131 0.2255 0.2255 0.6040 0.6040 1.0618 1.0618 1.2978 1.2978 2.0242 2.0242 3.2017 3.2017 3.7457 3.7457 4.2226 4.2226 9.8476 9.8476 10.8837 10.8837 11.0304 11.0304 13.6000 13.6000 k = 0.0000 0.0000 0.2546 ( 1664 PWs) bands (ev): -12.7243 -12.7243 -4.5492 -4.5492 0.2906 0.2906 0.5948 0.5948 1.0457 1.0457 1.2876 1.2876 2.0223 2.0223 3.2018 3.2018 3.7874 3.7874 4.2667 4.2667 9.7978 9.7978 10.8309 10.8309 10.9797 10.9797 13.5787 13.5787 k = 0.0000 0.0000 0.2652 ( 1664 PWs) bands (ev): -12.7215 -12.7215 -4.5807 -4.5807 0.3485 0.3485 0.5863 0.5863 1.0315 1.0315 1.2789 1.2789 2.0207 2.0207 3.2019 3.2019 3.8243 3.8243 4.3059 4.3059 9.7537 9.7537 10.7838 10.7838 10.9346 10.9346 13.5595 13.5595 k = 0.0000 0.0000 0.2758 ( 1664 PWs) bands (ev): -12.7190 -12.7190 -4.6074 -4.6074 0.3988 0.3988 0.5786 0.5786 1.0195 1.0195 1.2717 1.2717 2.0194 2.0194 3.2020 3.2020 3.8561 3.8561 4.3397 4.3397 9.7157 9.7157 10.7431 10.7431 10.8954 10.8954 13.5428 13.5428 k = 0.0000 0.0000 0.2864 ( 1658 PWs) bands (ev): -12.7170 -12.7170 -4.6294 -4.6294 0.4413 0.4413 0.5714 0.5714 1.0096 1.0096 1.2658 1.2658 2.0184 2.0184 3.2020 3.2020 3.8825 3.8825 4.3679 4.3679 9.6842 9.6842 10.7090 10.7090 10.8627 10.8627 13.5287 13.5287 k = 0.0000 0.0000 0.2970 ( 1658 PWs) bands (ev): -12.7153 -12.7153 -4.6465 -4.6465 0.4759 0.4759 0.5646 0.5646 1.0019 1.0019 1.2612 1.2612 2.0176 2.0176 3.2021 3.2021 3.9032 3.9032 4.3902 4.3902 9.6593 9.6593 10.6821 10.6821 10.8369 10.8369 13.5175 13.5175 k = 0.0000 0.0000 0.3076 ( 1658 PWs) bands (ev): -12.7142 -12.7142 -4.6588 -4.6588 0.5028 0.5028 0.5577 0.5577 0.9963 0.9963 1.2580 1.2580 2.0171 2.0171 3.2021 3.2021 3.9182 3.9182 4.4063 4.4063 9.6414 9.6414 10.6626 10.6626 10.8182 10.8182 13.5094 13.5094 k = 0.0000 0.0000 0.3182 ( 1658 PWs) bands (ev): -12.7135 -12.7135 -4.6662 -4.6662 0.5225 0.5225 0.5502 0.5502 0.9930 0.9930 1.2561 1.2561 2.0167 2.0167 3.2021 3.2021 3.9272 3.9272 4.4160 4.4160 9.6305 9.6305 10.6508 10.6508 10.8069 10.8069 13.5045 13.5045 k = 0.0000 0.0000 0.3288 ( 1664 PWs) bands (ev): -12.7132 -12.7132 -4.6687 -4.6687 0.5327 0.5327 0.5440 0.5440 0.9918 0.9918 1.2554 1.2554 2.0166 2.0166 3.2022 3.2022 3.9303 3.9303 4.4193 4.4193 9.6268 9.6268 10.6469 10.6469 10.8031 10.8031 13.5029 13.5029 k = 0.0000 0.0000 0.3288 ( 1664 PWs) bands (ev): -12.7132 -12.7132 -4.6687 -4.6687 0.5327 0.5327 0.5440 0.5440 0.9918 0.9918 1.2554 1.2554 2.0166 2.0166 3.2022 3.2022 3.9303 3.9303 4.4193 4.4193 9.6268 9.6268 10.6469 10.6469 10.8031 10.8031 13.5029 13.5029 k = 0.0091 0.0052 0.3288 ( 1664 PWs) bands (ev): -12.7131 -12.7130 -4.6684 -4.6683 0.5241 0.5283 0.5449 0.5556 0.9919 0.9919 1.2519 1.2604 2.0166 2.0166 3.2023 3.2023 3.9283 3.9314 4.4189 4.4189 9.6270 9.6274 10.6446 10.6464 10.8017 10.8017 13.5033 13.5064 k = 0.0182 0.0105 0.3288 ( 1664 PWs) bands (ev): -12.7124 -12.7124 -4.6674 -4.6673 0.5147 0.5148 0.5544 0.5674 0.9921 0.9921 1.2499 1.2668 2.0167 2.0167 3.2029 3.2029 3.9255 3.9317 4.4177 4.4177 9.6279 9.6288 10.6395 10.6430 10.7976 10.7977 13.5076 13.5138 k = 0.0273 0.0157 0.3288 ( 1666 PWs) bands (ev): -12.7114 -12.7113 -4.6657 -4.6655 0.5001 0.5048 0.5648 0.5788 0.9923 0.9926 1.2496 1.2746 2.0168 2.0168 3.2039 3.2039 3.9219 3.9311 4.4157 4.4158 9.6295 9.6310 10.6314 10.6368 10.7908 10.7912 13.5158 13.5251 k = 0.0364 0.0210 0.3288 ( 1658 PWs) bands (ev): -12.7100 -12.7099 -4.6632 -4.6630 0.4844 0.4944 0.5758 0.5899 0.9927 0.9932 1.2510 1.2836 2.0170 2.0170 3.2053 3.2053 3.9174 3.9297 4.4130 4.4131 9.6317 9.6340 10.6203 10.6275 10.7818 10.7827 13.5280 13.5403 k = 0.0455 0.0262 0.3288 ( 1658 PWs) bands (ev): -12.7082 -12.7080 -4.6602 -4.6599 0.4677 0.4833 0.5875 0.6008 0.9931 0.9942 1.2542 1.2938 2.0172 2.0173 3.2071 3.2072 3.9121 3.9275 4.4096 4.4098 9.6342 9.6377 10.6059 10.6147 10.7708 10.7725 13.5439 13.5592 k = 0.0545 0.0315 0.3288 ( 1654 PWs) bands (ev): -12.7060 -12.7057 -4.6564 -4.6561 0.4502 0.4711 0.5998 0.6114 0.9937 0.9954 1.2594 1.3053 2.0174 2.0176 3.2094 3.2095 3.9060 3.9245 4.4054 4.4058 9.6369 9.6421 10.5881 10.5984 10.7584 10.7609 13.5635 13.5818 k = 0.0636 0.0367 0.3288 ( 1654 PWs) bands (ev): -12.7033 -12.7031 -4.6520 -4.6516 0.4317 0.4579 0.6126 0.6219 0.9945 0.9969 1.2667 1.3179 2.0177 2.0180 3.2122 3.2124 3.8991 3.9207 4.4006 4.4011 9.6396 9.6469 10.5669 10.5781 10.7449 10.7484 13.5869 13.6080 k = 0.0727 0.0420 0.3288 ( 1654 PWs) bands (ev): -12.7003 -12.7000 -4.6470 -4.6465 0.4122 0.4434 0.6259 0.6322 0.9955 0.9988 1.2760 1.3316 2.0180 2.0184 3.2155 3.2159 3.8915 3.9161 4.3951 4.3960 9.6420 9.6521 10.5424 10.5540 10.7307 10.7353 13.6138 13.6378 k = 0.0818 0.0472 0.3288 ( 1646 PWs) bands (ev): -12.6969 -12.6966 -4.6413 -4.6408 0.3920 0.4277 0.6395 0.6423 0.9970 1.0010 1.2877 1.3466 2.0184 2.0190 3.2195 3.2199 3.8831 3.9108 4.3891 4.3903 9.6436 9.6574 10.5151 10.5261 10.7163 10.7217 13.6442 13.6710 k = 0.0909 0.0525 0.3288 ( 1646 PWs) bands (ev): -12.6932 -12.6928 -4.6351 -4.6345 0.3708 0.4105 0.6521 0.6531 0.9988 1.0036 1.3016 1.3628 2.0189 2.0197 3.2241 3.2247 3.8740 3.9047 4.3825 4.3841 9.6440 9.6624 10.4853 10.4946 10.7015 10.7077 13.6781 13.7074 k = 0.1000 0.0577 0.3288 ( 1642 PWs) bands (ev): -12.6891 -12.6887 -4.6282 -4.6276 0.3489 0.3920 0.6615 0.6667 1.0013 1.0066 1.3178 1.3802 2.0194 2.0205 3.2293 3.2302 3.8641 3.8979 4.3755 4.3775 9.6427 9.6669 10.4539 10.4602 10.6866 10.6933 13.7151 13.7471 k = 0.1091 0.0630 0.3288 ( 1642 PWs) bands (ev): -12.6846 -12.6842 -4.6208 -4.6201 0.3261 0.3721 0.6705 0.6798 1.0044 1.0099 1.3365 1.3989 2.0201 2.0216 3.2354 3.2364 3.8537 3.8905 4.3681 4.3706 9.6388 9.6703 10.4218 10.4236 10.6713 10.6785 13.7554 13.7897 k = 0.1182 0.0682 0.3288 ( 1644 PWs) bands (ev): -12.6798 -12.6794 -4.6129 -4.6121 0.3027 0.3509 0.6789 0.6922 1.0084 1.0136 1.3576 1.4189 2.0211 2.0230 3.2422 3.2435 3.8426 3.8825 4.3603 4.3634 9.6316 9.6717 10.3857 10.3899 10.6558 10.6633 13.7986 13.8352 k = 0.1273 0.0735 0.3288 ( 1648 PWs) bands (ev): -12.6747 -12.6743 -4.6044 -4.6036 0.2785 0.3285 0.6865 0.7037 1.0132 1.0177 1.3810 1.4402 2.0224 2.0249 3.2499 3.2515 3.8310 3.8739 4.3523 4.3560 9.6201 9.6704 10.3477 10.3595 10.6400 10.6477 13.8447 13.8835 k = 0.1364 0.0787 0.3288 ( 1644 PWs) bands (ev): -12.6693 -12.6688 -4.5955 -4.5946 0.2537 0.3049 0.6933 0.7139 1.0190 1.0222 1.4067 1.4628 2.0242 2.0274 3.2584 3.2604 3.8188 3.8648 4.3440 4.3484 9.6032 9.6652 10.3111 10.3317 10.6237 10.6317 13.8935 13.9343 k = 0.1455 0.0840 0.3288 ( 1644 PWs) bands (ev): -12.6636 -12.6631 -4.5861 -4.5852 0.2283 0.2803 0.6992 0.7228 1.0259 1.0269 1.4344 1.4866 2.0266 2.0308 3.2679 3.2703 3.8063 3.8553 4.3356 4.3408 9.5800 9.6547 10.2772 10.3079 10.6071 10.6152 13.9449 13.9875 k = 0.1545 0.0892 0.3288 ( 1648 PWs) bands (ev): -12.6577 -12.6572 -4.5763 -4.5753 0.2023 0.2547 0.7040 0.7301 1.0320 1.0336 1.4638 1.5115 2.0301 2.0352 3.2784 3.2812 3.7933 3.8454 4.3270 4.3330 9.5496 9.6373 10.2479 10.2888 10.5900 10.5982 13.9986 14.0429 k = 0.1636 0.0945 0.3288 ( 1652 PWs) bands (ev): -12.6515 -12.6509 -4.5660 -4.5650 0.1758 0.2283 0.7079 0.7357 1.0374 1.0421 1.4945 1.5371 2.0348 2.0413 3.2899 3.2932 3.7801 3.8352 4.3184 4.3253 9.5116 9.6119 10.2247 10.2753 10.5725 10.5808 14.0544 14.1003 k = 0.1727 0.0997 0.3288 ( 1648 PWs) bands (ev): -12.6450 -12.6445 -4.5555 -4.5544 0.1490 0.2011 0.7108 0.7397 1.0431 1.0514 1.5261 1.5632 2.0414 2.0493 3.3024 3.3062 3.7666 3.8248 4.3099 4.3176 9.4659 9.5775 10.2086 10.2675 10.5546 10.5629 14.1123 14.1594 k = 0.1818 0.1050 0.3288 ( 1646 PWs) bands (ev): -12.6384 -12.6378 -4.5446 -4.5434 0.1218 