Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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: ./CdGeP2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 68 16 5 2228 253 42 Max 69 17 6 2230 271 46 Sum 2455 583 187 80251 9377 1591 bravais-lattice index = 14 lattice parameter (alat) = 7.4722 a.u. unit-cell volume = 295.0109 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.472243 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 375 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 -0.0050645 0.0071623), wk = 0.0026667 k( 3) = ( 0.0175439 -0.0101290 0.0143245), wk = 0.0026667 k( 4) = ( 0.0263158 -0.0151934 0.0214868), wk = 0.0026667 k( 5) = ( 0.0350877 -0.0202579 0.0286490), wk = 0.0026667 k( 6) = ( 0.0438597 -0.0253224 0.0358113), wk = 0.0026667 k( 7) = ( 0.0526316 -0.0303869 0.0429735), wk = 0.0026667 k( 8) = ( 0.0614035 -0.0354513 0.0501358), wk = 0.0026667 k( 9) = ( 0.0701754 -0.0405158 0.0572980), wk = 0.0026667 k( 10) = ( 0.0789474 -0.0455803 0.0644603), wk = 0.0026667 k( 11) = ( 0.0877193 -0.0506448 0.0716225), wk = 0.0026667 k( 12) = ( 0.0964912 -0.0557092 0.0787848), wk = 0.0026667 k( 13) = ( 0.1052632 -0.0607737 0.0859470), wk = 0.0026667 k( 14) = ( 0.1140351 -0.0658382 0.0931093), wk = 0.0026667 k( 15) = ( 0.1228070 -0.0709027 0.1002715), wk = 0.0026667 k( 16) = ( 0.1315790 -0.0759671 0.1074338), wk = 0.0026667 k( 17) = ( 0.1403509 -0.0810316 0.1145960), wk = 0.0026667 k( 18) = ( 0.1491228 -0.0860961 0.1217583), wk = 0.0026667 k( 19) = ( 0.1578947 -0.0911606 0.1289205), wk = 0.0026667 k( 20) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0026667 k( 21) = ( 0.1754386 -0.1012895 0.1432450), wk = 0.0026667 k( 22) = ( 0.1842105 -0.1063540 0.1504073), wk = 0.0026667 k( 23) = ( 0.1929825 -0.1114185 0.1575695), wk = 0.0026667 k( 24) = ( 0.2017544 -0.1164830 0.1647318), wk = 0.0026667 k( 25) = ( 0.2105263 -0.1215474 0.1718940), wk = 0.0026667 k( 26) = ( 0.2192983 -0.1266119 0.1790563), wk = 0.0026667 k( 27) = ( 0.2280702 -0.1316764 0.1862185), wk = 0.0026667 k( 28) = ( 0.2368421 -0.1367409 0.1933808), wk = 0.0026667 k( 29) = ( 0.2456140 -0.1418053 0.2005430), wk = 0.0026667 k( 30) = ( 0.2543860 -0.1468698 0.2077053), wk = 0.0026667 k( 31) = ( 0.2631579 -0.1519343 0.2148675), wk = 0.0026667 k( 32) = ( 0.2719298 -0.1569988 0.2220298), wk = 0.0026667 k( 33) = ( 0.2807018 -0.1620632 0.2291920), wk = 0.0026667 k( 34) = ( 0.2894737 -0.1671277 0.2363543), wk = 0.0026667 k( 35) = ( 0.2982456 -0.1721922 0.2435165), wk = 0.0026667 k( 36) = ( 0.3070175 -0.1772567 0.2506788), wk = 0.0026667 k( 37) = ( 0.3157895 -0.1823211 0.2578410), wk = 0.0026667 k( 38) = ( 0.3245614 -0.1873856 0.2650033), wk = 0.0026667 k( 39) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0026667 k( 40) = ( 0.3421053 -0.1975146 0.2793278), wk = 0.0026667 k( 41) = ( 0.3508772 -0.2025790 0.2864900), wk = 0.0026667 k( 42) = ( 0.3596491 -0.2076435 0.2936523), wk = 0.0026667 k( 43) = ( 0.3684211 -0.2127080 0.3008145), wk = 0.0026667 k( 44) = ( 0.3771930 -0.2177725 0.3079768), wk = 0.0026667 k( 45) = ( 0.3859649 -0.2228369 0.3151390), wk = 0.0026667 k( 46) = ( 0.3947368 -0.2279014 0.3223013), wk = 0.0026667 k( 47) = ( 0.4035088 -0.2329659 0.3294635), wk = 0.0026667 k( 48) = ( 0.4122807 -0.2380304 0.3366258), wk = 0.0026667 k( 49) = ( 0.4210526 -0.2430948 0.3437880), wk = 0.0026667 k( 50) = ( 0.4298246 -0.2481593 0.3509503), wk = 0.0026667 k( 51) = ( 0.4385965 -0.2532238 0.3581125), wk = 0.0026667 k( 52) = ( 0.4473684 -0.2582883 0.3652748), wk = 0.0026667 k( 53) = ( 0.4561404 -0.2633528 0.3724370), wk = 0.0026667 k( 54) = ( 0.4649123 -0.2684172 0.3795993), wk = 0.0026667 k( 55) = ( 0.4736842 -0.2734817 0.3867615), wk = 0.0026667 k( 56) = ( 0.4824561 -0.2785462 0.3939238), wk = 0.0026667 k( 57) = ( 0.4912281 -0.2836107 0.4010860), wk = 0.0026667 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 60) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026667 k( 61) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026667 k( 62) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026667 k( 63) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026667 k( 64) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026667 k( 65) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026667 k( 66) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026667 k( 67) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026667 k( 68) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026667 k( 69) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026667 k( 70) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026667 k( 71) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026667 k( 72) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026667 k( 73) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026667 k( 74) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026667 k( 75) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026667 k( 76) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026667 k( 77) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026667 k( 78) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026667 k( 79) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026667 k( 80) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026667 k( 81) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026667 k( 82) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026667 k( 83) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026667 k( 84) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026667 k( 85) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026667 k( 86) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026667 k( 87) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026667 k( 88) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026667 k( 89) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026667 k( 90) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026667 k( 91) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026667 k( 92) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026667 k( 93) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026667 k( 94) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026667 k( 95) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026667 k( 96) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026667 k( 97) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026667 k( 98) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026667 k( 99) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026667 k( 100) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026667 k( 101) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026667 k( 102) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026667 k( 103) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026667 