Program PWSCF v.5.1.1 starts on 6Oct2015 at 11: 8: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AuCN.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 10 3 1040 272 45 Max 25 11 4 1051 289 52 Sum 1189 499 151 50199 13439 2285 bravais-lattice index = 14 lattice parameter (alat) = 6.4090 a.u. unit-cell volume = 340.9871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.409006 celldm(2)= 1.000000 celldm(3)= 1.495669 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.495669 ) 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 0.668597 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 396 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 2) = ( 0.0092593 0.0053458 -0.0000000), wk = 0.0025253 k( 3) = ( 0.0185185 0.0106917 -0.0000000), wk = 0.0025253 k( 4) = ( 0.0277778 0.0160375 -0.0000000), wk = 0.0025253 k( 5) = ( 0.0370370 0.0213833 -0.0000000), wk = 0.0025253 k( 6) = ( 0.0462963 0.0267292 -0.0000000), wk = 0.0025253 k( 7) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0025253 k( 8) = ( 0.0648148 0.0374208 -0.0000000), wk = 0.0025253 k( 9) = ( 0.0740741 0.0427667 -0.0000000), wk = 0.0025253 k( 10) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0025253 k( 11) = ( 0.0925926 0.0534584 -0.0000000), wk = 0.0025253 k( 12) = ( 0.1018518 0.0588042 -0.0000000), wk = 0.0025253 k( 13) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0025253 k( 14) = ( 0.1203704 0.0694959 -0.0000000), wk = 0.0025253 k( 15) = ( 0.1296296 0.0748417 -0.0000000), wk = 0.0025253 k( 16) = ( 0.1388889 0.0801875 -0.0000000), wk = 0.0025253 k( 17) = ( 0.1481482 0.0855334 -0.0000000), wk = 0.0025253 k( 18) = ( 0.1574074 0.0908792 -0.0000000), wk = 0.0025253 k( 19) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0025253 k( 20) = ( 0.1759259 0.1015709 -0.0000000), wk = 0.0025253 k( 21) = ( 0.1851852 0.1069167 -0.0000000), wk = 0.0025253 k( 22) = ( 0.1944444 0.1122625 -0.0000000), wk = 0.0025253 k( 23) = ( 0.2037037 0.1176084 -0.0000000), wk = 0.0025253 k( 24) = ( 0.2129630 0.1229542 -0.0000000), wk = 0.0025253 k( 25) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0025253 k( 26) = ( 0.2314815 0.1336459 -0.0000000), wk = 0.0025253 k( 27) = ( 0.2407407 0.1389917 -0.0000000), wk = 0.0025253 k( 28) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0025253 k( 29) = ( 0.2592593 0.1496834 -0.0000000), wk = 0.0025253 k( 30) = ( 0.2685185 0.1550292 -0.0000000), wk = 0.0025253 k( 31) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0025253 k( 32) = ( 0.2870370 0.1657209 -0.0000000), wk = 0.0025253 k( 33) = ( 0.2962963 0.1710667 -0.0000000), wk = 0.0025253 k( 34) = ( 0.3055556 0.1764126 -0.0000000), wk = 0.0025253 k( 35) = ( 0.3148148 0.1817584 -0.0000000), wk = 0.0025253 k( 36) = ( 0.3240741 0.1871043 -0.0000000), wk = 0.0025253 k( 37) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0025253 k( 38) = ( 0.3425926 0.1977959 -0.0000000), wk = 0.0025253 k( 39) = ( 0.3518519 0.2031418 -0.0000000), wk = 0.0025253 k( 40) = ( 0.3611111 0.2084876 -0.0000000), wk = 0.0025253 k( 41) = ( 0.3703704 0.2138334 -0.0000000), wk = 0.0025253 k( 42) = ( 0.3796296 0.2191793 -0.0000000), wk = 0.0025253 k( 43) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0025253 k( 44) = ( 0.3981481 0.2298709 -0.0000000), wk = 0.0025253 k( 45) = ( 0.4074074 0.2352168 -0.0000000), wk = 0.0025253 k( 46) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0025253 k( 47) = ( 0.4259259 0.2459085 -0.0000000), wk = 0.0025253 k( 48) = ( 0.4351852 0.2512543 -0.0000000), wk = 0.0025253 k( 49) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0025253 k( 50) = ( 0.4537037 0.2619460 -0.0000000), wk = 0.0025253 k( 51) = ( 0.4629630 0.2672918 -0.0000000), wk = 0.0025253 k( 52) = ( 0.4722222 0.2726376 -0.0000000), wk = 0.0025253 k( 53) = ( 0.4814815 0.2779835 -0.0000000), wk = 0.0025253 k( 54) = ( 0.4907407 0.2833293 -0.0000000), wk = 0.0025253 k( 55) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025253 k( 56) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025253 k( 57) = ( 0.4946237 0.2979872 -0.0000000), wk = 0.0025253 k( 58) = ( 0.4892473 0.3072993 -0.0000000), wk = 0.0025253 k( 59) = ( 0.4838710 0.3166114 -0.0000000), wk = 0.0025253 k( 60) = ( 0.4784946 0.3259235 -0.0000000), wk = 0.0025253 k( 61) = ( 0.4731183 0.3352356 -0.0000000), wk = 0.0025253 k( 62) = ( 0.4677419 0.3445477 -0.0000000), wk = 0.0025253 k( 63) = ( 0.4623656 0.3538598 -0.0000000), wk = 0.0025253 k( 64) = ( 0.4569893 0.3631720 -0.0000000), wk = 0.0025253 k( 65) = ( 0.4516129 0.3724840 -0.0000000), wk = 0.0025253 k( 66) = ( 0.4462366 0.3817961 -0.0000000), wk = 0.0025253 k( 67) = ( 0.4408602 0.3911082 -0.0000000), wk = 0.0025253 k( 68) = ( 0.4354839 0.4004203 -0.0000000), wk = 0.0025253 k( 69) = ( 0.4301075 0.4097325 -0.0000000), wk = 0.0025253 k( 70) = ( 0.4247312 0.4190445 -0.0000000), wk = 0.0025253 k( 71) = ( 0.4193548 0.4283566 -0.0000000), wk = 0.0025253 k( 72) = ( 0.4139785 0.4376687 -0.0000000), wk = 0.0025253 k( 73) = ( 0.4086021 0.4469809 -0.0000000), wk = 0.0025253 k( 74) = ( 0.4032258 0.4562930 -0.0000000), wk = 0.0025253 k( 75) = ( 0.3978495 0.4656051 -0.0000000), wk = 0.0025253 k( 76) = ( 0.3924731 0.4749172 -0.0000000), wk = 0.0025253 k( 77) = ( 0.3870968 0.4842293 -0.0000000), wk = 0.0025253 k( 78) = ( 0.3817204 0.4935414 -0.0000000), wk = 0.0025253 k( 79) = ( 0.3763441 0.5028535 -0.0000000), wk = 0.0025253 k( 80) = ( 0.3709677 0.5121656 -0.0000000), wk = 0.0025253 k( 81) = ( 0.3655914 0.5214777 -0.0000000), wk = 0.0025253 k( 82) = ( 0.3602150 0.5307898 -0.0000000), wk = 0.0025253 k( 83) = ( 0.3548387 0.5401019 -0.0000000), wk = 0.0025253 k( 84) = ( 0.3494624 0.5494140 -0.0000000), wk = 0.0025253 k( 85) = ( 0.3440860 0.5587261 -0.0000000), wk = 0.0025253 k( 86) = ( 0.3387097 0.5680382 -0.0000000), wk = 0.0025253 k( 87) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025253 k( 88) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025253 k( 89) = ( 0.3279570 0.5680382 -0.0000000), wk = 0.0025253 k( 90) = ( 0.3225807 0.5587261 -0.0000000), wk = 0.0025253 k( 91) = ( 0.3172043 0.5494140 -0.0000000), wk = 0.0025253 k( 92) = ( 0.3118280 0.5401019 -0.0000000), wk = 0.0025253 k( 93) = ( 0.3064516 0.5307898 -0.0000000), wk = 0.0025253 k( 94) = ( 0.3010753 0.5214777 -0.0000000), wk = 0.0025253 k( 95) = ( 0.2956989 0.5121656 -0.0000000), wk = 0.0025253 k( 96) = ( 0.2903226 0.5028535 -0.0000000), wk = 0.0025253 k( 97) = ( 0.2849462 0.4935414 -0.0000000), wk = 0.0025253 k( 98) = ( 0.2795699 0.4842293 -0.0000000), wk = 0.0025253 k( 99) = ( 0.2741936 0.4749172 -0.0000000), wk = 0.0025253 k( 100) = ( 0.2688172 0.4656050 -0.0000000), wk = 0.0025253 k( 101) = ( 0.2634409 0.4562930 -0.0000000), wk = 0.0025253 k( 102) = ( 0.2580645 0.4469809 -0.0000000), wk = 0.0025253 k( 103) = ( 0.2526882 0.4376687 -0.0000000), wk = 0.0025253 k( 104) = ( 0.2473118 0.4283567 -0.0000000), wk = 0.0025253 k( 105) = ( 0.2419355 0.4190445 -0.0000000), wk = 0.0025253 k( 106) = ( 0.2365591 0.4097324 -0.0000000), wk = 0.0025253 k( 107) = ( 0.2311828 0.4004204 -0.0000000), wk = 0.0025253 k( 108) = ( 0.2258064 0.3911082 -0.0000000), wk = 0.0025253 k( 109) = ( 0.2204301 0.3817962 -0.0000000), wk = 0.0025253 k( 110) = ( 0.2150538 0.3724840 -0.0000000), wk = 0.0025253 k( 111) = ( 0.2096774 0.3631719 -0.0000000), wk = 0.0025253 k( 112) = ( 0.2043011 0.3538599 -0.0000000), wk = 0.0025253 k( 113) = ( 0.1989247 0.3445477 -0.0000000), wk = 0.0025253 k( 114) = ( 0.1935484 0.3352356 -0.0000000), wk = 0.0025253 k( 115) = ( 0.1881720 0.3259235 -0.0000000), wk = 0.0025253 k( 116) = ( 0.1827957 0.3166114 -0.0000000), wk = 0.0025253 k( 117) = ( 0.1774194 0.3072993 -0.0000000), wk = 0.0025253 k( 118) = ( 0.1720430 0.2979872 -0.0000000), wk = 0.0025253 k( 119) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0025253 k( 120) = ( 0.1612903 0.2793630 -0.0000000), wk = 0.0025253 k( 121) = ( 0.1559140 0.2700509 -0.0000000), wk = 0.0025253 k( 122) = ( 0.1505376 0.2607388 -0.0000000), wk = 0.0025253 k( 123) = ( 0.1451613 0.2514267 -0.0000000), wk = 0.0025253 k( 124) = ( 0.1397849 0.2421146 -0.0000000), wk = 0.0025253 k( 125) = ( 0.1344086 0.2328025 -0.0000000), wk = 0.0025253 k( 126) = ( 0.1290323 0.2234904 -0.0000000), wk = 0.0025253 k( 127) = ( 0.1236559 0.2141783 -0.0000000), wk = 0.0025253 k( 128) = ( 0.1182796 0.2048662 -0.0000000), wk = 0.0025253 k( 129) = ( 0.1129032 0.1955541 -0.0000000), wk = 0.0025253 k( 130) = ( 0.1075269 0.1862420 -0.0000000), wk = 0.0025253 k( 131) = ( 0.1021505 0.1769299 -0.0000000), wk = 0.0025253 k( 132) = ( 0.0967742 0.1676178 -0.0000000), wk = 0.0025253 k( 133) = ( 0.0913979 0.1583057 -0.0000000), wk = 0.0025253 k( 134) = ( 0.0860215 0.1489936 -0.0000000), wk = 0.0025253 k( 135) = ( 0.0806452 0.1396815 -0.0000000), wk = 0.0025253 k( 136) = ( 0.0752688 0.1303694 -0.0000000), wk = 0.0025253 k( 137) = ( 0.0698925 0.1210573 -0.0000000), wk = 0.0025253 k( 138) = ( 0.0645161 0.1117452 -0.0000000), wk = 0.0025253 k( 139) = ( 0.0591398 0.1024331 -0.0000000), wk = 0.0025253 k( 140) = ( 0.0537634 0.0931210 -0.0000000), wk = 0.0025253 k( 141) = ( 0.0483871 0.0838089 -0.0000000), wk = 0.0025253 k( 142) = ( 0.0430108 0.0744968 -0.0000000), wk = 0.0025253 k( 143) = ( 0.0376344 0.0651847 -0.0000000), wk = 0.0025253 k( 144) = ( 0.0322581 0.0558726 -0.0000000), wk = 0.0025253 k( 145) = ( 0.0268817 0.0465605 -0.0000000), wk = 0.0025253 k( 146) = ( 0.0215054 0.0372484 -0.0000000), wk = 0.0025253 k( 147) = ( 0.0161290 0.0279363 -0.0000000), wk = 0.0025253 k( 148) = ( 0.0107527 0.0186242 -0.0000000), wk = 0.0025253 k( 149) = ( 0.0053763 0.0093121 -0.0000000), wk = 0.0025253 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 152) = ( 0.0000000 0.0000000 0.0107838), wk = 0.0025253 k( 153) = ( 0.0000000 0.0000000 0.0215677), wk = 0.0025253 k( 154) = ( 0.0000000 0.0000000 0.0323515), wk = 0.0025253 k( 155) = ( 0.0000000 0.0000000 0.0431353), wk = 0.0025253 k( 156) = ( 0.0000000 0.0000000 0.0539191), wk = 0.0025253 k( 157) = ( 0.0000000 0.0000000 0.0647030), wk = 0.0025253 k( 158) = ( 0.0000000 0.0000000 0.0754868), wk = 0.0025253 k( 159) = ( 0.0000000 0.0000000 0.0862706), wk = 0.0025253 k( 160) = ( 0.0000000 0.0000000 0.0970544), wk = 0.0025253 k( 161) = ( 0.0000000 0.0000000 0.1078383), wk = 0.0025253 k( 162) = ( 0.0000000 0.0000000 0.1186221), wk = 0.0025253 k( 163) = ( 0.0000000 0.0000000 0.1294059), wk = 0.0025253 k( 164) = ( 0.0000000 0.0000000 0.1401898), wk = 0.0025253 k( 165) = ( 0.0000000 0.0000000 0.1509736), wk = 0.0025253 k( 166) = ( 0.0000000 0.0000000 0.1617574), wk = 0.0025253 k( 167) = ( 0.0000000 0.0000000 0.1725412), wk = 0.0025253 k( 168) = ( 0.0000000 0.0000000 0.1833251), wk = 0.0025253 k( 169) = ( 0.0000000 0.0000000 0.1941089), wk = 0.0025253 k( 170) = ( 0.0000000 0.0000000 0.2048927), wk = 0.0025253 k( 171) = ( 0.0000000 0.0000000 0.2156766), wk = 0.0025253 k( 172) = ( 0.0000000 0.0000000 0.2264604), wk = 0.0025253 k( 173) = ( 0.0000000 0.0000000 0.2372442), wk = 0.0025253 k( 174) = ( 0.0000000 0.0000000 0.2480280), wk = 0.0025253 k( 175) = ( 0.0000000 0.0000000 0.2588119), wk = 0.0025253 k( 176) = ( 0.0000000 0.0000000 0.2695957), wk = 0.0025253 k( 177) = ( 0.0000000 0.0000000 0.2803795), wk = 0.0025253 k( 178) = ( 0.0000000 0.0000000 0.2911633), wk = 0.0025253 k( 179) = ( 0.0000000 0.0000000 0.3019472), wk = 0.0025253 k( 180) = ( 0.0000000 0.0000000 0.3127310), wk = 0.0025253 k( 181) = ( 0.0000000 0.0000000 0.3235148), wk = 0.0025253 k( 182) = ( 0.0000000 0.0000000 0.3342987), wk = 0.0025253 k( 183) = ( 0.0000000 0.0000000 0.3342987), wk = 0.0025253 k( 184) = ( 0.0092593 0.0053458 0.3342987), wk = 0.0025253 k( 185) = ( 0.0185185 0.0106917 0.3342987), wk = 0.0025253 k( 186) = ( 0.0277778 0.0160375 0.3342987), wk = 0.0025253 k( 187) = ( 0.0370370 0.0213833 0.3342987), wk = 0.0025253 k( 188) = ( 0.0462963 0.0267292 0.3342987), wk = 0.0025253 k( 189) = ( 0.0555556 0.0320750 0.3342987), wk = 0.0025253 k( 190) = ( 0.0648148 0.0374208 0.3342987), wk = 0.0025253 k( 191) = ( 0.0740741 0.0427667 0.3342987), wk = 0.0025253 k( 192) = ( 0.0833333 0.0481125 0.3342987), wk = 0.0025253 k( 193) = ( 0.0925926 0.0534584 0.3342987), wk = 0.0025253 k( 194) = ( 0.1018518 0.0588042 0.3342987), wk = 0.0025253 k( 195) = ( 0.1111111 0.0641500 0.3342987), wk = 0.0025253 k( 196) = ( 0.1203704 0.0694959 0.3342987), wk = 0.0025253 k( 197) = ( 0.1296296 0.0748417 0.3342987), wk = 0.0025253 k( 198) = ( 0.1388889 0.0801875 0.3342987), wk = 0.0025253 k( 199) = ( 0.1481482 0.0855334 0.3342987), wk = 0.0025253 k( 200) = ( 0.1574074 0.0908792 0.3342987), wk = 0.0025253 k( 201) = ( 0.1666667 0.0962250 0.3342987), wk = 0.0025253 k( 202) = ( 0.1759259 0.1015709 0.3342987), wk = 0.0025253 k( 203) = ( 0.1851852 0.1069167 0.3342987), wk = 0.0025253 k( 204) = ( 0.1944444 0.1122625 0.3342987), wk = 0.0025253 k( 205) = ( 0.2037037 0.1176084 0.3342987), wk = 0.0025253 k( 206) = ( 0.2129630 0.1229542 0.3342987), wk = 0.0025253 k( 207) = ( 0.2222222 0.1283001 0.3342987), wk = 0.0025253 k( 208) = ( 0.2314815 0.1336459 0.3342987), wk = 0.0025253 k( 209) = ( 0.2407407 0.1389917 0.3342987), wk = 0.0025253 k( 210) = ( 0.2500000 0.1443376 0.3342987), wk = 0.0025253 k( 211) = ( 0.2592593 0.1496834 0.3342987), wk = 0.0025253 k( 212) = ( 0.2685185 0.1550292 0.3342987), wk = 0.0025253 k( 213) = ( 0.2777778 0.1603751 0.3342987), wk = 0.0025253 k( 214) = ( 0.2870370 0.1657209 0.3342987), wk = 0.0025253 k( 215) = ( 0.2962963 0.1710667 0.3342987), wk = 0.0025253 k( 216) = ( 0.3055556 0.1764126 0.3342987), wk = 0.0025253 k( 217) = ( 0.3148148 0.1817584 0.3342987), wk = 0.0025253 k( 218) = ( 0.3240741 0.1871043 0.3342987), wk = 0.0025253 k( 219) = ( 0.3333333 0.1924501 0.3342987), wk = 0.0025253 k( 220) = ( 0.3425926 0.1977959 0.3342987), wk = 0.0025253 k( 221) = ( 0.3518519 0.2031418 0.3342987), wk = 0.0025253 k( 222) = ( 0.3611111 0.2084876 0.3342987), wk = 0.0025253 k( 223) = ( 0.3703704 0.2138334 0.3342987), wk = 0.0025253 k( 224) = ( 0.3796296 0.2191793 0.3342987), wk = 0.0025253 k( 225) = ( 0.3888889 0.2245251 0.3342987), wk = 0.0025253 k( 226) = ( 0.3981481 0.2298709 0.3342987), wk = 0.0025253 k( 227) = ( 0.4074074 0.2352168 0.3342987), wk = 0.0025253 k( 228) = ( 0.4166667 0.2405626 0.3342987), wk = 0.0025253 k( 229) = ( 0.4259259 0.2459085 0.3342987), wk = 0.0025253 k( 230) = ( 0.4351852 0.2512543 0.3342987), wk = 0.0025253 k( 231) = ( 0.4444444 0.2566001 0.3342987), wk = 0.0025253 k( 232) = ( 0.4537037 0.2619460 0.3342987), wk = 0.0025253 k( 233) = ( 0.4629630 0.2672918 0.3342987), wk = 0.0025253 k( 234) = ( 0.4722222 0.2726376 0.3342987), wk = 0.0025253 k( 235) = ( 0.4814815 0.2779835 0.3342987), wk = 0.0025253 k( 236) = ( 0.4907407 0.2833293 0.3342987), wk = 0.0025253 k( 237) = ( 0.5000000 0.2886751 0.3342987), wk = 0.0025253 k( 238) = ( 0.5000000 0.2886751 0.3342987), wk = 0.0025253 k( 239) = ( 0.4946237 0.2979872 0.3342987), wk = 0.0025253 k( 240) = ( 0.4892473 0.3072993 0.3342987), wk = 0.0025253 k( 241) = ( 0.4838710 0.3166114 0.3342987), wk = 0.0025253 k( 242) = ( 0.4784946 0.3259235 0.3342987), wk = 0.0025253 k( 243) = ( 0.4731183 0.3352356 0.3342987), wk = 0.0025253 k( 244) = ( 0.4677419 0.3445477 0.3342987), wk = 0.0025253 k( 245) = ( 0.4623656 0.3538598 0.3342987), wk = 0.0025253 k( 246) = ( 0.4569893 0.3631720 0.3342987), wk = 0.0025253 k( 247) = ( 0.4516129 0.3724840 0.3342987), wk = 0.0025253 k( 248) = ( 0.4462366 0.3817961 0.3342987), wk = 0.0025253 k( 249) = ( 0.4408602 0.3911082 0.3342987), wk = 0.0025253 k( 250) = ( 0.4354839 0.4004203 0.3342987), wk = 0.0025253 k( 251) = ( 0.4301075 0.4097325 0.3342987), wk = 0.0025253 k( 252) = ( 0.4247312 0.4190445 0.3342987), wk = 0.0025253 k( 253) = ( 0.4193548 0.4283566 0.3342987), wk = 0.0025253 k( 254) = ( 0.4139785 0.4376687 0.3342987), wk = 0.0025253 k( 255) = ( 0.4086021 0.4469809 0.3342987), wk = 0.0025253 k( 256) = ( 0.4032258 0.4562930 0.3342987), wk = 0.0025253 k( 257) = ( 0.3978495 0.4656051 0.3342987), wk = 0.0025253 k( 258) = ( 0.3924731 0.4749172 0.3342987), wk = 0.0025253 k( 259) = ( 0.3870968 0.4842293 0.3342987), wk = 0.0025253 k( 260) = ( 0.3817204 0.4935414 0.3342987), wk = 0.0025253 k( 261) = ( 0.3763441 0.5028535 0.3342987), wk = 0.0025253 k( 262) = ( 0.3709677 0.5121656 0.3342987), wk = 0.0025253 k( 263) = ( 0.3655914 0.5214777 0.3342987), wk = 0.0025253 k( 264) = ( 0.3602150 0.5307898 0.3342987), wk = 0.0025253 k( 265) = ( 0.3548387 0.5401019 0.3342987), wk = 0.0025253 k( 266) = ( 0.3494624 0.5494140 0.3342987), wk = 0.0025253 k( 267) = ( 0.3440860 0.5587261 0.3342987), wk = 0.0025253 k( 268) = ( 0.3387097 0.5680382 0.3342987), wk = 0.0025253 k( 269) = ( 0.3333333 0.5773503 0.3342987), wk = 0.0025253 k( 270) = ( 0.3333333 0.5773503 0.3342987), wk = 0.0025253 k( 271) = ( 0.3279570 0.5680382 0.3342987), wk = 0.0025253 k( 272) = ( 0.3225807 0.5587261 0.3342987), wk = 0.0025253 k( 273) = ( 0.3172043 0.5494140 0.3342987), wk = 0.0025253 k( 274) = ( 0.3118280 0.5401019 0.3342987), wk = 0.0025253 k( 275) = ( 0.3064516 0.5307898 0.3342987), wk = 0.0025253 k( 276) = ( 0.3010753 0.5214777 0.3342987), wk = 0.0025253 k( 277) = ( 0.2956989 0.5121656 0.3342987), wk = 0.0025253 k( 278) = ( 0.2903226 0.5028535 0.3342987), wk = 0.0025253 k( 279) = ( 0.2849462 0.4935414 0.3342987), wk = 0.0025253 k( 280) = ( 0.2795699 0.4842293 0.3342987), wk = 0.0025253 k( 281) = ( 0.2741936 0.4749172 0.3342987), wk = 0.0025253 k( 282) = ( 0.2688172 0.4656050 0.3342987), wk = 0.0025253 k( 283) = ( 0.2634409 0.4562930 0.3342987), wk = 0.0025253 k( 284) = ( 0.2580645 0.4469809 0.3342987), wk = 0.0025253 k( 285) = ( 0.2526882 0.4376687 0.3342987), wk = 0.0025253 k( 286) = ( 0.2473118 0.4283567 0.3342987), wk = 0.0025253 k( 287) = ( 0.2419355 0.4190445 0.3342987), wk = 0.0025253 k( 288) = ( 0.2365591 0.4097324 0.3342987), wk = 0.0025253 k( 289) = ( 0.2311828 0.4004204 0.3342987), wk = 0.0025253 k( 290) = ( 0.2258064 0.3911082 0.3342987), wk = 0.0025253 k( 291) = ( 0.2204301 0.3817962 0.3342987), wk = 0.0025253 k( 292) = ( 0.2150538 0.3724840 0.3342987), wk = 0.0025253 k( 293) = ( 0.2096774 0.3631719 0.3342987), wk = 0.0025253 k( 294) = ( 0.2043011 0.3538599 0.3342987), wk = 0.0025253 k( 295) = ( 0.1989247 0.3445477 0.3342987), wk = 0.0025253 k( 296) = ( 0.1935484 0.3352356 0.3342987), wk = 0.0025253 k( 297) = ( 0.1881720 0.3259235 0.3342987), wk = 0.0025253 k( 298) = ( 0.1827957 0.3166114 0.3342987), wk = 0.0025253 k( 299) = ( 0.1774194 0.3072993 0.3342987), wk = 0.0025253 k( 300) = ( 0.1720430 0.2979872 0.3342987), wk = 0.0025253 k( 301) = ( 0.1666667 0.2886751 0.3342987), wk = 0.0025253 k( 302) = ( 0.1612903 0.2793630 0.3342987), wk = 0.0025253 k( 303) = ( 0.1559140 0.2700509 0.3342987), wk = 0.0025253 k( 304) = ( 0.1505376 0.2607388 0.3342987), wk = 0.0025253 k( 305) = ( 0.1451613 0.2514267 0.3342987), wk = 0.0025253 k( 306) = ( 0.1397849 0.2421146 0.3342987), wk = 0.0025253 k( 307) = ( 0.1344086 0.2328025 0.3342987), wk = 0.0025253 k( 308) = ( 0.1290323 0.2234904 0.3342987), wk = 0.0025253 k( 309) = ( 0.1236559 0.2141783 0.3342987), wk = 0.0025253 k( 310) = ( 0.1182796 0.2048662 0.3342987), wk = 0.0025253 k( 311) = ( 0.1129032 0.1955541 0.3342987), wk = 0.0025253 k( 312) = ( 0.1075269 0.1862420 0.3342987), wk = 0.0025253 k( 313) = ( 0.1021505 0.1769299 0.3342987), wk = 0.0025253 k( 314) = ( 0.0967742 0.1676178 0.3342987), wk = 0.0025253 k( 315) = ( 0.0913979 0.1583057 0.3342987), wk = 0.0025253 k( 316) = ( 0.0860215 0.1489936 0.3342987), wk = 0.0025253 k( 317) = ( 0.0806452 0.1396815 0.3342987), wk = 0.0025253 k( 318) = ( 0.0752688 0.1303694 0.3342987), wk = 0.0025253 k( 319) = ( 0.0698925 0.1210573 0.3342987), wk = 0.0025253 k( 320) = ( 0.0645161 0.1117452 0.3342987), wk = 0.0025253 k( 321) = ( 0.0591398 0.1024331 0.3342987), wk = 0.0025253 k( 322) = ( 0.0537634 0.0931210 0.3342987), wk = 0.0025253 k( 323) = ( 0.0483871 0.0838089 0.3342987), wk = 0.0025253 k( 324) = ( 0.0430108 0.0744968 0.3342987), wk = 0.0025253 k( 325) = ( 0.0376344 0.0651847 0.3342987), wk = 0.0025253 k( 326) = ( 0.0322581 0.0558726 0.3342987), wk = 0.0025253 k( 327) = ( 0.0268817 0.0465605 0.3342987), wk = 0.0025253 k( 328) = ( 0.0215054 0.0372484 0.3342987), wk = 0.0025253 k( 329) = ( 0.0161290 0.0279363 0.3342987), wk = 0.0025253 k( 330) = ( 0.0107527 0.0186242 0.3342987), wk = 0.0025253 k( 331) = ( 0.0053763 0.0093121 0.3342987), wk = 0.0025253 k( 332) = ( 0.0000000 0.0000000 0.3342987), wk = 0.0025253 k( 333) = ( 0.5000000 0.2886751 0.3342987), wk = 0.0025253 k( 334) = ( 0.5000000 0.2886751 0.3235148), wk = 0.0025253 k( 335) = ( 0.5000000 0.2886751 0.3127310), wk = 0.0025253 k( 336) = ( 0.5000000 0.2886751 0.3019472), wk = 0.0025253 k( 337) = ( 0.5000000 0.2886751 0.2911633), wk = 0.0025253 k( 338) = ( 0.5000000 0.2886751 0.2803795), wk = 0.0025253 k( 339) = ( 0.5000000 0.2886751 0.2695957), wk = 0.0025253 k( 340) = ( 0.5000000 0.2886751 0.2588119), wk = 0.0025253 k( 341) = ( 0.5000000 0.2886751 0.2480280), wk = 0.0025253 k( 342) = ( 0.5000000 0.2886751 0.2372442), wk = 0.0025253 k( 343) = ( 0.5000000 0.2886751 0.2264604), wk = 0.0025253 k( 344) = ( 0.5000000 0.2886751 0.2156766), wk = 0.0025253 k( 345) = ( 0.5000000 0.2886751 0.2048927), wk = 0.0025253 k( 346) = ( 0.5000000 0.2886751 0.1941089), wk = 0.0025253 k( 347) = ( 0.5000000 0.2886751 0.1833251), wk = 0.0025253 k( 348) = ( 0.5000000 0.2886751 0.1725412), wk = 0.0025253 k( 349) = ( 0.5000000 0.2886751 0.1617574), wk = 0.0025253 k( 350) = ( 0.5000000 0.2886751 0.1509736), wk = 0.0025253 k( 351) = ( 0.5000000 0.2886751 0.1401898), wk = 0.0025253 k( 352) = ( 0.5000000 0.2886751 0.1294059), wk = 0.0025253 k( 353) = ( 0.5000000 0.2886751 0.1186221), wk = 0.0025253 k( 354) = ( 0.5000000 0.2886751 0.1078383), wk = 0.0025253 k( 355) = ( 0.5000000 0.2886751 0.0970544), wk = 0.0025253 k( 356) = ( 0.5000000 0.2886751 0.0862706), wk = 0.0025253 k( 357) = ( 0.5000000 0.2886751 0.0754868), wk = 0.0025253 k( 358) = ( 0.5000000 0.2886751 0.0647030), wk = 0.0025253 k( 359) = ( 0.5000000 0.2886751 0.0539191), wk = 0.0025253 k( 360) = ( 0.5000000 0.2886751 0.0431353), wk = 0.0025253 k( 361) = ( 0.5000000 0.2886751 0.0323515), wk = 0.0025253 k( 362) = ( 0.5000000 0.2886751 0.0215677), wk = 0.0025253 k( 363) = ( 0.5000000 0.2886751 0.0107838), wk = 0.0025253 k( 364) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0025253 k( 365) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0025253 k( 366) = ( 0.3333333 0.5773503 0.0107838), wk = 0.0025253 k( 367) = ( 0.3333333 0.5773503 0.0215677), wk = 0.0025253 