Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:23:40 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 25 10 3 1049 276 47 Max 26 11 4 1057 289 54 Sum 1201 499 151 50499 13547 2345 bravais-lattice index = 14 lattice parameter (alat) = 6.4175 a.u. unit-cell volume = 343.2029 (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)= 6.417509 celldm(2)= 1.000000 celldm(3)= 1.499411 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 1.499411 ) 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 0.666929 ) 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 0.0107569), wk = 0.0025253 k( 153) = ( 0.0000000 0.0000000 0.0215138), wk = 0.0025253 k( 154) = ( 0.0000000 0.0000000 0.0322707), wk = 0.0025253 k( 155) = ( 0.0000000 0.0000000 0.0430276), wk = 0.0025253 k( 156) = ( 0.0000000 0.0000000 0.0537846), wk = 0.0025253 k( 157) = ( 0.0000000 0.0000000 0.0645415), wk = 0.0025253 k( 158) = ( 0.0000000 0.0000000 0.0752984), wk = 0.0025253 k( 159) = ( 0.0000000 0.0000000 0.0860553), wk = 0.0025253 k( 160) = ( 0.0000000 0.0000000 0.0968122), wk = 0.0025253 k( 161) = ( 0.0000000 0.0000000 0.1075691), wk = 0.0025253 k( 162) = ( 0.0000000 0.0000000 0.1183260), wk = 0.0025253 k( 163) = ( 0.0000000 0.0000000 0.1290829), wk = 0.0025253 k( 164) = ( 0.0000000 0.0000000 0.1398399), wk = 0.0025253 k( 165) = ( 0.0000000 0.0000000 0.1505968), wk = 0.0025253 k( 166) = ( 0.0000000 0.0000000 0.1613537), wk = 0.0025253 k( 167) = ( 0.0000000 0.0000000 0.1721106), wk = 0.0025253 k( 168) = ( 0.0000000 0.0000000 0.1828675), wk = 0.0025253 k( 169) = ( 0.0000000 0.0000000 0.1936244), wk = 0.0025253 k( 170) = ( 0.0000000 0.0000000 0.2043813), wk = 0.0025253 k( 171) = ( 0.0000000 0.0000000 0.2151382), wk = 0.0025253 k( 172) = ( 0.0000000 0.0000000 0.2258951), wk = 0.0025253 k( 173) = ( 0.0000000 0.0000000 0.2366521), wk = 0.0025253 k( 174) = ( 0.0000000 0.0000000 0.2474090), wk = 0.0025253 k( 175) = ( 0.0000000 0.0000000 0.2581659), wk = 0.0025253 k( 176) = ( 0.0000000 0.0000000 0.2689228), wk = 0.0025253 k( 177) = ( 0.0000000 0.0000000 0.2796797), wk = 0.0025253 k( 178) = ( 0.0000000 0.0000000 0.2904366), wk = 0.0025253 k( 179) = ( 0.0000000 0.0000000 0.3011935), wk = 0.0025253 k( 180) = ( 0.0000000 0.0000000 0.3119504), wk = 0.0025253 k( 181) = ( 0.0000000 0.0000000 0.3227073), wk = 0.0025253 k( 182) = ( 0.0000000 0.0000000 0.3334643), wk = 0.0025253 k( 183) = ( 0.0000000 0.0000000 0.3334643), wk = 0.0025253 k( 184) = ( 0.0092593 0.0053458 0.3334643), wk = 0.0025253 k( 185) = ( 0.0185185 0.0106917 0.3334643), wk = 0.0025253 k( 186) = ( 0.0277778 0.0160375 0.3334643), wk = 0.0025253 k( 187) = ( 0.0370370 0.0213833 0.3334643), wk = 0.0025253 k( 188) = ( 0.0462963 0.0267292 0.3334643), wk = 0.0025253 k( 189) = ( 0.0555556 0.0320750 0.3334643), wk = 0.0025253 k( 190) = ( 0.0648148 0.0374208 0.3334643), wk = 0.0025253 k( 191) = ( 0.0740741 0.0427667 0.3334643), wk = 0.0025253 k( 192) = ( 0.0833333 0.0481125 0.3334643), wk = 0.0025253 k( 193) = ( 0.0925926 0.0534584 0.3334643), wk = 0.0025253 k( 194) = ( 0.1018518 0.0588042 0.3334643), wk = 0.0025253 k( 195) = ( 0.1111111 0.0641500 0.3334643), wk = 0.0025253 k( 196) = ( 0.1203704 0.0694959 0.3334643), wk = 0.0025253 k( 197) = ( 0.1296296 0.0748417 0.3334643), wk = 0.0025253 k( 198) = ( 0.1388889 0.0801875 0.3334643), wk = 0.0025253 k( 199) = ( 0.1481482 0.0855334 0.3334643), wk = 0.0025253 k( 200) = ( 0.1574074 0.0908792 0.3334643), wk = 0.0025253 k( 201) = ( 0.1666667 0.0962250 0.3334643), wk = 0.0025253 k( 202) = ( 0.1759259 0.1015709 0.3334643), wk = 0.0025253 k( 203) = ( 0.1851852 0.1069167 0.3334643), wk = 0.0025253 k( 204) = ( 0.1944444 0.1122625 0.3334643), wk = 0.0025253 k( 205) = ( 0.2037037 0.1176084 0.3334643), wk = 0.0025253 k( 206) = ( 0.2129630 0.1229542 0.3334643), wk = 0.0025253 k( 207) = ( 0.2222222 0.1283001 0.3334643), wk = 0.0025253 k( 208) = ( 0.2314815 0.1336459 0.3334643), wk = 0.0025253 k( 209) = ( 0.2407407 0.1389917 0.3334643), wk = 0.0025253 k( 210) = ( 0.2500000 0.1443376 0.3334643), wk = 0.0025253 k( 211) = ( 0.2592593 0.1496834 0.3334643), wk = 0.0025253 k( 212) = ( 0.2685185 0.1550292 0.3334643), wk = 0.0025253 k( 213) = ( 0.2777778 0.1603751 0.3334643), wk = 0.0025253 k( 214) = ( 0.2870370 0.1657209 0.3334643), wk = 0.0025253 k( 215) = ( 0.2962963 0.1710667 0.3334643), wk = 0.0025253 k( 216) = ( 0.3055556 0.1764126 0.3334643), wk = 0.0025253 k( 217) = ( 0.3148148 0.1817584 0.3334643), wk = 0.0025253 k( 218) = ( 0.3240741 0.1871043 0.3334643), wk = 0.0025253 k( 219) = ( 0.3333333 0.1924501 0.3334643), wk = 0.0025253 k( 220) = ( 0.3425926 0.1977959 0.3334643), wk = 0.0025253 k( 221) = ( 0.3518519 0.2031418 0.3334643), wk = 0.0025253 k( 222) = ( 0.3611111 0.2084876 0.3334643), wk = 0.0025253 k( 223) = ( 0.3703704 0.2138334 0.3334643), wk = 0.0025253 k( 224) = ( 0.3796296 0.2191793 0.3334643), wk = 0.0025253 k( 225) = ( 0.3888889 0.2245251 0.3334643), wk = 0.0025253 k( 226) = ( 0.3981481 0.2298709 0.3334643), wk = 0.0025253 k( 227) = ( 0.4074074 0.2352168 0.3334643), wk = 0.0025253 k( 228) = ( 0.4166667 0.2405626 0.3334643), wk = 0.0025253 k( 229) = ( 0.4259259 0.2459085 0.3334643), wk = 0.0025253 k( 230) = ( 0.4351852 0.2512543 0.3334643), wk = 0.0025253 k( 231) = ( 0.4444444 0.2566001 0.3334643), wk = 0.0025253 k( 232) = ( 0.4537037 0.2619460 0.3334643), wk = 0.0025253 k( 233) = ( 0.4629630 0.2672918 0.3334643), wk = 0.0025253 k( 234) = ( 0.4722222 0.2726376 0.3334643), wk = 0.0025253 k( 235) = ( 0.4814815 0.2779835 0.3334643), wk = 0.0025253 k( 236) = ( 0.4907407 0.2833293 0.3334643), wk = 0.0025253 k( 237) = ( 0.5000000 0.2886751 0.3334643), wk = 0.0025253 k( 238) = ( 0.5000000 0.2886751 0.3334643), wk = 0.0025253 k( 239) = ( 0.4946237 0.2979872 0.3334643), wk = 0.0025253 k( 240) = ( 0.4892473 0.3072993 0.3334643), wk = 0.0025253 k( 241) = ( 0.4838710 0.3166114 0.3334643), wk = 0.0025253 k( 242) = ( 0.4784946 0.3259235 0.3334643), wk = 0.0025253 k( 243) = ( 0.4731183 0.3352356 0.3334643), wk = 0.0025253 k( 244) = ( 0.4677419 0.3445477 0.3334643), wk = 0.0025253 k( 245) = ( 0.4623656 0.3538598 0.3334643), wk = 0.0025253 k( 246) = ( 0.4569893 0.3631720 0.3334643), wk = 0.0025253 k( 247) = ( 0.4516129 0.3724840 0.3334643), wk = 0.0025253 k( 248) = ( 0.4462366 0.3817961 0.3334643), wk = 0.0025253 k( 249) = ( 0.4408602 0.3911082 0.3334643), wk = 0.0025253 k( 250) = ( 0.4354839 0.4004203 0.3334643), wk = 0.0025253 k( 251) = ( 0.4301075 0.4097325 0.3334643), wk = 0.0025253 k( 252) = ( 0.4247312 0.4190445 0.3334643), wk = 0.0025253 k( 253) = ( 0.4193548 0.4283566 0.3334643), wk = 0.0025253 k( 254) = ( 0.4139785 0.4376687 0.3334643), wk = 0.0025253 k( 255) = ( 0.4086021 0.4469809 0.3334643), wk = 0.0025253 k( 256) = ( 0.4032258 0.4562930 0.3334643), wk = 0.0025253 k( 257) = ( 0.3978495 0.4656051 0.3334643), wk = 0.0025253 k( 258) = ( 0.3924731 0.4749172 0.3334643), wk = 0.0025253 k( 259) = ( 0.3870968 0.4842293 0.3334643), wk = 0.0025253 k( 260) = ( 0.3817204 0.4935414 0.3334643), wk = 0.0025253 k( 261) = ( 0.3763441 0.5028535 0.3334643), wk = 0.0025253 k( 262) = ( 0.3709677 0.5121656 0.3334643), wk = 0.0025253 k( 263) = ( 0.3655914 0.5214777 0.3334643), wk = 0.0025253 k( 264) = ( 0.3602150 0.5307898 0.3334643), wk = 0.0025253 k( 265) = ( 0.3548387 0.5401019 0.3334643), wk = 0.0025253 k( 266) = ( 0.3494624 0.5494140 0.3334643), wk = 0.0025253 k( 267) = ( 0.3440860 0.5587261 0.3334643), wk = 0.0025253 k( 268) = ( 0.3387097 0.5680382 0.3334643), wk = 0.0025253 k( 269) = ( 0.3333333 0.5773503 0.3334643), wk = 0.0025253 k( 270) = ( 0.3333333 0.5773503 0.3334643), wk = 0.0025253 k( 271) = ( 0.3279570 0.5680382 0.3334643), wk = 0.0025253 k( 272) = ( 0.3225807 0.5587261 0.3334643), wk = 0.0025253 k( 273) = ( 0.3172043 0.5494140 0.3334643), wk = 0.0025253 k( 274) = ( 0.3118280 0.5401019 0.3334643), wk = 0.0025253 k( 275) = ( 0.3064516 0.5307898 0.3334643), wk = 0.0025253 k( 276) = ( 0.3010753 0.5214777 0.3334643), wk = 0.0025253 k( 277) = ( 0.2956989 0.5121656 0.3334643), wk = 0.0025253 k( 278) = ( 0.2903226 0.5028535 0.3334643), wk = 0.0025253 k( 279) = ( 0.2849462 0.4935414 0.3334643), wk = 0.0025253 k( 280) = ( 0.2795699 0.4842293 0.3334643), wk = 0.0025253 k( 281) = ( 0.2741936 0.4749172 0.3334643), wk = 0.0025253 k( 282) = ( 0.2688172 0.4656050 0.3334643), wk = 0.0025253 k( 283) = ( 0.2634409 0.4562930 0.3334643), wk = 0.0025253 k( 284) = ( 0.2580645 0.4469809 0.3334643), wk = 0.0025253 k( 285) = ( 0.2526882 0.4376687 0.3334643), wk = 0.0025253 k( 286) = ( 0.2473118 0.4283567 0.3334643), wk = 0.0025253 k( 287) = ( 0.2419355 0.4190445 0.3334643), wk = 0.0025253 k( 288) = ( 0.2365591 0.4097324 0.3334643), wk = 0.0025253 k( 289) = ( 0.2311828 0.4004204 0.3334643), wk = 0.0025253 k( 290) = ( 0.2258064 0.3911082 0.3334643), wk = 0.0025253 k( 291) = ( 0.2204301 0.3817962 0.3334643), wk = 0.0025253 k( 292) = ( 0.2150538 0.3724840 0.3334643), wk = 0.0025253 k( 293) = ( 0.2096774 0.3631719 0.3334643), wk = 0.0025253 k( 294) = ( 0.2043011 0.3538599 0.3334643), wk = 0.0025253 k( 295) = ( 0.1989247 0.3445477 0.3334643), wk = 0.0025253 k( 296) = ( 0.1935484 0.3352356 0.3334643), wk = 0.0025253 k( 297) = ( 0.1881720 0.3259235 0.3334643), wk = 0.0025253 k( 298) = ( 0.1827957 0.3166114 0.3334643), wk = 0.0025253 k( 299) = ( 0.1774194 0.3072993 0.3334643), wk = 0.0025253 k( 300) = ( 0.1720430 0.2979872 0.3334643), wk = 0.0025253 k( 301) = ( 0.1666667 0.2886751 0.3334643), wk = 0.0025253 k( 302) = ( 0.1612903 0.2793630 0.3334643), wk = 0.0025253 k( 303) = ( 0.1559140 0.2700509 0.3334643), wk = 0.0025253 k( 304) = ( 0.1505376 0.2607388 0.3334643), wk = 0.0025253 k( 305) = ( 0.1451613 0.2514267 0.3334643), wk = 0.0025253 k( 306) = ( 0.1397849 0.2421146 0.3334643), wk = 0.0025253 k( 307) = ( 0.1344086 0.2328025 0.3334643), wk = 0.0025253 k( 308) = ( 0.1290323 0.2234904 0.3334643), wk = 0.0025253 k( 309) = ( 0.1236559 0.2141783 0.3334643), wk = 0.0025253 k( 310) = ( 0.1182796 0.2048662 0.3334643), wk = 0.0025253 k( 311) = ( 0.1129032 0.1955541 0.3334643), wk = 0.0025253 k( 312) = ( 0.1075269 0.1862420 0.3334643), wk = 0.0025253 k( 313) = ( 0.1021505 0.1769299 0.3334643), wk = 0.0025253 k( 314) = ( 0.0967742 0.1676178 0.3334643), wk = 0.0025253 k( 315) = ( 0.0913979 0.1583057 0.3334643), wk = 0.0025253 k( 316) = ( 0.0860215 0.1489936 0.3334643), wk = 0.0025253 k( 317) = ( 0.0806452 0.1396815 0.3334643), wk = 0.0025253 k( 318) = ( 0.0752688 0.1303694 0.3334643), wk = 0.0025253 k( 319) = ( 0.0698925 0.1210573 0.3334643), wk = 0.0025253 k( 320) = ( 0.0645161 0.1117452 0.3334643), wk = 0.0025253 k( 321) = ( 0.0591398 0.1024331 0.3334643), wk = 0.0025253 k( 322) = ( 0.0537634 0.0931210 0.3334643), wk = 0.0025253 k( 323) = ( 0.0483871 0.0838089 0.3334643), wk = 0.0025253 k( 324) = ( 0.0430108 0.0744968 0.3334643), wk = 0.0025253 k( 325) = ( 0.0376344 0.0651847 0.3334643), wk = 0.0025253 k( 326) = ( 0.0322581 0.0558726 0.3334643), wk = 0.0025253 k( 327) = ( 0.0268817 0.0465605 0.3334643), wk = 0.0025253 k( 328) = ( 0.0215054 0.0372484 0.3334643), wk = 0.0025253 k( 329) = ( 0.0161290 0.0279363 0.3334643), wk = 0.0025253 k( 330) = ( 0.0107527 0.0186242 0.3334643), wk = 0.0025253 k( 331) = ( 0.0053763 0.0093121 0.3334643), wk = 0.0025253 k( 332) = ( 0.0000000 0.0000000 0.3334643), wk = 0.0025253 k( 333) = ( 0.5000000 0.2886751 0.3334643), wk = 0.0025253 k( 334) = ( 0.5000000 0.2886751 0.3227073), wk = 0.0025253 k( 335) = ( 0.5000000 0.2886751 0.3119504), wk = 0.0025253 k( 336) = ( 0.5000000 0.2886751 0.3011935), wk = 0.0025253 k( 337) = ( 0.5000000 0.2886751 0.2904366), wk = 0.0025253 k( 338) = ( 0.5000000 0.2886751 0.2796797), wk = 0.0025253 k( 339) = ( 0.5000000 0.2886751 0.2689228), wk = 0.0025253 k( 340) = ( 0.5000000 0.2886751 0.2581659), wk = 0.0025253 k( 341) = ( 0.5000000 0.2886751 0.2474090), wk = 0.0025253 k( 342) = ( 0.5000000 0.2886751 0.2366521), wk = 0.0025253 k( 343) = ( 0.5000000 0.2886751 0.2258951), wk = 0.0025253 k( 344) = ( 0.5000000 0.2886751 0.2151382), wk = 0.0025253 k( 345) = ( 0.5000000 0.2886751 0.2043813), wk = 0.0025253 k( 346) = ( 0.5000000 0.2886751 0.1936244), wk = 0.0025253 k( 347) = ( 0.5000000 0.2886751 0.1828675), wk = 0.0025253 k( 348) = ( 0.5000000 0.2886751 0.1721106), wk = 0.0025253 k( 349) = ( 0.5000000 0.2886751 0.1613537), wk = 0.0025253 k( 350) = ( 0.5000000 0.2886751 0.1505968), wk = 0.0025253 k( 351) = ( 0.5000000 0.2886751 0.1398399), wk = 0.0025253 k( 352) = ( 0.5000000 0.2886751 0.1290829), wk = 0.0025253 k( 353) = ( 0.5000000 0.2886751 0.1183260), wk = 0.0025253 k( 354) = ( 0.5000000 0.2886751 0.1075691), wk = 0.0025253 k( 355) = ( 0.5000000 0.2886751 0.0968122), wk = 0.0025253 k( 356) = ( 0.5000000 0.2886751 0.0860553), wk = 0.0025253 k( 357) = ( 0.5000000 0.2886751 0.0752984), wk = 0.0025253 k( 358) = ( 0.5000000 0.2886751 0.0645415), wk = 0.0025253 k( 359) = ( 0.5000000 0.2886751 0.0537846), wk = 0.0025253 k( 360) = ( 0.5000000 0.2886751 0.0430276), wk = 0.0025253 k( 361) = ( 0.5000000 0.2886751 0.0322707), wk = 0.0025253 k( 362) = ( 0.5000000 0.2886751 0.0215138), wk = 0.0025253 k( 363) = ( 0.5000000 0.2886751 0.0107569), 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 0.0107569), wk = 0.0025253 k( 367) = ( 0.3333333 0.5773503 0.0215138), wk = 0.0025253 k( 368) = ( 0.3333333 0.5773503 0.0322707), wk = 0.0025253 k( 369) = ( 0.3333333 0.5773503 0.0430276), wk = 0.0025253 k( 370) = ( 0.3333333 0.5773503 0.0537846), wk = 0.0025253 k( 371) = ( 0.3333333 0.5773503 0.0645415), wk = 0.0025253 k( 372) = ( 0.3333333 0.5773503 0.0752984), wk = 0.0025253 k( 373) = ( 0.3333333 0.5773503 0.0860553), wk = 0.0025253 k( 374) = ( 0.3333333 0.5773503 0.0968122), wk = 0.0025253 k( 375) = ( 0.3333333 0.5773503 0.1075691), wk = 0.0025253 k( 376) = ( 0.3333333 0.5773503 0.1183260), wk = 0.0025253 k( 377) = ( 0.3333333 0.5773503 0.1290829), wk = 0.0025253 k( 378) = ( 0.3333333 0.5773503 0.1398399), wk = 0.0025253 k( 379) = ( 0.3333333 0.5773503 0.1505968), wk = 0.0025253 k( 380) = ( 0.3333333 0.5773503 0.1613537), wk = 0.0025253 k( 381) = ( 0.3333333 0.5773503 0.1721106), wk = 0.0025253 k( 382) = ( 0.3333333 0.5773503 0.1828675), wk = 0.0025253 k( 383) = ( 0.3333333 0.5773503 0.1936244), wk = 0.0025253 k( 384) = ( 0.3333333 0.5773503 0.2043813), wk = 0.0025253 k( 385) = ( 0.3333333 0.5773503 0.2151382), wk = 0.0025253 k( 386) = ( 0.3333333 0.5773503 0.2258951), wk = 0.0025253 k( 387) = ( 0.3333333 0.5773503 0.2366521), wk = 0.0025253 k( 388) = ( 0.3333333 0.5773503 0.2474090), wk = 0.0025253 k( 389) = ( 0.3333333 0.5773503 0.2581659), wk = 0.0025253 k( 390) = ( 0.3333333 0.5773503 0.2689228), wk = 0.0025253 k( 391) = ( 0.3333333 0.5773503 0.2796797), wk = 0.0025253 k( 392) = ( 0.3333333 0.5773503 0.2904366), wk = 0.0025253 k( 393) = ( 0.3333333 0.5773503 0.3011935), wk = 0.0025253 k( 394) = ( 0.3333333 0.5773503 0.3119504), wk = 0.0025253 k( 395) = ( 0.3333333 0.5773503 0.3227073), wk = 0.0025253 k( 396) = ( 0.3333333 0.5773503 0.3334643), 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 0.0430107 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 0.1397850 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 0.2258065 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 0.1397849 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 0.0430107 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 0.1397850 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 0.2258065 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 0.1397849 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 0.1774193), 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 0.1774193), 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: 50499 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 13547 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 28) NL pseudopotentials 0.04 Mb ( 39, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1052) G-vector shells 0.00 Mb ( 513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 78, 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 42.3 secs Computing kpt #: 2 total cpu time spent up to now is 42.7 secs Computing kpt #: 3 total cpu time spent up to now is 43.0 secs Computing kpt #: 4 total cpu time spent up to now is 43.4 secs Computing kpt #: 5 total cpu time spent up to now is 43.8 secs Computing kpt #: 6 total cpu time spent up to now is 44.2 secs Computing kpt #: 7 total cpu time spent up to now is 44.6 secs Computing kpt #: 8 total cpu time spent up to now is 45.0 secs Computing kpt #: 9 total cpu time spent up to now is 45.5 secs Computing kpt #: 10 total cpu time spent up to now is 45.9 secs Computing kpt #: 11 total cpu time spent up to now is 46.3 secs Computing kpt #: 12 total cpu time spent up to now is 46.7 secs Computing kpt #: 13 total cpu time spent up to now is 47.1 secs Computing kpt #: 14 total cpu time spent up to now is 47.5 secs Computing kpt #: 15 total cpu time spent up to now is 47.9 secs Computing kpt #: 16 total cpu time spent up to now is 48.3 secs Computing kpt #: 17 total cpu time spent up to now is 48.7 secs Computing kpt #: 18 total cpu time spent up to now is 49.1 secs Computing kpt #: 19 total cpu time spent up to now is 49.5 secs Computing kpt #: 20 total cpu time spent up to now is 50.0 secs Computing kpt #: 21 total cpu time spent up to now is 50.7 secs Computing kpt #: 22 total cpu time spent up to now is 51.2 secs Computing kpt #: 23 total cpu time spent up to now is 51.6 secs Computing kpt #: 24 total cpu time spent up to now is 52.1 secs Computing kpt #: 25 total cpu time spent up to now is 52.5 secs Computing kpt #: 26 total cpu time spent up to now is 53.0 secs Computing kpt #: 27 total cpu time spent up to now is 53.5 secs Computing kpt #: 28 total cpu time spent up to now is 54.0 secs Computing kpt #: 29 total cpu time spent up to now is 54.5 secs Computing kpt #: 30 total cpu time spent up to now is 55.0 secs Computing kpt #: 31 total cpu time spent up to now is 55.5 secs Computing kpt #: 32 total cpu time spent up to now is 55.9 secs Computing kpt #: 33 total cpu time spent up to now is 56.6 secs Computing kpt #: 34 total cpu time spent up to now is 57.1 secs Computing kpt #: 35 total cpu time spent up to now is 57.5 secs Computing kpt #: 36 total cpu time spent up to now