0.1732 0.7126 0.7422 1.0490 1.0612 1.5577 1.5890 2.0504 2.0600 3.3160 3.3203 3.7531 3.8144 4.3014 4.3101 9.4128 9.5339 10.2000 10.2653 10.5363 10.5447 14.1718 14.2201 k = 0.1909 0.1102 0.3288 ( 1646 PWs) bands (ev): -12.6315 -12.6309 -4.5333 -4.5322 0.0942 0.1448 0.7135 0.7433 1.0551 1.0712 1.5886 1.6140 2.0625 2.0741 3.3306 3.3355 3.7395 3.8040 4.2931 4.3027 9.3528 9.4815 10.1987 10.2684 10.5176 10.5261 14.2329 14.2822 k = 0.2000 0.1155 0.3288 ( 1646 PWs) bands (ev): -12.6245 -12.6239 -4.5219 -4.5207 0.0665 0.1159 0.7135 0.7431 1.0614 1.0814 1.6178 1.6375 2.0786 2.0922 3.3462 3.3517 3.7260 3.7938 4.2849 4.2955 9.2865 9.4211 10.2039 10.2763 10.4987 10.5072 14.2952 14.3452 k = 0.2091 0.1207 0.3288 ( 1642 PWs) bands (ev): -12.6173 -12.6167 -4.5102 -4.5090 0.0385 0.0867 0.7127 0.7417 1.0677 1.0915 1.6443 1.6585 2.0996 2.1151 3.3629 3.3690 3.7128 3.7841 4.2769 4.2886 9.2146 9.3538 10.2148 10.2883 10.4795 10.4881 14.3584 14.4090 k = 0.2182 0.1260 0.3288 ( 1642 PWs) bands (ev): -12.6100 -12.6094 -4.4983 -4.4971 0.0105 0.0572 0.7111 0.7393 1.0742 1.1014 1.6673 1.6766 2.1259 2.1433 3.3805 3.3872 3.6999 3.7748 4.2692 4.2819 9.1377 9.2805 10.2304 10.3040 10.4602 10.4689 14.4223 14.4733 k = 0.2273 0.1312 0.3288 ( 1638 PWs) bands (ev): -12.6026 -12.6020 -4.4863 -4.4850 -0.0176 0.0276 0.7089 0.7361 1.0806 1.1110 1.6861 1.6913 2.1581 2.1771 3.3991 3.4064 3.6875 3.7664 4.2618 4.2756 9.0564 9.2020 10.2500 10.3225 10.4410 10.4500 14.4864 14.5376 k = 0.2364 0.1365 0.3288 ( 1644 PWs) bands (ev): -12.5951 -12.5945 -4.4742 -4.4729 -0.0457 -0.0021 0.7060 0.7321 1.0870 1.1201 1.7007 1.7025 2.1960 2.2163 3.4186 3.4263 3.6759 3.7591 4.2547 4.2697 8.9711 9.1191 10.2727 10.3430 10.4221 10.4320 14.5505 14.6017 k = 0.2455 0.1417 0.3288 ( 1652 PWs) bands (ev): -12.5876 -12.5870 -4.4621 -4.4607 -0.0737 -0.0318 0.7026 0.7276 1.0934 1.1288 1.7103 1.7110 2.2392 2.2607 3.4390 3.4469 3.6653 3.7532 4.2480 4.2642 8.8825 9.0323 10.2973 10.3621 10.4044 10.4179 14.6141 14.6652 k = 0.2545 0.1470 0.3288 ( 1652 PWs) bands (ev): -12.5800 -12.5794 -4.4499 -4.4485 -0.1015 -0.0614 0.6988 0.7225 1.0998 1.1371 1.7151 1.7177 2.2871 2.3096 3.4599 3.4679 3.6561 3.7493 4.2417 4.2591 8.7907 8.9421 10.3207 10.3683 10.3907 10.4192 14.6768 14.7276 k = 0.2636 0.1522 0.3288 ( 1648 PWs) bands (ev): -12.5724 -12.5718 -4.4377 -4.4363 -0.1290 -0.0907 0.6946 0.7171 1.1061 1.1449 1.7173 1.7212 2.3386 2.3622 3.4812 3.4890 3.6489 3.7479 4.2358 4.2547 8.6961 8.8489 10.3320 10.3565 10.3918 10.4409 14.7381 14.7884 k = 0.2727 0.1575 0.3288 ( 1648 PWs) bands (ev): -12.5649 -12.5642 -4.4256 -4.4241 -0.1562 -0.1198 0.6900 0.7114 1.1123 1.1522 1.7173 1.7221 2.3928 2.4177 3.5022 3.5097 3.6443 3.7498 4.2305 4.2507 8.5990 8.7530 10.3239 10.3388 10.4148 10.4706 14.7974 14.8471 k = 0.2818 0.1627 0.3288 ( 1640 PWs) bands (ev): -12.5573 -12.5567 -4.4135 -4.4121 -0.1830 -0.1484 0.6852 0.7054 1.1184 1.1591 1.7155 1.7209 2.4488 2.4753 3.5222 3.5296 3.6436 3.7559 4.2257 4.2475 8.4995 8.6547 10.3077 10.3197 10.4483 10.5042 14.8540 14.9029 k = 0.2909 0.1680 0.3288 ( 1638 PWs) bands (ev): -12.5499 -12.5493 -4.4016 -4.4001 -0.2094 -0.1766 0.6803 0.6992 1.1244 1.1655 1.7122 1.7180 2.5055 2.5340 3.5397 3.5478 3.6488 3.7673 4.2215 4.2449 8.3980 8.5540 10.2894 10.3001 10.4865 10.5404 14.9068 14.9547 k = 0.3000 0.1732 0.3288 ( 1638 PWs) bands (ev): -12.5425 -12.5419 -4.3898 -4.3884 -0.2352 -0.2043 0.6751 0.6929 1.1303 1.1714 1.7077 1.7137 2.5621 2.5929 3.5532 3.5640 3.6615 3.7849 4.2179 4.2431 8.2945 8.4513 10.2704 10.2804 10.5277 10.5790 14.9540 15.0002 k = 0.3091 0.1785 0.3288 ( 1638 PWs) bands (ev): -12.5353 -12.5347 -4.3783 -4.3769 -0.2605 -0.2313 0.6699 0.6866 1.1360 1.1768 1.7024 1.7084 2.6176 2.6509 3.5627 3.5780 3.6825 3.8092 4.2150 4.2422 8.1892 8.3467 10.2514 10.2609 10.5716 10.6199 14.9902 15.0301 k = 0.3182 0.1837 0.3288 ( 1638 PWs) bands (ev): -12.5282 -12.5276 -4.3670 -4.3656 -0.2851 -0.2577 0.6647 0.6803 1.1416 1.1818 1.6964 1.7024 2.6711 2.7071 3.5697 3.5900 3.7108 3.8406 4.2129 4.2423 8.0824 8.2404 10.2324 10.2415 10.6180 10.6630 14.9925 14.9938 k = 0.3273 0.1890 0.3288 ( 1630 PWs) bands (ev): -12.5212 -12.5206 -4.3560 -4.3546 -0.3089 -0.2832 0.6594 0.6740 1.1470 1.1865 1.6899 1.6958 2.7218 2.7604 3.5758 3.6005 3.7452 3.8788 4.2117 4.2436 7.9741 8.1324 10.2137 10.2225 10.6669 10.7084 14.8467 14.9063 k = 0.3364 0.1942 0.3288 ( 1626 PWs) bands (ev): -12.5145 -12.5139 -4.3453 -4.3439 -0.3319 -0.3080 0.6542 0.6678 1.1522 1.1907 1.6830 1.6888 2.7690 2.8099 3.5822 3.6101 3.7850 3.9234 4.2116 4.2464 7.8645 8.0229 10.1955 10.2039 10.7181 10.7560 14.6736 14.7506 k = 0.3455 0.1994 0.3288 ( 1626 PWs) bands (ev): -12.5079 -12.5074 -4.3350 -4.3336 -0.3541 -0.3318 0.6491 0.6617 1.1573 1.1945 1.6760 1.6816 2.8122 2.8548 3.5895 3.6193 3.8295 3.9738 4.2131 4.2510 7.7537 7.9121 10.1777 10.1858 10.7717 10.8058 14.4979 14.5797 k = 0.3545 0.2047 0.3288 ( 1630 PWs) bands (ev): -12.5016 -12.5011 -4.3250 -4.3237 -0.3754 -0.3547 0.6441 0.6558 1.1622 1.1980 1.6688 1.6742 2.8509 2.8944 3.5979 3.6283 3.8782 4.0287 4.2172 4.2581 7.6419 7.8001 10.1605 10.1683 10.8278 10.8581 14.3239 14.4071 k = 0.3636 0.2099 0.3288 ( 1630 PWs) bands (ev): -12.4956 -12.4951 -4.3155 -4.3142 -0.3957 -0.3765 0.6392 0.6500 1.1669 1.2011 1.6617 1.6669 2.8850 2.9286 3.6074 3.6373 3.9302 4.0849 4.2266 4.2687 7.5293 7.6870 10.1439 10.1513 10.8864 10.9127 14.1531 14.2361 k = 0.3727 0.2152 0.3288 ( 1630 PWs) bands (ev): -12.4898 -12.4893 -4.3064 -4.3052 -0.4149 -0.3972 0.6346 0.6445 1.1714 1.2039 1.6547 1.6596 2.9146 2.9574 3.6176 3.6463 3.9835 4.1345 4.2490 4.2847 7.4162 7.5731 10.1280 10.1352 10.9475 10.9698 13.9859 14.0680 k = 0.3818 0.2204 0.3288 ( 1630 PWs) bands (ev): -12.4843 -12.4839 -4.2978 -4.2967 -0.4330 -0.4168 0.6302 0.6393 1.1757 1.2064 1.6479 1.6525 2.9398 2.9810 3.6283 3.6552 4.0349 4.1658 4.2957 4.3089 7.3026 7.4585 10.1130 10.1197 11.0114 11.0296 13.8227 13.9033 k = 0.3909 0.2257 0.3288 ( 1630 PWs) bands (ev): -12.4792 -12.4788 -4.2898 -4.2886 -0.4499 -0.4352 0.6259 0.6343 1.1799 1.2086 1.6413 1.6456 2.9611 2.9999 3.6391 3.6639 4.0803 4.1808 4.3447 4.3637 7.1889 7.3434 10.0987 10.1050 11.0780 11.0920 13.6636 13.7423 k = 0.4000 0.2309 0.3288 ( 1626 PWs) bands (ev): -12.4744 -12.4740 -4.2822 -4.2811 -0.4657 -0.4524 0.6220 0.6296 1.1838 1.2105 1.6351 1.6391 2.9789 3.0149 3.6498 3.6724 4.1165 4.1889 4.3950 4.4431 7.0755 7.2282 10.0854 10.0913 11.1475 11.1572 13.5087 13.5853 k = 0.4091 0.2362 0.3288 ( 1632 PWs) bands (ev): -12.4699 -12.4696 -4.2752 -4.2743 -0.4802 -0.4682 0.6184 0.6252 1.1875 1.2120 1.6292 1.6329 2.9935 3.0264 3.6600 3.6803 4.1430 4.1943 4.4591 4.5287 6.9627 7.1130 10.0730 10.0785 11.2198 11.2252 13.3583 13.4323 k = 0.4182 0.2414 0.3288 ( 1636 PWs) bands (ev): -12.4659 -12.4655 -4.2688 -4.2679 -0.4934 -0.4827 0.6151 0.6211 1.1910 1.2133 1.6238 1.6271 3.0056 3.0350 3.6696 3.6876 4.1618 4.1985 4.5342 4.6181 6.8512 6.9985 10.0617 10.0666 11.2951 11.2962 13.2122 13.2835 k = 0.4273 0.2467 0.3288 ( 1634 PWs) bands (ev): -12.4622 -12.4619 -4.2631 -4.2622 -0.5052 -0.4959 0.6121 0.6174 1.1943 1.2143 1.6188 1.6218 3.0154 3.0414 3.6785 3.6942 4.1754 4.2021 4.6168 4.7096 6.7415 6.8850 10.0514 10.0559 11.3702 11.3736 13.0706 13.1389 k = 0.4364 0.2519 0.3288 ( 1632 PWs) bands (ev): -12.4589 -12.4586 -4.2579 -4.2572 -0.5157 -0.5076 0.6094 0.6141 1.1974 1.2150 1.6144 1.6171 3.0234 3.0460 3.6865 3.7001 4.1856 4.2053 4.7040 4.8014 6.6349 6.7733 10.0422 10.0462 11.4475 11.4552 12.9336 12.9987 k = 0.4455 0.2572 0.3288 ( 1628 PWs) bands (ev): -12.4560 -12.4557 -4.2534 -4.2527 -0.5248 -0.5179 0.6072 0.6111 1.2002 1.2154 1.6105 1.6128 3.0299 3.0491 3.6936 3.7051 4.1934 4.2081 4.7932 4.8918 6.5326 6.6643 10.0343 10.0377 11.5280 11.5401 12.8011 12.8628 k = 0.4545 0.2624 0.3288 ( 1624 PWs) bands (ev): -12.4535 -12.4533 -4.2495 -4.2490 -0.5324 -0.5267 0.6053 0.6085 1.2029 1.2156 1.6072 1.6092 3.0352 3.0511 3.6997 3.7092 4.1996 4.2104 4.8821 4.9784 6.4368 6.5595 10.0275 10.0304 11.6117 11.6282 12.6732 12.7313 k = 0.4636 0.2677 0.3288 ( 1628 PWs) bands (ev): -12.4515 -12.4513 -4.2463 -4.2459 -0.5386 -0.5341 0.6037 0.6063 1.2053 1.2155 1.6045 1.6061 3.0395 3.0521 3.7049 3.7124 4.2045 4.2123 4.9681 5.0578 6.3506 6.4607 10.0220 10.0243 11.6987 11.7195 12.5500 12.6043 k = 0.4727 0.2729 0.3288 ( 1632 PWs) bands (ev): -12.4499 -12.4498 -4.2438 -4.2435 -0.5434 -0.5400 0.6026 0.6046 1.2074 1.2151 1.6025 1.6036 3.0430 3.0523 3.7092 3.7148 4.2083 4.2137 5.0479 5.1255 6.2782 6.3708 10.0177 10.0195 11.7888 11.8138 12.4319 12.4820 k = 0.4818 0.2782 0.3288 ( 1632 PWs) bands (ev): -12.4487 -12.4487 -4.2420 -4.2418 -0.5466 -0.5443 0.6019 0.6032 1.2093 1.2144 1.6010 1.6018 3.0458 3.0520 3.7124 3.7162 4.2111 4.2146 5.1170 5.1756 6.2256 6.2940 10.0147 10.0159 11.8816 11.9101 12.3196 12.3649 k = 0.4909 0.2834 0.3288 ( 1632 PWs) bands (ev): -12.4480 -12.4480 -4.2409 -4.2408 -0.5483 -0.5472 0.6016 0.6023 1.2110 1.2135 1.6003 1.6006 3.0481 3.0512 3.7148 3.7166 4.2131 4.2148 5.1697 5.2017 6.1989 6.2358 10.0131 10.0136 11.9745 12.0036 12.2183 12.2558 k = 0.5000 0.2887 0.3288 ( 1640 PWs) bands (ev): -12.4478 -12.4478 -4.2405 -4.2405 -0.5486 -0.5486 0.6017 0.6017 1.2124 1.2124 1.6001 1.6001 3.0498 3.0498 3.7161 3.7161 4.2143 4.2143 5.1996 5.1996 6.2025 6.2025 10.0127 10.0127 12.0466 12.0466 12.1755 12.1755 k = 0.5000 0.2887 0.3288 ( 1640 PWs) bands (ev): -12.4478 -12.4478 -4.2405 -4.2405 -0.5486 -0.5486 0.6017 0.6017 1.2124 1.2124 1.6001 1.6001 3.0498 3.0498 3.7161 3.7161 4.2143 4.2143 5.1996 5.1996 6.2025 6.2025 10.0127 10.0127 12.0466 12.0466 12.1755 12.1755 k = 0.4948 0.2977 0.3288 ( 1632 PWs) bands (ev): -12.4477 -12.4477 -4.2404 -4.2404 -0.5480 -0.5480 0.5994 0.6020 1.2114 1.2138 1.5999 1.6021 3.0488 3.0510 3.7129 3.7170 4.2108 4.2161 5.1976 5.2008 6.2049 6.2061 10.0076 10.0119 12.0466 12.0481 12.1764 12.1774 k = 0.4896 0.3067 0.3288 ( 1632 PWs) bands (ev): -12.4475 -12.4475 -4.2401 -4.2400 -0.5466 -0.5464 0.5951 0.6002 1.2109 1.2157 1.6015 1.6059 3.0479 3.0523 3.7072 3.7154 4.2054 4.2159 5.1948 5.2012 6.2134 6.2157 9.9966 10.0051 12.0482 12.0510 12.1802 12.1822 k = 0.4844 0.3157 0.3288 ( 1632 PWs) bands (ev): -12.4472 -12.4472 -4.2395 -4.2395 -0.5441 -0.5439 0.5888 0.5963 1.2109 1.2181 1.6049 1.6113 3.0471 3.0537 3.6990 3.7114 4.1984 4.2139 5.1915 5.2008 6.2277 6.2312 9.9798 9.9925 12.0512 12.0554 12.1867 12.1898 k = 0.4792 0.3248 0.3288 ( 1632 PWs) bands (ev): -12.4467 -12.4467 -4.2387 -4.2387 -0.5407 -0.5404 0.5805 0.5903 1.2114 1.2209 1.6100 1.6185 3.0465 3.0553 3.6886 3.7051 4.1899 4.2102 5.1876 5.1996 6.2476 6.2524 9.9573 9.9742 12.0557 12.0612 12.1962 12.2002 k = 0.4740 0.3338 0.3288 ( 1636 PWs) bands (ev): -12.4461 -12.4460 -4.2378 -4.2377 -0.5363 -0.5359 0.5704 0.5823 1.2123 1.2241 1.6169 1.6272 3.0459 3.0570 3.6758 3.6966 4.1800 4.2048 5.1834 5.1976 6.2729 6.2791 9.9292 9.9501 12.0618 12.0683 12.2084 12.2135 k = 0.4688 0.3428 0.3288 ( 1636 PWs) bands (ev): -12.4453 -12.4453 -4.2366 -4.2365 -0.5309 -0.5304 0.5584 0.5722 1.2138 1.2277 1.6256 1.6376 3.0455 3.0589 3.6610 3.6860 4.1690 4.1979 5.1788 5.1949 6.3033 6.3108 9.8958 9.9206 12.0693 12.0767 12.2235 12.2298 k = 0.4635 0.3518 0.3288 ( 1640 PWs) bands (ev): -12.4445 -12.4444 -4.2352 -4.2351 -0.5245 -0.5240 0.5447 0.5601 1.2157 1.2317 1.6359 1.6495 3.0451 3.0609 3.6442 3.6734 4.1570 4.1896 5.1739 5.1915 6.3384 6.3474 9.8571 9.8857 12.0782 12.0865 12.2414 12.2488 k = 0.4583 0.3608 0.3288 ( 1640 PWs) bands (ev): -12.4435 -12.4434 -4.2336 -4.2335 -0.5172 -0.5166 0.5293 0.5460 1.2181 1.2359 1.6478 1.6628 3.0449 3.0631 3.6257 3.6590 4.1443 4.1803 5.1689 5.1875 6.3780 6.3884 9.8135 9.8456 12.0886 12.0974 12.2621 12.2706 k = 0.4531 0.3699 0.3288 ( 1640 PWs) bands (ev): -12.4424 -12.4423 -4.2319 -4.2318 -0.5090 -0.5083 0.5123 0.5301 1.2209 1.2403 1.6613 1.6776 3.0448 3.0654 3.6055 3.6431 4.1309 4.1699 5.1638 5.1831 6.4216 6.4334 9.7651 9.8006 12.1004 12.1096 12.2857 12.2953 k = 0.4479 0.3789 0.3288 ( 1632 PWs) bands (ev): -12.4412 -12.4410 -4.2300 -4.2299 -0.4998 -0.4990 0.4939 0.5125 1.2241 1.2450 1.6762 1.6937 3.0448 3.0680 3.5841 3.6258 4.1172 4.1588 5.1586 5.1782 6.4689 6.4822 9.7123 9.7510 12.1135 12.1229 12.3120 12.3228 k = 0.4427 0.3879 0.3288 ( 1632 PWs) bands (ev): -12.4399 -12.4397 -4.2279 -4.2278 -0.4897 -0.4889 0.4740 0.4932 1.2276 1.2497 1.6924 1.7110 3.0449 3.0708 3.5615 3.6074 4.1031 4.1471 5.1535 5.1730 6.5197 6.5344 9.6552 9.6970 12.1279 12.1373 12.3412 12.3531 k = 0.4375 0.3969 0.3288 ( 1634 PWs) bands (ev): -12.4385 -12.4384 -4.2258 -4.2256 -0.4787 -0.4778 0.4528 0.4723 1.2313 1.2545 1.7097 1.7294 3.0452 3.0737 3.5381 3.5880 4.0888 4.1350 5.1483 5.1676 6.5735 6.5896 9.5941 9.6387 12.1437 12.1529 12.3732 12.3862 k = 0.4323 0.4059 0.3288 ( 1638 PWs) bands (ev): -12.4370 -12.4369 -4.2235 -4.2233 -0.4669 -0.4659 0.4304 0.4499 1.2353 1.2592 1.7281 1.7489 3.0457 3.0769 3.5142 3.5680 4.0744 4.1226 5.1432 5.1619 6.6302 6.6475 9.5294 9.5766 12.1607 12.1695 12.4079 12.4221 k = 0.4271 0.4150 0.3288 ( 1634 PWs) bands (ev): -12.4355 -12.4354 -4.2211 -4.2210 -0.4542 -0.4532 0.4069 0.4263 1.2395 1.2638 1.7473 1.7692 3.0464 3.0803 3.4899 3.5474 4.0601 4.1100 5.1382 5.1561 6.6894 6.7080 9.4614 9.5108 12.1789 12.1871 12.4455 12.4607 k = 0.4219 0.4240 0.3288 ( 1638 PWs) bands (ev): -12.4340 -12.4338 -4.2187 -4.2185 -0.4408 -0.4396 0.3825 0.4015 1.2437 1.2683 1.7672 1.7901 3.0473 3.0841 3.4655 3.5267 4.0459 4.0974 5.1333 5.1502 6.7509 6.7706 9.3902 9.4417 12.1983 12.2058 12.4857 12.5021 k = 0.4167 0.4330 0.3288 ( 1638 PWs) bands (ev): -12.4324 -12.4322 -4.2162 -4.2160 -0.4265 -0.4252 0.3572 0.3758 1.2480 1.2725 1.7876 1.8116 3.0486 3.0882 3.4413 3.5059 4.0320 4.0850 5.1286 5.1443 6.8145 6.8353 9.3162 9.3696 12.2189 12.2254 12.5286 12.5460 k = 0.4115 0.4420 0.3288 ( 1634 PWs) bands (ev): -12.4307 -12.4306 -4.2136 -4.2134 -0.4114 -0.4101 0.3313 0.3492 1.2523 1.2766 1.8081 1.8333 3.0503 3.0926 3.4174 3.4853 4.0184 4.0727 5.1240 5.1385 6.8799 6.9017 9.2397 9.2947 12.2406 12.2461 12.5743 12.5927 k = 0.4062 0.4511 0.3288 ( 1634 PWs) bands (ev): -12.4291 -12.4290 -4.2111 -4.2109 -0.3957 -0.3943 0.3047 0.3218 1.2566 1.2803 1.8286 1.8550 3.0524 3.0975 3.3942 3.4650 4.0051 4.0608 5.1197 5.1328 6.9469 6.9697 9.1610 9.2173 12.2634 12.2677 12.6226 12.6420 k = 0.4010 0.4601 0.3288 ( 1634 PWs) bands (ev): -12.4275 -12.4273 -4.2085 -4.2084 -0.3793 -0.3778 0.2777 0.2939 1.2607 1.2837 1.8489 1.8764 3.0551 3.1028 3.3717 3.4452 3.9923 4.0492 5.1156 5.1273 7.0154 7.0390 9.0804 9.1377 12.2873 12.2903 12.6736 12.6939 k = 0.3958 0.4691 0.3288 ( 1638 PWs) bands (ev): -12.4259 -12.4258 -4.2061 -4.2059 -0.3623 -0.3607 0.2504 0.2656 1.2648 1.2868 1.8685 1.8974 3.0584 3.1087 3.3501 3.4259 3.9800 4.0382 5.1119 5.1221 7.0852 7.1094 8.9982 9.0562 12.3122 12.3137 12.7271 12.7483 k = 0.3906 0.4781 0.3288 ( 1634 PWs) bands (ev): -12.4243 -12.4242 -4.2036 -4.2035 -0.3447 -0.3431 0.2230 0.2372 1.2687 1.2896 1.8874 1.9175 3.0624 3.1153 3.3296 3.4074 3.9684 4.0277 5.1085 5.1171 7.1561 7.1809 8.9146 8.9730 12.3380 12.3381 12.7830 12.8050 k = 0.3854 0.4871 0.3288 ( 1630 PWs) bands (ev): -12.4228 -12.4227 -4.2013 -4.2011 -0.3267 -0.3249 0.1955 0.2086 1.2725 1.2921 1.9052 1.9366 3.0672 3.1225 3.3102 3.3895 3.9575 4.0179 5.1054 5.1126 7.2279 7.2532 8.8302 8.8887 12.3633 12.3647 12.8414 12.8640 k = 0.3802 0.4962 0.3288 ( 1626 PWs) bands (ev): -12.4214 -12.4213 -4.1990 -4.1988 -0.3082 -0.3064 0.1683 0.1803 1.2761 1.2942 1.9217 1.9544 3.0729 3.1304 3.2920 3.3724 3.9473 4.0088 5.1028 5.1085 7.3005 7.3261 8.7451 8.8035 12.3892 12.3922 12.9020 12.9252 k = 0.3750 0.5052 0.3288 ( 1626 PWs) bands (ev): -12.4200 -12.4199 -4.1969 -4.1967 -0.2895 -0.2875 0.1414 0.1523 1.2794 1.2959 1.9368 1.9706 3.0795 3.1391 3.2750 3.3560 3.9380 4.0005 5.1006 5.1049 7.3737 7.3995 8.6598 8.7176 12.4156 12.4201 12.9648 12.9885 k = 0.3698 0.5142 0.3288 ( 1622 PWs) bands (ev): -12.4188 -12.4187 -4.1949 -4.1948 -0.2706 -0.2686 0.1152 0.1249 1.2826 1.2973 1.9501 1.9850 3.0870 3.1484 3.2594 3.3404 3.9296 3.9930 5.0989 5.1018 7.4473 7.4731 8.5746 8.6317 12.4426 12.4484 13.0295 13.0534 k = 0.3646 0.5232 0.3288 ( 1622 PWs) bands (ev): -12.4177 -12.4176 -4.1932 -4.1930 -0.2517 -0.2497 0.0898 0.0984 1.2855 1.2983 1.9617 1.9975 3.0954 3.1581 3.2452 3.3254 3.9221 3.9865 5.0977 5.0994 7.5212 7.5465 8.4900 8.5461 12.4695 12.4766 13.0957 13.1196 k = 0.3594 0.5322 0.3288 ( 1626 PWs) bands (ev): -12.4167 -12.4166 -4.1916 -4.1915 -0.2333 -0.2313 0.0657 0.0733 1.2881 1.2989 1.9713 2.0081 3.1046 3.1677 3.2328 3.3111 3.9157 3.9810 5.0969 5.0976 7.5949 7.6195 8.4067 8.4616 12.4962 12.5041 13.1630 13.1864 k = 0.3542 0.5413 0.3288 ( 1626 PWs) bands (ev): -12.4158 -12.4157 -4.1903 -4.1902 -0.2157 -0.2137 0.0434 0.0500 1.2904 1.2993 1.9791 2.0165 3.1145 3.1759 3.2233 3.2972 3.9105 3.9764 5.0963 5.0965 7.6681 7.6913 8.3253 8.3791 12.5220 12.5302 13.2303 13.2526 k = 0.3490 0.5503 0.3288 ( 1630 PWs) bands (ev): -12.4151 -12.4151 -4.1892 -4.1891 -0.1996 -0.1979 0.0237 0.0295 1.2925 1.2992 1.9850 2.0230 3.1250 3.1794 3.2198 3.2839 3.9063 3.9728 5.0957 5.0964 7.7397 7.7604 8.2472 8.3002 12.5459 12.5538 13.2957 13.3158 k = 0.3438 0.5593 0.3288 ( 1630 PWs) bands (ev): -12.4146 -12.4146 -4.1884 -4.1883 -0.1862 -0.1848 0.0078 0.0129 1.2944 1.2989 1.9890 2.0274 3.1358 3.1757 3.2245 3.2709 3.9034 3.9703 5.0955 5.0964 7.8076 7.8240 8.1749 8.2285 12.5665 12.5732 13.3553 13.3712 k = 0.3385 0.5683 0.3288 ( 1626 PWs) bands (ev): -12.4143 -12.4142 -4.1879 -4.1878 -0.1769 -0.1761 -0.0028 0.0019 1.2959 1.2982 1.9914 2.0300 3.1468 3.1675 3.2342 3.2582 3.9016 3.9689 5.0958 5.0964 7.8653 7.8740 8.1154 8.1722 12.5820 12.5861 13.4009 13.4100 k = 0.3333 0.5774 0.3288 ( 1626 PWs) bands (ev): -12.4141 -12.4141 -4.1877 -4.1877 -0.1734 -0.1734 -0.0065 -0.0020 1.2972 1.2972 1.9921 2.0308 3.1575 3.1575 3.2459 3.2459 3.9010 3.9684 5.0962 5.0962 7.8931 7.8931 8.0888 8.1490 12.5895 12.5895 13.4207 13.4207 k = 0.3333 0.5774 0.3288 ( 1626 PWs) bands (ev): -12.4141 -12.4141 -4.1877 -4.1877 -0.1734 -0.1734 -0.0065 -0.0020 1.2972 1.2972 1.9921 2.0308 3.1575 3.1575 3.2459 3.2459 3.9010 3.9684 5.0962 5.0962 7.8931 7.8931 8.0888 8.1490 12.5895 12.5895 13.4207 13.4207 k = 0.3280 0.5682 0.3288 ( 1628 PWs) bands (ev): -12.4143 -12.4143 -4.1879 -4.1879 -0.1770 -0.1760 -0.0028 0.0019 1.2959 1.2982 1.9914 2.0300 3.1465 3.1676 3.2339 3.2584 3.9016 3.9689 5.0954 5.0966 7.8690 7.8709 8.1157 8.1717 12.5798 12.5855 13.4041 13.4138 k = 0.3228 0.5590 0.3288 ( 1628 PWs) bands (ev): -12.4146 -12.4146 -4.1885 -4.1884 -0.1861 -0.1840 0.0077 0.0126 1.2943 1.2990 1.9894 2.0278 3.1351 3.1761 3.2231 3.2708 3.9034 3.9703 5.0935 5.0967 7.8182 7.8214 8.1742 8.2244 12.5538 12.5663 13.3785 13.3982 k = 0.3175 0.5499 0.3288 ( 1624 PWs) bands (ev): -12.4153 -12.4152 -4.1894 -4.1893 -0.1987 -0.1955 0.0231 0.0281 1.2924 1.2994 1.9862 2.0244 3.1232 3.1800 3.2161 3.2829 3.9062 3.9726 5.0903 5.0960 7.7591 7.7663 8.2430 8.2895 12.5104 12.5293 13.3609 13.3910 k = 0.3122 0.5407 0.3288 ( 1624 PWs) bands (ev): -12.4161 -12.4161 -4.1908 -4.1906 -0.2130 -0.2088 0.0416 0.0469 1.2901 1.2995 1.9822 2.0199 3.1107 3.1757 3.2163 3.2942 3.9100 3.9757 5.0850 5.0940 7.6996 7.7130 8.3155 8.3596 12.4511 12.4751 13.3591 13.3989 k = 0.3069 0.5315 0.3288 ( 1624 PWs) bands (ev): -12.4173 -12.4172 -4.1926 -4.1924 -0.2280 -0.2228 0.0623 0.0678 1.2876 1.2994 1.9773 2.0146 3.0977 3.1648 3.2219 3.3048 3.9147 3.9795 5.0773 5.0902 7.6431 7.6642 8.3894 8.4318 12.3793 12.4063 13.3743 13.4223 k = 0.3016 0.5224 0.3288 ( 1624 PWs) bands (ev): -12.4187 -12.4186 -4.1949 -4.1946 -0.2429 -0.2366 0.0843 0.0901 1.2848 1.2989 1.9719 2.0087 3.0840 3.1508 3.2293 3.3146 3.9201 3.9840 5.0664 5.0840 7.5917 7.6216 8.4638 8.5050 12.2985 12.3267 13.4046 13.4594 k = 0.2963 0.5132 0.3288 ( 1622 PWs) bands (ev): -12.4205 -12.4203 -4.1976 -4.1972 -0.2572 -0.2499 0.1073 0.1133 1.2817 1.2982 1.9660 2.0023 3.0694 3.1350 3.2370 3.3234 3.9262 3.9889 5.0519 5.0748 7.5466 7.5861 8.5383 8.5786 12.2122 12.2401 13.4473 13.5078 k = 0.2910 0.5040 0.3288 ( 1626 PWs) bands (ev): -12.4225 -12.4223 -4.2007 -4.2003 -0.2705 -0.2623 0.1308 0.1371 1.2784 1.2971 1.9599 1.9956 3.0539 3.1177 3.2446 3.3315 3.9328 3.9944 5.0333 5.0619 7.5088 7.5585 8.6126 8.6520 12.1229 12.1494 13.5003 13.5656 k = 0.2857 0.4949 0.3288 ( 1630 PWs) bands (ev): -12.4248 -12.4246 -4.2044 -4.2039 -0.2828 -0.2736 0.1547 0.1613 1.2748 1.2958 1.9535 1.9887 3.0374 3.0990 3.2520 3.3387 3.9399 4.0002 5.0101 5.0447 7.4791 7.5393 8.6865 8.7252 12.0323 12.0567 13.5618 13.6315 k = 0.2804 0.4857 0.3288 ( 1626 PWs) bands (ev): -12.4275 -12.4273 -4.2085 -4.2079 -0.2937 -0.2835 0.1788 0.1857 1.2709 1.2941 1.9472 1.9817 3.0197 3.0790 3.2591 3.3452 3.9472 4.0064 4.9821 5.0229 7.4581 7.5289 8.7599 8.7979 11.9418 11.9636 13.6308 13.7044 k = 0.2751 0.4765 0.3288 ( 1634 PWs) bands (ev): -12.4305 -12.4302 -4.2131 -4.2125 -0.3034 -0.2921 0.2030 0.2103 1.2667 1.2922 1.9409 1.9748 3.0007 3.0576 3.2660 3.3512 3.9547 4.0128 4.9491 4.9961 7.4462 7.5274 8.8326 8.8700 11.8522 11.8709 13.7063 13.7835 k = 0.2698 0.4674 0.3288 ( 1626 PWs) bands (ev): -12.4337 -12.4334 -4.2182 -4.2175 -0.3115 -0.2992 0.2272 0.2348 1.2624 1.2900 1.9347 1.9681 2.9804 3.0346 3.2728 3.3568 3.9624 4.0194 4.9114 4.9642 7.4436 7.5347 8.9047 8.9414 11.7642 11.7796 13.7879 13.8685 k = 0.2646 0.4582 0.3288 ( 1626 PWs) bands (ev): -12.4373 -12.4370 -4.2238 -4.2230 -0.3180 -0.3048 0.2513 0.2593 1.2578 1.2875 1.9288 1.9616 2.9586 3.0101 3.2795 3.3620 3.9702 4.0262 4.8689 4.9272 7.4501 7.5506 8.9759 9.0120 11.6782 11.6901 13.8752 13.9590 k = 0.2593 0.4491 0.3288 ( 1630 PWs) bands (ev): -12.4412 -12.4409 -4.2299 -4.2291 -0.3230 -0.3088 0.2753 0.2837 1.2530 1.2847 1.9231 1.9553 2.9353 2.9840 3.2863 3.3670 3.9779 4.0330 4.8221 4.8855 7.4656 7.5747 9.0462 9.0817 11.5944 11.6027 13.9680 14.0547 k = 0.2540 0.4399 0.3288 ( 1626 PWs) bands (ev): -12.4454 -12.4450 -4.2364 -4.2355 -0.3263 -0.3111 0.2990 0.3079 1.2479 1.2816 1.9178 1.9494 2.9103 2.9563 3.2932 3.3719 3.9856 4.0400 4.7716 4.8394 7.4897 7.6067 9.1156 9.1505 11.5131 11.5177 14.0660 14.1556 k = 0.2487 0.4307 0.3288 ( 1626 PWs) bands (ev): -12.4499 -12.4495 -4.2434 -4.2425 -0.3281 -0.3118 0.3225 0.3318 1.2426 1.2782 1.9128 1.9439 2.8837 2.9268 3.3003 3.3769 3.9931 4.0469 4.7177 4.7895 7.5217 7.6457 9.1839 9.2182 11.4344 11.4351 14.1691 14.2615 k = 0.2434 0.4216 0.3288 ( 1632 PWs) bands (ev): -12.4547 -12.4543 -4.2509 -4.2500 -0.3282 -0.3108 0.3456 0.3554 1.2371 1.2745 1.9081 1.9387 2.8554 2.8957 3.3076 3.3819 4.0003 4.0538 4.6612 4.7364 7.5612 7.6913 9.2512 9.2848 11.3552 11.3584 14.2773 14.3722 k = 0.2381 0.4124 0.3288 ( 1632 PWs) bands (ev): -12.4598 -12.4594 -4.2589 -4.2579 -0.3266 -0.3082 0.3684 0.3787 1.2314 1.2705 1.9039 1.9340 2.8254 2.8629 3.3151 3.3871 4.0073 4.0605 4.6028 4.6809 7.6074 7.7429 9.3173 9.3502 11.2780 11.2851 14.3905 14.4877 k = 0.2328 0.4032 0.3288 ( 1632 PWs) bands (ev): -12.4652 -12.4647 -4.2673 -4.2662 -0.3234 -0.3039 0.3908 0.4016 1.2255 1.2662 1.9001 1.9296 2.7936 2.8285 3.3230 3.3926 4.0137 4.0670 4.5432 4.6239 7.6596 7.7997 9.3823 9.4145 11.2035 11.2145 14.5085 14.6080 k = 0.2275 0.3941 0.3288 ( 1630 PWs) bands (ev): -12.4708 -12.4703 -4.2762 -4.2750 -0.3186 -0.2979 0.4126 0.4240 1.2195 1.2616 1.8966 1.9256 2.7600 2.7923 3.3312 3.3982 4.0195 4.0729 4.4833 4.5661 7.7172 7.8612 9.4460 9.4775 11.1318 11.1466 14.6314 14.7330 k = 0.2222 0.3849 0.3288 ( 1630 PWs) bands (ev): -12.4767 -12.4762 -4.2854 -4.2843 -0.3122 -0.2904 0.4340 0.4460 1.2132 1.2568 1.8935 1.9220 2.7247 2.7546 3.3398 3.4040 4.0244 4.0781 4.4238 4.5086 7.7796 7.9268 9.5083 9.5391 11.0627 11.0815 14.7591 14.8624 k = 0.2169 0.3757 0.3288 ( 1634 PWs) bands (ev): -12.4829 -12.4823 -4.2951 -4.2939 -0.3042 -0.2812 0.4549 0.4675 1.2067 1.2515 1.8908 1.9187 2.6877 2.7153 3.3486 3.4101 4.0279 4.0817 4.3661 4.4524 7.8460 7.9959 9.5693 9.5994 10.9963 11.0189 14.8913 14.9964 k = 0.2116 0.3666 0.3288 ( 1630 PWs) bands (ev): -12.4892 -12.4887 -4.3052 -4.3039 -0.2947 -0.2704 0.4751 0.4884 1.2001 1.2460 1.8883 1.9157 2.6490 2.6745 3.3578 3.4163 4.0294 4.0827 4.3119 4.3988 7.9161 8.0680 9.6289 9.6583 10.9327 10.9590 15.0282 15.1347 k = 0.2063 0.3574 0.3288 ( 1634 PWs) bands (ev): -12.4958 -12.4953 -4.3156 -4.3143 -0.2837 -0.2581 0.4947 0.5087 1.1933 1.2402 1.8860 1.9128 2.6089 2.6324 3.3672 3.4226 4.0279 4.0786 4.2639 4.3492 7.9891 8.1427 9.6870 9.7157 10.8715 10.9016 15.1692 15.2770 k = 0.2011 0.3482 0.3288 ( 1638 PWs) bands (ev): -12.5027 -12.5021 -4.3264 -4.3250 -0.2712 -0.2443 0.5137 0.5284 1.1864 1.2341 1.8838 1.9101 2.5673 2.5891 3.3767 3.4289 4.0223 4.0656 4.2264 4.3055 8.0646 8.2195 9.7436 9.7717 10.8130 10.8466 15.3141 15.4229 k = 0.1958 0.3391 0.3288 ( 1636 PWs) bands (ev): -12.5097 -12.5091 -4.3374 -4.3360 -0.2574 -0.2291 0.5320 0.5475 1.1793 1.2276 1.8817 1.9074 2.5244 2.5448 3.3863 3.4349 4.0112 4.0406 4.2032 4.2695 8.1422 8.2980 9.7987 9.8261 10.7570 10.7941 15.4589 15.4999 k = 0.1905 0.3299 0.3288 ( 1632 PWs) bands (ev): -12.5168 -12.5162 -4.3487 -4.3474 -0.2421 -0.2125 0.5496 0.5660 1.1721 1.2208 1.8794 1.9045 2.4806 2.4997 3.3958 3.4406 3.9936 4.0052 4.1929 4.2427 8.2215 8.3778 9.8522 9.8790 10.7036 10.7440 15.4186 15.4642 k = 0.1852 0.3208 0.3288 ( 1632 PWs) bands (ev): -12.5241 -12.5235 -4.3603 -4.3589 -0.2257 -0.1945 0.5665 0.5837 1.1648 1.2136 1.8770 1.9013 2.4360 2.4540 3.4050 3.4457 3.9645 3.9700 4.1908 4.2251 8.3021 8.4586 9.9040 9.9303 10.6526 10.6963 15.3354 15.3842 k = 0.1799 0.3116 0.3288 ( 1626 PWs) bands (ev): -12.5315 -12.5309 -4.3722 -4.3707 -0.2079 -0.1753 0.5826 0.6007 1.1574 1.2061 1.8740 1.8975 2.3910 2.4083 3.4137 3.4499 3.9227 3.9423 4.1931 4.2153 8.3836 8.5402 9.9542 9.9799 10.6040 10.6508 15.2523 15.3025 k = 0.1746 0.3024 0.3288 ( 1630 PWs) bands (ev): -12.5391 -12.5385 -4.3842 -4.3828 -0.1890 -0.1550 0.5979 0.6169 1.1499 1.1981 1.8703 1.8929 2.3460 2.3627 3.4215 3.4527 3.8822 3.9131 4.1977 4.2113 8.4657 8.6220 10.0026 10.0280 10.5580 10.6075 15.1695 15.2207 k = 0.1693 0.2933 0.3288 ( 1630 PWs) bands (ev): -12.5467 -12.5461 -4.3964 -4.3950 -0.1691 -0.1335 0.6123 0.6324 1.1423 1.1898 1.8656 1.8870 2.3017 2.3180 3.4280 3.4539 3.8445 3.8846 4.2038 4.2112 8.5480 8.7039 10.0492 10.0744 10.5144 10.5665 15.0873 15.1392 k = 0.1640 0.2841 0.3288 ( 1636 PWs) bands (ev): -12.5544 -12.5538 -4.4087 -4.4073 -0.1482 -0.1110 0.6258 0.6470 1.1346 1.1811 1.8594 1.8793 2.2587 2.2746 3.4327 3.4529 3.8108 3.8585 4.2108 4.2139 8.6303 8.7854 10.0940 10.1191 10.4735 10.5278 15.0057 15.0582 k = 0.1587 0.2749 0.3288 ( 1640 PWs) bands (ev): -12.5622 -12.5615 -4.4211 -4.4197 -0.1263 -0.0876 0.6385 0.6607 1.1268 1.1720 1.8513 1.8691 2.2178 2.2333 3.4351 3.4495 3.7817 3.8360 4.2183 4.2184 8.7122 8.8664 10.1366 10.1622 10.4353 10.4913 14.9250 14.9779 k = 0.1534 0.2658 0.3288 ( 1640 PWs) bands (ev): -12.5700 -12.5693 -4.4336 -4.4322 -0.1036 -0.0633 0.6502 0.6736 1.1191 1.1625 1.8406 1.8557 2.1801 2.1949 3.4345 3.4435 3.7582 3.8180 4.2242 4.2263 8.7934 8.9465 10.1769 10.2035 10.4004 10.4571 14.8453 14.8985 k = 0.1481 0.2566 0.3288 ( 1640 PWs) bands (ev): -12.5777 -12.5771 -4.4461 -4.4447 -0.0802 -0.0383 0.6609 0.6854 1.1113 1.1526 1.8267 1.8383 2.1466 2.1602 3.4306 3.4347 3.7405 3.8046 4.2309 4.2345 8.8736 9.0254 10.2139 10.2432 10.3697 10.4253 14.7666 14.8200 k = 0.1429 0.2474 0.3288 ( 1644 PWs) bands (ev): -12.5855 -12.5848 -4.4586 -4.4573 -0.0561 -0.0127 0.6705 0.6962 1.1035 1.1423 1.8092 1.8164 2.1179 2.1299 3.4233 3.4235 3.7288 3.7958 4.2382 4.2428 8.9524 9.1026 10.2449 10.2811 10.3461 10.3961 14.6892 14.7426 k = 0.1376 0.2383 0.3288 ( 1644 PWs) bands (ev): -12.5932 -12.5925 -4.4711 -4.4697 -0.0314 0.0135 0.6792 0.7060 1.0958 1.1316 1.7879 1.7898 2.0945 2.1045 3.4103 3.4128 3.7227 3.7913 4.2460 4.2514 9.0294 9.1776 10.2609 10.3170 10.3388 10.3700 14.6131 14.6664 k = 0.1323 0.2291 0.3288 ( 1644 PWs) bands (ev): -12.6008 -12.6002 -4.4834 -4.4821 -0.0062 0.0401 0.6867 0.7146 1.0882 1.1206 1.7589 1.7629 2.0762 2.0839 3.3957 3.3999 3.7215 3.7903 4.2543 4.2600 9.1042 9.2500 10.2556 10.3405 10.3545 10.3574 14.5386 14.5915 k = 0.1270 0.2199 0.3288 ( 1646 PWs) bands (ev): -12.6084 -12.6077 -4.4956 -4.4944 0.0193 0.0670 0.6930 0.7219 1.0806 1.1094 1.7248 1.7349 2.0621 2.0678 3.3802 3.3853 3.7242 3.7922 4.2628 4.2687 9.1763 9.3191 10.2414 10.3232 10.3812 10.3870 14.4656 14.5181 k = 0.1217 0.2108 0.3288 ( 1650 PWs) bands (ev): -12.6158 -12.6152 -4.5077 -4.5065 0.0452 0.0941 0.6981 0.7279 1.0732 1.0980 1.6884 1.7047 2.0516 2.0555 3.3645 3.3698 3.7299 3.7965 4.2715 4.2775 9.2451 9.3842 10.2274 10.3061 10.4102 10.4182 14.3944 14.4463 k = 0.1164 0.2016 0.3288 ( 1650 PWs) bands (ev): -12.6231 -12.6225 -4.5196 -4.5184 0.0713 0.1213 0.7020 0.7324 1.0659 1.0865 1.6508 1.6732 2.0438 2.0462 3.3488 3.3540 3.7379 3.8026 4.2803 4.2862 9.3101 9.4444 10.2170 10.2926 10.4391 10.4481 14.3250 14.3762 k = 0.1111 0.1925 0.3288 ( 1654 PWs) bands (ev): -12.6302 -12.6296 -4.5313 -4.5301 0.0975 0.1485 0.7046 0.7353 1.0589 1.0752 1.6130 1.6413 2.0380 2.0392 3.3335 3.3384 3.7476 3.8099 4.2893 4.2950 9.3705 9.4987 10.2115 10.2832 10.4671 10.4766 14.2576 14.3078 k = 0.1058 0.1833 0.3288 ( 1654 PWs) bands (ev): -12.6372 -12.6366 -4.5426 -4.5415 0.1237 0.1755 0.7059 0.7365 1.0521 1.0641 1.5755 1.6096 2.0336 2.0341 3.3190 3.3234 3.7584 3.8183 4.2983 4.3037 9.4255 9.5460 10.2122 10.2785 10.4939 10.5036 14.1923 14.2415 k = 0.1005 0.1741 0.3288 ( 1654 PWs) bands (ev): -12.6440 -12.6434 -4.5537 -4.5527 0.1499 0.2022 0.7059 0.7359 1.0456 1.0535 1.5390 1.5787 2.0302 2.0303 3.3052 3.3091 3.7699 3.8272 4.3073 4.3124 9.4747 9.5857 10.2196 10.2791 10.5194 10.5291 14.1293 14.1771 k = 0.0952 0.1650 0.3288 ( 1658 PWs) bands (ev): -12.6505 -12.6500 -4.5645 -4.5635 0.1759 0.2285 0.7045 0.7333 1.0394 1.0435 1.5040 1.5489 2.0274 2.0278 3.2924 3.2958 3.7820 3.8365 4.3163 4.3210 9.5174 9.6173 10.2342 10.2852 10.5436 10.5532 14.0685 14.1150 k = 0.0899 0.1558 0.3288 ( 1650 PWs) bands (ev): -12.6568 -12.6563 -4.5748 -4.5739 0.2017 0.2543 0.7018 0.7289 1.0336 1.0345 1.4708 1.5204 2.0252 2.0259 3.2806 3.2835 3.7942 3.8459 4.3253 4.3296 9.5532 9.6407 10.2557 10.2970 10.5666 10.5761 14.0103 14.0551 k = 0.0847 0.1466 0.3288 ( 1654 