k( 368) = ( 0.3333333 0.5773503 0.0323515), wk = 0.0025253 k( 369) = ( 0.3333333 0.5773503 0.0431353), wk = 0.0025253 k( 370) = ( 0.3333333 0.5773503 0.0539191), wk = 0.0025253 k( 371) = ( 0.3333333 0.5773503 0.0647030), wk = 0.0025253 k( 372) = ( 0.3333333 0.5773503 0.0754868), wk = 0.0025253 k( 373) = ( 0.3333333 0.5773503 0.0862706), wk = 0.0025253 k( 374) = ( 0.3333333 0.5773503 0.0970544), wk = 0.0025253 k( 375) = ( 0.3333333 0.5773503 0.1078383), wk = 0.0025253 k( 376) = ( 0.3333333 0.5773503 0.1186221), wk = 0.0025253 k( 377) = ( 0.3333333 0.5773503 0.1294059), wk = 0.0025253 k( 378) = ( 0.3333333 0.5773503 0.1401898), wk = 0.0025253 k( 379) = ( 0.3333333 0.5773503 0.1509736), wk = 0.0025253 k( 380) = ( 0.3333333 0.5773503 0.1617574), wk = 0.0025253 k( 381) = ( 0.3333333 0.5773503 0.1725412), wk = 0.0025253 k( 382) = ( 0.3333333 0.5773503 0.1833251), wk = 0.0025253 k( 383) = ( 0.3333333 0.5773503 0.1941089), wk = 0.0025253 k( 384) = ( 0.3333333 0.5773503 0.2048927), wk = 0.0025253 k( 385) = ( 0.3333333 0.5773503 0.2156766), wk = 0.0025253 k( 386) = ( 0.3333333 0.5773503 0.2264604), wk = 0.0025253 k( 387) = ( 0.3333333 0.5773503 0.2372442), wk = 0.0025253 k( 388) = ( 0.3333333 0.5773503 0.2480280), wk = 0.0025253 k( 389) = ( 0.3333333 0.5773503 0.2588119), wk = 0.0025253 k( 390) = ( 0.3333333 0.5773503 0.2695957), wk = 0.0025253 k( 391) = ( 0.3333333 0.5773503 0.2803795), wk = 0.0025253 k( 392) = ( 0.3333333 0.5773503 0.2911633), wk = 0.0025253 k( 393) = ( 0.3333333 0.5773503 0.3019472), wk = 0.0025253 k( 394) = ( 0.3333333 0.5773503 0.3127310), wk = 0.0025253 k( 395) = ( 0.3333333 0.5773503 0.3235148), wk = 0.0025253 k( 396) = ( 0.3333333 0.5773503 0.3342987), wk = 0.0025253 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 2) = ( 0.0092593 0.0000000 0.0000000), wk = 0.0025253 k( 3) = ( 0.0185185 0.0000000 0.0000000), wk = 0.0025253 k( 4) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0025253 k( 5) = ( 0.0370370 0.0000000 0.0000000), wk = 0.0025253 k( 6) = ( 0.0462963 0.0000000 0.0000000), wk = 0.0025253 k( 7) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0025253 k( 8) = ( 0.0648148 0.0000000 0.0000000), wk = 0.0025253 k( 9) = ( 0.0740741 0.0000000 0.0000000), wk = 0.0025253 k( 10) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0025253 k( 11) = ( 0.0925926 0.0000000 0.0000000), wk = 0.0025253 k( 12) = ( 0.1018518 0.0000000 0.0000000), wk = 0.0025253 k( 13) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0025253 k( 14) = ( 0.1203704 0.0000000 0.0000000), wk = 0.0025253 k( 15) = ( 0.1296296 0.0000000 0.0000000), wk = 0.0025253 k( 16) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0025253 k( 17) = ( 0.1481482 0.0000000 0.0000000), wk = 0.0025253 k( 18) = ( 0.1574074 0.0000000 0.0000000), wk = 0.0025253 k( 19) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0025253 k( 20) = ( 0.1759259 0.0000000 0.0000000), wk = 0.0025253 k( 21) = ( 0.1851852 0.0000000 0.0000000), wk = 0.0025253 k( 22) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0025253 k( 23) = ( 0.2037037 0.0000000 0.0000000), wk = 0.0025253 k( 24) = ( 0.2129630 0.0000000 0.0000000), wk = 0.0025253 k( 25) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0025253 k( 26) = ( 0.2314815 0.0000000 0.0000000), wk = 0.0025253 k( 27) = ( 0.2407407 0.0000000 0.0000000), wk = 0.0025253 k( 28) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0025253 k( 29) = ( 0.2592593 0.0000000 0.0000000), wk = 0.0025253 k( 30) = ( 0.2685185 0.0000000 0.0000000), wk = 0.0025253 k( 31) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0025253 k( 32) = ( 0.2870370 0.0000000 0.0000000), wk = 0.0025253 k( 33) = ( 0.2962963 0.0000000 0.0000000), wk = 0.0025253 k( 34) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0025253 k( 35) = ( 0.3148148 0.0000000 0.0000000), wk = 0.0025253 k( 36) = ( 0.3240741 0.0000000 0.0000000), wk = 0.0025253 k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0025253 k( 38) = ( 0.3425926 0.0000000 0.0000000), wk = 0.0025253 k( 39) = ( 0.3518519 0.0000000 0.0000000), wk = 0.0025253 k( 40) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0025253 k( 41) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0025253 k( 42) = ( 0.3796296 0.0000000 0.0000000), wk = 0.0025253 k( 43) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0025253 k( 44) = ( 0.3981481 0.0000000 0.0000000), wk = 0.0025253 k( 45) = ( 0.4074074 0.0000000 0.0000000), wk = 0.0025253 k( 46) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0025253 k( 47) = ( 0.4259259 0.0000000 0.0000000), wk = 0.0025253 k( 48) = ( 0.4351852 0.0000000 0.0000000), wk = 0.0025253 k( 49) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0025253 k( 50) = ( 0.4537037 0.0000000 0.0000000), wk = 0.0025253 k( 51) = ( 0.4629630 0.0000000 0.0000000), wk = 0.0025253 k( 52) = ( 0.4722222 0.0000000 0.0000000), wk = 0.0025253 k( 53) = ( 0.4814815 0.0000000 0.0000000), wk = 0.0025253 k( 54) = ( 0.4907407 0.0000000 0.0000000), wk = 0.0025253 k( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 56) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 57) = ( 0.4946237 0.0107527 0.0000000), wk = 0.0025253 k( 58) = ( 0.4892473 0.0215054 0.0000000), wk = 0.0025253 k( 59) = ( 0.4838710 0.0322581 0.0000000), wk = 0.0025253 k( 60) = ( 0.4784946 0.0430108 0.0000000), wk = 0.0025253 k( 61) = ( 0.4731183 0.0537634 0.0000000), wk = 0.0025253 k( 62) = ( 0.4677419 0.0645161 0.0000000), wk = 0.0025253 k( 63) = ( 0.4623656 0.0752688 0.0000000), wk = 0.0025253 k( 64) = ( 0.4569893 0.0860215 0.0000000), wk = 0.0025253 k( 65) = ( 0.4516129 0.0967742 0.0000000), wk = 0.0025253 k( 66) = ( 0.4462366 0.1075269 0.0000000), wk = 0.0025253 k( 67) = ( 0.4408602 0.1182796 0.0000000), wk = 0.0025253 k( 68) = ( 0.4354839 0.1290323 0.0000000), wk = 0.0025253 k( 69) = ( 0.4301075 0.1397849 0.0000000), wk = 0.0025253 k( 70) = ( 0.4247312 0.1505376 0.0000000), wk = 0.0025253 k( 71) = ( 0.4193548 0.1612903 0.0000000), wk = 0.0025253 k( 72) = ( 0.4139785 0.1720430 0.0000000), wk = 0.0025253 k( 73) = ( 0.4086021 0.1827957 0.0000000), wk = 0.0025253 k( 74) = ( 0.4032258 0.1935484 0.0000000), wk = 0.0025253 k( 75) = ( 0.3978495 0.2043011 0.0000000), wk = 0.0025253 k( 76) = ( 0.3924731 0.2150538 0.0000000), wk = 0.0025253 k( 77) = ( 0.3870968 0.2258064 0.0000000), wk = 0.0025253 k( 78) = ( 0.3817204 0.2365591 0.0000000), wk = 0.0025253 k( 79) = ( 0.3763441 0.2473118 0.0000000), wk = 0.0025253 k( 80) = ( 0.3709677 0.2580645 0.0000000), wk = 0.0025253 k( 81) = ( 0.3655914 0.2688172 0.0000000), wk = 0.0025253 k( 82) = ( 0.3602150 0.2795699 0.0000000), wk = 0.0025253 k( 83) = ( 0.3548387 0.2903226 0.0000000), wk = 0.0025253 k( 84) = ( 0.3494624 0.3010753 0.0000000), wk = 0.0025253 k( 85) = ( 0.3440860 0.3118280 0.0000000), wk = 0.0025253 k( 86) = ( 0.3387097 0.3225807 0.0000000), wk = 0.0025253 k( 87) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025253 k( 88) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025253 k( 89) = ( 0.3279570 0.3279570 0.0000000), wk = 0.0025253 k( 90) = ( 0.3225807 0.3225807 0.0000000), wk = 0.0025253 k( 91) = ( 0.3172043 0.3172043 0.0000000), wk = 0.0025253 k( 92) = ( 0.3118280 0.3118280 0.0000000), wk = 0.0025253 k( 93) = ( 0.3064516 0.3064516 0.0000000), wk = 0.0025253 k( 94) = ( 0.3010753 0.3010753 0.0000000), wk = 0.0025253 k( 95) = ( 0.2956989 0.2956989 0.0000000), wk = 0.0025253 k( 96) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0025253 k( 97) = ( 0.2849462 0.2849462 0.0000000), wk = 0.0025253 k( 98) = ( 0.2795699 0.2795699 0.0000000), wk = 0.0025253 k( 99) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0025253 k( 100) = ( 0.2688172 0.2688172 0.0000000), wk = 0.0025253 k( 101) = ( 0.2634409 0.2634409 0.0000000), wk = 0.0025253 k( 102) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0025253 k( 103) = ( 0.2526882 0.2526882 0.0000000), wk = 0.0025253 k( 104) = ( 0.2473118 0.2473118 0.0000000), wk = 0.0025253 k( 105) = ( 0.2419355 0.2419355 0.0000000), wk = 0.0025253 k( 106) = ( 0.2365591 0.2365591 0.0000000), wk = 0.0025253 k( 107) = ( 0.2311828 0.2311828 0.0000000), wk = 0.0025253 k( 108) = ( 0.2258064 0.2258064 0.0000000), wk = 0.0025253 k( 109) = ( 0.2204301 0.2204301 0.0000000), wk = 0.0025253 k( 110) = ( 0.2150538 0.2150538 0.0000000), wk = 0.0025253 k( 111) = ( 0.2096774 0.2096774 0.0000000), wk = 0.0025253 k( 112) = ( 0.2043011 0.2043011 0.0000000), wk = 0.0025253 k( 113) = ( 0.1989247 0.1989247 0.0000000), wk = 0.0025253 k( 114) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0025253 k( 115) = ( 0.1881720 0.1881720 0.0000000), wk = 0.0025253 k( 116) = ( 0.1827957 0.1827957 -0.0000000), wk = 0.0025253 k( 117) = ( 0.1774194 0.1774193 0.0000000), wk = 0.0025253 k( 118) = ( 0.1720430 0.1720430 0.0000000), wk = 0.0025253 k( 119) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0025253 k( 120) = ( 0.1612903 0.1612903 0.0000000), wk = 0.0025253 k( 121) = ( 0.1559140 0.1559140 0.0000000), wk = 0.0025253 k( 122) = ( 0.1505376 0.1505376 0.0000000), wk = 0.0025253 k( 123) = ( 0.1451613 0.1451613 0.0000000), wk = 0.0025253 k( 124) = ( 0.1397849 0.1397850 0.0000000), wk = 0.0025253 k( 125) = ( 0.1344086 0.1344086 0.0000000), wk = 0.0025253 k( 126) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0025253 k( 127) = ( 0.1236559 0.1236559 0.0000000), wk = 0.0025253 k( 128) = ( 0.1182796 0.1182796 0.0000000), wk = 0.0025253 k( 129) = ( 0.1129032 0.1129032 0.0000000), wk = 0.0025253 k( 130) = ( 0.1075269 0.1075269 0.0000000), wk = 0.0025253 k( 131) = ( 0.1021505 0.1021505 0.0000000), wk = 0.0025253 k( 132) = ( 0.0967742 0.0967742 0.0000000), wk = 0.0025253 k( 133) = ( 0.0913979 0.0913978 -0.0000000), wk = 0.0025253 k( 134) = ( 0.0860215 0.0860215 -0.0000000), wk = 0.0025253 k( 135) = ( 0.0806452 0.0806452 0.0000000), wk = 0.0025253 k( 136) = ( 0.0752688 0.0752688 0.0000000), wk = 0.0025253 k( 137) = ( 0.0698925 0.0698925 0.0000000), wk = 0.0025253 k( 138) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0025253 k( 139) = ( 0.0591398 0.0591398 0.0000000), wk = 0.0025253 k( 140) = ( 0.0537634 0.0537634 0.0000000), wk = 0.0025253 k( 141) = ( 0.0483871 0.0483871 0.0000000), wk = 0.0025253 k( 142) = ( 0.0430108 0.0430108 0.0000000), wk = 0.0025253 k( 143) = ( 0.0376344 0.0376344 0.0000000), wk = 0.0025253 k( 144) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0025253 k( 145) = ( 0.0268817 0.0268817 0.0000000), wk = 0.0025253 k( 146) = ( 0.0215054 0.0215054 0.0000000), wk = 0.0025253 k( 147) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0025253 k( 148) = ( 0.0107527 0.0107527 0.0000000), wk = 0.0025253 k( 149) = ( 0.0053763 0.0053763 0.0000000), wk = 0.0025253 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025253 k( 152) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0025253 k( 153) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0025253 k( 154) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0025253 k( 155) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0025253 k( 156) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0025253 k( 157) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0025253 k( 158) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0025253 k( 159) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0025253 k( 160) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0025253 k( 161) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0025253 k( 162) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0025253 k( 163) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0025253 k( 164) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0025253 k( 165) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0025253 k( 166) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0025253 k( 167) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0025253 k( 168) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0025253 k( 169) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0025253 k( 170) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0025253 k( 171) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0025253 k( 172) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0025253 k( 173) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0025253 k( 174) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0025253 k( 175) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0025253 k( 176) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0025253 k( 177) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0025253 k( 178) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0025253 k( 179) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0025253 k( 180) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0025253 k( 181) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0025253 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 183) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 184) = ( 0.0092593 0.0000000 0.5000000), wk = 0.0025253 k( 185) = ( 0.0185185 0.0000000 0.5000000), wk = 0.0025253 k( 186) = ( 0.0277778 0.0000000 0.5000000), wk = 0.0025253 k( 187) = ( 0.0370370 0.0000000 0.5000000), wk = 0.0025253 k( 188) = ( 0.0462963 0.0000000 0.5000000), wk = 0.0025253 k( 189) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0025253 k( 190) = ( 0.0648148 0.0000000 0.5000000), wk = 0.0025253 k( 191) = ( 0.0740741 0.0000000 0.5000000), wk = 0.0025253 k( 192) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0025253 k( 193) = ( 0.0925926 0.0000000 0.5000000), wk = 0.0025253 k( 194) = ( 0.1018518 0.0000000 0.5000000), wk = 0.0025253 k( 195) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0025253 k( 196) = ( 0.1203704 0.0000000 0.5000000), wk = 0.0025253 k( 197) = ( 0.1296296 0.0000000 0.5000000), wk = 0.0025253 k( 198) = ( 0.1388889 0.0000000 0.5000000), wk = 0.0025253 k( 199) = ( 0.1481482 0.0000000 0.5000000), wk = 0.0025253 k( 200) = ( 0.1574074 0.0000000 0.5000000), wk = 0.0025253 k( 201) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0025253 k( 202) = ( 0.1759259 0.0000000 0.5000000), wk = 0.0025253 k( 203) = ( 0.1851852 0.0000000 0.5000000), wk = 0.0025253 k( 204) = ( 0.1944444 0.0000000 0.5000000), wk = 0.0025253 k( 205) = ( 0.2037037 0.0000000 0.5000000), wk = 0.0025253 k( 206) = ( 0.2129630 0.0000000 0.5000000), wk = 0.0025253 k( 207) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0025253 k( 208) = ( 0.2314815 0.0000000 0.5000000), wk = 0.0025253 k( 209) = ( 0.2407407 0.0000000 0.5000000), wk = 0.0025253 k( 210) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0025253 k( 211) = ( 0.2592593 0.0000000 0.5000000), wk = 0.0025253 k( 212) = ( 0.2685185 0.0000000 0.5000000), wk = 0.0025253 k( 213) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0025253 k( 214) = ( 0.2870370 0.0000000 0.5000000), wk = 0.0025253 k( 215) = ( 0.2962963 0.0000000 0.5000000), wk = 0.0025253 k( 216) = ( 0.3055556 0.0000000 0.5000000), wk = 0.0025253 k( 217) = ( 0.3148148 0.0000000 0.5000000), wk = 0.0025253 k( 218) = ( 0.3240741 0.0000000 0.5000000), wk = 0.0025253 k( 219) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0025253 k( 220) = ( 0.3425926 0.0000000 0.5000000), wk = 0.0025253 k( 221) = ( 0.3518519 0.0000000 0.5000000), wk = 0.0025253 k( 222) = ( 0.3611111 0.0000000 0.5000000), wk = 0.0025253 k( 223) = ( 0.3703704 0.0000000 0.5000000), wk = 0.0025253 k( 224) = ( 0.3796296 0.0000000 0.5000000), wk = 0.0025253 k( 225) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0025253 k( 226) = ( 0.3981481 0.0000000 0.5000000), wk = 0.0025253 k( 227) = ( 0.4074074 0.0000000 0.5000000), wk = 0.0025253 k( 228) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0025253 k( 229) = ( 0.4259259 0.0000000 0.5000000), wk = 0.0025253 k( 230) = ( 0.4351852 0.0000000 0.5000000), wk = 0.0025253 k( 231) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0025253 k( 232) = ( 0.4537037 0.0000000 0.5000000), wk = 0.0025253 k( 233) = ( 0.4629630 0.0000000 0.5000000), wk = 0.0025253 k( 234) = ( 0.4722222 0.0000000 0.5000000), wk = 0.0025253 k( 235) = ( 0.4814815 0.0000000 0.5000000), wk = 0.0025253 k( 236) = ( 0.4907407 0.0000000 0.5000000), wk = 0.0025253 k( 237) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 238) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 239) = ( 0.4946237 0.0107527 0.5000000), wk = 0.0025253 k( 240) = ( 0.4892473 0.0215054 0.5000000), wk = 0.0025253 k( 241) = ( 0.4838710 0.0322581 0.5000000), wk = 0.0025253 k( 242) = ( 0.4784946 0.0430108 0.5000000), wk = 0.0025253 k( 243) = ( 0.4731183 0.0537634 0.5000000), wk = 0.0025253 k( 244) = ( 0.4677419 0.0645161 0.5000000), wk = 0.0025253 k( 245) = ( 0.4623656 0.0752688 0.5000000), wk = 0.0025253 k( 246) = ( 0.4569893 0.0860215 0.5000000), wk = 0.0025253 k( 247) = ( 0.4516129 0.0967742 0.5000000), wk = 0.0025253 k( 248) = ( 0.4462366 0.1075269 0.5000000), wk = 0.0025253 k( 249) = ( 0.4408602 0.1182796 0.5000000), wk = 0.0025253 k( 250) = ( 0.4354839 0.1290323 0.5000000), wk = 0.0025253 k( 251) = ( 0.4301075 0.1397849 0.5000000), wk = 0.0025253 k( 252) = ( 0.4247312 0.1505376 0.5000000), wk = 0.0025253 k( 253) = ( 0.4193548 0.1612903 0.5000000), wk = 0.0025253 k( 254) = ( 0.4139785 0.1720430 0.5000000), wk = 0.0025253 k( 255) = ( 0.4086021 0.1827957 0.5000000), wk = 0.0025253 k( 256) = ( 0.4032258 0.1935484 0.5000000), wk = 0.0025253 k( 257) = ( 0.3978495 0.2043011 0.5000000), wk = 0.0025253 k( 258) = ( 0.3924731 0.2150538 0.5000000), wk = 0.0025253 k( 259) = ( 0.3870968 0.2258064 0.5000000), wk = 0.0025253 k( 260) = ( 0.3817204 0.2365591 0.5000000), wk = 0.0025253 k( 261) = ( 0.3763441 0.2473118 0.5000000), wk = 0.0025253 k( 262) = ( 0.3709677 0.2580645 0.5000000), wk = 0.0025253 k( 263) = ( 0.3655914 0.2688172 0.5000000), wk = 0.0025253 k( 264) = ( 0.3602150 0.2795699 0.5000000), wk = 0.0025253 k( 265) = ( 0.3548387 0.2903226 0.5000000), wk = 0.0025253 k( 266) = ( 0.3494624 0.3010753 0.5000000), wk = 0.0025253 k( 267) = ( 0.3440860 0.3118280 0.5000000), wk = 0.0025253 k( 268) = ( 0.3387097 0.3225807 0.5000000), wk = 0.0025253 k( 269) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025253 k( 270) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025253 k( 271) = ( 0.3279570 0.3279570 0.5000000), wk = 0.0025253 k( 272) = ( 0.3225807 0.3225807 0.5000000), wk = 0.0025253 k( 273) = ( 0.3172043 0.3172043 0.5000000), wk = 0.0025253 k( 274) = ( 0.3118280 0.3118280 0.5000000), wk = 0.0025253 k( 275) = ( 0.3064516 0.3064516 0.5000000), wk = 0.0025253 k( 276) = ( 0.3010753 0.3010753 0.5000000), wk = 0.0025253 k( 277) = ( 0.2956989 0.2956989 0.5000000), wk = 0.0025253 k( 278) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0025253 k( 279) = ( 0.2849462 0.2849462 0.5000000), wk = 0.0025253 k( 280) = ( 0.2795699 0.2795699 0.5000000), wk = 0.0025253 k( 281) = ( 0.2741936 0.2741936 0.5000000), wk = 0.0025253 k( 282) = ( 0.2688172 0.2688172 0.5000000), wk = 0.0025253 k( 283) = ( 0.2634409 0.2634409 0.5000000), wk = 0.0025253 k( 284) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0025253 k( 285) = ( 0.2526882 0.2526882 0.5000000), wk = 0.0025253 k( 286) = ( 0.2473118 0.2473118 0.5000000), wk = 0.0025253 k( 287) = ( 0.2419355 0.2419355 0.5000000), wk = 0.0025253 k( 288) = ( 0.2365591 0.2365591 0.5000000), wk = 0.0025253 k( 289) = ( 0.2311828 0.2311828 0.5000000), wk = 0.0025253 k( 290) = ( 0.2258064 0.2258064 0.5000000), wk = 0.0025253 k( 291) = ( 0.2204301 0.2204301 0.5000000), wk = 0.0025253 k( 292) = ( 0.2150538 0.2150538 0.5000000), wk = 0.0025253 k( 293) = ( 0.2096774 0.2096774 0.5000000), wk = 0.0025253 k( 294) = ( 0.2043011 0.2043011 0.5000000), wk = 0.0025253 k( 295) = ( 0.1989247 0.1989247 0.5000000), wk = 0.0025253 k( 296) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0025253 k( 297) = ( 0.1881720 0.1881720 0.5000000), wk = 0.0025253 k( 298) = ( 0.1827957 0.1827957 0.5000000), wk = 0.0025253 k( 299) = ( 0.1774194 0.1774193 0.5000000), wk = 0.0025253 k( 300) = ( 0.1720430 0.1720430 0.5000000), wk = 0.0025253 k( 301) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0025253 k( 302) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0025253 k( 303) = ( 0.1559140 0.1559140 0.5000000), wk = 0.0025253 k( 304) = ( 0.1505376 0.1505376 0.5000000), wk = 0.0025253 k( 305) = ( 0.1451613 0.1451613 0.5000000), wk = 0.0025253 k( 306) = ( 0.1397849 0.1397850 0.5000000), wk = 0.0025253 k( 307) = ( 0.1344086 0.1344086 0.5000000), wk = 0.0025253 k( 308) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0025253 k( 309) = ( 0.1236559 0.1236559 0.5000000), wk = 0.0025253 k( 310) = ( 0.1182796 0.1182796 0.5000000), wk = 0.0025253 k( 311) = ( 0.1129032 0.1129032 0.5000000), wk = 0.0025253 k( 312) = ( 0.1075269 0.1075269 0.5000000), wk = 0.0025253 k( 313) = ( 0.1021505 0.1021505 0.5000000), wk = 0.0025253 k( 314) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0025253 k( 315) = ( 0.0913979 0.0913978 0.5000000), wk = 0.0025253 k( 316) = ( 0.0860215 0.0860215 0.5000000), wk = 0.0025253 k( 317) = ( 0.0806452 0.0806452 0.5000000), wk = 0.0025253 k( 318) = ( 0.0752688 0.0752688 0.5000000), wk = 0.0025253 k( 319) = ( 0.0698925 0.0698925 0.5000000), wk = 0.0025253 k( 320) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0025253 k( 321) = ( 0.0591398 0.0591398 0.5000000), wk = 0.0025253 k( 322) = ( 0.0537634 0.0537634 0.5000000), wk = 0.0025253 k( 323) = ( 0.0483871 0.0483871 0.5000000), wk = 0.0025253 k( 324) = ( 0.0430108 0.0430108 0.5000000), wk = 0.0025253 k( 325) = ( 0.0376344 0.0376344 0.5000000), wk = 0.0025253 k( 326) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0025253 k( 327) = ( 0.0268817 0.0268817 0.5000000), wk = 0.0025253 k( 328) = ( 0.0215054 0.0215054 0.5000000), wk = 0.0025253 k( 329) = ( 0.0161290 0.0161290 0.5000000), wk = 0.0025253 k( 330) = ( 0.0107527 0.0107527 0.5000000), wk = 0.0025253 k( 331) = ( 0.0053763 0.0053763 0.5000000), wk = 0.0025253 k( 332) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025253 k( 333) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025253 k( 334) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0025253 k( 335) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0025253 k( 336) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0025253 k( 337) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0025253 k( 338) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0025253 k( 339) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0025253 k( 340) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0025253 