is 58.0 secs Computing kpt #: 37 total cpu time spent up to now is 58.4 secs Computing kpt #: 38 total cpu time spent up to now is 58.8 secs Computing kpt #: 39 total cpu time spent up to now is 59.3 secs Computing kpt #: 40 total cpu time spent up to now is 59.7 secs Computing kpt #: 41 total cpu time spent up to now is 60.1 secs Computing kpt #: 42 total cpu time spent up to now is 60.5 secs Computing kpt #: 43 total cpu time spent up to now is 60.9 secs Computing kpt #: 44 total cpu time spent up to now is 61.3 secs Computing kpt #: 45 total cpu time spent up to now is 61.7 secs Computing kpt #: 46 total cpu time spent up to now is 62.1 secs Computing kpt #: 47 total cpu time spent up to now is 62.6 secs Computing kpt #: 48 total cpu time spent up to now is 63.0 secs Computing kpt #: 49 total cpu time spent up to now is 63.4 secs Computing kpt #: 50 total cpu time spent up to now is 63.8 secs Computing kpt #: 51 total cpu time spent up to now is 64.2 secs Computing kpt #: 52 total cpu time spent up to now is 64.6 secs Computing kpt #: 53 total cpu time spent up to now is 65.0 secs Computing kpt #: 54 total cpu time spent up to now is 65.4 secs Computing kpt #: 55 total cpu time spent up to now is 65.8 secs Computing kpt #: 56 total cpu time spent up to now is 66.2 secs Computing kpt #: 57 total cpu time spent up to now is 66.5 secs Computing kpt #: 58 total cpu time spent up to now is 66.9 secs Computing kpt #: 59 total cpu time spent up to now is 67.3 secs Computing kpt #: 60 total cpu time spent up to now is 67.7 secs Computing kpt #: 61 total cpu time spent up to now is 68.1 secs Computing kpt #: 62 total cpu time spent up to now is 68.5 secs Computing kpt #: 63 total cpu time spent up to now is 69.0 secs Computing kpt #: 64 total cpu time spent up to now is 69.6 secs Computing kpt #: 65 total cpu time spent up to now is 70.0 secs Computing kpt #: 66 total cpu time spent up to now is 70.5 secs Computing kpt #: 67 total cpu time spent up to now is 71.0 secs Computing kpt #: 68 total cpu time spent up to now is 71.4 secs Computing kpt #: 69 total cpu time spent up to now is 71.9 secs Computing kpt #: 70 total cpu time spent up to now is 72.3 secs Computing kpt #: 71 total cpu time spent up to now is 72.7 secs Computing kpt #: 72 total cpu time spent up to now is 73.2 secs Computing kpt #: 73 total cpu time spent up to now is 73.6 secs Computing kpt #: 74 total cpu time spent up to now is 74.0 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 76.5 secs Computing kpt #: 80 total cpu time spent up to now is 77.0 secs Computing kpt #: 81 total cpu time spent up to now is 77.4 secs Computing kpt #: 82 total cpu time spent up to now is 77.8 secs Computing kpt #: 83 total cpu time spent up to now is 78.2 secs Computing kpt #: 84 total cpu time spent up to now is 78.6 secs Computing kpt #: 85 total cpu time spent up to now is 79.0 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 79.7 secs Computing kpt #: 88 total cpu time spent up to now is 80.1 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 81.1 secs Computing kpt #: 91 total cpu time spent up to now is 81.5 secs Computing kpt #: 92 total cpu time spent up to now is 81.9 secs Computing kpt #: 93 total cpu time spent up to now is 82.3 secs Computing kpt #: 94 total cpu time spent up to now is 82.9 secs Computing kpt #: 95 total cpu time spent up to now is 83.4 secs Computing kpt #: 96 total cpu time spent up to now is 83.8 secs Computing kpt #: 97 total cpu time spent up to now is 84.3 secs Computing kpt #: 98 total cpu time spent up to now is 84.7 secs Computing kpt #: 99 total cpu time spent up to now is 85.1 secs Computing kpt #: 100 total cpu time spent up to now is 85.6 secs Computing kpt #: 101 total cpu time spent up to now is 86.0 secs Computing kpt #: 102 total cpu time spent up to now is 86.5 secs Computing kpt #: 103 total cpu time spent up to now is 87.0 secs Computing kpt #: 104 total cpu time spent up to now is 87.6 secs Computing kpt #: 105 total cpu time spent up to now is 88.2 secs Computing kpt #: 106 total cpu time spent up to now is 88.7 secs Computing kpt #: 107 total cpu time spent up to now is 89.3 secs Computing kpt #: 108 total cpu time spent up to now is 89.8 secs Computing kpt #: 109 total cpu time spent up to now is 90.4 secs Computing kpt #: 110 total cpu time spent up to now is 91.0 secs Computing kpt #: 111 total cpu time spent up to now is 91.5 secs Computing kpt #: 112 total cpu time spent up to now is 92.2 secs Computing kpt #: 113 total cpu time spent up to now is 92.8 secs Computing kpt #: 114 total cpu time spent up to now is 93.4 secs Computing kpt #: 115 total cpu time spent up to now is 94.0 secs Computing kpt #: 116 total cpu time spent up to now is 94.6 secs Computing kpt #: 117 total cpu time spent up to now is 95.1 secs Computing kpt #: 118 total cpu time spent up to now is 95.8 secs Computing kpt #: 119 total cpu time spent up to now is 96.3 secs Computing kpt #: 120 total cpu time spent up to now is 96.8 secs Computing kpt #: 121 total cpu time spent up to now is 97.4 secs Computing kpt #: 122 total cpu time spent up to now is 97.9 secs Computing kpt #: 123 total cpu time spent up to now is 98.4 secs Computing kpt #: 124 total cpu time spent up to now is 98.9 secs Computing kpt #: 125 total cpu time spent up to now is 99.5 secs Computing kpt #: 126 total cpu time spent up to now is 100.0 secs Computing kpt #: 127 total cpu time spent up to now is 100.5 secs Computing kpt #: 128 total cpu time spent up to now is 101.1 secs Computing kpt #: 129 total cpu time spent up to now is 101.5 secs Computing kpt #: 130 total cpu time spent up to now is 101.9 secs Computing kpt #: 131 total cpu time spent up to now is 102.4 secs Computing kpt #: 132 total cpu time spent up to now is 102.8 secs Computing kpt #: 133 total cpu time spent up to now is 103.2 secs Computing kpt #: 134 total cpu time spent up to now is 103.8 secs Computing kpt #: 135 total cpu time spent up to now is 104.3 secs Computing kpt #: 136 total cpu time spent up to now is 104.7 secs Computing kpt #: 137 total cpu time spent up to now is 105.2 secs Computing kpt #: 138 total cpu time spent up to now is 105.7 secs Computing kpt #: 139 total cpu time spent up to now is 106.3 secs Computing kpt #: 140 total cpu time spent up to now is 106.7 secs Computing kpt #: 141 total cpu time spent up to now is 107.1 secs Computing kpt #: 142 total cpu time spent up to now is 107.6 secs Computing kpt #: 143 total cpu time spent up to now is 108.0 secs Computing kpt #: 144 total cpu time spent up to now is 108.4 secs Computing kpt #: 145 total cpu time spent up to now is 108.8 secs Computing kpt #: 146 total cpu time spent up to now is 109.2 secs Computing kpt #: 147 total cpu time spent up to now is 109.6 secs Computing kpt #: 148 total cpu time spent up to now is 109.9 secs Computing kpt #: 149 total cpu time spent up to now is 110.4 secs Computing kpt #: 150 total cpu time spent up to now is 110.7 secs Computing kpt #: 151 total cpu time spent up to now is 111.1 secs Computing kpt #: 152 total cpu time spent up to now is 111.6 secs Computing kpt #: 153 total cpu time spent up to now is 112.1 secs Computing kpt #: 154 total cpu time spent up to now is 112.4 secs Computing kpt #: 155 total cpu time spent up to now is 112.8 secs Computing kpt #: 156 total cpu time spent up to now is 113.2 secs Computing kpt #: 157 total cpu time spent up to now is 113.6 secs Computing kpt #: 158 total cpu time spent up to now is 113.9 secs Computing kpt #: 159 total cpu time spent up to now is 114.3 secs Computing kpt #: 160 total cpu time spent up to now is 114.6 secs Computing kpt #: 161 total cpu time spent up to now is 115.0 secs Computing kpt #: 162 total cpu time spent up to now is 115.3 secs Computing kpt #: 163 total cpu time spent up to now is 115.7 secs Computing kpt #: 164 total cpu time spent up to now is 116.0 secs Computing kpt #: 165 total cpu time spent up to now is 116.3 secs Computing kpt #: 166 total cpu time spent up to now is 116.7 secs Computing kpt #: 167 total cpu time spent up to now is 117.0 secs Computing kpt #: 168 total cpu time spent up to now is 117.5 secs Computing kpt #: 169 total cpu time spent up to now is 117.8 secs Computing kpt #: 170 total cpu time spent up to now is 118.2 secs Computing kpt #: 171 total cpu time spent up to now is 118.7 secs Computing kpt #: 172 total cpu time spent up to now is 119.2 secs Computing kpt #: 173 total cpu time spent up to now is 119.6 secs Computing kpt #: 174 total cpu time spent up to now is 119.9 secs Computing kpt #: 175 total cpu time spent up to now is 120.5 secs Computing kpt #: 176 total cpu time spent up to now is 120.9 secs Computing kpt #: 177 total cpu time spent up to now is 121.2 secs Computing kpt #: 178 total cpu time spent up to now is 121.7 secs Computing kpt #: 179 total cpu time spent up to now is 122.1 secs Computing kpt #: 180 total cpu time spent up to now is 122.5 secs Computing kpt #: 181 total cpu time spent up to now is 123.1 secs Computing kpt #: 182 total cpu time spent up to now is 123.5 secs Computing kpt #: 183 total cpu time spent up to now is 124.2 secs Computing kpt #: 184 total cpu time spent up to now is 124.7 secs Computing kpt #: 185 total cpu time spent up to now is 125.1 secs Computing kpt #: 186 total cpu time spent up to now is 125.5 secs Computing kpt #: 187 total cpu time spent up to now is 125.9 secs Computing kpt #: 188 total cpu time spent up to now is 126.2 secs Computing kpt #: 189 total cpu time spent up to now is 126.6 secs Computing kpt #: 190 total cpu time spent up to now is 126.9 secs Computing kpt #: 191 total cpu time spent up to now is 127.2 secs Computing kpt #: 192 total cpu time spent up to now is 127.6 secs Computing kpt #: 193 total cpu time spent up to now is 127.9 secs Computing kpt #: 194 total cpu time spent up to now is 128.2 secs Computing kpt #: 195 total cpu time spent up to now is 128.6 secs Computing kpt #: 196 total cpu time spent up to now is 128.9 secs Computing kpt #: 197 total cpu time spent up to now is 129.2 secs Computing kpt #: 198 total cpu time spent up to now is 129.6 secs Computing kpt #: 199 total cpu time spent up to now is 129.9 secs Computing kpt #: 200 total cpu time spent up to now is 130.3 secs Computing kpt #: 201 total cpu time spent up to now is 130.6 secs Computing kpt #: 202 total cpu time spent up to now is 131.0 secs Computing kpt #: 203 total cpu time spent up to now is 131.3 secs Computing kpt #: 204 total cpu time spent up to now is 131.8 secs Computing kpt #: 205 total cpu time spent up to now is 132.2 secs Computing kpt #: 206 total cpu time spent up to now is 132.6 secs Computing kpt #: 207 total cpu time spent up to now is 133.1 secs Computing kpt #: 208 total cpu time spent up to now is 133.5 secs Computing kpt #: 209 total cpu time spent up to now is 134.0 secs Computing kpt #: 210 total cpu time spent up to now is 134.6 secs Computing kpt #: 211 total cpu time spent up to now is 135.2 secs Computing kpt #: 212 total cpu time spent up to now is 135.6 secs Computing kpt #: 213 total cpu time spent up to now is 136.1 secs Computing kpt #: 214 total cpu time spent up to now is 136.6 secs Computing kpt #: 215 total cpu time spent up to now is 137.1 secs Computing kpt #: 216 total cpu time spent up to now is 137.7 secs Computing kpt #: 217 total cpu time spent up to now is 138.3 secs Computing kpt #: 218 total cpu time spent up to now is 138.9 secs Computing kpt #: 219 total cpu time spent up to now is 139.4 secs Computing kpt #: 220 total cpu time spent up to now is 139.9 secs Computing kpt #: 221 total cpu time spent up to now is 140.3 secs Computing kpt #: 222 total cpu time spent up to now is 140.8 secs Computing kpt #: 223 total cpu time spent up to now is 141.3 secs Computing kpt #: 224 total cpu time spent up to now is 141.8 secs Computing kpt #: 225 total cpu time spent up to now is 142.3 secs Computing kpt #: 226 total cpu time spent up to now is 142.6 secs Computing kpt #: 227 total cpu time spent up to now is 143.0 secs Computing kpt #: 228 total cpu time spent up to now is 143.4 secs Computing kpt #: 229 total cpu time spent up to now is 143.7 secs Computing kpt #: 230 total cpu time spent up to now is 144.1 secs Computing kpt #: 231 total cpu time spent up to now is 144.4 secs Computing kpt #: 232 total cpu time spent up to now is 144.8 secs Computing kpt #: 233 total cpu time spent up to now is 145.1 secs Computing kpt #: 234 total cpu time spent up to now is 145.5 secs Computing kpt #: 235 total cpu time spent up to now is 145.8 secs Computing kpt #: 236 total cpu time spent up to now is 146.2 secs Computing kpt #: 237 total cpu time spent up to now is 146.5 secs Computing kpt #: 238 total cpu time spent up to now is 147.0 secs Computing kpt #: 239 total cpu time spent up to now is 147.4 secs Computing kpt #: 240 total cpu time spent up to now is 147.8 secs Computing kpt #: 241 total cpu time spent up to now is 148.2 secs Computing kpt #: 242 total cpu time spent up to now is 148.5 secs Computing kpt #: 243 total cpu time spent up to now is 148.9 secs Computing kpt #: 244 total cpu time spent up to now is 149.3 secs Computing kpt #: 245 total cpu time spent up to now is 149.6 secs Computing kpt #: 246 total cpu time spent up to now is 150.0 secs Computing kpt #: 247 total cpu time spent up to now is 150.3 secs Computing kpt #: 248 total cpu time spent up to now is 150.7 secs Computing kpt #: 249 total cpu time spent up to now is 151.0 secs Computing kpt #: 250 total cpu time spent up to now is 151.4 secs Computing kpt #: 251 total cpu time spent up to now is 151.7 secs Computing kpt #: 252 total cpu time spent up to now is 152.1 secs Computing kpt #: 253 total cpu time spent up to now is 152.5 secs Computing kpt #: 254 total cpu time spent up to now is 153.0 secs Computing kpt #: 255 total cpu time spent up to now is 153.5 secs Computing kpt #: 256 total cpu time spent up to now is 153.9 secs Computing kpt #: 257 total cpu time spent up to now is 154.3 secs Computing kpt #: 258 total cpu time spent up to now is 154.8 secs Computing kpt #: 259 total cpu time spent up to now is 155.3 secs Computing kpt #: 260 total cpu time spent up to now is 155.7 secs Computing kpt #: 261 total cpu time spent up to now is 156.2 secs Computing kpt #: 262 total cpu time spent up to now is 156.6 secs Computing kpt #: 263 total cpu time spent up to now is 157.0 secs Computing kpt #: 264 total cpu time spent up to now is 157.5 secs Computing kpt #: 265 total cpu time spent up to now is 157.9 secs Computing kpt #: 266 total cpu time spent up to now is 158.4 secs Computing kpt #: 267 total cpu time spent up to now is 158.9 secs Computing kpt #: 268 total cpu time spent up to now is 159.4 secs Computing kpt #: 269 total cpu time spent up to now is 159.8 secs Computing kpt #: 270 total cpu time spent up to now is 160.4 secs Computing kpt #: 271 total cpu time spent up to now is 160.9 secs Computing kpt #: 272 total cpu time spent up to now is 161.5 secs Computing kpt #: 273 total cpu time spent up to now is 162.0 secs Computing kpt #: 274 total cpu time spent up to now is 162.5 secs Computing kpt #: 275 total cpu time spent up to now is 163.0 secs Computing kpt #: 276 total cpu time spent up to now is 163.5 secs Computing kpt #: 277 total cpu time spent up to now is 163.9 secs Computing kpt #: 278 total cpu time spent up to now is 164.3 secs Computing kpt #: 279 total cpu time spent up to now is 164.9 secs Computing kpt #: 280 total cpu time spent up to now is 165.3 secs Computing kpt #: 281 total cpu time spent up to now is 165.8 secs Computing kpt #: 282 total cpu time spent up to now is 166.3 secs Computing kpt #: 283 total cpu time spent up to now is 166.8 secs Computing kpt #: 284 total cpu time spent up to now is 167.2 secs Computing kpt #: 285 total cpu time spent up to now is 167.7 secs Computing kpt #: 286 total cpu time spent up to now is 168.1 secs Computing kpt #: 287 total cpu time spent up to now is 168.5 secs Computing kpt #: 288 total cpu time spent up to now is 168.9 secs Computing kpt #: 289 total cpu time spent up to now is 169.4 secs Computing kpt #: 290 total cpu time spent up to now is 169.8 secs Computing kpt #: 291 total cpu time spent up to now is 170.3 secs Computing kpt #: 292 total cpu time spent up to now is 170.8 secs Computing kpt #: 293 total cpu time spent up to now is 171.4 secs Computing kpt #: 294 total cpu time spent up to now is 172.0 secs Computing kpt #: 295 total cpu time spent up to now is 172.5 secs Computing kpt #: 296 total cpu time spent up to now is 173.1 secs Computing kpt #: 297 total cpu time spent up to now is 173.7 secs Computing kpt #: 298 total cpu time spent up to now is 174.3 secs Computing kpt #: 299 total cpu time spent up to now is 174.8 secs Computing kpt #: 300 total cpu time spent up to now is 175.3 secs Computing kpt #: 301 total cpu time spent up to now is 175.7 secs Computing kpt #: 302 total cpu time spent up to now is 176.1 secs Computing kpt #: 303 total cpu time spent up to now is 176.6 secs Computing kpt #: 304 total cpu time spent up to now is 177.0 secs Computing kpt #: 305 total cpu time spent up to now is 177.5 secs Computing kpt #: 306 total cpu time spent up to now is 177.9 secs Computing kpt #: 307 total cpu time spent up to now is 178.3 secs Computing kpt #: 308 total cpu time spent up to now is 178.7 secs Computing kpt #: 309 total cpu time spent up to now is 179.1 secs Computing kpt #: 310 total cpu time spent up to now is 179.4 secs Computing kpt #: 311 total cpu time spent up to now is 179.8 secs Computing kpt #: 312 total cpu time spent up to now is 180.1 secs Computing kpt #: 313 total cpu time spent up to now is 180.5 secs Computing kpt #: 314 total cpu time spent up to now is 180.8 secs Computing kpt #: 315 total cpu time spent up to now is 181.2 secs Computing kpt #: 316 total cpu time spent up to now is 181.5 secs Computing kpt #: 317 total cpu time spent up to now is 181.8 secs Computing kpt #: 318 total cpu time spent up to now is 182.2 secs Computing kpt #: 319 total cpu time spent up to now is 182.6 secs Computing kpt #: 320 