PWs) bands (ev): -12.6629 -12.6624 -4.5848 -4.5839 0.2272 0.2794 0.6978 0.7225 1.0263 1.0281 1.4396 1.4935 2.0236 2.0243 3.2697 3.2722 3.8065 3.8553 4.3341 4.3379 9.5820 9.6568 10.2831 10.3141 10.5884 10.5976 13.9546 13.9977 k = 0.0794 0.1375 0.3288 ( 1654 PWs) bands (ev): -12.6686 -12.6682 -4.5944 -4.5935 0.2523 0.3037 0.6927 0.7142 1.0193 1.0231 1.4106 1.4681 2.0223 2.0231 3.2599 3.2620 3.8186 3.8645 4.3428 4.3462 9.6043 9.6666 10.3151 10.3362 10.6091 10.6180 13.9016 13.9428 k = 0.0741 0.1283 0.3288 ( 1654 PWs) bands (ev): -12.6741 -12.6737 -4.6034 -4.6026 0.2769 0.3271 0.6864 0.7044 1.0133 1.0184 1.3840 1.4443 2.0213 2.0220 3.2511 3.2528 3.8304 3.8735 4.3513 4.3542 9.6207 9.6714 10.3502 10.3624 10.6286 10.6372 13.8514 13.8906 k = 0.0688 0.1191 0.3288 ( 1658 PWs) bands (ev): -12.6793 -12.6789 -4.6120 -4.6113 0.3010 0.3494 0.6791 0.6932 1.0084 1.0142 1.3599 1.4221 2.0205 2.0212 3.2431 3.2445 3.8419 3.8819 4.3595 4.3619 9.6320 9.6725 10.3868 10.3914 10.6472 10.6554 13.8042 13.8411 k = 0.0635 0.1100 0.3288 ( 1654 PWs) bands (ev): -12.6842 -12.6838 -4.6201 -4.6194 0.3244 0.3706 0.6709 0.6808 1.0044 1.0103 1.3384 1.4015 2.0198 2.0204 3.2361 3.2372 3.8530 3.8900 4.3674 4.3694 9.6390 9.6709 10.4222 10.4237 10.6649 10.6726 13.7600 13.7946 k = 0.0582 0.1008 0.3288 ( 1654 PWs) bands (ev): -12.6887 -12.6883 -4.6276 -4.6270 0.3472 0.3906 0.6621 0.6677 1.0013 1.0069 1.3193 1.3822 2.0193 2.0198 3.2299 3.2308 3.8634 3.8974 4.3749 4.3766 9.6429 9.6675 10.4536 10.4596 10.6818 10.6890 13.7189 13.7511 k = 0.0529 0.0916 0.3288 ( 1654 PWs) bands (ev): -12.6929 -12.6925 -4.6346 -4.6340 0.3693 0.4092 0.6527 0.6542 0.9989 1.0039 1.3027 1.3644 2.0188 2.0192 3.2245 3.2252 3.8733 3.9042 4.3820 4.3833 9.6442 9.6629 10.4845 10.4936 10.6981 10.7046 13.6811 13.7107 k = 0.0476 0.0825 0.3288 ( 1654 PWs) bands (ev): -12.6967 -12.6964 -4.6409 -4.6404 0.3906 0.4266 0.6404 0.6429 0.9970 1.0012 1.2885 1.3479 2.0184 2.0187 3.2198 3.2203 3.8825 3.9104 4.3887 4.3897 9.6438 9.6577 10.5140 10.5249 10.7139 10.7196 13.6467 13.6736 k = 0.0423 0.0733 0.3288 ( 1658 PWs) bands (ev): -12.7001 -12.6998 -4.6467 -4.6462 0.4110 0.4425 0.6267 0.6328 0.9956 0.9989 1.2767 1.3327 2.0181 2.0183 3.2158 3.2161 3.8910 3.9158 4.3948 4.3955 9.6421 9.6524 10.5413 10.5528 10.7291 10.7338 13.6157 13.6399 k = 0.0370 0.0642 0.3288 ( 1658 PWs) bands (ev): -12.7032 -12.7029 -4.6518 -4.6514 0.4306 0.4571 0.6133 0.6224 0.9945 0.9970 1.2671 1.3187 2.0177 2.0179 3.2124 3.2126 3.8987 3.9204 4.4003 4.4008 9.6398 9.6471 10.5659 10.5771 10.7437 10.7474 13.5883 13.6097 k = 0.0317 0.0550 0.3288 ( 1658 PWs) bands (ev): -12.7058 -12.7056 -4.6562 -4.6559 0.4493 0.4705 0.6004 0.6119 0.9937 0.9954 1.2597 1.3059 2.0175 2.0176 3.2095 3.2097 3.9057 3.9243 4.4052 4.4055 9.6370 9.6422 10.5873 10.5976 10.7576 10.7603 13.5646 13.5830 k = 0.0265 0.0458 0.3288 ( 1658 PWs) bands (ev): -12.7081 -12.7079 -4.6600 -4.6597 0.4670 0.4828 0.5880 0.6012 0.9931 0.9942 1.2544 1.2943 2.0172 2.0173 3.2072 3.2073 3.9119 3.9274 4.4094 4.4096 9.6343 9.6379 10.6053 10.6142 10.7703 10.7720 13.5446 13.5600 k = 0.0212 0.0367 0.3288 ( 1658 PWs) bands (ev): -12.7100 -12.7098 -4.6632 -4.6629 0.4838 0.4941 0.5762 0.5903 0.9927 0.9932 1.2511 1.2839 2.0170 2.0170 3.2053 3.2054 3.9173 3.9296 4.4129 4.4130 9.6318 9.6341 10.6199 10.6271 10.7814 10.7824 13.5284 13.5408 k = 0.0159 0.0275 0.3288 ( 1662 PWs) bands (ev): -12.7114 -12.7113 -4.6656 -4.6654 0.4997 0.5046 0.5650 0.5791 0.9923 0.9926 1.2496 1.2748 2.0168 2.0169 3.2039 3.2039 3.9218 3.9311 4.4157 4.4157 9.6296 9.6311 10.6312 10.6366 10.7906 10.7911 13.5161 13.5254 k = 0.0106 0.0183 0.3288 ( 1664 PWs) bands (ev): -12.7124 -12.7124 -4.6674 -4.6672 0.5145 0.5146 0.5546 0.5676 0.9921 0.9922 1.2499 1.2670 2.0167 2.0167 3.2029 3.2029 3.9255 3.9317 4.4177 4.4177 9.6279 9.6288 10.6394 10.6430 10.7975 10.7976 13.5077 13.5140 k = 0.0053 0.0092 0.3288 ( 1664 PWs) bands (ev): -12.7130 -12.7130 -4.6684 -4.6683 0.5240 0.5282 0.5450 0.5557 0.9919 0.9919 1.2519 1.2605 2.0166 2.0166 3.2024 3.2024 3.9283 3.9314 4.4189 4.4189 9.6270 9.6274 10.6446 10.6463 10.8017 10.8017 13.5033 13.5064 k = 0.0000 0.0000 0.3288 ( 1664 PWs) bands (ev): -12.7132 -12.7132 -4.6687 -4.6687 0.5327 0.5327 0.5440 0.5440 0.9918 0.9918 1.2554 1.2554 2.0166 2.0166 3.2022 3.2022 3.9303 3.9303 4.4193 4.4193 9.6268 9.6268 10.6469 10.6469 10.8031 10.8031 13.5029 13.5029 k = 0.5000 0.2887 0.3288 ( 1640 PWs) bands (ev): -12.4478 -12.4478 -4.2405 -4.2405 -0.5486 -0.5486 0.6017 0.6017 1.2124 1.2124 1.6001 1.6001 3.0498 3.0498 3.7161 3.7161 4.2143 4.2143 5.1996 5.1996 6.2025 6.2025 10.0127 10.0127 12.0466 12.0466 12.1755 12.1755 k = 0.5000 0.2887 0.3182 ( 1640 PWs) bands (ev): -12.4480 -12.4480 -4.2382 -4.2382 -0.5472 -0.5472 0.6028 0.6028 1.2070 1.2070 1.6002 1.6002 3.0458 3.0458 3.7147 3.7147 4.2109 4.2109 5.1999 5.1999 6.2100 6.2100 10.0171 10.0171 12.0504 12.0504 12.1724 12.1724 k = 0.5000 0.2887 0.3076 ( 1644 PWs) bands (ev): -12.4487 -12.4487 -4.2313 -4.2313 -0.5433 -0.5433 0.6060 0.6060 1.1910 1.1910 1.6004 1.6004 3.0339 3.0339 3.7104 3.7104 4.2007 4.2007 5.2011 5.2011 6.2322 6.2322 10.0303 10.0303 12.0618 12.0618 12.1632 12.1632 k = 0.5000 0.2887 0.2970 ( 1644 PWs) bands (ev): -12.4497 -12.4497 -4.2197 -4.2197 -0.5368 -0.5368 0.6114 0.6114 1.1648 1.1648 1.6008 1.6008 3.0141 3.0141 3.7033 3.7033 4.1843 4.1843 5.2033 5.2033 6.2683 6.2683 10.0522 10.0522 12.0796 12.0796 12.1489 12.1489 k = 0.5000 0.2887 0.2864 ( 1632 PWs) bands (ev): -12.4511 -12.4511 -4.2036 -4.2036 -0.5277 -0.5277 0.6188 0.6188 1.1289 1.1289 1.6012 1.6012 2.9864 2.9864 3.6934 3.6934 4.1626 4.1626 5.2068 5.2068 6.3172 6.3172 10.0826 10.0826 12.0971 12.0971 12.1364 12.1364 k = 0.5000 0.2887 0.2758 ( 1628 PWs) bands (ev): -12.4529 -12.4529 -4.1829 -4.1829 -0.5160 -0.5160 0.6280 0.6280 1.0839 1.0839 1.6017 1.6017 2.9511 2.9511 3.6806 3.6806 4.1363 4.1363 5.2118 5.2118 6.3774 6.3774 10.1211 10.1211 12.0858 12.0858 12.1541 12.1541 k = 0.5000 0.2887 0.2652 ( 1628 PWs) bands (ev): -12.4551 -12.4551 -4.1578 -4.1578 -0.5018 -0.5018 0.6386 0.6386 1.0308 1.0308 1.6022 1.6022 2.9083 2.9083 3.6645 3.6645 4.1068 4.1068 5.2186 5.2186 6.4475 6.4475 10.1671 10.1671 12.0544 12.0544 12.1932 12.1932 k = 0.5000 0.2887 0.2546 ( 1632 PWs) bands (ev): -12.4576 -12.4576 -4.1283 -4.1283 -0.4850 -0.4850 0.6498 0.6498 0.9710 0.9710 1.6026 1.6026 2.8586 2.8586 3.6450 3.6450 4.0752 4.0752 5.2271 5.2271 6.5261 6.5261 10.2204 10.2204 12.0153 12.0153 12.2413 12.2413 k = 0.5000 0.2887 0.2440 ( 1628 PWs) bands (ev): -12.4605 -12.4605 -4.0945 -4.0945 -0.4658 -0.4658 0.6597 0.6597 0.9072 0.9072 1.6030 1.6030 2.8025 2.8025 3.6213 3.6213 4.0430 4.0430 5.2374 5.2374 6.6120 6.6120 10.2802 10.2802 11.9703 11.9703 12.2965 12.2965 k = 0.5000 0.2887 0.2334 ( 1630 PWs) bands (ev): -12.4636 -12.4636 -4.0565 -4.0565 -0.4440 -0.4440 0.6627 0.6627 0.8456 0.8456 1.6033 1.6033 2.7407 2.7407 3.5928 3.5928 4.0115 4.0115 5.2492 5.2492 6.7038 6.7038 10.3461 10.3461 11.9200 11.9200 12.3580 12.3580 k = 0.5000 0.2887 0.2228 ( 1634 PWs) bands (ev): -12.4670 -12.4670 -4.0144 -4.0144 -0.4199 -0.4199 0.6437 0.6437 0.8020 0.8020 1.6035 1.6035 2.6738 2.6738 3.5590 3.5590 3.9820 3.9820 5.2623 5.2623 6.8007 6.8007 10.4173 10.4173 11.8651 11.8651 12.4251 12.4251 k = 0.5000 0.2887 0.2122 ( 1634 PWs) bands (ev): -12.4705 -12.4705 -3.9683 -3.9683 -0.3933 -0.3933 0.5886 0.5886 0.7913 0.7913 1.6037 1.6037 2.6028 2.6028 3.5193 3.5193 3.9552 3.9552 5.2766 5.2766 6.9017 6.9017 10.4933 10.4933 11.8058 11.8058 12.4972 12.4972 k = 0.5000 0.2887 