Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57: 1 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HfS2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 17 5 911 554 91 Max 24 18 6 922 569 98 Sum 859 637 187 33039 20257 3381 bravais-lattice index = 14 lattice parameter (alat) = 6.8692 a.u. unit-cell volume = 450.7395 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.869154 celldm(2)= 1.000000 celldm(3)= 1.605777 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 1.605777 ) 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 0.622751 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 S 6.00 32.06500 S( 1.00) Hf 12.00 178.49000 Hf( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0115324), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0230649), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0345973), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0461297), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0576622), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0691946), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0807270), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0922595), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1037919), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1153243), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1268568), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1383892), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1499216), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1614541), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1729865), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1845189), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1960514), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.2075838), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.2191162), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.2306487), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2421811), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2537135), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2652460), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2767784), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2883108), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2998433), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.3113757), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.3113757), wk = 0.0027473 k( 170) = ( 0.0100000 0.0057735 0.3113757), wk = 0.0027473 k( 171) = ( 0.0200000 0.0115470 0.3113757), wk = 0.0027473 k( 172) = ( 0.0300000 0.0173205 0.3113757), wk = 0.0027473 k( 173) = ( 0.0400000 0.0230940 0.3113757), wk = 0.0027473 k( 174) = ( 0.0500000 0.0288675 0.3113757), wk = 0.0027473 k( 175) = ( 0.0600000 0.0346410 0.3113757), wk = 0.0027473 k( 176) = ( 0.0700000 0.0404145 0.3113757), wk = 0.0027473 k( 177) = ( 0.0800000 0.0461880 0.3113757), wk = 0.0027473 k( 178) = ( 0.0900000 0.0519615 0.3113757), wk = 0.0027473 k( 179) = ( 0.1000000 0.0577350 0.3113757), wk = 0.0027473 k( 180) = ( 0.1100000 0.0635085 0.3113757), wk = 0.0027473 k( 181) = ( 0.1200000 0.0692820 0.3113757), wk = 0.0027473 k( 182) = ( 0.1300000 0.0750555 0.3113757), wk = 0.0027473 k( 183) = ( 0.1400000 0.0808290 0.3113757), wk = 0.0027473 k( 184) = ( 0.1500000 0.0866025 0.3113757), wk = 0.0027473 k( 185) = ( 0.1600000 0.0923760 0.3113757), wk = 0.0027473 k( 186) = ( 0.1700000 0.0981495 0.3113757), wk = 0.0027473 k( 187) = ( 0.1800000 0.1039230 0.3113757), wk = 0.0027473 k( 188) = ( 0.1900000 0.1096966 0.3113757), wk = 0.0027473 k( 189) = ( 0.2000000 0.1154701 0.3113757), wk = 0.0027473 k( 190) = ( 0.2100000 0.1212436 0.3113757), wk = 0.0027473 k( 191) = ( 0.2200000 0.1270171 0.3113757), wk = 0.0027473 k( 192) = ( 0.2300000 0.1327906 0.3113757), wk = 0.0027473 k( 193) = ( 0.2400000 0.1385641 0.3113757), wk = 0.0027473 k( 194) = ( 0.2500000 0.1443376 0.3113757), wk = 0.0027473 k( 195) = ( 0.2600000 0.1501111 0.3113757), wk = 0.0027473 k( 196) = ( 0.2700000 0.1558846 0.3113757), wk = 0.0027473 k( 197) = ( 0.2800000 0.1616581 0.3113757), wk = 0.0027473 k( 198) = ( 0.2900000 0.1674316 0.3113757), wk = 0.0027473 k( 199) = ( 0.3000000 0.1732051 0.3113757), wk = 0.0027473 k( 200) = ( 0.3100000 0.1789786 0.3113757), wk = 0.0027473 k( 201) = ( 0.3200000 0.1847521 0.3113757), wk = 0.0027473 k( 202) = ( 0.3300000 0.1905256 0.3113757), wk = 0.0027473 k( 203) = ( 0.3400000 0.1962991 0.3113757), wk = 0.0027473 k( 204) = ( 0.3500000 0.2020726 0.3113757), wk = 0.0027473 k( 205) = ( 0.3600000 0.2078461 0.3113757), wk = 0.0027473 k( 206) = ( 0.3700000 0.2136196 0.3113757), wk = 0.0027473 k( 207) = ( 0.3800000 0.2193931 0.3113757), wk = 0.0027473 k( 208) = ( 0.3900000 0.2251666 0.3113757), wk = 0.0027473 k( 209) = ( 0.4000000 0.2309401 0.3113757), wk = 0.0027473 k( 210) = ( 0.4100000 0.2367136 0.3113757), wk = 0.0027473 k( 211) = ( 0.4200000 0.2424871 0.3113757), wk = 0.0027473 k( 212) = ( 0.4300000 0.2482606 0.3113757), wk = 0.0027473 k( 213) = ( 0.4400000 0.2540341 0.3113757), wk = 0.0027473 k( 214) = ( 0.4500000 0.2598076 0.3113757), wk = 0.0027473 k( 215) = ( 0.4600000 0.2655811 0.3113757), wk = 0.0027473 k( 216) = ( 0.4700000 0.2713546 0.3113757), wk = 0.0027473 k( 217) = ( 0.4800000 0.2771281 0.3113757), wk = 0.0027473 k( 218) = ( 0.4900000 0.2829016 0.3113757), wk = 0.0027473 k( 219) = ( 0.5000000 0.2886751 0.3113757), wk = 0.0027473 k( 220) = ( 0.5000000 0.2886751 0.3113757), wk = 0.0027473 k( 221) = ( 0.4942529 0.2986294 0.3113757), wk = 0.0027473 k( 222) = ( 0.4885058 0.3085838 0.3113757), wk = 0.0027473 k( 223) = ( 0.4827586 0.3185381 0.3113757), wk = 0.0027473 k( 224) = ( 0.4770115 0.3284924 0.3113757), wk = 0.0027473 k( 225) = ( 0.4712644 0.3384467 0.3113757), wk = 0.0027473 k( 226) = ( 0.4655172 0.3484010 0.3113757), wk = 0.0027473 k( 227) = ( 0.4597701 0.3583553 0.3113757), wk = 0.0027473 k( 228) = ( 0.4540230 0.3683097 0.3113757), wk = 0.0027473 k( 229) = ( 0.4482759 0.3782640 0.3113757), wk = 0.0027473 k( 230) = ( 0.4425287 0.3882183 0.3113757), wk = 0.0027473 k( 231) = ( 0.4367816 0.3981726 0.3113757), wk = 0.0027473 k( 232) = ( 0.4310345 0.4081269 0.3113757), wk = 0.0027473 k( 233) = ( 0.4252874 0.4180812 0.3113757), wk = 0.0027473 k( 234) = ( 0.4195402 0.4280355 0.3113757), wk = 0.0027473 k( 235) = ( 0.4137931 0.4379899 0.3113757), wk = 0.0027473 k( 236) = ( 0.4080460 0.4479442 0.3113757), wk = 0.0027473 k( 237) = ( 0.4022988 0.4578985 0.3113757), wk = 0.0027473 k( 238) = ( 0.3965517 0.4678528 0.3113757), wk = 0.0027473 k( 239) = ( 0.3908046 0.4778071 0.3113757), wk = 0.0027473 k( 240) = ( 0.3850575 0.4877614 0.3113757), wk = 0.0027473 k( 241) = ( 0.3793103 0.4977157 0.3113757), wk = 0.0027473 k( 242) = ( 0.3735632 0.5076701 0.3113757), wk = 0.0027473 k( 243) = ( 0.3678161 0.5176244 0.3113757), wk = 0.0027473 k( 244) = ( 0.3620690 0.5275787 0.3113757), wk = 0.0027473 k( 245) = ( 0.3563218 0.5375330 0.3113757), wk = 0.0027473 k( 246) = ( 0.3505747 0.5474873 0.3113757), wk = 0.0027473 k( 247) = ( 0.3448276 0.5574416 0.3113757), wk = 0.0027473 k( 248) = ( 0.3390805 0.5673960 0.3113757), wk = 0.0027473 k( 249) = ( 0.3333333 0.5773503 0.3113757), wk = 0.0027473 k( 250) = ( 0.3333333 0.5773503 0.3113757), wk = 0.0027473 k( 251) = ( 0.3275862 0.5673960 0.3113757), wk = 0.0027473 k( 252) = ( 0.3218391 0.5574416 0.3113757), wk = 0.0027473 k( 253) = ( 0.3160920 0.5474873 0.3113757), wk = 0.0027473 k( 254) = ( 0.3103448 0.5375330 0.3113757), wk = 0.0027473 k( 255) = ( 0.3045977 0.5275787 0.3113757), wk = 0.0027473 k( 256) = ( 0.2988506 0.5176244 0.3113757), wk = 0.0027473 k( 257) = ( 0.2931034 0.5076701 0.3113757), wk = 0.0027473 k( 258) = ( 0.2873563 0.4977157 0.3113757), wk = 0.0027473 k( 259) = ( 0.2816092 0.4877614 0.3113757), wk = 0.0027473 k( 260) = ( 0.2758621 0.4778071 0.3113757), wk = 0.0027473 k( 261) = ( 0.2701149 0.4678528 0.3113757), wk = 0.0027473 k( 262) = ( 0.2643678 0.4578985 0.3113757), wk = 0.0027473 k( 263) = ( 0.2586207 0.4479442 0.3113757), wk = 0.0027473 k( 264) = ( 0.2528736 0.4379899 0.3113757), wk = 0.0027473 k( 265) = ( 0.2471264 0.4280355 0.3113757), wk = 0.0027473 k( 266) = ( 0.2413793 0.4180812 0.3113757), wk = 0.0027473 k( 267) = ( 0.2356322 0.4081269 0.3113757), wk = 0.0027473 k( 268) = ( 0.2298851 0.3981726 0.3113757), wk = 0.0027473 k( 269) = ( 0.2241379 0.3882183 0.3113757), wk = 0.0027473 k( 270) = ( 0.2183908 0.3782640 0.3113757), wk = 0.0027473 k( 271) = ( 0.2126437 0.3683097 0.3113757), wk = 0.0027473 k( 272) = ( 0.2068966 0.3583553 0.3113757), wk = 0.0027473 k( 273) = ( 0.2011494 0.3484010 0.3113757), wk = 0.0027473 k( 274) = ( 0.1954023 0.3384467 0.3113757), wk = 0.0027473 k( 275) = ( 0.1896552 0.3284924 0.3113757), wk = 0.0027473 k( 276) = ( 0.1839080 0.3185381 0.3113757), wk = 0.0027473 k( 277) = ( 0.1781609 0.3085838 0.3113757), wk = 0.0027473 k( 278) = ( 0.1724138 0.2986294 0.3113757), wk = 0.0027473 k( 279) = ( 0.1666667 0.2886751 0.3113757), wk = 0.0027473 k( 280) = ( 0.1609195 0.2787208 0.3113757), wk = 0.0027473 k( 281) = ( 0.1551724 0.2687665 0.3113757), wk = 0.0027473 k( 282) = ( 0.1494253 0.2588122 0.3113757), wk = 0.0027473 k( 283) = ( 0.1436782 0.2488579 0.3113757), wk = 0.0027473 k( 284) = ( 0.1379310 0.2389036 0.3113757), wk = 0.0027473 k( 285) = ( 0.1321839 0.2289492 0.3113757), wk = 0.0027473 k( 286) = ( 0.1264368 0.2189949 0.3113757), wk = 0.0027473 k( 287) = ( 0.1206897 0.2090406 0.3113757), wk = 0.0027473 k( 288) = ( 0.1149425 0.1990863 0.3113757), wk = 0.0027473 k( 289) = ( 0.1091954 0.1891320 0.3113757), wk = 0.0027473 k( 290) = ( 0.1034483 0.1791777 0.3113757), wk = 0.0027473 k( 291) = ( 0.0977012 0.1692234 0.3113757), wk = 0.0027473 k( 292) = ( 0.0919540 0.1592690 0.3113757), wk = 0.0027473 k( 293) = ( 0.0862069 0.1493147 0.3113757), wk = 0.0027473 k( 294) = ( 0.0804598 0.1393604 0.3113757), wk = 0.0027473 k( 295) = ( 0.0747126 0.1294061 0.3113757), wk = 0.0027473 k( 296) = ( 0.0689655 0.1194518 0.3113757), wk = 0.0027473 k( 297) = ( 0.0632184 0.1094975 0.3113757), wk = 0.0027473 k( 298) = ( 0.0574713 0.0995431 0.3113757), wk = 0.0027473 k( 299) = ( 0.0517241 0.0895888 0.3113757), wk = 0.0027473 k( 300) = ( 0.0459770 0.0796345 0.3113757), wk = 0.0027473 k( 301) = ( 0.0402299 0.0696802 0.3113757), wk = 0.0027473 k( 302) = ( 0.0344828 0.0597259 0.3113757), wk = 0.0027473 k( 303) = ( 0.0287356 0.0497716 0.3113757), wk = 0.0027473 k( 304) = ( 0.0229885 0.0398173 0.3113757), wk = 0.0027473 k( 305) = ( 0.0172414 0.0298629 0.3113757), wk = 0.0027473 k( 306) = ( 0.0114942 0.0199086 0.3113757), wk = 0.0027473 k( 307) = ( 0.0057471 0.0099543 0.3113757), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.3113757), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.3113757), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.2998433), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.2883108), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.2767784), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2652460), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2537135), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2421811), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2306487), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2191162), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2075838), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.1960514), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.1845189), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1729865), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1614541), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1499216), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1383892), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1268568), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1153243), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1037919), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.0922595), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.0807270), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0691946), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0576622), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0461297), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0345973), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0230649), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0115324), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.0115324), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.0230649), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0345973), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0461297), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0576622), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0691946), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0807270), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0922595), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.1037919), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.1153243), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1268568), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1383892), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1499216), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1614541), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1729865), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1845189), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1960514), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.2075838), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.2191162), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2306487), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2421811), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2537135), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2652460), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2767784), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2883108), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2998433), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.3113757), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 -0.0000000 0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 -0.0000000 0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0000000 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 -0.0000000 0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 -0.0000000 0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 -0.0000000 0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.0000000 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 -0.0000000 0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 -0.0000000 0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 -0.0000000 0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 -0.0000000 0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 -0.0000000 0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 -0.0000000 0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 -0.0000000 0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 -0.0000000 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 -0.0000000 0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.0000000 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 -0.0000000 0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 -0.0000000 0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 -0.0000000 0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 -0.0000000 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 -0.0000000 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 -0.0000000 0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.0114942 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.0229885 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.0459770 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.0804598 0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.0919540 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.1034483 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.1149425 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.1494253 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.1609195 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.1839080 0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.1954023 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.2068965 0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.2183908 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.2413793 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.2528736 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.2988506 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.3218391 0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.3160920 0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.3045977 0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.2873563 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.2643678 0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.2528736 0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.2471264 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.2183908 0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.2126437 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.2011494 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.1839080 0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.1781609 0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.1609195 0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.1436782 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.1321839 0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.1264368 0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1091954 0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.0977012 0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.0804598 0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.0632184 0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0574713 0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0402299 0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0287356 0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0229885 0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0114942 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0057471 0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1481481), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0100000 -0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0200000 -0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0300000 -0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0400000 -0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0600000 -0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0700000 -0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0800000 -0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1200000 -0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1400000 -0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1600000 -0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.2100000 -0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2300000 -0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2400000 -0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2700000 -0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2800000 -0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3200000 -0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4200000 -0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4600000 -0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4800000 -0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.4942529 0.0114942 0.5000000), wk = 0.0027473 k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473 