Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 6:12 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: ./BN.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 13 7 2 667 261 44 Max 14 8 3 682 280 59 Sum 499 271 85 24355 9683 1783 bravais-lattice index = 14 lattice parameter (alat) = 4.7432 a.u. unit-cell volume = 246.3206 (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 = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.743212 celldm(2)= 1.000000 celldm(3)= 2.665339 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 2.665339 ) 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 0.375187 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 479 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 2) = ( 0.0068493 0.0039545 -0.0000000), wk = 0.0020877 k( 3) = ( 0.0136986 0.0079089 -0.0000000), wk = 0.0020877 k( 4) = ( 0.0205479 0.0118634 -0.0000000), wk = 0.0020877 k( 5) = ( 0.0273973 0.0158178 -0.0000000), wk = 0.0020877 k( 6) = ( 0.0342466 0.0197723 -0.0000000), wk = 0.0020877 k( 7) = ( 0.0410959 0.0237267 -0.0000000), wk = 0.0020877 k( 8) = ( 0.0479452 0.0276812 -0.0000000), wk = 0.0020877 k( 9) = ( 0.0547945 0.0316356 -0.0000000), wk = 0.0020877 k( 10) = ( 0.0616438 0.0355901 -0.0000000), wk = 0.0020877 k( 11) = ( 0.0684932 0.0395445 -0.0000000), wk = 0.0020877 k( 12) = ( 0.0753425 0.0434990 -0.0000000), wk = 0.0020877 k( 13) = ( 0.0821918 0.0474534 -0.0000000), wk = 0.0020877 k( 14) = ( 0.0890411 0.0514079 -0.0000000), wk = 0.0020877 k( 15) = ( 0.0958904 0.0553624 -0.0000000), wk = 0.0020877 k( 16) = ( 0.1027397 0.0593168 -0.0000000), wk = 0.0020877 k( 17) = ( 0.1095890 0.0632713 -0.0000000), wk = 0.0020877 k( 18) = ( 0.1164384 0.0672257 -0.0000000), wk = 0.0020877 k( 19) = ( 0.1232877 0.0711802 -0.0000000), wk = 0.0020877 k( 20) = ( 0.1301370 0.0751346 -0.0000000), wk = 0.0020877 k( 21) = ( 0.1369863 0.0790891 -0.0000000), wk = 0.0020877 k( 22) = ( 0.1438356 0.0830435 -0.0000000), wk = 0.0020877 k( 23) = ( 0.1506849 0.0869980 -0.0000000), wk = 0.0020877 k( 24) = ( 0.1575342 0.0909524 -0.0000000), wk = 0.0020877 k( 25) = ( 0.1643836 0.0949069 -0.0000000), wk = 0.0020877 k( 26) = ( 0.1712329 0.0988613 -0.0000000), wk = 0.0020877 k( 27) = ( 0.1780822 0.1028158 -0.0000000), wk = 0.0020877 k( 28) = ( 0.1849315 0.1067703 -0.0000000), wk = 0.0020877 k( 29) = ( 0.1917808 0.1107247 -0.0000000), wk = 0.0020877 k( 30) = ( 0.1986301 0.1146792 -0.0000000), wk = 0.0020877 k( 31) = ( 0.2054795 0.1186336 -0.0000000), wk = 0.0020877 k( 32) = ( 0.2123288 0.1225881 -0.0000000), wk = 0.0020877 k( 33) = ( 0.2191781 0.1265425 -0.0000000), wk = 0.0020877 k( 34) = ( 0.2260274 0.1304970 -0.0000000), wk = 0.0020877 k( 35) = ( 0.2328767 0.1344514 -0.0000000), wk = 0.0020877 k( 36) = ( 0.2397260 0.1384059 -0.0000000), wk = 0.0020877 k( 37) = ( 0.2465753 0.1423603 -0.0000000), wk = 0.0020877 k( 38) = ( 0.2534247 0.1463148 -0.0000000), wk = 0.0020877 k( 39) = ( 0.2602740 0.1502692 -0.0000000), wk = 0.0020877 k( 40) = ( 0.2671233 0.1542237 -0.0000000), wk = 0.0020877 k( 41) = ( 0.2739726 0.1581782 -0.0000000), wk = 0.0020877 k( 42) = ( 0.2808219 0.1621326 -0.0000000), wk = 0.0020877 k( 43) = ( 0.2876712 0.1660871 -0.0000000), wk = 0.0020877 k( 44) = ( 0.2945205 0.1700415 -0.0000000), wk = 0.0020877 k( 45) = ( 0.3013699 0.1739960 -0.0000000), wk = 0.0020877 k( 46) = ( 0.3082192 0.1779504 -0.0000000), wk = 0.0020877 k( 47) = ( 0.3150685 0.1819049 -0.0000000), wk = 0.0020877 k( 48) = ( 0.3219178 0.1858593 -0.0000000), wk = 0.0020877 k( 49) = ( 0.3287671 0.1898138 -0.0000000), wk = 0.0020877 k( 50) = ( 0.3356164 0.1937682 -0.0000000), wk = 0.0020877 k( 51) = ( 0.3424658 0.1977227 -0.0000000), wk = 0.0020877 k( 52) = ( 0.3493151 0.2016771 -0.0000000), wk = 0.0020877 k( 53) = ( 0.3561644 0.2056316 -0.0000000), wk = 0.0020877 k( 54) = ( 0.3630137 0.2095861 -0.0000000), wk = 0.0020877 k( 55) = ( 0.3698630 0.2135405 -0.0000000), wk = 0.0020877 k( 56) = ( 0.3767123 0.2174950 -0.0000000), wk = 0.0020877 k( 57) = ( 0.3835616 0.2214494 -0.0000000), wk = 0.0020877 k( 58) = ( 0.3904110 0.2254039 -0.0000000), wk = 0.0020877 k( 59) = ( 0.3972603 0.2293583 -0.0000000), wk = 0.0020877 k( 60) = ( 0.4041096 0.2333128 -0.0000000), wk = 0.0020877 k( 61) = ( 0.4109589 0.2372672 -0.0000000), wk = 0.0020877 k( 62) = ( 0.4178082 0.2412217 -0.0000000), wk = 0.0020877 k( 63) = ( 0.4246575 0.2451761 -0.0000000), wk = 0.0020877 k( 64) = ( 0.4315068 0.2491306 -0.0000000), wk = 0.0020877 k( 65) = ( 0.4383562 0.2530850 -0.0000000), wk = 0.0020877 k( 66) = ( 0.4452055 0.2570395 -0.0000000), wk = 0.0020877 k( 67) = ( 0.4520548 0.2609940 -0.0000000), wk = 0.0020877 k( 68) = ( 0.4589041 0.2649484 -0.0000000), wk = 0.0020877 k( 69) = ( 0.4657534 0.2689029 -0.0000000), wk = 0.0020877 k( 70) = ( 0.4726027 0.2728573 -0.0000000), wk = 0.0020877 k( 71) = ( 0.4794521 0.2768118 -0.0000000), wk = 0.0020877 k( 72) = ( 0.4863014 0.2807662 -0.0000000), wk = 0.0020877 k( 73) = ( 0.4931507 0.2847207 -0.0000000), wk = 0.0020877 k( 74) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020877 k( 75) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020877 k( 76) = ( 0.4960317 0.2955484 -0.0000000), wk = 0.0020877 k( 77) = ( 0.4920635 0.3024216 -0.0000000), wk = 0.0020877 k( 78) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0020877 k( 79) = ( 0.4841270 0.3161680 -0.0000000), wk = 0.0020877 k( 80) = ( 0.4801587 0.3230412 -0.0000000), wk = 0.0020877 k( 81) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0020877 k( 82) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0020877 k( 83) = ( 0.4682540 0.3436609 -0.0000000), wk = 0.0020877 k( 84) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0020877 k( 85) = ( 0.4603175 0.3574073 -0.0000000), wk = 0.0020877 k( 86) = ( 0.4563492 0.3642805 -0.0000000), wk = 0.0020877 k( 87) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0020877 k( 88) = ( 0.4484127 0.3780270 -0.0000000), wk = 0.0020877 k( 89) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0020877 k( 90) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0020877 k( 91) = ( 0.4365079 0.3986466 -0.0000000), wk = 0.0020877 k( 92) = ( 0.4325397 0.4055198 -0.0000000), wk = 0.0020877 k( 93) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0020877 k( 94) = ( 0.4246032 0.4192663 -0.0000000), wk = 0.0020877 k( 95) = ( 0.4206349 0.4261395 -0.0000000), wk = 0.0020877 k( 96) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0020877 k( 97) = ( 0.4126984 0.4398859 -0.0000000), wk = 0.0020877 k( 98) = ( 0.4087302 0.4467591 -0.0000000), wk = 0.0020877 k( 99) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0020877 k( 100) = ( 0.4007937 0.4605056 -0.0000000), wk = 0.0020877 k( 101) = ( 0.3968254 0.4673788 -0.0000000), wk = 0.0020877 k( 102) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0020877 k( 103) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0020877 k( 104) = ( 0.3849206 0.4879984 -0.0000000), wk = 0.0020877 k( 105) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0020877 k( 106) = ( 0.3769841 0.5017449 -0.0000000), wk = 0.0020877 k( 107) = ( 0.3730159 0.5086181 -0.0000000), wk = 0.0020877 k( 108) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0020877 k( 109) = ( 0.3650794 0.5223645 -0.0000000), wk = 0.0020877 k( 110) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0020877 k( 111) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0020877 k( 112) = ( 0.3531746 0.5429842 -0.0000000), wk = 0.0020877 k( 113) = ( 0.3492063 0.5498574 -0.0000000), wk = 0.0020877 k( 114) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0020877 k( 115) = ( 0.3412698 0.5636038 -0.0000000), wk = 0.0020877 k( 116) = ( 0.3373016 0.5704771 -0.0000000), wk = 0.0020877 k( 117) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020877 k( 118) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020877 k( 119) = ( 0.3293651 0.5704771 -0.0000000), wk = 0.0020877 k( 120) = ( 0.3253968 0.5636038 -0.0000000), wk = 0.0020877 k( 121) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0020877 k( 122) = ( 0.3174603 0.5498574 -0.0000000), wk = 0.0020877 k( 123) = ( 0.3134921 0.5429842 -0.0000000), wk = 0.0020877 k( 124) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0020877 k( 125) = ( 0.3055556 0.5292378 -0.0000000), wk = 0.0020877 k( 126) = ( 0.3015873 0.5223645 -0.0000000), wk = 0.0020877 k( 127) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0020877 k( 128) = ( 0.2936508 0.5086181 -0.0000000), wk = 0.0020877 k( 129) = ( 0.2896825 0.5017449 -0.0000000), wk = 0.0020877 k( 130) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0020877 k( 131) = ( 0.2817460 0.4879984 -0.0000000), wk = 0.0020877 k( 132) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0020877 k( 133) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0020877 k( 134) = ( 0.2698413 0.4673788 -0.0000000), wk = 0.0020877 k( 135) = ( 0.2658730 0.4605056 -0.0000000), wk = 0.0020877 k( 136) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0020877 k( 137) = ( 0.2579365 0.4467591 -0.0000000), wk = 0.0020877 k( 138) = ( 0.2539683 0.4398859 -0.0000000), wk = 0.0020877 k( 139) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0020877 k( 140) = ( 0.2460317 0.4261395 -0.0000000), wk = 0.0020877 k( 141) = ( 0.2420635 0.4192663 -0.0000000), wk = 0.0020877 k( 142) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0020877 k( 143) = ( 0.2341270 0.4055198 -0.0000000), wk = 0.0020877 k( 144) = ( 0.2301587 0.3986466 -0.0000000), wk = 0.0020877 k( 145) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0020877 k( 146) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0020877 k( 147) = ( 0.2182540 0.3780270 -0.0000000), wk = 0.0020877 k( 148) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0020877 k( 149) = ( 0.2103175 0.3642805 -0.0000000), wk = 0.0020877 k( 150) = ( 0.2063492 0.3574073 -0.0000000), wk = 0.0020877 k( 151) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0020877 k( 152) = ( 0.1984127 0.3436609 -0.0000000), wk = 0.0020877 k( 153) = ( 0.1944444 0.3367876 -0.0000000), wk = 0.0020877 k( 154) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0020877 k( 155) = ( 0.1865079 0.3230412 -0.0000000), wk = 0.0020877 k( 156) = ( 0.1825397 0.3161680 -0.0000000), wk = 0.0020877 k( 157) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0020877 k( 158) = ( 0.1746032 0.3024216 -0.0000000), wk = 0.0020877 k( 159) = ( 0.1706349 0.2955484 -0.0000000), wk = 0.0020877 k( 160) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0020877 k( 161) = ( 0.1626984 0.2818019 -0.0000000), wk = 0.0020877 k( 162) = ( 0.1587302 0.2749287 -0.0000000), wk = 0.0020877 k( 163) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0020877 k( 164) = ( 0.1507937 0.2611823 -0.0000000), wk = 0.0020877 k( 165) = ( 0.1468254 0.2543091 -0.0000000), wk = 0.0020877 k( 166) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0020877 k( 167) = ( 0.1388889 0.2405626 -0.0000000), wk = 0.0020877 k( 168) = ( 0.1349206 0.2336894 -0.0000000), wk = 0.0020877 k( 169) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0020877 k( 170) = ( 0.1269841 0.2199430 -0.0000000), wk = 0.0020877 k( 171) = ( 0.1230159 0.2130697 -0.0000000), wk = 0.0020877 k( 172) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0020877 k( 173) = ( 0.1150794 0.1993233 -0.0000000), wk = 0.0020877 k( 174) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0020877 k( 175) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0020877 k( 176) = ( 0.1031746 0.1787036 -0.0000000), wk = 0.0020877 k( 177) = ( 0.0992063 0.1718304 -0.0000000), wk = 0.0020877 k( 178) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0020877 k( 179) = ( 0.0912698 0.1580840 -0.0000000), wk = 0.0020877 k( 180) = ( 0.0873016 0.1512108 -0.0000000), wk = 0.0020877 k( 181) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0020877 k( 182) = ( 0.0793651 0.1374644 -0.0000000), wk = 0.0020877 k( 183) = ( 0.0753968 0.1305911 -0.0000000), wk = 0.0020877 k( 184) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0020877 k( 185) = ( 0.0674603 0.1168447 -0.0000000), wk = 0.0020877 k( 186) = ( 0.0634921 0.1099715 -0.0000000), wk = 0.0020877 k( 187) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0020877 k( 188) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0020877 k( 189) = ( 0.0515873 0.0893518 -0.0000000), wk = 0.0020877 k( 190) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0020877 k( 191) = ( 0.0436508 0.0756054 -0.0000000), wk = 0.0020877 k( 192) = ( 0.0396825 0.0687322 -0.0000000), wk = 0.0020877 k( 193) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0020877 k( 194) = ( 0.0317460 0.0549857 -0.0000000), wk = 0.0020877 k( 195) = ( 0.0277778 0.0481125 -0.0000000), wk = 0.0020877 k( 196) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0020877 k( 197) = ( 0.0198413 0.0343661 -0.0000000), wk = 0.0020877 k( 198) = ( 0.0158730 0.0274929 -0.0000000), wk = 0.0020877 k( 199) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0020877 k( 200) = ( 0.0079365 0.0137464 -0.0000000), wk = 0.0020877 k( 201) = ( 0.0039683 0.0068732 -0.0000000), wk = 0.0020877 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 204) = ( 0.0000000 0.0000000 0.0078164), wk = 0.0020877 k( 205) = ( 0.0000000 0.0000000 0.0156328), wk = 0.0020877 k( 206) = ( 0.0000000 0.0000000 0.0234492), wk = 0.0020877 k( 207) = ( 0.0000000 0.0000000 0.0312656), wk = 0.0020877 k( 208) = ( 0.0000000 0.0000000 0.0390820), wk = 0.0020877 k( 209) = ( 0.0000000 0.0000000 0.0468984), wk = 0.0020877 k( 210) = ( 0.0000000 0.0000000 0.0547147), wk = 0.0020877 k( 211) = ( 0.0000000 0.0000000 0.0625311), wk = 0.0020877 k( 212) = ( 0.0000000 0.0000000 0.0703475), wk = 0.0020877 k( 213) = ( 0.0000000 0.0000000 0.0781639), wk = 0.0020877 k( 214) = ( 0.0000000 0.0000000 0.0859803), wk = 0.0020877 k( 215) = ( 0.0000000 0.0000000 0.0937967), wk = 0.0020877 k( 216) = ( 0.0000000 0.0000000 0.1016131), wk = 0.0020877 k( 217) = ( 0.0000000 0.0000000 0.1094295), wk = 0.0020877 k( 218) = ( 0.0000000 0.0000000 0.1172459), wk = 0.0020877 k( 219) = ( 0.0000000 0.0000000 0.1250623), wk = 0.0020877 k( 220) = ( 0.0000000 0.0000000 0.1328787), wk = 0.0020877 k( 221) = ( 0.0000000 0.0000000 0.1406951), wk = 0.0020877 k( 222) = ( 0.0000000 0.0000000 0.1485115), wk = 0.0020877 k( 223) = ( 0.0000000 0.0000000 0.1563279), wk = 0.0020877 k( 224) = ( 0.0000000 0.0000000 0.1641442), wk = 0.0020877 k( 225) = ( 0.0000000 0.0000000 0.1719606), wk = 0.0020877 k( 226) = ( 0.0000000 0.0000000 0.1797770), wk = 0.0020877 k( 227) = ( 0.0000000 0.0000000 0.1875934), wk = 0.0020877 k( 228) = ( 0.0000000 0.0000000 0.1875934), wk = 0.0020877 k( 229) = ( 0.0068493 0.0039545 0.1875934), wk = 0.0020877 k( 230) = ( 0.0136986 0.0079089 0.1875934), wk = 0.0020877 k( 231) = ( 0.0205479 0.0118634 0.1875934), wk = 0.0020877 k( 232) = ( 0.0273973 0.0158178 0.1875934), wk = 0.0020877 k( 233) = ( 0.0342466 0.0197723 0.1875934), wk = 0.0020877 k( 234) = ( 0.0410959 0.0237267 0.1875934), wk = 0.0020877 k( 235) = ( 0.0479452 0.0276812 0.1875934), wk = 0.0020877 k( 236) = ( 0.0547945 0.0316356 0.1875934), wk = 0.0020877 k( 237) = ( 0.0616438 0.0355901 0.1875934), wk = 0.0020877 k( 238) = ( 0.0684932 0.0395445 0.1875934), wk = 0.0020877 k( 239) = ( 0.0753425 0.0434990 0.1875934), wk = 0.0020877 k( 240) = ( 0.0821918 0.0474534 0.1875934), wk = 0.0020877 k( 241) = ( 0.0890411 0.0514079 0.1875934), wk = 0.0020877 k( 242) = ( 0.0958904 0.0553624 0.1875934), wk = 0.0020877 k( 243) = ( 0.1027397 0.0593168 0.1875934), wk = 0.0020877 k( 244) = ( 0.1095890 0.0632713 0.1875934), wk = 0.0020877 k( 245) = ( 0.1164384 0.0672257 0.1875934), wk = 0.0020877 k( 246) = ( 0.1232877 0.0711802 0.1875934), wk = 0.0020877 k( 247) = ( 0.1301370 0.0751346 0.1875934), wk = 0.0020877 k( 248) = ( 0.1369863 0.0790891 0.1875934), wk = 0.0020877 k( 249) = ( 0.1438356 0.0830435 0.1875934), wk = 0.0020877 k( 250) = ( 0.1506849 0.0869980 0.1875934), wk = 0.0020877 k( 251) = ( 0.1575342 0.0909524 0.1875934), wk = 0.0020877 k( 252) = ( 0.1643836 0.0949069 0.1875934), wk = 0.0020877 k( 253) = ( 0.1712329 0.0988613 0.1875934), wk = 0.0020877 k( 254) = ( 0.1780822 0.1028158 0.1875934), wk = 0.0020877 k( 255) = ( 0.1849315 0.1067703 0.1875934), wk = 0.0020877 k( 256) = ( 0.1917808 0.1107247 0.1875934), wk = 0.0020877 k( 257) = ( 0.1986301 0.1146792 0.1875934), wk = 0.0020877 k( 258) = ( 0.2054795 0.1186336 0.1875934), wk = 0.0020877 k( 259) = ( 0.2123288 0.1225881 0.1875934), wk = 0.0020877 k( 260) = ( 0.2191781 0.1265425 0.1875934), wk = 0.0020877 k( 261) = ( 0.2260274 0.1304970 0.1875934), wk = 0.0020877 k( 262) = ( 0.2328767 0.1344514 0.1875934), wk = 0.0020877 k( 263) = ( 0.2397260 0.1384059 0.1875934), wk = 0.0020877 k( 264) = ( 0.2465753 0.1423603 0.1875934), wk = 0.0020877 k( 265) = ( 0.2534247 0.1463148 0.1875934), wk = 0.0020877 k( 266) = ( 0.2602740 0.1502692 0.1875934), wk = 0.0020877 k( 267) = ( 0.2671233 0.1542237 0.1875934), wk = 0.0020877 k( 268) = ( 0.2739726 0.1581782 0.1875934), wk = 0.0020877 k( 269) = ( 0.2808219 0.1621326 0.1875934), wk = 0.0020877 k( 270) = ( 0.2876712 0.1660871 0.1875934), wk = 0.0020877 k( 271) = ( 0.2945205 0.1700415 0.1875934), wk = 0.0020877 k( 272) = ( 0.3013699 0.1739960 0.1875934), wk = 0.0020877 k( 273) = ( 0.3082192 0.1779504 0.1875934), wk = 0.0020877 k( 274) = ( 0.3150685 0.1819049 0.1875934), wk = 0.0020877 k( 275) = ( 0.3219178 0.1858593 0.1875934), wk = 0.0020877 k( 276) = ( 0.3287671 0.1898138 0.1875934), wk = 0.0020877 k( 277) = ( 0.3356164 0.1937682 0.1875934), wk = 0.0020877 k( 278) = ( 0.3424658 0.1977227 0.1875934), wk = 0.0020877 k( 279) = ( 0.3493151 0.2016771 0.1875934), wk = 0.0020877 k( 280) = ( 0.3561644 0.2056316 0.1875934), wk = 0.0020877 k( 281) = ( 0.3630137 0.2095861 0.1875934), wk = 0.0020877 k( 282) = ( 0.3698630 0.2135405 0.1875934), wk = 0.0020877 k( 283) = ( 0.3767123 0.2174950 0.1875934), wk = 0.0020877 k( 284) = ( 0.3835616 0.2214494 0.1875934), wk = 0.0020877 k( 285) = ( 0.3904110 0.2254039 0.1875934), wk = 0.0020877 k( 286) = ( 0.3972603 0.2293583 0.1875934), wk = 0.0020877 k( 287) = ( 0.4041096 0.2333128 0.1875934), wk = 0.0020877 k( 288) = ( 0.4109589 0.2372672 0.1875934), wk = 0.0020877 k( 289) = ( 0.4178082 0.2412217 0.1875934), wk = 0.0020877 k( 290) = ( 0.4246575 0.2451761 0.1875934), wk = 0.0020877 k( 291) = ( 0.4315068 0.2491306 0.1875934), wk = 0.0020877 k( 292) = ( 0.4383562 0.2530850 0.1875934), wk = 0.0020877 k( 293) = ( 0.4452055 0.2570395 0.1875934), wk = 0.0020877 k( 294) = ( 0.4520548 0.2609940 0.1875934), wk = 0.0020877 k( 295) = ( 0.4589041 0.2649484 0.1875934), wk = 0.0020877 k( 296) = ( 0.4657534 0.2689029 0.1875934), wk = 0.0020877 k( 297) = ( 0.4726027 0.2728573 0.1875934), wk = 0.0020877 k( 298) = ( 0.4794521 0.2768118 0.1875934), wk = 0.0020877 k( 299) = ( 0.4863014 0.2807662 0.1875934), wk = 0.0020877 k( 300) = ( 0.4931507 0.2847207 0.1875934), wk = 0.0020877 k( 301) = ( 0.5000000 0.2886751 0.1875934), wk = 0.0020877 k( 302) = ( 0.5000000 0.2886751 0.1875934), wk = 0.0020877 k( 303) = ( 0.4960317 0.2955484 0.1875934), wk = 0.0020877 k( 304) = ( 0.4920635 0.3024216 0.1875934), wk = 0.0020877 k( 305) = ( 0.4880952 0.3092948 0.1875934), wk = 0.0020877 k( 306) = ( 0.4841270 0.3161680 0.1875934), wk = 0.0020877 k( 307) = ( 0.4801587 0.3230412 0.1875934), wk = 0.0020877 k( 308) = ( 0.4761905 0.3299144 0.1875934), wk = 0.0020877 k( 309) = ( 0.4722222 0.3367877 0.1875934), wk = 0.0020877 k( 310) = ( 0.4682540 0.3436609 0.1875934), wk = 0.0020877 k( 311) = ( 0.4642857 0.3505341 0.1875934), wk = 0.0020877 k( 312) = ( 0.4603175 0.3574073 0.1875934), wk = 0.0020877 k( 313) = ( 0.4563492 0.3642805 0.1875934), wk = 0.0020877 k( 314) = ( 0.4523810 0.3711537 0.1875934), wk = 0.0020877 k( 315) = ( 0.4484127 0.3780270 0.1875934), wk = 0.0020877 k( 316) = ( 0.4444444 0.3849002 0.1875934), wk = 0.0020877 k( 317) = ( 0.4404762 0.3917734 0.1875934), wk = 0.0020877 k( 318) = ( 0.4365079 0.3986466 0.1875934), wk = 0.0020877 k( 319) = ( 0.4325397 0.4055198 0.1875934), wk = 0.0020877 k( 320) = ( 0.4285714 0.4123930 0.1875934), wk = 0.0020877 k( 321) = ( 0.4246032 0.4192663 0.1875934), wk = 0.0020877 k( 322) = ( 0.4206349 0.4261395 0.1875934), wk = 0.0020877 k( 323) = ( 0.4166667 0.4330127 0.1875934), wk = 0.0020877 k( 324) = ( 0.4126984 0.4398859 0.1875934), wk = 0.0020877 k( 325) = ( 0.4087302 0.4467591 0.1875934), wk = 0.0020877 k( 326) = ( 0.4047619 0.4536324 0.1875934), wk = 0.0020877 k( 327) = ( 0.4007937 0.4605056 0.1875934), wk = 0.0020877 k( 328) = ( 0.3968254 0.4673788 0.1875934), wk = 0.0020877 k( 329) = ( 0.3928571 0.4742520 0.1875934), wk = 0.0020877 k( 330) = ( 0.3888889 0.4811252 0.1875934), wk = 0.0020877 k( 331) = ( 0.3849206 0.4879984 0.1875934), wk = 0.0020877 k( 332) = ( 0.3809524 0.4948717 0.1875934), wk = 0.0020877 k( 333) = ( 0.3769841 0.5017449 0.1875934), wk = 0.0020877 k( 334) = ( 0.3730159 0.5086181 0.1875934), wk = 0.0020877 k( 335) = ( 0.3690476 0.5154913 0.1875934), wk = 0.0020877 k( 336) = ( 0.3650794 0.5223645 0.1875934), wk = 0.0020877 k( 337) = ( 0.3611111 0.5292377 0.1875934), wk = 0.0020877 k( 338) = ( 0.3571429 0.5361110 0.1875934), wk = 0.0020877 k( 339) = ( 0.3531746 0.5429842 0.1875934), wk = 0.0020877 k( 340) = ( 0.3492063 0.5498574 0.1875934), wk = 0.0020877 k( 341) = ( 0.3452381 0.5567306 0.1875934), wk = 0.0020877 k( 342) = ( 0.3412698 0.5636038 0.1875934), wk = 0.0020877 k( 343) = ( 0.3373016 0.5704771 0.1875934), wk = 0.0020877 k( 344) = ( 0.3333333 0.5773503 0.1875934), wk = 0.0020877 k( 345) = ( 0.3333333 0.5773503 0.1875934), wk = 0.0020877 k( 346) = ( 0.3293651 0.5704771 0.1875934), wk = 0.0020877 k( 347) = ( 0.3253968 0.5636038 0.1875934), wk = 0.0020877 k( 348) = ( 0.3214286 0.5567306 0.1875934), wk = 0.0020877 k( 349) = ( 0.3174603 0.5498574 0.1875934), wk = 0.0020877 k( 350) = ( 0.3134921 0.5429842 0.1875934), wk = 0.0020877 k( 351) = ( 0.3095238 0.5361110 0.1875934), wk = 0.0020877 k( 352) = ( 0.3055556 0.5292378 0.1875934), wk = 0.0020877 k( 353) = ( 0.3015873 0.5223645 0.1875934), wk = 0.0020877 k( 354) = ( 0.2976190 0.5154913 0.1875934), wk = 0.0020877 k( 355) = ( 0.2936508 0.5086181 0.1875934), wk = 0.0020877 k( 356) = ( 0.2896825 0.5017449 0.1875934), wk = 0.0020877 k( 357) = ( 0.2857143 0.4948717 0.1875934), wk = 0.0020877 k( 358) = ( 0.2817460 0.4879984 0.1875934), wk = 0.0020877 k( 359) = ( 0.2777778 0.4811252 0.1875934), wk = 0.0020877 k( 360) = ( 0.2738095 0.4742520 0.1875934), wk = 0.0020877 k( 361) = ( 0.2698413 0.4673788 0.1875934), wk = 0.0020877 k( 362) = ( 0.2658730 0.4605056 0.1875934), wk = 0.0020877 k( 363) = ( 0.2619048 0.4536324 0.1875934), wk = 0.0020877 k( 364) = ( 0.2579365 0.4467591 0.1875934), wk = 0.0020877 k( 365) = ( 0.2539683 0.4398859 0.1875934), wk = 0.0020877 k( 366) = ( 0.2500000 0.4330127 0.1875934), wk = 0.0020877 k( 367) = ( 0.2460317 0.4261395 0.1875934), wk = 0.0020877 k( 368) = ( 0.2420635 0.4192663 0.1875934), wk = 0.0020877 k( 369) = ( 0.2380952 0.4123931 0.1875934), wk = 0.0020877 k( 370) = ( 0.2341270 0.4055198 0.1875934), wk = 0.0020877 k( 371) = ( 0.2301587 0.3986466 0.1875934), wk = 0.0020877 k( 372) = ( 0.2261905 0.3917734 0.1875934), wk = 0.0020877 k( 373) = ( 0.2222222 0.3849002 0.1875934), wk = 0.0020877 k( 374) = ( 0.2182540 0.3780270 0.1875934), wk = 0.0020877 k( 375) = ( 0.2142857 0.3711537 0.1875934), wk = 0.0020877 k( 376) = ( 0.2103175 0.3642805 0.1875934), wk = 0.0020877 k( 377) = ( 0.2063492 0.3574073 0.1875934), wk = 0.0020877 k( 378) = ( 0.2023810 0.3505341 0.1875934), wk = 0.0020877 k( 379) = ( 0.1984127 0.3436609 0.1875934), wk = 0.0020877 k( 380) = ( 0.1944444 0.3367876 0.1875934), wk = 0.0020877 k( 381) = ( 0.1904762 0.3299144 0.1875934), wk = 0.0020877 k( 382) = ( 0.1865079 0.3230412 0.1875934), wk = 0.0020877 k( 383) = ( 0.1825397 0.3161680 0.1875934), wk = 0.0020877 k( 384) = ( 0.1785714 0.3092948 0.1875934), wk = 0.0020877 k( 385) = ( 0.1746032 0.3024216 0.1875934), wk = 0.0020877 k( 386) = ( 0.1706349 0.2955484 0.1875934), wk = 0.0020877 k( 387) = ( 0.1666667 0.2886751 0.1875934), wk = 0.0020877 k( 388) = ( 0.1626984 0.2818019 0.1875934), wk = 