k( 104) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026667 k( 105) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026667 k( 106) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026667 k( 107) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026667 k( 108) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026667 k( 109) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 110) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 111) = ( 0.3687500 0.2128979 0.6021662), wk = 0.0026667 k( 112) = ( 0.3625000 0.2092895 0.5919600), wk = 0.0026667 k( 113) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0026667 k( 114) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0026667 k( 115) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0026667 k( 116) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0026667 k( 117) = ( 0.3312500 0.1912473 0.5409290), wk = 0.0026667 k( 118) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0026667 k( 119) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0026667 k( 120) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0026667 k( 121) = ( 0.3062500 0.1768135 0.5001042), wk = 0.0026667 k( 122) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0026667 k( 123) = ( 0.2937500 0.1695966 0.4796917), wk = 0.0026667 k( 124) = ( 0.2875000 0.1659882 0.4694855), wk = 0.0026667 k( 125) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0026667 k( 126) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0026667 k( 127) = ( 0.2687500 0.1551629 0.4388669), wk = 0.0026667 k( 128) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0026667 k( 129) = ( 0.2562500 0.1479460 0.4184545), wk = 0.0026667 k( 130) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0026667 k( 131) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0026667 k( 132) = ( 0.2375000 0.1371207 0.3878359), wk = 0.0026667 k( 133) = ( 0.2312500 0.1335122 0.3776297), wk = 0.0026667 k( 134) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0026667 k( 135) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0026667 k( 136) = ( 0.2125000 0.1226869 0.3470110), wk = 0.0026667 k( 137) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0026667 k( 138) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0026667 k( 139) = ( 0.1937500 0.1118616 0.3163924), wk = 0.0026667 k( 140) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0026667 k( 141) = ( 0.1812500 0.1046447 0.2959800), wk = 0.0026667 k( 142) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0026667 k( 143) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0026667 k( 144) = ( 0.1625000 0.0938194 0.2653614), wk = 0.0026667 k( 145) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0026667 k( 146) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0026667 k( 147) = ( 0.1437500 0.0829941 0.2347428), wk = 0.0026667 k( 148) = ( 0.1375000 0.0793857 0.2245366), wk = 0.0026667 k( 149) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0026667 k( 150) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0026667 k( 151) = ( 0.1187500 0.0685603 0.1939179), wk = 0.0026667 k( 152) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0026667 k( 153) = ( 0.1062500 0.0613435 0.1735055), wk = 0.0026667 k( 154) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0026667 k( 155) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0026667 k( 156) = ( 0.0875000 0.0505181 0.1428869), wk = 0.0026667 k( 157) = ( 0.0812500 0.0469097 0.1326807), wk = 0.0026667 k( 158) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0026667 k( 159) = ( 0.0687500 0.0396928 0.1122683), wk = 0.0026667 k( 160) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0026667 k( 161) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0026667 k( 162) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0026667 k( 163) = ( 0.0437500 0.0252591 0.0714435), wk = 0.0026667 k( 164) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0026667 k( 165) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0026667 k( 166) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0026667 k( 167) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0026667 k( 168) = ( 0.0125000 0.0072169 0.0204124), wk = 0.0026667 k( 169) = ( 0.0062500 0.0036084 0.0102062), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026667 k( 173) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026667 k( 174) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026667 k( 175) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026667 k( 176) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026667 k( 177) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026667 k( 178) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026667 k( 179) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026667 k( 180) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026667 k( 181) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026667 k( 182) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026667 k( 183) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026667 k( 184) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026667 k( 185) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026667 k( 186) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026667 k( 187) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026667 k( 188) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026667 k( 189) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026667 k( 190) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026667 k( 191) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026667 k( 192) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026667 k( 193) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026667 k( 194) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026667 k( 195) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026667 k( 196) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026667 k( 197) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026667 k( 198) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026667 k( 199) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026667 k( 200) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026667 k( 201) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026667 k( 202) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026667 k( 203) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026667 k( 204) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026667 k( 205) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026667 k( 206) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026667 k( 207) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026667 k( 208) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026667 k( 209) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026667 