Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:47 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiC.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 11 3 769 299 49 Max 22 12 4 777 314 60 Sum 757 421 121 27859 10997 1919 bravais-lattice index = 14 lattice parameter (alat) = 5.8128 a.u. unit-cell volume = 279.1381 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.812797 celldm(2)= 1.000000 celldm(3)= 1.641092 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 1.641092 ) 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 0.609350 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/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 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8205462 ) 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 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 431 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 2) = ( 0.0084746 0.0048928 -0.0000000), wk = 0.0023202 k( 3) = ( 0.0169491 0.0097856 -0.0000000), wk = 0.0023202 k( 4) = ( 0.0254237 0.0146784 -0.0000000), wk = 0.0023202 k( 5) = ( 0.0338983 0.0195712 -0.0000000), wk = 0.0023202 k( 6) = ( 0.0423729 0.0244640 -0.0000000), wk = 0.0023202 k( 7) = ( 0.0508475 0.0293568 -0.0000000), wk = 0.0023202 k( 8) = ( 0.0593220 0.0342496 -0.0000000), wk = 0.0023202 k( 9) = ( 0.0677966 0.0391424 -0.0000000), wk = 0.0023202 k( 10) = ( 0.0762712 0.0440352 -0.0000000), wk = 0.0023202 k( 11) = ( 0.0847458 0.0489280 -0.0000000), wk = 0.0023202 k( 12) = ( 0.0932203 0.0538208 -0.0000000), wk = 0.0023202 k( 13) = ( 0.1016949 0.0587136 -0.0000000), wk = 0.0023202 k( 14) = ( 0.1101695 0.0636064 -0.0000000), wk = 0.0023202 k( 15) = ( 0.1186441 0.0684992 -0.0000000), wk = 0.0023202 k( 16) = ( 0.1271186 0.0733920 -0.0000000), wk = 0.0023202 k( 17) = ( 0.1355932 0.0782848 -0.0000000), wk = 0.0023202 k( 18) = ( 0.1440678 0.0831776 -0.0000000), wk = 0.0023202 k( 19) = ( 0.1525424 0.0880704 -0.0000000), wk = 0.0023202 k( 20) = ( 0.1610169 0.0929632 -0.0000000), wk = 0.0023202 k( 21) = ( 0.1694915 0.0978560 -0.0000000), wk = 0.0023202 k( 22) = ( 0.1779661 0.1027488 -0.0000000), wk = 0.0023202 k( 23) = ( 0.1864407 0.1076416 -0.0000000), wk = 0.0023202 k( 24) = ( 0.1949153 0.1125344 -0.0000000), wk = 0.0023202 k( 25) = ( 0.2033898 0.1174272 -0.0000000), wk = 0.0023202 k( 26) = ( 0.2118644 0.1223200 -0.0000000), wk = 0.0023202 k( 27) = ( 0.2203390 0.1272128 -0.0000000), wk = 0.0023202 k( 28) = ( 0.2288136 0.1321056 -0.0000000), wk = 0.0023202 k( 29) = ( 0.2372881 0.1369984 -0.0000000), wk = 0.0023202 k( 30) = ( 0.2457627 0.1418912 -0.0000000), wk = 0.0023202 k( 31) = ( 0.2542373 0.1467840 -0.0000000), wk = 0.0023202 k( 32) = ( 0.2627119 0.1516768 -0.0000000), wk = 0.0023202 k( 33) = ( 0.2711864 0.1565696 -0.0000000), wk = 0.0023202 k( 34) = ( 0.2796610 0.1614624 -0.0000000), wk = 0.0023202 k( 35) = ( 0.2881356 0.1663552 -0.0000000), wk = 0.0023202 k( 36) = ( 0.2966102 0.1712480 -0.0000000), wk = 0.0023202 k( 37) = ( 0.3050848 0.1761408 -0.0000000), wk = 0.0023202 k( 38) = ( 0.3135593 0.1810336 -0.0000000), wk = 0.0023202 k( 39) = ( 0.3220339 0.1859264 -0.0000000), wk = 0.0023202 k( 40) = ( 0.3305085 0.1908192 -0.0000000), wk = 0.0023202 k( 41) = ( 0.3389831 0.1957120 -0.0000000), wk = 0.0023202 k( 42) = ( 0.3474576 0.2006048 -0.0000000), wk = 0.0023202 k( 43) = ( 0.3559322 0.2054976 -0.0000000), wk = 0.0023202 k( 44) = ( 0.3644068 0.2103904 -0.0000000), wk = 0.0023202 k( 45) = ( 0.3728814 0.2152832 -0.0000000), wk = 0.0023202 k( 46) = ( 0.3813559 0.2201759 -0.0000000), wk = 0.0023202 k( 47) = ( 0.3898305 0.2250687 -0.0000000), wk = 0.0023202 k( 48) = ( 0.3983051 0.2299615 -0.0000000), wk = 0.0023202 k( 49) = ( 0.4067797 0.2348543 -0.0000000), wk = 0.0023202 k( 50) = ( 0.4152542 0.2397471 -0.0000000), wk = 0.0023202 k( 51) = ( 0.4237288 0.2446399 -0.0000000), wk = 0.0023202 k( 52) = ( 0.4322034 0.2495327 -0.0000000), wk = 0.0023202 k( 53) = ( 0.4406780 0.2544255 -0.0000000), wk = 0.0023202 k( 54) = ( 0.4491525 0.2593183 -0.0000000), wk = 0.0023202 k( 55) = ( 0.4576271 0.2642111 -0.0000000), wk = 0.0023202 k( 56) = ( 0.4661017 0.2691039 -0.0000000), wk = 0.0023202 k( 57) = ( 0.4745763 0.2739967 -0.0000000), wk = 0.0023202 k( 58) = ( 0.4830508 0.2788895 -0.0000000), wk = 0.0023202 k( 59) = ( 0.4915254 0.2837823 -0.0000000), wk = 0.0023202 k( 60) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023202 k( 61) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023202 k( 62) = ( 0.4952381 0.2969230 -0.0000000), wk = 0.0023202 k( 63) = ( 0.4904762 0.3051709 -0.0000000), wk = 0.0023202 k( 64) = ( 0.4857143 0.3134187 -0.0000000), wk = 0.0023202 k( 65) = ( 0.4809524 0.3216666 -0.0000000), wk = 0.0023202 k( 66) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0023202 k( 67) = ( 0.4714286 0.3381623 -0.0000000), wk = 0.0023202 k( 68) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0023202 k( 69) = ( 0.4619048 0.3546580 -0.0000000), wk = 0.0023202 k( 70) = ( 0.4571429 0.3629059 -0.0000000), wk = 0.0023202 k( 71) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0023202 k( 72) = ( 0.4476191 0.3794016 -0.0000000), wk = 0.0023202 k( 73) = ( 0.4428571 0.3876495 -0.0000000), wk = 0.0023202 k( 74) = ( 0.4380952 0.3958973 -0.0000000), wk = 0.0023202 k( 75) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0023202 k( 76) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0023202 k( 77) = ( 0.4238095 0.4206409 -0.0000000), wk = 0.0023202 k( 78) = ( 0.4190476 0.4288888 -0.0000000), wk = 0.0023202 k( 79) = ( 0.4142857 0.4371366 -0.0000000), wk = 0.0023202 k( 80) = ( 0.4095238 0.4453845 -0.0000000), wk = 0.0023202 k( 81) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0023202 k( 82) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0023202 k( 83) = ( 0.3952381 0.4701281 -0.0000000), wk = 0.0023202 k( 84) = ( 0.3904762 0.4783759 -0.0000000), wk = 0.0023202 k( 85) = ( 0.3857143 0.4866238 -0.0000000), wk = 0.0023202 k( 86) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0023202 k( 87) = ( 0.3761905 0.5031195 -0.0000000), wk = 0.0023202 k( 88) = ( 0.3714286 0.5113674 -0.0000000), wk = 0.0023202 k( 89) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0023202 k( 90) = ( 0.3619048 0.5278631 -0.0000000), wk = 0.0023202 k( 91) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0023202 k( 92) = ( 0.3523810 0.5443588 -0.0000000), wk = 0.0023202 k( 93) = ( 0.3476190 0.5526067 -0.0000000), wk = 0.0023202 k( 94) = ( 0.3428571 0.5608545 -0.0000000), wk = 0.0023202 k( 95) = ( 0.3380952 0.5691024 -0.0000000), wk = 0.0023202 k( 96) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023202 k( 97) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023202 k( 98) = ( 0.3285024 0.5689829 -0.0000000), wk = 0.0023202 k( 99) = ( 0.3236715 0.5606155 -0.0000000), wk = 0.0023202 k( 100) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0023202 k( 101) = ( 0.3140097 0.5438807 -0.0000000), wk = 0.0023202 k( 102) = ( 0.3091787 0.5355133 -0.0000000), wk = 0.0023202 k( 103) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0023202 k( 104) = ( 0.2995169 0.5187785 -0.0000000), wk = 0.0023202 k( 105) = ( 0.2946860 0.5104111 -0.0000000), wk = 0.0023202 k( 106) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0023202 k( 107) = ( 0.2850241 0.4936763 -0.0000000), wk = 0.0023202 k( 108) = ( 0.2801932 0.4853089 -0.0000000), wk = 0.0023202 k( 109) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0023202 k( 110) = ( 0.2705314 0.4685741 -0.0000000), wk = 0.0023202 k( 111) = ( 0.2657005 0.4602067 -0.0000000), wk = 0.0023202 k( 112) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0023202 k( 113) = ( 0.2560386 0.4434720 -0.0000000), wk = 0.0023202 k( 114) = ( 0.2512077 0.4351046 -0.0000000), wk = 0.0023202 k( 115) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0023202 k( 116) = ( 0.2415459 0.4183698 -0.0000000), wk = 0.0023202 k( 117) = ( 0.2367150 0.4100024 -0.0000000), wk = 0.0023202 k( 118) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0023202 k( 119) = ( 0.2270531 0.3932676 -0.0000000), wk = 0.0023202 k( 120) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0023202 k( 121) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0023202 k( 122) = ( 0.2125604 0.3681654 -0.0000000), wk = 0.0023202 k( 123) = ( 0.2077295 0.3597980 -0.0000000), wk = 0.0023202 k( 124) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0023202 k( 125) = ( 0.1980676 0.3430632 -0.0000000), wk = 0.0023202 k( 126) = ( 0.1932367 0.3346958 -0.0000000), wk = 0.0023202 k( 127) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0023202 k( 128) = ( 0.1835749 0.3179610 -0.0000000), wk = 0.0023202 k( 129) = ( 0.1787440 0.3095936 -0.0000000), wk = 0.0023202 k( 130) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0023202 k( 131) = ( 0.1690821 0.2928588 -0.0000000), wk = 0.0023202 k( 132) = ( 0.1642512 0.2844914 -0.0000000), wk = 0.0023202 k( 133) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0023202 k( 134) = ( 0.1545894 0.2677566 -0.0000000), wk = 0.0023202 k( 135) = ( 0.1497584 0.2593892 -0.0000000), wk = 0.0023202 k( 136) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0023202 k( 137) = ( 0.1400966 0.2426545 -0.0000000), wk = 0.0023202 k( 138) = ( 0.1352657 0.2342871 -0.0000000), wk = 0.0023202 k( 139) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0023202 k( 140) = ( 0.1256039 0.2175523 -0.0000000), wk = 0.0023202 k( 141) = ( 0.1207730 0.2091849 -0.0000000), wk = 0.0023202 k( 142) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0023202 k( 143) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0023202 k( 144) = ( 0.1062802 0.1840827 -0.0000000), wk = 0.0023202 k( 145) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0023202 k( 146) = ( 0.0966184 0.1673479 -0.0000000), wk = 0.0023202 k( 147) = ( 0.0917874 0.1589805 -0.0000000), wk = 0.0023202 k( 148) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0023202 k( 149) = ( 0.0821256 0.1422457 -0.0000000), wk = 0.0023202 k( 150) = ( 0.0772947 0.1338783 -0.0000000), wk = 0.0023202 k( 151) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0023202 k( 152) = ( 0.0676328 0.1171435 -0.0000000), wk = 0.0023202 k( 153) = ( 0.0628019 0.1087761 -0.0000000), wk = 0.0023202 k( 154) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0023202 k( 155) = ( 0.0531401 0.0920414 -0.0000000), wk = 0.0023202 k( 156) = ( 0.0483092 0.0836740 -0.0000000), wk = 0.0023202 k( 157) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0023202 k( 158) = ( 0.0386473 0.0669392 -0.0000000), wk = 0.0023202 k( 159) = ( 0.0338164 0.0585718 -0.0000000), wk = 0.0023202 k( 160) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0023202 k( 161) = ( 0.0241546 0.0418370 -0.0000000), wk = 0.0023202 k( 162) = ( 0.0193237 0.0334696 -0.0000000), wk = 0.0023202 k( 163) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0023202 k( 164) = ( 0.0096618 0.0167348 -0.0000000), wk = 0.0023202 k( 165) = ( 0.0048309 0.0083674 -0.0000000), wk = 0.0023202 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 168) = ( 0.0000000 0.0000000 0.0095211), wk = 0.0023202 k( 169) = ( 0.0000000 0.0000000 0.0190422), wk = 0.0023202 k( 170) = ( 0.0000000 0.0000000 0.0285633), wk = 0.0023202 k( 171) = ( 0.0000000 0.0000000 0.0380844), wk = 0.0023202 k( 172) = ( 0.0000000 0.0000000 0.0476055), wk = 0.0023202 k( 173) = ( 0.0000000 0.0000000 0.0571266), wk = 0.0023202 k( 174) = ( 0.0000000 0.0000000 0.0666477), wk = 0.0023202 k( 175) = ( 0.0000000 0.0000000 0.0761688), wk = 0.0023202 k( 176) = ( 0.0000000 0.0000000 0.0856899), wk = 0.0023202 k( 177) = ( 0.0000000 0.0000000 0.0952110), wk = 0.0023202 k( 178) = ( 0.0000000 0.0000000 0.1047321), wk = 0.0023202 k( 179) = ( 0.0000000 0.0000000 0.1142532), wk = 0.0023202 k( 180) = ( 0.0000000 0.0000000 0.1237743), wk = 0.0023202 k( 181) = ( 0.0000000 0.0000000 0.1332954), wk = 0.0023202 k( 182) = ( 0.0000000 0.0000000 0.1428165), wk = 0.0023202 k( 183) = ( 0.0000000 0.0000000 0.1523376), wk = 0.0023202 k( 184) = ( 0.0000000 0.0000000 0.1618587), wk = 0.0023202 k( 185) = ( 0.0000000 0.0000000 0.1713798), wk = 0.0023202 k( 186) = ( 0.0000000 0.0000000 0.1809009), wk = 0.0023202 k( 187) = ( 0.0000000 0.0000000 0.1904219), wk = 0.0023202 k( 188) = ( 0.0000000 0.0000000 0.1999430), wk = 0.0023202 k( 189) = ( 0.0000000 0.0000000 0.2094641), wk = 0.0023202 k( 190) = ( 0.0000000 0.0000000 0.2189852), wk = 0.0023202 k( 191) = ( 0.0000000 0.0000000 0.2285063), wk = 0.0023202 k( 192) = ( 0.0000000 0.0000000 0.2380274), wk = 0.0023202 k( 193) = ( 0.0000000 0.0000000 0.2475485), wk = 0.0023202 k( 194) = ( 0.0000000 0.0000000 0.2570696), wk = 0.0023202 k( 195) = ( 0.0000000 0.0000000 0.2665907), wk = 0.0023202 k( 196) = ( 0.0000000 0.0000000 0.2761118), wk = 0.0023202 k( 197) = ( 0.0000000 0.0000000 0.2856329), wk = 0.0023202 k( 198) = ( 0.0000000 0.0000000 0.2951540), wk = 0.0023202 k( 199) = ( 0.0000000 0.0000000 0.3046751), wk = 0.0023202 k( 200) = ( 0.0000000 0.0000000 0.3046751), wk = 0.0023202 k( 201) = ( 0.0084746 0.0048928 0.3046751), wk = 0.0023202 k( 202) = ( 0.0169491 0.0097856 0.3046751), wk = 0.0023202 k( 203) = ( 0.0254237 0.0146784 0.3046751), wk = 0.0023202 k( 204) = ( 0.0338983 0.0195712 0.3046751), wk = 0.0023202 k( 205) = ( 0.0423729 0.0244640 0.3046751), wk = 0.0023202 k( 206) = ( 0.0508475 0.0293568 0.3046751), wk = 0.0023202 k( 207) = ( 0.0593220 0.0342496 0.3046751), wk = 0.0023202 k( 208) = ( 0.0677966 0.0391424 0.3046751), wk = 0.0023202 k( 209) = ( 0.0762712 0.0440352 0.3046751), wk = 0.0023202 k( 210) = ( 0.0847458 0.0489280 0.3046751), wk = 0.0023202 k( 211) = ( 0.0932203 0.0538208 0.3046751), wk = 0.0023202 k( 212) = ( 0.1016949 0.0587136 0.3046751), wk = 0.0023202 k( 213) = ( 0.1101695 0.0636064 0.3046751), wk = 0.0023202 k( 214) = ( 0.1186441 0.0684992 0.3046751), wk = 0.0023202 k( 215) = ( 0.1271186 0.0733920 0.3046751), wk = 0.0023202 k( 216) = ( 0.1355932 0.0782848 0.3046751), wk = 0.0023202 k( 217) = ( 0.1440678 0.0831776 0.3046751), wk = 0.0023202 k( 218) = ( 0.1525424 0.0880704 0.3046751), wk = 0.0023202 k( 219) = ( 0.1610169 0.0929632 0.3046751), wk = 0.0023202 k( 220) = ( 0.1694915 0.0978560 0.3046751), wk = 0.0023202 k( 221) = ( 0.1779661 0.1027488 0.3046751), wk = 0.0023202 k( 222) = ( 0.1864407 0.1076416 0.3046751), wk = 0.0023202 k( 223) = ( 0.1949153 0.1125344 0.3046751), wk = 0.0023202 k( 224) = ( 0.2033898 0.1174272 0.3046751), wk = 0.0023202 k( 225) = ( 0.2118644 0.1223200 0.3046751), wk = 0.0023202 k( 226) = ( 0.2203390 0.1272128 0.3046751), wk = 0.0023202 k( 227) = ( 0.2288136 0.1321056 0.3046751), wk = 0.0023202 k( 228) = ( 0.2372881 0.1369984 0.3046751), wk = 0.0023202 k( 229) = ( 0.2457627 0.1418912 0.3046751), wk = 0.0023202 k( 230) = ( 0.2542373 0.1467840 0.3046751), wk = 0.0023202 k( 231) = ( 0.2627119 0.1516768 0.3046751), wk = 0.0023202 k( 232) = ( 0.2711864 0.1565696 0.3046751), wk = 0.0023202 k( 233) = ( 0.2796610 0.1614624 0.3046751), wk = 0.0023202 k( 234) = ( 0.2881356 0.1663552 0.3046751), wk = 0.0023202 k( 235) = ( 0.2966102 0.1712480 0.3046751), wk = 0.0023202 k( 236) = ( 0.3050848 0.1761408 0.3046751), wk = 0.0023202 k( 237) = ( 0.3135593 0.1810336 0.3046751), wk = 0.0023202 k( 238) = ( 0.3220339 0.1859264 0.3046751), wk = 0.0023202 k( 239) = ( 0.3305085 0.1908192 0.3046751), wk = 0.0023202 k( 240) = ( 0.3389831 0.1957120 0.3046751), wk = 0.0023202 k( 241) = ( 0.3474576 0.2006048 0.3046751), wk = 0.0023202 k( 242) = ( 0.3559322 0.2054976 0.3046751), wk = 0.0023202 k( 243) = ( 0.3644068 0.2103904 0.3046751), wk = 0.0023202 k( 244) = ( 0.3728814 0.2152832 0.3046751), wk = 0.0023202 k( 245) = ( 0.3813559 0.2201759 0.3046751), wk = 0.0023202 k( 246) = ( 0.3898305 0.2250687 0.3046751), wk = 0.0023202 k( 247) = ( 0.3983051 0.2299615 0.3046751), wk = 0.0023202 k( 248) = ( 0.4067797 0.2348543 0.3046751), wk = 0.0023202 k( 249) = ( 0.4152542 0.2397471 0.3046751), wk = 0.0023202 k( 250) = ( 0.4237288 0.2446399 0.3046751), wk = 0.0023202 k( 251) = ( 0.4322034 0.2495327 0.3046751), wk = 0.0023202 k( 252) = ( 0.4406780 0.2544255 0.3046751), wk = 0.0023202 k( 253) = ( 0.4491525 0.2593183 0.3046751), wk = 0.0023202 k( 254) = ( 0.4576271 0.2642111 0.3046751), wk = 0.0023202 k( 255) = ( 0.4661017 0.2691039 0.3046751), wk = 0.0023202 k( 256) = ( 0.4745763 0.2739967 0.3046751), wk = 0.0023202 k( 257) = ( 0.4830508 0.2788895 0.3046751), wk = 0.0023202 k( 258) = ( 0.4915254 0.2837823 0.3046751), wk = 0.0023202 k( 259) = ( 0.5000000 0.2886751 0.3046751), wk = 0.0023202 k( 260) = ( 0.5000000 0.2886751 0.3046751), wk = 0.0023202 k( 261) = ( 0.4952381 0.2969230 0.3046751), wk = 0.0023202 k( 262) = ( 0.4904762 0.3051709 0.3046751), wk = 0.0023202 k( 263) = ( 0.4857143 0.3134187 0.3046751), wk = 0.0023202 k( 264) = ( 0.4809524 0.3216666 0.3046751), wk = 0.0023202 k( 265) = ( 0.4761905 0.3299144 0.3046751), wk = 0.0023202 k( 266) = ( 0.4714286 0.3381623 0.3046751), wk = 0.0023202 k( 267) = ( 0.4666667 0.3464102 0.3046751), wk = 0.0023202 k( 268) = ( 0.4619048 0.3546580 0.3046751), wk = 0.0023202 k( 269) = ( 0.4571429 0.3629059 0.3046751), wk = 0.0023202 k( 270) = ( 0.4523810 0.3711537 0.3046751), wk = 0.0023202 k( 271) = ( 0.4476191 0.3794016 0.3046751), wk = 0.0023202 k( 272) = ( 0.4428571 0.3876495 0.3046751), wk = 0.0023202 k( 273) = ( 0.4380952 0.3958973 0.3046751), wk = 0.0023202 k( 274) = ( 0.4333333 0.4041452 0.3046751), wk = 0.0023202 k( 275) = ( 0.4285714 0.4123930 0.3046751), wk = 0.0023202 k( 276) = ( 0.4238095 0.4206409 0.3046751), wk = 0.0023202 k( 277) = ( 0.4190476 0.4288888 0.3046751), wk = 0.0023202 k( 278) = ( 0.4142857 0.4371366 0.3046751), wk = 0.0023202 k( 279) = ( 0.4095238 0.4453845 0.3046751), wk = 0.0023202 k( 280) = ( 0.4047619 0.4536324 0.3046751), wk = 0.0023202 k( 281) = ( 0.4000000 0.4618802 0.3046751), wk = 0.0023202 k( 282) = ( 0.3952381 0.4701281 0.3046751), wk = 0.0023202 k( 283) = ( 0.3904762 0.4783759 0.3046751), wk = 0.0023202 k( 284) = ( 0.3857143 0.4866238 0.3046751), wk = 0.0023202 k( 285) = ( 0.3809524 0.4948717 0.3046751), wk = 0.0023202 k( 286) = ( 0.3761905 0.5031195 0.3046751), wk = 0.0023202 k( 287) = ( 0.3714286 0.5113674 0.3046751), wk = 0.0023202 k( 288) = ( 0.3666667 0.5196152 0.3046751), wk = 0.0023202 k( 289) = ( 0.3619048 0.5278631 0.3046751), wk = 0.0023202 k( 290) = ( 0.3571429 0.5361110 0.3046751), wk = 0.0023202 k( 291) = ( 0.3523810 0.5443588 0.3046751), wk = 0.0023202 k( 292) = ( 0.3476190 0.5526067 0.3046751), wk = 0.0023202 k( 293) = ( 0.3428571 0.5608545 0.3046751), wk = 0.0023202 k( 294) = ( 0.3380952 0.5691024 0.3046751), wk = 0.0023202 k( 295) = ( 0.3333333 0.5773503 0.3046751), wk = 0.0023202 k( 296) = ( 0.3333333 0.5773503 0.3046751), wk = 0.0023202 k( 297) = ( 0.3285024 0.5689829 0.3046751), wk = 0.0023202 k( 298) = ( 0.3236715 0.5606155 0.3046751), wk = 0.0023202 k( 299) = ( 0.3188406 0.5522481 0.3046751), wk = 0.0023202 k( 300) = ( 0.3140097 0.5438807 0.3046751), wk = 0.0023202 k( 301) = ( 0.3091787 0.5355133 0.3046751), wk = 0.0023202 k( 302) = ( 0.3043478 0.5271459 0.3046751), wk = 0.0023202 k( 303) = ( 0.2995169 0.5187785 0.3046751), wk = 0.0023202 k( 304) = ( 0.2946860 0.5104111 0.3046751), wk = 0.0023202 k( 305) = ( 0.2898551 0.5020437 0.3046751), wk = 0.0023202 k( 306) = ( 0.2850241 0.4936763 0.3046751), wk = 0.0023202 k( 307) = ( 0.2801932 0.4853089 0.3046751), wk = 0.0023202 k( 308) = ( 0.2753623 0.4769415 0.3046751), wk = 0.0023202 k( 309) = ( 0.2705314 0.4685741 0.3046751), wk = 0.0023202 k( 310) = ( 0.2657005 0.4602067 0.3046751), wk = 0.0023202 k( 311) = ( 0.2608696 0.4518393 0.3046751), wk = 0.0023202 k( 312) = ( 0.2560386 0.4434720 0.3046751), wk = 0.0023202 k( 313) = ( 0.2512077 0.4351046 0.3046751), wk = 0.0023202 k( 314) = ( 0.2463768 0.4267372 0.3046751), wk = 0.0023202 k( 315) = ( 0.2415459 0.4183698 0.3046751), wk = 0.0023202 k( 316) = ( 0.2367150 0.4100024 0.3046751), wk = 0.0023202 k( 317) = ( 0.2318841 0.4016350 0.3046751), wk = 0.0023202 k( 318) = ( 0.2270531 0.3932676 0.3046751), wk = 0.0023202 k( 319) = ( 0.2222222 0.3849002 0.3046751), wk = 0.0023202 k( 320) = ( 0.2173913 0.3765328 0.3046751), wk = 0.0023202 k( 321) = ( 0.2125604 0.3681654 0.3046751), wk = 0.0023202 k( 322) = ( 0.2077295 0.3597980 0.3046751), wk = 0.0023202 k( 323) = ( 0.2028986 0.3514306 0.3046751), wk = 0.0023202 k( 324) = ( 0.1980676 0.3430632 0.3046751), wk = 0.0023202 k( 325) = ( 0.1932367 0.3346958 0.3046751), wk = 0.0023202 k( 326) = ( 0.1884058 0.3263284 0.3046751), wk = 0.0023202 k( 327) = ( 0.1835749 0.3179610 0.3046751), wk = 0.0023202 k( 328) = ( 0.1787440 0.3095936 0.3046751), wk = 0.0023202 k( 329) = ( 0.1739130 0.3012262 0.3046751), wk = 0.0023202 k( 330) = ( 0.1690821 0.2928588 0.3046751), wk = 0.0023202 k( 331) = ( 0.1642512 0.2844914 0.3046751), wk = 0.0023202 k( 332) = ( 0.1594203 0.2761240 0.3046751), wk = 0.0023202 k( 333) = ( 0.1545894 0.2677566 0.3046751), wk = 0.0023202 k( 334) = ( 0.1497584 0.2593892 0.3046751), wk = 0.0023202 k( 335) = ( 0.1449275 0.2510219 0.3046751), wk = 0.0023202 k( 336) = ( 0.1400966 0.2426545 0.3046751), wk = 0.0023202 k( 337) = ( 0.1352657 0.2342871 0.3046751), wk = 0.0023202 k( 338) = ( 0.1304348 0.2259197 0.3046751), wk = 0.0023202 k( 339) = ( 0.1256039 0.2175523 0.3046751), wk = 0.0023202 k( 340) = ( 0.1207730 0.2091849 0.3046751), wk = 0.0023202 k( 341) = ( 0.1159420 0.2008175 0.3046751), wk = 0.0023202 k( 342) = ( 0.1111111 0.1924501 0.3046751), wk = 0.0023202 k( 343) = ( 0.1062802 0.1840827 0.3046751), wk = 0.0023202 k( 344) = ( 0.1014493 0.1757153 0.3046751), wk = 0.0023202 k( 345) = ( 0.0966184 0.1673479 0.3046751), wk = 0.0023202 k( 346) = ( 0.0917874 0.1589805 0.3046751), wk = 0.0023202 k( 347) = ( 0.0869565 0.1506131 0.3046751), wk = 0.0023202 k( 348) = ( 0.0821256 0.1422457 0.3046751), wk = 0.0023202 k( 349) = ( 0.0772947 0.1338783 0.3046751), wk = 0.0023202 k( 350) = ( 0.0724638 0.1255109 0.3046751), wk = 0.0023202 k( 351) = ( 0.0676328 0.1171435 0.3046751), wk = 0.0023202 k( 352) = ( 0.0628019 0.1087761 0.3046751), wk = 0.0023202 k( 353) = ( 0.0579710 0.1004087 0.3046751), wk = 0.0023202 k( 354) = ( 0.0531401 0.0920414 0.3046751), wk = 0.0023202 k( 355) = ( 0.0483092 0.0836740 0.3046751), wk = 0.0023202 k( 356) = ( 0.0434783 0.0753066 0.3046751), wk = 0.0023202 k( 357) = ( 0.0386473 0.0669392 0.3046751), wk = 0.0023202 k( 358) = ( 0.0338164 0.0585718 0.3046751), wk = 0.0023202 k( 359) = ( 0.0289855 0.0502044 0.3046751), wk = 0.0023202 k( 360) = ( 0.0241546 0.0418370 0.3046751), wk = 0.0023202 k( 361) = ( 0.0193237 0.0334696 0.3046751), wk = 0.0023202 k( 362) = ( 0.0144928 