total cpu time spent up to now is 183.0 secs Computing kpt #: 321 total cpu time spent up to now is 183.4 secs Computing kpt #: 322 total cpu time spent up to now is 183.8 secs Computing kpt #: 323 total cpu time spent up to now is 184.1 secs Computing kpt #: 324 total cpu time spent up to now is 184.6 secs Computing kpt #: 325 total cpu time spent up to now is 184.9 secs Computing kpt #: 326 total cpu time spent up to now is 185.2 secs Computing kpt #: 327 total cpu time spent up to now is 185.5 secs Computing kpt #: 328 total cpu time spent up to now is 185.8 secs Computing kpt #: 329 total cpu time spent up to now is 186.2 secs Computing kpt #: 330 total cpu time spent up to now is 186.5 secs Computing kpt #: 331 total cpu time spent up to now is 186.8 secs Computing kpt #: 332 total cpu time spent up to now is 187.1 secs Computing kpt #: 333 total cpu time spent up to now is 187.5 secs Computing kpt #: 334 total cpu time spent up to now is 187.8 secs Computing kpt #: 335 total cpu time spent up to now is 188.2 secs Computing kpt #: 336 total cpu time spent up to now is 188.9 secs Computing kpt #: 337 total cpu time spent up to now is 189.4 secs Computing kpt #: 338 total cpu time spent up to now is 189.8 secs Computing kpt #: 339 total cpu time spent up to now is 190.1 secs Computing kpt #: 340 total cpu time spent up to now is 190.5 secs Computing kpt #: 341 total cpu time spent up to now is 190.8 secs Computing kpt #: 342 total cpu time spent up to now is 191.2 secs Computing kpt #: 343 total cpu time spent up to now is 191.6 secs Computing kpt #: 344 total cpu time spent up to now is 191.9 secs Computing kpt #: 345 total cpu time spent up to now is 192.3 secs Computing kpt #: 346 total cpu time spent up to now is 192.7 secs Computing kpt #: 347 total cpu time spent up to now is 193.0 secs Computing kpt #: 348 total cpu time spent up to now is 193.4 secs Computing kpt #: 349 total cpu time spent up to now is 193.7 secs Computing kpt #: 350 total cpu time spent up to now is 194.1 secs Computing kpt #: 351 total cpu time spent up to now is 194.5 secs Computing kpt #: 352 total cpu time spent up to now is 195.0 secs Computing kpt #: 353 total cpu time spent up to now is 195.4 secs Computing kpt #: 354 total cpu time spent up to now is 195.8 secs Computing kpt #: 355 total cpu time spent up to now is 196.1 secs Computing kpt #: 356 total cpu time spent up to now is 196.5 secs Computing kpt #: 357 total cpu time spent up to now is 196.9 secs Computing kpt #: 358 total cpu time spent up to now is 197.3 secs Computing kpt #: 359 total cpu time spent up to now is 197.7 secs Computing kpt #: 360 total cpu time spent up to now is 198.0 secs Computing kpt #: 361 total cpu time spent up to now is 198.5 secs Computing kpt #: 362 total cpu time spent up to now is 198.9 secs Computing kpt #: 363 total cpu time spent up to now is 199.3 secs Computing kpt #: 364 total cpu time spent up to now is 199.7 secs Computing kpt #: 365 total cpu time spent up to now is 200.0 secs Computing kpt #: 366 total cpu time spent up to now is 200.5 secs Computing kpt #: 367 total cpu time spent up to now is 200.9 secs Computing kpt #: 368 total cpu time spent up to now is 201.3 secs Computing kpt #: 369 total cpu time spent up to now is 201.7 secs Computing kpt #: 370 total cpu time spent up to now is 202.1 secs Computing kpt #: 371 total cpu time spent up to now is 202.5 secs Computing kpt #: 372 total cpu time spent up to now is 203.0 secs Computing kpt #: 373 total cpu time spent up to now is 203.3 secs Computing kpt #: 374 total cpu time spent up to now is 203.7 secs Computing kpt #: 375 total cpu time spent up to now is 204.2 secs Computing kpt #: 376 total cpu time spent up to now is 204.6 secs Computing kpt #: 377 total cpu time spent up to now is 205.0 secs Computing kpt #: 378 total cpu time spent up to now is 205.4 secs Computing kpt #: 379 total cpu time spent up to now is 205.9 secs Computing kpt #: 380 total cpu time spent up to now is 206.4 secs Computing kpt #: 381 total cpu time spent up to now is 206.9 secs Computing kpt #: 382 total cpu time spent up to now is 207.4 secs Computing kpt #: 383 total cpu time spent up to now is 208.0 secs Computing kpt #: 384 total cpu time spent up to now is 208.6 secs Computing kpt #: 385 total cpu time spent up to now is 209.2 secs Computing kpt #: 386 total cpu time spent up to now is 209.7 secs Computing kpt #: 387 total cpu time spent up to now is 210.2 secs Computing kpt #: 388 total cpu time spent up to now is 210.7 secs Computing kpt #: 389 total cpu time spent up to now is 211.1 secs Computing kpt #: 390 total cpu time spent up to now is 211.6 secs Computing kpt #: 391 total cpu time spent up to now is 212.0 secs Computing kpt #: 392 total cpu time spent up to now is 212.4 secs Computing kpt #: 393 total cpu time spent up to now is 212.9 secs Computing kpt #: 394 total cpu time spent up to now is 213.6 secs Computing kpt #: 395 total cpu time spent up to now is 214.2 secs Computing kpt #: 396 total cpu time spent up to now is 214.7 secs ethr = 5.00E-11, avg # of iterations = 23.2 total cpu time spent up to now is 214.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1725 PWs) bands (ev): -12.7255 -12.7255 -4.1387 -4.1387 -1.8348 -1.8348 0.4450 0.4450 0.9566 0.9566 1.2407 1.2407 1.8112 1.8112 2.5930 2.5930 2.8210 2.8210 2.9424 2.9424 11.0546 11.0546 11.2983 11.2983 11.4336 11.4336 13.5820 13.5820 k = 0.0093 0.0053-0.0000 ( 1725 PWs) bands (ev): -12.7253 -12.7252 -4.1393 -4.1379 -1.8362 -1.8325 0.4381 0.4529 0.9564 0.9564 1.2273 1.2542 1.8111 1.8111 2.5881 2.5969 2.8210 2.8211 2.9421 2.9421 11.0446 11.0629 11.2968 11.2970 11.4281 11.4412 13.5818 13.5842 k = 0.0185 0.0107-0.0000 ( 1717 PWs) bands (ev): -12.7248 -12.7245 -4.1396 -4.1368 -1.8367 -1.8292 0.4322 0.4620 0.9558 0.9559 1.2140 1.2677 1.8107 1.8109 2.5820 2.5997 2.8211 2.8213 2.9410 2.9413 11.0333 11.0697 11.2917 11.2933 11.4253 11.4502 13.5836 13.5885 k = 0.0278 0.0160-0.0000 ( 1717 PWs) bands (ev): -12.7238 -12.7234 -4.1396 -4.1354 -1.8362 -1.8250 0.4271 0.4721 0.9548 0.9550 1.2009 1.2814 1.8100 1.8107 2.5747 2.6016 2.8210 2.8219 2.9392 2.9400 11.0203 11.0747 11.2830 11.2880 11.4255 11.4601 13.5874 13.5947 k = 0.0370 0.0214-0.0000 ( 1715 PWs) bands (ev): -12.7224 -12.7219 -4.1394 -4.1338 -1.8348 -1.8199 0.4229 0.4832 0.9532 0.9538 1.1880 1.2952 1.8089 1.8105 2.5662 2.6026 2.8207 2.8228 2.9366 2.9386 11.0056 11.0776 11.2709 11.2813 11.4289 11.4706 13.5930 13.6029 k = 0.0463 0.0267-0.0000 ( 1707 PWs) bands (ev): -12.7205 -12.7199 -4.1389 -4.1320 -1.8325 -1.8139 0.4194 0.4953 0.9510 0.9523 1.1754 1.3093 1.8074 1.8107 2.5563 2.6029 2.8199 2.8241 2.9333 2.9373 10.9892 11.0778 11.2562 11.2736 11.4351 11.4816 13.6005 13.6129 k = 0.0556 0.0321-0.0000 ( 1707 PWs) bands (ev): -12.7183 -12.7176 -4.1382 -4.1299 -1.8292 -1.8070 0.4165 0.5084 0.9478 0.9503 1.1635 1.3235 1.8054 1.8112 2.5452 2.6025 2.8185 2.8258 2.9292 2.9363 10.9707 11.0747 11.2400 11.2651 11.4437 11.4928 13.6097 13.6248 k = 0.0648 0.0374-0.0000 ( 1699 PWs) bands (ev): -12.7156 -12.7148 -4.1371 -4.1276 -1.8250 -1.7992 0.4139 0.5222 0.9435 0.9480 1.1525 1.3380 1.8029 1.8123 2.5326 2.6015 2.8162 2.8280 2.9246 2.9360 10.9502 11.0675 11.2236 11.2562 11.4545 11.5044 13.6206 13.6386 k = 0.0741 0.0428-0.0000 ( 1699 PWs) bands (ev): -12.7126 -12.7117 -4.1359 -4.1250 -1.8199 -1.7905 0.4116 0.5367 0.9378 0.9453 1.1427 1.3526 1.7998 1.8143 2.5187 2.6000 2.8128 2.8306 2.9195 2.9366 10.9275 11.0552 11.2080 11.2468 11.4668 11.5160 13.6331 13.6541 k = 0.0833 0.0481-0.0000 ( 1695 PWs) bands (ev): -12.7091 -12.7081 -4.1344 -4.1223 -1.8138 -1.7810 0.4094 0.5517 0.9303 0.9421 1.1347 1.3674 1.7962 1.8175 2.5035 2.5981 2.8083 2.8337 2.9142 2.9384 10.9027 11.0374 11.1944 11.2371 11.4804 11.5275 13.6470 13.6714 k = 0.0926 0.0535-0.0000 ( 1695 PWs) bands (ev): -12.7053 -12.7042 -4.1326 -4.1194 -1.8069 -1.7707 0.4070 0.5669 0.9206 0.9386 1.1288 1.3820 1.7920 1.8223 2.4868 2.5961 2.8025 2.8369 2.9089 2.9415 10.8757 11.0139 11.1829 11.2272 11.4949 11.5387 13.6623 13.6904 k = 0.1019 0.0588-0.0000 ( 1691 PWs) bands (ev): -12.7012 -12.6999 -4.1307 -4.1162 -1.7991 -1.7595 0.4044 0.5821 0.9086 0.9346 1.1254 1.3964 1.7872 1.8289 2.4688 2.5939 2.7956 2.8400 2.9043 2.9460 10.8466 10.9856 11.1731 11.2172 11.5099 11.5494 13.6790 13.7112 k = 0.1111 0.0642-0.0000 ( 1685 PWs) bands (ev): -12.6966 -12.6953 -4.1285 -4.1129 -1.7905 -1.7476 0.4013 0.5972 0.8942 0.9303 1.1246 1.4102 1.7819 1.8380 2.4495 2.5918 2.7876 2.8424 2.9011 2.9520 10.8155 10.9532 11.1647 11.2072 11.5248 11.5592 13.6970 13.7339 k = 0.1204 0.0695-0.0000 ( 1689 PWs) bands (ev): -12.6918 -12.6904 -4.1261 -4.1094 -1.7810 -1.7349 0.3975 0.6118 0.8772 0.9255 1.1266 1.4231 1.7758 1.8500 2.4288 2.5899 2.7787 2.8432 2.9003 2.9594 10.7826 10.9175 11.1569 11.1970 11.5392 11.5676 13.7161 13.7583 k = 0.1296 0.0748-0.0000 ( 1689 PWs) bands (ev): -12.6866 -12.6851 -4.1234 -4.1058 -1.7707 -1.7214 0.3930 0.6258 0.8580 0.9204 1.1312 1.4348 1.7692 1.8654 2.4069 2.5884 2.7690 2.8417 2.9029 2.9682 10.7482 10.8793 11.1495 11.1868 11.5525 11.5744 13.7364 13.7847 k = 0.1389 0.0802-0.0000 ( 1690 PWs) bands (ev): -12.6811 -12.6796 -4.1206 -4.1020 -1.7595 -1.7073 0.3875 0.6389 0.8367 0.9150 1.1382 1.4448 1.7621 1.8847 2.3838 2.5874 2.7587 2.8379 2.9091 2.9784 10.7123 10.8390 11.1421 11.1764 11.5642 11.5789 13.7578 13.8129 k = 0.1481 0.0855-0.0000 ( 1690 PWs) bands (ev): -12.6753 -12.6737 -4.1176 -4.0981 -1.7476 -1.6924 0.3811 0.6508 0.8135 0.9092 1.1473 1.4530 1.7543 1.9082 2.3597 2.5871 2.7479 2.8326 2.9184 2.9899 10.6752 10.7972 11.1345 11.1660 11.5738 11.5807 13.7801 13.8429 k = 0.1574 0.0909-0.0000 ( 1686 PWs) bands (ev): -12.6693 -12.6676 -4.1143 -4.0940 -1.7349 -1.6769 0.3735 0.6616 0.7887 0.9031 1.1581 1.4591 1.7461 1.9360 2.3347 2.5877 2.7368 2.8264 2.9305 3.0028 10.6373 10.7542 11.1267 11.1554 11.5794 11.5805 13.8032 13.8748 k = 0.1667 0.0962-0.0000 ( 1688 PWs) bands (ev): -12.6630 -12.6612 -4.1109 -4.0898 -1.7215 -1.6608 0.3648 0.6711 0.7625 0.8968 1.1704 1.4631 1.7374 1.9682 2.3089 2.5891 2.7255 2.8201 2.9449 3.0170 10.5984 10.7101 11.1186 11.1446 11.5742 11.5838 13.8269 13.9083 k = 0.1759 0.1016-0.0000 ( 1684 PWs) bands (ev): -12.6565 -12.6546 -4.1074 -4.0855 -1.7073 -1.6441 0.3549 0.6792 0.7351 0.8902 1.1834 1.4649 1.7283 2.0044 2.2827 2.5916 2.7140 2.8143 2.9615 3.0327 10.5589 10.6653 11.1102 11.1336 11.5649 11.5832 13.8510 13.9434 k = 0.1852 0.1069-0.0000 ( 1688 PWs) bands (ev): -12.6497 -12.6479 -4.1036 -4.0812 -1.6925 -1.6269 0.3437 0.6854 0.7072 0.8834 1.1969 1.4648 1.7189 2.0438 2.2568 2.5949 2.7026 2.8094 2.9803 3.0497 10.5189 10.6199 11.1013 11.1224 11.5508 11.5778 13.8750 13.9797 k = 0.1944 0.1123-0.0000 ( 1684 PWs) bands (ev): -12.6428 -12.6409 -4.0998 -4.0768 -1.6771 -1.6092 0.3313 0.6751 0.6936 0.8765 1.2102 1.4629 1.7093 2.0844 2.2333 2.5988 2.6912 2.8061 3.0014 3.0683 10.4788 10.5742 11.0921 11.1109 11.5315 11.5672 13.8988 14.0169 k = 0.2037 0.1176-0.0000 ( 1688 PWs) bands (ev): -12.6357 -12.6337 -4.0958 -4.0723 -1.6610 -1.5910 0.3178 0.6457 0.6973 0.8695 1.2228 1.4592 1.6996 2.1186 2.2192 2.6030 2.6801 2.8050 3.0249 3.0884 10.4385 10.5282 11.0824 11.0989 11.5066 11.5509 13.9217 14.0545 k = 0.2130 0.1230-0.0000 ( 1684 PWs) bands (ev): -12.6285 -12.6265 -4.0917 -4.0678 -1.6443 -1.5723 0.3032 0.6149 0.7006 0.8623 1.2341 1.4542 1.6900 2.1271 2.2337 2.6069 2.6694 2.8070 3.0509 3.1102 10.3983 10.4821 11.0722 11.0865 11.4758 11.5283 13.9432 14.0919 k = 0.2222 0.1283-0.0000 ( 1684 PWs) bands (ev): -12.6211 -12.6191 -4.0875 -4.0632 -1.6271 -1.5533 0.2875 0.5835 0.7031 0.8551 1.2439 1.4477 1.6803 2.1100 2.2762 2.6098 2.6592 2.8127 3.0797 3.1338 10.3582 10.4360 11.0613 11.0732 11.4389 11.4990 13.9628 14.1283 k = 0.2315 0.1336-0.0000 ( 1676 PWs) bands (ev): -12.6136 -12.6116 -4.0832 -4.0587 -1.6094 -1.5339 0.2709 0.5517 0.7048 0.8479 1.2516 1.4402 1.6709 2.0839 2.3294 2.6112 2.6500 2.8227 3.1116 3.1594 10.3186 10.3900 11.0498 11.0588 11.3961 11.4628 13.9797 14.1627 k = 0.2407 0.1390-0.0000 ( 1678 PWs) bands (ev): -12.6061 -12.6040 -4.0788 -4.0541 -1.5912 -1.5143 0.2535 0.5196 0.7057 0.8405 1.2569 1.4315 1.6617 2.0549 2.3862 2.6107 2.6425 2.8371 3.1468 3.1872 10.2793 10.3442 11.0370 11.0425 11.3476 11.4197 13.9933 14.1942 k = 0.2500 0.1443-0.0000 ( 1684 PWs) bands (ev): -12.5985 -12.5965 -4.0744 -4.0496 -1.5726 -1.4945 0.2353 0.4873 0.7060 0.8332 1.2598 1.4220 1.6527 2.0247 2.4428 2.6084 2.6382 2.8557 3.1858 3.2175 10.2405 10.2984 11.0226 11.0232 11.2946 11.3700 14.0030 14.2214 k = 0.2593 0.1497-0.0000 ( 1682 PWs) bands (ev): -12.5909 -12.5889 -4.0699 -4.0451 -1.5536 -1.4745 0.2166 0.4550 0.7058 0.8259 1.2601 1.4115 1.6440 1.9940 2.4940 2.6043 2.6414 2.8778 3.2289 3.2508 10.2023 10.2530 10.9984 11.0055 11.2394 11.3147 14.0085 14.2432 k = 0.2685 0.1550-0.0000 ( 1686 PWs) bands (ev): -12.5834 -12.5813 -4.0654 -4.0407 -1.5343 -1.4544 0.1973 0.4227 0.7050 0.8186 1.2579 1.4003 1.6356 1.9632 2.5303 2.5989 2.6604 2.9027 3.2765 3.2873 10.1648 10.2076 10.9644 10.9839 11.1858 11.2558 14.0094 14.2582 k = 0.2778 0.1604-0.0000 ( 1688 PWs) bands (ev): -12.5758 -12.5738 -4.0609 -4.0363 -1.5148 -1.4342 0.1777 0.3907 0.7039 0.8113 1.2533 1.3884 1.6274 1.9325 2.5458 2.5924 2.7004 2.9296 3.3278 3.3288 10.1282 10.1624 10.9159 10.9543 11.1391 11.1969 14.0060 14.2656 k = 0.2870 0.1657-0.0000 ( 1694 PWs) bands (ev): -12.5683 -12.5663 -4.0564 -4.0321 -1.4950 -1.4141 0.1579 0.3589 0.7025 0.8041 1.2466 1.3757 1.6193 1.9021 2.5479 2.5851 2.7530 2.9577 3.3728 3.3862 10.0923 10.1171 10.8500 10.9119 11.1028 11.1437 13.9984 14.2648 k = 0.2963 0.1711-0.0000 ( 1690 PWs) bands (ev): -12.5609 -12.5589 -4.0519 -4.0279 -1.4750 -1.3940 0.1381 0.3275 0.7009 0.7970 1.2380 1.3625 1.6114 1.8722 2.5442 2.5773 2.8096 2.9864 3.4229 3.4486 10.0574 10.0717 10.7679 10.8521 11.0761 11.1012 13.9873 14.2561 k = 0.3056 0.1764-0.0000 ( 1692 PWs) bands (ev): -12.5535 -12.5516 -4.0474 -4.0238 -1.4549 -1.3742 0.1182 0.2965 0.6991 0.7899 1.2278 1.3487 1.6035 1.8429 2.5383 2.5692 2.8659 3.0151 3.4787 3.5160 10.0233 10.0256 10.6731 10.7753 11.0559 11.0702 13.9735 14.2403 k = 0.3148 0.1818-0.0000 ( 1688 PWs) bands (ev): -12.5463 -12.5444 -4.0429 -4.0199 -1.4348 -1.3545 0.0986 0.2662 0.6972 0.7830 1.2162 1.3343 1.5958 1.8143 2.5314 2.5609 2.9198 3.0435 3.5406 3.5882 9.9785 9.9900 10.5689 10.6858 11.0398 11.0477 13.9577 14.2188 k = 0.3241 0.1871-0.0000 ( 1688 PWs) bands (ev): -12.5393 -12.5374 -4.0386 -4.0161 -1.4147 -1.3353 0.0792 0.2365 0.6952 0.7762 1.2037 1.3195 1.5881 1.7867 2.5242 2.5526 2.9703 3.0713 3.6087 3.6648 9.9296 9.9573 10.4577 10.5883 11.0263 11.0306 13.9408 14.1929 k = 0.3333 0.1925-0.0000 ( 1684 PWs) bands (ev): -12.5325 -12.5306 -4.0343 -4.0124 -1.3947 -1.3164 0.0603 0.2077 0.6931 0.7696 1.1904 1.3041 1.5805 1.7601 2.5170 2.5443 3.0167 3.0982 3.6828 3.7455 9.8779 9.9248 10.3417 10.4870 11.0146 11.0168 13.9235 14.1644 k = 0.3426 0.1978-0.0000 ( 1692 PWs) bands (ev): -12.5258 -12.5241 -4.0301 -4.0089 -1.3748 -1.2980 0.0419 0.1796 0.6911 0.7631 1.1766 1.2883 1.5729 1.7346 2.5098 2.5361 3.0592 3.1243 3.7625 3.8298 9.8216 9.8914 10.2231 10.3856 11.0042 11.0050 13.9064 14.1345 k = 0.3519 0.2031-0.0000 ( 1692 PWs) bands (ev): -12.5194 -12.5177 -4.0260 -4.0056 -1.3552 -1.2802 0.0242 0.1525 0.6892 0.7568 1.1626 1.2721 1.5655 1.7104 2.5030 2.5281 3.0977 3.1493 3.8470 3.9172 9.7590 9.8548 10.1057 10.2878 10.9947 10.9948 13.8899 14.1042 k = 0.3611 0.2085-0.0000 ( 1692 PWs) bands (ev): -12.5133 -12.5117 -4.0220 -4.0025 -1.3360 -1.2631 0.0071 0.1264 0.6874 0.7507 1.1486 1.2556 1.5584 1.6874 2.4964 2.5203 3.1326 3.1732 3.9356 4.0069 9.6879 9.8079 9.9978 10.1971 10.9858 10.9861 13.8745 14.0745 k = 0.3704 0.2138-0.0000 ( 1696 PWs) bands (ev): -12.5074 -12.5059 -4.0181 -3.9996 -1.3171 -1.2468 -0.0090 0.1013 0.6857 0.7447 1.1349 1.2389 1.5514 1.6659 2.4901 2.5128 3.1641 3.1960 4.0273 4.0984 9.6068 9.7366 9.9144 10.1164 10.9776 10.9782 13.8603 14.0457 k = 0.3796 0.2192-0.0000 ( 1696 PWs) bands (ev): -12.5018 -12.5004 -4.0144 -3.9969 -1.2988 -1.2313 -0.0242 0.0775 0.6842 0.7390 1.1216 1.2221 1.5447 1.6457 2.4843 2.5056 3.1927 3.2175 4.1211 4.1910 9.5157 9.6357 9.8622 10.0471 10.9702 10.9709 13.8475 14.0184 k = 0.3889 0.2245-0.0000 ( 1698 PWs) bands (ev): -12.4966 -12.4952 -4.0108 -3.9944 -1.2810 -1.2168 -0.0384 0.0548 0.6829 0.7336 1.1089 1.2052 1.5384 1.6271 2.4789 2.4988 3.2186 3.2377 4.2161 4.2839 9.4163 9.5189 9.8283 9.9889 10.9635 10.9642 13.8362 13.9926 k = 0.3981 0.2299-0.0000 ( 1700 PWs) bands (ev): -12.4917 -12.4904 -4.0074 -3.9921 -1.2639 -1.2033 -0.0515 0.0335 0.6818 0.7284 1.0970 1.1885 1.5325 1.6099 2.4739 2.4924 3.2419 3.2566 4.3112 4.3761 9.3112 9.3973 9.8031 9.9401 10.9574 10.9581 13.8264 13.9685 k = 0.4074 0.2352-0.0000 ( 1692 PWs) bands (ev): -12.4871 -12.4859 -4.0041 -3.9901 -1.2475 -1.1910 -0.0633 0.0135 0.6810 0.7234 1.0861 1.1720 1.5271 1.5941 2.4694 2.4864 3.2629 3.2741 4.4054 4.4669 9.2037 9.2759 9.7828 9.8994 10.9519 10.9526 13.8181 13.9463 k = 0.4167 0.2406-0.0000 ( 1692 PWs) bands (ev): -12.4829 -12.4819 -4.0011 -3.9883 -1.2320 -1.1799 -0.0740 -0.0052 0.6805 0.7187 1.0763 1.1560 1.5222 1.5799 2.4654 2.4808 3.2817 3.2902 4.4975 4.5550 9.0965 9.1577 9.7657 9.8647 10.9470 10.9477 13.8114 13.9258 k = 0.4259 0.2459-0.0000 ( 1692 PWs) bands (ev): -12.4791 -12.4782 -3.9983 -3.9867 -1.2175 -1.1701 -0.0833 -0.0224 0.6802 0.7143 1.0677 1.1404 1.5179 1.5670 2.4618 2.4756 3.2984 3.3047 4.5863 4.6393 8.9924 9.0445 9.7513 9.8351 10.9426 10.9432 13.8061 13.9071 k = 0.4352 0.2513-0.0000 ( 1692 PWs) bands (ev): -12.4757 -12.4749 -3.9957 -3.9855 -1.2040 -1.1617 -0.0912 -0.0381 0.6802 0.7101 1.0604 1.1256 1.5142 1.5555 2.4588 2.4709 3.3130 3.3177 4.6705 4.7184 8.8939 8.9382 9.7393 9.8098 10.9387 10.9392 13.8022 13.8901 k = 0.4444 0.2566-0.0000 ( 1692 PWs) bands (ev): -12.4728 -12.4720 -3.9933 -3.9845 -1.1916 -1.1548 -0.0976 -0.0522 0.6805 0.7062 1.0547 1.1117 1.5112 1.5454 2.4562 2.4667 3.3256 3.3290 4.7486 4.7910 8.8032 8.8407 9.7296 9.7881 10.9353 10.9358 13.7998 13.8746 k = 0.4537 0.2619-0.0000 ( 1688 PWs) bands (ev): -12.4702 -12.4696 -3.9911 -3.9837 -1.1805 -1.1493 -0.1026 -0.0649 0.6811 0.7025 1.0505 1.0988 1.5089 1.5366 2.4542 2.4630 3.3363 3.3387 4.8191 4.8555 8.7224 8.7535 9.7221 9.7696 10.9325 