k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473 k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473 k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473 k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473 k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473 k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473 k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473 k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473 k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473 k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473 k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473 k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473 k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473 k( 236) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0027473 k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473 k( 238) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0027473 k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473 k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473 k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473 k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473 k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473 k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473 k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473 k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473 k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473 k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473 k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473 k( 253) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0027473 k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473 k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473 k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473 k( 257) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0027473 k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473 k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473 k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473 k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473 k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473 k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473 k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473 k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473 k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473 k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473 k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473 k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473 k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473 k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473 k( 272) = ( 0.2068966 0.2068965 0.5000000), wk = 0.0027473 k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473 k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473 k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473 k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473 k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473 k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473 k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473 k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473 k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473 k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473 k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473 k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473 k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473 k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473 k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473 k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473 k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473 k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473 k( 291) = ( 0.0977012 0.0977012 0.5000000), wk = 0.0027473 k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473 k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473 k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473 k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473 k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473 k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473 k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473 k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473 k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473 k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473 k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473 k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473 k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473 k( 306) = ( 0.0114942 0.0114942 0.5000000), wk = 0.0027473 k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 309) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027473 k( 310) = ( 0.5000000 -0.0000000 0.4814815), wk = 0.0027473 k( 311) = ( 0.5000000 -0.0000000 0.4629630), wk = 0.0027473 k( 312) = ( 0.5000000 -0.0000000 0.4444444), wk = 0.0027473 k( 313) = ( 0.5000000 -0.0000000 0.4259259), wk = 0.0027473 k( 314) = ( 0.5000000 -0.0000000 0.4074074), wk = 0.0027473 k( 315) = ( 0.5000000 -0.0000000 0.3888889), wk = 0.0027473 k( 316) = ( 0.5000000 -0.0000000 0.3703704), wk = 0.0027473 k( 317) = ( 0.5000000 -0.0000000 0.3518518), wk = 0.0027473 k( 318) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0027473 k( 319) = ( 0.5000000 -0.0000000 0.3148148), wk = 0.0027473 k( 320) = ( 0.5000000 -0.0000000 0.2962963), wk = 0.0027473 k( 321) = ( 0.5000000 -0.0000000 0.2777778), wk = 0.0027473 k( 322) = ( 0.5000000 -0.0000000 0.2592593), wk = 0.0027473 k( 323) = ( 0.5000000 -0.0000000 0.2407407), wk = 0.0027473 k( 324) = ( 0.5000000 -0.0000000 0.2222222), wk = 0.0027473 k( 325) = ( 0.5000000 -0.0000000 0.2037037), wk = 0.0027473 k( 326) = ( 0.5000000 -0.0000000 0.1851852), wk = 0.0027473 k( 327) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0027473 k( 328) = ( 0.5000000 -0.0000000 0.1481481), wk = 0.0027473 k( 329) = ( 0.5000000 -0.0000000 0.1296296), wk = 0.0027473 k( 330) = ( 0.5000000 -0.0000000 0.1111111), wk = 0.0027473 k( 331) = ( 0.5000000 -0.0000000 0.0925926), wk = 0.0027473 k( 332) = ( 0.5000000 -0.0000000 0.0740741), wk = 0.0027473 k( 333) = ( 0.5000000 -0.0000000 0.0555556), wk = 0.0027473 k( 334) = ( 0.5000000 -0.0000000 0.0370370), wk = 0.0027473 k( 335) = ( 0.5000000 -0.0000000 0.0185185), wk = 0.0027473 k( 336) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1481481), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3518518), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 33039 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 20257 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 32) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 913) G-vector shells 0.00 Mb ( 442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 156, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./HfS2.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.2 secs Computing kpt #: 23 total cpu time spent up to now is 6.4 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 7.0 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.4 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.2 secs Computing kpt #: 33 total cpu time spent up to now is 8.4 secs Computing kpt #: 34 total cpu time spent up to now is 8.6 secs Computing kpt #: 35 total cpu time spent up to now is 8.8 secs Computing kpt #: 36 total cpu time spent up to now is 9.0 secs Computing kpt #: 37 total cpu time spent up to now is 9.1 secs Computing kpt #: 38 total cpu time spent up to now is 9.3 secs Computing kpt #: 39 total cpu time spent up to now is 9.5 secs Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 9.9 secs Computing kpt #: 42 total cpu time spent up to now is 10.1 secs Computing kpt #: 43 total cpu time spent up to now is 10.3 secs Computing kpt #: 44 total cpu time spent up to now is 10.5 secs Computing kpt #: 45 total cpu time spent up to now is 10.7 secs Computing kpt #: 46 total cpu time spent up to now is 10.9 secs Computing kpt #: 47 total cpu time spent up to now is 11.1 secs Computing kpt #: 48 total cpu time spent up to now is 11.3 secs Computing kpt #: 49 total cpu time spent up to now is 11.5 secs Computing kpt #: 50 total cpu time spent up to now is 11.7 secs Computing kpt #: 51 total cpu time spent up to now is 11.9 secs Computing kpt #: 52 total cpu time spent up to now is 12.1 secs Computing kpt #: 53 total cpu time spent up to now is 12.3 secs Computing kpt #: 54 total cpu time spent up to now is 12.5 secs Computing kpt #: 55 total cpu time spent up to now is 12.7 secs Computing kpt #: 56 total cpu time spent up to now is 12.9 secs Computing kpt #: 57 total cpu time spent up to now is 13.1 secs Computing kpt #: 58 total cpu time spent up to now is 13.3 secs Computing kpt #: 59 total cpu time spent up to now is 13.5 secs Computing kpt #: 60 total cpu time spent up to now is 13.7 secs Computing kpt #: 61 total cpu time spent up to now is 13.8 secs Computing kpt #: 62 total cpu time spent up to now is 14.0 secs Computing kpt #: 63 total cpu time spent up to now is 14.2 secs Computing kpt #: 64 total cpu time spent up to now is 14.4 secs Computing kpt #: 65 total cpu time spent up to now is 14.6 secs Computing kpt #: 66 total cpu time spent up to now is 14.7 secs Computing kpt #: 67 total cpu time spent up to now is 14.9 secs Computing kpt #: 68 total cpu time spent up to now is 15.1 secs Computing kpt #: 69 total cpu time spent up to now is 15.2 secs Computing kpt #: 70 total cpu time spent up to now is 15.4 secs Computing kpt #: 71 total cpu time spent up to now is 15.6 secs Computing kpt #: 72 total cpu time spent up to now is 15.8 secs Computing kpt #: 73 total cpu time spent up to now is 15.9 secs Computing kpt #: 74 total cpu time spent up to now is 16.1 secs Computing kpt #: 75 total cpu time spent up to now is 16.3 secs Computing kpt #: 76 total cpu time spent up to now is 16.5 secs Computing kpt #: 77 total cpu time spent up to now is 16.6 secs Computing kpt #: 78 total cpu time spent up to now is 16.8 secs Computing kpt #: 79 total cpu time spent up to now is 17.0 secs Computing kpt #: 80 total cpu time spent up to now is 17.2 secs Computing kpt #: 81 total cpu time spent up to now is 17.4 secs Computing kpt #: 82 total cpu time spent up to now is 17.5 secs Computing kpt #: 83 total cpu time spent up to now is 17.7 secs Computing kpt #: 84 total cpu time spent up to now is 17.9 secs Computing kpt #: 85 total cpu time spent up to now is 18.1 secs Computing kpt #: 86 total cpu time spent up to now is 18.3 secs Computing kpt #: 87 total cpu time spent up to now is 18.4 secs Computing kpt #: 88 total cpu time spent up to now is 18.6 secs Computing kpt #: 89 total cpu time spent up to now is 18.8 secs Computing kpt #: 90 total cpu time spent up to now is 19.0 secs Computing kpt #: 91 total cpu time spent up to now is 19.1 secs Computing kpt #: 92 total cpu time spent up to now is 19.3 secs Computing kpt #: 93 total cpu time spent up to now is 19.4 secs Computing kpt #: 94 total cpu time spent up to now is 19.6 secs Computing kpt #: 95 total cpu time spent up to now is 19.8 secs Computing kpt #: 96 total cpu time spent up to now is 19.9 secs Computing kpt #: 97 total cpu time spent up to now is 20.1 secs Computing kpt #: 98 total cpu time spent up to now is 20.2 secs Computing kpt #: 99 total cpu time spent up to now is 20.4 secs Computing kpt #: 100 total cpu time spent up to now is 20.5 secs Computing kpt #: 101 total cpu time spent up to now is 20.7 secs Computing kpt #: 102 total cpu time spent up to now is 20.8 secs Computing kpt #: 103 total cpu time spent up to now is 21.0 secs Computing kpt #: 104 total cpu time spent up to now is 21.1 secs Computing kpt #: 105 total cpu time spent up to now is 21.3 secs Computing kpt #: 106 total cpu time spent up to now is 21.4 secs Computing kpt #: 107 total cpu time spent up to now is 21.6 secs Computing kpt #: 108 total cpu time spent up to now is 21.7 secs Computing kpt #: 109 total cpu time spent up to now is 21.9 secs Computing kpt #: 110 total cpu time spent up to now is 22.0 secs Computing kpt #: 111 total cpu time spent up to now is 22.2 secs Computing kpt #: 112 total cpu time spent up to now is 22.4 secs Computing kpt #: 113 total cpu time spent up to now is 22.5 secs Computing kpt #: 114 total cpu time spent up to now is 22.7 secs Computing kpt #: 115 total cpu time spent up to now is 22.9 secs Computing kpt #: 116 total cpu time spent up to now is 23.0 secs Computing kpt #: 117 total cpu time spent up to now is 23.2 secs Computing kpt #: 118 total cpu time spent up to now is 23.3 secs Computing kpt #: 119 total cpu time spent up to now is 23.5 secs Computing kpt #: 120 total cpu time spent up to now is 23.7 secs Computing kpt #: 121 total cpu time spent up to now is 23.9 secs Computing kpt #: 122 total cpu time spent up to now is 24.0 secs Computing kpt #: 123 total cpu time spent up to now is 24.2 secs Computing kpt #: 124 total cpu time spent up to now is 24.4 secs Computing kpt #: 125 total cpu time spent up to now is 24.6 secs Computing kpt #: 126 total cpu time spent up to now is 24.8 secs Computing kpt #: 127 total cpu time spent up to now is 25.0 secs Computing kpt #: 128 total cpu time spent up to now is 25.2 secs Computing kpt #: 129 total cpu time spent up to now is 25.4 secs Computing kpt #: 130 total cpu time spent up to now is 25.6 secs Computing kpt #: 131 total cpu time spent up to now is 25.8 secs Computing kpt #: 132 total cpu time spent up to now is 26.0 secs Computing kpt #: 133 total cpu time spent up to now is 26.2 secs Computing kpt #: 134 total cpu time spent up to now is 26.3 secs Computing kpt #: 135 total cpu time spent up to now is 26.5 secs Computing kpt #: 136 total cpu time spent up to now is 26.7 secs Computing kpt #: 137 total cpu time spent up to now is 26.9 secs Computing kpt #: 138 total cpu time spent up to now is 27.1 secs Computing kpt #: 139 total cpu time spent up to now is 27.3 secs Computing kpt #: 140 total cpu time spent up to now is 27.5 secs Computing kpt #: 141 total cpu time spent up to now is 27.8 secs Computing kpt #: 142 total cpu time spent up to now is 28.0 secs Computing kpt #: 143 total cpu time spent up to now is 28.2 secs Computing kpt #: 144 total cpu time spent up to now is 28.4 secs Computing kpt #: 145 total cpu time spent up to now is 28.6 secs Computing kpt #: 146 total cpu time spent up to now is 28.9 secs Computing kpt #: 147 total cpu time spent up to now is 29.1 secs Computing kpt #: 148 total cpu time spent up to now is 29.3 secs Computing kpt #: 149 total cpu time spent up to now is 29.5 secs Computing kpt #: 150 total cpu time spent up to now is 29.7 secs Computing kpt #: 151 total cpu time spent up to now is 29.9 secs Computing kpt #: 152 total cpu time spent up to now is 30.1 secs Computing kpt #: 153 total cpu time spent up to now is 30.3 secs Computing kpt #: 154 total cpu time spent up to now is 30.5 secs Computing kpt #: 155 total cpu time spent up to now is 30.7 secs Computing kpt #: 156 total cpu time spent up to now is 30.9 secs Computing kpt #: 157 total cpu time spent up to now is 31.1 secs Computing kpt #: 158 total cpu time spent up to now is 31.3 secs Computing kpt #: 159 total cpu time spent up to now is 31.5 secs Computing kpt #: 160 total cpu time spent up to now is 31.7 secs Computing kpt #: 161 total cpu time spent up to now is 31.9 secs Computing kpt #: 162 total cpu time spent up to now is 32.1 secs Computing kpt #: 163 total cpu time spent up to now is 32.3 secs Computing kpt #: 164 total cpu time spent up to now is 32.5 secs Computing kpt #: 165 total cpu time spent up to now is 32.7 secs Computing kpt #: 166 total cpu time spent up to now is 32.9 secs Computing kpt #: 167 total cpu time spent up to now is 33.1 secs Computing kpt #: 168 total cpu time spent up to now is 33.3 secs Computing kpt #: 169 total cpu time spent up to now is 33.5 secs Computing kpt #: 170 total cpu time spent up to now is 33.7 secs Computing kpt #: 171 total cpu time spent up to now is 33.9 secs Computing kpt #: 172 total cpu time spent up to now is 34.1 secs Computing kpt #: 173 total cpu time spent up to now is 34.3 secs Computing kpt #: 174 total cpu time spent up to now is 34.5 secs Computing kpt #: 175 total cpu time spent up to now is 34.7 secs Computing kpt #: 176 total cpu time spent up to now is 34.8 secs Computing kpt #: 177 total cpu time spent up to now is 35.0 secs Computing kpt #: 178 total cpu time spent up to now is 35.2 secs Computing kpt #: 179 total cpu time spent up to now is 35.3 secs Computing kpt #: 180 total cpu time spent up to now is 35.5 secs Computing kpt #: 181 total cpu time spent up to now is 35.7 secs Computing kpt #: 182 total cpu time spent up to now is 35.8 secs Computing kpt #: 183 total cpu time spent up to now is 36.0 secs Computing kpt #: 184 total cpu time spent up to now is 36.1 secs Computing kpt #: 185 total cpu time spent up to now is 36.3 secs Computing kpt #: 186 total cpu time spent up to now is 36.5 secs Computing kpt #: 187 total cpu time spent up to now is 36.6 secs Computing kpt #: 188 total cpu time spent up to now is 36.8 secs Computing kpt #: 189 total cpu time spent up to now is 36.9 secs Computing kpt #: 190 total cpu time spent up to now is 37.1 secs Computing kpt #: 191 total cpu time spent up to now is 37.2 secs Computing kpt #: 192 total cpu time spent up to now is 37.4 secs Computing kpt #: 193 total cpu time spent up to now is 37.6 secs Computing kpt #: 194 total cpu time spent up to now is 37.9 secs Computing kpt #: 195 total cpu time spent up to now is 38.0 secs Computing kpt #: 196 total cpu time spent up to now is 38.2 secs Computing kpt #: 197 total cpu time spent up to now is 38.4 secs Computing kpt #: 198 total cpu time spent up to now is 38.6 secs Computing kpt #: 199 total cpu time spent up to now is 38.8 secs Computing kpt #: 200 total cpu time spent up to now is 39.0 secs Computing kpt #: 201 total cpu time spent up to now is 39.2 secs Computing kpt #: 202 total cpu time spent up to now is 39.4 secs Computing kpt #: 203 total cpu time spent up to now is 39.6 secs Computing kpt #: 204 total cpu time spent up to now is 39.7 secs Computing kpt #: 205 total cpu time spent up to now is 39.9 secs Computing kpt #: 206 total cpu time spent up to now is 40.1 secs Computing kpt #: 207 total cpu time spent up to now is 40.3 secs Computing kpt #: 208 total cpu time spent up to now is 40.5 secs Computing kpt #: 209 total cpu time spent up to now is 40.6 secs Computing kpt #: 210 total cpu time spent up to now is 40.8 secs Computing kpt #: 211 total cpu time spent up to now is 41.0 secs Computing kpt #: 212 total cpu time spent up to now is 41.2 secs Computing kpt #: 213 total cpu time spent up to now is 41.4 secs Computing kpt #: 214 total cpu time spent up to now is 41.6 secs Computing kpt #: 215 total cpu time spent up to now is 41.8 secs Computing kpt #: 216 total cpu time spent up to now is 41.9 secs Computing kpt #: 217 total cpu time spent up to now is 42.1 secs Computing kpt #: 218 total cpu time spent up to now is 42.3 secs Computing kpt #: 219 total cpu time spent up to now is 42.5 secs Computing kpt #: 220 total cpu time spent up to now is 42.7 secs Computing kpt #: 221 total cpu time spent up to now is 42.9 secs Computing kpt #: 222 total cpu time spent up to now is 43.1 secs Computing kpt #: 223 total cpu time spent up to now is 43.3 secs Computing kpt #: 224 