0.0251022 0.3046751), wk = 0.0023202 k( 363) = ( 0.0096618 0.0167348 0.3046751), wk = 0.0023202 k( 364) = ( 0.0048309 0.0083674 0.3046751), wk = 0.0023202 k( 365) = ( 0.0000000 0.0000000 0.3046751), wk = 0.0023202 k( 366) = ( 0.5000000 0.2886751 0.3046751), wk = 0.0023202 k( 367) = ( 0.5000000 0.2886751 0.2951540), wk = 0.0023202 k( 368) = ( 0.5000000 0.2886751 0.2856329), wk = 0.0023202 k( 369) = ( 0.5000000 0.2886751 0.2761118), wk = 0.0023202 k( 370) = ( 0.5000000 0.2886751 0.2665907), wk = 0.0023202 k( 371) = ( 0.5000000 0.2886751 0.2570696), wk = 0.0023202 k( 372) = ( 0.5000000 0.2886751 0.2475485), wk = 0.0023202 k( 373) = ( 0.5000000 0.2886751 0.2380274), wk = 0.0023202 k( 374) = ( 0.5000000 0.2886751 0.2285063), wk = 0.0023202 k( 375) = ( 0.5000000 0.2886751 0.2189852), wk = 0.0023202 k( 376) = ( 0.5000000 0.2886751 0.2094641), wk = 0.0023202 k( 377) = ( 0.5000000 0.2886751 0.1999430), wk = 0.0023202 k( 378) = ( 0.5000000 0.2886751 0.1904219), wk = 0.0023202 k( 379) = ( 0.5000000 0.2886751 0.1809009), wk = 0.0023202 k( 380) = ( 0.5000000 0.2886751 0.1713798), wk = 0.0023202 k( 381) = ( 0.5000000 0.2886751 0.1618587), wk = 0.0023202 k( 382) = ( 0.5000000 0.2886751 0.1523376), wk = 0.0023202 k( 383) = ( 0.5000000 0.2886751 0.1428165), wk = 0.0023202 k( 384) = ( 0.5000000 0.2886751 0.1332954), wk = 0.0023202 k( 385) = ( 0.5000000 0.2886751 0.1237743), wk = 0.0023202 k( 386) = ( 0.5000000 0.2886751 0.1142532), wk = 0.0023202 k( 387) = ( 0.5000000 0.2886751 0.1047321), wk = 0.0023202 k( 388) = ( 0.5000000 0.2886751 0.0952110), wk = 0.0023202 k( 389) = ( 0.5000000 0.2886751 0.0856899), wk = 0.0023202 k( 390) = ( 0.5000000 0.2886751 0.0761688), wk = 0.0023202 k( 391) = ( 0.5000000 0.2886751 0.0666477), wk = 0.0023202 k( 392) = ( 0.5000000 0.2886751 0.0571266), wk = 0.0023202 k( 393) = ( 0.5000000 0.2886751 0.0476055), wk = 0.0023202 k( 394) = ( 0.5000000 0.2886751 0.0380844), wk = 0.0023202 k( 395) = ( 0.5000000 0.2886751 0.0285633), wk = 0.0023202 k( 396) = ( 0.5000000 0.2886751 0.0190422), wk = 0.0023202 k( 397) = ( 0.5000000 0.2886751 0.0095211), wk = 0.0023202 k( 398) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023202 k( 399) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023202 k( 400) = ( 0.3333333 0.5773503 0.0095211), wk = 0.0023202 k( 401) = ( 0.3333333 0.5773503 0.0190422), wk = 0.0023202 k( 402) = ( 0.3333333 0.5773503 0.0285633), wk = 0.0023202 k( 403) = ( 0.3333333 0.5773503 0.0380844), wk = 0.0023202 k( 404) = ( 0.3333333 0.5773503 0.0476055), wk = 0.0023202 k( 405) = ( 0.3333333 0.5773503 0.0571266), wk = 0.0023202 k( 406) = ( 0.3333333 0.5773503 0.0666477), wk = 0.0023202 k( 407) = ( 0.3333333 0.5773503 0.0761688), wk = 0.0023202 k( 408) = ( 0.3333333 0.5773503 0.0856899), wk = 0.0023202 k( 409) = ( 0.3333333 0.5773503 0.0952110), wk = 0.0023202 k( 410) = ( 0.3333333 0.5773503 0.1047321), wk = 0.0023202 k( 411) = ( 0.3333333 0.5773503 0.1142532), wk = 0.0023202 k( 412) = ( 0.3333333 0.5773503 0.1237743), wk = 0.0023202 k( 413) = ( 0.3333333 0.5773503 0.1332954), wk = 0.0023202 k( 414) = ( 0.3333333 0.5773503 0.1428165), wk = 0.0023202 k( 415) = ( 0.3333333 0.5773503 0.1523376), wk = 0.0023202 k( 416) = ( 0.3333333 0.5773503 0.1618587), wk = 0.0023202 k( 417) = ( 0.3333333 0.5773503 0.1713798), wk = 0.0023202 k( 418) = ( 0.3333333 0.5773503 0.1809009), wk = 0.0023202 k( 419) = ( 0.3333333 0.5773503 0.1904219), wk = 0.0023202 k( 420) = ( 0.3333333 0.5773503 0.1999430), wk = 0.0023202 k( 421) = ( 0.3333333 0.5773503 0.2094641), wk = 0.0023202 k( 422) = ( 0.3333333 0.5773503 0.2189852), wk = 0.0023202 k( 423) = ( 0.3333333 0.5773503 0.2285063), wk = 0.0023202 k( 424) = ( 0.3333333 0.5773503 0.2380274), wk = 0.0023202 k( 425) = ( 0.3333333 0.5773503 0.2475485), wk = 0.0023202 k( 426) = ( 0.3333333 0.5773503 0.2570696), wk = 0.0023202 k( 427) = ( 0.3333333 0.5773503 0.2665907), wk = 0.0023202 k( 428) = ( 0.3333333 0.5773503 0.2761118), wk = 0.0023202 k( 429) = ( 0.3333333 0.5773503 0.2856329), wk = 0.0023202 k( 430) = ( 0.3333333 0.5773503 0.2951540), wk = 0.0023202 k( 431) = ( 0.3333333 0.5773503 0.3046751), wk = 0.0023202 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 2) = ( 0.0084746 0.0000000 0.0000000), wk = 0.0023202 k( 3) = ( 0.0169491 0.0000000 0.0000000), wk = 0.0023202 k( 4) = ( 0.0254237 0.0000000 0.0000000), wk = 0.0023202 k( 5) = ( 0.0338983 0.0000000 0.0000000), wk = 0.0023202 k( 6) = ( 0.0423729 0.0000000 0.0000000), wk = 0.0023202 k( 7) = ( 0.0508475 0.0000000 0.0000000), wk = 0.0023202 k( 8) = ( 0.0593220 0.0000000 0.0000000), wk = 0.0023202 k( 9) = ( 0.0677966 0.0000000 0.0000000), wk = 0.0023202 k( 10) = ( 0.0762712 0.0000000 0.0000000), wk = 0.0023202 k( 11) = ( 0.0847458 0.0000000 0.0000000), wk = 0.0023202 k( 12) = ( 0.0932203 0.0000000 0.0000000), wk = 0.0023202 k( 13) = ( 0.1016949 0.0000000 0.0000000), wk = 0.0023202 k( 14) = ( 0.1101695 0.0000000 0.0000000), wk = 0.0023202 k( 15) = ( 0.1186441 0.0000000 0.0000000), wk = 0.0023202 k( 16) = ( 0.1271186 -0.0000000 0.0000000), wk = 0.0023202 k( 17) = ( 0.1355932 0.0000000 0.0000000), wk = 0.0023202 k( 18) = ( 0.1440678 0.0000000 0.0000000), wk = 0.0023202 k( 19) = ( 0.1525424 0.0000000 0.0000000), wk = 0.0023202 k( 20) = ( 0.1610169 0.0000000 0.0000000), wk = 0.0023202 k( 21) = ( 0.1694915 -0.0000000 0.0000000), wk = 0.0023202 k( 22) = ( 0.1779661 0.0000000 0.0000000), wk = 0.0023202 k( 23) = ( 0.1864407 0.0000000 0.0000000), wk = 0.0023202 k( 24) = ( 0.1949153 0.0000000 0.0000000), wk = 0.0023202 k( 25) = ( 0.2033898 0.0000000 -0.0000000), wk = 0.0023202 k( 26) = ( 0.2118644 0.0000000 0.0000000), wk = 0.0023202 k( 27) = ( 0.2203390 0.0000000 0.0000000), wk = 0.0023202 k( 28) = ( 0.2288136 0.0000000 0.0000000), wk = 0.0023202 k( 29) = ( 0.2372881 0.0000000 0.0000000), wk = 0.0023202 k( 30) = ( 0.2457627 0.0000000 0.0000000), wk = 0.0023202 k( 31) = ( 0.2542373 0.0000000 0.0000000), wk = 0.0023202 k( 32) = ( 0.2627119 0.0000000 0.0000000), wk = 0.0023202 k( 33) = ( 0.2711864 0.0000000 0.0000000), wk = 0.0023202 k( 34) = ( 0.2796610 0.0000000 0.0000000), wk = 0.0023202 k( 35) = ( 0.2881356 0.0000000 0.0000000), wk = 0.0023202 k( 36) = ( 0.2966102 0.0000000 0.0000000), wk = 0.0023202 k( 37) = ( 0.3050848 0.0000000 0.0000000), wk = 0.0023202 k( 38) = ( 0.3135593 0.0000000 0.0000000), wk = 0.0023202 k( 39) = ( 0.3220339 0.0000000 0.0000000), wk = 0.0023202 k( 40) = ( 0.3305085 0.0000000 -0.0000000), wk = 0.0023202 k( 41) = ( 0.3389831 0.0000000 0.0000000), wk = 0.0023202 k( 42) = ( 0.3474576 0.0000000 0.0000000), wk = 0.0023202 k( 43) = ( 0.3559322 0.0000000 0.0000000), wk = 0.0023202 k( 44) = ( 0.3644068 0.0000000 0.0000000), wk = 0.0023202 k( 45) = ( 0.3728814 0.0000000 0.0000000), wk = 0.0023202 k( 46) = ( 0.3813559 0.0000000 0.0000000), wk = 0.0023202 k( 47) = ( 0.3898305 0.0000000 0.0000000), wk = 0.0023202 k( 48) = ( 0.3983051 0.0000000 0.0000000), wk = 0.0023202 k( 49) = ( 0.4067797 0.0000000 -0.0000000), wk = 0.0023202 k( 50) = ( 0.4152542 0.0000000 -0.0000000), wk = 0.0023202 k( 51) = ( 0.4237288 0.0000000 0.0000000), wk = 0.0023202 k( 52) = ( 0.4322034 0.0000000 0.0000000), wk = 0.0023202 k( 53) = ( 0.4406780 0.0000000 0.0000000), wk = 0.0023202 k( 54) = ( 0.4491525 0.0000000 0.0000000), wk = 0.0023202 k( 55) = ( 0.4576271 0.0000000 0.0000000), wk = 0.0023202 k( 56) = ( 0.4661017 0.0000000 -0.0000000), wk = 0.0023202 k( 57) = ( 0.4745763 0.0000000 0.0000000), wk = 0.0023202 k( 58) = ( 0.4830508 0.0000000 0.0000000), wk = 0.0023202 k( 59) = ( 0.4915254 0.0000000 0.0000000), wk = 0.0023202 k( 60) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023202 k( 61) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023202 k( 62) = ( 0.4952381 0.0095238 0.0000000), wk = 0.0023202 k( 63) = ( 0.4904762 0.0190476 0.0000000), wk = 0.0023202 k( 64) = ( 0.4857143 0.0285714 0.0000000), wk = 0.0023202 k( 65) = ( 0.4809524 0.0380952 0.0000000), wk = 0.0023202 k( 66) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0023202 k( 67) = ( 0.4714286 0.0571429 0.0000000), wk = 0.0023202 k( 68) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0023202 k( 69) = ( 0.4619048 0.0761905 0.0000000), wk = 0.0023202 k( 70) = ( 0.4571429 0.0857143 0.0000000), wk = 0.0023202 k( 71) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0023202 k( 72) = ( 0.4476191 0.1047619 0.0000000), wk = 0.0023202 k( 73) = ( 0.4428571 0.1142857 -0.0000000), wk = 0.0023202 k( 74) = ( 0.4380952 0.1238095 0.0000000), wk = 0.0023202 k( 75) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0023202 k( 76) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0023202 k( 77) = ( 0.4238095 0.1523810 -0.0000000), wk = 0.0023202 k( 78) = ( 0.4190476 0.1619048 0.0000000), wk = 0.0023202 k( 79) = ( 0.4142857 0.1714286 0.0000000), wk = 0.0023202 k( 80) = ( 0.4095238 0.1809524 0.0000000), wk = 0.0023202 k( 81) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0023202 k( 82) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0023202 k( 83) = ( 0.3952381 0.2095238 0.0000000), wk = 0.0023202 k( 84) = ( 0.3904762 0.2190476 -0.0000000), wk = 0.0023202 k( 85) = ( 0.3857143 0.2285714 0.0000000), wk = 0.0023202 k( 86) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0023202 k( 87) = ( 0.3761905 0.2476190 0.0000000), wk = 0.0023202 k( 88) = ( 0.3714286 0.2571429 0.0000000), wk = 0.0023202 k( 89) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0023202 k( 90) = ( 0.3619048 0.2761905 0.0000000), wk = 0.0023202 k( 91) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0023202 k( 92) = ( 0.3523810 0.2952381 -0.0000000), wk = 0.0023202 k( 93) = ( 0.3476190 0.3047619 0.0000000), wk = 0.0023202 k( 94) = ( 0.3428571 0.3142857 0.0000000), wk = 0.0023202 k( 95) = ( 0.3380952 0.3238095 -0.0000000), wk = 0.0023202 k( 96) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023202 k( 97) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023202 k( 98) = ( 0.3285024 0.3285024 0.0000000), wk = 0.0023202 k( 99) = ( 0.3236715 0.3236715 -0.0000000), wk = 0.0023202 k( 100) = ( 0.3188406 0.3188406 0.0000000), wk = 0.0023202 k( 101) = ( 0.3140097 0.3140097 0.0000000), wk = 0.0023202 k( 102) = ( 0.3091787 0.3091787 0.0000000), wk = 0.0023202 k( 103) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0023202 k( 104) = ( 0.2995169 0.2995169 0.0000000), wk = 0.0023202 k( 105) = ( 0.2946860 0.2946860 -0.0000000), wk = 0.0023202 k( 106) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0023202 k( 107) = ( 0.2850241 0.2850242 0.0000000), wk = 0.0023202 k( 108) = ( 0.2801932 0.2801932 0.0000000), wk = 0.0023202 k( 109) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0023202 k( 110) = ( 0.2705314 0.2705314 -0.0000000), wk = 0.0023202 k( 111) = ( 0.2657005 0.2657005 0.0000000), wk = 0.0023202 k( 112) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0023202 k( 113) = ( 0.2560386 0.2560386 0.0000000), wk = 0.0023202 k( 114) = ( 0.2512077 0.2512077 0.0000000), wk = 0.0023202 k( 115) = ( 0.2463768 0.2463768 0.0000000), wk = 0.0023202 k( 116) = ( 0.2415459 0.2415459 0.0000000), wk = 0.0023202 k( 117) = ( 0.2367150 0.2367150 0.0000000), wk = 0.0023202 k( 118) = ( 0.2318841 0.2318841 -0.0000000), wk = 0.0023202 k( 119) = ( 0.2270531 0.2270531 0.0000000), wk = 0.0023202 k( 120) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0023202 k( 121) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0023202 k( 122) = ( 0.2125604 0.2125604 0.0000000), wk = 0.0023202 k( 123) = ( 0.2077295 0.2077295 -0.0000000), wk = 0.0023202 k( 124) = ( 0.2028986 0.2028986 0.0000000), wk = 0.0023202 k( 125) = ( 0.1980676 0.1980676 0.0000000), wk = 0.0023202 k( 126) = ( 0.1932367 0.1932367 0.0000000), wk = 0.0023202 k( 127) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0023202 k( 128) = ( 0.1835749 0.1835749 0.0000000), wk = 0.0023202 k( 129) = ( 0.1787440 0.1787440 0.0000000), wk = 0.0023202 k( 130) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0023202 k( 131) = ( 0.1690821 0.1690821 0.0000000), wk = 0.0023202 k( 132) = ( 0.1642512 0.1642512 0.0000000), wk = 0.0023202 k( 133) = ( 0.1594203 0.1594203 0.0000000), wk = 0.0023202 k( 134) = ( 0.1545894 0.1545894 0.0000000), wk = 0.0023202 k( 135) = ( 0.1497584 0.1497585 0.0000000), wk = 0.0023202 k( 136) = ( 0.1449275 0.1449275 -0.0000000), wk = 0.0023202 k( 137) = ( 0.1400966 0.1400966 0.0000000), wk = 0.0023202 k( 138) = ( 0.1352657 0.1352657 -0.0000000), wk = 0.0023202 k( 139) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0023202 k( 140) = ( 0.1256039 0.1256039 0.0000000), wk = 0.0023202 k( 141) = ( 0.1207730 0.1207730 -0.0000000), wk = 0.0023202 k( 142) = ( 0.1159420 0.1159420 -0.0000000), wk = 0.0023202 k( 143) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0023202 k( 144) = ( 0.1062802 0.1062802 0.0000000), wk = 0.0023202 k( 145) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0023202 k( 146) = ( 0.0966184 0.0966184 0.0000000), wk = 0.0023202 k( 147) = ( 0.0917874 0.0917874 0.0000000), wk = 0.0023202 k( 148) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0023202 k( 149) = ( 0.0821256 0.0821256 0.0000000), wk = 0.0023202 k( 150) = ( 0.0772947 0.0772947 0.0000000), wk = 0.0023202 k( 151) = ( 0.0724638 0.0724638 -0.0000000), wk = 0.0023202 k( 152) = ( 0.0676328 0.0676328 -0.0000000), wk = 0.0023202 k( 153) = ( 0.0628019 0.0628019 0.0000000), wk = 0.0023202 k( 154) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0023202 k( 155) = ( 0.0531401 0.0531401 0.0000000), wk = 0.0023202 k( 156) = ( 0.0483092 0.0483092 0.0000000), wk = 0.0023202 k( 157) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0023202 k( 158) = ( 0.0386473 0.0386473 0.0000000), wk = 0.0023202 k( 159) = ( 0.0338164 0.0338164 -0.0000000), wk = 0.0023202 k( 160) = ( 0.0289855 0.0289855 -0.0000000), wk = 0.0023202 k( 161) = ( 0.0241546 0.0241546 0.0000000), wk = 0.0023202 k( 162) = ( 0.0193237 0.0193237 0.0000000), wk = 0.0023202 k( 163) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0023202 k( 164) = ( 0.0096618 0.0096618 0.0000000), wk = 0.0023202 k( 165) = ( 0.0048309 0.0048309 0.0000000), wk = 0.0023202 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023202 k( 168) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0023202 k( 169) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0023202 k( 170) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0023202 k( 171) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0023202 k( 172) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0023202 k( 173) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0023202 k( 174) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0023202 k( 175) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0023202 k( 176) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0023202 k( 177) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0023202 k( 178) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0023202 k( 179) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0023202 k( 180) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0023202 k( 181) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0023202 k( 182) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0023202 k( 183) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0023202 k( 184) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0023202 k( 185) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0023202 k( 186) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0023202 k( 187) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0023202 k( 188) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0023202 k( 189) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0023202 k( 190) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0023202 k( 191) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0023202 k( 192) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0023202 k( 193) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0023202 k( 194) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0023202 k( 195) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0023202 k( 196) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0023202 k( 197) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0023202 k( 198) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0023202 k( 199) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023202 k( 200) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023202 k( 201) = ( 0.0084746 0.0000000 0.5000000), wk = 0.0023202 k( 202) = ( 0.0169491 0.0000000 0.5000000), wk = 0.0023202 k( 203) = ( 0.0254237 0.0000000 0.5000000), wk = 0.0023202 k( 204) = ( 0.0338983 0.0000000 0.5000000), wk = 0.0023202 k( 205) = ( 0.0423729 0.0000000 0.5000000), wk = 0.0023202 k( 206) = ( 0.0508475 0.0000000 0.5000000), wk = 0.0023202 k( 207) = ( 0.0593220 0.0000000 0.5000000), wk = 0.0023202 k( 208) = ( 0.0677966 0.0000000 0.5000000), wk = 0.0023202 k( 209) = ( 0.0762712 0.0000000 0.5000000), wk = 0.0023202 k( 210) = ( 0.0847458 0.0000000 0.5000000), wk = 0.0023202 k( 211) = ( 0.0932203 0.0000000 0.5000000), wk = 0.0023202 k( 212) = ( 0.1016949 0.0000000 0.5000000), wk = 0.0023202 k( 213) = ( 0.1101695 0.0000000 0.5000000), wk = 0.0023202 k( 214) = ( 0.1186441 0.0000000 0.5000000), wk = 0.0023202 k( 215) = ( 0.1271186 -0.0000000 0.5000000), wk = 0.0023202 k( 216) = ( 0.1355932 0.0000000 0.5000000), wk = 0.0023202 k( 217) = ( 0.1440678 0.0000000 0.5000000), wk = 0.0023202 k( 218) = ( 0.1525424 0.0000000 0.5000000), wk = 0.0023202 k( 219) = ( 0.1610169 0.0000000 0.5000000), wk = 0.0023202 k( 220) = ( 0.1694915 -0.0000000 0.5000000), wk = 0.0023202 k( 221) = ( 0.1779661 0.0000000 0.5000000), wk = 0.0023202 k( 222) = ( 0.1864407 0.0000000 0.5000000), wk = 0.0023202 k( 223) = ( 0.1949153 0.0000000 0.5000000), wk = 0.0023202 k( 224) = ( 0.2033898 0.0000000 0.5000000), wk = 0.0023202 k( 225) = ( 0.2118644 0.0000000 0.5000000), wk = 0.0023202 k( 226) = ( 0.2203390 0.0000000 0.5000000), wk = 0.0023202 k( 227) = ( 0.2288136 0.0000000 0.5000000), wk = 0.0023202 k( 228) = ( 0.2372881 0.0000000 0.5000000), wk = 0.0023202 k( 229) = ( 0.2457627 0.0000000 0.5000000), wk = 0.0023202 k( 230) = ( 0.2542373 0.0000000 0.5000000), wk = 0.0023202 k( 231) = ( 0.2627119 0.0000000 0.5000000), wk = 0.0023202 k( 232) = ( 0.2711864 0.0000000 0.5000000), wk = 0.0023202 k( 233) = ( 0.2796610 0.0000000 0.5000000), wk = 0.0023202 k( 234) = ( 0.2881356 0.0000000 0.5000000), wk = 0.0023202 k( 235) = ( 0.2966102 0.0000000 0.5000000), wk = 0.0023202 k( 236) = ( 0.3050848 0.0000000 0.5000000), wk = 0.0023202 k( 237) = ( 0.3135593 0.0000000 0.5000000), wk = 0.0023202 k( 238) = ( 0.3220339 0.0000000 0.5000000), wk = 0.0023202 k( 239) = ( 0.3305085 0.0000000 0.5000000), wk = 0.0023202 k( 240) = ( 0.3389831 0.0000000 0.5000000), wk = 0.0023202 k( 241) = ( 0.3474576 0.0000000 0.5000000), wk = 0.0023202 k( 242) = ( 0.3559322 0.0000000 0.5000000), wk = 0.0023202 k( 243) = ( 0.3644068 0.0000000 0.5000000), wk = 0.0023202 k( 244) = ( 0.3728814 0.0000000 0.5000000), wk = 0.0023202 k( 245) = ( 0.3813559 0.0000000 0.5000000), wk = 0.0023202 k( 246) = ( 0.3898305 0.0000000 0.5000000), wk = 0.0023202 k( 247) = ( 0.3983051 0.0000000 0.5000000), wk = 0.0023202 k( 248) = ( 0.4067797 0.0000000 0.5000000), wk = 0.0023202 k( 249) = ( 0.4152542 0.0000000 0.5000000), wk = 0.0023202 k( 250) = ( 0.4237288 0.0000000 0.5000000), wk = 0.0023202 k( 251) = ( 0.4322034 0.0000000 0.5000000), wk = 0.0023202 k( 252) = ( 0.4406780 0.0000000 0.5000000), wk = 0.0023202 k( 253) = ( 0.4491525 0.0000000 0.5000000), wk = 0.0023202 k( 254) = ( 0.4576271 0.0000000 0.5000000), wk = 0.0023202 k( 255) = ( 0.4661017 0.0000000 0.5000000), wk = 0.0023202 k( 256) = ( 0.4745763 0.0000000 0.5000000), wk = 0.0023202 k( 257) = ( 0.4830508 0.0000000 0.5000000), wk = 0.0023202 k( 258) = ( 0.4915254 0.0000000 0.5000000), wk = 0.0023202 k( 259) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023202 k( 260) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023202 k( 261) = ( 0.4952381 0.0095238 0.5000000), wk = 0.0023202 k( 262) = ( 0.4904762 0.0190476 0.5000000), wk = 0.0023202 k( 263) = ( 0.4857143 0.0285714 0.5000000), wk = 0.0023202 k( 264) = ( 0.4809524 0.0380952 0.5000000), wk = 0.0023202 k( 265) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0023202 k( 266) = ( 0.4714286 0.0571429 0.5000000), wk = 0.0023202 k( 267) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0023202 k( 268) = ( 0.4619048 0.0761905 0.5000000), wk = 0.0023202 k( 269) = ( 0.4571429 0.0857143 0.5000000), wk = 0.0023202 k( 270) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0023202 k( 271) = ( 0.4476191 0.1047619 0.5000000), wk = 0.0023202 k( 272) = ( 0.4428571 0.1142857 0.5000000), wk = 0.0023202 k( 273) = ( 0.4380952 0.1238095 0.5000000), wk = 0.0023202 k( 274) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0023202 k( 275) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0023202 k( 276) = ( 0.4238095 0.1523810 0.5000000), wk = 0.0023202 k( 277) = ( 0.4190476 0.1619048 0.5000000), wk = 0.0023202 k( 278) = ( 0.4142857 0.1714286 0.5000000), wk = 0.0023202 k( 279) = ( 0.4095238 0.1809524 0.5000000), wk = 0.0023202 k( 280) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0023202 k( 281) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0023202 k( 282) = ( 0.3952381 0.2095238 0.5000000), wk = 0.0023202 k( 283) = ( 0.3904762 0.2190476 0.5000000), wk = 0.0023202 k( 284) = ( 0.3857143 0.2285714 0.5000000), wk = 0.0023202 k( 285) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0023202 k( 286) = ( 0.3761905 0.2476190 0.5000000), wk = 0.0023202 k( 287) = ( 0.3714286 0.2571429 0.5000000), wk = 0.0023202 k( 288) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0023202 k( 289) = ( 0.3619048 0.2761905 0.5000000), wk = 0.0023202 k( 290) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0023202 k( 291) = ( 0.3523810 0.2952381 0.5000000), wk = 0.0023202 k( 292) = ( 0.3476190 0.3047619 0.5000000), wk = 0.0023202 k( 293) = ( 0.3428571 0.3142857 0.5000000), wk = 0.0023202 k( 294) = ( 0.3380952 0.3238095 0.5000000), wk = 0.0023202 k( 295) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023202 k( 296) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023202 k( 297) = ( 0.3285024 0.3285024 0.5000000), wk = 0.0023202 k( 298) = ( 0.3236715 0.3236715 0.5000000), wk = 0.0023202 k( 299) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0023202 k( 300) = ( 0.3140097 0.3140097 0.5000000), wk = 0.0023202 k( 301) = ( 0.3091787 0.3091787 0.5000000), wk = 0.0023202 k( 302) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0023202 k( 303) = ( 0.2995169 0.2995169 0.5000000), wk = 0.0023202 k( 304) = ( 0.2946860 0.2946860 0.5000000), wk = 0.0023202 k( 305) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0023202 k( 306) = ( 0.2850241 0.2850242 0.5000000), wk = 0.0023202 k( 307) = ( 0.2801932 0.2801932 0.5000000), wk = 0.0023202 k( 308) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0023202 k( 309) = ( 0.2705314 0.2705314 0.5000000), wk = 0.0023202 k( 310) = ( 0.2657005 0.2657005 0.5000000), wk = 0.0023202 k( 311) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0023202 k( 312) = ( 0.2560386 0.2560386 0.5000000), wk = 0.0023202 k( 313) = ( 0.2512077 0.2512077 0.5000000), wk = 0.0023202 k( 314) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0023202 k( 315) = ( 0.2415459 0.2415459 0.5000000), wk = 0.0023202 k( 316) = ( 0.2367150 0.2367150 0.5000000), wk = 0.0023202 k( 317) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0023202 k( 318) = ( 0.2270531 0.2270531 0.5000000), wk = 0.0023202 k( 319) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0023202 k( 320) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0023202 k( 321) = ( 0.2125604 0.2125604 0.5000000), wk = 0.0023202 k( 322) = ( 0.2077295 0.2077295 0.5000000), wk = 0.0023202 k( 323) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0023202 k( 324) = ( 0.1980676 0.1980676 0.5000000), wk = 0.0023202 k( 325) = ( 0.1932367 0.1932367 0.5000000), wk = 0.0023202 k( 326) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0023202 k( 327) = ( 0.1835749 0.1835749 0.5000000), wk = 0.0023202 k( 328) = ( 0.1787440 0.1787440 0.5000000), wk = 0.0023202 k( 329) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0023202 k( 330) = ( 0.1690821 0.1690821 0.5000000), wk = 0.0023202 k( 331) = ( 0.1642512 0.1642512 0.5000000), wk = 0.0023202 k( 332) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0023202 k( 333) = ( 0.1545894 0.1545894 0.5000000), wk = 0.0023202 k( 334) = ( 0.1497584 0.1497585 0.5000000), wk = 0.0023202 k( 335) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0023202 k( 336) = ( 0.1400966 0.1400966 0.5000000), wk = 0.0023202 k( 337) = ( 0.1352657 0.1352657 0.5000000), wk = 0.0023202 k( 338) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0023202 k( 339) = ( 0.1256039 0.1256039 0.5000000), wk = 0.0023202 k( 340) = ( 0.1207730 0.1207730 0.5000000), wk = 0.0023202 k( 341) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0023202 k( 342) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0023202 k( 343) = ( 0.1062802 0.1062802 0.5000000), wk = 0.0023202 k( 344) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0023202 k( 345) = ( 0.0966184 0.0966184 0.5000000), wk = 0.0023202 k( 346) = ( 0.0917874 0.0917874 0.5000000), wk = 0.0023202 k( 347) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0023202 k( 348) = ( 0.0821256 0.0821256 0.5000000), wk = 0.0023202 k( 349) = ( 0.0772947 0.0772947 0.5000000), wk = 0.0023202 k( 350) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0023202 k( 351) = ( 0.0676328 0.0676328 0.5000000), wk = 0.0023202 k( 352) = ( 0.0628019 0.0628019 0.5000000), wk = 0.0023202 k( 353) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0023202 k( 354) = ( 0.0531401 0.0531401 0.5000000), wk = 0.0023202 k( 355) = ( 0.0483092 0.0483092 0.5000000), wk = 0.0023202 k( 356) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0023202 k( 357) = ( 0.0386473 0.0386473 0.5000000), wk = 0.0023202 k( 358) = ( 0.0338164 0.0338164 0.5000000), wk = 0.0023202 k( 359) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0023202 k( 360) = ( 0.0241546 0.0241546 0.5000000), wk = 0.0023202 k( 361) = ( 0.0193237 0.0193237 0.5000000), wk = 0.0023202 k( 362) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0023202 k( 363) = ( 0.0096618 0.0096618 0.5000000), wk = 0.0023202 k( 364) = ( 0.0048309 0.0048309 0.5000000), wk = 0.0023202 k( 365) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023202 k( 366) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023202 k( 367) = ( 0.5000000 0.0000000 0.4843750), wk = 0.0023202 k( 368) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0023202 k( 369) = ( 0.5000000 0.0000000 0.4531250), wk = 0.0023202 k( 370) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0023202 k( 371) = ( 0.5000000 0.0000000 0.4218750), wk = 0.0023202 k( 372) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0023202 k( 373) = ( 0.5000000 0.0000000 0.3906250), wk = 0.0023202 k( 374) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0023202 k( 375) = ( 0.5000000 0.0000000 0.3593750), wk = 0.0023202 k( 376) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0023202 k( 377) = ( 0.5000000 0.0000000 0.3281250), wk = 0.0023202 k( 378) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0023202 k( 379) = ( 0.5000000 0.0000000 0.2968750), wk = 0.0023202 k( 380) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0023202 k( 381) = ( 0.5000000 0.0000000 0.2656250), wk = 0.0023202 k( 382) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0023202 k( 383) = ( 0.5000000 0.0000000 0.2343750), wk = 0.0023202 k( 384) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0023202 k( 385) = ( 0.5000000 0.0000000 0.2031250), wk = 0.0023202 k( 386) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0023202 k( 387) = ( 0.5000000 0.0000000 0.1718750), wk = 0.0023202 k( 388) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0023202 k( 389) = ( 0.5000000 0.0000000 0.1406250), wk = 0.0023202 k( 390) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0023202 k( 391) = ( 0.5000000 0.0000000 0.1093750), wk = 0.0023202 k( 392) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0023202 k( 393) = ( 0.5000000 0.0000000 0.0781250), wk = 0.0023202 k( 394) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0023202 k( 395) = ( 0.5000000 0.0000000 0.0468750), wk = 0.0023202 k( 396) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0023202 k( 397) = ( 0.5000000 0.0000000 0.0156250), wk = 0.0023202 k( 398) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023202 k( 399) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023202 k( 400) = ( 0.3333333 0.3333333 0.0156250), wk = 0.0023202 k( 401) = ( 0.3333333 0.3333333 0.0312500), wk = 0.0023202 k( 402) = ( 0.3333333 0.3333333 0.0468750), wk = 0.0023202 k( 403) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0023202 k( 404) = ( 0.3333333 0.3333333 0.0781250), wk = 0.0023202 k( 405) = ( 0.3333333 0.3333333 0.0937500), wk = 0.0023202 k( 406) = ( 0.3333333 0.3333333 0.1093750), wk = 0.0023202 k( 407) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0023202 k( 408) = ( 0.3333333 0.3333333 0.1406250), wk = 0.0023202 k( 409) = ( 0.3333333 0.3333333 0.1562500), wk = 0.0023202 k( 410) = ( 0.3333333 0.3333333 0.1718750), wk = 0.0023202 k( 411) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0023202 k( 412) = ( 0.3333333 0.3333333 0.2031250), wk = 0.0023202 k( 413) = ( 0.3333333 0.3333333 0.2187500), wk = 0.0023202 k( 414) = ( 0.3333333 0.3333333 0.2343750), wk = 0.0023202 k( 415) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0023202 k( 416) = ( 0.3333333 0.3333333 0.2656250), wk = 0.0023202 k( 417) = ( 0.3333333 0.3333333 0.2812500), wk = 0.0023202 k( 418) = ( 0.3333333 0.3333333 0.2968750), wk = 0.0023202 k( 419) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0023202 k( 420) = ( 0.3333333 0.3333333 0.3281250), wk = 0.0023202 k( 421) = ( 0.3333333 0.3333333 0.3437500), wk = 0.0023202 k( 422) = ( 0.3333333 0.3333333 0.3593750), wk = 0.0023202 k( 423) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0023202 k( 424) = ( 0.3333333 0.3333333 0.3906250), wk = 0.0023202 k( 425) = ( 0.3333333 0.3333333 0.4062500), wk = 0.0023202 k( 426) = ( 0.3333333 0.3333333 0.4218750), wk = 0.0023202 k( 427) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0023202 k( 428) = ( 0.3333333 0.3333333 0.4531250), wk = 0.0023202 k( 429) = ( 0.3333333 0.3333333 0.4687500), wk = 0.0023202 k( 430) = ( 0.3333333 0.3333333 0.4843750), wk = 0.0023202 k( 431) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023202 Dense grid: 27859 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 10997 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 24) NL pseudopotentials 0.06 Mb ( 43, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 777) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 86, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./SiC.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.4 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.8 secs Computing kpt #: 20 total cpu time spent up to now is 5.0 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.9 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.9 secs Computing kpt #: 30 total cpu time spent up to now is 7.0 secs Computing kpt #: 31 total cpu time spent up to now is 7.2 secs Computing kpt #: 32 total cpu time spent up to now is 7.4 secs Computing kpt #: 33 total cpu time spent up to now is 7.6 secs Computing kpt #: 34 total cpu time spent up to now is 7.7 secs Computing kpt #: 35 total cpu time spent up to now is 7.9 secs Computing kpt #: 36 total cpu time spent up to now is 8.1 secs Computing kpt #: 37 total cpu time spent up to now is 8.3 secs Computing kpt #: 38 total cpu time spent up to now is 8.5 secs Computing kpt #: 39 total cpu time spent up to now is 8.6 secs Computing kpt #: 40 total cpu time spent up to now is 8.8 secs Computing kpt #: 41 total cpu time spent up to now is 9.0 secs Computing kpt #: 42 total cpu time spent up to now is 9.6 secs Computing kpt #: 43 total cpu time spent up to now is 9.7 secs Computing kpt #: 44 total cpu time spent up to now is 9.9 secs Computing kpt #: 45 total cpu time spent up to now is 10.1 secs Computing kpt #: 46 total cpu time spent up to now is 10.2 secs Computing kpt #: 47 total cpu time spent up to now is 10.4 secs Computing kpt #: 48 total cpu time spent up to now is 10.5 secs Computing kpt #: 49 total cpu time spent up to now is 10.7 secs Computing kpt #: 50 total cpu time spent up to now is 10.9 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.3 secs Computing kpt #: 54 total cpu time spent up to now is 11.5 secs Computing kpt #: 55 total cpu time spent up to now is 11.6 secs Computing kpt #: 56 total cpu time spent up to now is 11.8 secs Computing kpt #: 57 total cpu time spent up to now is 11.9 secs Computing kpt #: 58 total cpu time spent up to now is 12.0 secs Computing kpt #: 59 total cpu time spent up to now is 12.2 secs Computing kpt #: 60 total cpu time spent up to now is 12.3 secs Computing kpt #: 61 total cpu time spent up to now is 12.5 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.8 secs Computing kpt #: 64 total cpu time spent up to now is 12.9 secs Computing kpt #: 65 total cpu time spent up to now is 13.1 secs Computing kpt #: 66 total cpu time spent up to now is 13.2 secs Computing kpt #: 67 total cpu time spent up to now is 13.4 secs Computing kpt #: 68 total cpu time spent up to now is 13.5 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 14.0 secs Computing kpt #: 72 total cpu time spent up to now is 14.1 secs Computing kpt #: 73 total cpu time spent up to now is 14.3 secs Computing kpt #: 74 total cpu time spent up to now is 14.4 secs Computing kpt #: 75 total cpu time spent up to now is 14.6 secs Computing kpt #: 76 total cpu time spent up to now is 14.8 secs Computing kpt #: 77 total cpu time spent up to now is 14.9 secs Computing kpt #: 78 total cpu time spent up to now is 15.1 secs Computing kpt #: 79 total cpu time spent up to now is 15.2 secs Computing kpt #: 80 total cpu time spent up to now is 15.4 secs Computing kpt #: 81 total cpu time spent up to now is 15.5 secs Computing kpt #: 82 total cpu time spent up to now is 15.7 secs Computing kpt #: 83 total cpu time spent up to now is 15.9 secs Computing kpt #: 84 total cpu time spent up to now is 16.1 secs Computing kpt #: 85 total cpu time spent up to now is 16.3 secs Computing kpt #: 86 total cpu time spent up to now is 16.5 secs Computing kpt #: 87 total cpu time spent up to now is 16.7 secs Computing kpt #: 88 total cpu time spent up to now is 16.9 secs Computing kpt #: 89 total cpu time spent up to now is 17.1 secs Computing kpt #: 90 total cpu time spent up to now is 17.3 secs Computing kpt #: 91 total cpu time spent up to now is 17.5 secs Computing kpt #: 92 total cpu time spent up to now is 17.7 secs Computing kpt #: 93 total cpu time spent up to now is 17.9 secs Computing kpt #: 94 total cpu time spent up to now is 18.1 secs Computing kpt #: 95 total cpu time spent up to now is 18.3 secs Computing kpt #: 96 total cpu time spent up to now is 18.4 secs Computing kpt #: 97 total cpu time spent up to now is 18.6 secs Computing kpt #: 98 total cpu time spent up to now is 18.8 secs Computing kpt #: 99 total cpu time spent up to now is 19.0 secs Computing kpt #: 100 total cpu time spent up to now is 19.2 secs Computing kpt #: 101 total cpu time spent up to now is 19.4 secs Computing kpt #: 102 total cpu time spent up to now is 19.6 secs Computing kpt #: 103 total cpu time spent up to now is 19.8 secs Computing kpt #: 104 total cpu time spent up to now is 20.0 secs Computing kpt #: 105 total cpu time spent up to now is 20.2 secs Computing kpt #: 106 total cpu time spent up to now is 20.4 secs Computing kpt #: 107 total cpu time spent up to now is 20.6 secs Computing kpt #: 108 total cpu time spent up to now is 20.8 secs Computing kpt #: 109 total cpu time spent up to now is 21.0 secs Computing kpt #: 110 total cpu time spent up to now is 21.2 secs Computing kpt #: 111 total cpu time spent up to now is 21.4 secs Computing kpt #: 112 total cpu time spent up to now is 21.6 secs Computing kpt #: 113 total cpu time spent up to now is 21.8 secs Computing kpt #: 114 total cpu time spent up to now is 21.9 secs Computing kpt #: 115 total cpu time spent up to now is 22.1 secs Computing kpt #: 116 total cpu time spent up to now is 22.3 secs Computing kpt #: 117 total cpu time spent up to now is 22.5 secs Computing kpt #: 118 total cpu time spent up to now is 22.7 secs Computing kpt #: 119 total cpu time spent up to now is 22.9 secs Computing kpt #: 120 total cpu time spent up to now is 23.0 secs Computing kpt #: 121 total cpu time spent up to now is 23.2 secs Computing kpt #: 122 total cpu time spent up to now is 23.4 secs Computing kpt #: 123 total cpu time spent up to now is 23.6 secs Computing kpt #: 124 total cpu time spent up to now is 23.8 secs Computing kpt #: 125 total cpu time spent up to now is 23.9 secs Computing kpt #: 126 total cpu time spent up to now is 24.1 secs Computing kpt #: 127 total cpu time spent up to now is 24.3 secs Computing kpt #: 128 total cpu time spent up to now is 24.5 secs Computing kpt #: 129 total cpu time spent up to now is 24.7 secs Computing kpt #: 130 total cpu time spent up to now is 24.8 secs Computing kpt #: 131 total cpu time spent up to now is 25.0 secs Computing kpt #: 132 total cpu time spent up to now is 25.2 secs Computing kpt #: 133 total cpu time spent up to now is 25.4 secs Computing kpt #: 134 total cpu time spent up to now is 25.6 secs Computing kpt #: 135 total cpu time spent up to now is 25.7 secs Computing kpt #: 136 total cpu time spent up to now is 25.9 secs Computing kpt #: 137 total cpu time spent up to now is 26.1 secs Computing kpt #: 138 total cpu time spent up to now is 26.3 secs Computing kpt #: 139 total cpu time spent up to now is 26.5 secs Computing kpt #: 140 total cpu time spent up to now is 26.6 secs Computing kpt #: 141 total cpu time spent up to now is 26.8 secs Computing kpt #: 142 total cpu time spent up to now is 27.0 secs Computing kpt #: 143 total cpu time spent up to now is 27.2 secs Computing kpt #: 144 total cpu time spent up to now is 27.3 secs Computing kpt #: 145 total cpu time spent up to now is 27.5 secs Computing kpt #: 146 total cpu time spent up to now is 27.7 secs Computing kpt #: 147 total cpu time spent up to now is 27.9 secs Computing kpt #: 148 total cpu time spent up to now is 28.1 secs Computing kpt #: 149 total cpu time spent up to now is 28.2 secs Computing kpt #: 150 total cpu time spent up to now is 28.4 secs Computing kpt #: 151 total cpu time spent up to now is 28.6 secs Computing kpt #: 152 total cpu time spent up to now is 28.7 secs Computing kpt #: 153 total cpu time spent up to now is 28.9 secs Computing kpt #: 154 total cpu time spent up to now is 29.1 secs Computing kpt #: 155 total cpu time spent up to now is 29.2 secs Computing kpt #: 156 total cpu time spent up to now is 29.4 secs Computing kpt #: 157 total cpu time spent up to now is 29.6 secs Computing kpt #: 158 total cpu time spent up to now is 29.7 secs Computing kpt #: 159 total cpu time spent up to now is 29.9 secs Computing kpt #: 160 total cpu time spent up to now is 30.1 secs Computing kpt #: 161 total cpu time spent up to now is 30.2 secs Computing kpt #: 162 total cpu time spent up to now is 30.4 secs Computing kpt #: 163 total cpu time spent up to now is 30.5 secs Computing kpt #: 164 total cpu time spent up to now is 30.7 secs Computing kpt #: 165 total cpu time spent up to now is 30.9 secs Computing kpt #: 166 total cpu time spent up to now is 31.0 secs Computing kpt #: 167 total cpu time spent up to now is 31.2 secs Computing kpt #: 168 total cpu time spent up to now is 31.3 secs Computing kpt #: 169 total cpu time spent up to now is 31.5 secs Computing kpt #: 170 total cpu time spent up to now is 31.6 secs Computing kpt #: 171 total cpu time spent up to now is 31.8 secs Computing kpt #: 172 total cpu time spent up to now is 31.9 secs Computing kpt #: 173 total cpu time spent up to now is 32.1 secs Computing kpt #: 174 total cpu time spent up to now is 32.3 secs Computing kpt #: 175 total cpu time spent up to now is 32.4 secs Computing kpt #: 176 total cpu time spent up to now is 32.6 secs Computing kpt #: 177 total cpu time spent up to now is 32.8 secs Computing kpt #: 178 total cpu time spent up to now is 33.0 secs Computing kpt #: 179 total cpu time spent up to now is 33.1 secs Computing kpt #: 180 total cpu time spent up to now is 33.3 secs Computing kpt #: 181 total cpu time spent up to now is 33.5 secs Computing kpt #: 182 total cpu time spent up to now is 33.7 secs Computing kpt #: 183 total cpu time spent up to now is 33.9 secs Computing kpt #: 184 total cpu time spent up to now is 34.0 secs Computing kpt #: 185 total cpu time spent up to now is 34.2 secs Computing kpt #: 186 total cpu time spent up to now is 34.4 secs Computing kpt #: 187 total cpu time spent up to now is 34.5 secs Computing kpt #: 188 total cpu time spent up to now is 34.7 secs Computing kpt #: 189 total cpu time spent up to now is 34.9 secs Computing kpt #: 190 total cpu time spent up to now is 35.0 secs Computing kpt #: 191 total cpu time spent up to now is 35.2 secs Computing kpt #: 192 total cpu time spent up to now is 35.4 secs Computing kpt #: 193 total cpu time spent up to now is 35.5 secs Computing kpt #: 194 total cpu time spent up to now is 35.7 secs Computing kpt #: 195 total cpu time spent up to now is 35.9 secs Computing kpt #: 196 total cpu time spent up to now is 36.0 secs Computing kpt #: 197 total cpu time spent up to now is 36.2 secs Computing kpt #: 198 total cpu time spent up to now is 36.4 secs Computing kpt #: 199 total cpu time spent up to now is 36.6 secs Computing kpt #: 200 total cpu time spent up to now is 36.8 secs Computing kpt #: 201 total cpu time spent up to now is 37.0 secs Computing kpt #: 202 total cpu time spent up to now is 37.1 secs Computing kpt #: 203 total cpu time spent up to now is 37.3 secs Computing kpt #: 204 total cpu time spent up to now is 37.5 secs Computing kpt #: 205 total cpu time spent up to now is 37.7 secs Computing kpt #: 206 total cpu time spent up to now is 37.8 secs Computing kpt #: 207 total cpu time spent up to now is 38.0 secs Computing kpt #: 208 total cpu time spent up to now is 38.2 secs Computing kpt #: 209 total cpu time spent up to now is 38.4 secs Computing kpt #: 210 total cpu time spent up to now is 38.5 secs Computing kpt #: 211 total cpu time spent up to now is 38.7 secs Computing kpt #: 212 total cpu time spent up to now is 38.9 secs Computing kpt #: 213 total cpu time spent up to now is 39.0 secs Computing kpt #: 214 total cpu time spent up to now is 39.2 secs Computing kpt #: 215 total cpu time spent up to now is 39.3 secs Computing kpt #: 216 total cpu time spent up to now is 39.5 secs Computing kpt #: 217 total cpu time spent up to now is 39.7 secs Computing kpt #: 218 total cpu time spent up to now is 39.9 secs Computing kpt #: 219 total cpu time spent up to now is 40.0 secs Computing kpt #: 220 total cpu time spent up to now is 40.2 secs Computing kpt #: 221 total cpu time spent up to now is 40.4 secs Computing kpt #: 222 total cpu time spent up to now is 40.6 secs Computing kpt #: 223 total cpu time spent up to now is 40.7 secs Computing kpt #: 224 total cpu time spent up to now is 40.9 secs Computing kpt #: 225 total cpu time spent up to now is 41.1 secs Computing kpt #: 226 total cpu time spent up to now is 41.3 secs Computing kpt #: 227 total cpu time spent up to now is 41.4 secs Computing kpt #: 228 total cpu time spent up to now is 41.6 secs Computing kpt #: 229 total cpu time spent up to now is 41.8 secs Computing kpt #: 230 total cpu time spent up to now is 41.9 secs Computing kpt #: 231 total cpu time spent up to now is 42.1 secs Computing kpt #: 232 total cpu time spent up to now is 42.3 secs Computing kpt #: 233 total cpu time spent up to now is 42.4 secs Computing kpt #: 234 total cpu time spent up to now is 42.6 secs Computing kpt #: 235 total cpu time spent up to now is 42.7 secs Computing kpt #: 236 total cpu time spent up to now is 42.9 secs Computing kpt #: 237 total cpu time spent up to now is 43.0 secs Computing kpt #: 238 total cpu time spent up to now is 43.2 secs Computing kpt #: 239 total cpu time spent up to now is 43.3 secs Computing kpt #: 240 total cpu time spent up to now is 43.5 secs Computing kpt #: 241 total cpu time spent up to now is 43.6 secs Computing kpt #: 242 total cpu time spent up to now is 43.7 secs Computing kpt #: 243 total cpu time spent up to now is 43.9 secs Computing kpt #: 244 total cpu time spent up to now is 44.0 secs Computing kpt #: 245 total cpu time spent up to now is 44.2 secs Computing kpt #: 246 total cpu time spent up to now is 44.3 secs Computing kpt #: 247 total cpu time