10.9329 13.7987 13.8608 k = 0.4630 0.2673-0.0000 ( 1682 PWs) bands (ev): -12.4681 -12.4676 -3.9892 -3.9832 -1.1706 -1.1454 -0.1060 -0.0759 0.6820 0.6992 1.0479 1.0871 1.5075 1.5290 2.4528 2.4598 3.3450 3.3467 4.8805 4.9104 8.6536 8.6785 9.7168 9.7540 10.9302 10.9305 13.7990 13.8485 k = 0.4722 0.2726-0.0000 ( 1674 PWs) bands (ev): -12.4664 -12.4661 -3.9875 -3.9830 -1.1622 -1.1430 -0.1079 -0.0853 0.6832 0.6961 1.0470 1.0767 1.5068 1.5226 2.4518 2.4571 3.3518 3.3529 4.9312 4.9541 8.5985 8.6173 9.7137 9.7412 10.9285 10.9288 13.8006 13.8376 k = 0.4815 0.2780-0.0000 ( 1674 PWs) bands (ev): -12.4652 -12.4650 -3.9861 -3.9831 -1.1551 -1.1423 -0.1082 -0.0932 0.6846 0.6932 1.0477 1.0677 1.5070 1.5174 2.4513 2.4549 3.3566 3.3573 4.9697 4.9853 8.5588 8.5714 9.7126 9.7308 10.9273 10.9274 13.8035 13.8281 k = 0.4907 0.2833-0.0000 ( 1670 PWs) bands (ev): -12.4645 -12.4643 -3.9849 -3.9834 -1.1496 -1.1431 -0.1068 -0.0993 0.6864 0.6907 1.0502 1.0603 1.5081 1.5132 2.4514 2.4532 3.3596 3.3599 4.9950 5.0028 8.5358 8.5421 9.7138 9.7228 10.9265 10.9266 13.8077 13.8200 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.4642 -12.4642 -3.9841 -3.9841 -1.1456 -1.1456 -0.1039 -0.1039 0.6884 0.6884 1.0544 1.0544 1.5102 1.5102 2.4521 2.4521 3.3607 3.3607 5.0061 5.0061 8.5301 8.5301 9.7172 9.7172 10.9263 10.9263 13.8132 13.8132 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.4642 -12.4642 -3.9841 -3.9841 -1.1456 -1.1456 -0.1039 -0.1039 0.6884 0.6884 1.0544 1.0544 1.5102 1.5102 2.4521 2.4521 3.3607 3.3607 5.0061 5.0061 8.5301 8.5301 9.7172 9.7172 10.9263 10.9263 13.8132 13.8132 k = 0.4946 0.2980-0.0000 ( 1670 PWs) bands (ev): -12.4641 -12.4641 -3.9843 -3.9838 -1.1462 -1.1445 -0.1046 -0.1024 0.6792 0.6971 1.0498 1.0597 1.4939 1.5270 2.4407 2.4619 3.3590 3.3606 5.0057 5.0061 8.5319 8.5341 9.7170 9.7183 10.9239 10.9253 13.8069 13.8176 k = 0.4892 0.3073-0.0000 ( 1678 PWs) bands (ev): -12.4639 -12.4638 -3.9844 -3.9834 -1.1465 -1.1431 -0.1044 -0.1000 0.6694 0.7052 1.0458 1.0657 1.4782 1.5442 2.4278 2.4702 3.3555 3.3587 5.0050 5.0058 8.5394 8.5440 9.7178 9.7205 10.9181 10.9209 13.7984 13.8200 k = 0.4839 0.3166-0.0000 ( 1682 PWs) bands (ev): -12.4636 -12.4635 -3.9844 -3.9830 -1.1464 -1.1413 -0.1034 -0.0969 0.6593 0.7127 1.0424 1.0724 1.4631 1.5620 2.4133 2.4771 3.3502 3.3550 5.0039 5.0051 8.5527 8.5596 9.7196 9.7236 10.9090 10.9133 13.7875 13.8203 k = 0.4785 0.3259-0.0000 ( 1682 PWs) bands (ev): -12.4631 -12.4629 -3.9843 -3.9825 -1.1459 -1.1391 -0.1016 -0.0928 0.6488 0.7194 1.0397 1.0797 1.4487 1.5802 2.3973 2.4827 3.3431 3.3496 5.0024 5.0040 8.5717 8.5809 9.7224 9.7278 10.8968 10.9025 13.7736 13.8181 k = 0.4731 0.3352-0.0000 ( 1692 PWs) bands (ev): -12.4625 -12.4623 -3.9842 -3.9819 -1.1451 -1.1367 -0.0990 -0.0880 0.6377 0.7251 1.0377 1.0877 1.4351 1.5989 2.3797 2.4870 3.3345 3.3425 5.0007 5.0027 8.5962 8.6077 9.7261 9.7330 10.8813 10.8886 13.7560 13.8129 k = 0.4677 0.3445-0.0000 ( 1692 PWs) bands (ev): -12.4617 -12.4615 -3.9840 -3.9813 -1.1439 -1.1339 -0.0955 -0.0824 0.6263 0.7297 1.0363 1.0965 1.4223 1.6180 2.3608 2.4902 3.3243 3.3339 4.9986 5.0010 8.6262 8.6401 9.7309 9.7393 10.8630 10.8718 13.7338 13.8038 k = 0.4624 0.3539-0.0000 ( 1700 PWs) bands (ev): -12.4608 -12.4605 -3.9837 -3.9806 -1.1423 -1.1308 -0.0912 -0.0760 0.6144 0.7329 1.0356 1.1058 1.4106 1.6375 2.3405 2.4924 3.3127 3.3238 4.9963 4.9991 8.6615 8.6779 9.7365 9.7466 10.8419 10.8523 13.7061 13.7895 k = 0.4570 0.3632-0.0000 ( 1704 PWs) bands (ev): -12.4598 -12.4595 -3.9833 -3.9798 -1.1403 -1.1274 -0.0862 -0.0687 0.6019 0.7346 1.0355 1.1159 1.3998 1.6573 2.3190 2.4938 3.2997 3.3124 4.9938 4.9970 8.7018 8.7208 9.7432 9.7551 10.8182 10.8303 13.6714 13.7684 k = 0.4516 0.3725-0.0000 ( 1706 PWs) bands (ev): -12.4586 -12.4583 -3.9829 -3.9790 -1.1380 -1.1238 -0.0803 -0.0607 0.5890 0.7346 1.0362 1.1266 1.3903 1.6774 2.2964 2.4944 3.2857 3.2999 4.9911 4.9947 8.7471 8.7688 9.7509 9.7647 10.7922 10.8061 13.6285 13.7385 k = 0.4462 0.3818-0.0000 ( 1706 PWs) bands (ev): -12.4574 -12.4570 -3.9823 -3.9782 -1.1353 -1.1199 -0.0737 -0.0520 0.5755 0.7327 1.0376 1.1380 1.3819 1.6977 2.2728 2.4945 3.2707 3.2863 4.9883 4.9924 8.7971 8.8216 9.7596 9.7755 10.7641 10.7797 13.5761 13.6974 k = 0.4409 0.3911-0.0000 ( 1706 PWs) bands (ev): -12.4561 -12.4557 -3.9817 -3.9773 -1.1323 -1.1158 -0.0663 -0.0426 0.5615 0.7287 1.0396 1.1500 1.3748 1.7180 2.2486 2.4943 3.2549 3.2718 4.9855 4.9899 8.8516 8.8791 9.7694 9.7876 10.7340 10.7516 13.5129 13.6427 k = 0.4355 0.4004-0.0000 ( 1706 PWs) bands (ev): -12.4546 -12.4542 -3.9810 -3.9763 -1.1291 -1.1115 -0.0582 -0.0324 0.5469 0.7226 1.0424 1.1626 1.3689 1.7381 2.2240 2.4938 3.2385 3.2567 4.9826 4.9874 8.9102 8.9410 9.7801 9.8010 10.7023 10.7218 13.4381 13.5726 k = 0.4301 0.4097-0.0000 ( 1700 PWs) bands (ev): -12.4531 -12.4527 -3.9803 -3.9754 -1.1255 -1.1071 -0.0493 -0.0216 0.5317 0.7143 1.0457 1.1758 1.3642 1.7576 2.1993 2.4932 3.2217 3.2411 4.9798 4.9850 8.9727 9.0070 9.7921 9.8158 10.6692 10.6907 13.3514 13.4865 k = 0.4247 0.4190-0.0000 ( 1702 PWs) bands (ev): -12.4516 -12.4511 -3.9795 -3.9744 -1.1217 -1.1026 -0.0398 -0.0102 0.5160 0.7039 1.0497 1.1894 1.3607 1.7761 2.1750 2.4927 3.2048 3.2252 4.9771 4.9827 9.0387 9.0769 9.8051 9.8322 10.6348 10.6585 13.2531 13.3850 k = 0.4194 0.4284-0.0000 ( 1702 PWs) bands (ev): -12.4500 -12.4495 -3.9786 -3.9735 -1.1177 -1.0981 -0.0296 0.0018 0.4997 0.6914 1.0540 1.2036 1.3582 1.7930 2.1517 2.4923 3.1878 3.2092 4.9745 4.9805 9.1078 9.1504 9.8194 9.8503 10.5995 10.6253 13.1440 13.2701 k = 0.4140 0.4377-0.0000 ( 1702 PWs) bands (ev): -12.4483 -12.4479 -3.9777 -3.9725 -1.1135 -1.0935 -0.0188 0.0144 0.4829 0.6771 1.0588 1.2182 1.3566 1.8075 2.1302 2.4922 3.1712 3.1934 4.9722 4.9785 9.1796 9.2271 9.8351 9.8704 10.5636 10.5916 13.0253 13.1439 k = 0.4086 0.4470-0.0000 ( 1698 PWs) bands (ev): -12.4467 -12.4462 -3.9768 -3.9716 -1.1091 -1.0889 -0.0073 0.0274 0.4657 0.6611 1.0638 1.2332 1.3558 1.8186 2.1114 2.4925 3.1551 3.1778 4.9702 4.9767 9.2534 9.3065 9.8525 9.8928 10.5271 10.5574 12.8986 13.0090 k = 0.4032 0.4563-0.0000 ( 1696 PWs) bands (ev): -12.4450 -12.4446 -3.9759 -3.9706 -1.1047 -1.0844 0.0047 0.0409 0.4480 0.6436 1.0690 1.2486 1.3557 1.8251 2.0966 2.4932 3.1396 3.1628 4.9684 4.9753 9.3285 9.3880 9.8718 9.9180 10.4904 10.5230 12.7653 12.8677 k = 0.3978 0.4656-0.0000 ( 1692 PWs) bands (ev): -12.4434 -12.4429 -3.9749 -3.9698 -1.1001 -1.0800 0.0173 0.0547 0.4301 0.6250 1.0742 1.2641 1.3560 1.8260 2.0866 2.4942 3.1252 3.1484 4.9671 4.9742 9.4040 9.4707 9.8939 9.9466 10.4538 10.4886 12.6270 12.7217 k = 0.3925 0.4749-0.0000 ( 1696 PWs) bands (ev): -12.4418 -12.4413 -3.9739 -3.9689 -1.0954 -1.0758 0.0304 0.0687 0.4119 0.6055 1.0793 1.2798 1.3567 1.8207 2.0819 2.4955 3.1119 3.1349 4.9662 4.9734 9.4787 9.5532 9.9196 9.9792 10.4174 10.4544 12.4852 12.5729 k = 0.3871 0.4842-0.0000 ( 1697 PWs) bands (ev): -12.4402 -12.4398 -3.9730 -3.9682 -1.0908 -1.0717 0.0440 0.0828 0.3934 0.5853 1.0843 1.2956 1.3577 1.8099 2.0820 2.4971 3.0999 3.1225 4.9657 4.9731 9.5512 9.6333 9.9508 10.0169 10.3818 10.4207 12.3411 12.4226 k = 0.3817 0.4935-0.0000 ( 1709 PWs) bands (ev): -12.4387 -12.4383 -3.9721 -3.9675 -1.0862 -1.0680 0.0579 0.0969 0.3749 0.5648 1.0890 1.3112 1.3590 1.7944 2.0858 2.4990 3.0894 3.1112 4.9658 4.9731 9.6200 9.7079 9.9903 10.0603 10.3476 10.3875 12.1961 12.2722 k = 0.3763 0.5029-0.0000 ( 1705 PWs) bands (ev): -12.4373 -12.4370 -3.9711 -3.9668 -1.0817 -1.0645 0.0723 0.1109 0.3565 0.5445 1.0934 1.3265 1.3605 1.7759 2.0920 2.5009 3.0805 3.1012 4.9663 4.9735 9.6836 9.7731 10.0416 10.1090 10.3164 10.3555 12.0515 12.1231 k = 0.3710 0.5122-0.0000 ( 1707 PWs) bands (ev): -12.4360 -12.4357 -3.9702 -3.9663 -1.0773 -1.0615 0.0870 0.1244 0.3382 0.5245 1.0974 1.3412 1.3623 1.7557 2.0992 2.5027 3.0733 3.0926 4.9673 4.9743 9.7408 9.8260 10.1065 10.1583 10.2934 10.3247 11.9085 11.9765 k = 0.3656 0.5215-0.0000 ( 1703 PWs) bands (ev): -12.4348 -12.4345 -3.9693 -3.9658 -1.0732 -1.0588 0.1019 0.1372 0.3203 0.5055 1.1008 1.3550 1.3644 1.7350 2.1066 2.5044 3.0678 3.0852 4.9688 4.9754 9.7916 9.8675 10.1828 10.1875 10.2962 10.2990 11.7687 11.8339 k = 0.3602 0.5308-0.0000 ( 1703 PWs) bands (ev): -12.4338 -12.4335 -3.9685 -3.9655 -1.0692 -1.0567 0.1168 0.1490 0.3029 0.4878 1.1037 1.3668 1.3674 1.7150 2.1134 2.5059 3.0640 3.0792 4.9707 4.9768 9.8361 9.9000 10.1790 10.2514 10.2856 10.3493 11.6338 11.6972 k = 0.3548 0.5401-0.0000 ( 1699 PWs) bands (ev): -12.4328 -12.4326 -3.9678 -3.9652 -1.0656 -1.0551 0.1317 0.1593 0.2862 0.4721 1.1061 1.3697 1.3778 1.6967 2.1192 2.5072 3.0617 3.0744 4.9728 4.9782 9.8752 9.9258 10.1558 10.2382 10.3629 10.4186 11.5063 11.5691 k = 0.3495 0.5494-0.0000 ( 1695 PWs) bands (ev): -12.4321 -12.4319 -3.9671 -3.9651 -1.0623 -1.0541 0.1461 0.1675 0.2708 0.4590 1.1078 1.3731 1.3857 1.6811 2.1238 2.5081 3.0607 3.0706 4.9751 4.9795 9.9092 9.9461 10.1304 10.2174 10.4498 10.4906 11.3898 11.4535 k = 0.3441 0.5587-0.0000 ( 1695 PWs) bands (ev): -12.4315 -12.4314 -3.9665 -3.9651 -1.0595 -1.0537 0.1594 0.1733 0.2573 0.4491 1.1090 1.3771 1.3901 1.6693 2.1270 2.5086 3.0609 3.0677 4.9774 4.9806 9.9381 9.9609 10.1069 10.2004 10.5292 10.5554 11.2907 11.3571 k = 0.3387 0.5680-0.0000 ( 1699 PWs) bands (ev): -12.4312 -12.4311 -3.9660 -3.9653 -1.0571 -1.0541 0.1700 0.1760 0.2473 0.4430 1.1096 1.3817 1.3906 1.6620 2.1289 2.5089 3.0619 3.0654 4.9793 4.9810 9.9597 9.9691 10.0890 10.1893 10.5894 10.6012 11.2204 11.2905 k = 0.3333 0.5774-0.0000 ( 1701 PWs) bands (ev): -12.4310 -12.4310 -3.9656 -3.9656 -1.0553 -1.0553 0.1755 0.1755 0.2434 0.4409 1.1098 1.3870 1.3870 1.6596 2.1295 2.5090 3.0636 3.0636 4.9807 4.9807 9.9699 9.9699 10.0819 10.1855 10.6152 10.6152 11.1942 11.2664 k = 0.3333 0.5774-0.0000 ( 1701 PWs) bands (ev): -12.4310 -12.4310 -3.9656 -3.9656 -1.0553 -1.0553 0.1755 0.1755 0.2434 0.4409 1.1098 1.3870 1.3870 1.6596 2.1295 2.5090 3.0636 3.0636 4.9807 4.9807 9.9699 9.9699 10.0819 10.1855 10.6152 10.6152 11.1942 11.2664 k = 0.3280 0.5680-0.0000 ( 1697 PWs) bands (ev): -12.4312 -12.4311 -3.9660 -3.9652 -1.0572 -1.0540 0.1719 0.1741 0.2474 0.4429 1.1097 1.3795 1.3930 1.6618 2.1290 2.5090 3.0618 3.0654 4.9790 4.9811 9.9634 9.9661 10.0888 10.1892 10.5928 10.5995 11.2199 11.2896 k = 0.3226 0.5587-0.0000 ( 1695 PWs) bands (ev): -12.4316 -12.4314 -3.9666 -3.9650 -1.0600 -1.0535 0.1657 0.1676 0.2576 0.4486 1.1092 1.3688 1.3997 1.6682 2.1275 2.5089 3.0599 3.0672 4.9757 4.9801 9.9501 9.9525 10.1053 10.1991 10.5433 10.5534 11.2871 11.3513 k = 0.3172 0.5494-0.0000 ( 1703 PWs) bands (ev): -12.4322 -12.4320 -3.9674 -3.9650 -1.0638 -1.0536 0.1573 0.1587 0.2712 0.4575 1.1087 1.3559 1.4072 1.6778 2.1254 2.5089 3.0575 3.0687 4.9703 4.9774 9.9318 9.9348 10.1255 10.2133 10.4807 10.4940 11.3798 11.4380 k = 0.3118 0.5401-0.0000 ( 1703 PWs) bands (ev): -12.4332 -12.4329 -3.9683 -3.9651 -1.0684 -1.0545 0.1475 0.1493 0.2864 0.4689 1.1081 1.3415 1.4154 1.6898 2.1228 2.5090 3.0546 3.0696 4.9623 4.9724 9.9099 9.9165 10.1451 10.2299 10.4166 10.4337 11.4869 11.5402 k = 0.3065 0.5308-0.0000 ( 1703 PWs) bands (ev): -12.4344 -12.4340 -3.9694 -3.9653 -1.0740 -1.0562 0.1369 0.1403 0.3025 0.4823 1.1077 1.3264 1.4243 1.7035 2.1201 2.5095 3.0508 3.0697 4.9512 4.9646 9.8855 9.8988 10.1596 10.2458 10.3602 10.3806 11.6027 11.6521 k = 0.3011 0.5215-0.0000 ( 1703 PWs) bands (ev): -12.4359 -12.4354 -3.9707 -3.9656 -1.0806 -1.0588 0.1260 0.1321 0.3191 0.4972 1.1075 1.3112 1.4339 1.7182 2.1175 2.5103 3.0460 3.0688 4.9366 4.9535 9.8596 9.8829 10.1608 10.2538 10.3222 10.3443 11.7242 11.7707 k = 0.2957 0.5122-0.0000 ( 1703 PWs) bands (ev): -12.4376 -12.4371 -3.9722 -3.9661 -1.0881 -1.0623 0.1153 0.1249 0.3359 0.5131 1.1077 1.2963 1.4442 1.7335 2.1152 2.5115 3.0401 3.0667 4.9178 4.9386 9.8334 9.8693 10.1416 10.2425 10.3114 10.3373 11.8497 11.8940 k = 0.2903 0.5029-0.0000 ( 1699 PWs) bands (ev): -12.4397 -12.4391 -3.9739 -3.9668 -1.0967 -1.0668 0.1050 0.1189 0.3528 0.5299 1.1083 1.2821 1.4553 1.7488 2.1137 2.5133 3.0329 3.0634 4.8947 4.9195 9.8083 9.8588 10.1088 10.2196 10.3216 10.3518 11.9780 12.0208 k = 0.2849 0.4935-0.0000 ( 1695 PWs) bands (ev): -12.4421 -12.4414 -3.9757 -3.9676 -1.1062 -1.0722 0.0954 0.1142 0.3697 0.5472 1.1095 1.2687 1.4670 1.7638 2.1131 2.5156 3.0244 3.0588 4.8667 4.8957 9.7856 9.8522 10.0737 10.1986 10.3419 10.3739 12.1086 12.1505 k = 0.2796 0.4842-0.0000 ( 1695 PWs) bands (ev): -12.4448 -12.4441 -3.9777 -3.9687 -1.1168 -1.0786 0.0867 0.1109 0.3866 0.5648 1.1113 1.2564 1.4795 1.7782 2.1137 2.5184 3.0145 3.0529 4.8336 4.8670 9.7667 9.8502 10.0416 10.1833 10.3666 10.3991 12.2409 12.2825 k = 0.2742 0.4749-0.0000 ( 1691 PWs) bands (ev): -12.4479 -12.4470 -3.9799 -3.9699 -1.1283 -1.0861 0.0790 0.1091 0.4033 0.5826 1.1138 1.2453 1.4927 1.7916 2.1158 2.5219 3.0033 3.0456 4.7953 4.8332 9.7527 9.8535 10.0145 10.1744 10.3935 10.4257 12.3745 12.4164 k = 0.2688 0.4656-0.0000 ( 1695 PWs) bands (ev): -12.4512 -12.4503 -3.9824 -3.9712 -1.1407 -1.0945 0.0725 0.1088 0.4199 0.6004 1.1171 1.2355 1.5066 1.8039 2.1196 2.5260 2.9906 3.0369 4.7518 4.7942 9.7442 9.8625 9.9928 10.1718 10.4217 10.4533 12.5091 12.5519 k = 0.2634 0.4563-0.0000 ( 1693 PWs) bands (ev): -12.4549 -12.4539 -3.9849 -3.9728 -1.1541 -1.1040 0.0673 0.1100 0.4363 0.6180 1.1212 1.2270 1.5213 1.8147 2.1252 2.5306 2.9765 3.0270 4.7030 4.7500 9.7415 9.8772 9.9771 10.1755 10.4507 10.4815 12.6445 12.6888 k = 0.2581 0.4470-0.0000 ( 1685 PWs) bands (ev): -12.4589 -12.4578 -3.9876 -3.9745 -1.1684 -1.1145 0.0634 0.1128 0.4524 0.6355 1.1261 1.2199 1.5367 1.8241 2.1329 2.5359 2.9611 3.0158 4.6492 4.7007 9.7446 9.8962 9.9687 10.1854 10.4803 10.5104 12.7803 12.8268 k = 0.2527 0.4377-0.0000 ( 1685 PWs) bands (ev): -12.4632 -12.4620 -3.9906 -3.9764 -1.1835 -1.1260 0.0609 0.1173 0.4683 0.6527 1.1319 1.2142 1.5529 1.8319 2.1425 2.5416 2.9444 3.0035 4.5907 4.6467 9.7530 9.9141 9.9725 10.2013 10.5101 10.5396 12.9161 12.9657 k = 0.2473 0.4284-0.0000 ( 1685 PWs) bands (ev): -12.4678 -12.4665 -3.9937 -3.9785 -1.1993 -1.1385 0.0597 0.1233 0.4839 0.6695 1.1386 1.2097 1.5699 1.8382 2.1540 2.5479 2.9263 2.9900 4.5278 4.5882 9.7662 9.9233 9.9959 10.2234 10.5403 10.5693 13.0515 13.1053 k = 0.2419 0.4190-0.0000 ( 1681 PWs) bands (ev): -12.4727 -12.4713 -3.9969 -3.9808 -1.2159 -1.1519 0.0600 0.1310 0.4992 0.6859 1.1462 1.2066 1.5876 1.8430 2.1674 2.5546 2.9070 2.9756 4.4610 4.5257 9.7835 9.9268 10.0351 10.2516 10.5708 10.5995 13.1861 13.2455 k = 0.2366 0.4097-0.0000 ( 1681 PWs) bands (ev): -12.4778 -12.4764 -4.0004 -3.9833 -1.2332 -1.1662 0.0617 0.1402 0.5141 0.7017 1.1546 1.2047 1.6062 1.8466 2.1823 2.5616 2.8866 2.9602 4.3908 4.4597 9.8040 9.9299 10.0839 10.2859 10.6014 10.6302 13.3193 13.3861 k = 0.2312 0.4004-0.0000 ( 1683 PWs) bands (ev): -12.4833 -12.4818 -4.0040 -3.9860 -1.2511 -1.1814 0.0647 0.1511 0.5286 0.7169 1.1640 1.2039 1.6255 1.8490 2.1986 2.5690 2.8650 2.9440 4.3178 4.3908 9.8270 9.9345 10.1396 10.3261 10.6323 10.6616 13.4500 13.5268 k = 0.2258 0.3911-0.0000 ( 1681 PWs) bands (ev): -12.4890 -12.4875 -4.0077 -3.9889 -1.2696 -1.1973 0.0692 0.1635 0.5428 0.7315 1.1743 1.2042 1.6457 1.8505 2.2161 2.5764 2.8424 2.9270 4.2424 4.3194 9.8518 9.9412 10.2007 10.3714 10.6636 10.6938 13.5769 13.6675 k = 0.2204 0.3818-0.0000 ( 1679 PWs) bands (ev): -12.4950 -12.4934 -4.0115 -3.9919 -1.2886 -1.2141 0.0749 0.1775 0.5565 0.7454 1.1853 1.2054 1.6666 1.8512 2.2346 2.5838 2.8190 2.9094 4.1654 4.2463 9.8780 9.9502 10.2659 10.4212 10.6952 10.7271 13.6982 13.8077 k = 0.2151 0.3725-0.0000 ( 1689 PWs) bands (ev): -12.5013 -12.4996 -4.0156 -3.9951 -1.3079 -1.2315 0.0819 0.1929 0.5698 0.7587 1.1972 1.2074 1.6882 1.8512 2.2538 2.5909 2.7950 2.8912 4.0873 4.1719 9.9052 9.9612 10.3342 10.4742 10.7275 10.7621 13.8107 13.9469 k = 0.2097 0.3632-0.0000 ( 1689 PWs) bands (ev): -12.5078 -12.5060 -4.0197 -3.9985 -1.3277 -1.2495 0.0901 0.2098 0.5826 0.7712 1.2098 1.2101 1.7106 1.8506 2.2737 2.5972 2.7707 2.8726 4.0088 4.0969 9.9334 9.9744 10.4043 10.5290 10.7607 10.7994 13.9108 14.0842 k = 0.2043 0.3539-0.0000 ( 1689 PWs) bands (ev): -12.5145 -12.5127 -4.0239 -4.0020 -1.3477 -1.2681 0.0995 0.2282 0.5949 0.7830 1.2133 1.2231 1.7336 1.8495 2.2940 2.6018 2.7470 2.8537 3.9304 4.0218 9.9624 9.9897 10.4747 10.5837 10.7954 10.8398 13.9942 14.2176 k = 0.1989 0.3445-0.0000 ( 1685 PWs) bands (ev): -12.5214 -12.5195 -4.0281 -4.0057 -1.3680 -1.2872 0.1099 0.2479 0.6066 0.7941 1.2168 1.2370 1.7574 1.8480 2.3147 2.6031 2.7255 2.8344 3.8527 3.9472 9.9923 10.0071 10.5440 10.6364 10.8322 10.8842 14.0582 14.3408 k = 0.1935 0.3352-0.0000 ( 1689 PWs) bands (ev): -12.5285 -12.5265 -4.0325 -4.0095 -1.3884 -1.3067 0.1214 0.2689 0.6179 0.8045 1.2206 1.2514 1.7817 1.8460 2.3356 2.5984 2.7087 2.8151 3.7762 3.8735 10.0230 10.0263 10.6102 10.6854 10.8720 10.9331 14.1032 14.4349 k = 0.1882 0.3259-0.0000 ( 1681 PWs) bands (ev): -12.5357 -12.5337 -4.0370 -4.0134 -1.4089 -1.3265 0.1337 0.2911 0.6285 0.8143 1.2243 1.2662 1.8066 1.8437 2.3567 2.5850 2.6992 2.7957 3.7016 3.8013 10.0475 10.0547 10.6716 10.7299 10.9159 10.9866 14.1324 14.4775 k = 0.1828 0.3166-0.0000 ( 1687 PWs) bands (ev): -12.5431 -12.5411 -4.0415 -4.0175 -1.4294 -1.3467 0.1468 0.3144 0.6385 0.8234 1.2279 1.2813 1.8320 1.8410 2.3779 2.5629 2.6972 2.7764 3.6292 3.7311 10.0704 10.0871 10.7265 10.7696 10.9645 11.0436 14.1493 14.4853 k = 0.1774 0.3073-0.0000 ( 1683 PWs) bands (ev): -12.5506 -12.5485 -4.0460 -4.0217 -1.4500 -1.3671 0.1607 0.3388 0.6479 0.8319 1.2311 1.2967 1.8381 1.8577 2.3992 2.5344 2.7002 2.7573 3.5596 3.6631 10.0951 10.1206 10.7746 10.8050 11.0177 11.1028 14.1569 14.4778 k = 0.1720 0.2980-0.0000 ( 1683 PWs) bands (ev): -12.5582 -12.5561 -4.0506 -4.0260 -1.4704 -1.3876 0.1751 0.3642 0.6566 0.8398 1.2336 1.3122 1.8348 1.8837 2.4204 2.5017 2.7062 2.7386 3.4931 3.5978 10.1213 10.1551 10.8161 10.8369 11.0742 11.1626 14.1572 14.4611 k = 0.1667 0.2887-0.0000 ( 1687 PWs) bands (ev): -12.5659 -12.5638 -4.0552 -4.0303 -1.4907 -1.4082 0.1900 0.3904 0.6645 0.8472 1.2354 1.3277 1.8312 1.9099 2.4415 2.4661 2.7138 2.7204 3.4301 3.5355 10.1491 10.1904 10.8523 10.8658 11.1322 11.2214 14.1514 14.4376 k = 0.1613 0.2794-0.0000 ( 1687 PWs) bands (ev): -12.5736 -12.5715 -4.0599 -4.0348 -1.5108 -1.4289 0.2052 0.4174 0.6717 0.8541 1.2363 1.3431 1.8274 1.9359 2.4287 2.4625 2.7029 2.7223 3.3709 3.4764 10.1783 10.2268 10.8843 10.8924 11.1900 11.2780 14.1406 14.4085 k = 