total cpu time spent up to now is 43.5 secs Computing kpt #: 225 total cpu time spent up to now is 43.7 secs Computing kpt #: 226 total cpu time spent up to now is 43.9 secs Computing kpt #: 227 total cpu time spent up to now is 44.0 secs Computing kpt #: 228 total cpu time spent up to now is 44.2 secs Computing kpt #: 229 total cpu time spent up to now is 44.4 secs Computing kpt #: 230 total cpu time spent up to now is 44.5 secs Computing kpt #: 231 total cpu time spent up to now is 44.7 secs Computing kpt #: 232 total cpu time spent up to now is 44.9 secs Computing kpt #: 233 total cpu time spent up to now is 45.0 secs Computing kpt #: 234 total cpu time spent up to now is 45.2 secs Computing kpt #: 235 total cpu time spent up to now is 45.3 secs Computing kpt #: 236 total cpu time spent up to now is 45.5 secs Computing kpt #: 237 total cpu time spent up to now is 45.6 secs Computing kpt #: 238 total cpu time spent up to now is 45.8 secs Computing kpt #: 239 total cpu time spent up to now is 46.0 secs Computing kpt #: 240 total cpu time spent up to now is 46.1 secs Computing kpt #: 241 total cpu time spent up to now is 46.3 secs Computing kpt #: 242 total cpu time spent up to now is 46.5 secs Computing kpt #: 243 total cpu time spent up to now is 46.6 secs Computing kpt #: 244 total cpu time spent up to now is 46.8 secs Computing kpt #: 245 total cpu time spent up to now is 47.0 secs Computing kpt #: 246 total cpu time spent up to now is 47.2 secs Computing kpt #: 247 total cpu time spent up to now is 47.4 secs Computing kpt #: 248 total cpu time spent up to now is 47.6 secs Computing kpt #: 249 total cpu time spent up to now is 47.7 secs Computing kpt #: 250 total cpu time spent up to now is 47.9 secs Computing kpt #: 251 total cpu time spent up to now is 48.1 secs Computing kpt #: 252 total cpu time spent up to now is 48.3 secs Computing kpt #: 253 total cpu time spent up to now is 48.5 secs Computing kpt #: 254 total cpu time spent up to now is 48.7 secs Computing kpt #: 255 total cpu time spent up to now is 48.8 secs Computing kpt #: 256 total cpu time spent up to now is 49.0 secs Computing kpt #: 257 total cpu time spent up to now is 49.2 secs Computing kpt #: 258 total cpu time spent up to now is 49.4 secs Computing kpt #: 259 total cpu time spent up to now is 49.5 secs Computing kpt #: 260 total cpu time spent up to now is 49.7 secs Computing kpt #: 261 total cpu time spent up to now is 49.9 secs Computing kpt #: 262 total cpu time spent up to now is 50.0 secs Computing kpt #: 263 total cpu time spent up to now is 50.2 secs Computing kpt #: 264 total cpu time spent up to now is 50.4 secs Computing kpt #: 265 total cpu time spent up to now is 50.5 secs Computing kpt #: 266 total cpu time spent up to now is 50.7 secs Computing kpt #: 267 total cpu time spent up to now is 50.9 secs Computing kpt #: 268 total cpu time spent up to now is 51.0 secs Computing kpt #: 269 total cpu time spent up to now is 51.2 secs Computing kpt #: 270 total cpu time spent up to now is 51.4 secs Computing kpt #: 271 total cpu time spent up to now is 51.6 secs Computing kpt #: 272 total cpu time spent up to now is 51.7 secs Computing kpt #: 273 total cpu time spent up to now is 51.9 secs Computing kpt #: 274 total cpu time spent up to now is 52.1 secs Computing kpt #: 275 total cpu time spent up to now is 52.3 secs Computing kpt #: 276 total cpu time spent up to now is 52.4 secs Computing kpt #: 277 total cpu time spent up to now is 52.6 secs Computing kpt #: 278 total cpu time spent up to now is 52.8 secs Computing kpt #: 279 total cpu time spent up to now is 53.0 secs Computing kpt #: 280 total cpu time spent up to now is 53.2 secs Computing kpt #: 281 total cpu time spent up to now is 53.4 secs Computing kpt #: 282 total cpu time spent up to now is 53.6 secs Computing kpt #: 283 total cpu time spent up to now is 53.8 secs Computing kpt #: 284 total cpu time spent up to now is 53.9 secs Computing kpt #: 285 total cpu time spent up to now is 54.1 secs Computing kpt #: 286 total cpu time spent up to now is 54.3 secs Computing kpt #: 287 total cpu time spent up to now is 54.4 secs Computing kpt #: 288 total cpu time spent up to now is 54.6 secs Computing kpt #: 289 total cpu time spent up to now is 54.7 secs Computing kpt #: 290 total cpu time spent up to now is 54.9 secs Computing kpt #: 291 total cpu time spent up to now is 55.0 secs Computing kpt #: 292 total cpu time spent up to now is 55.2 secs Computing kpt #: 293 total cpu time spent up to now is 55.4 secs Computing kpt #: 294 total cpu time spent up to now is 55.5 secs Computing kpt #: 295 total cpu time spent up to now is 55.7 secs Computing kpt #: 296 total cpu time spent up to now is 55.8 secs Computing kpt #: 297 total cpu time spent up to now is 56.0 secs Computing kpt #: 298 total cpu time spent up to now is 56.2 secs Computing kpt #: 299 total cpu time spent up to now is 56.3 secs Computing kpt #: 300 total cpu time spent up to now is 56.5 secs Computing kpt #: 301 total cpu time spent up to now is 56.7 secs Computing kpt #: 302 total cpu time spent up to now is 56.8 secs Computing kpt #: 303 total cpu time spent up to now is 57.0 secs Computing kpt #: 304 total cpu time spent up to now is 57.2 secs Computing kpt #: 305 total cpu time spent up to now is 57.4 secs Computing kpt #: 306 total cpu time spent up to now is 57.6 secs Computing kpt #: 307 total cpu time spent up to now is 57.9 secs Computing kpt #: 308 total cpu time spent up to now is 58.0 secs Computing kpt #: 309 total cpu time spent up to now is 58.2 secs Computing kpt #: 310 total cpu time spent up to now is 58.4 secs Computing kpt #: 311 total cpu time spent up to now is 58.6 secs Computing kpt #: 312 total cpu time spent up to now is 58.8 secs Computing kpt #: 313 total cpu time spent up to now is 59.0 secs Computing kpt #: 314 total cpu time spent up to now is 59.2 secs Computing kpt #: 315 total cpu time spent up to now is 59.4 secs Computing kpt #: 316 total cpu time spent up to now is 59.6 secs Computing kpt #: 317 total cpu time spent up to now is 59.8 secs Computing kpt #: 318 total cpu time spent up to now is 60.0 secs Computing kpt #: 319 total cpu time spent up to now is 60.2 secs Computing kpt #: 320 total cpu time spent up to now is 60.4 secs Computing kpt #: 321 total cpu time spent up to now is 60.6 secs Computing kpt #: 322 total cpu time spent up to now is 60.8 secs Computing kpt #: 323 total cpu time spent up to now is 60.9 secs Computing kpt #: 324 total cpu time spent up to now is 61.1 secs Computing kpt #: 325 total cpu time spent up to now is 61.3 secs Computing kpt #: 326 total cpu time spent up to now is 61.5 secs Computing kpt #: 327 total cpu time spent up to now is 61.7 secs Computing kpt #: 328 total cpu time spent up to now is 61.9 secs Computing kpt #: 329 total cpu time spent up to now is 62.1 secs Computing kpt #: 330 total cpu time spent up to now is 62.3 secs Computing kpt #: 331 total cpu time spent up to now is 62.5 secs Computing kpt #: 332 total cpu time spent up to now is 62.7 secs Computing kpt #: 333 total cpu time spent up to now is 62.9 secs Computing kpt #: 334 total cpu time spent up to now is 63.1 secs Computing kpt #: 335 total cpu time spent up to now is 63.3 secs Computing kpt #: 336 total cpu time spent up to now is 63.5 secs Computing kpt #: 337 total cpu time spent up to now is 63.7 secs Computing kpt #: 338 total cpu time spent up to now is 63.9 secs Computing kpt #: 339 total cpu time spent up to now is 64.1 secs Computing kpt #: 340 total cpu time spent up to now is 64.2 secs Computing kpt #: 341 total cpu time spent up to now is 64.4 secs Computing kpt #: 342 total cpu time spent up to now is 64.6 secs Computing kpt #: 343 total cpu time spent up to now is 64.8 secs Computing kpt #: 344 total cpu time spent up to now is 65.0 secs Computing kpt #: 345 total cpu time spent up to now is 65.2 secs Computing kpt #: 346 total cpu time spent up to now is 65.4 secs Computing kpt #: 347 total cpu time spent up to now is 65.6 secs Computing kpt #: 348 total cpu time spent up to now is 65.7 secs Computing kpt #: 349 total cpu time spent up to now is 65.9 secs Computing kpt #: 350 total cpu time spent up to now is 66.1 secs Computing kpt #: 351 total cpu time spent up to now is 66.3 secs Computing kpt #: 352 total cpu time spent up to now is 66.5 secs Computing kpt #: 353 total cpu time spent up to now is 66.7 secs Computing kpt #: 354 total cpu time spent up to now is 66.8 secs Computing kpt #: 355 total cpu time spent up to now is 67.0 secs Computing kpt #: 356 total cpu time spent up to now is 67.2 secs Computing kpt #: 357 total cpu time spent up to now is 67.4 secs Computing kpt #: 358 total cpu time spent up to now is 67.6 secs Computing kpt #: 359 total cpu time spent up to now is 67.8 secs Computing kpt #: 360 total cpu time spent up to now is 67.9 secs Computing kpt #: 361 total cpu time spent up to now is 68.1 secs Computing kpt #: 362 total cpu time spent up to now is 68.3 secs Computing kpt #: 363 total cpu time spent up to now is 68.5 secs Computing kpt #: 364 total cpu time spent up to now is 68.7 secs ethr = 4.17E-08, avg # of iterations = 18.1 total cpu time spent up to now is 68.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -54.6159 -54.6159 -28.8830 -28.8830 -21.1717 -21.1717 -21.0751 -21.0751 -5.7300 -5.7300 -4.0246 -4.0246 2.5580 2.5580 4.6156 4.6156 4.6493 4.6493 7.1096 7.1096 7.2810 7.2810 7.3913 7.3913 9.2974 9.2974 9.3445 9.3445 9.9568 9.9568 12.5985 12.5985 k = 0.0100 0.0058-0.0000 ( 2545 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1717 -21.1717 -21.0751 -21.0751 -5.7289 -5.7289 -4.0248 -4.0248 2.5594 2.5594 4.6151 4.6151 4.6488 4.6488 7.1044 7.1044 7.2748 7.2748 7.3910 7.3910 9.3001 9.3001 9.3468 9.3468 9.9582 9.9582 12.5899 12.5899 k = 0.0200 0.0115-0.0000 ( 2545 PWs) bands (ev): -54.6158 -54.6158 -28.8830 -28.8830 -21.1718 -21.1718 -21.0756 -21.0756 -5.7254 -5.7254 -4.0253 -4.0253 2.5638 2.5638 4.6131 4.6131 4.6480 4.6480 7.0883 7.0883 7.2572 7.2572 7.3905 7.3905 9.3076 9.3076 9.3542 9.3542 9.9628 9.9628 12.5630 12.5630 k = 0.0300 0.0173-0.0000 ( 2551 PWs) bands (ev): -54.6158 -54.6158 -28.8833 -28.8833 -21.1719 -21.1719 -21.0764 -21.0764 -5.7196 -5.7196 -4.0262 -4.0262 2.5711 2.5711 4.6087 4.6087 4.6478 4.6478 7.0600 7.0600 7.2298 7.2298 7.3899 7.3899 9.3179 9.3179 9.3674 9.3674 9.9705 9.9705 12.5226 12.5226 k = 0.0400 0.0231-0.0000 ( 2555 PWs) bands (ev): -54.6158 -54.6158 -28.8835 -28.8835 -21.1720 -21.1720 -21.0776 -21.0776 -5.7115 -5.7115 -4.0275 -4.0275 2.5813 2.5813 4.6011 4.6011 4.6493 4.6493 7.0179 7.0179 7.1958 7.1958 7.3893 7.3893 9.3282 9.3282 9.3878 9.3878 9.9816 9.9816 12.4776 12.4776 k = 0.0500 0.0289-0.0000 ( 2559 PWs) bands (ev): -54.6157 -54.6157 -28.8839 -28.8839 -21.1722 -21.1722 -21.0790 -21.0790 -5.7012 -5.7012 -4.0291 -4.0291 2.5944 2.5944 4.5899 4.5899 4.6527 4.6527 6.9610 6.9610 7.1580 7.1580 7.3886 7.3886 9.3364 9.3364 9.4158 9.4158 9.9963 9.9963 12.4335 12.4335 k = 0.0600 0.0346-0.0000 ( 2565 PWs) bands (ev): -54.6157 -54.6157 -28.8843 -28.8843 -21.1724 -21.1724 -21.0807 -21.0807 -5.6886 -5.6886 -4.0311 -4.0311 2.6103 2.6103 4.5757 4.5757 4.6578 4.6578 6.8894 6.8894 7.1181 7.1181 7.3875 7.3875 9.3415 9.3415 9.4505 9.4505 10.0148 10.0148 12.3928 12.3928 k = 0.0700 0.0404-0.0000 ( 2559 PWs) bands (ev): -54.6156 -54.6156 -28.8846 -28.8846 -21.1726 -21.1726 -21.0826 -21.0826 -5.6737 -5.6737 -4.0334 -4.0334 2.6291 2.6291 4.5588 4.5588 4.6645 4.6645 6.8049 6.8049 7.0768 7.0768 7.3857 7.3857 9.3432 9.3432 9.4908 9.4908 10.0370 10.0370 12.3567 12.3567 k = 0.0800 0.0462-0.0000 ( 2559 PWs) bands (ev): -54.6155 -54.6155 -28.8851 -28.8851 -21.1729 -21.1729 -21.0848 -21.0848 -5.6567 -5.6567 -4.0360 -4.0360 2.6507 2.6507 4.5398 4.5398 4.6725 4.6725 6.7095 6.7095 7.0341 7.0341 7.3827 7.3827 9.3410 9.3410 9.5358 9.5358 10.0627 10.0627 12.3262 12.3262 k = 0.0900 0.0520-0.0000 ( 2563 PWs) bands (ev): -54.6154 -54.6154 -28.8857 -28.8857 -21.1733 -21.1733 -21.0872 -21.0872 -5.6375 -5.6375 -4.0390 -4.0390 2.6749 2.6749 4.5189 4.5189 4.6816 4.6816 6.6053 6.6053 6.9900 6.9900 7.3780 7.3780 9.3351 9.3351 9.5845 9.5845 10.0917 10.0917 12.3016 12.3016 k = 0.1000 0.0577-0.0000 ( 2559 PWs) bands (ev): -54.6153 -54.6153 -28.8863 -28.8863 -21.1737 -21.1737 -21.0898 -21.0898 -5.6163 -5.6163 -4.0422 -4.0422 2.7019 2.7019 4.4967 4.4967 4.6917 4.6917 6.4940 6.4940 6.9445 6.9445 7.3711 7.3711 9.3254 9.3254 9.6362 9.6362 10.1236 10.1236 12.2835 12.2835 k = 0.1100 0.0635-0.0000 ( 2559 PWs) bands (ev): -54.6152 -54.6152 -28.8869 -28.8869 -21.1742 -21.1742 -21.0926 -21.0926 -5.5930 -5.5930 -4.0458 -4.0458 2.7315 2.7315 4.4733 4.4733 4.7027 4.7027 6.3771 6.3771 6.8979 6.8979 7.3617 7.3617 9.3122 9.3122 9.6902 9.6902 10.1580 10.1580 12.2721 12.2721 k = 0.1200 0.0693-0.0000 ( 2559 PWs) bands (ev): -54.6150 -54.6150 -28.8876 -28.8876 -21.1748 -21.1748 -21.0956 -21.0956 -5.5678 -5.5678 -4.0496 -4.0496 2.7637 2.7637 4.4491 4.4491 4.7145 4.7145 6.2558 6.2558 6.8504 6.8504 7.3491 7.3491 9.2958 9.2958 9.7461 9.7461 10.1945 10.1945 12.2676 12.2676 k = 0.1300 0.0751-0.0000 ( 2559 PWs) bands (ev): -54.6149 -54.6149 -28.8883 -28.8883 -21.1754 -21.1754 -21.0988 -21.0988 -5.5406 -5.5406 -4.0537 -4.0537 2.7983 2.7983 4.4244 4.4244 4.7270 4.7270 6.1311 6.1311 6.8023 6.8023 7.3332 7.3332 9.2766 9.2766 9.8031 9.8031 10.2329 10.2329 12.2702 12.2702 k = 0.1400 0.0808-0.0000 ( 2547 PWs) bands (ev): -54.6147 -54.6147 -28.8890 -28.8890 -21.1761 -21.1761 -21.1020 -21.1020 -5.5116 -5.5116 -4.0580 -4.0580 2.8352 2.8352 4.3996 4.3996 4.7401 4.7401 6.0041 6.0041 6.7540 6.7540 7.3134 7.3134 9.2548 9.2548 9.8610 9.8610 10.2729 10.2729 12.2800 12.2800 k = 0.1500 0.0866-0.0000 ( 2551 PWs) bands (ev): -54.6146 -54.6146 -28.8899 -28.8899 -21.1771 -21.1771 -21.1054 -21.1054 -5.4808 -5.4808 -4.0626 -4.0626 2.8744 2.8744 4.3747 4.3747 4.7536 4.7536 5.8755 5.8755 6.7057 6.7057 7.2897 7.2897 9.2309 9.2309 9.9194 9.9194 10.3143 10.3143 12.2969 12.2969 k = 0.1600 0.0924-0.0000 ( 2547 PWs) bands (ev): -54.6144 -54.6144 -28.8907 -28.8907 -21.1782 -21.1782 -21.1087 -21.1087 -5.4483 -5.4483 -4.0673 -4.0673 2.9157 2.9157 4.3501 4.3501 4.7675 4.7675 5.7461 5.7461 6.6577 6.6577 7.2618 7.2618 9.2051 9.2051 9.9778 9.9778 10.3570 10.3570 12.3208 12.3208 k = 0.1700 0.0981-0.0000 ( 2543 PWs) bands (ev): -54.6142 -54.6142 -28.8916 -28.8916 -21.1794 -21.1794 -21.1121 -21.1121 -5.4143 -5.4143 -4.0722 -4.0722 2.9590 2.9590 4.3259 4.3259 4.7816 4.7816 5.6165 5.6165 6.6103 6.6103 7.2295 7.2295 9.1779 9.1779 10.0361 10.0361 10.4008 10.4008 12.3515 12.3515 k = 0.1800 0.1039-0.0000 ( 2547 PWs) bands (ev): -54.6140 -54.6140 -28.8926 -28.8926 -21.1809 -21.1809 -21.1154 -21.1154 -5.3788 -5.3788 -4.0773 -4.0773 3.0039 3.0039 4.3023 4.3023 4.7958 4.7958 5.4875 5.4875 6.5637 6.5637 7.1930 7.1930 9.1494 9.1494 10.0940 10.0940 10.4456 10.4456 12.3889 12.3889 k = 0.1900 0.1097-0.0000 ( 2543 PWs) bands (ev): -54.6139 -54.6139 -28.8935 -28.8935 -21.1825 -21.1825 -21.1186 -21.1186 -5.3419 -5.3419 -4.0824 -4.0824 3.0504 3.0504 4.2795 4.2795 4.8100 4.8100 5.3597 5.3597 6.5181 6.5181 7.1522 7.1522 9.1200 9.1200 10.1514 10.1514 10.4914 10.4914 12.4326 12.4326 k = 0.2000 0.1155-0.0000 ( 2533 PWs) bands (ev): -54.6137 -54.6137 -28.8944 -28.8944 -21.1843 -21.1843 -21.1217 -21.1217 -5.3038 -5.3038 -4.0877 -4.0877 3.0981 3.0981 4.2574 4.2574 4.8239 4.8239 5.2338 5.2338 6.4737 6.4737 7.1072 7.1072 9.0900 9.0900 10.2080 10.2080 10.5382 10.5382 12.4821 12.4821 k = 0.2100 0.1212-0.0000 ( 2543 PWs) bands (ev): -54.6135 -54.6135 -28.8956 -28.8956 -21.1866 -21.1866 -21.1247 -21.1247 -5.2645 -5.2645 -4.0930 -4.0930 3.1465 3.1465 4.2362 4.2362 4.8374 4.8374 5.1109 5.1109 6.4306 6.4306 7.0582 7.0582 9.0595 9.0595 10.2639 10.2639 10.5858 10.5858 12.5369 12.5369 k = 0.2200 0.1270-0.0000 ( 2539 PWs) bands (ev): -54.6133 -54.6133 -28.8966 -28.8966 -21.1890 -21.1890 -21.1275 -21.1275 -5.2242 -5.2242 -4.0983 -4.0983 3.1954 3.1954 4.2156 4.2156 4.8497 4.8497 4.9925 4.9925 6.3891 6.3891 7.0055 7.0055 9.0288 9.0288 10.3189 10.3189 10.6342 10.6342 12.5966 12.5966 k = 0.2300 0.1328-0.0000 ( 2543 PWs) bands (ev): -54.6131 -54.6131 -28.8976 -28.8976 -21.1917 -21.1917 -21.1301 -21.1301 -5.1831 -5.1831 -4.1036 -4.1036 3.2438 3.2438 4.1956 4.1956 4.8503 4.8503 4.8899 4.8899 6.3493 6.3493 6.9492 6.9492 8.9981 8.9981 10.3730 10.3730 10.6834 10.6834 12.6604 12.6604 k = 0.2400 0.1386-0.0000 ( 2543 PWs) bands (ev): -54.6129 -54.6129 -28.8987 -28.8987 -21.1946 -21.1946 -21.1324 -21.1324 -5.1413 -5.1413 -4.1088 -4.1088 3.2911 3.2911 4.1759 4.1759 4.7628 4.7628 4.8810 4.8810 6.3113 6.3113 6.8897 6.8897 8.9676 8.9676 10.4263 10.4263 10.7331 10.7331 12.7276 12.7276 k = 0.2500 0.1443-0.0000 ( 2543 PWs) bands (ev): -54.6127 -54.6127 -28.8998 -28.8998 -21.1978 -21.1978 -21.1345 -21.1345 -5.0988 -5.0988 -4.1139 -4.1139 3.3359 3.3359 4.1559 4.1559 4.6638 4.6638 4.8911 4.8911 6.2752 6.2752 6.8273 6.8273 8.9374 8.9374 10.4785 10.4785 10.7835 10.7835 12.7974 12.7974 k = 0.2600 0.1501-0.0000 ( 2543 PWs) bands (ev): -54.6125 -54.6125 -28.9008 -28.9008 -21.2012 -21.2012 -21.1363 -21.1363 -5.0561 -5.0561 -4.1189 -4.1189 3.3764 3.3764 4.1354 4.1354 4.5741 4.5741 4.9015 4.9015 6.2411 6.2411 6.7623 6.7623 8.9077 8.9077 10.5299 10.5299 10.8344 10.8344 12.8687 12.8687 k = 0.2700 0.1559-0.0000 ( 2549 PWs) bands (ev): -54.6123 -54.6123 -28.9020 -28.9020 -21.2049 -21.2049 -21.1380 -21.1380 -5.0131 -5.0131 -4.1236 -4.1236 3.4102 3.4102 4.1142 4.1142 4.4974 4.4974 4.9111 4.9111 6.2090 6.2090 6.6952 6.6952 8.8787 8.8787 10.5804 10.5804 10.8855 10.8855 12.9403 12.9403 k = 0.2800 0.1617-0.0000 ( 2553 PWs) bands (ev): -54.6121 -54.6121 -28.9031 -28.9031 -21.2087 -21.2087 -21.1394 -21.1394 -4.9701 -4.9701 -4.1280 -4.1280 3.4338 3.4338 4.0936 4.0936 4.4361 4.4361 4.9198 4.9198 6.1788 6.1788 6.6262 6.6262 8.8504 8.8504 10.6300 10.6300 10.9369 10.9369 13.0109 13.0109 k = 0.2900 0.1674-0.0000 ( 2553 PWs) bands (ev): -54.6119 -54.6119 -28.9041 -28.9041 -21.2126 -21.2126 -21.1407 -21.1407 -4.9273 -4.9273 -4.1322 -4.1322 3.4431 3.4431 4.0767 4.0767 4.3911 4.3911 4.9276 4.9276 6.1507 6.1507 6.5558 6.5558 8.8230 8.8230 10.6786 10.6786 10.9882 10.9882 13.0777 13.0777 k = 0.3000 0.1732-0.0000 ( 2559 PWs) bands (ev): -54.6117 -54.6117 -28.9052 -28.9052 -21.2166 -21.2166 -21.1418 -21.1418 -4.8849 -4.8849 -4.1359 -4.1359 3.4349 3.4349 4.0680 4.0680 4.3617 4.3617 4.9342 4.9342 6.1243 6.1243 6.4845 6.4845 8.7965 8.7965 10.7263 10.7263 11.0394 11.0394 13.1338 13.1338 k = 0.3100 0.1790-0.0000 ( 2543 PWs) bands (ev): -54.6115 -54.6115 -28.9060 -28.9060 -21.2204 -21.2204 -21.1426 -21.1426 -4.8431 -4.8431 -4.1391 -4.1391 3.4078 3.4078 4.0707 4.0707 4.3456 4.3456 4.9397 4.9397 6.0996 6.0996 6.4129 6.4129 8.7710 8.7710 10.7731 10.7731 11.0900 11.0900 13.1813 13.1813 k = 0.3200 0.1848-0.0000 ( 2543 PWs) bands (ev): -54.6114 -54.6114 -28.9070 -28.9070 -21.2244 -21.2244 -21.1434 -21.1434 -4.8023 -4.8023 -4.1418 -4.1418 3.3642 3.3642 4.0848 4.0848 4.3405 4.3405 4.9441 4.9441 6.0760 6.0760 6.3416 6.3416 8.7466 8.7466 10.8189 10.8189 11.1398 11.1398 13.2270 13.2270 k = 0.3300 0.1905-0.0000 ( 2541 PWs) bands (ev): -54.6112 -54.6112 -28.9079 -28.9079 -21.2284 -21.2284 -21.1441 -21.1441 -4.7626 -4.7626 -4.1438 -4.1438 3.3081 3.3081 4.1077 4.1077 4.3450 4.3450 4.9474 4.9474 6.0526 6.0526 6.2719 6.2719 8.7233 8.7233 10.8636 10.8636 11.1884 11.1884 13.2705 13.2705 k = 0.3400 0.1963-0.0000 ( 2541 PWs) bands (ev): -54.6110 -54.6110 -28.9088 -28.9088 -21.2322 -21.2322 -21.1447 -21.1447 -4.7243 -4.7243 -4.1451 -4.1451 