k( 341) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0025253 k( 342) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0025253 k( 343) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0025253 k( 344) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0025253 k( 345) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0025253 k( 346) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0025253 k( 347) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0025253 k( 348) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0025253 k( 349) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0025253 k( 350) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0025253 k( 351) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0025253 k( 352) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0025253 k( 353) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0025253 k( 354) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0025253 k( 355) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0025253 k( 356) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0025253 k( 357) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0025253 k( 358) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0025253 k( 359) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0025253 k( 360) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0025253 k( 361) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0025253 k( 362) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0025253 k( 363) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0025253 k( 364) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0025253 k( 365) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0025253 k( 366) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0025253 k( 367) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0025253 k( 368) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0025253 k( 369) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0025253 k( 370) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0025253 k( 371) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0025253 k( 372) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0025253 k( 373) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0025253 k( 374) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0025253 k( 375) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0025253 k( 376) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0025253 k( 377) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0025253 k( 378) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0025253 k( 379) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0025253 k( 380) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0025253 k( 381) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0025253 k( 382) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0025253 k( 383) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0025253 k( 384) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0025253 k( 385) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0025253 k( 386) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0025253 k( 387) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0025253 k( 388) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0025253 k( 389) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0025253 k( 390) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0025253 k( 391) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0025253 k( 392) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0025253 k( 393) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0025253 k( 394) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0025253 k( 395) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0025253 k( 396) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0025253 Dense grid: 50199 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13439 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 28) NL pseudopotentials 0.04 Mb ( 37, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1049) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 74, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) The potential is recalculated from file : ./AuCN.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.0 secs Computing kpt #: 2 total cpu time spent up to now is 41.3 secs Computing kpt #: 3 total cpu time spent up to now is 41.7 secs Computing kpt #: 4 total cpu time spent up to now is 42.2 secs Computing kpt #: 5 total cpu time spent up to now is 42.7 secs Computing kpt #: 6 total cpu time spent up to now is 43.1 secs Computing kpt #: 7 total cpu time spent up to now is 43.5 secs Computing kpt #: 8 total cpu time spent up to now is 43.9 secs Computing kpt #: 9 total cpu time spent up to now is 44.2 secs Computing kpt #: 10 total cpu time spent up to now is 44.6 secs Computing kpt #: 11 total cpu time spent up to now is 45.0 secs Computing kpt #: 12 total cpu time spent up to now is 45.4 secs Computing kpt #: 13 total cpu time spent up to now is 45.8 secs Computing kpt #: 14 total cpu time spent up to now is 46.2 secs Computing kpt #: 15 total cpu time spent up to now is 46.6 secs Computing kpt #: 16 total cpu time spent up to now is 47.0 secs Computing kpt #: 17 total cpu time spent up to now is 47.4 secs Computing kpt #: 18 total cpu time spent up to now is 47.8 secs Computing kpt #: 19 total cpu time spent up to now is 48.2 secs Computing kpt #: 20 total cpu time spent up to now is 48.6 secs Computing kpt #: 21 total cpu time spent up to now is 49.0 secs Computing kpt #: 22 total cpu time spent up to now is 49.4 secs Computing kpt #: 23 total cpu time spent up to now is 49.8 secs Computing kpt #: 24 total cpu time spent up to now is 50.3 secs Computing kpt #: 25 total cpu time spent up to now is 50.7 secs Computing kpt #: 26 total cpu time spent up to now is 51.2 secs Computing kpt #: 27 total cpu time spent up to now is 51.6 secs Computing kpt #: 28 total cpu time spent up to now is 52.1 secs Computing kpt #: 29 total cpu time spent up to now is 52.6 secs Computing kpt #: 30 total cpu time spent up to now is 53.2 secs Computing kpt #: 31 total cpu time spent up to now is 53.7 secs Computing kpt #: 32 total cpu time spent up to now is 54.2 secs Computing kpt #: 33 total cpu time spent up to now is 54.6 secs Computing kpt #: 34 total cpu time spent up to now is 55.1 secs Computing kpt #: 35 total cpu time spent up to now is 55.5 secs Computing kpt #: 36 total cpu time spent up to now is 55.9 secs Computing kpt #: 37 total cpu time spent up to now is 56.5 secs Computing kpt #: 38 total cpu time spent up to now is 57.1 secs Computing kpt #: 39 total cpu time spent up to now is 57.5 secs Computing kpt #: 40 total cpu time spent up to now is 58.0 secs Computing kpt #: 41 total cpu time spent up to now is 58.4 secs Computing kpt #: 42 total cpu time spent up to now is 58.8 secs Computing kpt #: 43 total cpu time spent up to now is 59.2 secs Computing kpt #: 44 total cpu time spent up to now is 59.5 secs Computing kpt #: 45 total cpu time spent up to now is 59.9 secs Computing kpt #: 46 total cpu time spent up to now is 60.3 secs Computing kpt #: 47 total cpu time spent up to now is 60.6 secs Computing kpt #: 48 total cpu time spent up to now is 61.0 secs Computing kpt #: 49 total cpu time spent up to now is 61.3 secs Computing kpt #: 50 total cpu time spent up to now is 61.8 secs Computing kpt #: 51 total cpu time spent up to now is 62.3 secs Computing kpt #: 52 total cpu time spent up to now is 62.8 secs Computing kpt #: 53 total cpu time spent up to now is 63.3 secs Computing kpt #: 54 total cpu time spent up to now is 63.7 secs Computing kpt #: 55 total cpu time spent up to now is 64.1 secs Computing kpt #: 56 total cpu time spent up to now is 64.8 secs Computing kpt #: 57 total cpu time spent up to now is 65.2 secs Computing kpt #: 58 total cpu time spent up to now is 65.6 secs Computing kpt #: 59 total cpu time spent up to now is 66.1 secs Computing kpt #: 60 total cpu time spent up to now is 66.5 secs Computing kpt #: 61 total cpu time spent up to now is 67.0 secs Computing kpt #: 62 total cpu time spent up to now is 67.4 secs Computing kpt #: 63 total cpu time spent up to now is 67.8 secs Computing kpt #: 64 total cpu time spent up to now is 68.2 secs Computing kpt #: 65 total cpu time spent up to now is 68.6 secs Computing kpt #: 66 total cpu time spent up to now is 69.0 secs Computing kpt #: 67 total cpu time spent up to now is 69.6 secs Computing kpt #: 68 total cpu time spent up to now is 70.0 secs Computing kpt #: 69 total cpu time spent up to now is 70.6 secs Computing kpt #: 70 total cpu time spent up to now is 71.1 secs Computing kpt #: 71 total cpu time spent up to now is 71.7 secs Computing kpt #: 72 total cpu time spent up to now is 72.2 secs Computing kpt #: 73 total cpu time spent up to now is 72.9 secs Computing kpt #: 74 total cpu time spent up to now is 73.6 secs Computing kpt #: 75 total cpu time spent up to now is 74.5 secs Computing kpt #: 76 total cpu time spent up to now is 75.0 secs Computing kpt #: 77 total cpu time spent up to now is 75.6 secs Computing kpt #: 78 total cpu time spent up to now is 76.1 secs Computing kpt #: 79 total cpu time spent up to now is 76.7 secs Computing kpt #: 80 total cpu time spent up to now is 77.1 secs Computing kpt #: 81 total cpu time spent up to now is 77.5 secs Computing kpt #: 82 total cpu time spent up to now is 77.9 secs Computing kpt #: 83 total cpu time spent up to now is 78.3 secs Computing kpt #: 84 total cpu time spent up to now is 78.7 secs Computing kpt #: 85 total cpu time spent up to now is 79.1 secs Computing kpt #: 86 total cpu time spent up to now is 79.4 secs Computing kpt #: 87 total cpu time spent up to now is 79.8 secs Computing kpt #: 88 total cpu time spent up to now is 80.2 secs Computing kpt #: 89 total cpu time spent up to now is 80.5 secs Computing kpt #: 90 total cpu time spent up to now is 81.0 secs Computing kpt #: 91 total cpu time spent up to now is 81.4 secs Computing kpt #: 92 total cpu time spent up to now is 81.8 secs Computing kpt #: 93 total cpu time spent up to now is 82.4 secs Computing kpt #: 94 total cpu time spent up to now is 83.0 secs Computing kpt #: 95 total cpu time spent up to now is 83.5 secs Computing kpt #: 96 total cpu time spent up to now is 84.0 secs Computing kpt #: 97 total cpu time spent up to now is 84.6 secs Computing kpt #: 98 total cpu time spent up to now is 85.2 secs Computing kpt #: 99 total cpu time spent up to now is 86.5 secs Computing kpt #: 100 total cpu time spent up to now is 87.8 secs Computing kpt #: 101 total cpu time spent up to now is 88.8 secs Computing kpt #: 102 total cpu time spent up to now is 89.9 secs Computing kpt #: 103 total cpu time spent up to now is 90.5 secs Computing kpt #: 104 total cpu time spent up to now is 91.0 secs Computing kpt #: 105 total cpu time spent up to now is 91.9 secs Computing kpt #: 106 total cpu time spent up to now is 92.4 secs Computing kpt #: 107 total cpu time spent up to now is 93.1 secs Computing kpt #: 108 total cpu time spent up to now is 93.6 secs Computing kpt #: 109 total cpu time spent up to now is 94.9 secs Computing kpt #: 110 total cpu time spent up to now is 95.4 secs Computing kpt #: 111 total cpu time spent up to now is 95.9 secs Computing kpt #: 112 total cpu time spent up to now is 98.4 secs Computing kpt #: 113 total cpu time spent up to now is 99.1 secs Computing kpt #: 114 total cpu time spent up to now is 100.4 secs Computing kpt #: 115 total cpu time spent up to now is 104.2 secs Computing kpt #: 116 total cpu time spent up to now is 104.8 secs Computing kpt #: 117 total cpu time spent up to now is 105.3 secs Computing kpt #: 118 total cpu time spent up to now is 106.8 secs Computing kpt #: 119 total cpu time spent up to now is 107.3 secs Computing kpt #: 120 total cpu time spent up to now is 107.7 secs Computing kpt #: 121 total cpu time spent up to now is 109.0 secs Computing kpt #: 122 total cpu time spent up to now is 109.5 secs Computing kpt #: 123 total cpu time spent up to now is 109.9 secs Computing kpt #: 124 total cpu time spent up to now is 110.6 secs Computing kpt #: 125 total cpu time spent up to now is 111.1 secs Computing kpt #: 126 total cpu time spent up to now is 111.6 secs Computing kpt #: 127 total cpu time spent up to now is 113.4 secs Computing kpt #: 128 total cpu time spent up to now is 114.1 secs Computing kpt #: 129 total cpu time spent up to now is 114.8 secs Computing kpt #: 130 total cpu time spent up to now is 115.3 secs Computing kpt #: 131 total cpu time spent up to now is 115.9 secs Computing kpt #: 132 total cpu time spent up to now is 116.3 secs Computing kpt #: 133 total cpu time spent up to now is 116.7 secs Computing kpt #: 134 total cpu time spent up to now is 117.2 secs Computing kpt #: 135 total cpu time spent up to now is 118.1 secs Computing kpt #: 136 total cpu time spent up to now is 119.2 secs Computing kpt #: 137 total cpu time spent up to now is 120.1 secs Computing kpt #: 138 total cpu time spent up to now is 121.6 secs Computing kpt #: 139 total cpu time spent up to now is 122.6 secs Computing kpt #: 140 total cpu time spent up to now is 123.1 secs Computing kpt #: 141 total cpu time spent up to now is 123.5 secs Computing kpt #: 142 total cpu time spent up to now is 124.8 secs Computing kpt #: 143 total cpu time spent up to now is 125.2 secs Computing kpt #: 144 total cpu time spent up to now is 125.6 secs Computing kpt #: 145 total cpu time spent up to now is 126.0 secs Computing kpt #: 146 total cpu time spent up to now is 126.3 secs Computing kpt #: 147 total cpu time spent up to now is 126.7 secs Computing kpt #: 148 total cpu time spent up to now is 127.0 secs Computing kpt #: 149 total cpu time spent up to now is 127.5 secs Computing kpt #: 150 total cpu time spent up to now is 128.0 secs Computing kpt #: 151 total cpu time spent up to now is 128.4 secs Computing kpt #: 152 total cpu time spent up to now is 128.8 secs Computing kpt #: 153 total cpu time spent up to now is 129.3 secs Computing kpt #: 154 total cpu time spent up to now is 129.7 secs Computing kpt #: 155 total cpu time spent up to now is 130.1 secs Computing kpt #: 156 total cpu time spent up to now is 130.7 secs Computing kpt #: 157 total cpu time spent up to now is 131.2 secs Computing kpt #: 158 total cpu time spent up to now is 131.6 secs Computing kpt #: 159 total cpu time spent up to now is 131.9 secs Computing kpt #: 160 total cpu time spent up to now is 132.3 secs Computing kpt #: 161 total cpu time spent up to now is 132.7 secs Computing kpt #: 162 total cpu time spent up to now is 133.1 secs Computing kpt #: 163 total cpu time spent up to now is 133.4 secs Computing kpt #: 164 total cpu time spent up to now is 133.8 secs Computing kpt #: 165 total cpu time spent up to now is 134.2 secs Computing kpt #: 166 total cpu time spent up to now is 134.6 secs Computing kpt #: 167 total cpu time spent up to now is 135.0 secs Computing kpt #: 168 total cpu time spent up to now is 135.3 secs Computing kpt #: 169 total cpu time spent up to now is 135.7 secs Computing kpt #: 170 total cpu time spent up to now is 136.1 secs Computing kpt #: 171 total cpu time spent up to now is 136.6 secs Computing kpt #: 172 total cpu time spent up to now is 136.9 secs Computing kpt #: 173 total cpu time spent up to now is 137.3 secs Computing kpt #: 174 total cpu time spent up to now is 137.6 secs Computing kpt #: 175 total cpu time spent up to now is 137.9 secs Computing kpt #: 176 total cpu time spent up to now is 138.3 secs Computing kpt #: 177 total cpu time spent up to now is 138.6 secs Computing kpt #: 178 total cpu time spent up to now is 138.9 secs Computing kpt #: 179 total cpu time spent up to now is 139.5 secs Computing kpt #: 180 total cpu time spent up to now is 140.0 secs Computing kpt #: 181 total cpu time spent up to now is 141.1 secs Computing kpt #: 182 total cpu time spent up to now is 142.2 secs Computing kpt #: 183 total cpu time spent up to now is 143.2 secs Computing kpt #: 184 total cpu time spent up to now is 144.1 secs Computing kpt #: 185 total cpu time spent up to now is 145.0 secs Computing kpt #: 186 total cpu time spent up to now is 145.4 secs Computing kpt #: 187 total cpu time spent up to now is 145.9 secs Computing kpt #: 188 total cpu time spent up to now is 146.4 secs Computing kpt #: 189 total cpu time spent up to now is 146.7 secs Computing kpt #: 190 total cpu time spent up to now is 147.1 secs Computing kpt #: 191 total cpu time spent up to now is 147.5 secs Computing kpt #: 192 total cpu time spent up to now is 147.9 secs Computing kpt #: 193 total cpu time spent up to now is 148.2 secs Computing kpt #: 194 total cpu time spent up to now is 148.5 secs Computing kpt #: 195 total cpu time spent up to now is 148.8 secs Computing kpt #: 196 total cpu time spent up to now is 149.2 secs Computing kpt #: 197 total cpu time spent up to now is 149.5 secs Computing kpt #: 198 total cpu time spent up to now is 149.9 secs Computing kpt #: 199 total cpu time spent up to now is 150.2 secs Computing kpt #: 200 total cpu time spent up to now is 150.5 secs Computing kpt #: 201 total cpu time spent up to now is 150.9 secs Computing kpt #: 202 total cpu time spent up to now is 151.3 secs Computing kpt #: 203 total cpu time spent up to now is 151.6 secs Computing kpt #: 204 total cpu time spent up to now is 152.0 secs Computing kpt #: 205 total cpu time spent up to now is 152.3 secs Computing kpt #: 206 total cpu time spent up to now is 153.0 secs Computing kpt #: 207 total cpu time spent up to now is 153.3 secs Computing kpt #: 208 total cpu time spent up to now is 153.8 secs Computing kpt #: 209 total cpu time spent up to now is 154.4 secs Computing kpt #: 210 total cpu time spent up to now is 155.3 secs Computing kpt #: 211 total cpu time spent up to now is 155.9 secs Computing kpt #: 212 total cpu time spent up to now is 156.4 secs Computing kpt #: 213 total cpu time spent up to now is 157.0 secs Computing kpt #: 214 total cpu time spent up to now is 157.5 secs Computing kpt #: 215 total cpu time spent up to now is 158.2 secs Computing kpt #: 216 total cpu time spent up to now is 158.8 secs Computing kpt #: 217 total cpu time spent up to now is 159.4 secs Computing kpt #: 218 total cpu time spent up to now is 159.9 secs Computing kpt #: 219 total cpu time spent up to now is 160.4 secs Computing kpt #: 220 total cpu time spent up to now is 161.7 secs Computing kpt #: 221 total cpu time spent up to now is 162.9 secs Computing kpt #: 222 total cpu time spent up to now is 164.0 secs Computing kpt #: 223 total cpu time spent up to now is 165.1 secs Computing kpt #: 224 total cpu time spent up to now is 165.8 secs Computing kpt #: 225 total cpu time spent up to now is 166.2 secs Computing kpt #: 226 total cpu time spent up to now is 166.6 secs Computing kpt #: 227 total cpu time spent up to now is 167.0 secs Computing kpt #: 228 total cpu time spent up to now is 167.4 secs Computing kpt #: 229 total cpu time spent up to now is 167.8 secs Computing kpt #: 230 total cpu time spent up to now is 168.1 secs Computing kpt #: 231 total cpu time spent up to now is 168.5 secs Computing kpt #: 232 total cpu time spent up to now is 168.8 secs Computing kpt #: 233 total cpu time spent up to now is 169.2 secs Computing kpt #: 234 total cpu time spent up to now is 169.5 secs Computing kpt #: 235 total cpu time spent up to now is 169.9 secs Computing kpt #: 236 total cpu time spent up to now is 170.2 secs Computing kpt #: 237 total cpu time spent up to now is 170.6 secs Computing kpt #: 238 total cpu time spent up to now is 170.9 secs Computing kpt #: 239 total cpu time spent up to now is 171.2 secs Computing kpt #: 240 total cpu time spent up to now is 171.6 secs Computing kpt #: 241 total cpu time spent up to now is 173.3 secs Computing kpt #: 242 total cpu time spent up to now is 174.3 secs Computing kpt #: 243 total cpu time spent up to now is 175.1 secs Computing kpt #: 244 total cpu time spent up to now is 176.0 secs Computing kpt #: 245 total cpu time spent up to now is 177.2 secs Computing kpt #: 246 total cpu time spent up to now is 177.7 secs Computing kpt #: 247 total cpu time spent up to now is 178.4 secs Computing kpt #: 248 total cpu time spent up to now is 179.3 secs Computing kpt #: 249 total cpu time spent up to now is 179.6 secs Computing kpt #: 250 total cpu time spent up to now is 180.0 secs Computing kpt #: 251 total cpu time spent up to now is 180.3 secs Computing kpt #: 252 total cpu time spent up to now is 180.7 secs Computing kpt #: 253 total cpu time spent up to now is 181.1 secs Computing kpt #: 254 total cpu time spent up to now is 181.4 secs Computing kpt #: 255 total cpu time spent up to now is 181.8 secs Computing kpt #: 256 total cpu time spent up to now is 182.2 secs Computing kpt #: 257 total cpu time spent up to now is 182.6 secs Computing kpt #: 258 total cpu time spent up to now is 183.0 secs Computing kpt #: 259 total cpu time spent up to now is 183.4 secs Computing kpt #: 260 total cpu time spent up to now is 184.1 secs Computing kpt #: 261 total cpu time spent up to now is 185.2 secs Computing kpt #: 262 total cpu time spent up to now is 186.3 secs Computing kpt #: 263 total cpu time spent up to now is 187.3 secs Computing kpt #: 264 total cpu time spent up to now is 189.0 secs Computing kpt #: 265 total cpu time spent up to now is 190.0 secs Computing kpt #: 266 total cpu time spent up to now is 191.1 secs Computing kpt #: 267 total cpu time spent up to now is 191.8 secs Computing kpt #: 268 total cpu time spent up to now is 192.4 secs Computing kpt #: 269 total cpu time spent up to now is 192.9 secs Computing kpt #: 270 total cpu time spent up to now is 193.6 secs Computing kpt #: 271 total cpu time spent up to now is 194.2 secs Computing kpt #: 272 total cpu time spent up to now is 195.0 secs Computing kpt #: 273 total cpu time spent up to now is 195.7 secs Computing kpt #: 274 total cpu time spent up to now is 196.7 secs Computing kpt #: 275 total cpu time spent up to now is 198.0 secs Computing kpt #: 276 total cpu time spent up to now is 198.9 secs Computing kpt #: 277 total cpu time spent up to now is 199.3 secs Computing kpt #: 278 total cpu time spent up to now is 199.8 secs Computing kpt #: 279 total cpu time spent up to