0.1559 0.2701-0.0000 ( 1687 PWs) bands (ev): -12.5813 -12.5792 -4.0645 -4.0393 -1.5307 -1.4495 0.2206 0.4451 0.6780 0.8606 1.2360 1.3582 1.8234 1.9616 2.3902 2.4834 2.6863 2.7313 3.3155 3.4207 10.2089 10.2642 10.9131 10.9170 11.2461 11.3312 14.1254 14.3746 k = 0.1505 0.2607-0.0000 ( 1687 PWs) bands (ev): -12.5891 -12.5870 -4.0690 -4.0439 -1.5502 -1.4700 0.2361 0.4734 0.6835 0.8667 1.2344 1.3729 1.8194 1.9864 2.3514 2.5040 2.6706 2.7406 3.2642 3.3685 10.2408 10.3024 10.9395 10.9399 11.2993 11.3805 14.1065 14.3370 k = 0.1452 0.2514-0.0000 ( 1691 PWs) bands (ev): -12.5969 -12.5948 -4.0736 -4.0485 -1.5695 -1.4904 0.2515 0.5020 0.6880 0.8724 1.2314 1.3870 1.8154 2.0095 2.3136 2.5245 2.6561 2.7501 3.2168 3.3198 10.2739 10.3415 10.9613 10.9638 11.3487 11.4249 14.0846 14.2964 k = 0.1398 0.2421-0.0000 ( 1687 PWs) bands (ev): -12.6046 -12.6025 -4.0781 -4.0531 -1.5883 -1.5106 0.2667 0.5311 0.6915 0.8778 1.2269 1.4005 1.8115 2.0295 2.2787 2.5446 2.6429 2.7596 3.1734 3.2748 10.3080 10.3815 10.9815 10.9866 11.3939 11.4643 14.0602 14.2538 k = 0.1344 0.2328-0.0000 ( 1691 PWs) bands (ev): -12.6123 -12.6102 -4.0825 -4.0578 -1.6067 -1.5305 0.2816 0.5602 0.6939 0.8829 1.2210 1.4131 1.8078 2.0437 2.2495 2.5644 2.6312 2.7691 3.1337 3.2333 10.3431 10.4222 11.0004 11.0079 11.4344 11.4983 14.0338 14.2099 k = 0.1290 0.2235-0.0000 ( 1687 PWs) bands (ev): -12.6199 -12.6178 -4.0869 -4.0624 -1.6246 -1.5502 0.2960 0.5894 0.6952 0.8878 1.2137 1.4247 1.8044 2.0480 2.2308 2.5835 2.6213 2.7785 3.0978 3.1952 10.3790 10.4635 11.0182 11.0280 11.4700 11.5267 14.0061 14.1654 k = 0.1237 0.2142-0.0000 ( 1689 PWs) bands (ev): -12.6273 -12.6253 -4.0911 -4.0670 -1.6420 -1.5694 0.3098 0.6184 0.6953 0.8925 1.2051 1.4350 1.8015 2.0392 2.2260 2.5995 2.6157 2.7877 3.0652 3.1604 10.4155 10.5053 11.0348 11.0469 11.5005 11.5497 13.9776 14.1211 k = 0.1183 0.2049-0.0000 ( 1693 PWs) bands (ev): -12.6347 -12.6327 -4.0953 -4.0716 -1.6589 -1.5883 0.3228 0.6468 0.6944 0.8970 1.1956 1.4438 1.7990 2.0191 2.2339 2.6008 2.6259 2.7968 3.0360 3.1288 10.4526 10.5476 11.0504 11.0648 11.5260 11.5672 13.9487 14.0774 k = 0.1129 0.1956-0.0000 ( 1703 PWs) bands (ev): -12.6419 -12.6399 -4.0994 -4.0762 -1.6752 -1.6068 0.3350 0.6726 0.6943 0.9013 1.1853 1.4508 1.7970 1.9927 2.2498 2.5960 2.6433 2.8056 3.0098 3.1002 10.4900 10.5901 11.0651 11.0818 11.5466 11.5796 13.9198 14.0348 k = 0.1075 0.1862-0.0000 ( 1691 PWs) bands (ev): -12.6489 -12.6470 -4.1032 -4.0806 -1.6908 -1.6247 0.3464 0.6821 0.7087 0.9056 1.1747 1.4559 1.7956 1.9642 2.2702 2.5918 2.6612 2.8141 2.9865 3.0744 10.5278 10.6329 11.0788 11.0980 11.5625 11.5871 13.8913 13.9937 k = 0.1022 0.1769-0.0000 ( 1683 PWs) bands (ev): -12.6557 -12.6538 -4.1070 -4.0850 -1.7058 -1.6422 0.3568 0.6780 0.7343 0.9097 1.1641 1.4588 1.7947 1.9362 2.2926 2.5887 2.6787 2.8222 2.9660 3.0512 10.5657 10.6756 11.0917 11.1134 11.5739 11.5902 13.8635 13.9544 k = 0.0968 0.1676-0.0000 ( 1683 PWs) bands (ev): -12.6623 -12.6605 -4.1106 -4.0893 -1.7201 -1.6591 0.3661 0.6710 0.7604 0.9137 1.1539 1.4593 1.7942 1.9102 2.3159 2.5866 2.6957 2.8298 2.9481 3.0305 10.6034 10.7181 11.1036 11.1280 11.5812 11.5891 13.8365 13.9169 k = 0.0914 0.1583-0.0000 ( 1687 PWs) bands (ev): -12.6687 -12.6670 -4.1140 -4.0936 -1.7336 -1.6753 0.3743 0.6622 0.7858 0.9177 1.1445 1.4571 1.7942 1.8870 2.3395 2.5857 2.7121 2.8366 2.9330 3.0121 10.6406 10.7601 11.1147 11.1419 11.5845 11.5847 13.8105 13.8814 k = 0.0860 0.1490-0.0000 ( 1691 PWs) bands (ev): -12.6748 -12.6731 -4.1173 -4.0977 -1.7465 -1.6910 0.3816 0.6518 0.8101 0.9215 1.1362 1.4523 1.7946 1.8671 2.3628 2.5856 2.7278 2.8423 2.9207 2.9959 10.6774 10.8015 11.1251 11.1552 11.5768 11.5848 13.7856 13.8481 k = 0.0806 0.1397-0.0000 ( 1691 PWs) bands (ev): -12.6806 -12.6790 -4.1204 -4.1017 -1.7585 -1.7060 0.3878 0.6400 0.8329 0.9252 1.1295 1.4450 1.7954 1.8508 2.3857 2.5863 2.7427 2.8464 2.9115 2.9817 10.7135 10.8419 11.1348 11.1680 11.5666 11.5821 13.7620 13.8169 k = 0.0753 0.1304-0.0000 ( 1691 PWs) bands (ev): -12.6862 -12.6847 -4.1232 -4.1055 -1.7698 -1.7203 0.3931 0.6270 0.8541 0.9289 1.1246 1.4355 1.7964 1.8378 2.4078 2.5876 2.7565 2.8483 2.9060 2.9695 10.7486 10.8810 11.1440 11.1802 11.5543 11.5769 13.7396 13.7878 k = 0.0699 0.1211-0.0000 ( 1695 PWs) bands (ev): -12.6914 -12.6900 -4.1259 -4.1092 -1.7803 -1.7339 0.3975 0.6130 0.8734 0.9323 1.1218 1.4241 1.7976 1.8278 2.4290 2.5893 2.7693 2.8478 2.9041 2.9592 10.7824 10.9184 11.1529 11.1920 11.5406 11.5696 13.7185 13.7608 k = 0.0645 0.1117-0.0000 ( 1699 PWs) bands (ev): -12.6963 -12.6950 -4.1284 -4.1127 -1.7899 -1.7467 0.4012 0.5983 0.8905 0.9356 1.1212 1.4113 1.7989 1.8206 2.4493 2.5914 2.7808 2.8453 2.9052 2.9508 10.8149 10.9534 11.1618 11.2034 11.5259 11.5607 13.6988 13.7358 k = 0.0591 0.1024-0.0000 ( 1699 PWs) bands (ev): -12.7009 -12.6997 -4.1306 -4.1161 -1.7986 -1.7588 0.4043 0.5832 0.9053 0.9388 1.1231 1.3975 1.8004 1.8155 2.4683 2.5936 2.7909 2.8418 2.9083 2.9442 10.8457 10.9854 11.1712 11.2145 11.5108 11.5507 13.6804 13.7128 k = 0.0538 0.0931-0.0000 ( 1699 PWs) bands (ev): -12.7051 -12.7040 -4.1326 -4.1192 -1.8065 -1.7701 0.4069 0.5678 0.9178 0.9417 1.1272 1.3830 1.8019 1.8122 2.4862 2.5959 2.7995 2.8379 2.9125 2.9394 10.8747 11.0135 11.1815 11.2252 11.4957 11.5397 13.6634 13.6916 k = 0.0484 0.0838-0.0000 ( 1697 PWs) bands (ev): -12.7089 -12.7079 -4.1343 -4.1222 -1.8135 -1.7805 0.4093 0.5525 0.9280 0.9444 1.1336 1.3682 1.8034 1.8102 2.5029 2.5980 2.8064 2.8343 2.9170 2.9363 10.9018 11.0369 11.1934 11.2357 11.4811 11.5283 13.6478 13.6723 k = 0.0430 0.0745-0.0000 ( 1701 PWs) bands (ev): -12.7124 -12.7115 -4.1358 -4.1249 -1.8196 -1.7901 0.4115 0.5374 0.9361 0.9468 1.1420 1.3534 1.8048 1.8092 2.5182 2.5999 2.8118 2.8310 2.9217 2.9348 10.9267 11.0548 11.2073 11.2458 11.4673 11.5166 13.6337 13.6548 k = 0.0376 0.0652-0.0000 ( 1701 PWs) bands (ev): -12.7155 -12.7147 -4.1371 -4.1275 -1.8248 -1.7989 0.4139 0.5228 0.9423 0.9490 1.1519 1.3386 1.8062 1.8089 2.5322 2.6014 2.8157 2.8282 2.9261 2.9345 10.9495 11.0672 11.2230 11.2555 11.4549 11.5049 13.6211 13.6392 k = 0.0323 0.0559-0.0000 ( 1701 PWs) bands (ev): -12.7182 -12.7175 -4.1381 -4.1298 -1.8291 -1.8067 0.4164 0.5088 0.9470 0.9510 1.1630 1.3240 1.8075 1.8090 2.5448 2.6025 2.8183 2.8260 2.9302 2.9353 10.9701 11.0746 11.2395 11.2647 11.4441 11.4933 13.6101 13.6253 k = 0.0269 0.0466-0.0000 ( 1705 PWs) bands (ev): -12.7205 -12.7199 -4.1388 -4.1319 -1.8324 -1.8137 0.4194 0.4957 0.9505 0.9526 1.1750 1.3097 1.8086 1.8094 2.5560 2.6029 2.8198 2.8242 2.9338 2.9366 10.9887 11.0778 11.2558 11.2733 11.4353 11.4820 13.6008 13.6133 k = 0.0215 0.0372-0.0000 ( 1717 PWs) bands (ev): -12.7223 -12.7218 -4.1394 -4.1338 -1.8348 -1.8198 0.4229 0.4835 0.9530 0.9540 1.1877 1.2955 1.8095 1.8099 2.5659 2.6027 2.8207 2.8228 2.9369 2.9382 11.0053 11.0776 11.2706 11.2811 11.4290 11.4708 13.5931 13.6030 k = 0.0161 0.0279-0.0000 ( 1717 PWs) bands (ev): -12.7238 -12.7234 -4.1396 -4.1354 -1.8362 -1.8250 0.4271 0.4722 0.9547 0.9551 1.2007 1.2816 1.8102 1.8104 2.5746 2.6016 2.8210 2.8219 2.9393 2.9399 11.0200 11.0748 11.2828 11.2878 11.4255 11.4603 13.5874 13.5948 k = 0.0108 0.0186-0.0000 ( 1717 PWs) bands (ev): -12.7248 -12.7245 -4.1396 -4.1368 -1.8367 -1.8292 0.4321 0.4621 0.9558 0.9559 1.2139 1.2679 1.8108 1.8108 2.5819 2.5997 2.8211 2.8213 2.9411 2.9412 11.0331 11.0698 11.2916 11.2933 11.4253 11.4503 13.5837 13.5886 k = 0.0054 0.0093-0.0000 ( 1725 PWs) bands (ev): -12.7253 -12.7252 -4.1393 -4.1379 -1.8363 -1.8325 0.4380 0.4530 0.9564 0.9564 1.2272 1.2542 1.8111 1.8111 2.5880 2.5969 2.8210 2.8211 2.9421 2.9421 11.0446 11.0630 11.2967 11.2970 11.4281 11.4413 13.5818 13.5843 k = 0.0000 0.0000 0.0000 ( 1725 PWs) bands (ev): -12.7255 -12.7255 -4.1387 -4.1387 -1.8348 -1.8348 0.4450 0.4450 0.9566 0.9566 1.2407 1.2407 1.8112 1.8112 2.5930 2.5930 2.8210 2.8210 2.9424 2.9424 11.0546 11.0546 11.2983 11.2983 11.4336 11.4336 13.5820 13.5820 k = 0.0000 0.0000 0.0000 ( 1725 PWs) bands (ev): -12.7255 -12.7255 -4.1387 -4.1387 -1.8348 -1.8348 0.4450 0.4450 0.9566 0.9566 1.2407 1.2407 1.8112 1.8112 2.5930 2.5930 2.8210 2.8210 2.9424 2.9424 11.0546 11.0546 11.2983 11.2983 11.4336 11.4336 13.5820 13.5820 k = 0.0000 0.0000 0.0108 ( 1707 PWs) bands (ev): -12.7252 -12.7252 -4.1448 -4.1448 -1.8269 -1.8269 0.4443 0.4443 0.9550 0.9550 1.2388 1.2388 1.8099 1.8099 2.5972 2.5972 2.8210 2.8210 2.9469 2.9469 11.0498 11.0498 11.2945 11.2945 11.4289 11.4289 13.5813 13.5813 k = 0.0000 0.0000 0.0215 ( 1707 PWs) bands (ev): -12.7243 -12.7243 -4.1633 -4.1633 -1.8036 -1.8036 0.4424 0.4424 0.9503 0.9503 1.2332 1.2332 1.8063 1.8063 2.6097 2.6097 2.8210 2.8210 2.9602 2.9602 11.0353 11.0353 11.2829 11.2829 11.4143 11.4143 13.5783 13.5783 k = 0.0000 0.0000 0.0323 ( 1707 PWs) bands (ev): -12.7229 -12.7229 -4.1931 -4.1931 -1.7656 -1.7656 0.4391 0.4391 0.9426 0.9426 1.2242 1.2242 1.8004 1.8004 2.6302 2.6302 2.8211 2.8211 2.9818 2.9818 11.0115 11.0115 11.2639 11.2639 11.3903 11.3903 13.5727 13.5727 k = 0.0000 0.0000 0.0430 ( 1707 PWs) bands (ev): -12.7209 -12.7209 -4.2330 -4.2330 -1.7144 -1.7144 0.4345 0.4345 0.9320 0.9320 1.2123 1.2123 1.7928 1.7928 2.6580 2.6580 2.8211 2.8211 3.0113 3.0113 10.9786 10.9786 11.2374 11.2374 11.3575 11.3575 13.5638 13.5638 k = 0.0000 0.0000 0.0538 ( 1695 PWs) bands (ev): -12.7183 -12.7183 -4.2814 -4.2814 -1.6514 -1.6514 0.4286 0.4286 0.9186 0.9186 1.1981 1.1981 1.7839 1.7839 2.6927 2.6927 2.8212 2.8212 3.0480 3.0480 10.9373 10.9373 11.2040 11.2040 11.3164 11.3164 13.5509 13.5509 k = 0.0000 0.0000 0.0645 ( 1695 PWs) bands (ev): -12.7153 -12.7153 -4.3370 -4.3370 -1.5785 -1.5785 0.4214 0.4214 0.9027 0.9027 1.1821 1.1821 1.7742 1.7742 2.7334 2.7334 2.8213 2.8213 3.0911 3.0911 10.8882 10.8882 11.1638 11.1638 11.2678 11.2678 13.5331 13.5331 k = 0.0000 0.0000 0.0753 ( 1695 PWs) bands (ev): -12.7118 -12.7118 -4.3980 -4.3980 -1.4971 -1.4971 0.4130 0.4130 0.8846 0.8846 1.1651 1.1651 1.7640 1.7640 2.7795 2.7795 2.8214 2.8214 3.1398 3.1398 10.8320 10.8320 11.1173 11.1173 11.2122 11.2122 13.5103 13.5103 k = 0.0000 0.0000 0.0861 ( 1695 PWs) bands (ev): -12.7078 -12.7078 -4.4632 -4.4632 -1.4090 -1.4090 0.4035 0.4035 0.8645 0.8645 1.1475 1.1475 1.7537 1.7537 2.8215 2.8215 2.8301 2.8301 3.1933 3.1933 10.7696 10.7696 11.0651 11.0651 11.1506 11.1506 13.4821 13.4821 k = 0.0000 0.0000 0.0968 ( 1695 PWs) bands (ev): -12.7033 -12.7033 -4.5312 -4.5312 -1.3155 -1.3155 0.3929 0.3929 0.8428 0.8428 1.1299 1.1299 1.7436 1.7436 2.8216 2.8216 2.8847 2.8847 3.2510 3.2510 10.7018 10.7018 11.0075 11.0075 11.0834 11.0834 13.4489 13.4489 k = 0.0000 0.0000 0.1076 ( 1694 PWs) bands (ev): -12.6985 -12.6985 -4.6010 -4.6010 -1.2179 -1.2179 0.3814 0.3814 0.8197 0.8197 1.1127 1.1127 1.7340 1.7340 2.8217 2.8217 2.9424 2.9424 3.3120 3.3120 10.6295 10.6295 10.9453 10.9453 11.0115 11.0115 13.4110 13.4110 k = 0.0000 0.0000 0.1183 ( 1694 PWs) bands (ev): -12.6934 -12.6934 -4.6716 -4.6716 -1.1176 -1.1176 0.3690 0.3690 0.7956 0.7956 1.0963 1.0963 1.7249 1.7249 2.8218 2.8218 3.0027 3.0027 3.3759 3.3759 10.5536 10.5536 10.8790 10.8790 10.9355 10.9355 13.3690 13.3690 k = 0.0000 0.0000 0.1291 ( 1694 PWs) bands (ev): -12.6880 -12.6880 -4.7422 -4.7422 -1.0155 -1.0155 0.3560 0.3560 0.7709 0.7709 1.0810 1.0810 1.7165 1.7165 2.8220 2.8220 3.0649 3.0649 3.4418 3.4418 10.4749 10.4749 10.8093 10.8093 10.8560 10.8560 13.3238 13.3238 k = 0.0000 0.0000 0.1398 ( 1688 PWs) bands (ev): -12.6824 -12.6824 -4.8120 -4.8120 -0.9129 -0.9129 0.3427 0.3427 0.7458 0.7458 1.0669 1.0669 1.7087 1.7087 2.8221 2.8221 3.1286 3.1286 3.5094 3.5094 10.3944 10.3944 10.7367 10.7367 10.7737 10.7737 13.2762 13.2762 k = 0.0000 0.0000 0.1506 ( 1688 PWs) bands (ev): -12.6766 -12.6766 -4.8806 -4.8806 -0.8105 -0.8105 0.3292 0.3292 0.7206 0.7206 1.0542 1.0542 1.7016 1.7016 2.8223 2.8223 3.1930 3.1930 3.5779 3.5779 10.3128 10.3128 10.6621 10.6621 10.6892 10.6892 13.2269 13.2269 k = 0.0000 0.0000 0.1614 ( 1688 PWs) bands (ev): -12.6706 -12.6706 -4.9474 -4.9474 -0.7095 -0.7095 0.3159 0.3159 0.6957 0.6957 1.0430 1.0430 1.6952 1.6952 2.8224 2.8224 3.2577 3.2577 3.6469 3.6469 10.2311 10.2311 10.5861 10.5861 10.6033 10.6033 13.1767 13.1767 k = 0.0000 0.0000 0.1721 ( 1688 PWs) bands (ev): -12.6646 -12.6646 -5.0119 -5.0119 -0.6109 -0.6109 0.3031 0.3031 0.6712 0.6712 1.0334 1.0334 1.6894 1.6894 2.8226 2.8226 3.3221 3.3221 3.7157 3.7157 10.1499 10.1499 10.5094 10.5094 10.5165 10.5165 13.1264 13.1264 k = 0.0000 0.0000 0.1829 ( 1694 PWs) bands (ev): -12.6587 -12.6587 -5.0738 -5.0738 -0.5157 -0.5157 0.2913 0.2913 0.6473 0.6473 1.0253 1.0253 1.6842 1.6842 2.8227 2.8227 3.3858 3.3858 3.7840 3.7840 10.0702 10.0702 10.4297 10.4297 10.4328 10.4328 13.0767 13.0767 k = 0.0000 0.0000 0.1936 ( 1700 PWs) bands (ev): -12.6528 -12.6528 -5.1327 -5.1327 -0.4249 -0.4249 0.2810 0.2810 0.6244 0.6244 1.0188 1.0188 1.6796 1.6796 2.8229 2.8229 3.4481 3.4481 3.8510 3.8510 9.9926 9.9926 10.3434 10.3434 10.3569 10.3569 13.0282 13.0282 k = 0.0000 0.0000 0.2044 ( 1706 PWs) bands (ev): -12.6470 -12.6470 -5.1883 -5.1883 -0.3398 -0.3398 0.2727 0.2727 0.6025 0.6025 1.0138 1.0138 1.6755 1.6755 2.8230 2.8230 3.5086 3.5086 3.9162 3.9162 9.9179 9.9179 10.2584 10.2584 10.2826 10.2826 12.9814 12.9814 k = 0.0000 0.0000 0.2151 ( 1700 PWs) bands (ev): -12.6414 -12.6414 -5.2403 -5.2403 -0.2617 -0.2617 0.2673 0.2673 0.5818 0.5818 1.0103 1.0103 1.6719 1.6719 2.8232 2.8232 3.5669 3.5669 3.9792 3.9792 9.8469 9.8469 10.1755 10.1755 10.2106 10.2106 12.9370 12.9370 k = 0.0000 0.0000 0.2259 ( 1700 PWs) bands (ev): -12.6360 -12.6360 -5.2885 -5.2885 -0.1921 -0.1921 0.2657 0.2657 0.5626 0.5626 1.0083 1.0083 1.6687 1.6687 2.8233 2.8233 3.6223 3.6223 4.0393 4.0393 9.7802 9.7802 10.0955 10.0955 10.1416 10.1416 12.8952 12.8952 k = 0.0000 0.0000 0.2367 ( 1688 PWs) bands (ev): -12.6310 -12.6310 -5.3327 -5.3327 -0.1324 -0.1324 0.2688 0.2688 0.5448 0.5448 1.0076 1.0076 1.6659 1.6659 2.8234 2.8234 3.6743 3.6743 4.0960 4.0960 9.7187 9.7187 10.0192 10.0192 10.0764 10.0764 12.8564 12.8564 k = 0.0000 0.0000 0.2474 ( 1688 PWs) bands (ev): -12.6263 -12.6263 -5.3727 -5.3727 -0.0840 -0.0840 0.2774 0.2774 0.5286 0.5286 1.0082 1.0082 1.6635 1.6635 2.8236 2.8236 3.7224 3.7224 4.1486 4.1486 9.6626 9.6626 9.9472 9.9472 10.0156 10.0156 12.8210 12.8210 k = 0.0000 0.0000 0.2582 ( 1688 PWs) bands (ev): -12.6220 -12.6220 -5.4084 -5.4084 -0.0471 -0.0471 0.2914 0.2914 0.5142 0.5142 1.0098 1.0098 1.6615 1.6615 2.8237 2.8237 3.7663 3.7663 4.1967 4.1967 9.6127 9.6127 9.8806 9.8806 9.9601 9.9601 12.7892 12.7892 k = 0.0000 0.0000 0.2689 ( 1676 PWs) bands (ev): -12.6182 -12.6182 -5.4396 -5.4396 -0.0210 -0.0210 0.3096 0.3096 0.5015 0.5015 1.0122 1.0122 1.6597 1.6597 2.8238 2.8238 3.8053 3.8053 4.2397 4.2397 9.5693 9.5693 9.8200 9.8200 9.9104 9.9104 12.7613 12.7613 k = 0.0000 0.0000 0.2797 ( 1676 PWs) bands (ev): -12.6149 -12.6149 -5.4662 -5.4662 -0.0036 -0.0036 0.3299 0.3299 0.4906 0.4906 1.0152 1.0152 1.6583 1.6583 2.8238 2.8238 3.8392 3.8392 4.2770 4.2770 9.5328 9.5328 9.7664 9.7664 9.8671 9.8671 12.7374 12.7374 k = 0.0000 0.0000 0.2904 ( 1670 PWs) bands (ev): -12.6122 -12.6122 -5.4881 -5.4881 0.0073 0.0073 0.3497 0.3497 0.4817 0.4817 1.0184 1.0184 1.6572 1.6572 2.8239 2.8239 3.8674 3.8674 4.3083 4.3083 9.5032 9.5032 9.7207 9.7207 9.8309 9.8309 12.7176 12.7176 k = 0.0000 0.0000 0.3012 ( 1676 PWs) bands (ev): -12.6100 -12.6100 -5.5052 -5.5052 0.0139 0.0139 0.3669 0.3669 0.4747 0.4747 1.0213 1.0213 1.6563 1.6563 2.8240 2.8240 3.8897 3.8897 4.3330 4.3330 9.4805 9.4805 9.6838 9.6838 9.8021 9.8021 12.7021 12.7021 k = 0.0000 0.0000 0.3120 ( 1676 PWs) bands (ev): -12.6084 -12.6084 -5.5175 -5.5175 0.0177 0.0177 0.3801 0.3801 0.4697 0.4697 1.0238 1.0238 1.6556 1.6556 2.8240 2.8240 3.9058 3.9058 4.3510 4.3510 9.4646 9.4646 9.6566 9.6566 9.7813 9.7813 12.6910 12.6910 k = 0.0000 0.0000 0.3227 ( 1676 PWs) bands (ev): -12.6075 -12.6075 -5.5249 -5.5249 0.0196 0.0196 0.3883 0.3883 0.4666 0.4666 1.0254 1.0254 1.6553 1.6553 2.8240 2.8240 3.9156 3.9156 4.3619 4.3619 9.4553 9.4553 9.6399 9.6399 9.7687 9.7687 12.6843 12.6843 k = 0.0000 0.0000 0.3335 ( 1676 PWs) bands (ev): -12.6072 -12.6072 -5.5273 -5.5273 0.0201 0.0201 0.3911 0.3911 0.4656 0.4656 1.0260 1.0260 1.6552 1.6552 2.8240 2.8240 3.9189 3.9189 4.3655 4.3655 9.4522 9.4522 9.6343 9.6343 9.7645 9.7645 12.6821 12.6821 k = 0.0000 0.0000 0.3335 ( 1676 PWs) bands (ev): -12.6072 -12.6072 -5.5273 -5.5273 0.0201 0.0201 0.3911 0.3911 0.4656 0.4656 1.0260 1.0260 1.6552 1.6552 2.8240 2.8240 3.9189 3.9189 4.3655 4.3655 9.4522 9.4522 9.6343 9.6343 9.7645 9.7645 12.6821 12.6821 k = 0.0093 0.0053 0.3335 ( 1676 PWs) bands (ev): -12.6070 -12.6069 -5.5272 -5.5269 0.0153 0.0251 0.3734 0.4049 0.4667 0.4675 1.0140 1.0401 1.6552 1.6553 2.8242 2.8242 3.9157 3.9211 4.3651 4.3651 9.4463 9.4579 9.6274 9.6390 9.7633 9.7633 12.6838 12.6852 k = 0.0185 0.0107 0.3335 ( 1676 PWs) bands (ev): -12.6065 -12.6063 -5.5266 -5.5259 0.0107 0.0302 0.3535 0.4126 0.4692 0.4743 1.0042 1.0560 1.6555 1.6556 2.8248 2.8248 3.9115 3.9225 4.3638 4.3638 9.4399 9.4634 9.6182 9.6419 9.7596 9.7599 12.6902 12.6931 k = 0.0278 0.0160 0.3335 ( 1676 PWs) bands (ev): -12.6055 -12.6052 -5.5254 -5.5244 0.0060 0.0354 0.3327 0.4138 0.4722 0.4865 0.9970 1.0736 1.6559 1.6561 2.8257 2.8258 3.9065 3.9230 4.3617 4.3618 9.4326 9.4688 9.6063 9.6433 9.7537 9.7545 12.7015 12.7058 k = 0.0370 0.0214 0.3335 ( 1680 PWs) bands (ev): -12.6041 -12.6038 -5.5237 -5.5223 0.0013 0.0405 0.3115 0.4104 0.4754 0.5020 0.9925 1.0926 1.6563 1.6570 2.8271 2.8272 3.9005 3.9225 4.3587 4.3589 9.4240 9.4738 9.5918 9.6434 9.7455 9.7475 12.7174 12.7230 k = 0.0463 0.0267 0.3335 ( 1686 PWs) bands (ev): -12.6024 -12.6019 -5.5214 -5.5198 -0.0037 0.0451 0.2904 0.4044 0.4788 0.5188 0.9909 1.1129 1.6568 1.6582 2.8289 2.8290 3.8936 3.9212 4.3549 4.3553 9.4136 9.4777 9.5752 9.6427 9.7356 9.7392 12.7379 12.7449 k = 0.0556 0.0321 0.3335 ( 1686 PWs) bands (ev): -12.6002 -12.5997 -5.5186 -5.5166 -0.0091 0.0487 0.2701 0.3967 0.4825 0.5363 0.9923 1.1342 1.6574 1.6597 2.8311 2.8314 3.8858 3.9190 4.3503 4.3511 9.4005 9.4785 9.5582 9.6415 9.7242 9.7300 12.7630 12.7713 k = 0.0648 0.0374 0.3335 ( 1690 PWs) bands (ev): -12.5977 -12.5970 -5.5153 -5.5130 -0.0153 0.0506 0.2512 0.3879 0.4865 0.5537 0.9967 1.1564 1.6580 1.6617 2.8338 2.8342 3.8771 3.9159 4.3450 4.3462 9.3841 9.4717 9.5450 9.6405 9.7117 9.7201 12.7925 12.8020 k = 0.0741 0.0428 0.3335 ( 