3.2441 3.2441 4.1359 4.1359 4.3580 4.3580 4.9496 4.9496 6.0278 6.0278 6.2057 6.2057 8.7012 8.7012 10.9072 10.9072 11.2353 11.2353 13.3076 13.3076 k = 0.3500 0.2021-0.0000 ( 2537 PWs) bands (ev): -54.6108 -54.6108 -28.9097 -28.9097 -21.2360 -21.2360 -21.1451 -21.1451 -4.6878 -4.6878 -4.1456 -4.1456 3.1759 3.1759 4.1661 4.1661 4.3788 4.3788 4.9509 4.9509 5.9980 5.9980 6.1467 6.1467 8.6804 8.6804 10.9495 10.9495 11.2801 11.2801 13.3298 13.3298 k = 0.3600 0.2078-0.0000 ( 2531 PWs) bands (ev): -54.6107 -54.6107 -28.9104 -28.9104 -21.2396 -21.2396 -21.1455 -21.1455 -4.6532 -4.6532 -4.1451 -4.1451 3.1061 3.1061 4.1962 4.1962 4.4066 4.4066 4.9514 4.9514 5.9585 5.9585 6.0999 6.0999 8.6608 8.6608 10.9902 10.9902 11.3223 11.3223 13.3379 13.3379 k = 0.3700 0.2136-0.0000 ( 2529 PWs) bands (ev): -54.6105 -54.6105 -28.9112 -28.9112 -21.2431 -21.2431 -21.1459 -21.1459 -4.6208 -4.6208 -4.1437 -4.1437 3.0367 3.0367 4.2253 4.2253 4.4404 4.4404 4.9510 4.9510 5.9070 5.9070 6.0677 6.0677 8.6424 8.6424 11.0292 11.0292 11.3615 11.3615 13.3370 13.3370 k = 0.3800 0.2194-0.0000 ( 2533 PWs) bands (ev): -54.6104 -54.6104 -28.9120 -28.9120 -21.2465 -21.2465 -21.1462 -21.1462 -4.5909 -4.5909 -4.1413 -4.1413 2.9691 2.9691 4.2531 4.2531 4.4784 4.4784 4.9501 4.9501 5.8473 5.8473 6.0465 6.0465 8.6254 8.6254 11.0663 11.0663 11.3971 11.3971 13.3313 13.3313 k = 0.3900 0.2252-0.0000 ( 2533 PWs) bands (ev): -54.6103 -54.6103 -28.9127 -28.9127 -21.2496 -21.2496 -21.1465 -21.1465 -4.5637 -4.5637 -4.1378 -4.1378 2.9044 2.9044 4.2801 4.2801 4.5191 4.5191 4.9486 4.9486 5.7840 5.7840 6.0320 6.0320 8.6096 8.6096 11.1010 11.1010 11.4288 11.4288 13.3243 13.3243 k = 0.4000 0.2309-0.0000 ( 2525 PWs) bands (ev): -54.6101 -54.6101 -28.9133 -28.9133 -21.2525 -21.2525 -21.1467 -21.1467 -4.5394 -4.5394 -4.1333 -4.1333 2.8434 2.8434 4.3065 4.3065 4.5609 4.5609 4.9467 4.9467 5.7198 5.7198 6.0215 6.0215 8.5952 8.5952 11.1331 11.1331 11.4564 11.4564 13.3193 13.3193 k = 0.4100 0.2367-0.0000 ( 2525 PWs) bands (ev): -54.6100 -54.6100 -28.9139 -28.9139 -21.2552 -21.2552 -21.1468 -21.1468 -4.5179 -4.5179 -4.1280 -4.1280 2.7867 2.7867 4.3326 4.3326 4.6024 4.6024 4.9446 4.9446 5.6566 5.6566 6.0136 6.0136 8.5822 8.5822 11.1622 11.1622 11.4800 11.4800 13.3188 13.3188 k = 0.4200 0.2425-0.0000 ( 2519 PWs) bands (ev): -54.6099 -54.6099 -28.9144 -28.9144 -21.2576 -21.2576 -21.1470 -21.1470 -4.4993 -4.4993 -4.1220 -4.1220 2.7348 2.7348 4.3584 4.3584 4.6427 4.6427 4.9424 4.9424 5.5953 5.5953 6.0076 6.0076 8.5705 8.5705 11.1880 11.1880 11.4996 11.4996 13.3244 13.3244 k = 0.4300 0.2483-0.0000 ( 2515 PWs) bands (ev): -54.6098 -54.6098 -28.9148 -28.9148 -21.2597 -21.2597 -21.1471 -21.1471 -4.4836 -4.4836 -4.1156 -4.1156 2.6882 2.6882 4.3836 4.3836 4.6810 4.6810 4.9403 4.9403 5.5368 5.5368 6.0031 6.0031 8.5601 8.5601 11.2103 11.2103 11.5157 11.5157 13.3372 13.3372 k = 0.4400 0.2540-0.0000 ( 2511 PWs) bands (ev): -54.6097 -54.6097 -28.9152 -28.9152 -21.2616 -21.2616 -21.1472 -21.1472 -4.4705 -4.4705 -4.1091 -4.1091 2.6471 2.6471 4.4078 4.4078 4.7164 4.7164 4.9383 4.9383 5.4821 5.4821 5.9996 5.9996 8.5511 8.5511 11.2288 11.2288 11.5287 11.5287 13.3573 13.3573 k = 0.4500 0.2598-0.0000 ( 2512 PWs) bands (ev): -54.6097 -54.6097 -28.9156 -28.9156 -21.2632 -21.2632 -21.1473 -21.1473 -4.4599 -4.4599 -4.1029 -4.1029 2.6118 2.6118 4.4304 4.4304 4.7483 4.7483 4.9366 4.9366 5.4320 5.4320 5.9970 5.9970 8.5435 8.5435 11.2437 11.2437 11.5391 11.5391 13.3843 13.3843 k = 0.4600 0.2656-0.0000 ( 2520 PWs) bands (ev): -54.6096 -54.6096 -28.9160 -28.9160 -21.2647 -21.2647 -21.1474 -21.1474 -4.4517 -4.4517 -4.0972 -4.0972 2.5827 2.5827 4.4507 4.4507 4.7762 4.7762 4.9354 4.9354 5.3877 5.3877 5.9950 5.9950 8.5373 8.5373 11.2551 11.2551 11.5473 11.5473 13.4170 13.4170 k = 0.4700 0.2714-0.0000 ( 2522 PWs) bands (ev): -54.6096 -54.6096 -28.9162 -28.9162 -21.2657 -21.2657 -21.1475 -21.1475 -4.4455 -4.4455 -4.0924 -4.0924 2.5598 2.5598 4.4678 4.4678 4.7991 4.7991 4.9347 4.9347 5.3506 5.3506 5.9937 5.9937 8.5325 8.5325 11.2633 11.2633 11.5535 11.5535 13.4531 13.4531 k = 0.4800 0.2771-0.0000 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9164 -28.9164 -21.2665 -21.2665 -21.1475 -21.1475 -4.4412 -4.4412 -4.0888 -4.0888 2.5434 2.5434 4.4808 4.4808 4.8163 4.8163 4.9346 4.9346 5.3222 5.3222 5.9928 5.9928 8.5290 8.5290 11.2687 11.2687 11.5579 11.5579 13.4885 13.4885 k = 0.4900 0.2829-0.0000 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2670 -21.2670 -21.1476 -21.1476 -4.4386 -4.4386 -4.0865 -4.0865 2.5335 2.5335 4.4890 4.4890 4.8270 4.8270 4.9347 4.9347 5.3043 5.3043 5.9923 5.9923 8.5269 8.5269 11.2718 11.2718 11.5605 11.5605 13.5162 13.5162 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4378 -4.4378 -4.0857 -4.0857 2.5302 2.5302 4.4917 4.4917 4.8306 4.8306 4.9348 4.9348 5.2981 5.2981 5.9921 5.9921 8.5262 8.5262 11.2728 11.2728 11.5614 11.5614 13.5271 13.5271 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4378 -4.4378 -4.0857 -4.0857 2.5302 2.5302 4.4917 4.4917 4.8306 4.8306 4.9348 4.9348 5.2981 5.2981 5.9921 5.9921 8.5262 8.5262 11.2728 11.2728 11.5614 11.5614 13.5271 13.5271 k = 0.4943 0.2986-0.0000 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1477 -21.1477 -4.4372 -4.4372 -4.0859 -4.0859 2.5316 2.5316 4.4878 4.4878 4.8314 4.8314 4.9355 4.9355 5.3012 5.3012 5.9845 5.9845 8.5334 8.5334 11.2709 11.2709 11.5593 11.5593 13.5237 13.5237 k = 0.4885 0.3086-0.0000 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2669 -21.2669 -21.1480 -21.1480 -4.4354 -4.4354 -4.0862 -4.0862 2.5357 2.5357 4.4764 4.4764 4.8339 4.8339 4.9375 4.9375 5.3101 5.3101 5.9622 5.9622 8.5546 8.5546 11.2654 11.2654 11.5529 11.5529 13.5118 13.5118 k = 0.4828 0.3185-0.0000 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2667 -21.2667 -21.1485 -21.1485 -4.4324 -4.4324 -4.0867 -4.0867 2.5427 2.5427 4.4583 4.4583 4.8378 4.8378 4.9406 4.9406 5.3242 5.3242 5.9261 5.9261 8.5890 8.5890 11.2564 11.2564 11.5425 11.5425 13.4875 13.4875 k = 0.4770 0.3285-0.0000 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2663 -21.2663 -21.1493 -21.1493 -4.4283 -4.4283 -4.0875 -4.0875 2.5524 2.5524 4.4345 4.4345 4.8430 4.8430 4.9447 4.9447 5.3426 5.3426 5.8778 5.8778 8.6351 8.6351 11.2440 11.2440 11.5282 11.5282 13.4492 13.4492 k = 0.4713 0.3384-0.0000 ( 2530 PWs) bands (ev): -54.6095 -54.6095 -28.9169 -28.9169 -21.2659 -21.2659 -21.1503 -21.1503 -4.4231 -4.4231 -4.0884 -4.0884 2.5648 2.5648 4.4063 4.4063 4.8493 4.8493 4.9496 4.9496 5.3636 5.3636 5.8194 5.8194 8.6914 8.6914 11.2285 11.2285 11.5104 11.5104 13.4012 13.4012 k = 0.4655 0.3484-0.0000 ( 2528 PWs) bands (ev): -54.6094 -54.6094 -28.9170 -28.9170 -21.2654 -21.2654 -21.1514 -21.1514 -4.4167 -4.4167 -4.0896 -4.0896 2.5799 2.5799 4.3748 4.3748 4.8564 4.8564 4.9552 4.9552 5.3855 5.3855 5.7538 5.7538 8.7560 8.7560 11.2103 11.2103 11.4895 11.4895 13.3493 13.3493 k = 0.4598 0.3584-0.0000 ( 2528 PWs) bands (ev): -54.6094 -54.6094 -28.9171 -28.9171 -21.2647 -21.2647 -21.1528 -21.1528 -4.4094 -4.4094 -4.0909 -4.0909 2.5977 2.5977 4.3410 4.3410 4.8641 4.8641 4.9614 4.9614 5.4049 5.4049 5.6850 5.6850 8.8273 8.8273 11.1897 11.1897 11.4660 11.4660 13.2963 13.2963 k = 0.4540 0.3683-0.0000 ( 2528 PWs) bands (ev): -54.6094 -54.6094 -28.9172 -28.9172 -21.2640 -21.2640 -21.1543 -21.1543 -4.4010 -4.4010 -4.0924 -4.0924 2.6180 2.6180 4.3057 4.3057 4.8719 4.8719 4.9684 4.9684 5.4143 5.4143 5.6216 5.6216 8.9035 8.9035 11.1670 11.1670 11.4404 11.4404 13.2438 13.2438 k = 0.4483 0.3783-0.0000 ( 2534 PWs) bands (ev): -54.6094 -54.6094 -28.9175 -28.9175 -21.2633 -21.2633 -21.1560 -21.1560 -4.3918 -4.3918 -4.0941 -4.0941 2.6409 2.6409 4.2695 4.2695 4.8791 4.8791 4.9762 4.9762 5.3975 5.3975 5.5807 5.5807 8.9832 8.9832 11.1426 11.1426 11.4133 11.4133 13.1925 13.1925 k = 0.4425 0.3882-0.0000 ( 2530 PWs) bands (ev): -54.6093 -54.6093 -28.9176 -28.9176 -21.2624 -21.2624 -21.1577 -21.1577 -4.3817 -4.3817 -4.0960 -4.0960 2.6662 2.6662 4.2332 4.2332 4.8846 4.8846 4.9851 4.9851 5.3448 5.3448 5.5737 5.5737 9.0651 9.0651 11.1167 11.1167 11.3855 11.3855 13.1428 13.1428 k = 0.4368 0.3982-0.0000 ( 2530 PWs) bands (ev): -54.6093 -54.6093 -28.9178 -28.9178 -21.2615 -21.2615 -21.1597 -21.1597 -4.3709 -4.3709 -4.0980 -4.0980 2.6940 2.6940 4.1970 4.1970 4.8865 4.8865 4.9951 4.9951 5.2724 5.2724 5.5864 5.5864 9.1479 9.1479 11.0897 11.0897 11.3575 11.3575 13.0951 13.0951 k = 0.4310 0.4081-0.0000 ( 2520 PWs) bands (ev): -54.6092 -54.6092 -28.9179 -28.9179 -21.2605 -21.2605 -21.1616 -21.1616 -4.3595 -4.3595 -4.1001 -4.1001 2.7240 2.7240 4.1615 4.1615 4.8813 4.8813 5.0065 5.0065 5.1971 5.1971 5.6059 5.6059 9.2305 9.2305 11.0619 11.0619 11.3301 11.3301 13.0495 13.0495 k = 0.4253 0.4181-0.0000 ( 2520 PWs) bands (ev): -54.6092 -54.6092 -28.9181 -28.9181 -21.2595 -21.2595 -21.1638 -21.1638 -4.3475 -4.3475 -4.1023 -4.1023 2.7562 2.7562 4.1269 4.1269 4.8626 4.8626 5.0190 5.0190 5.1309 5.1309 5.6269 5.6269 9.3118 9.3118 11.0335 11.0335 11.3038 11.3038 13.0064 13.0064 k = 0.4195 0.4280-0.0000 ( 2518 PWs) bands (ev): -54.6092 -54.6092 -28.9183 -28.9183 -21.2584 -21.2584 -21.1659 -21.1659 -4.3351 -4.3351 -4.1046 -4.1046 2.7904 2.7904 4.0935 4.0935 4.8223 4.8223 5.0326 5.0326 5.0844 5.0844 5.6475 5.6475 9.3910 9.3910 11.0050 11.0050 11.2793 11.2793 12.9661 12.9661 k = 0.4138 0.4380-0.0000 ( 2514 PWs) bands (ev): -54.6091 -54.6091 -28.9185 -28.9185 -21.2573 -21.2573 -21.1681 -21.1681 -4.3225 -4.3225 -4.1069 -4.1069 2.8266 2.8266 4.0615 4.0615 4.7592 4.7592 5.0453 5.0453 5.0619 5.0619 5.6665 5.6665 9.4670 9.4670 10.9769 10.9769 11.2569 11.2569 12.9290 12.9290 k = 0.4080 0.4479-0.0000 ( 2510 PWs) bands (ev): -54.6091 -54.6091 -28.9186 -28.9186 -21.2562 -21.2562 -21.1704 -21.1704 -4.3097 -4.3097 -4.1093 -4.1093 2.8645 2.8645 4.0311 4.0311 4.6810 4.6810 5.0465 5.0465 5.0672 5.0672 5.6836 5.6836 9.5391 9.5391 10.9497 10.9497 11.2368 11.2368 12.8953 12.8953 k = 0.4023 0.4579-0.0000 ( 2510 PWs) bands (ev): -54.6090 -54.6090 -28.9188 -28.9188 -21.2551 -21.2551 -21.1727 -21.1727 -4.2969 -4.2969 -4.1115 -4.1115 2.9040 2.9040 4.0025 4.0025 4.5956 4.5956 5.0466 5.0466 5.0826 5.0826 5.6983 5.6983 9.6064 9.6064 10.9241 10.9241 11.2192 11.2192 12.8654 12.8654 k = 0.3966 0.4679-0.0000 ( 2510 PWs) bands (ev): -54.6090 -54.6090 -28.9191 -28.9191 -21.2540 -21.2540 -21.1749 -21.1749 -4.2843 -4.2843 -4.1137 -4.1137 2.9449 2.9449 3.9756 3.9756 4.5077 4.5077 5.0504 5.0504 5.0990 5.0990 5.7106 5.7106 9.6680 9.6680 10.9010 10.9010 11.2041 11.2041 12.8398 12.8398 k = 0.3908 0.4778-0.0000 ( 2504 PWs) bands (ev): -54.6089 -54.6089 -28.9192 -28.9192 -21.2530 -21.2530 -21.1770 -21.1770 -4.2721 -4.2721 -4.1158 -4.1158 2.9869 2.9869 3.9505 3.9505 4.4201 4.4201 5.0564 5.0564 5.1155 5.1155 5.7204 5.7204 9.7233 9.7233 10.8811 10.8811 11.1911 11.1911 12.8189 12.8189 k = 0.3851 0.4878-0.0000 ( 2504 PWs) bands (ev): -54.6089 -54.6089 -28.9194 -28.9194 -21.2519 -21.2519 -21.1791 -21.1791 -4.2605 -4.2605 -4.1176 -4.1176 3.0297 3.0297 3.9274 3.9274 4.3346 4.3346 5.0639 5.0639 5.1315 5.1315 5.7277 5.7277 9.7716 9.7716 10.8652 10.8652 11.1801 11.1801 12.8030 12.8030 k = 0.3793 0.4977-0.0000 ( 2504 PWs) bands (ev): -54.6089 -54.6089 -28.9196 -28.9196 -21.2510 -21.2510 -21.1810 -21.1810 -4.2496 -4.2496 -4.1191 -4.1191 3.0728 3.0728 3.9059 3.9059 4.2524 4.2524 5.0721 5.0721 5.1468 5.1468 5.7328 5.7328 9.8125 9.8125 10.8538 10.8538 11.1708 11.1708 12.7926 12.7926 k = 0.3736 0.5077-0.0000 ( 2504 PWs) bands (ev): -54.6088 -54.6088 -28.9198 -28.9198 -21.2502 -21.2502 -21.1828 -21.1828 -4.2398 -4.2398 -4.1203 -4.1203 3.1158 3.1158 3.8861 3.8861 4.1751 4.1751 5.0807 5.0807 5.1609 5.1609 5.7357 5.7357 9.8459 9.8459 10.8470 10.8470 11.1627 11.1627 12.7880 12.7880 k = 0.3678 0.5176-0.0000 ( 2510 PWs) bands (ev): -54.6088 -54.6088 -28.9200 -28.9200 -21.2495 -21.2495 -21.1844 -21.1844 -4.2311 -4.2311 -4.1210 -4.1210 3.1579 3.1579 3.8674 3.8674 4.1040 4.1040 5.0894 5.0894 5.1737 5.1737 5.7369 5.7369 9.8721 9.8721 10.8447 10.8447 11.1557 11.1557 12.7894 12.7894 k = 0.3621 0.5276-0.0000 ( 2502 PWs) bands (ev): -54.6088 -54.6088 -28.9201 -28.9201 -21.2488 -21.2488 -21.1858 -21.1858 -4.2237 -4.2237 -4.1212 -4.1212 3.1983 3.1983 3.8492 3.8492 4.0412 4.0412 5.0980 5.0980 5.1848 5.1848 5.7366 5.7366 9.8915 9.8915 10.8462 10.8462 11.1494 11.1494 12.7971 12.7971 k = 0.3563 0.5375-0.0000 ( 2498 PWs) bands (ev): -54.6087 -54.6087 -28.9202 -28.9202 -21.2482 -21.2482 -21.1869 -21.1869 -4.2178 -4.2178 -4.1209 -4.1209 3.2355 3.2355 3.8308 3.8308 3.9889 3.9889 5.1059 5.1059 5.1940 5.1940 5.7353 5.7353 9.9052 9.9052 10.8506 10.8506 11.1439 11.1439 12.8108 12.8108 k = 0.3506 0.5475-0.0000 ( 2502 PWs) bands (ev): -54.6087 -54.6087 -28.9203 -28.9203 -21.2478 -21.2478 -21.1879 -21.1879 -4.2135 -4.2135 -4.1203 -4.1203 3.2677 3.2677 3.8119 3.8119 3.9493 3.9493 5.1130 5.1130 5.2012 5.2012 5.7333 5.7333 9.9140 9.9140 10.8564 10.8564 11.1392 11.1392 12.8302 12.8302 k = 0.3448 0.5574-0.0000 ( 2506 PWs) bands (ev): -54.6087 -54.6087 -28.9204 -28.9204 -21.2476 -21.2476 -21.1885 -21.1885 -4.2105 -4.2105 -4.1196 -4.1196 3.2929 3.2929 3.7939 3.7939 3.9234 3.9234 5.1187 5.1187 5.2062 5.2062 5.7312 5.7312 9.9191 9.9191 10.8622 10.8622 11.1355 11.1355 12.8538 12.8538 k = 0.3391 0.5674-0.0000 ( 2510 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2475 -21.2475 -21.1890 -21.1890 -4.2089 -4.2089 -4.1189 -4.1189 3.3088 3.3088 3.7808 3.7808 3.9093 3.9093 5.1226 5.1226 5.2091 5.2091 5.7296 5.7296 9.9216 9.9216 10.8666 10.8666 11.1330 11.1330 12.8774 12.8774 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -54.6087 -54.6087 -28.9206 -28.9206 -21.2475 -21.2475 -21.1891 -21.1891 -4.2084 -4.2084 -4.1186 -4.1186 3.3140 3.3140 3.7761 3.7761 3.9050 3.9050 5.1240 5.1240 5.2100 5.2100 5.7289 5.7289 9.9223 9.9223 10.8682 10.8682 11.1321 11.1321 12.8894 12.8894 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -54.6087 -54.6087 -28.9206 -28.9206 -21.2475 -21.2475 -21.1891 -21.1891 -4.2084 -4.2084 -4.1186 -4.1186 3.3140 3.3140 3.7761 3.7761 3.9050 3.9050 5.1240 5.1240 5.2100 5.2100 5.7289 5.7289 9.9223 9.9223 10.8682 10.8682 11.1321 11.1321 12.8894 12.8894 k = 0.3276 0.5674-0.0000 ( 2512 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2475 -21.2475 -21.1890 -21.1890 -4.2088 -4.2088 -4.1190 -4.1190 3.3093 3.3093 3.7805 3.7805 3.9091 3.9091 5.1223 5.1223 5.2092 5.2092 5.7298 5.7298 9.9218 9.9218 10.8663 10.8663 11.1330 11.1330 12.8763 12.8763 k = 0.3218 0.5574-0.0000 ( 2504 PWs) bands (ev): -54.6087 -54.6087 -28.9204 -28.9204 -21.2475 -21.2475 -21.1886 -21.1886 -4.2101 -4.2101 -4.1202 -4.1202 3.2969 3.2969 3.7918 3.7918 3.9213 3.9213 5.1170 5.1170 5.2070 5.2070 5.7326 5.7326 9.9205 9.9205 10.8604 10.8604 11.1360 11.1360 12.8475 12.8475 k = 0.3161 0.5475-0.0000 ( 2500 PWs) bands (ev): -54.6087 -54.6087 -28.9203 -28.9203 -21.2476 -21.2476 -21.1880 -21.1880 -4.2122 -4.2122 -4.1226 -4.1226 3.2800 3.2800 3.8065 3.8065 3.9419 3.9419 5.1076 5.1076 5.2036 5.2036 5.7380 5.7380 9.9187 9.9187 10.8503 10.8503 11.1408 11.1408 12.8146 12.8146 k = 0.3103 0.5375-0.0000 ( 2496 PWs) bands (ev): -54.6087 -54.6087 -28.9201 -28.9201 -21.2477 -21.2477 -21.1872 -21.1872 -4.2150 -4.2150 -4.1260 -4.1260 3.2614 3.2614 3.8220 3.8220 3.9704 3.9704 5.0939 5.0939 5.1994 5.1994 5.7461 5.7461 9.9162 9.9162 10.8364 10.8364 11.1476 11.1476 12.7820 12.7820 k = 0.3046 0.5276-0.0000 ( 2496 PWs) bands (ev): -54.6088 -54.6088 -28.9199 -28.9199 -21.2478 -21.2478 -21.1862 -21.1862 -4.2187 -4.2187 -4.1307 -4.1307 3.2435 3.2435 3.8372 3.8372 4.0054 4.0054 5.0758 5.0758 5.1945 5.1945 5.7573 5.7573 9.9130 9.9130 10.8192 10.8192 11.1562 11.1562 12.7509 12.7509 k = 0.2989 0.5176-0.0000 ( 2500 PWs) bands (ev): -54.6088 -54.6088 -28.9198 -28.9198 -21.2479 -21.2479 -21.1852 -21.1852 -4.2234 -4.2234 -4.1363 -4.1363 3.2277 3.2277 3.8520 3.8520 4.0451 4.0451 5.0536 5.0536 5.1890 5.1890 5.7717 5.7717 9.9085 9.9085 10.7991 10.7991 11.1669 11.1669 12.7217 12.7217 k = 0.2931 0.5077-0.0000 ( 2500 PWs) bands (ev): -54.6089 -54.6089 -28.9195 -28.9195 -21.2478 -21.2478 -21.1840 -21.1840 -4.2294 -4.2294 -4.1427 -4.1427 3.2153 3.2153 3.8667 3.8667 4.0876 4.0876 5.0277 5.0277 5.1831 5.1831 5.7894 5.7894 9.9024 9.9024 10.7765 10.7765 11.1799 11.1799 12.6943 12.6943 k = 0.2874 0.4977-0.0000 ( 2500 PWs) bands (ev): -54.6089 -54.6089 -28.9192 -28.9192 -21.2477 -21.2477 -21.1827 -21.1827 -4.2371 -4.2371 -4.1494 -4.1494 3.2069 3.2069 3.8816 3.8816 4.1314 4.1314 4.9985 4.9985 5.1773 5.1773 5.8103 5.8103 9.8944 9.8944 10.7520 10.7520 11.1956 11.1956 12.6681 12.6681 k = 0.2816 0.4878-0.0000 ( 2504 PWs) bands (ev): -54.6090 -54.6090 -28.9189 -28.9189 -21.2474 -21.2474 -21.1813 -21.1813 -4.2472 -4.2472 -4.1560 -4.1560 3.2031 3.2031 3.8967 3.8967 4.1753 4.1753 4.9665 4.9665 5.1718 5.1718 5.8343 5.8343 9.8839 9.8839 10.7257 10.7257 11.2142 11.2142 12.6427 12.6427 k = 0.2759 0.4778-0.0000 ( 2506 PWs) bands (ev): -54.6091 -54.6091 -28.9186 -28.9186 -21.2469 -21.2469 -21.1799 -21.1799 -4.2599 -4.2599 -4.1619 -4.1619 3.2042 3.2042 3.9120 3.9120 4.2181 4.2181 4.9324 4.9324 5.1672 5.1672 5.8612 5.8612 9.8709 9.8709 10.6980 10.6980 11.2361 11.2361 12.6175 12.6175 k = 0.2701 0.4679-0.0000 ( 2510 PWs) bands (ev): -54.6092 -54.6092 -28.9182 -28.9182 -21.2463 -21.2463 -21.1784 -21.1784 -4.2757 -4.2757 -4.1668 -4.1668 3.2104 3.2104 3.9275 3.9275 4.2586 4.2586 4.8972 4.8972 5.1639 5.1639 5.8909 5.8909 9.8550 9.8550 10.6690 10.6690 11.2612 11.2612 12.5918 12.5918 k = 0.2644 0.4579-0.0000 ( 2508 PWs) bands (ev): -54.6092 -54.6092 -28.9177 -28.9177 -21.2455 -21.2455 -21.1769 -21.1769 -4.2947 -4.2947 -4.1706 -4.1706 3.2219 3.2219 3.9430 3.9430 4.2954 4.2954 4.8620 4.8620 5.1625 5.1625 5.9232 5.9232 9.8366 9.8366 10.6389 10.6389 11.2893 11.2893 12.5652 12.5652 k = 0.2586 0.4479-0.0000 ( 2512 PWs) bands (ev): -54.6093 -54.6093 -28.9172 -28.9172 -21.2445 -21.2445 -21.1753 -21.1753 -4.3166 -4.3166 -4.1733 -4.1733 3.2387 3.2387 3.9583 3.9583 4.3266 4.3266 4.8287 4.8287 5.1634 5.1634 5.9580 5.9580 9.8156 9.8156 10.6079 10.6079 11.3201 11.3201 12.5371 12.5371 k = 0.2529 0.4380-0.0000 ( 2516 PWs) bands (ev): -54.6094 -54.6094 -28.9167 -28.9167 -21.2434 -21.2434 -21.1737 -21.1737 -4.3415 -4.3415 -4.1750 -4.1750 3.2608 3.2608 3.9733 3.9733 4.3500 4.3500 4.7995 4.7995 5.1671 5.1671 5.9950 5.9950 9.7925 9.7925 10.5760 10.5760 11.3528 11.3528 12.5073 12.5073 k = 0.2471 0.4280-0.0000 ( 2520 PWs) bands (ev): -54.6096 -54.6096 -28.9161 -28.9161 -21.2420 -21.2420 -21.1722 -21.1722 -4.3690 -4.3690 -4.1759 -4.1759 3.2881 3.2881 3.9877 3.9877 4.3628 4.3628 4.7773 4.7773 5.1740 5.1740 6.0342 6.0342 9.7678 9.7678 10.5434 10.5434 11.3865 11.3865 12.4755 12.4755 k = 0.2414 0.4181-0.0000 ( 2524 PWs) bands (ev): -54.6097 -54.6097 -28.9155 -28.9155 -21.2405 -21.2405 -21.1705 -21.1705 -4.3989 -4.3989 -4.1760 -4.1760 3.3205 3.3205 4.0014 4.0014 4.3626 4.3626 4.7646 4.7646 5.1844 5.1844 6.0753 6.0753 9.7419 9.7419 10.5103 10.5103 11.4200 11.4200 12.4420 12.4420 k = 0.2356 0.4081-0.0000 ( 2536 PWs) bands (ev): -54.6098 -54.6098 -28.9149 -28.9149 -21.2388 -21.2388 -21.1690 -21.1690 -4.4310 -4.4310 -4.1754 -4.1754 3.3578 3.3578 4.0142 4.0142 4.3485 4.3485 4.7625 4.7625 5.1986 5.1986 6.1182 6.1182 9.7154 9.7154 10.4766 10.4766 11.4522 11.4522 12.4071 12.4071 k = 0.2299 0.3982-0.0000 ( 2536 PWs) bands (ev): -54.6100 -54.6100 -28.9142 -28.9142 -21.2368 -21.2368 -21.1673 -21.1673 -4.4652 -4.4652 -4.1743 -4.1743 3.3996 3.3996 4.0260 4.0260 4.3222 4.3222 4.7697 4.7697 5.2168 5.2168 6.1628 6.1628 9.6888 9.6888 10.4424 10.4424 11.4814 11.4814 12.3715 12.3715 k = 0.2241 0.3882-0.0000 ( 2534 PWs) bands (ev): -54.6101 -54.6101 -28.9134 -28.9134 -21.2346 -21.2346 -21.1657 -21.1657 -4.5011 -4.5011 -4.1727 -4.1727 3.4455 3.4455 4.0366 4.0366 4.2869 4.2869 4.7836 4.7836 5.2391 5.2391 6.2090 6.2090 9.6626 9.6626 10.4080 10.4080 11.5061 11.5061 12.3363 12.3363 k = 0.2184 0.3783-0.0000 ( 2534 PWs) bands (ev): -54.6103 -54.6103 -28.9126 -28.9126 -21.2322 -21.2322 -21.1640 -21.1640 -4.5388 -4.5388 -4.1706 -4.1706 3.4950 3.4950 4.0457 4.0457 4.2461 4.2461 4.8015 4.8015 5.2656 5.2656 6.2565 6.2565 9.6373 9.6373 10.3733 10.3733 11.5245 11.5245 12.3027 12.3027 k = 0.2126 0.3683-0.0000 ( 2537 PWs) bands (ev): -54.6104 -54.6104 -28.9118 -28.9118 -21.2297 -21.2297 -21.1624 -21.1624 -4.5779 -4.5779 -4.1680 -4.1680 3.5468 3.5468 4.0530 4.0530 4.2035 4.2035 4.8213 4.8213 5.2962 5.2962 6.3053 6.3053 9.6132 9.6132 10.3384 10.3384 11.5349 11.5349 12.2725 12.2725 k = 0.2069 0.3584-0.0000 ( 2541 PWs) bands (ev): -54.6106 -54.6106 -28.9109 -28.9109 -21.2270 -21.2270 -21.1608 -21.1608 -4.6183 -4.6183 -4.1651 -4.1651 3.5993 3.5993 4.0570 4.0570 4.1638 4.1638 4.8416 4.8416 5.3309 5.3309 6.3552 6.3552 9.5908 9.5908 10.3033 10.3033 11.5356 11.5356 12.2471 12.2471 k = 0.2011 0.3484-0.0000 ( 2537 PWs) bands (ev): -54.6108 -54.6108 -28.9100 -28.9100 -21.2242 -21.2242 -21.1590 -21.1590 -4.6598 -4.6598 -4.1618 -4.1618 3.6491 3.6491 4.0552 4.0552 4.1341 4.1341 4.8614 4.8614 5.3695 5.3695 6.4060 6.4060 9.5703 9.5703 10.2683 10.2683 11.5255 11.5255 12.2278 12.2278 k = 0.1954 0.3384-0.0000 ( 2533 PWs) bands (ev): -54.6109 -54.6109 -28.9090 -28.9090 -21.2212 -21.2212 -21.1573 -21.1573 -4.7023 -4.7023 -4.1581 -4.1581 3.6900 3.6900 4.0477 4.0477 4.1210 4.1210 4.8801 4.8801 5.4118 5.4118 6.4576 6.4576 9.5519 9.5519 10.2332 10.2332 11.5044 11.5044 12.2151 12.2151 k = 0.1897 0.3285-0.0000 ( 2533 PWs) bands (ev): -54.6111 -54.6111 -28.9080 -28.9080 -21.2182 -21.2182 -21.1555 -21.1555 -4.7455 -4.7455 -4.1542 -4.1542 3.7126 3.7126 4.0476 4.0476 4.1214 4.1214 4.8974 4.8974 5.4577 5.4577 6.5099 6.5099 9.5358 9.5358 10.1982 10.1982 11.4729 11.4729 12.2090 12.2090 k = 0.1839 0.3185-0.0000 ( 2543 PWs) bands (ev): -54.6113 -54.6113 -28.9071 -28.9071 -21.2151 -21.2151 -21.1537 -21.1537 -4.7894 -4.7894 -4.1499 -4.1499 3.7094 3.7094 4.0673 4.0673 4.1309 4.1309 4.9133 4.9133 5.5069 5.5069 6.5625 6.5625 9.5221 9.5221 10.1633 10.1633 11.4321 11.4321 12.2087 12.2087 k = 0.1782 0.3086-0.0000 ( 2539 PWs) bands (ev): -54.6115 -54.6115 -28.9060 -28.9060 -21.2120 -21.2120 -21.1518 -21.1518 -4.8337 -4.8337 -4.1454 -4.1454 3.6829 3.6829 4.0983 4.0983 4.1555 4.1555 4.9276 4.9276 5.5592 5.5592 6.6154 6.6154 9.5107 9.5107 10.1286 10.1286 11.3836 11.3836 12.2131 12.2131 k = 0.1724 0.2986-0.0000 ( 2543 PWs) bands (ev): -54.6117 -54.6117 -28.9050 -28.9050 -21.2089 -21.2089 -21.1498 -21.1498 -4.8782 -4.8782 -4.1407 -4.1407 3.6416 3.6416 4.1195 4.1195 4.2078 4.2078 4.9409 4.9409 5.6144 5.6144 6.6683 6.6683 9.5017 9.5017 10.0940 10.0940 11.3292 11.3292 12.2210 12.2210 k = 0.1667 0.2887-0.0000 ( 2543 PWs) bands (ev): -54.6119 -54.6119 -28.9040 -28.9040 -21.2057 -21.2057 -21.1477 -21.1477 -4.9229 -4.9229 -4.1358 -4.1358 3.5923 3.5923 4.1331 4.1331 4.2784 4.2784 4.9535 4.9535 5.6722 5.6722 6.7211 6.7211 9.4949 9.4949 10.0596 10.0596 11.2702 11.2702 12.2316 12.2316 k = 0.1609 0.2787-0.0000 ( 2543 PWs) bands (ev): -54.6121 -54.6121 -28.9029 -28.9029 -21.2027 -21.2027 -21.1455 -21.1455 -4.9676 -4.9676 -4.1308 -4.1308 3.5389 3.5389 4.1452 4.1452 4.3569 4.3569 4.9663 4.9663 5.7324 5.7324 6.7734 6.7734 9.4903 9.4903 10.0255 10.0255 11.2080 11.2080 12.2442 12.2442 k = 0.1552 0.2688-0.0000 ( 2545 PWs) bands (ev): -54.6123 -54.6123 -28.9019 -28.9019 -21.1997 -21.1997 -21.1432 -21.1432 -5.0120 -5.0120 -4.1255 -4.1255 3.4834 3.4834 4.1574 4.1574 4.4382 4.4382 4.9808 4.9808 5.7946 5.7946 6.8250 6.8250 9.4876 9.4876 9.9917 9.9917 11.1436 11.1436 12.2582 12.2582 k = 0.1494 0.2588-0.0000 ( 2541 PWs) bands (ev): -54.6125 -54.6125 -28.9007 -28.9007 -21.1968 -21.1968 -21.1407 -21.1407 -5.0562 -5.0562 -4.1202 -4.1202 3.4270 3.4270 4.1703 4.1703 4.5185 4.5185 4.9995 4.9995 5.8588 5.8588 6.8758 6.8758 9.4867 9.4867 9.9581 9.9581 11.0778 11.0778 12.2732 12.2732 k = 0.1437 0.2489-0.0000 ( 2535 PWs) bands (ev): -54.6127 -54.6127 -28.8996 -28.8996 -21.1940 -21.1940 -21.1380 -21.1380 -5.0998 -5.0998 -4.1148 -4.1148 3.3705 3.3705 4.1842 4.1842 4.5931 4.5931 5.0258 5.0258 5.9246 5.9246 6.9253 6.9253 9.4873 9.4873 9.9248 9.9248 11.0112 11.0112 12.2891 12.2891 k = 0.1379 0.2389-0.0000 ( 2535 PWs) bands (ev): -54.6129 -54.6129 -28.8985 -28.8985 -21.1915 -21.1915 -21.1352 -21.1352 -5.1428 -5.1428 -4.1093 -4.1093 3.3145 3.3145 4.1991 4.1991 4.6570 4.6570 5.0646 5.0646 5.9918 5.9918 6.9734 6.9734 9.4890 9.4890 9.8919 9.8919 10.9443 10.9443 12.3056 12.3056 k = 0.1322 0.2289-0.0000 ( 2535 PWs) bands (ev): -54.6131 -54.6131 -28.8975 -28.8975 -21.1891 -21.1891 -21.1322 -21.1322 -5.1851 -5.1851 -4.1039 -4.1039 3.2593 3.2593 4.2152 4.2152 4.7055 4.7055 5.1201 5.1201 6.0601 6.0601 7.0198 7.0198 9.4917 9.4917 9.8593 9.8593 10.8776 10.8776 12.3225 12.3225 k = 0.1264 0.2190-0.0000 ( 2539 PWs) bands (ev): -54.6133 -54.6133 -28.8965 -28.8965 -21.1869 -21.1869 -21.1292 -21.1292 -5.2266 -5.2266 -4.0984 -4.0984 3.2052 3.2052 4.2324 4.2324 4.7376 4.7376 5.1931 5.1931 6.1293 6.1293 7.0641 7.0641 9.4950 9.4950 9.8270 9.8270 10.8114 10.8114 12.3398 12.3398 k = 0.1207 0.2090-0.0000 ( 2535 PWs) bands (ev): -54.6135 -54.6135 -28.8954 -28.8954 -21.1849 -21.1849 -21.1259 -21.1259 -5.2670 -5.2670 -4.0929 -4.0929 3.1524 3.1524 4.2508 4.2508 4.7558 4.7558 5.2810 5.2810 6.1990 6.1990 7.1062 7.1062 9.4985 9.4985 9.7952 9.7952 10.7459 10.7459 12.3573 12.3573 k = 0.1149 0.1991-0.0000 ( 2535 PWs) bands (ev): -54.6137 -54.6137 -28.8944 -28.8944 -21.1831 -21.1831 -21.1226 -21.1226 -5.3064 -5.3064 -4.0875 -4.0875 3.1012 3.1012 4.2703 4.2703 4.7641 4.7641 5.3796 5.3796 6.2691 6.2691 7.1458 7.1458 9.5020 9.5020 9.7640 9.7640 10.6815 10.6815 12.3746 12.3746 k = 0.1092 0.1891-0.0000 ( 2535 PWs) bands (ev): -54.6139 -54.6139 -28.8934 -28.8934 -21.1815 -21.1815 -21.1191 -21.1191 -5.3445 -5.3445 -4.0822 -4.0822 3.0516 3.0516 4.2908 4.2908 4.7657 4.7657 5.4856 5.4856 6.3392 6.3392 7.1827 7.1827 9.5048 9.5048 9.7334 9.7334 10.6181 10.6181 12.3911 12.3911 k = 0.1034 0.1792-0.0000 ( 2527 PWs) bands (ev): -54.6140 -54.6140 -28.8923 -28.8923 -21.1800 -21.1800 -21.1156 -21.1156 -5.3813 -5.3813 -4.0770 -4.0770 3.0039 3.0039 4.3123 4.3123 4.7629 4.7629 5.5966 5.5966 6.4090 6.4090 7.2165 7.2165 9.5068 9.5068 9.7036 9.7036 10.5562 10.5562 12.4052 12.4052 k = 0.0977 0.1692-0.0000 ( 2535 PWs) bands (ev): -54.6142 -54.6142 -28.8915 -28.8915 -21.1788 -21.1788 -21.1122 -21.1122 -5.4167 -5.4167 -4.0719 -4.0719 2.9581 2.9581 4.3346 4.3346 4.7570 4.7570 5.7109 5.7109 6.4783 6.4783 7.2473 7.2473 9.5072 9.5072 9.6749 9.6749 10.4958 10.4958 12.4114 12.4114 k = 0.0920 0.1593-0.0000 ( 2537 PWs) bands (ev): -54.6144 -54.6144 -28.8906 -28.8906 -21.1777 -21.1777 -21.1087 -21.1087 -5.4505 -5.4505 -4.0670 -4.0670 2.9143 2.9143 4.3577 4.3577 4.7492 4.7492 5.8272 5.8272 6.5467 6.5467 7.2748 7.2748 9.5055 9.5055 9.6477 9.6477 10.4371 10.4371 12.3985 12.3985 k = 0.0862 0.1493-0.0000 ( 2541 PWs) bands (ev): -54.6146 -54.6146 -28.8897 -28.8897 -21.1768 -21.1768 -21.1052 -21.1052 -5.4828 -5.4828 -4.0623 -4.0623 2.8728 2.8728 4.3812 4.3812 4.7400 4.7400 5.9447 5.9447 6.6140 6.6140 7.2989 7.2989 9.5011 9.5011 9.6222 9.6222 10.3804 10.3804 12.3717 12.3717 k = 0.0805 0.1394-0.0000 ( 2545 PWs) bands (ev): -54.6147 -54.6147 -28.8889 -28.8889 -21.1760 -21.1760 -21.1019 -21.1019 -5.5134 -5.5134 -4.0578 -4.0578 2.8335 2.8335 4.4051 4.4051 4.7301 4.7301 6.0624 6.0624 6.6796 6.6796 7.3197 7.3197 9.4933 9.4933 9.5990 9.5990 10.3259 10.3259 12.3455 12.3455 k = 0.0747 0.1294-0.0000 ( 2553 PWs) bands (ev): -54.6149 -54.6149 -28.8882 -28.8882 -21.1753 -21.1753 -21.0986 -21.0986 -5.5422 -5.5422 -4.0535 -4.0535 2.7966 2.7966 4.4290 4.4290 4.7197 4.7197 6.1794 6.1794 6.7435 6.7435 7.3373 7.3373 9.4819 9.4819 9.5781 9.5781 10.2740 10.2740 12.3254 12.3254 k = 0.0690 0.1195-0.0000 ( 2553 PWs) bands (ev): -54.6150 -54.6150 -28.8875 -28.8875 -21.1747 -21.1747 -21.0955 -21.0955 -5.5691 -5.5691 -4.0494 -4.0494 2.7621 2.7621 4.4529 4.4529 4.7093 4.7093 6.2950 6.2950 6.8051 6.8051 7.3517 7.3517 9.4671 9.4671 9.5590 9.5590 10.2250 10.2250 12.3129 12.3129 k = 0.0632 0.1095-0.0000 ( 2561 PWs) bands (ev): -54.6152 -54.6152 -28.8869 -28.8869 -21.1742 -21.1742 -21.0925 -21.0925 -5.5942 -5.5942 -4.0456 -4.0456 2.7301 2.7301 4.4763 4.4763 4.6990 4.6990 6.4082 6.4082 6.8643 6.8643 7.3631 7.3631 9.4499 9.4499 9.5405 9.5405 10.1794 10.1794 12.3084 12.3084 k = 0.0575 0.0995-0.0000 ( 2557 PWs) bands (ev): -54.6153 -54.6153 -28.8862 -28.8862 -21.1736 -21.1736 -21.0897 -21.0897 -5.6173 -5.6173 -4.0421 -4.0421 2.7007 2.7007 4.4990 4.4990 4.6892 4.6892 6.5180 6.5180 6.9207 6.9207 7.3719 7.3719 9.4314 9.4314 9.5215 9.5215 10.1377 10.1377 12.3119 12.3119 k = 0.0517 0.0896-0.0000 ( 2553 PWs) bands (ev): -54.6154 -54.6154 -28.8856 -28.8856 -21.1732 -21.1732 -21.0870 -21.0870 -5.6384 -5.6384 -4.0389 -4.0389 2.6739 2.6739 4.5207 4.5207 4.6799 4.6799 6.6230 6.6230 6.9741 6.9741 7.3783 7.3783 9.4126 9.4126 9.5010 9.5010 10.1002 10.1002 12.3232 12.3232 k = 0.0460 0.0796-0.0000 ( 2557 PWs) bands (ev): -54.6155 -54.6155 -28.8851 -28.8851 -21.1729 -21.1729 -21.0846 -21.0846 -5.6574 -5.6574 -4.0359 -4.0359 2.6498 2.6498 4.5411 4.5411 4.6714 4.6714 6.7220 6.7220 7.0243 7.0243 7.3827 7.3827 9.3942 9.3942 9.4787 9.4787 10.0672 10.0672 12.3420 12.3420 k = 0.0402 0.0697-0.0000 ( 2561 PWs) bands (ev): -54.6156 -54.6156 -28.8846 -28.8846 -21.1727 -21.1727 -21.0825 -21.0825 -5.6742 -5.6742 -4.0333 -4.0333 2.6285 2.6285 4.5598 4.5598 4.6638 4.6638 6.8131 6.8131 7.0715 7.0715 7.3857 7.3857 9.3767 9.3767 9.4548 9.4548 10.0390 10.0390 12.3679 12.3679 k = 0.0345 0.0597-0.0000 ( 2557 PWs) bands (ev): -54.6157 -54.6157 -28.8842 -28.8842 -21.1724 -21.1724 -21.0806 -21.0806 -5.6889 -5.6889 -4.0310 -4.0310 2.6099 2.6099 4.5763 4.5763 4.6575 4.6575 6.8944 6.8944 7.1158 7.1158 7.3875 7.3875 9.3603 9.3603 9.4301 9.4301 10.0155 10.0155 12.4002 12.4002 k = 0.0287 0.0498-0.0000 ( 2557 PWs) bands (ev): -54.6157 -54.6157 -28.8838 -28.8838 -21.1722 -21.1722 -21.0789 -21.0789 -5.7014 -5.7014 -4.0291 -4.0291 2.5941 2.5941 4.5903 4.5903 4.6525 4.6525 6.9636 6.9636 7.1574 7.1574 7.3886 7.3886 9.3452 9.3452 9.4059 9.4059 9.9964 9.9964 12.4382 12.4382 k = 0.0230 0.0398-0.0000 ( 2557 PWs) bands (ev): -54.6158 -54.6158 -28.8835 -28.8835 -21.1720 -21.1720 -21.0776 -21.0776 -5.7117 -5.7117 -4.0275 -4.0275 2.5811 2.5811 4.6013 4.6013 4.6492 4.6492 7.0192 7.0192 7.1960 7.1960 7.3893 7.3893 9.3312 9.3312 9.3842 9.3842 9.9815 9.9815 12.4803 12.4803 k = 0.0172 0.0299-0.0000 ( 2557 PWs) bands (ev): -54.6158 -54.6158 -28.8833 -28.8833 -21.1719 -21.1719 -21.0765 -21.0765 -5.7197 -5.7197 -4.0262 -4.0262 2.5710 2.5710 4.6088 4.6088 4.6478 4.6478 7.0605 7.0605 7.2302 7.2302 7.3899 7.3899 9.3184 9.3184 9.3665 9.3665 9.9704 9.9704 12.5238 12.5238 k = 0.0115 0.0199-0.0000 ( 2545 PWs) bands (ev): -54.6158 -54.6158 -28.8830 -28.8830 -21.1718 -21.1718 -21.0756 -21.0756 -5.7254 -5.7254 -4.0253 -4.0253 2.5637 2.5637 4.6131 4.6131 4.6480 4.6480 7.0885 7.0885 7.2574 7.2574 7.3905 7.3905 9.3076 9.3076 9.3540 9.3540 9.9627 9.9627 12.5634 12.5634 k = 0.0057 0.0100-0.0000 ( 2547 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1717 -21.1717 -21.0752 -21.0752 -5.7289 -5.7289 -4.0248 -4.0248 2.5594 2.5594 4.6151 4.6151 4.6488 4.6488 7.1045 7.1045 7.2749 7.2749 7.3910 7.3910 9.3001 9.3001 9.3468 9.3468 9.9582 9.9582 12.5900 12.5900 k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -54.6159 -54.6159 -28.8830 -28.8830 -21.1717 -21.1717 -21.0751 -21.0751 -5.7300 -5.7300 -4.0246 -4.0246 2.5580 2.5580 4.6156 4.6156 4.6493 4.6493 7.1096 7.1096 7.2810 7.2810 7.3913 7.3913 9.2974 9.2974 9.3445 9.3445 9.9568 9.9568 12.5985 12.5985 k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -54.6159 -54.6159 -28.8830 -28.8830 -21.1717 -21.1717 -21.0751 -21.0751 -5.7300 -5.7300 -4.0246 -4.0246 2.5580 2.5580 4.6156 4.6156 4.6493 4.6493 7.1096 7.1096 7.2810 7.2810 7.3913 7.3913 9.2974 9.2974 9.3445 9.3445 9.9568 9.9568 12.5985 12.5985 k = 0.0000 0.0000 0.0115 ( 2551 PWs) bands (ev): -54.6159 -54.6159 -28.8830 -28.8830 -21.1717 -21.1717 -21.0751 -21.0751 -5.7293 -5.7293 -4.0259 -4.0259 2.5608 2.5608 4.6158 4.6158 4.6494 4.6494 7.1086 7.1086 7.2804 7.2804 7.3851 7.3851 9.2975 9.2975 9.3443 9.3443 9.9586 9.9586 12.6000 12.6000 k = 0.0000 0.0000 0.0231 ( 2545 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1716 -21.1716 -21.0750 -21.0750 -5.7272 -5.7272 -4.0299 -4.0299 2.5694 2.5694 4.6162 4.6162 4.6499 4.6499 7.1055 7.1055 7.2787 7.2787 7.3671 7.3671 9.2977 9.2977 9.3438 9.3438 9.9639 9.9639 12.6046 12.6046 k = 0.0000 0.0000 0.0346 ( 2545 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1716 -21.1716 -21.0750 -21.0750 -5.7236 -5.7236 -4.0365 -4.0365 2.5836 2.5836 4.6170 4.6170 4.6507 4.6507 7.0998 7.0998 7.2760 7.2760 7.3380 7.3380 9.2980 9.2980 9.3429 9.3429 9.9723 9.9723 12.6121 12.6121 k = 0.0000 0.0000 0.0461 ( 2545 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1716 -21.1716 -21.0750 -21.0750 -5.7187 -5.7187 -4.0457 -4.0457 2.6035 2.6035 4.6181 4.6181 4.6518 4.6518 7.0907 7.0907 7.2723 7.2723 7.2994 7.2994 9.2983 9.2983 9.3417 9.3417 9.9836 9.9836 12.6224 12.6224 k = 0.0000 0.0000 0.0577 ( 2539 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1716 -21.1716 -21.0750 -21.0750 -5.7123 -5.7123 -4.0573 -4.0573 2.6287 2.6287 4.6195 4.6195 4.6532 4.6532 7.0762 7.0762 7.2545 7.2545 7.2675 7.2675 9.2985 9.2985 9.3402 9.3402 9.9970 9.9970 12.6356 12.6356 k = 0.0000 0.0000 0.0692 ( 2539 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1716 -21.1716 -21.0750 -21.0750 -5.7047 -5.7047 -4.0712 -4.0712 2.6594 2.6594 4.6211 4.6211 4.6549 4.6549 7.0521 7.0521 7.2085 7.2085 7.2619 7.2619 9.2985 9.2985 9.3384 9.3384 10.0120 10.0120 12.6513 12.6513 k = 0.0000 0.0000 0.0807 ( 2533 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1715 -21.1715 -21.0751 -21.0751 -5.6958 -5.6958 -4.0874 -4.0874 2.6952 2.6952 4.6230 4.6230 4.6568 4.6568 7.0119 7.0119 7.1692 7.1692 7.2554 7.2554 9.2983 9.2983 9.3363 9.3363 10.0280 10.0280 12.6696 12.6696 k = 0.0000 0.0000 0.0923 ( 2533 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1715 -21.1715 -21.0751 -21.0751 -5.6856 -5.6856 -4.1055 -4.1055 2.7359 2.7359 4.6251 4.6251 4.6590 4.6590 6.9523 6.9523 7.1409 7.1409 7.2481 7.2481 9.2979 9.2979 9.3340 9.3340 10.0444 10.0444 12.6901 12.6901 k = 0.0000 0.0000 0.1038 ( 2520 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1714 -21.1714 -21.0750 -21.0750 -5.6743 -5.6743 -4.1254 -4.1254 2.7814 2.7814 4.6274 4.6274 4.6614 4.6614 6.8770 6.8770 7.1213 7.1213 7.2403 7.2403 9.2972 9.2972 9.3315 9.3315 10.0607 10.0607 12.7126 12.7126 k = 0.0000 0.0000 0.1153 ( 2526 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1715 -21.1715 -21.0750 -21.0750 -5.6620 -5.6620 -4.1470 -4.1470 2.8314 2.8314 4.6299 4.6299 4.6640 4.6640 6.7913 6.7913 7.1063 7.1063 7.2319 7.2319 9.2962 9.2962 9.3288 9.3288 10.0766 10.0766 12.7369 12.7369 k = 0.0000 0.0000 0.1269 ( 2514 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1714 -21.1714 -21.0749 -21.0749 -5.6486 -5.6486 -4.1700 -4.1700 2.8855 2.8855 4.6325 4.6325 4.6667 4.6667 6.6984 6.6984 7.0937 7.0937 7.2231 7.2231 9.2950 9.2950 9.3259 9.3259 10.0916 10.0916 12.7627 12.7627 k = 0.0000 0.0000 0.1384 ( 2514 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1714 -21.1714 -21.0749 -21.0749 -5.6345 -5.6345 -4.1940 -4.1940 2.9435 2.9435 4.6353 4.6353 4.6695 4.6695 6.6007 6.6007 7.0822 7.0822 7.2140 7.2140 9.2936 9.2936 9.3230 9.3230 10.1057 10.1057 12.7897 12.7897 k = 0.0000 0.0000 0.1499 ( 2514 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1714 -21.1714 -21.0749 -21.0749 -5.6195 -5.6195 -4.2190 -4.2190 3.0050 3.0050 4.6381 4.6381 4.6724 4.6724 6.4997 6.4997 7.0715 7.0715 7.2048 7.2048 9.2920 9.2920 9.3199 9.3199 10.1187 10.1187 12.8175 12.8175 k = 0.0000 0.0000 0.1615 ( 2514 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1715 -21.1715 -21.0749 -21.0749 -5.6040 -5.6040 -4.2445 -4.2445 3.0695 3.0695 4.6409 4.6409 4.6753 4.6753 6.3965 6.3965 7.0613 7.0613 7.1955 7.1955 9.2902 9.2902 9.3169 9.3169 10.1304 10.1304 12.8459 12.8459 k = 0.0000 0.0000 0.1730 ( 2520 PWs) bands (ev): -54.6158 -54.6158 -28.8826 -28.8826 -21.1716 -21.1716 -21.0749 -21.0749 -5.5881 -5.5881 -4.2703 -4.2703 3.1366 3.1366 4.6437 4.6437 4.6782 4.6782 6.2922 6.2922 7.0515 7.0515 7.1863 7.1863 9.2884 9.2884 9.3139 9.3139 10.1410 10.1410 12.8744 12.8744 k = 0.0000 0.0000 0.1845 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1717 -21.1717 -21.0751 -21.0751 -5.5719 -5.5719 -4.2961 -4.2961 3.2057 3.2057 4.6465 4.6465 4.6810 4.6810 6.1878 6.1878 7.0421 7.0421 7.1773 7.1773 9.2865 9.2865 9.3109 9.3109 10.1504 10.1504 12.9026 12.9026 k = 0.0000 0.0000 0.1961 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1717 -21.1717 -21.0750 -21.0750 -5.5557 -5.5557 -4.3216 -4.3216 3.2762 3.2762 4.6492 4.6492 4.6838 4.6838 6.0843 6.0843 7.0333 7.0333 7.1686 7.1686 9.2846 9.2846 9.3081 9.3081 10.1586 10.1586 12.9302 12.9302 k = 0.0000 0.0000 0.2076 ( 2526 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1717 -21.1717 -21.0750 -21.0750 -5.5397 -5.5397 -4.3463 -4.3463 3.3472 3.3472 4.6518 4.6518 4.6865 4.6865 5.9828 5.9828 7.0250 7.0250 7.1604 7.1604 9.2827 9.2827 9.3054 9.3054 10.1658 10.1658 12.9567 12.9567 k = 0.0000 0.0000 0.2191 ( 2526 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1717 -21.1717 -21.0750 -21.0750 -5.5242 -5.5242 -4.3699 -4.3699 3.4179 3.4179 4.6542 4.6542 4.6890 4.6890 5.8843 5.8843 7.0174 7.0174 7.1527 7.1527 9.2809 9.2809 9.3028 9.3028 10.1719 10.1719 12.9818 12.9818 k = 0.0000 0.0000 0.2306 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1718 -21.1718 -21.0750 -21.0750 -5.5095 -5.5095 -4.3920 -4.3920 3.4872 3.4872 4.6564 4.6564 4.6913 4.6913 5.7903 5.7903 7.0104 7.0104 7.1457 7.1457 9.2792 9.2792 9.3005 9.3005 10.1771 10.1771 13.0051 13.0051 k = 0.0000 0.0000 0.2422 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1718 -21.1718 -21.0750 -21.0750 -5.4958 -5.4958 -4.4123 -4.4123 3.5536 3.5536 4.6584 4.6584 4.6934 4.6934 5.7021 5.7021 7.0042 7.0042 7.1394 7.1394 9.2777 9.2777 9.2984 9.2984 10.1815 10.1815 13.0261 13.0261 k = 0.0000 0.0000 0.2537 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1718 -21.1718 -21.0750 -21.0750 -5.4835 -5.4835 -4.4303 -4.4303 3.6155 3.6155 4.6602 4.6602 4.6952 4.6952 5.6217 5.6217 6.9988 6.9988 7.1339 7.1339 9.2764 9.2764 9.2966 9.2966 10.1850 10.1850 13.0446 13.0446 k = 0.0000 0.0000 0.2652 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4729 -5.4729 -4.4456 -4.4456 3.6709 3.6709 4.6616 4.6616 4.6967 4.6967 5.5510 5.5510 6.9943 6.9943 7.1294 7.1294 9.2752 9.2752 9.2951 9.2951 10.1879 10.1879 13.0602 13.0602 k = 0.0000 0.0000 0.2768 ( 2520 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1718 -21.1718 -21.0749 -21.0749 -5.4642 -5.4642 -4.4580 -4.4580 3.7176 3.7176 4.6628 4.6628 4.6979 4.6979 5.4923 5.4923 6.9908 6.9908 7.1258 7.1258 9.2743 9.2743 9.2939 9.2939 10.1900 10.1900 13.0726 13.0726 k = 0.0000 0.0000 0.2883 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4579 -5.4579 -4.4671 -4.4671 3.7533 3.7533 4.6636 4.6636 4.6988 4.6988 5.4481 5.4481 6.9882 6.9882 7.1232 7.1232 9.2736 9.2736 9.2930 9.2930 10.1915 10.1915 13.0816 13.0816 k = 0.0000 0.0000 0.2998 ( 2532 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4540 -5.4540 -4.4726 -4.4726 3.7757 3.7757 4.6642 4.6642 4.6993 4.6993 5.4205 5.4205 6.9867 6.9867 7.1216 7.1216 9.2732 9.2732 9.2925 9.2925 