now is 200.2 secs Computing kpt #: 280 total cpu time spent up to now is 200.7 secs Computing kpt #: 281 total cpu time spent up to now is 201.1 secs Computing kpt #: 282 total cpu time spent up to now is 201.6 secs Computing kpt #: 283 total cpu time spent up to now is 202.0 secs Computing kpt #: 284 total cpu time spent up to now is 202.5 secs Computing kpt #: 285 total cpu time spent up to now is 203.1 secs Computing kpt #: 286 total cpu time spent up to now is 203.8 secs Computing kpt #: 287 total cpu time spent up to now is 204.3 secs Computing kpt #: 288 total cpu time spent up to now is 204.8 secs Computing kpt #: 289 total cpu time spent up to now is 205.4 secs Computing kpt #: 290 total cpu time spent up to now is 205.8 secs Computing kpt #: 291 total cpu time spent up to now is 206.4 secs Computing kpt #: 292 total cpu time spent up to now is 207.8 secs Computing kpt #: 293 total cpu time spent up to now is 209.2 secs Computing kpt #: 294 total cpu time spent up to now is 210.7 secs Computing kpt #: 295 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 213.1 secs Computing kpt #: 296 total cpu time spent up to now is 214.3 secs Computing kpt #: 297 total cpu time spent up to now is 215.1 secs Computing kpt #: 298 total cpu time spent up to now is 215.8 secs Computing kpt #: 299 total cpu time spent up to now is 216.3 secs Computing kpt #: 300 total cpu time spent up to now is 216.9 secs Computing kpt #: 301 total cpu time spent up to now is 217.7 secs Computing kpt #: 302 total cpu time spent up to now is 218.1 secs Computing kpt #: 303 total cpu time spent up to now is 218.6 secs Computing kpt #: 304 total cpu time spent up to now is 219.1 secs Computing kpt #: 305 total cpu time spent up to now is 219.6 secs Computing kpt #: 306 total cpu time spent up to now is 220.0 secs Computing kpt #: 307 total cpu time spent up to now is 220.9 secs Computing kpt #: 308 total cpu time spent up to now is 221.4 secs Computing kpt #: 309 total cpu time spent up to now is 221.8 secs Computing kpt #: 310 total cpu time spent up to now is 222.1 secs Computing kpt #: 311 total cpu time spent up to now is 222.5 secs Computing kpt #: 312 total cpu time spent up to now is 222.8 secs Computing kpt #: 313 total cpu time spent up to now is 223.2 secs Computing kpt #: 314 total cpu time spent up to now is 223.5 secs Computing kpt #: 315 total cpu time spent up to now is 223.9 secs Computing kpt #: 316 total cpu time spent up to now is 224.2 secs Computing kpt #: 317 total cpu time spent up to now is 224.6 secs Computing kpt #: 318 total cpu time spent up to now is 224.9 secs Computing kpt #: 319 total cpu time spent up to now is 225.2 secs Computing kpt #: 320 total cpu time spent up to now is 225.6 secs Computing kpt #: 321 total cpu time spent up to now is 226.1 secs Computing kpt #: 322 total cpu time spent up to now is 226.7 secs Computing kpt #: 323 total cpu time spent up to now is 227.2 secs Computing kpt #: 324 total cpu time spent up to now is 227.5 secs Computing kpt #: 325 total cpu time spent up to now is 227.9 secs Computing kpt #: 326 total cpu time spent up to now is 228.3 secs Computing kpt #: 327 total cpu time spent up to now is 228.7 secs Computing kpt #: 328 total cpu time spent up to now is 229.1 secs Computing kpt #: 329 total cpu time spent up to now is 229.5 secs Computing kpt #: 330 total cpu time spent up to now is 230.0 secs Computing kpt #: 331 total cpu time spent up to now is 230.5 secs Computing kpt #: 332 total cpu time spent up to now is 230.8 secs Computing kpt #: 333 total cpu time spent up to now is 231.3 secs Computing kpt #: 334 total cpu time spent up to now is 232.0 secs Computing kpt #: 335 total cpu time spent up to now is 234.2 secs Computing kpt #: 336 total cpu time spent up to now is 235.1 secs Computing kpt #: 337 total cpu time spent up to now is 235.9 secs Computing kpt #: 338 total cpu time spent up to now is 236.8 secs Computing kpt #: 339 total cpu time spent up to now is 237.2 secs Computing kpt #: 340 total cpu time spent up to now is 237.6 secs Computing kpt #: 341 total cpu time spent up to now is 237.9 secs Computing kpt #: 342 total cpu time spent up to now is 238.3 secs Computing kpt #: 343 total cpu time spent up to now is 238.6 secs Computing kpt #: 344 total cpu time spent up to now is 239.0 secs Computing kpt #: 345 total cpu time spent up to now is 239.3 secs Computing kpt #: 346 total cpu time spent up to now is 239.7 secs Computing kpt #: 347 total cpu time spent up to now is 240.0 secs Computing kpt #: 348 total cpu time spent up to now is 240.4 secs Computing kpt #: 349 total cpu time spent up to now is 240.7 secs Computing kpt #: 350 total cpu time spent up to now is 241.1 secs Computing kpt #: 351 total cpu time spent up to now is 241.4 secs Computing kpt #: 352 total cpu time spent up to now is 241.8 secs Computing kpt #: 353 total cpu time spent up to now is 242.2 secs Computing kpt #: 354 total cpu time spent up to now is 242.5 secs Computing kpt #: 355 total cpu time spent up to now is 242.9 secs Computing kpt #: 356 total cpu time spent up to now is 243.2 secs Computing kpt #: 357 total cpu time spent up to now is 243.6 secs Computing kpt #: 358 total cpu time spent up to now is 243.9 secs Computing kpt #: 359 total cpu time spent up to now is 244.3 secs Computing kpt #: 360 total cpu time spent up to now is 244.6 secs Computing kpt #: 361 total cpu time spent up to now is 245.1 secs Computing kpt #: 362 total cpu time spent up to now is 245.4 secs Computing kpt #: 363 total cpu time spent up to now is 245.8 secs Computing kpt #: 364 total cpu time spent up to now is 246.1 secs Computing kpt #: 365 total cpu time spent up to now is 246.5 secs Computing kpt #: 366 total cpu time spent up to now is 246.9 secs Computing kpt #: 367 total cpu time spent up to now is 247.2 secs Computing kpt #: 368 total cpu time spent up to now is 247.6 secs Computing kpt #: 369 total cpu time spent up to now is 248.0 secs Computing kpt #: 370 total cpu time spent up to now is 248.3 secs Computing kpt #: 371 total cpu time spent up to now is 248.7 secs Computing kpt #: 372 total cpu time spent up to now is 249.1 secs Computing kpt #: 373 total cpu time spent up to now is 249.5 secs Computing kpt #: 374 total cpu time spent up to now is 249.9 secs Computing kpt #: 375 total cpu time spent up to now is 250.4 secs Computing kpt #: 376 total cpu time spent up to now is 250.8 secs Computing kpt #: 377 total cpu time spent up to now is 251.2 secs Computing kpt #: 378 total cpu time spent up to now is 251.6 secs Computing kpt #: 379 total cpu time spent up to now is 252.2 secs Computing kpt #: 380 total cpu time spent up to now is 254.8 secs Computing kpt #: 381 total cpu time spent up to now is 256.9 secs Computing kpt #: 382 total cpu time spent up to now is 257.8 secs Computing kpt #: 383 total cpu time spent up to now is 258.7 secs Computing kpt #: 384 total cpu time spent up to now is 259.2 secs Computing kpt #: 385 total cpu time spent up to now is 259.8 secs Computing kpt #: 386 total cpu time spent up to now is 260.3 secs Computing kpt #: 387 total cpu time spent up to now is 260.8 secs Computing kpt #: 388 total cpu time spent up to now is 261.3 secs Computing kpt #: 389 total cpu time spent up to now is 261.8 secs Computing kpt #: 390 total cpu time spent up to now is 262.3 secs Computing kpt #: 391 total cpu time spent up to now is 263.0 secs Computing kpt #: 392 total cpu time spent up to now is 263.6 secs Computing kpt #: 393 total cpu time spent up to now is 264.3 secs Computing kpt #: 394 total cpu time spent up to now is 264.9 secs Computing kpt #: 395 total cpu time spent up to now is 265.6 secs Computing kpt #: 396 total cpu time spent up to now is 266.2 secs ethr = 5.00E-11, avg # of iterations = 23.2 total cpu time spent up to now is 266.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -13.1465 -13.1465 -3.3710 -3.3710 -2.0446 -2.0446 0.6080 0.6080 1.2796 1.2796 1.6506 1.6506 1.8311 1.8311 2.0216 2.0216 2.6649 2.6649 2.9492 2.9492 10.9511 10.9511 11.8559 11.8559 11.9380 11.9380 13.3293 13.3293 k = 0.0093 0.0053-0.0000 ( 1689 PWs) bands (ev): -13.1464 -13.1463 -3.3714 -3.3702 -2.0457 -2.0425 0.6069 0.6106 1.2796 1.2796 1.6403 1.6599 1.8308 1.8308 2.0147 2.0281 2.6646 2.6646 2.9494 2.9494 10.9464 10.9568 11.8483 11.8610 11.9370 11.9371 13.3289 13.3335 k = 0.0185 0.0107-0.0000 ( 1693 PWs) bands (ev): -13.1458 -13.1457 -3.3715 -3.3691 -2.0460 -2.0396 0.6072 0.6146 1.2794 1.2794 1.6288 1.6682 1.8298 1.8298 2.0073 2.0341 2.6636 2.6637 2.9501 2.9502 10.9423 10.9632 11.8379 11.8641 11.9337 11.9346 13.3323 13.3416 k = 0.0278 0.0160-0.0000 ( 1697 PWs) bands (ev): -13.1449 -13.1447 -3.3713 -3.3677 -2.0454 -2.0359 0.6089 0.6200 1.2791 1.2792 1.6161 1.6756 1.8281 1.8282 1.9995 2.0398 2.6621 2.6623 2.9513 2.9514 10.9390 10.9705 11.8244 11.8654 11.9282 11.9309 13.3396 13.3535 k = 0.0370 0.0214-0.0000 ( 1689 PWs) bands (ev): -13.1435 -13.1433 -3.3707 -3.3659 -2.0439 -2.0312 0.6118 0.6268 1.2786 1.2790 1.6023 1.6821 1.8258 1.8259 1.9914 2.0451 2.6599 2.6604 2.9530 2.9533 10.9363 10.9787 11.8074 11.8650 11.9206 11.9265 13.3507 13.3690 k = 0.0463 0.0267-0.0000 ( 1681 PWs) bands (ev): -13.1418 -13.1416 -3.3698 -3.3638 -2.0415 -2.0257 0.6158 0.6349 1.2779 1.2787 1.5871 1.6875 1.8231 1.8231 1.9830 2.0503 2.6570 2.6581 2.9551 2.9557 10.9341 10.9876 11.7867 11.8628 11.9112 11.9216 13.3654 13.3881 k = 0.0556 0.0321-0.0000 ( 1681 PWs) bands (ev): -13.1397 -13.1394 -3.3685 -3.3614 -2.0383 -2.0194 0.6209 0.6442 1.2769 1.2783 1.5706 1.6919 1.8198 1.8199 1.9747 2.0554 2.6533 2.6552 2.9579 2.9589 10.9320 10.9970 11.7623 11.8582 11.9007 11.9164 13.3836 13.4105 k = 0.0648 0.0374-0.0000 ( 1685 PWs) bands (ev): -13.1372 -13.1369 -3.3670 -3.3588 -2.0342 -2.0122 0.6267 0.6546 1.2757 1.2778 1.5528 1.6950 1.8159 1.8167 1.9666 2.0605 2.6489 2.6519 2.9613 2.9628 10.9299 11.0069 11.7344 11.8504 11.8903 11.9110 13.4051 13.4361 k = 0.0741 0.0428-0.0000 ( 1685 PWs) bands (ev): -13.1344 -13.1340 -3.3651 -3.3558 -2.0293 -2.0043 0.6332 0.6660 1.2741 1.2772 1.5337 1.6966 1.8116 1.8135 1.9590 2.0659 2.6438 2.6482 2.9654 2.9675 10.9278 11.0172 11.7032 11.8385 11.8812 11.9054 13.4297 13.4648 k = 0.0833 0.0481-0.0000 ( 1681 PWs) bands (ev): -13.1312 -13.1308 -3.3629 -3.3525 -2.0235 -1.9955 0.6401 0.6781 1.2720 1.2765 1.5133 1.6961 1.8068 1.8107 1.9525 2.0717 2.6380 2.6441 2.9703 2.9732 10.9253 11.0275 11.6689 11.8226 11.8738 11.8997 13.4573 13.4965 k = 0.0926 0.0535-0.0000 ( 1681 PWs) bands (ev): -13.1276 -13.1272 -3.3604 -3.3489 -2.0169 -1.9859 0.6472 0.6906 1.2696 1.2756 1.4916 1.6934 1.8016 1.8084 1.9477 2.0781 2.6314 2.6396 2.9760 2.9798 10.9222 11.0378 11.6319 11.8033 11.8672 11.8937 13.4877 13.5309 k = 0.1019 0.0588-0.0000 ( 1677 PWs) bands (ev): -13.1237 -13.1233 -3.3576 -3.3451 -2.0094 -1.9756 0.6542 0.7035 1.2666 1.2745 1.4690 1.6881 1.7960 1.8064 1.9452 2.0853 2.6241 2.6349 2.9827 2.9875 10.9183 11.0478 11.5923 11.7816 11.8611 11.8874 13.5207 13.5680 k = 0.1111 0.0642-0.0000 ( 1677 PWs) bands (ev): -13.1195 -13.1190 -3.3545 -3.3411 -2.0011 -1.9646 0.6609 0.7164 1.2632 1.2731 1.4453 1.6802 1.7900 1.8042 1.9461 2.0936 2.6162 2.6301 2.9904 2.9962 10.9135 11.0572 11.5504 11.7580 11.8549 11.8809 13.5561 13.6076 k = 0.1204 0.0695-0.0000 ( 1677 PWs) bands (ev): -13.1150 -13.1145 -3.3511 -3.3368 -1.9921 -1.9528 0.6668 0.7289 1.2592 1.2714 1.4208 1.6699 1.7837 1.8011 1.9511 2.1031 2.6077 2.6251 2.9991 3.0061 10.9075 11.0658 11.5065 11.7328 11.8485 11.8740 13.5938 13.6496 k = 0.1296 0.0748-0.0000 ( 1677 PWs) bands (ev): -13.1102 -13.1097 -3.3475 -3.3322 -1.9823 -1.9403 0.6718 0.7407 1.2546 1.2691 1.3958 1.6574 1.7770 1.7968 1.9608 2.1139 2.5987 2.6203 3.0091 3.0172 10.9002 11.0734 11.4608 11.7061 11.8418 11.8667 13.6334 13.6938 k = 0.1389 0.0802-0.0000 ( 1673 PWs) bands (ev): -13.1051 -13.1045 -3.3435 -3.3275 -1.9717 -1.9272 0.6756 0.7515 1.2495 1.2662 1.3707 1.6432 1.7699 1.7910 1.9754 2.1264 2.5892 2.6157 3.0202 3.0295 10.8914 11.0795 11.4136 11.6782 11.8347 11.8591 13.6747 13.7401 k = 0.1481 0.0855-0.0000 ( 1674 PWs) bands (ev): -13.0998 -13.0992 -3.3394 -3.3225 -1.9604 -1.9134 0.6779 0.7608 1.2439 1.2623 1.3458 1.6273 1.7626 1.7837 1.9950 2.1405 2.5796 2.6116 3.0326 3.0430 10.8811 11.0839 11.3649 11.6487 11.8271 11.8512 13.7176 13.7882 k = 0.1574 0.0909-0.0000 ( 1670 PWs) bands (ev): -13.0942 -13.0936 -3.3350 -3.3174 -1.9483 -1.8990 0.6784 0.7684 1.2379 1.2569 1.3219 1.6103 1.7549 1.7752 2.0191 2.1562 2.5698 2.6084 3.0464 3.0579 10.8693 11.0861 11.3151 11.6177 11.8190 11.8428 13.7615 13.8378 k = 0.1667 0.0962-0.0000 ( 1674 PWs) bands (ev): -13.0884 -13.0877 -3.3304 -3.3121 -1.9356 -1.8840 0.6769 0.7736 1.2314 1.2489 1.3002 1.5921 1.7470 1.7657 2.0474 2.1735 2.5602 2.6064 3.0616 3.0740 10.8557 11.0855 11.2648 11.5850 11.8104 11.8340 13.8062 13.8885 k = 0.1759 0.1016-0.0000 ( 1676 PWs) bands (ev): -13.0823 -13.0816 -3.3256 -3.3067 -1.9223 -1.8684 0.6734 0.7763 1.2246 1.2370 1.2825 1.5731 1.7388 1.7554 2.0794 2.1920 2.5510 2.6063 3.0783 3.0916 10.8407 11.0808 11.2148 11.5503 11.8013 11.8248 13.8512 13.9399 k = 0.1852 0.1069-0.0000 ( 1668 PWs) bands (ev): -13.0761 -13.0754 -3.3206 -3.3011 -1.9083 -1.8524 0.6676 0.7759 1.2175 1.2209 1.2693 1.5534 1.7303 1.7446 2.1146 2.2112 2.5427 2.6088 3.0965 3.1106 10.8241 11.0694 11.1680 11.5134 11.7917 11.8152 13.8959 13.9915 k = 0.1944 0.1123-0.0000 ( 1672 PWs) bands (ev): -13.0697 -13.0690 -3.3154 -3.2954 -1.8937 -1.8358 0.6595 0.7722 1.2022 1.2101 1.2592 1.5331 1.7216 1.7333 2.1520 2.2304 2.5361 2.6146 3.1164 3.1310 10.8061 11.0452 11.1298 11.4738 11.7816 11.8052 13.9397 14.0423 k = 0.2037 0.1176-0.0000 ( 1672 PWs) bands (ev): -13.0631 -13.0624 -3.3101 -3.2896 -1.8785 -1.8189 0.6492 0.7650 1.1832 1.2027 1.2503 1.5122 1.7126 1.7218 2.1906 2.2487 2.5320 2.6249 3.1379 3.1529 10.7867 11.0042 11.1043 11.4311 11.7710 11.7947 13.9818 14.0914 k = 0.2130 0.1230-0.0000 ( 1672 PWs) bands (ev): -13.0565 -13.0557 -3.3046 -3.2838 -1.8628 -1.8015 0.6366 0.7541 1.1648 1.1951 1.2416 1.4909 1.7035 1.7102 2.2283 2.2650 2.5323 2.6406 3.1614 3.1764 10.7663 10.9518 11.0857 11.3849 11.7601 11.7839 14.0213 14.1375 k = 0.2222 0.1283-0.0000 ( 1668 PWs) bands (ev): -13.0497 -13.0489 -3.2990 -3.2778 -1.8466 -1.7838 0.6219 0.7397 1.1478 1.1875 1.2327 1.4693 1.6942 1.6984 2.2628 2.2784 2.5393 2.6625 3.1868 3.2016 10.7447 10.8934 11.0685 11.3346 11.7488 11.7727 14.0571 14.1789 k = 0.2315 0.1336-0.0000 ( 1668 PWs) bands (ev): -13.0428 -13.0420 -3.2933 -3.2719 -1.8299 -1.7657 0.6052 0.7218 1.1323 1.1799 1.2233 1.4473 1.6847 1.6867 2.2884 2.2906 2.5559 2.6909 3.2144 3.2287 10.7222 10.8310 11.0502 11.2798 11.7372 11.7611 14.0879 14.2133 k = 0.2407 0.1390-0.0000 ( 1666 PWs) bands (ev): -13.0358 -13.0351 -3.2874 -3.2658 -1.8129 -1.7474 0.5868 0.7009 1.1182 1.1723 1.2134 1.4250 1.6750 1.6751 2.2947 2.3096 2.5841 2.7256 3.2445 3.2578 10.6990 10.7655 11.0300 11.2200 11.7255 11.7493 14.1124 14.2382 k = 0.2500 0.1443-0.0000 ( 1668 PWs) bands (ev): -13.0289 -13.0281 -3.2815 -3.2598 -1.7954 -1.7290 0.5666 0.6772 1.1053 1.1647 1.2031 1.4025 1.6633 1.6654 2.2977 2.3195 2.6237 2.7658 3.2774 3.2891 10.6751 10.6968 11.0076 11.1547 11.7136 11.7372 14.1292 14.2508 k = 0.2593 0.1497-0.0000 ( 1674 PWs) bands (ev): -13.0219 -13.0211 -3.2756 -3.2539 -1.7776 -1.7103 0.5452 0.6513 1.0935 1.1571 1.1924 1.3798 1.6519 1.6557 2.2979 2.3221 2.6724 2.8106 3.3136 3.3230 10.6248 10.6506 10.9827 11.0837 11.7017 11.7250 14.1371 14.2487 k = 0.2685 0.1550-0.0000 ( 1674 PWs) bands (ev): -13.0149 -13.0141 -3.2696 -3.2479 -1.7596 -1.6916 0.5225 0.6236 1.0824 1.1496 1.1814 1.3570 1.6406 1.6459 2.2957 2.3197 2.7273 2.8586 3.3536 3.3599 10.5495 10.6256 10.9558 11.0067 11.6898 11.7127 14.1352 14.2311 k = 0.2778 0.1604-0.0000 ( 1672 PWs) bands (ev): -13.0079 -13.0072 -3.2636 -3.2420 -1.7413 -1.6728 0.4989 0.5946 1.0719 1.1420 1.1702 1.3341 1.6295 1.6362 2.2916 2.3142 2.7859 2.9084 3.3980 3.4002 10.4704 10.6000 10.9239 10.9269 11.6781 11.7004 14.1232 14.1989 k = 0.2870 0.1657-0.0000 ( 1678 PWs) bands (ev): -13.0011 -13.0003 -3.2577 -3.2362 -1.7228 -1.6541 0.4746 0.5645 1.0616 1.1345 1.1590 1.3111 1.6187 1.6265 2.2862 2.3066 2.8462 2.9586 3.4445 3.4475 10.3871 10.5732 10.8356 10.8962 11.6666 11.6882 14.1016 14.1550 k = 0.2963 0.1711-0.0000 ( 1678 PWs) bands (ev): -12.9942 -12.9935 -3.2517 -3.2305 -1.7042 -1.6354 0.4498 0.5339 1.0513 1.1269 1.1480 1.2883 1.6082 1.6168 2.2798 2.2979 2.9065 3.0080 3.4935 3.5026 10.2999 10.5440 10.7435 10.8642 11.6553 11.6762 14.0715 14.1033 k = 0.3056 0.1764-0.0000 ( 1682 PWs) bands (ev): -12.9875 -12.9868 -3.2457 -3.2249 -1.6855 -1.6169 0.4247 0.5030 1.0411 1.1194 1.1372 1.2655 1.5980 1.6073 2.2727 2.2885 2.9654 3.0557 3.5478 3.5637 10.2083 10.5079 10.6524 10.8312 11.6443 11.6643 14.0347 14.0470 k = 0.3148 0.1818-0.0000 ( 1686 PWs) bands (ev): -12.9809 -12.9802 -3.2398 -3.2194 -1.6668 -1.5986 0.3995 0.4721 1.0307 1.1118 1.1268 1.2430 1.5881 1.5980 2.2651 2.2787 3.0218 3.1008 3.6078 3.6310 10.1124 10.4518 10.5758 10.7975 11.6336 11.6528 13.9893 13.9931 k = 0.3241 0.1871-0.0000 ( 1684 PWs) bands (ev): -12.9745 -12.9738 -3.2340 -3.2141 -1.6482 -1.5807 0.3744 0.4414 1.0200 1.1041 1.1170 1.2208 1.5786 1.5888 2.2572 2.2688 3.0749 3.1429 3.6739 3.7043 10.0123 10.3631 10.5268 10.7636 11.6233 11.6416 13.9322 13.9487 k = 0.3333 0.1925-0.0000 ( 1684 PWs) bands (ev): -12.9682 -12.9675 -3.2283 -3.2089 -1.6297 -1.5631 0.3496 0.4112 1.0092 1.0963 1.1077 1.1991 1.5695 1.5799 2.2492 2.2590 3.1241 3.1820 3.7460 3.7833 9.9082 10.2531 10.4950 10.7297 11.6135 11.6308 13.8772 13.9031 k = 0.3426 0.1978-0.0000 ( 1684 PWs) bands (ev): -12.9621 -12.9615 -3.2227 -3.2039 -1.6114 -1.5461 0.3253 0.3817 0.9982 1.0884 1.0990 1.1781 1.5608 1.5713 2.2412 2.2493 3.1692 3.2180 3.8238 3.8672 9.8005 10.1329 10.4699 10.6962 11.6040 11.6204 13.8254 13.8577 k = 0.3519 0.2031-0.0000 ( 1684 PWs) bands (ev): -12.9563 -12.9556 -3.2173 -3.1992 -1.5933 -1.5295 0.3016 0.3529 0.9872 1.0800 1.0910 1.1580 1.5526 1.5629 2.2332 2.2400 3.2103 3.2513 3.9067 3.9554 9.6897 10.0068 10.4482 10.6633 11.5951 11.6105 13.7771 13.8135 k = 0.3611 0.2085-0.0000 ( 1692 PWs) bands (ev): -12.9506 -12.9500 -3.2120 -3.1947 -1.5756 -1.5136 0.2785 0.3252 0.9762 1.0712 1.0836 1.1390 1.5447 1.5549 2.2255 2.2309 3.2476 3.2818 3.9940 4.0469 9.5764 9.8769 10.4287 10.6313 11.5866 11.6011 13.7326 13.7712 k = 0.3704 0.2138-0.0000 ( 1692 PWs) bands (ev): -12.9453 -12.9447 -3.2069 -3.1904 -1.5583 -1.4984 0.2564 0.2985 0.9655 1.0614 1.0768 1.1217 1.5373 1.5472 2.2180 2.2223 3.2815 3.3100 4.0847 4.1409 9.4615 9.7447 10.4109 10.6004 11.5786 11.5922 13.6922 13.7315 k = 0.3796 0.2192-0.0000 ( 1692 PWs) bands (ev): -12.9402 -12.9396 -3.2020 -3.1863 -1.5414 -1.4840 0.2353 0.2731 0.9551 1.0505 1.0706 1.1065 1.5304 1.5399 2.2107 2.2142 3.3122 3.3360 4.1780 4.2365 9.3459 9.6114 10.3948 10.5707 11.5713 11.5839 13.6558 13.6945 k = 0.3889 0.2245-0.0000 ( 1690 PWs) bands (ev): -12.9354 -12.9349 -3.1973 -3.1826 -1.5252 -1.4705 0.2154 0.2491 0.9452 1.0382 1.0650 1.0936 1.5240 1.5330 2.2039 2.2066 3.3400 3.3598 4.2729 4.3328 9.2305 9.4781 10.3802 10.5423 11.5644 11.5760 13.6231 13.6605 k = 0.3981 0.2299-0.0000 ( 1682 PWs) bands (ev): -12.9309 -12.9304 -3.1928 -3.1791 -1.5095 -1.4580 0.1967 0.2266 0.9359 1.0248 1.0599 1.0830 1.5180 1.5265 2.1974 2.1995 3.3651 3.3816 4.3683 4.4288 9.1164 9.3461 10.3672 10.5156 11.5580 11.5688 13.5941 13.6295 k = 0.4074 0.2352-0.0000 ( 1678 PWs) bands (ev): -12.9267 -12.9263 -3.1886 -3.1759 -1.4946 -1.4465 0.1793 0.2056 0.9274 1.0106 1.0553 1.0743 1.5127 1.5206 2.1914 2.1929 3.3877 3.4015 4.4632 4.5234 9.0050 9.2165 10.3557 10.4903 11.5523 11.5621 13.5685 13.6015 k = 0.4167 0.2406-0.0000 ( 1680 PWs) bands (ev): -12.9229 -12.9225 -3.1847 -3.1731 -1.4805 -1.4361 0.1633 0.1863 0.9197 0.9963 1.0512 1.0670 1.5078 1.5150 2.1859 2.1870 3.4080 3.4194 4.5563 4.6154 8.8975 9.0907 10.3458 10.4666 11.5471 11.5559 13.5462 13.5764 k = 0.4259 0.2459-0.0000 ( 1684 PWs) bands (ev): -12.9195 -12.9191 -3.1810 -3.1706 -1.4674 -1.4270 0.1489 0.1687 0.9131 0.9822 1.0477 1.0609 1.5034 1.5100 2.1809 2.1816 3.4260 3.4355 4.6466 4.7035 8.7956 8.9701 10.3375 10.4446 11.5424 11.5503 13.5269 13.5541 k = 0.4352 0.2513-0.0000 ( 1684 PWs) bands (ev): -12.9164 -12.9161 -3.1777 -3.1685 -1.4551 -1.4191 0.1360 0.1529 0.9075 0.9687 1.0446 1.0557 1.4996 1.5054 2.1764 2.1768 3.4419 3.4496 4.7326 4.7864 8.7007 8.8561 10.3308 10.4243 11.5383 11.5453 13.5107 13.5346 k = 0.4444 0.2566-0.0000 ( 1680 PWs) bands (ev): -12.9137 -12.9134 -3.1747 -3.1667 -1.4440 -1.4125 0.1249 0.1390 0.9031 0.9560 1.0421 1.0513 1.4964 1.5014 2.1725 2.1727 3.4557 3.4619 4.8130 4.8624 8.6148 8.7504 10.3260 10.4059 11.5349 11.5409 13.4970 13.5177 k = 0.4537 0.2619-0.0000 ( 1674 PWs) bands (ev): -12.9114 -12.9111 -3.1720 -3.1653 -1.4339 -1.4073 0.1155 0.1270 0.9000 0.9444 1.0400 1.0475 1.4937 1.4979 2.1691 2.1692 3.4673 3.4723 4.8860 4.9299 8.5396 8.6547 10.3228 10.3893 11.5321 11.5371 13.4860 13.5033 k = 0.4630 0.2673-0.0000 ( 1670 PWs) bands (ev): -12.9095 -12.9093 -3.1696 -3.1642 -1.4251 -1.4035 0.1079 0.1170 0.8982 0.9339 1.0384 1.0444 1.4915 1.4950 2.1663 2.1663 3.4769 3.4807 4.9500 4.9872 8.4770 8.5707 10.3213 10.3744 11.5299 11.5339 13.4775 13.4914 k = 0.4722 0.2726-0.0000 ( 1670 PWs) bands (ev): -12.9080 -12.9078 -3.1676 -3.1636 -1.4175 -1.4012 0.1022 0.1089 0.8977 0.9246 1.0374 1.0418 1.4900 1.4925 2.1641 2.1641 3.4844 3.4872 5.0034 5.0325 8.4289 8.5002 10.3216 10.3614 11.5282 11.5312 13.4714 13.4818 k = 0.4815 0.2780-0.0000 ( 1670 PWs) bands (ev): -12.9069 -12.9068 -3.1660 -3.1633 -1.4113 -1.4003 0.0984 0.1028 0.8987 0.9166 1.0368 1.0397 1.4890 1.4907 2.1625 2.1625 3.4899 3.4917 5.0444 5.0646 8.3968 8.4449 10.3237 10.3502 11.5272 11.5292 13.4675 13.4744 k = 0.4907 0.2833-0.0000 ( 1670 PWs) bands (ev): -12.9062 -12.9062 -3.1648 -3.1634 -1.4064 -1.4009 0.0965 0.0987 0.9010 0.9100 1.0368 1.0382 1.4885 1.4894 2.1616 2.1616 3.4934 3.4943 5.0718 5.0821 8.3819 8.4062 10.3276 10.3408 11.5268 11.5278 13.4659 13.4694 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.9060 -12.9060 -3.1639 -3.1639 -1.4029 -1.4029 0.0966 0.0966 0.9048 0.9048 1.0372 1.0372 1.4887 1.4887 2.1612 2.1612 3.4948 3.4948 5.0846 5.0846 8.3850 8.3850 10.3333 10.3333 11.5270 11.5270 13.4665 13.4665 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.9060 -12.9060 -3.1639 -3.1639 -1.4029 -1.4029 0.0966 0.0966 0.9048 0.9048 1.0372 1.0372 1.4887 1.4887 2.1612 2.1612 3.4948 3.4948 5.0846 5.0846 8.3850 