spent up to now is 44.5 secs Computing kpt #: 248 total cpu time spent up to now is 44.6 secs Computing kpt #: 249 total cpu time spent up to now is 44.7 secs Computing kpt #: 250 total cpu time spent up to now is 44.9 secs Computing kpt #: 251 total cpu time spent up to now is 45.0 secs Computing kpt #: 252 total cpu time spent up to now is 45.1 secs Computing kpt #: 253 total cpu time spent up to now is 45.3 secs Computing kpt #: 254 total cpu time spent up to now is 45.4 secs Computing kpt #: 255 total cpu time spent up to now is 45.6 secs Computing kpt #: 256 total cpu time spent up to now is 45.7 secs Computing kpt #: 257 total cpu time spent up to now is 45.8 secs Computing kpt #: 258 total cpu time spent up to now is 46.0 secs Computing kpt #: 259 total cpu time spent up to now is 46.1 secs Computing kpt #: 260 total cpu time spent up to now is 46.2 secs Computing kpt #: 261 total cpu time spent up to now is 46.4 secs Computing kpt #: 262 total cpu time spent up to now is 46.5 secs Computing kpt #: 263 total cpu time spent up to now is 46.7 secs Computing kpt #: 264 total cpu time spent up to now is 46.8 secs Computing kpt #: 265 total cpu time spent up to now is 46.9 secs Computing kpt #: 266 total cpu time spent up to now is 47.1 secs Computing kpt #: 267 total cpu time spent up to now is 47.2 secs Computing kpt #: 268 total cpu time spent up to now is 47.4 secs Computing kpt #: 269 total cpu time spent up to now is 47.5 secs Computing kpt #: 270 total cpu time spent up to now is 47.6 secs Computing kpt #: 271 total cpu time spent up to now is 47.8 secs Computing kpt #: 272 total cpu time spent up to now is 47.9 secs Computing kpt #: 273 total cpu time spent up to now is 48.1 secs Computing kpt #: 274 total cpu time spent up to now is 48.2 secs Computing kpt #: 275 total cpu time spent up to now is 48.4 secs Computing kpt #: 276 total cpu time spent up to now is 48.5 secs Computing kpt #: 277 total cpu time spent up to now is 48.7 secs Computing kpt #: 278 total cpu time spent up to now is 48.8 secs Computing kpt #: 279 total cpu time spent up to now is 49.0 secs Computing kpt #: 280 total cpu time spent up to now is 49.2 secs Computing kpt #: 281 total cpu time spent up to now is 49.3 secs Computing kpt #: 282 total cpu time spent up to now is 49.5 secs Computing kpt #: 283 total cpu time spent up to now is 49.6 secs Computing kpt #: 284 total cpu time spent up to now is 49.8 secs Computing kpt #: 285 total cpu time spent up to now is 50.0 secs Computing kpt #: 286 total cpu time spent up to now is 50.1 secs Computing kpt #: 287 total cpu time spent up to now is 50.3 secs Computing kpt #: 288 total cpu time spent up to now is 50.4 secs Computing kpt #: 289 total cpu time spent up to now is 50.6 secs Computing kpt #: 290 total cpu time spent up to now is 50.8 secs Computing kpt #: 291 total cpu time spent up to now is 50.9 secs Computing kpt #: 292 total cpu time spent up to now is 51.1 secs Computing kpt #: 293 total cpu time spent up to now is 51.2 secs Computing kpt #: 294 total cpu time spent up to now is 51.4 secs Computing kpt #: 295 total cpu time spent up to now is 51.5 secs Computing kpt #: 296 total cpu time spent up to now is 51.7 secs Computing kpt #: 297 total cpu time spent up to now is 51.8 secs Computing kpt #: 298 total cpu time spent up to now is 52.0 secs Computing kpt #: 299 total cpu time spent up to now is 52.1 secs Computing kpt #: 300 total cpu time spent up to now is 52.3 secs Computing kpt #: 301 total cpu time spent up to now is 52.4 secs Computing kpt #: 302 total cpu time spent up to now is 52.6 secs Computing kpt #: 303 total cpu time spent up to now is 52.8 secs Computing kpt #: 304 total cpu time spent up to now is 52.9 secs Computing kpt #: 305 total cpu time spent up to now is 53.1 secs Computing kpt #: 306 total cpu time spent up to now is 53.2 secs Computing kpt #: 307 total cpu time spent up to now is 53.4 secs Computing kpt #: 308 total cpu time spent up to now is 53.6 secs Computing kpt #: 309 total cpu time spent up to now is 53.7 secs Computing kpt #: 310 total cpu time spent up to now is 53.9 secs Computing kpt #: 311 total cpu time spent up to now is 54.1 secs Computing kpt #: 312 total cpu time spent up to now is 54.2 secs Computing kpt #: 313 total cpu time spent up to now is 54.4 secs Computing kpt #: 314 total cpu time spent up to now is 54.6 secs Computing kpt #: 315 total cpu time spent up to now is 54.7 secs Computing kpt #: 316 total cpu time spent up to now is 54.9 secs Computing kpt #: 317 total cpu time spent up to now is 55.1 secs Computing kpt #: 318 total cpu time spent up to now is 55.2 secs Computing kpt #: 319 total cpu time spent up to now is 55.4 secs Computing kpt #: 320 total cpu time spent up to now is 55.6 secs Computing kpt #: 321 total cpu time spent up to now is 55.7 secs Computing kpt #: 322 total cpu time spent up to now is 55.9 secs Computing kpt #: 323 total cpu time spent up to now is 56.1 secs Computing kpt #: 324 total cpu time spent up to now is 56.2 secs Computing kpt #: 325 total cpu time spent up to now is 56.4 secs Computing kpt #: 326 total cpu time spent up to now is 56.6 secs Computing kpt #: 327 total cpu time spent up to now is 56.8 secs Computing kpt #: 328 total cpu time spent up to now is 57.0 secs Computing kpt #: 329 total cpu time spent up to now is 57.2 secs Computing kpt #: 330 total cpu time spent up to now is 57.3 secs Computing kpt #: 331 total cpu time spent up to now is 57.5 secs Computing kpt #: 332 total cpu time spent up to now is 57.7 secs Computing kpt #: 333 total cpu time spent up to now is 57.9 secs Computing kpt #: 334 total cpu time spent up to now is 58.1 secs Computing kpt #: 335 total cpu time spent up to now is 58.3 secs Computing kpt #: 336 total cpu time spent up to now is 58.4 secs Computing kpt #: 337 total cpu time spent up to now is 58.6 secs Computing kpt #: 338 total cpu time spent up to now is 58.8 secs Computing kpt #: 339 total cpu time spent up to now is 59.0 secs Computing kpt #: 340 total cpu time spent up to now is 59.1 secs Computing kpt #: 341 total cpu time spent up to now is 59.3 secs Computing kpt #: 342 total cpu time spent up to now is 59.5 secs Computing kpt #: 343 total cpu time spent up to now is 59.7 secs Computing kpt #: 344 total cpu time spent up to now is 59.9 secs Computing kpt #: 345 total cpu time spent up to now is 60.0 secs Computing kpt #: 346 total cpu time spent up to now is 60.2 secs Computing kpt #: 347 total cpu time spent up to now is 60.3 secs Computing kpt #: 348 total cpu time spent up to now is 60.5 secs Computing kpt #: 349 total cpu time spent up to now is 60.7 secs Computing kpt #: 350 total cpu time spent up to now is 60.9 secs Computing kpt #: 351 total cpu time spent up to now is 61.0 secs Computing kpt #: 352 total cpu time spent up to now is 61.2 secs Computing kpt #: 353 total cpu time spent up to now is 61.4 secs Computing kpt #: 354 total cpu time spent up to now is 61.5 secs Computing kpt #: 355 total cpu time spent up to now is 61.7 secs Computing kpt #: 356 total cpu time spent up to now is 61.9 secs Computing kpt #: 357 total cpu time spent up to now is 62.0 secs Computing kpt #: 358 total cpu time spent up to now is 62.2 secs Computing kpt #: 359 total cpu time spent up to now is 62.4 secs Computing kpt #: 360 total cpu time spent up to now is 62.6 secs Computing kpt #: 361 total cpu time spent up to now is 62.7 secs Computing kpt #: 362 total cpu time spent up to now is 62.9 secs Computing kpt #: 363 total cpu time spent up to now is 63.1 secs Computing kpt #: 364 total cpu time spent up to now is 63.3 secs Computing kpt #: 365 total cpu time spent up to now is 63.4 secs Computing kpt #: 366 total cpu time spent up to now is 63.6 secs Computing kpt #: 367 total cpu time spent up to now is 63.7 secs Computing kpt #: 368 total cpu time spent up to now is 63.9 secs Computing kpt #: 369 total cpu time spent up to now is 64.0 secs Computing kpt #: 370 total cpu time spent up to now is 64.1 secs Computing kpt #: 371 total cpu time spent up to now is 64.3 secs Computing kpt #: 372 total cpu time spent up to now is 64.4 secs Computing kpt #: 373 total cpu time spent up to now is 64.5 secs Computing kpt #: 374 total cpu time spent up to now is 64.7 secs Computing kpt #: 375 total cpu time spent up to now is 64.8 secs Computing kpt #: 376 total cpu time spent up to now is 65.0 secs Computing kpt #: 377 total cpu time spent up to now is 65.1 secs Computing kpt #: 378 total cpu time spent up to now is 65.2 secs Computing kpt #: 379 total cpu time spent up to now is 65.4 secs Computing kpt #: 380 total cpu time spent up to now is 65.5 secs Computing kpt #: 381 total cpu time spent up to now is 65.7 secs Computing kpt #: 382 total cpu time spent up to now is 65.8 secs Computing kpt #: 383 total cpu time spent up to now is 66.0 secs Computing kpt #: 384 total cpu time spent up to now is 66.1 secs Computing kpt #: 385 total cpu time spent up to now is 66.3 secs Computing kpt #: 386 total cpu time spent up to now is 66.5 secs Computing kpt #: 387 total cpu time spent up to now is 66.7 secs Computing kpt #: 388 total cpu time spent up to now is 66.9 secs Computing kpt #: 389 total cpu time spent up to now is 67.0 secs Computing kpt #: 390 total cpu time spent up to now is 67.2 secs Computing kpt #: 391 total cpu time spent up to now is 67.3 secs Computing kpt #: 392 total cpu time spent up to now is 67.5 secs Computing kpt #: 393 total cpu time spent up to now is 67.6 secs Computing kpt #: 394 total cpu time spent up to now is 67.8 secs Computing kpt #: 395 total cpu time spent up to now is 67.9 secs Computing kpt #: 396 total cpu time spent up to now is 68.0 secs Computing kpt #: 397 total cpu time spent up to now is 68.2 secs Computing kpt #: 398 total cpu time spent up to now is 68.3 secs Computing kpt #: 399 total cpu time spent up to now is 68.5 secs Computing kpt #: 400 total cpu time spent up to now is 68.7 secs Computing kpt #: 401 total cpu time spent up to now is 68.9 secs Computing kpt #: 402 total cpu time spent up to now is 69.1 secs Computing kpt #: 403 total cpu time spent up to now is 69.3 secs Computing kpt #: 404 total cpu time spent up to now is 69.4 secs Computing kpt #: 405 total cpu time spent up to now is 69.6 secs Computing kpt #: 406 total cpu time spent up to now is 69.8 secs Computing kpt #: 407 total cpu time spent up to now is 70.0 secs Computing kpt #: 408 total cpu time spent up to now is 70.2 secs Computing kpt #: 409 total cpu time spent up to now is 70.4 secs Computing kpt #: 410 total cpu time spent up to now is 70.5 secs Computing kpt #: 411 total cpu time spent up to now is 70.7 secs Computing kpt #: 412 total cpu time spent up to now is 70.9 secs Computing kpt #: 413 total cpu time spent up to now is 71.1 secs Computing kpt #: 414 total cpu time spent up to now is 71.3 secs Computing kpt #: 415 total cpu time spent up to now is 71.5 secs Computing kpt #: 416 total cpu time spent up to now is 71.6 secs Computing kpt #: 417 total cpu time spent up to now is 71.8 secs Computing kpt #: 418 total cpu time spent up to now is 72.0 secs Computing kpt #: 419 total cpu time spent up to now is 72.2 secs Computing kpt #: 420 total cpu time spent up to now is 72.4 secs Computing kpt #: 421 total cpu time spent up to now is 72.5 secs Computing kpt #: 422 total cpu time spent up to now is 72.7 secs Computing kpt #: 423 total cpu time spent up to now is 72.8 secs Computing kpt #: 424 total cpu time spent up to now is 73.0 secs Computing kpt #: 425 total cpu time spent up to now is 73.2 secs Computing kpt #: 426 total cpu time spent up to now is 73.3 secs Computing kpt #: 427 total cpu time spent up to now is 73.5 secs Computing kpt #: 428 total cpu time spent up to now is 73.6 secs Computing kpt #: 429 total cpu time spent up to now is 73.8 secs Computing kpt #: 430 total cpu time spent up to now is 73.9 secs Computing kpt #: 431 total cpu time spent up to now is 74.1 secs ethr = 6.25E-08, avg # of iterations = 15.1 total cpu time spent up to now is 74.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -5.9498 -5.9498 -2.3760 -2.3760 0.9014 0.9014 8.2981 8.2981 8.3141 8.3141 9.4811 9.4811 9.6226 9.6226 9.6312 9.6312 14.4290 14.4290 15.8367 15.8367 16.2699 16.2699 16.3089 16.3089 k = 0.0085 0.0049-0.0000 ( 1373 PWs) bands (ev): -5.9485 -5.9485 -2.3750 -2.3748 0.9024 0.9026 8.2922 8.2926 8.3094 8.3094 9.4798 9.4802 9.6191 9.6197 9.6289 9.6290 14.4348 14.4350 15.8365 15.8386 16.2696 16.2710 16.3094 16.3094 k = 0.0169 0.0098-0.0000 ( 1369 PWs) bands (ev): -5.9448 -5.9448 -2.3719 -2.3715 0.9059 0.9061 8.2715 8.2723 8.2991 8.2992 9.4762 9.4772 9.6062 9.6076 9.6254 9.6256 14.4523 14.4528 15.8375 15.8419 16.2688 16.2720 16.3123 16.3127 k = 0.0254 0.0147-0.0000 ( 1371 PWs) bands (ev): -5.9385 -5.9385 -2.3666 -2.3661 0.9116 0.9119 8.2336 8.2347 8.2859 8.2861 9.4700 9.4719 9.5830 9.5854 9.6217 9.6219 14.4809 14.4816 15.8391 15.8459 16.2652 16.2706 16.3210 16.3218 k = 0.0339 0.0196-0.0000 ( 1365 PWs) bands (ev): -5.9298 -5.9298 -2.3592 -2.3585 0.9196 0.9201 8.1803 8.1817 8.2691 8.2692 9.4603 9.4637 9.5510 9.5550 9.6170 9.6172 14.5196 14.5205 15.8402 15.8495 16.2594 16.2669 16.3368 16.3377 k = 0.0424 0.0245-0.0000 ( 1365 PWs) bands (ev): -5.9186 -5.9186 -2.3497 -2.3488 0.9299 0.9305 8.1127 8.1143 8.2482 8.2483 9.4444 9.4506 9.5127 9.5196 9.6111 9.6112 14.5670 14.5681 15.8395 15.8515 16.2537 16.2634 16.3591 16.3599 k = 0.0508 0.0294-0.0000 ( 1361 PWs) bands (ev): -5.9049 -5.9049 -2.3381 -2.3370 0.9425 0.9432 8.0319 8.0339 8.2233 8.2234 9.4154 9.4245 9.4764 9.4863 9.6037 9.6038 14.6213 14.6224 15.8361 15.8507 16.2512 16.2632 16.3870 16.3878 k = 0.0593 0.0342-0.0000 ( 1361 PWs) bands (ev): -5.8887 -5.8887 -2.3243 -2.3230 0.9574 0.9582 7.9391 7.9413 8.1946 8.1947 9.3672 9.3754 9.4527 9.4618 9.5948 9.5949 14.6798 14.6809 15.8297 15.8464 16.2543 16.2682 16.4200 16.4208 k = 0.0678 0.0391-0.0000 ( 1361 PWs) bands (ev): -5.8700 -5.8700 -2.3085 -2.3070 0.9746 0.9755 7.8354 7.8377 8.1623 8.1624 9.3034 9.3100 9.4351 9.4426 9.5844 9.5845 14.7393 14.7402 15.8218 15.8399 16.2645 16.2800 16.4577 16.4584 k = 0.0763 0.0440-0.0000 ( 1359 PWs) bands (ev): -5.8488 -5.8488 -2.2906 -2.2889 0.9940 0.9950 7.7217 7.7243 8.1267 8.1268 9.2288 9.2343 9.4180 9.4247 9.5723 9.5723 14.7958 14.7962 15.8156 15.8342 16.2822 16.2986 16.4997 16.5003 k = 0.0847 0.0489-0.0000 ( 1359 PWs) bands (ev): -5.8252 -5.8252 -2.2706 -2.2687 1.0156 1.0168 7.5991 7.6019 8.0882 8.0882 9.1456 9.1504 9.3999 9.4060 9.5584 9.5585 14.8437 14.8441 15.8156 15.8340 16.3068 16.3239 16.5455 16.5461 k = 0.0932 0.0538-0.0000 ( 1359 PWs) bands (ev): -5.7991 -5.7991 -2.2485 -2.2465 1.0395 1.0408 7.4687 7.4717 8.0469 8.0469 9.0548 9.0593 9.3802 9.3861 9.5429 9.5430 14.8772 14.8788 15.8275 15.8448 16.3377 16.3550 16.5946 16.5952 k = 0.1017 0.0587-0.0000 ( 1363 PWs) bands (ev): -5.7706 -5.7706 -2.2245 -2.2223 1.0656 1.0670 7.3313 7.3345 8.0032 8.0032 8.9574 8.9617 9.3586 9.3644 9.5257 9.5258 14.8922 14.8952 15.8558 15.8714 16.3741 16.3914 16.6466 16.6471 k = 0.1102 0.0636-0.0000 ( 1359 PWs) bands (ev): -5.7396 -5.7396 -2.1984 -2.1960 1.0939 1.0954 7.1879 7.1912 7.9574 7.9574 8.8540 8.8581 9.3350 9.3408 9.5067 9.5068 14.8864 14.8911 15.9021 15.9159 16.4156 16.4328 16.7008 16.7013 k = 0.1186 0.0685-0.0000 ( 1365 PWs) bands (ev): -5.7061 -5.7061 -2.1704 -2.1678 1.1243 1.1259 7.0392 7.0427 7.9097 7.9098 8.7451 8.7491 9.3093 9.3152 9.4861 9.4862 14.8608 14.8671 15.9650 15.9768 16.4620 16.4791 16.7565 16.7571 k = 0.1271 0.0734-0.0000 ( 1367 PWs) bands (ev): -5.6703 -5.6703 -2.1404 -2.1376 1.1568 1.1585 6.8861 6.8896 7.8605 7.8605 8.6313 8.6353 9.2814 9.2873 9.4638 9.4639 14.8185 14.8260 16.0402 16.0503 16.5137 16.5305 16.8131 16.8136 k = 0.1356 0.0783-0.0000 ( 1367 PWs) bands (ev): -5.6320 -5.6320 -2.1085 -2.1055 1.1914 1.1932 6.7291 6.7328 7.8099 7.8099 8.5130 8.5169 9.2511 9.2572 9.4400 9.4401 14.7630 14.7715 16.1224 16.1307 16.5713 16.5877 16.8696 16.8702 k = 0.1441 0.0832-0.0000 ( 1365 PWs) bands (ev): -5.5913 -5.5913 -2.0747 -2.0715 1.2281 1.2300 6.5689 6.5727 7.7583 7.7583 8.3906 8.3946 9.2185 9.2247 9.4148 9.4149 14.6976 14.7068 16.2061 16.2125 16.6347 16.6507 16.9251 16.9260 k = 0.1525 0.0881-0.0000 ( 1365 PWs) bands (ev): -5.5482 -5.5482 -2.0390 -2.0357 1.2668 1.2688 6.4061 6.4101 7.7057 7.7058 8.2647 8.2687 9.1832 9.1896 9.3882 9.3883 14.6252 14.6348 16.2858 16.2901 16.7005 16.7161 16.9754 16.9799 k = 0.1610 0.0930-0.0000 ( 1365 PWs) bands (ev): -5.5027 -5.5027 -2.0016 -1.9981 1.3074 1.3095 6.2413 6.2454 7.6526 7.6526 8.1356 8.1396 9.1454 9.1519 9.3603 9.3604 14.5477 14.5576 16.3563 16.3580 16.7439 16.7581 16.9240 16.9279 k = 0.1695 0.0979-0.0000 ( 1365 PWs) bands (ev): -5.4549 -5.4549 -1.9624 -1.9587 1.3499 1.3520 6.0749 6.0791 7.5990 7.5990 8.0036 8.0077 9.1049 9.1116 9.3313 9.3314 14.4666 14.4767 16.4083 16.4096 16.7053 16.7121 16.9539 16.9545 k = 0.1780 0.1027-0.0000 ( 1365 PWs) bands (ev): -5.4047 -5.4047 -1.9216 -1.9177 1.3942 1.3964 5.9074 5.9118 7.5451 7.5451 7.8691 7.8732 9.0616 9.0685 9.3012 9.3013 14.3833 14.3934 16.4184 16.4235 16.6451 16.6470 17.0384 17.0397 k = 0.1864 0.1076-0.0000 ( 1367 PWs) bands (ev): -5.3522 -5.3521 -1.8791 -1.8750 1.4402 1.4425 5.7394 5.7438 7.4912 7.4912 7.7324 7.7365 9.0155 9.0226 9.2703 9.2704 14.2985 14.3086 16.3581 16.3649 16.6367 16.6374 17.1356 17.1367 k = 0.1949 0.1125-0.0000 ( 1367 PWs) bands (ev): -5.2974 -5.2973 -1.8351 -1.8308 1.4878 1.4902 5.5712 5.5758 7.4373 7.4373 7.5938 7.5979 8.9665 8.9737 9.2386 9.2387 14.2131 14.2231 16.2530 16.2594 16.6646 16.6662 17.1914 17.1928 k = 0.2034 0.1174-0.0000 ( 1367 PWs) bands (ev): -5.2403 -5.2402 -1.7896 -1.7852 1.5370 1.5394 5.4033 5.4080 7.3836 7.3836 7.4536 7.4577 8.9145 8.9219 9.2063 9.2064 14.1275 14.1374 16.1334 16.1393 16.7020 16.7046 17.2185 17.2193 k = 0.2119 0.1223-0.0000 ( 1365 PWs) bands (ev): -5.1809 -5.1808 -1.7428 -1.7381 1.5875 1.5900 5.2361 5.2410 7.3117 7.3161 7.3304 7.3306 8.8595 8.8671 9.1736 9.1736 14.0423 14.0520 16.0093 16.0148 16.7403 16.7437 17.2388 17.2394 k = 0.2203 0.1272-0.0000 ( 1365 PWs) bands (ev): -5.1193 -5.1191 -1.6946 -1.6898 1.6392 1.6417 5.0702 5.0753 7.1691 7.1733 7.2776 7.2777 8.8015 8.8092 9.1404 9.1405 13.9578 13.9674 15.8845 15.8897 16.7771 16.7810 17.2526 17.2532 k = 0.2288 0.1321-0.0000 ( 1359 PWs) bands (ev): -5.0554 -5.0553 -1.6454 -1.6404 1.6919 1.6944 4.9060 4.9112 7.0254 7.0297 7.2255 7.2255 8.7404 8.7483 9.1070 9.1071 13.8743 13.8837 15.7606 15.7657 16.8109 16.8151 17.2603 17.2608 k = 0.2373 0.1370-0.0000 ( 1363 PWs) bands (ev): -4.9894 -4.9892 -1.5951 -1.5899 1.7452 1.7478 4.7440 4.7494 6.8810 6.8853 7.1740 7.1741 8.6763 8.6843 9.0734 9.0735 13.7921 13.8013 15.6387 15.6435 16.8410 16.8453 17.2622 17.2627 k = 0.2458 0.1419-0.0000 ( 1363 PWs) bands (ev): -4.9212 -4.9211 -1.5439 -1.5386 1.7990 1.8015 4.5849 4.5906 6.7360 6.7404 7.1235 7.1235 8.6091 8.6173 9.0399 9.0400 13.7114 13.7203 15.5194 15.5241 16.8665 16.8708 17.2588 17.2593 k = 0.2542 0.1468-0.0000 ( 1363 PWs) bands (ev): -4.8510 -4.8508 -1.4921 -1.4866 1.8527 1.8552 4.4294 4.4353 6.5908 6.5952 7.0738 7.0738 8.5390 8.5473 9.0065 9.0066 13.6322 13.6410 15.4032 15.4077 16.8869 16.8909 17.2507 17.2512 k = 0.2627 0.1517-0.0000 ( 1369 PWs) bands (ev): -4.7786 -4.7784 -1.4397 -1.4340 1.9059 1.9083 4.2782 4.2844 6.4455 6.4498 7.0252 7.0252 8.4659 8.4743 8.9733 8.9734 13.5549 13.5634 15.2906 15.2949 16.9015 16.9051 17.2385 17.2390 k = 0.2712 0.1566-0.0000 ( 1367 PWs) bands (ev): -4.7043 -4.7040 -1.3871 -1.3813 1.9577 1.9601 4.1324 4.1389 6.3003 6.3046 6.9777 6.9777 8.3899 8.3984 8.9404 8.9405 13.4795 13.4877 15.1817 15.1859 16.9101 16.9132 17.2228 17.2231 k = 0.2797 0.1615-0.0000 ( 1371 PWs) bands (ev): -4.6279 -4.6277 -1.3345 -1.3284 2.0074 2.0096 3.9932 4.0000 6.1553 6.1596 6.9314 6.9314 8.3111 8.3198 8.9080 8.9080 13.4061 13.4140 15.0769 15.0809 16.9126 16.9150 17.2040 17.2043 k = 0.2881 0.1664-0.0000 ( 1375 PWs) bands (ev): -4.5497 -4.5494 -1.2821 -1.2759 2.0538 2.0558 3.8621 3.8692 6.0107 6.0150 6.8863 6.8863 8.2297 8.2384 8.8761 8.8761 13.3348 13.3424 14.9763 14.9802 16.9094 16.9111 17.1829 17.1831 k = 0.2966 0.1712-0.0000 ( 1377 PWs) bands (ev): -4.4696 -4.4693 -1.2304 -1.2241 2.0952 2.0970 3.7409 3.7484 5.8668 5.8710 6.8426 6.8426 8.1458 8.1546 8.8448 8.8448 13.2656 13.2730 14.8801 14.8838 16.9008 16.9019 17.1598 17.1600 k = 0.3051 0.1761-0.0000 ( 1369 PWs) bands (ev): -4.3876 -4.3873 -1.1797 -1.1732 2.1299 2.1314 3.6320 3.6399 5.7237 5.7279 6.8002 6.8003 8.0596 8.0684 8.8142 8.8142 13.1987 13.2058 14.7884 14.7919 16.8878 16.8882 17.1353 17.1354 k = 0.3136 0.1810-0.0000 ( 1365 PWs) bands (ev): -4.3040 -4.3037 -1.1304 -1.1238 2.1555 2.1568 3.5380 3.5464 5.5816 5.5857 6.7594 6.7594 7.9711 7.9800 8.7844 8.7844 13.1342 13.1410 14.7012 14.7046 16.8708 16.8710 17.1097 17.1098 k = 0.3220 0.1859-0.0000 ( 1368 PWs) bands (ev): -4.2188 -4.2184 -1.0831 -1.0763 2.1697 2.1707 3.4617 3.4705 5.4407 5.4447 6.7200 6.7200 7.8807 7.8896 8.7554 8.7554 13.0719 13.0785 14.6186 14.6218 16.8506 16.8512 17.0835 17.0836 k = 0.3305 0.1908-0.0000 ( 1368 PWs) bands (ev): -4.1321 -4.1317 -1.0383 -1.0314 2.1705 2.1713 3.4056 3.4148 5.3012 5.3052 6.6821 6.6821 7.7886 7.7974 8.7273 8.7273 13.0121 13.0184 14.5405 14.5436 16.8283 16.8293 17.0569 17.0570 k = 0.3390 0.1957-0.0000 ( 1368 PWs) bands (ev): -4.0440 -4.0435 -0.9967 -0.9897 2.1572 2.1579 3.3709 3.3804 5.1634 5.1672 6.6459 6.6459 7.6950 7.7038 8.7002 8.7003 12.9548 12.9608 14.4671 14.4699 16.8045 16.8059 17.0304 17.0304 k = 0.3475 0.2006-0.0000 ( 1368 PWs) bands (ev): -3.9547 -3.9541 -0.9590 -0.9519 2.1306 2.1313 3.3574 3.3670 5.0275 5.0312 6.6112 6.6113 7.6003 7.6090 8.6742 8.6742 12.9001 12.9057 14.3981 14.4008 16.7799 16.7815 17.0040 17.0040 k = 0.3559 0.2055-0.0000 ( 1368 PWs) bands (ev): -3.8642 -3.8636 -0.9259 -0.9187 2.0933 2.0941 3.3630 3.3727 4.8938 4.8973 6.5783 6.5783 7.5046 7.5133 8.6493 8.6493 12.8479 12.8532 14.3335 14.3361 16.7550 16.7568 16.9781 16.9781 k = 0.3644 0.2104-0.0000 ( 1372 PWs) bands (ev): -3.7728 -3.7722 -0.8981 -0.8910 2.0490 2.0499 3.3845 3.3942 4.7626 4.7660 6.5471 6.5471 7.4085 7.4170 8.6256 8.6256 12.7984 12.8034 14.2734 14.2758 16.7301 16.7320 16.9529 16.9529 k = 0.3729 0.2153-0.0000 ( 1378 PWs) bands (ev): -3.6807 -3.6801 -0.8766 -0.8695 2.0017 2.0026 3.4185 3.4281 4.6345 4.6376 6.5176 6.5176 7.3122 7.3206 8.6030 8.6030 12.7516 12.7563 14.2175 14.2198 16.7056 16.7076 16.9284 16.9285 k = 0.3814 0.2202-0.0000 ( 1378 PWs) bands (ev): -3.5882 -3.5875 -0.8619 -0.8550 1.9547 1.9558 3.4616 3.4712 4.5099 4.5127 6.4899 6.4899 7.2162 7.2245 8.5817 8.5818 12.7076 12.7119 14.1659 14.1680 16.6818 16.6838 16.9050 16.9051 k = 0.3898 0.2251-0.0000 ( 1382 PWs) bands (ev): -3.4955 -3.4947 -0.8548 -0.8480 1.9112 1.9123 3.5107 3.5203 4.3897 4.3921 6.4639 6.4640 7.1210 7.1291 8.5617 8.5617 12.6663 12.6704 14.1184 14.1203 16.6590 16.6610 16.8827 16.8828 k = 0.3983 0.2300-0.0000 ( 1382 PWs) bands (ev): -3.4030 -3.4022 -0.8556 -0.8490 1.8733 1.8744 3.5628 3.5725 4.2751 4.2770 6.4399 6.4399 7.0270 7.0349 8.5431 8.5431 12.6280 12.6317 14.0748 14.0766 16.6373 16.6392 16.8617 16.8617 k = 0.4068 0.2349-0.0000 ( 1378 PWs) bands (ev): -3.3112 -3.3104 -0.8643 -0.8580 1.8426 1.8436 3.6142 3.6242 4.1684 4.1696 6.4176 6.4177 6.9350 6.9426 8.5258 8.5258 12.5925 12.5959 14.0352 14.0368 16.6169 16.6187 16.8420 16.8421 k = 0.4153 0.2397-0.0000 ( 1378 PWs) bands (ev): -3.2206 -3.2197 -0.8810 -0.8750 1.8199 1.8207 3.6593 3.6697 4.0744 4.0747 6.3972 6.3973 6.8456 6.8529 8.5099 8.5099 12.5600 12.5631 13.9994 14.0009 16.5979 16.5996 16.8238 16.8238 k = 0.4237 0.2446-0.0000 ( 1376 PWs) bands (ev): -3.1319 -3.1310 -0.9049 -0.8993 1.8053 1.8060 3.6868 3.6974 4.0028 4.0034 6.3787 6.3788 6.7596 6.7665 8.4954 8.4954 12.5305 12.5332 13.9674 13.9687 16.5805 16.5821 16.8071 16.8071 k = 0.4322 0.2495-0.0000 ( 1376 PWs) bands (ev): -3.0458 -3.0449 -0.9350 -0.9299 1.7985 1.7991 3.6795 3.6892 3.9720 3.9722 6.3621 6.3622 6.6778 6.6843 8.4824 8.4824 12.5039 12.5064 13.9390 13.9401 16.5647 16.5661 16.7920 16.7920 k = 0.4407 0.2544-0.0000 ( 1376 PWs) bands (ev): -2.9635 -2.9626 -0.9700 -0.9654 1.7987 1.7991 3.6352 3.6428 3.9827 3.9837 6.3474 6.3475 6.6013 6.6072 8.4709 8.4709 12.4805 12.4826 13.9141 13.9151 16.5506 16.5519 16.7785 16.7785 k = 0.4492 0.2593-0.0000 ( 1376 PWs) bands (ev): -2.8862 -2.8852 -1.0080 -1.0039 1.8046 1.8047 3.5732 3.5791 4.0151 4.0171 6.3347 6.3348 6.5312 6.5365 8.4609 8.4609 12.4601 12.4620 13.8927 13.8935 16.5382 16.5394 16.7668 16.7668 k = 0.4576 0.2642-0.0000 ( 1376 PWs) bands (ev): -2.8154 -2.8145 -1.0469 -1.0433 1.8144 1.8144 3.5092 3.5138 4.0539 4.0561 6.3238 6.3240 6.4687 6.4733 8.4524 8.4524 12.4429 12.4444 13.8747 13.8754 16.5278 16.5287 16.7567 16.7568 k = 0.4661 0.2691-0.0000 ( 1380 PWs) bands (ev): -2.7530 -2.7522 -1.0841 -1.0812 1.8263 1.8264 3.4508 3.4543 4.0914 4.0935 6.3149 6.3151 6.4152 6.4189 8.4454 8.4454 12.4288 12.4300 13.8601 13.8607 16.5191 16.5199 16.7485 16.7485 k = 0.4746 0.2740-0.0000 ( 1380 PWs) bands (ev): -2.7010 -2.7004 -1.1170 -1.1147 1.8383 1.8385 3.4019 3.4045 4.1238 4.1256 6.3079 6.3081 6.3719 6.3748 8.4399 8.4399 12.4178 12.4187 13.8488 13.8492 16.5124 16.5130 16.7420 16.7421 k = 0.4831 0.2789-0.0000 ( 1380 PWs) bands (ev): -2.6617 -2.6612 -1.1429 -1.1414 1.8487 1.8488 3.3652 3.3669 4.1486 4.1499 6.3028 6.3030 6.3403 6.3422 8.4360 8.4360 12.4100 12.4106 13.8408 13.8410 16.5077 16.5081 16.7374 16.7374 k = 0.4915 0.2838-0.0000 ( 1380 PWs) bands (ev): -2.6371 -2.6369 -1.1594 -1.1586 1.8556 1.8557 3.3426 3.3434 4.1643 4.1650 6.2994 6.2996 6.3214 6.3222 8.4337 8.4337 12.4054 12.4057 13.8360 13.8361 16.5048 16.5050 16.7347 16.7347 k = 0.5000 0.2887-0.0000 ( 1372 PWs) bands (ev): -2.6286 -2.6286 -1.1648 -1.1648 1.8581 1.8581 3.3352 3.3352 4.1699 4.1699 6.2982 6.2982 6.3154 6.3154 8.4329 8.4329 12.4040 12.4040 13.8344 13.8344 16.5040 16.5040 16.7337 16.7337 k = 0.5000 0.2887-0.0000 ( 1372 PWs) bands (ev): -2.6286 -2.6286 -1.1648 -1.1648 1.8581 1.8581 3.3352 3.3352 4.1699 4.1699 6.2982 6.2982 6.3154 6.3154 8.4329 8.4329 12.4040 12.4040 13.8344 13.8344 16.5040 16.5040 16.7337 16.7337 k = 0.4952 0.2969-0.0000 ( 1380 PWs) bands (ev): -2.6276 -2.6276 -1.1645 -1.1644 1.8592 1.8593 3.3359 3.3359 4.1707 4.1707 6.2906 6.2913 6.3148 6.3150 8.4269 8.4271 12.4141 12.4145 13.8307 13.8310 16.4979 16.5004 16.7461 16.7470 k = 0.4905 0.3052-0.0000 ( 1384 PWs) bands (ev): -2.6245 -2.6244 -1.1634 -1.1633 1.8625 1.8629 3.3380 3.3381 4.1731 4.1732 6.2679 6.2693 6.3141 6.3144 8.4090 8.4095 12.4447 12.4456 13.8198 13.8203 16.4866 16.4910 16.7806 16.7818 k = 0.4857 0.3134-0.0000 ( 1384 PWs) bands (ev): -2.6192 -2.6191 -1.1616 -1.1613 1.8681 1.8687 3.3416 3.3417 4.1772 4.1773 6.2304 6.2325 6.3133 6.3137 8.3797 8.3804 12.4954 12.4967 13.8015 13.8021 16.4771 16.4829 16.8301 16.8311 k = 0.4810 0.3217-0.0000 ( 1380 PWs) bands (ev): -2.6119 -2.6117 -1.1590 -1.1587 1.8760 1.8768 3.3466 3.3467 4.1828 4.1830 6.1791 6.1819 6.3124 6.3130 8.3394 8.3403 12.5652 12.5670 13.7754 13.7762 16.4746 16.4813 16.8893 16.8900 k = 0.4762 0.3299-0.0000 ( 1380 PWs) bands (ev): -2.6024 -2.6022 -1.1558 -1.1554 1.8862 1.8872 3.3530 3.3532 4.1899 4.1901 6.1153 6.1187 6.3113 6.3120 8.2885 8.2896 12.6532 12.6554 13.7414 13.7422 16.4819 16.4893 16.9552 16.9553 k = 0.4714 0.3382-0.0000 ( 1380 PWs) bands (ev): -2.5909 -2.5907 -1.1519 -1.1514 1.8987 1.8998 3.3608 3.3609 4.1983 4.1987 6.0401 6.0442 6.3098 6.3106 8.2278 8.2290 12.7582 12.7607 13.6992 13.7001 16.5005 16.5085 17.0255 17.0259 k = 0.4667 0.3464-0.0000 ( 1374 PWs) bands (ev): -2.5773 -2.5770 -1.1474 -1.1469 1.9134 1.9147 3.3698 3.3700 4.2080 4.2085 5.9552 5.9599 6.3080 6.3089 8.1579 8.1594 12.8787 12.8816 13.6489 13.6498 16.5311 16.5394 17.0995 17.1004 k = 0.4619 0.3547-0.0000 ( 1380 PWs) bands (ev): -2.5616 -2.5613 -1.1425 -1.1418 1.9304 1.9319 3.3801 3.3803 4.2187 4.2193 5.8620 5.8674 6.3056 6.3067 8.0798 8.0815 13.0136 13.0167 13.5909 13.5916 16.5733 16.5819 17.1768 17.1782 k = 0.4571 0.3629-0.0000 ( 1384 PWs) bands (ev): -2.5439 -2.5435 -1.1371 -1.1363 1.9496 1.9513 3.3917 3.3919 4.2301 4.2309 5.7622 5.7682 6.3027 6.3039 7.9943 7.9961 13.1615 13.1648 13.5256 13.5262 16.6265 16.6353 17.2573 17.2591 k = 0.4524 0.3712-0.0000 ( 1384 PWs) bands (ev): -2.5241 -2.5237 -1.1313 -1.1305 1.9711 1.9730 3.4043 3.4045 4.2419 4.2429 5.6575 5.6642 6.2991 6.3005 7.9023 7.9041 13.3210 13.3245 13.4538 13.4542 16.6894 16.6982 17.3410 17.3432 k = 0.4476 0.3794-0.0000 ( 1384 PWs) bands (ev): -2.5022 -2.5018 -1.1253 -1.1244 1.9948 1.9969 3.4179 3.4182 4.2535 4.2547 5.5496 5.5570 6.2947 6.2962 7.8045 7.8065 13.3764 13.3766 13.4909 13.4946 16.7603 16.7692 17.4283 17.4307 k = 0.4429 0.3876-0.0000 ( 1384 PWs) bands (ev): -2.4784 -2.4779 -1.1192 -1.1182 2.0207 2.0230 3.4325 3.4328 4.2640 4.2655 5.4406 5.4486 6.2894 6.2910 7.7019 7.7040 13.2943 13.2943 13.6701 13.6740 16.8376 16.8464 17.5197 17.5222 k = 0.4381 0.3959-0.0000 ( 1384 PWs) bands (ev): -2.4525 -2.4520 -1.1131 -1.1121 2.0489 2.0513 3.4479 3.4482 4.2722 4.2742 5.3325 5.3414 6.2830 6.2848 7.5954 7.5974 13.2084 13.2086 13.8575 13.8615 16.9193 16.9280 17.6155 17.6182 k = 0.4333 0.4041-0.0000 ( 1384 PWs) bands (ev): -2.4247 -2.4241 -1.1072 -1.1060 2.0792 2.0818 3.4640 3.4642 4.2766 4.2790 5.2283 5.2379 6.2754 6.2773 7.4856 7.4877 13.1198 13.1202 14.0521 14.0562 17.0035 17.0120 17.7164 17.7190 k = 0.4286 0.4124-0.0000 ( 1376 PWs) bands (ev): -2.3949 -2.3943 -1.1016 -1.1003 2.1117 2.1145 3.4805 3.4808 4.2747 4.2775 5.1311 5.1415 6.2664 6.2685 7.3734 7.3755 13.0295 13.0301 14.2530 14.2571 17.0886 17.0970 17.8224 17.8250 k = 0.4238 0.4206-0.0000 ( 1380 PWs) bands (ev): -2.3632 -2.3625 -1.0965 -1.0952 2.1463 2.1493 3.4974 3.4976 4.2632 4.2665 5.0452 5.0563 6.2559 6.2581 7.2596 7.2616 12.9384 12.9391 14.4592 14.4635 17.1732 17.1814 17.9337 17.9361 k = 0.4190 0.4289-0.0000 ( 1380 PWs) bands (ev): -2.3295 -2.3288 -1.0922 -1.0908 2.1830 2.1862 3.5143 3.5145 4.2387 4.2421 4.9750 4.9866 6.2436 6.2459 7.1449 7.1469 12.8475 12.8483 14.6701 14.6743 17.2564 17.2643 18.0497 18.0519 k = 0.4143 0.4371-0.0000 ( 1384 PWs) bands (ev): -2.2940 -2.2932 -1.0888 -1.0873 2.2217 2.2251 3.5311 3.5313 4.1984 4.2016 4.9242 4.9359 6.2295 6.2319 7.0301 7.0319 12.7574 12.7583 14.8846 14.8889 17.3375 17.3451 18.1696 18.1716 k = 0.4095 0.4454-0.0000 ( 1380 PWs) bands (ev): -2.2567 -2.2558 -1.0866 -1.0850 2.2625 2.2661 3.5474 3.5476 4.1417 4.1443 4.8941 4.9055 6.2132 6.2158 6.9159 6.9176 12.6689 12.6699 15.1021 15.1064 17.4162 17.4235 18.2923 18.2941 k = 0.4048 0.4536-0.0000 ( 1380 PWs) bands (ev): -2.2175 -2.2166 -1.0859 -1.0842 2.3052 2.3090 3.5629 3.5630 4.0709 4.0727 4.8830 4.8938 6.1947 6.1974 6.8031 6.8046 12.5828 12.5839 15.3218 15.3260 17.4926 17.4996 18.4162 18.4177 k = 0.4000 0.4619-0.0000 ( 1384 PWs) bands (ev): -2.1766 -2.1756 -1.0870 -1.0851 2.3498 2.3538 3.5772 3.5773 3.9899 3.9908 4.8875 4.8977 6.1738 6.1765 6.6924 6.6937 12.4997 12.5008 15.5427 15.5469 17.5669 17.5735 18.5396 18.5409 k = 0.3952 0.4701-0.0000 ( 1384 PWs) bands (ev): -2.1340 -2.1329 -1.0900 -1.0881 2.3962 2.4003 3.5899 3.5899 3.9030 3.9030 4.9039 4.9136 6.1502 6.1529 6.5846 6.5856 12.4201 12.4212 15.7640 15.7681 17.6391 17.6454 18.6607 18.6616 k = 0.3905 0.4784-0.0000 ( 1384 PWs) bands (ev): -2.0896 -2.0885 -1.0955 -1.0935 2.4442 2.4485 3.6004 3.6005 3.8128 3.8135 4.9295 4.9386 6.1238 6.1265 6.4806 6.4813 12.3445 12.3456 15.9846 15.9886 17.7097 17.7155 18.7773 18.7781 k = 0.3857 0.4866-0.0000 ( 1380 PWs) bands (ev): -2.0437 -2.0425 -1.1036 -1.1015 2.4936 2.4981 3.6082 3.6083 3.7230 3.7244 4.9621 4.9708 6.0944 6.0970 6.3813 6.3815 12.2736 12.2746 16.2035 16.2074 17.7788 17.7843 18.8875 18.8882 k = 0.3810 0.4949-0.0000 ( 1384 PWs) bands (ev): -1.9962 -1.9949 -1.1148 -1.1126 2.5443 2.5489 3.6127 3.6128 3.6361 3.6380 5.0002 5.0085 6.0619 6.0644 6.2870 6.2874 12.2075 12.2085 16.4192 16.4229 17.8468 17.8518 18.9894 18.9900 k = 0.3762 0.5031-0.0000 ( 1386 PWs) bands (ev): -1.9473 -1.9459 -1.1294 -1.1271 2.5957 2.6005 3.5533 3.5559 3.6134 3.6139 5.0427 5.0508 6.0263 6.0285 6.1988 6.1999 12.1469 12.1478 16.6301 16.6337 17.9138 17.9184 19.0178 19.0182 k = 0.3714 0.5114-0.0000 ( 1386 PWs) bands (ev): -1.8969 -1.8954 -1.1476 -1.1452 2.6473 2.6523 3.4772 3.4802 3.6095 3.6100 5.0891 5.0970 5.9874 5.9892 6.1177 6.1195 12.0919 12.0927 16.8343 16.8376 17.9799 17.9841 18.9555 18.9559 k = 0.3667 0.5196-0.0000 ( 1386 PWs) bands (ev): -1.8452 -1.8436 -1.1698 -1.1674 2.6984 2.7034 3.4092 3.4125 3.6004 3.6011 5.1388 5.1465 5.9452 5.9468 6.0444 6.0470 12.0429 12.0436 17.0292 17.0322 18.0453 18.0490 18.8923 18.8925 k = 0.3619 0.5279-0.0000 ( 1396 PWs) bands (ev): -1.7923 -1.7906 -1.1963 -1.1939 2.7473 2.7524 3.3516 3.3550 3.5857 3.5865 5.1914 5.1989 5.8999 5.9014 5.9796 5.9827 12.0001 12.0007 17.2116 17.2142 18.1101 18.1133 18.8286 18.8287 k = 0.3571 0.5361-0.0000 ( 1396 PWs) bands (ev): -1.7382 -1.7364 -1.2273 -1.2248 2.7922 2.7971 3.3070 3.3103 3.5648 3.5657 5.2466 5.2541 5.8513 5.8535 5.9241 5.9269 11.9636 11.9642 17.3773 17.3796 18.1742 18.1769 18.7652 18.7654 k = 0.3524 0.5444-0.0000 ( 1396 PWs) bands (ev): -1.6831 -1.6812 -1.2630 -1.2606 2.8300 2.8344 3.2791 3.2820 3.5375 3.5386 5.3043 5.3117 5.7993 5.8028 5.8784 5.8803 11.9337 11.9342 17.5215 17.5233 18.2374 18.2396 18.7030 18.7033 k = 0.3476 0.5526-0.0000 ( 1396 PWs) bands (ev): -1.6272 -1.6251 -1.3037 -1.3012 2.8577 2.8612 3.2713 3.2733 3.5037 3.5049 5.3642 5.3716 5.7437 5.7486 5.8432 5.8441 11.9105 11.9108 17.6386 17.6399 18.2997 18.3014 18.6428 18.6433 k = 0.3429 0.5609-0.0000 ( 1396 PWs) bands (ev): -1.5705 -1.5682 -1.3492 -1.3467 2.8738 2.8761 3.2853 3.2861 3.4636 3.4649 5.4262 5.4336 5.6845 5.6905 5.8184 5.8188 11.8939 11.8941 17.7234 17.7242 18.3607 18.3617 18.5851 18.5857 k = 0.3381 0.5691-0.0000 ( 1400 PWs) bands (ev): -1.5132 -1.5108 -1.3997 -1.3973 2.8804 2.8814 3.3184 3.3189 3.4175 3.4189 5.4902 5.4976 5.6221 5.6287 5.8039 5.8040 11.8839 11.8840 17.7733 17.7736 18.4198 18.4201 18.5298 18.5304 k = 0.3333 0.5774-0.0000 ( 1398 PWs) bands (ev): -1.4594 -1.4544 -1.4513 -1.4513 2.8819 2.8819 3.3638 3.3668 3.3680 3.3680 5.5508 5.5618 5.5618 5.5653 5.7992 5.7992 11.8807 11.8807 17.7891 17.7891 18.4752 18.4761 18.4762 18.4762 k = 0.3333 0.5774-0.0000 ( 1398 PWs) bands (ev): -1.4594 -1.4544 -1.4513 -1.4513 2.8819 2.8819 3.3638 3.3668 3.3680 3.3680 5.5508 5.5618 5.5618 5.5653 5.7992 5.7992 11.8807 11.8807 17.7891 17.7891 18.4752 18.4761 18.4762 18.4762 k = 0.3285 0.5690-0.0000 ( 1398 PWs) bands (ev): -1.5167 -1.5141 -1.3964 -1.3939 2.8818 2.8826 3.3087 3.3103 3.4252 3.4275 5.4867 5.4944 5.6252 5.6323 5.8038 5.8039 11.8840 11.8841 17.7750 17.7751 18.4205 18.4207 18.5276 18.5289 k = 0.3237 0.5606-0.0000 ( 1402 PWs) bands (ev): -1.5827 -1.5802 -1.3377 -1.3349 2.8843 2.8856 3.2476 3.2492 3.4923 3.4953 5.4146 5.4225 5.6955 5.7027 5.8174 5.8176 11.8940 11.8942 17.7373 17.7375 18.3635 18.3637 18.5724 18.5747 k = 0.3188 0.5522-0.0000 ( 1398 PWs) bands (ev): -1.6532 -1.6508 -1.2793 -1.2763 2.8912 2.8929 3.1835 3.1850 3.5652 3.5687 5.3401 5.3481 5.7675 5.7748 5.8392 5.8396 11.9106 11.9110 17.6826 17.6826 18.3041 18.3046 18.6062 18.6096 k = 0.3140 0.5439-0.0000 ( 1398 PWs) bands (ev): -1.7280 -1.7257 -1.2213 -1.2181 2.9036 2.9056 3.1173 3.1187 3.6425 3.6464 5.2632 5.2713 5.8406 5.8478 5.8690 5.8696 11.9337 11.9341 17.6156 17.6157 18.2423 18.2432 18.6235 18.6279 k = 0.3092 0.5355-0.0000 ( 1390 PWs) bands (ev): -1.8068 -1.8046 -1.1643 -1.1608 2.9220 2.9242 3.0499 3.0512 3.7234 3.7276 5.1843 5.1925 5.9021 5.9035 5.9188 5.9253 11.9630 11.9635 17.5402 17.5405 18.1785 18.1797 18.6192 18.6242 k = 0.3043 0.5271-0.0000 ( 1386 PWs) bands (ev): -1.8892 -1.8870 -1.1084 -1.1047 2.9467 2.9487 2.9826 2.9836 3.8074 3.8118 5.1037 5.1121 5.9455 5.9463 5.9941 6.0013 11.9985 11.9990 17.4589 17.4594 18.1132 18.1147 18.5915 18.5968 k = 0.2995 0.5188-0.0000 ( 1390 PWs) bands (ev): -1.9748 -1.9728 -1.0542 -1.0503 2.9154 2.9166 2.9775 2.9801 3.8940 3.8987 5.0218 5.0302 5.9933 5.9942 6.0719 6.0791 12.0398 12.0404 17.3737 17.3744 18.0469 18.0486 18.5439 18.5490 k = 0.2947 0.5104-0.0000 ( 1394 PWs) bands (ev): -2.0634 -2.0614 -1.0020 -0.9978 2.8503 2.8513 3.0145 3.0170 3.9831 3.9879 4.9387 4.9471 6.0459 6.0469 6.1511 6.1584 12.0869 12.0875 17.2858 17.2868 17.9799 17.9820 18.4817 18.4866 k = 0.2899 0.5020-0.0000 ( 1394 PWs) bands (ev): -2.1544 -2.1526 -0.9523 -0.9478 2.7877 2.7884 3.0573 3.0598 4.0743 4.0793 4.8548 4.8633 6.1030 6.1040 6.2314 6.2388 12.1394 12.1402 17.1962 17.1975 17.9128 17.9151 18.4099 18.4146 k = 0.2850 0.4937-0.0000 ( 1394 PWs) bands (ev): -2.2477 -2.2459 -0.9055 -0.9008 2.7283 2.7288 3.1059 3.1084 4.1676 4.1728 4.7705 4.7791 6.1640 6.1651 6.3129 6.3203 12.1973 12.1981 17.1058 17.1073 17.8458 17.8484 18.3319 18.3363 k = 0.2802 0.4853-0.0000 ( 1394 PWs) bands (ev): -2.3428 -2.3411 -0.8622 -0.8572 2.6728 2.6731 3.1599 3.1624 4.2628 4.2681 4.6861 4.6948 6.2287 6.2298 6.3953 6.4027 12.2603 12.2611 17.0150 17.0167 17.7794 17.7822 18.2498 18.2541 k = 0.2754 0.4769-0.0000 ( 1390 PWs) bands (ev): -2.4393 -2.4377 -0.8229 -0.8176 2.6221 2.6221 3.2191 3.2216 4.3597 4.3651 4.6020 4.6107 6.2966 6.2978 6.4787 6.4861 12.3282 12.3290 16.9243 16.9263 17.7137 17.7168 18.1654 18.1695 k = 0.2705 0.4686-0.0000 ( 1386 PWs) bands (ev): -2.5371 -2.5356 -0.7880 -0.7825 2.5763 2.5765 3.2833 3.2857 4.4584 4.4639 4.5186 4.5274 6.3674 6.3686 6.5628 6.5703 12.4007 12.4016 16.8342 16.8365 17.6491 17.6524 18.0796 18.0836 k = 0.2657 0.4602-0.0000 ( 1386 PWs) bands (ev): -2.6358 -2.6343 -0.7582 -0.7523 2.5362 2.5366 3.3522 3.3545 4.4364 4.4452 4.5587 4.5643 6.4408 6.4421 6.6477 6.6552 12.4778 12.4787 16.7450 16.7475 17.5857 17.5894 17.9932 17.9971 k = 0.2609 0.4518-0.0000 ( 1382 PWs) bands (ev): -2.7351 -2.7337 -0.7338 -0.7277 2.5021 2.5028 3.4255 3.4278 4.3558 4.3646 4.6605 4.6661 6.5167 6.5179 6.7332 6.7407 12.5591 12.5601 16.6569 16.6598 17.5239 17.5278 17.9068 17.9106 k = 0.2560 0.4435-0.0000 ( 1382 PWs) bands (ev): -2.8348 -2.8335 -0.7152 -0.7088 2.4743 2.4752 3.5031 3.5053 4.2774 4.2863 4.7636 4.7693 6.5946 6.5959 6.8191 6.8266 12.6445 12.6455 16.5703 16.5734 17.4638 17.4680 17.8209 17.8246 k = 0.2512 0.4351-0.0000 ( 1382 PWs) bands (ev): -2.9346 -2.9334 -0.7027 -0.6961 2.4527 2.4538 3.5847 3.5869 4.2018 4.2108 4.8681 4.8739 6.6744 6.6757 6.9054 6.9130 12.7338 12.7348 16.4853 16.4887 17.4056 17.4100 17.7358 17.7394 k = 0.2464 0.4267-0.0000 ( 1378 PWs) bands (ev): -3.0344 -3.0333 -0.6965 -0.6896 2.4371 2.4383 3.6701 3.6722 4.1299 4.1388 4.9739 4.9797 6.7559 6.7572 6.9920 6.9996 12.8268 12.8278 16.4021 16.4058 17.3494 17.3542 17.6518 17.6554 k = 0.2415 0.4184-0.0000 ( 1374 PWs) bands (ev): -3.1339 -3.1329 -0.6966 -0.6896 2.4268 2.4281 3.7590 3.7611 4.0624 4.0714 5.0808 5.0866 6.8389 6.8402 7.0787 7.0863 12.9232 12.9242 16.3210 16.3250 17.2956 17.3007 17.5692 17.5727 k = 0.2367 0.4100-0.0000 ( 1374 PWs) bands (ev): -3.2330 -3.2320 -0.7030 -0.6959 2.4211 2.4226 3.8513 3.8535 4.0004 4.0093 5.1888 5.1946 6.9232 6.9245 7.1655 7.1730 13.0229 13.0239 16.2421 16.2464 17.2442 17.2496 17.4882 17.4917 k = 0.2319 0.4016-0.0000 ( 1378 PWs) bands (ev): -3.3315 -3.3306 -0.7155 -0.7083 2.4189 2.4203 3.9399 3.9488 3.9521 3.9543 5.2977 5.3036 7.0085 7.0098 7.2521 7.2596 13.1257 13.1267 16.1655 16.1701 17.1954 17.2012 17.4091 17.4125 k = 0.2271 0.3933-0.0000 ( 1374 PWs) bands (ev): -3.4292 -3.4283 -0.7339 -0.7266 2.4186 2.4201 3.8971 3.9065 4.0462 4.0478 5.4075 5.4134 7.0948 7.0961 7.3385 7.3460 13.2313 13.2323 16.0914 16.0964 17.1494 17.1555 17.3321 17.3354 k = 0.2222 0.3849-0.0000 ( 1370 PWs) bands (ev): -3.5260 -3.5252 -0.7577 -0.7504 2.4186 2.4201 3.8593 3.8686 4.1477 4.1494 5.5181 5.5240 7.1819 7.1832 7.4245 7.4320 13.3396 13.3405 16.0200 16.0253 17.1063 17.1128 17.2572 17.2605 k = 0.2174 0.3765-0.0000 ( 1374 PWs) bands (ev): -3.6219 -3.6211 -0.7866 -0.7792 2.4171 2.4186 3.8324 3.8417 4.2521 4.2537 5.6294 5.6352 7.2695 7.2708 7.5100 7.5175 13.4502 13.4511 15.9514 15.9570 17.0661 17.0730 17.1847 17.1880 k = 0.2126 0.3682-0.0000 ( 1374 PWs) bands (ev): -3.7165 -3.7159 -0.8200 -0.8126 2.4122 2.4138 3.8179 3.8271 4.3590 4.3606 5.7412 5.7471 7.3576 7.3588 7.5948 7.6023 13.5629 13.5638 15.8857 15.8917 17.0291 17.0365 17.1148 17.1181 k = 0.2077 0.3598-0.0000 ( 1370 PWs) bands (ev): -3.8100 -3.8094 -0.8574 -0.8501 2.4024 2.4041 3.8171 3.8262 4.4684 4.4699 5.8535 5.8594 7.4459 7.4471 7.6789 7.6863 13.6775 13.6783 15.8230 15.8293 16.9952 17.0031 17.0476 17.0509 k = 0.2029 0.3514-0.0000 ( 1374 PWs) bands (ev): -3.9021 -3.9015 -0.8983 -0.8911 2.3866 2.3884 3.8306 3.8395 4.5801 4.5816 5.9662 5.9720 7.5343 7.5355 7.7620 7.7694 13.7936 13.7944 15.7634 15.7701 16.9643 16.9729 16.9834 16.9870 k = 0.1981 0.3431-0.0000 ( 1370 PWs) bands (ev): -3.9928 -3.9922 -0.9422 -0.9351 2.3642 2.3661 3.8586 3.8673 4.6940 4.6954 6.0791 6.0848 7.6226 7.6238 7.8441 7.8514 13.9109 13.9117 15.7071 15.7142 16.9221 16.9241 16.9388 16.9463 k = 0.1932 0.3347-0.0000 ( 1370 PWs) bands (ev): -4.0819 -4.0815 -0.9887 -0.9817 2.3352 2.3372 3.9007 3.9091 4.8099 4.8112 6.1921 6.1978 7.7107 7.7118 7.9249 7.9323 14.0291 14.0297 15.6541 15.6617 16.8643 16.8670 16.9141 16.9229 k = 0.1884 0.3263-0.0000 ( 1368 PWs) bands (ev): -4.1696 -4.1691 -1.0372 -1.0303 2.3001 2.3022 3.9561 3.9642 4.9276 4.9289 6.3051 6.3108 7.7984 7.7995 8.0045 8.0117 14.1476 14.1482 15.6046 15.6126 16.8100 16.8129 16.8932 16.9027 k = 0.1836 0.3180-0.0000 ( 1366 PWs) bands (ev): -4.2555 -4.2551 -1.0874 -1.0807 2.2595 2.2618 4.0236 4.0314 5.0470 5.0482 6.4180 6.4236 7.8855 7.8865 8.0825 8.0897 14.2660 14.2665 15.5587 15.5671 16.7596 16.7625 16.8756 16.8857 k = 0.1787 0.3096-0.0000 ( 1370 PWs) bands (ev): -4.3398 -4.3394 -1.1389 -1.1323 2.2145 2.2169 4.1020 4.1095 5.1680 5.1691 6.5306 6.5362 7.9719 7.9729 8.1589 8.1660 14.3838 14.3842 15.5164 15.5252 16.7133 16.7164 16.8610 16.8716 k = 0.1739 0.3012-0.0000 ( 1374 PWs) bands (ev): -4.4222 -4.4219 -1.1913 -1.1848 2.1659 2.1684 4.1900 4.1973 5.2903 5.2914 6.6429 6.6484 8.0573 8.0583 8.2336 8.2407 14.5002 14.5004 15.4779 15.4871 16.6717 16.6748 16.8491 16.8603 k = 0.1691 0.2929-0.0000 ( 1370 PWs) bands (ev): -4.5029 -4.5026 -1.2442 -1.2379 2.1146 2.1172 4.2865 4.2936 5.4139 5.4149 6.7547 6.7601 8.1418 8.1427 8.3065 8.3134 14.6144 14.6145 15.4432 15.4529 16.6351 16.6383 16.8395 16.8513 k = 0.1643 0.2845-0.0000 ( 1374 PWs) bands (ev): -4.5817 -4.5814 -1.2976 -1.2914 2.0614 2.0640 4.3905 4.3973 5.5385 5.5395 6.8658 6.8711 8.2250 8.2258 8.3774 8.3842 14.7254 14.7254 15.4125 15.4225 16.6042 16.6076 16.8318 16.8442 k = 0.1594 0.2761-0.0000 ( 1374 PWs) bands (ev): -4.6585 -4.6583 -1.3509 -1.3450 2.0068 2.0095 4.5010 4.5076 5.6639 5.6649 6.9762 6.9815 8.3068 8.3076 8.4462 8.4530 14.8320 14.8322 15.3857 15.3962 16.5798 16.5833 16.8254 16.8384 k = 0.1546 0.2678-0.0000 ( 1368 PWs) bands (ev): -4.7334 -4.7332 -1.4041 -1.3983 1.9514 1.9542 4.6172 4.6236 5.7900 5.7909 7.0858 7.0909 8.3871 8.3879 8.5129 8.5196 14.9330 14.9333 15.3630 15.3739 16.5626 16.5663 16.8196 16.8330 k = 0.1498 0.2594-0.0000 ( 1368 PWs) bands (ev): -4.8063 -4.8061 -1.4569 -1.4513 1.8958 1.8985 4.7385 4.7447 5.9165 5.9173 7.1944 7.1994 8.4657 8.4664 8.5774 8.5840 15.0269 15.0274 15.3444 15.3557 16.5536 16.5575 16.8134 16.8273 k = 0.1449 0.2510-0.0000 ( 1368 PWs) bands (ev): -4.8771 -4.8769 -1.5092 -1.5038 1.8402 1.8429 4.8643 4.8703 6.0431 6.0439 7.3019 7.3069 8.5425 8.5432 8.6397 8.6461 15.1122 15.1129 15.3300 15.3417 16.5538 16.5579 16.8060 16.8202 k = 0.1401 0.2427-0.0000 ( 1368 PWs) bands (ev): -4.9459 -4.9457 -1.5608 -1.5555 1.7850 1.7878 4.9939 4.9998 6.1697 6.1704 7.4083 7.4131 8.6173 8.6180 8.6996 8.7059 15.1874 15.1880 15.3200 15.3319 16.5641 16.5684 16.7965 16.8110 k = 0.1353 0.2343-0.0000 ( 1366 PWs) bands (ev): -5.0125 -5.0124 -1.6115 -1.6064 1.7305 1.7332 5.1270 5.1326 6.2959 6.2966 7.5134 7.5182 8.6899 8.6906 8.7571 8.7633 15.2511 15.2512 15.3146 15.3263 16.5851 16.5895 16.7843 16.7989 k = 0.1304 0.2259-0.0000 ( 1368 PWs) bands (ev): -5.0771 -5.0770 -1.6611 -1.6562 1.6769 1.6796 5.2630 5.2685 6.4214 6.4221 7.6173 7.6220 8.7603 8.7611 8.8124 8.8183 15.2978 15.3026 15.3176 15.3250 16.6165 16.6211 16.7688 16.7834 k = 0.1256 0.2176-0.0000 ( 1368 PWs) bands (ev): -5.1395 -5.1394 -1.7097 -1.7050 1.6244 1.6270 5.4016 5.4069 6.5459 6.5465 7.7199 7.7245 8.8282 8.8291 8.8653 8.8710 15.3109 15.3277 15.3416 15.3459 16.6578 16.6624 16.7498 16.7644 k = 0.1208 0.2092-0.0000 ( 1368 PWs) bands (ev): -5.1997 -5.1996 -1.7570 -1.7525 1.5731 1.5756 5.5424 5.5475 6.6690 6.6696 7.8212 7.8257 8.8932 8.8945 8.9163 8.9213 15.3184 15.3347 15.3685 15.3718 16.7071 16.7117 16.7275 16.7420 k = 0.1159 0.2008-0.0000 ( 1364 PWs) bands (ev): -5.2577 -5.2576 -1.8031 -1.7987 1.5231 1.5256 5.6849 5.6900 6.7904 6.7909 7.9211 7.9256 8.9537 8.9569 8.9667 8.9699 15.3290 15.3458 15.3843 15.3874 16.7019 16.7161 16.7627 16.7671 k = 0.1111 0.1925-0.0000 ( 1364 PWs) bands (ev): -5.3134 -5.3134 -1.8477 -1.8435 1.4747 1.4771 5.8289 5.8338 6.9095 6.9100 8.0198 8.0242 9.0050 9.0115 9.0210 9.0214 15.3431 15.3608 15.3899 15.3933 16.6739 16.6881 16.8206 16.8249 k = 0.1063 0.1841-0.0000 ( 1364 PWs) bands (ev): -5.3669 -5.3669 -1.8908 -1.8868 1.4279 1.4302 5.9739 5.9787 7.0260 7.0265 8.1173 8.1216 9.0495 9.0560 9.0773 9.0778 15.3597 15.3793 15.3871 15.3916 16.6438 16.6579 16.8778 16.8820 k = 0.1014 0.1757-0.0000 ( 1368 PWs) bands (ev): -5.4182 -5.4182 -1.9324 -1.9286 1.3827 1.3849 6.1197 6.1243 7.1393 7.1398 8.2135 8.2178 9.0907 9.0970 9.1319 9.1323 15.3694 15.3753 15.3927 15.4025 16.6120 16.6262 16.9301 16.9341 k = 0.0966 0.1673-0.0000 ( 1368 PWs) bands (ev): -5.4672 -5.4671 -1.9724 -1.9687 1.3393 1.3414 6.2657 6.2702 7.2490 7.2494 8.3087 8.3129 9.1294 9.1355 9.1839 9.1842 15.3559 15.3573 15.4133 15.4284 16.5791 16.5934 16.9728 16.9766 k = 0.0918 0.1590-0.0000 ( 1368 PWs) bands (ev): -5.5138 -5.5138 -2.0107 -2.0072 1.2977 1.2998 6.4116 6.4160 7.3547 7.3550 8.4029 8.4070 9.1659 9.1718 9.2330 9.2332 15.3323 15.3329 15.4410 15.4576 16.5454 16.5599 17.0007 17.0043 k = 0.0870 0.1506-0.0000 ( 1364 PWs) bands (ev): -5.5582 -5.5582 -2.0472 -2.0439 1.2580 1.2599 6.5570 6.5612 7.4557 7.4560 8.4961 8.5002 9.2001 9.2059 9.2791 9.2794 15.3020 15.3025 15.4722 15.4897 16.5113 16.5261 17.0091 17.0125 k = 0.0821 0.1422-0.0000 ( 1364 PWs) bands (ev): -5.6002 -5.6002 -2.0820 -2.0789 1.2202 1.2220 6.7014 6.7055 7.5517 7.5520 8.5883 8.5923 9.2322 9.2379 9.3223 9.3225 15.2659 15.2664 15.5060 15.5243 16.4773 16.4923 16.9953 16.9983 k = 0.0773 0.1339-0.0000 ( 1364 PWs) bands (ev): -5.6399 -5.6399 -2.1150 -2.1121 1.1843 1.1861 6.8443 6.8482 7.6423 7.6425 8.6793 8.6834 9.2622 9.2679 9.3625 9.3627 15.2243 15.2248 15.5418 15.5608 16.4435 16.4589 16.9603 16.9629 k = 0.0725 0.1255-0.0000 ( 1360 PWs) bands (ev): -5.6773 -5.6772 -2.1462 -2.1434 1.1505 1.1522 6.9852 6.9889 7.7272 7.7274 8.7692 8.7733 9.2902 9.2958 9.3996 9.3998 15.1772 15.1780 15.5792 15.5988 16.4104 16.4262 16.9082 16.9105 k = 0.0676 0.1171-0.0000 ( 1359 PWs) bands (ev): -5.7122 -5.7122 -2.1755 -2.1729 1.1188 1.1204 7.1234 7.1270 7.8061 7.8063 8.8574 8.8616 9.3163 9.3219 9.4338 9.4339 15.1251 15.1260 15.6173 15.6375 16.3784 16.3946 16.8452 16.8471 k = 0.0628 0.1088-0.0000 ( 1359 PWs) bands (ev): -5.7448 -5.7448 -2.2028 -2.2005 1.0891 1.0906 7.2583 7.2618 7.8789 7.8791 8.9437 8.9480 9.3404 9.3461 9.4648 9.4650 15.0682 15.0693 15.6554 15.6761 16.3481 16.3647 16.7767 16.7784 k = 0.0580 0.1004-0.0000 ( 1359 PWs) bands (ev): -5.7751 -5.7751 -2.2283 -2.2261 1.0615 1.0629 7.3893 7.3925 7.9456 7.9457 9.0276 9.0320 9.3628 9.3686 9.4929 9.4931 15.0073 15.0085 15.6926 15.7136 16.3200 16.3369 16.7074 16.7088 k = 0.0531 0.0920-0.0000 ( 1361 PWs) bands (ev): -5.8029 -5.8029 -2.2517 -2.2497 1.0361 1.0373 7.5155 7.5185 8.0061 8.0061 9.1083 9.1130 9.3835 9.3895 9.5180 9.5181 14.9430 14.9443 15.7277 15.7489 16.2949 16.3121 16.6404 16.6416 k = 0.0483 0.0837-0.0000 ( 1357 PWs) bands (ev): -5.8283 -5.8283 -2.2732 -2.2714 1.0128 1.0139 7.6361 7.6389 8.0605 8.0606 9.1852 9.1903 9.4026 9.4089 9.5401 9.5402 14.8765 14.8779 15.7596 15.7806 16.2739 16.2910 16.5778 16.5789 k = 0.0435 0.0753-0.0000 ( 1357 PWs) bands (ev): -5.8514 -5.8514 -2.2927 -2.2911 0.9917 0.9927 7.7500 7.7527 8.1090 8.1091 9.2570 9.2629 9.4203 9.4272 9.5593 9.5595 14.8092 14.8106 15.7870 15.8073 16.2580 16.2745 16.5211 16.5220 k = 0.0386 0.0669-0.0000 ( 1359 PWs) bands (ev): -5.8720 -5.8720 -2.3102 -2.3087 0.9727 0.9737 7.8565 7.8589 8.1518 8.1518 9.3224 9.3294 9.4373 9.4452 9.5757 9.5759 14.7427 14.7441 15.8089 15.8280 16.2479 16.2634 16.4707 16.4716 k = 0.0338 0.0586-0.0000 ( 1359 PWs) bands (ev): -5.8902 -5.8902 -2.3256 -2.3243 0.9560 0.9568 7.9542 7.9564 8.1890 8.1890 9.3786 9.3872 9.4554 9.4649 9.5895 9.5896 14.6785 14.6799 15.8246 15.8418 16.2441 16.2579 16.4271 16.4280 k = 0.0290 0.0502-0.0000 ( 1359 PWs) bands (ev): -5.9060 -5.9060 -2.3390 -2.3379 0.9415 0.9422 8.0422 8.0441 8.2208 8.2209 9.4207 9.4295 9.4808 9.4904 9.6007 9.6009 14.6185 14.6197 15.8344 15.8491 16.2457 16.2575 16.3902 16.3911 k = 0.0242 0.0418-0.0000 ( 1359 PWs) bands (ev): -5.9194 -5.9194 -2.3504 -2.3494 0.9292 0.9298 8.1193 8.1209 8.2474 8.2475 9.4462 9.4520 9.5169 9.5234 9.6096 9.6098 14.5643 14.5654 15.8390 15.8510 16.2514 16.2609 16.3601 16.3610 k = 0.0193 0.0335-0.0000 ( 1365 PWs) bands (ev): -5.9303 -5.9303 -2.3597 -2.3589 0.9191 0.9196 8.1841 8.1855 8.2692 8.2693 9.4610 9.4643 9.5536 9.5575 9.6165 9.6166 14.5175 14.5185 15.8400 15.8493 16.2587 16.2660 16.3368 16.3378 k = 0.0145 0.0251-0.0000 ( 1369 PWs) bands (ev): -5.9388 -5.9388 -2.3669 -2.3663 0.9113 0.9117 8.2356 8.2367 8.2862 8.2864 9.4703 9.4722 9.5843 9.5867 9.6216 9.6218 14.4796 14.4803 15.8390 15.8457 16.2652 16.2704 16.3208 16.3216 k = 0.0097 0.0167-0.0000 ( 1375 PWs) bands (ev): -5.9449 -5.9449 -2.3720 -2.3716 0.9057 0.9060 8.2723 8.2730 8.2993 8.2994 9.4763 9.4773 9.6067 9.6081 9.6254 9.6256 14.4517 14.4522 15.8374 15.8418 16.2688 16.2719 16.3122 16.3126 k = 0.0048 0.0084-0.0000 ( 1373 PWs) bands (ev): -5.9486 -5.9486 -2.3750 -2.3748 0.9024 0.9025 8.2924 8.2928 8.3095 8.3095 9.4798 9.4802 9.6192 9.6198 9.6290 9.6291 14.4346 14.4349 15.8364 15.8386 16.2696 16.2710 16.3093 16.3094 k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -5.9498 -5.9498 -2.3760 -2.3760 0.9014 0.9014 8.2981 8.2981 8.3141 8.3141 9.4811 9.4811 9.6226 9.6226 9.6312 9.6312 14.4290 14.4290 15.8367 15.8367 16.2699 16.2699 16.3089 16.3089 k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -5.9498 -5.9498 -2.3760 -2.3760 0.9014 0.9014 8.2981 8.2981 8.3141 8.3141 9.4811 9.4811 9.6226 9.6226 9.6312 9.6312 14.4290 14.4290 15.8367 15.8367 16.2699 16.2699 16.3089 16.3089 k = 0.0000 0.0000 0.0095 ( 1365 PWs) bands (ev): -5.9486 -5.9486 -2.3820 -2.3820 0.9093 0.9093 8.2987 8.2987 8.3148 8.3148 9.4740 9.4740 9.6216 9.6216 9.6303 9.6303 14.4301 14.4301 15.8421 15.8421 16.2702 16.2702 16.3092 16.3092 k = 0.0000 0.0000 0.0190 ( 1365 PWs) bands (ev): -5.9450 -5.9450 -2.3997 -2.3997 0.9329 0.9329 8.3008 8.3008 8.3168 8.3168 9.4528 9.4528 9.6188 9.6188 9.6275 9.6275 14.4334 14.4334 15.8582 15.8582 16.2713 16.2713 16.3102 16.3102 k = 0.0000 0.0000 0.0286 ( 1365 PWs) bands (ev): -5.9390 -5.9390 -2.4288 -2.4288 0.9717 0.9717 8.3042 8.3042 8.3202 8.3202 9.4177 9.4177 9.6140 9.6140 9.6228 9.6228 14.4390 14.4390 15.8848 15.8848 16.2730 16.2730 16.3118 16.3118 k = 0.0000 0.0000 0.0381 ( 1365 PWs) bands (ev): -5.9306 -5.9306 -2.4683 -2.4683 1.0248 1.0248 8.3089 8.3089 8.3249 8.3249 9.3691 9.3691 9.6075 9.6075 9.6163 9.6163 14.4468 14.4468 15.9214 15.9214 16.2755 16.2755 16.3142 16.3142 k = 0.0000 0.0000 0.0476 ( 1376 PWs) bands (ev): -5.9199 -5.9199 -2.5174 -2.5174 1.0913 1.0913 8.3150 8.3150 8.3310 8.3310 9.3076 9.3076 9.5990 9.5990 9.6080 9.6080 14.4567 14.4567 15.9675 15.9675 16.2789 16.2789 16.3174 16.3174 k = 0.0000 0.0000 0.0571 ( 1376 PWs) bands (ev): -5.9068 -5.9068 -2.5748 -2.5748 1.1701 1.1701 8.3224 8.3224 8.3383 8.3383 9.2339 9.2339 9.5888 9.5888 9.5979 9.5979 14.4689 14.4689 16.0224 16.0224 16.2831 16.2831 16.3214 16.3214 k = 0.0000 0.0000 0.0666 ( 1370 PWs) bands (ev): -5.8913 -5.8913 -2.6396 -2.6396 1.2601 1.2601 8.3311 8.3311 8.3471 8.3471 9.1485 9.1485 9.5769 9.5769 9.5860 9.5860 14.4833 14.4833 16.0856 16.0856 16.2883 16.2883 16.3263 16.3263 k = 0.0000 0.0000 0.0762 ( 1364 PWs) bands (ev): -5.8734 -5.8734 -2.7105 -2.7105 1.3601 1.3601 8.3412 8.3412 8.3571 8.3571 9.0524 9.0524 9.5632 9.5632 9.5725 9.5725 14.5000 14.5000 16.1560 16.1560 16.2948 16.2948 16.3323 16.3323 k = 0.0000 0.0000 0.0857 ( 1364 PWs) bands (ev): -5.8531 -5.8531 -2.7867 -2.7867 1.4690 1.4690 8.3525 8.3525 8.3684 8.3684 8.9462 8.9462 9.5479 9.5479 9.5573 9.5573 14.5188 14.5188 16.2325 16.2325 16.3028 16.3028 16.3394 16.3394 k = 0.0000 0.0000 0.0952 ( 1364 PWs) bands (ev): -5.8304 -5.8304 -2.8670 -2.8670 1.5860 1.5860 8.3651 8.3651 8.3809 8.3809 8.8309 8.8309 9.5309 9.5309 9.5405 9.5405 14.5398 14.5398 16.3029 16.3029 16.3238 16.3238 16.3477 16.3477 k = 0.0000 0.0000 0.1047 ( 1364 PWs) bands (ev): -5.8055 -5.8055 -2.9508 -2.9508 1.7102 1.7102 8.3790 8.3790 8.3948 8.3948 8.7071 8.7071 9.5124 9.5124 9.5221 9.5221 14.5630 14.5630 16.3186 16.3186 16.3574 16.3574 16.4053 16.4053 k = 0.0000 0.0000 0.1143 ( 1364 PWs) bands (ev): -5.7781 -5.7781 -3.0373 -3.0373 1.8409 1.8409 8.3942 8.3942 8.4098 8.4098 8.5757 8.5757 9.4925 9.4925 9.5023 9.5023 14.5883 14.5883 16.3305 16.3305 16.3684 16.3684 16.4952 16.4952 k = 0.0000 0.0000 0.1238 ( 1364 PWs) bands (ev): -5.7484 -5.7484 -3.1257 -3.1257 1.9772 1.9772 8.4105 8.4105 8.4261 8.4261 8.4374 8.4374 9.4711 9.4711 9.4810 9.4810 14.6158 14.6158 16.3435 16.3435 16.3810 16.3810 16.5853 16.5853 k = 0.0000 0.0000 0.1333 ( 1364 PWs) bands (ev): -5.7164 -5.7164 -3.2157 -3.2157 2.1188 2.1188 8.2928 8.2928 8.4280 8.4280 8.4436 8.4436 9.4483 9.4483 9.4585 9.4585 14.6455 14.6455 16.3580 16.3580 16.3952 16.3952 16.6639 16.6639 k = 0.0000 0.0000 0.1428 ( 1364 PWs) bands (ev): -5.6820 -5.6820 -3.3066 -3.3066 2.2650 2.2650 8.1426 8.1426 8.4468 8.4468 8.4622 8.4622 9.4243 9.4243 9.4346 9.4346 14.6773 14.6773 16.3741 16.3741 16.4111 16.4111 16.6885 16.6885 k = 0.0000 0.0000 0.1523 ( 1376 PWs) bands (ev): -5.6453 -5.6453 -3.3982 -3.3982 2.4155 2.4155 7.9874 7.9874 8.4666 8.4666 8.4819 8.4819 9.3991 9.3991 9.4096 9.4096 14.7112 14.7112 16.3919 16.3919 16.4289 16.4289 16.6477 16.6477 k = 0.0000 0.0000 0.1619 ( 1376 PWs) bands (ev): -5.6063 -5.6063 -3.4899 -3.4899 2.5697 2.5697 7.8278 7.8278 8.4875 8.4875 8.5028 8.5028 9.3729 9.3729 9.3835 9.3835 14.7472 14.7472 16.4111 16.4111 16.4484 16.4484 16.5862 16.5862 k = 0.0000 0.0000 0.1714 ( 1388 PWs) bands (ev): -5.5650 -5.5650 -3.5816 -3.5816 2.7275 2.7275 7.6640 7.6640 8.5096 8.5096 8.5247 8.5247 9.3455 9.3455 9.3563 9.3563 14.7853 14.7853 16.4308 16.4308 16.4700 16.4700 16.5199 16.5199 k = 0.0000 0.0000 0.1809 ( 1388 PWs) bands (ev): -5.5214 -5.5214 -3.6729 -3.6729 2.8884 2.8884 7.4969 7.4969 8.5326 8.5326 8.5477 8.5477 9.3173 9.3173 9.3283 9.3283 14.8255 14.8255 16.4314 16.4314 16.4720 16.4720 16.4935 16.4935 k = 0.0000 0.0000 0.1904 ( 1388 PWs) bands (ev): -5.4755 -5.4755 -3.7637 -3.7637 3.0521 3.0521 7.3267 7.3267 8.5567 8.5567 8.5716 8.5716 9.2882 9.2882 9.2994 9.2994 14.8677 14.8677 16.3688 16.3688 16.4879 16.4879 16.5191 16.5191 k = 0.0000 0.0000 0.1999 ( 1382 PWs) bands (ev): -5.4274 -5.4274 -3.8536 -3.8536 3.2185 3.2185 7.1539 7.1539 8.5817 8.5817 8.5966 8.5966 9.2584 9.2584 9.2697 9.2697 14.9119 14.9119 16.2970 16.2970 16.5145 16.5145 16.5467 16.5467 k = 0.0000 0.0000 0.2095 ( 1376 PWs) bands (ev): -5.3770 -5.3770 -3.9427 -3.9427 3.3873 3.3873 6.9788 6.9788 8.6076 8.6076 8.6224 8.6224 9.2279 9.2279 9.2394 9.2394 14.9581 14.9581 16.2241 16.2241 16.5440 16.5440 16.5765 16.5765 k = 0.0000 0.0000 0.2190 ( 1376 PWs) bands (ev): -5.3244 -5.3244 -4.0306 -4.0306 3.5583 3.5583 6.8017 6.8017 8.6344 8.6344 8.6490 8.6490 9.1968 9.1968 9.2085 9.2085 15.0063 15.0063 16.1508 16.1508 16.5760 16.5760 16.6084 16.6084 k = 0.0000 0.0000 0.2285 ( 1388 PWs) bands (ev): -5.2696 -5.2696 -4.1173 -4.1173 3.7313 3.7313 6.6229 6.6229 8.6620 8.6620 8.6765 8.6765 9.1652 9.1652 9.1771 9.1771 15.0564 15.0564 16.0777 16.0777 16.6102 16.6102 16.6425 16.6425 k = 0.0000 0.0000 0.2380 ( 1388 PWs) bands (ev): -5.2126 -5.2126 -4.2026 -4.2026 3.9061 3.9061 6.4428 6.4428 8.6904 8.6904 8.7048 8.7048 9.1333 9.1333 9.1453 9.1453 15.1084 15.1084 16.0050 16.0050 16.6466 16.6466 16.6787 16.6787 k = 0.0000 0.0000 0.2475 ( 1376 PWs) bands (ev): -5.1533 -5.1533 -4.2864 -4.2864 4.0824 4.0824 6.2617 6.2617 8.7195 8.7195 8.7337 8.7337 9.1010 9.1010 9.1133 9.1133 15.1623 15.1623 15.9330 15.9330 16.6852 16.6852 16.7171 16.7171 k = 0.0000 0.0000 0.2571 ( 1370 PWs) bands (ev): -5.0920 -5.0920 -4.3688 -4.3688 4.2603 4.2603 6.0797 6.0797 8.7493 8.7493 8.7634 8.7634 9.0685 9.0685 9.0810 9.0810 15.2180 15.2180 15.8617 15.8617 16.7258 16.7258 16.7576 16.7576 k = 0.0000 0.0000 0.2666 ( 1370 PWs) bands (ev): -5.0286 -5.0286 -4.4494 -4.4494 4.4394 4.4394 5.8971 5.8971 8.7796 8.7796 8.7936 8.7936 9.0359 9.0359 9.0485 9.0485 15.2754 15.2754 15.7914 15.7914 16.7687 16.7687 16.8002 16.8002 k = 0.0000 0.0000 0.2761 ( 1370 PWs) bands (ev): -4.9631 -4.9631 -4.5284 -4.5284 4.6195 4.6195 5.7141 5.7141 8.8105 8.8105 8.8243 8.8243 9.0032 9.0032 9.0160 9.0160 15.3346 15.3346 15.7221 15.7221 16.8135 16.8135 16.8448 16.8448 k = 0.0000 0.0000 0.2856 ( 1370 PWs) bands (ev): -4.8955 -4.8955 -4.6056 -4.6056 4.8006 4.8006 5.5310 5.5310 8.8419 8.8419 8.8555 8.8555 8.9706 8.9706 8.9836 8.9836 15.3954 15.3954 15.6540 15.6540 16.8604 16.8604 16.8915 16.8915 k = 0.0000 0.0000 0.2952 ( 1376 PWs) bands (ev): -4.8260 -4.8260 -4.6810 -4.6810 4.9825 4.9825 5.3479 5.3479 8.8736 8.8736 8.8871 8.8871 8.9381 8.9381 8.9512 8.9512 15.4578 15.4578 15.5872 15.5872 16.9093 16.9093 16.9402 16.9402 k = 0.0000 0.0000 0.3047 ( 1376 PWs) bands (ev): -4.7544 -4.7544 -4.7544 -4.7544 5.1650 5.1650 5.1650 5.1650 8.9057 8.9057 8.9057 8.9057 8.9190 8.9190 8.9190 8.9190 15.5218 15.5218 15.5218 15.5218 16.9600 16.9600 16.9600 16.9600 k = 0.0000 0.0000 0.3047 ( 1376 PWs) bands (ev): -4.7544 -4.7544 -4.7544 -4.7544 5.1650 5.1650 5.1650 5.1650 8.9057 8.9057 8.9057 8.9057 8.9190 8.9190 8.9190 8.9190 15.5218 15.5218 15.5218 15.5218 16.9600 16.9600 16.9600 16.9601 k = 0.0085 0.0049 0.3047 ( 1376 PWs) bands (ev): -4.7532 -4.7532 -4.7532 -4.7532 5.1654 5.1654 5.1655 5.1655 8.9011 8.9011 8.9017 8.9017 8.9154 8.9154 8.9154 8.9154 15.5258 15.5258 15.5260 15.5260 16.9573 16.9573 16.9577 16.9577 k = 0.0169 0.0098 0.3047 ( 1378 PWs) bands (ev): -4.7496 -4.7496 -4.7495 -4.7495 5.1667 5.1667 5.1670 5.1670 8.8850 8.8850 8.8861 8.8861 8.9075 8.9075 8.9077 8.9077 15.5378 15.5378 15.5382 15.5382 16.9425 16.9425 16.9435 16.9435 k = 0.0254 0.0147 0.3047 ( 1370 PWs) bands (ev): -4.7436 -4.7436 -4.7435 -4.7435 5.1690 5.1690 5.1694 5.1694 8.8556 8.8556 8.8571 8.8571 8.8977 8.8977 8.8979 8.8979 15.5571 15.5571 15.5577 15.5577 16.9127 16.9127 16.9141 16.9141 k = 0.0339 0.0196 0.3047 ( 1374 PWs) bands (ev): -4.7351 -4.7351 -4.7350 -4.7350 5.1721 5.1721 5.1727 5.1727 8.8139 8.8139 8.8158 8.8158 8.8852 8.8852 8.8853 8.8853 15.5824 15.5824 15.5833 15.5833 16.8720 16.8720 16.8740 16.8740 k = 0.0424 0.0245 0.3047 ( 1374 PWs) bands (ev): -4.7242 -4.7242 -4.7240 -4.7240 5.1760 5.1760 5.1768 5.1768 8.7609 8.7609 8.7633 8.7633 8.8696 8.8696 8.8697 8.8697 15.6119 15.6119 15.6133 15.6133 16.8247 16.8247 16.8275 16.8275 k = 0.0508 0.0294 0.3047 ( 1378 PWs) bands (ev): -4.7109 -4.7109 -4.7107 -4.7107 5.1807 5.1807 5.1817 5.1817 8.6975 8.6975 8.7002 8.7002 8.8509 8.8509 8.8510 8.8510 15.6429 15.6429 15.6449 15.6449 16.7752 16.7752 16.7789 16.7789 k = 0.0593 0.0342 0.3047 ( 1380 PWs) bands (ev): -4.6952 -4.6952 -4.6949 -4.6949 5.1860 5.1860 5.1872 5.1872 8.6243 8.6243 8.6274 8.6274 8.8292 8.8292 8.8293 8.8293 15.6718 15.6718 15.6746 15.6746 16.7281 16.7281 16.7329 16.7329 k = 0.0678 0.0391 0.3047 ( 1384 PWs) bands (ev): -4.6771 -4.6771 -4.6768 -4.6768 5.1919 5.1919 5.1932 5.1932 8.5423 8.5423 8.5458 8.5458 8.8046 8.8046 8.8047 8.8047 15.6942 15.6942 15.6980 15.6980 16.6888 16.6888 16.6948 16.6948 k = 0.0763 0.0440 0.3047 ( 1380 PWs) bands (ev): -4.6565 -4.6565 -4.6562 -4.6562 5.1981 5.1981 5.1996 5.1996 8.4523 8.4523 8.4562 8.4562 8.7773 8.7773 8.7773 8.7773 15.7050 15.7050 15.7098 15.7098 16.6629 16.6629 16.6703 16.6703 k = 0.0847 0.0489 0.3047 ( 1376 PWs) bands (ev): -4.6336 -4.6336 -4.6333 -4.6333 5.2045 5.2045 5.2063 5.2063 8.3553 8.3553 8.3596 8.3596 8.7474 8.7474 8.7474 8.7474 15.6995 15.6995 15.7052 15.7052 16.6554 16.6554 16.6640 16.6640 k = 0.0932 0.0538 0.3047 ( 1380 PWs) bands (ev): -4.6083 -4.6083 -4.6079 -4.6079 5.2108 5.2108 5.2128 5.2128 8.2522 8.2522 8.2568 8.2568 8.7150 8.7150 8.7151 8.7151 15.6751 15.6751 15.6816 15.6816 16.6687 16.6687 16.6784 16.6784 k = 0.1017 0.0587 0.3047 ( 1372 PWs) bands (ev): -4.5806 -4.5806 -4.5802 -4.5802 5.2169 5.2169 5.2191 5.2191 8.1439 8.1439 8.1490 8.1490 8.6805 8.6805 8.6806 8.6806 15.6323 15.6323 15.6392 15.6392 16.7022 16.7022 16.7126 16.7127 k = 0.1102 0.0636 0.3047 ( 1372 PWs) bands (ev): -4.5505 -4.5505 -4.5501 -4.5501 5.2222 5.2222 5.2247 5.2247 8.0315 8.0315 8.0369 8.0369 8.6439 8.6439 8.6440 8.6440 15.5737 15.5737 15.5807 15.5807 16.7526 16.7526 16.7635 16.7635 k = 0.1186 0.0685 0.3047 ( 1364 PWs) bands (ev): -4.5181 -4.5181 -4.5177 -4.5177 5.2265 5.2265 5.2293 5.2293 7.9160 7.9160 7.9218 7.9218 8.6055 8.6055 8.6056 8.6056 15.5029 15.5029 15.5097 15.5097 16.8154 16.8154 16.8265 16.8265 k = 0.1271 0.0734 0.3047 ( 1364 PWs) bands (ev): -4.4834 -4.4834 -4.4829 -4.4829 5.2293 5.2293 5.2323 5.2323 7.7984 7.7984 7.8046 7.8046 8.5655 8.5655 8.5656 8.5656 15.4231 15.4231 15.4298 15.4298 16.8858 16.8858 16.8971 16.8971 k = 0.1356 0.0783 0.3047 ( 1364 PWs) bands (ev): -4.4463 -4.4463 -4.4458 -4.4458 5.2299 5.2299 5.2332 5.2332 7.6799 7.6799 7.6864 7.6864 8.5240 8.5240 8.5241 8.5241 15.3371 15.3371 15.3435 15.3435 16.9599 16.9599 16.9712 16.9712 k = 0.1441 0.0832 0.3047 ( 1364 PWs) bands (ev): -4.4069 -4.4069 -4.4063 -4.4063 5.2276 5.2276 5.2312 5.2312 7.5617 7.5617 7.5686 7.5686 8.4813 8.4813 8.4814 8.4814 15.2469 15.2469 15.2531 15.2531 17.0336 17.0336 17.0450 17.0450 k = 0.1525 0.0881 0.3047 ( 1368 PWs) bands (ev): -4.3652 -4.3652 -4.3646 -4.3646 5.2216 5.2216 5.2255 5.2255 7.4451 7.4451 7.4524 7.4524 8.4375 8.4375 8.4376 8.4376 15.1542 15.1542 15.1601 15.1601 17.1034 17.1034 17.1149 17.1149 k = 0.1610 0.0930 0.3047 ( 1368 PWs) bands (ev): -4.3212 -4.3212 -4.3206 -4.3206 5.2108 5.2108 5.2151 5.2151 7.3316 7.3316 7.3392 7.3392 8.3928 8.3928 8.3929 8.3929 15.0599 15.0599 15.0656 15.0656 17.1661 17.1661 17.1775 17.1775 k = 0.1695 0.0979 0.3047 ( 1368 PWs) bands (ev): -4.2750 -4.2750 -4.2744 -4.2744 5.1942 5.1942 5.1988 5.1988 7.2226 7.2226 7.2306 7.2306 8.3475 8.3475 8.3475 8.3475 14.9650 14.9650 14.9705 14.9705 17.2185 17.2185 17.2298 17.2298 k = 0.1780 0.1027 0.3047 ( 1364 PWs) bands (ev): -4.2265 -4.2265 -4.2259 -4.2259 5.1705 5.1705 5.1753 5.1753 7.1198 7.1198 7.1281 7.1281 8.3015 8.3015 8.3016 8.3016 14.8701 14.8701 14.8754 14.8754 17.2578 17.2578 17.2689 17.2689 k = 0.1864 0.1076 0.3047 ( 1364 PWs) bands (ev): -4.1759 -4.1759 -4.1752 -4.1752 5.1383 5.1383 5.1434 5.1434 7.0247 7.0247 7.0334 7.0334 8.2552 8.2552 8.2553 8.2553 14.7758 14.7758 14.7809 14.7809 17.2819 17.2819 17.2927 17.2927 k = 0.1949 0.1125 0.3047 ( 1368 PWs) bands (ev): -4.1230 -4.1230 -4.1223 -4.1223 5.0965 5.0965 5.1017 5.1017 6.9391 6.9391 6.9479 6.9479 8.2087 8.2087 8.2087 8.2087 14.6824 14.6824 14.6873 14.6873 17.2896 17.2896 17.3000 17.3000 k = 0.2034 0.1174 0.3047 ( 1368 PWs) bands (ev): -4.0680 -4.0680 -4.0673 -4.0673 5.0440 5.0440 5.0492 5.0492 6.8641 6.8641 6.8730 6.8730 8.1621 8.1621 8.1621 8.1621 14.5903 14.5903 14.5950 14.5950 17.2804 17.2804 17.2905 17.2905 k = 0.2119 0.1223 0.3047 ( 1372 PWs) bands (ev): -4.0109 -4.0109 -4.0101 -4.0101 4.9800 4.9800 4.9853 4.9853 6.8007 6.8007 6.8096 6.8096 8.1155 8.1155 8.1156 8.1156 14.4996 14.4996 14.5042 14.5042 17.2551 17.2551 17.2647 17.2647 k = 0.2203 0.1272 0.3047 ( 1372 PWs) bands (ev): -3.9516 -3.9516 -3.9509 -3.9509 4.9045 4.9045 4.9096 4.9096 6.7493 6.7493 6.7581 6.7581 8.0692 8.0692 8.0692 8.0692 14.4107 14.4107 14.4151 14.4151 17.2149 17.2149 17.2240 17.2240 k = 0.2288 0.1321 0.3047 ( 1372 PWs) bands (ev): -3.8904 -3.8904 -3.8896 -3.8896 4.8176 4.8176 4.8225 4.8225 6.7098 6.7098 6.7184 6.7184 8.0231 8.0231 8.0232 8.0232 14.3236 14.3236 14.3279 14.3279 17.1615 17.1615 17.1701 17.1701 k = 0.2373 0.1370 0.3047 ( 1374 PWs) bands (ev): -3.8271 -3.8271 -3.8263 -3.8263 4.7201 4.7201 4.7247 4.7247 6.6817 6.6817 6.6899 6.6899 7.9776 7.9776 7.9776 7.9776 14.2386 14.2386 14.2428 14.2428 17.0969 17.0969 17.1050 17.1050 k = 0.2458 0.1419 0.3047 ( 1380 PWs) bands (ev): -3.7619 -3.7619 -3.7610 -3.7610 4.6131 4.6131 4.6174 4.6174 6.6638 6.6638 6.6717 6.6717 7.9325 7.9325 7.9326 7.9326 14.1558 14.1558 14.1598 14.1598 17.0228 17.0228 17.0304 17.0304 k = 0.2542 0.1468 0.3047 ( 1384 PWs) bands (ev): -3.6947 -3.6947 -3.6939 -3.6939 4.4978 4.4978 4.5017 4.5017 6.6552 6.6552 6.6627 6.6627 7.8882 7.8882 7.8882 7.8882 14.0752 14.0752 14.0791 14.0791 16.9409 16.9409 16.9482 16.9482 k = 0.2627 0.1517 0.3047 ( 1378 PWs) bands (ev): -3.6257 -3.6257 -3.6249 -3.6249 4.3756 4.3756 4.3791 4.3791 6.6546 6.6546 6.6618 6.6618 7.8445 7.8445 7.8446 7.8446 13.9970 13.9970 14.0008 14.0008 16.8530 16.8530 16.8599 16.8599 k = 0.2712 0.1566 0.3047 ( 1378 PWs) bands (ev): -3.5550 -3.5550 -3.5541 -3.5541 4.2477 4.2477 4.2508 4.2508 6.6609 6.6609 6.6677 6.6677 7.8018 7.8018 7.8018 7.8018 13.9213 13.9213 13.9249 13.9249 16.7602 16.7602 16.7667 16.7667 k = 0.2797 0.1615 0.3047 ( 1378 PWs) bands (ev): -3.4825 -3.4825 -3.4816 -3.4816 4.1152 4.1152 4.1180 4.1180 6.6730 6.6730 6.6793 6.6793 7.7599 7.7599 7.7600 7.7600 13.8480 13.8480 13.8515 13.8515 16.6638 16.6638 16.6701 16.6701 k = 0.2881 0.1664 0.3047 ( 1374 PWs) bands (ev): -3.4084 -3.4084 -3.4075 -3.4075 3.9792 3.9792 3.9816 3.9816 6.6899 6.6899 6.6959 6.6959 7.7191 7.7191 7.7192 7.7192 13.7773 13.7773 13.7806 13.7806 16.5649 16.5649 16.5708 16.5708 k = 0.2966 0.1712 0.3047 ( 1374 PWs) bands (ev): -3.3327 -3.3327 -3.3318 -3.3318 3.8405 3.8405 3.8427 3.8427 6.7108 6.7108 6.7164 6.7164 7.6794 7.6794 7.6795 7.6795 13.7092 13.7092 13.7124 13.7124 16.4643 16.4643 16.4700 16.4700 k = 0.3051 0.1761 0.3047 ( 1374 PWs) bands (ev): -3.2556 -3.2556 -3.2547 -3.2547 3.7001 3.7001 3.7020 3.7020 6.7349 6.7349 6.7402 6.7402 7.6408 7.6408 7.6409 7.6409 13.6437 13.6437 13.6468 13.6468 16.3629 16.3629 16.3683 16.3683 k = 0.3136 0.1810 0.3047 ( 1372 PWs) bands (ev): -3.1772 -3.1772 -3.1763 -3.1763 3.5587 3.5587 3.5603 3.5603 6.7617 6.7617 6.7667 6.7667 7.6035 7.6035 7.6036 7.6036 13.5809 13.5809 13.5839 13.5839 16.2613 16.2613 16.2664 16.2664 k = 0.3220 0.1859 0.3047 ( 1376 PWs) bands (ev): -3.0977 -3.0977 -3.0967 -3.0967 3.4167 3.4167 3.4181 3.4181 6.7905 6.7905 6.7953 6.7953 7.5675 7.5675 7.5675 7.5675 13.5209 13.5209 13.5237 13.5237 16.1602 16.1602 16.1651 16.1651 k = 0.3305 0.1908 0.3047 ( 1388 PWs) bands (ev): -3.0171 -3.0171 -3.0161 -3.0161 3.2749 3.2749 3.2761 3.2761 6.8210 6.8210 6.8254 6.8254 7.5327 7.5327 7.5328 7.5328 13.4635 13.4635 13.4663 13.4663 16.0601 16.0601 16.0648 16.0648 k = 0.3390 0.1957 0.3047 ( 1384 PWs) bands (ev): -2.9356 -2.9356 -2.9346 -2.9346 3.1338 3.1338 3.1348 3.1348 6.8526 6.8526 6.8567 6.8567 7.4994 7.4994 7.4995 7.4995 13.4090 13.4090 13.4116 13.4116 15.9617 15.9617 15.9661 15.9661 k = 0.3475 0.2006 0.3047 ( 1384 PWs) bands (ev): -2.8534 -2.8534 -2.8525 -2.8525 2.9939 2.9939 2.9947 2.9947 6.8849 6.8849 6.8888 6.8888 7.4676 7.4676 7.4676 7.4676 13.3572 13.3572 13.3597 13.3597 15.8653 15.8653 15.8696 15.8696 k = 0.3559 0.2055 0.3047 ( 1384 PWs) bands (ev): -2.7708 -2.7708 -2.7698 -2.7698 2.8555 2.8555 2.8562 2.8562 6.9176 6.9176 6.9213 6.9213 7.4372 7.4372 7.4373 7.4373 13.3082 13.3082 13.3106 13.3106 15.7715 15.7715 15.7755 15.7755 k = 0.3644 0.2104 0.3047 ( 1384 PWs) bands (ev): -2.6880 -2.6880 -2.6870 -2.6870 2.7194 2.7194 2.7199 2.7199 6.9504 6.9504 6.9538 6.9538 7.4084 7.4084 7.4084 7.4084 13.2620 13.2620 13.2643 13.2643 15.6806 15.6806 15.6844 15.6844 k = 0.3729 0.2153 0.3047 ( 1384 PWs) bands (ev): -2.6052 -2.6052 -2.6043 -2.6043 2.5858 2.5858 2.5862 2.5862 6.9829 6.9829 6.9861 6.9861 7.3811 7.3811 7.3812 7.3812 13.2187 13.2187 13.2208 13.2208 15.5931 15.5931 15.5967 15.5967 k = 0.3814 0.2202 0.3047 ( 1388 PWs) bands (ev): -2.5230 -2.5230 -2.5221 -2.5221 2.4553 2.4553 2.4556 2.4556 7.0148 7.0148 7.0178 7.0178 7.3554 7.3554 7.3555 7.3555 13.1781 13.1781 13.1801 13.1801 15.5092 15.5092 15.5126 15.5126 k = 0.3898 0.2251 0.3047 ( 1388 PWs) bands (ev): -2.4415 -2.4415 -2.4406 -2.4406 2.3286 2.3286 2.3288 2.3288 7.0459 7.0459 7.0487 7.0487 7.3314 7.3314 7.3315 7.3315 13.1404 13.1404 13.1423 13.1423 15.4295 15.4295 15.4326 15.4326 k = 0.3983 0.2300 0.3047 ( 1388 PWs) bands (ev): -2.3613 -2.3613 -2.3605 -2.3605 2.2060 2.2060 2.2061 2.2061 7.0759 7.0759 7.0785 7.0785 7.3091 7.3091 7.3092 7.3092 13.1055 13.1055 13.1073 13.1073 15.3541 15.3541 15.3571 15.3571 k = 0.4068 0.2349 0.3047 ( 1388 PWs) bands (ev): -2.2830 -2.2830 -2.2822 -2.2822 2.0883 2.0883 2.0883 2.0883 7.1045 7.1045 7.1069 7.1069 7.2885 7.2885 7.2886 7.2886 13.0735 13.0735 13.0751 13.0751 15.2835 15.2835 15.2862 15.2862 k = 0.4153 0.2397 0.3047 ( 1384 PWs) bands (ev): -2.2070 -2.2070 -2.2062 -2.2062 1.9761 1.9761 1.9762 1.9762 7.1315 7.1315 7.1338 7.1338 7.2696 7.2696 7.2697 7.2697 13.0443 13.0443 13.0458 13.0458 15.2179 15.2179 15.2204 15.2204 k = 0.4237 0.2446 0.3047 ( 1388 PWs) bands (ev): -2.1341 -2.1341 -2.1334 -2.1334 1.8703 1.8703 1.8703 1.8703 7.1567 7.1567 7.1587 7.1587 7.2525 7.2525 7.2526 7.2526 13.0179 13.0179 13.0192 13.0192 15.1577 15.1577 15.1599 15.1599 k = 0.4322 0.2495 0.3047 ( 1392 PWs) bands (ev): -2.0651 -2.0651 -2.0644 -2.0644 1.7716 1.7716 1.7716 1.7716 7.1796 7.1796 7.1815 7.1815 7.2373 7.2373 7.2375 7.2375 12.9943 12.9943 12.9955 12.9955 15.1030 15.1030 15.1050 15.1050 k = 0.4407 0.2544 0.3047 ( 1392 PWs) bands (ev): -2.0008 -2.0008 -2.0002 -2.0002 1.6809 1.6809 1.6811 1.6811 7.1995 7.1995 7.2014 7.2014 7.2245 7.2245 7.2249 7.2249 12.9735 12.9735 12.9746 12.9746 15.0541 15.0541 15.0559 15.0559 k = 0.4492 0.2593 0.3047 ( 1392 PWs) bands (ev): -1.9422 -1.9422 -1.9416 -1.9416 1.5994 1.5994 1.5995 1.5995 7.2076 7.2076 7.2085 7.2085 7.2235 7.2235 7.2239 7.2239 12.9556 12.9556 12.9565 12.9565 15.0113 15.0113 15.0129 15.0129 k = 0.4576 0.2642 0.3047 ( 1392 PWs) bands (ev): -1.8901 -1.8901 -1.8897 -1.8897 1.5280 1.5280 1.5281 1.5281 7.1999 7.1999 7.2001 7.2001 7.2372 7.2372 7.2380 7.2380 12.9404 12.9404 12.9412 12.9412 14.9748 14.9748 14.9761 14.9761 k = 0.4661 0.2691 0.3047 ( 1388 PWs) bands (ev): -1.8457 -1.8457 -1.8454 -1.8454 1.4677 1.4677 1.4678 1.4678 7.1921 7.1921 7.1922 7.1922 7.2501 7.2501 7.2508 7.2508 12.9280 12.9280 12.9286 12.9286 14.9446 14.9446 14.9457 14.9457 k = 0.4746 0.2740 0.3047 ( 1388 PWs) bands (ev): -1.8100 -1.8100 -1.8097 -1.8097 1.4195 1.4195 1.4196 1.4196 7.1858 7.1858 7.1859 7.1859 7.2605 7.2605 7.2610 7.2610 12.9184 12.9184 12.9189 12.9189 14.9211 14.9211 14.9219 14.9219 k = 0.4831 0.2789 0.3047 ( 1380 PWs) bands (ev): -1.7837 -1.7837 -1.7835 -1.7835 1.3844 1.3844 1.3845 1.3845 7.1813 7.1813 7.1814 7.1814 7.2680 7.2680 7.2684 7.2684 12.9116 12.9116 12.9119 12.9119 14.9042 14.9042 14.9047 14.9047 k = 0.4915 0.2838 0.3047 ( 1380 PWs) bands (ev): -1.7676 -1.7676 -1.7675 -1.7675 1.3630 1.3630 1.3630 1.3630 7.1786 7.1786 7.1786 7.1786 7.2726 7.2726 7.2728 7.2728 12.9075 12.9075 12.9077 12.9077 14.8941 14.8941 14.8944 14.8944 k = 0.5000 0.2887 0.3047 ( 1380 PWs) bands (ev): -1.7622 -1.7622 -1.7622 -1.7622 1.3558 1.3558 1.3558 1.3558 7.1777 7.1777 7.1777 7.1777 7.2742 7.2742 7.2742 7.2742 12.9062 12.9062 12.9062 12.9062 14.8908 14.8908 14.8908 14.8908 k = 0.5000 0.2887 0.3047 ( 1380 PWs) bands (ev): -1.7622 -1.7622 -1.7622 -1.7622 1.3558 1.3558 1.3558 1.3558 7.1777 7.1777 7.1777 7.1777 7.2742 7.2742 7.2742 7.2742 12.9062 12.9062 12.9062 12.9062 14.8908 14.8908 14.8908 14.8908 k = 0.4952 0.2969 0.3047 ( 1376 PWs) bands (ev): -1.7614 -1.7614 -1.7612 -1.7612 1.3567 1.3567 1.3568 1.3568 7.1449 7.1449 7.1531 7.1531 7.2921 7.2921 7.3006 7.3006 12.9117 12.9117 12.9124 12.9124 14.8946 14.8946 14.8947 14.8947 k = 0.4905 0.3052 0.3047 ( 1380 PWs) bands (ev): -1.7590 -1.7590 -1.7586 -1.7586 1.3592 1.3592 1.3595 1.3595 7.0862 7.0862 7.0959 7.0959 7.3297 7.3297 7.3401 7.3401 12.9288 12.9288 12.9301 12.9301 14.9062 14.9062 14.9063 14.9063 k = 0.4857 0.3134 0.3047 ( 1384 PWs) bands (ev): -1.7550 -1.7550 -1.7544 -1.7544 1.3636 1.3636 1.3639 1.3639 7.0161 7.0161 7.0259 7.0259 7.3676 7.3676 7.3784 7.3784 12.9569 12.9569 12.9587 12.9587 14.9256 14.9256 14.9257 14.9257 k = 0.4810 0.3217 0.3047 ( 1388 PWs) bands (ev): -1.7493 -1.7493 -1.7485 -1.7485 1.3696 1.3696 1.3701 1.3701 6.9374 6.9374 6.9470 6.9470 7.4024 7.4024 7.4133 7.4133 12.9952 12.9952 12.9976 12.9976 14.9529 14.9529 14.9531 14.9531 k = 0.4762 0.3299 0.3047 ( 1388 PWs) bands (ev): -1.7419 -1.7419 -1.7409 -1.7409 1.3774 1.3774 1.3780 1.3780 6.8509 6.8509 6.8602 6.8602 7.4339 7.4339 7.4447 7.4447 13.0426 13.0426 13.0455 13.0455 14.9883 14.9883 14.9885 14.9885 k = 0.4714 0.3382 0.3047 ( 1380 PWs) bands (ev): -1.7329 -1.7329 -1.7317 -1.7317 1.3869 1.3869 1.3875 1.3875 6.7573 6.7573 6.7663 6.7663 7.4624 7.4624 7.4730 7.4730 13.0979 13.0979 13.1012 13.1012 15.0320 15.0320 15.0322 15.0322 k = 0.4667 0.3464 0.3047 ( 1380 PWs) bands (ev): -1.7223 -1.7223 -1.7210 -1.7210 1.3980 1.3980 1.3988 1.3988 6.6570 6.6570 6.6656 6.6656 7.4884 7.4884 7.4986 7.4986 13.1597 13.1597 13.1633 13.1633 15.0841 15.0841 15.0844 15.0844 k = 0.4619 0.3547 0.3047 ( 1380 PWs) bands (ev): -1.7102 -1.7102 -1.7086 -1.7086 1.4107 1.4107 1.4116 1.4116 6.5506 6.5506 6.5589 6.5589 7.5121 7.5121 7.5220 7.5220 13.2266 13.2266 13.2304 13.2304 15.1446 15.1446 15.1449 15.1449 k = 0.4571 0.3629 0.3047 ( 1380 PWs) bands (ev): -1.6965 -1.6965 -1.6948 -1.6948 1.4250 1.4250 1.4260 1.4260 6.4387 6.4387 6.4468 6.4468 7.5341 7.5341 7.5437 7.5437 13.2970 13.2970 13.3010 13.3010 15.2134 15.2134 15.2138 15.2138 k = 0.4524 0.3712 0.3047 ( 1380 PWs) bands (ev): -1.6814 -1.6814 -1.6794 -1.6794 1.4408 1.4408 1.4419 1.4419 6.3221 6.3221 6.3300 6.3300 7.5548 7.5548 7.5639 7.5639 13.3697 13.3697 13.3738 13.3738 15.2901 15.2901 15.2907 15.2907 k = 0.4476 0.3794 0.3047 ( 1372 PWs) bands (ev): -1.6648 -1.6648 -1.6626 -1.6626 1.4581 1.4581 1.4593 1.4593 6.2015 6.2015 6.2093 6.2093 7.5743 7.5743 7.5830 7.5830 13.4436 13.4436 13.4476 13.4476 15.3743 15.3743 15.3750 15.3750 k = 0.4429 0.3876 0.3047 ( 1372 PWs) bands (ev): -1.6468 -1.6468 -1.6444 -1.6444 1.4767 1.4767 1.4780 1.4780 6.0777 6.0777 6.0854 6.0854 7.5929 7.5929 7.6013 7.6013 13.5175 13.5175 13.5215 13.5215 15.4648 15.4648 15.4657 15.4657 k = 0.4381 0.3959 0.3047 ( 1376 PWs) bands (ev): -1.6274 -1.6274 -1.6249 -1.6249 1.4966 1.4966 1.4980 1.4980 5.9512 5.9512 5.9589 5.9589 7.6108 7.6108 7.6188 7.6188 13.5908 13.5908 13.5947 13.5947 15.5602 15.5602 15.5612 15.5612 k = 0.4333 0.4041 0.3047 ( 1376 PWs) bands (ev): -1.6068 -1.6068 -1.6041 -1.6041 1.5177 1.5177 1.5192 1.5192 5.8230 5.8230 5.8307 5.8307 7.6282 7.6282 7.6358 7.6358 13.6630 13.6630 13.6667 13.6667 15.6585 15.6585 15.6597 15.6597 k = 0.4286 0.4124 0.3047 ( 1374 PWs) bands (ev): -1.5851 -1.5851 -1.5821 -1.5821 1.5398 1.5398 1.5414 1.5414 5.6937 5.6937 5.7015 5.7015 7.6452 7.6452 7.6524 7.6524 13.7335 13.7335 13.7371 13.7371 15.7571 15.7571 15.7586 15.7586 k = 0.4238 0.4206 0.3047 ( 1374 PWs) bands (ev): -1.5622 -1.5622 -1.5590 -1.5590 1.5629 1.5629 1.5646 1.5646 5.5640 5.5640 5.5719 5.5719 7.6617 7.6617 7.6687 7.6687 13.8024 13.8024 13.8058 13.8058 15.8528 15.8528 15.8544 15.8544 k = 0.4190 0.4289 0.3047 ( 1370 PWs) bands (ev): -1.5383 -1.5383 -1.5349 -1.5349 1.5867 1.5867 1.5885 1.5885 5.4346 5.4346 5.4426 5.4426 7.6780 7.6780 7.6846 7.6846 13.8695 13.8695 13.8728 13.8728 15.9416 15.9416 15.9435 15.9435 k = 0.4143 0.4371 0.3047 ( 1374 PWs) bands (ev): -1.5135 -1.5135 -1.5100 -1.5100 1.6111 1.6111 1.6130 1.6130 5.3062 5.3062 5.3144 5.3144 7.6939 7.6939 7.7002 7.7002 13.9349 13.9349 13.9379 13.9379 16.0193 16.0193 16.0215 16.0215 k = 0.4095 0.4454 0.3047 ( 1374 PWs) bands (ev): -1.4879 -1.4879 -1.4842 -1.4842 1.6359 1.6359 1.6380 1.6380 5.1795 5.1795 5.1879 5.1879 7.7096 7.7096 7.7156 7.7156 13.9986 13.9986 14.0015 14.0015 16.0817 16.0817 16.0842 16.0842 k = 0.4048 0.4536 0.3047 ( 1378 PWs) bands (ev): -1.4618 -1.4618 -1.4579 -1.4579 1.6609 1.6609 1.6630 1.6630 5.0552 5.0552 5.0638 5.0638 7.7249 7.7249 7.7306 7.7306 14.0608 14.0608 14.0636 14.0636 16.1252 16.1252 16.1281 16.1281 k = 0.4000 0.4619 0.3047 ( 1378 PWs) bands (ev): -1.4351 -1.4351 -1.4311 -1.4311 1.6858 1.6858 1.6880 1.6880 4.9340 4.9340 4.9429 4.9429 7.7399 7.7399 7.7453 7.7453 14.1216 14.1216 14.1243 14.1243 16.1479 16.1479 16.1514 16.1514 k = 0.3952 0.4701 0.3047 ( 1382 PWs) bands (ev): -1.4082 -1.4082 -1.4040 -1.4040 1.7103 1.7103 1.7126 1.7126 4.8167 4.8167 4.8258 4.8258 7.7544 7.7544 7.7596 7.7596 14.1811 14.1811 14.1836 14.1836 16.1500 16.1500 16.1540 16.1540 k = 0.3905 0.4784 0.3047 ( 1382 PWs) bands (ev): -1.3812 -1.3812 -1.3768 -1.3768 1.7342 1.7342 1.7366 1.7366 4.7039 4.7039 4.7133 4.7133 7.7685 7.7685 7.7734 7.7734 14.2392 14.2392 14.2417 14.2417 16.1333 16.1333 16.1379 16.1379 k = 0.3857 0.4866 0.3047 ( 1386 PWs) bands (ev): -1.3543 -1.3543 -1.3497 -1.3497 1.7570 1.7570 1.7595 1.7595 4.5966 4.5966 4.6061 4.6061 7.7820 7.7820 7.7868 7.7868 14.2961 14.2961 14.2985 14.2985 16.1011 16.1011 16.1061 16.1061 k = 0.3810 0.4949 0.3047 ( 1386 PWs) bands (ev): -1.3278 -1.3278 -1.3231 -1.3231 1.7784 1.7784 1.7810 1.7810 4.4953 4.4953 4.5052 4.5052 7.7949 7.7949 7.7995 7.7995 14.3515 14.3515 14.3539 14.3539 16.0570 16.0570 16.0625 16.0625 k = 0.3762 0.5031 0.3047 ( 1386 PWs) bands (ev): -1.3020 -1.3020 -1.2971 -1.2971 1.7981 1.7981 1.8008 1.8008 4.4011 4.4011 4.4111 4.4111 7.8071 7.8071 7.8115 7.8115 14.4053 14.4053 14.4076 14.4076 16.0048 16.0048 16.0106 16.0106 k = 0.3714 0.5114 0.3047 ( 1382 PWs) bands (ev): -1.2772 -1.2772 -1.2721 -1.2721 1.8158 1.8158 1.8185 1.8185 4.3146 4.3146 4.3249 4.3249 7.8185 7.8185 7.8227 7.8227 14.4571 14.4571 14.4594 14.4594 15.9477 15.9477 15.9538 15.9538 k = 0.3667 0.5196 0.3047 ( 1382 PWs) bands (ev): -1.2537 -1.2537 -1.2484 -1.2484 1.8310 1.8310 1.8338 1.8338 4.2367 4.2367 4.2472 4.2472 7.8289 7.8289 7.8330 7.8330 14.5065 14.5065 14.5086 14.5086 15.8887 15.8887 15.8950 15.8950 k = 0.3619 0.5279 0.3047 ( 1382 PWs) bands (ev): -1.2318 -1.2318 -1.2265 -1.2265 1.8436 1.8436 1.8465 1.8465 4.1681 4.1681 4.1788 4.1788 7.8383 7.8383 7.8423 7.8423 14.5527 14.5527 14.5547 14.5547 15.8305 15.8305 15.8371 15.8371 k = 0.3571 0.5361 0.3047 ( 1386 PWs) bands (ev): -1.2121 -1.2121 -1.2066 -1.2066 1.8534 1.8534 1.8564 1.8564 4.1094 4.1094 4.1203 4.1203 7.8466 7.8466 7.8505 7.8505 14.5949 14.5949 14.5967 14.5967 15.7757 15.7757 15.7824 15.7824 k = 0.3524 0.5444 0.3047 ( 1388 PWs) bands (ev): -1.1949 -1.1949 -1.1894 -1.1894 1.8605 1.8605 1.8635 1.8635 4.0611 4.0611 4.0721 4.0721 7.8536 7.8536 7.8574 7.8574 14.6319 14.6319 14.6336 14.6336 15.7265 15.7265 15.7334 15.7334 k = 0.3476 0.5526 0.3047 ( 1388 PWs) bands (ev): -1.1807 -1.1807 -1.1751 -1.1751 1.8651 1.8651 1.8681 1.8681 4.0236 4.0236 4.0347 4.0347 7.8593 7.8593 7.8630 7.8630 14.6624 14.6624 14.6640 14.6640 15.6854 15.6854 15.6924 15.6924 k = 0.3429 0.5609 0.3047 ( 1398 PWs) bands (ev): -1.1700 -1.1700 -1.1643 -1.1643 1.8675 1.8675 1.8705 1.8705 3.9970 3.9970 4.0082 4.0082 7.8634 7.8634 7.8671 7.8671 14.6853 14.6853 14.6866 14.6866 15.6544 15.6544 15.6615 15.6615 k = 0.3381 0.5691 0.3047 ( 1398 PWs) bands (ev): -1.1632 -1.1632 -1.1575 -1.1575 1.8684 1.8684 1.8714 1.8714 3.9813 3.9813 3.9925 3.9925 7.8660 7.8660 7.8697 7.8697 14.6993 14.6993 14.7004 14.7004 15.6352 15.6352 15.6423 15.6423 k = 0.3333 0.5774 0.3047 ( 1398 PWs) bands (ev): -1.1608 -1.1608 -1.1551 -1.1551 1.8685 1.8685 1.8715 1.8715 3.9761 3.9761 3.9874 3.9874 7.8669 7.8669 7.8705 7.8705 14.7039 14.7039 14.7049 14.7049 15.6287 15.6287 15.6358 15.6358 k = 0.3333 0.5774 0.3047 ( 1398 PWs) bands (ev): -1.1608 -1.1608 -1.1551 -1.1551 1.8685 1.8685 1.8715 1.8715 3.9761 3.9761 3.9874 3.9874 7.8669 7.8669 7.8705 7.8705 14.7039 14.7039 14.7049 14.7049 15.6287 15.6287 15.6358 15.6358 k = 0.3285 0.5690 0.3047 ( 1398 PWs) bands (ev): -1.1634 -1.1634 -1.1577 -1.1577 1.8687 1.8687 1.8717 1.8717 3.9812 3.9812 3.9925 3.9925 7.8660 7.8660 7.8696 7.8696 14.6994 14.6994 14.7005 14.7005 15.6352 15.6352 15.6423 15.6423 k = 0.3237 0.5606 0.3047 ( 1398 PWs) bands (ev): -1.1714 -1.1714 -1.1657 -1.1657 1.8701 1.8701 1.8731 1.8731 3.9962 3.9962 4.0075 4.0075 7.8631 7.8631 7.8668 7.8668 14.6868 14.6868 14.6881 14.6881 15.6540 15.6540 15.6611 15.6611 k = 0.3188 0.5522 0.3047 ( 1390 PWs) bands (ev): -1.1852 -1.1852 -1.1796 -1.1796 1.8737 1.8737 1.8767 1.8767 4.0204 4.0204 4.0316 4.0316 7.8581 7.8581 7.8619 7.8619 14.6680 14.6680 14.6695 14.6695 15.6835 15.6835 15.6905 15.6905 k = 0.3140 0.5439 0.3047 ( 1386 PWs) bands (ev): -1.2051 -1.2051 -1.1996 -1.1996 1.8805 1.8805 1.8836 1.8836 4.0530 4.0530 4.0642 4.0642 7.8511 7.8511 7.8549 7.8549 14.6449 14.6449 14.6466 14.6466 15.7218 15.7218 15.7288 15.7288 k = 0.3092 0.5355 0.3047 ( 1382 PWs) bands (ev): -1.2311 -1.2311 -1.2257 -1.2257 1.8914 1.8914 1.8945 1.8945 4.0934 4.0934 4.1045 4.1045 7.8419 7.8419 7.8458 7.8458 14.6195 14.6195 14.6212 14.6212 15.7673 15.7673 15.7742 15.7742 k = 0.3043 0.5271 0.3047 ( 1378 PWs) bands (ev): -1.2635 -1.2635 -1.2582 -1.2582 1.9071 1.9071 1.9102 1.9102 4.1408 4.1408 4.1518 4.1518 7.8305 7.8305 7.8345 7.8345 14.5932 14.5932 14.5951 14.5951 15.8182 15.8182 15.8252 15.8252 k = 0.2995 0.5188 0.3047 ( 1378 PWs) bands (ev): -1.3020 -1.3020 -1.2969 -1.2969 1.9282 1.9282 1.9313 1.9313 4.1945 4.1945 4.2055 4.2055 7.8169 7.8169 7.8209 7.8209 14.5674 14.5674 14.5693 14.5693 15.8733 15.8733 15.8803 15.8803 k = 0.2947 0.5104 0.3047 ( 1386 PWs) bands (ev): -1.3465 -1.3465 -1.3417 -1.3417 1.9551 1.9551 1.9582 1.9582 4.2540 4.2540 4.2649 4.2649 7.8009 7.8009 7.8051 7.8051 14.5429 14.5429 14.5449 14.5449 15.9316 15.9316 15.9385 15.9385 k = 0.2899 0.5020 0.3047 ( 1386 PWs) bands (ev): -1.3968 -1.3968 -1.3922 -1.3922 1.9880 1.9880 1.9911 1.9911 4.3187 4.3187 4.3295 4.3295 7.7827 7.7827 7.7870 7.7870 14.5206 14.5206 14.5225 14.5225 15.9921 15.9921 15.9989 15.9989 k = 0.2850 0.4937 0.3047 ( 1386 PWs) bands (ev): -1.4525 -1.4525 -1.4480 -1.4480 2.0269 2.0269 2.0302 2.0302 4.3881 4.3881 4.3989 4.3989 7.7624 7.7624 7.7668 7.7668 14.5009 14.5009 14.5028 14.5028 16.0541 16.0541 16.0609 16.0609 k = 0.2802 0.4853 0.3047 ( 1382 PWs) bands (ev): -1.5131 -1.5131 -1.5089 -1.5089 2.0720 2.0720 2.0754 2.0754 4.4617 4.4617 4.4725 4.4725 7.7398 7.7398 7.7444 7.7444 14.4841 14.4841 14.4860 14.4860 16.1169 16.1169 16.1237 16.1237 k = 0.2754 0.4769 0.3047 ( 1382 PWs) bands (ev): -1.5782 -1.5782 -1.5742 -1.5742 2.1231 2.1231 2.1265 2.1265 4.5392 4.5392 4.5499 4.5499 7.7151 7.7151 7.7199 7.7199 14.4706 14.4706 14.4724 14.4724 16.1801 16.1801 16.1869 16.1869 k = 0.2705 0.4686 0.3047 ( 1386 PWs) bands (ev): -1.6473 -1.6473 -1.6436 -1.6436 2.1798 2.1798 2.1834 2.1834 4.6202 4.6202 4.6308 4.6308 7.6885 7.6885 7.6933 7.6933 14.4603 14.4603 14.4622 14.4622 16.2432 16.2432 16.2499 16.2499 k = 0.2657 0.4602 0.3047 ( 1386 PWs) bands (ev): -1.7200 -1.7200 -1.7165 -1.7165 2.2422 2.2422 2.2458 2.2458 4.7043 4.7043 4.7149 4.7149 7.6599 7.6599 7.6649 7.6649 14.4534 14.4534 14.4552 14.4552 16.3057 16.3057 16.3123 16.3123 k = 0.2609 0.4518 0.3047 ( 1378 PWs) bands (ev): -1.7957 -1.7957 -1.7924 -1.7924 2.3097 2.3097 2.3135 2.3135 4.7913 4.7913 4.8019 4.8019 7.6295 7.6295 7.6348 7.6348 14.4497 14.4497 14.4515 14.4515 16.3673 16.3673 16.3738 16.3738 k = 0.2560 0.4435 0.3047 ( 1378 PWs) bands (ev): -1.8741 -1.8741 -1.8710 -1.8710 2.3822 2.3822 2.3861 2.3861 4.8808 4.8808 4.8914 4.8914 7.5975 7.5975 7.6029 7.6029 14.4493 14.4493 14.4511 14.4511 16.4276 16.4276 16.4341 16.4341 k = 0.2512 0.4351 0.3047 ( 1376 PWs) bands (ev): -1.9545 -1.9545 -1.9516 -1.9516 2.4593 2.4593 2.4633 2.4633 4.9727 4.9727 4.9833 4.9833 7.5640 7.5640 7.5697 7.5697 14.4519 14.4519 14.4537 14.4537 16.4864 16.4864 16.4928 16.4928 k = 0.2464 0.4267 0.3047 ( 1376 PWs) bands (ev): -2.0368 -2.0368 -2.0340 -2.0340 2.5408 2.5408 2.5449 2.5449 5.0667 5.0667 5.0772 5.0772 7.5293 7.5293 7.5351 7.5351 14.4574 14.4574 14.4592 14.4592 16.5434 16.5434 16.5497 16.5497 k = 0.2415 0.4184 0.3047 ( 1380 PWs) bands (ev): -2.1204 -2.1204 -2.1178 -2.1178 2.6263 2.6263 2.6305 2.6305 5.1624 5.1624 5.1729 5.1729 7.4935 7.4935 7.4995 7.4995 14.4656 14.4656 14.4674 14.4674 16.5985 16.5985 16.6047 16.6047 k = 0.2367 0.4100 0.3047 ( 1376 PWs) bands (ev): -2.2050 -2.2050 -2.2026 -2.2026 2.7156 2.7156 2.7199 2.7199 5.2598 5.2598 5.2703 5.2703 7.4568 7.4568 7.4631 7.4631 14.4763 14.4763 14.4781 14.4781 16.6515 16.6515 16.6577 16.6577 k = 0.2319 0.4016 0.3047 ( 1376 PWs) bands (ev): -2.2904 -2.2904 -2.2881 -2.2881 2.8083 2.8083 2.8127 2.8127 5.3586 5.3586 5.3690 5.3690 7.4195 7.4195 7.4261 7.4261 14.4892 14.4892 14.4911 14.4911 16.7024 16.7024 16.7085 16.7085 k = 0.2271 0.3933 0.3047 ( 1380 PWs) bands (ev): -2.3761 -2.3761 -2.3740 -2.3740 2.9041 2.9041 2.9086 2.9086 5.4585 5.4585 5.4688 5.4688 7.3819 7.3819 7.3887 7.3887 14.5040 14.5040 14.5060 14.5060 16.7512 16.7512 16.7573 16.7573 k = 0.2222 0.3849 0.3047 ( 1380 PWs) bands (ev): -2.4620 -2.4620 -2.4600 -2.4600 3.0029 3.0029 3.0075 3.0075 5.5592 5.5592 5.5695 5.5695 7.3442 7.3442 7.3514 7.3514 14.5207 14.5207 14.5227 14.5227 16.7979 16.7979 16.8041 16.8041 k = 0.2174 0.3765 0.3047 ( 1380 PWs) bands (ev): -2.5479 -2.5479 -2.5460 -2.5460 3.1043 3.1043 3.1090 3.1090 5.6605 5.6605 5.6707 5.6707 7.3069 7.3069 7.3143 7.3143 14.5388 14.5388 14.5409 14.5409 16.8425 16.8425 16.8489 16.8489 k = 0.2126 0.3682 0.3047 ( 1380 PWs) bands (ev): -2.6334 -2.6334 -2.6316 -2.6316 3.2080 3.2080 3.2127 3.2127 5.7621 5.7621 5.7722 5.7722 7.2703 7.2703 7.2780 7.2780 14.5583 14.5583 14.5604 14.5604 16.8852 16.8852 16.8920 16.8920 k = 0.2077 0.3598 0.3047 ( 1380 PWs) bands (ev): -2.7185 -2.7185 -2.7168 -2.7168 3.3137 3.3137 3.3186 3.3186 5.8636 5.8636 5.8736 5.8736 7.2348 7.2348 7.2429 7.2429 14.5789 14.5789 14.5810 14.5810 16.9261 16.9261 16.9332 16.9332 k = 0.2029 0.3514 0.3047 ( 1384 PWs) bands (ev): -2.8029 -2.8029 -2.8013 -2.8013 3.4213 3.4213 3.4262 3.4262 5.9646 5.9646 5.9744 5.9744 7.2010 7.2010 7.2096 7.2096 14.6004 14.6004 14.6026 14.6026 16.9650 16.9650 16.9727 16.9727 k = 0.1981 0.3431 0.3047 ( 1384 PWs) bands (ev): -2.8864 -2.8864 -2.8849 -2.8849 3.5302 3.5302 3.5352 3.5352 6.0645 6.0645 6.0741 6.0741 7.1696 7.1696 7.1786 7.1786 14.6228 14.6228 14.6250 14.6250 17.0020 17.0020 17.0104 17.0104 k = 0.1932 0.3347 0.3047 ( 1376 PWs) bands (ev): -2.9690 -2.9690 -2.9676 -2.9676 3.6403 3.6403 3.6454 3.6454 6.1626 6.1626 6.1719 6.1719 7.1415 7.1415 7.1510 7.1510 14.6458 14.6458 14.6481 14.6481 17.0367 17.0367 17.0459 17.0459 k = 0.1884 0.3263 0.3047 ( 1376 PWs) bands (ev): -3.0506 -3.0506 -3.0492 -3.0492 3.7511 3.7511 3.7562 3.7562 6.2579 6.2579 6.2668 6.2668 7.1179 7.1179 7.1280 7.1280 14.6695 14.6695 14.6719 14.6719 17.0687 17.0687 17.0789 17.0789 k = 0.1836 0.3180 0.3047 ( 1376 PWs) bands (ev): -3.1309 -3.1309 -3.1296 -3.1296 3.8623 3.8623 3.8675 3.8675 6.3490 6.3490 6.3574 6.3574 7.1003 7.1003 7.1110 7.1110 14.6939 14.6939 14.6963 14.6963 17.0973 17.0973 17.1086 17.1086 k = 0.1787 0.3096 0.3047 ( 1372 PWs) bands (ev): -3.2099 -3.2099 -3.2087 -3.2087 3.9734 3.9734 3.9786 3.9786 6.4340 6.4340 6.4417 6.4417 7.0909 7.0909 7.1023 7.1023 14.7189 14.7189 14.7214 14.7214 17.1217 17.1217 17.1342 17.1342 k = 0.1739 0.3012 0.3047 ( 1368 PWs) bands (ev): -3.2876 -3.2876 -3.2864 -3.2864 4.0839 4.0839 4.0892 4.0892 6.5105 6.5105 6.5172 6.5172 7.0926 7.0926 7.1046 7.1046 14.7447 14.7447 14.7472 14.7472 17.1408 17.1408 17.1546 17.1546 k = 0.1691 0.2929 0.3047 ( 1372 PWs) bands (ev): -3.3637 -3.3637 -3.3626 -3.3626 4.1933 4.1933 4.1986 4.1986 6.5756 6.5756 6.5812 6.5812 7.1085 7.1085 7.1210 7.1210 14.7712 14.7712 14.7739 14.7739 17.1536 17.1536 17.1685 17.1685 k = 0.1643 0.2845 0.3047 ( 1368 PWs) bands (ev): -3.4383 -3.4383 -3.4372 -3.4372 4.3009 4.3009 4.3063 4.3063 6.6276 6.6276 6.6321 6.6321 7.1409 7.1409 7.1537 7.1537 14.7988 14.7988 14.8016 14.8016 17.1591 17.1591 17.1751 17.1751 k = 0.1594 0.2761 0.3047 ( 1360 PWs) bands (ev): -3.5112 -3.5112 -3.5101 -3.5101 4.4060 4.4060 4.4115 4.4115 6.6667 6.6667 6.6705 6.6705 7.1896 7.1896 7.2025 7.2025 14.8274 14.8274 14.8303 14.8303 17.1567 17.1567 17.1737 17.1737 k = 0.1546 0.2678 0.3047 ( 1360 PWs) bands (ev): -3.5824 -3.5824 -3.5814 -3.5814 4.5079 4.5079 4.5134 4.5134 6.6959 6.6959 6.6999 6.6999 7.2521 7.2521 7.2649 7.2649 14.8574 14.8574 14.8604 14.8604 17.1464 17.1464 17.1641 17.1641 k = 0.1498 0.2594 0.3047 ( 1360 PWs) bands (ev): -3.6519 -3.6519 -3.6509 -3.6509 4.6055 4.6055 4.6111 4.6111 6.7197 6.7197 6.7244 6.7244 7.3246 7.3246 7.3372 7.3372 14.8887 14.8887 14.8919 14.8919 17.1287 17.1287 17.1469 17.1469 k = 0.1449 0.2510 0.3047 ( 1360 PWs) bands (ev): -3.7195 -3.7195 -3.7186 -3.7186 4.6982 4.6982 4.7038 4.7038 6.7425 6.7425 6.7481 6.7481 7.4035 7.4035 7.4158 7.4158 14.9218 14.9218 14.9251 14.9251 17.1045 17.1045 17.1229 17.1229 k = 0.1401 0.2427 0.3047 ( 1360 PWs) bands (ev): -3.7853 -3.7853 -3.7844 -3.7844 4.7848 4.7848 4.7904 4.7904 6.7678 6.7678 6.7742 6.7742 7.4861 7.4861 7.4982 7.4982 14.9567 14.9567 14.9602 14.9602 17.0748 17.0748 17.0932 17.0932 k = 0.1353 0.2343 0.3047 ( 1360 PWs) bands (ev): -3.8492 -3.8492 -3.8483 -3.8483 4.8644 4.8644 4.8701 4.8701 6.7981 6.7981 6.8053 6.8053 7.5706 7.5706 7.5823 7.5823 14.9935 14.9935 14.9973 14.9973 17.0407 17.0407 17.0592 17.0592 k = 0.1304 0.2259 0.3047 ( 1360 PWs) bands (ev): -3.9111 -3.9111 -3.9103 -3.9103 4.9364 4.9364 4.9421 4.9421 6.8353 6.8353 6.8431 6.8431 7.6555 7.6555 7.6670 7.6670 15.0326 15.0326 15.0366 15.0366 17.0034 17.0034 17.0218 17.0218 k = 0.1256 0.2176 0.3047 ( 1364 PWs) bands (ev): -3.9710 -3.9710 -3.9702 -3.9702 5.0001 5.0001 5.0057 5.0057 6.8806 6.8806 6.8889 6.8889 7.7399 7.7399 7.7511 7.7511 15.0739 15.0739 15.0782 15.0782 16.9637 16.9637 16.9821 16.9821 k = 0.1208 0.2092 0.3047 ( 1366 PWs) bands (ev): -4.0289 -4.0289 -4.0281 -4.0281 5.0551 5.0551 5.0606 5.0606 6.9347 6.9347 6.9435 6.9435 7.8231 7.8231 7.8341 7.8341 15.1176 15.1176 15.1222 15.1222 16.9224 16.9224 16.9407 16.9407 k = 0.1159 0.2008 0.3047 ( 1370 PWs) bands (ev): -4.0847 -4.0847 -4.0840 -4.0840 5.1014 5.1014 5.1068 5.1068 6.9980 6.9980 7.0069 7.0069 7.9047 7.9047 7.9153 7.9153 15.1637 15.1637 15.1686 15.1686 16.8801 16.8801 16.8984 16.8984 k = 0.1111 0.1925 0.3047 ( 1370 PWs) bands (ev): -4.1385 -4.1385 -4.1377 -4.1377 5.1394 5.1394 5.1446 5.1446 7.0700 7.0700 7.0791 7.0791 7.9842 7.9842 7.9945 7.9945 15.2122 15.2122 15.2174 15.2174 16.8374 16.8374 16.8557 16.8557 k = 0.1063 0.1841 0.3047 ( 1370 PWs) bands (ev): -4.1901 -4.1901 -4.1894 -4.1894 5.1696 5.1696 5.1745 5.1745 7.1503 7.1503 7.1595 7.1595 8.0612 8.0612 8.0713 8.0713 15.2630 15.2630 15.2686 15.2686 16.7947 16.7947 16.8130 16.8130 k = 0.1014 0.1757 0.3047 ( 1374 PWs) bands (ev): -4.2396 -4.2396 -4.2389 -4.2389 5.1926 5.1926 5.1973 5.1973 7.2380 7.2380 7.2471 7.2471 8.1356 8.1356 8.1453 8.1453 15.3158 15.3158 15.3218 15.3218 16.7525 16.7525 16.7708 16.7708 k = 0.0966 0.1673 0.3047 ( 1370 PWs) bands (ev): -4.2869 -4.2869 -4.2862 -4.2862 5.2095 5.2095 5.2139 5.2139 7.3320 7.3320 7.3411 7.3411 8.2071 8.2071 8.2165 8.2165 15.3703 15.3703 15.3767 15.3767 16.7111 16.7111 16.7296 16.7296 k = 0.0918 0.1590 0.3047 ( 1374 PWs) bands (ev): -4.3320 -4.3320 -4.3314 -4.3314 5.2210 5.2210 5.2251 5.2251 7.4312 7.4312 7.4402 7.4402 8.2756 8.2756 8.2846 8.2846 15.4260 15.4260 15.4329 15.4329 16.6710 16.6710 16.6897 16.6897 k = 0.0870 0.1506 0.3047 ( 1378 PWs) bands (ev): -4.3749 -4.3749 -4.3743 -4.3743 5.2281 5.2281 5.2319 5.2319 7.5345 7.5345 7.5433 7.5433 8.3408 8.3408 8.3494 8.3494 15.4821 15.4821 15.4895 15.4895 16.6330 16.6330 16.6518 16.6518 k = 0.0821 0.1422 0.3047 ( 1374 PWs) bands (ev): -4.4155 -4.4155 -4.4150 -4.4150 5.2315 5.2315 5.2350 5.2350 7.6408 7.6408 7.6493 7.6493 8.4027 8.4027 8.4109 8.4109 15.5376 15.5376 15.5455 15.5455 16.5977 16.5977 16.6166 16.6166 k = 0.0773 0.1339 0.3047 ( 1370 PWs) bands (ev): -4.4540 -4.4540 -4.4535 -4.4535 5.2320 5.2320 5.2352 5.2352 7.7488 7.7488 7.7570 7.7570 8.4611 8.4611 8.4689 8.4689 15.5911 15.5911 15.5995 15.5995 16.5663 16.5663 16.5854 16.5854 k = 0.0725 0.1255 0.3047 ( 1370 PWs) bands (ev): -4.4901 -4.4901 -4.4896 -4.4896 5.2302 5.2302 5.2331 5.2331 7.8576 7.8576 7.8655 7.8655 8.5161 8.5161 8.5235 8.5235 15.6406 15.6406 15.6495 15.6495 16.5404 16.5404 16.5595 16.5595 k = 0.0676 0.1171 0.3047 ( 1370 PWs) bands (ev): -4.5240 -4.5240 -4.5236 -4.5236 5.2267 5.2267 5.2293 5.2293 7.9661 7.9661 7.9737 7.9737 8.5675 8.5675 8.5744 8.5744 15.6838 15.6838 15.6928 15.6928 16.5221 16.5221 16.5411 16.5411 k = 0.0628 0.1088 0.3047 ( 1372 PWs) bands (ev): -4.5556 -4.5556 -4.5552 -4.5552 5.2219 5.2219 5.2243 5.2243 8.0732 8.0732 8.0805 8.0805 8.6153 8.6153 8.6218 8.6218 15.7179 15.7179 15.7268 15.7268 16.5139 16.5139 16.5322 16.5322 k = 0.0580 0.1004 0.3047 ( 1372 PWs) bands (ev): -4.5849 -4.5849 -4.5845 -4.5845 5.2163 5.2163 5.2184 5.2184 8.1781 8.1781 8.1849 8.1849 8.6595 8.6595 8.6655 8.6655 15.7403 15.7403 15.7487 15.7487 16.5179 16.5179 16.5352 16.5352 k = 0.0531 0.0920 0.3047 ( 1372 PWs) bands (ev): -4.6119 -4.6119 -4.6116 -4.6116 5.2101 5.2101 5.2121 5.2121 8.2796 8.2796 8.2861 8.2861 8.7001 8.7001 8.7057 8.7057 15.7494 15.7494 15.7568 15.7568 16.5355 16.5355 16.5513 16.5513 k = 0.0483 0.0837 0.3047 ( 1372 PWs) bands (ev): -4.6366 -4.6366 -4.6363 -4.6363 5.2038 5.2038 5.2055 5.2055 8.3768 8.3768 8.3829 8.3829 8.7370 8.7370 8.7422 8.7422 15.7453 15.7453 15.7515 15.7515 16.5663 16.5663 16.5803 16.5803 k = 0.0435 0.0753 0.3047 ( 1370 PWs) bands (ev): -4.6590 -4.6590 -4.6587 -4.6587 5.1974 5.1974 5.1989 5.1990 8.4688 8.4688 8.4744 8.4744 8.7704 8.7704 8.7751 8.7751 15.7297 15.7297 15.7345 15.7345 16.6082 16.6082 16.6203 16.6203 k = 0.0386 0.0669 0.3047 ( 1374 PWs) bands (ev): -4.6790 -4.6790 -4.6787 -4.6787 5.1913 5.1913 5.1926 5.1926 8.5546 8.5546 8.5596 8.5596 8.8003 8.8003 8.8044 8.8044 15.7052 15.7052 15.7089 15.7089 16.6580 16.6580 16.6683 16.6683 k = 0.0338 0.0586 0.3047 ( 1376 PWs) bands (ev): -4.6967 -4.6967 -4.6964 -4.6964 5.1855 5.1855 5.1867 5.1867 8.6331 8.6331 8.6376 8.6376 8.8265 8.8265 8.8302 8.8302 15.6753 15.6753 15.6780 15.6780 16.7125 16.7125 16.7211 16.7211 k = 0.0290 0.0502 0.3047 ( 1372 PWs) bands (ev): -4.7120 -4.7120 -4.7118 -4.7118 5.1803 5.1803 5.1813 5.1813 8.7035 8.7035 8.7075 8.7075 8.8493 8.8493 8.8524 8.8524 15.6428 15.6428 15.6448 15.6448 16.7684 16.7684 16.7754 16.7754 k = 0.0242 0.0418 0.3047 ( 1374 PWs) bands (ev): -4.7250 -4.7250 -4.7248 -4.7248 5.1758 5.1758 5.1766 5.1766 8.7648 8.7648 8.7682 8.7682 8.8686 8.8686 8.8712 8.8712 15.6107 15.6107 15.6120 15.6120 16.8223 16.8223 16.8280 16.8280 k = 0.0193 0.0335 0.3047 ( 1370 PWs) bands (ev): -4.7356 -4.7356 -4.7354 -4.7354 5.1719 5.1719 5.1725 5.1725 8.8162 8.8162 8.8190 8.8190 8.8846 8.8846 8.8866 8.8866 15.5812 15.5812 15.5821 15.5821 16.8715 16.8715 16.8759 16.8759 k = 0.0145 0.0251 0.3047 ( 1372 PWs) bands (ev): -4.7438 -4.7438 -4.7437 -4.7437 5.1689 5.1689 5.1693 5.1693 8.8568 8.8568 8.8589 8.8589 8.8973 8.8973 8.8988 8.8988 15.5563 15.5563 15.5569 15.5569 16.9127 16.9127 16.9159 16.9159 k = 0.0097 0.0167 0.3047 ( 1376 PWs) bands (ev): -4.7497 -4.7497 -4.7497 -4.7497 5.1667 5.1667 5.1670 5.1670 8.8855 8.8855 8.8869 8.8869 8.9074 8.9074 8.9082 8.9082 15.5375 15.5375 15.5378 15.5378 16.9426 16.9426 16.9445 16.9445 k = 0.0048 0.0084 0.3047 ( 1376 PWs) bands (ev): -4.7533 -4.7533 -4.7532 -4.7532 5.1654 5.1654 5.1655 5.1655 8.9013 8.9013 8.9018 8.9018 8.9154 8.9154 8.9156 8.9156 15.5257 15.5257 15.5259 15.5259 16.9573 16.9573 16.9578 16.9578 k = 0.0000 0.0000 0.3047 ( 1376 PWs) bands (ev): -4.7544 -4.7544 -4.7544 -4.7544 5.1650 5.1650 5.1650 5.1650 8.9057 8.9057 8.9057 8.9057 8.9190 8.9190 8.9190 8.9190 15.5218 15.5218 15.5218 15.5218 16.9600 16.9600 16.9600 16.9600 k = 0.5000 0.2887 0.3047 ( 1380 PWs) bands (ev): -1.7622 -1.7622 -1.7622 -1.7622 1.3558 1.3558 1.3558 1.3558 7.1777 7.1777 7.1777 7.1777 7.2742 7.2742 7.2742 7.2742 12.9062 12.9062 12.9062 12.9062 14.8908 14.8908 14.8908 14.8908 k = 0.5000 0.2887 0.2952 ( 1380 PWs) bands (ev): -1.8060 -1.8060 -1.7186 -1.7186 1.3125 1.3125 1.4031 1.4031 7.1282 7.1282 7.1902 7.1902 7.2282 7.2282 7.3502 7.3502 12.8578 12.8578 12.9507 12.9507 14.8748 14.8748 14.9235 14.9235 k = 0.5000 0.2887 0.2856 ( 1380 PWs) bands (ev): -1.8499 -1.8499 -1.6755 -1.6755 1.2731 1.2731 1.4540 1.4540 7.0788 7.0788 7.1004 7.1004 7.2790 7.2790 7.4177 7.4177 12.8082 12.8082 12.9885 12.9885 14.8776 14.8776 14.9708 14.9708 k = 0.5000 0.2887 0.2761 ( 1380 PWs) bands (ev): -1.8936 -1.8936 -1.6331 -1.6331 1.2381 1.2381 1.5083 1.5083 7.0007 7.0007 7.0338 7.0338 7.3305 7.3305 7.4759 7.4759 12.7603 12.7603 13.0173 13.0173 14.9008 14.9008 15.0303 15.0303 k = 0.5000 0.2887 0.2666 ( 1388 PWs) bands (ev): -1.9371 -1.9371 -1.5916 -1.5916 1.2076 1.2076 1.5659 1.5659 6.8987 6.8987 6.9868 6.9868 7.3825 7.3825 7.5240 7.5240 12.7164 12.7164 13.0357 13.0357 14.9453 14.9453 15.1003 15.1003 k = 0.5000 0.2887 0.2571 ( 1392 PWs) bands (ev): -1.9800 -1.9800 -1.5512 -1.5512 1.1818 1.1818 1.6265 1.6265 6.7914 6.7914 6.9414 6.9414 7.4349 7.4349 7.5614 7.5614 12.6786 12.6786 13.0432 13.0432 15.0109 15.0109 15.1789 15.1789 k = 0.5000 0.2887 0.2475 ( 1382 PWs) bands (ev): -2.0223 -2.0223 -1.5123 -1.5123 1.1609 1.1609 1.6900 1.6900 6.6799 6.6799 6.8973 6.8973 7.4876 7.4876 7.5878 7.5878 12.6486 12.6486 13.0401 13.0401 15.0968 15.0968 15.2648 15.2648 k = 0.5000 0.2887 0.2380 ( 1382 PWs) bands (ev): -2.0639 -2.0639 -1.4750 -1.4750 1.1452 1.1452 1.7561 1.7561 6.5650 6.5650 6.8544 6.8544 7.5403 7.5403 7.6029 7.6029 12.6275 12.6275 13.0277 13.0277 15.2010 15.2010 15.3565 15.3565 k = 0.5000 0.2887 0.2285 ( 1382 PWs) bands (ev): -2.1046 -2.1046 -1.4395 -1.4395 1.1347 1.1347 1.8246 1.8246 6.4471 6.4471 6.8129 6.8129 7.5913 7.5913 7.6083 7.6083 12.6163 12.6163 13.0074 13.0074 15.3217 15.3217 15.4529 15.4529 k = 0.5000 0.2887 0.2190 ( 1382 PWs) bands (ev): -2.1443 -2.1443 -1.4061 -1.4061 1.1296 1.1296 1.8953 1.8953 6.3270 6.3270 6.7727 6.7727 7.5967 7.5967 7.6476 7.6476 12.6155 12.6155 12.9809 12.9809 15.4567 15.4567 15.5529 15.5529 k = 0.5000 0.2887 0.2095 ( 1384 PWs) bands (ev): -2.1828 -2.1828 -1.3748 -1.3748 1.1300 1.1300 1.9681 1.9681 6.2051 6.2051 6.7339 6.7339 7.5780 7.5780 7.6998 7.6998 12.6251 12.6251 12.9497 12.9497 15.6039 15.6039 15.6554 15.6554 k = 0.5000 0.2887 0.1999 ( 1386 PWs) bands (ev): -2.2202 -2.2202 -1.3460 -1.3460 1.1359 1.1359 2.0427 2.0427 6.0819 6.0819 6.6966 6.6966 7.5483 7.5483 7.7520 7.7520 12.6451 12.6451 12.9152 12.9152 15.7590 15.7590 15.7620 15.7620 k = 0.5000 0.2887 0.1904 ( 1386 PWs) bands (ev): -2.2563 -2.2563 -1.3195 -1.3195 1.1474 1.1474 2.1189 2.1189 5.9579 5.9579 6.6607 6.6607 7.5087 7.5087 7.8037 7.8037 12.6751 12.6751 12.8786 12.8786 15.8635 15.8635 15.9284 15.9284 k = 0.5000 0.2887 0.1809 ( 1382 PWs) bands (ev): -2.2910 -2.2910 -1.2956 -1.2956 1.1642 1.1642 2.1964 2.1964 5.8335 5.8335 6.6264 6.6264 7.4602 7.4602 7.8547 7.8547 12.7143 12.7143 12.8408 12.8408 15.9668 15.9668 16.1027 16.1027 k = 0.5000 0.2887 0.1714 ( 1382 PWs) bands (ev): -2.3243 -2.3243 -1.2741 -1.2741 1.1864 1.1864 2.2751 2.2751 5.7093 5.7093 6.5937 6.5937 7.4036 7.4036 7.9048 7.9048 12.7621 12.7621 12.8027 12.8027 16.0677 16.0677 16.2834 16.2834 k = 0.5000 0.2887 0.1619 ( 1382 PWs) bands (ev): -2.3561 -2.3561 -1.2552 -1.2552 1.2136 1.2136 2.3545 2.3545 5.5856 5.5856 6.5625 6.5625 7.3401 7.3401 7.9538 7.9538 12.7645 12.7645 12.8177 12.8177 16.1648 16.1648 16.4696 16.4696 k = 0.5000 0.2887 0.1523 ( 1386 PWs) bands (ev): -2.3863 -2.3863 -1.2386 -1.2386 1.2456 1.2456 2.4345 2.4345 5.4628 5.4628 6.5330 6.5330 7.2707 7.2707 8.0016 8.0016 12.7273 12.7273 12.8798 12.8798 16.2565 16.2565 16.6605 16.6605 k = 0.5000 0.2887 0.1428 ( 1386 PWs) bands (ev): -2.4149 -2.4149 -1.2243 -1.2243 1.2820 1.2820 2.5146 2.5146 5.3416 5.3416 6.5052 6.5052 7.1967 7.1967 8.0478 8.0478 12.6911 12.6911 12.9476 12.9476 16.3409 16.3409 16.8552 16.8552 k = 0.5000 0.2887 0.1333 ( 1386 PWs) bands (ev): -2.4419 -2.4419 -1.2121 -1.2121 1.3223 1.3223 2.5945 2.5945 5.2223 5.2223 6.4790 6.4790 7.1191 7.1191 8.0925 8.0925 12.6563 12.6563 13.0199 13.0199 16.4162 16.4162 17.0532 17.0532 k = 0.5000 0.2887 0.1238 ( 1380 PWs) bands (ev): -2.4671 -2.4671 -1.2018 -1.2018 1.3661 1.3661 2.6737 2.6737 5.1055 5.1055 6.4546 6.4546 7.0391 7.0391 8.1352 8.1352 12.6232 12.6232 13.0958 13.0958 16.4808 16.4808 17.2539 17.2539 k = 0.5000 0.2887 0.1143 ( 1380 PWs) bands (ev): -2.4906 -2.4906 -1.1933 -1.1933 1.4126 1.4126 2.7518 2.7518 4.9917 4.9917 6.4318 6.4318 6.9579 6.9579 8.1758 8.1758 12.5921 12.5921 13.1739 13.1739 16.5331 16.5331 17.2906 17.2906 k = 0.5000 0.2887 0.1047 ( 1384 PWs) bands (ev): -2.5124 -2.5124 -1.1864 -1.1864 1.4614 1.4614 2.8282 2.8282 4.8815 4.8815 6.4108 6.4108 6.8767 6.8767 8.2142 8.2142 12.5629 12.5629 13.2533 13.2533 16.5723 16.5723 17.2047 17.2047 k = 0.5000 0.2887 0.0952 ( 1378 PWs) bands (ev): -2.5324 -2.5324 -1.1808 -1.1808 1.5115 1.5115 2.9023 2.9023 4.7757 4.7757 6.3916 6.3916 6.7965 6.7965 8.2501 8.2501 12.5360 12.5360 13.3327 13.3327 16.5980 16.5980 17.1254 17.1254 k = 0.5000 0.2887 0.0857 ( 1382 PWs) bands (ev): -2.5505 -2.5505 -1.1765 -1.1765 1.5622 1.5622 2.9734 2.9734 4.6751 4.6751 6.3742 6.3742 6.7186 6.7186 8.2832 8.2832 12.5114 12.5114 13.4109 13.4109 16.6109 16.6109 17.0527 17.0527 k = 0.5000 0.2887 0.0762 ( 1382 PWs) bands (ev): -2.5668 -2.5668 -1.1731 -1.1731 1.6124 1.6124 3.0407 3.0407 4.5804 4.5804 6.3585 6.3585 6.6441 6.6441 8.3135 8.3135 12.4891 12.4891 13.4866 13.4866 16.6123 16.6123 16.9871 16.9871 k = 0.5000 0.2887 0.0666 ( 1376 PWs) bands (ev): -2.5812 -2.5812 -1.1705 -1.1705 1.6611 1.6611 3.1033 3.1033 4.4927 4.4927 6.3447 6.3447 6.5744 6.5744 8.3407 8.3407 12.4694 12.4694 13.5584 13.5584 16.6043 16.6043 16.9286 16.9286 k = 0.5000 0.2887 0.0571 ( 1376 PWs) bands (ev): -2.5937 -2.5937 -1.1686 -1.1686 1.7071 1.7071 3.1605 3.1605 4.4130 4.4130 6.3327 6.3327 6.5105 6.5105 8.3647 8.3647 12.4521 12.4521 13.6249 13.6249 16.5895 16.5895 16.8775 16.8775 k = 0.5000 0.2887 0.0476 ( 1384 PWs) bands (ev): -2.6044 -2.6044 -1.1672 -1.1672 1.7493 1.7493 3.2111 3.2111 4.3426 4.3426 6.3225 6.3225 6.4538 6.4538 8.3852 8.3852 12.4375 12.4375 13.6847 13.6847 16.5707 16.5707 16.8339 16.8339 k = 0.5000 0.2887 0.0381 ( 1378 PWs) bands (ev): -2.6131 -2.6131 -1.1662 -1.1662 1.7862 1.7862 3.2542 3.2542 4.2826 4.2826 6.3141 6.3141 6.4054 6.4054 8.4022 8.4022 12.4255 12.4255 13.7362 13.7362 16.5507 16.5507 16.7980 16.7980 k = 0.5000 0.2887 0.0286 ( 1378 PWs) bands (ev): -2.6199 -2.6199 -1.1656 -1.1656 1.8166 1.8166 3.2889 3.2889 4.2343 4.2343 6.3075 6.3075 6.3665 6.3665 8.4156 8.4156 12.4161 12.4161 13.7781 13.7781 16.5321 16.5321 16.7700 16.7700 k = 0.5000 0.2887 0.0190 ( 1378 PWs) bands (ev): -2.6247 -2.6247 -1.1651 -1.1651 1.8393 1.8393 3.3144 3.3144 4.1989 4.1989 6.3026 6.3026 6.3381 6.3381 8.4252 8.4252 12.4093 12.4093 13.8090 13.8090 16.5171 16.5171 16.7499 16.7499 k = 0.5000 0.2887 0.0095 ( 1380 PWs) bands (ev): -2.6277 -2.6277 -1.1649 -1.1649 1.8533 1.8533 3.3299 3.3299 4.1772 4.1772 6.2994 6.2994 6.3210 6.3210 8.4310 8.4310 12.4053 12.4053 13.8280 13.8280 16.5073 16.5073 16.7378 16.7378 k = 0.5000 0.2887-0.0000 ( 1372 PWs) bands (ev): -2.6286 -2.6286 -1.1648 -1.1648 1.8581 1.8581 3.3352 3.3352 4.1699 4.1699 6.2982 6.2982 6.3154 6.3154 8.4329 8.4329 12.4040 12.4040 13.8344 13.8344 16.5040 16.5040 16.7337 16.7337 k = 0.3333 0.5774-0.0000 ( 1398 PWs) bands (ev): -1.4594 -1.4544 -1.4513 -1.4513 2.8819 2.8819 3.3638 3.3668 3.3680 3.3680 5.5508 5.5618 5.5618 5.5653 5.7992 5.7992 11.8807 11.8807 17.7891 17.7891 18.4752 18.4761 18.4762 18.4762 k = 0.3333 0.5774 0.0095 ( 1395 PWs) bands (ev): -1.4588 -1.4538 -1.4507 -1.4507 2.8830 2.8830 3.3577 3.3607 3.3619 3.3619 5.5585 5.5694 5.5694 5.5729 5.7959 5.7959 11.8862 11.8862 17.7882 17.7882 18.4500 18.4508 18.4510 18.4510 k = 0.3333 0.5774 0.0190 ( 1392 PWs) bands (ev): -1.4570 -1.4520 -1.4489 -1.4489 2.8864 2.8864 3.3398 3.3426 3.3440 3.3440 5.5810 5.5918 5.5918 5.5953 5.7861 5.7861 11.9026 11.9026 17.7855 17.7855 18.3801 18.3805 18.3811 18.3811 k = 0.3333 0.5774 0.0286 ( 1392 PWs) bands (ev): -1.4540 -1.4490 -1.4459 -1.4459 2.8920 2.8920 3.3108 3.3134 3.3149 3.3149 5.6177 5.6283 5.6283 5.6317 5.7698 5.7698 11.9298 11.9298 17.7808 17.7808 18.2769 18.2771 18.2779 18.2779 k = 0.3333 0.5774 0.0381 ( 1392 PWs) bands (ev): -1.4498 -1.4449 -1.4418 -1.4418 2.8999 2.8999 3.2720 3.2742 3.2759 3.2759 5.6674 5.6774 5.6774 5.6810 5.7476 5.7476 11.9676 11.9676 17.7742 17.7742 18.1510 18.1511 18.1520 18.1520 k = 0.3333 0.5774 0.0476 ( 1383 PWs) bands (ev): -1.4445 -1.4396 -1.4365 -1.4365 2.9100 2.9100 3.2245 3.2265 3.2283 3.2283 5.7165 5.7165 5.7285 5.7409 5.7409 5.7417 12.0157 12.0157 17.7654 17.7654 18.0096 18.0098 18.0108 18.0108 k = 0.3333 0.5774 0.0571 ( 1383 PWs) bands (ev): -1.4381 -1.4332 -1.4300 -1.4300 2.9224 2.9224 3.1700 3.1716 3.1737 3.1737 5.6839 5.6839 5.7995 5.8101 5.8101 5.8123 12.0739 12.0739 17.7543 17.7543 17.8576 17.8580 17.8590 17.8590 k = 0.3333 0.5774 0.0666 ( 1383 PWs) bands (ev): -1.4305 -1.4257 -1.4225 -1.4225 2.9369 2.9369 3.1098 3.1110 3.1133 3.1133 5.6445 5.6445 5.8791 5.8892 5.8892 5.8914 12.1416 12.1416 17.6983 17.6990 17.6997 17.6997 17.7409 17.7409 k = 0.3333 0.5774 0.0762 ( 1383 PWs) bands (ev): -1.4220 -1.4172 -1.4140 -1.4140 2.9537 2.9537 3.0452 3.0461 3.0486 3.0486 5.6001 5.6001 5.9657 5.9755 5.9755 5.9776 12.2185 12.2185 17.5341 17.5351 17.5358 17.5358 17.7244 17.7244 k = 0.3333 0.5774 0.0857 ( 1389 PWs) bands (ev): -1.4125 -1.4078 -1.4045 -1.4045 2.9720 2.9720 2.9774 2.9779 2.9814 2.9814 5.5512 5.5512 6.0581 6.0676 6.0676 6.0695 12.3041 12.3041 17.3667 17.3679 17.3685 17.3685 17.7050 17.7050 k = 0.3333 0.5774 0.0952 ( 1389 PWs) bands (ev): -1.4020 -1.3974 -1.3941 -1.3941 2.9074 2.9076 2.9103 2.9103 2.9942 2.9942 5.4981 5.4981 6.1552 6.1645 6.1645 6.1662 12.3981 12.3981 17.1975 17.1990 17.1994 17.1994 17.6821 17.6821 k = 0.3333 0.5774 0.1047 ( 1392 PWs) bands (ev): -1.3907 -1.3861 -1.3828 -1.3828 2.8360 2.8360 2.8389 2.8389 3.0176 3.0176 5.4414 5.4414 6.2560 6.2650 6.2650 6.2665 12.4997 12.4997 17.0276 17.0294 17.0298 17.0298 17.6555 17.6555 k = 0.3333 0.5774 0.1143 ( 1392 PWs) bands (ev): -1.3786 -1.3741 -1.3707 -1.3707 2.7638 2.7641 2.7669 2.7669 3.0432 3.0432 5.3814 5.3814 6.3595 6.3683 6.3683 6.3696 12.6087 12.6087 16.8581 16.8602 16.8604 16.8604 17.6246 17.6246 k = 0.3333 0.5774 0.1238 ( 1392 PWs) bands (ev): -1.3658 -1.3615 -1.3580 -1.3580 2.6917 2.6922 2.6950 2.6950 3.0710 3.0710 5.3186 5.3186 6.4650 6.4735 6.4735 6.4746 12.7246 12.7246 16.6899 16.6921 16.6922 16.6922 17.5890 17.5890 k = 0.3333 0.5774 0.1333 ( 1392 PWs) bands (ev): -1.3524 -1.3482 -1.3447 -1.3447 2.6204 2.6211 2.6237 2.6237 3.1010 3.1010 5.2533 5.2533 6.5715 6.5798 6.5798 6.5808 12.8467 12.8467 16.5236 16.5260 16.5260 16.5260 17.5483 17.5483 k = 0.3333 0.5774 0.1428 ( 1386 PWs) bands (ev): -1.3385 -1.3344 -1.3308 -1.3308 2.5503 2.5511 2.5537 2.5537 3.1331 3.1331 5.1859 5.1859 6.6785 6.6865 6.6865 6.6873 12.9748 12.9748 16.3600 16.3625 16.3625 16.3626 17.5019 17.5019 k = 0.3333 0.5774 0.1523 ( 1380 PWs) bands (ev): -1.3242 -1.3203 -1.3166 -1.3166 2.4818 2.4827 2.4853 2.4853 3.1673 3.1673 5.1168 5.1168 6.7851 6.7930 6.7930 6.7936 13.1084 13.1084 16.1999 16.2025 16.2025 16.2027 17.4494 17.4494 k = 0.3333 0.5774 0.1619 ( 1380 PWs) bands (ev): -1.3097 -1.3059 -1.3022 -1.3022 2.4154 2.4164 2.4189 2.4189 3.2036 3.2036 5.0462 5.0462 6.8908 6.8984 6.8984 6.8988 13.2469 13.2469 16.0440 16.0466 16.0466 16.0468 17.3902 17.3902 k = 0.3333 0.5774 0.1714 ( 1374 PWs) bands (ev): -1.2951 -1.2914 -1.2876 -1.2876 2.3514 2.3525 2.3550 2.3550 3.2421 3.2421 4.9746 4.9746 6.9947 7.0021 7.0021 7.0023 13.3900 13.3900 15.8930 15.8956 15.8956 15.8959 17.3240 17.3240 k = 0.3333 0.5774 0.1809 ( 1374 PWs) bands (ev): -1.2804 -1.2770 -1.2730 -1.2730 2.2902 2.2914 2.2938 2.2938 3.2826 3.2826 4.9022 4.9022 7.0963 7.1035 7.1035 7.1035 13.5373 13.5373 15.7476 15.7502 15.7502 15.7504 17.2504 17.2504 k = 0.3333 0.5774 0.1904 ( 1374 PWs) bands (ev): -1.2660 -1.2627 -1.2587 -1.2587 2.2321 2.2333 2.2357 2.2357 3.3251 3.3251 4.8292 4.8292 7.1947 7.2015 7.2017 7.2017 13.6883 13.6883 15.6085 15.6111 15.6111 15.6113 17.1690 17.1690 k = 0.3333 0.5774 0.1999 ( 1374 PWs) bands (ev): -1.2518 -1.2488 -1.2446 -1.2446 2.1774 2.1786 2.1810 2.1810 3.3697 3.3697 4.7560 4.7560 7.2893 7.2956 7.2961 7.2961 13.8426 13.8426 15.4764 15.4790 15.4790 15.4792 17.0797 17.0797 k = 0.3333 0.5774 0.2095 ( 1368 PWs) bands (ev): -1.2381 -1.2353 -1.2310 -1.2310 2.1264 2.1275 2.1300 2.1300 3.4162 3.4162 4.6826 4.6826 7.3793 7.3852 7.3859 7.3859 13.9998 13.9998 15.3522 15.3547 15.3547 15.3549 16.9824 16.9824 k = 0.3333 0.5774 0.2190 ( 1374 PWs) bands (ev): -1.2251 -1.2225 -1.2181 -1.2181 2.0793 2.0804 2.0829 2.0829 3.4647 3.4647 4.6094 4.6094 7.4640 7.4694 7.4703 7.4703 14.1595 14.1595 15.2366 15.2390 15.2390 15.2391 16.8770 16.8770 k = 0.3333 0.5774 0.2285 ( 1374 PWs) bands (ev): -1.2128 -1.2105 -1.2060 -1.2060 2.0364 2.0375 2.0400 2.0400 3.5151 3.5151 4.5364 4.5364 7.5426 7.5475 7.5487 7.5487 14.3213 14.3213 15.1303 15.1327 15.1327 15.1327 16.7639 16.7639 k = 0.3333 0.5774 0.2380 ( 1380 PWs) bands (ev): -1.2016 -1.1995 -1.1948 -1.1948 1.9980 1.9989 2.0015 2.0015 3.5673 3.5673 4.4640 4.4640 7.6143 7.6186 7.6201 7.6201 14.4846 14.4846 15.0343 15.0365 15.0365 15.0365 16.6433 16.6433 k = 0.3333 0.5774 0.2475 ( 1386 PWs) bands (ev): -1.1914 -1.1896 -1.1848 -1.1848 1.9642 1.9650 1.9676 1.9676 3.6214 3.6214 4.3922 4.3922 7.6784 7.6821 7.6839 7.6839 14.6492 14.6492 14.9491 14.9511 14.9513 14.9513 16.5155 16.5155 k = 0.3333 0.5774 0.2571 ( 1386 PWs) bands (ev): -1.1825 -1.1810 -1.1760 -1.1760 1.9353 1.9360 1.9387 1.9387 3.6773 3.6773 4.3211 4.3211 7.7341 7.7372 7.7393 7.7393 14.8142 14.8142 14.8757 14.8774 14.8778 14.8778 16.3812 16.3812 k = 0.3333 0.5774 0.2666 ( 1386 PWs) bands (ev): -1.1750 -1.1738 -1.1686 -1.1686 1.9114 1.9120 1.9147 1.9147 3.7349 3.7349 4.2510 4.2510 7.7807 7.7833 7.7857 7.7857 14.8146 14.8160 14.8163 14.8163 14.9798 14.9798 16.2409 16.2409 k = 0.3333 0.5774 0.2761 ( 1392 PWs) bands (ev): -1.1690 -1.1681 -1.1628 -1.1628 1.8926 1.8931 1.8959 1.8959 3.7942 3.7942 4.1819 4.1819 7.8178 7.8197 7.8224 7.8224 14.7664 14.7675 14.7680 14.7680 15.1448 15.1448 16.0951 16.0951 k = 0.3333 0.5774 0.2856 ( 1398 PWs) bands (ev): -1.1646 -1.1640 -1.1585 -1.1585 1.8792 1.8795 1.8824 1.8824 3.8551 3.8551 4.1140 4.1140 7.8447 7.8460 7.8490 7.8490 14.7317 14.7324 14.7331 14.7331 15.3090 15.3090 15.9447 15.9447 k = 0.3333 0.5774 0.2952 ( 1398 PWs) bands (ev): -1.1619 -1.1616 -1.1559 -1.1559 1.8711 1.8713 1.8742 1.8742 3.9175 3.9175 4.0474 4.0474 7.8612 7.8618 7.8651 7.8651 14.7108 14.7111 14.7120 14.7120 15.4716 15.4716 15.7902 15.7902 k = 0.3333 0.5774 0.3047 ( 1398 PWs) bands (ev): -1.1608 -1.1608 -1.1551 -1.1551 1.8685 1.8685 1.8715 1.8715 3.9761 3.9761 3.9874 3.9874 7.8669 7.8669 7.8705 7.8705 14.7039 14.7039 14.7049 14.7049 15.6287 15.6287 15.6358 15.6358 Writing output data file SiC.save init_run : 0.52s CPU 0.31s WALL ( 1 calls) electrons : 135.18s CPU 72.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 135.15s CPU 72.55s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.12s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 431 calls) cegterg : 122.70s CPU 64.95s WALL ( 442 calls) Called by sum_band: Called by *egterg: h_psi : 56.90s CPU 31.43s WALL ( 7383 calls) s_psi : 3.94s CPU 2.15s WALL ( 7383 calls) g_psi : 0.10s CPU 0.06s WALL ( 6510 calls) cdiaghg : 61.70s CPU 31.44s WALL ( 6941 calls) cegterg:over : 3.51s CPU 1.77s WALL ( 6510 calls) cegterg:upda : 2.24s CPU 1.31s WALL ( 6510 calls) cegterg:last : 1.40s CPU 0.69s WALL ( 1379 calls) cdiaghg:chol : 2.88s CPU 1.52s WALL ( 6941 calls) cdiaghg:inve : 0.94s CPU 0.48s WALL ( 6941 calls) cdiaghg:para : 3.54s CPU 1.85s WALL ( 13882 calls) Called by h_psi: h_psi:vloc : 47.72s CPU 26.49s WALL ( 7383 calls) h_psi:vnl : 9.12s CPU 4.89s WALL ( 7383 calls) add_vuspsi : 5.53s CPU 2.90s WALL ( 7383 calls) General routines calbec : 3.51s CPU 1.96s WALL ( 7383 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 44.65s CPU 24.81s WALL ( 447024 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.43s CPU 0.30s WALL ( 862 calls) Parallel routines fft_scatter : 27.87s CPU 15.31s WALL ( 447047 calls) PWSCF : 2m23.16s CPU 1m32.09s WALL This run was terminated on: 15:43:19 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=