0.2015 ( 1638 PWs) bands (ev): -12.4743 -12.4743 -3.9185 -3.9185 -0.3645 -0.3645 0.5088 0.5088 0.8025 0.8025 1.6037 1.6037 2.5283 2.5283 3.4738 3.4738 3.9318 3.9318 5.2917 5.2917 7.0060 7.0060 10.5732 10.5732 11.7426 11.7426 12.5737 12.5737 k = 0.5000 0.2887 0.1909 ( 1640 PWs) bands (ev): -12.4782 -12.4782 -3.8650 -3.8650 -0.3335 -0.3335 0.4175 0.4175 0.8232 0.8232 1.6036 1.6036 2.4513 2.4513 3.4227 3.4227 3.9119 3.9119 5.3073 5.3073 7.1129 7.1129 10.6564 10.6564 11.6759 11.6759 12.6540 12.6540 k = 0.5000 0.2887 0.1803 ( 1632 PWs) bands (ev): -12.4821 -12.4821 -3.8080 -3.8080 -0.3004 -0.3004 0.3200 0.3200 0.8487 0.8487 1.6031 1.6031 2.3725 2.3725 3.3667 3.3667 3.8952 3.8952 5.3232 5.3232 7.2218 7.2218 10.7423 10.7423 11.6061 11.6061 12.7375 12.7375 k = 0.5000 0.2887 0.1697 ( 1632 PWs) bands (ev): -12.4861 -12.4861 -3.7480 -3.7480 -0.2657 -0.2657 0.2190 0.2190 0.8771 0.8771 1.6022 1.6022 2.2930 2.2930 3.3065 3.3065 3.8815 3.8815 5.3391 5.3391 7.3319 7.3319 10.8298 10.8298 11.5337 11.5337 12.8233 12.8233 k = 0.5000 0.2887 0.1591 ( 1632 PWs) bands (ev): -12.4902 -12.4902 -3.6849 -3.6849 -0.2300 -0.2300 0.1164 0.1164 0.9077 0.9077 1.6005 1.6005 2.2135 2.2135 3.2428 3.2428 3.8701 3.8701 5.3548 5.3548 7.4427 7.4427 10.9181 10.9181 11.4590 11.4590 12.9107 12.9107 k = 0.5000 0.2887 0.1485 ( 1632 PWs) bands (ev): -12.4942 -12.4942 -3.6193 -3.6193 -0.1961 -0.1961 0.0158 0.0158 0.9398 0.9398 1.5975 1.5975 2.1355 2.1355 3.1767 3.1767 3.8608 3.8608 5.3700 5.3700 7.5536 7.5536 11.0063 11.0063 11.3830 11.3830 12.9990 12.9990 k = 0.5000 0.2887 0.1379 ( 1636 PWs) bands (ev): -12.4981 -12.4981 -3.5514 -3.5514 -0.1801 -0.1801 -0.0659 -0.0659 0.9731 0.9731 1.5924 1.5924 2.0602 2.0602 3.1087 3.1087 3.8531 3.8531 5.3848 5.3848 7.6640 7.6640 11.0922 11.0922 11.3071 11.3071 13.0872 13.0872 k = 0.5000 0.2887 0.1273 ( 1634 PWs) bands (ev): -12.5019 -12.5019 -3.4816 -3.4816 -0.2367 -0.2367 -0.0734 -0.0734 1.0070 1.0070 1.5838 1.5838 1.9899 1.9899 3.0396 3.0396 3.8467 3.8467 5.3988 5.3988 7.7733 7.7733 11.1638 11.1638 11.2433 11.2433 13.1747 13.1747 k = 0.5000 0.2887 0.1167 ( 1634 PWs) bands (ev): -12.5056 -12.5056 -3.4105 -3.4105 -0.3334 -0.3334 -0.0386 -0.0386 1.0412 1.0412 1.5693 1.5693 1.9274 1.9274 2.9702 2.9702 3.8415 3.8415 5.4119 5.4119 7.8809 7.8809 11.1327 11.1327 11.2796 11.2796 13.2603 13.2603 k = 0.5000 0.2887 0.1061 ( 1630 PWs) bands (ev): -12.5090 -12.5090 -3.3386 -3.3386 -0.4354 -0.4354 0.0045 0.0045 1.0751 1.0751 1.5463 1.5463 1.8764 1.8764 2.9009 2.9009 3.8371 3.8371 5.4242 5.4242 7.9860 7.9860 11.0581 11.0581 11.3567 11.3567 13.3433 13.3433 k = 0.5000 0.2887 0.0955 ( 1630 PWs) bands (ev): -12.5123 -12.5123 -3.2668 -3.2668 -0.5367 -0.5367 0.0504 0.0504 1.1082 1.1082 1.5124 1.5124 1.8396 1.8396 2.8326 2.8326 3.8335 3.8335 5.4354 5.4354 8.0877 8.0877 10.9812 10.9812 11.4332 11.4332 13.4225 13.4225 k = 0.5000 0.2887 0.0849 ( 1628 PWs) bands (ev): -12.5153 -12.5153 -3.1957 -3.1957 -0.6352 -0.6352 0.0976 0.0976 1.1399 1.1399 1.4680 1.4680 1.8177 1.8177 2.7660 2.7660 3.8305 3.8305 5.4456 5.4456 8.1851 8.1851 10.9055 10.9055 11.5056 11.5056 13.4972 13.4972 k = 0.5000 0.2887 0.0743 ( 1624 PWs) bands (ev): -12.5180 -12.5180 -3.1267 -3.1267 -0.7290 -0.7290 0.1450 0.1450 1.1695 1.1695 1.4161 1.4161 1.8084 1.8084 2.7018 2.7018 3.8280 3.8280 5.4546 5.4546 8.2771 8.2771 10.8327 10.8327 11.5724 11.5724 13.5662 13.5662 k = 0.5000 0.2887 0.0636 ( 1626 PWs) bands (ev): -12.5204 -12.5204 -3.0609 -3.0609 -0.8168 -0.8168 0.1918 0.1918 1.1963 1.1963 1.3609 1.3609 1.8084 1.8084 2.6409 2.6409 3.8260 3.8260 5.4625 5.4625 8.3622 8.3622 10.7641 10.7641 11.6327 11.6327 13.6285 13.6285 k = 0.5000 0.2887 0.0530 ( 1628 PWs) bands (ev): -12.5225 -12.5225 -2.9999 -2.9999 -0.8965 -0.8965 0.2367 0.2367 1.2197 1.2197 1.3062 1.3062 1.8148 1.8148 2.5846 2.5846 3.8244 3.8244 5.4693 5.4693 8.4390 8.4390 10.7013 10.7013 11.6854 11.6854 13.6832 13.6832 k = 0.5000 0.2887 0.0424 ( 1634 PWs) bands (ev): -12.5242 -12.5242 -2.9457 -2.9457 -0.9664 -0.9664 0.2784 0.2784 1.2370 1.2370 1.2575 1.2575 1.8251 1.8251 2.5343 2.5343 3.8231 3.8231 5.4748 5.4748 8.5057 8.5057 10.6461 10.6461 11.7298 11.7298 13.7294 13.7294 k = 0.5000 0.2887 0.0318 ( 1636 PWs) bands (ev): -12.5256 -12.5256 -2.9003 -2.9003 -1.0240 -1.0240 0.3147 0.3147 1.2080 1.2080 1.2575 1.2575 1.8369 1.8369 2.4916 2.4916 3.8221 3.8221 5.4791 5.4791 8.5605 8.5605 10.6003 10.6003 11.7652 11.7652 13.7662 13.7662 k = 0.5000 0.2887 0.0212 ( 1636 PWs) bands (ev): -12.5266 -12.5266 -2.8658 -2.8658 -1.0673 -1.0673 0.3435 0.3435 1.1735 1.1735 1.2683 1.2683 1.8478 1.8478 2.4588 2.4588 3.8214 3.8214 5.4822 5.4822 8.6013 8.6013 10.5659 10.5659 11.7909 11.7909 13.7931 13.7931 k = 0.5000 0.2887 0.0106 ( 1638 PWs) bands (ev): -12.5272 -12.5272 -2.8441 -2.8441 -1.0942 -1.0942 0.3621 0.3621 1.1510 1.1510 1.2751 1.2751 1.8557 1.8557 2.4379 2.4379 3.8211 3.8211 5.4840 5.4840 8.6265 8.6265 10.5445 10.5445 11.8066 11.8066 13.8094 13.8094 k = 0.5000 0.2887-0.0000 ( 1638 PWs) bands (ev): -12.5274 -12.5274 -2.8368 -2.8368 -1.1034 -1.1034 0.3686 0.3686 1.1432 1.1432 1.2774 1.2774 1.8585 1.8585 2.4307 2.4307 3.8209 3.8209 5.4846 5.4846 8.6351 8.6351 10.5372 10.5372 11.8118 11.8118 13.8149 13.8149 k = 0.3333 0.5774-0.0000 ( 1653 PWs) bands (ev): -12.4925 -12.4925 -2.8088 -2.8088 -1.0106 -1.0106 0.8082 0.8296 0.8296 0.8943 1.3245 1.3245 1.4025 1.5957 2.5805 2.7107 3.4003 3.4003 5.4299 5.4299 10.4308 10.4308 10.6115 10.8368 11.3149 11.3149 11.6878 11.9035 k = 0.3333 0.5774 0.0106 ( 1653 PWs) bands (ev): -12.4923 -12.4923 -2.8158 -2.8158 -1.0018 -1.0018 0.8034 0.8198 0.8198 0.8873 1.3360 1.3360 1.4092 1.6001 2.5827 2.7128 3.4002 3.4002 5.4292 5.4292 10.4134 10.4134 10.5990 10.8184 11.3314 11.3314 11.7048 11.9146 k = 0.3333 0.5774 0.0212 ( 1653 PWs) bands (ev): -12.4917 -12.4917 -2.8366 -2.8366 -0.9756 -0.9756 0.7895 0.7926 0.7926 0.8674 1.3681 1.3681 1.4283 1.6128 2.5895 2.7192 3.4001 3.4001 5.4272 5.4272 10.3645 10.3645 10.5626 10.7671 11.3773 11.3773 11.7520 11.9468 k = 0.3333 0.5774 0.0318 ( 1653 PWs) bands (ev): -12.4907 -12.4907 -2.8698 -2.8698 -0.9335 -0.9335 0.7533 0.7533 0.7675 0.8373 1.4156 1.4156 1.4568 1.6326 2.6009 2.7300 3.3999 3.3999 5.4238 5.4238 10.2918 10.2918 10.5058 10.6913 11.4450 11.4450 11.8209 11.9968 k = 0.3333 0.5774 0.0424 ( 1635 PWs) bands (ev): -12.4894 -12.4894 -2.9136 -2.9136 -0.8772 -0.8772 0.7068 0.7068 0.7389 0.8001 1.4736 1.4736 1.4917 1.6578 2.6171 2.7452 3.3996 3.3996 5.4190 5.4190 10.2030 10.2030 10.4325 10.5991 11.5270 11.5270 11.9037 12.0607 k = 0.3333 0.5774 0.0530 ( 1638 PWs) bands (ev): -12.4877 -12.4877 -2.9662 -2.9662 -0.8089 -0.8089 0.6563 0.6563 0.7051 0.7581 1.5303 1.5387 1.5387 1.6867 2.6382 2.7649 3.3993 3.3993 5.4129 5.4129 10.1035 10.1035 10.3465 10.4959 11.6177 11.6177 11.9948 12.1347 k = 0.3333 0.5774 0.0636 ( 1632 PWs) bands (ev): -12.4856 -12.4856 -3.0254 -3.0254 -0.7306 -0.7306 0.6042 0.6042 0.6677 0.7133 1.5706 1.6086 1.6086 1.7177 2.6645 2.7894 3.3988 3.3988 5.4055 5.4055 9.9970 9.9970 10.2509 10.3856 11.7137 11.7137 12.0905 12.2157 k = 0.3333 0.5774 0.0743 ( 1632 PWs) bands (ev): -12.4833 -12.4833 -3.0895 -3.0895 -0.6442 -0.6442 0.5516 0.5516 0.6278 0.6671 1.6111 1.6820 1.6820 1.7493 2.6960 2.8186 3.3982 3.3982 5.3967 5.3967 9.8860 9.8860 10.1482 10.2706 11.8124 11.8124 12.1886 12.3015 k = 0.3333 0.5774 0.0849 ( 1626 PWs) bands (ev): -12.4806 -12.4806 -3.1569 -3.1569 -0.5515 -0.5515 0.4997 0.4997 0.5864 0.6202 1.6506 1.7579 1.7579 1.7804 2.7328 2.8525 3.3975 3.3975 5.3867 5.3867 9.7721 9.7721 