8.3850 10.3333 10.3333 11.5270 11.5270 13.4665 13.4665 k = 0.4946 0.2980-0.0000 ( 1670 PWs) bands (ev): -12.9059 -12.9059 -3.1641 -3.1637 -1.4034 -1.4020 0.0967 0.0975 0.9037 0.9064 1.0311 1.0435 1.4755 1.5002 2.1549 2.1679 3.4930 3.4945 5.0844 5.0844 8.3866 8.3892 10.3328 10.3350 11.5231 11.5268 13.4637 13.4683 k = 0.4892 0.3073-0.0000 ( 1670 PWs) bands (ev): -12.9057 -12.9057 -3.1641 -3.1633 -1.4036 -1.4008 0.0979 0.0995 0.9031 0.9084 1.0250 1.0499 1.4606 1.5100 2.1489 2.1747 3.4892 3.4922 5.0837 5.0837 8.3941 8.3993 10.3336 10.3380 11.5153 11.5228 13.4598 13.4689 k = 0.4839 0.3166-0.0000 ( 1678 PWs) bands (ev): -12.9054 -12.9054 -3.1640 -3.1628 -1.4035 -1.3992 0.1001 0.1026 0.9030 0.9109 1.0188 1.0565 1.4440 1.5180 2.1433 2.1817 3.4834 3.4878 5.0826 5.0827 8.4073 8.4151 10.3355 10.3422 11.5035 11.5148 13.4545 13.4682 k = 0.4785 0.3259-0.0000 ( 1676 PWs) bands (ev): -12.9050 -12.9049 -3.1638 -3.1622 -1.4029 -1.3973 0.1033 0.1067 0.9033 0.9139 1.0126 1.0633 1.4259 1.5243 2.1382 2.1888 3.4756 3.4815 5.0812 5.0812 8.4262 8.4366 10.3387 10.3476 11.4879 11.5032 13.4479 13.4660 k = 0.4731 0.3352-0.0000 ( 1676 PWs) bands (ev): -12.9044 -12.9043 -3.1635 -3.1615 -1.4020 -1.3951 0.1076 0.1118 0.9041 0.9173 1.0061 1.0702 1.4062 1.5290 2.1339 2.1962 3.4660 3.4732 5.0793 5.0794 8.4506 8.4637 10.3432 10.3543 11.4686 11.4881 13.4394 13.4617 k = 0.4677 0.3445-0.0000 ( 1682 PWs) bands (ev): -12.9037 -12.9036 -3.1631 -3.1608 -1.4008 -1.3926 0.1129 0.1179 0.9053 0.9210 0.9992 1.0772 1.3851 1.5320 2.1304 2.2038 3.4546 3.4631 5.0771 5.0773 8.4805 8.4963 10.3489 10.3624 11.4458 11.4695 13.4285 13.4550 k = 0.4624 0.3539-0.0000 ( 1686 PWs) bands (ev): -12.9028 -12.9027 -3.1626 -3.1599 -1.3993 -1.3898 0.1192 0.1251 0.9068 0.9251 0.9919 1.0842 1.3625 1.5332 2.1280 2.2116 3.4416 3.4514 5.0746 5.0749 8.5157 8.5343 10.3558 10.3717 11.4194 11.4477 13.4148 13.4451 k = 0.4570 0.3632-0.0000 ( 1682 PWs) bands (ev): -12.9019 -12.9018 -3.1620 -3.1590 -1.3974 -1.3867 0.1265 0.1333 0.9087 0.9292 0.9843 1.0910 1.3389 1.5329 2.1269 2.2199 3.4272 3.4381 5.0718 5.0723 8.5560 8.5774 10.3640 10.3823 11.3901 11.4231 13.3975 13.4313 k = 0.4516 0.3725-0.0000 ( 1684 PWs) bands (ev): -12.9008 -12.9007 -3.1613 -3.1579 -1.3952 -1.3834 0.1348 0.1425 0.9109 0.9332 0.9764 1.0975 1.3141 1.5309 2.1270 2.2285 3.4114 3.4234 5.0688 5.0695 8.6011 8.6254 10.3734 10.3943 11.3578 11.3958 13.3758 13.4124 k = 0.4462 0.3818-0.0000 ( 1688 PWs) bands (ev): -12.8997 -12.8995 -3.1605 -3.1569 -1.3926 -1.3799 0.1440 0.1527 0.9134 0.9359 0.9690 1.1034 1.2886 1.5273 2.1287 2.2376 3.3946 3.4076 5.0656 5.0666 8.6509 8.6782 10.3841 10.4076 11.3228 11.3661 13.3485 13.3871 k = 0.4409 0.3911-0.0000 ( 1694 PWs) bands (ev): -12.8985 -12.8983 -3.1596 -3.1558 -1.3898 -1.3762 0.1542 0.1639 0.9159 0.9350 0.9646 1.1085 1.2627 1.5222 2.1321 2.2473 3.3769 3.3907 5.0622 5.0636 8.7051 8.7354 10.3961 10.4224 11.2853 11.3341 13.3144 13.3537 k = 0.4355 0.4004-0.0000 ( 1684 PWs) bands (ev): -12.8971 -12.8969 -3.1587 -3.1546 -1.3868 -1.3723 0.1655 0.1761 0.9185 0.9283 0.9651 1.1121 1.2371 1.5156 2.1371 2.2575 3.3584 3.3730 5.0589 5.0605 8.7635 8.7970 10.4096 10.4387 11.2456 11.3002 13.2724 13.3107 k = 0.4301 0.4097-0.0000 ( 1688 PWs) bands (ev): -12.8957 -12.8956 -3.1576 -3.1534 -1.3835 -1.3683 0.1776 0.1892 0.9169 0.9209 0.9693 1.1133 1.2128 1.5076 2.1438 2.2685 3.3395 3.3546 5.0555 5.0575 8.8258 8.8626 10.4244 10.4564 11.2039 11.2645 13.2211 13.2561 k = 0.4247 0.4190-0.0000 ( 1692 PWs) bands (ev): -12.8943 -12.8941 -3.1565 -3.1521 -1.3799 -1.3642 0.1906 0.2032 0.9028 0.9228 0.9751 1.1103 1.1920 1.4983 2.1523 2.2800 3.3203 3.3359 5.0521 5.0546 8.8917 8.9319 10.4407 10.4758 11.1603 11.2274 13.1597 13.1888 k = 0.4194 0.4284-0.0000 ( 1692 PWs) bands (ev): -12.8928 -12.8927 -3.1554 -3.1508 -1.3762 -1.3600 0.2044 0.2181 0.8868 0.9238 0.9818 1.1011 1.1773 1.4879 2.1622 2.2922 3.3011 3.3170 5.0489 5.0518 8.9609 9.0046 10.4585 10.4967 11.1151 11.1889 13.0875 13.1079 k = 0.4140 0.4377-0.0000 ( 1692 PWs) bands (ev): -12.8913 -12.8912 -3.1542 -3.1496 -1.3723 -1.3557 0.2191 0.2339 0.8691 0.9233 0.9891 1.0855 1.1692 1.4764 2.1736 2.3050 3.2821 3.2982 5.0459 5.0493 9.0331 9.0805 10.4779 10.5194 11.0685 11.1494 13.0046 13.0136 k = 0.4086 0.4470-0.0000 ( 1692 PWs) bands (ev): -12.8898 -12.8896 -3.1529 -3.1483 -1.3682 -1.3515 0.2347 0.2506 0.8500 0.9200 0.9966 1.0671 1.1655 1.4640 2.1862 2.3182 3.2636 3.2797 5.0431 5.0469 9.1080 9.1592 10.4990 10.5439 11.0207 11.1089 12.9072 12.9116 k = 0.4032 0.4563-0.0000 ( 1688 PWs) bands (ev): -12.8883 -12.8881 -3.1517 -3.1471 -1.3641 -1.3474 0.2510 0.2680 0.8297 0.9126 1.0043 1.0499 1.1639 1.4509 2.1997 2.3318 3.2457 3.2617 5.0406 5.0449 9.1852 9.2403 10.5219 10.5702 10.9717 11.0676 12.7905 12.8097 k = 0.3978 0.4656-0.0000 ( 1688 PWs) bands (ev): -12.8868 -12.8866 -3.1504 -3.1458 -1.3599 -1.3433 0.2681 0.2863 0.8082 0.8997 1.0121 1.0366 1.1629 1.4372 2.2138 2.3455 3.2288 3.2444 5.0384 5.0432 9.2644 9.3234 10.5467 10.5985 10.9218 11.0256 12.6656 12.7006 k = 0.3925 0.4749-0.0000 ( 1688 PWs) bands (ev): -12.8853 -12.8852 -3.1491 -3.1447 -1.3556 -1.3393 0.2859 0.3053 0.7857 0.8808 1.0199 1.0284 1.1618 1.4233 2.2282 2.3592 3.2130 3.2282 5.0367 5.0419 9.3451 9.4080 10.5737 10.6287 10.8711 10.9830 12.5349 12.5860 k = 0.3871 0.4842-0.0000 ( 1688 PWs) bands (ev): -12.8839 -12.8837 -3.1478 -3.1436 -1.3514 -1.3356 0.3045 0.3251 0.7624 0.8570 1.0248 1.0275 1.1605 1.4092 2.2425 2.3727 3.1986 3.2131 5.0355 5.0409 9.4269 9.4937 10.6030 10.6607 10.8201 10.9399 12.4004 12.4678 k = 0.3817 0.4935-0.0000 ( 1689 PWs) bands (ev): -12.8825 -12.8824 -3.1466 -3.1425 -1.3472 -1.3321 0.3237 0.3456 0.7384 0.8299 1.0245 1.0349 1.1588 1.3952 2.2565 2.3856 3.1858 3.1994 5.0347 5.0404 9.5094 9.5796 10.6350 10.6931 10.7701 10.8962 12.2642 12.3477 k = 0.3763 0.5029-0.0000 ( 1697 PWs) bands (ev): -12.8813 -12.8811 -3.1454 -3.1416 -1.3431 -1.3289 0.3435 0.3666 0.7138 0.8006 1.0263 1.0418 1.1567 1.3816 2.2696 2.3976 3.1746 3.1872 5.0345 5.0404 9.5919 9.6651 10.6698 10.7011 10.7461 10.8522 12.1282 12.2277 k = 0.3710 0.5122-0.0000 ( 1701 PWs) bands (ev): -12.8801 -12.8800 -3.1443 -3.1408 -1.3391 -1.3260 0.3639 0.3882 0.6890 0.7703 1.0296 1.0481 1.1542 1.3686 2.2817 2.4087 3.1653 3.1767 5.0348 5.0407 9.6739 9.7491 10.6545 10.7079 10.7784 10.8078 11.9942 12.1095 k = 0.3656 0.5215-0.0000 ( 1699 PWs) bands (ev): -12.8790 -12.8789 -3.1432 -3.1401 -1.3354 -1.3235 0.3849 0.4104 0.6640 0.7396 1.0336 1.0536 1.1516 1.3565 2.2924 2.4185 3.1578 3.1679 5.0355 5.0413 9.7548 9.8305 10.6012 10.7495 10.7633 10.8191 11.8639 11.9950 k = 0.3602 0.5308-0.0000 ( 1695 PWs) bands (ev): -12.8780 -12.8779 -3.1422 -3.1395 -1.3318 -1.3214 0.4064 0.4329 0.6390 0.7091 1.0382 1.0582 1.1488 1.3457 2.3015 2.4268 3.1522 3.1607 5.0368 5.0423 9.8337 9.9075 10.5470 10.7188 10.7952 10.8620 11.7394 11.8863 k = 0.3548 0.5401-0.0000 ( 1691 PWs) bands (ev): -12.8772 -12.8771 -3.1413 -3.1390 -1.3286 -1.3198 0.4284 0.4557 0.6143 0.6793 1.0429 1.0615 1.1461 1.3364 2.3090 2.4336 3.1483 3.1552 5.0384 5.0433 9.9096 9.9783 10.4927 10.6755 10.8443 10.9056 11.6229 11.7859 k = 0.3495 0.5494-0.0000 ( 1691 PWs) bands (ev): -12.8765 -12.8765 -3.1405 -3.1387 -1.3257 -1.3188 0.4507 0.4783 0.5899 0.6505 1.0476 1.0634 1.1437 1.3289 2.3147 2.4387 3.1459 3.1512 5.0403 5.0444 9.9811 10.0396 10.4396 10.6349 10.8963 10.9474 11.5173 11.6975 k = 0.3441 0.5587-0.0000 ( 1691 PWs) bands (ev): -12.8760 -12.8760 -3.1398 -3.1385 -1.3232 -1.3184 0.4733 0.4999 0.5660 0.6239 1.0520 1.0638 1.1418 1.3235 2.3186 2.4423 3.1448 3.1484 5.0422 5.0452 10.0456 10.0875 10.3901 10.6002 10.9480 10.9835 11.4274 11.6260 k = 0.3387 0.5680-0.0000 ( 1691 PWs) bands (ev): -12.8757 -12.8757 -3.1392 -3.1386 -1.3211 -1.3186 0.4961 0.5183 0.5431 0.6019 1.0562 1.0626 1.1405 1.3202 2.3208 2.4443 3.1448 3.1466 5.0439 5.0456 10.0969 10.1166 10.3504 10.5760 10.9921 11.0077 11.3619 11.5783 k = 0.3333 0.5774-0.0000 ( 1689 PWs) bands (ev): -12.8756 -12.8756 -3.1388 -3.1388 -1.3195 -1.3195 0.5142 0.5258 0.5258 0.5921 1.0599 1.0599 1.1401 1.3191 2.3215 2.4450 3.1455 3.1455 5.0452 5.0452 10.1222 10.1222 10.3336 10.5675 11.0135 11.0135 11.3365 11.5615 k = 0.3333 0.5774-0.0000 ( 1689 PWs) bands (ev): -12.8756 -12.8756 -3.1388 -3.1388 -1.3195 -1.3195 0.5142 0.5258 0.5258 0.5921 1.0599 1.0599 1.1401 1.3191 2.3215 2.4450 3.1455 3.1455 5.0452 5.0452 10.1222 10.1222 10.3336 10.5675 11.0135 11.0135 11.3365 11.5615 k = 0.3280 0.5680-0.0000 ( 1685 PWs) bands (ev): -12.8757 -12.8757 -3.1392 -3.1385 -1.3212 -1.3185 0.4976 0.5159 0.5447 0.6014 1.0557 1.0631 1.1405 1.3202 2.3209 2.4444 3.1447 3.1465 5.0436 5.0457 10.1036 10.1110 10.3505 10.5757 10.9987 11.0017 11.3617 11.5779 k = 0.3226 0.5587-0.0000 ( 1689 PWs) bands (ev): -12.8760 -12.8760 -3.1399 -3.1385 -1.3236 -1.3182 0.4775 0.4971 0.5681 0.6210 1.0505 1.0660 1.1420 1.3231 2.3191 2.4428 3.1439 3.1475 5.0404 5.0449 10.0656 10.0753 10.3901 10.5973 10.9676 10.9677 11.4254 11.6231 k = 0.3172 0.5494-0.0000 ( 1693 PWs) bands (ev): -12.8766 -12.8766 -3.1408 -3.1386 -1.3269 -1.3184 0.4583 0.4763 0.5919 0.6442 1.0443 1.0686 1.1443 1.3278 2.3164 2.4403 3.1428 3.1482 5.0352 5.0426 10.0153 10.0305 10.4378 10.6272 10.9271 10.9275 11.5109 11.6896 k = 0.3118 0.5401-0.0000 ( 1699 PWs) bands (ev): -12.8775 -12.8774 -3.1419 -3.1389 -1.3310 -1.3194 0.4404 0.4557 0.6159 0.6688 1.0376 1.0712 1.1475 1.3340 2.3130 2.4373 3.1411 3.1482 5.0275 5.0380 9.9589 9.9842 10.4874 10.6615 10.8840 10.8874 11.6092 11.7711 k = 0.3065 0.5308-0.0000 ( 1703 PWs) bands (ev): -12.8786 -12.8784 -3.1432 -3.1395 -1.3360 -1.3212 0.4238 0.4362 0.6400 0.6939 1.0306 1.0740 1.1513 1.3415 2.3091 2.4339 3.1386 3.1473 5.0167 5.0308 9.9008 9.9399 10.5364 10.6976 10.8410 10.8515 11.7160 11.8633 k = 0.3011 0.5215-0.0000 ( 1703 PWs) bands (ev): -12.8799 -12.8798 -3.1448 -3.1402 -1.3419 -1.3237 0.4089 0.4181 0.6641 0.7193 1.0237 1.0772 1.1557 1.3499 2.3049 2.4302 3.1350 3.1453 5.0024 5.0203 9.8445 9.8998 10.5837 10.7338 10.8007 10.8208 11.8291 11.9635 k = 0.2957 0.5122-0.0000 ( 1699 PWs) bands (ev): -12.8815 -12.8813 -3.1466 -3.1411 -1.3487 -1.3271 0.3955 0.4017 0.6881 0.7447 1.0169 1.0811 1.1605 1.3592 2.3006 2.4264 3.1301 3.1420 4.9841 5.0061 9.7922 9.8653 10.6275 10.7645 10.7653 10.8001 11.9469 12.0699 k = 0.2903 0.5029-0.0000 ( 1695 PWs) bands (ev): -12.8834 -12.8832 -3.1487 -3.1423 -1.3564 -1.3313 0.3838 0.3869 0.7120 0.7699 1.0106 1.0860 1.1655 1.3692 2.2964 2.4228 3.1238 3.1373 4.9615 4.9876 9.7457 9.8375 10.6619 10.7415 10.7613 10.8172 12.0687 12.1813 k = 0.2849 0.4935-0.0000 ( 1695 PWs) bands (ev): -12.8856 -12.8853 -3.1510 -3.1438 -1.3650 -1.3364 0.3739 0.3739 0.7357 0.7949 1.0049 1.0919 1.1708 1.3798 2.2925 2.4193 3.1160 3.1311 4.9340 4.9644 9.7064 9.8174 10.6667 10.7442 10.7494 10.8519 12.1936 12.2967 k = 0.2796 0.4842-0.0000 ( 1687 PWs) bands (ev): -12.8881 -12.8878 -3.1536 -3.1454 -1.3745 -1.3425 0.3627 0.3658 0.7592 0.8195 0.9998 1.0990 1.1763 1.3907 2.2888 2.4162 3.1066 3.1232 4.9015 4.9362 9.6753 9.8055 10.6478 10.7289 10.7834 10.8882 12.3213 12.4155 k = 0.2742 0.4749-0.0000 ( 1681 PWs) bands (ev): -12.8908 -12.8905 -3.1564 -3.1473 -1.3849 -1.3494 0.3534 0.3596 0.7824 0.8436 0.9957 1.1075 1.1818 1.4021 2.2857 2.4134 3.0957 3.1138 4.8639 4.9027 9.6529 9.8024 10.6256 10.7166 10.8231 10.9245 12.4511 12.5369 k = 0.2688 0.4656-0.0000 ( 1677 PWs) bands (ev): -12.8939 -12.8935 -3.1595 -3.1495 -1.3962 -1.3573 0.3460 0.3553 0.8052 0.8671 0.9924 1.1173 1.1876 1.4137 2.2831 2.4112 3.0831 3.1027 4.8211 4.8639 9.6397 9.8081 10.6048 10.7073 10.8636 10.9607 12.5828 12.6605 k = 0.2634 0.4563-0.0000 ( 1677 PWs) bands (ev): -12.8972 -12.8968 -3.1628 -3.1519 -1.4084 -1.3662 0.3404 0.3529 0.8278 0.8900 0.9900 1.1284 1.1936 1.4256 2.2811 2.4094 3.0689 3.0901 4.7731 4.8196 9.6357 9.8228 10.5863 10.7008 10.9040 10.9967 12.7160 12.7858 k = 0.2581 0.4470-0.0000 ( 1681 PWs) bands (ev): -12.9008 -12.9004 -3.1664 -3.1546 -1.4213 -1.3760 0.3368 0.3525 0.8498 0.9122 0.9887 1.1407 1.2000 1.4376 2.2798 2.4083 3.0531 3.0759 4.7202 4.7701 9.6408 9.8462 10.5704 10.6972 10.9439 11.0323 12.8503 12.9123 k = 0.2527 0.4377-0.0000 ( 1681 PWs) bands (ev): -12.9047 -12.9043 -3.1703 -3.1576 -1.4351 -1.3867 0.3351 0.3540 0.8713 0.9338 0.9885 1.1538 1.2071 1.4498 2.2792 2.4077 3.0357 3.0601 4.6626 4.7156 9.6548 9.8781 10.5572 10.6962 10.9833 11.0677 12.9854 13.0396 k = 0.2473 0.4284-0.0000 ( 1685 PWs) bands (ev): -12.9089 -12.9085 -3.1744 -3.1608 -1.4496 -1.3983 0.3352 0.3575 0.8923 0.9546 0.9893 1.1672 1.2153 1.4621 2.2794 2.4077 3.0168 3.0429 4.6009 4.6564 9.6771 9.9180 10.5467 10.6979 11.0221 11.1027 13.1209 13.1670 k = 0.2419 0.4190-0.0000 ( 1681 PWs) bands (ev): -12.9134 -12.9129 -3.1787 -3.1643 -1.4648 -1.4107 0.3372 0.3630 0.9126 0.9749 0.9912 1.1800 1.2256 1.4745 2.2803 2.4083 2.9963 3.0242 4.5353 4.5931 9.7073 9.9653 10.5386 10.7020 11.0603 11.1374 13.2564 13.2940 k = 0.2366 0.4097-0.0000 ( 1681 PWs) bands (ev): -12.9181 -12.9176 -3.1832 -3.1680 -1.4806 -1.4240 0.3409 0.3704 0.9321 0.9943 0.9947 1.1912 1.2386 1.4869 2.2821 2.4096 2.9742 3.0041 4.4666 4.5260 9.7445 10.0192 10.5330 10.7085 11.0979 11.1718 13.3913 13.4199 k = 0.2312 0.4004-0.0000 ( 1679 PWs) bands (ev): -12.9231 -12.9226 -3.1879 -3.1719 -1.4970 -1.4381 0.3465 0.3796 0.9507 0.9987 1.0141 1.2005 1.2546 1.4993 2.2846 2.4115 2.9507 2.9827 4.3951 4.4559 9.7880 10.0791 10.5298 10.7173 11.1349 11.2058 13.5247 13.5435 k = 0.2258 0.3911-0.0000 ( 1679 PWs) bands (ev): -12.9284 -12.9278 -3.1929 -3.1761 -1.5140 -1.4529 0.3537 0.3907 0.9679 1.0047 1.0331 1.2082 1.2731 1.5118 2.2880 2.4140 2.9257 2.9600 4.3216 4.3833 9.8371 10.1441 10.5289 10.7282 11.1713 11.2394 13.6552 13.6636 k = 0.2204 0.3818-0.0000 ( 1679 PWs) bands (ev): -12.9339 -12.9332 -3.1980 -3.1805 -1.5314 -1.4684 0.3625 0.4036 0.9832 1.0129 1.0517 1.2149 1.2934 1.5243 2.2921 2.4170 2.8992 2.9361 4.2466 4.3088 9.8908 10.2133 10.5302 10.7412 11.2070 11.2725 13.7784 13.7807 k = 0.2151 0.3725-0.0000 ( 1671 PWs) bands (ev): -12.9396 -12.9389 -3.2033 -3.1851 -1.5492 -1.4845 0.3728 0.4181 0.9960 1.0237 1.0701 1.2210 1.3150 1.5367 2.2969 2.4207 2.8712 2.9109 4.1707 4.2331 9.9485 10.2858 10.5338 10.7561 11.2422 11.3052 13.8855 13.8977 k = 0.2097 0.3632-0.0000 ( 1673 PWs) bands (ev): -12.9455 -12.9449 -3.2087 -3.1899 -1.5674 -1.5012 0.3845 0.4343 1.0065 1.0368 1.0882 1.2270 1.3374 1.5491 2.3025 2.4249 2.8417 2.8845 4.0946 4.1568 10.0092 10.3604 10.5399 10.7728 11.2766 11.3374 13.9825 14.0010 k = 0.2043 0.3539-0.0000 ( 1681 PWs) bands (ev): -12.9517 -12.9510 -3.2143 -3.1949 -1.5859 -1.5185 0.3975 0.4519 1.0157 1.0512 1.1059 1.2331 1.3603 1.5615 2.3087 2.4295 2.8106 2.8570 4.0187 4.0804 10.0721 10.4354 10.5490 10.7909 11.3104 11.3690 14.0676 14.0855 k = 0.1989 0.3445-0.0000 ( 1677 PWs) bands (ev): -12.9580 -12.9573 -3.2200 -3.2001 -1.6047 -1.5362 0.4118 0.4710 1.0245 1.0659 1.1230 1.2396 1.3836 1.5737 2.3155 2.4347 2.7780 2.8284 3.9438 4.0046 10.1367 10.5053 10.5661 10.8106 11.3434 11.4000 14.1405 14.1497 k = 0.1935 0.3352-0.0000 ( 1673 PWs) bands (ev): -12.9645 -12.9637 -3.2258 -3.2054 -1.6236 -1.5543 0.4272 0.4913 1.0331 1.0806 1.1394 1.2469 1.4071 1.5859 2.3228 2.4404 2.7438 2.7987 3.8703 3.9299 10.2023 10.5477 10.6126 10.8315 11.3758 11.4304 14.1963 14.2023 k = 0.1882 0.3259-0.0000 ( 1673 PWs) bands (ev): -12.9711 -12.9704 -3.2318 -3.2109 -1.6426 -1.5728 0.4435 0.5128 1.0419 1.0950 1.1546 1.2554 1.4306 1.5979 2.3306 2.4465 2.7081 2.7680 3.7987 3.8568 10.2684 10.5666 10.6836 10.8533 11.4074 11.4601 14.2298 14.2543 k = 0.1828 0.3166-0.0000 ( 1673 PWs) bands (ev): -12.9779 -12.9771 -3.2378 -3.2166 -1.6617 -1.5915 0.4606 0.5351 1.0508 1.1091 1.1683 1.2654 1.4540 1.6098 2.3387 2.4529 2.6707 2.7365 3.7295 3.7858 10.3343 10.5818 10.7583 10.8758 11.4381 11.4891 14.2532 14.2978 k = 0.1774 0.3073-0.0000 ( 1675 PWs) bands (ev): -12.9848 -12.9840 -3.2438 -3.2223 -1.6808 -1.6104 0.4782 0.5582 1.0597 1.1227 1.1802 1.2774 1.4773 1.6215 2.3470 2.4597 2.6319 2.7043 3.6631 3.7174 10.3996 10.5970 10.8323 10.8987 11.4681 11.5172 14.2681 14.3328 k = 0.1720 0.2980-0.0000 ( 1675 PWs) bands (ev): -12.9917 -12.9910 -3.2499 -3.2282 -1.6998 -1.6295 0.4964 0.5818 1.0689 1.1360 1.1901 1.2913 1.5003 1.6330 2.3552 2.4668 2.5917 2.6716 3.5998 3.6518 10.4642 10.6130 10.9045 10.9218 11.4972 11.5445 14.2751 14.3589 k = 0.1667 0.2887-0.0000 ( 1671 PWs) bands (ev): -12.9988 -12.9980 -3.2560 -3.2341 -1.7187 -1.6487 0.5148 0.6056 1.0781 1.1488 1.1983 1.3072 1.5230 1.6443 2.3632 2.4740 2.5504 2.6389 3.5399 3.5895 10.5279 10.6298 10.9446 10.9742 11.5254 11.5709 14.2747 14.3752 k = 0.1613 0.2794-0.0000 ( 1675 PWs) bands (ev): -13.0059 -13.0051 -3.2622 -3.2402 -1.7375 -1.6679 0.5332 0.6294 1.0876 1.1612 1.2050 1.3247 1.5453 1.6553 2.3702 2.4804 2.5090 2.6067 3.4835 3.5305 10.5903 10.6472 10.9669 11.0408 11.5526 11.5964 14.2669 14.3809 k = 0.1559 0.2701-0.0000 ( 1675 PWs) bands (ev): -13.0131 -13.0123 -3.2683 -3.2462 -1.7561 -1.6871 0.5515 0.6528 1.0973 1.1732 1.2105 1.3434 1.5671 1.6661 2.3756 2.4612 2.4925 2.5762 3.4308 3.4751 10.6515 10.6653 10.9885 11.1041 11.5789 11.6209 14.2521 14.3757 k = 0.1505 0.2607-0.0000 ( 1679 PWs) bands (ev): -13.0202 -13.0194 -3.2744 -3.2524 -1.7744 -1.7062 0.5694 0.6754 1.1074 1.1848 1.2151 1.3632 1.5884 1.6766 2.3779 2.4182 2.4996 2.5488 3.3818 3.4233 10.6839 10.7113 11.0089 11.1640 11.6041 11.6443 14.2307 14.3599 k = 0.1452 0.2514-0.0000 ( 1679 PWs) bands (ev): -13.0274 -13.0266 -3.2805 -3.2585 -1.7924 -1.7252 0.5867 0.6969 1.1181 1.1961 1.2191 1.3837 1.6091 1.6867 2.3739 2.3752 2.5077 2.5269 3.3365 3.3751 10.7029 10.7699 11.0282 11.2205 11.6282 11.6667 14.2033 14.3343 k = 0.1398 0.2421-0.0000 ( 1679 PWs) bands (ev): -13.0345 -13.0337 -3.2864 -3.2646 -1.8101 -1.7440 0.6031 0.7167 1.1294 1.2070 1.2227 1.4047 1.6292 1.6965 2.3296 2.3654 2.5126 2.5161 3.2948 3.3306 10.7220 10.8270 11.0460 11.2734 11.6512 11.6880 14.1707 14.3004 k = 0.1344 0.2328-0.0000 ( 1679 PWs) bands (ev): -13.0415 -13.0407 -3.2923 -3.2707 -1.8274 -1.7626 0.6184 0.7345 1.1416 1.2176 1.2261 1.4261 1.6487 1.7060 2.2858 2.3482 2.5067 2.5247 3.2565 3.2896 10.7410 10.8825 11.0625 11.3230 11.6730 11.7081 14.1336 14.2597 k = 0.1290 0.2235-0.0000 ( 1681 PWs) bands (ev): -13.0485 -13.0477 -3.2981 -3.2768 -1.8442 -1.7809 0.6324 0.7498 1.1548 1.2280 1.2292 1.4478 1.6675 1.7151 2.2429 2.3256 2.5073 2.5333 3.2214 3.2519 10.7599 10.9360 11.0779 11.3693 11.6936 11.7271 14.0930 14.2139 k = 0.1237 0.2142-0.0000 ( 1677 PWs) bands (ev): -13.0554 -13.0546 -3.3038 -3.2828 -1.8606 -1.7989 0.6449 0.7621 1.1690 1.2324 1.2384 1.4695 1.6855 1.7239 2.2013 2.3002 2.5123 2.5420 3.1895 3.2174 10.7784 10.9863 11.0934 11.4126 11.7129 11.7451 14.0496 14.1643 k = 0.1183 0.2049-0.0000 ( 1673 PWs) bands (ev): -13.0622 -13.0614 -3.3093 -3.2887 -1.8765 -1.8164 0.6556 0.7714 1.1840 1.2355 1.2491 1.4913 1.7027 1.7323 2.1615 2.2740 2.5198 2.5506 3.1605 3.1859 10.7963 11.0304 11.1121 11.4532 11.7310 11.7619 14.0042 14.1122 k = 0.1129 0.1956-0.0000 ( 1661 PWs) bands (ev): -13.0688 -13.0681 -3.3147 -3.2946 -1.8918 -1.8336 0.6646 0.7774 1.1992 1.2387 1.2607 1.5130 1.7190 1.7403 2.1239 2.2482 2.5288 2.5592 3.1342 3.1572 10.8134 11.0618 11.1405 11.4914 11.7479 11.7777 13.9575 14.0588 k = 0.1075 0.1862-0.0000 ( 1667 PWs) bands (ev): -13.0753 -13.0746 -3.3200 -3.3004 -1.9066 -1.8503 0.6714 0.7801 1.2138 1.2420 1.2737 1.5344 1.7342 1.7479 2.0887 2.2236 2.5387 2.5677 3.1104 3.1312 10.8296 11.0785 11.1803 11.5273 11.7635 11.7924 13.9101 14.0046 k = 0.1022 0.1769-0.0000 ( 1671 PWs) bands (ev): -13.0816 -13.0809 -3.3251 -3.3060 -1.9207 -1.8666 0.6763 0.7798 1.2268 1.2453 1.2891 1.5554 1.7484 1.7551 2.0565 2.2007 2.5489 2.5760 3.0889 3.1076 10.8447 11.0861 11.2262 11.5612 11.7779 11.8060 13.8626 13.9506 k = 0.0968 0.1676-0.0000 ( 1671 PWs) bands (ev): -13.0877 -13.0870 -3.3299 -3.3115 -1.9343 -1.8823 0.6792 0.7766 1.2377 1.2487 1.3073 1.5759 1.7614 1.7620 2.0275 2.1796 2.5593 2.5842 3.0697 3.0863 10.8586 11.0889 11.2741 11.5934 11.7912 11.8187 13.8155 13.8973 k = 0.0914 0.1583-0.0000 ( 1673 PWs) bands (ev): -13.0936 -13.0929 -3.3346 -3.3169 -1.9471 -1.8975 0.6802 0.7709 1.2463 1.2521 1.3279 1.5957 1.7685 1.7730 2.0021 2.1606 2.5697 2.5921 3.0524 3.0671 10.8712 11.0885 11.3223 11.6242 11.8032 11.8305 13.7691 13.8450 k = 0.0860 0.1490-0.0000 ( 1673 PWs) bands (ev): -13.0993 -13.0986 -3.3390 -3.3221 -1.9593 -1.9120 0.6793 0.7630 1.2531 1.2555 1.3502 1.6146 1.7747 1.7829 1.9808 2.1437 2.5799 2.5997 3.0371 3.0499 10.8824 11.0856 11.3701 11.6536 11.8144 11.8414 13.7238 13.7943 k = 0.0806 0.1397-0.0000 ( 1677 PWs) bands (ev): -13.1047 -13.1041 -3.3433 -3.3271 -1.9707 -1.9260 0.6768 0.7533 1.2585 1.2587 1.3737 1.6323 1.7805 1.7908 1.9639 2.1288 2.5898 2.6071 3.0234 3.0345 10.8922 11.0808 11.4170 11.6817 11.8245 11.8516 13.6799 13.7452 k = 0.0753 0.1304-0.0000 ( 1681 PWs) bands (ev): -13.1098 -13.1093 -3.3472 -3.3319 -1.9814 -1.9393 0.6728 0.7423 1.2618 1.2629 1.3977 1.6485 1.7861 1.7967 1.9516 2.1158 2.5993 2.6141 3.0113 3.0208 10.9006 11.0744 11.4630 11.7087 11.8338 11.8610 13.6376 13.6981 k = 0.0699 0.1211-0.0000 ( 1679 PWs) bands (ev): -13.1147 -13.1141 -3.3509 -3.3364 -1.9914 -1.9519 0.6676 0.7302 1.2647 1.2664 1.4218 1.6628 1.7913 1.8007 1.9442 2.1044 2.6083 2.6207 3.0007 3.0086 10.9077 11.0668 11.5076 11.7345 11.8424 11.8697 13.5973 13.6532 k = 0.0645 0.1117-0.0000 ( 1675 PWs) bands (ev): -13.1192 -13.1187 -3.3542 -3.3408 -2.0005 -1.9638 0.6615 0.7175 1.2673 1.2692 1.4456 1.6750 1.7963 1.8031 1.9412 2.0946 2.6167 2.6269 2.9915 2.9980 10.9137 11.0581 11.5507 11.7591 11.8502 11.8777 13.5591 13.6107 k = 0.0591 0.1024-0.0000 ( 1679 PWs) bands (ev): -13.1235 -13.1230 -3.3574 -3.3449 -2.0089 -1.9749 0.6548 0.7045 1.2697 1.2715 1.4688 1.6845 1.8011 1.8047 1.9419 2.0861 2.6245 2.6327 2.9835 2.9887 10.9184 11.0486 11.5920 11.7823 11.8576 11.8852 13.5231 13.5706 k = 0.0538 0.0931-0.0000 ( 1681 PWs) bands (ev): -13.1274 -13.1270 -3.3602 -3.3487 -2.0165 -1.9854 0.6477 0.6915 1.2718 1.2734 1.4912 1.6911 1.8056 1.8064 1.9455 2.0787 2.6317 2.6381 2.9766 2.9806 10.9222 11.0384 11.6312 11.8036 11.8646 11.8922 13.4897 13.5330 k = 0.0484 0.0838-0.0000 ( 1685 PWs) bands (ev): -13.1310 -13.1306 -3.3628 -3.3523 -2.0232 -1.9950 0.6406 0.6787 1.2736 1.2749 1.5127 1.6949 1.8086 1.8098 1.9511 2.0721 2.6382 2.6430 2.9707 2.9737 10.9252 11.0281 11.6681 11.8226 11.8719 11.8987 13.4589 13.4982 k = 0.0430 0.0745-0.0000 ( 1685 PWs) bands (ev): -13.1342 -13.1339 -3.3650 -3.3556 -2.0290 -2.0039 0.6336 0.6665 1.2751 1.2761 1.5330 1.6960 1.8117 1.8137 1.9581 2.0662 2.6440 2.6475 2.9657 2.9679 10.9277 11.0176 11.7023 