0.0020877 k( 389) = ( 0.1587302 0.2749287 0.1875934), wk = 0.0020877 k( 390) = ( 0.1547619 0.2680555 0.1875934), wk = 0.0020877 k( 391) = ( 0.1507937 0.2611823 0.1875934), wk = 0.0020877 k( 392) = ( 0.1468254 0.2543091 0.1875934), wk = 0.0020877 k( 393) = ( 0.1428571 0.2474358 0.1875934), wk = 0.0020877 k( 394) = ( 0.1388889 0.2405626 0.1875934), wk = 0.0020877 k( 395) = ( 0.1349206 0.2336894 0.1875934), wk = 0.0020877 k( 396) = ( 0.1309524 0.2268162 0.1875934), wk = 0.0020877 k( 397) = ( 0.1269841 0.2199430 0.1875934), wk = 0.0020877 k( 398) = ( 0.1230159 0.2130697 0.1875934), wk = 0.0020877 k( 399) = ( 0.1190476 0.2061965 0.1875934), wk = 0.0020877 k( 400) = ( 0.1150794 0.1993233 0.1875934), wk = 0.0020877 k( 401) = ( 0.1111111 0.1924501 0.1875934), wk = 0.0020877 k( 402) = ( 0.1071429 0.1855769 0.1875934), wk = 0.0020877 k( 403) = ( 0.1031746 0.1787036 0.1875934), wk = 0.0020877 k( 404) = ( 0.0992063 0.1718304 0.1875934), wk = 0.0020877 k( 405) = ( 0.0952381 0.1649572 0.1875934), wk = 0.0020877 k( 406) = ( 0.0912698 0.1580840 0.1875934), wk = 0.0020877 k( 407) = ( 0.0873016 0.1512108 0.1875934), wk = 0.0020877 k( 408) = ( 0.0833333 0.1443376 0.1875934), wk = 0.0020877 k( 409) = ( 0.0793651 0.1374644 0.1875934), wk = 0.0020877 k( 410) = ( 0.0753968 0.1305911 0.1875934), wk = 0.0020877 k( 411) = ( 0.0714286 0.1237179 0.1875934), wk = 0.0020877 k( 412) = ( 0.0674603 0.1168447 0.1875934), wk = 0.0020877 k( 413) = ( 0.0634921 0.1099715 0.1875934), wk = 0.0020877 k( 414) = ( 0.0595238 0.1030983 0.1875934), wk = 0.0020877 k( 415) = ( 0.0555556 0.0962251 0.1875934), wk = 0.0020877 k( 416) = ( 0.0515873 0.0893518 0.1875934), wk = 0.0020877 k( 417) = ( 0.0476191 0.0824786 0.1875934), wk = 0.0020877 k( 418) = ( 0.0436508 0.0756054 0.1875934), wk = 0.0020877 k( 419) = ( 0.0396825 0.0687322 0.1875934), wk = 0.0020877 k( 420) = ( 0.0357143 0.0618590 0.1875934), wk = 0.0020877 k( 421) = ( 0.0317460 0.0549857 0.1875934), wk = 0.0020877 k( 422) = ( 0.0277778 0.0481125 0.1875934), wk = 0.0020877 k( 423) = ( 0.0238095 0.0412393 0.1875934), wk = 0.0020877 k( 424) = ( 0.0198413 0.0343661 0.1875934), wk = 0.0020877 k( 425) = ( 0.0158730 0.0274929 0.1875934), wk = 0.0020877 k( 426) = ( 0.0119048 0.0206196 0.1875934), wk = 0.0020877 k( 427) = ( 0.0079365 0.0137464 0.1875934), wk = 0.0020877 k( 428) = ( 0.0039683 0.0068732 0.1875934), wk = 0.0020877 k( 429) = ( 0.0000000 0.0000000 0.1875934), wk = 0.0020877 k( 430) = ( 0.5000000 0.2886751 0.1875934), wk = 0.0020877 k( 431) = ( 0.5000000 0.2886751 0.1797770), wk = 0.0020877 k( 432) = ( 0.5000000 0.2886751 0.1719606), wk = 0.0020877 k( 433) = ( 0.5000000 0.2886751 0.1641442), wk = 0.0020877 k( 434) = ( 0.5000000 0.2886751 0.1563279), wk = 0.0020877 k( 435) = ( 0.5000000 0.2886751 0.1485115), wk = 0.0020877 k( 436) = ( 0.5000000 0.2886751 0.1406951), wk = 0.0020877 k( 437) = ( 0.5000000 0.2886751 0.1328787), wk = 0.0020877 k( 438) = ( 0.5000000 0.2886751 0.1250623), wk = 0.0020877 k( 439) = ( 0.5000000 0.2886751 0.1172459), wk = 0.0020877 k( 440) = ( 0.5000000 0.2886751 0.1094295), wk = 0.0020877 k( 441) = ( 0.5000000 0.2886751 0.1016131), wk = 0.0020877 k( 442) = ( 0.5000000 0.2886751 0.0937967), wk = 0.0020877 k( 443) = ( 0.5000000 0.2886751 0.0859803), wk = 0.0020877 k( 444) = ( 0.5000000 0.2886751 0.0781639), wk = 0.0020877 k( 445) = ( 0.5000000 0.2886751 0.0703475), wk = 0.0020877 k( 446) = ( 0.5000000 0.2886751 0.0625311), wk = 0.0020877 k( 447) = ( 0.5000000 0.2886751 0.0547147), wk = 0.0020877 k( 448) = ( 0.5000000 0.2886751 0.0468984), wk = 0.0020877 k( 449) = ( 0.5000000 0.2886751 0.0390820), wk = 0.0020877 k( 450) = ( 0.5000000 0.2886751 0.0312656), wk = 0.0020877 k( 451) = ( 0.5000000 0.2886751 0.0234492), wk = 0.0020877 k( 452) = ( 0.5000000 0.2886751 0.0156328), wk = 0.0020877 k( 453) = ( 0.5000000 0.2886751 0.0078164), wk = 0.0020877 k( 454) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020877 k( 455) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020877 k( 456) = ( 0.3333333 0.5773503 0.0078164), wk = 0.0020877 k( 457) = ( 0.3333333 0.5773503 0.0156328), wk = 0.0020877 k( 458) = ( 0.3333333 0.5773503 0.0234492), wk = 0.0020877 k( 459) = ( 0.3333333 0.5773503 0.0312656), wk = 0.0020877 k( 460) = ( 0.3333333 0.5773503 0.0390820), wk = 0.0020877 k( 461) = ( 0.3333333 0.5773503 0.0468984), wk = 0.0020877 k( 462) = ( 0.3333333 0.5773503 0.0547147), wk = 0.0020877 k( 463) = ( 0.3333333 0.5773503 0.0625311), wk = 0.0020877 k( 464) = ( 0.3333333 0.5773503 0.0703475), wk = 0.0020877 k( 465) = ( 0.3333333 0.5773503 0.0781639), wk = 0.0020877 k( 466) = ( 0.3333333 0.5773503 0.0859803), wk = 0.0020877 k( 467) = ( 0.3333333 0.5773503 0.0937967), wk = 0.0020877 k( 468) = ( 0.3333333 0.5773503 0.1016131), wk = 0.0020877 k( 469) = ( 0.3333333 0.5773503 0.1094295), wk = 0.0020877 k( 470) = ( 0.3333333 0.5773503 0.1172459), wk = 0.0020877 k( 471) = ( 0.3333333 0.5773503 0.1250623), wk = 0.0020877 k( 472) = ( 0.3333333 0.5773503 0.1328787), wk = 0.0020877 k( 473) = ( 0.3333333 0.5773503 0.1406951), wk = 0.0020877 k( 474) = ( 0.3333333 0.5773503 0.1485115), wk = 0.0020877 k( 475) = ( 0.3333333 0.5773503 0.1563279), wk = 0.0020877 k( 476) = ( 0.3333333 0.5773503 0.1641442), wk = 0.0020877 k( 477) = ( 0.3333333 0.5773503 0.1719606), wk = 0.0020877 k( 478) = ( 0.3333333 0.5773503 0.1797770), wk = 0.0020877 k( 479) = ( 0.3333333 0.5773503 0.1875934), wk = 0.0020877 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 2) = ( 0.0068493 0.0000000 0.0000000), wk = 0.0020877 k( 3) = ( 0.0136986 0.0000000 0.0000000), wk = 0.0020877 k( 4) = ( 0.0205479 0.0000000 0.0000000), wk = 0.0020877 k( 5) = ( 0.0273973 0.0000000 0.0000000), wk = 0.0020877 k( 6) = ( 0.0342466 -0.0000000 0.0000000), wk = 0.0020877 k( 7) = ( 0.0410959 0.0000000 0.0000000), wk = 0.0020877 k( 8) = ( 0.0479452 0.0000000 -0.0000000), wk = 0.0020877 k( 9) = ( 0.0547945 0.0000000 0.0000000), wk = 0.0020877 k( 10) = ( 0.0616438 0.0000000 0.0000000), wk = 0.0020877 k( 11) = ( 0.0684932 -0.0000000 0.0000000), wk = 0.0020877 k( 12) = ( 0.0753425 0.0000000 -0.0000000), wk = 0.0020877 k( 13) = ( 0.0821918 0.0000000 0.0000000), wk = 0.0020877 k( 14) = ( 0.0890411 0.0000000 0.0000000), wk = 0.0020877 k( 15) = ( 0.0958904 0.0000000 -0.0000000), wk = 0.0020877 k( 16) = ( 0.1027397 0.0000000 0.0000000), wk = 0.0020877 k( 17) = ( 0.1095890 0.0000000 0.0000000), wk = 0.0020877 k( 18) = ( 0.1164384 0.0000000 0.0000000), wk = 0.0020877 k( 19) = ( 0.1232877 0.0000000 0.0000000), wk = 0.0020877 k( 20) = ( 0.1301370 -0.0000000 -0.0000000), wk = 0.0020877 k( 21) = ( 0.1369863 -0.0000000 0.0000000), wk = 0.0020877 k( 22) = ( 0.1438356 0.0000000 -0.0000000), wk = 0.0020877 k( 23) = ( 0.1506849 0.0000000 0.0000000), wk = 0.0020877 k( 24) = ( 0.1575342 0.0000000 0.0000000), wk = 0.0020877 k( 25) = ( 0.1643836 0.0000000 0.0000000), wk = 0.0020877 k( 26) = ( 0.1712329 -0.0000000 0.0000000), wk = 0.0020877 k( 27) = ( 0.1780822 0.0000000 0.0000000), wk = 0.0020877 k( 28) = ( 0.1849315 0.0000000 0.0000000), wk = 0.0020877 k( 29) = ( 0.1917808 0.0000000 -0.0000000), wk = 0.0020877 k( 30) = ( 0.1986301 0.0000000 0.0000000), wk = 0.0020877 k( 31) = ( 0.2054795 0.0000000 0.0000000), wk = 0.0020877 k( 32) = ( 0.2123288 -0.0000000 0.0000000), wk = 0.0020877 k( 33) = ( 0.2191781 0.0000000 0.0000000), wk = 0.0020877 k( 34) = ( 0.2260274 0.0000000 0.0000000), wk = 0.0020877 k( 35) = ( 0.2328767 0.0000000 0.0000000), wk = 0.0020877 k( 36) = ( 0.2397260 0.0000000 0.0000000), wk = 0.0020877 k( 37) = ( 0.2465753 0.0000000 0.0000000), wk = 0.0020877 k( 38) = ( 0.2534247 0.0000000 0.0000000), wk = 0.0020877 k( 39) = ( 0.2602740 -0.0000000 0.0000000), wk = 0.0020877 k( 40) = ( 0.2671233 0.0000000 0.0000000), wk = 0.0020877 k( 41) = ( 0.2739726 -0.0000000 0.0000000), wk = 0.0020877 k( 42) = ( 0.2808219 -0.0000000 -0.0000000), wk = 0.0020877 k( 43) = ( 0.2876712 0.0000000 0.0000000), wk = 0.0020877 k( 44) = ( 0.2945205 0.0000000 -0.0000000), wk = 0.0020877 k( 45) = ( 0.3013699 0.0000000 0.0000000), wk = 0.0020877 k( 46) = ( 0.3082192 0.0000000 0.0000000), wk = 0.0020877 k( 47) = ( 0.3150685 0.0000000 0.0000000), wk = 0.0020877 k( 48) = ( 0.3219178 0.0000000 0.0000000), wk = 0.0020877 k( 49) = ( 0.3287671 0.0000000 0.0000000), wk = 0.0020877 k( 50) = ( 0.3356164 -0.0000000 0.0000000), wk = 0.0020877 k( 51) = ( 0.3424658 -0.0000000 -0.0000000), wk = 0.0020877 k( 52) = ( 0.3493151 -0.0000000 -0.0000000), wk = 0.0020877 k( 53) = ( 0.3561644 0.0000000 0.0000000), wk = 0.0020877 k( 54) = ( 0.3630137 0.0000000 0.0000000), wk = 0.0020877 k( 55) = ( 0.3698630 0.0000000 0.0000000), wk = 0.0020877 k( 56) = ( 0.3767123 0.0000000 0.0000000), wk = 0.0020877 k( 57) = ( 0.3835616 0.0000000 -0.0000000), wk = 0.0020877 k( 58) = ( 0.3904110 0.0000000 -0.0000000), wk = 0.0020877 k( 59) = ( 0.3972603 0.0000000 0.0000000), wk = 0.0020877 k( 60) = ( 0.4041096 0.0000000 0.0000000), wk = 0.0020877 k( 61) = ( 0.4109589 0.0000000 0.0000000), wk = 0.0020877 k( 62) = ( 0.4178082 0.0000000 0.0000000), wk = 0.0020877 k( 63) = ( 0.4246575 0.0000000 0.0000000), wk = 0.0020877 k( 64) = ( 0.4315068 0.0000000 -0.0000000), wk = 0.0020877 k( 65) = ( 0.4383562 0.0000000 0.0000000), wk = 0.0020877 k( 66) = ( 0.4452055 0.0000000 0.0000000), wk = 0.0020877 k( 67) = ( 0.4520548 -0.0000000 -0.0000000), wk = 0.0020877 k( 68) = ( 0.4589041 -0.0000000 0.0000000), wk = 0.0020877 k( 69) = ( 0.4657534 0.0000000 0.0000000), wk = 0.0020877 k( 70) = ( 0.4726027 0.0000000 0.0000000), wk = 0.0020877 k( 71) = ( 0.4794521 0.0000000 0.0000000), wk = 0.0020877 k( 72) = ( 0.4863014 0.0000000 0.0000000), wk = 0.0020877 k( 73) = ( 0.4931507 0.0000000 0.0000000), wk = 0.0020877 k( 74) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0020877 k( 75) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0020877 k( 76) = ( 0.4960317 0.0079365 0.0000000), wk = 0.0020877 k( 77) = ( 0.4920635 0.0158730 0.0000000), wk = 0.0020877 k( 78) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0020877 k( 79) = ( 0.4841270 0.0317460 0.0000000), wk = 0.0020877 k( 80) = ( 0.4801587 0.0396825 0.0000000), wk = 0.0020877 k( 81) = ( 0.4761905 0.0476191 -0.0000000), wk = 0.0020877 k( 82) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0020877 k( 83) = ( 0.4682540 0.0634921 0.0000000), wk = 0.0020877 k( 84) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0020877 k( 85) = ( 0.4603175 0.0793651 -0.0000000), wk = 0.0020877 k( 86) = ( 0.4563492 0.0873016 0.0000000), wk = 0.0020877 k( 87) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0020877 k( 88) = ( 0.4484127 0.1031746 -0.0000000), wk = 0.0020877 k( 89) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0020877 k( 90) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0020877 k( 91) = ( 0.4365079 0.1269841 -0.0000000), wk = 0.0020877 k( 92) = ( 0.4325397 0.1349206 -0.0000000), wk = 0.0020877 k( 93) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0020877 k( 94) = ( 0.4246032 0.1507937 0.0000000), wk = 0.0020877 k( 95) = ( 0.4206349 0.1587302 -0.0000000), wk = 0.0020877 k( 96) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0020877 k( 97) = ( 0.4126984 0.1746032 0.0000000), wk = 0.0020877 k( 98) = ( 0.4087302 0.1825397 -0.0000000), wk = 0.0020877 k( 99) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0020877 k( 100) = ( 0.4007937 0.1984127 -0.0000000), wk = 0.0020877 k( 101) = ( 0.3968254 0.2063492 0.0000000), wk = 0.0020877 k( 102) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0020877 k( 103) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0020877 k( 104) = ( 0.3849206 0.2301587 0.0000000), wk = 0.0020877 k( 105) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0020877 k( 106) = ( 0.3769841 0.2460318 0.0000000), wk = 0.0020877 k( 107) = ( 0.3730159 0.2539683 -0.0000000), wk = 0.0020877 k( 108) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0020877 k( 109) = ( 0.3650794 0.2698413 0.0000000), wk = 0.0020877 k( 110) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0020877 k( 111) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0020877 k( 112) = ( 0.3531746 0.2936508 -0.0000000), wk = 0.0020877 k( 113) = ( 0.3492063 0.3015873 0.0000000), wk = 0.0020877 k( 114) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0020877 k( 115) = ( 0.3412698 0.3174603 0.0000000), wk = 0.0020877 k( 116) = ( 0.3373016 0.3253968 0.0000000), wk = 0.0020877 k( 117) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0020877 k( 118) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0020877 k( 119) = ( 0.3293651 0.3293651 0.0000000), wk = 0.0020877 k( 120) = ( 0.3253968 0.3253968 0.0000000), wk = 0.0020877 k( 121) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0020877 k( 122) = ( 0.3174603 0.3174603 0.0000000), wk = 0.0020877 k( 123) = ( 0.3134921 0.3134921 0.0000000), wk = 0.0020877 k( 124) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0020877 k( 125) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0020877 k( 126) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0020877 k( 127) = ( 0.2976190 0.2976191 -0.0000000), wk = 0.0020877 k( 128) = ( 0.2936508 0.2936508 0.0000000), wk = 0.0020877 k( 129) = ( 0.2896825 0.2896825 0.0000000), wk = 0.0020877 k( 130) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0020877 k( 131) = ( 0.2817460 0.2817460 0.0000000), wk = 0.0020877 k( 132) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0020877 k( 133) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0020877 k( 134) = ( 0.2698413 0.2698413 0.0000000), wk = 0.0020877 k( 135) = ( 0.2658730 0.2658730 0.0000000), wk = 0.0020877 k( 136) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0020877 k( 137) = ( 0.2579365 0.2579365 0.0000000), wk = 0.0020877 k( 138) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0020877 k( 139) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0020877 k( 140) = ( 0.2460317 0.2460318 0.0000000), wk = 0.0020877 k( 141) = ( 0.2420635 0.2420635 0.0000000), wk = 0.0020877 k( 142) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0020877 k( 143) = ( 0.2341270 0.2341270 0.0000000), wk = 0.0020877 k( 144) = ( 0.2301587 0.2301587 0.0000000), wk = 0.0020877 k( 145) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0020877 k( 146) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0020877 k( 147) = ( 0.2182540 0.2182540 0.0000000), wk = 0.0020877 k( 148) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0020877 k( 149) = ( 0.2103175 0.2103175 -0.0000000), wk = 0.0020877 k( 150) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0020877 k( 151) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0020877 k( 152) = ( 0.1984127 0.1984127 0.0000000), wk = 0.0020877 k( 153) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0020877 k( 154) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0020877 k( 155) = ( 0.1865079 0.1865079 0.0000000), wk = 0.0020877 k( 156) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0020877 k( 157) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0020877 k( 158) = ( 0.1746032 0.1746032 0.0000000), wk = 0.0020877 k( 159) = ( 0.1706349 0.1706349 0.0000000), wk = 0.0020877 k( 160) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0020877 k( 161) = ( 0.1626984 0.1626984 0.0000000), wk = 0.0020877 k( 162) = ( 0.1587302 0.1587302 0.0000000), wk = 0.0020877 k( 163) = ( 0.1547619 0.1547619 -0.0000000), wk = 0.0020877 k( 164) = ( 0.1507937 0.1507937 -0.0000000), wk = 0.0020877 k( 165) = ( 0.1468254 0.1468254 0.0000000), wk = 0.0020877 k( 166) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0020877 k( 167) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0020877 k( 168) = ( 0.1349206 0.1349206 0.0000000), wk = 0.0020877 k( 169) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0020877 k( 170) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0020877 k( 171) = ( 0.1230159 0.1230159 -0.0000000), wk = 0.0020877 k( 172) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0020877 k( 173) = ( 0.1150794 0.1150794 0.0000000), wk = 0.0020877 k( 174) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0020877 k( 175) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0020877 k( 176) = ( 0.1031746 0.1031746 0.0000000), wk = 0.0020877 k( 177) = ( 0.0992063 0.0992064 0.0000000), wk = 0.0020877 k( 178) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0020877 k( 179) = ( 0.0912698 0.0912698 -0.0000000), wk = 0.0020877 k( 180) = ( 0.0873016 0.0873016 0.0000000), wk = 0.0020877 k( 181) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0020877 k( 182) = ( 0.0793651 0.0793651 0.0000000), wk = 0.0020877 k( 183) = ( 0.0753968 0.0753968 0.0000000), wk = 0.0020877 k( 184) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0020877 k( 185) = ( 0.0674603 0.0674603 0.0000000), wk = 0.0020877 k( 186) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0020877 k( 187) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0020877 k( 188) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0020877 k( 189) = ( 0.0515873 0.0515873 0.0000000), wk = 0.0020877 k( 190) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0020877 k( 191) = ( 0.0436508 0.0436508 -0.0000000), wk = 0.0020877 k( 192) = ( 0.0396825 0.0396825 0.0000000), wk = 0.0020877 k( 193) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0020877 k( 194) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0020877 k( 195) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0020877 k( 196) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0020877 k( 197) = ( 0.0198413 0.0198413 0.0000000), wk = 0.0020877 k( 198) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0020877 k( 199) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0020877 k( 200) = ( 0.0079365 0.0079365 0.0000000), wk = 0.0020877 k( 201) = ( 0.0039683 0.0039683 0.0000000), wk = 0.0020877 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020877 k( 204) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0020877 k( 205) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0020877 k( 206) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0020877 k( 207) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0020877 k( 208) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0020877 k( 209) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0020877 k( 210) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0020877 k( 211) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0020877 k( 212) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0020877 k( 213) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0020877 k( 214) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0020877 k( 215) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0020877 k( 216) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0020877 k( 217) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0020877 k( 218) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0020877 k( 219) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0020877 k( 220) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0020877 k( 221) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0020877 k( 222) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0020877 k( 223) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0020877 k( 224) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0020877 k( 225) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0020877 k( 226) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0020877 k( 227) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020877 k( 228) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020877 k( 229) = ( 0.0068493 0.0000000 0.5000000), wk = 0.0020877 k( 230) = ( 0.0136986 0.0000000 0.5000000), wk = 0.0020877 k( 231) = ( 0.0205479 0.0000000 0.5000000), wk = 0.0020877 k( 232) = ( 0.0273973 0.0000000 0.5000000), wk = 0.0020877 k( 233) = ( 0.0342466 -0.0000000 0.5000000), wk = 0.0020877 k( 234) = ( 0.0410959 0.0000000 0.5000000), wk = 0.0020877 k( 235) = ( 0.0479452 0.0000000 0.5000000), wk = 0.0020877 k( 236) = ( 0.0547945 0.0000000 0.5000000), wk = 0.0020877 k( 237) = ( 0.0616438 0.0000000 0.5000000), wk = 0.0020877 k( 238) = ( 0.0684932 -0.0000000 0.5000000), wk = 0.0020877 k( 239) = ( 0.0753425 0.0000000 0.5000000), wk = 0.0020877 k( 240) = ( 0.0821918 0.0000000 0.5000000), wk = 0.0020877 k( 241) = ( 0.0890411 0.0000000 0.5000000), wk = 0.0020877 k( 242) = ( 0.0958904 0.0000000 0.5000000), wk = 0.0020877 k( 243) = ( 0.1027397 0.0000000 0.5000000), wk = 0.0020877 k( 244) = ( 0.1095890 0.0000000 0.5000000), wk = 0.0020877 k( 245) = ( 0.1164384 0.0000000 0.5000000), wk = 0.0020877 k( 246) = ( 0.1232877 0.0000000 0.5000000), wk = 0.0020877 k( 247) = ( 0.1301370 -0.0000000 0.5000000), wk = 0.0020877 k( 248) = ( 0.1369863 -0.0000000 0.5000000), wk = 0.0020877 k( 249) = ( 0.1438356 0.0000000 0.5000000), wk = 0.0020877 k( 250) = ( 0.1506849 0.0000000 0.5000000), wk = 0.0020877 k( 251) = ( 0.1575342 0.0000000 0.5000000), wk = 0.0020877 k( 252) = ( 0.1643836 0.0000000 0.5000000), wk = 0.0020877 k( 253) = ( 0.1712329 -0.0000000 0.5000000), wk = 0.0020877 k( 254) = ( 0.1780822 0.0000000 0.5000000), wk = 0.0020877 k( 255) = ( 0.1849315 0.0000000 0.5000000), wk = 0.0020877 k( 256) = ( 0.1917808 0.0000000 0.5000000), wk = 0.0020877 k( 257) = ( 0.1986301 0.0000000 0.5000000), wk = 0.0020877 k( 258) = ( 0.2054795 0.0000000 0.5000000), wk = 0.0020877 k( 259) = ( 0.2123288 -0.0000000 0.5000000), wk = 0.0020877 k( 260) = ( 0.2191781 0.0000000 0.5000000), wk = 0.0020877 k( 261) = ( 0.2260274 0.0000000 0.5000000), wk = 0.0020877 k( 262) = ( 0.2328767 0.0000000 0.5000000), wk = 0.0020877 k( 263) = ( 0.2397260 0.0000000 0.5000000), wk = 0.0020877 k( 264) = ( 0.2465753 0.0000000 0.5000000), wk = 0.0020877 k( 265) = ( 0.2534247 0.0000000 0.5000000), wk = 0.0020877 k( 266) = ( 0.2602740 -0.0000000 0.5000000), wk = 0.0020877 k( 267) = ( 0.2671233 0.0000000 0.5000000), wk = 0.0020877 k( 268) = ( 0.2739726 -0.0000000 0.5000000), wk = 0.0020877 k( 269) = ( 0.2808219 -0.0000000 0.5000000), wk = 0.0020877 k( 270) = ( 0.2876712 0.0000000 0.5000000), wk = 0.0020877 k( 271) = ( 0.2945205 0.0000000 0.5000000), wk = 0.0020877 k( 272) = ( 0.3013699 0.0000000 0.5000000), wk = 0.0020877 k( 273) = ( 0.3082192 0.0000000 0.5000000), wk = 0.0020877 k( 274) = ( 0.3150685 0.0000000 0.5000000), wk = 0.0020877 k( 275) = ( 0.3219178 0.0000000 0.5000000), wk = 0.0020877 k( 276) = ( 0.3287671 0.0000000 0.5000000), wk = 0.0020877 k( 277) = ( 0.3356164 -0.0000000 0.5000000), wk = 0.0020877 k( 278) = ( 0.3424658 -0.0000000 0.5000000), wk = 0.0020877 k( 279) = ( 0.3493151 -0.0000000 0.5000000), wk = 0.0020877 k( 280) = ( 0.3561644 0.0000000 0.5000000), wk = 0.0020877 k( 281) = ( 0.3630137 0.0000000 0.5000000), wk = 0.0020877 k( 282) = ( 0.3698630 0.0000000 0.5000000), wk = 0.0020877 k( 283) = ( 0.3767123 0.0000000 0.5000000), wk = 0.0020877 k( 284) = ( 0.3835616 0.0000000 0.5000000), wk = 0.0020877 k( 285) = ( 0.3904110 0.0000000 0.5000000), wk = 0.0020877 k( 286) = ( 0.3972603 0.0000000 0.5000000), wk = 0.0020877 k( 287) = ( 0.4041096 0.0000000 0.5000000), wk = 0.0020877 k( 288) = ( 0.4109589 0.0000000 0.5000000), wk = 0.0020877 k( 289) = ( 0.4178082 0.0000000 0.5000000), wk = 0.0020877 k( 290) = ( 0.4246575 0.0000000 0.5000000), wk = 0.0020877 k( 291) = ( 0.4315068 0.0000000 0.5000000), wk = 0.0020877 k( 292) = ( 0.4383562 0.0000000 0.5000000), wk = 0.0020877 k( 293) = ( 0.4452055 0.0000000 0.5000000), wk = 0.0020877 k( 294) = ( 0.4520548 -0.0000000 0.5000000), wk = 0.0020877 k( 295) = ( 0.4589041 -0.0000000 0.5000000), wk = 0.0020877 k( 296) = ( 0.4657534 0.0000000 0.5000000), wk = 0.0020877 k( 297) = ( 0.4726027 0.0000000 0.5000000), wk = 0.0020877 k( 298) = ( 0.4794521 0.0000000 0.5000000), wk = 0.0020877 k( 299) = ( 0.4863014 0.0000000 0.5000000), wk = 0.0020877 k( 300) = ( 0.4931507 0.0000000 0.5000000), wk = 0.0020877 k( 301) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020877 k( 302) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020877 k( 303) = ( 0.4960317 0.0079365 0.5000000), wk = 0.0020877 k( 304) = ( 0.4920635 0.0158730 0.5000000), wk = 0.0020877 