10.0403 10.1523 11.9124 11.9124 12.2876 12.3902 k = 0.3333 0.5774 0.0955 ( 1626 PWs) bands (ev): -12.4776 -12.4776 -3.2265 -3.2265 -0.4540 -0.4540 0.4490 0.4490 0.5442 0.5734 1.6885 1.8102 1.8355 1.8355 2.7749 2.8913 3.3966 3.3966 5.3755 5.3755 9.6565 9.6565 9.9288 10.0321 12.0126 12.0126 12.3865 12.4804 k = 0.3333 0.5774 0.1061 ( 1626 PWs) bands (ev): -12.4744 -12.4744 -3.2970 -3.2970 -0.3532 -0.3532 0.4001 0.4001 0.5018 0.5272 1.7241 1.8380 1.9143 1.9143 2.8221 2.9348 3.3955 3.3955 5.3631 5.3631 9.5400 9.5400 9.8147 9.9107 12.1123 12.1123 12.4847 12.5714 k = 0.3333 0.5774 0.1167 ( 1632 PWs) bands (ev): -12.4710 -12.4710 -3.3676 -3.3676 -0.2506 -0.2506 0.3539 0.3539 0.4598 0.4819 1.7572 1.8635 1.9938 1.9938 2.8740 2.9827 3.3943 3.3943 5.3496 5.3496 9.4234 9.4234 9.6989 9.7888 12.2108 12.2108 12.5816 12.6621 k = 0.3333 0.5774 0.1273 ( 1632 PWs) bands (ev): -12.4674 -12.4674 -3.4376 -3.4376 -0.1480 -0.1480 0.3113 0.3113 0.4185 0.4379 1.7875 1.8865 2.0736 2.0736 2.9303 3.0348 3.3928 3.3928 5.3351 5.3351 9.3072 9.3072 9.5824 9.6670 12.3078 12.3078 12.6768 12.7523 k = 0.3333 0.5774 0.1379 ( 1632 PWs) bands (ev): -12.4636 -12.4636 -3.5063 -3.5063 -0.0489 -0.0489 0.2753 0.2753 0.3783 0.3954 1.8150 1.9071 2.1534 2.1534 2.9904 3.0906 3.3911 3.3911 5.3197 5.3197 9.1921 9.1921 9.4658 9.5460 12.4028 12.4028 12.7701 12.8412 k = 0.3333 0.5774 0.1485 ( 1641 PWs) bands (ev): -12.4598 -12.4598 -3.5733 -3.5733 0.0373 0.0373 0.2544 0.2544 0.3394 0.3545 1.8398 1.9253 2.2327 2.2327 3.0537 3.1497 3.3890 3.3890 5.3034 5.3034 9.0785 9.0785 9.3497 9.4262 12.4956 12.4956 12.8611 12.9286 k = 0.3333 0.5774 0.1591 ( 1644 PWs) bands (ev): -12.4558 -12.4558 -3.6381 -3.6381 0.0855 0.0855 0.2733 0.2733 0.3021 0.3155 1.8619 1.9414 2.3112 2.3112 3.1195 3.2114 3.3866 3.3866 5.2866 5.2866 8.9668 8.9668 9.2348 9.3080 12.5858 12.5858 12.9496 13.0141 k = 0.3333 0.5774 0.1697 ( 1635 PWs) bands (ev): -12.4519 -12.4519 -3.7003 -3.7003 0.0840 0.0840 0.2664 0.2783 0.3429 0.3429 1.8816 1.9555 2.3885 2.3885 3.1871 3.2753 3.3838 3.3838 5.2692 5.2692 8.8576 8.8576 9.1216 9.1922 12.6730 12.6730 13.0354 13.0973 k = 0.3333 0.5774 0.1803 ( 1629 PWs) bands (ev): -12.4479 -12.4479 -3.7597 -3.7597 0.0615 0.0615 0.2325 0.2432 0.4340 0.4340 1.8990 1.9677 2.4643 2.4643 3.2558 3.3405 3.3805 3.3805 5.2516 5.2516 8.7514 8.7514 9.0108 9.0791 12.7570 12.7570 13.1182 13.1779 k = 0.3333 0.5774 0.1909 ( 1629 PWs) bands (ev): -12.4440 -12.4440 -3.8160 -3.8160 0.0337 0.0337 0.2006 0.2103 0.5302 0.5302 1.9143 1.9784 2.5380 2.5380 3.3248 3.3766 3.3766 3.4064 5.2339 5.2339 8.6487 8.6487 8.9029 8.9693 12.8372 12.8372 13.1977 13.2078 k = 0.3333 0.5774 0.2015 ( 1626 PWs) bands (ev): -12.4402 -12.4402 -3.8688 -3.8688 0.0055 0.0055 0.1707 0.1795 0.6260 0.6260 1.9278 1.9877 2.6094 2.6094 3.3720 3.3720 3.3934 3.4723 5.2164 5.2164 8.5500 8.5500 8.7986 8.8635 12.9126 12.9126 13.1280 13.1280 k = 0.3333 0.5774 0.2122 ( 1626 PWs) bands (ev): -12.4365 -12.4365 -3.9182 -3.9182 -0.0218 -0.0218 0.1430 0.1510 0.7193 0.7193 1.9395 1.9957 2.6781 2.6781 3.3666 3.3666 3.4608 3.5373 5.1993 5.1993 8.4558 8.4558 8.6986 8.7622 12.9766 12.9766 13.0592 13.0592 k = 0.3333 0.5774 0.2228 ( 1620 PWs) bands (ev): -12.4330 -12.4330 -3.9638 -3.9638 -0.0473 -0.0473 0.1175 0.1248 0.8087 0.8087 1.9497 2.0026 2.7437 2.7437 3.3604 3.3604 3.5263 3.6008 5.1829 5.1829 8.3668 8.3668 8.6036 8.6662 12.9622 12.9622 13.0689 13.0689 k = 0.3333 0.5774 0.2334 ( 1632 PWs) bands (ev): -12.4297 -12.4297 -4.0055 -4.0055 -0.0707 -0.0707 0.0942 0.1009 0.8931 0.8931 1.9586 2.0085 2.8058 2.8058 3.3531 3.3531 3.5890 3.6617 5.1673 5.1673 8.2835 8.2835 8.5142 8.5760 12.8993 12.8993 13.1273 13.1273 k = 0.3333 0.5774 0.2440 ( 1632 PWs) bands (ev): -12.4266 -12.4266 -4.0431 -4.0431 -0.0920 -0.0920 0.0733 0.0795 0.9717 0.9717 1.9661 2.0136 2.8643 2.8643 3.3447 3.3447 3.6481 3.7195 5.1529 5.1529 8.2066 8.2066 8.4312 8.4925 12.8379 12.8379 13.1847 13.1847 k = 0.3333 0.5774 0.2546 ( 1632 PWs) bands (ev): -12.4238 -12.4238 -4.0766 -4.0766 -0.1109 -0.1109 0.0547 0.0605 1.0436 1.0436 1.9726 2.0179 2.9188 2.9188 3.3350 3.3350 3.7029 3.7731 5.1399 5.1399 8.1367 8.1367 8.3555 8.4163 12.7819 12.7819 13.2373 13.2373 k = 0.3333 0.5774 0.2652 ( 1638 PWs) bands (ev): -12.4213 -12.4213 -4.1058 -4.1058 -0.1273 -0.1273 0.0385 0.0440 1.1079 1.1079 1.9780 2.0215 2.9692 2.9692 3.3239 3.3239 3.7524 3.8217 5.1284 5.1284 8.0745 8.0745 8.2878 8.3483 12.7322 12.7322 13.2842 13.2842 k = 0.3333 0.5774 0.2758 ( 1638 PWs) bands (ev): -12.4192 -12.4192 -4.1307 -4.1307 -0.1413 -0.1413 0.0248 0.0300 1.1639 1.1639 1.9824 2.0244 3.0153 3.0153 3.3113 3.3113 3.7959 3.8646 5.1186 5.1186 8.0206 8.0206 8.2289 8.2892 12.6893 12.6893 13.3248 13.3248 k = 0.3333 0.5774 0.2864 ( 1632 PWs) bands (ev): -12.4174 -12.4174 -4.1512 -4.1512 -0.1528 -0.1528 0.0136 0.0185 1.2110 1.2110 1.9860 2.0268 3.0570 3.0570 3.2972 3.2972 3.8328 3.9009 5.1105 5.1105 7.9755 7.9755 8.1795 8.2397 12.6538 12.6538 13.3588 13.3588 k = 0.3333 0.5774 0.2970 ( 1632 PWs) bands (ev): -12.4160 -12.4160 -4.1671 -4.1671 -0.1618 -0.1618 0.0048 0.0096 1.2482 1.2482 1.9887 2.0285 3.0938 3.0938 3.2819 3.2819 3.8622 3.9299 5.1042 5.1042 7.9398 7.9398 8.1403 8.2004 12.6258 12.6258 13.3856 13.3856 k = 0.3333 0.5774 0.3076 ( 1626 PWs) bands (ev): -12.4150 -12.4150 -4.1785 -4.1785 -0.1682 -0.1682 -0.0015 0.0032 1.2753 1.2753 1.9906 2.0298 3.1250 3.1250 3.2660 3.2660 3.8836 3.9511 5.0998 5.0998 7.9140 7.9140 8.1118 8.1720 12.6057 12.6057 13.4050 13.4050 k = 0.3333 0.5774 0.3182 ( 1626 PWs) bands (ev): -12.4144 -12.4144 -4.1854 -4.1854 -0.1721 -0.1721 -0.0053 -0.0007 1.2917 1.2917 1.9917 2.0305 3.1482 3.1482 3.2521 3.2521 3.8967 3.9640 5.0971 5.0971 7.8983 7.8983 8.0946 8.1547 12.5936 12.5936 13.4168 13.4168 k = 0.3333 0.5774 0.3288 ( 1626 PWs) bands (ev): -12.4141 -12.4141 -4.1877 -4.1877 -0.1734 -0.1734 -0.0065 -0.0020 1.2972 1.2972 1.9921 2.0308 3.1575 3.1575 3.2459 3.2459 3.9010 3.9684 5.0962 5.0962 7.8931 7.8931 8.0888 8.1490 12.5895 12.5895 13.4207 13.4207 Writing output data file AuCN.save init_run : 4.07s CPU 13.63s WALL ( 1 calls) electrons : 189.46s CPU 194.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.63s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 189.45s CPU 193.79s WALL ( 1 calls) v_of_rho : 0.30s CPU 0.98s WALL ( 1 calls) v_h : 0.07s CPU 0.08s WALL ( 1 calls) v_xc : 0.22s CPU 0.59s WALL ( 1 calls) newd : 0.18s CPU 0.36s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 402 calls) cegterg : 151.66s CPU 152.92s WALL ( 626 calls) Called by sum_band: Called by *egterg: h_psi : 75.56s CPU 80.73s WALL ( 10284 calls) s_psi : 5.38s CPU 5.93s WALL ( 10284 calls) g_psi : 0.08s CPU 0.17s WALL ( 9256 calls) cdiaghg : 48.79s CPU 46.80s WALL ( 9658 calls) cegterg:over : 15.12s CPU 13.04s WALL ( 9256 calls) cegterg:upda : 0.55s CPU 1.76s WALL ( 9256 calls) cegterg:last : 0.73s CPU 1.50s WALL ( 2234 calls) Called by h_psi: h_psi:vloc : 63.29s CPU 67.95s WALL ( 10284 calls) h_psi:vnl : 12.25s CPU 12.65s WALL ( 10284 calls) add_vuspsi : 1.96s CPU 4.21s WALL ( 10284 calls) General routines calbec : 10.27s CPU 8.33s WALL ( 10284 calls) fft : 0.38s CPU 1.15s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 59.76s CPU 63.31s WALL ( 766616 calls) interpolate : 0.04s CPU 0.07s WALL ( 4 calls) davcio : 0.01s CPU 0.80s WALL ( 804 calls) Parallel routines fft_scatter : 45.04s CPU 45.35s WALL ( 766639 calls) PWSCF : 3m49.39s CPU 4m57.29s WALL This run was terminated on: 7:36:12 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=