10.1924 10.1924 13.0871 13.0871 k = 0.0000 0.0000 0.3114 ( 2532 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4527 -5.4527 -4.4745 -4.4745 3.7834 3.7834 4.6643 4.6643 4.6995 4.6995 5.4111 5.4111 6.9861 6.9861 7.1210 7.1210 9.2731 9.2731 9.2923 9.2923 10.1927 10.1927 13.0890 13.0890 k = 0.0000 0.0000 0.3114 ( 2532 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4527 -5.4527 -4.4745 -4.4745 3.7834 3.7834 4.6643 4.6643 4.6995 4.6995 5.4111 5.4111 6.9861 6.9861 7.1210 7.1210 9.2731 9.2731 9.2923 9.2923 10.1927 10.1927 13.0890 13.0890 k = 0.0100 0.0058 0.3114 ( 2544 PWs) bands (ev): -54.6159 -54.6159 -28.8830 -28.8830 -21.1719 -21.1719 -21.0753 -21.0753 -5.4515 -5.4515 -4.4744 -4.4744 3.7844 3.7844 4.6600 4.6600 4.6962 4.6962 5.4196 5.4196 6.9809 6.9809 7.1156 7.1156 9.2758 9.2758 9.2947 9.2947 10.1960 10.1960 13.0790 13.0790 k = 0.0200 0.0115 0.3114 ( 2536 PWs) bands (ev): -54.6158 -54.6158 -28.8830 -28.8830 -21.1719 -21.1719 -21.0757 -21.0757 -5.4481 -5.4481 -4.4742 -4.4742 3.7872 3.7872 4.6430 4.6430 4.6915 4.6915 5.4438 5.4438 6.9650 6.9650 7.1001 7.1001 9.2823 9.2823 9.3031 9.3031 10.2059 10.2059 13.0467 13.0467 k = 0.0300 0.0173 0.3114 ( 2540 PWs) bands (ev): -54.6158 -54.6158 -28.8832 -28.8832 -21.1720 -21.1720 -21.0765 -21.0765 -5.4424 -5.4424 -4.4738 -4.4738 3.7920 3.7920 4.6106 4.6106 4.6908 4.6908 5.4811 5.4811 6.9375 6.9375 7.0763 7.0763 9.2895 9.2895 9.3197 9.3197 10.2224 10.2224 12.9958 12.9958 k = 0.0400 0.0231 0.3114 ( 2544 PWs) bands (ev): -54.6158 -54.6158 -28.8835 -28.8835 -21.1722 -21.1722 -21.0776 -21.0776 -5.4345 -5.4345 -4.4732 -4.4732 3.7987 3.7987 4.5672 4.5672 4.6930 4.6930 5.5279 5.5279 6.8972 6.8972 7.0470 7.0470 9.2958 9.2958 9.3446 9.3446 10.2455 10.2455 12.9350 12.9350 k = 0.0500 0.0289 0.3114 ( 2548 PWs) bands (ev): -54.6157 -54.6157 -28.8838 -28.8838 -21.1724 -21.1724 -21.0790 -21.0790 -5.4244 -5.4244 -4.4725 -4.4725 3.8071 3.8071 4.5166 4.5166 4.6971 4.6971 5.5814 5.5814 6.8438 6.8438 7.0145 7.0145 9.3005 9.3005 9.3768 9.3768 10.2751 10.2751 12.8694 12.8694 k = 0.0600 0.0346 0.3114 ( 2544 PWs) bands (ev): -54.6156 -54.6156 -28.8841 -28.8841 -21.1726 -21.1726 -21.0806 -21.0806 -5.4120 -5.4120 -4.4717 -4.4717 3.8172 3.8172 4.4617 4.4617 4.7025 4.7025 5.6391 5.6391 6.7783 6.7783 6.9799 6.9799 9.3032 9.3032 9.4153 9.4153 10.3108 10.3108 12.8014 12.8014 k = 0.0700 0.0404 0.3114 ( 2548 PWs) bands (ev): -54.6156 -54.6156 -28.8846 -28.8846 -21.1729 -21.1729 -21.0825 -21.0825 -5.3975 -5.3975 -4.4707 -4.4707 3.8289 3.8289 4.4042 4.4042 4.7090 4.7090 5.6990 5.6990 6.7025 6.7025 6.9437 6.9437 9.3032 9.3032 9.4592 9.4592 10.3522 10.3522 12.7323 12.7323 k = 0.0800 0.0462 0.3114 ( 2552 PWs) bands (ev): -54.6155 -54.6155 -28.8851 -28.8851 -21.1732 -21.1732 -21.0847 -21.0847 -5.3809 -5.3809 -4.4695 -4.4695 3.8420 3.8420 4.3454 4.3454 4.7165 4.7165 5.7598 5.7598 6.6186 6.6186 6.9060 6.9060 9.3000 9.3000 9.5079 9.5079 10.3984 10.3984 12.6632 12.6632 k = 0.0900 0.0520 0.3114 ( 2552 PWs) bands (ev): -54.6154 -54.6154 -28.8857 -28.8857 -21.1735 -21.1735 -21.0872 -21.0872 -5.3622 -5.3622 -4.4682 -4.4682 3.8564 3.8564 4.2862 4.2862 4.7247 4.7247 5.8199 5.8199 6.5287 6.5287 6.8671 6.8671 9.2934 9.2934 9.5607 9.5607 10.4486 10.4486 12.5949 12.5949 k = 0.1000 0.0577 0.3114 ( 2548 PWs) bands (ev): -54.6153 -54.6153 -28.8862 -28.8862 -21.1739 -21.1739 -21.0898 -21.0898 -5.3415 -5.3415 -4.4667 -4.4667 3.8718 3.8718 4.2273 4.2273 4.7337 4.7337 5.8779 5.8779 6.4351 6.4351 6.8273 6.8273 9.2835 9.2835 9.6170 9.6170 10.5017 10.5017 12.5284 12.5284 k = 0.1100 0.0635 0.3114 ( 2548 PWs) bands (ev): -54.6151 -54.6151 -28.8869 -28.8869 -21.1744 -21.1744 -21.0926 -21.0926 -5.3189 -5.3189 -4.4651 -4.4651 3.8879 3.8879 4.1693 4.1693 4.7433 4.7433 5.9315 5.9315 6.3410 6.3410 6.7868 6.7868 9.2702 9.2702 9.6761 9.6761 10.5567 10.5567 12.4646 12.4646 k = 0.1200 0.0693 0.3114 ( 2544 PWs) bands (ev): -54.6150 -54.6150 -28.8875 -28.8875 -21.1750 -21.1750 -21.0956 -21.0956 -5.2944 -5.2944 -4.4633 -4.4633 3.9043 3.9043 4.1126 4.1126 4.7533 4.7533 5.9750 5.9750 6.2525 6.2525 6.7460 6.7460 9.2538 9.2538 9.7375 9.7375 10.6126 10.6126 12.4043 12.4043 k = 0.1300 0.0751 0.3114 ( 2544 PWs) bands (ev): -54.6149 -54.6149 -28.8883 -28.8883 -21.1756 -21.1756 -21.0987 -21.0987 -5.2681 -5.2681 -4.4613 -4.4613 3.9203 3.9203 4.0580 4.0580 4.7637 4.7637 5.9910 5.9910 6.1876 6.1876 6.7055 6.7055 9.2346 9.2346 9.8008 9.8008 10.6683 10.6683 12.3486 12.3486 k = 0.1400 0.0808 0.3114 ( 2550 PWs) bands (ev): -54.6147 -54.6147 -28.8891 -28.8891 -21.1765 -21.1765 -21.1020 -21.1020 -5.2401 -5.2401 -4.4591 -4.4591 3.9335 3.9335 4.0074 4.0074 4.7743 4.7743 5.9508 5.9508 6.1758 6.1758 6.6656 6.6656 9.2127 9.2127 9.8655 9.8655 10.7229 10.7229 12.2985 12.2985 k = 0.1500 0.0866 0.3114 ( 2548 PWs) bands (ev): -54.6146 -54.6146 -28.8899 -28.8899 -21.1774 -21.1774 -21.1053 -21.1053 -5.2105 -5.2105 -4.4567 -4.4567 3.9296 3.9296 3.9749 3.9749 4.7850 4.7850 5.8710 5.8710 6.2009 6.2009 6.6269 6.6269 9.1886 9.1886 9.9310 9.9310 10.7755 10.7755 12.2551 12.2551 k = 0.1600 0.0924 0.3114 ( 2552 PWs) bands (ev): -54.6144 -54.6144 -28.8909 -28.8909 -21.1785 -21.1785 -21.1087 -21.1087 -5.1795 -5.1795 -4.4541 -4.4541 3.8908 3.8908 3.9778 3.9778 4.7955 4.7955 5.7801 5.7801 6.2350 6.2350 6.5900 6.5900 9.1623 9.1623 9.9971 9.9971 10.8253 10.8253 12.2193 12.2193 k = 0.1700 0.0981 0.3114 ( 2546 PWs) bands (ev): -54.6142 -54.6142 -28.8917 -28.8917 -21.1797 -21.1797 -21.1121 -21.1121 -5.1470 -5.1470 -4.4513 -4.4513 3.8447 3.8447 3.9877 3.9877 4.8059 4.8059 5.6882 5.6882 6.2682 6.2682 6.5557 6.5557 9.1341 9.1341 10.0633 10.0633 10.8716 10.8716 12.1923 12.1923 k = 0.1800 0.1039 0.3114 ( 2554 PWs) bands (ev): -54.6141 -54.6141 -28.8927 -28.8927 -21.1812 -21.1812 -21.1154 -21.1154 -5.1133 -5.1133 -4.4482 -4.4482 3.7990 3.7990 3.9962 3.9962 4.8158 4.8158 5.5992 5.5992 6.2967 6.2967 6.5253 6.5253 9.1043 9.1043 10.1293 10.1293 10.9139 10.9139 12.1748 12.1748 k = 0.1900 0.1097 0.3114 ( 2542 PWs) bands (ev): -54.6139 -54.6139 -28.8936 -28.8936 -21.1828 -21.1828 -21.1186 -21.1186 -5.0786 -5.0786 -4.4447 -4.4447 3.7548 3.7548 4.0010 4.0010 4.8252 4.8252 5.5155 5.5155 6.3178 6.3178 6.5004 6.5004 9.0731 9.0731 10.1947 10.1947 10.9518 10.9518 12.1677 12.1677 k = 0.2000 0.1155 0.3114 ( 2542 PWs) bands (ev): -54.6137 -54.6137 -28.8946 -28.8946 -21.1847 -21.1847 -21.1217 -21.1217 -5.0429 -5.0429 -4.4409 -4.4409 3.7123 3.7123 4.0010 4.0010 4.8338 4.8338 5.4389 5.4389 6.3287 6.3287 6.4835 6.4835 9.0407 9.0407 10.2594 10.2594 10.9851 10.9851 12.1711 12.1711 k = 0.2100 0.1212 0.3114 ( 2542 PWs) bands (ev): -54.6135 -54.6135 -28.8956 -28.8956 -21.1869 -21.1869 -21.1247 -21.1247 -5.0066 -5.0066 -4.4367 -4.4367 3.6714 3.6714 3.9952 3.9952 4.8416 4.8416 5.3710 5.3710 6.3281 6.3281 6.4757 6.4757 9.0073 9.0073 10.3229 10.3229 11.0140 11.0140 12.1855 12.1855 k = 0.2200 0.1270 0.3114 ( 2542 PWs) bands (ev): -54.6133 -54.6133 -28.8966 -28.8966 -21.1893 -21.1893 -21.1275 -21.1275 -4.9697 -4.9697 -4.4318 -4.4318 3.6319 3.6319 3.9826 3.9826 4.8483 4.8483 5.3130 5.3130 6.3180 6.3180 6.4749 6.4749 8.9734 8.9734 10.3851 10.3851 11.0389 11.0389 12.2104 12.2104 k = 0.2300 0.1328 0.3114 ( 2542 PWs) bands (ev): -54.6131 -54.6131 -28.8977 -28.8977 -21.1919 -21.1919 -21.1300 -21.1300 -4.9326 -4.9326 -4.4264 -4.4264 3.5934 3.5934 3.9631 3.9631 4.8540 4.8540 5.2656 5.2656 6.3026 6.3026 6.4772 6.4772 8.9390 8.9390 10.4457 10.4457 11.0602 11.0602 12.2456 12.2456 k = 0.2400 0.1386 0.3114 ( 2542 PWs) bands (ev): -54.6129 -54.6129 -28.8987 -28.8987 -21.1949 -21.1949 -21.1324 -21.1324 -4.8956 -4.8956 -4.4201 -4.4201 3.5554 3.5554 3.9370 3.9370 4.8584 4.8584 5.2293 5.2293 6.2853 6.2853 6.4792 6.4792 8.9045 8.9045 10.5046 10.5046 11.0789 11.0789 12.2902 12.2902 k = 0.2500 0.1443 0.3114 ( 2534 PWs) bands (ev): -54.6127 -54.6127 -28.8997 -28.8997 -21.1980 -21.1980 -21.1344 -21.1344 -4.8589 -4.8589 -4.4129 -4.4129 3.5173 3.5173 3.9051 3.9051 4.8616 4.8616 5.2035 5.2035 6.2680 6.2680 6.4793 6.4793 8.8702 8.8702 10.5615 10.5615 11.0957 11.0957 12.3434 12.3434 k = 0.2600 0.1501 0.3114 ( 2538 PWs) bands (ev): -54.6125 -54.6125 -28.9008 -28.9008 -21.2014 -21.2014 -21.1363 -21.1363 -4.8229 -4.8229 -4.4045 -4.4045 3.4780 3.4780 3.8694 3.8694 4.8634 4.8634 5.1875 5.1875 6.2518 6.2518 6.4769 6.4769 8.8363 8.8363 10.6164 10.6164 11.1113 11.1113 12.4045 12.4045 k = 0.2700 0.1559 0.3114 ( 2534 PWs) bands (ev): -54.6123 -54.6123 -28.9018 -28.9018 -21.2050 -21.2050 -21.1379 -21.1379 -4.7881 -4.7881 -4.3946 -4.3946 3.4366 3.4366 3.8320 3.8320 4.8639 4.8639 5.1799 5.1799 6.2370 6.2370 6.4718 6.4718 8.8030 8.8030 10.6690 10.6690 11.1264 11.1264 12.4724 12.4724 k = 0.2800 0.1617 0.3114 ( 2534 PWs) bands (ev): -54.6121 -54.6121 -28.9029 -28.9029 -21.2087 -21.2087 -21.1393 -21.1393 -4.7549 -4.7549 -4.3829 -4.3829 3.3919 3.3919 3.7953 3.7953 4.8630 4.8630 5.1790 5.1790 6.2240 6.2240 6.4643 6.4643 8.7707 8.7707 10.7192 10.7192 11.1416 11.1416 12.5462 12.5462 k = 0.2900 0.1674 0.3114 ( 2536 PWs) bands (ev): -54.6119 -54.6119 -28.9039 -28.9039 -21.2126 -21.2126 -21.1406 -21.1406 -4.7238 -4.7238 -4.3692 -4.3692 3.3432 3.3432 3.7616 3.7616 4.8609 4.8609 5.1831 5.1831 6.2127 6.2127 6.4550 6.4550 8.7394 8.7394 10.7670 10.7670 11.1574 11.1574 12.6247 12.6247 k = 0.3000 0.1732 0.3114 ( 2536 PWs) bands (ev): -54.6117 -54.6117 -28.9050 -28.9050 -21.2166 -21.2166 -21.1417 -21.1417 -4.6952 -4.6952 -4.3532 -4.3532 3.2900 3.2900 3.7325 3.7325 4.8575 4.8575 5.1906 5.1906 6.2030 6.2030 6.4446 6.4446 8.7092 8.7092 10.8124 10.8124 11.1741 11.1741 12.7059 12.7059 k = 0.3100 0.1790 0.3114 ( 2538 PWs) bands (ev): -54.6115 -54.6115 -28.9060 -28.9060 -21.2206 -21.2206 -21.1426 -21.1426 -4.6695 -4.6695 -4.3347 -4.3347 3.2326 3.2326 3.7089 3.7089 4.8530 4.8530 5.1998 5.1998 6.1948 6.1948 6.4338 6.4338 8.6804 8.6804 10.8552 10.8552 11.1919 11.1919 12.7855 12.7855 k = 0.3200 0.1848 0.3114 ( 2536 PWs) bands (ev): -54.6113 -54.6113 -28.9069 -28.9069 -21.2245 -21.2245 -21.1434 -21.1434 -4.6469 -4.6469 -4.3137 -4.3137 3.1718 3.1718 3.6911 3.6911 4.8475 4.8475 5.2093 5.2093 6.1880 6.1880 6.4236 6.4236 8.6529 8.6529 10.8955 10.8955 11.2111 11.2111 12.8520 12.8520 k = 0.3300 0.1905 0.3114 ( 2528 PWs) bands (ev): -54.6112 -54.6112 -28.9078 -28.9078 -21.2284 -21.2284 -21.1440 -21.1440 -4.6273 -4.6273 -4.2903 -4.2903 3.1085 3.1085 3.6789 3.6789 4.8411 4.8411 5.2176 5.2176 6.1824 6.1824 6.4148 6.4148 8.6268 8.6268 10.9335 10.9335 11.2317 11.2317 12.8932 12.8932 k = 0.3400 0.1963 0.3114 ( 2532 PWs) bands (ev): -54.6110 -54.6110 -28.9088 -28.9088 -21.2323 -21.2323 -21.1447 -21.1447 -4.6108 -4.6108 -4.2649 -4.2649 3.0439 3.0439 3.6717 3.6717 4.8340 4.8340 5.2236 5.2236 6.1780 6.1780 6.4081 6.4081 8.6021 8.6021 10.9691 10.9691 11.2537 11.2537 12.9189 12.9189 k = 0.3500 0.2021 0.3114 ( 2532 PWs) bands (ev): -54.6108 -54.6108 -28.9097 -28.9097 -21.2361 -21.2361 -21.1452 -21.1452 -4.5969 -4.5969 -4.2379 -4.2379 2.9790 2.9790 3.6690 3.6690 4.8264 4.8264 5.2262 5.2262 6.1748 6.1748 6.4042 6.4042 8.5787 8.5787 11.0026 11.0026 11.2769 11.2769 12.9396 12.9396 k = 0.3600 0.2078 0.3114 ( 2532 PWs) bands (ev): -54.6107 -54.6107 -28.9105 -28.9105 -21.2397 -21.2397 -21.1456 -21.1456 -4.5855 -4.5855 -4.2099 -4.2099 2.9150 2.9150 3.6703 3.6703 4.8184 4.8184 5.2249 5.2249 6.1728 6.1728 6.4032 6.4032 8.5566 8.5566 11.0341 11.0341 11.3012 11.3012 12.9584 12.9584 k = 0.3700 0.2136 0.3114 ( 2524 PWs) bands (ev): -54.6105 -54.6105 -28.9112 -28.9112 -21.2431 -21.2431 -21.1459 -21.1459 -4.5760 -4.5760 -4.1815 -4.1815 2.8525 2.8525 3.6750 3.6750 4.8102 4.8102 5.2191 5.2191 6.1722 6.1722 6.4053 6.4053 8.5358 8.5358 11.0638 11.0638 11.3263 11.3263 12.9762 12.9762 k = 0.3800 0.2194 0.3114 ( 2520 PWs) bands (ev): -54.6104 -54.6104 -28.9119 -28.9119 -21.2464 -21.2464 -21.1462 -21.1462 -4.5682 -4.5682 -4.1532 -4.1532 2.7923 2.7923 3.6826 3.6826 4.8020 4.8020 5.2088 5.2088 6.1729 6.1729 6.4104 6.4104 8.5163 8.5163 11.0920 11.0920 11.3519 11.3519 12.9934 12.9934 k = 0.3900 0.2252 0.3114 ( 2524 PWs) bands (ev): -54.6102 -54.6102 -28.9127 -28.9127 -21.2495 -21.2495 -21.1465 -21.1465 -4.5618 -4.5618 -4.1254 -4.1254 2.7350 2.7350 3.6927 3.6927 4.7938 4.7938 5.1943 5.1943 6.1749 6.1749 6.4181 6.4181 8.4981 8.4981 11.1186 11.1186 11.3778 11.3778 13.0097 13.0097 k = 0.4000 0.2309 0.3114 ( 2520 PWs) bands (ev): -54.6101 -54.6101 -28.9133 -28.9133 -21.2524 -21.2524 -21.1468 -21.1468 -4.5565 -4.5565 -4.0987 -4.0987 2.6811 2.6811 3.7047 3.7047 4.7859 4.7859 5.1762 5.1762 6.1780 6.1780 6.4281 6.4281 8.4811 8.4811 11.1439 11.1439 11.4037 11.4037 13.0250 13.0250 k = 0.4100 0.2367 0.3114 ( 2516 PWs) bands (ev): -54.6100 -54.6100 -28.9138 -28.9138 -21.2551 -21.2551 -21.1469 -21.1469 -4.5521 -4.5521 -4.0734 -4.0734 2.6311 2.6311 3.7182 3.7182 4.7784 4.7784 5.1552 5.1552 6.1819 6.1819 6.4397 6.4397 8.4653 8.4653 11.1676 11.1676 11.4292 11.4292 13.0390 13.0390 k = 0.4200 0.2425 0.3114 ( 2514 PWs) bands (ev): -54.6099 -54.6099 -28.9144 -28.9144 -21.2575 -21.2575 -21.1471 -21.1471 -4.5486 -4.5486 -4.0498 -4.0498 2.5853 2.5853 3.7326 3.7326 4.7713 4.7713 5.1323 5.1323 6.1863 6.1863 6.4524 6.4524 8.4509 8.4509 11.1898 11.1898 11.4541 11.4541 13.0509 13.0509 k = 0.4300 0.2483 0.3114 ( 2514 PWs) bands (ev): -54.6098 -54.6098 -28.9148 -28.9148 -21.2597 -21.2597 -21.1472 -21.1472 -4.5457 -4.5457 -4.0283 -4.0283 2.5442 2.5442 3.7473 3.7473 4.7648 4.7648 5.1086 5.1086 6.1909 6.1909 6.4656 6.4656 8.4379 8.4379 11.2102 11.2102 11.4779 11.4779 13.0581 13.0581 k = 0.4400 0.2540 0.3114 ( 2514 PWs) bands (ev): -54.6097 -54.6097 -28.9153 -28.9153 -21.2616 -21.2616 -21.1473 -21.1473 -4.5433 -4.5433 -4.0092 -4.0092 2.5080 2.5080 3.7619 3.7619 4.7591 4.7591 5.0851 5.0851 6.1955 6.1955 6.4786 6.4786 8.4263 8.4263 11.2286 11.2286 11.5003 11.5003 13.0514 13.0514 k = 0.4500 0.2598 0.3114 ( 2520 PWs) bands (ev): -54.6097 -54.6097 -28.9157 -28.9157 -21.2633 -21.2633 -21.1474 -21.1474 -4.5414 -4.5414 -3.9926 -3.9926 2.4769 2.4769 3.7757 3.7757 4.7540 4.7540 5.0629 5.0629 6.1996 6.1996 6.4908 6.4908 8.4163 8.4163 11.2448 11.2448 11.5208 11.5208 13.0214 13.0214 k = 0.4600 0.2656 0.3114 ( 2518 PWs) bands (ev): -54.6096 -54.6096 -28.9160 -28.9160 -21.2646 -21.2646 -21.1475 -21.1475 -4.5400 -4.5400 -3.9788 -3.9788 2.4512 2.4512 3.7880 3.7880 4.7498 4.7498 5.0432 5.0432 6.2033 6.2033 6.5017 6.5017 8.4079 8.4079 11.2584 11.2584 11.5387 11.5387 12.9851 12.9851 k = 0.4700 0.2714 0.3114 ( 2522 PWs) bands (ev): -54.6096 -54.6096 -28.9162 -28.9162 -21.2657 -21.2657 -21.1476 -21.1476 -4.5389 -4.5389 -3.9679 -3.9679 2.4310 2.4310 3.7984 3.7984 4.7465 4.7465 5.0267 5.0267 6.2063 6.2063 6.5107 6.5107 8.4013 8.4013 11.2693 11.2693 11.5536 11.5536 12.9534 12.9534 k = 0.4800 0.2771 0.3114 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9164 -28.9164 -21.2665 -21.2665 -21.1476 -21.1476 -4.5381 -4.5381 -3.9600 -3.9600 2.4165 2.4165 3.8062 3.8062 4.7441 4.7441 5.0143 5.0143 6.2085 6.2085 6.5174 6.5174 8.3965 8.3965 11.2773 11.2773 11.5647 11.5647 12.9293 12.9293 k = 0.4900 0.2829 0.3114 ( 2530 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2670 -21.2670 -21.1476 -21.1476 -4.5377 -4.5377 -3.9552 -3.9552 2.4078 2.4078 3.8111 3.8111 4.7426 4.7426 5.0065 5.0065 6.2098 6.2098 6.5216 6.5216 8.3935 8.3935 11.2821 11.2821 11.5717 11.5717 12.9143 12.9143 k = 0.5000 0.2887 0.3114 ( 2536 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2673 -21.2673 -21.1477 -21.1477 -4.5375 -4.5375 -3.9536 -3.9536 2.4048 2.4048 3.8127 3.8127 4.7421 4.7421 5.0039 5.0039 6.2103 6.2103 6.5230 6.5230 8.3926 8.3926 11.2838 11.2838 11.5740 11.5740 12.9092 12.9092 k = 0.5000 0.2887 0.3114 ( 2536 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2673 -21.2673 -21.1477 -21.1477 -4.5375 -4.5375 -3.9536 -3.9536 2.4048 2.4048 3.8127 3.8127 4.7421 4.7421 5.0039 5.0039 6.2103 6.2103 6.5230 6.5230 8.3926 8.3926 11.2838 11.2838 11.5740 11.5740 12.9092 12.9092 k = 0.4943 0.2986 0.3114 ( 2536 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2672 -21.2672 -21.1478 -21.1478 -4.5368 -4.5368 -3.9539 -3.9539 2.4065 2.4065 3.8122 3.8122 4.7425 4.7425 5.0040 5.0040 6.2047 6.2047 6.5201 6.5201 8.3982 8.3982 11.2821 11.2821 11.5724 11.5724 12.9138 12.9138 k = 0.4885 0.3086 0.3114 ( 2528 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2670 -21.2670 -21.1481 -21.1481 -4.5348 -4.5348 -3.9548 -3.9548 2.4117 2.4117 3.8108 3.8108 4.7437 4.7437 5.0041 5.0041 6.1881 6.1881 6.5117 6.5117 8.4149 8.4149 11.2772 11.2772 11.5675 11.5675 12.9264 12.9264 k = 0.4828 0.3185 0.3114 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2667 -21.2667 -21.1486 -21.1486 -4.5313 -4.5313 -3.9563 -3.9563 2.4202 2.4202 3.8084 3.8084 4.7457 4.7457 5.0041 5.0041 6.1607 6.1607 6.4984 6.4984 8.4420 8.4420 11.2693 11.2693 11.5594 11.5594 12.9429 12.9429 k = 0.4770 0.3285 0.3114 ( 2514 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2663 -21.2663 -21.1492 -21.1492 -4.5266 -4.5266 -3.9584 -3.9584 2.4321 2.4321 3.8050 3.8050 4.7485 4.7485 5.0040 5.0040 6.1229 6.1229 6.4811 6.4811 8.4784 8.4784 11.2586 11.2586 11.5483 11.5483 12.9546 12.9546 k = 0.4713 0.3384 0.3114 ( 2510 PWs) bands (ev): -54.6094 -54.6094 -28.9167 -28.9167 -21.2658 -21.2658 -21.1501 -21.1501 -4.5205 -4.5205 -3.9611 -3.9611 2.4474 2.4474 3.8008 3.8008 4.7522 4.7522 5.0034 5.0034 6.0757 6.0757 6.4604 6.4604 8.5229 8.5229 11.2454 11.2454 11.5342 11.5342 12.9526 12.9526 k = 0.4655 0.3484 0.3114 ( 2518 PWs) bands (ev): -54.6094 -54.6094 -28.9169 -28.9169 -21.2653 -21.2653 -21.1514 -21.1514 -4.5131 -4.5131 -3.9644 -3.9644 2.4659 2.4659 3.7957 3.7957 4.7567 4.7567 5.0019 5.0019 6.0205 6.0205 6.4368 6.4368 8.5744 8.5744 11.2302 11.2302 11.5172 11.5172 12.9369 12.9369 k = 0.4598 0.3584 0.3114 ( 2522 PWs) bands (ev): -54.6094 -54.6094 -28.9170 -28.9170 -21.2647 -21.2647 -21.1527 -21.1527 -4.5045 -4.5045 -3.9683 -3.9683 2.4878 2.4878 3.7898 3.7898 4.7621 4.7621 4.9992 4.9992 5.9589 5.9589 6.4107 6.4107 8.6315 8.6315 11.2132 11.2132 11.4973 11.4973 12.9133 12.9133 k = 0.4540 0.3683 0.3114 ( 2526 PWs) bands (ev): -54.6094 -54.6094 -28.9172 -28.9172 -21.2641 -21.2641 -21.1542 -21.1542 -4.4947 -4.4947 -3.9727 -3.9727 2.5130 2.5130 3.7832 3.7832 4.7683 4.7683 4.9945 4.9945 5.8931 5.8931 6.3821 6.3821 8.6932 8.6932 11.1944 11.1944 11.4747 11.4747 12.8867 12.8867 k = 0.4483 0.3783 0.3114 ( 2530 PWs) bands (ev): -54.6094 -54.6094 -28.9174 -28.9174 -21.2633 -21.2633 -21.1559 -21.1559 -4.4838 -4.4838 -3.9776 -3.9776 2.5413 2.5413 3.7760 3.7760 4.7753 4.7753 4.9869 4.9869 5.8251 5.8251 6.3510 6.3510 8.7587 8.7587 11.1740 11.1740 11.4494 11.4494 12.8601 12.8601 k = 0.4425 0.3882 0.3114 ( 2530 PWs) bands (ev): -54.6093 -54.6093 -28.9176 -28.9176 -21.2625 -21.2625 -21.1577 -21.1577 -4.4718 -4.4718 -3.9831 -3.9831 2.5728 2.5728 3.7683 3.7683 4.7829 4.7829 4.9756 4.9756 5.7575 5.7575 6.3174 6.3174 8.8272 8.8272 11.1519 11.1519 11.4217 11.4217 12.8358 12.8358 k = 0.4368 0.3982 0.3114 ( 2530 PWs) bands (ev): -54.6093 -54.6093 -28.9178 -28.9178 -21.2616 -21.2616 -21.1597 -21.1597 -4.4588 -4.4588 -3.9891 -3.9891 2.6074 2.6074 3.7601 3.7601 4.7905 4.7905 4.9593 4.9593 5.6927 5.6927 6.2815 6.2815 8.8982 8.8982 11.1276 11.1276 11.3917 11.3917 12.8154 12.8154 k = 0.4310 0.4081 0.3114 ( 2534 PWs) bands (ev): -54.6093 -54.6093 -28.9180 -28.9180 -21.2606 -21.2606 -21.1618 -21.1618 -4.4449 -4.4449 -3.9955 -3.9955 2.6450 2.6450 3.7515 3.7515 4.7970 4.7970 4.9376 4.9376 5.6335 5.6335 6.2431 6.2431 8.9710 8.9710 11.1011 11.1011 11.3596 11.3596 12.8002 12.8002 k = 0.4253 0.4181 0.3114 ( 2538 PWs) bands (ev): -54.6092 -54.6092 -28.9183 -28.9183 -21.2596 -21.2596 -21.1639 -21.1639 -4.4302 -4.4302 -4.0024 -4.0024 2.6855 2.6855 3.7427 