k( 305) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0020877 k( 306) = ( 0.4841270 0.0317460 0.5000000), wk = 0.0020877 k( 307) = ( 0.4801587 0.0396825 0.5000000), wk = 0.0020877 k( 308) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0020877 k( 309) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0020877 k( 310) = ( 0.4682540 0.0634921 0.5000000), wk = 0.0020877 k( 311) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0020877 k( 312) = ( 0.4603175 0.0793651 0.5000000), wk = 0.0020877 k( 313) = ( 0.4563492 0.0873016 0.5000000), wk = 0.0020877 k( 314) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0020877 k( 315) = ( 0.4484127 0.1031746 0.5000000), wk = 0.0020877 k( 316) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0020877 k( 317) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0020877 k( 318) = ( 0.4365079 0.1269841 0.5000000), wk = 0.0020877 k( 319) = ( 0.4325397 0.1349206 0.5000000), wk = 0.0020877 k( 320) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0020877 k( 321) = ( 0.4246032 0.1507937 0.5000000), wk = 0.0020877 k( 322) = ( 0.4206349 0.1587302 0.5000000), wk = 0.0020877 k( 323) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0020877 k( 324) = ( 0.4126984 0.1746032 0.5000000), wk = 0.0020877 k( 325) = ( 0.4087302 0.1825397 0.5000000), wk = 0.0020877 k( 326) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0020877 k( 327) = ( 0.4007937 0.1984127 0.5000000), wk = 0.0020877 k( 328) = ( 0.3968254 0.2063492 0.5000000), wk = 0.0020877 k( 329) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0020877 k( 330) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0020877 k( 331) = ( 0.3849206 0.2301587 0.5000000), wk = 0.0020877 k( 332) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0020877 k( 333) = ( 0.3769841 0.2460318 0.5000000), wk = 0.0020877 k( 334) = ( 0.3730159 0.2539683 0.5000000), wk = 0.0020877 k( 335) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0020877 k( 336) = ( 0.3650794 0.2698413 0.5000000), wk = 0.0020877 k( 337) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0020877 k( 338) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0020877 k( 339) = ( 0.3531746 0.2936508 0.5000000), wk = 0.0020877 k( 340) = ( 0.3492063 0.3015873 0.5000000), wk = 0.0020877 k( 341) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0020877 k( 342) = ( 0.3412698 0.3174603 0.5000000), wk = 0.0020877 k( 343) = ( 0.3373016 0.3253968 0.5000000), wk = 0.0020877 k( 344) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020877 k( 345) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020877 k( 346) = ( 0.3293651 0.3293651 0.5000000), wk = 0.0020877 k( 347) = ( 0.3253968 0.3253968 0.5000000), wk = 0.0020877 k( 348) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0020877 k( 349) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0020877 k( 350) = ( 0.3134921 0.3134921 0.5000000), wk = 0.0020877 k( 351) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0020877 k( 352) = ( 0.3055556 0.3055556 0.5000000), wk = 0.0020877 k( 353) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0020877 k( 354) = ( 0.2976190 0.2976191 0.5000000), wk = 0.0020877 k( 355) = ( 0.2936508 0.2936508 0.5000000), wk = 0.0020877 k( 356) = ( 0.2896825 0.2896825 0.5000000), wk = 0.0020877 k( 357) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0020877 k( 358) = ( 0.2817460 0.2817460 0.5000000), wk = 0.0020877 k( 359) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0020877 k( 360) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0020877 k( 361) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0020877 k( 362) = ( 0.2658730 0.2658730 0.5000000), wk = 0.0020877 k( 363) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0020877 k( 364) = ( 0.2579365 0.2579365 0.5000000), wk = 0.0020877 k( 365) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0020877 k( 366) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0020877 k( 367) = ( 0.2460317 0.2460318 0.5000000), wk = 0.0020877 k( 368) = ( 0.2420635 0.2420635 0.5000000), wk = 0.0020877 k( 369) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0020877 k( 370) = ( 0.2341270 0.2341270 0.5000000), wk = 0.0020877 k( 371) = ( 0.2301587 0.2301587 0.5000000), wk = 0.0020877 k( 372) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0020877 k( 373) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0020877 k( 374) = ( 0.2182540 0.2182540 0.5000000), wk = 0.0020877 k( 375) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0020877 k( 376) = ( 0.2103175 0.2103175 0.5000000), wk = 0.0020877 k( 377) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0020877 k( 378) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0020877 k( 379) = ( 0.1984127 0.1984127 0.5000000), wk = 0.0020877 k( 380) = ( 0.1944444 0.1944444 0.5000000), wk = 0.0020877 k( 381) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0020877 k( 382) = ( 0.1865079 0.1865079 0.5000000), wk = 0.0020877 k( 383) = ( 0.1825397 0.1825397 0.5000000), wk = 0.0020877 k( 384) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0020877 k( 385) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0020877 k( 386) = ( 0.1706349 0.1706349 0.5000000), wk = 0.0020877 k( 387) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0020877 k( 388) = ( 0.1626984 0.1626984 0.5000000), wk = 0.0020877 k( 389) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0020877 k( 390) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0020877 k( 391) = ( 0.1507937 0.1507937 0.5000000), wk = 0.0020877 k( 392) = ( 0.1468254 0.1468254 0.5000000), wk = 0.0020877 k( 393) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0020877 k( 394) = ( 0.1388889 0.1388889 0.5000000), wk = 0.0020877 k( 395) = ( 0.1349206 0.1349206 0.5000000), wk = 0.0020877 k( 396) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0020877 k( 397) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0020877 k( 398) = ( 0.1230159 0.1230159 0.5000000), wk = 0.0020877 k( 399) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0020877 k( 400) = ( 0.1150794 0.1150794 0.5000000), wk = 0.0020877 k( 401) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0020877 k( 402) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0020877 k( 403) = ( 0.1031746 0.1031746 0.5000000), wk = 0.0020877 k( 404) = ( 0.0992063 0.0992064 0.5000000), wk = 0.0020877 k( 405) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0020877 k( 406) = ( 0.0912698 0.0912698 0.5000000), wk = 0.0020877 k( 407) = ( 0.0873016 0.0873016 0.5000000), wk = 0.0020877 k( 408) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0020877 k( 409) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0020877 k( 410) = ( 0.0753968 0.0753968 0.5000000), wk = 0.0020877 k( 411) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0020877 k( 412) = ( 0.0674603 0.0674603 0.5000000), wk = 0.0020877 k( 413) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0020877 k( 414) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0020877 k( 415) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0020877 k( 416) = ( 0.0515873 0.0515873 0.5000000), wk = 0.0020877 k( 417) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0020877 k( 418) = ( 0.0436508 0.0436508 0.5000000), wk = 0.0020877 k( 419) = ( 0.0396825 0.0396825 0.5000000), wk = 0.0020877 k( 420) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0020877 k( 421) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0020877 k( 422) = ( 0.0277778 0.0277778 0.5000000), wk = 0.0020877 k( 423) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0020877 k( 424) = ( 0.0198413 0.0198413 0.5000000), wk = 0.0020877 k( 425) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0020877 k( 426) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0020877 k( 427) = ( 0.0079365 0.0079365 0.5000000), wk = 0.0020877 k( 428) = ( 0.0039683 0.0039683 0.5000000), wk = 0.0020877 k( 429) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020877 k( 430) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020877 k( 431) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0020877 k( 432) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0020877 k( 433) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0020877 k( 434) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0020877 k( 435) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0020877 k( 436) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0020877 k( 437) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0020877 k( 438) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0020877 k( 439) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0020877 k( 440) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0020877 k( 441) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0020877 k( 442) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0020877 k( 443) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0020877 k( 444) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0020877 k( 445) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0020877 k( 446) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0020877 k( 447) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0020877 k( 448) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0020877 k( 449) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0020877 k( 450) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0020877 k( 451) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0020877 k( 452) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0020877 k( 453) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0020877 k( 454) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0020877 k( 455) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0020877 k( 456) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0020877 k( 457) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0020877 k( 458) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0020877 k( 459) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0020877 k( 460) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0020877 k( 461) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0020877 k( 462) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0020877 k( 463) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0020877 k( 464) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0020877 k( 465) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0020877 k( 466) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0020877 k( 467) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0020877 k( 468) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0020877 k( 469) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0020877 k( 470) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0020877 k( 471) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0020877 k( 472) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0020877 k( 473) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0020877 k( 474) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0020877 k( 475) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0020877 k( 476) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0020877 k( 477) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0020877 k( 478) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0020877 k( 479) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020877 Dense grid: 24355 G-vectors FFT dimensions: ( 27, 27, 75) Smooth grid: 9683 G-vectors FFT dimensions: ( 24, 24, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./BN.save/charge-density.dat negative rho (up, down): 6.128E-05 0.000E+00 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 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to 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spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.1 secs Computing kpt #: 32 total cpu time spent up to now is 7.2 secs Computing kpt #: 33 total cpu time spent up to now is 7.4 secs Computing kpt #: 34 total cpu time spent up to now is 7.5 secs Computing kpt #: 35 total cpu time spent up to now is 7.7 secs Computing kpt #: 36 total cpu time spent up to now is 7.8 secs Computing kpt #: 37 total cpu time spent up to now is 8.0 secs Computing kpt #: 38 total cpu time spent up to now is 8.1 secs Computing kpt #: 39 total cpu time spent up to now is 8.3 secs Computing kpt #: 40 total cpu time spent up to now is 8.4 secs Computing kpt #: 41 total cpu time spent up to now is 8.6 secs Computing kpt #: 42 total cpu time spent up to now is 8.7 secs Computing kpt #: 43 total cpu time spent up to now is 8.8 secs Computing kpt #: 44 total cpu time spent up to now is 9.0 secs Computing kpt #: 45 total cpu time spent up to now is 9.1 secs Computing kpt #: 46 total cpu time spent up to now is 9.3 secs Computing kpt #: 47 total cpu time spent up to now is 9.4 secs Computing kpt #: 48 total cpu time spent up to now is 9.5 secs Computing kpt #: 49 total cpu time spent up to now is 9.7 secs Computing kpt #: 50 total cpu time spent up to now is 9.8 secs Computing kpt #: 51 total cpu time spent up to now is 10.0 secs Computing kpt #: 52 total cpu time spent up to now is 10.1 secs Computing kpt #: 53 total cpu time spent up to now is 10.2 secs Computing kpt #: 54 total cpu time spent up to now is 10.4 secs Computing kpt #: 55 total cpu time spent up to now is 10.5 secs Computing kpt #: 56 total cpu time spent up to now is 10.6 secs Computing kpt #: 57 total cpu time spent up to now is 10.8 secs Computing kpt #: 58 total cpu time spent up to now is 10.9 secs Computing kpt #: 59 total cpu time spent up to now is 11.0 secs Computing kpt #: 60 total cpu time spent up to now is 11.1 secs Computing kpt #: 61 total cpu time spent up to now is 11.3 secs Computing kpt #: 62 total cpu time spent up to now is 11.4 secs Computing kpt #: 63 total cpu time spent up to now is 11.5 secs Computing kpt #: 64 total cpu time spent up to now is 11.6 secs Computing kpt #: 65 total cpu time spent up to now is 11.8 secs Computing kpt #: 66 total cpu time spent up to now is 11.9 secs Computing kpt #: 67 total cpu time spent up to now is 12.0 secs Computing kpt #: 68 total cpu time spent up to now is 12.1 secs Computing kpt #: 69 total cpu time spent up to now is 12.2 secs Computing kpt #: 70 total cpu time spent up to now is 12.4 secs Computing kpt #: 71 total cpu time spent up to now is 12.5 secs Computing kpt #: 72 total cpu time spent up to now is 12.6 secs Computing kpt #: 73 total cpu time spent up to now is 12.7 secs Computing kpt #: 74 total cpu time spent up to now is 12.9 secs Computing kpt #: 75 total cpu time spent up to now is 13.0 secs Computing kpt #: 76 total cpu time spent up to now is 13.1 secs Computing kpt #: 77 total cpu time spent up to now is 13.2 secs Computing kpt #: 78 total cpu time spent up to now is 13.3 secs Computing kpt #: 79 total cpu time spent up to now is 13.6 secs Computing kpt #: 80 total cpu time spent up to now is 13.7 secs Computing kpt #: 81 total cpu time spent up to now is 13.9 secs Computing kpt #: 82 total cpu time spent up to now is 14.0 secs Computing kpt #: 83 total cpu time spent up to now is 14.1 secs Computing kpt #: 84 total cpu time spent up to now is 14.2 secs Computing kpt #: 85 total cpu time spent up to now is 14.3 secs Computing kpt #: 86 total cpu time spent up to now is 14.5 secs Computing kpt #: 87 total cpu time spent up to now is 14.6 secs Computing kpt #: 88 total cpu time spent up to now is 14.7 secs Computing kpt #: 89 total cpu time spent up to now is 14.8 secs Computing kpt #: 90 total cpu time spent up to now is 15.0 secs Computing kpt #: 91 total cpu time spent up to now is 15.1 secs Computing kpt #: 92 total cpu time spent up to now is 15.2 secs Computing kpt #: 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Computing kpt #: 124 total cpu time spent up to now is 20.9 secs Computing kpt #: 125 total cpu time spent up to now is 21.2 secs Computing kpt #: 126 total cpu time spent up to now is 21.4 secs Computing kpt #: 127 total cpu time spent up to now is 21.6 secs Computing kpt #: 128 total cpu time spent up to now is 21.9 secs Computing kpt #: 129 total cpu time spent up to now is 22.1 secs Computing kpt #: 130 total cpu time spent up to now is 22.3 secs Computing kpt #: 131 total cpu time spent up to now is 22.6 secs Computing kpt #: 132 total cpu time spent up to now is 22.9 secs Computing kpt #: 133 total cpu time spent up to now is 23.1 secs Computing kpt #: 134 total cpu time spent up to now is 23.3 secs Computing kpt #: 135 total cpu time spent up to now is 23.4 secs Computing kpt #: 136 total cpu time spent up to now is 23.6 secs Computing kpt #: 137 total cpu time spent up to now is 23.8 secs Computing kpt #: 138 total cpu time spent up to now is 24.0 secs Computing kpt #: 139 total cpu time spent up to now is 24.1 secs Computing kpt #: 140 total cpu time spent up to now is 24.3 secs Computing kpt #: 141 total cpu time spent up to now is 24.5 secs Computing kpt #: 142 total cpu time spent up to now is 24.7 secs Computing kpt #: 143 total cpu time spent up to now is 24.8 secs Computing kpt #: 144 total cpu time spent up to now is 25.3 secs Computing kpt #: 145 total cpu time spent up to now is 25.5 secs Computing kpt #: 146 total cpu time spent up to now is 25.7 secs Computing kpt #: 147 total cpu time spent up to now is 25.9 secs Computing kpt #: 148 total cpu time spent up to now is 26.0 secs Computing kpt #: 149 total cpu time spent up to now is 26.2 secs Computing kpt #: 150 total cpu time spent up to now is 26.4 secs Computing kpt #: 151 total cpu time spent up to now is 26.6 secs Computing kpt #: 152 total cpu time spent up to now is 26.8 secs Computing kpt #: 153 total cpu time spent up to now is 27.0 secs Computing kpt #: 154 total cpu time spent up 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Computing kpt #: 170 total cpu time spent up to now is 30.3 secs Computing kpt #: 171 total cpu time spent up to now is 30.5 secs Computing kpt #: 172 total cpu time spent up to now is 30.7 secs Computing kpt #: 173 total cpu time spent up to now is 30.8 secs Computing kpt #: 174 total cpu time spent up to now is 31.0 secs Computing kpt #: 175 total cpu time spent up to now is 31.2 secs Computing kpt #: 176 total cpu time spent up to now is 31.4 secs Computing kpt #: 177 total cpu time spent up to now is 31.6 secs Computing kpt #: 178 total cpu time spent up to now is 31.8 secs Computing kpt #: 179 total cpu time spent up to now is 32.0 secs Computing kpt #: 180 total cpu time spent up to now is 32.1 secs Computing kpt #: 181 total cpu time spent up to now is 32.4 secs Computing kpt #: 182 total cpu time spent up to now is 32.5 secs Computing kpt #: 183 total cpu time spent up to now is 32.7 secs Computing kpt #: 184 total cpu time spent up to now is 32.9 secs Computing kpt #: 185 total cpu time spent up to now is 33.1 secs Computing kpt #: 186 total cpu time spent up to now is 33.3 secs Computing kpt #: 187 total cpu time spent up to now is 33.5 secs Computing kpt #: 188 total cpu time spent up to now is 33.7 secs Computing kpt #: 189 total cpu time spent up to now is 33.9 secs Computing kpt #: 190 total cpu time spent up to now is 34.1 secs Computing kpt #: 191 total cpu time spent up to now is 34.3 secs Computing kpt #: 192 total cpu time spent up to now is 34.5 secs Computing kpt #: 193 total cpu time spent up to now is 34.7 secs Computing kpt #: 194 total cpu time spent up to now is 34.9 secs Computing kpt #: 195 total cpu time spent up to now is 35.1 secs Computing kpt #: 196 total cpu time spent up to now is 35.4 secs Computing kpt #: 197 total cpu time spent up to now is 35.6 secs Computing kpt #: 198 total cpu time spent up to now is 35.8 secs Computing kpt #: 199 total cpu time spent up to now is 36.0 secs Computing kpt #: 200 total cpu time spent up 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Computing kpt #: 216 total cpu time spent up to now is 39.3 secs Computing kpt #: 217 total cpu time spent up to now is 39.5 secs Computing kpt #: 218 total cpu time spent up to now is 39.7 secs Computing kpt #: 219 total cpu time spent up to now is 39.9 secs Computing kpt #: 220 total cpu time spent up to now is 40.1 secs Computing kpt #: 221 total cpu time spent up to now is 40.3 secs Computing kpt #: 222 total cpu time spent up to now is 40.5 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 41.5 secs Computing kpt #: 228 total cpu time spent up to now is 41.7 secs Computing kpt #: 229 total cpu time spent up to now is 41.9 secs Computing kpt #: 230 total cpu time spent up to now is 42.1 secs Computing kpt #: 231 total cpu time spent up to now is 42.2 secs Computing kpt #: 232 total cpu time spent up to now is 42.5 secs Computing kpt #: 233 total cpu time spent up to now is 42.7 secs Computing kpt #: 234 total cpu time spent up to now is 42.9 secs Computing kpt #: 235 total cpu time spent up to now is 43.1 secs Computing kpt #: 236 total cpu time spent up to now is 43.3 secs Computing kpt #: 237 total cpu time spent up to now is 43.4 secs Computing kpt #: 238 total cpu time spent up to now is 43.6 secs Computing kpt #: 239 total cpu time spent up to now is 43.8 secs Computing kpt #: 240 total cpu time spent up to now is 44.0 secs Computing kpt #: 241 total cpu time spent up to now is 44.2 secs Computing kpt #: 242 total cpu time spent up to now is 44.3 secs Computing kpt #: 243 total cpu time spent up to now is 44.5 secs Computing kpt #: 244 total cpu time spent up to now is 44.7 secs Computing kpt #: 245 total cpu time spent up to now is 44.9 secs Computing kpt #: 246 total cpu time spent up 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total cpu time spent up to now is 55.4 secs Computing kpt #: 324 total cpu time spent up to now is 55.6 secs Computing kpt #: 325 total cpu time spent up to now is 55.7 secs Computing kpt #: 326 total cpu time spent up to now is 55.9 secs Computing kpt #: 327 total cpu time spent up to now is 56.0 secs Computing kpt #: 328 total cpu time spent up to now is 56.2 secs Computing kpt #: 329 total cpu time spent up to now is 56.3 secs Computing kpt #: 330 total cpu time spent up to now is 56.5 secs Computing kpt #: 331 total cpu time spent up to now is 56.7 secs Computing kpt #: 332 total cpu time spent up to now is 56.8 secs Computing kpt #: 333 total cpu time spent up to now is 57.0 secs Computing kpt #: 334 total cpu time spent up to now is 57.2 secs Computing kpt #: 335 total cpu time spent up to now is 57.3 secs Computing kpt #: 336 total cpu time spent up to now is 57.5 secs Computing kpt #: 337 total cpu time spent up to now is 57.6 secs Computing kpt #: 338 total cpu time spent up 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total cpu time spent up to now is 62.5 secs Computing kpt #: 370 total cpu time spent up to now is 62.6 secs Computing kpt #: 371 total cpu time spent up to now is 62.8 secs Computing kpt #: 372 total cpu time spent up to now is 62.9 secs Computing kpt #: 373 total cpu time spent up to now is 63.1 secs Computing kpt #: 374 total cpu time spent up to now is 63.2 secs Computing kpt #: 375 total cpu time spent up to now is 63.3 secs Computing kpt #: 376 total cpu time spent up to now is 63.5 secs Computing kpt #: 377 total cpu time spent up to now is 63.6 secs Computing kpt #: 378 total cpu time spent up to now is 63.7 secs Computing kpt #: 379 total cpu time spent up to now is 63.9 secs Computing kpt #: 380 total cpu time spent up to now is 64.0 secs Computing kpt #: 381 total cpu time spent up to now is 64.2 secs Computing kpt #: 382 total cpu time spent up to now is 64.3 secs Computing kpt #: 383 total cpu time spent up to now is 64.5 secs Computing kpt #: 384 total cpu time spent up to now is 64.6 secs Computing kpt #: 385 total cpu time spent up to now is 64.8 secs Computing kpt #: 386 total cpu time spent up to now is 65.0 secs Computing kpt #: 387 total cpu time spent up to now is 65.1 secs Computing kpt #: 388 total cpu time spent up to now is 65.3 secs Computing kpt #: 389 total cpu time spent