1688 PWs) bands (ev): -12.5948 -12.5940 -5.5115 -5.5089 -0.0223 0.0499 0.2349 0.3784 0.4909 0.5712 1.0043 1.1794 1.6586 1.6643 2.8370 2.8377 3.8676 3.9120 4.3390 4.3407 9.3637 9.4526 9.5403 9.6399 9.6985 9.7100 12.8263 12.8369 k = 0.0833 0.0481 0.3335 ( 1690 PWs) bands (ev): -12.5915 -12.5906 -5.5072 -5.5043 -0.0305 0.0453 0.2219 0.3683 0.4958 0.5885 1.0151 1.2029 1.6591 1.6675 2.8409 2.8417 3.8571 3.9073 4.3323 4.3348 9.3386 9.4224 9.5428 9.6405 9.6849 9.6997 12.8642 12.8759 k = 0.0926 0.0535 0.3335 ( 1694 PWs) bands (ev): -12.5878 -12.5869 -5.5024 -5.4993 -0.0400 0.0362 0.2131 0.3581 0.5015 0.6058 1.0289 1.2267 1.6596 1.6714 2.8453 2.8465 3.8458 3.9018 4.3250 4.3283 9.3086 9.3845 9.5490 9.6423 9.6710 9.6897 12.9061 12.9187 k = 0.1019 0.0588 0.3335 ( 1698 PWs) bands (ev): -12.5838 -12.5828 -5.4972 -5.4938 -0.0510 0.0222 0.2085 0.3477 0.5081 0.6229 1.0458 1.2507 1.6601 1.6764 2.8504 2.8519 3.8337 3.8954 4.3173 4.3215 9.2735 9.3409 9.5566 9.6457 9.6569 9.6802 12.9518 12.9653 k = 0.1111 0.0642 0.3335 ( 1698 PWs) bands (ev): -12.5795 -12.5784 -5.4915 -5.4878 -0.0637 0.0039 0.2075 0.3375 0.5158 0.6401 1.0656 1.2746 1.6606 1.6825 2.8562 2.8582 3.8209 3.8884 4.3091 4.3144 9.2332 9.2926 9.5643 9.6422 9.6513 9.6720 13.0011 13.0154 k = 0.1204 0.0695 0.3335 ( 1702 PWs) bands (ev): -12.5748 -12.5737 -5.4854 -5.4815 -0.0782 -0.0179 0.2088 0.3276 0.5248 0.6573 1.0882 1.2982 1.6610 1.6901 2.8627 2.8652 3.8073 3.8806 4.3005 4.3070 9.1881 9.2400 9.5704 9.6278 9.6582 9.6662 13.0538 13.0688 k = 0.1296 0.0748 0.3335 ( 1698 PWs) bands (ev): -12.5699 -12.5686 -5.4789 -5.4747 -0.0944 -0.0422 0.2117 0.3179 0.5351 0.6745 1.1136 1.3209 1.6615 1.6996 2.8701 2.8732 3.7930 3.8722 4.2916 4.2994 9.1384 9.1837 9.5733 9.6131 9.6644 9.6668 13.1098 13.1253 k = 0.1389 0.0802 0.3335 ( 1702 PWs) bands (ev): -12.5646 -12.5633 -5.4720 -5.4676 -0.1124 -0.0684 0.2152 0.3086 0.5470 0.6917 1.1415 1.3426 1.6621 1.7114 2.8784 2.8821 3.7782 3.8631 4.2824 4.2916 9.0843 9.1237 9.5716 9.5980 9.6679 9.6771 13.1687 13.1848 k = 0.1481 0.0855 0.3335 ( 1704 PWs) bands (ev): -12.5591 -12.5577 -5.4648 -5.4602 -0.1321 -0.0961 0.2186 0.2998 0.5603 0.7090 1.1717 1.3628 1.6631 1.7258 2.8876 2.8919 3.7628 3.8534 4.2731 4.2837 9.0263 9.0604 9.5652 9.5826 9.6766 9.6890 13.2304 13.2469 k = 0.1574 0.0909 0.3335 ( 1700 PWs) bands (ev): -12.5533 -12.5519 -5.4572 -5.4524 -0.1534 -0.1247 0.2217 0.2913 0.5753 0.7261 1.2039 1.3810 1.6646 1.7434 2.8977 2.9028 3.7469 3.8433 4.2637 4.2758 8.9645 8.9941 9.5553 9.5668 9.6896 9.7025 13.2947 13.3115 k = 0.1667 0.0962 0.3335 ( 1696 PWs) bands (ev): -12.5472 -12.5458 -5.4493 -5.4444 -0.1761 -0.1541 0.2241 0.2831 0.5917 0.7432 1.2377 1.3969 1.6669 1.7646 2.9088 2.9147 3.7307 3.8327 4.2543 4.2679 8.8993 8.9247 9.5430 9.5507 9.7056 9.7173 13.3612 13.3783 k = 0.1759 0.1016 0.3335 ( 1700 PWs) bands (ev): -12.5410 -12.5395 -5.4411 -5.4360 -0.2002 -0.1840 0.2257 0.2752 0.6094 0.7602 1.2727 1.4103 1.6706 1.7896 2.9210 2.9277 3.7141 3.8218 4.2448 4.2600 8.8308 8.8526 9.5291 9.5342 9.7239 9.7335 13.4298 13.4470 k = 0.1852 0.1069 0.3335 ( 1704 PWs) bands (ev): -12.5345 -12.5330 -5.4327 -5.4275 -0.2254 -0.2144 0.2264 0.2676 0.6283 0.7769 1.3079 1.4211 1.6763 1.8186 2.9343 2.9417 3.6974 3.8106 4.2354 4.2521 8.7593 8.7778 9.5140 9.5173 9.7440 9.7511 13.5000 13.5173 k = 0.1944 0.1123 0.3335 ( 1696 PWs) bands (ev): -12.5278 -12.5263 -5.4240 -5.4187 -0.2515 -0.2449 0.2263 0.2602 0.6482 0.7934 1.3424 1.4294 1.6851 1.8515 2.9486 2.9568 3.6805 3.7992 4.2262 4.2444 8.6850 8.7005 9.4981 9.5002 9.7658 9.7701 13.5718 13.5890 k = 0.2037 0.1176 0.3335 ( 1698 PWs) bands (ev): -12.5210 -12.5194 -5.4152 -5.4098 -0.2785 -0.2756 0.2253 0.2529 0.6689 0.8096 1.3747 1.4352 1.6981 1.8882 2.9641 2.9730 3.6637 3.7878 4.2171 4.2368 8.6081 8.6209 9.4816 9.4827 9.7890 9.7904 13.6446 13.6618 k = 0.2130 0.1230 0.3335 ( 1698 PWs) bands (ev): -12.5141 -12.5125 -5.4062 -5.4007 -0.3064 -0.3061 0.2236 0.2458 0.6901 0.8255 1.4034 1.4389 1.7168 1.9286 2.9807 2.9903 3.6470 3.7765 4.2082 4.2294 8.5286 8.5390 9.4645 9.4650 9.8120 9.8137 13.7182 13.7353 k = 0.2222 0.1283 0.3335 ( 1696 PWs) bands (ev): -12.5070 -12.5054 -5.3970 -5.3915 -0.3371 -0.3342 0.2212 0.2387 0.7117 0.8409 1.4271 1.4408 1.7425 1.9722 2.9985 3.0087 3.6305 3.7655 4.1995 4.2222 8.4468 8.4549 9.4470 9.4470 9.8350 9.8397 13.7923 13.8092 k = 0.2315 0.1336 0.3335 ( 1692 PWs) bands (ev): -12.4999 -12.4982 -5.3878 -5.3822 -0.3676 -0.3625 0.2181 0.2318 0.7335 0.8560 1.4410 1.4449 1.7757 2.0189 3.0174 3.0280 3.6144 3.7548 4.1911 4.2152 8.3628 8.3688 9.4288 9.4292 9.8593 9.8672 13.8663 13.8830 k = 0.2407 0.1390 0.3335 ( 1688 PWs) bands (ev): -12.4926 -12.4909 -5.3784 -5.3728 -0.3980 -0.3911 0.2145 0.2249 0.7552 0.8707 1.4397 1.4571 1.8163 2.0683 3.0376 3.0484 3.5989 3.7447 4.1830 4.2084 8.2767 8.2809 9.4105 9.4112 9.8851 9.8960 13.9400 13.9565 k = 0.2500 0.1443 0.3335 ( 1696 PWs) bands (ev): -12.4854 -12.4837 -5.3691 -5.3635 -0.4281 -0.4199 0.2105 0.2181 0.7768 0.8849 1.4373 1.4643 1.8631 2.1201 3.0590 3.0697 3.5840 3.7354 4.1752 4.2019 8.1886 8.1910 9.3921 9.3930 9.9123 9.9263 14.0128 14.0290 k = 0.2593 0.1497 0.3335 ( 1696 PWs) bands (ev): -12.4781 -12.4764 -5.3597 -5.3541 -0.4577 -0.4485 0.2061 0.2114 0.7980 0.8986 1.4340 1.4676 1.9150 2.1738 3.0817 3.0918 3.5701 3.7271 4.1678 4.1957 8.0986 8.0994 9.3736 9.3747 9.9410 9.9581 14.0844 14.1002 k = 0.2685 0.1550 0.3335 ( 1694 PWs) bands (ev): -12.4708 -12.4691 -5.3504 -5.3448 -0.4870 -0.4770 0.2014 0.2047 0.8188 0.9119 1.4298 1.4678 1.9708 2.2291 3.1056 3.1148 3.5574 3.7201 4.1608 4.1898 8.0061 8.0068 9.3552 9.3564 9.9713 9.9914 14.1540 14.1696 k = 0.2778 0.1604 0.3335 ( 1698 PWs) bands (ev): -12.4635 -12.4618 -5.3411 -5.3356 -0.5157 -0.5052 0.1964 0.1982 0.8391 0.9247 1.4249 1.4658 2.0295 2.2856 3.1307 3.1385 3.5461 3.7148 4.1541 4.1842 7.9113 7.9133 9.3368 9.3381 10.0032 10.0263 14.2213 14.2366 k = 0.2870 0.1657 0.3335 ( 1694 PWs) bands (ev): -12.4563 -12.4546 -5.3319 -5.3264 -0.5439 -0.5330 0.1913 0.1917 0.8588 0.9370 1.4196 1.4622 2.0900 2.3426 3.1571 3.1627 3.5367 3.7114 4.1478 4.1790 7.8149 7.8182 9.3186 9.3199 10.0367 10.0628 14.2852 14.3005 k = 0.2963 0.1711 0.3335 ( 1698 PWs) bands (ev): -12.4492 -12.4475 -5.3228 -5.3174 -0.5713 -0.5603 0.1853 0.1860 0.8777 0.9489 1.4138 1.4573 2.1517 2.3996 3.1845 3.1873 3.5298 3.7106 4.1419 4.1742 7.7171 7.7216 9.3005 9.3018 10.0719 10.1011 14.3444 14.3604 k = 0.3056 0.1764 0.3335 ( 1698 PWs) bands (ev): -12.4421 -12.4405 -5.3138 -5.3086 -0.5981 -0.5870 0.1791 0.1806 0.8959 0.9602 1.4077 1.4516 2.2137 2.4560 3.2120 3.2127 3.5261 3.7128 4.1365 4.1697 7.6181 7.6236 9.2826 9.2840 10.1090 10.1411 14.3924 14.4136 k = 0.3148 0.1818 0.3335 ( 1708 PWs) bands (ev): -12.4352 -12.4337 -5.3051 -5.2999 -0.6242 -0.6132 0.1730 0.1752 0.9132 0.9710 1.4014 1.4451 2.2753 2.5109 3.2364 3.2410 3.5266 3.7187 4.1315 4.1658 7.5176 7.5242 9.2651 9.2664 10.1479 10.1829 14.3577 14.4388 k = 0.3241 0.1871 0.3335 ( 1708 PWs) bands (ev): -12.4285 -12.4270 -5.2965 -5.2915 -0.6494 -0.6386 0.1670 0.1698 0.9297 0.9813 1.3951 1.4383 2.3358 2.5638 3.2603 3.2685 3.5330 3.7290 4.1271 4.1623 7.4161 7.4237 9.2479 9.2492 10.1888 10.2268 14.1953 14.3168 k = 0.3333 0.1925 0.3335 ( 1708 PWs) bands (ev): -12.4219 -12.4204 -5.2881 -5.2833 -0.6736 -0.6631 0.1613 0.1644 0.9454 0.9911 1.3887 1.4311 2.3947 2.6138 3.2831 3.2936 3.5472 3.7445 4.1232 4.1593 7.3136 7.3220 9.2311 9.2324 10.2318 10.2727 14.0196 14.1413 k = 0.3426 0.1978 0.3335 ( 1708 PWs) bands (ev): -12.4155 -12.4141 -5.2801 -5.2754 -0.6969 -0.6868 0.1558 0.1592 0.9601 1.0003 1.3824 1.4238 2.4512 2.6602 3.3044 3.3151 3.5708 3.7660 4.1199 4.1571 7.2101 7.2193 9.2148 9.2161 10.2770 10.3207 13.8448 13.9644 k = 0.3519 0.2031 0.3335 ( 1712 PWs) bands (ev): -12.4094 -12.4080 -5.2723 -5.2679 -0.7192 -0.7095 0.1504 0.1540 0.9739 1.0091 1.3762 1.4164 2.5048 2.7025 3.3237 3.3321 3.6047 3.7939 4.1172 4.1555 7.1057 7.1157 9.1990 9.2002 10.3243 10.3708 13.6729 13.7901 k = 0.3611 0.2085 0.3335 ( 1704 PWs) bands (ev): -12.4035 -12.4022 -5.2648 -5.2606 -0.7404 -0.7311 0.1453 0.1490 0.9869 1.0173 1.3702 1.4090 2.5550 2.7404 3.3409 3.3450 3.6488 3.8287 4.1154 4.1549 7.0007 7.0114 9.1838 9.1850 10.3741 10.4234 13.5046 13.6195 k = 0.3704 0.2138 0.3335 ( 1696 PWs) bands (ev): -12.3978 -12.3966 -5.2577 -5.2537 -0.7604 -0.7517 0.1405 0.1442 0.9989 1.0250 1.3645 1.4018 2.6015 2.7736 3.3547 3.3558 3.7013 3.8700 4.1147 4.1556 6.8952 6.9066 9.1693 9.1705 10.4264 10.4783 13.3402 13.4529 k = 0.3796 0.2192 0.3335 ( 1696 PWs) bands (ev): -12.3925 -12.3913 -5.2509 -5.2471 -0.7794 -0.7712 0.1359 0.1396 1.0100 1.0321 1.3592 1.3947 2.6439 2.8021 3.3624 3.3686 3.7603 3.9171 4.1158 4.1581 6.7894 6.8013 9.1555 9.1566 10.4812 10.5358 13.1798 13.2903 k = 0.3889 0.2245 0.3335 ( 1700 PWs) bands (ev): -12.3874 -12.3863 -5.2446 -5.2410 -0.7971 -0.7894 0.1316 0.1352 1.0201 1.0387 1.3542 1.3878 2.6822 2.8262 3.3689 3.3794 3.8235 3.9678 4.1204 4.1634 6.6834 6.6959 9.1424 9.1434 10.5386 10.5959 13.0237 13.1320 k = 0.3981 0.2299 0.3335 ( 1692 PWs) bands (ev): -12.3827 -12.3817 -5.2386 -5.2353 -0.8135 -0.8064 0.1277 0.1311 1.0294 1.0448 1.3496 1.3812 2.7165 2.8462 3.3749 3.3886 3.8875 4.0166 4.1332 4.1735 6.5777 6.5906 9.1302 9.1311 10.5989 10.6588 12.8719 12.9782 k = 0.4074 0.2352 0.3335 ( 1700 PWs) bands (ev): -12.3783 -12.3774 -5.2331 -5.2301 -0.8286 -0.8222 0.1240 0.1272 1.0377 1.0504 1.3456 1.3749 2.7468 2.8623 3.3805 3.3963 3.9477 4.0523 4.1645 4.1916 6.4725 6.4859 9.1188 9.1197 10.6620 10.7244 12.7245 12.8288 k = 0.4167 0.2406 0.3335 ( 1704 PWs) bands (ev): -12.3743 -12.3735 -5.2280 -5.2253 -0.8424 -0.8366 0.1206 0.1236 1.0452 1.0554 1.3420 1.3690 2.7733 2.8751 3.3860 3.4028 3.9979 4.0698 4.2185 4.2231 6.3684 6.3821 9.1083 9.1091 10.7281 10.7929 12.5816 12.6839 k = 0.4259 0.2459 0.3335 ( 1700 PWs) bands (ev): -12.3707 -12.3699 -5.2234 -5.2210 -0.8547 -0.8496 0.1176 0.1204 1.0518 1.0598 1.3389 1.3634 2.7965 2.8850 3.3915 3.4082 4.0333 4.0773 4.2716 4.2856 6.2661 6.2800 9.0989 9.0996 10.7973 10.8645 12.4434 12.5437 k = 0.4352 0.2513 0.3335 ( 1700 PWs) bands (ev): -12.3674 -12.3667 -5.2193 -5.2171 -0.8657 -0.8611 0.1150 0.1174 1.0575 1.0638 1.3364 1.3583 2.8164 2.8923 3.3967 3.4128 4.0549 4.0809 4.3345 4.3585 6.1662 6.1803 9.0904 9.0910 10.8697 10.9391 12.3098 12.4081 k = 0.4444 0.2566 0.3335 ( 1708 PWs) bands (ev): -12.3646 -12.3640 -5.2157 -5.2138 -0.8752 -0.8713 0.1127 0.1148 1.0623 1.0672 1.3345 1.3535 2.8336 2.8973 3.4017 3.4164 4.0675 4.0829 4.4058 4.4331 6.0702 6.0840 9.0830 9.0835 10.9453 11.0168 12.1810 12.2772 k = 0.4537 0.2619 0.3335 ( 1704 PWs) bands (ev): -12.3621 -12.3616 -5.2126 -5.2110 -0.8832 -0.8800 0.1108 0.1126 1.0664 1.0700 1.3332 1.3492 2.8483 2.9004 3.4064 3.4193 4.0750 4.0842 4.4796 4.5065 5.9795 5.9929 9.0766 9.0771 11.0242 11.0976 12.0571 12.1510 k = 0.4630 0.2673 0.3335 ( 1708 PWs) bands (ev): -12.3601 -12.3597 -5.2100 -5.2087 -0.8898 -0.8872 0.1093 0.1107 1.0698 1.0724 1.3324 1.3454 2.8607 2.9018 3.4107 3.4214 4.0796 4.0850 4.5515 4.5757 5.8967 5.9091 9.0714 9.0718 11.1062 11.1811 11.9385 12.0298 k = 0.4722 0.2726 0.3335 ( 1708 PWs) bands (ev): -12.3585 -12.3582 -5.2079 -5.2070 -0.8948 -0.8929 0.1081 0.1092 1.0724 1.0741 1.3321 1.3420 2.8712 2.9016 3.4144 3.4227 4.0824 4.0856 4.6168 4.6368 5.8250 5.8357 9.0673 9.0676 11.1911 11.2668 11.8260 11.9139 k = 0.4815 0.2780 0.3335 ( 1708 PWs) bands (ev): -12.3574 -12.3572 -5.2064 -5.2058 -0.8983 -0.8970 0.1073 0.1080 1.0742 1.0753 1.3325 1.3391 2.8799 2.9000 3.4176 3.4232 4.0842 4.0859 4.6707 4.6851 5.7688 5.7769 9.0644 9.0646 11.2779 11.3519 11.7222 11.8043 k = 0.4907 0.2833 0.3335 ( 1708 PWs) bands (ev): -12.3567 -12.3566 -5.2055 -5.2051 -0.9003 -0.8997 0.1069 0.1073 1.0755 1.0760 1.3333 1.3367 2.8870 2.8970 3.4201 3.4229 4.0852 4.0860 4.7079 4.7155 5.7331 5.7375 9.0627 9.0627 11.3635 11.4245 11.6392 11.7042 k = 0.5000 0.2887 0.3335 ( 1712 PWs) bands (ev): -12.3564 -12.3564 -5.2050 -5.2050 -0.9008 -0.9008 0.1069 0.1069 1.0760 1.0760 1.3347 1.3347 2.8927 2.8927 3.4219 3.4219 4.0858 4.0858 4.7236 4.7236 5.7222 5.7222 9.0621 9.0621 11.4319 11.4319 11.6297 11.6297 k = 0.5000 0.2887 0.3335 ( 1712 PWs) bands (ev): -12.3564 -12.3564 -5.2050 -5.2050 -0.9008 -0.9008 0.1069 0.1069 1.0760 1.0760 1.3347 1.3347 2.8927 2.8927 3.4219 3.4219 4.0858 4.0858 4.7236 4.7236 5.7222 5.7222 9.0621 9.0621 11.4319 11.4319 11.6297 11.6297 k = 0.4946 0.2980 0.3335 ( 1716 PWs) bands (ev): -12.3563 -12.3563 -5.2050 -5.2049 -0.9005 -0.9001 0.1046 0.1074 1.0730 1.0798 1.3293 1.3417 2.8880 2.8972 3.4152 3.4261 4.0830 4.0873 4.7226 4.7239 5.7243 5.7256 9.0593 9.0594 11.4332 11.4334 11.6297 11.6308 k = 0.4892 0.3073 0.3335 ( 1712 PWs) bands (ev): -12.3561 -12.3561 -5.2048 -5.2045 -0.8993 -0.8986 0.1004 0.1060 1.0708 1.0843 1.3253 1.3500 2.8831 2.9014 3.4063 3.4281 4.0789 4.0877 4.7209 4.7235 5.7318 5.7344 9.0512 9.0513 11.4376 11.4380 11.6311 11.6332 k = 0.4839 0.3166 0.3335 ( 1712 PWs) bands (ev): -12.3558 -12.3557 -5.2044 -5.2040 -0.8972 -0.8961 0.0945 0.1028 1.0696 1.0894 1.3231 1.3595 2.8779 2.9055 3.3952 3.4278 4.0737 4.0868 4.7185 4.7224 5.7446 5.7485 9.0376 9.0378 11.4448 11.4455 11.6336 11.6368 k = 0.4785 0.3259 0.3335 ( 1712 PWs) bands (ev): -12.3553 -12.3552 -5.2038 -5.2034 -0.8942 -0.8927 0.0869 0.0978 1.0693 1.0949 1.3225 1.3702 2.8725 2.9093 3.3820 3.4254 4.0674 4.0847 4.7156 4.7206 5.7625 5.7677 9.0186 9.0189 11.4550 11.4559 11.6375 11.6417 k = 0.4731 0.3352 0.3335 ( 1704 PWs) bands (ev): -12.3547 -12.3545 -5.2031 -5.2025 -0.8902 -0.8884 0.0775 0.0909 1.0699 1.1009 1.3238 1.3820 2.8668 2.9130 3.3669 3.4209 4.0600 4.0815 4.7121 4.7183 5.7855 5.7917 8.9946 8.9950 11.4679 11.4694 11.6428 11.6478 k = 0.4677 0.3445 0.3335 ( 1708 PWs) bands (ev): -12.3540 -12.3538 -5.2022 -5.2015 -0.8854 -0.8833 0.0664 0.0822 1.0715 1.1071 1.3270 1.3948 2.8609 2.9164 3.3500 3.4146 4.0516 4.0771 4.7083 4.7154 5.8131 5.8204 8.9654 8.9659 11.4836 11.4857 11.6494 11.6551 k = 0.4624 0.3539 0.3335 ( 1708 PWs) bands (ev): -12.3531 -12.3529 -5.2012 -5.2004 -0.8797 -0.8772 0.0538 0.0717 1.0741 1.1134 1.3321 1.4085 2.8547 2.9195 3.3318 3.4067 4.0423 4.0718 4.7040 4.7120 5.8451 5.8533 8.9313 8.9320 11.5020 11.5049 11.6576 11.6637 k = 0.4570 0.3632 0.3335 ( 1704 PWs) bands (ev): -12.3521 -12.3519 -5.2000 -5.1991 -0.8731 -0.8703 0.0396 0.0595 1.0776 1.1198 1.3391 1.4230 2.8483 2.9225 3.3123 3.3974 4.0322 4.0656 4.6996 4.7082 5.8813 5.8902 8.8925 8.8935 11.5229 11.5270 11.6673 11.6736 k = 0.4516 0.3725 0.3335 ( 1708 PWs) bands (ev): -12.3510 -12.3507 -5.1986 -5.1977 -0.8657 -0.8625 0.0240 0.0457 1.0819 1.1261 1.3481 1.4383 2.8416 2.9251 3.2920 3.3870 4.0215 4.0585 4.6949 4.7042 5.9212 5.9308 8.8493 8.8504 11.5461 11.5518 11.6790 11.6849 k = 0.4462 0.3818 0.3335 ( 1712 PWs) bands (ev): -12.3498 -12.3495 -5.1972 -5.1961 -0.8574 -0.8539 0.0070 0.0302 1.0869 1.1324 1.3588 1.4543 2.8348 2.9274 3.2711 3.3756 4.0101 4.0508 4.6901 4.6998 5.9647 5.9748 8.8017 8.8031 11.5712 11.5793 11.6928 11.6976 k = 0.4409 0.3911 0.3335 ( 1712 PWs) bands (ev): -12.3485 -12.3482 -5.1956 -5.1945 -0.8483 -0.8445 -0.0113 0.0133 1.0926 1.1385 1.3713 1.4710 2.8279 2.9293 3.2500 3.3635 3.9982 4.0424 4.6852 4.6953 6.0114 6.0219 8.7502 8.7519 11.5977 11.6092 11.7094 11.7121 k = 0.4355 0.4004 0.3335 ( 1700 PWs) bands (ev): -12.3471 -12.3468 -5.1939 -5.1927 -0.8384 -0.8342 -0.0308 -0.0050 1.0989 1.1444 1.3852 1.4881 2.8209 2.9308 3.2291 3.3510 3.9860 4.0336 4.6803 4.6906 6.0609 6.0718 8.6949 8.6969 11.6248 11.6411 11.7287 11.7295 k = 0.4301 0.4097 0.3335 ( 1692 PWs) bands (ev): -12.3457 -12.3453 -5.1921 -5.1909 -0.8277 -0.8232 -0.0513 -0.0246 1.1057 1.1502 1.4006 1.5057 2.8140 2.9317 3.2086 3.3381 3.9735 4.0243 4.6755 4.6859 6.1132 6.1242 8.6361 8.6385 11.6517 11.6743 11.7482 11.7540 k = 0.4247 0.4190 0.3335 ( 1696 PWs) bands (ev): -12.3442 -12.3438 -5.1903 -5.1890 -0.8163 -0.8115 -0.0728 -0.0454 1.1128 1.1557 1.4170 1.5236 2.8072 2.9320 3.1889 3.3251 3.9608 4.0147 4.6708 4.6811 6.1677 6.1788 8.5740 8.5768 11.6774 11.7070 11.7721 11.7837 k = 0.4194 0.4284 0.3335 ( 1696 PWs) bands (ev): -12.3427 -12.3423 -5.1884 -5.1871 -0.8042 -0.7991 -0.0952 -0.0672 1.1201 1.1609 1.4343 1.5416 2.8007 2.9315 3.1705 3.3121 3.9480 4.0050 4.6662 4.6764 6.2244 6.2355 8.5090 8.5121 11.7018 11.7373 11.8025 11.8188 k = 0.4140 0.4377 0.3335 ( 1696 PWs) bands (ev): -12.3411 -12.3407 -5.1864 -5.1851 -0.7914 -0.7861 -0.1183 -0.0898 1.1276 1.1659 1.4523 1.5597 2.7947 2.9303 3.1537 3.2992 3.9352 3.9952 4.6618 4.6718 6.2830 6.2941 8.4414 8.4448 11.7250 11.7643 11.8401 11.8590 k = 0.4086 0.4470 0.3335 ( 1700 PWs) bands (ev): -12.3395 -12.3391 -5.1845 -5.1832 -0.7779 -0.7724 -0.1419 -0.1132 1.1351 1.1707 1.4705 1.5777 2.7893 2.9280 3.1387 3.2865 3.9226 3.9854 4.6576 4.6673 6.3433 6.3542 8.3713 8.3751 11.7477 11.7890 11.8840 11.9039 k = 0.4032 0.4563 0.3335 ( 1700 PWs) bands (ev): -12.3379 -12.3376 -5.1825 -5.1812 -0.7639 -0.7582 -0.1660 -0.1372 1.1424 1.1752 1.4888 1.5953 2.7847 2.9248 3.1259 3.2742 3.9102 3.9757 4.6538 4.6631 6.4051 6.4158 8.2991 8.3034 11.7704 11.8128 11.9327 11.9527 k = 0.3978 0.4656 0.3335 ( 1700 PWs) bands (ev): -12.3364 -12.3360 -5.1805 -5.1793 -0.7493 -0.7434 -0.1904 -0.1615 1.1496 1.1794 1.5068 1.6124 2.7810 2.9206 3.1154 3.2621 3.8982 3.9663 4.6502 4.6590 6.4682 6.4786 8.2251 8.2297 11.7935 11.8367 11.9852 12.0052 k = 0.3925 0.4749 0.3335 ( 1694 PWs) bands (ev): -12.3348 -12.3344 -5.1786 -5.1774 -0.7343 -0.7283 -0.2149 -0.1860 1.1566 1.1834 1.5242 1.6288 2.7785 2.9155 3.1073 3.2503 3.8867 3.9573 4.6471 4.6553 6.5325 6.5425 8.1496 8.1547 11.8172 11.8610 12.0411 12.0609 k = 0.3871 0.4842 0.3335 ( 1694 PWs) bands (ev): -12.3333 -12.3330 -5.1767 -5.1756 -0.7188 -0.7128 -0.2394 -0.2106 1.1632 1.1870 1.5409 1.6443 2.7773 2.9096 3.1016 3.2388 3.8757 3.9486 4.6444 4.6520 6.5977 6.6073 8.0729 8.0783 11.8417 11.8860 12.0998 12.1196 k = 0.3817 0.4935 0.3335 ( 1688 PWs) bands (ev): -12.3319 -12.3316 -5.1750 -5.1738 -0.7031 -0.6971 -0.2637 -0.2350 1.1695 1.1903 1.5564 1.6587 2.7775 2.9032 3.0982 3.2276 3.8654 3.9405 4.6421 4.6490 6.6636 6.6729 7.9953 8.0011 11.8671 11.9117 12.1613 12.1811 k = 0.3763 0.5029 0.3335 ( 1688 PWs) bands (ev): -12.3305 -12.3302 -5.1733 -5.1722 -0.6872 -0.6813 -0.2875 -0.2589 1.1752 1.1932 1.5706 1.6718 2.7792 2.8964 3.0968 3.2167 3.8559 3.9331 4.6403 4.6465 6.7302 6.7390 7.9172 