11.8384 11.8799 11.9048 13.4309 13.4662 k = 0.0376 0.0652-0.0000 ( 1681 PWs) bands (ev): -13.1371 -13.1368 -3.3669 -3.3586 -2.0341 -2.0119 0.6270 0.6551 1.2764 1.2771 1.5522 1.6948 1.8152 1.8174 1.9660 2.0608 2.6490 2.6514 2.9615 2.9630 10.9299 11.0073 11.7336 11.8503 11.8895 11.9107 13.4060 13.4372 k = 0.0323 0.0559-0.0000 ( 1681 PWs) bands (ev): -13.1396 -13.1393 -3.3685 -3.3614 -2.0382 -2.0192 0.6210 0.6446 1.2773 1.2778 1.5701 1.6919 1.8189 1.8207 1.9743 2.0556 2.6533 2.6549 2.9580 2.9590 10.9319 10.9974 11.7616 11.8581 11.9001 11.9162 13.3843 13.4113 k = 0.0269 0.0466-0.0000 ( 1685 PWs) bands (ev): -13.1417 -13.1415 -3.3698 -3.3638 -2.0415 -2.0256 0.6159 0.6351 1.2781 1.2784 1.5867 1.6876 1.8224 1.8237 1.9828 2.0504 2.6570 2.6579 2.9552 2.9558 10.9339 10.9878 11.7861 11.8627 11.9108 11.9214 13.3659 13.3887 k = 0.0215 0.0372-0.0000 ( 1685 PWs) bands (ev): -13.1435 -13.1433 -3.3707 -3.3659 -2.0439 -2.0311 0.6119 0.6269 1.2787 1.2789 1.6020 1.6822 1.8255 1.8262 1.9912 2.0453 2.6599 2.6603 2.9530 2.9533 10.9363 10.9789 11.8070 11.8650 11.9204 11.9264 13.3510 13.3694 k = 0.0161 0.0279-0.0000 ( 1697 PWs) bands (ev): -13.1448 -13.1447 -3.3713 -3.3677 -2.0454 -2.0358 0.6089 0.6201 1.2791 1.2792 1.6159 1.6757 1.8279 1.8283 1.9994 2.0399 2.6621 2.6623 2.9513 2.9514 10.9390 10.9706 11.8241 11.8654 11.9281 11.9308 13.3398 13.3537 k = 0.0108 0.0186-0.0000 ( 1693 PWs) bands (ev): -13.1458 -13.1457 -3.3715 -3.3691 -2.0460 -2.0396 0.6072 0.6146 1.2794 1.2794 1.6287 1.6683 1.8297 1.8298 2.0072 2.0342 2.6636 2.6637 2.9501 2.9502 10.9423 10.9633 11.8378 11.8641 11.9337 11.9345 13.3324 13.3418 k = 0.0054 0.0093-0.0000 ( 1689 PWs) bands (ev): -13.1464 -13.1463 -3.3714 -3.3702 -2.0457 -2.0425 0.6069 0.6106 1.2796 1.2796 1.6402 1.6600 1.8308 1.8308 2.0147 2.0281 2.6646 2.6646 2.9494 2.9494 10.9463 10.9568 11.8483 11.8611 11.9370 11.9371 13.3289 13.3336 k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -13.1465 -13.1465 -3.3710 -3.3710 -2.0446 -2.0446 0.6080 0.6080 1.2796 1.2796 1.6506 1.6506 1.8311 1.8311 2.0216 2.0216 2.6649 2.6649 2.9492 2.9492 10.9511 10.9511 11.8559 11.8559 11.9380 11.9380 13.3293 13.3293 k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -13.1465 -13.1465 -3.3710 -3.3710 -2.0446 -2.0446 0.6080 0.6080 1.2796 1.2796 1.6506 1.6506 1.8311 1.8311 2.0216 2.0216 2.6649 2.6649 2.9492 2.9492 10.9511 10.9511 11.8559 11.8559 11.9380 11.9380 13.3293 13.3293 k = 0.0000 0.0000 0.0108 ( 1689 PWs) bands (ev): -13.1463 -13.1463 -3.3809 -3.3809 -2.0331 -2.0331 0.6074 0.6074 1.2771 1.2771 1.6408 1.6408 1.8298 1.8298 2.0334 2.0334 2.6702 2.6702 2.9492 2.9492 10.9459 10.9459 11.8516 11.8516 11.9341 11.9341 13.3315 13.3315 k = 0.0000 0.0000 0.0216 ( 1695 PWs) bands (ev): -13.1457 -13.1457 -3.4096 -3.4096 -1.9997 -1.9997 0.6056 0.6056 1.2696 1.2696 1.6145 1.6145 1.8261 1.8261 2.0657 2.0657 2.6858 2.6858 2.9492 2.9492 10.9304 10.9304 11.8389 11.8389 11.9224 11.9224 13.3379 13.3379 k = 0.0000 0.0000 0.0324 ( 1695 PWs) bands (ev): -13.1446 -13.1446 -3.4544 -3.4544 -1.9472 -1.9472 0.6025 0.6025 1.2573 1.2573 1.5781 1.5781 1.8203 1.8203 2.1121 2.1121 2.7112 2.7112 2.9493 2.9493 10.9049 10.9049 11.8180 11.8180 11.9031 11.9031 13.3480 13.3480 k = 0.0000 0.0000 0.0431 ( 1695 PWs) bands (ev): -13.1431 -13.1431 -3.5118 -3.5118 -1.8790 -1.8790 0.5981 0.5981 1.2406 1.2406 1.5365 1.5365 1.8132 1.8132 2.1676 2.1676 2.7452 2.7452 2.9493 2.9493 10.8702 10.8702 11.7891 11.7891 11.8763 11.8763 13.3607 13.3607 k = 0.0000 0.0000 0.0539 ( 1695 PWs) bands (ev): -13.1412 -13.1412 -3.5784 -3.5784 -1.7986 -1.7986 0.5924 0.5924 1.2198 1.2198 1.4930 1.4930 1.8054 1.8054 2.2289 2.2289 2.7868 2.7868 2.9494 2.9494 10.8271 10.8271 11.7526 11.7526 11.8425 11.8425 13.3748 13.3748 k = 0.0000 0.0000 0.0647 ( 1695 PWs) bands (ev): -13.1389 -13.1389 -3.6515 -3.6515 -1.7088 -1.7088 0.5854 0.5854 1.1954 1.1954 1.4495 1.4495 1.7975 1.7975 2.2941 2.2941 2.8348 2.8348 2.9495 2.9495 10.7765 10.7765 11.7089 11.7089 11.8020 11.8020 13.3890 13.3890 k = 0.0000 0.0000 0.0755 ( 1695 PWs) bands (ev): -13.1363 -13.1363 -3.7287 -3.7287 -1.6122 -1.6122 0.5772 0.5772 1.1681 1.1681 1.4071 1.4071 1.7898 1.7898 2.3620 2.3620 2.8882 2.8882 2.9496 2.9496 10.7195 10.7195 11.6587 11.6587 11.7553 11.7553 13.4019 13.4019 k = 0.0000 0.0000 0.0863 ( 1694 PWs) bands (ev): -13.1333 -13.1333 -3.8082 -3.8082 -1.5106 -1.5106 0.5675 0.5675 1.1384 1.1384 1.3665 1.3665 1.7826 1.7826 2.4317 2.4317 2.9459 2.9459 2.9497 2.9497 10.6570 10.6570 11.6025 11.6025 11.7028 11.7028 13.4123 13.4123 k = 0.0000 0.0000 0.0971 ( 1694 PWs) bands (ev): -13.1300 -13.1300 -3.8887 -3.8887 -1.4055 -1.4055 0.5566 0.5566 1.1069 1.1069 1.3280 1.3280 1.7761 1.7761 2.5027 2.5027 2.9498 2.9498 3.0071 3.0071 10.5900 10.5900 11.5410 11.5410 11.6452 11.6452 13.4192 13.4192 k = 0.0000 0.0000 0.1078 ( 1682 PWs) bands (ev): -13.1264 -13.1264 -3.9691 -3.9691 -1.2981 -1.2981 0.5444 0.5444 1.0742 1.0742 1.2921 1.2921 1.7704 1.7704 2.5744 2.5744 2.9500 2.9500 3.0711 3.0711 10.5194 10.5194 11.4749 11.4749 11.5832 11.5832 13.4219 13.4219 k = 0.0000 0.0000 0.1186 ( 1676 PWs) bands (ev): -13.1226 -13.1226 -4.0486 -4.0486 -1.1895 -1.1895 0.5310 0.5310 1.0408 1.0408 1.2588 1.2588 1.7652 1.7652 2.6465 2.6465 2.9501 2.9501 3.1371 3.1371 10.4461 10.4461 11.4049 11.4049 11.5173 11.5173 13.4198 13.4198 k = 0.0000 0.0000 0.1294 ( 1676 PWs) bands (ev): -13.1185 -13.1185 -4.1267 -4.1267 -1.0805 -1.0805 0.5165 0.5165 1.0070 1.0070 1.2282 1.2282 1.7608 1.7608 2.7185 2.7185 2.9503 2.9503 3.2045 3.2045 10.3709 10.3709 11.3316 11.3316 11.4481 11.4481 13.4129 13.4129 k = 0.0000 0.0000 0.1402 ( 1676 PWs) bands (ev): -13.1143 -13.1143 -4.2027 -4.2027 -0.9718 -0.9718 0.5010 0.5010 0.9735 0.9735 1.2004 1.2004 1.7569 1.7569 2.7901 2.7901 2.9504 2.9504 3.2727 3.2727 10.2945 10.2945 11.2558 11.2558 11.3764 11.3764 13.4014 13.4014 k = 0.0000 0.0000 0.1510 ( 1676 PWs) bands (ev): -13.1100 -13.1100 -4.2763 -4.2763 -0.8642 -0.8642 0.4847 0.4847 0.9404 0.9404 1.1752 1.1752 1.7535 1.7535 2.8610 2.8610 2.9506 2.9506 3.3413 3.3413 10.2177 10.2177 11.1784 11.1784 11.3029 11.3029 13.3857 13.3857 k = 0.0000 0.0000 0.1618 ( 1688 PWs) bands (ev): -13.1057 -13.1057 -4.3471 -4.3471 -0.7583 -0.7583 0.4679 0.4679 0.9081 0.9081 1.1525 1.1525 1.7506 1.7506 2.9307 2.9307 2.9507 2.9507 3.4096 3.4096 10.1410 10.1410 11.0999 11.0999 11.2284 11.2284 13.3662 13.3662 k = 0.0000 0.0000 0.1725 ( 1688 PWs) bands (ev): -13.1012 -13.1012 -4.4148 -4.4148 -0.6547 -0.6547 0.4507 0.4507 0.8769 0.8769 1.1323 1.1323 1.7481 1.7481 2.9509 2.9509 2.9989 2.9989 3.4773 3.4773 10.0653 10.0653 11.0213 11.0213 11.1535 11.1535 13.3439 13.3439 k = 0.0000 0.0000 0.1833 ( 1688 PWs) bands (ev): -13.0968 -13.0968 -4.4791 -4.4791 -0.5539 -0.5539 0.4333 0.4333 0.8469 0.8469 1.1142 1.1142 1.7460 1.7460 2.9511 2.9511 3.0653 3.0653 3.5438 3.5438 9.9911 9.9911 10.9431 10.9431 11.0789 11.0789 13.3193 13.3193 k = 0.0000 0.0000 0.1941 ( 1682 PWs) bands (ev): -13.0924 -13.0924 -4.5398 -4.5398 -0.4567 -0.4567 0.4161 0.4161 0.8185 0.8185 1.0982 1.0982 1.7441 1.7441 2.9512 2.9512 3.1295 3.1295 3.6086 3.6086 9.9189 9.9189 10.8662 10.8662 11.0055 11.0055 13.2931 13.2931 k = 0.0000 0.0000 0.2049 ( 1682 PWs) bands (ev): -13.0881 -13.0881 -4.5968 -4.5968 -0.3635 -0.3635 0.3992 0.3992 0.7916 0.7916 1.0840 1.0840 1.7426 1.7426 2.9514 2.9514 3.1909 3.1909 3.6712 3.6712 9.8495 9.8495 10.7912 10.7912 10.9339 10.9339 13.2661 13.2661 k = 0.0000 0.0000 0.2157 ( 1676 PWs) bands (ev): -13.0840 -13.0840 -4.6497 -4.6497 -0.2748 -0.2748 0.3828 0.3828 0.7664 0.7664 1.0715 1.0715 1.7412 1.7412 2.9515 2.9515 3.2494 3.2494 3.7312 3.7312 9.7832 9.7832 10.7190 10.7190 10.8648 10.8648 13.2389 13.2389 k = 0.0000 0.0000 0.2265 ( 1688 PWs) bands (ev): -13.0801 -13.0801 -4.6986 -4.6986 -0.1915 -0.1915 0.3672 0.3672 0.7432 0.7432 1.0604 1.0604 1.7400 1.7400 2.9517 2.9517 3.3045 3.3045 3.7881 3.7881 9.7205 9.7205 10.6501 10.6501 10.7989 10.7989 13.2120 13.2120 k = 0.0000 0.0000 0.2372 ( 1676 PWs) bands (ev): -13.0764 -13.0764 -4.7432 -4.7432 -0.1138 -0.1138 0.3525 0.3525 0.7219 0.7219 1.0507 1.0507 1.7390 1.7390 2.9518 2.9518 3.3558 3.3558 3.8414 3.8414 9.6623 9.6623 10.5852 10.5852 10.7368 10.7368 13.1863 13.1863 k = 0.0000 0.0000 0.2480 ( 1676 PWs) bands (ev): -13.0729 -13.0729 -4.7834 -4.7834 -0.0424 -0.0424 0.3389 0.3389 0.7026 0.7026 1.0422 1.0422 1.7382 1.7382 2.9519 2.9519 3.4028 3.4028 3.8905 3.8905 9.6087 9.6087 10.5250 10.5250 10.6792 10.6792 13.1619 13.1619 k = 0.0000 0.0000 0.2588 ( 1676 PWs) bands (ev): -13.0698 -13.0698 -4.8192 -4.8192 0.0222 0.0222 0.3265 0.3265 0.6855 0.6855 1.0348 1.0348 1.7375 1.7375 2.9520 2.9520 3.4454 3.4454 3.9352 3.9352 9.5604 9.5604 10.4701 10.4701 10.6268 10.6268 13.1395 13.1395 k = 0.0000 0.0000 0.2696 ( 1670 PWs) bands (ev): -13.0670 -13.0670 -4.8503 -4.8503 0.0796 0.0796 0.3154 0.3154 0.6705 0.6705 1.0285 1.0285 1.7369 1.7369 2.9521 2.9521 3.4831 3.4831 3.9749 3.9749 9.5176 9.5176 10.4212 10.4212 10.5801 10.5801 13.1194 13.1194 k = 0.0000 0.0000 0.2804 ( 1670 PWs) bands (ev): -13.0646 -13.0646 -4.8768 -4.8768 0.1293 0.1293 0.3057 0.3057 0.6578 0.6578 1.0231 1.0231 1.7364 1.7364 2.9522 2.9522 3.5155 3.5155 4.0093 4.0093 9.4808 9.4808 10.3788 10.3788 10.5395 10.5395 13.1018 13.1018 k = 0.0000 0.0000 0.2912 ( 1670 PWs) bands (ev): -13.0626 -13.0626 -4.8986 -4.8986 0.1709 0.1709 0.2974 0.2974 0.6473 0.6473 1.0186 1.0186 1.7360 1.7360 2.9523 2.9523 3.5425 3.5425 4.0379 4.0379 9.4502 9.4502 10.3433 10.3433 10.5057 10.5057 13.0871 13.0871 k = 0.0000 0.0000 0.3019 ( 1670 PWs) bands (ev): -13.0610 -13.0610 -4.9156 -4.9156 0.2041 0.2041 0.2904 0.2904 0.6391 0.6391 1.0152 1.0152 1.7357 1.7357 2.9523 2.9523 3.5637 3.5637 4.0606 4.0606 9.4261 9.4261 10.3153 10.3153 10.4790 10.4790 13.0754 13.0754 k = 0.0000 0.0000 0.3127 ( 1670 PWs) bands (ev): -13.0599 -13.0599 -4.9277 -4.9277 0.2289 0.2289 0.2846 0.2846 0.6333 0.6333 1.0127 1.0127 1.7355 1.7355 2.9524 2.9524 3.5790 3.5790 4.0769 4.0769 9.4088 9.4088 10.2950 10.2950 10.4596 10.4596 13.0670 13.0670 k = 0.0000 0.0000 0.3235 ( 1670 PWs) bands (ev): -13.0592 -13.0592 -4.9351 -4.9351 0.2450 0.2450 0.2799 0.2799 0.6297 0.6297 1.0111 1.0111 1.7354 1.7354 2.9524 2.9524 3.5883 3.5883 4.0868 4.0868 9.3983 9.3983 10.2828 10.2828 10.4479 10.4479 13.0619 13.0619 k = 0.0000 0.0000 0.3343 ( 1676 PWs) bands (ev): -13.0589 -13.0589 -4.9375 -4.9375 0.2510 0.2510 0.2778 0.2778 0.6286 0.6286 1.0106 1.0106 1.7354 1.7354 2.9524 2.9524 3.5914 3.5914 4.0901 4.0901 9.3947 9.3947 10.2787 10.2787 10.4440 10.4440 13.0602 13.0602 k = 0.0000 0.0000 0.3343 ( 1676 PWs) bands (ev): -13.0589 -13.0589 -4.9375 -4.9375 0.2510 0.2510 0.2778 0.2778 0.6286 0.6286 1.0106 1.0106 1.7354 1.7354 2.9524 2.9524 3.5914 3.5914 4.0901 4.0901 9.3947 9.3947 10.2787 10.2787 10.4440 10.4440 13.0602 13.0602 k = 0.0093 0.0053 0.3343 ( 1676 PWs) bands (ev): -13.0588 -13.0587 -4.9373 -4.9372 0.2376 0.2581 0.2724 0.2883 0.6288 0.6288 1.0083 1.0148 1.7354 1.7354 2.9526 2.9526 3.5895 3.5925 4.0898 4.0898 9.3946 9.3955 10.2767 10.2780 10.4426 10.4426 13.0606 13.0637 k = 0.0185 0.0107 0.3343 ( 1676 PWs) bands (ev): -13.0582 -13.0582 -4.9363 -4.9362 0.2226 0.2498 0.2811 0.2993 0.6293 0.6294 1.0080 1.0208 1.7356 1.7356 2.9532 2.9532 3.5869 3.5929 4.0887 4.0887 9.3950 9.3970 10.2720 10.2745 10.4386 10.4387 13.0649 13.0710 k = 0.0278 0.0160 0.3343 ( 1674 PWs) bands (ev): -13.0573 -13.0572 -4.9347 -4.9346 0.2066 0.2376 0.2923 0.3102 0.6302 0.6304 1.0097 1.0285 1.7358 1.7358 2.9541 2.9541 3.5835 3.5925 4.0869 4.0870 9.3960 9.3992 10.2646 10.2683 10.4320 10.4324 13.0731 13.0823 k = 0.0370 0.0214 0.3343 ( 1674 PWs) bands (ev): -13.0560 -13.0559 -4.9325 -4.9323 0.1897 0.2241 0.3034 0.3212 0.6315 0.6319 1.0135 1.0379 1.7361 1.7362 2.9555 2.9555 3.5795 3.5914 4.0845 4.0846 9.3973 9.4020 10.2543 10.2591 10.4231 10.4239 13.0851 13.0974 k = 0.0463 0.0267 0.3343 ( 1674 PWs) bands (ev): -13.0543 -13.0542 -4.9296 -4.9294 0.1718 0.2096 0.3138 0.3320 0.6331 0.6339 1.0195 1.0490 1.7365 1.7366 2.9573 2.9574 3.5746 3.5896 4.0813 4.0815 9.3988 9.4054 10.2411 10.2467 10.4123 10.4137 13.1009 13.1162 k = 0.0556 0.0321 0.3343 ( 1674 PWs) bands (ev): -13.0523 -13.0521 -4.9262 -4.9259 0.1531 0.1941 0.3236 0.3427 0.6352 0.6364 1.0277 1.0617 1.7370 1.7372 2.9595 2.9597 3.5691 3.5871 4.0776 4.0779 9.4001 9.4092 10.2250 10.2310 10.4000 10.4022 13.1205 13.1387 k = 0.0648 0.0374 0.3343 ( 1674 PWs) bands (ev): -13.0499 -13.0497 -4.9221 -4.9218 0.1334 0.1775 0.3328 0.3532 0.6378 0.6394 1.0382 1.0759 1.7376 1.7379 2.9623 2.9625 3.5629 3.5838 4.0732 4.0737 9.4009 9.4133 10.2060 10.2118 10.3866 10.3896 13.1437 13.1648 k = 0.0741 0.0428 0.3343 ( 1680 PWs) bands (ev): -13.0472 -13.0469 -4.9175 -4.9171 0.1130 0.1598 0.3413 0.3634 0.6409 0.6429 1.0511 1.0917 1.7383 1.7387 2.9655 2.9658 3.5560 3.5799 4.0683 4.0690 9.4009 9.4173 10.1844 10.1892 10.3724 10.3762 13.1704 13.1944 k = 0.0833 0.0481 0.3343 ( 1682 PWs) bands (ev): -13.0441 -13.0438 -4.9123 -4.9118 0.0917 0.1409 0.3491 0.3731 0.6447 0.6469 1.0664 1.1090 1.7391 1.7398 2.9693 2.9698 3.5484 3.5754 4.0628 4.0638 9.3995 9.4211 10.1607 10.1632 10.3578 10.3623 13.2006 13.2274 k = 0.0926 0.0535 0.3343 ( 1682 PWs) bands (ev): -13.0407 -13.0404 -4.9065 -4.9060 0.0697 0.1209 0.3562 0.3822 0.6493 0.6514 1.0842 1.1280 1.7401 1.7410 2.9737 2.9743 3.5403 3.5702 4.0568 4.0582 9.3961 9.4240 10.1345 10.1356 10.3429 10.3480 13.2342 13.2637 k = 0.1019 0.0588 0.3343 ( 1686 PWs) bands (ev): -13.0370 -13.0367 -4.9002 -4.8997 0.0469 0.0997 0.3625 0.3905 0.6547 0.6563 1.1043 1.1484 1.7412 1.7424 2.9788 2.9796 3.5316 3.5645 4.0504 4.0522 9.3898 9.4256 10.1037 10.1098 10.3277 10.3333 13.2710 13.3030 k = 0.1111 0.0642 0.3343 ( 1686 PWs) bands (ev): -13.0329 -13.0326 -4.8933 -4.8928 0.0234 0.0775 0.3680 0.3978 0.6611 0.6617 1.1267 1.1704 1.7426 1.7443 2.9846 2.9856 3.5223 3.5582 4.0437 4.0459 9.3800 9.4250 10.0717 10.0845 10.3123 10.3182 13.3109 13.3454 k = 0.1204 0.0695 0.3343 ( 1686 PWs) bands (ev): -13.0286 -13.0282 -4.8860 -4.8854 -0.0007 0.0543 0.3727 0.4039 0.6675 0.6683 1.1514 1.1938 1.7443 1.7465 2.9911 2.9924 3.5126 3.5514 4.0366 4.0393 9.3655 9.4213 10.0399 10.0609 10.2966 10.3028 13.3539 13.3907 k = 0.1296 0.0748 0.3343 ( 1686 PWs) bands (ev): -13.0240 -13.0236 -4.8782 -4.8776 -0.0253 0.0301 0.3766 0.4089 0.6737 0.6764 1.1782 1.2187 1.7465 1.7494 2.9984 3.0000 3.5024 3.5442 4.0292 4.0325 9.3454 9.4131 10.0095 10.0399 10.2807 10.2869 13.3996 13.4386 k = 0.1389 0.0802 0.3343 ( 1690 PWs) bands (ev): -13.0191 -13.0187 -4.8700 -4.8693 -0.0506 0.0050 0.3796 0.4126 0.6802 0.6853 1.2069 1.2448 1.7494 1.7531 3.0066 3.0085 3.4918 3.5366 4.0217 4.0256 9.3189 9.3992 9.9822 10.0227 10.2644 10.2707 13.4481 13.4891 k = 0.1481 0.0855 0.3343 ( 1692 PWs) bands (ev): -13.0139 -13.0135 -4.8613 -4.8606 -0.0763 -0.0210 0.3817 0.4151 0.6870 0.6950 1.2373 1.2720 1.7532 1.7579 3.0156 3.0179 3.4809 3.5287 4.0139 4.0185 9.2853 9.3782 9.9596 10.0101 10.2477 10.2539 13.4990 13.5420 k = 0.1574 0.0909 0.3343 ( 1692 PWs) bands (ev): -13.0086 -13.0081 -4.8523 -4.8515 -0.1025 -0.0476 0.3830 0.4163 0.6941 0.7052 1.2688 1.2998 1.7582 1.7642 3.0255 3.0282 3.4697 3.5206 4.0061 4.0115 9.2444 9.3490 9.9428 10.0025 10.2307 10.2368 13.5523 13.5971 k = 0.1667 0.0962 0.3343 ( 1688 PWs) bands (ev): -13.0029 -13.0024 -4.8429 -4.8421 -0.1290 -0.0748 0.3834 0.4164 0.7014 0.7158 1.3009 1.3279 1.7650 1.7724 3.0364 3.0395 3.4584 3.5124 3.9983 4.0044 9.1964 9.3111 9.9327 10.0000 10.2134 10.2193 13.6078 13.6541 k = 0.1759 0.1016 0.3343 ( 1688 PWs) bands (ev): -12.9971 -12.9966 -4.8332 -4.8324 -0.1558 -0.1026 0.3831 0.4154 0.7088 0.7266 1.3330 1.3557 1.7741 1.7832 3.0482 3.0518 3.4470 3.5041 3.9904 3.9974 9.1414 9.2645 9.9292 10.0024 10.1957 10.2013 13.6653 13.7130 k = 0.1852 0.1069 0.3343 ( 1686 PWs) bands (ev): -12.9911 -12.9906 -4.8232 -4.8223 -0.1830 -0.1309 0.3821 0.4135 0.7163 0.7375 1.3642 1.3824 1.7863 1.7974 3.0609 3.0650 3.4356 3.4959 3.9826 3.9904 9.0801 9.2099 9.9320 10.0094 10.1778 10.1829 13.7245 13.7734 k = 0.1944 0.1123 0.3343 ( 1686 PWs) bands (ev): -12.9850 -12.9844 -4.8129 -4.8120 -0.2103 -0.1595 0.3804 0.4107 0.7239 0.7483 1.3936 1.4072 1.8024 1.8155 3.0746 3.0792 3.4243 3.4880 3.9749 3.9837 9.0129 9.1480 9.9403 10.0204 10.1598 10.1643 13.7852 13.8351 k = 0.2037 0.1176 0.3343 ( 1690 PWs) bands (ev): -12.9786 -12.9781 -4.8025 -4.8015 -0.2377 -0.1884 0.3780 0.4073 0.7315 0.7589 1.4200 1.4294 1.8232 1.8385 3.0893 3.0944 3.4133 3.4804 3.9674 3.9771 8.9406 9.0797 9.9531 10.0351 10.1418 10.1455 13.8472 13.8979 k = 0.2130 0.1230 0.3343 ( 1692 PWs) bands (ev): -12.9722 -12.9717 -4.7918 -4.7908 -0.2653 -0.2175 0.3752 0.4031 0.7391 0.7693 1.4428 1.4482 1.8495 1.8668 3.1048 3.1104 3.4027 3.4735 3.9601 3.9708 8.8636 9.0060 9.9695 10.0526 10.1243 10.1267 13.9102 13.9615 k = 0.2222 0.1283 0.3343 ( 1688 PWs) bands (ev): -12.9657 -12.9651 -4.7810 -4.7800 -0.2928 -0.2467 0.3718 0.3985 0.7466 0.7793 1.4613 1.4634 1.8815 1.9006 3.1212 3.1273 3.3927 3.4674 3.9530 3.9647 8.7825 8.9275 9.9880 10.0713 10.1080 10.1095 13.9738 14.0256 k = 0.2315 0.1336 0.3343 ( 1684 PWs) bands (ev): -12.9590 -12.9585 -4.7700 -4.7690 -0.3203 -0.2759 0.3680 0.3934 0.7541 0.7888 1.4749 1.4754 1.9193 1.9397 3.1384 3.1448 3.3835 3.4624 3.9462 3.9590 8.6977 8.8449 10.0061 10.0777 10.0952 10.1071 14.0379 14.0899 k = 0.2407 0.1390 0.3343 ( 1684 PWs) bands (ev): -12.9523 -12.9518 -4.7590 -4.7580 -0.3477 -0.3050 0.3638 0.3879 0.7614 0.7979 1.4830 1.4854 1.9622 1.9838 3.1563 3.1629 3.3754 3.4590 3.9398 3.9537 8.6096 8.7585 10.0175 10.0622 10.0919 10.1289 14.1019 14.1540 k = 0.2500 0.1443 0.3343 ( 1682 PWs) bands (ev): -12.9456 -12.9450 -4.7480 -4.7469 -0.3748 -0.3340 0.3593 0.3821 0.7687 0.8066 1.4881 1.4919 2.0095 2.0321 3.1746 3.1813 3.3688 3.4575 3.9336 3.9488 8.5184 8.6688 10.0151 10.0430 10.1049 10.1566 14.1656 14.2176 k = 0.2593 0.1497 0.3343 ( 1686 PWs) bands (ev): -12.9389 -12.9383 -4.7369 -4.7358 -0.4018 -0.3628 0.3545 0.3761 0.7758 0.8147 1.4906 1.4953 2.0601 2.0839 3.1930 3.1997 3.3643 3.4584 3.9279 3.9443 8.4244 8.5761 10.0027 10.0231 10.1303 10.1870 14.2285 14.2803 k = 0.2685 0.1550 0.3343 ( 1690 PWs) bands (ev): -12.9321 -12.9316 -4.7259 -4.7248 -0.4284 -0.3912 0.3495 0.3698 0.7827 0.8224 1.4909 1.4962 2.1133 2.1384 3.2110 3.2178 3.3627 3.4627 3.9226 3.9404 8.3279 8.4808 9.9861 10.0030 10.1620 10.2197 14.2901 14.3414 k = 0.2778 0.1604 0.3343 ( 1686 PWs) bands (ev): -12.9254 -12.9249 -4.7150 -4.7139 -0.4545 -0.4192 0.3443 0.3635 0.7895 0.8296 1.4896 1.4952 2.1681 2.1947 3.2277 3.2349 3.3651 3.4710 3.9179 3.9371 8.2292 8.3830 9.9680 9.9829 10.1977 10.2546 14.3498 14.4007 k = 0.2870 0.1657 0.3343 ( 1690 PWs) bands (ev): -12.9188 -12.9182 -4.7041 -4.7030 -0.4803 -0.4468 0.3390 0.3570 0.7961 0.8363 1.4869 1.4926 2.2235 2.2519 3.2423 3.2507 3.3728 3.4842 3.9135 3.9344 8.1283 8.2830 9.9493 9.9629 10.2362 10.2914 14.4069 14.4572 k = 0.2963 0.1711 0.3343 ( 1682 PWs) bands (ev): -12.9122 -12.9116 -4.6934 -4.6923 -0.5054 -0.4738 0.3336 0.3506 0.8026 0.8426 1.4831 1.4889 2.2788 2.3092 3.2541 3.2649 3.3870 3.5030 3.9098 3.9324 8.0256 8.1809 9.9304 9.9430 10.2774 10.3303 14.4602 14.5099 k = 0.3056 0.1764 0.3343 ( 1682 PWs) bands (ev): -12.9057 -12.9052 -4.6829 -4.6818 -0.5300 -0.5002 0.3282 0.3441 0.8088 0.8485 1.4784 1.4842 2.3330 2.3657 3.2631 3.2773 3.4079 3.5279 3.9067 3.9312 7.9211 8.0769 9.9114 9.9233 10.3209 10.3712 14.5073 14.5556 k = 0.3148 0.1818 0.3343 ( 1690 PWs) bands (ev): -12.8994 -12.8988 -4.6726 -4.6715 -0.5540 -0.5259 0.3228 0.3376 0.8148 0.8538 1.4731 1.4788 2.3853 2.4204 3.2701 3.2882 3.4353 3.5592 3.9042 3.9309 7.8150 7.9711 9.8926 9.9038 10.3666 10.4140 14.5393 14.5762 k = 0.3241 0.1871 0.3343 ( 1700 PWs) bands (ev): -12.8932 -12.8927 -4.6625 -4.6614 -0.5772 -0.5509 0.3174 0.3313 0.8207 0.8588 1.4673 1.4728 2.4350 2.4724 3.2764 3.2978 3.4685 3.5967 3.9025 3.9317 7.7075 7.8637 9.8740 9.8847 10.4147 10.4589 14.4837 14.5146 k = 0.3333 0.1925 0.3343 ( 1704 PWs) bands (ev): -12.8871 -12.8866 -4.6528 -4.6517 -0.5996 -0.5750 0.3121 0.3251 0.8263 0.8633 1.4612 1.4665 2.4815 2.5209 3.2826 3.3066 3.5069 3.6404 3.9017 3.9339 7.5987 7.7550 9.8559 9.8661 10.4650 10.5059 14.3201 14.3881 k = 0.3426 0.1978 0.3343 ( 1692 PWs) bands (ev): -12.8812 -12.8808 -4.6433 -4.6422 -0.6211 -0.5982 0.3070 0.3190 0.8318 0.8676 1.4549 1.4600 2.5243 2.5652 3.2894 3.3149 3.5502 3.6897 3.9022 3.9377 7.4890 7.6449 9.8382 9.8479 10.5176 10.5550 14.1495 14.2261 k = 0.3519 0.2031 0.3343 ( 1684 PWs) bands (ev): -12.8756 -12.8751 -4.6342 -4.6332 -0.6417 -0.6204 0.3020 0.3131 0.8370 0.8714 1.4485 1.4533 2.5629 2.6047 3.2968 3.3230 3.5977 3.7435 3.9049 3.9440 7.3783 7.5337 9.8212 9.8304 10.5725 10.6063 13.9802 14.0591 k = 0.3611 0.2085 0.3343 ( 1688 PWs) bands (ev): -12.8702 -12.8697 -4.6255 -4.6245 -0.6614 -0.6416 0.2971 0.3074 0.8420 0.8749 1.4421 1.4467 2.5973 2.6391 3.3050 3.3311 3.6482 3.7988 3.9123 3.9536 7.2669 7.4216 9.8047 9.8134 10.6298 10.6599 13.8139 13.8929 k = 0.3704 0.2138 0.3343 ( 1688 PWs) bands (ev): -12.8650 -12.8646 -4.6171 -4.6162 -0.6800 -0.6618 0.2925 0.3019 0.8468 0.8779 1.4357 1.4401 2.6274 2.6685 3.3137 3.3391 3.6997 3.8459 3.9340 3.9686 7.1552 7.3087 9.7889 9.7971 10.6896 10.7158 13.6513 13.7295 k = 0.3796 0.2192 0.3343 ( 1688 PWs) bands (ev): -12.8601 -12.8597 -4.6093 -4.6084 -0.6976 -0.6809 0.2880 0.2967 0.8514 0.8807 1.4296 1.4336 2.6534 2.6930 3.3229 3.3469 3.7488 3.8709 3.9832 3.9919 7.0432 7.1954 9.7738 9.7816 10.7519 10.7741 13.4927 13.5694 k = 0.3889 0.2245 0.3343 ( 1688 PWs) bands (ev): -12.8554 -12.8551 -4.6019 -4.6010 -0.7140 -0.6987 0.2839 0.2918 0.8557 0.8831 1.4236 1.4274 2.6756 2.7131 3.3322 3.3547 3.7910 3.8809 4.0275 4.0522 6.9315 7.0818 9.7596 9.7669 10.8167 10.8349 13.3383 13.4131 k = 0.3981 0.2299 0.3343 ( 1692 PWs) bands (ev): -12.8511 -12.8508 -4.5950 -4.5941 -0.7293 -0.7154 0.2800 0.2871 0.8598 0.8852 1.4179 1.4214 2.6943 2.7292 3.3415 3.3621 3.8232 3.8860 4.0777 4.1300 6.8203 6.9683 9.7464 9.7531 10.8842 10.8983 13.1882 13.2606 k = 0.4074 0.2352 0.3343 ( 1688 PWs) bands (ev): -12.8471 -12.8468 -4.5885 -4.5878 -0.7433 -0.7308 0.2764 0.2828 0.8637 0.8870 1.4126 1.4158 2.7100 2.7420 3.3504 3.3691 3.8458 3.8896 4.1413 4.2126 6.7102 6.8553 9.7340 9.7402 10.9545 10.9644 13.0426 13.1124 k = 0.4167 0.2406 0.3343 ( 1692 PWs) bands (ev): -12.8434 -12.8432 -4.5827 -4.5820 -0.7561 -0.7450 0.2731 0.2788 0.8673 0.8885 1.4077 1.4105 2.7231 2.7519 3.3589 3.3756 3.8615 3.8926 4.2148 4.2979 6.6018 6.7433 9.7227 9.7284 11.0275 11.0331 12.9014 12.9683 k = 0.4259 0.2459 0.3343 ( 1692 PWs) bands (ev): -12.8401 -12.8399 -4.5774 -4.5767 -0.7675 -0.7578 0.2701 0.2752 0.8707 0.8896 1.4031 1.4057 2.7338 2.7594 3.3668 3.3815 3.8726 3.8952 4.2946 4.3844 6.4960 6.6329 9.7125 9.7175 11.1034 11.1047 12.7646 12.8284 k = 0.4352 0.2513 0.3343 ( 1696 PWs) bands (ev): -12.8372 -12.8369 -4.5726 -4.5721 -0.7777 -0.7692 0.2675 0.2719 0.8738 0.8905 1.3991 1.4013 2.7427 2.7650 3.3740 3.3867 3.8809 3.8975 4.3779 4.4705 6.3939 6.5249 9.7033 9.7078 11.1792 11.1820 12.6325 12.6930 k = 0.4444 0.2566 0.3343 ( 1696 PWs) bands (ev): -12.8345 -12.8343 -4.5685 -4.5680 -0.7864 -0.7792 0.2653 0.2690 0.8767 0.8911 1.3955 1.3975 2.7500 2.7690 3.3804 3.3913 3.8874 3.8997 4.4622 4.5544 6.2970 6.4204 9.6954 9.6992 11.2565 11.2636 12.5052 12.5620 k = 0.4537 0.2619 0.3343 ( 1700 PWs) bands (ev): -12.8323 -12.8322 -4.5650 -4.5645 -0.7938 -0.7878 0.2634 0.2665 0.8793 0.8914 1.3925 1.3941 2.7560 2.7717 3.3860 3.3950 3.8924 3.9015 4.5452 4.6336 6.2075 6.3209 9.6886 9.6919 11.3365 11.3478 12.3826 12.4356 k = 0.4630 0.2673 0.3343 ( 1696 PWs) bands (ev): -12.8305 -12.8304 -4.5620 -4.5617 -0.7998 -0.7950 0.2619 0.2644 0.8817 0.8914 1.3900 1.3913 2.7609 2.7733 3.3908 3.3979 3.8964 3.9030 4.6244 4.7050 6.1284 6.2285 9.6831 9.6857 11.4191 11.4344 12.2655 12.3143 k = 0.4722 0.2726 0.3343 ( 1700 PWs) bands (ev): -12.8291 -12.8290 -4.5597 -4.5595 -0.8043 -0.8008 0.2608 0.2626 0.8838 0.8911 1.3881 1.3891 2.7648 2.7741 3.3947 3.4000 3.8995 3.9041 4.6966 4.7647 6.0634 6.1458 9.6789 9.6809 11.5036 11.5225 12.1544 12.1985 k = 0.4815 0.2780 0.3343 ( 1700 PWs) bands (ev): -12.8280 -12.8280 -4.5581 -4.5579 -0.8074 -0.8050 0.2601 0.2613 0.8857 0.8906 1.3868 1.3874 2.7679 2.7741 3.3977 3.4013 3.9019 3.9048 4.7577 4.8079 6.0171 6.0767 9.6759 9.6773 11.5883 11.6095 12.0523 12.0904 k = 0.4907 0.2833 0.3343 ( 1700 PWs) bands (ev): -12.8274 -12.8274 -4.5571 -4.5570 -0.8090 -0.8078 0.2598 0.2604 0.8873 0.8898 1.3861 1.3864 2.7704 2.7735 3.3999 3.4017 3.9035 3.9049 4.8032 4.8300 5.9940 6.0255 9.6743 9.6750 11.6670 11.6857 11.9687 11.9959 k = 0.5000 0.2887 0.3343 ( 1688 PWs) bands (ev): -12.8272 -12.8272 -4.5567 -4.5567 -0.8091 -0.8091 0.2599 0.2599 0.8887 0.8887 1.3859 1.3859 2.7723 2.7723 3.4012 3.4012 3.9045 3.9045 4.8284 4.8284 5.9969 5.9969 9.6740 9.6740 11.7146 11.7146 11.9402 11.9402 k = 0.5000 0.2887 0.3343 ( 1688 PWs) bands (ev): -12.8272 -12.8272 -4.5567 -4.5567 -0.8091 -0.8091 0.2599 0.2599 0.8887 0.8887 1.3859 1.3859 2.7723 2.7723 3.4012 3.4012 3.9045 3.9045 4.8284 4.8284 5.9969 5.9969 9.6740 9.6740 11.7146 11.7146 11.9402 11.9402 k = 0.4946 0.2980 0.3343 ( 1696 PWs) bands (ev): -12.8271 -12.8271 -4.5566 -4.5566 -0.8087 -0.8086 0.2577 0.2600 0.8877 0.8902 1.3859 1.3877 2.7712 2.7734 3.3981 3.4022 3.9012 3.9062 4.8267 4.8294 5.9991 6.0005 9.6687 9.6731 11.7146 11.7162 11.9411 11.9421 k = 0.4892 0.3073 0.3343 ( 1696 PWs) bands (ev): -12.8269 -12.8269 -4.5563 -4.5563 -0.8073 -0.8071 0.2533 0.2580 0.8872 0.8923 1.3876 1.3913 2.7704 2.7747 3.3928 3.4009 3.8964 3.9062 4.8244 4.8296 6.0071 6.0099 9.6573 9.6662 11.7162 11.7194 11.9447 11.9468 k = 0.4839 0.3166 0.3343 ( 1700 PWs) bands (ev): -12.8266 -12.8266 -4.5558 -4.5557 -0.8049 -0.8046 0.2470 0.2539 0.8872 0.8947 1.3911 1.3966 2.7696 2.7761 3.3853 3.3975 3.8900 3.9045 4.8215 4.8291 6.0208 6.0250 9.6400 9.6532 11.7194 11.7240 11.9512 11.9543 k = 0.4785 0.3259 0.3343 ( 1692 PWs) bands (ev): -12.8261 -12.8261 -4.5550 -4.5550 -0.8015 -0.8012 0.2387 0.2477 0.8878 0.8976 1.3963 1.4036 2.7689 2.7776 3.3758 3.3921 3.8823 3.9013 4.8181 4.8279 6.0400 6.0456 9.6168 9.6343 11.7242 11.7302 11.9605 11.9647 k = 0.4731 0.3352 0.3343 ( 1692 PWs) bands (ev): -12.8256 -12.8255 -4.5541 -4.5540 -0.7972 -0.7968 0.2285 0.2394 0.8889 0.9009 1.4033 1.4122 2.7684 2.7793 3.3643 3.3846 3.8734 3.8967 4.8142 4.8259 6.0644 6.0714 9.5878 9.6094 11.7306 11.7378 11.9726 11.9778 k = 0.4677 0.3445 0.3343 ( 1692 PWs) bands (ev): -12.8249 -12.8248 -4.5530 -4.5529 -0.7919 -0.7914 0.2165 0.2291 0.8904 0.9046 1.4119 1.4224 2.7680 2.7811 3.3509 3.3753 3.8635 3.8906 4.8101 4.8234 6.0939 6.1023 9.5533 9.5789 11.7385 11.7468 11.9875 11.9937 k = 0.4624 0.3539 0.3343 ( 1692 PWs) bands (ev): -12.8241 -12.8240 -4.5517 -4.5516 -0.7857 -0.7851 0.2027 0.2167 0.8925 0.9085 1.4221 1.4341 2.7677 2.7831 3.3358 3.3643 3.8526 3.8834 4.8056 4.8202 6.1280 6.1379 9.5135 9.5429 11.7480 11.7572 12.0051 12.0124 k = 0.4570 0.3632 0.3343 ( 1692 PWs) bands (ev): -12.8232 -12.8231 -4.5502 -4.5501 -0.7785 -0.7779 0.1873 0.2025 0.8949 0.9126 1.4338 1.4473 2.7675 2.7853 3.3191 3.3516 3.8410 3.8751 4.8010 4.8165 6.1666 6.1779 9.4685 9.5015 11.7589 11.7689 12.0256 12.0339 k = 0.4516 0.3725 0.3343 ( 1692 PWs) bands (ev): -12.8221 -12.8220 -4.5486 -4.5485 -0.7704 -0.7697 0.1703 0.1865 0.8978 0.9169 1.4470 1.4618 2.7676 2.7877 3.3011 3.3376 3.8289 3.8659 4.7963 4.8124 6.2093 6.2219 9.4186 9.4552 11.7714 11.7819 12.0488 12.0582 k = 0.4462 0.3818 0.3343 ( 1684 PWs) bands (ev): -12.8210 -12.8209 -4.5467 -4.5467 -0.7614 -0.7606 0.1519 0.1688 0.9009 0.9212 1.4614 1.4776 2.7678 2.7903 3.2819 3.3223 3.8163 3.8560 4.7916 4.8079 6.2557 6.2698 9.3642 9.4040 11.7853 11.7961 12.0748 12.0854 k = 0.4409 0.3911 0.3343 ( 1680 PWs) bands (ev): -12.8198 -12.8197 -4.5448 -4.5447 -0.7515 -0.7507 0.1323 0.1496 0.9044 0.9256 1.4771 1.4945 2.7682 2.7931 3.2618 3.3061 3.8035 3.8456 4.7868 4.8032 6.3056 6.3210 9.3055 9.3482 11.8006 11.8115 12.1036 12.1152 k = 0.4355 0.4004 0.3343 ( 1680 PWs) bands (ev): -12.8185 -12.8184 -4.5428 -4.5427 -0.7408 -0.7399 0.1113 0.1289 0.9080 0.9300 1.4937 1.5125 2.7688 2.7962 3.2410 3.2890 3.7905 3.8348 4.7820 4.7981 6.3587 6.3753 9.2427 9.2882 11.8172 11.8280 12.1350 12.1477 k = 0.4301 0.4097 0.3343 ( 1680 PWs) bands (ev): -12.8172 -12.8171 -4.5407 -4.5405 -0.7293 -0.7282 0.0893 0.1069 0.9119 0.9344 1.5113 1.5312 2.7698 2.7996 3.2198 3.2713 3.7775 3.8238 4.7774 4.7930 6.4147 6.4325 9.1763 9.2243 11.8351 11.8456 12.1692 12.1830 k = 0.4247 0.4190 0.3343 ( 1684 PWs) bands (ev): -12.8158 -12.8157 -4.5384 -4.5383 -0.7169 -0.7158 0.0662 0.0836 0.9158 0.9385 1.5294 1.5506 2.7710 2.8033 3.1983 3.2531 3.7645 3.8126 4.7728 4.7877 6.4733 6.4922 9.1064 9.1567 11.8544 11.8643 12.2061 12.2209 k = 0.4194 0.4284 0.3343 ( 1688 PWs) bands (ev): -12.8144 -12.8143 -4.5362 -4.5360 -0.7038 -0.7026 0.0423 0.0594 0.9198 0.9425 1.5481 1.5705 2.7727 2.8074 3.1768 3.2348 3.7517 3.8014 4.7684 4.7824 6.5343 6.5543 9.0334 9.0857 11.8748 11.8841 12.2457 12.2615 k = 0.4140 0.4377 0.3343 ( 1688 PWs) bands (ev): -12.8130 -12.8128 -4.5339 -4.5337 -0.6899 -0.6886 0.0177 0.0342 0.9239 0.9463 1.5669 1.5907 2.7748 2.8118 3.1555 3.2164 3.7391 3.7904 4.7642 4.7772 6.5974 6.6184 8.9577 9.0116 11.8965 11.9049 12.2879 12.3048 k = 0.4086 0.4470 0.3343 ( 1688 PWs) bands (ev): -12.8115 -12.8114 -4.5315 -4.5314 -0.6753 -0.6739 -0.0075 0.0084 0.9279 0.9499 1.5858 1.6108 2.7774 2.8168 3.1346 3.1982 3.7268 3.7796 4.7603 4.7721 6.6625 6.6843 8.8795 8.9348 11.9194 11.9267 12.3328 12.3506 k = 0.4032 0.4563 0.3343 ( 1686 PWs) bands (ev): -12.8100 -12.8099 -4.5292 -4.5290 -0.6600 -0.6585 -0.0332 -0.0180 0.9319 0.9532 1.6044 1.6307 2.7806 2.8223 3.1143 3.1802 3.7150 3.7691 4.7566 4.7671 6.7293 6.7519 8.7992 8.8556 11.9433 11.9495 12.3803 12.3990 k = 0.3978 0.4656 0.3343 ( 1682 PWs) bands (ev): -12.8086 -12.8085 -4.5269 -4.5267 -0.6442 -0.6426 -0.0591 -0.0448 0.9358 0.9563 1.6225 1.6501 2.7845 2.8283 3.0948 3.1626 3.7037 3.7590 4.7532 4.7624 6.7976 6.8209 8.7170 8.7743 11.9683 11.9731 12.4303 12.4499 k = 0.3925 0.4749 0.3343 ( 1682 PWs) bands (ev): -12.8072 -12.8070 -4.5246 -4.5245 -0.6277 -0.6261 -0.0853 -0.0719 0.9395 0.9590 1.6398 1.6688 2.7891 2.8349 3.0762 3.1455 3.6929 3.7495 4.7502 4.7580 6.8672 6.8911 8.6334 8.6911 11.9943 11.9977 12.4828 12.5033 k = 0.3871 0.4842 0.3343 ( 1674 PWs) bands (ev): -12.8058 -12.8057 -4.5224 -4.5223 -0.6108 -0.6090 -0.1114 -0.0990 0.9432 0.9614 1.6562 1.6864 2.7946 2.8422 3.0586 3.1290 3.6828 3.7405 4.7476 4.7540 6.9380 6.9623 8.5487 8.6065 12.0212 12.0230 12.5378 12.5590 k = 0.3817 0.4935 0.3343 ( 1674 PWs) bands (ev): -12.8045 -12.8044 -4.5203 -4.5202 -0.5935 -0.5917 -0.1374 -0.1260 0.9466 0.9635 1.6714 1.7028 2.8008 2.8499 3.0423 3.1131 3.6734 3.7322 4.7454 4.7504 7.0097 7.0344 8.4632 8.5209 12.0488 12.0491 12.5951 12.6169 k = 0.3763 0.5029 0.3343 ( 1676 PWs) bands (ev): -12.8032 -12.8031 -4.5184 -4.5182 -0.5759 -0.5740 -0.1630 -0.1527 0.9498 0.9652 1.6851 1.7178 2.8079 2.8581 3.0272 3.0978 3.6647 3.7246 4.7436 4.7473 7.0822 7.1070 8.3773 8.4345 12.0757 12.0769 12.6545 12.6768 k = 0.3710 0.5122 0.3343 ( 1676 PWs) bands (ev): -12.8021 -12.8020 -4.5165 -4.5164 -0.5582 -0.5562 -0.1880 -0.1787 0.9528 0.9665 1.6974 1.7311 2.8157 2.8665 3.0138 3.0832 3.6569 3.7178 4.7423 4.7448 7.1552 7.1800 8.2916 8.3480 12.1026 12.1053 12.7160 12.7386 k = 0.3656 0.5215 0.3343 ( 1672 PWs) bands (ev): -12.8010 -12.8010 -4.5148 -4.5147 -0.5405 -0.5385 -0.2121 -0.2039 0.9556 0.9676 1.7080 1.7426 2.8243 2.8747 3.0022 3.0693 3.6501 3.7118 4.7415 4.7428 7.2285 7.2529 8.2065 8.2619 12.1297 12.1337 12.7791 12.8017 k = 0.3602 0.5308 0.3343 ( 1668 PWs) bands (ev): -12.8001 -12.8000 -4.5134 -4.5133 -0.5232 -0.5213 -0.2350 -0.2277 0.9581 0.9683 1.7168 1.7523 2.8334 2.8820 2.9930 3.0560 3.6442 3.7068 4.7410 4.7414 7.3018 7.3254 8.1227 8.1769 12.1563 12.1614 12.8434 12.8656 k = 0.3548 0.5401 0.3343 ( 1668 PWs) bands (ev): -12.7993 -12.7993 -4.5121 -4.5120 -0.5068 -0.5049 -0.2560 -0.2497 0.9604 0.9687 1.7240 1.7600 2.8429 2.8875 2.9869 3.0434 3.6393 3.7026 4.7405 4.7409 7.3744 7.3967 8.0410 8.0940 12.1818 12.1876 12.9080 12.9292 k = 0.3495 0.5494 0.3343 ( 1664 PWs) bands (ev): -12.7987 -12.7986 -4.5111 -4.5110 -0.4918 -0.4901 -0.2745 -0.2690 0.9625 0.9688 1.7294 1.7659 2.8526 2.8903 2.9846 3.0314 3.6355 3.6994 4.7402 4.7411 7.4454 7.4652 7.9630 8.0152 12.2054 12.2113 12.9711 12.9902 k = 0.3441 0.5587 0.3343 ( 1654 PWs) bands (ev): -12.7982 -12.7981 -4.5103 -4.5102 -0.4794 -0.4780 -0.2894 -0.2845 0.9643 0.9685 1.7331 1.7700 2.8622 2.8896 2.9865 3.0201 3.6329 3.6971 4.7403 4.7414 7.5123 7.5277 7.8914 7.9440 12.2257 12.2308 13.0290 13.0441 k = 0.3387 0.5680 0.3343 ( 1642 PWs) bands (ev): -12.7978 -12.7978 -4.5098 -4.5098 -0.4709 -0.4700 -0.2991 -0.2946 0.9658 0.9679 1.7352 1.7724 2.8713 2.8858 2.9921 3.0097 3.6313 3.6958 4.7408 4.7415 7.5681 7.5762 7.8335 7.8888 12.2407 12.2439 13.0736 13.0822 k = 0.3333 0.5774 0.3343 ( 1638 PWs) bands (ev): -12.7977 -12.7977 -4.5096 -4.5096 -0.4676 -0.4676 -0.3026 -0.2982 0.9670 0.9670 1.7359 1.7731 2.8794 2.8794 3.0001 3.0001 3.6307 3.6954 4.7413 4.7413 7.5943 7.5943 7.8084 7.8665 12.2476 12.2476 13.0930 13.0930 k = 0.3333 0.5774 0.3343 ( 1638 PWs) bands (ev): -12.7977 -12.7977 -4.5096 -4.5096 -0.4676 -0.4676 -0.3026 -0.2982 0.9670 0.9670 1.7359 1.7731 2.8794 2.8794 3.0001 3.0001 3.6307 3.6954 4.7413 4.7413 7.5943 7.5943 7.8084 7.8665 12.2476 12.2476 13.0930 13.0930 k = 0.3280 0.5680 0.3343 ( 1642 PWs) bands (ev): -12.7979 -12.7978 -4.5098 -4.5098 -0.4709 -0.4699 -0.2992 -0.2948 0.9658 0.9679 1.7353 1.7724 2.8712 2.8858 2.9919 3.0096 3.6312 3.6958 4.7404 4.7417 7.5717 7.5744 7.8331 7.8877 12.2389 12.2434 13.0775 13.0860 k = 0.3226 0.5587 0.3343 ( 1658 PWs) bands (ev): -12.7982 -12.7982 -4.5104 -4.5103 -0.4790 -0.4770 -0.2898 -0.2852 0.9642 0.9686 1.7335 1.7704 2.8618 2.8898 2.9855 3.0197 3.6327 3.6970 4.7384 4.7416 7.5236 7.5281 7.8884 7.9380 12.2150 12.2248 13.0532 13.0704 k = 0.3172 0.5494 0.3343 ( 1666 PWs) bands (ev): -12.7988 -12.7987 -4.5113 -4.5112 -0.4904 -0.4872 -0.2759 -0.2711 0.9623 0.9689 1.7307 1.7674 2.8515 2.8908 2.9814 3.0299 3.6352 3.6990 4.7348 4.7406 7.4668 7.4755 7.9551 8.0011 12.1749 12.1899 13.0365 13.0627 k = 0.3118 0.5401 0.3343 ( 1674 PWs) bands (ev): -12.7996 -12.7995 -4.5125 -4.5124 -0.5034 -0.4992 -0.2590 -0.2539 0.9602 0.9689 1.7270 1.7634 2.8403 2.8880 2.9800 3.0397 3.6385 3.7017 4.7292 4.7382 7.4092 7.4241 8.0260 8.0697 12.1199 12.1390 13.0346 13.0696 k = 0.3065 0.5308 0.3343 ( 1670 PWs) bands (ev): -12.8006 -12.8005 -4.5142 -4.5140 -0.5170 -0.5117 -0.2399 -0.2346 0.9578 0.9687 1.7227 1.7586 2.8284 2.8817 2.9810 3.0489 3.6426 3.7050 4.7210 4.7340 7.3547 7.3771 8.0987 8.1408 12.0529 12.0744 13.0489 13.0916 k = 0.3011 0.5215 0.3343 ( 1670 PWs) bands (ev): -12.8019 -12.8018 -4.5163 -4.5160 -0.5305 -0.5242 -0.2196 -0.2140 0.9551 0.9682 1.7178 1.7533 2.8157 2.8723 2.9839 3.0574 3.6473 3.7088 4.7097 4.7272 7.3050 7.3360 8.1721 8.2130 11.9772 11.9996 13.0776 13.1270 k = 0.2957 0.5122 0.3343 ( 1670 PWs) bands (ev): -12.8035 -12.8033 -4.5187 -4.5185 -0.5435 -0.5362 -0.1983 -0.1925 0.9521 0.9674 1.7125 1.7475 2.8021 2.8603 2.9878 3.0652 3.6526 3.7131 4.6947 4.7174 7.2617 7.3020 8.2457 8.2856 11.8960 11.9179 13.1185 13.1735 k = 0.2903 0.5029 0.3343 ( 1674 PWs) bands (ev): -12.8053 -12.8051 -4.5216 -4.5213 -0.5556 -0.5473 -0.1764 -0.1703 0.9488 0.9664 1.7069 1.7414 2.7876 2.8462 2.9924 3.0722 3.6583 3.7177 4.6757 4.7039 7.2256 7.2758 8.3191 8.3582 11.8117 11.8321 13.1695 13.2294 k = 0.2849 0.4935 0.3343 ( 1674 PWs) bands (ev): -12.8074 -12.8072 -4.5250 -4.5246 -0.5667 -0.5574 -0.1542 -0.1478 0.9453 0.9650 1.7012 1.7351 2.7720 2.8303 2.9973 3.0785 3.6643 3.7227 4.6522 4.6862 7.1975 7.2580 8.3922 8.4306 11.7260 11.7442 13.2290 13.2933 k = 0.2796 0.4842 0.3343 ( 1678 PWs) bands (ev): -12.8098 -12.8096 -4.5288 -4.5284 -0.5766 -0.5662 -0.1317 -0.1250 0.9415 0.9633 1.6955 1.7287 2.7553 2.8126 3.0024 3.0842 3.6706 3.7279 4.6240 4.6640 7.1781 7.2487 8.4648 8.5026 11.6400 11.6557 13.2958 13.3641 k = 0.2742 0.4749 0.3343 ( 1680 PWs) bands (ev): -12.8124 -12.8122 -4.5330 -4.5325 -0.5851 -0.5738 -0.1091 -0.1021 0.9375 0.9613 1.6897 1.7224 2.7374 2.7932 3.0076 3.0893 3.6770 3.7334 4.5911 4.6371 7.1676 7.2482 8.5368 8.5740 11.5549 11.5675 13.3691 13.4412 k = 0.2688 0.4656 0.3343 ( 1682 PWs) bands (ev): -12.8154 -12.8151 -4.5377 -4.5372 -0.5922 -0.5799 -0.0865 -0.0791 0.9332 0.9591 1.6841 1.7162 2.7182 2.7722 3.0129 3.0940 3.6835 3.7390 4.5535 4.6052 7.1661 7.2564 8.6080 8.6446 11.4711 11.4805 13.4485 13.5241 k = 0.2634 0.4563 0.3343 ( 1678 PWs) bands (ev): -12.8186 -12.8183 -4.5428 -4.5422 -0.5979 -0.5845 -0.0640 -0.0562 0.9287 0.9565 1.6786 1.7101 2.6975 2.7495 3.0184 3.0985 3.6900 3.7447 4.5116 4.5686 7.1737 7.2731 8.6785 8.7144 11.3891 11.3950 13.5334 13.6124 k = 0.2581 0.4470 0.3343 ( 1678 PWs) bands (ev): -12.8221 -12.8218 -4.5484 -4.5477 -0.6020 -0.5876 -0.0416 -0.0335 0.9239 0.9537 1.6734 1.7043 2.6754 2.7251 3.0240 3.1027 3.6964 3.7504 4.4655 4.5275 7.1901 7.2979 8.7480 8.7834 11.3091 11.3114 13.6237 13.7058 k = 0.2527 0.4377 0.3343 ( 1678 PWs) bands (ev): -12.8259 -12.8255 -4.5544 -4.5537 -0.6046 -0.5891 -0.0194 -0.0109 0.9189 0.9505 1.6684 1.6987 2.6517 2.6990 3.0298 3.1068 3.7027 3.7562 4.4159 4.4824 7.2148 7.3302 8.8165 8.8513 11.2301 11.2314 13.7192 13.8043 k = 0.2473 0.4284 0.3343 ( 1682 PWs) bands (ev): -12.8299 -12.8296 -4.5608 -4.5601 -0.6057 -0.5891 0.0026 0.0115 0.9137 0.9471 1.6638 1.6935 2.6264 2.6712 3.0358 3.1110 3.7089 3.7620 4.3633 4.4338 7.2474 7.3697 8.8840 8.9182 11.1510 11.1561 13.8197 13.9076 k = 0.2419 0.4190 0.3343 ( 1670 PWs) bands (ev): -12.8342 -12.8338 -4.5677 -4.5669 -0.6051 -0.5874 0.0243 0.0337 0.9083 0.9434 1.6594 1.6886 2.5993 2.6416 3.0421 3.1152 3.7147 3.7676 4.3084 4.3823 7.2873 7.4156 8.9504 8.9839 11.0743 11.0832 13.9252 14.0157 k = 0.2366 0.4097 0.3343 ( 1670 PWs) bands (ev): -12.8388 -12.8384 -4.5750 -4.5742 -0.6030 -0.5842 0.0456 0.0555 0.9026 0.9394 1.6555 1.6840 2.5706 2.6103 3.0487 3.1195 3.7201 3.7731 4.2518 4.3289 7.3337 7.4673 9.0156 9.0485 11.0002 11.0129 14.0355 14.1285 k = 0.2312 0.4004 0.3343 ( 1662 PWs) bands (ev): -12.8436 -12.8432 -4.5827 -4.5818 -0.5992 -0.5793 0.0666 0.0769 0.8967 0.9350 1.6518 1.6798 2.5400 2.5773 3.0557 3.1240 3.7250 3.7781 4.1944 4.2742 7.3862 7.5243 9.0796 9.1118 10.9286 10.9450 14.1506 14.2460 k = 0.2258 0.3911 0.3343 ( 1666 PWs) bands (ev): -12.8487 -12.8482 -4.5908 -4.5899 -0.5940 -0.5729 0.0871 0.0980 0.8906 0.9304 1.6485 1.6759 2.5077 2.5424 3.0629 3.1287 3.7290 3.7824 4.1370 4.2192 7.4439 7.5859 9.1422 9.1738 10.8594 10.8797 14.2704 14.3679 k = 0.2204 0.3818 0.3343 ( 1666 PWs) bands (ev): -12.8540 -12.8535 -4.5993 -4.5983 -0.5872 -0.5649 0.1072 0.1186 0.8843 0.9254 1.6454 1.6723 2.4735 2.5059 3.0705 3.1336 3.7319 3.7856 4.0807 4.1650 7.5062 7.6515 9.2035 9.2344 10.7928 10.8168 14.3949 14.4943 k = 0.2151 0.3725 0.3343 ( 1658 PWs) bands (ev): -12.8595 -12.8590 -4.6081 -4.6071 -0.5788 -0.5553 0.1268 0.1388 0.8778 0.9202 1.6427 1.6690 2.4377 2.4678 3.0784 3.1387 3.7331 3.7868 4.0270 4.1126 7.5727 7.7207 9.2634 9.2937 10.7287 10.7564 14.5239 14.6251 k = 0.2097 0.3632 0.3343 ( 1658 PWs) bands (ev): -12.8652 -12.8647 -4.6173 -4.6163 -0.5690 -0.5443 0.1458 0.1584 0.8711 0.9146 1.6402 1.6659 2.4000 2.4280 3.0865 3.1438 3.7319 3.7841 3.9780 4.0633 7.6427 7.7929 9.3218 9.3514 10.6671 10.6984 14.6574 14.7601 k = 0.2043 0.3539 0.3343 ( 1666 PWs) bands (ev): -12.8711 -12.8706 -4.6268 -4.6258 -0.5578 -0.5318 0.1643 0.1776 0.8642 0.9086 1.6379 1.6630 2.3608 2.3868 3.0948 3.1490 3.7272 3.7745 3.9373 4.0189 7.7156 7.8675 9.3787 9.4077 10.6079 10.6426 14.7951 14.8991 k = 0.1989 0.3445 0.3343 ( 1666 PWs) bands (ev): -12.8772 -12.8767 -4.6366 -4.6356 -0.5452 -0.5178 0.1822 0.1962 0.8572 0.9024 1.6356 1.6602 2.3200 2.3442 3.1032 3.1540 3.7178 3.7543 3.9091 3.9810 7.7910 7.9443 9.4340 9.4624 10.5511 10.5893 14.9367 15.0328 k = 0.1935 0.3352 0.3343 ( 1666 PWs) bands (ev): -12.8835 -12.8830 -4.6467 -4.6457 -0.5312 -0.5025 0.1995 0.2142 0.8499 0.8958 1.6335 1.6574 2.2778 2.3004 3.1117 3.1589 3.7027 3.7232 3.8942 3.9513 7.8685 8.0227 9.4877 9.5156 10.4966 10.5381 14.9573 15.0057 k = 0.1882 0.3259 0.3343 ( 1666 PWs) bands (ev): -12.8899 -12.8893 -4.6571 -4.6560 -0.5160 -0.4858 0.2161 0.2316 0.8425 0.8889 1.6312 1.6545 2.2344 2.2557 3.1200 3.1634 3.6818 3.6851 3.8887 3.9302 7.9476 8.1025 9.5398 9.5671 10.4446 10.4892 14.8747 14.9253 k = 0.1828 0.3166 0.3343 ( 1666 PWs) bands (ev): -12.8964 -12.8959 -4.6677 -4.6666 -0.4995 -0.4678 0.2321 0.2485 0.8350 0.8816 1.6287 1.6513 2.1901 2.2102 3.1280 3.1672 3.6447 3.6562 3.8888 3.9171 8.0280 8.1832 9.5902 9.6170 10.3948 10.4424 14.7923 14.8438 k = 0.1774 0.3073 0.3343 ( 1674 PWs) bands (ev): -12.9031 -12.9025 -4.6784 -4.6773 -0.4818 -0.4487 0.2474 0.2646 0.8272 0.8740 1.6259 1.6477 2.1452 2.1643 3.1354 3.1701 3.6047 3.6281 3.8917 3.9102 8.1094 8.2646 9.6389 9.6653 10.3473 10.3978 14.7101 14.7625 k = 0.1720 0.2980 0.3343 ( 1680 PWs) bands (ev): -12.9098 -12.9093 -4.6894 -4.6883 -0.4631 -0.4284 0.2620 0.2801 0.8194 0.8659 1.6225 1.6434 2.1000 2.1184 3.1419 3.1717 3.5667 3.5997 3.8964 3.9077 8.1913 8.3463 9.6858 9.7119 10.3021 10.3552 14.6285 14.6815 k = 0.1667 0.2887 0.3343 ( 1676 PWs) bands (ev): -12.9166 -12.9160 -4.7005 -4.6994 -0.4432 -0.4070 0.2759 0.2949 0.8114 0.8576 1.6182 1.6382 2.0551 2.0729 3.1473 3.1719 3.5319 3.5728 3.9021 3.9084 8.2734 8.4281 9.7309 9.7569 10.2594 10.3147 14.5476 14.6011 k = 0.1613 0.2794 0.3343 ( 1684 PWs) bands (ev): -12.9235 -12.9229 -4.7116 -4.7106 -0.4225 -0.3847 0.2890 0.3090 0.8033 0.8488 1.6126 1.6314 2.0111 2.0285 3.1509 3.1701 3.5010 3.5486 3.9085 3.9113 8.3555 8.5095 9.7741 9.8001 10.2189 10.2762 14.4675 14.5214 k = 0.1559 0.2701 0.3343 ( 1686 PWs) bands (ev): -12.9304 -12.9298 -4.7229 -4.7218 -0.4008 -0.3614 0.3013 0.3224 0.7951 0.8396 1.6055 1.6227 1.9687 1.9856 3.1524 3.1661 3.4748 3.5280 3.9154 3.9156 8.4372 8.5904 9.8154 9.8417 10.1810 10.2398 14.3884 14.4425 k = 0.1505 0.2607 0.3343 ( 1686 PWs) bands (ev): -12.9373 -12.9367 -4.7342 -4.7331 -0.3783 -0.3373 0.3128 0.3351 0.7869 0.8301 1.5961 1.6112 1.9289 1.9452 3.1513 3.1599 3.4536 3.5116 3.9210 3.9226 8.5182 8.6703 9.8544 9.8817 10.1459 10.2056 14.3104 14.3647 k = 0.1452 0.2514 0.3343 ( 1686 PWs) bands (ev): -12.9442 -12.9436 -4.7455 -4.7445 -0.3551 -0.3125 0.3235 0.3469 0.7785 0.8202 1.5839 1.5963 1.8927 1.9079 3.1473 3.1514 3.4378 3.4994 3.9272 3.9300 8.5982 8.7491 9.8909 9.9199 10.1141 10.1734 14.2336 14.2879 k = 0.1398 0.2421 0.3343 ( 1690 PWs) bands (ev): -12.9510 -12.9505 -4.7568 -4.7557 -0.3312 -0.2871 0.3333 0.3579 0.7701 0.8099 1.5683 1.5771 1.8609 1.8747 3.1403 3.1410 3.4274 3.4913 3.9339 3.9376 8.6769 8.8262 9.9239 9.9565 10.0866 10.1436 14.1582 14.2123 k = 0.1344 0.2328 0.3343 ( 1686 PWs) bands (ev): -12.9578 -12.9573 -4.7680 -4.7670 -0.3068 -0.2611 0.3423 0.3681 0.7616 0.7992 1.5488 1.5534 1.8344 1.8462 3.1291 3.1308 3.4219 3.4868 3.9411 3.9454 8.7539 8.9013 9.9510 9.9914 10.0661 10.1161 14.0844 14.1381 k = 0.1290 0.2235 0.3343 ( 1682 PWs) bands (ev): -12.9645 -12.9640 -4.7791 -4.7781 -0.2819 -0.2347 0.3503 0.3774 0.7531 0.7882 1.5252 1.5255 1.8130 1.8227 3.1161 3.1193 3.4206 3.4855 3.9486 3.9533 8.8288 8.9739 9.9667 10.0248 10.0583 10.0911 14.0121 14.0654 k = 0.1237 0.2142 0.3343 ( 1686 PWs) bands (ev): -12.9712 -12.9706 -4.7901 -4.7891 -0.2566 -0.2079 0.3574 0.3857 0.7446 0.7769 1.4932 1.4987 1.7964 1.8038 3.1025 3.1065 3.4227 3.4867 3.9564 3.9612 8.9011 9.0435 9.9666 10.0564 10.0678 10.0688 13.9416 13.9942 k = 0.1183 0.2049 0.3343 ( 1694 PWs) bands (ev): -12.9777 -12.9772 -4.8009 -4.8000 -0.2311 -0.1810 0.3635 0.3930 0.7362 0.7653 1.4585 1.4691 1.7837 1.7891 3.0887 3.0930 3.4274 3.4898 3.9643 3.9691 8.9703 9.1093 9.9577 10.0494 10.0867 10.0884 13.8729 13.9247 k = 0.1129 0.1956 0.3343 ( 1694 PWs) bands (ev): -12.9841 -12.9836 -4.8115 -4.8106 -0.2053 -0.1539 0.3687 0.3993 0.7278 0.7536 1.4221 1.4377 1.7741 1.7779 3.0751 3.0794 3.4341 3.4945 3.9724 3.9771 9.0360 9.1707 9.9477 10.0334 10.1127 10.1153 13.8062 13.8570 k = 0.1075 0.1862 0.3343 ( 1694 PWs) bands (ev): -12.9904 -12.9899 -4.8219 -4.8210 -0.1794 -0.1269 0.3728 0.4045 0.7196 0.7418 1.3850 1.4053 1.7668 1.7692 3.0620 3.0660 3.4423 3.5004 3.9805 3.9850 9.0974 9.2268 9.9405 10.0211 10.1376 10.1424 13.7417 13.7913 k = 0.1022 0.1769 0.3343 ( 1694 PWs) bands (ev): -12.9964 -12.9959 -4.8320 -4.8312 -0.1535 -0.0999 0.3759 0.4085 0.7115 0.7301 1.3480 1.3727 1.7611 1.7626 3.0494 3.0531 3.4514 3.5070 3.9887 3.9930 9.1541 9.2766 9.9379 10.0129 10.1622 10.1681 13.6793 13.7276 k = 0.0968 0.1676 0.3343 ( 1690 PWs) bands (ev): -13.0023 -13.0018 -4.8419 -4.8411 -0.1276 -0.0731 0.3779 0.4112 0.7036 0.7186 1.3117 1.3404 1.7567 1.7575 3.0377 3.0409 3.4612 3.5142 3.9969 4.0008 9.2052 9.3193 9.9409 10.0092 10.1858 10.1925 13.6193 13.6661 k = 0.0914 0.1583 0.3343 ( 1690 PWs) bands (ev): -13.0080 -13.0075 -4.8514 -4.8506 -0.1018 -0.0467 0.3789 0.4125 0.6959 0.7074 1.2765 1.3091 1.7532 1.7536 3.0268 3.0295 3.4714 3.5217 4.0050 4.0086 9.2503 9.3543 9.9502 10.0104 10.2084 10.2155 13.5617 13.6069 k = 0.0860 0.1490 0.3343 ( 1690 