up to now is 65.4 secs Computing kpt #: 390 total cpu time spent up to now is 65.6 secs Computing kpt #: 391 total cpu time spent up to now is 65.8 secs Computing kpt #: 392 total cpu time spent up to now is 65.9 secs Computing kpt #: 393 total cpu time spent up to now is 66.1 secs Computing kpt #: 394 total cpu time spent up to now is 66.3 secs Computing kpt #: 395 total cpu time spent up to now is 66.4 secs Computing kpt #: 396 total cpu time spent up to now is 66.6 secs Computing kpt #: 397 total cpu time spent up to now is 66.8 secs Computing kpt #: 398 total cpu time spent up to now is 67.0 secs Computing kpt #: 399 total cpu time spent up to now is 67.1 secs Computing kpt #: 400 total cpu time spent up to now is 67.3 secs Computing kpt #: 401 total cpu time spent up to now is 67.5 secs Computing kpt #: 402 total cpu time spent up to now is 67.7 secs Computing kpt #: 403 total cpu time spent up to now is 67.8 secs Computing kpt #: 404 total cpu time spent up to now is 68.0 secs Computing kpt #: 405 total cpu time spent up to now is 68.2 secs Computing kpt #: 406 total cpu time spent up to now is 68.4 secs Computing kpt #: 407 total cpu time spent up to now is 68.6 secs Computing kpt #: 408 total cpu time spent up to now is 68.8 secs Computing kpt #: 409 total cpu time spent up to now is 69.0 secs Computing kpt #: 410 total cpu time spent up to now is 69.1 secs Computing kpt #: 411 total cpu time spent up to now is 69.3 secs Computing kpt #: 412 total cpu time spent up to now is 70.2 secs Computing kpt #: 413 total cpu time spent up to now is 70.3 secs Computing kpt #: 414 total cpu time spent up to now is 70.5 secs Computing kpt #: 415 total cpu time spent up to now is 70.7 secs Computing kpt #: 416 total cpu time spent up to now is 70.9 secs Computing kpt #: 417 total cpu time spent up to now is 71.1 secs Computing kpt #: 418 total cpu time spent up to now is 71.3 secs Computing kpt #: 419 total cpu time spent up to now is 71.5 secs Computing kpt #: 420 total cpu time spent up to now is 71.6 secs Computing kpt #: 421 total cpu time spent up to now is 71.8 secs Computing kpt #: 422 total cpu time spent up to now is 72.0 secs Computing kpt #: 423 total cpu time spent up to now is 72.2 secs Computing kpt #: 424 total cpu time spent up to now is 72.4 secs Computing kpt #: 425 total cpu time spent up to now is 72.6 secs Computing kpt #: 426 total cpu time spent up to now is 72.8 secs Computing kpt #: 427 total cpu time spent up to now is 73.0 secs Computing kpt #: 428 total cpu time spent up to now is 73.2 secs Computing kpt #: 429 total cpu time spent up to now is 73.4 secs Computing kpt #: 430 total cpu time spent up to now is 73.5 secs Computing kpt #: 431 total cpu time spent up to now is 73.6 secs Computing kpt #: 432 total cpu time spent up to now is 73.7 secs Computing kpt #: 433 total cpu time spent up to now is 73.9 secs Computing kpt #: 434 total cpu time spent up to now is 74.0 secs Computing kpt #: 435 total cpu time spent up to now is 74.1 secs Computing kpt #: 436 total cpu time spent up to now is 74.2 secs Computing kpt #: 437 total cpu time spent up to now is 74.3 secs Computing kpt #: 438 total cpu time spent up to now is 74.4 secs Computing kpt #: 439 total cpu time spent up to now is 74.6 secs Computing kpt #: 440 total cpu time spent up to now is 74.7 secs Computing kpt #: 441 total cpu time spent up to now is 74.8 secs Computing kpt #: 442 total cpu time spent up to now is 74.9 secs Computing kpt #: 443 total cpu time spent up to now is 75.0 secs Computing kpt #: 444 total cpu time spent up to now is 75.1 secs Computing kpt #: 445 total cpu time spent up to now is 75.2 secs Computing kpt #: 446 total cpu time spent up to now is 75.4 secs Computing kpt #: 447 total cpu time spent up to now is 75.5 secs Computing kpt #: 448 total cpu time spent up to now is 75.6 secs Computing kpt #: 449 total cpu time spent up to now is 75.7 secs Computing kpt #: 450 total cpu time spent up to now is 75.8 secs Computing kpt #: 451 total cpu time spent up to now is 75.9 secs Computing kpt #: 452 total cpu time spent up to now is 76.1 secs Computing kpt #: 453 total cpu time spent up to now is 76.2 secs Computing kpt #: 454 total cpu time spent up to now is 76.3 secs Computing kpt #: 455 total cpu time spent up to now is 76.5 secs Computing kpt #: 456 total cpu time spent up to now is 76.7 secs Computing kpt #: 457 total cpu time spent up to now is 76.9 secs Computing kpt #: 458 total cpu time spent up to now is 77.1 secs Computing kpt #: 459 total cpu time spent up to now is 77.3 secs Computing kpt #: 460 total cpu time spent up to now is 77.5 secs Computing kpt #: 461 total cpu time spent up to now is 77.7 secs Computing kpt #: 462 total cpu time spent up to now is 77.9 secs Computing kpt #: 463 total cpu time spent up to now is 78.1 secs Computing kpt #: 464 total cpu time spent up to now is 78.2 secs Computing kpt #: 465 total cpu time spent up to now is 78.4 secs Computing kpt #: 466 total cpu time spent up to now is 78.6 secs Computing kpt #: 467 total cpu time spent up to now is 78.7 secs Computing kpt #: 468 total cpu time spent up to now is 78.9 secs Computing kpt #: 469 total cpu time spent up to now is 79.1 secs Computing kpt #: 470 total cpu time spent up to now is 79.2 secs Computing kpt #: 471 total cpu time spent up to now is 79.4 secs Computing kpt #: 472 total cpu time spent up to now is 79.5 secs Computing kpt #: 473 total cpu time spent up to now is 79.7 secs Computing kpt #: 474 total cpu time spent up to now is 79.8 secs Computing kpt #: 475 total cpu time spent up to now is 79.9 secs Computing kpt #: 476 total cpu time spent up to now is 80.1 secs Computing kpt #: 477 total cpu time spent up to now is 80.2 secs Computing kpt #: 478 total cpu time spent up to now is 80.4 secs Computing kpt #: 479 total cpu time spent up to now is 80.5 secs ethr = 6.25E-08, avg # of iterations = 16.8 total cpu time spent up to now is 80.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1179 PWs) bands (ev): -13.1534 -13.1534 -12.8610 -12.8610 -1.5268 -1.5268 0.5170 0.5170 3.2378 3.2378 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8164 9.8164 14.7679 14.7679 16.2164 16.2164 16.2226 16.2226 k = 0.0068 0.0040-0.0000 ( 1179 PWs) bands (ev): -13.1525 -13.1525 -12.8601 -12.8601 -1.5256 -1.5256 0.5181 0.5181 3.2348 3.2348 3.2480 3.2480 3.3366 3.3366 3.3498 3.3498 9.8182 9.8182 14.7673 14.7673 16.2164 16.2164 16.2249 16.2249 k = 0.0137 0.0079-0.0000 ( 1175 PWs) bands (ev): -13.1498 -13.1498 -12.8574 -12.8574 -1.5218 -1.5218 0.5215 0.5215 3.2249 3.2249 3.2405 3.2405 3.3267 3.3267 3.3423 3.3423 9.8235 9.8235 14.7656 14.7656 16.2122 16.2122 16.2363 16.2363 k = 0.0205 0.0119-0.0000 ( 1177 PWs) bands (ev): -13.1452 -13.1452 -12.8530 -12.8530 -1.5155 -1.5155 0.5271 0.5271 3.2067 3.2067 3.2297 3.2297 3.3084 3.3084 3.3316 3.3316 9.8323 9.8323 14.7626 14.7626 16.2042 16.2042 16.2565 16.2565 k = 0.0274 0.0158-0.0000 ( 1177 PWs) bands (ev): -13.1388 -13.1388 -12.8468 -12.8468 -1.5066 -1.5066 0.5350 0.5350 3.1798 3.1798 3.2161 3.2161 3.2815 3.2815 3.3180 3.3180 9.8446 9.8446 14.7585 14.7585 16.1931 16.1931 16.2850 16.2850 k = 0.0342 0.0198-0.0000 ( 1179 PWs) bands (ev): -13.1306 -13.1306 -12.8389 -12.8389 -1.4953 -1.4953 0.5452 0.5452 3.1449 3.1449 3.1992 3.1992 3.2464 3.2464 3.3013 3.3013 9.8603 9.8603 14.7532 14.7532 16.1795 16.1795 16.3212 16.3212 k = 0.0411 0.0237-0.0000 ( 1187 PWs) bands (ev): -13.1206 -13.1206 -12.8292 -12.8292 -1.4814 -1.4814 0.5575 0.5575 3.1021 3.1021 3.1790 3.1790 3.2036 3.2036 3.2813 3.2813 9.8793 9.8793 14.7465 14.7465 16.1636 16.1636 16.3150 16.3150 k = 0.0479 0.0277-0.0000 ( 1187 PWs) bands (ev): -13.1087 -13.1087 -12.8177 -12.8177 -1.4650 -1.4650 0.5721 0.5721 3.0520 3.0520 3.1532 3.1532 3.1559 3.1559 3.2581 3.2581 9.9016 9.9016 14.7385 14.7385 16.1458 16.1458 16.3077 16.3077 k = 0.0548 0.0316-0.0000 ( 1187 PWs) bands (ev): -13.0951 -13.0951 -12.8044 -12.8044 -1.4461 -1.4461 0.5890 0.5890 2.9946 2.9946 3.0960 3.0960 3.1290 3.1290 3.2316 3.2316 9.9272 9.9272 14.7290 14.7290 16.1263 16.1263 16.2996 16.2996 k = 0.0616 0.0356-0.0000 ( 1187 PWs) bands (ev): -13.0796 -13.0796 -12.7894 -12.7894 -1.4247 -1.4247 0.6081 0.6081 2.9303 2.9303 3.0317 3.0317 3.0992 3.0992 3.2020 3.2020 9.9558 9.9558 14.7180 14.7180 16.1052 16.1052 16.2908 16.2908 k = 0.0685 0.0395-0.0000 ( 1187 PWs) bands (ev): -13.0623 -13.0623 -12.7727 -12.7727 -1.4007 -1.4007 0.6294 0.6294 2.8592 2.8592 2.9607 2.9607 3.0663 3.0663 3.1693 3.1693 9.9874 9.9874 14.7053 14.7053 16.0827 16.0827 16.2813 16.2813 k = 0.0753 0.0435-0.0000 ( 1187 PWs) bands (ev): -13.0433 -13.0433 -12.7542 -12.7542 -1.3743 -1.3743 0.6529 0.6529 2.7816 2.7816 2.8832 2.8832 3.0306 3.0306 3.1339 3.1339 10.0219 10.0219 14.6909 14.6909 16.0588 16.0588 16.2712 16.2712 k = 0.0822 0.0475-0.0000 ( 1191 PWs) bands (ev): -13.0224 -13.0224 -12.7340 -12.7340 -1.3454 -1.3454 0.6787 0.6787 2.6977 2.6977 2.7996 2.7996 2.9921 2.9921 3.0956 3.0956 10.0593 10.0593 14.6746 14.6746 16.0336 16.0336 16.2606 16.2606 k = 0.0890 0.0514-0.0000 ( 1191 PWs) bands (ev): -12.9998 -12.9998 -12.7121 -12.7121 -1.3140 -1.3140 0.7066 0.7066 2.6081 2.6081 2.7101 2.7101 2.9510 2.9510 3.0548 3.0548 10.0993 10.0993 14.6563 14.6563 16.0073 16.0073 16.2496 16.2496 k = 0.0959 0.0554-0.0000 ( 1191 PWs) bands (ev): -12.9753 -12.9753 -12.6884 -12.6884 -1.2801 -1.2801 0.7367 0.7367 2.5127 2.5127 2.6151 2.6151 2.9074 2.9074 3.0116 3.0116 10.1420 10.1420 14.6358 14.6358 15.9799 15.9799 16.2382 16.2382 k = 0.1027 0.0593-0.0000 ( 1193 PWs) bands (ev): -12.9492 -12.9492 -12.6631 -12.6631 -1.2438 -1.2438 0.7690 0.7690 2.4120 2.4120 2.5148 2.5148 2.8616 2.8616 2.9661 2.9661 10.1873 10.1873 14.6128 14.6128 15.9514 15.9514 16.2265 16.2265 k = 0.1096 0.0633-0.0000 ( 1193 PWs) bands (ev): -12.9212 -12.9212 -12.6360 -12.6360 -1.2050 -1.2050 0.8034 0.8034 2.3063 2.3063 2.4095 2.4095 2.8137 2.8137 2.9185 2.9185 10.2349 10.2349 14.5874 14.5874 15.9220 15.9220 16.2146 16.2146 k = 0.1164 0.0672-0.0000 ( 1193 PWs) bands (ev): -12.8916 -12.8916 -12.6073 -12.6073 -1.1637 -1.1637 0.8399 0.8399 2.1958 2.1958 2.2995 2.2995 2.7639 2.7639 2.8689 2.8689 10.2850 10.2850 14.5594 14.5594 15.8916 15.8916 16.2024 16.2024 k = 0.1233 0.0712-0.0000 ( 1193 PWs) bands (ev): -12.8602 -12.8602 -12.5768 -12.5768 -1.1200 -1.1200 0.8786 0.8786 2.0809 2.0809 2.1852 2.1852 2.7123 2.7123 2.8176 2.8176 10.3373 10.3373 14.5285 14.5285 15.8605 15.8605 16.1901 16.1901 k = 0.1301 0.0751-0.0000 ( 1193 PWs) bands (ev): -12.8270 -12.8270 -12.5448 -12.5448 -1.0739 -1.0739 0.9194 0.9194 1.9617 1.9617 2.0667 2.0667 2.6590 2.6590 2.7647 2.7647 10.3918 10.3918 14.4945 14.4945 15.8287 15.8287 16.1777 16.1777 k = 0.1370 0.0791-0.0000 ( 1193 PWs) bands (ev): -12.7922 -12.7922 -12.5110 -12.5110 -1.0253 -1.0253 0.9622 0.9622 1.8387 1.8387 1.9444 1.9444 2.6044 2.6044 2.7103 2.7103 10.4486 10.4486 14.4573 14.4573 15.7962 15.7962 16.1652 16.1652 k = 0.1438 0.0830-0.0000 ( 1195 PWs) bands (ev): -12.7557 -12.7557 -12.4757 -12.4757 -0.9744 -0.9744 1.0071 1.0071 1.7121 1.7121 1.8186 1.8186 2.5484 2.5484 2.6547 2.6547 10.5074 10.5074 14.4166 14.4166 15.7632 15.7632 16.1527 16.1527 k = 0.1507 0.0870-0.0000 ( 1199 PWs) bands (ev): -12.7175 -12.7175 -12.4387 -12.4387 -0.9210 -0.9210 1.0540 1.0540 1.5820 1.5820 1.6893 1.6893 2.4913 2.4913 2.5979 2.5979 10.5682 10.5682 14.3723 14.3723 15.7297 15.7297 16.1402 16.1402 k = 0.1575 0.0910-0.0000 ( 1199 PWs) bands (ev): -12.6776 -12.6776 -12.4002 -12.4002 -0.8653 -0.8653 1.1029 1.1029 1.4490 1.4490 1.5572 1.5572 2.4332 2.4332 2.5402 2.5402 10.6311 10.6311 14.3242 14.3242 15.6958 15.6958 16.0861 16.0861 k = 0.1644 0.0949-0.0000 ( 1199 PWs) bands (ev): -12.6361 -12.6361 -12.3600 -12.3600 -0.8072 -0.8072 1.1538 1.1538 1.3133 1.3133 1.4224 1.4224 2.3743 2.3743 2.4816 2.4816 10.6959 10.6959 14.2722 14.2722 15.6615 15.6615 15.9556 15.9556 k = 0.1712 0.0989-0.0000 ( 1203 PWs) bands (ev): -12.5930 -12.5930 -12.3183 -12.3183 -0.7468 -0.7468 1.1746 1.1746 1.2068 1.2068 1.2851 1.2851 2.3148 2.3148 2.4223 2.4223 10.7625 10.7625 14.2159 14.2159 15.6270 15.6270 15.8214 15.8214 k = 0.1781 0.1028-0.0000 ( 1203 PWs) bands (ev): -12.5483 -12.5483 -12.2751 -12.2751 -0.6841 -0.6841 1.0341 1.0341 1.1453 1.1453 1.2616 1.2616 2.2547 2.2547 2.3625 2.3625 10.8311 10.8311 14.1553 14.1553 15.5924 15.5924 15.6841 15.6841 k = 0.1849 0.1068-0.0000 ( 1203 PWs) bands (ev): -12.5021 -12.5021 -12.2303 -12.2303 -0.6191 -0.6191 0.8914 0.8914 1.0037 1.0037 1.3182 1.3182 2.1942 2.1942 2.3023 2.3023 10.9014 10.9014 14.0902 14.0902 15.5437 15.5437 15.5576 15.5576 k = 0.1918 0.1107-0.0000 ( 1199 PWs) bands (ev): -12.4542 -12.4542 -12.1841 -12.1841 -0.5517 -0.5517 0.7468 0.7468 0.8604 0.8604 1.3768 1.3768 2.1335 2.1335 2.2419 2.2419 10.9736 10.9736 14.0205 14.0205 15.4006 15.4006 15.5228 15.5228 k = 0.1986 0.1147-0.0000 ( 1203 PWs) bands (ev): -12.4048 -12.4048 -12.1364 -12.1364 -0.4822 -0.4822 0.6006 0.6006 0.7154 0.7154 1.4371 1.4371 2.0726 2.0726 2.1813 2.1813 11.0474 11.0474 13.9458 13.9458 15.2550 15.2550 15.4880 15.4880 k = 0.2055 0.1186-0.0000 ( 1205 PWs) bands (ev): -12.3540 -12.3540 -12.0873 -12.0873 -0.4104 -0.4104 0.4530 0.4530 0.5691 0.5691 1.4990 1.4990 2.0117 2.0117 2.1207 2.1207 11.1229 11.1229 13.8663 13.8663 15.1071 15.1071 15.4534 15.4534 k = 0.2123 0.1226-0.0000 ( 1205 PWs) bands (ev): -12.3017 -12.3017 -12.0368 -12.0368 -0.3364 -0.3364 0.3043 0.3043 0.4216 0.4216 1.5628 1.5628 1.9510 1.9510 2.0602 2.0602 11.2001 11.2001 13.7818 13.7818 14.9575 14.9575 15.4188 15.4188 k = 0.2192 0.1265-0.0000 ( 1205 PWs) bands (ev): -12.2480 -12.2480 -11.9850 -11.9850 -0.2603 -0.2603 0.1546 0.1546 0.2733 0.2733 1.6282 1.6282 1.8904 1.8904 1.9999 1.9999 11.2788 11.2788 13.6921 13.6921 14.8064 14.8064 15.3844 15.3844 k = 0.2260 0.1305-0.0000 ( 1203 PWs) bands (ev): -12.1928 -12.1928 -11.9318 -11.9318 -0.1821 -0.1821 0.0041 0.0041 0.1242 0.1242 1.6952 1.6952 1.8303 1.8303 1.9400 1.9400 11.3591 11.3591 13.5971 13.5971 14.6542 14.6542 15.3503 15.3503 k = 0.2329 0.1345-0.0000 ( 1203 PWs) bands (ev): -12.1364 -12.1364 -11.8773 -11.8773 -0.1470 -0.1470 -0.1016 -0.1016 -0.0254 -0.0254 1.7629 1.7629 1.7712 1.7712 1.8806 1.8806 11.4409 11.4409 13.4969 13.4969 14.5011 14.5011 15.3165 15.3165 k = 0.2397 0.1384-0.0000 ( 1199 PWs) bands (ev): -12.0786 -12.0786 -11.8216 -11.8216 -0.2984 -0.2984 -0.1754 -0.1754 -0.0191 -0.0191 1.7111 1.7111 1.8207 1.8207 1.8347 1.8347 11.5241 11.5241 13.3915 13.3915 14.3477 14.3477 15.2830 15.2830 k = 0.2466 0.1424-0.0000 ( 1203 PWs) bands (ev): -12.0195 -12.0195 -11.7648 -11.7648 -0.4502 -0.4502 -0.3256 -0.3256 0.0654 0.0654 1.6525 1.6525 1.7630 1.7630 1.9054 1.9054 11.6086 11.6086 13.2807 13.2807 14.1942 14.1942 15.2498 15.2498 k = 0.2534 0.1463-0.0000 ( 1205 PWs) bands (ev): -11.9593 -11.9593 -11.7068 -11.7068 -0.6018 -0.6018 -0.4757 -0.4757 0.1518 0.1518 1.5946 1.5946 1.7053 1.7053 1.9781 1.9781 11.6944 11.6944 13.1646 13.1646 14.0410 14.0410 15.2171 15.2171 k = 0.2603 0.1503-0.0000 ( 1209 PWs) bands (ev): -11.8979 -11.8979 -11.6477 -11.6477 -0.7533 -0.7533 -0.6257 -0.6257 0.2402 0.2402 1.5374 1.5374 1.6484 1.6484 2.0521 2.0521 11.7815 11.7815 13.0433 13.0433 13.8883 13.8883 15.1848 15.1848 k = 0.2671 0.1542-0.0000 ( 1211 PWs) bands (ev): -11.8353 -11.8353 -11.5875 -11.5875 -0.9045 -0.9045 -0.7753 -0.7753 0.3305 0.3305 1.4810 1.4810 1.5923 1.5923 2.1272 2.1272 11.8697 11.8697 12.9170 12.9170 13.7366 13.7366 15.1529 15.1529 k = 0.2740 0.1582-0.0000 ( 1211 PWs) bands (ev): -11.7718 -11.7718 -11.5265 -11.5265 -1.0551 -1.0551 -0.9243 -0.9243 0.4226 0.4226 1.4257 1.4257 1.5372 1.5372 2.2035 2.2035 11.9589 11.9589 12.7857 12.7857 13.5861 13.5861 15.1215 15.1215 k = 0.2808 0.1621-0.0000 ( 1211 PWs) bands (ev): -11.7072 -11.7072 -11.4645 -11.4645 -1.2050 -1.2050 -1.0726 -1.0726 0.5164 0.5164 1.3713 1.3713 1.4831 1.4831 2.2806 2.2806 12.0491 12.0491 12.6500 12.6500 13.4369 13.4369 15.0907 15.0907 k = 0.2877 0.1661-0.0000 ( 1209 PWs) bands (ev): -11.6418 -11.6418 -11.4017 -11.4017 -1.3540 -1.3540 -1.2200 -1.2200 0.6120 0.6120 1.3181 1.3181 1.4301 1.4301 2.3587 2.3587 12.1401 12.1401 12.5100 12.5100 13.2892 13.2892 15.0605 15.0605 k = 0.2945 0.1700-0.0000 ( 1205 PWs) bands (ev): -11.5755 -11.5755 -11.3382 -11.3382 -1.5019 -1.5019 -1.3663 -1.3663 0.7092 0.7092 1.2660 1.2660 1.3782 1.3782 2.4374 2.4374 12.2318 12.2318 12.3664 12.3664 13.1430 13.1430 15.0308 15.0308 k = 0.3014 0.1740-0.0000 ( 1209 PWs) bands (ev): -11.5085 -11.5085 -11.2741 -11.2741 -1.6486 -1.6486 -1.5115 -1.5115 0.8080 0.8080 1.2152 1.2152 1.3275 1.3275 2.5168 2.5168 12.2194 12.2194 12.3240 12.3240 12.9983 12.9983 15.0016 15.0016 k = 0.3082 0.1780-0.0000 ( 1215 PWs) bands (ev): -11.4408 -11.4408 -11.2094 -11.2094 -1.7939 -1.7939 -1.6553 -1.6553 0.9081 0.9081 1.1655 1.1655 1.2781 1.2781 2.5965 2.5965 12.0697 12.0697 12.4166 12.4166 12.8551 12.8551 14.9731 14.9731 k = 0.3151 0.1819-0.0000 ( 1215 PWs) bands (ev): -11.3726 -11.3726 -11.1443 -11.1443 -1.9376 -1.9376 -1.7973 -1.7973 1.0097 1.0097 1.1173 1.1173 1.2299 1.2299 2.6766 2.6766 11.9180 11.9180 12.5095 12.5095 12.7135 12.7135 14.9451 14.9451 k = 0.3219 0.1859-0.0000 ( 1215 PWs) bands (ev): -11.3039 -11.3039 -11.0788 -11.0788 -2.0795 -2.0795 -1.9376 -1.9376 1.0701 1.0701 1.1127 1.1127 1.1832 1.1832 2.7567 2.7567 11.7647 11.7647 12.5734 12.5734 12.6024 12.6024 14.9177 14.9177 k = 0.3288 0.1898-0.0000 ( 1213 PWs) bands (ev): -11.2349 -11.2349 -11.0132 -11.0132 -2.2193 -2.2193 -2.0760 -2.0760 1.0247 1.0247 1.1378 1.1378 1.2167 1.2167 2.8367 2.8367 11.6106 11.6106 12.4348 12.4348 12.6951 12.6951 14.8910 14.8910 k = 0.3356 0.1938-0.0000 ( 1213 PWs) bands (ev): -11.1657 -11.1657 -10.9474 -10.9474 -2.3569 -2.3569 -2.2121 -2.2121 0.9807 0.9807 1.0939 1.0939 1.3217 1.3217 2.9164 2.9164 11.4561 11.4561 12.2978 12.2978 12.7875 12.7875 14.8648 14.8648 k = 0.3425 0.1977-0.0000 ( 1212 PWs) bands (ev): -11.0964 -11.0964 -10.8818 -10.8818 -2.4922 -2.4922 -2.3459 -2.3459 0.9382 0.9382 1.0515 1.0515 1.4277 1.4277 2.9956 2.9956 11.3018 11.3018 12.1624 12.1624 12.8792 12.8792 14.8393 14.8393 k = 0.3493 0.2017-0.0000 ( 1212 PWs) bands (ev): -11.0273 -11.0273 -10.8163 -10.8163 -2.6248 -2.6248 -2.4771 -2.4771 0.8972 0.8972 1.0106 1.0106 1.5344 1.5344 3.0739 3.0739 11.1484 11.1484 12.0287 12.0287 12.9701 12.9701 14.8143 14.8143 k = 0.3562 0.2056-0.0000 ( 1212 PWs) bands (ev): -10.9584 -10.9584 -10.7513 -10.7513 -2.7546 -2.7546 -2.6055 -2.6055 0.8578 0.8578 0.9714 0.9714 1.6418 1.6418 3.1512 3.1512 10.9963 10.9963 11.8969 11.8969 13.0598 13.0598 14.7899 14.7899 k = 0.3630 0.2096-0.0000 ( 1212 PWs) bands (ev): -10.8899 -10.8899 -10.6868 -10.6868 -2.8812 -2.8812 -2.7309 -2.7309 0.8200 0.8200 0.9337 0.9337 1.7495 1.7495 3.2271 3.2271 10.8461 10.8461 11.7671 11.7671 13.1480 13.1480 14.7660 14.7660 k = 0.3699 0.2135-0.0000 ( 1216 PWs) bands (ev): -10.8220 -10.8220 -10.6231 -10.6231 -3.0046 -3.0046 -2.8531 -2.8531 0.7839 0.7839 0.8977 0.8977 1.8575 1.8575 3.3013 3.3013 10.6985 10.6985 11.6396 11.6396 13.2346 13.2346 14.7427 14.7427 k = 0.3767 0.2175-0.0000 ( 1212 PWs) bands (ev): -10.7550 -10.7550 -10.5603 -10.5603 -3.1244 -3.1244 -2.9717 -2.9717 0.7494 0.7494 0.8633 0.8633 1.9655 1.9655 3.3735 3.3735 10.5538 10.5538 11.5146 11.5146 13.3191 13.3191 14.7199 14.7199 k = 0.3836 0.2214-0.0000 ( 1212 PWs) bands (ev): -10.6890 -10.6890 -10.4987 -10.4987 -3.2403 -3.2403 -3.0866 -3.0866 0.7167 0.7167 0.8307 0.8307 2.0732 2.0732 3.4433 3.4433 10.4126 10.4126 11.3923 11.3923 13.4013 13.4013 14.6975 14.6975 k = 0.3904 0.2254-0.0000 ( 1212 PWs) bands (ev): -10.6243 -10.6243 -10.4386 -10.4386 -3.3520 -3.3520 -3.1974 -3.1974 0.6857 0.6857 0.7998 0.7998 2.1804 2.1804 3.5102 3.5102 10.2756 10.2756 11.2732 11.2732 13.4808 13.4808 14.6756 14.6756 k = 0.3973 0.2294-0.0000 ( 1214 PWs) bands (ev): -10.5611 -10.5611 -10.3801 -10.3801 -3.4594 -3.4594 -3.3038 -3.3038 0.6564 0.6564 0.7706 0.7706 2.2867 2.2867 3.5739 3.5739 10.1432 10.1432 11.1576 11.1576 13.5575 13.5575 14.6541 14.6541 k = 0.4041 0.2333-0.0000 ( 1214 PWs) bands (ev): -10.4997 -10.4997 -10.3235 -10.3235 -3.5620 -3.5620 -3.4056 -3.4056 0.6289 0.6289 0.7432 0.7432 2.3918 2.3918 3.6340 3.6340 10.0160 10.0160 11.0458 11.0458 13.6311 13.6311 14.6329 14.6329 k = 0.4110 0.2373-0.0000 ( 1214 PWs) bands (ev): -10.4405 -10.4405 -10.2692 -10.2692 -3.6596 -3.6596 -3.5025 -3.5025 0.6033 0.6033 0.7176 0.7176 2.4954 2.4954 3.6901 3.6901 9.8945 9.8945 10.9383 10.9383 13.7014 13.7014 14.6120 14.6120 k = 0.4178 0.2412-0.0000 ( 1222 PWs) bands (ev): -10.3836 -10.3836 -10.2173 -10.2173 -3.7518 -3.7518 -3.5941 -3.5941 0.5794 0.5794 0.6938 0.6938 2.5969 2.5969 3.7415 3.7415 9.7794 9.7794 10.8355 10.8355 13.7682 13.7682 14.5913 14.5913 k = 0.4247 0.2452-0.0000 ( 1218 PWs) bands (ev): -10.3295 -10.3295 -10.1682 -10.1682 -3.8383 -3.8383 -3.6801 -3.6801 0.5574 0.5574 0.6719 0.6719 2.6959 2.6959 3.7882 3.7882 9.6712 9.6712 10.7379 10.7379 13.8313 13.8313 14.5707 14.5707 k = 0.4315 0.2491-0.0000 ( 1218 PWs) bands (ev): -10.2784 -10.2784 -10.1222 -10.1222 -3.9188 -3.9188 -3.7601 -3.7601 0.5373 0.5373 0.6518 0.6518 2.7918 2.7918 3.8295 3.8295 9.5704 9.5704 10.6462 10.6462 13.8908 13.8908 14.5503 14.5503 k = 0.4384 0.2531-0.0000 ( 1218 PWs) bands (ev): -10.2307 -10.2307 -10.0795 -10.0795 -3.9929 -3.9929 -3.8339 -3.8339 0.5190 0.5190 0.6336 0.6336 2.8839 2.8839 3.8652 3.8652 9.4775 9.4775 10.5607 10.5607 13.9466 13.9466 14.5298 14.5298 k = 0.4452 0.2570-0.0000 ( 1218 PWs) bands (ev): -10.1868 -10.1868 -10.0404 -10.0404 -4.0603 -4.0603 -3.9010 -3.9010 0.5027 0.5027 0.6173 0.6173 2.9715 2.9715 3.8952 3.8952 9.3931 9.3931 10.4821 10.4821 13.9987 13.9987 14.5092 14.5092 k = 0.4521 0.2610-0.0000 ( 1218 PWs) bands (ev): -10.1470 -10.1470 -10.0052 -10.0052 -4.1207 -4.1207 -3.9612 -3.9612 0.4882 0.4882 0.6029 0.6029 3.0538 3.0538 3.9194 3.9194 9.3176 9.3176 10.4110 10.4110 14.0472 14.0472 14.4883 14.4883 k = 0.4589 0.2649-0.0000 ( 1220 PWs) bands (ev): -10.1116 -10.1116 -9.9742 -9.9742 -4.1737 -4.1737 -4.0141 -4.0141 0.4756 0.4756 0.5903 0.5903 3.1296 3.1296 3.9378 3.9378 9.2514 9.2514 10.3479 10.3479 14.0921 14.0921 14.4673 14.4673 k = 0.4658 0.2689-0.0000 ( 1216 PWs) bands (ev): -10.0810 -10.0810 -9.9476 -9.9476 -4.2191 -4.2191 -4.0594 -4.0594 0.4650 0.4650 0.5797 0.5797 3.1979 3.1979 3.9510 3.9510 9.1948 9.1948 10.2934 10.2934 14.1336 14.1336 14.4458 14.4458 k = 0.4726 0.2729-0.0000 ( 1214 PWs) bands (ev): -10.0554 -10.0554 -9.9255 -9.9255 -4.2566 -4.2566 -4.0969 -4.0969 0.4563 0.4563 0.5710 0.5710 3.2571 3.2571 3.9594 3.9594 9.1482 9.1482 10.2479 10.2479 14.1717 14.1717 14.4241 14.4241 k = 0.4795 0.2768-0.0000 ( 1218 PWs) bands (ev): -10.0353 -10.0353 -9.9082 -9.9082 -4.2860 -4.2860 -4.1264 -4.1264 0.4494 0.4494 0.5642 0.5642 3.3058 3.3058 3.9641 3.9641 9.1116 9.1116 10.2121 10.2121 14.2062 14.2062 14.4023 14.4023 k = 0.4863 0.2808-0.0000 ( 1218 PWs) bands (ev): -10.0207 -10.0207 -9.8957 -9.8957 -4.3072 -4.3072 -4.1475 -4.1475 0.4446 0.4446 0.5594 0.5594 3.3423 3.3423 3.9661 3.9661 9.0855 9.0855 10.1861 10.1861 14.2364 14.2364 14.3811 14.3811 k = 0.4932 0.2847-0.0000 ( 1218 PWs) bands (ev): -10.0119 -10.0119 -9.8882 -9.8882 -4.3200 -4.3200 -4.1603 -4.1603 0.4417 0.4417 0.5565 0.5565 3.3649 3.3649 3.9667 3.9667 9.0697 9.0697 10.1705 10.1705 14.2598 14.2598 14.3631 14.3631 k = 0.5000 0.2887-0.0000 ( 1218 PWs) bands (ev): -10.0089 -10.0089 -9.8857 -9.8857 -4.3242 -4.3242 -4.1645 -4.1645 0.4407 0.4407 0.5555 0.5555 3.3726 3.3726 3.9667 3.9667 9.0644 9.0644 10.1652 10.1652 14.2697 14.2697 14.3550 14.3550 k = 0.5000 0.2887-0.0000 ( 1218 PWs) bands (ev): -10.0089 -10.0089 -9.8857 -9.8857 -4.3242 -4.3242 -4.1645 -4.1645 0.4407 0.4407 0.5555 0.5555 3.3726 3.3726 3.9667 3.9667 9.0644 9.0644 10.1652 10.1652 14.2697 14.2697 14.3550 14.3550 k = 0.4960 0.2955-0.0000 ( 1219 PWs) bands (ev): -10.0083 -10.0083 -9.8851 -9.8851 -4.3235 -4.3235 -4.1638 -4.1638 0.4369 0.4370 0.5517 0.5518 3.3736 3.3736 3.9676 3.9676 9.0648 9.0648 10.1650 10.1650 14.2746 14.2747 14.3602 14.3603 k = 0.4921 0.3024-0.0000 ( 1219 PWs) bands (ev): -10.0065 -10.0065 -9.8833 -9.8833 -4.3213 -4.3212 -4.1617 -4.1616 0.4256 0.4257 