7.9234 11.8934 11.9380 12.2252 12.2451 k = 0.3710 0.5122 0.3335 ( 1688 PWs) bands (ev): -12.3293 -12.3290 -5.1717 -5.1707 -0.6712 -0.6656 -0.3106 -0.2820 1.1805 1.1957 1.5833 1.6835 2.7825 2.8895 3.0972 3.2060 3.8472 3.9263 4.6391 4.6444 6.7971 6.8054 7.8390 7.8455 11.9205 11.9648 12.2912 12.3114 k = 0.3656 0.5215 0.3335 ( 1688 PWs) bands (ev): -12.3281 -12.3279 -5.1702 -5.1694 -0.6555 -0.6503 -0.3328 -0.3041 1.1853 1.1979 1.5943 1.6936 2.7872 2.8825 3.0994 3.1955 3.8395 3.9203 4.6383 4.6428 6.8642 6.8719 7.7612 7.7681 11.9485 11.9919 12.3590 12.3794 k = 0.3602 0.5308 0.3335 ( 1688 PWs) bands (ev): -12.3271 -12.3269 -5.1690 -5.1682 -0.6404 -0.6358 -0.3536 -0.3246 1.1895 1.1996 1.6035 1.7021 2.7933 2.8754 3.1030 3.1853 3.8329 3.9151 4.6380 4.6417 6.9311 6.9381 7.6843 7.6916 11.9769 12.0186 12.4280 12.4487 k = 0.3548 0.5401 0.3335 ( 1688 PWs) bands (ev): -12.3262 -12.3261 -5.1678 -5.1672 -0.6262 -0.6224 -0.3724 -0.3431 1.1931 1.2009 1.6110 1.7090 2.8006 2.8682 3.1079 3.1752 3.8273 3.9108 4.6381 4.6409 6.9973 7.0035 7.6091 7.6170 12.0054 12.0441 12.4971 12.5180 k = 0.3495 0.5494 0.3335 ( 1690 PWs) bands (ev): -12.3255 -12.3254 -5.1669 -5.1665 -0.6136 -0.6108 -0.3887 -0.3589 1.1961 1.2018 1.6166 1.7142 2.8089 2.8609 3.1140 3.1653 3.8229 3.9074 4.6386 4.6406 7.0618 7.0669 7.5371 7.5456 12.0333 12.0672 12.5642 12.5852 k = 0.3441 0.5587 0.3335 ( 1690 PWs) bands (ev): -12.3250 -12.3249 -5.1662 -5.1659 -0.6034 -0.6017 -0.4015 -0.3710 1.1985 1.2021 1.6205 1.7178 2.8179 2.8533 3.1211 3.1556 3.8198 3.9050 4.6393 4.6405 7.1222 7.1259 7.4708 7.4803 12.0593 12.0859 12.6255 12.6454 k = 0.3387 0.5680 0.3335 ( 1690 PWs) bands (ev): -12.3247 -12.3246 -5.1658 -5.1656 -0.5967 -0.5960 -0.4097 -0.3787 1.2003 1.2021 1.6228 1.7199 2.8273 2.8452 3.1289 3.1463 3.8179 3.9035 4.6400 4.6405 7.1720 7.1737 7.4174 7.4283 12.0812 12.0968 12.6731 12.6878 k = 0.3333 0.5774 0.3335 ( 1698 PWs) bands (ev): -12.3245 -12.3245 -5.1656 -5.1656 -0.5943 -0.5943 -0.4126 -0.3814 1.2015 1.2015 1.6235 1.7205 2.8365 2.8365 3.1373 3.1373 3.8172 3.9030 4.6404 4.6404 7.1939 7.1939 7.3942 7.4063 12.0957 12.0957 12.6967 12.6967 k = 0.3333 0.5774 0.3335 ( 1698 PWs) bands (ev): -12.3245 -12.3245 -5.1656 -5.1656 -0.5943 -0.5943 -0.4126 -0.3814 1.2015 1.2015 1.6235 1.7205 2.8365 2.8365 3.1373 3.1373 3.8172 3.9030 4.6404 4.6404 7.1939 7.1939 7.3942 7.4063 12.0957 12.0957 12.6967 12.6967 k = 0.3280 0.5680 0.3335 ( 1682 PWs) bands (ev): -12.3246 -12.3246 -5.1657 -5.1656 -0.5964 -0.5961 -0.4098 -0.3788 1.2004 1.2020 1.6228 1.7199 2.8271 2.8452 3.1290 3.1462 3.8179 3.9035 4.6399 4.6403 7.1736 7.1741 7.4166 7.4275 12.0772 12.0971 12.6732 12.6981 k = 0.3226 0.5587 0.3335 ( 1682 PWs) bands (ev): -12.3250 -12.3249 -5.1663 -5.1659 -0.6020 -0.6018 -0.4019 -0.3715 1.1987 1.2019 1.6209 1.7182 2.8168 2.8528 3.1215 3.1553 3.8198 3.9050 4.6387 4.6393 7.1292 7.1306 7.4666 7.4758 12.0383 12.0791 12.6430 12.6950 k = 0.3172 0.5494 0.3335 ( 1682 PWs) bands (ev): -12.3256 -12.3255 -5.1671 -5.1665 -0.6102 -0.6101 -0.3902 -0.3604 1.1965 1.2012 1.6180 1.7155 2.8055 2.8588 3.1149 3.1643 3.8228 3.9073 4.6365 4.6370 7.0787 7.0806 7.5267 7.5347 11.9794 12.0375 12.6277 12.7025 k = 0.3118 0.5401 0.3335 ( 1682 PWs) bands (ev): -12.3265 -12.3263 -5.1682 -5.1675 -0.6200 -0.6199 -0.3755 -0.3464 1.1938 1.1999 1.6142 1.7120 2.7931 2.8626 3.1097 3.1733 3.8269 3.9104 4.6326 4.6327 7.0292 7.0312 7.5908 7.5977 11.9048 11.9740 12.6340 12.7245 k = 0.3065 0.5308 0.3335 ( 1682 PWs) bands (ev): -12.3277 -12.3274 -5.1697 -5.1688 -0.6306 -0.6304 -0.3587 -0.3302 1.1904 1.1979 1.6097 1.7078 2.7795 2.8639 3.1060 3.1819 3.8320 3.9144 4.6261 4.6267 6.9836 6.9853 7.6564 7.6626 11.8199 11.8947 12.6593 12.7598 k = 0.3011 0.5215 0.3335 ( 1682 PWs) bands (ev): -12.3291 -12.3288 -5.1715 -5.1704 -0.6412 -0.6411 -0.3406 -0.3125 1.1865 1.1953 1.6046 1.7032 2.7646 2.8623 3.1040 3.1902 3.8380 3.9191 4.6166 4.6182 6.9433 6.9446 7.7226 7.7282 11.7290 11.8061 12.6989 12.8058 k = 0.2957 0.5122 0.3335 ( 1682 PWs) bands (ev): -12.3308 -12.3304 -5.1737 -5.1723 -0.6515 -0.6514 -0.3214 -0.2937 1.1820 1.1921 1.5991 1.6982 2.7484 2.8576 3.1039 3.1981 3.8448 3.9245 4.6036 4.6066 6.9095 6.9101 7.7890 7.7940 11.6352 11.7127 12.7492 12.8604 k = 0.2903 0.5029 0.3335 ( 1682 PWs) bands (ev): -12.3328 -12.3323 -5.1762 -5.1746 -0.6612 -0.6608 -0.3016 -0.2741 1.1768 1.1884 1.5933 1.6930 2.7308 2.8497 3.1054 3.2055 3.8522 3.9305 4.5866 4.5915 6.8828 6.8829 7.8552 7.8597 11.5408 11.6176 12.8077 12.9224 k = 0.2849 0.4935 0.3335 ( 1682 PWs) bands (ev): -12.3351 -12.3346 -5.1791 -5.1773 -0.6700 -0.6693 -0.2813 -0.2540 1.1711 1.1840 1.5873 1.6876 2.7117 2.8388 3.1085 3.2124 3.8602 3.9370 4.5652 4.5725 6.8632 6.8642 7.9210 7.9251 11.4469 11.5227 12.8731 12.9906 k = 0.2796 0.4842 0.3335 ( 1686 PWs) bands (ev): -12.3377 -12.3371 -5.1824 -5.1804 -0.6777 -0.6766 -0.2607 -0.2335 1.1646 1.1791 1.5814 1.6822 2.6912 2.8251 3.1129 3.2188 3.8686 3.9440 4.5392 4.5494 6.8516 6.8535 7.9864 7.9900 11.3546 11.4289 12.9444 13.0646 k = 0.2742 0.4749 0.3335 ( 1686 PWs) bands (ev): -12.3406 -12.3400 -5.1861 -5.1838 -0.6842 -0.6826 -0.2399 -0.2128 1.1576 1.1736 1.5754 1.6769 2.6692 2.8088 3.1184 3.2247 3.8773 3.9514 4.5085 4.5220 6.8484 6.8513 8.0512 8.0544 11.2644 11.3371 13.0212 13.1438 k = 0.2688 0.4656 0.3335 ( 1690 PWs) bands (ev): -12.3439 -12.3431 -5.1901 -5.1876 -0.6894 -0.6873 -0.2190 -0.1920 1.1498 1.1675 1.5697 1.6717 2.6456 2.7902 3.1246 3.2301 3.8863 3.9592 4.4731 4.4904 6.8535 6.8573 8.1153 8.1182 11.1767 11.2477 13.1030 13.2282 k = 0.2634 0.4563 0.3335 ( 1686 PWs) bands (ev): -12.3474 -12.3465 -5.1945 -5.1918 -0.6932 -0.6905 -0.1981 -0.1712 1.1414 1.1610 1.5641 1.6667 2.6204 2.7695 3.1315 3.2351 3.8953 3.9673 4.4332 4.4550 6.8668 6.8715 8.1786 8.1812 11.0918 11.1610 13.1898 13.3174 k = 0.2581 0.4470 0.3335 ( 1690 PWs) bands (ev): -12.3512 -12.3503 -5.1993 -5.1964 -0.6955 -0.6923 -0.1773 -0.1505 1.1323 1.1539 1.5587 1.6619 2.5936 2.7470 3.1387 3.2397 3.9043 3.9755 4.3892 4.4160 6.8880 6.8935 8.2411 8.2434 11.0098 11.0771 13.2812 13.4115 k = 0.2527 0.4377 0.3335 ( 1690 PWs) bands (ev): -12.3553 -12.3544 -5.2045 -5.2013 -0.6963 -0.6925 -0.1567 -0.1299 1.1225 1.1463 1.5537 1.6574 2.5652 2.7226 3.1463 3.2438 3.9131 3.9840 4.3416 4.3742 6.9165 6.9228 8.3028 8.3047 10.9308 10.9962 13.3774 13.5103 k = 0.2473 0.4284 0.3335 ( 1690 PWs) bands (ev): -12.3597 -12.3587 -5.2100 -5.2066 -0.6955 -0.6912 -0.1362 -0.1095 1.1120 1.1383 1.5490 1.6533 2.5351 2.6966 3.1541 3.2474 3.9215 3.9924 4.2911 4.3303 6.9521 6.9589 8.3634 8.3651 10.8549 10.9183 13.4782 13.6137 k = 0.2419 0.4190 0.3335 ( 1690 PWs) bands (ev): -12.3644 -12.3633 -5.2159 -5.2123 -0.6932 -0.6883 -0.1159 -0.0894 1.1008 1.1298 1.5447 1.6494 2.5033 2.6690 3.1621 3.2505 3.9293 4.0007 4.2384 4.2851 6.9939 7.0013 8.4231 8.4245 10.7821 10.8435 13.5834 13.7218 k = 0.2366 0.4097 0.3335 ( 1686 PWs) bands (ev): -12.3694 -12.3683 -5.2221 -5.2183 -0.6893 -0.6838 -0.0959 -0.0696 1.0889 1.1208 1.5408 1.6459 2.4698 2.6400 3.1700 3.2530 3.9360 4.0086 4.1845 4.2398 7.0415 7.0492 8.4816 8.4829 10.7124 10.7716 13.6932 13.8344 k = 0.2312 0.4004 0.3335 ( 1678 PWs) bands (ev): -12.3747 -12.3734 -5.2287 -5.2247 -0.6838 -0.6778 -0.0761 -0.0501 1.0763 1.1113 1.5373 1.6427 2.4347 2.6096 3.1779 3.2548 3.9409 4.0147 4.1313 4.1959 7.0943 7.1022 8.5391 8.5402 10.6456 10.7027 13.8072 13.9515 k = 0.2258 0.3911 0.3335 ( 1670 PWs) bands (ev): -12.3802 -12.3789 -5.2356 -5.2314 -0.6768 -0.6702 -0.0567 -0.0310 1.0629 1.1015 1.5341 1.6398 2.3978 2.5778 3.1857 3.2557 3.9429 4.0141 4.0844 4.1552 7.1517 7.1597 8.5954 8.5963 10.5818 10.6366 13.9255 14.0729 k = 0.2204 0.3818 0.3335 ( 1670 PWs) bands (ev): -12.3859 -12.3846 -5.2428 -5.2384 -0.6682 -0.6611 -0.0377 -0.0123 1.0488 1.0911 1.5313 1.6372 2.3593 2.5447 3.1931 3.2555 3.9399 3.9897 4.0617 4.1205 7.2130 7.2211 8.6505 8.6512 10.5209 10.5734 14.0477 14.1983 k = 0.2151 0.3725 0.3335 ( 1670 PWs) bands (ev): -12.3919 -12.3905 -5.2504 -5.2458 -0.6580 -0.6504 -0.0191 0.0058 1.0339 1.0804 1.5289 1.6350 2.3192 2.5103 3.1999 3.2541 3.9298 3.9433 4.0620 4.0948 7.2779 7.2858 8.7043 8.7049 10.4629 10.5129 14.1734 14.3273 k = 0.2097 0.3632 0.3335 ( 1674 PWs) bands (ev): -12.3982 -12.3967 -5.2582 -5.2535 -0.6464 -0.6383 -0.0009 0.0235 1.0183 1.0692 1.5269 1.6329 2.2774 2.4748 3.2059 3.2510 3.8924 3.9116 4.0686 4.0797 7.3458 7.3535 8.7568 8.7573 10.4075 10.4551 14.3018 14.4589 k = 0.2043 0.3539 0.3335 ( 1674 PWs) bands (ev): -12.4046 -12.4031 -5.2663 -5.2614 -0.6333 -0.6248 0.0169 0.0407 1.0020 1.0576 1.5251 1.6311 2.2343 2.4381 3.2108 3.2462 3.8422 3.8874 4.0738 4.0769 7.4163 7.4236 8.8080 8.8083 10.3547 10.3999 14.4315 14.5908 k = 0.1989 0.3445 0.3335 ( 1680 PWs) bands (ev): -12.4112 -12.4097 -5.2747 -5.2696 -0.6188 -0.6099 0.0342 0.0573 0.9849 1.0456 1.5237 1.6294 2.1897 2.4005 3.2142 3.2393 3.7947 3.8609 4.0741 4.0859 7.4890 7.4959 8.8578 8.8580 10.3045 10.3471 14.5582 14.7155 k = 0.1935 0.3352 0.3335 ( 1680 PWs) bands (ev): -12.4180 -12.4165 -5.2833 -5.2781 -0.6028 -0.5936 0.0511 0.0732 0.9672 1.0332 1.5224 1.6278 2.1439 2.3618 3.2156 3.2301 3.7510 3.8349 4.0782 4.0953 7.5635 7.5698 8.9062 8.9064 10.2568 10.2967 14.6682 14.8013 k = 0.1882 0.3259 0.3335 ( 1676 PWs) bands (ev): -12.4250 -12.4234 -5.2921 -5.2868 -0.5855 -0.5760 0.0675 0.0886 0.9487 1.0204 1.5214 1.6262 2.0971 2.3224 3.2144 3.2185 3.7120 3.8114 4.0844 4.1048 7.6395 7.6451 8.9532 8.9533 10.2114 10.2486 14.7193 14.7920 k = 0.1828 0.3166 0.3335 ( 1680 PWs) bands (ev): -12.4321 -12.4304 -5.3011 -5.2957 -0.5669 -0.5573 0.0834 0.1033 0.9296 1.0072 1.5204 1.6244 2.0495 2.2823 3.2046 3.2101 3.6786 3.7914 4.0921 4.1144 7.7167 7.7216 8.9987 8.9987 10.1682 10.2027 14.6864 14.7251 k = 0.1774 0.3073 0.3335 ( 1686 PWs) bands (ev): -12.4393 -12.4376 -5.3102 -5.3047 -0.5471 -0.5374 0.0987 0.1174 0.9098 0.9936 1.5194 1.6224 2.0014 2.2416 3.1884 3.2022 3.6515 3.7753 4.1005 4.1240 7.7949 7.7988 9.0427 9.0428 10.1272 10.1589 14.6154 14.6425 k = 0.1720 0.2980 0.3335 ( 1694 PWs) bands (ev): -12.4466 -12.4449 -5.3195 -5.3139 -0.5261 -0.5165 0.1136 0.1307 0.8894 0.9797 1.5185 1.6197 1.9534 2.2006 3.1703 3.1905 3.6309 3.7633 4.1096 4.1336 7.8737 7.8767 9.0852 9.0853 10.0883 10.1172 14.5327 14.5553 k = 0.1667 0.2887 0.3335 ( 1694 PWs) bands (ev): -12.4540 -12.4523 -5.3289 -5.3233 -0.5040 -0.4945 0.1280 0.1433 0.8684 0.9653 1.5173 1.6160 1.9059 2.1594 3.1507 3.1753 3.6169 3.7552 4.1190 4.1433 7.9529 7.9548 9.1262 9.1264 10.0513 10.0773 14.4461 14.4665 k = 0.1613 0.2794 0.3335 ( 1690 PWs) bands (ev): -12.4614 -12.4597 -5.3384 -5.3327 -0.4808 -0.4717 0.1418 0.1552 0.8470 0.9506 1.5160 1.6107 1.8597 2.1183 3.1300 3.1571 3.6088 3.7506 4.1287 4.1529 8.0325 8.0332 9.1657 9.1660 10.0163 10.0394 14.3580 14.3772 k = 0.1559 0.2701 0.3335 ( 1690 PWs) bands (ev): -12.4689 -12.4671 -5.3479 -5.3422 -0.4567 -0.4481 0.1552 0.1662 0.8251 0.9355 1.5142 1.6027 1.8163 2.0775 3.1086 3.1366 3.6060 3.7491 4.1386 4.1625 8.1114 8.1120 9.2037 9.2040 9.9831 10.0032 14.2695 14.2882 k = 0.1505 0.2607 0.3335 ( 1688 PWs) bands (ev): -12.4763 -12.4746 -5.3575 -5.3517 -0.4316 -0.4238 0.1680 0.1764 0.8028 0.9201 1.5120 1.5905 1.7772 2.0374 3.0870 3.1145 3.6077 3.7503 4.1487 4.1721 8.1894 8.1914 9.2401 9.2406 9.9516 9.9687 14.1814 14.1997 k = 0.1452 0.2514 0.3335 ( 1688 PWs) bands (ev): -12.4838 -12.4821 -5.3671 -5.3613 -0.4058 -0.3990 0.1804 0.1858 0.7803 0.9043 1.5090 1.5721 1.7447 1.9981 3.0656 3.0918 3.6129 3.7538 4.1588 4.1816 8.2669 8.2705 9.2750 9.2756 9.9217 9.9358 14.0939 14.1121 k = 0.1398 0.2421 0.3335 ( 1698 PWs) bands (ev): -12.4912 -12.4895 -5.3766 -5.3709 -0.3792 -0.3738 0.1923 0.1942 0.7577 0.8881 1.5052 1.5464 1.7201 1.9600 3.0446 3.0689 3.6209 3.7591 4.1691 4.1910 8.3437 8.3489 9.3083 9.3091 9.8935 9.9045 14.0075 14.0255 k = 0.1344 0.2328 0.3335 ( 1698 PWs) bands (ev): -12.4986 -12.4969 -5.3861 -5.3804 -0.3520 -0.3482 0.2016 0.2037 0.7350 0.8716 1.5004 1.5137 1.7033 1.9234 3.0243 3.0464 3.6311 3.7659 4.1794 4.2004 8.4197 8.4268 9.3401 9.3411 9.8668 9.8748 13.9222 13.9403 k = 0.1290 0.2235 0.3335 ( 1694 PWs) bands (ev): -12.5058 -12.5041 -5.3955 -5.3899 -0.3242 -0.3225 0.2080 0.2147 0.7125 0.8548 1.4763 1.4942 1.6923 1.8888 3.0048 3.0247 3.6430 3.7739 4.1897 4.2097 8.4946 8.5038 9.3703 9.3717 9.8417 9.8465 13.8384 13.8565 k = 0.1237 0.2142 0.3335 ( 1694 PWs) bands (ev): -12.5130 -12.5113 -5.4048 -5.3992 -0.2968 -0.2960 0.2134 0.2254 0.6904 0.8378 1.4364 1.4864 1.6851 1.8563 2.9864 3.0040 3.6563 3.7828 4.2000 4.2190 8.5684 8.5797 9.3990 9.4008 9.8180 9.8197 13.7562 13.7742 k = 0.1183 0.2049 0.3335 ( 1694 PWs) bands (ev): -12.5200 -12.5184 -5.4139 -5.4084 -0.2713 -0.2674 0.2176 0.2357 0.6687 0.8205 1.3955 1.4768 1.6802 1.8265 2.9690 2.9845 3.6705 3.7924 4.2104 4.2282 8.6407 8.6545 9.4261 9.4284 9.7943 9.7957 13.6758 13.6938 k = 0.1129 0.1956 0.3335 ( 1694 PWs) bands (ev): -12.5269 -12.5254 -5.4229 -5.4175 -0.2461 -0.2386 0.2207 0.2458 0.6478 0.8029 1.3547 1.4651 1.6768 1.7994 2.9528 2.9662 3.6853 3.8024 4.2207 4.2373 8.7114 8.7278 9.4516 9.4547 9.7704 9.7748 13.5973 13.6152 k = 0.1075 0.1862 0.3335 ( 1694 PWs) bands (ev): -12.5337 -12.5321 -5.4316 -5.4264 -0.2214 -0.2097 0.2226 0.2556 0.6277 0.7852 1.3148 1.4512 1.6742 1.7754 2.9378 2.9493 3.7007 3.8127 4.2310 4.2464 8.7803 8.7996 9.4755 9.4797 9.7480 9.7553 13.5209 13.5387 k = 0.1022 0.1769 0.3335 ( 1694 PWs) bands (ev): -12.5402 -12.5387 -5.4401 -5.4350 -0.1974 -0.1807 0.2232 0.2653 0.6087 0.7673 1.2763 1.4351 1.6723 1.7545 2.9239 2.9337 3.7162 3.8231 4.2413 4.2553 8.8471 8.8697 9.4975 9.5033 9.7272 9.7372 13.4468 13.4644 k = 0.0968 0.1676 0.3335 ( 1694 PWs) bands (ev): -12.5466 -12.5451 -5.4484 -5.4434 -0.1744 -0.1519 0.2227 0.2750 0.5910 0.7494 1.2395 1.4168 1.6707 1.7367 2.9112 2.9194 3.7319 3.8334 4.2514 4.2641 8.9116 8.9378 9.5177 9.5256 9.7082 9.7205 13.3751 13.3925 k = 0.0914 0.1583 0.3335 ( 1690 PWs) bands (ev): -12.5527 -12.5513 -5.4564 -5.4516 -0.1524 -0.1234 0.2211 0.2846 0.5747 0.7314 1.2047 1.3966 1.6693 1.7217 2.8995 2.9064 3.7475 3.8436 4.2615 4.2728 8.9735 9.0038 9.5356 9.5468 9.6913 9.7053 13.3061 13.3232 k = 0.0860 0.1490 0.3335 ( 1698 PWs) bands (ev): -12.5585 -12.5572 -5.4640 -5.4594 -0.1317 -0.0955 0.2186 0.2944 0.5599 0.7134 1.1720 1.3748 1.6681 1.7092 2.8890 2.8947 3.7629 3.8534 4.2713 4.2814 9.0325 9.0673 9.5505 9.5668 9.6772 9.6915 13.2397 13.2564 k = 0.0806 0.1397 0.3335 ( 1698 PWs) bands (ev): -12.5641 -12.5628 -5.4714 -5.4670 -0.1124 -0.0685 0.2155 0.3043 0.5467 0.6954 1.1416 1.3518 1.6669 1.6988 2.8795 2.8842 3.7780 3.8629 4.2810 4.2898 9.0884 9.1283 9.5615 9.5857 9.6671 9.6792 13.1763 13.1926 k = 0.0753 0.1304 0.3335 ( 1698 PWs) bands (ev): -12.5694 -12.5682 -5.4783 -5.4742 -0.0946 -0.0426 0.2122 0.3144 0.5350 0.6776 1.1137 1.3278 1.6658 1.6904 2.8710 2.8748 3.7926 3.8718 4.2904 4.2979 9.1407 9.1864 9.5673 9.6037 9.6623 9.6686 13.1160 13.1317 k = 0.0699 0.1211 0.3335 ( 1706 PWs) bands (ev): -12.5745 -12.5733 -5.4849 -5.4810 -0.0785 -0.0185 0.2094 0.3247 0.5248 0.6599 1.0884 1.3033 1.6647 1.6834 2.8634 2.8664 3.8067 3.8802 4.2995 4.3058 9.1891 9.2414 9.5674 9.6207 9.6597 9.6632 13.0589 13.0740 k = 0.0645 0.1117 0.3335 ( 1706 PWs) bands (ev): -12.5792 -12.5781 -5.4911 -5.4874 -0.0642 0.0032 0.2079 0.3352 0.5159 0.6422 1.0658 1.2785 1.6637 1.6777 2.8567 2.8590 3.8202 3.8880 4.3083 4.3135 9.2334 9.2929 9.5630 9.6367 9.6529 9.6690 13.0053 13.0196 k = 0.0591 0.1024 0.3335 ( 1706 PWs) bands (ev): -12.5836 -12.5826 -5.4969 -5.4934 -0.0515 0.0215 0.2088 0.3459 0.5083 0.6247 1.0461 1.2537 1.6626 1.6729 2.8507 2.8525 3.8331 3.8950 4.3166 4.3208 9.2731 9.3406 9.5563 9.6452 9.6546 9.6776 12.9552 12.9688 k = 0.0538 0.0931 0.3335 ( 1698 PWs) bands (ev): -12.5876 -12.5867 -5.5021 -5.4990 -0.0404 0.0357 0.2131 0.3566 0.5017 0.6072 1.0292 1.2290 1.6616 1.6690 2.8456 2.8469 3.8452 3.9014 4.3245 4.3278 9.3080 9.3838 9.5490 9.6425 9.6688 9.6877 12.9088 12.9215 k = 0.0484 0.0838 0.3335 ( 1702 PWs) bands (ev): -12.5913 -12.5905 -5.5070 -5.5041 -0.0308 0.0450 0.2216 0.3672 0.4961 0.5897 1.0153 1.2046 1.6606 1.6658 2.8411 2.8420 3.8566 3.9070 4.3319 4.3343 9.3379 9.4215 9.5429 9.6405 9.6834 9.6983 12.8664 12.8781 k = 0.0430 0.0745 0.3335 ( 1690 PWs) bands (ev): -12.5946 -12.5939 -5.5113 -5.5087 -0.0226 0.0498 0.2344 0.3775 0.4911 0.5721 1.0045 1.1807 1.6596 1.6632 2.8372 2.8379 3.8671 3.9118 4.3387 4.3404 9.3630 9.4519 9.5403 9.6400 9.6975 9.7090 12.8280 12.8387 k = 0.0376 0.0652 0.3335 ( 1690 PWs) bands (ev): -12.5976 -12.5969 -5.5152 -5.5129 -0.0155 0.0507 0.2507 0.3873 0.4867 0.5545 0.9969 1.1575 1.6587 1.6611 2.8339 2.8344 3.8768 3.9158 4.3447 4.3460 9.3836 9.4713 9.5448 9.6404 9.7110 9.7194 12.7938 12.8033 k = 0.0323 0.0559 0.3335 ( 1688 PWs) bands (ev): -12.6001 -12.5996 -5.5185 -5.5165 -0.0093 0.0488 0.2694 0.3962 0.4827 0.5369 0.9923 1.1350 1.6579 1.6593 2.8312 2.8315 3.8856 3.9189 4.3501 4.3509 9.4001 9.4784 9.5577 9.6415 9.7237 9.7295 12.7640 12.7723 k = 0.0269 0.0466 0.3335 ( 1680 PWs) bands (ev): -12.6023 -12.6018 -5.5213 -5.5197 -0.0038 0.0452 0.2898 0.4041 0.4790 0.5194 0.9909 1.1135 1.6571 1.6579 2.8289 2.8291 3.8934 3.9211 4.3548 4.3552 9.4133 9.4778 9.5748 9.6426 9.7353 9.7389 12.7386 12.7456 k = 0.0215 0.0372 0.3335 ( 1680 PWs) bands (ev): -12.6041 -12.6037 -5.5236 -5.5223 0.0012 0.0406 0.3110 0.4103 0.4755 0.5023 0.9924 1.0931 1.6565 1.6569 2.8271 2.8272 3.9004 3.9225 4.3586 4.3588 9.4238 9.4740 9.5915 9.6434 9.7453 9.7473 12.7178 12.7235 k = 0.0161 0.0279 0.3335 ( 1676 PWs) bands (ev): -12.6055 -12.6052 -5.5254 -5.5244 0.0060 0.0355 0.3323 0.4137 0.4722 0.4868 0.9969 1.0739 1.6559 1.6561 2.8258 2.8258 3.9064 3.9230 4.3616 4.3617 9.4325 9.4689 9.6061 9.6433 9.7535 9.7544 12.7017 12.7060 k = 0.0108 0.0186 0.3335 ( 1676 PWs) bands (ev): -12.6065 -12.6063 -5.5266 -5.5259 0.0106 0.0303 0.3533 0.4127 0.4692 0.4745 1.0041 1.0562 1.6555 1.6556 2.8248 2.8248 3.9115 3.9225 4.3638 4.3638 9.4398 9.4635 9.6180 9.6419 9.7596 9.7598 12.6903 12.6932 k = 0.0054 0.0093 0.3335 ( 1676 PWs) bands (ev): -12.6070 -12.6069 -5.5272 -5.5269 0.0153 0.0251 0.3733 0.4050 0.4668 0.4675 1.0139 1.0402 1.6552 1.6553 2.8242 2.8242 3.9156 3.9211 4.3651 4.3651 9.4463 9.4579 9.6274 9.6390 9.7633 9.7633 12.6838 12.6853 k = 0.0000 0.0000 0.3335 ( 1676 PWs) bands (ev): -12.6072 -12.6072 -5.5273 -5.5273 0.0201 0.0201 0.3911 0.3911 0.4656 0.4656 1.0260 1.0260 1.6552 