3.7427 4.7991 4.7991 4.9124 4.9124 5.5821 5.5821 6.2025 6.2025 9.0455 9.0455 11.0719 11.0719 11.3257 11.3257 12.7912 12.7912 k = 0.4195 0.4280 0.3114 ( 2534 PWs) bands (ev): -54.6092 -54.6092 -28.9184 -28.9184 -21.2586 -21.2586 -21.1661 -21.1661 -4.4147 -4.4147 -4.0098 -4.0098 2.7289 2.7289 3.7338 3.7338 4.7879 4.7879 4.8914 4.8914 5.5402 5.5402 6.1598 6.1598 9.1213 9.1213 11.0398 11.0398 11.2904 11.2904 12.7894 12.7894 k = 0.4138 0.4380 0.3114 ( 2530 PWs) bands (ev): -54.6091 -54.6091 -28.9186 -28.9186 -21.2575 -21.2575 -21.1683 -21.1683 -4.3987 -4.3987 -4.0175 -4.0175 2.7750 2.7750 3.7248 3.7248 4.7529 4.7529 4.8853 4.8853 5.5083 5.5083 6.1152 6.1152 9.1982 9.1982 11.0046 11.0046 11.2537 11.2537 12.7954 12.7954 k = 0.4080 0.4479 0.3114 ( 2534 PWs) bands (ev): -54.6091 -54.6091 -28.9189 -28.9189 -21.2564 -21.2564 -21.1706 -21.1706 -4.3821 -4.3821 -4.0256 -4.0256 2.8237 2.8237 3.7159 3.7159 4.6972 4.6972 4.8917 4.8917 5.4860 5.4860 6.0689 6.0689 9.2760 9.2760 10.9664 10.9664 11.2159 11.2159 12.8095 12.8095 k = 0.4023 0.4579 0.3114 ( 2538 PWs) bands (ev): -54.6091 -54.6091 -28.9191 -28.9191 -21.2553 -21.2553 -21.1729 -21.1729 -4.3652 -4.3652 -4.0341 -4.0341 2.8750 2.8750 3.7071 3.7071 4.6289 4.6289 4.9044 4.9044 5.4720 5.4720 6.0213 6.0213 9.3546 9.3546 10.9253 10.9253 11.1772 11.1772 12.8319 12.8319 k = 0.3966 0.4679 0.3114 ( 2538 PWs) bands (ev): -54.6090 -54.6090 -28.9193 -28.9193 -21.2543 -21.2543 -21.1751 -21.1751 -4.3480 -4.3480 -4.0428 -4.0428 2.9287 2.9287 3.6986 3.6986 4.5527 4.5527 4.9202 4.9202 5.4647 5.4647 5.9727 5.9727 9.4337 9.4337 10.8818 10.8818 11.1376 11.1376 12.8625 12.8625 k = 0.3908 0.4778 0.3114 ( 2530 PWs) bands (ev): -54.6090 -54.6090 -28.9195 -28.9195 -21.2531 -21.2531 -21.1772 -21.1772 -4.3308 -4.3308 -4.0517 -4.0517 2.9846 2.9846 3.6904 3.6904 4.4717 4.4717 4.9380 4.9380 5.4628 5.4628 5.9235 5.9235 9.5133 9.5133 10.8363 10.8363 11.0973 11.0973 12.9012 12.9012 k = 0.3851 0.4878 0.3114 ( 2530 PWs) bands (ev): -54.6089 -54.6089 -28.9197 -28.9197 -21.2521 -21.2521 -21.1793 -21.1793 -4.3136 -4.3136 -4.0608 -4.0608 3.0426 3.0426 3.6826 3.6826 4.3879 4.3879 4.9571 4.9571 5.4649 5.4649 5.8741 5.8741 9.5929 9.5929 10.7895 10.7895 11.0564 11.0564 12.9475 12.9475 k = 0.3793 0.4977 0.3114 ( 2534 PWs) bands (ev): -54.6089 -54.6089 -28.9199 -28.9199 -21.2512 -21.2512 -21.1813 -21.1813 -4.2967 -4.2967 -4.0700 -4.0700 3.1024 3.1024 3.6752 3.6752 4.3028 4.3028 4.9771 4.9771 5.4701 5.4701 5.8251 5.8251 9.6724 9.6724 10.7422 10.7422 11.0151 11.0151 13.0009 13.0009 k = 0.3736 0.5077 0.3114 ( 2540 PWs) bands (ev): -54.6089 -54.6089 -28.9201 -28.9201 -21.2503 -21.2503 -21.1832 -21.1832 -4.2802 -4.2802 -4.0792 -4.0792 3.1639 3.1639 3.6684 3.6684 4.2177 4.2177 4.9976 4.9976 5.4774 5.4774 5.7770 5.7770 9.7510 9.7510 10.6952 10.6952 10.9736 10.9736 13.0608 13.0608 k = 0.3678 0.5176 0.3114 ( 2546 PWs) bands (ev): -54.6088 -54.6088 -28.9203 -28.9203 -21.2496 -21.2496 -21.1849 -21.1849 -4.2645 -4.2645 -4.0882 -4.0882 3.2267 3.2267 3.6622 3.6622 4.1335 4.1335 5.0181 5.0181 5.4861 5.4861 5.7306 5.7306 9.8280 9.8280 10.6496 10.6496 10.9323 10.9323 13.1265 13.1265 k = 0.3621 0.5276 0.3114 ( 2552 PWs) bands (ev): -54.6088 -54.6088 -28.9206 -28.9206 -21.2490 -21.2490 -21.1863 -21.1863 -4.2498 -4.2498 -4.0969 -4.0969 3.2905 3.2905 3.6567 3.6567 4.0511 4.0511 5.0381 5.0381 5.4959 5.4959 5.6866 5.6866 9.9020 9.9020 10.6069 10.6069 10.8916 10.8916 13.1972 13.1972 k = 0.3563 0.5375 0.3114 ( 2556 PWs) bands (ev): -54.6088 -54.6088 -28.9207 -28.9207 -21.2485 -21.2485 -21.1875 -21.1875 -4.2365 -4.2365 -4.1050 -4.1050 3.3543 3.3543 3.6522 3.6522 3.9716 3.9716 5.0568 5.0568 5.5061 5.5061 5.6460 5.6460 9.9708 9.9708 10.5691 10.5691 10.8522 10.8522 13.2720 13.2720 k = 0.3506 0.5475 0.3114 ( 2556 PWs) bands (ev): -54.6088 -54.6088 -28.9208 -28.9208 -21.2481 -21.2481 -21.1885 -21.1885 -4.2251 -4.2251 -4.1122 -4.1122 3.4168 3.4168 3.6494 3.6494 3.8959 3.8959 5.0733 5.0733 5.5164 5.5164 5.6102 5.6102 10.0312 10.0312 10.5389 10.5389 10.8151 10.8151 13.3501 13.3501 k = 0.3448 0.5574 0.3114 ( 2548 PWs) bands (ev): -54.6088 -54.6088 -28.9208 -28.9208 -21.2477 -21.2477 -21.1891 -21.1891 -4.2163 -4.2163 -4.1178 -4.1178 3.4746 3.4746 3.6502 3.6502 3.8259 3.8259 5.0864 5.0864 5.5265 5.5265 5.5806 5.5806 10.0783 10.0783 10.5195 10.5195 10.7823 10.7823 13.4304 13.4304 k = 0.3391 0.5674 0.3114 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1895 -21.1895 -4.2107 -4.2107 -4.1214 -4.1214 3.5189 3.5189 3.6592 3.6592 3.7656 3.7656 5.0950 5.0950 5.5358 5.5358 5.5589 5.5589 10.1072 10.1072 10.5122 10.5122 10.7574 10.7574 13.5116 13.5116 k = 0.3333 0.5774 0.3114 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1896 -21.1896 -4.2088 -4.2088 -4.1225 -4.1225 3.5356 3.5356 3.6722 3.6722 3.7335 3.7335 5.0980 5.0980 5.5418 5.5418 5.5486 5.5486 10.1164 10.1164 10.5122 10.5122 10.7472 10.7472 13.5818 13.5818 k = 0.3333 0.5774 0.3114 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1896 -21.1896 -4.2088 -4.2088 -4.1225 -4.1225 3.5356 3.5356 3.6722 3.6722 3.7335 3.7335 5.0980 5.0980 5.5418 5.5418 5.5486 5.5486 10.1164 10.1164 10.5122 10.5122 10.7472 10.7472 13.5818 13.5818 k = 0.3276 0.5674 0.3114 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1895 -21.1895 -4.2105 -4.2105 -4.1216 -4.1216 3.5209 3.5209 3.6568 3.6568 3.7660 3.7660 5.0950 5.0950 5.5406 5.5406 5.5541 5.5541 10.1090 10.1090 10.5082 10.5082 10.7596 10.7596 13.5118 13.5118 k = 0.3218 0.5574 0.3114 ( 2552 PWs) bands (ev): -54.6088 -54.6088 -28.9208 -28.9208 -21.2477 -21.2477 -21.1891 -21.1891 -4.2151 -4.2151 -4.1193 -4.1193 3.4853 3.4853 3.6398 3.6398 3.8254 3.8254 5.0866 5.0866 5.5460 5.5460 5.5611 5.5611 10.0908 10.0908 10.4927 10.4927 10.7964 10.7964 13.4308 13.4308 k = 0.3161 0.5475 0.3114 ( 2556 PWs) bands (ev): -54.6088 -54.6088 -28.9208 -28.9208 -21.2479 -21.2479 -21.1886 -21.1886 -4.2217 -4.2217 -4.1166 -4.1166 3.4414 3.4414 3.6290 3.6290 3.8916 3.8916 5.0739 5.0739 5.5567 5.5567 5.5698 5.5698 10.0668 10.0668 10.4673 10.4673 10.8507 10.8507 13.3502 13.3502 k = 0.3103 0.5375 0.3114 ( 2552 PWs) bands (ev): -54.6088 -54.6088 -28.9206 -28.9206 -21.2480 -21.2480 -21.1878 -21.1878 -4.2296 -4.2296 -4.1145 -4.1145 3.3963 3.3963 3.6211 3.6211 3.9603 3.9603 5.0588 5.0588 5.5640 5.5640 5.5872 5.5872 10.0402 10.0402 10.4361 10.4361 10.9148 10.9148 13.2708 13.2708 k = 0.3046 0.5276 0.3114 ( 2544 PWs) bands (ev): -54.6088 -54.6088 -28.9204 -28.9204 -21.2480 -21.2480 -21.1868 -21.1868 -4.2382 -4.2382 -4.1133 -4.1133 3.3533 3.3533 3.6144 3.6144 4.0299 4.0299 5.0428 5.0428 5.5666 5.5666 5.6131 5.6131 10.0130 10.0130 10.4019 10.4019 10.9833 10.9833 13.1935 13.1935 k = 0.2989 0.5176 0.3114 ( 2536 PWs) bands (ev): -54.6089 -54.6089 -28.9201 -28.9201 -21.2480 -21.2480 -21.1856 -21.1856 -4.2474 -4.2474 -4.1136 -4.1136 3.3140 3.3140 3.6080 3.6080 4.0996 4.0996 5.0273 5.0273 5.5665 5.5665 5.6441 5.6441 9.9866 9.9866 10.3663 10.3663 11.0526 11.0526 13.1192 13.1192 k = 0.2931 0.5077 0.3114 ( 2534 PWs) bands (ev): -54.6089 -54.6089 -28.9198 -28.9198 -21.2479 -21.2479 -21.1844 -21.1844 -4.2569 -4.2569 -4.1156 -4.1156 3.2791 3.2791 3.6014 3.6014 4.1687 4.1687 5.0135 5.0135 5.5642 5.5642 5.6788 5.6788 9.9615 9.9615 10.3300 10.3300 11.1203 11.1203 13.0488 13.0488 k = 0.2874 0.4977 0.3114 ( 2528 PWs) bands (ev): -54.6089 -54.6089 -28.9195 -28.9195 -21.2477 -21.2477 -21.1831 -21.1831 -4.2665 -4.2665 -4.1196 -4.1196 3.2490 3.2490 3.5946 3.5946 4.2370 4.2370 5.0022 5.0022 5.5597 5.5597 5.7162 5.7162 9.9383 9.9383 10.2938 10.2938 11.1844 11.1844 12.9832 12.9832 k = 0.2816 0.4878 0.3114 ( 2524 PWs) bands (ev): -54.6090 -54.6090 -28.9191 -28.9191 -21.2473 -21.2473 -21.1817 -21.1817 -4.2763 -4.2763 -4.1256 -4.1256 3.2241 3.2241 3.5872 3.5872 4.3039 4.3039 4.9941 4.9941 5.5531 5.5531 5.7557 5.7557 9.9172 9.9172 10.2578 10.2578 11.2432 11.2432 12.9232 12.9232 k = 0.2759 0.4778 0.3114 ( 2528 PWs) bands (ev): -54.6091 -54.6091 -28.9188 -28.9188 -21.2469 -21.2469 -21.1803 -21.1803 -4.2860 -4.2860 -4.1337 -4.1337 3.2044 3.2044 3.5793 3.5793 4.3691 4.3691 4.9895 4.9895 5.5445 5.5445 5.7969 5.7969 9.8981 9.8981 10.2223 10.2223 11.2954 11.2954 12.8696 12.8696 k = 0.2701 0.4679 0.3114 ( 2528 PWs) bands (ev): -54.6092 -54.6092 -28.9183 -28.9183 -21.2464 -21.2464 -21.1787 -21.1787 -4.2957 -4.2957 -4.1440 -4.1440 3.1901 3.1901 3.5709 3.5709 4.4324 4.4324 4.9889 4.9889 5.5339 5.5339 5.8393 5.8393 9.8811 9.8811 10.1876 10.1876 11.3397 11.3397 12.8230 12.8230 k = 0.2644 0.4579 0.3114 ( 2532 PWs) bands (ev): -54.6093 -54.6093 -28.9179 -28.9179 -21.2456 -21.2456 -21.1772 -21.1772 -4.3054 -4.3054 -4.1565 -4.1565 3.1813 3.1813 3.5621 3.5621 4.4932 4.4932 4.9924 4.9924 5.5215 5.5215 5.8826 5.8826 9.8660 9.8660 10.1537 10.1537 11.3755 11.3755 12.7835 12.7835 k = 0.2586 0.4479 0.3114 ( 2528 PWs) bands (ev): -54.6094 -54.6094 -28.9173 -28.9173 -21.2445 -21.2445 -21.1756 -21.1756 -4.3150 -4.3150 -4.1712 -4.1712 3.1780 3.1780 3.5529 3.5529 4.5514 4.5514 5.0000 5.0000 5.5074 5.5074 5.9265 5.9265 9.8525 9.8525 10.1208 10.1208 11.4024 11.4024 12.7507 12.7507 k = 0.2529 0.4380 0.3114 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2433 -21.2433 -21.1740 -21.1740 -4.3247 -4.3247 -4.1880 -4.1880 3.1801 3.1801 3.5436 3.5436 4.6066 4.6066 5.0117 5.0117 5.4921 5.4921 5.9707 5.9707 9.8404 9.8404 10.0892 10.0892 11.4208 11.4208 12.7240 12.7240 k = 0.2471 0.4280 0.3114 ( 2532 PWs) bands (ev): -54.6096 -54.6096 -28.9162 -28.9162 -21.2420 -21.2420 -21.1724 -21.1724 -4.3344 -4.3344 -4.2067 -4.2067 3.1876 3.1876 3.5343 3.5343 4.6584 4.6584 5.0272 5.0272 5.4758 5.4758 6.0149 6.0149 9.8292 9.8292 10.0589 10.0589 11.4317 11.4317 12.7019 12.7019 k = 0.2414 0.4181 0.3114 ( 2522 PWs) bands (ev): -54.6097 -54.6097 -28.9155 -28.9155 -21.2404 -21.2404 -21.1707 -21.1707 -4.3445 -4.3445 -4.2272 -4.2272 3.2004 3.2004 3.5252 3.5252 4.7067 4.7067 5.0463 5.0463 5.4590 5.4590 6.0589 6.0589 9.8187 9.8187 10.0301 10.0301 11.4362 11.4362 12.6831 12.6831 k = 0.2356 0.4081 0.3114 ( 2522 PWs) bands (ev): -54.6098 -54.6098 -28.9148 -28.9148 -21.2386 -21.2386 -21.1691 -21.1691 -4.3550 -4.3550 -4.2491 -4.2491 3.2183 3.2183 3.5165 3.5165 4.7510 4.7510 5.0685 5.0685 5.4423 5.4423 6.1023 6.1023 9.8083 9.8083 10.0030 10.0030 11.4360 11.4360 12.6659 12.6659 k = 0.2299 0.3982 0.3114 ( 2520 PWs) bands (ev): -54.6100 -54.6100 -28.9140 -28.9140 -21.2366 -21.2366 -21.1674 -21.1674 -4.3665 -4.3665 -4.2718 -4.2718 3.2412 3.2412 3.5084 3.5084 4.7910 4.7910 5.0934 5.0934 5.4266 5.4266 6.1449 6.1449 9.7978 9.7978 9.9777 9.9777 11.4326 11.4326 12.6488 12.6488 k = 0.2241 0.3882 0.3114 ( 2520 PWs) bands (ev): -54.6101 -54.6101 -28.9133 -28.9133 -21.2344 -21.2344 -21.1658 -21.1658 -4.3797 -4.3797 -4.2945 -4.2945 3.2687 3.2687 3.5013 3.5013 4.8262 4.8262 5.1203 5.1203 5.4127 5.4127 6.1865 6.1865 9.7869 9.7869 9.9543 9.9543 11.4275 11.4275 12.6309 12.6309 k = 0.2184 0.3783 0.3114 ( 2520 PWs) bands (ev): -54.6103 -54.6103 -28.9124 -28.9124 -21.2320 -21.2320 -21.1641 -21.1641 -4.3958 -4.3958 -4.3158 -4.3158 3.3008 3.3008 3.4953 3.4953 4.8560 4.8560 5.1485 5.1485 5.4020 5.4020 6.2267 6.2267 9.7754 9.7754 9.9329 9.9329 11.4220 11.4220 12.6115 12.6115 k = 0.2126 0.3683 0.3114 ( 2526 PWs) bands (ev): -54.6104 -54.6104 -28.9117 -28.9117 -21.2295 -21.2295 -21.1625 -21.1625 -4.4161 -4.4161 -4.3345 -4.3345 3.3369 3.3369 3.4907 3.4907 4.8796 4.8796 5.1774 5.1774 5.3959 5.3959 6.2652 6.2652 9.7631 9.7631 9.9133 9.9133 11.4170 11.4170 12.5904 12.5904 k = 0.2069 0.3584 0.3114 ( 2522 PWs) bands (ev): -54.6106 -54.6106 -28.9107 -28.9107 -21.2268 -21.2268 -21.1608 -21.1608 -4.4411 -4.4411 -4.3497 -4.3497 3.3767 3.3767 3.4879 3.4879 4.8964 4.8964 5.2060 5.2060 5.3962 5.3962 6.3017 6.3017 9.7504 9.7504 9.8954 9.8954 11.4130 11.4130 12.5678 12.5678 k = 0.2011 0.3484 0.3114 ( 2526 PWs) bands (ev): -54.6108 -54.6108 -28.9099 -28.9099 -21.2241 -21.2241 -21.1591 -21.1591 -4.4703 -4.4703 -4.3619 -4.3619 3.4191 3.4191 3.4877 3.4877 4.9060 4.9060 5.2334 5.2334 5.4044 5.4044 6.3360 6.3360 9.7373 9.7373 9.8790 9.8790 11.4103 11.4103 12.5440 12.5440 k = 0.1954 0.3384 0.3114 ( 2532 PWs) bands (ev): -54.6109 -54.6109 -28.9090 -28.9090 -21.2212 -21.2212 -21.1574 -21.1574 -4.5027 -4.5027 -4.3719 -4.3719 3.4596 3.4596 3.4942 3.4942 4.9083 4.9083 5.2583 5.2583 5.4217 5.4217 6.3676 6.3676 9.7241 9.7241 9.8638 9.8638 11.4088 11.4088 12.5200 12.5200 k = 0.1897 0.3285 0.3114 ( 2536 PWs) bands (ev): -54.6111 -54.6111 -28.9080 -28.9080 -21.2182 -21.2182 -21.1556 -21.1556 -4.5375 -4.5375 -4.3804 -4.3804 3.4798 3.4798 3.5257 3.5257 4.9043 4.9043 5.2803 5.2803 5.4484 5.4484 6.3964 6.3964 9.7111 9.7111 9.8496 9.8496 11.4079 11.4079 12.4964 12.4964 k = 0.1839 0.3185 0.3114 ( 2540 PWs) bands (ev): -54.6113 -54.6113 -28.9071 -28.9071 -21.2152 -21.2152 -21.1538 -21.1538 -4.5740 -4.5740 -4.3879 -4.3879 3.4873 3.4873 3.5739 3.5739 4.8950 4.8950 5.2996 5.2996 5.4834 5.4834 6.4219 6.4219 9.6985 9.6985 9.8361 9.8361 11.4071 11.4071 12.4744 12.4744 k = 0.1782 0.3086 0.3114 ( 2544 PWs) bands (ev): -54.6115 -54.6115 -28.9061 -28.9061 -21.2121 -21.2121 -21.1519 -21.1519 -4.6118 -4.6118 -4.3946 -4.3946 3.4949 3.4949 3.6255 3.6255 4.8819 4.8819 5.3171 5.3171 5.5252 5.5252 6.4440 6.4440 9.6866 9.6866 9.8233 9.8233 11.4055 11.4055 12.4551 12.4551 k = 0.1724 0.2986 0.3114 ( 2540 PWs) bands (ev): -54.6117 -54.6117 -28.9050 -28.9050 -21.2089 -21.2089 -21.1499 -21.1499 -4.6505 -4.6505 -4.4007 -4.4007 3.5044 3.5044 3.6781 3.6781 4.8663 4.8663 5.3335 5.3335 5.5722 5.5722 6.4624 6.4624 9.6753 9.6753 9.8109 9.8109 11.4019 11.4019 12.4393 12.4393 k = 0.1667 0.2887 0.3114 ( 2540 PWs) bands (ev): -54.6119 -54.6119 -28.9040 -28.9040 -21.2058 -21.2058 -21.1478 -21.1478 -4.6899 -4.6899 -4.4064 -4.4064 3.5161 3.5161 3.7304 3.7304 4.8496 4.8496 5.3496 5.3496 5.6233 5.6233 6.4768 6.4768 9.6647 9.6647 9.7990 9.7990 11.3955 11.3955 12.4278 12.4278 k = 0.1609 0.2787 0.3114 ( 2540 PWs) bands (ev): -54.6121 -54.6121 -28.9029 -28.9029 -21.2028 -21.2028 -21.1456 -21.1456 -4.7298 -4.7298 -4.4116 -4.4116 3.5303 3.5303 3.7812 3.7812 4.8330 4.8330 5.3660 5.3660 5.6776 5.6776 6.4870 6.4870 9.6547 9.6547 9.7873 9.7873 11.3852 11.3852 12.4206 12.4206 k = 0.1552 0.2688 0.3114 ( 2544 PWs) bands (ev): -54.6123 -54.6123 -28.9019 -28.9019 -21.1999 -21.1999 -21.1432 -21.1432 -4.7700 -4.7700 -4.4165 -4.4165 3.5471 3.5471 3.8292 3.8292 4.8176 4.8176 5.3835 5.3835 5.7344 5.7344 6.4929 6.4929 9.6453 9.6453 9.7758 9.7758 11.3702 11.3702 12.4154 12.4154 k = 0.1494 0.2588 0.3114 ( 2540 PWs) bands (ev): -54.6125 -54.6125 -28.9008 -28.9008 -21.1970 -21.1970 -21.1407 -21.1407 -4.8102 -4.8102 -4.4211 -4.4211 3.5666 3.5666 3.8733 3.8733 4.8041 4.8041 5.4030 5.4030 5.7932 5.7932 6.4944 6.4944 9.6361 9.6361 9.7642 9.7642 11.3500 11.3500 12.4011 12.4011 k = 0.1437 0.2489 0.3114 ( 2544 PWs) bands (ev): -54.6127 -54.6127 -28.8998 -28.8998 -21.1943 -21.1943 -21.1381 -21.1381 -4.8503 -4.8503 -4.4255 -4.4255 3.5887 3.5887 3.9121 3.9121 4.7933 4.7933 5.4254 5.4254 5.8536 5.8536 6.4914 6.4914 9.6272 9.6272 9.7526 9.7526 11.3244 11.3244 12.3661 12.3661 k = 0.1379 0.2389 0.3114 ( 2548 PWs) bands (ev): -54.6129 -54.6129 -28.8987 -28.8987 -21.1918 -21.1918 -21.1353 -21.1353 -4.8901 -4.8901 -4.4296 -4.4296 3.6136 3.6136 3.9446 3.9446 4.7854 4.7854 5.4519 5.4519 5.9150 5.9150 6.4841 6.4841 9.6180 9.6180 9.7407 9.7407 11.2933 11.2933 12.3256 12.3256 k = 0.1322 0.2289 0.3114 ( 2544 PWs) bands (ev): -54.6131 -54.6131 -28.8976 -28.8976 -21.1894 -21.1894 -21.1324 -21.1324 -4.9295 -4.9295 -4.4334 -4.4334 3.6413 3.6413 3.9700 3.9700 4.7804 4.7804 5.4834 5.4834 5.9771 5.9771 6.4726 6.4726 9.6086 9.6086 9.7283 9.7283 11.2571 11.2571 12.2893 12.2893 k = 0.1264 0.2190 0.3114 ( 2540 PWs) bands (ev): -54.6133 -54.6133 -28.8965 -28.8965 -21.1872 -21.1872 -21.1292 -21.1292 -4.9683 -4.9683 -4.4370 -4.4370 3.6717 3.6717 3.9879 3.9879 4.7778 4.7778 5.5210 5.5210 6.0391 6.0391 6.4573 6.4573 9.5984 9.5984 9.7154 9.7154 11.2160 11.2160 12.2601 12.2601 k = 0.1207 0.2090 0.3114 ( 2540 PWs) bands (ev): -54.6135 -54.6135 -28.8955 -28.8955 -21.1852 -21.1852 -21.1260 -21.1260 -5.0063 -5.0063 -4.4405 -4.4405 3.7049 3.7049 3.9986 3.9986 4.7770 4.7770 5.5654 5.5654 6.1000 6.1000 6.4390 6.4390 9.5874 9.5874 9.7018 9.7018 11.1704 11.1704 12.2391 12.2391 k = 0.1149 0.1991 0.3114 ( 2544 PWs) bands (ev): -54.6137 -54.6137 -28.8945 -28.8945 -21.1835 -21.1835 -21.1226 -21.1226 -5.0435 -5.0435 -4.4437 -4.4437 3.7408 3.7408 4.0026 4.0026 4.7769 4.7769 5.6171 5.6171 6.1578 6.1578 6.4196 6.4196 9.5753 9.5753 9.6876 9.6876 11.1207 11.1207 12.2269 12.2269 k = 0.1092 0.1891 0.3114 ( 2540 PWs) bands (ev): -54.6139 -54.6139 -28.8935 -28.8935 -21.1818 -21.1818 -21.1192 -21.1192 -5.0797 -5.0797 -4.4468 -4.4468 3.7794 3.7794 4.0008 4.0008 4.7768 4.7768 5.6761 5.6761 6.2078 6.2078 6.4039 6.4039 9.5617 9.5617 9.6728 9.6728 11.0674 11.0674 12.2236 12.2236 k = 0.1034 0.1792 0.3114 ( 2548 PWs) bands (ev): -54.6141 -54.6141 -28.8926 -28.8926 -21.1805 -21.1805 -21.1158 -21.1158 -5.1148 -5.1148 -4.4496 -4.4496 3.8206 3.8206 3.9942 3.9942 4.7758 4.7758 5.7419 5.7419 6.2386 6.2386 6.4032 6.4032 9.5467 9.5467 9.6574 9.6574 11.0108 11.0108 12.2293 12.2293 k = 0.0977 0.1692 0.3114 ( 2540 PWs) bands (ev): -54.6142 -54.6142 -28.8916 -28.8916 -21.1792 -21.1792 -21.1122 -21.1122 -5.1486 -5.1486 -4.4523 -4.4523 3.8643 3.8643 3.9839 3.9839 4.7737 4.7737 5.8134 5.8134 6.2387 6.2387 6.4295 6.4295 9.5302 9.5302 9.6414 9.6414 10.9515 10.9515 12.2437 12.2437 k = 0.0920 0.1593 0.3114 ( 2536 PWs) bands (ev): -54.6144 -54.6144 -28.8906 -28.8906 -21.1780 -21.1780 -21.1087 -21.1087 -5.1811 -5.1811 -4.4549 -4.4549 3.9102 3.9102 3.9711 3.9711 4.7703 4.7703 5.8887 5.8887 6.2162 6.2162 6.4757 6.4757 9.5122 9.5122 9.6248 9.6248 10.8899 10.8899 12.2666 12.2666 k = 0.0862 0.1493 0.3114 ( 2530 PWs) bands (ev): -54.6146 -54.6146 -28.8897 -28.8897 -21.1770 -21.1770 -21.1051 -21.1051 -5.2122 -5.2122 -4.4573 -4.4573 3.9509 3.9509 3.9638 3.9638 4.7656 4.7656 5.9632 5.9632 6.1868 6.1868 6.5297 6.5297 9.4930 9.4930 9.6075 9.6075 10.8266 10.8266 12.2974 12.2974 k = 0.0805 0.1394 0.3114 ( 2534 PWs) bands (ev): -54.6147 -54.6147 -28.8889 -28.8889 -21.1762 -21.1762 -21.1018 -21.1018 -5.2417 -5.2417 -4.4595 -4.4595 3.9384 3.9384 4.0107 4.0107 4.7597 4.7597 6.0206 6.0206 6.1711 6.1711 6.5860 6.5860 9.4728 9.4728 9.5894 9.5894 10.7624 10.7624 12.3354 12.3354 k = 0.0747 0.1294 0.3114 ( 2530 PWs) bands (ev): -54.6149 -54.6149 -28.8881 -28.8881 -21.1755 -21.1755 -21.0985 -21.0985 -5.2695 -5.2695 -4.4615 -4.4615 3.9217 3.9217 4.0633 4.0633 4.7530 4.7530 6.0241 6.0241 6.2072 6.2072 6.6423 6.6423 9.4521 9.4521 9.5701 9.5701 10.6978 10.6978 12.3799 12.3799 k = 0.0690 0.1195 0.3114 ( 2534 PWs) bands (ev): -54.6150 -54.6150 -28.8874 -28.8874 -21.1748 -21.1748 -21.0954 -21.0954 -5.2957 -5.2957 -4.4634 -4.4634 3.9046 3.9046 4.1178 4.1178 4.7456 4.7456 5.9864 5.9864 6.2825 6.2825 6.6975 6.6975 9.4313 9.4313 9.5495 9.5495 10.6338 10.6338 12.4302 12.4302 k = 0.0632 0.1095 0.3114 ( 2542 PWs) bands (ev): -54.6151 -54.6151 -28.8868 -28.8868 -21.1743 -21.1743 -21.0924 -21.0924 -5.3200 -5.3200 -4.4652 -4.4652 3.8877 3.8877 4.1739 4.1739 4.7378 4.7378 5.9351 5.9351 6.3690 6.3690 6.7508 6.7508 9.4107 9.4107 9.5274 9.5274 10.5711 10.5711 12.4854 12.4854 k = 0.0575 0.0995 0.3114 ( 2546 PWs) bands (ev): -54.6153 -54.6153 -28.8862 -28.8862 -21.1739 -21.1739 -21.0896 -21.0896 -5.3425 -5.3425 -4.4668 -4.4668 3.8714 3.8714 4.2313 4.2313 4.7300 4.7300 5.8785 5.8785 6.4579 6.4579 6.8018 6.8018 9.3908 9.3908 9.5034 9.5034 10.5108 10.5108 12.5447 12.5447 k = 0.0517 0.0896 0.3114 ( 2546 PWs) bands (ev): -54.6154 -54.6154 -28.8856 -28.8856 -21.1735 -21.1735 -21.0870 -21.0870 -5.3630 -5.3630 -4.4683 -4.4683 3.8559 3.8559 4.2896 4.2896 4.7223 4.7223 5.8191 5.8191 6.5459 6.5459 6.8501 6.8501 9.3719 9.3719 9.4778 9.4778 10.4537 10.4537 12.6073 12.6073 k = 0.0460 0.0796 0.3114 ( 2546 PWs) bands (ev): -54.6155 -54.6155 -28.8850 -28.8850 -21.1731 -21.1731 -21.0846 -21.0846 -5.3816 -5.3816 -4.4696 -4.4696 3.8416 3.8416 4.3482 4.3482 4.7149 4.7149 5.7584 5.7584 6.6308 6.6308 6.8955 6.8955 9.3543 9.3543 9.4505 9.4505 10.4009 10.4009 12.6722 12.6722 k = 0.0402 0.0697 0.3114 ( 2546 PWs) bands (ev): -54.6156 -54.6156 -28.8846 -28.8846 -21.1728 -21.1728 -21.0824 -21.0824 -5.3980 -5.3980 -4.4707 -4.4707 3.8285 3.8285 4.4065 4.4065 4.7081 4.7081 5.6975 5.6975 6.7106 6.7106 6.9378 6.9378 9.3381 9.3381 9.4221 9.4221 10.3530 10.3530 12.7386 12.7386 k = 0.0345 0.0597 0.3114 ( 2538 PWs) bands (ev): -54.6156 -54.6156 -28.8841 -28.8841 -21.1725 -21.1725 -21.0805 -21.0805 -5.4124 -5.4124 -4.4717 -4.4717 3.8169 3.8169 4.4635 4.4635 4.7020 4.7020 5.6376 5.6376 6.7832 6.7832 6.9772 6.9772 9.3237 9.3237 9.3933 9.3933 10.3108 10.3108 12.8057 12.8057 k = 0.0287 0.0498 0.3114 ( 2538 PWs) bands (ev): -54.6157 -54.6157 -28.8837 -28.8837 -21.1723 -21.1723 -21.0788 -21.0788 -5.4246 -5.4246 -4.4726 -4.4726 3.8069 3.8069 4.5180 4.5180 4.6968 4.6968 5.5802 5.5802 6.8465 6.8465 7.0137 7.0137 9.3110 9.3110 9.3653 9.3653 10.2747 10.2747 12.8722 12.8722 k = 0.0230 0.0398 0.3114 ( 2538 PWs) bands (ev): -54.6158 -54.6158 -28.8834 -28.8834 -21.1722 -21.1722 -21.0775 -21.0775 -5.4347 -5.4347 -4.4733 -4.4733 3.7985 3.7985 4.5681 4.5681 4.6929 4.6929 5.5270 5.5270 6.8984 6.8984 7.0471 7.0471 9.3001 9.3001 9.3396 9.3396 10.2451 10.2451 12.9367 12.9367 k = 0.0172 0.0299 0.3114 ( 2536 PWs) bands (ev): -54.6158 -54.6158 -28.8831 -28.8831 -21.1720 -21.1720 -21.0764 -21.0764 -5.4425 -5.4425 -4.4738 -4.4738 3.7919 3.7919 4.6112 4.6112 4.6907 4.6907 5.4805 5.4805 6.9380 6.9380 7.0766 7.0766 9.2907 9.2907 9.3181 9.3181 10.2221 10.2221 12.9967 12.9967 k = 0.0115 0.0199 0.3114 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8829 -28.8829 -21.1719 -21.1719 -21.0756 -21.0756 -5.4482 -5.4482 -4.4742 -4.4742 3.7872 3.7872 4.6432 4.6432 4.6915 4.6915 5.4436 5.4436 6.9652 6.9652 7.1002 7.1002 9.2824 9.2824 9.3028 9.3028 10.2057 10.2057 13.0471 13.0471 k = 0.0057 0.0100 0.3114 ( 2540 PWs) bands (ev): -54.6159 -54.6159 -28.8829 -28.8829 -21.1719 -21.1719 -21.0752 -21.0752 -5.4515 -5.4515 -4.4744 -4.4744 3.7844 3.7844 4.6601 4.6601 4.6962 4.6962 5.4195 5.4195 6.9810 6.9810 7.1157 7.1157 9.2757 9.2757 9.2947 9.2947 10.1959 10.1959 13.0791 13.0791 k = 0.0000 0.0000 0.3114 ( 2532 PWs) bands (ev): -54.6159 -54.6159 -28.8828 -28.8828 -21.1719 -21.1719 -21.0750 -21.0750 -5.4527 -5.4527 -4.4745 -4.4745 3.7834 3.7834 4.6643 4.6643 4.6995 4.6995 5.4111 5.4111 6.9861 6.9861 7.1210 7.1210 9.2731 9.2731 9.2923 9.2923 10.1927 10.1927 13.0890 13.0890 k = 0.5000 0.2887 0.3114 ( 2536 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2673 -21.2673 -21.1477 -21.1477 -4.5375 -4.5375 -3.9536 -3.9536 2.4048 2.4048 3.8127 3.8127 4.7421 4.7421 5.0039 5.0039 6.2103 6.2103 6.5230 6.5230 8.3926 8.3926 11.2838 11.2838 11.5740 11.5740 12.9092 12.9092 k = 0.5000 0.2887 0.2998 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1477 -21.1477 -4.5372 -4.5372 -3.9540 -3.9540 2.4053 2.4053 3.8139 3.8139 4.7426 4.7426 5.0037 5.0037 6.2090 6.2090 6.5199 6.5199 8.3935 8.3935 11.2837 11.2837 11.5739 11.5739 12.9088 12.9088 k = 0.5000 0.2887 0.2883 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1477 -21.1477 -4.5365 -4.5365 -3.9551 -3.9551 2.4067 2.4067 3.8174 3.8174 4.7442 4.7442 5.0028 5.0028 6.2052 6.2052 6.5106 6.5106 8.3961 8.3961 11.2836 11.2836 11.5737 11.5737 12.9079 12.9079 k = 0.5000 0.2887 0.2768 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1476 -21.1476 -4.5351 -4.5351 -3.9570 -3.9570 2.4091 2.4091 3.8231 3.8231 4.7468 4.7468 5.0015 5.0015 6.1987 6.1987 6.4954 6.4954 8.4004 8.4004 11.2835 11.2835 11.5732 11.5732 12.9068 12.9068 k = 0.5000 0.2887 0.2652 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1476 -21.1476 -4.5333 -4.5333 -3.9596 -3.9596 2.4123 2.4123 3.8313 3.8313 4.7503 4.7503 4.9996 4.9996 6.1894 6.1894 6.4747 6.4747 8.4062 8.4062 11.2833 11.2833 11.5726 11.5726 12.9061 12.9061 k = 0.5000 0.2887 0.2537 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1476 -21.1476 -4.5310 -4.5310 -3.9628 -3.9628 2.4164 2.4164 3.8418 3.8418 4.7549 4.7549 4.9973 4.9973 6.1772 6.1772 6.4491 6.4491 8.4132 8.4132 11.2830 11.2830 11.5719 11.5719 12.9066 12.9066 k = 0.5000 0.2887 0.2422 ( 2532 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1476 -21.1476 -4.5282 -4.5282 -3.9668 -3.9668 2.4212 2.4212 3.8546 3.8546 4.7604 4.7604 4.9944 4.9944 6.1617 6.1617 6.4195 6.4195 8.4212 8.4212 11.2826 11.2826 11.5711 11.5711 12.9087 12.9087 k = 0.5000 0.2887 0.2306 ( 2530 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1476 -21.1476 -4.5249 -4.5249 -3.9714 -3.9714 2.4267 2.4267 3.8699 3.8699 4.7668 4.7668 4.9911 4.9911 6.1426 6.1426 6.3868 6.3868 8.4299 8.4299 11.2822 11.2822 11.5702 11.5702 12.9133 12.9133 k = 0.5000 0.2887 0.2191 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.5212 -4.5212 -3.9766 -3.9766 2.4327 2.4327 3.8876 3.8876 4.7740 4.7740 4.9875 4.9875 6.1192 6.1192 6.3522 6.3522 8.4390 8.4390 11.2817 11.2817 11.5692 11.5692 12.9206 12.9206 k = 0.5000 0.2887 0.2076 ( 2534 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2672 -21.2672 -21.1477 -21.1477 -4.5170 -4.5170 -3.9823 -3.9823 2.4393 2.4393 3.9078 3.9078 4.7820 4.7820 4.9834 4.9834 6.0909 6.0909 6.3171 6.3171 8.4482 8.4482 11.2812 11.2812 11.5683 11.5683 12.9311 12.9311 k = 0.5000 0.2887 0.1961 ( 2530 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1477 -21.1477 -4.5125 -4.5125 -3.9885 -3.9885 2.4462 2.4462 3.9304 3.9304 4.7907 4.7907 4.9790 4.9790 6.0571 6.0571 6.2828 6.2828 8.4574 8.4574 11.2806 11.2806 11.5674 11.5674 12.9451 12.9451 k = 0.5000 0.2887 0.1845 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.5077 -4.5077 -3.9952 -3.9952 2.4534 2.4534 3.9554 3.9554 4.8000 4.8000 4.9742 4.9742 6.0175 6.0175 6.2503 6.2503 8.4663 8.4663 11.2800 11.2800 11.5665 11.5665 12.9628 12.9628 k = 0.5000 0.2887 0.1730 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.5025 -4.5025 -4.0022 -4.0022 2.4607 2.4607 3.9829 3.9829 4.8098 4.8098 4.9692 4.9692 5.9722 5.9722 6.2201 6.2201 8.4748 8.4748 11.2793 11.2793 11.5656 11.5656 12.9842 12.9842 k = 0.5000 0.2887 0.1615 ( 2528 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1477 -21.1477 -4.4971 -4.4971 -4.0095 -4.0095 2.4680 2.4680 4.0128 4.0128 4.8200 4.8200 4.9638 4.9638 5.9220 5.9220 6.1923 6.1923 8.4827 8.4827 11.2787 11.2787 11.5649 11.5649 13.0094 13.0094 k = 0.5000 0.2887 0.1499 ( 2538 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2672 -21.2672 -21.1477 -21.1477 -4.4915 -4.4915 -4.0170 -4.0170 2.4753 2.4753 4.0450 4.0450 4.8304 4.8304 4.9582 4.9582 5.8677 5.8677 6.1667 6.1667 8.4899 8.4899 11.2780 11.2780 11.5642 11.5642 13.0384 13.0384 k = 0.5000 0.2887 0.1384 ( 2538 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2672 -21.2672 -21.1477 -21.1477 -4.4857 -4.4857 -4.0246 -4.0246 2.4825 2.4825 4.0795 4.0795 4.8410 4.8410 4.9523 4.9523 5.8106 5.8106 6.1430 6.1430 8.4964 8.4964 11.2773 11.2773 11.5636 11.5636 13.0710 13.0710 k = 0.5000 0.2887 0.1269 ( 2538 PWs) bands (ev): -54.6095 -54.6095 -28.9167 -28.9167 -21.2672 -21.2672 -21.1477 -21.1477 -4.4799 -4.4799 -4.0322 -4.0322 2.4894 2.4894 4.1160 4.1160 4.8514 4.8514 4.9461 4.9461 5.7516 5.7516 6.1210 6.1210 8.5021 8.5021 11.2767 11.2767 11.5631 11.5631 13.1070 13.1070 k = 0.5000 0.2887 0.1153 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1476 -21.1476 -4.4741 -4.4741 -4.0398 -4.0398 2.4959 2.4959 4.1544 4.1544 4.8616 4.8616 4.9396 4.9396 5.6919 5.6919 6.1005 6.1005 8.5071 8.5071 11.2761 11.2761 11.5627 11.5627 13.1461 13.1461 k = 0.5000 0.2887 0.1038 ( 2528 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1476 -21.1476 -4.4684 -4.4684 -4.0471 -4.0471 2.5020 2.5020 4.1945 4.1945 4.8710 4.8710 4.9329 4.9329 5.6324 5.6324 6.0815 6.0815 8.5114 8.5114 11.2755 11.2755 11.5624 11.5624 13.1880 13.1880 k = 0.5000 0.2887 0.0923 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4629 -4.4629 -4.0542 -4.0542 2.5077 2.5077 4.2358 4.2358 4.8791 4.8791 4.9263 4.9263 5.5742 5.5742 6.0640 6.0640 8.5150 8.5150 11.2749 11.2749 11.5621 11.5621 13.2321 13.2321 k = 0.5000 0.2887 0.0807 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1476 -21.1476 -4.4577 -4.4577 -4.0609 -4.0609 2.5128 2.5128 4.2779 4.2779 4.8844 4.8844 4.9208 4.9208 5.5183 5.5183 6.0481 6.0481 8.5180 8.5180 11.2745 11.2745 11.5619 11.5619 13.2780 13.2780 k = 0.5000 0.2887 0.0692 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4529 -4.4529 -4.0670 -4.0670 2.5173 2.5173 4.3202 4.3202 4.8844 4.8844 4.9187 4.9187 5.4660 5.4660 6.0339 6.0339 8.5204 8.5204 11.2740 11.2740 11.5617 11.5617 13.3249 13.3249 k = 0.5000 0.2887 0.0577 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4485 -4.4485 -4.0724 -4.0724 2.5212 2.5212 4.3616 4.3616 4.8780 4.8780 4.9208 4.9208 5.4185 5.4185 6.0215 6.0215 8.5223 8.5223 11.2737 11.2737 11.5616 11.5616 13.3717 13.3717 k = 0.5000 0.2887 0.0461 ( 2524 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4448 -4.4448 -4.0770 -4.0770 2.5244 2.5244 4.4010 4.4010 4.8674 4.8674 4.9247 4.9247 5.3772 5.3772 6.0111 6.0111 8.5238 8.5238 11.2733 11.2733 11.5615 11.5615 13.4170 13.4170 k = 0.5000 0.2887 0.0346 ( 2526 PWs) bands (ev): -54.6095 -54.6095 -28.9166 -28.9166 -21.2671 -21.2671 -21.1476 -21.1476 -4.4418 -4.4418 -4.0808 -4.0808 2.5269 2.5269 4.4364 4.4364 4.8550 4.8550 4.9288 4.9288 5.3435 5.3435 6.0029 6.0029 8.5249 8.5249 11.2731 11.2731 11.5615 11.5615 13.4588 13.4588 k = 0.5000 0.2887 0.0231 ( 2518 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1475 -21.1475 -4.4396 -4.4396 -4.0835 -4.0835 2.5287 2.5287 4.4654 4.4654 4.8430 4.8430 4.9320 4.9320 5.3186 5.3186 5.9969 5.9969 8.5256 8.5256 11.2729 11.2729 11.5615 11.5615 13.4940 13.4940 k = 0.5000 0.2887 0.0115 ( 2518 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1475 -21.1475 -4.4383 -4.4383 -4.0852 -4.0852 2.5298 2.5298 4.4848 4.4848 4.8340 4.8340 4.9341 4.9341 5.3033 5.3033 5.9933 5.9933 8.5261 8.5261 11.2728 11.2728 11.5614 11.5614 13.5183 13.5183 k = 0.5000 0.2887-0.0000 ( 2522 PWs) bands (ev): -54.6095 -54.6095 -28.9165 -28.9165 -21.2671 -21.2671 -21.1476 -21.1476 -4.4378 -4.4378 -4.0857 -4.0857 2.5302 2.5302 4.4917 4.4917 4.8306 4.8306 4.9348 4.9348 5.2981 5.2981 5.9921 5.9921 8.5262 8.5262 11.2728 11.2728 11.5614 11.5614 13.5271 13.5271 k = 0.3333 0.5774-0.0000 ( 2514 PWs) bands (ev): -54.6087 -54.6087 -28.9206 -28.9206 -21.2475 -21.2475 -21.1891 -21.1891 -4.2084 -4.2084 -4.1186 -4.1186 3.3140 3.3140 3.7761 3.7761 3.9050 3.9050 5.1240 5.1240 5.2100 5.2100 5.7289 5.7289 9.9223 9.9223 10.8682 10.8682 11.1321 11.1321 12.8894 12.8894 k = 0.3333 0.5774 0.0115 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2084 -4.2084 -4.1186 -4.1186 3.3150 3.3150 3.7751 3.7751 3.9043 3.9043 5.1255 5.1255 5.2112 5.2112 5.7271 5.7271 9.9230 9.9230 10.8669 10.8669 11.1305 11.1305 12.8916 12.8916 k = 0.3333 0.5774 0.0231 ( 2511 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2084 -4.2084 -4.1187 -4.1187 3.3178 3.3178 3.7721 3.7721 3.9022 3.9022 5.1301 5.1301 5.2149 5.2149 5.7215 5.7215 9.9252 9.9252 10.8629 10.8629 11.1259 11.1259 12.8983 12.8983 k = 0.3333 0.5774 0.0346 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2084 -4.2084 -4.1187 -4.1187 3.3224 3.3224 3.7672 3.7672 3.8988 3.8988 5.1376 5.1376 5.2209 5.2209 5.7123 5.7123 9.9289 9.9289 10.8563 10.8563 11.1183 11.1183 12.9094 12.9094 k = 0.3333 0.5774 0.0461 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2084 -4.2084 -4.1188 -4.1188 3.3288 3.3288 3.7605 3.7605 3.8940 3.8940 5.1479 5.1479 5.2291 5.2291 5.6996 5.6996 9.9339 9.9339 10.8472 10.8472 11.1079 11.1079 12.9246 12.9246 k = 0.3333 0.5774 0.0577 ( 2511 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1892 -21.1892 -4.2084 -4.2084 -4.1189 -4.1189 3.3370 3.3370 3.7521 3.7521 3.8882 3.8882 5.1607 5.1607 5.2395 5.2395 5.6835 5.6835 9.9402 9.9402 10.8358 10.8358 11.0949 11.0949 12.9438 12.9438 k = 0.3333 0.5774 0.0692 ( 2511 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1892 -21.1892 -4.2084 -4.2084 -4.1191 -4.1191 3.3469 3.3469 3.7424 3.7424 3.8812 3.8812 5.1758 5.1758 5.2517 5.2517 5.6643 5.6643 9.9476 9.9476 10.8224 10.8224 11.0796 11.0796 12.9666 12.9666 k = 0.3333 0.5774 0.0807 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2084 -4.2084 -4.1192 -4.1192 3.3584 3.3584 3.7314 3.7314 3.8734 3.8734 5.1929 5.1929 5.2657 5.2657 5.6423 5.6423 9.9561 9.9561 10.8071 10.8071 11.0624 11.0624 12.9928 12.9928 k = 0.3333 0.5774 0.0923 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2085 -4.2085 -4.1194 -4.1194 3.3715 3.3715 3.7194 3.7194 3.8649 3.8649 5.2115 5.2115 5.2812 5.2812 5.6177 5.6177 9.9655 9.9655 10.7902 10.7902 11.0434 11.0434 13.0220 13.0220 k = 0.3333 0.5774 0.1038 ( 2508 PWs) bands (ev): -54.6087 -54.6087 -28.9205 -28.9205 -21.2474 -21.2474 -21.1891 -21.1891 -4.2085 -4.2085 -4.1196 -4.1196 3.3860 3.3860 3.7067 3.7067 3.8557 3.8557 5.2313 5.2313 5.2980 5.2980 5.5909 5.5909 9.9756 9.9756 10.7720 10.7720 11.0232 11.0232 13.0538 13.0538 k = 0.3333 0.5774 0.1153 ( 2520 PWs) bands (ev): -54.6087 -54.6087 -28.9206 -28.9206 -21.2474 -21.2474 -21.1893 -21.1893 -4.2085 -4.2085 -4.1198 -4.1198 3.4019 3.4019 3.6934 3.6934 3.8461 3.8461 5.2518 5.2518 5.3157 5.3157 5.5625 5.5625 9.9863 9.9863 10.7528 10.7528 11.0019 11.0019 13.0878 13.0878 k = 0.3333 0.5774 0.1269 ( 2532 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2085 -4.2085 -4.1200 -4.1200 3.4190 3.4190 3.6799 3.6799 3.8363 3.8363 5.2724 5.2724 5.3341 5.3341 5.5330 5.5330 9.9973 9.9973 10.7328 10.7328 10.9800 10.9800 13.1236 13.1236 k = 0.3333 0.5774 0.1384 ( 2532 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2086 -4.2086 -4.1202 -4.1202 3.4371 3.4371 3.6662 3.6662 3.8263 3.8263 5.2920 5.2920 5.3531 5.3531 5.5035 5.5035 10.0086 10.0086 10.7124 10.7124 10.9577 10.9577 13.1610 13.1610 k = 0.3333 0.5774 0.1499 ( 2535 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1894 -21.1894 -4.2086 -4.2086 -4.1205 -4.1205 3.4561 3.4561 3.6527 3.6527 3.8163 3.8163 5.3092 5.3092 5.3723 5.3723 5.4755 5.4755 10.0200 10.0200 10.6918 10.6918 10.9354 10.9354 13.1993 13.1993 k = 0.3333 0.5774 0.1615 ( 2535 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1894 -21.1894 -4.2086 -4.2086 -4.1207 -4.1207 3.4757 3.4757 3.6396 3.6396 3.8065 3.8065 5.3207 5.3207 5.3914 5.3914 5.4524 5.4524 10.0313 10.0313 10.6712 10.6712 10.9133 10.9133 13.2383 13.2383 k = 0.3333 0.5774 0.1730 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2086 -4.2086 -4.1209 -4.1209 3.4956 3.4956 3.6270 3.6270 3.7969 3.7969 5.3215 5.3215 5.4103 5.4103 5.4395 5.4395 10.0423 10.0423 10.6511 10.6511 10.8918 10.8918 13.2775 13.2775 k = 0.3333 0.5774 0.1845 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2087 -4.2087 -4.1211 -4.1211 3.5154 3.5154 3.6154 3.6154 3.7877 3.7877 5.3084 5.3084 5.4286 5.4286 5.4398 5.4398 10.0530 10.0530 10.6316 10.6316 10.8710 10.8710 13.3164 13.3164 k = 0.3333 0.5774 0.1961 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2087 -4.2087 -4.1213 -4.1213 3.5343 3.5343 3.6053 3.6053 3.7790 3.7790 5.2855 5.2855 5.4462 5.4462 5.4496 5.4496 10.0632 10.0632 10.6129 10.6129 10.8513 10.8513 13.3546 13.3546 k = 0.3333 0.5774 0.2076 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2087 -4.2087 -4.1215 -4.1215 3.5508 3.5508 3.5981 3.5981 3.7709 3.7709 5.2584 5.2584 5.4629 5.4629 5.4636 5.4636 10.0727 10.0727 10.5952 10.5952 10.8328 10.8328 13.3916 13.3916 k = 0.3333 0.5774 0.2191 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2087 -4.2087 -4.1217 -4.1217 3.5604 3.5604 3.5980 3.5980 3.7634 3.7634 5.2303 5.2303 5.4784 5.4784 5.4787 5.4787 10.0814 10.0814 10.5789 10.5789 10.8157 10.8157 13.4268 13.4268 k = 0.3333 0.5774 0.2306 ( 2532 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2088 -4.2088 -4.1219 -4.1219 3.5602 3.5602 3.6077 3.6077 3.7566 3.7566 5.2030 5.2030 5.4925 5.4925 5.4935 5.4935 10.0894 10.0894 10.5640 10.5640 10.8002 10.8002 13.4597 13.4597 k = 0.3333 0.5774 0.2422 ( 2529 PWs) bands (ev): -54.6087 -54.6087 -28.9207 -28.9207 -21.2475 -21.2475 -21.1894 -21.1894 -4.2088 -4.2088 -4.1221 -4.1221 3.5555 3.5555 3.6215 3.6215 3.7507 3.7507 5.1774 5.1774 5.5051 5.5051 5.5072 5.5072 10.0964 10.0964 10.5507 10.5507 10.7865 10.7865 13.4898 13.4898 k = 0.3333 0.5774 0.2537 ( 2541 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1895 -21.1895 -4.2088 -4.2088 -4.1222 -4.1222 3.5500 3.5500 3.6355 3.6355 3.7455 3.7455 5.1546 5.1546 5.5160 5.5160 5.5193 5.5193 10.1024 10.1024 10.5392 10.5392 10.7747 10.7747 13.5165 13.5165 k = 0.3333 0.5774 0.2652 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1896 -21.1896 -4.2088 -4.2088 -4.1223 -4.1223 3.5451 3.5451 3.6480 3.6480 3.7412 3.7412 5.1349 5.1349 5.5251 5.5251 5.5296 5.5296 10.1074 10.1074 10.5296 10.5296 10.7649 10.7649 13.5392 13.5392 k = 0.3333 0.5774 0.2768 ( 2538 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2474 -21.2474 -21.1895 -21.1895 -4.2088 -4.2088 -4.1224 -4.1224 3.5410 3.5410 3.6583 3.6583 3.7379 3.7379 5.1191 5.1191 5.5324 5.5324 5.5378 5.5378 10.1113 10.1113 10.5221 10.5221 10.7572 10.7572 13.5575 13.5575 k = 0.3333 0.5774 0.2883 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1895 -21.1895 -4.2088 -4.2088 -4.1225 -4.1225 3.5380 3.5380 3.6659 3.6659 3.7355 3.7355 5.1075 5.1075 5.5376 5.5376 5.5438 5.5438 10.1141 10.1141 10.5166 10.5166 10.7517 10.7517 13.5709 13.5709 k = 0.3333 0.5774 0.2998 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1896 -21.1896 -4.2088 -4.2088 -4.1225 -4.1225 3.5362 3.5362 3.6706 3.6706 3.7340 3.7340 5.1004 5.1004 5.5407 5.5407 5.5474 5.5474 10.1158 10.1158 10.5133 10.5133 10.7483 10.7483 13.5790 13.5790 k = 0.3333 0.5774 0.3114 ( 2544 PWs) bands (ev): -54.6087 -54.6087 -28.9208 -28.9208 -21.2475 -21.2475 -21.1896 -21.1896 -4.2088 -4.2088 -4.1225 -4.1225 3.5356 3.5356 3.6722 3.6722 3.7335 3.7335 5.0980 5.0980 5.5418 5.5418 5.5486 5.5486 10.1164 10.1164 10.5122 10.5122 10.7472 10.7472 13.5818 13.5818 Writing output data file HfS2.save init_run : 0.18s CPU 0.29s WALL ( 1 calls) electrons : 65.10s CPU 66.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.09s CPU 66.81s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 364 calls) cegterg : 60.14s CPU 61.38s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 28.58s CPU 29.48s WALL ( 7383 calls) s_psi : 1.91s CPU 1.97s WALL ( 7383 calls) g_psi : 0.09s CPU 0.10s WALL ( 6603 calls) cdiaghg : 27.74s CPU 28.20s WALL ( 6967 calls) cegterg:over : 2.08s CPU 2.02s WALL ( 6603 calls) cegterg:upda : 1.43s CPU 1.46s WALL ( 6603 calls) cegterg:last : 0.89s CPU 0.86s WALL ( 1155 calls) cdiaghg:chol : 1.43s CPU 1.42s WALL ( 6967 calls) cdiaghg:inve : 0.80s CPU 0.78s WALL ( 6967 calls) cdiaghg:para : 1.64s CPU 1.58s WALL ( 13934 calls) Called by h_psi: h_psi:vloc : 24.43s CPU 25.00s WALL ( 7383 calls) h_psi:vnl : 4.11s CPU 4.43s WALL ( 7383 calls) add_vuspsi : 2.35s CPU 2.44s WALL ( 7383 calls) General routines calbec : 1.73s CPU 1.97s WALL ( 7383 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.88s CPU 23.39s WALL ( 497176 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.23s WALL ( 728 calls) Parallel routines fft_scatter : 11.36s CPU 11.88s WALL ( 497199 calls) PWSCF : 1m15.04s CPU 1m26.46s WALL This run was terminated on: 18:58:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=