0.5405 0.5406 3.3765 3.3765 3.9701 3.9701 9.0660 9.0660 10.1642 10.1642 14.2897 14.2899 14.3757 14.3758 k = 0.4881 0.3093-0.0000 ( 1215 PWs) bands (ev): -10.0035 -10.0034 -9.8803 -9.8803 -4.3176 -4.3175 -4.1581 -4.1580 0.4068 0.4070 0.5220 0.5222 3.3813 3.3813 3.9742 3.9742 9.0680 9.0680 10.1629 10.1629 14.3148 14.3150 14.4015 14.4017 k = 0.4841 0.3162-0.0000 ( 1215 PWs) bands (ev): -9.9992 -9.9991 -9.8762 -9.8761 -4.3124 -4.3123 -4.1531 -4.1530 0.3807 0.3810 0.4961 0.4964 3.3881 3.3881 3.9800 3.9800 9.0707 9.0707 10.1611 10.1611 14.3496 14.3499 14.4374 14.4377 k = 0.4802 0.3230-0.0000 ( 1219 PWs) bands (ev): -9.9937 -9.9936 -9.8708 -9.8707 -4.3058 -4.3057 -4.1466 -4.1465 0.3474 0.3478 0.4632 0.4635 3.3967 3.3967 3.9874 3.9874 9.0741 9.0741 10.1587 10.1587 14.3939 14.3944 14.4833 14.4836 k = 0.4762 0.3299-0.0000 ( 1219 PWs) bands (ev): -9.9871 -9.9870 -9.8643 -9.8642 -4.2977 -4.2976 -4.1387 -4.1386 0.3072 0.3076 0.4234 0.4238 3.4073 3.4073 3.9964 3.9964 9.0783 9.0783 10.1557 10.1557 14.4475 14.4481 14.5387 14.5391 k = 0.4722 0.3368-0.0000 ( 1221 PWs) bands (ev): -9.9793 -9.9791 -9.8567 -9.8565 -4.2881 -4.2880 -4.1294 -4.1292 0.2601 0.2606 0.3769 0.3773 3.4197 3.4197 4.0070 4.0070 9.0832 9.0832 10.1520 10.1520 14.5100 14.5107 14.6036 14.6040 k = 0.4683 0.3437-0.0000 ( 1221 PWs) bands (ev): -9.9703 -9.9701 -9.8479 -9.8477 -4.2770 -4.2769 -4.1186 -4.1185 0.2067 0.2073 0.3241 0.3246 3.4340 3.4340 4.0192 4.0192 9.0887 9.0887 10.1476 10.1476 14.5810 14.5818 14.6774 14.6779 k = 0.4643 0.3505-0.0000 ( 1225 PWs) bands (ev): -9.9602 -9.9600 -9.8380 -9.8378 -4.2645 -4.2643 -4.1064 -4.1063 0.1471 0.1477 0.2651 0.2657 3.4501 3.4501 4.0329 4.0329 9.0948 9.0948 10.1425 10.1425 14.6600 14.6609 14.7597 14.7604 k = 0.4603 0.3574-0.0000 ( 1221 PWs) bands (ev): -9.9490 -9.9488 -9.8270 -9.8269 -4.2505 -4.2503 -4.0928 -4.0926 0.0818 0.0825 0.2005 0.2012 3.4681 3.4681 4.0480 4.0480 9.1015 9.1015 10.1365 10.1365 14.7465 14.7475 14.8502 14.8509 k = 0.4563 0.3643-0.0000 ( 1225 PWs) bands (ev): -9.9367 -9.9365 -9.8151 -9.8149 -4.2352 -4.2350 -4.0779 -4.0776 0.0109 0.0117 0.1305 0.1312 3.4878 3.4878 4.0646 4.0646 9.1086 9.1086 10.1296 10.1296 14.8398 14.8410 14.9482 14.9490 k = 0.4524 0.3712-0.0000 ( 1219 PWs) bands (ev): -9.9234 -9.9232 -9.8020 -9.8018 -4.2183 -4.2180 -4.0614 -4.0612 -0.0650 -0.0642 0.0554 0.0562 3.5093 3.5093 4.0827 4.0827 9.1163 9.1163 10.1217 10.1217 14.9396 14.9408 15.0533 15.0542 k = 0.4484 0.3780-0.0000 ( 1219 PWs) bands (ev): -9.9091 -9.9088 -9.7881 -9.7878 -4.2000 -4.1997 -4.0436 -4.0433 -0.1456 -0.1447 -0.0244 -0.0235 3.5325 3.5325 4.1020 4.1020 9.1243 9.1243 10.1127 10.1127 15.0449 15.0463 15.1647 15.1657 k = 0.4444 0.3849-0.0000 ( 1219 PWs) bands (ev): -9.8938 -9.8935 -9.7732 -9.7729 -4.1802 -4.1799 -4.0244 -4.0241 -0.2306 -0.2297 -0.1085 -0.1076 3.5574 3.5574 4.1227 4.1227 9.1326 9.1326 10.1026 10.1026 15.1552 15.1568 15.2819 15.2830 k = 0.4405 0.3918-0.0000 ( 1219 PWs) bands (ev): -9.8776 -9.8773 -9.7574 -9.7571 -4.1591 -4.1587 -4.0039 -4.0035 -0.3195 -0.3185 -0.1964 -0.1955 3.5839 3.5839 4.1446 4.1446 9.1412 9.1412 10.0913 10.0913 15.2697 15.2714 15.4041 15.4053 k = 0.4365 0.3986-0.0000 ( 1217 PWs) bands (ev): -9.8605 -9.8602 -9.7407 -9.7404 -4.1365 -4.1361 -3.9819 -3.9815 -0.4119 -0.4108 -0.2880 -0.2869 3.6121 3.6121 4.1675 4.1675 9.1499 9.1499 10.0787 10.0787 15.3876 15.3896 15.5307 15.5320 k = 0.4325 0.4055-0.0000 ( 1217 PWs) bands (ev): -9.8426 -9.8423 -9.7233 -9.7230 -4.1125 -4.1121 -3.9586 -3.9581 -0.5075 -0.5063 -0.3826 -0.3815 3.6417 3.6417 4.1916 4.1916 9.1587 9.1587 10.0647 10.0647 15.5082 15.5103 15.6606 15.6621 k = 0.4286 0.4124-0.0000 ( 1221 PWs) bands (ev): -9.8240 -9.8237 -9.7052 -9.7049 -4.0871 -4.0867 -3.9340 -3.9335 -0.6058 -0.6046 -0.4799 -0.4787 3.6728 3.6728 4.2165 4.2165 9.1674 9.1674 10.0492 10.0492 15.6305 15.6329 15.7932 15.7948 k = 0.4246 0.4193-0.0000 ( 1221 PWs) bands (ev): -9.8047 -9.8043 -9.6864 -9.6861 -4.0604 -4.0599 -3.9080 -3.9075 -0.7064 -0.7051 -0.5795 -0.5782 3.7053 3.7053 4.2423 4.2423 9.1760 9.1760 10.0323 10.0323 15.7538 15.7564 15.9275 15.9292 k = 0.4206 0.4261-0.0000 ( 1221 PWs) bands (ev): -9.7848 -9.7844 -9.6671 -9.6667 -4.0323 -4.0318 -3.8808 -3.8802 -0.8089 -0.8075 -0.6811 -0.6797 3.7391 3.7391 4.2687 4.2687 9.1845 9.1845 10.0138 10.0138 15.8771 15.8799 16.0625 16.0644 k = 0.4167 0.4330-0.0000 ( 1223 PWs) bands (ev): -9.7643 -9.7639 -9.6473 -9.6469 -4.0029 -4.0023 -3.8523 -3.8516 -0.9129 -0.9114 -0.7842 -0.7828 3.7741 3.7741 4.2957 4.2957 9.1925 9.1925 9.9937 9.9937 15.9995 16.0026 16.1975 16.1996 k = 0.4127 0.4399-0.0000 ( 1227 PWs) bands (ev): -9.7433 -9.7430 -9.6270 -9.6266 -3.9722 -3.9715 -3.8226 -3.8218 -1.0181 -1.0165 -0.8885 -0.8869 3.8103 3.8103 4.3233 4.3233 9.2002 9.2002 9.9720 9.9720 16.1202 16.1235 16.3314 16.3336 k = 0.4087 0.4468-0.0000 ( 1227 PWs) bands (ev): -9.7220 -9.7216 -9.6064 -9.6060 -3.9402 -3.9395 -3.7917 -3.7908 -1.1239 -1.1222 -0.9935 -0.9919 3.8476 3.8476 4.3511 4.3511 9.2073 9.2073 9.9489 9.9489 16.2384 16.2419 16.4633 16.4657 k = 0.4048 0.4536-0.0000 ( 1231 PWs) bands (ev): -9.7005 -9.7001 -9.5855 -9.5851 -3.9070 -3.9062 -3.7596 -3.7586 -1.2301 -1.2282 -1.0990 -1.0972 3.8858 3.8858 4.3790 4.3790 9.2138 9.2138 9.9242 9.9242 16.3531 16.3569 16.5923 16.5949 k = 0.4008 0.4605-0.0000 ( 1235 PWs) bands (ev): -9.6787 -9.6783 -9.5646 -9.5641 -3.8727 -3.8717 -3.7264 -3.7254 -1.3361 -1.3342 -1.2045 -1.2026 3.9249 3.9249 4.4069 4.4069 9.2195 9.2195 9.8982 9.8982 16.4638 16.4678 16.7175 16.7203 k = 0.3968 0.4674-0.0000 ( 1235 PWs) bands (ev): -9.6569 -9.6565 -9.5436 -9.5431 -3.8371 -3.8361 -3.6922 -3.6911 -1.4416 -1.4395 -1.3095 -1.3075 3.9646 3.9646 4.4345 4.4345 9.2244 9.2244 9.8709 9.8709 16.5700 16.5742 16.8385 16.8415 k = 0.3929 0.4743-0.0000 ( 1235 PWs) bands (ev): -9.6352 -9.6347 -9.5227 -9.5222 -3.8006 -3.7994 -3.6571 -3.6558 -1.5462 -1.5440 -1.4138 -1.4117 4.0049 4.0049 4.4616 4.4616 9.2282 9.2282 9.8426 9.8426 16.6711 16.6755 16.9544 16.9576 k = 0.3889 0.4811-0.0000 ( 1231 PWs) bands (ev): -9.6136 -9.6131 -9.5020 -9.5016 -3.7630 -3.7617 -3.6212 -3.6198 -1.6494 -1.6470 -1.5169 -1.5147 4.0456 4.0456 4.4880 4.4880 9.2310 9.2310 9.8134 9.8134 16.7670 16.7716 17.0648 17.0682 k = 0.3849 0.4880-0.0000 ( 1229 PWs) bands (ev): -9.5924 -9.5919 -9.4817 -9.4812 -3.7245 -3.7231 -3.5845 -3.5829 -1.7508 -1.7482 -1.6184 -1.6160 4.0866 4.0866 4.5135 4.5135 9.2326 9.2326 9.7838 9.7838 16.8575 16.8622 17.1693 17.1729 k = 0.3810 0.4949-0.0000 ( 1229 PWs) bands (ev): -9.5716 -9.5711 -9.4619 -9.4614 -3.6853 -3.6838 -3.5473 -3.5456 -1.8499 -1.8471 -1.7179 -1.7153 4.1276 4.1276 4.5376 4.5376 9.2329 9.2329 9.7539 9.7539 16.9426 16.9474 17.2674 17.2713 k = 0.3770 0.5017-0.0000 ( 1225 PWs) bands (ev): -9.5514 -9.5509 -9.4427 -9.4422 -3.6455 -3.6438 -3.5099 -3.5079 -1.9460 -1.9430 -1.8149 -1.8121 4.1685 4.1685 4.5604 4.5604 9.2318 9.2318 9.7242 9.7242 17.0223 17.0272 17.3589 17.3630 k = 0.3730 0.5086-0.0000 ( 1225 PWs) bands (ev): -9.5320 -9.5315 -9.4243 -9.4237 -3.6052 -3.6033 -3.4724 -3.4702 -2.0387 -2.0355 -1.9089 -1.9059 4.2089 4.2089 4.5812 4.5812 9.2293 9.2293 9.6952 9.6952 17.0970 17.1020 17.4434 17.4477 k = 0.3690 0.5155-0.0000 ( 1229 PWs) bands (ev): -9.5135 -9.5130 -9.4068 -9.4063 -3.5649 -3.5628 -3.4353 -3.4328 -2.1273 -2.1238 -1.9993 -1.9961 4.2487 4.2487 4.5999 4.5999 9.2255 9.2255 9.6674 9.6674 17.1668 17.1718 17.5204 17.5250 k = 0.3651 0.5224-0.0000 ( 1229 PWs) bands (ev): -9.4962 -9.4957 -9.3904 -9.3899 -3.5248 -3.5224 -3.3990 -3.3963 -2.2110 -2.2071 -2.0855 -2.0820 4.2875 4.2875 4.6161 4.6161 9.2203 9.2203 9.6411 9.6411 17.2319 17.2370 17.5895 17.5945 k = 0.3611 0.5292-0.0000 ( 1225 PWs) bands (ev): -9.4801 -9.4796 -9.3753 -9.3748 -3.4853 -3.4826 -3.3642 -3.3611 -2.2887 -2.2845 -2.1667 -2.1629 4.3251 4.3251 4.6297 4.6297 9.2139 9.2139 9.6169 9.6169 17.2927 17.2977 17.5730 17.5731 k = 0.3571 0.5361-0.0000 ( 1221 PWs) bands (ev): -9.4656 -9.4650 -9.3617 -9.3612 -3.4470 -3.4440 -3.3316 -3.3281 -2.3594 -2.3548 -2.2420 -2.2378 4.3610 4.3610 4.6403 4.6403 9.2065 9.2065 9.5951 9.5951 17.3490 17.3541 17.5285 17.5285 k = 0.3532 0.5430-0.0000 ( 1213 PWs) bands (ev): -9.4527 -9.4522 -9.3497 -9.3491 -3.4109 -3.4074 -3.3023 -3.2985 -2.4219 -2.4169 -2.3103 -2.3057 4.3948 4.3948 4.6477 4.6477 9.1986 9.1986 9.5762 9.5762 17.4010 17.4061 17.4909 17.4909 k = 0.3492 0.5499-0.0000 ( 1213 PWs) bands (ev): -9.4418 -9.4412 -9.3395 -9.3389 -3.3780 -3.3741 -3.2774 -3.2732 -2.4747 -2.4693 -2.3703 -2.3652 4.4256 4.4256 4.6520 4.6520 9.1906 9.1906 9.5603 9.5603 17.4482 17.4531 17.4602 17.4603 k = 0.3452 0.5567-0.0000 ( 1209 PWs) bands (ev): -9.4329 -9.4323 -9.3313 -9.3307 -3.3496 -3.3453 -3.2580 -3.2534 -2.5164 -2.5107 -2.4201 -2.4146 4.4527 4.4527 4.6533 4.6533 9.1832 9.1832 9.5478 9.5478 17.4365 17.4365 17.4900 17.4950 k = 0.3413 0.5636-0.0000 ( 1203 PWs) bands (ev): -9.4263 -9.4257 -9.3252 -9.3246 -3.3276 -3.3228 -3.2446 -3.2398 -2.5461 -2.5402 -2.4579 -2.4519 4.4748 4.4748 4.6524 4.6524 9.1769 9.1769 9.5388 9.5388 17.4197 17.4197 17.5248 17.5297 k = 0.3373 0.5705-0.0000 ( 1203 PWs) bands (ev): -9.4222 -9.4216 -9.3214 -9.3209 -3.3136 -3.3086 -3.2371 -3.2322 -2.5636 -2.5575 -2.4814 -2.4752 4.4898 4.4898 4.6505 4.6505 9.1727 9.1727 9.5332 9.5332 17.4096 17.4096 17.5496 17.5545 k = 0.3333 0.5774-0.0000 ( 1203 PWs) bands (ev): -9.4208 -9.4202 -9.3202 -9.3196 -3.3090 -3.3038 -3.2348 -3.2299 -2.5692 -2.5631 -2.4893 -2.4830 4.4953 4.4953 4.6495 4.6495 9.1711 9.1711 9.5314 9.5314 17.4063 17.4063 17.5593 17.5642 k = 0.3333 0.5774-0.0000 ( 1203 PWs) bands (ev): -9.4208 -9.4202 -9.3202 -9.3196 -3.3090 -3.3038 -3.2348 -3.2299 -2.5692 -2.5631 -2.4893 -2.4830 4.4953 4.4953 4.6495 4.6495 9.1711 9.1711 9.5314 9.5314 17.4063 17.4063 17.5593 17.5642 k = 0.3294 0.5705-0.0000 ( 1203 PWs) bands (ev): -9.4222 -9.4217 -9.3215 -9.3209 -3.3132 -3.3081 -3.2369 -3.2320 -2.5637 -2.5577 -2.4818 -2.4755 4.4893 4.4893 4.6508 4.6508 9.1729 9.1729 9.5333 9.5333 17.4096 17.4096 17.5476 17.5525 k = 0.3254 0.5636-0.0000 ( 1207 PWs) bands (ev): -9.4268 -9.4262 -9.3256 -9.3250 -3.3241 -3.3193 -3.2428 -3.2380 -2.5475 -2.5416 -2.4606 -2.4546 4.4714 4.4714 4.6543 4.6543 9.1787 9.1787 9.5391 9.5391 17.4193 17.4193 17.5111 17.5160 k = 0.3214 0.5567-0.0000 ( 1207 PWs) bands (ev): -9.4345 -9.4339 -9.3326 -9.3320 -3.3389 -3.3344 -3.2518 -3.2472 -2.5212 -2.5155 -2.4284 -2.4228 4.4429 4.4429 4.6586 4.6586 9.1890 9.1890 9.5489 9.5489 17.4354 17.4355 17.4515 17.4565 k = 0.3175 0.5499-0.0000 ( 1217 PWs) bands (ev): -9.4455 -9.4450 -9.3426 -9.3420 -3.3551 -3.3510 -3.2627 -3.2583 -2.4860 -2.4805 -2.3876 -2.3823 4.4049 4.4049 4.6619 4.6619 9.2044 9.2044 9.5629 9.5629 17.3730 17.3779 17.4578 17.4578 k = 0.3135 0.5430-0.0000 ( 1221 PWs) bands (ev): -9.4601 -9.4595 -9.3557 -9.3551 -3.3706 -3.3669 -3.2739 -3.2699 -2.4431 -2.4379 -2.3400 -2.3351 4.3588 4.3588 4.6627 4.6627 9.2250 9.2250 9.5814 9.5814 17.2797 17.2844 17.4861 17.4862 k = 0.3095 0.5361-0.0000 ( 1221 PWs) bands (ev): -9.4781 -9.4776 -9.3719 -9.3714 -3.3840 -3.3805 -3.2842 -3.2804 -2.3939 -2.3890 -2.2871 -2.2825 4.3054 4.3054 4.6603 4.6603 9.2513 9.2513 9.6044 9.6044 17.1744 17.1789 17.5203 17.5203 k = 0.3056 0.5292-0.0000 ( 1225 PWs) bands (ev): -9.4998 -9.4993 -9.3914 -9.3909 -3.3942 -3.3910 -3.2923 -3.2888 -2.3394 -2.3348 -2.2298 -2.2255 4.2453 4.2453 4.6538 4.6538 9.2833 9.2833 9.6322 9.6322 17.0594 17.0637 17.5600 17.5600 k = 0.3016 0.5224-0.0000 ( 1225 PWs) bands (ev): -9.5251 -9.5246 -9.4142 -9.4137 -3.4004 -3.3975 -3.2972 -3.2939 -2.2806 -2.2762 -2.1690 -2.1649 4.1789 4.1789 4.6430 4.6430 9.3211 9.3211 9.6650 9.6650 16.9368 16.9409 17.6051 17.6051 k = 0.2976 0.5155-0.0000 ( 1225 PWs) bands (ev): -9.5540 -9.5535 -9.4402 -9.4397 -3.4021 -3.3993 -3.2982 -3.2952 -2.2181 -2.2140 -2.1050 -2.1012 4.1068 4.1068 4.6275 4.6275 9.3647 9.3647 9.7028 9.7028 16.8078 16.8117 17.6553 17.6553 k = 0.2937 0.5086-0.0000 ( 1229 PWs) bands (ev): -9.5866 -9.5861 -9.4696 -9.4690 -3.3989 -3.3963 -3.2948 -3.2920 -2.1525 -2.1486 -2.0385 -2.0348 4.0292 4.0292 4.6072 4.6072 9.4141 9.4141 9.7458 9.7458 16.6738 16.6775 17.7102 17.7102 k = 0.2897 0.5017-0.0000 ( 1229 PWs) bands (ev): -9.6226 -9.6221 -9.5021 -9.5016 -3.3905 -3.3880 -3.2866 -3.2839 -2.0842 -2.0805 -1.9695 -1.9660 3.9467 3.9467 4.5821 4.5821 9.4691 9.4691 9.7941 9.7941 16.5359 16.5393 17.7695 17.7695 k = 0.2857 0.4949-0.0000 ( 1229 PWs) bands (ev): -9.6621 -9.6616 -9.5378 -9.5373 -3.3767 -3.3744 -3.2733 -3.2708 -2.0135 -2.0099 -1.8984 -1.8951 3.8596 3.8596 4.5521 4.5521 9.5297 9.5297 9.8477 9.8477 16.3947 16.3980 17.8328 17.9988 k = 0.2817 0.4880-0.0000 ( 1221 PWs) bands (ev): -9.7049 -9.7045 -9.5767 -9.5762 -3.3575 -3.3553 -3.2547 -3.2523 -1.9406 -1.9372 -1.8254 -1.8222 3.7683 3.7683 4.5173 4.5173 9.5957 9.5957 9.9065 9.9065 16.2512 16.2543 17.8998 17.8998 k = 0.2778 0.4811-0.0000 ( 1221 PWs) bands (ev): -9.7510 -9.7505 -9.6185 -9.6180 -3.3329 -3.3308 -3.2308 -3.2285 -1.8658 -1.8625 -1.7506 -1.7475 3.6733 3.6733 4.4778 4.4778 9.6668 9.6668 9.9706 9.9706 16.1058 16.1088 17.9698 18.0131 k = 0.2738 0.4743-0.0000 ( 1217 PWs) bands (ev): -9.8000 -9.7996 -9.6632 -9.6628 -3.3028 -3.3008 -3.2015 -3.1994 -1.7892 -1.7860 -1.6741 -1.6711 3.5749 3.5749 4.4337 4.4337 9.7429 9.7429 10.0398 10.0398 15.9593 15.9621 18.0158 18.0220 k = 0.2698 0.4674-0.0000 ( 1217 PWs) bands (ev): -9.8520 -9.8515 -9.7107 -9.7103 -3.2674 -3.2655 -3.1669 -3.1649 -1.7109 -1.7079 -1.5961 -1.5932 3.4735 3.4735 4.3852 4.3852 9.8237 9.8237 10.1140 10.1140 15.8118 15.8144 18.0162 18.0221 k = 0.2659 0.4605-0.0000 ( 1217 PWs) bands (ev): -9.9066 -9.9062 -9.7608 -9.7604 -3.2268 -3.2249 -3.1270 -3.1250 -1.6311 -1.6282 -1.5166 -1.5138 3.3694 3.3694 4.3325 4.3325 9.9091 9.9091 10.1931 10.1931 15.6638 15.6663 18.0136 18.0194 k = 0.2619 0.4536-0.0000 ( 1217 PWs) bands (ev): -9.9637 -9.9633 -9.8134 -9.8130 -3.1809 -3.1791 -3.0819 -3.0800 -1.5499 -1.5470 -1.4357 -1.4330 3.2630 3.2630 4.2759 4.2759 9.9987 9.9987 10.2769 10.2769 15.5157 15.5180 18.0080 18.0137 k = 0.2579 0.4468-0.0000 ( 1217 PWs) bands (ev): -10.0232 -10.0228 -9.8683 -9.8679 -3.1300 -3.1283 -3.0317 -3.0299 -1.4673 -1.4645 -1.3535 -1.3509 3.1547 3.1547 4.2156 4.2156 10.0924 10.0924 10.3654 10.3654 15.3677 15.3699 17.9993 18.0049 k = 0.2540 0.4399-0.0000 ( 1217 PWs) bands (ev): -10.0847 -10.0844 -9.9252 -9.9249 -3.0743 -3.0726 -2.9766 -2.9748 -1.3834 -1.3807 -1.2701 -1.2675 3.0446 3.0446 4.1519 4.1519 10.1899 10.1899 10.4582 10.4582 15.2201 15.2223 17.9875 17.9929 k = 0.2500 0.4330-0.0000 ( 1217 PWs) bands (ev): -10.1482 -10.1479 -9.9842 -9.9838 -3.0138 -3.0121 -2.9166 -2.9149 -1.2983 -1.2956 -1.1854 -1.1829 2.9333 2.9333 4.0850 4.0850 10.2909 10.2909 10.5553 10.5553 15.0731 15.0752 17.9723 17.9776 k = 0.2460 0.4261-0.0000 ( 1221 PWs) bands (ev): -10.2134 -10.2131 -10.0448 -10.0445 -2.9487 -2.9471 -2.8521 -2.8504 -1.2120 -1.2094 -1.0997 -1.0972 2.8208 2.8208 4.0153 4.0153 10.3952 10.3952 10.6565 10.6565 14.9269 14.9289 17.9538 17.9589 k = 0.2421 0.4193-0.0000 ( 1221 PWs) bands (ev): -10.2801 -10.2798 -10.1071 -10.1068 -2.8792 -2.8776 -2.7830 -2.7814 -1.1247 -1.1222 -1.0128 -1.0104 2.7074 2.7074 3.9431 3.9431 10.5024 10.5024 10.7616 10.7616 14.7817 14.7836 17.9316 17.9365 k = 0.2381 0.4124-0.0000 ( 1221 PWs) bands (ev): -10.3482 -10.3479 -10.1708 -10.1705 -2.8055 -2.8039 -2.7097 -2.7080 -1.0363 -1.0338 -0.9249 -0.9226 2.5935 2.5935 3.8685 3.8685 10.6124 10.6124 10.8704 10.8704 14.6376 14.6394 17.9058 17.9105 k = 0.2341 0.4055-0.0000 ( 1227 PWs) bands (ev): -10.4174 -10.4171 -10.2357 -10.2354 -2.7277 -2.7261 -2.6322 -2.6306 -0.9469 -0.9446 -0.8361 -0.8339 2.4791 2.4791 3.7918 3.7918 10.7248 10.7248 10.9828 10.9828 14.4947 14.4964 17.8762 17.8805 k = 0.2302 0.3986-0.0000 ( 1223 PWs) bands (ev): -10.4876 -10.4873 -10.3016 -10.3013 -2.6460 -2.6444 -2.5507 -2.5491 -0.8566 -0.8543 -0.7463 -0.7441 2.3646 2.3646 3.7133 3.7133 10.8393 10.8393 11.0988 11.0988 14.3532 14.3549 17.8427 17.8467 k = 0.2262 0.3918-0.0000 ( 1219 PWs) bands (ev): -10.5586 -10.5583 -10.3685 -10.3682 -2.5605 -2.5590 -2.4654 -2.4639 -0.7654 -0.7632 -0.6557 -0.6535 2.2502 2.2502 3.6333 3.6333 10.9557 10.9557 11.2181 11.2181 14.2132 14.2147 17.8051 17.8087 k = 0.2222 0.3849-0.0000 ( 1219 PWs) bands (ev): -10.6302 -10.6300 -10.4361 -10.4358 -2.4714 -2.4700 -2.3765 -2.3750 -0.6735 -0.6713 -0.5642 -0.5621 2.1359 2.1359 3.5519 3.5519 11.0736 11.0736 11.3407 11.3407 14.0747 14.0762 17.7633 17.7666 k = 0.2183 0.3780-0.0000 ( 1217 PWs) bands (ev): -10.7023 -10.7021 -10.5042 -10.5040 -2.3790 -2.3775 -2.2842 -2.2827 -0.5808 -0.5787 -0.4721 -0.4700 2.0220 2.0220 3.4695 3.4695 11.1928 11.1928 11.4663 11.4663 13.9378 13.9392 17.7175 17.7203 k = 0.2143 0.3712-0.0000 ( 1217 PWs) bands (ev): -10.7748 -10.7745 -10.5729 -10.5726 -2.2832 -2.2818 -2.1885 -2.1871 -0.4875 -0.4854 -0.3792 -0.3772 1.9086 1.9086 3.3862 3.3862 11.3129 11.3129 11.5950 11.5950 13.8026 13.8040 17.6677 17.6701 k = 0.2103 0.3643-0.0000 ( 1217 PWs) bands (ev): -10.8474 -10.8472 -10.6418 -10.6416 -2.1844 -2.1830 -2.0898 -2.0883 -0.3935 -0.3914 -0.2857 -0.2837 1.7958 1.7958 3.3022 3.3022 11.4338 11.4338 11.7264 11.7264 13.6692 13.6705 17.6142 17.6161 k = 0.2063 0.3574-0.0000 ( 1217 PWs) bands (ev): -10.9201 -10.9199 -10.7109 -10.7107 -2.0826 -2.0812 -1.9880 -1.9866 -0.2990 -0.2970 -0.1916 -0.1897 1.6838 1.6838 3.2177 3.2177 11.5552 11.5552 11.8607 11.8607 13.5376 13.5389 17.5571 17.5586 k = 0.2024 0.3505-0.0000 ( 1217 PWs) bands (ev): -10.9928 -10.9926 -10.7800 -10.7798 -1.9780 -1.9767 -1.8834 -1.8820 -0.2040 -0.2020 -0.0970 -0.0951 1.5728 1.5728 3.1329 3.1329 11.6767 11.6767 11.9974 11.9974 13.4080 13.4092 17.4972 17.4983 k = 0.1984 0.3437-0.0000 ( 1213 PWs) bands (ev): -11.0653 -11.0651 -10.8490 -10.8488 -1.8708 -1.8694 -1.7761 -1.7748 -0.1085 -0.1065 -0.0020 -0.0001 1.4627 1.4627 3.0480 3.0480 11.7982 11.7982 12.1365 12.1365 13.2802 13.2814 17.4350 17.4357 k = 0.1944 0.3368-0.0000 ( 1209 PWs) bands (ev): -11.1374 -11.1373 -10.9179 -10.9177 -1.7609 -1.7596 -1.6663 -1.6649 -0.0127 -0.0108 0.0934 0.0952 1.3538 1.3538 2.9631 2.9631 11.9195 11.9195 12.2779 12.2779 13.1545 13.1556 17.3708 17.3712 k = 0.1905 0.3299-0.0000 ( 1207 PWs) bands (ev): -11.2092 -11.2091 -10.9864 -10.9863 -1.6488 -1.6475 -1.5541 -1.5527 0.0834 0.0853 0.1891 0.1909 1.2462 1.2462 2.8783 2.8783 12.0403 12.0403 12.4213 12.4213 13.0307 13.0318 17.3054 17.3056 k = 0.1865 0.3230-0.0000 ( 1215 PWs) bands (ev): -11.2805 -11.2804 -11.0546 -11.0545 -1.5344 -1.5331 -1.4396 -1.4383 0.1797 0.1815 0.2851 0.2868 1.1398 1.1398 2.7939 2.7939 12.1604 12.1604 12.5665 12.5665 12.9090 12.9100 17.2391 17.2392 k = 0.1825 0.3162-0.0000 ( 1215 PWs) bands (ev): -11.3513 -11.3511 -11.1223 -11.1222 -1.4179 -1.4166 -1.3231 -1.3218 0.2762 0.2779 0.3812 0.3829 1.0348 1.0348 2.7099 2.7099 12.2796 12.2796 12.7133 12.7133 12.7894 12.7904 17.1725 17.1728 k = 0.1786 0.3093-0.0000 ( 1215 PWs) bands (ev): -11.4213 -11.4212 -11.1894 -11.1893 -1.2994 -1.2981 -1.2045 -1.2032 0.3727 0.3744 0.4773 0.4790 0.9313 0.9313 2.6264 2.6264 12.3977 12.3977 12.6718 12.6728 12.8617 12.8617 17.1062 17.1067 k = 0.1746 0.3024-0.0000 ( 1211 PWs) bands (ev): -11.4907 -11.4905 -11.2559 -11.2557 -1.1791 -1.1778 -1.0840 -1.0828 0.4692 0.4709 0.5736 0.5752 0.8295 0.8295 2.5437 2.5437 12.5145 12.5145 12.5564 12.5574 13.0114 13.0114 17.0405 17.0411 k = 0.1706 0.2955-0.0000 ( 1215 PWs) bands (ev): -11.5592 -11.5591 -11.3216 -11.3215 -1.0570 -1.0558 -0.9619 -0.9607 0.5657 0.5673 0.6697 0.6713 0.7292 0.7293 2.4616 2.4616 12.4432 12.4441 12.6297 12.6297 13.1620 13.1620 16.9758 16.9765 k = 0.1667 0.2887-0.0000 ( 1215 PWs) bands (ev): -11.6268 -11.6267 -11.3865 -11.3864 -0.9334 -0.9322 -0.8382 -0.8370 0.6303 0.6303 0.6622 0.6638 0.7658 0.7673 2.3806 2.3806 12.3321 12.3329 12.7431 12.7431 13.3136 13.3136 16.9123 16.9130 k = 0.1627 0.2818-0.0000 ( 1215 PWs) bands (ev): -11.6934 -11.6933 -11.4505 -11.4504 -0.8083 -0.8071 -0.7130 -0.7118 0.5337 0.5337 0.7580 0.7596 0.8615 0.8630 2.3005 2.3005 12.2232 12.2240 12.8545 12.8545 13.4658 13.4658 16.8502 16.8511 k = 0.1587 0.2749-0.0000 ( 1219 PWs) bands (ev): -11.7590 -11.7590 -11.5136 -11.5135 -0.6819 -0.6808 -0.5865 -0.5853 0.4387 0.4387 0.8537 0.8552 0.9570 0.9584 2.2214 2.2215 12.1165 12.1173 12.9638 12.9638 13.6185 13.6185 16.7899 16.7907 k = 0.1548 0.2681-0.0000 ( 1215 PWs) bands (ev): -11.8236 -11.8235 -11.5757 -11.5756 -0.5543 -0.5532 -0.4588 -0.4576 0.3455 0.3455 0.9490 0.9505 1.0520 1.0534 2.1436 2.1436 12.0121 12.0128 13.0706 13.0706 13.7716 13.7716 16.7314 16.7323 k = 0.1508 0.2612-0.0000 ( 1211 PWs) bands (ev): -11.8870 -11.8869 -11.6368 -11.6367 -0.4257 -0.4246 -0.3301 -0.3289 0.2542 0.2543 1.0437 1.0452 1.1466 1.1479 2.0670 2.0670 11.9099 11.9106 13.1749 13.1749 13.9247 13.9247 16.6749 16.6758 k = 0.1468 0.2543-0.0000 ( 1215 PWs) bands (ev): -11.9492 -11.9492 -11.6967 -11.6966 -0.2962 -0.2951 -0.2005 -0.1993 0.1649 0.1650 1.1378 1.1392 1.2405 1.2418 1.9917 1.9917 11.8099 11.8106 13.2764 13.2764 14.0777 14.0777 16.6206 16.6215 k = 0.1429 0.2474-0.0000 ( 1215 PWs) bands (ev): -12.0102 -12.0102 -11.7555 -11.7554 -0.1659 -0.1649 -0.0701 -0.0690 0.0777 0.0777 1.2312 1.2326 1.3337 1.3350 1.9178 1.9178 11.7122 11.7128 13.3748 13.3748 14.2304 14.2304 16.5685 16.5695 k = 0.1389 0.2406-0.0000 ( 1215 PWs) bands (ev): -12.0700 -12.0699 -11.8131 -11.8130 -0.0352 -0.0342 -0.0076 -0.0075 0.0610 0.0621 1.3238 1.3251 1.4261 1.4274 1.8453 1.8453 11.6167 11.6173 13.4701 13.4701 14.3825 14.3825 16.5188 16.5198 k = 0.1349 0.2337-0.0000 ( 1215 PWs) bands (ev): -12.1284 -12.1283 -11.8694 -11.8693 -0.0909 -0.0909 0.0964 0.0974 0.1925 0.1935 1.4155 1.4167 1.5176 1.5188 1.7744 1.7744 11.5235 11.5241 13.5621 13.5621 14.5339 14.5339 16.4716 16.4725 k = 0.1310 0.2268-0.0000 ( 1221 PWs) bands (ev): -12.1854 -12.1854 -11.9245 -11.9244 -0.1721 -0.1721 0.2280 0.2290 0.3242 0.3252 1.5062 1.5074 1.6082 1.6093 1.7050 1.7051 11.4325 11.4331 13.6504 13.6504 14.6844 14.6844 16.4268 16.4277 k = 0.1270 0.2199-0.0000 ( 1217 PWs) bands (ev): -12.2411 -12.2410 -11.9782 -11.9781 -0.2510 -0.2510 0.3599 0.3608 0.4562 0.4572 1.5956 1.5967 1.6371 1.6371 1.6978 1.6990 11.3439 11.3444 13.7353 13.7353 14.8337 14.8337 16.3846 16.3855 k = 0.1230 0.2131-0.0000 ( 1217 PWs) bands (ev): -12.2953 -12.2953 -12.0305 -12.0305 -0.3278 -0.3278 0.4917 0.4926 0.5881 0.5891 1.5709 1.5709 1.6840 1.6852 1.7859 1.7870 11.2575 11.2580 13.8164 13.8164 14.9816 14.9816 16.3451 16.3460 k = 0.1190 0.2062-0.0000 ( 1217 PWs) bands (ev): -12.3481 -12.3481 -12.0815 -12.0815 -0.4024 -0.4024 0.6232 0.6242 0.7198 0.7207 1.5066 1.5066 1.7710 1.7721 1.8727 1.8738 11.1734 11.1738 13.8938 13.8938 15.1280 15.1280 16.3082 16.3091 k = 0.1151 0.1993-0.0000 ( 1217 PWs) bands (ev): -12.3994 -12.3993 -12.1311 -12.1310 -0.4747 -0.4747 0.7545 0.7554 0.8511 0.8520 1.4439 1.4440 1.8564 1.8575 1.9582 1.9592 11.0916 11.0920 13.9673 13.9673 15.2725 15.2725 16.2741 16.2750 k = 0.1111 0.1925-0.0000 ( 1213 PWs) bands (ev): -12.4491 -12.4491 -12.1791 -12.1791 -0.5448 -0.5448 0.8852 0.8860 0.9819 0.9828 1.3832 1.3832 1.9404 1.9414 2.0420 2.0430 11.0121 11.0125 14.0369 14.0369 15.4150 15.4150 16.2426 16.2435 k = 0.1071 0.1856-0.0000 ( 1205 PWs) bands (ev): -12.4973 -12.4973 -12.2257 -12.2257 -0.6126 -0.6126 1.0151 1.0159 1.1119 1.1128 1.3242 1.3242 2.0228 2.0237 2.1243 2.1253 10.9348 10.9352 14.1027 14.1027 15.5552 15.5552 16.2139 16.2148 k = 0.1032 0.1787-0.0000 ( 1205 PWs) bands (ev): -12.5440 -12.5440 -12.2709 -12.2708 -0.6781 -0.6781 1.1439 1.1447 1.2408 1.2415 1.2673 1.2674 2.1032 2.1042 2.2048 2.2056 10.8599 10.8602 14.1646 14.1646 15.6929 15.6929 16.1880 16.1889 k = 0.0992 0.1718-0.0000 ( 1205 PWs) bands (ev): -12.5890 -12.5890 -12.3144 -12.3144 -0.7413 -0.7413 1.2116 1.2117 1.2718 1.2726 1.3688 1.3696 2.1818 2.1827 2.2833 2.2842 10.7873 10.7876 14.2225 14.2225 15.8277 15.8277 16.1648 16.1657 k = 0.0952 0.1650-0.0000 ( 1207 PWs) bands (ev): -12.6325 -12.6325 -12.3564 -12.3564 -0.8022 -0.8022 1.1584 1.1584 1.3980 1.3988 1.4952 1.4960 2.2584 2.2593 2.3599 2.3607 10.7169 10.7172 14.2767 14.2767 15.9596 15.9596 16.1444 16.1452 k = 0.0913 0.1581-0.0000 ( 1207 PWs) bands (ev): -12.6743 -12.6743 -12.3969 -12.3969 -0.8607 -0.8607 1.1071 1.1071 1.5226 1.5233 1.6199 1.6207 2.3329 