PWs) bands (ev): -13.0134 -13.0130 -4.8605 -4.8598 -0.0762 -0.0207 0.3787 0.4124 0.6884 0.6966 1.2429 1.2788 1.7503 1.7504 3.0167 3.0191 3.4818 3.5293 4.0130 4.0163 9.2890 9.3815 9.9658 10.0167 10.2300 10.2372 13.5066 13.5500 k = 0.0806 0.1397 0.3343 ( 1694 PWs) bands (ev): -13.0187 -13.0182 -4.8693 -4.8686 -0.0510 0.0047 0.3775 0.4109 0.6813 0.6866 1.2111 1.2499 1.7478 1.7479 3.0075 3.0095 3.4921 3.5368 4.0209 4.0238 9.3210 9.4012 9.9871 10.0279 10.2505 10.2577 13.4542 13.4957 k = 0.0753 0.1304 0.3343 ( 1694 PWs) bands (ev): -13.0236 -13.0232 -4.8776 -4.8769 -0.0261 0.0295 0.3752 0.4079 0.6745 0.6773 1.1813 1.2226 1.7457 1.7460 2.9992 3.0008 3.5024 3.5441 4.0286 4.0311 9.3465 9.4143 10.0130 10.0437 10.2701 10.2771 13.4047 13.4440 k = 0.0699 0.1211 0.3343 ( 1690 PWs) bands (ev): -13.0283 -13.0279 -4.8855 -4.8849 -0.0016 0.0535 0.3719 0.4035 0.6681 0.6690 1.1538 1.1968 1.7440 1.7443 2.9917 2.9931 3.5124 3.5512 4.0361 4.0382 9.3660 9.4220 10.0421 10.0634 10.2887 10.2955 13.3580 13.3951 k = 0.0645 0.1117 0.3343 ( 1694 PWs) bands (ev): -13.0327 -13.0323 -4.8929 -4.8923 0.0224 0.0766 0.3676 0.3976 0.6616 0.6622 1.1285 1.1727 1.7425 1.7428 2.9851 2.9861 3.5220 3.5579 4.0432 4.0450 9.3802 9.4255 10.0729 10.0860 10.3064 10.3130 13.3143 13.3490 k = 0.0591 0.1024 0.3343 ( 1698 PWs) bands (ev): -13.0368 -13.0364 -4.8998 -4.8993 0.0458 0.0988 0.3624 0.3906 0.6551 0.6567 1.1057 1.1502 1.7413 1.7415 2.9792 2.9800 3.5312 3.5642 4.0501 4.0515 9.3899 9.4259 10.1040 10.1104 10.3235 10.3296 13.2737 13.3060 k = 0.0538 0.0931 0.3343 ( 1690 PWs) bands (ev): -13.0405 -13.0402 -4.9061 -4.9057 0.0686 0.1200 0.3563 0.3825 0.6496 0.6516 1.0852 1.1293 1.7402 1.7404 2.9740 2.9747 3.5399 3.5700 4.0565 4.0576 9.3961 9.4243 10.1344 10.1356 10.3399 10.3455 13.2364 13.2660 k = 0.0484 0.0838 0.3343 ( 1686 PWs) bands (ev): -13.0440 -13.0437 -4.9120 -4.9116 0.0907 0.1401 0.3493 0.3735 0.6450 0.6471 1.0673 1.1101 1.7393 1.7394 2.9695 2.9700 3.5481 3.5752 4.0625 4.0634 9.3995 9.4213 10.1604 10.1628 10.3558 10.3606 13.2024 13.2293 k = 0.0430 0.0745 0.3343 ( 1678 PWs) bands (ev): -13.0471 -13.0468 -4.9173 -4.9169 0.1121 0.1591 0.3416 0.3638 0.6411 0.6431 1.0518 1.0925 1.7384 1.7386 2.9657 2.9660 3.5557 3.5798 4.0681 4.0687 9.4009 9.4175 10.1839 10.1886 10.3711 10.3751 13.1718 13.1959 k = 0.0376 0.0652 0.3343 ( 1674 PWs) bands (ev): -13.0498 -13.0496 -4.9220 -4.9216 0.1327 0.1769 0.3331 0.3536 0.6379 0.6395 1.0387 1.0765 1.7377 1.7378 2.9624 2.9626 3.5626 3.5837 4.0731 4.0735 9.4009 9.4134 10.2055 10.2112 10.3857 10.3888 13.1447 13.1659 k = 0.0323 0.0559 0.3343 ( 1674 PWs) bands (ev): -13.0522 -13.0520 -4.9261 -4.9258 0.1524 0.1936 0.3239 0.3431 0.6353 0.6365 1.0280 1.0621 1.7371 1.7372 2.9596 2.9597 3.5689 3.5870 4.0775 4.0777 9.4001 9.4093 10.2245 10.2305 10.3994 10.4017 13.1212 13.1396 k = 0.0269 0.0466 0.3343 ( 1676 PWs) bands (ev): -13.0543 -13.0541 -4.9296 -4.9293 0.1713 0.2092 0.3141 0.3323 0.6332 0.6340 1.0197 1.0493 1.7366 1.7366 2.9573 2.9574 3.5745 3.5895 4.0813 4.0814 9.3988 9.4055 10.2408 10.2464 10.4119 10.4134 13.1014 13.1168 k = 0.0215 0.0372 0.3343 ( 1672 PWs) bands (ev): -13.0560 -13.0558 -4.9324 -4.9322 0.1893 0.2238 0.3036 0.3214 0.6315 0.6320 1.0136 1.0382 1.7361 1.7362 2.9555 2.9556 3.5794 3.5914 4.0844 4.0845 9.3974 9.4021 10.2541 10.2589 10.4229 10.4237 13.0854 13.0978 k = 0.0161 0.0279 0.3343 ( 1672 PWs) bands (ev): -13.0573 -13.0572 -4.9347 -4.9345 0.2063 0.2374 0.2925 0.3104 0.6302 0.6304 1.0097 1.0287 1.7358 1.7358 2.9542 2.9542 3.5835 3.5925 4.0869 4.0869 9.3961 9.3993 10.2645 10.2682 10.4319 10.4322 13.0732 13.0825 k = 0.0108 0.0186 0.3343 ( 1676 PWs) bands (ev): -13.0582 -13.0581 -4.9363 -4.9362 0.2224 0.2497 0.2812 0.2994 0.6293 0.6294 1.0080 1.0209 1.7356 1.7356 2.9532 2.9532 3.5869 3.5929 4.0887 4.0887 9.3951 9.3970 10.2719 10.2745 10.4385 10.4386 13.0649 13.0711 k = 0.0054 0.0093 0.3343 ( 1676 PWs) bands (ev): -13.0588 -13.0587 -4.9372 -4.9372 0.2375 0.2581 0.2724 0.2884 0.6288 0.6288 1.0083 1.0148 1.7354 1.7354 2.9526 2.9526 3.5895 3.5925 4.0898 4.0898 9.3946 9.3955 10.2767 10.2779 10.4426 10.4426 13.0606 13.0637 k = 0.0000 0.0000 0.3343 ( 1676 PWs) bands (ev): -13.0589 -13.0589 -4.9375 -4.9375 0.2510 0.2510 0.2778 0.2778 0.6286 0.6286 1.0106 1.0106 1.7354 1.7354 2.9524 2.9524 3.5914 3.5914 4.0901 4.0901 9.3947 9.3947 10.2787 10.2787 10.4440 10.4440 13.0602 13.0602 k = 0.5000 0.2887 0.3343 ( 1688 PWs) bands (ev): -12.8272 -12.8272 -4.5567 -4.5567 -0.8091 -0.8091 0.2599 0.2599 0.8887 0.8887 1.3859 1.3859 2.7723 2.7723 3.4012 3.4012 3.9045 3.9045 4.8284 4.8284 5.9969 5.9969 9.6740 9.6740 11.7146 11.7146 11.9402 11.9402 k = 0.5000 0.2887 0.3235 ( 1698 PWs) bands (ev): -12.8274 -12.8274 -4.5544 -4.5544 -0.8079 -0.8079 0.2610 0.2610 0.8834 0.8834 1.3859 1.3859 2.7685 2.7685 3.3998 3.3998 3.9010 3.9010 4.8287 4.8287 6.0042 6.0042 9.6785 9.6785 11.7186 11.7186 11.9369 11.9369 k = 0.5000 0.2887 0.3127 ( 1700 PWs) bands (ev): -12.8280 -12.8280 -4.5475 -4.5475 -0.8040 -0.8040 0.2645 0.2645 0.8676 0.8676 1.3860 1.3860 2.7572 2.7572 3.3955 3.3955 3.8905 3.8905 4.8297 4.8297 6.0257 6.0257 9.6921 9.6921 11.7304 11.7304 11.9271 11.9271 k = 0.5000 0.2887 0.3019 ( 1696 PWs) bands (ev): -12.8290 -12.8290 -4.5360 -4.5360 -0.7975 -0.7975 0.2701 0.2701 0.8417 0.8417 1.3861 1.3861 2.7383 2.7383 3.3885 3.3885 3.8736 3.8736 4.8315 4.8315 6.0609 6.0609 9.7146 9.7146 11.7499 11.7499 11.9110 11.9110 k = 0.5000 0.2887 0.2912 ( 1696 PWs) bands (ev): -12.8305 -12.8305 -4.5199 -4.5199 -0.7884 -0.7884 0.2780 0.2780 0.8060 0.8060 1.3862 1.3862 2.7119 2.7119 3.3786 3.3786 3.8510 3.8510 4.8345 4.8345 6.1085 6.1085 9.7456 9.7456 11.7767 11.7767 11.8891 11.8891 k = 0.5000 0.2887 0.2804 ( 1700 PWs) bands (ev): -12.8323 -12.8323 -4.4993 -4.4993 -0.7768 -0.7768 0.2878 0.2878 0.7613 0.7613 1.3861 1.3861 2.6781 2.6781 3.3659 3.3659 3.8238 3.8238 4.8388 4.8388 6.1674 6.1674 9.7849 9.7849 11.8086 11.8086 11.8633 11.8633 k = 0.5000 0.2887 0.2696 ( 1696 PWs) bands (ev): -12.8344 -12.8344 -4.4743 -4.4743 -0.7626 -0.7626 0.2993 0.2993 0.7084 0.7084 1.3860 1.3860 2.6371 2.6371 3.3501 3.3501 3.7930 3.7930 4.8446 4.8446 6.2360 6.2360 9.8321 9.8321 11.8161 11.8161 11.8634 11.8634 k = 0.5000 0.2887 0.2588 ( 1700 PWs) bands (ev): -12.8369 -12.8369 -4.4449 -4.4449 -0.7459 -0.7459 0.3118 0.3118 0.6486 0.6486 1.3857 1.3857 2.5891 2.5891 3.3309 3.3309 3.7601 3.7601 4.8519 4.8519 6.3132 6.3132 9.8867 9.8867 11.7804 11.7804 11.9077 11.9077 k = 0.5000 0.2887 0.2480 ( 1696 PWs) bands (ev): -12.8397 -12.8397 -4.4112 -4.4112 -0.7267 -0.7267 0.3239 0.3239 0.5840 0.5840 1.3852 1.3852 2.5348 2.5348 3.3077 3.3077 3.7263 3.7263 4.8609 4.8609 6.3976 6.3976 9.9479 9.9479 11.7359 11.7359 11.9623 11.9623 k = 0.5000 0.2887 0.2372 ( 1696 PWs) bands (ev): -12.8428 -12.8428 -4.3733 -4.3733 -0.7050 -0.7050 0.3311 0.3311 0.5200 0.5200 1.3846 1.3846 2.4747 2.4747 3.2798 3.2798 3.6933 3.6933 4.8713 4.8713 6.4881 6.4881 10.0154 10.0154 11.6859 11.6859 12.0234 12.0234 k = 0.5000 0.2887 0.2265 ( 1692 PWs) bands (ev): -12.8461 -12.8461 -4.3314 -4.3314 -0.6809 -0.6809 0.3197 0.3197 0.4706 0.4706 1.3836 1.3836 2.4096 2.4096 3.2465 3.2465 3.6621 3.6621 4.8830 4.8830 6.5836 6.5836 10.0884 10.0884 11.6311 11.6311 12.0902 12.0902 k = 0.5000 0.2887 0.2157 ( 1692 PWs) bands (ev): -12.8497 -12.8497 -4.2855 -4.2855 -0.6545 -0.6545 0.2708 0.2708 0.4557 0.4557 1.3824 1.3824 2.3400 2.3400 3.2074 3.2074 3.6339 3.6339 4.8956 4.8956 6.6832 6.6832 10.1662 10.1662 11.5721 11.5721 12.1619 12.1619 k = 0.5000 0.2887 0.2049 ( 1696 PWs) bands (ev): -12.8534 -12.8534 -4.2359 -4.2359 -0.6258 -0.6258 0.1934 0.1934 0.4667 0.4667 1.3808 1.3808 2.2670 2.2670 3.1623 3.1623 3.6093 3.6093 4.9091 4.9091 6.7862 6.7862 10.2482 10.2482 11.5093 11.5093 12.2380 12.2380 k = 0.5000 0.2887 0.1941 ( 1696 PWs) bands (ev): -12.8572 -12.8572 -4.1826 -4.1826 -0.5949 -0.5949 0.1033 0.1033 0.4887 0.4887 1.3788 1.3788 2.1912 2.1912 3.1115 3.1115 3.5884 3.5884 4.9231 4.9231 6.8917 6.8917 10.3336 10.3336 11.4431 11.4431 12.3179 12.3179 k = 0.5000 0.2887 0.1833 ( 1696 PWs) bands (ev): -12.8612 -12.8612 -4.1260 -4.1260 -0.5622 -0.5622 0.0069 0.0069 0.5160 0.5160 1.3761 1.3761 2.1135 2.1135 3.0557 3.0557 3.5710 3.5710 4.9374 4.9374 6.9992 6.9992 10.4217 10.4217 11.3739 11.3739 12.4008 12.4008 k = 0.5000 0.2887 0.1725 ( 1692 PWs) bands (ev): -12.8652 -12.8652 -4.0662 -4.0662 -0.5279 -0.5279 -0.0931 -0.0931 0.5467 0.5467 1.3727 1.3727 2.0348 2.0348 2.9957 2.9957 3.5567 3.5567 4.9518 4.9518 7.1079 7.1079 10.5117 10.5117 11.3022 11.3022 12.4860 12.4860 k = 0.5000 0.2887 0.1618 ( 1692 PWs) bands (ev): -12.8691 -12.8691 -4.0035 -4.0035 -0.4931 -0.4931 -0.1942 -0.1942 0.5798 0.5798 1.3682 1.3682 1.9560 1.9560 2.9324 2.9324 3.5450 3.5450 4.9660 4.9660 7.2173 7.2173 10.6027 10.6027 11.2284 11.2284 12.5727 12.5727 k = 0.5000 0.2887 0.1510 ( 1692 PWs) bands (ev): -12.8731 -12.8731 -3.9382 -3.9382 -0.4623 -0.4623 -0.2911 -0.2911 0.6150 0.6150 1.3621 1.3621 1.8782 1.8782 2.8666 2.8666 3.5354 3.5354 4.9799 4.9799 7.3267 7.3267 10.6940 10.6940 11.1530 11.1530 12.6602 12.6602 k = 0.5000 0.2887 0.1402 ( 1686 PWs) bands (ev): -12.8770 -12.8770 -3.8707 -3.8707 -0.4644 -0.4644 -0.3542 -0.3542 0.6517 0.6517 1.3536 1.3536 1.8027 1.8027 2.7993 2.7993 3.5275 3.5275 4.9933 4.9933 7.4357 7.4357 10.7842 10.7842 11.0770 11.0770 12.7478 12.7478 k = 0.5000 0.2887 0.1294 ( 1678 PWs) bands (ev): -12.8807 -12.8807 -3.8014 -3.8014 -0.5410 -0.5410 -0.3412 -0.3412 0.6897 0.6897 1.3415 1.3415 1.7313 1.7313 2.7311 2.7311 3.5210 3.5210 5.0060 5.0060 7.5434 7.5434 10.8704 10.8704 11.0029 11.0029 12.8343 12.8343 k = 0.5000 0.2887 0.1186 ( 1676 PWs) bands (ev): -12.8844 -12.8844 -3.7308 -3.7308 -0.6403 -0.6403 -0.3032 -0.3032 0.7286 0.7286 1.3240 1.3240 1.6663 1.6663 2.6629 2.6629 3.5156 3.5156 5.0180 5.0180 7.6493 7.6493 10.9042 10.9042 10.9787 10.9787 12.9191 12.9191 k = 0.5000 0.2887 0.1078 ( 1676 PWs) bands (ev): -12.8878 -12.8878 -3.6595 -3.6595 -0.7423 -0.7423 -0.2597 -0.2597 0.7679 0.7679 1.2989 1.2989 1.6107 1.6107 2.5953 2.5953 3.5112 3.5112 5.0292 5.0292 7.7525 7.7525 10.8365 10.8365 11.0535 11.0535 13.0011 13.0011 k = 0.5000 0.2887 0.0971 ( 1678 PWs) bands (ev): -12.8911 -12.8911 -3.5882 -3.5882 -0.8430 -0.8430 -0.2140 -0.2140 0.8073 0.8073 1.2643 1.2643 1.5668 1.5668 2.5291 2.5291 3.5075 3.5075 5.0395 5.0395 7.8524 7.8524 10.7618 10.7618 11.1325 11.1325 13.0794 13.0794 k = 0.5000 0.2887 0.0863 ( 1674 PWs) bands (ev): -12.8940 -12.8940 -3.5179 -3.5179 -0.9406 -0.9406 -0.1674 -0.1674 0.8460 0.8460 1.2204 1.2204 1.5353 1.5353 2.4651 2.4651 3.5045 3.5045 5.0488 5.0488 7.9478 7.9478 10.6882 10.6882 11.2075 11.2075 13.1532 13.1532 k = 0.5000 0.2887 0.0755 ( 1672 PWs) bands (ev): -12.8967 -12.8967 -3.4495 -3.4495 -1.0336 -1.0336 -0.1206 -0.1206 0.8835 0.8835 1.1697 1.1697 1.5144 1.5144 2.4042 2.4042 3.5020 3.5020 5.0571 5.0571 8.0377 8.0377 10.6175 10.6175 11.2771 11.2771 13.2213 13.2213 k = 0.5000 0.2887 0.0647 ( 1668 PWs) bands (ev): -12.8991 -12.8991 -3.3845 -3.3845 -1.1204 -1.1204 -0.0747 -0.0747 0.9190 0.9190 1.1158 1.1158 1.5014 1.5014 2.3473 2.3473 3.4999 3.4999 5.0643 5.0643 8.1207 8.1207 10.5511 10.5511 11.3399 11.3399 13.2828 13.2828 k = 0.5000 0.2887 0.0539 ( 1666 PWs) bands (ev): -12.9012 -12.9012 -3.3244 -3.3244 -1.1992 -1.1992 -0.0308 -0.0308 0.9513 0.9513 1.0625 1.0625 1.4939 1.4939 2.2956 2.2956 3.4983 3.4983 5.0705 5.0705 8.1954 8.1954 10.4906 10.4906 11.3949 11.3949 13.3368 13.3368 k = 0.5000 0.2887 0.0431 ( 1664 PWs) bands (ev): -12.9029 -12.9029 -3.2709 -3.2709 -1.2681 -1.2681 0.0097 0.0097 0.9785 0.9785 1.0139 1.0139 1.4900 1.4900 2.2503 2.2503 3.4970 3.4970 5.0755 5.0755 8.2601 8.2601 10.4375 10.4375 11.4412 11.4412 13.3823 13.3823 k = 0.5000 0.2887 0.0324 ( 1668 PWs) bands (ev): -12.9042 -12.9042 -3.2262 -3.2262 -1.3249 -1.3249 0.0449 0.0449 0.9667 0.9667 1.0060 1.0060 1.4885 1.4885 2.2128 2.2128 3.4960 3.4960 5.0795 5.0795 8.3130 8.3130 10.3936 10.3936 11.4782 11.4782 13.4186 13.4186 k = 0.5000 0.2887 0.0216 ( 1668 PWs) bands (ev): -12.9052 -12.9052 -3.1924 -3.1924 -1.3675 -1.3675 0.0726 0.0726 0.9338 0.9338 1.0227 1.0227 1.4883 1.4883 2.1847 2.1847 3.4954 3.4954 5.0823 5.0823 8.3524 8.3524 10.3607 10.3607 11.5051 11.5051 13.4451 13.4451 k = 0.5000 0.2887 0.0108 ( 1668 PWs) bands (ev): -12.9058 -12.9058 -3.1711 -3.1711 -1.3939 -1.3939 0.0904 0.0904 0.9123 0.9123 1.0335 1.0335 1.4885 1.4885 2.1672 2.1672 3.4950 3.4950 5.0840 5.0840 8.3768 8.3768 10.3402 10.3402 11.5215 11.5215 13.4612 13.4612 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.9060 -12.9060 -3.1639 -3.1639 -1.4029 -1.4029 0.0966 0.0966 0.9048 0.9048 1.0372 1.0372 1.4887 1.4887 2.1612 2.1612 3.4948 3.4948 5.0846 5.0846 8.3850 8.3850 10.3333 10.3333 11.5270 11.5270 13.4665 13.4665 k = 0.3333 0.5774-0.0000 ( 1689 PWs) bands (ev): -12.8756 -12.8756 -3.1388 -3.1388 -1.3195 -1.3195 0.5142 0.5258 0.5258 0.5921 1.0599 1.0599 1.1401 1.3191 2.3215 2.4450 3.1455 3.1455 5.0452 5.0452 10.1222 10.1222 10.3336 10.5675 11.0135 11.0135 11.3365 11.5615 k = 0.3333 0.5774 0.0108 ( 1689 PWs) bands (ev): -12.8754 -12.8754 -3.1458 -3.1458 -1.3108 -1.3108 0.5095 0.5166 0.5166 0.5854 1.0708 1.0708 1.1465 1.3236 2.3237 2.4470 3.1454 3.1454 5.0445 5.0445 10.1052 10.1052 10.3208 10.5478 11.0295 11.0295 11.3547 11.5728 k = 0.3333 0.5774 0.0216 ( 1695 PWs) bands (ev): -12.8748 -12.8748 -3.1663 -3.1663 -1.2850 -1.2850 0.4909 0.4909 0.4955 0.5664 1.1014 1.1014 1.1649 1.3365 2.3302 2.4533 3.1453 3.1453 5.0426 5.0426 10.0572 10.0572 10.2837 10.4936 11.0741 11.0741 11.4045 11.6055 k = 0.3333 0.5774 0.0324 ( 1695 PWs) bands (ev): -12.8739 -12.8739 -3.1990 -3.1990 -1.2434 -1.2434 0.4533 0.4533 0.4735 0.5374 1.1472 1.1472 1.1926 1.3567 2.3413 2.4638 3.1451 3.1451 5.0394 5.0394 9.9859 9.9859 10.2260 10.4147 11.1402 11.1402 11.4762 11.6560 k = 0.3333 0.5774 0.0431 ( 1695 PWs) bands (ev): -12.8725 -12.8725 -3.2424 -3.2424 -1.1878 -1.1878 0.4083 0.4083 0.4449 0.5011 1.2038 1.2038 1.2269 1.3825 2.3569 2.4786 3.1448 3.1448 5.0350 5.0350 9.8984 9.8984 10.1518 10.3199 11.2204 11.2204 11.5610 11.7203 k = 0.3333 0.5774 0.0539 ( 1689 PWs) bands (ev): -12.8708 -12.8708 -3.2943 -3.2943 -1.1202 -1.1202 0.3590 0.3590 0.4112 0.4601 1.2652 1.2678 1.2678 1.4122 2.3774 2.4979 3.1444 3.1444 5.0293 5.0293 9.8001 9.8001 10.0651 10.2150 11.3094 11.3094 11.6533 11.7944 k = 0.3333 0.5774 0.0647 ( 1689 PWs) bands (ev): -12.8688 -12.8688 -3.3529 -3.3529 -1.0426 -1.0426 0.3077 0.3077 0.3738 0.4160 1.3054 1.3370 1.3370 1.4441 2.4028 2.5218 3.1440 3.1440 5.0224 5.0224 9.6947 9.6947 9.9690 10.1035 11.4035 11.4035 11.7496 11.8753 k = 0.3333 0.5774 0.0755 ( 1683 PWs) bands (ev): -12.8664 -12.8664 -3.4164 -3.4164 -0.9570 -0.9570 0.2558 0.2558 0.3338 0.3703 1.3461 1.4098 1.4098 1.4768 2.4334 2.5504 3.1434 3.1434 5.0142 5.0142 9.5847 9.5847 9.8660 9.9877 11.5006 11.5006 11.8477 11.9606 k = 0.3333 0.5774 0.0863 ( 1683 PWs) bands (ev): -12.8638 -12.8638 -3.4833 -3.4833 -0.8650 -0.8650 0.2042 0.2042 0.2922 0.3238 1.3860 1.4854 1.4854 1.5091 2.4693 2.5837 3.1426 3.1426 5.0050 5.0050 9.4716 9.4716 9.7581 9.8690 11.5989 11.5989 11.9463 12.0486 k = 0.3333 0.5774 0.0971 ( 1677 PWs) bands (ev): -12.8608 -12.8608 -3.5523 -3.5523 -0.7682 -0.7682 0.1537 0.1537 0.2499 0.2773 1.4244 1.5401 1.5628 1.5628 2.5103 2.6218 3.1417 3.1417 4.9945 4.9945 9.3567 9.3567 9.6465 9.7486 11.6975 11.6975 12.0446 12.1380 k = 0.3333 0.5774 0.1078 ( 1677 PWs) bands (ev): -12.8576 -12.8576 -3.6223 -3.6223 -0.6681 -0.6681 0.1050 0.1050 0.2075 0.2313 1.4606 1.5692 1.6416 1.6416 2.5565 2.6646 3.1407 3.1407 4.9830 4.9830 9.2409 9.2409 9.5325 9.6271 11.7956 11.7956 12.1419 12.2280 k = 0.3333 0.5774 0.1186 ( 1677 PWs) bands (ev): -12.8542 -12.8542 -3.6925 -3.6925 -0.5659 -0.5659 0.0585 0.0585 0.1654 0.1861 1.4943 1.5959 1.7212 1.7212 2.6075 2.7119 3.1394 3.1394 4.9705 4.9705 9.1248 9.1248 9.4170 9.5053 11.8927 11.8927 12.2378 12.3177 k = 0.3333 0.5774 0.1294 ( 1674 PWs) bands (ev): -12.8506 -12.8506 -3.7621 -3.7621 -0.4635 -0.4635 0.0155 0.0155 0.1240 0.1422 1.5254 1.6202 1.8012 1.8012 2.6629 2.7634 3.1379 3.1379 4.9570 4.9570 9.0091 9.0091 9.3006 9.3837 11.9882 11.9882 12.3320 12.4068 k = 0.3333 0.5774 0.1402 ( 1674 PWs) bands (ev): -12.8469 -12.8469 -3.8305 -3.8305 -0.3638 -0.3638 -0.0219 -0.0219 0.0837 0.0997 1.5536 1.6420 1.8812 1.8812 2.7222 2.8187 3.1361 3.1361 4.9428 4.9428 8.8943 8.8943 9.1842 9.2628 12.0819 12.0819 12.4242 12.4946 k = 0.3333 0.5774 0.1510 ( 1674 PWs) bands (ev): -12.8431 -12.8431 -3.8972 -3.8972 -0.2742 -0.2742 -0.0469 -0.0469 0.0447 0.0588 1.5790 1.6612 1.9607 1.9607 2.7848 2.8773 3.1341 3.1341 4.9278 4.9278 8.7809 8.7809 9.0684 9.1432 12.1735 12.1735 12.5142 12.5809 k = 0.3333 0.5774 0.1618 ( 1677 PWs) bands (ev): -12.8392 -12.8392 -3.9617 -3.9617 -0.2173 -0.2173 -0.0376 -0.0376 0.0071 0.0198 1.6018 1.6782 2.0395 2.0395 2.8500 2.9387 3.1316 3.1316 4.9122 4.9122 8.6695 8.6695 8.9536 9.0253 12.2625 12.2625 12.6017 12.6654 k = 0.3333 0.5774 0.1725 ( 1677 PWs) bands (ev): -12.8352 -12.8352 -4.0237 -4.0237 -0.2123 -0.2123 -0.0287 -0.0174 0.0247 0.0247 1.6220 1.6931 2.1171 2.1171 2.9171 3.0022 3.1287 3.1287 4.8963 4.8963 8.5604 8.5604 8.8407 8.9095 12.3488 12.3488 12.6865 12.7476 k = 0.3333 0.5774 0.1833 ( 1680 PWs) bands (ev): -12.8313 -12.8313 -4.0829 -4.0829 -0.2331 -0.2331 -0.0627 -0.0526 0.1132 0.1132 1.6400 1.7062 2.1932 2.1932 2.9854 3.0672 3.1254 3.1254 4.8801 4.8801 8.4543 8.4543 8.7300 8.7966 12.4319 12.4319 12.7684 12.8274 k = 0.3333 0.5774 0.1941 ( 1686 PWs) bands (ev): -12.8274 -12.8274 -4.1390 -4.1390 -0.2604 -0.2604 -0.0947 -0.0856 0.2080 0.2080 1.6558 1.7175 2.2672 2.2672 3.0542 3.1214 3.1214 3.1329 4.8639 4.8639 8.3515 8.3515 8.6222 8.6869 12.5114 12.5114 12.8471 12.8619 k = 0.3333 0.5774 0.2049 ( 1683 PWs) bands (ev): -12.8236 -12.8236 -4.1917 -4.1917 -0.2885 -0.2885 -0.1247 -0.1164 0.3028 0.3028 1.6696 1.7273 2.3390 2.3390 3.1168 3.1168 3.1226 3.1987 4.8479 4.8479 8.2527 8.2527 8.5181 8.5812 12.5863 12.5863 12.7824 12.7824 k = 0.3333 0.5774 0.2157 ( 1683 PWs) bands (ev): -12.8200 -12.8200 -4.2409 -4.2409 -0.3157 -0.3157 -0.1526 -0.1450 0.3952 0.3952 1.6817 1.7358 2.4079 2.4079 3.1114 3.1114 3.1899 3.2636 4.8324 4.8324 8.1585 8.1585 8.4181 8.4799 12.6489 12.6489 12.7151 12.7151 k = 0.3333 0.5774 0.2265 ( 1674 PWs) bands (ev): -12.8165 -12.8165 -4.2863 -4.2863 -0.3412 -0.3412 -0.1782 -0.1713 0.4838 0.4838 1.6922 1.7432 2.4738 2.4738 3.1051 3.1051 3.2553 3.3271 4.8175 4.8175 8.0693 8.0693 8.3231 8.3839 12.6216 12.6216 12.7378 12.7378 k = 0.3333 0.5774 0.2372 ( 1674 PWs) bands (ev): -12.8132 -12.8132 -4.3279 -4.3279 -0.3647 -0.3647 -0.2015 -0.1952 0.5674 0.5674 1.7013 1.7495 2.5361 2.5361 3.0979 3.0979 3.3181 3.3881 4.8036 4.8036 7.9859 7.9859 8.2338 8.2937 12.5570 12.5570 12.7980 12.7980 k = 0.3333 0.5774 0.2480 ( 1680 PWs) bands (ev): -12.8102 -12.8102 -4.3655 -4.3655 -0.3860 -0.3860 -0.2226 -0.2166 0.6451 0.6451 1.7091 1.7549 2.5948 2.5948 3.0895 3.0895 3.3772 3.4459 4.7907 4.7907 7.9088 7.9088 8.1509 8.2102 12.4955 12.4955 12.8557 12.8557 k = 0.3333 0.5774 0.2588 ( 1680 PWs) bands (ev): -12.8074 -12.8074 -4.3989 -4.3989 -0.4050 -0.4050 -0.2412 -0.2357 0.7162 0.7162 1.7158 1.7594 2.6493 2.6493 3.0800 3.0800 3.4320 3.4995 4.7792 4.7792 7.8387 7.8387 8.0752 8.1340 12.4395 12.4395 12.9085 12.9085 k = 0.3333 0.5774 0.2696 ( 1680 PWs) bands (ev): -12.8049 -12.8049 -4.4280 -4.4280 -0.4215 -0.4215 -0.2574 -0.2522 0.7799 0.7799 1.7214 1.7632 2.6996 2.6996 3.0691 3.0691 3.4817 3.5483 4.7691 4.7691 7.7763 7.7763 8.0075 8.0660 12.3899 12.3899 12.9555 12.9555 k = 0.3333 0.5774 0.2804 ( 1680 PWs) bands (ev): -12.8028 -12.8028 -4.4528 -4.4528 -0.4355 -0.4355 -0.2712 -0.2663 0.8352 0.8352 1.7259 1.7664 2.7454 2.7454 3.0570 3.0570 3.5253 3.5912 4.7605 4.7605 7.7222 7.7222 7.9485 8.0068 12.3472 12.3472 12.9964 12.9964 k = 0.3333 0.5774 0.2912 ( 1680 PWs) bands (ev): -12.8010 -12.8010 -4.4732 -4.4732 -0.4471 -0.4471 -0.2825 -0.2778 0.8817 0.8817 1.7296 1.7688 2.7864 2.7864 3.0437 3.0437 3.5622 3.6276 4.7535 4.7535 7.6769 7.6769 7.8991 7.9573 12.3117 12.3117 13.0305 13.0305 k = 0.3333 0.5774 0.3019 ( 1674 PWs) bands (ev): -12.7996 -12.7996 -4.4892 -4.4892 -0.4560 -0.4560 -0.2913 -0.2867 0.9185 0.9185 1.7324 1.7707 2.8220 2.8220 3.0296 3.0296 3.5917 3.6568 4.7481 4.7481 7.6411 7.6411 7.8599 7.9180 12.2838 12.2838 13.0576 13.0576 k = 0.3333 0.5774 0.3127 ( 1638 PWs) bands (ev): -12.7985 -12.7985 -4.5005 -4.5005 -0.4624 -0.4624 -0.2975 -0.2931 0.9454 0.9454 1.7344 1.7721 2.8513 2.8513 3.0159 3.0159 3.6133 3.6781 4.7443 4.7443 7.6152 7.6152 7.8315 7.8895 12.2638 12.2638 13.0772 13.0772 k = 0.3333 0.5774 0.3235 ( 1638 PWs) bands (ev): -12.7979 -12.7979 -4.5073 -4.5073 -0.4663 -0.4663 -0.3013 -0.2969 0.9616 0.9616 1.7355 1.7729 2.8717 2.8717 3.0047 3.0047 3.6263 3.6910 4.7421 4.7421 7.5995 7.5995 7.8142 7.8723 12.2517 12.2517 13.0891 13.0891 k = 0.3333 0.5774 0.3343 ( 1638 PWs) bands (ev): -12.7977 -12.7977 -4.5096 -4.5096 -0.4676 -0.4676 -0.3026 -0.2982 0.9670 0.9670 1.7359 1.7731 2.8794 2.8794 3.0001 3.0001 3.6307 3.6954 4.7413 4.7413 7.5943 7.5943 7.8084 7.8665 12.2476 12.2476 13.0930 13.0930 Writing output data file AuCN.save init_run : 2.70s CPU 12.99s WALL ( 1 calls) electrons : 222.77s CPU 228.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.22s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 222.63s CPU 228.26s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.52s WALL ( 1 calls) newd : 0.42s CPU 0.58s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 396 calls) cegterg : 171.49s CPU 173.11s WALL ( 624 calls) Called by sum_band: Called by *egterg: h_psi : 84.39s CPU 89.59s WALL ( 10194 calls) s_psi : 6.20s CPU 6.75s WALL ( 10194 calls) g_psi : 0.15s CPU 0.21s WALL ( 9174 calls) cdiaghg : 57.15s CPU 55.63s WALL ( 9570 calls) cegterg:over : 16.19s CPU 14.17s WALL ( 9174 calls) cegterg:upda : 1.00s CPU 2.16s WALL ( 9174 calls) cegterg:last : 1.08s CPU 1.83s WALL ( 2208 calls) Called by h_psi: h_psi:vloc : 71.31s CPU 76.05s WALL ( 10194 calls) h_psi:vnl : 13.03s CPU 13.33s WALL ( 10194 calls) add_vuspsi : 2.40s CPU 4.68s WALL ( 10194 calls) General routines calbec : 10.62s CPU 8.55s WALL ( 10194 calls) fft : 0.19s CPU 1.47s WALL ( 19 calls) ffts : 0.00s CPU 0.03s WALL ( 4 calls) fftw : 67.29s CPU 70.80s WALL ( 759248 calls) interpolate : 0.04s CPU 0.07s WALL ( 4 calls) davcio : 0.02s CPU 1.86s WALL ( 792 calls) Parallel routines fft_scatter : 48.98s CPU 49.54s WALL ( 759271 calls) PWSCF : 4m19.46s CPU 6m 6.06s WALL This run was terminated on: 11:14:10 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=