1.6552 2.8240 2.8240 3.9189 3.9189 4.3655 4.3655 9.4522 9.4522 9.6343 9.6343 9.7645 9.7645 12.6821 12.6821 k = 0.5000 0.2887 0.3335 ( 1712 PWs) bands (ev): -12.3564 -12.3564 -5.2050 -5.2050 -0.9008 -0.9008 0.1069 0.1069 1.0760 1.0760 1.3347 1.3347 2.8927 2.8927 3.4219 3.4219 4.0858 4.0858 4.7236 4.7236 5.7222 5.7222 9.0621 9.0621 11.4319 11.4319 11.6297 11.6297 k = 0.5000 0.2887 0.3227 ( 1712 PWs) bands (ev): -12.3567 -12.3567 -5.2028 -5.2028 -0.8995 -0.8995 0.1079 0.1079 1.0708 1.0708 1.3340 1.3340 2.8897 2.8897 3.4198 3.4198 4.0811 4.0811 4.7234 4.7234 5.7314 5.7314 9.0670 9.0670 11.4292 11.4292 11.6342 11.6342 k = 0.5000 0.2887 0.3120 ( 1714 PWs) bands (ev): -12.3575 -12.3575 -5.1959 -5.1959 -0.8958 -0.8958 0.1111 0.1111 1.0551 1.0551 1.3321 1.3321 2.8805 2.8805 3.4136 3.4136 4.0671 4.0671 4.7232 4.7232 5.7584 5.7584 9.0816 9.0816 11.4212 11.4212 11.6480 11.6480 k = 0.5000 0.2887 0.3012 ( 1712 PWs) bands (ev): -12.3590 -12.3590 -5.1845 -5.1845 -0.8896 -0.8896 0.1162 0.1162 1.0287 1.0287 1.3294 1.3294 2.8648 2.8648 3.4039 3.4039 4.0446 4.0446 4.7234 4.7234 5.8019 5.8019 9.1058 9.1058 11.4077 11.4077 11.6711 11.6711 k = 0.5000 0.2887 0.2904 ( 1708 PWs) bands (ev): -12.3609 -12.3609 -5.1687 -5.1687 -0.8809 -0.8809 0.1234 0.1234 0.9919 0.9919 1.3264 1.3264 2.8421 2.8421 3.3913 3.3913 4.0145 4.0145 4.7246 4.7246 5.8601 5.8601 9.1391 9.1391 11.3884 11.3884 11.7036 11.7036 k = 0.5000 0.2887 0.2797 ( 1716 PWs) bands (ev): -12.3634 -12.3634 -5.1484 -5.1484 -0.8697 -0.8697 0.1325 0.1325 0.9448 0.9448 1.3235 1.3235 2.8120 2.8120 3.3767 3.3767 3.9777 3.9777 4.7274 4.7274 5.9308 5.9308 9.1811 9.1811 11.3633 11.3633 11.7453 11.7453 k = 0.5000 0.2887 0.2689 ( 1712 PWs) bands (ev): -12.3664 -12.3664 -5.1238 -5.1238 -0.8562 -0.8562 0.1435 0.1435 0.8881 0.8881 1.3209 1.3209 2.7741 2.7741 3.3608 3.3608 3.9355 3.9355 4.7323 4.7323 6.0121 6.0121 9.2313 9.2313 11.3327 11.3327 11.7960 11.7960 k = 0.5000 0.2887 0.2582 ( 1708 PWs) bands (ev): -12.3699 -12.3699 -5.0950 -5.0950 -0.8402 -0.8402 0.1561 0.1561 0.8227 0.8227 1.3187 1.3187 2.7284 2.7284 3.3444 3.3444 3.8887 3.8887 4.7394 4.7394 6.1022 6.1022 9.2891 9.2891 11.2966 11.2966 11.8553 11.8553 k = 0.5000 0.2887 0.2474 ( 1708 PWs) bands (ev): -12.3737 -12.3737 -5.0621 -5.0621 -0.8219 -0.8219 0.1702 0.1702 0.7498 0.7498 1.3169 1.3169 2.6751 2.6751 3.3277 3.3277 3.8384 3.8384 4.7487 4.7487 6.1995 6.1995 9.3537 9.3537 11.2554 11.2554 11.9226 11.9226 k = 0.5000 0.2887 0.2367 ( 1700 PWs) bands (ev): -12.3780 -12.3780 -5.0252 -5.0252 -0.8012 -0.8012 0.1853 0.1853 0.6706 0.6706 1.3154 1.3154 2.6149 2.6149 3.3109 3.3109 3.7856 3.7856 4.7601 4.7601 6.3026 6.3026 9.4245 9.4245 11.2092 11.2092 11.9973 11.9973 k = 0.5000 0.2887 0.2259 ( 1704 PWs) bands (ev): -12.3826 -12.3826 -4.9846 -4.9846 -0.7783 -0.7783 0.2005 0.2005 0.5868 0.5868 1.3143 1.3143 2.5485 2.5485 3.2933 3.2933 3.7313 3.7313 4.7733 4.7733 6.4106 6.4106 9.5007 9.5007 11.1583 11.1583 12.0790 12.0790 k = 0.5000 0.2887 0.2151 ( 1700 PWs) bands (ev): -12.3874 -12.3874 -4.9403 -4.9403 -0.7533 -0.7533 0.2137 0.2137 0.5017 0.5017 1.3133 1.3133 2.4770 2.4770 3.2743 3.2743 3.6768 3.6768 4.7879 4.7879 6.5225 6.5225 9.5815 9.5815 11.1029 11.1029 12.1670 12.1670 k = 0.5000 0.2887 0.2044 ( 1696 PWs) bands (ev): -12.3925 -12.3925 -4.8927 -4.8927 -0.7261 -0.7261 0.2185 0.2185 0.4222 0.4222 1.3125 1.3125 2.4015 2.4015 3.2527 3.2527 3.6237 3.6237 4.8036 4.8036 6.6374 6.6374 9.6661 9.6661 11.0433 11.0433 12.2604 12.2604 k = 0.5000 0.2887 0.1936 ( 1696 PWs) bands (ev): -12.3978 -12.3978 -4.8420 -4.8420 -0.6969 -0.6969 0.1967 0.1967 0.3676 0.3676 1.3117 1.3117 2.3229 2.3229 3.2269 3.2269 3.5739 3.5739 4.8200 4.8200 6.7548 6.7548 9.7537 9.7537 10.9798 10.9798 12.3586 12.3586 k = 0.5000 0.2887 0.1829 ( 1700 PWs) bands (ev): -12.4032 -12.4032 -4.7885 -4.7885 -0.6659 -0.6659 0.1321 0.1321 0.3545 0.3545 1.3110 1.3110 2.2424 2.2424 3.1953 3.1953 3.5293 3.5293 4.8368 4.8368 6.8741 6.8741 9.8436 9.8436 10.9125 10.9125 12.4608 12.4608 k = 0.5000 0.2887 0.1721 ( 1700 PWs) bands (ev): -12.4086 -12.4086 -4.7325 -4.7325 -0.6334 -0.6334 0.0427 0.0427 0.3659 0.3659 1.3100 1.3100 2.1608 2.1608 3.1569 3.1569 3.4915 3.4915 4.8536 4.8536 6.9947 6.9947 9.9349 9.9349 10.8419 10.8419 12.5662 12.5662 k = 0.5000 0.2887 0.1614 ( 1700 PWs) bands (ev): -12.4141 -12.4141 -4.6743 -4.6743 -0.5995 -0.5995 -0.0554 -0.0554 0.3866 0.3866 1.3088 1.3088 2.0791 2.0791 3.1113 3.1113 3.4609 3.4609 4.8703 4.8703 7.1162 7.1162 10.0268 10.0268 10.7682 10.7682 12.6738 12.6738 k = 0.5000 0.2887 0.1506 ( 1700 PWs) bands (ev): -12.4195 -12.4195 -4.6145 -4.6145 -0.5652 -0.5652 -0.1557 -0.1557 0.4113 0.4113 1.3070 1.3070 1.9984 1.9984 3.0594 3.0594 3.4372 3.4372 4.8865 4.8865 7.2380 7.2380 10.1184 10.1184 10.6917 10.6917 12.7827 12.7827 k = 0.5000 0.2887 0.1398 ( 1692 PWs) bands (ev): -12.4248 -12.4248 -4.5533 -4.5533 -0.5322 -0.5322 -0.2542 -0.2542 0.4379 0.4379 1.3042 1.3042 1.9196 1.9196 3.0030 3.0030 3.4190 3.4190 4.9020 4.9020 7.3599 7.3599 10.2088 10.2088 10.6130 10.6130 12.8921 12.8921 k = 0.5000 0.2887 0.1291 ( 1692 PWs) bands (ev): -12.4300 -12.4300 -4.4914 -4.4914 -0.5074 -0.5074 -0.3425 -0.3425 0.4656 0.4656 1.3001 1.3001 1.8440 1.8440 2.9437 2.9437 3.4052 3.4052 4.9168 4.9168 7.4812 7.4812 10.2966 10.2966 10.5326 10.5326 13.0007 13.0007 k = 0.5000 0.2887 0.1183 ( 1692 PWs) bands (ev): -12.4349 -12.4349 -4.4294 -4.4294 -0.5220 -0.5220 -0.3887 -0.3887 0.4935 0.4935 1.2936 1.2936 1.7729 1.7729 2.8832 2.8832 3.3947 3.3947 4.9306 4.9306 7.6014 7.6014 10.3764 10.3764 10.4559 10.4559 13.1075 13.1075 k = 0.5000 0.2887 0.1076 ( 1688 PWs) bands (ev): -12.4396 -12.4396 -4.3679 -4.3679 -0.5930 -0.5930 -0.3749 -0.3749 0.5214 0.5214 1.2839 1.2839 1.7080 1.7080 2.8227 2.8227 3.3866 3.3866 4.9434 4.9434 7.7201 7.7201 10.3560 10.3560 10.4746 10.4746 13.2114 13.2114 k = 0.5000 0.2887 0.0968 ( 1694 PWs) bands (ev): -12.4439 -12.4439 -4.3077 -4.3077 -0.6790 -0.6790 -0.3419 -0.3419 0.5485 0.5485 1.2696 1.2696 1.6513 1.6513 2.7636 2.7636 3.3802 3.3802 4.9552 4.9552 7.8365 7.8365 10.2740 10.2740 10.5496 10.5496 13.3110 13.3110 k = 0.5000 0.2887 0.0861 ( 1692 PWs) bands (ev): -12.4480 -12.4480 -4.2497 -4.2497 -0.7645 -0.7645 -0.3047 -0.3047 0.5745 0.5745 1.2494 1.2494 1.6047 1.6047 2.7068 2.7068 3.3752 3.3752 4.9657 4.9657 7.9499 7.9499 10.1895 10.1895 10.6220 10.6220 13.4053 13.4053 k = 0.5000 0.2887 0.0753 ( 1686 PWs) bands (ev): -12.4516 -12.4516 -4.1948 -4.1948 -0.8452 -0.8452 -0.2669 -0.2669 0.5988 0.5988 1.2232 1.2232 1.5692 1.5692 2.6534 2.6534 3.3712 3.3712 4.9751 4.9751 8.0593 8.0593 10.1054 10.1054 10.6888 10.6888 13.4929 13.4929 k = 0.5000 0.2887 0.0645 ( 1688 PWs) bands (ev): -12.4549 -12.4549 -4.1439 -4.1439 -0.9191 -0.9191 -0.2303 -0.2303 0.6210 0.6210 1.1919 1.1919 1.5443 1.5443 2.6044 2.6044 3.3681 3.3681 4.9833 4.9833 8.1632 8.1632 10.0232 10.0232 10.7488 10.7488 13.5725 13.5725 k = 0.5000 0.2887 0.0538 ( 1680 PWs) bands (ev): -12.4577 -12.4577 -4.0983 -4.0983 -0.9847 -0.9847 -0.1961 -0.1961 0.6407 0.6407 1.1583 1.1583 1.5283 1.5283 2.5606 2.5606 3.3657 3.3657 4.9903 4.9903 8.2601 8.2601 9.9450 9.9450 10.8014 10.8014 13.6427 13.6427 k = 0.5000 0.2887 0.0430 ( 1680 PWs) bands (ev): -12.4600 -12.4600 -4.0590 -4.0590 -1.0406 -1.0406 -0.1655 -0.1655 0.6574 0.6574 1.1255 1.1255 1.5189 1.5189 2.5231 2.5231 3.3638 3.3638 4.9960 4.9960 8.3473 8.3473 9.8729 9.8729 10.8454 10.8454 13.7022 13.7022 k = 0.5000 0.2887 0.0323 ( 1672 PWs) bands (ev): -12.4618 -12.4618 -4.0270 -4.0270 -1.0856 -1.0856 -0.1398 -0.1398 0.6708 0.6708 1.0965 1.0965 1.5138 1.5138 2.4928 2.4928 3.3624 3.3624 5.0004 5.0004 8.4220 8.4220 9.8101 9.8101 10.8804 10.8804 13.7500 13.7500 k = 0.5000 0.2887 0.0215 ( 1670 PWs) bands (ev): -12.4631 -12.4631 -4.0034 -4.0034 -1.1186 -1.1186 -0.1203 -0.1203 0.6805 0.6805 1.0738 1.0738 1.5114 1.5114 2.4704 2.4704 3.3615 3.3615 5.0036 5.0036 8.4800 8.4800 9.7605 9.7605 10.9058 10.9058 13.7848 13.7848 k = 0.5000 0.2887 0.0108 ( 1670 PWs) bands (ev): -12.4639 -12.4639 -3.9889 -3.9889 -1.1388 -1.1388 -0.1081 -0.1081 0.6864 0.6864 1.0594 1.0594 1.5104 1.5104 2.4567 2.4567 3.3609 3.3609 5.0055 5.0055 8.5172 8.5172 9.7284 9.7284 10.9211 10.9211 13.8061 13.8061 k = 0.5000 0.2887-0.0000 ( 1670 PWs) bands (ev): -12.4642 -12.4642 -3.9841 -3.9841 -1.1456 -1.1456 -0.1039 -0.1039 0.6884 0.6884 1.0544 1.0544 1.5102 1.5102 2.4521 2.4521 3.3607 3.3607 5.0061 5.0061 8.5301 8.5301 9.7172 9.7172 10.9263 10.9263 13.8132 13.8132 k = 0.3333 0.5774-0.0000 ( 1701 PWs) bands (ev): -12.4310 -12.4310 -3.9656 -3.9656 -1.0553 -1.0553 0.1755 0.1755 0.2434 0.4409 1.1098 1.3870 1.3870 1.6596 2.1295 2.5090 3.0636 3.0636 4.9807 4.9807 9.9699 9.9699 10.0819 10.1855 10.6152 10.6152 11.1942 11.2664 k = 0.3333 0.5774 0.0108 ( 1701 PWs) bands (ev): -12.4308 -12.4308 -3.9703 -3.9703 -1.0486 -1.0486 0.1717 0.1717 0.2406 0.4358 1.1145 1.3925 1.3925 1.6604 2.1335 2.5114 3.0636 3.0636 4.9799 4.9799 9.9466 9.9466 10.0684 10.1697 10.6372 10.6372 11.2082 11.2781 k = 0.3333 0.5774 0.0215 ( 1695 PWs) bands (ev): -12.4300 -12.4300 -3.9843 -3.9843 -1.0288 -1.0288 0.1605 0.1605 0.2325 0.4209 1.1281 1.4090 1.4090 1.6626 2.1454 2.5187 3.0638 3.0638 4.9778 4.9778 9.8841 9.8841 10.0296 10.1248 10.6955 10.6955 11.2477 11.3116 k = 0.3333 0.5774 0.0323 ( 1698 PWs) bands (ev): -12.4287 -12.4287 -4.0073 -4.0073 -0.9963 -0.9963 0.1426 0.1426 0.2192 0.3977 1.1491 1.4357 1.4357 1.6661 2.1653 2.5310 3.0641 3.0641 4.9742 4.9742 9.7965 9.7965 9.9691 10.0564 10.7760 10.7760 11.3070 11.3631 k = 0.3333 0.5774 0.0430 ( 1698 PWs) bands (ev): -12.4269 -12.4269 -4.0384 -4.0384 -0.9520 -0.9520 0.1190 0.1190 0.2013 0.3677 1.1759 1.4716 1.4716 1.6705 2.1929 2.5482 3.0644 3.0644 4.9692 4.9692 9.6942 9.6942 9.8916 9.9706 10.8685 10.8685 11.3802 11.4281 k = 0.3333 0.5774 0.0538 ( 1704 PWs) bands (ev): -12.4246 -12.4246 -4.0766 -4.0766 -0.8968 -0.8968 0.0907 0.0907 0.1792 0.3327 1.2065 1.5155 1.5155 1.6752 2.2281 2.5704 3.0650 3.0650 4.9627 4.9627 9.5833 9.5833 9.8013 9.8725 10.9668 10.9668 11.4621 11.5026 k = 0.3333 0.5774 0.0645 ( 1704 PWs) bands (ev): -12.4218 -12.4218 -4.1211 -4.1211 -0.8320 -0.8320 0.0590 0.0590 0.1538 0.2942 1.2393 1.5664 1.5664 1.6801 2.2705 2.5977 3.0656 3.0656 4.9549 4.9549 9.4671 9.4671 9.7014 9.7657 11.0678 11.0678 11.5494 11.5832 k = 0.3333 0.5774 0.0753 ( 1701 PWs) bands (ev): -12.4186 -12.4186 -4.1707 -4.1707 -0.7588 -0.7588 0.0249 0.0249 0.1255 0.2535 1.2730 1.6231 1.6231 1.6849 2.3196 2.6302 3.0663 3.0663 4.9457 4.9457 9.3476 9.3476 9.5945 9.6527 11.1696 11.1696 11.6397 11.6677 k = 0.3333 0.5774 0.0861 ( 1701 PWs) bands (ev): -12.4150 -12.4150 -4.2244 -4.2244 -0.6786 -0.6786 -0.0103 -0.0103 0.0951 0.2114 1.3067 1.6845 1.6845 1.6893 2.3749 2.6677 3.0672 3.0672 4.9351 4.9351 9.2260 9.2260 9.4824 9.5353 11.2710 11.2710 11.7312 11.7543 k = 0.3333 0.5774 0.0968 ( 1695 PWs) bands (ev): -12.4110 -12.4110 -4.2811 -4.2811 -0.5932 -0.5932 -0.0454 -0.0454 0.0631 0.1688 1.3394 1.6934 1.7498 1.7498 2.4357 2.7103 3.0683 3.0683 4.9232 4.9232 9.1032 9.1032 9.3665 9.4148 11.3712 11.3712 11.8228 11.8418 k = 0.3333 0.5774 0.1076 ( 1692 PWs) bands (ev): -12.4067 -12.4067 -4.3401 -4.3401 -0.5046 -0.5046 -0.0786 -0.0786 0.0301 0.1261 1.3706 1.6970 1.8181 1.8181 2.5014 2.7577 3.0695 3.0695 4.9100 4.9100 8.9799 8.9799 9.2479 9.2921 11.4698 11.4698 11.9139 11.9292 k = 0.3333 0.5774 0.1183 ( 1686 PWs) bands (ev): -12.4021 -12.4021 -4.4005 -4.4005 -0.4171 -0.4171 -0.1063 -0.1063 -0.0035 0.0840 1.4000 1.7002 1.8886 1.8886 2.5714 2.8098 3.0709 3.0709 4.8957 4.8957 8.8566 8.8566 9.1275 9.1681 11.5663 11.5663 12.0037 12.0160 k = 0.3333 0.5774 0.1291 ( 1695 PWs) bands (ev): -12.3972 -12.3972 -4.4614 -4.4614 -0.3407 -0.3407 -0.1190 -0.1190 -0.0372 0.0426 1.4273 1.7030 1.9607 1.9607 2.6449 2.8662 3.0724 3.0724 4.8801 4.8801 8.7337 8.7337 9.0060 9.0434 11.6604 11.6604 12.0918 12.1014 k = 0.3333 0.5774 0.1398 ( 1695 PWs) bands (ev): -12.3921 -12.3921 -4.5223 -4.5223 -0.2985 -0.2985 -0.0941 -0.0941 -0.0707 0.0024 1.4524 1.7055 2.0337 2.0337 2.7214 2.9265 3.0742 3.0742 4.8636 4.8636 8.6118 8.6118 8.8841 8.9186 11.7518 11.7518 12.1778 12.1851 k = 0.3333 0.5774 0.1506 ( 1689 PWs) bands (ev): -12.3869 -12.3869 -4.5825 -4.5825 -0.2988 -0.2988 -0.1035 -0.0365 -0.0239 -0.0239 1.4753 1.7076 2.1069 2.1069 2.8002 2.9903 3.0763 3.0763 4.8462 4.8462 8.4912 8.4912 8.7625 8.7944 11.8404 11.8404 12.2616 12.2669 k = 0.3333 0.5774 0.1614 ( 1695 PWs) bands (ev): -12.3815 -12.3815 -4.6415 -4.6415 -0.3192 -0.3192 -0.1356 -0.0738 0.0685 0.0685 1.4960 1.7095 2.1798 2.1798 2.8808 3.0570 3.0785 3.0785 4.8281 4.8281 8.3724 8.3724 8.6416 8.6711 11.9256 11.9256 12.3426 12.3462 k = 0.3333 0.5774 0.1721 ( 1695 PWs) bands (ev): -12.3761 -12.3761 -4.6988 -4.6988 -0.3458 -0.3458 -0.1666 -0.1094 0.1688 0.1688 1.5146 1.7112 2.2516 2.2516 2.9625 3.0811 3.0811 3.1261 4.8095 4.8095 8.2559 8.2559 8.5221 8.5494 12.0075 12.0075 12.4208 12.4229 k = 0.3333 0.5774 0.1829 ( 1692 PWs) bands (ev): -12.3708 -12.3708 -4.7540 -4.7540 -0.3739 -0.3739 -0.1963 -0.1432 0.2716 0.2716 1.5312 1.7126 2.3217 2.3217 3.0448 3.0840 3.0840 3.1969 4.7906 4.7906 8.1421 8.1421 8.4046 8.4299 12.0855 12.0855 12.4959 12.4967 k = 0.3333 0.5774 0.1936 ( 1692 PWs) bands (ev): -12.3654 -12.3654 -4.8068 -4.8068 -0.4018 -0.4018 -0.2245 -0.1750 0.3743 0.3743 1.5460 1.7139 2.3894 2.3894 3.0873 3.0873 3.1269 3.2687 4.7717 4.7717 8.0316 8.0316 8.2897 8.3132 12.1593 12.1593 12.5674 12.5677 k = 0.3333 0.5774 0.2044 ( 1692 PWs) bands (ev): -12.3602 -12.3602 -4.8569 -4.8569 -0.4286 -0.4286 -0.2511 -0.2048 0.4756 0.4756 1.5591 1.7150 2.4541 2.4541 3.0909 3.0909 3.2083 3.3408 4.7532 4.7532 7.9248 7.9248 8.1780 8.1998 12.2283 12.2283 12.6346 12.6358 k = 0.3333 0.5774 0.2151 ( 1692 PWs) bands (ev): -12.3552 -12.3552 -4.9039 -4.9039 -0.4540 -0.4540 -0.2760 -0.2324 0.5742 0.5742 1.5706 1.7160 2.5152 2.5152 3.0950 3.0950 3.2881 3.4124 4.7352 4.7352 7.8224 7.8224 8.0703 8.0906 12.2912 12.2912 12.6743 12.6743 k = 0.3333 0.5774 0.2259 ( 1695 PWs) bands (ev): -12.3504 -12.3504 -4.9476 -4.9476 -0.4775 -0.4775 -0.2991 -0.2578 0.6692 0.6692 1.5807 1.7169 2.5718 2.5718 3.0994 3.0994 3.3656 3.4827 4.7182 4.7182 7.7250 7.7250 7.9673 7.9861 12.3449 12.3449 12.5928 12.5928 k = 0.3333 0.5774 0.2367 ( 1695 PWs) bands (ev): -12.3459 -12.3459 -4.9877 -4.9877 -0.4992 -0.4992 -0.3202 -0.2810 0.7594 0.7594 1.5895 1.7176 2.6236 2.6236 3.1042 3.1042 3.4401 3.5509 4.7025 4.7025 7.6334 7.6334 7.8698 7.8874 12.3780 12.3780 12.5337 12.5337 k = 0.3333 0.5774 0.2474 ( 1686 PWs) bands (ev): -12.3417 -12.3417 -5.0242 -5.0242 -0.5188 -0.5188 -0.3392 -0.3019 0.8440 0.8440 1.5971 1.7183 2.6699 2.6699 3.1093 3.1093 3.5106 3.6158 4.6884 4.6884 7.5483 7.5483 7.7787 7.7951 12.3640 12.3640 12.5236 12.5236 k = 0.3333 0.5774 0.2582 ( 1686 PWs) bands (ev): -12.3378 -12.3378 -5.0567 -5.0567 -0.5363 -0.5363 -0.3562 -0.3203 0.9219 0.9219 1.6036 1.7188 2.7105 2.7105 3.1145 3.1145 3.5761 3.6766 4.6760 4.6760 7.4703 7.4703 7.6950 7.7104 12.3153 12.3153 12.5506 12.5506 k = 0.3333 0.5774 0.2689 ( 1686 PWs) bands (ev): -12.3344 -12.3344 -5.0852 -5.0852 -0.5515 -0.5515 -0.3710 -0.3364 0.9920 0.9920 1.6091 1.7193 2.7452 2.7452 3.1197 3.1197 3.6358 3.7322 4.6657 4.6657 7.4005 7.4005 7.6195 7.6341 12.2618 12.2618 12.5849 12.5849 k = 0.3333 0.5774 0.2797 ( 1686 PWs) bands (ev): -12.3315 -12.3315 -5.1095 -5.1095 -0.5645 -0.5645 -0.3836 -0.3501 1.0535 1.0535 1.6136 1.7197 2.7740 2.7740 3.1246 3.1246 3.6885 3.7816 4.6572 4.6572 7.3396 7.3396 7.5534 7.5672 12.2130 12.2130 12.6173 12.6173 k = 0.3333 0.5774 0.2904 ( 1686 PWs) bands (ev): -12.3290 -12.3290 -5.1296 -5.1296 -0.5751 -0.5751 -0.3940 -0.3613 1.1054 1.1054 1.6172 1.7200 2.7971 2.7971 3.1289 3.1289 3.7334 3.8238 4.6507 4.6507 7.2883 7.2883 7.4977 7.5108 12.1716 12.1716 12.6451 12.6451 k = 0.3333 0.5774 0.3012 ( 1686 PWs) bands (ev): -12.3271 -12.3271 -5.1453 -5.1453 -0.5835 -0.5835 -0.4021 -0.3700 1.1468 1.1468 1.6200 1.7202 2.8146 2.8146 3.1325 3.1325 3.7694 3.8578 4.6460 4.6460 7.2476 7.2476 7.4531 7.4658 12.1387 12.1387 12.6674 12.6674 k = 0.3333 0.5774 0.3120 ( 1686 PWs) bands (ev): -12.3256 -12.3256 -5.1565 -5.1565 -0.5894 -0.5894 -0.4079 -0.3763 1.1770 1.1770 1.6219 1.7204 2.8269 2.8269 3.1352 3.1352 3.7958 3.8827 4.6428 4.6428 7.2180 7.2180 7.4207 7.4330 12.1149 12.1149 12.6837 12.6837 k = 0.3333 0.5774 0.3227 ( 1692 PWs) bands (ev): -12.3248 -12.3248 -5.1633 -5.1633 -0.5930 -0.5930 -0.4114 -0.3801 1.1953 1.1953 1.6231 1.7205 2.8341 2.8341 3.1368 3.1368 3.8119 3.8979 4.6410 4.6410 7.1999 7.1999 7.4009 7.4131 12.1004 12.1004 12.6935 12.6935 k = 0.3333 0.5774 0.3335 ( 1698 PWs) bands (ev): -12.3245 -12.3245 -5.1656 -5.1656 -0.5943 -0.5943 -0.4126 -0.3814 1.2015 1.2015 1.6235 1.7205 2.8365 2.8365 3.1373 3.1373 3.8172 3.9030 4.6404 4.6404 7.1939 7.1939 7.3942 7.4063 12.0957 12.0957 12.6967 12.6967 Writing output data file AuCN.save init_run : 4.11s CPU 13.54s WALL ( 1 calls) electrons : 171.92s CPU 176.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.32s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 171.90s CPU 175.65s WALL ( 1 calls) v_of_rho : 0.07s CPU 0.89s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.06s CPU 0.57s WALL ( 1 calls) newd : 0.27s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 396 calls) cegterg : 151.59s CPU 153.18s WALL ( 637 calls) Called by sum_band: Called by *egterg: h_psi : 75.52s CPU 80.10s WALL ( 10210 calls) s_psi : 5.47s CPU 5.96s WALL ( 10210 calls) g_psi : 0.15s CPU 0.20s WALL ( 9177 calls) cdiaghg : 45.27s CPU 47.22s WALL ( 9573 calls) cegterg:over : 14.74s CPU 12.72s WALL ( 9177 calls) cegterg:upda : 1.87s CPU 1.99s WALL ( 9177 calls) cegterg:last : 1.67s CPU 1.69s WALL ( 2220 calls) Called by h_psi: h_psi:vloc : 62.76s CPU 67.34s WALL ( 10210 calls) h_psi:vnl : 12.72s CPU 12.60s WALL ( 10210 calls) add_vuspsi : 2.00s CPU 4.25s WALL ( 10210 calls) General routines calbec : 10.69s CPU 8.28s WALL ( 10210 calls) fft : 0.27s CPU 1.17s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 59.05s CPU 62.76s WALL ( 761892 calls) interpolate : 0.07s CPU 0.13s WALL ( 4 calls) davcio : 0.04s CPU 2.00s WALL ( 792 calls) Parallel routines fft_scatter : 44.38s CPU 45.55s WALL ( 761915 calls) PWSCF : 3m29.50s CPU 4m36.23s WALL This run was terminated on: 23:28:15 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=