2.3337 2.4343 2.4351 10.6490 10.6492 14.3272 14.3272 16.0883 16.0883 16.1266 16.1274 k = 0.0873 0.1512-0.0000 ( 1211 PWs) bands (ev): -12.7144 -12.7144 -12.4358 -12.4357 -0.9168 -0.9168 1.0578 1.0578 1.6453 1.6460 1.7427 1.7434 2.4051 2.4059 2.5065 2.5072 10.5833 10.5836 14.3740 14.3740 16.1115 16.1123 16.2135 16.2135 k = 0.0833 0.1443-0.0000 ( 1203 PWs) bands (ev): -12.7529 -12.7529 -12.4730 -12.4730 -0.9705 -0.9705 1.0106 1.0106 1.7659 1.7665 1.8634 1.8641 2.4750 2.4758 2.5764 2.5771 10.5200 10.5202 14.4174 14.4174 16.0991 16.0999 16.3176 16.3181 k = 0.0794 0.1375-0.0000 ( 1199 PWs) bands (ev): -12.7897 -12.7897 -12.5086 -12.5086 -1.0218 -1.0218 0.9654 0.9654 1.8840 1.8846 1.9817 1.9823 2.5425 2.5432 2.6439 2.6446 10.4591 10.4593 14.4575 14.4575 16.0894 16.0902 16.3064 16.3067 k = 0.0754 0.1306-0.0000 ( 1195 PWs) bands (ev): -12.8247 -12.8247 -12.5426 -12.5425 -1.0707 -1.0707 0.9223 0.9223 1.9994 2.0000 2.0972 2.0978 2.6074 2.6081 2.7088 2.7094 10.4006 10.4008 14.4943 14.4943 16.0821 16.0829 16.2972 16.2975 k = 0.0714 0.1237-0.0000 ( 1195 PWs) bands (ev): -12.8581 -12.8581 -12.5749 -12.5749 -1.1172 -1.1172 0.8812 0.8812 2.1117 2.1123 2.2096 2.2102 2.6697 2.6703 2.7711 2.7717 10.3445 10.3447 14.5279 14.5279 16.0774 16.0782 16.2903 16.2905 k = 0.0675 0.1168-0.0000 ( 1191 PWs) bands (ev): -12.8897 -12.8897 -12.6055 -12.6055 -1.1611 -1.1611 0.8423 0.8423 2.2207 2.2212 2.3187 2.3193 2.7293 2.7299 2.8307 2.8312 10.2909 10.2910 14.5589 14.5589 16.0751 16.0758 16.2853 16.2856 k = 0.0635 0.1100-0.0000 ( 1191 PWs) bands (ev): -12.9196 -12.9196 -12.6344 -12.6344 -1.2027 -1.2027 0.8054 0.8054 2.3259 2.3264 2.4241 2.4246 2.7860 2.7865 2.8873 2.8878 10.2398 10.2399 14.5868 14.5868 16.0750 16.0758 16.2823 16.2826 k = 0.0595 0.1031-0.0000 ( 1191 PWs) bands (ev): -12.9477 -12.9477 -12.6617 -12.6617 -1.2418 -1.2418 0.7708 0.7708 2.4271 2.4276 2.5255 2.5260 2.8397 2.8402 2.9411 2.9416 10.1912 10.1913 14.6122 14.6122 16.0772 16.0780 16.2811 16.2813 k = 0.0556 0.0962-0.0000 ( 1191 PWs) bands (ev): -12.9741 -12.9741 -12.6872 -12.6872 -1.2784 -1.2784 0.7383 0.7383 2.5240 2.5244 2.6226 2.6230 2.8905 2.8909 2.9918 2.9922 10.1452 10.1453 14.6351 14.6351 16.0815 16.0822 16.2814 16.2817 k = 0.0516 0.0894-0.0000 ( 1195 PWs) bands (ev): -12.9987 -12.9987 -12.7110 -12.7110 -1.3125 -1.3125 0.7080 0.7080 2.6162 2.6166 2.7149 2.7153 2.9381 2.9385 3.0394 3.0398 10.1019 10.1020 14.6556 14.6556 16.0877 16.0885 16.2832 16.2834 k = 0.0476 0.0825-0.0000 ( 1191 PWs) bands (ev): -13.0215 -13.0215 -12.7331 -12.7331 -1.3441 -1.3441 0.6798 0.6798 2.7033 2.7037 2.8023 2.8027 2.9826 2.9831 3.0840 3.0843 10.0614 10.0614 14.6740 14.6740 16.0958 16.0965 16.2862 16.2864 k = 0.0437 0.0756-0.0000 ( 1191 PWs) bands (ev): -13.0425 -13.0425 -12.7535 -12.7535 -1.3733 -1.3733 0.6539 0.6539 2.7851 2.7855 2.8842 2.8846 3.0239 3.0243 3.1252 3.1255 10.0236 10.0236 14.6904 14.6904 16.1054 16.1061 16.2901 16.2903 k = 0.0397 0.0687-0.0000 ( 1187 PWs) bands (ev): -13.0617 -13.0617 -12.7721 -12.7721 -1.3999 -1.3999 0.6302 0.6302 2.8613 2.8616 2.9606 2.9609 3.0618 3.0622 3.1630 3.1633 9.9887 9.9888 14.7049 14.7049 16.1165 16.1172 16.2949 16.2951 k = 0.0357 0.0619-0.0000 ( 1187 PWs) bands (ev): -13.0791 -13.0791 -12.7889 -12.7889 -1.4240 -1.4240 0.6088 0.6088 2.9313 2.9316 3.0306 3.0310 3.0965 3.0968 3.1975 3.1977 9.9568 9.9568 14.7177 14.7177 16.1287 16.1293 16.3002 16.3004 k = 0.0317 0.0550-0.0000 ( 1181 PWs) bands (ev): -13.0946 -13.0946 -12.8040 -12.8040 -1.4455 -1.4455 0.5895 0.5895 2.9950 2.9952 3.0940 3.0943 3.1281 3.1285 3.2286 3.2288 9.9280 9.9280 14.7288 14.7288 16.1417 16.1424 16.3058 16.3060 k = 0.0278 0.0481-0.0000 ( 1181 PWs) bands (ev): -13.1084 -13.1084 -12.8174 -12.8174 -1.4646 -1.4646 0.5725 0.5725 3.0519 3.0521 3.1472 3.1475 3.1596 3.1600 3.2561 3.2563 9.9023 9.9023 14.7383 14.7383 16.1552 16.1558 16.3116 16.3117 k = 0.0238 0.0412-0.0000 ( 1181 PWs) bands (ev): -13.1203 -13.1203 -12.8289 -12.8289 -1.4811 -1.4811 0.5578 0.5578 3.1018 3.1020 3.1772 3.1773 3.2040 3.2041 3.2801 3.2803 9.8798 9.8798 14.7464 14.7464 16.1688 16.1693 16.3172 16.3173 k = 0.0198 0.0344-0.0000 ( 1175 PWs) bands (ev): -13.1304 -13.1304 -12.8387 -12.8387 -1.4951 -1.4951 0.5453 0.5453 3.1445 3.1447 3.1984 3.1985 3.2463 3.2463 3.3007 3.3008 9.8606 9.8606 14.7531 14.7531 16.1819 16.1824 16.3180 16.3189 k = 0.0159 0.0275-0.0000 ( 1175 PWs) bands (ev): -13.1387 -13.1387 -12.8467 -12.8467 -1.5065 -1.5065 0.5351 0.5351 3.1795 3.1796 3.2157 3.2158 3.2812 3.2813 3.3177 3.3178 9.8448 9.8448 14.7584 14.7584 16.1940 16.1944 16.2837 16.2843 k = 0.0119 0.0206-0.0000 ( 1173 PWs) bands (ev): -13.1451 -13.1451 -12.8530 -12.8530 -1.5154 -1.5154 0.5272 0.5272 3.2064 3.2065 3.2295 3.2296 3.3081 3.3082 3.3314 3.3315 9.8324 9.8324 14.7626 14.7626 16.2043 16.2046 16.2561 16.2565 k = 0.0079 0.0137-0.0000 ( 1177 PWs) bands (ev): -13.1497 -13.1497 -12.8574 -12.8574 -1.5218 -1.5218 0.5215 0.5215 3.2248 3.2249 3.2404 3.2404 3.3266 3.3266 3.3422 3.3422 9.8235 9.8235 14.7656 14.7656 16.2122 16.2124 16.2362 16.2364 k = 0.0040 0.0069-0.0000 ( 1179 PWs) bands (ev): -13.1525 -13.1525 -12.8601 -12.8601 -1.5256 -1.5256 0.5181 0.5181 3.2348 3.2348 3.2480 3.2480 3.3366 3.3366 3.3498 3.3498 9.8182 9.8182 14.7673 14.7673 16.2164 16.2165 16.2249 16.2250 k = 0.0000 0.0000 0.0000 ( 1179 PWs) bands (ev): -13.1534 -13.1534 -12.8610 -12.8610 -1.5268 -1.5268 0.5170 0.5170 3.2378 3.2378 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8164 9.8164 14.7679 14.7679 16.2164 16.2164 16.2226 16.2226 k = 0.0000 0.0000 0.0000 ( 1179 PWs) bands (ev): -13.1534 -13.1534 -12.8610 -12.8610 -1.5268 -1.5268 0.5170 0.5170 3.2378 3.2378 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8164 9.8164 14.7679 14.7679 16.2164 16.2164 16.2226 16.2226 k = 0.0000 0.0000 0.0078 ( 1185 PWs) bands (ev): -13.1532 -13.1532 -12.8613 -12.8613 -1.5251 -1.5251 0.5140 0.5140 3.2378 3.2378 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8214 9.8214 14.7604 14.7604 16.2165 16.2165 16.2226 16.2226 k = 0.0000 0.0000 0.0156 ( 1179 PWs) bands (ev): -13.1524 -13.1524 -12.8622 -12.8622 -1.5197 -1.5197 0.5056 0.5056 3.2379 3.2379 3.2509 3.2509 3.3396 3.3396 3.3527 3.3527 9.8365 9.8365 14.7386 14.7386 16.2166 16.2166 16.2228 16.2228 k = 0.0000 0.0000 0.0234 ( 1179 PWs) bands (ev): -13.1511 -13.1511 -12.8637 -12.8637 -1.5109 -1.5109 0.4915 0.4915 3.2379 3.2379 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8615 9.8615 14.7026 14.7026 16.2169 16.2169 16.2230 16.2230 k = 0.0000 0.0000 0.0313 ( 1179 PWs) bands (ev): -13.1492 -13.1492 -12.8657 -12.8657 -1.4984 -1.4984 0.4721 0.4721 3.2379 3.2379 3.2509 3.2509 3.3396 3.3396 3.3526 3.3526 9.8963 9.8963 14.6533 14.6533 16.2172 16.2172 16.2234 16.2234 k = 0.0000 0.0000 0.0391 ( 1179 PWs) bands (ev): -13.1469 -13.1469 -12.8684 -12.8684 -1.4825 -1.4825 0.4473 0.4473 3.2379 3.2379 3.2510 3.2510 3.3395 3.3395 3.3526 3.3526 9.9408 9.9408 14.5914 14.5914 16.2177 16.2177 16.2238 16.2238 k = 0.0000 0.0000 0.0469 ( 1179 PWs) bands (ev): -13.1441 -13.1441 -12.8716 -12.8716 -1.4632 -1.4632 0.4176 0.4176 3.2380 3.2380 3.2510 3.2510 3.3395 3.3395 3.3525 3.3525 9.9946 9.9946 14.5178 14.5178 16.2182 16.2182 16.2244 16.2244 k = 0.0000 0.0000 0.0547 ( 1179 PWs) bands (ev): -13.1408 -13.1408 -12.8753 -12.8753 -1.4404 -1.4404 0.3830 0.3830 3.2380 3.2380 3.2511 3.2511 3.3395 3.3395 3.3525 3.3525 10.0575 10.0575 14.4336 14.4336 16.2188 16.2188 16.2250 16.2250 k = 0.0000 0.0000 0.0625 ( 1179 PWs) bands (ev): -13.1370 -13.1370 -12.8795 -12.8795 -1.4143 -1.4143 0.3439 0.3439 3.2381 3.2381 3.2512 3.2512 3.3395 3.3395 3.3525 3.3525 10.1292 10.1292 14.3395 14.3395 16.2196 16.2196 16.2257 16.2257 k = 0.0000 0.0000 0.0703 ( 1179 PWs) bands (ev): -13.1328 -13.1328 -12.8842 -12.8842 -1.3849 -1.3849 0.3006 0.3006 3.2382 3.2382 3.2512 3.2512 3.3394 3.3394 3.3525 3.3525 10.2092 10.2092 14.2367 14.2367 16.2203 16.2203 16.2265 16.2265 k = 0.0000 0.0000 0.0782 ( 1179 PWs) bands (ev): -13.1282 -13.1282 -12.8893 -12.8893 -1.3523 -1.3523 0.2535 0.2535 3.2382 3.2382 3.2513 3.2513 3.3394 3.3394 3.3524 3.3524 10.2973 10.2973 14.1260 14.1260 16.2211 16.2211 16.2273 16.2273 k = 0.0000 0.0000 0.0860 ( 1179 PWs) bands (ev): -13.1232 -13.1232 -12.8949 -12.8949 -1.3166 -1.3166 0.2029 0.2029 3.2383 3.2383 3.2513 3.2513 3.3393 3.3393 3.3524 3.3524 10.3929 10.3929 14.0080 14.0080 16.2220 16.2220 16.2282 16.2282 k = 0.0000 0.0000 0.0938 ( 1173 PWs) bands (ev): -13.1178 -13.1178 -12.9007 -12.9007 -1.2778 -1.2778 0.1492 0.1492 3.2384 3.2384 3.2514 3.2514 3.3393 3.3393 3.3523 3.3523 10.4958 10.4958 13.8837 13.8837 16.2229 16.2229 16.2291 16.2291 k = 0.0000 0.0000 0.1016 ( 1173 PWs) bands (ev): -13.1122 -13.1122 -12.9069 -12.9069 -1.2361 -1.2361 0.0926 0.0926 3.2384 3.2384 3.2515 3.2515 3.3392 3.3392 3.3523 3.3523 10.6054 10.6054 13.7537 13.7537 16.2238 16.2238 16.2300 16.2300 k = 0.0000 0.0000 0.1094 ( 1173 PWs) bands (ev): -13.1063 -13.1063 -12.9134 -12.9134 -1.1917 -1.1917 0.0335 0.0335 3.2385 3.2385 3.2515 3.2515 3.3392 3.3392 3.3522 3.3522 10.7212 10.7212 13.6186 13.6186 16.2247 16.2247 16.2309 16.2309 k = 0.0000 0.0000 0.1172 ( 1173 PWs) bands (ev): -13.1002 -13.1002 -12.9200 -12.9200 -1.1445 -1.1445 -0.0276 -0.0276 3.2386 3.2386 3.2516 3.2516 3.3391 3.3391 3.3521 3.3521 10.8428 10.8428 13.4791 13.4791 16.2256 16.2256 16.2318 16.2318 k = 0.0000 0.0000 0.1251 ( 1173 PWs) bands (ev): -13.0940 -13.0940 -12.9267 -12.9267 -1.0948 -1.0948 -0.0904 -0.0904 3.2386 3.2386 3.2517 3.2517 3.3391 3.3391 3.3521 3.3521 10.9697 10.9697 13.3359 13.3359 16.2265 16.2265 16.2327 16.2327 k = 0.0000 0.0000 0.1329 ( 1172 PWs) bands (ev): -13.0878 -13.0878 -12.9333 -12.9333 -1.0426 -1.0426 -0.1546 -0.1546 3.2387 3.2387 3.2517 3.2517 3.3390 3.3390 3.3521 3.3521 11.1015 11.1015 13.1894 13.1894 16.2273 16.2273 16.2335 16.2335 k = 0.0000 0.0000 0.1407 ( 1178 PWs) bands (ev): -13.0817 -13.0817 -12.9399 -12.9399 -0.9883 -0.9883 -0.2198 -0.2198 3.2387 3.2387 3.2517 3.2517 3.3389 3.3389 3.3520 3.3520 11.2377 11.2377 13.0404 13.0404 16.2281 16.2281 16.2343 16.2343 k = 0.0000 0.0000 0.1485 ( 1178 PWs) bands (ev): -13.0758 -13.0758 -12.9462 -12.9462 -0.9320 -0.9320 -0.2855 -0.2855 3.2387 3.2387 3.2518 3.2518 3.3389 3.3389 3.3519 3.3519 11.3778 11.3778 12.8892 12.8892 16.2288 16.2288 16.2349 16.2349 k = 0.0000 0.0000 0.1563 ( 1166 PWs) bands (ev): -13.0703 -13.0703 -12.9519 -12.9519 -0.8740 -0.8740 -0.3515 -0.3515 3.2389 3.2389 3.2519 3.2519 3.3390 3.3390 3.3520 3.3520 11.5214 11.5214 12.7366 12.7366 16.2294 16.2294 16.2355 16.2355 k = 0.0000 0.0000 0.1641 ( 1178 PWs) bands (ev): -13.0656 -13.0656 -12.9569 -12.9569 -0.8146 -0.8146 -0.4172 -0.4172 3.2388 3.2388 3.2519 3.2519 3.3389 3.3389 3.3519 3.3519 11.6678 11.6678 12.5829 12.5829 16.2298 16.2298 16.2360 16.2360 k = 0.0000 0.0000 0.1720 ( 1178 PWs) bands (ev): -13.0618 -13.0618 -12.9608 -12.9608 -0.7547 -0.7547 -0.4817 -0.4817 3.2388 3.2388 3.2519 3.2519 3.3389 3.3389 3.3519 3.3519 11.8167 11.8167 12.4289 12.4289 16.2301 16.2301 16.2363 16.2363 k = 0.0000 0.0000 0.1798 ( 1178 PWs) bands (ev): -13.0594 -13.0594 -12.9633 -12.9633 -0.6970 -0.6970 -0.5421 -0.5421 3.2389 3.2389 3.2519 3.2519 3.3388 3.3388 3.3519 3.3519 11.9674 11.9674 12.2752 12.2752 16.2304 16.2304 16.2365 16.2365 k = 0.0000 0.0000 0.1876 ( 1178 PWs) bands (ev): -13.0586 -13.0586 -12.9642 -12.9642 -0.6621 -0.6621 -0.5780 -0.5780 3.2389 3.2389 3.2519 3.2519 3.3388 3.3388 3.3519 3.3519 12.1049 12.1049 12.1366 12.1366 16.2304 16.2304 16.2366 16.2366 k = 0.0000 0.0000 0.1876 ( 1178 PWs) bands (ev): -13.0586 -13.0586 -12.9642 -12.9642 -0.6621 -0.6621 -0.5780 -0.5780 3.2389 3.2389 3.2519 3.2519 3.3388 3.3388 3.3519 3.3519 12.1049 12.1049 12.1366 12.1366 16.2304 16.2304 16.2366 16.2366 k = 0.0068 0.0040 0.1876 ( 1178 PWs) bands (ev): -13.0577 -13.0577 -12.9633 -12.9633 -0.6609 -0.6609 -0.5768 -0.5768 3.2359 3.2359 3.2491 3.2491 3.3359 3.3359 3.3491 3.3491 12.1062 12.1062 12.1379 12.1379 16.2312 16.2312 16.2391 16.2391 k = 0.0137 0.0079 0.1876 ( 1178 PWs) bands (ev): -13.0550 -13.0550 -12.9606 -12.9606 -0.6573 -0.6573 -0.5732 -0.5732 3.2260 3.2260 3.2416 3.2416 3.3260 3.3260 3.3415 3.3415 12.1101 12.1101 12.1418 12.1418 16.2296 16.2296 16.2504 16.2504 k = 0.0205 0.0119 0.1876 ( 1182 PWs) bands (ev): -13.0505 -13.0505 -12.9561 -12.9561 -0.6513 -0.6513 -0.5672 -0.5672 3.2078 3.2078 3.2308 3.2308 3.3078 3.3078 3.3308 3.3308 12.1165 12.1165 12.1482 12.1482 16.2256 16.2256 16.2706 16.2706 k = 0.0274 0.0158 0.1876 ( 1186 PWs) bands (ev): -13.0442 -13.0442 -12.9498 -12.9498 -0.6429 -0.6429 -0.5588 -0.5588 3.1812 3.1812 3.2172 3.2172 3.2811 3.2811 3.3171 3.3171 12.1255 12.1255 12.1572 12.1572 16.2198 16.2198 16.2990 16.2991 k = 0.0342 0.0198 0.1876 ( 1190 PWs) bands (ev): -13.0361 -13.0361 -12.9417 -12.9417 -0.6321 -0.6321 -0.5479 -0.5479 3.1464 3.1464 3.2004 3.2004 3.2463 3.2463 3.3003 3.3003 12.1369 12.1369 12.1687 12.1687 16.2122 16.2122 16.3056 16.3056 k = 0.0411 0.0237 0.1876 ( 1190 PWs) bands (ev): -13.0262 -13.0262 -12.9318 -12.9318 -0.6189 -0.6189 -0.5347 -0.5347 3.1040 3.1040 3.1803 3.1803 3.2040 3.2040 3.2802 3.2802 12.1507 12.1507 12.1825 12.1825 16.2031 16.2031 16.2988 16.2988 k = 0.0479 0.0277 0.1876 ( 1184 PWs) bands (ev): -13.0145 -13.0145 -12.9201 -12.9201 -0.6033 -0.6033 -0.5190 -0.5190 3.0543 3.0543 3.1542 3.1542 3.1570 3.1570 3.2569 3.2569 12.1668 12.1668 12.1986 12.1986 16.1925 16.1925 16.2906 16.2906 k = 0.0548 0.0316 0.1876 ( 1190 PWs) bands (ev): -13.0011 -13.0011 -12.9067 -12.9067 -0.5854 -0.5854 -0.5010 -0.5010 2.9973 2.9973 3.0971 3.0971 3.1304 3.1304 3.2302 3.2302 12.1850 12.1850 12.2168 12.2168 16.1803 16.1803 16.2811 16.2811 k = 0.0616 0.0356 0.1876 ( 1190 PWs) bands (ev): -12.9858 -12.9858 -12.8914 -12.8914 -0.5651 -0.5651 -0.4806 -0.4806 2.9334 2.9334 3.0332 3.0332 3.1007 3.1007 3.2005 3.2005 12.2052 12.2052 12.2371 12.2371 16.1667 16.1667 16.2703 16.2703 k = 0.0685 0.0395 0.1876 ( 1194 PWs) bands (ev): -12.9688 -12.9688 -12.8744 -12.8744 -0.5424 -0.5424 -0.4578 -0.4578 2.8628 2.8628 2.9626 2.9626 3.0680 3.0680 3.1677 3.1677 12.2274 12.2274 12.2594 12.2594 16.1517 16.1517 16.2580 16.2580 k = 0.0753 0.0435 0.1876 ( 1198 PWs) bands (ev): -12.9501 -12.9501 -12.8556 -12.8556 -0.5174 -0.5174 -0.4327 -0.4327 2.7858 2.7858 2.8856 2.8856 3.0323 3.0323 3.1320 3.1320 12.2512 12.2512 12.2833 12.2833 16.1353 16.1353 16.2443 16.2443 k = 0.0822 0.0475 0.1876 ( 1198 PWs) bands (ev): -12.9295 -12.9295 -12.8350 -12.8350 -0.4900 -0.4900 -0.4052 -0.4052 2.7027 2.7027 2.8025 2.8025 2.9940 2.9940 3.0936 3.0936 12.2767 12.2767 12.3090 12.3090 16.1176 16.1176 16.2290 16.2290 k = 0.0890 0.0514 0.1876 ( 1196 PWs) bands (ev): -12.9072 -12.9072 -12.8127 -12.8127 -0.4603 -0.4603 -0.3754 -0.3754 2.6138 2.6138 2.7136 2.7136 2.9531 2.9531 3.0526 3.0526 12.3036 12.3036 12.3360 12.3360 16.0985 16.0985 16.2121 16.2121 k = 0.0959 0.0554 0.1876 ( 1192 PWs) bands (ev): -12.8831 -12.8831 -12.7886 -12.7886 -0.4283 -0.4283 -0.3432 -0.3432 2.5193 2.5193 2.6191 2.6191 2.9098 2.9098 3.0093 3.0093 12.3318 12.3318 12.3644 12.3644 16.0779 16.0779 16.1933 16.1933 k = 0.1027 0.0593 0.1876 ( 1196 PWs) bands (ev): -12.8574 -12.8574 -12.7628 -12.7628 -0.3940 -0.3940 -0.3088 -0.3088 2.4195 2.4195 2.5193 2.5193 2.8641 2.8641 2.9635 2.9635 12.3611 12.3611 12.3939 12.3939 16.0559 16.0559 16.1724 16.1724 k = 0.1096 0.0633 0.1876 ( 1200 PWs) bands (ev): -12.8299 -12.8299 -12.7353 -12.7353 -0.3574 -0.3574 -0.2720 -0.2720 2.3146 2.3146 2.4144 2.4144 2.8163 2.8163 2.9157 2.9157 12.3912 12.3912 12.4243 12.4243 16.0322 16.0322 16.1493 16.1493 k = 0.1164 0.0672 0.1876 ( 1200 PWs) bands (ev): -12.8006 -12.8006 -12.7060 -12.7060 -0.3186 -0.3186 -0.2330 -0.2330 2.2052 2.2052 2.3050 2.3050 2.7667 2.7667 2.8660 2.8660 12.4220 12.4220 12.4554 12.4554 16.0069 16.0069 16.1237 16.1237 k = 0.1233 0.0712 0.1876 ( 1200 PWs) bands (ev): -12.7697 -12.7697 -12.6750 -12.6750 -0.2776 -0.2776 -0.1918 -0.1918 2.0914 2.0914 2.1912 2.1912 2.7152 2.7152 2.8145 2.8145 12.4533 12.4533 12.4871 12.4871 15.9797 15.9797 16.0952 16.0952 k = 0.1301 0.0751 0.1876 ( 1204 PWs) bands (ev): -12.7371 -12.7371 -12.6424 -12.6424 -0.2344 -0.2344 -0.1484 -0.1484 1.9735 1.9735 2.0734 2.0734 2.6621 2.6621 2.7613 2.7613 12.4849 12.4849 12.5190 12.5190 15.9503 15.9503 16.0633 16.0633 k = 0.1370 0.0791 0.1876 ( 1204 PWs) bands (ev): -12.7028 -12.7028 -12.6081 -12.6081 -0.1891 -0.1891 -0.1028 -0.1028 1.8519 1.8519 1.9519 1.9519 2.6076 2.6076 2.7067 2.7067 12.5165 12.5165 12.5510 12.5510 15.9187 15.9187 16.0277 16.0277 k = 0.1438 0.0830 0.1876 ( 1204 PWs) bands (ev): -12.6668 -12.6668 -12.5721 -12.5721 -0.1417 -0.1417 -0.0551 -0.0551 1.7270 1.7270 1.8270 1.8270 2.5518 2.5518 2.6509 2.6509 12.5478 12.5478 12.5828 12.5828 15.8843 15.8843 15.9879 15.9879 k = 0.1507 0.0870 0.1876 ( 1200 PWs) bands (ev): -12.6292 -12.6292 -12.5344 -12.5344 -0.0924 -0.0924 -0.0055 -0.0055 1.5989 1.5989 1.6991 1.6991 2.4950 2.4950 2.5939 2.5939 12.5787 12.5787 12.6141 12.6141 15.8470 15.8470 15.9435 15.9435 k = 0.1575 0.0910 0.1876 ( 1200 PWs) bands (ev): -12.5900 -12.5900 -12.4951 -12.4951 -0.0412 -0.0412 0.0461 0.0461 1.4682 1.4682 1.5685 1.5685 2.4371 2.4371 2.5360 2.5360 12.6087 12.6087 12.6447 12.6447 15.8063 15.8063 15.8941 15.8941 k = 0.1644 0.0949 0.1876 ( 1196 PWs) bands (ev): -12.5491 -12.5491 -12.4543 -12.4543 0.0116 0.0116 0.0993 0.0993 1.3353 1.3353 1.4357 1.4357 2.3784 2.3784 2.4773 2.4773 12.6376 12.6376 12.6741 12.6741 15.7619 15.7619 15.8393 15.8393 k = 0.1712 0.0989 0.1876 ( 1196 PWs) bands (ev): -12.5067 -12.5067 -12.4118 -12.4118 0.0659 0.0659 0.1538 0.1538 1.2006 1.2006 1.3011 1.3011 2.3191 2.3191 2.4179 2.4179 12.6650 12.6650 12.7020 12.7020 15.7135 15.7135 15.7793 15.7793 k = 0.1781 0.1028 0.1876 ( 1196 PWs) bands (ev): -12.4627 -12.4627 -12.3677 -12.3677 0.1209 0.1209 0.2090 0.2090 1.0652 1.0652 1.1655 1.1655 2.2592 2.2592 2.3579 2.3579 12.6906 12.6906 12.7279 12.7279 15.6610 15.6610 15.7141 15.7141 k = 0.1849 0.1068 0.1876 ( 1194 PWs) bands (ev): -12.4172 -12.4172 -12.3221 -12.3221 0.1759 0.1759 0.2635 0.2635 0.9305 0.9305 1.0301 1.0301 2.1989 2.1989 2.2975 2.2975 12.7138 12.7138 12.7515 12.7515 15.6042 15.6042 15.6442 15.6442 k = 0.1918 0.1107 0.1876 ( 1194 PWs) bands (ev): -12.3701 -12.3701 -12.2750 -12.2750 0.2288 0.2288 0.3139 0.3139 0.8002 0.8002 0.8971 0.8971 2.1383 2.1383 2.2369 2.2369 12.7341 12.7341 12.7721 12.7721 15.5434 15.5434 15.5703 15.5703 k = 0.1986 0.1147 0.1876 ( 1194 PWs) bands (ev): -12.3216 -12.3216 -12.2264 -12.2264 0.2744 0.2744 0.3491 0.3491 0.6857 0.6857 0.7718 0.7718 2.0776 2.0776 2.1761 2.1761 12.7511 12.7511 12.7892 12.7892 15.4788 15.4788 15.4932 15.4932 k = 0.2055 0.1186 0.1876 ( 1192 PWs) bands (ev): -12.2716 -12.2716 -12.1764 -12.1764 0.2989 0.2989 0.3369 0.3369 0.6191 0.6191 0.6683 0.6683 2.0169 2.0169 2.1154 2.1154 12.7642 12.7642 12.8021 12.8021 15.4110 15.4110 15.4138 15.4138 k = 0.2123 0.1226 0.1876 ( 1192 PWs) bands (ev): -12.2202 -12.2202 -12.1249 -12.1249 0.2519 0.2519 0.2726 0.2726 0.6164 0.6164 0.6263 0.6263 1.9563 1.9563 2.0547 2.0547 12.7725 12.7725 12.8100 12.8100 15.3334 15.3334 15.3408 15.3408 k = 0.2192 0.1265 0.1876 ( 1194 PWs) bands (ev): -12.1673 -12.1673 -12.0720 -12.0720 0.1275 0.1275 0.1840 0.1840 0.6279 0.6279 0.6737 0.6737 1.8959 1.8959 1.9943 1.9943 12.7756 12.7756 12.8122 12.8122 15.2529 15.2529 15.2690 15.2690 k = 0.2260 0.1305 0.1876 ( 1198 PWs) bands (ev): -12.1132 -12.1132 -12.0178 -12.0178 -0.0108 -0.0108 0.0612 0.0612 0.6746 0.6746 0.7363 0.7363 1.8358 1.8358 1.9341 1.9341 12.7725 12.7725 12.8078 12.8078 15.1738 15.1738 15.1968 15.1968 k = 0.2329 0.1345 0.1876 ( 1198 PWs) bands (ev): -12.0577 -12.0577 -11.9622 -11.9622 -0.1546 -0.1546 -0.0754 -0.0754 0.7365 0.7365 0.8058 0.8058 1.7762 1.7762 1.8744 1.8744 12.7627 12.7627 12.7960 12.7960 15.0970 15.0970 15.1252 15.1252 k = 0.2397 0.1384 0.1876 ( 1198 PWs) bands (ev): -12.0009 -12.0009 -11.9054 -11.9054 -0.3013 -0.3013 -0.2180 -0.2180 0.8060 0.8060 0.8795 0.8795 1.7170 1.7170 1.8152 1.8152 12.7452 12.7452 12.7760 12.7760 15.0238 15.0238 15.0553 15.0553 k = 0.2466 0.1424 0.1876 ( 1198 PWs) bands (ev): -11.9429 -11.9429 -11.8473 -11.8473 -0.4493 -0.4493 -0.3637 -0.3637 0.8800 0.8800 0.9563 0.9563 1.6586 1.6586 1.7567 1.7567 12.7194 12.7194 12.7470 12.7470 14.9552 14.9552 14.9883 14.9883 k = 0.2534 0.1463 0.1876 ( 1202 PWs) bands (ev): -11.8838 -11.8838 -11.7881 -11.7881 -0.5982 -0.5982 -0.5110 -0.5110 0.9574 0.9574 1.0356 1.0356 1.6008 1.6008 1.6988 1.6988 12.6845 12.6845 12.7082 12.7082 14.8921 14.8921 14.9250 14.9250 k = 0.2603 0.1503 0.1876 ( 1200 PWs) bands (ev): -11.8235 -11.8235 -11.7277 -11.7277 -0.7473 -0.7473 -0.6591 -0.6591 1.0375 1.0375 1.1171 1.1171 1.5438 1.5438 1.6418 1.6418 12.6404 12.6404 12.6595 12.6595 14.8350 14.8350 14.8662 14.8662 k = 0.2671 0.1542 0.1876 ( 1200 PWs) bands (ev): -11.7621 -11.7621 -11.6663 -11.6663 -0.8964 -0.8964 -0.8075 -0.8075 1.1198 1.1198 1.2004 1.2004 1.4876 1.4876 1.5856 1.5856 12.5866 12.5866 12.6006 12.6006 14.7846 14.7846 14.8126 14.8126 k = 0.2740 0.1582 0.1876 ( 1204 PWs) bands (ev): -11.6998 -11.6998 -11.6039 -11.6039 -1.0453 -1.0453 -0.9559 -0.9559 1.2040 1.2040 1.2856 1.2856 1.4324 1.4324 1.5304 1.5304 12.5230 12.5230 12.5315 12.5315 14.7407 14.7407 14.7646 14.7646 k = 0.2808 0.1621 0.1876 ( 1208 PWs) bands (ev): -11.6365 -11.6365 -11.5405 -11.5405 -1.1936 -1.1936 -1.1038 -1.1038 1.2900 1.2900 1.3723 1.3723 1.3784 1.3784 1.4762 1.4762 12.4500 12.4500 12.4528 12.4528 14.7033 14.7033 14.7221 14.7221 k = 0.2877 0.1661 0.1876 ( 1208 PWs) bands (ev): -11.5723 -11.5723 -11.4762 -11.4762 -1.3411 -1.3411 -1.2511 -1.2511 1.3248 1.3248 1.3780 1.3780 1.4226 1.4226 1.4612 1.4612 12.3647 12.3647 12.3680 12.3680 14.6721 14.6721 14.6852 14.6852 k = 0.2945 0.1700 0.1876 ( 1208 PWs) bands (ev): -11.5074 -11.5074 -11.4112 -11.4112 -1.4877 -1.4877 -1.3974 -1.3974 1.2730 1.2730 1.3708 1.3708 1.4669 1.4669 1.5506 1.5506 12.2684 12.2684 12.2775 12.2775 14.6464 14.6464 14.6535 14.6535 k = 0.3014 0.1740 0.1876 ( 1208 PWs) bands (ev): -11.4418 -11.4418 -11.3455 -11.3455 -1.6331 -1.6331 -1.5427 -1.5427 1.2223 1.2223 1.3200 1.3200 1.5573 1.5573 1.6416 1.6416 12.1646 12.1646 12.1793 12.1793 14.6256 14.6256 14.6266 14.6266 k = 0.3082 0.1780 0.1876 ( 1212 PWs) bands (ev): -11.3756 -11.3756 -11.2792 -11.2792 -1.7773 -1.7773 -1.6868 -1.6868 1.1728 1.1728 1.2705 1.2705 1.6489 1.6489 1.7337 1.7337 12.0541 12.0541 12.0742 12.0742 14.6038 14.6038 14.6094 14.6094 k = 0.3151 0.1819 0.1876 ( 1210 PWs) bands (ev): -11.3089 -11.3089 -11.2124 -11.2124 -1.9198 -1.9198 -1.8292 -1.8292 1.1246 1.1246 1.2223 1.2223 1.7415 1.7415 1.8268 1.8268 11.9381 11.9381 11.9632 11.9632 14.5849 14.5849 14.5965 14.5965 k = 0.3219 0.1859 0.1876 ( 1210 PWs) bands (ev): -11.2418 -11.2418 -11.1452 -11.1452 -2.0605 -2.0605 -1.9699 -1.9699 1.0778 1.0778 1.1754 1.1754 1.8351 1.8351 1.9208 1.9208 11.8175 11.8175 11.8470 11.8470 14.5691 14.5691 14.5866 14.5866 k = 0.3288 0.1898 0.1876 ( 1216 PWs) bands (ev): -11.1744 -11.1744 -11.0777 -11.0777 -2.1994 -2.1994 -2.1088 -2.1088 1.0323 1.0323 1.1299 1.1299 1.9293 1.9293 2.0156 2.0156 11.6930 11.6930 11.7266 11.7266 14.5560 14.5560 14.5791 14.5791 k = 0.3356 0.1938 0.1876 ( 1218 PWs) bands (ev): -11.1069 -11.1069 -11.0101 -11.0101 -2.3360 -2.3360 -2.2454 -2.2454 0.9883 0.9883 1.0859 1.0859 2.0241 2.0241 2.1109 2.1109 11.5655 11.5655 11.6029 11.6029 14.5451 14.5451 14.5735 14.5735 k = 0.3425 0.1977 0.1876 ( 1218 PWs) bands (ev): -11.0394 -11.0394 -10.9425 -10.9425 -2.4703 -2.4703 -2.3798 -2.3798 0.9459 0.9459 1.0434 1.0434 2.1193 2.1193 2.2066 2.2066 11.4360 11.4360 11.4766 11.4766 14.5360 14.5360 14.5694 14.5694 k = 0.3493 0.2017 0.1876 ( 1212 PWs) bands (ev): -10.9721 -10.9721 -10.8750 -10.8750 -2.6020 -2.6020 -2.5115 -2.5115 0.9050 0.9050 1.0025 1.0025 2.2148 2.2148 2.3025 2.3025 11.3049 11.3049 11.3485 11.3485 14.5285 14.5285 14.5665 14.5665 k = 0.3562 0.2056 0.1876 ( 1212 PWs) bands (ev): -10.9051 -10.9051 -10.8079 -10.8079 -2.7310 -2.7310 -2.6405 -2.6405 0.8657 0.8657 0.9632 0.9632 2.3102 2.3102 2.3983 2.3983 11.1732 11.1732 11.2193 11.2193 14.5221 14.5221 14.5644 14.5644 k = 0.3630 0.2096 0.1876 ( 1208 PWs) bands (ev): -10.8385 -10.8385 -10.7412 -10.7412 -2.8568 -2.8568 -2.7665 -2.7665 0.8280 0.8280 0.9254 0.9254 2.4053 2.4053 2.4940 2.4940 11.0414 11.0414 11.0898 11.0898 14.5166 14.5166 14.5629 14.5629 k = 0.3699 0.2135 0.1876 ( 1204 PWs) bands (ev): -10.7727 -10.7727 -10.6753 -10.6753 -2.9794 -2.9794 -2.8892 -2.8892 0.7919 0.7919 0.8893 0.8893 2.5000 2.5000 2.5891 2.5891 10.9101 10.9101 10.9604 10.9604 14.5119 14.5119 14.5618 14.5618 k = 0.3767 0.2175 0.1876 ( 1204 PWs) bands (ev): -10.7078 -10.7078 -10.6102 -10.6102 -3.0985 -3.0985 -3.0083 -3.0083 0.7575 0.7575 0.8549 0.8549 2.5938 2.5938 2.6834 2.6834 10.7800 10.7800 10.8320 10.8320 14.5078 14.5078 14.5610 14.5610 k = 0.3836 0.2214 0.1876 ( 1204 PWs) bands (ev): -10.6439 -10.6439 -10.5462 -10.5462 -3.2138 -3.2138 -3.1237 -3.1237 0.7248 0.7248 0.8222 0.8222 2.6865 2.6865 2.7766 2.7766 10.6517 10.6517 10.7051 10.7051 14.5042 14.5042 14.5604 14.5604 k = 0.3904 0.2254 0.1876 ( 1204 PWs) bands (ev): -10.5815 -10.5815 -10.4836 -10.4836 -3.3250 -3.3250 -3.2350 -3.2350 0.6939 0.6939 0.7912 0.7912 2.7778 2.7778 2.8684 2.8684 10.5257 10.5257 10.5803 10.5803 14.5009 14.5009 14.5600 14.5600 k = 0.3973 0.2294 0.1876 ( 1212 PWs) bands (ev): -10.5206 -10.5206 -10.4226 -10.4226 -3.4318 -3.4318 -3.3420 -3.3420 0.6646 0.6646 0.7619 0.7619 2.8673 2.8673 2.9584 2.9584 10.4027 10.4027 10.4583 10.4583 14.4980 14.4980 14.5595 14.5595 k = 0.4041 0.2333 0.1876 ( 1212 PWs) bands (ev): -10.4616 -10.4616 -10.3635 -10.3635 -3.5340 -3.5340 -3.4443 -3.4443 0.6372 0.6372 0.7345 0.7345 2.9546 2.9546 3.0462 3.0462 10.2832 10.2832 10.3397 10.3397 14.4953 14.4953 14.5591 14.5591 k = 0.4110 0.2373 0.1876 ( 1216 PWs) bands (ev): -10.4047 -10.4047 -10.3065 -10.3065 -3.6312 -3.6312 -3.5416 -3.5416 0.6116 0.6116 0.7089 0.7089 3.0393 3.0393 3.1314 3.1314 10.1679 10.1679 10.2251 10.2251 14.4929 14.4929 14.5587 14.5587 k = 0.4178 0.2412 0.1876 ( 1218 PWs) bands (ev): -10.3503 -10.3503 -10.2519 -10.2519 -3.7231 -3.7231 -3.6336 -3.6336 0.5878 0.5878 0.6851 0.6851 3.1209 3.1209 3.2135 3.2135 10.0574 10.0574 10.1151 10.1151 14.4906 14.4906 14.5583 14.5583 k = 0.4247 0.2452 0.1876 ( 1214 PWs) bands (ev): -10.2987 -10.2987 -10.2001 -10.2001 -3.8093 -3.8093 -3.7199 -3.7199 0.5658 0.5658 0.6631 0.6631 3.1989 3.1989 3.2921 3.2921 9.9523 9.9523 10.0104 10.0104 14.4886 14.4886 14.5579 14.5579 k = 0.4315 0.2491 0.1876 ( 1214 PWs) bands (ev): -10.2501 -10.2501 -10.1514 -10.1514 -3.8895 -3.8895 -3.8003 -3.8003 0.5457 0.5457 0.6430 0.6430 3.2729 3.2729 3.3665 3.3665 9.8533 9.8533 9.9117 9.9117 14.4867 14.4867 14.5575 14.5575 k = 0.4384 0.2531 0.1876 ( 1218 PWs) bands (ev): -10.2048 -10.2048 -10.1061 -10.1061 -3.9634 -3.9634 -3.8743 -3.8743 0.5275 0.5275 0.6247 0.6247 3.3422 3.3422 3.4363 3.4363 9.7610 9.7610 9.8197 9.8197 14.4850 14.4850 14.5571 14.5571 k = 0.4452 0.2570 0.1876 ( 1218 PWs) bands (ev): -10.1633 -10.1633 -10.0644 -10.0644 -4.0307 -4.0307 -3.9417 -3.9417 0.5111 0.5111 0.6084 0.6084 3.4062 3.4062 3.5008 3.5008 9.6761 9.6761 9.7349 9.7349 14.4834 14.4834 14.5567 14.5567 k = 0.4521 0.2610 0.1876 ( 1222 PWs) bands (ev): -10.1258 -10.1258 -10.0268 -10.0268 -4.0910 -4.0910 -4.0021 -4.0021 0.4967 0.4967 0.5939 0.5939 3.4645 3.4645 3.5595 3.5595 9.5993 9.5993 9.6582 9.6582 14.4821 14.4821 14.5562 14.5562 k = 0.4589 0.2649 0.1876 ( 1222 PWs) bands (ev): -10.0925 -10.0925 -9.9935 -9.9935 -4.1440 -4.1440 -4.0552 -4.0552 0.4841 0.4841 0.5814 0.5814 3.5165 3.5165 3.6119 3.6119 9.5311 9.5311 9.5900 9.5900 14.4809 14.4809 14.5559 14.5559 k = 0.4658 0.2689 0.1876 ( 1222 PWs) bands (ev): -10.0639 -10.0639 -9.9647 -9.9647 -4.1894 -4.1894 -4.1006 -4.1006 0.4735 0.4735 0.5707 0.5707 3.5615 3.5615 3.6573 3.6573 9.4722 9.4722 9.5312 9.5312 14.4798 14.4798 14.5555 14.5555 k = 0.4726 0.2729 0.1876 ( 1226 PWs) bands (ev): -10.0401 -10.0401 -9.9408 -9.9408 -4.2269 -4.2269 -4.1382 -4.1382 0.4648 0.4648 0.5620 0.5620 3.5992 3.5992 3.6952 3.6952 9.4232 9.4232 9.4821 9.4821 14.4790 14.4790 14.5552 14.5552 k = 0.4795 0.2768 0.1876 ( 1222 PWs) bands (ev): -10.0213 -10.0213 -9.9220 -9.9220 -4.2563 -4.2563 -4.1677 -4.1677 0.4580 0.4580 0.5552 0.5552 3.6289 3.6289 3.7252 3.7252 9.3844 9.3844 9.4434 9.4434 14.4783 14.4783 14.5550 14.5550 k = 0.4863 0.2808 0.1876 ( 1224 PWs) bands (ev): -10.0078 -10.0078 -9.9084 -9.9084 -4.2775 -4.2775 -4.1889 -4.1889 0.4532 0.4532 0.5504 0.5504 3.6504 3.6504 3.7469 3.7469 9.3565 9.3565 9.4154 9.4154 14.4778 14.4778 14.5548 14.5548 k = 0.4932 0.2847 0.1876 ( 1220 PWs) bands (ev): -9.9996 -9.9996 -9.9002 -9.9002 -4.2903 -4.2903 -4.2017 -4.2017 0.4503 0.4503 0.5475 0.5475 3.6635 3.6635 3.7601 3.7601 9.3396 9.3396 9.3985 9.3985 14.4776 14.4776 14.5548 14.5548 k = 0.5000 0.2887 0.1876 ( 1224 PWs) bands (ev): -9.9968 -9.9968 -9.8975 -9.8975 -4.2945 -4.2945 -4.2060 -4.2060 0.4493 0.4493 0.5465 0.5465 3.6679 3.6679 3.7645 3.7645 9.3339 9.3339 9.3928 9.3928 14.4775 14.4775 14.5547 14.5547 k = 0.5000 0.2887 0.1876 ( 1224 PWs) bands (ev): -9.9968 -9.9968 -9.8975 -9.8975 -4.2945 -4.2945 -4.2060 -4.2060 0.4493 0.4493 0.5465 0.5465 3.6679 3.6679 3.7645 3.7645 9.3339 9.3339 9.3928 9.3928 14.4775 14.4775 14.5547 14.5547 k = 0.4960 0.2955 0.1876 ( 1222 PWs) bands (ev): -9.9962 -9.9962 -9.8969 -9.8968 -4.2938 -4.2938 -4.2052 -4.2052 0.4456 0.4456 0.5428 0.5428 3.6687 3.6687 3.7654 3.7654 9.3342 9.3342 9.3931 9.3931 14.4826 14.4827 14.5600 14.5601 k = 0.4921 0.3024 0.1876 ( 1218 PWs) bands (ev): -9.9944 -9.9944 -9.8951 -9.8950 -4.2916 -4.2916 -4.2030 -4.2030 0.4343 0.4344 0.5315 0.5316 3.6715 3.6715 3.7681 3.7681 9.3351 9.3351 9.3940 9.3940 14.4981 14.4983 14.5760 14.5761 k = 0.4881 0.3093 0.1876 ( 1218 PWs) bands (ev): -9.9914 -9.9914 -9.8920 -9.8920 -4.2879 -4.2879 -4.1994 -4.1993 0.4156 0.4158 0.5127 0.5129 3.6760 3.6760 3.7726 3.7726 9.3365 9.3365 9.3955 9.3955 14.5239 14.5241 14.6025 14.6027 k = 0.4841 0.3162 0.1876 ( 1224 PWs) bands (ev): -9.9872 -9.9871 -9.8878 -9.8877 -4.2829 -4.2828 -4.1943 -4.1942 0.3896 0.3899 0.4866 0.4869 3.6822 3.6822 3.7788 3.7788 9.3384 9.3385 9.3976 9.3976 14.5597 14.5599 14.6394 14.6397 k = 0.4802 0.3230 0.1876 ( 1224 PWs) bands (ev): -9.9818 -9.9817 -9.8824 -9.8823 -4.2763 -4.2762 -4.1877 -4.1876 0.3565 0.3568 0.4534 0.4537 3.6902 3.6902 3.7868 3.7869 9.3409 9.3409 9.4002 9.4002 14.6053 14.6056 14.6866 14.6869 k = 0.4762 0.3299 0.1876 ( 1224 PWs) bands (ev): -9.9752 -9.9751 -9.8758 -9.8757 -4.2683 -4.2682 -4.1797 -4.1796 0.3165 0.3168 0.4132 0.4136 3.7000 3.7000 3.7966 3.7966 9.3438 9.3438 9.4033 9.4034 14.6604 14.6608 14.7437 14.7441 k = 0.4722 0.3368 0.1876 ( 1220 PWs) bands (ev): -9.9675 -9.9674 -9.8681 -9.8680 -4.2588 -4.2586 -4.1702 -4.1700 0.2698 0.2702 0.3664 0.3669 3.7115 3.7115 3.8081 3.8081 9.3472 9.3472 9.4069 9.4069 14.7247 14.7252 14.8105 14.8110 k = 0.4683 0.3437 0.1876 ( 1220 PWs) bands (ev): -9.9586 -9.9585 -9.8592 -9.8591 -4.2478 -4.2477 -4.1592 -4.1590 0.2166 0.2172 0.3132 0.3137 3.7247 3.7247 3.8214 3.8214 9.3509 9.3509 9.4109 9.4109 14.7977 14.7983 14.8865 14.8871 k = 0.4643 0.3505 0.1876 ( 1220 PWs) bands (ev): -9.9487 -9.9485 -9.8492 -9.8490 -4.2355 -4.2353 -4.1468 -4.1466 0.1574 0.1580 0.2537 0.2543 3.7396 3.7396 3.8363 3.8363 9.3550 9.3550 9.4152 9.4152 14.8789 14.8796 14.9715 14.9722 k = 0.4603 0.3574 0.1876 ( 1220 PWs) bands (ev): -9.9376 -9.9374 -9.8381 -9.8379 -4.2216 -4.2214 -4.1330 -4.1327 0.0924 0.0930 0.1885 0.1892 3.7561 3.7561 3.8528 3.8529 9.3592 9.3593 9.4198 9.4198 14.9677 14.9685 15.0648 15.0657 k = 0.4563 0.3643 0.1876 ( 1222 PWs) bands (ev): -9.9255 -9.9253 -9.8260 -9.8258 -4.2064 -4.2062 -4.1177 -4.1174 0.0219 0.0226 0.1178 0.1186 3.7742 3.7742 3.8710 3.8710 9.3637 9.3637 9.4245 9.4245 15.0634 15.0643 15.1662 15.1671 k = 0.4524 0.3712 0.1876 ( 1212 PWs) bands (ev): -9.9123 -9.9121 -9.8128 -9.8126 -4.1897 -4.1894 -4.1009 -4.1007 -0.0536 -0.0528 0.0422 0.0430 3.7939 3.7939 3.8908 3.8908 9.3682 9.3683 9.4294 9.4294 15.1653 15.1663 15.2749 15.2759 k = 0.4484 0.3780 0.1876 ( 1208 PWs) bands (ev): -9.8982 -9.8979 -9.7986 -9.7984 -4.1715 -4.1712 -4.0828 -4.0825 -0.1338 -0.1329 -0.0382 -0.0373 3.8151 3.8151 3.9121 3.9121 9.3728 9.3728 9.4343 9.4343 15.2723 15.2735 15.3904 15.3915 k = 0.4444 0.3849 0.1876 ( 1208 PWs) bands (ev): -9.8831 -9.8828 -9.7835 -9.7833 -4.1520 -4.1517 -4.0632 -4.0629 -0.2183 -0.2174 -0.1229 -0.1220 3.8377 3.8377 3.9348 3.9348 9.3773 9.3773 9.4391 9.4391 15.3834 15.3847 15.5119 15.5132 k = 0.4405 0.3918 0.1876 ( 1204 PWs) bands (ev): -9.8671 -9.8668 -9.7675 -9.7672 -4.1310 -4.1307 -4.0422 -4.0418 -0.3067 -0.3057 -0.2116 -0.2106 3.8617 3.8618 3.9589 3.9589 9.3816 9.3816 9.4438 9.4438 15.4974 15.4989 15.6389 15.6403 k = 0.4365 0.3986 0.1876 ( 1208 PWs) bands (ev): -9.8503 -9.8500 -9.7506 -9.7503 -4.1087 -4.1083 -4.0198 -4.0194 -0.3987 -0.3977 -0.3038 -0.3027 3.8871 3.8871 3.9844 3.9844 9.3856 9.3856 9.4482 9.4482 15.6127 15.6144 15.7703 15.7719 k = 0.4325 0.4055 0.1876 ( 1216 PWs) bands (ev): -9.8326 -9.8323 -9.7330 -9.7327 -4.0850 -4.0846 -3.9961 -3.9956 -0.4939 -0.4927 -0.3991 -0.3980 3.9137 3.9137 4.0111 4.0112 9.3892 9.3893 9.4522 9.4522 15.7275 15.7294 15.9054 15.9072 k = 0.4286 0.4124 0.1876 ( 1220 PWs) bands (ev): -9.8143 -9.8140 -9.7146 -9.7143 -4.0600 -4.0595 -3.9710 -3.9705 -0.5917 -0.5905 -0.4972 -0.4959 3.9414 3.9415 4.0391 4.0391 9.3924 9.3924 9.4557 9.4558 15.8398 15.8420 16.0430 16.0451 k = 0.4246 0.4193 0.1876 ( 1220 PWs) bands (ev): -9.7953 -9.7949 -9.6955 -9.6952 -4.0336 -4.0330 -3.9445 -3.9440 -0.6918 -0.6905 -0.5975 -0.5962 3.9703 3.9704 4.0682 4.0682 9.3950 9.3950 9.4587 9.4588 15.9472 15.9497 16.1820 16.1842 k = 0.4206 0.4261 0.1876 ( 1220 PWs) bands (ev): -9.7756 -9.7753 -9.6758 -9.6755 -4.0058 -4.0052 -3.9167 -3.9161 -0.7939 -0.7925 -0.6997 -0.6984 4.0003 4.0003 4.0983 4.0983 9.3969 9.3970 9.4610 9.4611 16.0470 16.0497 16.3208 16.3232 k = 0.4167 0.4330 0.1876 ( 1224 PWs) bands (ev): -9.7555 -9.7551 -9.6557 -9.6553 -3.9768 -3.9761 -3.8876 -3.8870 -0.8975 -0.8960 -0.8036 -0.8021 4.0311 4.0311 4.1293 4.1293 9.3981 9.3982 9.4626 9.4626 16.1363 16.1393 16.4574 16.4600 k = 0.4127 0.4399 0.1876 ( 1226 PWs) bands (ev): -9.7349 -9.7345 -9.6350 -9.6346 -3.9465 -3.9457 -3.8573 -3.8566 -1.0023 -1.0007 -0.9086 -0.9070 4.0627 4.0628 4.1612 4.1612 9.3984 9.3985 9.4633 9.4633 16.2126 16.2158 16.5894 16.5923 k = 0.4087 0.4468 0.1876 ( 1226 PWs) bands (ev): -9.7140 -9.7136 -9.6141 -9.6137 -3.9149 -3.9141 -3.8257 -3.8249 -1.1078 -1.1061 -1.0142 -1.0126 4.0951 4.0951 4.1937 4.1937 9.3978 9.3979 9.4630 9.4631 16.2738 16.2772 16.7137 16.7168 k = 0.4048 0.4536 0.1876 ( 1230 PWs) bands (ev): -9.6928 -9.6924 -9.5928 -9.5924 -3.8822 -3.8813 -3.7929 -3.7920 -1.2136 -1.2118 -1.1203 -1.1185 4.1279 4.1279 4.2268 4.2268 9.3962 9.3962 9.4618 9.4618 16.3190 16.3225 16.8259 16.8290 k = 0.4008 0.4605 0.1876 ( 1226 PWs) bands (ev): -9.6715 -9.6710 -9.5714 -9.5710 -3.8482 -3.8473 -3.7589 -3.7579 -1.3194 -1.3175 -1.2263 -1.2244 4.1611 4.1612 4.2603 4.2603 9.3935 9.3935 9.4594 9.4594 16.3485 16.3521 16.9205 16.9236 k = 0.3968 0.4674 0.1876 ( 1226 PWs) bands (ev): -9.6501 -9.6496 -9.5500 -9.5496 -3.8132 -3.8122 -3.7238 -3.7227 -1.4248 -1.4228 -1.3319 -1.3298 4.1946 4.1946 4.2940 4.2941 9.3897 9.3897 9.4560 9.4560 16.3635 16.3671 16.9916 16.9944 k = 0.3929 0.4743 0.1876 ( 1226 PWs) bands (ev): -9.6288 -9.6283 -9.5287 -9.5282 -3.7772 -3.7761 -3.6877 -3.6865 -1.5293 -1.5272 -1.4366 -1.4344 4.2281 4.2282 4.3278 4.3279 9.3848 9.3848 9.4513 9.4514 16.3662 16.3698 17.0349 17.0373 k = 0.3889 0.4811 0.1876 ( 1226 PWs) bands (ev): -9.6077 -9.6072 -9.5075 -9.5070 -3.7403 -3.7390 -3.6507 -3.6494 -1.6326 -1.6303 -1.5401 -1.5378 4.2615 4.2615 4.3615 4.3615 9.3787 9.3788 9.4456 9.4456 16.3589 16.3625 17.0508 17.0527 k = 0.3849 0.4880 0.1876 ( 1226 PWs) bands (ev): -9.5869 -9.5864 -9.4867 -9.4862 -3.7025 -3.7011 -3.6129 -3.6114 -1.7342 -1.7318 -1.6419 -1.6394 4.2945 4.2946 4.3949 4.3949 9.3716 9.3716 9.4387 9.4387 16.3441 16.3475 17.0442 17.0456 k = 0.3810 0.4949 0.1876 ( 1230 PWs) bands (ev): -9.5666 -9.5661 -9.4664 -9.4659 -3.6641 -3.6625 -3.5744 -3.5728 -1.8338 -1.8311 -1.7416 -1.7389 4.3270 4.3270 4.4276 4.4276 9.3634 9.3634 9.4308 9.4308 16.3238 16.3272 17.0219 17.0229 k = 0.3770 0.5017 0.1876 ( 1230 PWs) bands (ev): -9.5469 -9.5464 -9.4466 -9.4461 -3.6252 -3.6234 -3.5354 -3.5336 -1.9306 -1.9277 -1.8386 -1.8357 4.3586 4.3587 4.4596 4.4596 9.3543 9.3543 9.4219 9.4219 16.3001 16.3034 16.9903 16.9910 k = 0.3730 0.5086 0.1876 ( 1230 PWs) bands (ev): -9.5281 -9.5275 -9.4277 -9.4272 -3.5860 -3.5840 -3.4962 -3.4942 -2.0242 -2.0211 -1.9324 -1.9293 4.3892 4.3893 4.4904 4.4904 9.3444 9.3444 9.4122 9.4122 16.2745 16.2777 16.9541 16.9546 k = 0.3690 0.5155 0.1876 ( 1230 PWs) bands (ev): -9.5101 -9.5096 -9.4097 -9.4092 -3.5469 -3.5446 -3.4570 -3.4547 -2.1141 -2.1107 -2.0224 -2.0190 4.4185 4.4185 4.5200 4.5200 9.3338 9.3339 9.4018 9.4018 16.2484 16.2516 16.9165 16.9168 k = 0.3651 0.5224 0.1876 ( 1230 PWs) bands (ev): -9.4933 -9.4927 -9.3928 -9.3923 -3.5082 -3.5057 -3.4182 -3.4157 -2.1994 -2.1957 -2.1079 -2.1042 4.4460 4.4461 4.5478 4.5478 9.3229 9.3230 9.3910 9.3910 16.2228 16.2259 16.8797 16.8799 k = 0.3611 0.5292 0.1876 ( 1234 PWs) bands (ev): -9.4777 -9.4772 -9.3772 -9.3767 -3.4705 -3.4676 -3.3804 -3.3776 -2.2794 -2.2754 -2.1881 -2.1841 4.4717 4.4717 4.5737 4.5737 9.3119 9.3120 9.3801 9.3801 16.1987 16.2018 16.8452 16.8454 k = 0.3571 0.5361 0.1876 ( 1230 PWs) bands (ev): -9.4636 -9.4631 -9.3631 -9.3626 -3.4345 -3.4312 -3.3443 -3.3411 -2.3532 -2.3488 -2.2619 -2.2575 4.4951 4.4951 4.5974 4.5974 9.3011 9.3011 9.3693 9.3693 16.1768 16.1798 16.8142 16.8143 k = 0.3532 0.5430 0.1876 ( 1232 PWs) bands (ev): -9.4512 -9.4507 -9.3507 -9.3501 -3.4009 -3.3973 -3.3107 -3.3071 -2.4194 -2.4147 -2.3283 -2.3236 4.5158 4.5158 4.6183 4.6183 9.2907 9.2908 9.3590 9.3591 16.1575 16.1605 16.7872 16.7873 k = 0.3492 0.5499 0.1876 ( 1232 PWs) bands (ev): -9.4406 -9.4401 -9.3400 -9.3395 -3.3711 -3.3670 -3.2808 -3.2767 -2.4768 -2.4716 -2.3858 -2.3806 4.5335 4.5335 4.6362 4.6362 9.2813 9.2814 9.3496 9.3497 16.1414 16.1443 16.7648 16.7649 k = 0.3452 0.5567 0.1876 ( 1236 PWs) bands (ev): -9.4321 -9.4315 -9.3315 -9.3309 -3.3461 -3.3416 -3.2558 -3.2513 -2.5237 -2.5180 -2.4328 -2.4271 4.5479 4.5479 4.6508 4.6508 9.2732 9.2732 9.3416 9.3416 16.1286 16.1315 16.7473 16.7473 k = 0.3413 0.5636 0.1876 ( 1236 PWs) bands (ev): -9.4258 -9.4252 -9.3251 -9.3246 -3.3275 -3.3226 -3.2370 -3.2322 -2.5584 -2.5524 -2.4676 -2.4616 4.5586 4.5586 4.6616 4.6616 9.2668 9.2669 9.3352 9.3352 16.1195 16.1224 16.7349 16.7349 k = 0.3373 0.5705 0.1876 ( 1228 PWs) bands (ev): -9.4218 -9.4213 -9.3212 -9.3206 -3.3161 -3.3110 -3.2256 -3.2205 -2.5796 -2.5733 -2.4888 -2.4825 4.5654 4.5654 4.6684 4.6685 9.2627 9.2627 9.3310 9.3310 16.1140 16.1169 16.7275 16.7275 k = 0.3333 0.5774 0.1876 ( 1236 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3124 -3.3072 -3.2219 -3.2167 -2.5867 -2.5803 -2.4959 -2.4896 4.5676 4.5677 4.6707 4.6707 9.2612 9.2612 9.3296 9.3296 16.1122 16.1150 16.7250 16.7250 k = 0.3333 0.5774 0.1876 ( 1236 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3124 -3.3072 -3.2219 -3.2167 -2.5867 -2.5803 -2.4959 -2.4896 4.5676 4.5677 4.6707 4.6707 9.2612 9.2612 9.3296 9.3296 16.1122 16.1150 16.7250 16.7250 k = 0.3294 0.5705 0.1876 ( 1232 PWs) bands (ev): -9.4219 -9.4213 -9.3212 -9.3207 -3.3157 -3.3106 -3.2253 -3.2202 -2.5799 -2.5736 -2.4891 -2.4829 4.5653 4.5653 4.6683 4.6683 9.2628 9.2629 9.3312 9.3312 16.1140 16.1168 16.7274 16.7274 k = 0.3254 0.5636 0.1876 ( 1240 PWs) bands (ev): -9.4262 -9.4256 -9.3256 -9.3250 -3.3247 -3.3198 -3.2343 -3.2294 -2.5606 -2.5546 -2.4698 -2.4638 4.5578 4.5578 4.6608 4.6608 9.2680 9.2681 9.3364 9.3364 16.1191 16.1220 16.7342 16.7342 k = 0.3214 0.5567 0.1876 ( 1240 PWs) bands (ev): -9.4335 -9.4330 -9.3329 -9.3324 -3.3374 -3.3328 -3.2470 -3.2424 -2.5306 -2.5248 -2.4397 -2.4340 4.5452 4.5453 4.6481 4.6481 9.2772 9.2772 9.3456 9.3456 16.1276 16.1305 16.7452 16.7452 k = 0.3175 0.5499 0.1876 ( 1240 PWs) bands (ev): -9.4441 -9.4435 -9.3435 -9.3429 -3.3516 -3.3474 -3.2613 -3.2570 -2.4917 -2.4863 -2.4008 -2.3954 4.5273 4.5273 4.6299 4.6299 9.2907 9.2907 9.3591 9.3592 16.1389 16.1418 16.7598 16.7598 k = 0.3135 0.5430 0.1876 ( 1236 PWs) bands (ev): -9.4579 -9.4573 -9.3573 -9.3568 -3.3657 -3.3618 -3.2754 -3.2714 -2.4458 -2.4407 -2.3547 -2.3497 4.5038 4.5039 4.6062 4.6062 9.3089 9.3089 9.3774 9.3774 16.1529 16.1558 16.7773 16.7774 k = 0.3095 0.5361 0.1876 ( 1236 PWs) bands (ev): -9.4750 -9.4745 -9.3746 -9.3740 -3.3782 -3.3745 -3.2878 -3.2842 -2.3941 -2.3893 -2.3029 -2.2982 4.4747 4.4748 4.5768 4.5768 9.3320 9.3321 9.4006 9.4006 16.1690 16.1719 16.7972 16.7973 k = 0.3056 0.5292 0.1876 ( 1232 PWs) bands (ev): -9.4956 -9.4951 -9.3952 -9.3947 -3.3878 -3.3845 -3.2975 -3.2941 -2.3377 -2.3332 -2.2465 -2.2420 4.4400 4.4400 4.5416 4.5417 9.3603 9.3604 9.4290 9.4290 16.1868 16.1898 16.8184 16.8186 k = 0.3016 0.5224 0.1876 ( 1236 PWs) bands (ev): -9.5196 -9.5191 -9.4193 -9.4188 -3.3938 -3.3907 -3.3035 -3.3004 -2.2774 -2.2732 -2.1861 -2.1819 4.3996 4.3996 4.5008 4.5008 9.3940 9.3940 9.4628 9.4628 16.2058 16.2089 16.8400 16.8403 k = 0.2976 0.5155 0.1876 ( 1236 PWs) bands (ev): -9.5471 -9.5466 -9.4469 -9.4463 -3.3956 -3.3927 -3.3052 -3.3023 -2.2139 -2.2099 -2.1225 -2.1185 4.3537 4.3537 4.4544 4.4544 9.4331 9.4331 9.5020 9.5020 16.2256 16.2287 16.8609 16.8613 k = 0.2937 0.5086 0.1876 ( 1236 PWs) bands (ev): -9.5780 -9.5775 -9.4779 -9.4774 -3.3926 -3.3899 -3.3022 -3.2995 -2.1475 -2.1437 -2.0560 -2.0522 4.3024 4.3025 4.4026 4.4026 9.4776 9.4777 9.5467 9.5467 16.2454 16.2485 16.8797 16.8803 k = 0.2897 0.5017 0.1876 ( 1232 PWs) bands (ev): -9.6123 -9.6118 -9.5123 -9.5118 -3.3846 -3.3820 -3.2942 -3.2916 -2.0786 -2.0749 -1.9870 -1.9834 4.2459 4.2460 4.3455 4.3456 9.5276 9.5277 9.5968 9.5968 16.2647 16.2678 16.8953 16.8960 k = 0.2857 0.4949 0.1876 ( 1228 PWs) bands (ev): -9.6499 -9.6495 -9.5500 -9.5495 -3.3713 -3.3689 -3.2809 -3.2784 -2.0074 -2.0039 -1.9157 -1.9123 4.1845 4.1845 4.2835 4.2835 9.5830 9.5831 9.6523 9.6523 16.2828 16.2860 16.9061 16.9070 k = 0.2817 0.4880 0.1876 ( 1232 PWs) bands (ev): -9.6908 -9.6903 -9.5909 -9.5905 -3.3527 -3.3504 -3.2622 -3.2599 -1.9343 -1.9310 -1.8425 -1.8392 4.1183 4.1183 4.2166 4.2167 9.6437 9.6438 9.7131 9.7131 16.2990 16.3023 16.9110 16.9122 k = 0.2778 0.4811 0.1876 ( 1230 PWs) bands (ev): -9.7347 -9.7343 -9.6350 -9.6345 -3.3287 -3.3265 -3.2381 -3.2359 -1.8593 -1.8561 -1.7674 -1.7642 4.0477 4.0477 4.1454 4.1454 9.7095 9.7096 9.7789 9.7790 16.3129 16.3162 16.9090 16.9103 k = 0.2738 0.4743 0.1876 ( 1230 PWs) bands (ev): -9.7816 -9.7812 -9.6820 -9.6816 -3.2992 -3.2971 -3.2086 -3.2065 -1.7826 -1.7795 -1.6906 -1.6876 3.9729 3.9730 4.0700 4.0700 9.7803 9.7804 9.8497 9.8498 16.3236 16.3270 16.8992 16.9008 k = 0.2698 0.4674 0.1876 ( 1232 PWs) bands (ev): -9.8314 -9.8309 -9.7319 -9.7315 -3.2644 -3.2624 -3.1737 -3.1717 -1.7043 -1.7014 -1.6123 -1.6093 3.8943 3.8944 3.9907 3.9907 9.8559 9.8559 9.9253 9.9253 16.3307 16.3341 16.8814 16.8833 k = 0.2659 0.4605 0.1876 ( 1236 PWs) bands (ev): -9.8837 -9.8833 -9.7844 -9.7840 -3.2243 -3.2224 -3.1336 -3.1317 -1.6246 -1.6217 -1.5324 -1.5296 3.8123 3.8123 3.9080 3.9080 9.9359 9.9360 10.0052 10.0052 16.3336 16.3369 16.8555 16.8576 k = 0.2619 0.4536 0.1876 ( 1232 PWs) bands (ev): -9.9386 -9.9382 -9.8394 -9.8390 -3.1790 -3.1772 -3.0882 -3.0863 -1.5434 -1.5406 -1.4512 -1.4484 3.7272 3.7272 3.8222 3.8222 10.0203 10.0204 10.0895 10.0895 16.3319 16.3352 16.8219 16.8242 k = 0.2579 0.4468 0.1876 ( 1232 PWs) bands (ev): -9.9958 -9.9954 -9.8967 -9.8964 -3.1287 -3.1269 -3.0377 -3.0359 -1.4609 -1.4582 -1.3686 -1.3659 3.6391 3.6392 3.7335 3.7335 10.1088 10.1088 10.1777 10.1777 16.3252 16.3285 16.7812 16.7836 k = 0.2540 0.4399 0.1876 ( 1232 PWs) bands (ev): -10.0550 -10.0547 -9.9562 -9.9558 -3.0734 -3.0716 -2.9824 -2.9806 -1.3771 -1.3745 -1.2847 -1.2821 3.5486 3.5486 3.6423 3.6423 10.2010 10.2010 10.2696 10.2696 16.3133 16.3166 16.7340 16.7365 k = 0.2500 0.4330 0.1876 ( 1228 PWs) bands (ev): -10.1163 -10.1159 -10.0175 -10.0172 -3.0133 -3.0116 -2.9222 -2.9205 -1.2922 -1.2896 -1.1996 -1.1971 3.4558 3.4558 3.5488 3.5488 10.2967 10.2967 10.3649 10.3649 16.2962 16.2994 16.6812 16.6838 k = 0.2460 0.4261 0.1876 ( 1228 PWs) bands (ev): -10.1792 -10.1789 -10.0806 -10.0803 -2.9486 -2.9470 -2.8575 -2.8558 -1.2061 -1.2036 -1.1135 -1.1110 3.3611 3.3612 3.4535 3.4535 10.3956 10.3957 10.4634 10.4634 16.2737 16.2768 16.6235 16.6262 k = 0.2421 0.4193 0.1876 ( 1224 PWs) bands (ev): -10.2437 -10.2434 -10.1453 -10.1450 -2.8795 -2.8779 -2.7883 -2.7867 -1.1189 -1.1165 -1.0262 -1.0238 3.2648 3.2648 3.3565 3.3565 10.4976 10.4976 10.5647 10.5647 16.2462 16.2492 16.5619 16.5645 k = 0.2381 0.4124 0.1876 ( 1222 PWs) bands (ev): -10.3096 -10.3093 -10.2113 -10.2110 -2.8061 -2.8045 -2.7148 -2.7132 -1.0307 -1.0283 -0.9379 -0.9356 3.1671 3.1671 3.2582 3.2582 10.6022 10.6023 10.6686 10.6687 16.2137 16.2167 16.4968 16.4995 k = 0.2341 0.4055 0.1876 ( 1222 PWs) bands (ev): -10.3767 -10.3764 -10.2785 -10.2782 -2.7286 -2.7271 -2.6372 -2.6357 -0.9416 -0.9393 -0.8487 -0.8464 3.0683 3.0683 3.1588 3.1588 10.7093 10.7093 10.7748 10.7748 16.1768 16.1796 16.4292 16.4318 k = 0.2302 0.3986 0.1876 ( 1222 PWs) bands (ev): -10.4448 -10.4445 -10.3468 -10.3465 -2.6472 -2.6457 -2.5558 -2.5542 -0.8515 -0.8493 -0.7585 -0.7563 2.9686 2.9686 3.0585 3.0585 10.8184 10.8185 10.8829 10.8829 16.1358 16.1385 16.3595 16.3622 k = 0.2262 0.3918 0.1876 ( 1222 PWs) bands (ev): -10.5137 -10.5134 -10.4159 -10.4156 -2.5620 -2.5605 -2.4705 -2.4690 -0.7606 -0.7584 -0.6676 -0.6654 2.8682 2.8683 2.9575 2.9575 10.9293 10.9294 10.9926 10.9927 16.0913 16.0939 16.2885 16.2911 k = 0.2222 0.3849 0.1876 ( 1226 PWs) bands (ev): -10.5834 -10.5831 -10.4856 -10.4854 -2.4733 -2.4718 -2.3818 -2.3803 -0.6689 -0.6668 -0.5758 -0.5737 2.7674 2.7675 2.8561 2.8561 11.0417 11.0418 11.1036 11.1037 16.0438 16.0463 16.2167 16.2192 k = 0.2183 0.3780 0.1876 ( 1222 PWs) bands (ev): -10.6535 -10.6533 -10.5559 -10.5557 -2.3811 -2.3797 -2.2895 -2.2881 -0.5765 -0.5744 -0.4833 -0.4812 2.6664 2.6665 2.7546 2.7546 11.1553 11.1554 11.2157 11.2157 15.9941 15.9964 16.1446 16.1471 k = 0.2143 0.3712 0.1876 ( 1222 PWs) bands (ev): -10.7241 -10.7239 -10.6266 -10.6264 -2.2857 -2.2842 -2.1940 -2.1926 -0.4833 -0.4813 -0.3901 -0.3880 2.5654 2.5654 2.6529 2.6529 11.2697 11.2697 11.3282 11.3283 15.9426 15.9448 16.0728 16.0752 k = 0.2103 0.3643 0.1876 ( 1218 PWs) bands (ev): -10.7949 -10.7947 -10.6976 -10.6974 -2.1871 -2.1857 -2.0954 -2.0940 -0.3896 -0.3876 -0.2962 -0.2942 2.4644 2.4645 2.5514 2.5514 11.3844 11.3844 11.4409 11.4410 15.8902 15.8922 16.0018 16.0041 k = 0.2063 0.3574 0.1876 ( 1222 PWs) bands (ev): -10.8658 -10.8656 -10.7686 -10.7684 -2.0856 -2.0842 -1.9939 -1.9925 -0.2953 -0.2933 -0.2019 -0.1999 2.3638 2.3638 2.4501 2.4502 11.4991 11.4992 11.5533 11.5534 15.8373 15.8392 15.9320 15.9343 k = 0.2024 0.3505 0.1876 ( 1226 PWs) bands (ev): -10.9367 -10.9365 -10.8397 -10.8395 -1.9813 -1.9800 -1.8896 -1.8883 -0.2005 -0.1986 -0.1070 -0.1052 2.2636 2.2636 2.3494 2.3494 11.6134 11.6135 11.6650 11.6651 15.7848 15.7865 15.8640 15.8663 k = 0.1984 0.3437 0.1876 ( 1226 PWs) bands (ev): -11.0075 -11.0073 -10.9106 -10.9104 -1.8744 -1.8730 -1.7827 -1.7813 -0.1053 -0.1034 -0.0118 -0.0099 2.1640 2.1640 2.2492 2.2492 11.7268 11.7268 11.7755 11.7756 15.7333 15.7349 15.7984 15.8006 k = 0.1944 0.3368 0.1876 ( 1218 PWs) bands (ev): -11.0781 -11.0779 -10.9812 -10.9811 -1.7649 -1.7635 -1.6732 -1.6719 -0.0096 -0.0078 0.0839 0.0857 2.0651 2.0652 2.1497 2.1497 11.8387 11.8388 11.8842 11.8843 15.6835 15.6851 15.7357 15.7378 k = 0.1905 0.3299 0.1876 ( 1218 PWs) bands (ev): -11.1483 -11.1481 -11.0516 -11.0514 -1.6531 -1.6518 -1.5615 -1.5602 0.0862 0.0880 0.1798 0.1815 1.9671 1.9672 2.0511 2.0511 11.9486 11.9487 11.9905 11.9907 15.6362 15.6377 15.6764 15.6784 k = 0.1865 0.3230 0.1876 ( 1220 PWs) bands (ev): -11.2181 -11.2179 -11.1214 -11.1213 -1.5391 -1.5378 -1.4475 -1.4463 0.1824 0.1841 0.2758 0.2775 1.8701 1.8702 1.9534 1.9534 12.0559 12.0559 12.0939 12.0940 15.5922 15.5934 15.6212 15.6232 k = 0.1825 0.3162 0.1876 ( 1220 PWs) bands (ev): -11.2873 -11.2872 -11.1908 -11.1907 -1.4230 -1.4217 -1.3315 -1.3303 0.2786 0.2803 0.3720 0.3736 1.7743 1.7744 1.8568 1.8568 12.1598 12.1599 12.1935 12.1937 15.5520 15.5532 15.5708 15.5727 k = 0.1786 0.3093 0.1876 ( 1220 PWs) bands (ev): -11.3559 -11.3558 -11.2595 -11.2594 -1.3049 -1.3037 -1.2137 -1.2124 0.3749 0.3766 0.4682 0.4698 1.6797 1.6798 1.7614 1.7615 12.2597 12.2597 12.2887 12.2889 15.5167 15.5177 15.5258 15.5277 k = 0.1746 0.3024 0.1876 ( 1216 PWs) bands (ev): -11.4238 -11.4237 -11.3275 -11.3274 -1.1851 -1.1839 -1.0940 -1.0928 0.4713 0.4729 0.5643 0.5658 1.5866 1.5868 1.6674 1.6674 12.3547 12.3547 12.3787 12.3789 15.4868 15.4869 15.4879 15.4889 k = 0.1706 0.2955 0.1876 ( 1220 PWs) bands (ev): -11.4910 -11.4908 -11.3948 -11.3947 -1.0637 -1.0625 -0.9729 -0.9717 0.5675 0.5691 0.6601 0.6615 1.4951 1.4953 1.5747 1.5747 12.4440 12.4440 12.4627 12.4629 15.4552 15.4569 15.4633 15.4641 k = 0.1667 0.2887 0.1876 ( 1216 PWs) bands (ev): -11.5572 -11.5571 -11.4611 -11.4610 -0.9407 -0.9396 -0.8503 -0.8491 0.6635 0.6650 0.7554 0.7567 1.4056 1.4058 1.4836 1.4836 12.5268 12.5268 12.5399 12.5401 15.4312 15.4328 15.4467 15.4474 k = 0.1627 0.2818 0.1876 ( 1216 PWs) bands (ev): -11.6226 -11.6225 -11.5266 -11.5265 -0.8165 -0.8154 -0.7265 -0.7253 0.7592 0.7606 0.8497 0.8509 1.3184 1.3187 1.3941 1.3942 12.6022 12.6022 12.6096 12.6099 15.4155 15.4171 15.4378 15.4384 k = 0.1587 0.2749 0.1876 ( 1212 PWs) bands (ev): -11.6870 -11.6869 -11.5911 -11.5910 -0.6911 -0.6900 -0.6016 -0.6005 0.8543 0.8557 0.9415 0.9425 1.2353 1.2358 1.3066 1.3067 12.6694 12.6694 12.6712 12.6715 15.4090 15.4105 15.4371 15.4375 k = 0.1548 0.2681 0.1876 ( 1208 PWs) bands (ev): -11.7503 -11.7503 -11.6545 -11.6544 -0.5648 -0.5636 -0.4761 -0.4750 0.9485 0.9497 1.0227 1.0229 1.1643 1.1655 1.2214 1.2216 12.7241 12.7244 12.7281 12.7281 15.4120 15.4135 15.4448 15.4451 k = 0.1508 0.2612 0.1876 ( 1200 PWs) bands (ev): -11.8126 -11.8125 -11.7168 -11.7168 -0.4377 -0.4366 -0.3501 -0.3491 1.0299 1.0305 1.0402 1.0412 1.1409 1.1416 1.1678 1.1700 12.7681 12.7685 12.7774 12.7774 15.4250 15.4264 15.4612 15.4614 k = 0.1468 0.2543 0.1876 ( 1196 PWs) bands (ev): -11.8737 -11.8736 -11.7780 -11.7780 -0.3103 -0.3092 -0.2243 -0.2233 0.9664 0.9669 1.0458 1.0463 1.1462 1.1481 1.2463 1.2482 12.8031 12.8034 12.8173 12.8174 15.4480 15.4494 15.4860 15.4860 k = 0.1429 0.2474 0.1876 ( 1192 PWs) bands (ev): -11.9336 -11.9336 -11.8380 -11.8379 -0.1828 -0.1818 -0.0992 -0.0982 0.8939 0.8943 0.9709 0.9712 1.2353 1.2369 1.3357 1.3374 12.8291 12.8295 12.8478 12.8479 15.4808 15.4821 15.5187 15.5188 k = 0.1389 0.2406 0.1876 ( 1196 PWs) bands (ev): -11.9923 -11.9922 -11.8968 -11.8967 -0.0560 -0.0551 0.0238 0.0247 0.8235 0.8239 0.8955 0.8957 1.3269 1.3283 1.4265 1.4280 12.8465 12.8469 12.8691 12.8692 15.5230 15.5242 15.5586 15.5588 k = 0.1349 0.2337 0.1876 ( 1200 PWs) bands (ev): -12.0497 -12.0497 -11.9542 -11.9542 0.0690 0.0700 0.1420 0.1428 0.7593 0.7597 0.8236 0.8238 1.4180 1.4193 1.5172 1.5186 12.8559 12.8563 12.8817 12.8818 15.5738 15.5750 15.6048 15.6051 k = 0.1310 0.2268 0.1876 ( 1204 PWs) bands (ev): -12.1058 -12.1057 -12.0104 -12.0103 0.1900 0.1908 0.2492 0.2498 0.7079 0.7084 0.7578 0.7580 1.5083 1.5096 1.6072 1.6086 12.8578 12.8582 12.8863 12.8864 15.6325 15.6337 15.6560 15.6565 k = 0.1270 0.2199 0.1876 ( 1204 PWs) bands (ev): -12.1605 -12.1605 -12.0652 -12.0651 0.3006 0.3013 0.3297 0.3301 0.6851 0.6858 0.7043 0.7046 1.5976 1.5988 1.6963 1.6976 12.8532 12.8536 12.8837 12.8839 15.6981 15.6992 15.7108 15.7114 k = 0.1230 0.2131 0.1876 ( 1204 PWs) bands (ev): -12.2138 -12.2138 -12.1186 -12.1185 0.3592 0.3593 0.3829 0.3834 0.6811 0.6816 0.7152 0.7161 1.6857 1.6869 1.7844 1.7856 12.8426 12.8430 12.8748 12.8750 15.7673 15.7680 15.7695 15.7705 k = 0.1190 0.2062 0.1876 ( 1206 PWs) bands (ev): -12.2657 -12.2657 -12.1705 -12.1705 0.3392 0.3393 0.4059 0.4061 0.7189 0.7197 0.7964 0.7974 1.7725 1.7736 1.8711 1.8723 12.8271 12.8274 12.8604 12.8606 15.8238 15.8246 15.8455 15.8466 k = 0.1151 0.1993 0.1876 ( 1206 PWs) bands (ev): -12.3162 -12.3161 -12.2210 -12.2210 0.2950 0.2950 0.3774 0.3774 0.8100 0.8109 0.9036 0.9046 1.8579 1.8590 1.9564 1.9576 12.8071 12.8075 12.8413 12.8414 15.8779 15.8789 15.9252 15.9262 k = 0.1111 0.1925 0.1876 ( 1206 PWs) bands (ev): -12.3651 -12.3651 -12.2700 -12.2700 0.2416 0.2416 0.3284 0.3284 0.9229 0.9238 1.0213 1.0222 1.9417 1.9427 2.0403 2.0414 12.7836 12.7840 12.8182 12.8184 15.9275 15.9286 16.0075 16.0085 k = 0.1071 0.1856 0.1876 ( 1210 PWs) bands (ev): -12.4125 -12.4125 -12.3175 -12.3175 0.1853 0.1853 0.2732 0.2732 1.0434 1.0443 1.1432 1.1441 2.0239 2.0249 2.1225 2.1235 12.7571 12.7574 12.7920 12.7922 15.9707 15.9719 16.0913 16.0924 k = 0.1032 0.1787 0.1876 ( 1210 PWs) bands (ev): -12.4584 -12.4584 -12.3635 -12.3634 0.1284 0.1284 0.2165 0.2165 1.1666 1.1674 1.2669 1.2677 2.1043 2.1052 2.2029 2.2039 12.7282 12.7285 12.7632 12.7634 16.0061 16.0073 16.1758 16.1769 k = 0.0992 0.1718 0.1876 ( 1206 PWs) bands (ev): -12.5028 -12.5028 -12.4078 -12.4078 0.0721 0.0721 0.1600 0.1600 1.2906 1.2914 1.3909 1.3918 2.1828 2.1837 2.2815 2.2824 12.6974 12.6977 12.7324 12.7325 16.0334 16.0346 16.2595 16.2608 k = 0.0952 0.1650 0.1876 ( 1202 PWs) bands (ev): -12.5455 -12.5455 -12.4506 -12.4506 0.0171 0.0171 0.1046 0.1046 1.4141 1.4149 1.5144 1.5152 2.2594 2.2602 2.3581 2.3590 12.6652 12.6655 12.7001 12.7002 16.0535 16.0546 16.3274 16.3293 k = 0.0913 0.1581 0.1876 ( 1202 PWs) bands (ev): -12.5867 -12.5867 -12.4918 -12.4918 -0.0364 -0.0364 0.0508 0.0508 1.5366 1.5374 1.6369 1.6376 2.3338 2.3346 2.4326 2.4334 12.6320 12.6322 12.6667 12.6668 16.0678 16.0687 16.3166 16.3171 k = 0.0873 0.1512 0.1876 ( 1202 PWs) bands (ev): -12.6262 -12.6262 -12.5314 -12.5314 -0.0881 -0.0881 -0.0012 -0.0012 1.6577 1.6584 1.7578 1.7585 2.4059 2.4067 2.5048 2.5056 12.5981 12.5984 12.6326 12.6327 16.0780 16.0788 16.3018 16.3021 k = 0.0833 0.1443 0.1876 ( 1202 PWs) bands (ev): -12.6641 -12.6641 -12.5693 -12.5693 -0.1379 -0.1379 -0.0513 -0.0513 1.7768 1.7775 1.8769 1.8776 2.4758 2.4765 2.5748 2.5755 12.5639 12.5641 12.5981 12.5982 16.0855 16.0862 16.2891 16.2893 k = 0.0794 0.1375 0.1876 ( 1202 PWs) bands (ev): -12.7003 -12.7003 -12.6056 -12.6056 -0.1857 -0.1857 -0.0994 -0.0994 1.8937 1.8944 1.9937 1.9944 2.5432 2.5439 2.6422 2.6430 12.5297 12.5298 12.5636 12.5637 16.0916 16.0921 16.2786 16.2789 k = 0.0754 0.1306 0.1876 ( 1202 PWs) bands (ev): -12.7348 -12.7348 -12.6401 -12.6401 -0.2313 -0.2313 -0.1453 -0.1453 2.0081 2.0087 2.1080 2.1086 2.6081 2.6088 2.7072 2.7079 12.4956 12.4957 12.5292 12.5293 16.0970 16.0975 16.2705 16.2707 k = 0.0714 0.1237 0.1876 ( 1198 PWs) bands (ev): -12.7677 -12.7677 -12.6730 -12.6730 -0.2749 -0.2749 -0.1891 -0.1891 2.1195 2.1201 2.2193 2.2199 2.6704 2.6710 2.7696 2.7702 12.4619 12.4620 12.4953 12.4954 16.1024 16.1028 16.2645 16.2648 k = 0.0675 0.1168 0.1876 ( 1198 PWs) bands (ev): -12.7988 -12.7988 -12.7042 -12.7042 -0.3162 -0.3162 -0.2306 -0.2306 2.2276 2.2281 2.3274 2.3280 2.7299 2.7305 2.8292 2.8298 12.4288 12.4290 12.4620 12.4620 16.1082 16.1085 16.2606 16.2608 k = 0.0635 0.1100 0.1876 ( 1198 PWs) bands (ev): -12.8283 -12.8283 -12.7337 -12.7337 -0.3553 -0.3553 -0.2699 -0.2699 2.3321 2.3326 2.4319 2.4325 2.7865 2.7871 2.8859 2.8864 12.3965 12.3967 12.4294 12.4295 16.1145 16.1148 16.2586 16.2588 k = 0.0595 0.1031 0.1876 ( 1198 PWs) bands (ev): -12.8560 -12.8560 -12.7614 -12.7614 -0.3921 -0.3921 -0.3069 -0.3069 2.4327 2.4332 2.5325 2.5330 2.8403 2.8408 2.9397 2.9402 12.3652 12.3653 12.3979 12.3980 16.1216 16.1218 16.2583 16.2585 k = 0.0556 0.0962 0.1876 ( 1194 PWs) bands (ev): -12.8819 -12.8819 -12.7874 -12.7874 -0.4266 -0.4266 -0.3416 -0.3416 2.5291 2.5295 2.6289 2.6294 2.8910 2.8915 2.9905 2.9909 12.3350 12.3351 12.3675 12.3676 16.1295 16.1296 16.2596 16.2599 k = 0.0516 0.0894 0.1876 ( 1202 PWs) bands (ev): -12.9061 -12.9061 -12.8116 -12.8116 -0.4589 -0.4589 -0.3740 -0.3740 2.6207 2.6211 2.7205 2.7209 2.9385 2.9390 3.0381 3.0385 12.3061 12.3062 12.3384 12.3385 16.1380 16.1381 16.2623 16.2625 k = 0.0476 0.0825 0.1876 ( 1198 PWs) bands (ev): -12.9286 -12.9286 -12.8341 -12.8341 -0.4888 -0.4888 -0.4040 -0.4040 2.7074 2.7078 2.8072 2.8076 2.9830 2.9834 3.0826 3.0830 12.2786 12.2787 12.3108 12.3108 16.1472 16.1472 16.2661 16.2664 k = 0.0437 0.0756 0.1876 ( 1194 PWs) bands (ev): -12.9493 -12.9493 -12.8548 -12.8548 -0.5163 -0.5163 -0.4317 -0.4317 2.7887 2.7891 2.8885 2.8889 3.0242 3.0246 3.1239 3.1243 12.2527 12.2527 12.2848 12.2848 16.1568 16.1568 16.2710 16.2712 k = 0.0397 0.0687 0.1876 ( 1194 PWs) bands (ev): -12.9682 -12.9682 -12.8737 -12.8737 -0.5415 -0.5415 -0.4570 -0.4570 2.8643 2.8647 2.9642 2.9645 3.0621 3.0624 3.1618 3.1621 12.2285 12.2285 12.2604 12.2605 16.1667 16.1667 16.2765 16.2767 k = 0.0357 0.0619 0.1876 ( 1190 PWs) bands (ev): -12.9853 -12.9853 -12.8909 -12.8909 -0.5644 -0.5644 -0.4799 -0.4799 2.9340 2.9343 3.0338 3.0341 3.0966 3.0969 3.1964 3.1967 12.2061 12.2061 12.2380 12.2380 16.1768 16.1768 16.2826 16.2827 k = 0.0317 0.0550 0.1876 ( 1186 PWs) bands (ev): -13.0007 -13.0007 -12.9062 -12.9062 -0.5848 -0.5848 -0.5004 -0.5004 2.9973 2.9976 3.0972 3.0975 3.1277 3.1279 3.2275 3.2277 12.1856 12.1856 12.2175 12.2175 16.1867 16.1867 16.2889 16.2890 k = 0.0278 0.0481 0.1876 ( 1186 PWs) bands (ev): -13.0142 -13.0142 -12.9198 -12.9198 -0.6029 -0.6029 -0.5186 -0.5186 3.0540 3.0542 3.1539 3.1541 3.1552 3.1554 3.2550 3.2553 12.1672 12.1673 12.1990 12.1990 16.1962 16.1962 16.2952 16.2953 k = 0.0238 0.0412 0.1876 ( 1186 PWs) bands (ev): -13.0260 -13.0260 -12.9316 -12.9316 -0.6186 -0.6186 -0.5344 -0.5344 3.1036 3.1038 3.1792 3.1794 3.2035 3.2037 3.2791 3.2793 12.1510 12.1510 12.1828 12.1828 16.2051 16.2051 16.3012 16.3013 k = 0.0198 0.0344 0.1876 ( 1186 PWs) bands (ev): -13.0359 -13.0359 -12.9416 -12.9416 -0.6319 -0.6319 -0.5477 -0.5477 3.1460 3.1461 3.1998 3.1999 3.2459 3.2461 3.2997 3.2998 12.1372 12.1372 12.1689 12.1689 16.2132 16.2132 16.3067 16.3069 k = 0.0159 0.0275 0.1876 ( 1190 PWs) bands (ev): -13.0441 -13.0441 -12.9497 -12.9497 -0.6428 -0.6428 -0.5586 -0.5586 3.1807 3.1808 3.2168 3.2169 3.2806 3.2808 3.3167 3.3169 12.1256 12.1256 12.1573 12.1574 16.2201 16.2201 16.2990 16.2990 k = 0.0119 0.0206 0.1876 ( 1182 PWs) bands (ev): -13.0504 -13.0504 -12.9561 -12.9561 -0.6512 -0.6512 -0.5671 -0.5671 3.2076 3.2077 3.2306 3.2307 3.3075 3.3076 3.3306 3.3307 12.1166 12.1166 12.1483 12.1483 16.2257 16.2257 16.2707 16.2707 k = 0.0079 0.0137 0.1876 ( 1178 PWs) bands (ev): -13.0550 -13.0550 -12.9606 -12.9606 -0.6573 -0.6573 -0.5732 -0.5732 3.2259 3.2260 3.2415 3.2415 3.3259 3.3259 3.3414 3.3415 12.1101 12.1101 12.1418 12.1418 16.2296 16.2296 16.2504 16.2505 k = 0.0040 0.0069 0.1876 ( 1178 PWs) bands (ev): -13.0577 -13.0577 -12.9633 -12.9633 -0.6609 -0.6609 -0.5768 -0.5768 3.2359 3.2359 3.2491 3.2491 3.3358 3.3358 3.3490 3.3490 12.1062 12.1062 12.1379 12.1379 16.2312 16.2312 16.2391 16.2391 k = 0.0000 0.0000 0.1876 ( 1178 PWs) bands (ev): -13.0586 -13.0586 -12.9642 -12.9642 -0.6621 -0.6621 -0.5780 -0.5780 3.2389 3.2389 3.2519 3.2519 3.3388 3.3388 3.3519 3.3519 12.1049 12.1049 12.1366 12.1366 16.2304 16.2304 16.2366 16.2366 k = 0.5000 0.2887 0.1876 ( 1224 PWs) bands (ev): -9.9968 -9.9968 -9.8975 -9.8975 -4.2945 -4.2945 -4.2060 -4.2060 0.4493 0.4493 0.5465 0.5465 3.6679 3.6679 3.7645 3.7645 9.3339 9.3339 9.3928 9.3928 14.4775 14.4775 14.5547 14.5547 k = 0.5000 0.2887 0.1798 ( 1220 PWs) bands (ev): -9.9969 -9.9969 -9.8974 -9.8974 -4.2947 -4.2947 -4.2057 -4.2057 0.4493 0.4493 0.5466 0.5466 3.6638 3.6638 3.7682 3.7682 9.3187 9.3190 9.4098 9.4101 14.4767 14.4767 14.5539 14.5539 k = 0.5000 0.2887 0.1720 ( 1214 PWs) bands (ev): -9.9971 -9.9971 -9.8972 -9.8972 -4.2952 -4.2952 -4.2050 -4.2050 0.4492 0.4492 0.5467 0.5467 3.6530 3.6532 3.7779 3.7780 9.2918 9.2922 9.4427 9.4430 14.4745 14.4745 14.5514 14.5514 k = 0.5000 0.2887 0.1641 ( 1214 PWs) bands (ev): -9.9973 -9.9973 -9.8970 -9.8970 -4.2961 -4.2961 -4.2039 -4.2039 0.4490 0.4490 0.5469 0.5469 3.6382 3.6384 3.7907 3.7909 9.2643 9.2646 9.4802 9.4805 14.4708 14.4709 14.5473 14.5473 k = 0.5000 0.2887 0.1563 ( 1210 PWs) bands (ev): -9.9977 -9.9977 -9.8966 -9.8966 -4.2973 -4.2973 -4.2023 -4.2023 0.4487 0.4487 0.5472 0.5472 3.6213 3.6215 3.8050 3.8052 9.2381 9.2384 9.5200 9.5204 14.4658 14.4658 14.5416 14.5417 k = 0.5000 0.2887 0.1485 ( 1214 PWs) bands (ev): -9.9982 -9.9982 -9.8961 -9.8961 -4.2987 -4.2987 -4.2005 -4.2005 0.4484 0.4484 0.5476 0.5476 3.6031 3.6033 3.8198 3.8200 9.2139 9.2142 9.5616 9.5620 14.4593 14.4594 14.5345 14.5345 k = 0.5000 0.2887 0.1407 ( 1218 PWs) bands (ev): -9.9988 -9.9988 -9.8956 -9.8956 -4.3004 -4.3004 -4.1984 -4.1983 0.4480 0.4480 0.5480 0.5480 3.5845 3.5847 3.8344 3.8346 9.1917 9.1920 9.6044 9.6048 14.4516 14.4516 14.5259 14.5260 k = 0.5000 0.2887 0.1329 ( 1218 PWs) bands (ev): -9.9994 -9.9994 -9.8949 -9.8949 -4.3022 -4.3022 -4.1960 -4.1960 0.4475 0.4475 0.5484 0.5484 3.5657 3.5659 3.8487 3.8489 9.1717 9.1720 9.6481 9.6484 14.4427 14.4427 14.5161 14.5162 k = 0.5000 0.2887 0.1251 ( 1218 PWs) bands (ev): -10.0001 -10.0001 -9.8943 -9.8943 -4.3041 -4.3041 -4.1935 -4.1934 0.4470 0.4470 0.5489 0.5489 3.5471 3.5472 3.8623 3.8625 9.1538 9.1541 9.6923 9.6926 14.4327 14.4327 14.5052 14.5053 k = 0.5000 0.2887 0.1172 ( 1220 PWs) bands (ev): -10.0009 -10.0009 -9.8935 -9.8935 -4.3061 -4.3061 -4.1908 -4.1908 0.4465 0.4465 0.5495 0.5495 3.5287 3.5289 3.8752 3.8754 9.1380 9.1383 9.7367 9.7370 14.4216 14.4217 14.4934 14.4935 k = 0.5000 0.2887 0.1094 ( 1224 PWs) bands (ev): -10.0016 -10.0016 -9.8928 -9.8928 -4.3081 -4.3080 -4.1882 -4.1881 0.4459 0.4459 0.5500 0.5500 3.5108 3.5110 3.8873 3.8875 9.1242 9.1245 9.7809 9.7812 14.4098 14.4098 14.4810 14.4810 k = 0.5000 0.2887 0.1016 ( 1218 PWs) bands (ev): -10.0024 -10.0024 -9.8920 -9.8920 -4.3100 -4.3100 -4.1855 -4.1855 0.4454 0.4454 0.5506 0.5506 3.4937 3.4938 3.8987 3.8989 9.1123 9.1126 9.8246 9.8249 14.3972 14.3973 14.4680 14.4680 k = 0.5000 0.2887 0.0938 ( 1220 PWs) bands (ev): -10.0032 -10.0032 -9.8913 -9.8913 -4.3119 -4.3119 -4.1828 -4.1828 0.4449 0.4449 0.5512 0.5512 3.4772 3.4773 3.9090 3.9092 9.1022 9.1024 9.8673 9.8676 14.3840 14.3841 14.4548 14.4548 k = 0.5000 0.2887 0.0860 ( 1224 PWs) bands (ev): -10.0040 -10.0040 -9.8905 -9.8905 -4.3137 -4.3137 -4.1802 -4.1802 0.4443 0.4443 0.5518 0.5518 3.4615 3.4617 3.9185 3.9186 9.0937 9.0939 9.9087 9.9090 14.3705 14.3706 14.4417 14.4417 k = 0.5000 0.2887 0.0782 ( 1224 PWs) bands (ev): -10.0047 -10.0047 -9.8898 -9.8898 -4.3155 -4.3154 -4.1778 -4.1777 0.4437 0.4437 0.5523 0.5523 3.4469 3.4471 3.9271 3.9273 9.0867 9.0869 9.9483 9.9486 14.3568 14.3569 14.4287 14.4288 k = 0.5000 0.2887 0.0703 ( 1220 PWs) bands (ev): -10.0055 -10.0055 -9.8891 -9.8891 -4.3170 -4.3170 -4.1754 -4.1754 0.4432 0.4432 0.5529 0.5529 3.4334 3.4335 3.9349 3.9350 9.0810 9.0812 9.9858 9.9861 14.3432 14.3433 14.4163 14.4163 k = 0.5000 0.2887 0.0625 ( 1220 PWs) bands (ev): -10.0061 -10.0061 -9.8884 -9.8884 -4.3184 -4.3184 -4.1733 -4.1733 0.4427 0.4427 0.5534 0.5534 3.4211 3.4212 3.9417 3.9419 9.0764 9.0766 10.0208 10.0210 14.3300 14.3301 14.4046 14.4046 k = 0.5000 0.2887 0.0547 ( 1220 PWs) bands (ev): -10.0068 -10.0068 -9.8878 -9.8878 -4.3198 -4.3198 -4.1713 -4.1713 0.4423 0.4423 0.5538 0.5538 3.4100 3.4101 3.9477 3.9478 9.0729 9.0730 10.0527 10.0529 14.3174 14.3176 14.3937 14.3938 k = 0.5000 0.2887 0.0469 ( 1224 PWs) bands (ev): -10.0073 -10.0073 -9.8873 -9.8873 -4.3210 -4.3209 -4.1696 -4.1696 0.4419 0.4419 0.5542 0.5542 3.4002 3.4003 3.9528 3.9529 9.0701 9.0702 10.0813 10.0815 14.3058 14.3059 14.3840 14.3840 k = 0.5000 0.2887 0.0391 ( 1218 PWs) bands (ev): -10.0078 -10.0078 -9.8868 -9.8868 -4.3219 -4.3219 -4.1681 -4.1681 0.4415 0.4415 0.5547 0.5547 3.3919 3.3920 3.9571 3.9572 9.0681 9.0682 10.1062 10.1063 14.2954 14.2955 14.3754 14.3754 k = 0.5000 0.2887 0.0313 ( 1216 PWs) bands (ev): -10.0082 -10.0082 -9.8864 -9.8864 -4.3227 -4.3227 -4.1668 -4.1668 0.4412 0.4412 0.5550 0.5550 3.3850 3.3851 3.9607 3.9607 9.0666 9.0667 10.1270 10.1272 14.2865 14.2865 14.3682 14.3683 k = 0.5000 0.2887 0.0234 ( 1218 PWs) bands (ev): -10.0085 -10.0085 -9.8861 -9.8861 -4.3234 -4.3234 -4.1658 -4.1658 0.4410 0.4410 0.5552 0.5552 3.3796 3.3797 3.9633 3.9633 9.0656 9.0656 10.1435 10.1436 14.2793 14.2793 14.3625 14.3625 k = 0.5000 0.2887 0.0156 ( 1218 PWs) bands (ev): -10.0087 -10.0087 -9.8859 -9.8859 -4.3238 -4.3238 -4.1651 -4.1651 0.4408 0.4408 0.5554 0.5554 3.3757 3.3758 3.9652 3.9652 9.0649 9.0650 10.1555 10.1556 14.2740 14.2740 14.3584 14.3584 k = 0.5000 0.2887 0.0078 ( 1218 PWs) bands (ev): -10.0089 -10.0089 -9.8857 -9.8857 -4.3241 -4.3241 -4.1647 -4.1647 0.4407 0.4407 0.5555 0.5555 3.3734 3.3734 3.9663 3.9664 9.0646 9.0646 10.1628 10.1628 14.2707 14.2708 14.3559 14.3559 k = 0.5000 0.2887-0.0000 ( 1218 PWs) bands (ev): -10.0089 -10.0089 -9.8857 -9.8857 -4.3242 -4.3242 -4.1645 -4.1645 0.4407 0.4407 0.5555 0.5555 3.3726 3.3726 3.9667 3.9667 9.0644 9.0644 10.1652 10.1652 14.2697 14.2697 14.3550 14.3550 k = 0.3333 0.5774-0.0000 ( 1203 PWs) bands (ev): -9.4208 -9.4202 -9.3202 -9.3196 -3.3090 -3.3038 -3.2348 -3.2299 -2.5692 -2.5631 -2.4893 -2.4830 4.4953 4.4953 4.6495 4.6495 9.1711 9.1711 9.5314 9.5314 17.4063 17.4063 17.5593 17.5642 k = 0.3333 0.5774 0.0078 ( 1203 PWs) bands (ev): -9.4208 -9.4202 -9.3201 -9.3196 -3.3090 -3.3038 -3.2348 -3.2299 -2.5693 -2.5632 -2.4893 -2.4830 4.4956 4.4956 4.6496 4.6496 9.1715 9.1715 9.5305 9.5305 17.4019 17.4019 17.5330 17.5376 k = 0.3333 0.5774 0.0156 ( 1212 PWs) bands (ev): -9.4208 -9.4202 -9.3201 -9.3196 -3.3091 -3.3039 -3.2346 -3.2297 -2.5695 -2.5634 -2.4895 -2.4831 4.4964 4.4964 4.6497 4.6497 9.1726 9.1726 9.5279 9.5279 17.3889 17.3889 17.4667 17.4709 k = 0.3333 0.5774 0.0234 ( 1212 PWs) bands (ev): -9.4208 -9.4202 -9.3201 -9.3196 -3.3091 -3.3040 -3.2344 -3.2295 -2.5699 -2.5638 -2.4896 -2.4832 4.4979 4.4979 4.6502 4.6502 9.1744 9.1744 9.5236 9.5236 17.3681 17.3681 17.3805 17.3844 k = 0.3333 0.5774 0.0313 ( 1212 PWs) bands (ev): -9.4208 -9.4202 -9.3201 -9.3196 -3.3092 -3.3040 -3.2340 -3.2291 -2.5704 -2.5643 -2.4898 -2.4834 4.4999 4.4999 4.6508 4.6508 9.1769 9.1770 9.5177 9.5177 17.2861 17.2896 17.3404 17.3404 k = 0.3333 0.5774 0.0391 ( 1212 PWs) bands (ev): -9.4207 -9.4202 -9.3201 -9.3195 -3.3094 -3.3042 -3.2335 -3.2286 -2.5710 -2.5649 -2.4900 -2.4837 4.5025 4.5025 4.6516 4.6516 9.1801 9.1801 9.5102 9.5102 17.1890 17.1924 17.3069 17.3069 k = 0.3333 0.5774 0.0469 ( 1212 PWs) bands (ev): -9.4207 -9.4202 -9.3201 -9.3195 -3.3095 -3.3043 -3.2330 -3.2280 -2.5717 -2.5656 -2.4903 -2.4839 4.5056 4.5056 4.6525 4.6525 9.1839 9.1839 9.5014 9.5014 17.0921 17.0954 17.2689 17.2690 k = 0.3333 0.5774 0.0547 ( 1221 PWs) bands (ev): -9.4207 -9.4201 -9.3201 -9.3195 -3.3097 -3.3045 -3.2324 -3.2274 -2.5726 -2.5664 -2.4906 -2.4843 4.5089 4.5089 4.6534 4.6534 9.1883 9.1883 9.4914 9.4914 16.9970 17.0002 17.2276 17.2277 k = 0.3333 0.5774 0.0625 ( 1230 PWs) bands (ev): -9.4207 -9.4201 -9.3201 -9.3195 -3.3099 -3.3047 -3.2317 -3.2267 -2.5736 -2.5674 -2.4910 -2.4847 4.5128 4.5128 4.6545 4.6545 9.1931 9.1931 9.4803 9.4803 16.9046 16.9077 17.1842 17.1842 k = 0.3333 0.5774 0.0703 ( 1236 PWs) bands (ev): -9.4207 -9.4201 -9.3201 -9.3195 -3.3101 -3.3049 -3.2310 -3.2260 -2.5746 -2.5685 -2.4915 -2.4851 4.5169 4.5170 4.6557 4.6557 9.1983 9.1983 9.4684 9.4684 16.8156 16.8186 17.1396 17.1397 k = 0.3333 0.5774 0.0782 ( 1236 PWs) bands (ev): -9.4207 -9.4201 -9.3200 -9.3195 -3.3103 -3.3051 -3.2302 -3.2252 -2.5757 -2.5695 -2.4919 -2.4855 4.5214 4.5214 4.6570 4.6570 9.2038 9.2038 9.4558 9.4558 16.7305 16.7336 17.0948 17.0949 k = 0.3333 0.5774 0.0860 ( 1233 PWs) bands (ev): -9.4206 -9.4201 -9.3200 -9.3194 -3.3105 -3.3053 -3.2294 -3.2243 -2.5768 -2.5706 -2.4923 -2.4859 4.5261 4.5261 4.6585 4.6585 9.2096 9.2096 9.4428 9.4428 16.6498 16.6528 17.0505 17.0506 k = 0.3333 0.5774 0.0938 ( 1233 PWs) bands (ev): -9.4206 -9.4201 -9.3200 -9.3194 -3.3107 -3.3055 -3.2285 -3.2235 -2.5779 -2.5717 -2.4927 -2.4863 4.5308 4.5309 4.6599 4.6599 9.2154 9.2155 9.4297 9.4297 16.5739 16.5768 17.0075 17.0076 k = 0.3333 0.5774 0.1016 ( 1239 PWs) bands (ev): -9.4206 -9.4200 -9.3200 -9.3194 -3.3110 -3.3058 -3.2277 -3.2226 -2.5791 -2.5728 -2.4931 -2.4868 4.5356 4.5356 4.6613 4.6613 9.2213 9.2214 9.4165 9.4165 16.5028 16.5058 16.9662 16.9662 k = 0.3333 0.5774 0.1094 ( 1245 PWs) bands (ev): -9.4206 -9.4200 -9.3200 -9.3194 -3.3112 -3.3060 -3.2268 -3.2218 -2.5802 -2.5740 -2.4936 -2.4872 4.5401 4.5401 4.6625 4.6625 9.2271 9.2272 9.4036 9.4036 16.4371 16.4400 16.9271 16.9271 k = 0.3333 0.5774 0.1172 ( 1242 PWs) bands (ev): -9.4206 -9.4200 -9.3199 -9.3194 -3.3114 -3.3062 -3.2260 -3.2209 -2.5813 -2.5750 -2.4939 -2.4876 4.5447 4.5447 4.6639 4.6639 9.2328 9.2328 9.3912 9.3912 16.3769 16.3798 16.8907 16.8907 k = 0.3333 0.5774 0.1251 ( 1242 PWs) bands (ev): -9.4206 -9.4200 -9.3199 -9.3193 -3.3116 -3.3064 -3.2253 -3.2201 -2.5823 -2.5760 -2.4943 -2.4880 4.5490 4.5490 4.6652 4.6652 9.2381 9.2382 9.3794 9.3794 16.3224 16.3253 16.8573 16.8573 k = 0.3333 0.5774 0.1329 ( 1242 PWs) bands (ev): -9.4205 -9.4200 -9.3199 -9.3193 -3.3117 -3.3066 -3.2245 -3.2194 -2.5832 -2.5769 -2.4947 -2.4883 4.5530 4.5530 4.6663 4.6663 9.2431 9.2432 9.3685 9.3685 16.2739 16.2768 16.8272 16.8273 k = 0.3333 0.5774 0.1407 ( 1242 PWs) bands (ev): -9.4205 -9.4200 -9.3199 -9.3193 -3.3119 -3.3067 -3.2239 -3.2187 -2.5841 -2.5778 -2.4950 -2.4886 4.5566 4.5566 4.6674 4.6674 9.2476 9.2477 9.3587 9.3587 16.2315 16.2343 16.8007 16.8007 k = 0.3333 0.5774 0.1485 ( 1242 PWs) bands (ev): -9.4205 -9.4199 -9.3199 -9.3193 -3.3120 -3.3069 -3.2233 -3.2182 -2.5849 -2.5785 -2.4953 -2.4889 4.5598 4.5598 4.6683 4.6683 9.2516 9.2517 9.3501 9.3501 16.1953 16.1982 16.7779 16.7779 k = 0.3333 0.5774 0.1563 ( 1242 PWs) bands (ev): -9.4205 -9.4199 -9.3199 -9.3193 -3.3122 -3.3070 -3.2228 -3.2177 -2.5855 -2.5792 -2.4955 -2.4892 4.5625 4.5625 4.6691 4.6691 9.2550 9.2550 9.3429 9.3429 16.1655 16.1684 16.7590 16.7591 k = 0.3333 0.5774 0.1641 ( 1242 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3123 -3.3071 -3.2224 -3.2173 -2.5860 -2.5797 -2.4957 -2.4893 4.5646 4.5647 4.6697 4.6697 9.2576 9.2577 9.3371 9.3371 16.1422 16.1451 16.7442 16.7442 k = 0.3333 0.5774 0.1720 ( 1242 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3123 -3.3071 -3.2221 -3.2170 -2.5864 -2.5800 -2.4958 -2.4895 4.5662 4.5662 4.6702 4.6702 9.2596 9.2597 9.3329 9.3329 16.1255 16.1284 16.7336 16.7336 k = 0.3333 0.5774 0.1798 ( 1236 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3123 -3.3072 -3.2220 -3.2168 -2.5866 -2.5802 -2.4958 -2.4895 4.5672 4.5673 4.6705 4.6705 9.2608 9.2608 9.3304 9.3304 16.1155 16.1184 16.7271 16.7272 k = 0.3333 0.5774 0.1876 ( 1236 PWs) bands (ev): -9.4205 -9.4199 -9.3198 -9.3193 -3.3124 -3.3072 -3.2219 -3.2167 -2.5867 -2.5803 -2.4959 -2.4896 4.5676 4.5677 4.6707 4.6707 9.2612 9.2612 9.3296 9.3296 16.1122 16.1150 16.7250 16.7250 Writing output data file BN.save init_run : 0.46s CPU 0.27s WALL ( 1 calls) electrons : 147.49s CPU 79.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 147.48s CPU 79.34s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 1 calls) v_h : 0.02s CPU 0.01s WALL ( 1 calls) v_xc : 0.13s CPU 0.06s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 479 calls) cegterg : 133.98s CPU 71.02s WALL ( 604 calls) Called by sum_band: Called by *egterg: h_psi : 63.14s CPU 34.80s WALL ( 9151 calls) s_psi : 1.34s CPU 0.73s WALL ( 9151 calls) g_psi : 0.10s CPU 0.04s WALL ( 8068 calls) cdiaghg : 70.01s CPU 36.06s WALL ( 8547 calls) cegterg:over : 3.45s CPU 1.80s WALL ( 8068 calls) cegterg:upda : 2.48s CPU 1.29s WALL ( 8068 calls) cegterg:last : 1.20s CPU 0.61s WALL ( 1537 calls) cdiaghg:chol : 3.12s CPU 1.71s WALL ( 8547 calls) cdiaghg:inve : 0.90s CPU 0.53s WALL ( 8547 calls) cdiaghg:para : 4.24s CPU 2.15s WALL ( 17094 calls) Called by h_psi: h_psi:vloc : 59.00s CPU 32.54s WALL ( 9151 calls) h_psi:vnl : 4.05s CPU 2.21s WALL ( 9151 calls) add_vuspsi : 1.86s CPU 1.00s WALL ( 9151 calls) General routines calbec : 2.12s CPU 1.17s WALL ( 9151 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 55.76s CPU 30.90s WALL ( 476068 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.41s CPU 0.29s WALL ( 958 calls) Parallel routines fft_scatter : 32.54s CPU 17.80s WALL ( 476091 calls) PWSCF : 2m35.54s CPU 1m41.01s WALL This run was terminated on: 4: 7:53 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=