k( 210) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026667 k( 211) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026667 k( 212) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026667 k( 213) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026667 k( 214) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026667 k( 215) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026667 k( 216) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026667 k( 217) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026667 k( 218) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026667 k( 219) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026667 k( 220) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 221) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 222) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026667 k( 223) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026667 k( 224) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026667 k( 225) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026667 k( 226) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026667 k( 227) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026667 k( 228) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026667 k( 229) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026667 k( 230) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026667 k( 231) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026667 k( 232) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026667 k( 233) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026667 k( 234) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026667 k( 235) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026667 k( 236) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026667 k( 237) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026667 k( 238) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026667 k( 239) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026667 k( 240) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026667 k( 241) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026667 k( 242) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026667 k( 243) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026667 k( 244) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026667 k( 245) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026667 k( 246) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026667 k( 247) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026667 k( 248) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026667 k( 249) = ( 0.6000000 0.0000000 0.3674235), wk = 0.0026667 k( 250) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026667 k( 251) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026667 k( 252) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026667 k( 253) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026667 k( 254) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026667 k( 255) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026667 k( 256) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 257) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 258) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026667 k( 259) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026667 k( 260) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026667 k( 261) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026667 k( 262) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026667 k( 263) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026667 k( 264) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026667 k( 265) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026667 k( 266) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026667 k( 267) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026667 k( 268) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026667 k( 269) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026667 k( 270) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026667 k( 271) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026667 k( 272) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026667 k( 273) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026667 k( 274) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026667 k( 275) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026667 k( 276) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026667 k( 277) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026667 k( 278) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0026667 k( 279) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026667 k( 280) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026667 k( 281) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026667 k( 282) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026667 k( 283) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026667 k( 284) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026667 k( 285) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026667 k( 286) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026667 k( 287) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026667 k( 288) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026667 k( 289) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026667 k( 290) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026667 k( 291) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026667 k( 292) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026667 k( 293) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026667 k( 294) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026667 k( 295) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026667 k( 296) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026667 k( 297) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026667 k( 298) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026667 k( 299) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026667 k( 300) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026667 k( 301) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026667 k( 302) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026667 k( 303) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026667 k( 304) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026667 k( 305) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026667 k( 306) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026667 k( 307) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026667 k( 308) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026667 k( 309) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026667 k( 310) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026667 k( 311) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026667 k( 312) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026667 k( 313) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026667 k( 314) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026667 k( 315) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026667 k( 316) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026667 k( 317) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026667 k( 318) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 319) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 320) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026667 k( 321) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026667 k( 322) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026667 k( 323) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026667 k( 324) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026667 k( 325) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026667 k( 326) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026667 k( 327) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026667 k( 328) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026667 k( 329) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026667 k( 330) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026667 k( 331) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026667 k( 332) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026667 k( 333) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026667 k( 334) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026667 k( 335) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026667 k( 336) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026667 k( 337) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026667 k( 338) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026667 k( 339) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026667 k( 340) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026667 k( 341) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026667 k( 342) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026667 k( 343) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026667 k( 344) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026667 k( 345) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026667 k( 346) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026667 k( 347) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026667 k( 348) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026667 k( 349) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026667 k( 350) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026667 k( 351) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026667 k( 352) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026667 k( 353) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026667 k( 354) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 355) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 356) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026667 k( 357) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026667 k( 358) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026667 k( 359) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026667 k( 360) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026667 k( 361) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026667 k( 362) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026667 k( 363) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026667 k( 364) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026667 k( 365) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026667 k( 366) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026667 k( 367) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026667 k( 368) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026667 k( 369) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026667 k( 370) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026667 k( 371) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026667 k( 372) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026667 k( 373) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026667 k( 374) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026667 k( 375) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 0.0000000 0.0087719), wk = 0.0026667 k( 3) = ( 0.0175439 0.0000000 0.0175439), wk = 0.0026667 k( 4) = ( 0.0263158 0.0000000 0.0263158), wk = 0.0026667 k( 5) = ( 0.0350877 0.0000000 0.0350877), wk = 0.0026667 k( 6) = ( 0.0438597 0.0000000 0.0438597), wk = 0.0026667 k( 7) = ( 0.0526316 0.0000000 0.0526316), wk = 0.0026667 k( 8) = ( 0.0614035 0.0000000 0.0614035), wk = 0.0026667 k( 9) = ( 0.0701754 0.0000000 0.0701754), wk = 0.0026667 k( 10) = ( 0.0789474 0.0000000 0.0789474), wk = 0.0026667 k( 11) = ( 0.0877193 0.0000000 0.0877193), wk = 0.0026667 k( 12) = ( 0.0964912 0.0000000 0.0964912), wk = 0.0026667 k( 13) = ( 0.1052632 0.0000000 0.1052632), wk = 0.0026667 k( 14) = ( 0.1140351 0.0000000 0.1140351), wk = 0.0026667 k( 15) = ( 0.1228070 0.0000000 0.1228070), wk = 0.0026667 k( 16) = ( 0.1315790 -0.0000000 0.1315790), wk = 0.0026667 k( 17) = ( 0.1403509 0.0000000 0.1403509), wk = 0.0026667 k( 18) = ( 0.1491228 0.0000000 0.1491228), wk = 0.0026667 k( 19) = ( 0.1578947 0.0000000 0.1578947), wk = 0.0026667 k( 20) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0026667 k( 21) = ( 0.1754386 0.0000000 0.1754386), wk = 0.0026667 k( 22) = ( 0.1842105 0.0000000 0.1842105), wk = 0.0026667 k( 23) = ( 0.1929825 0.0000000 0.1929825), wk = 0.0026667 k( 24) = ( 0.2017544 0.0000000 0.2017544), wk = 0.0026667 k( 25) = ( 0.2105263 0.0000000 0.2105263), wk = 0.0026667 k( 26) = ( 0.2192983 0.0000000 0.2192982), wk = 0.0026667 k( 27) = ( 0.2280702 0.0000000 0.2280702), wk = 0.0026667 k( 28) = ( 0.2368421 0.0000000 0.2368421), wk = 0.0026667 k( 29) = ( 0.2456140 0.0000000 0.2456140), wk = 0.0026667 k( 30) = ( 0.2543860 0.0000000 0.2543860), wk = 0.0026667 k( 31) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0026667 k( 32) = ( 0.2719298 0.0000000 0.2719298), wk = 0.0026667 k( 33) = ( 0.2807018 0.0000000 0.2807018), wk = 0.0026667 k( 34) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0026667 k( 35) = ( 0.2982456 0.0000000 0.2982456), wk = 0.0026667 k( 36) = ( 0.3070175 0.0000000 0.3070175), wk = 0.0026667 k( 37) = ( 0.3157895 0.0000000 0.3157895), wk = 0.0026667 k( 38) = ( 0.3245614 0.0000000 0.3245614), wk = 0.0026667 k( 39) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0026667 k( 40) = ( 0.3421053 0.0000000 0.3421053), wk = 0.0026667 k( 41) = ( 0.3508772 0.0000000 0.3508772), wk = 0.0026667 k( 42) = ( 0.3596491 0.0000000 0.3596491), wk = 0.0026667 k( 43) = ( 0.3684211 0.0000000 0.3684211), wk = 0.0026667 k( 44) = ( 0.3771930 0.0000000 0.3771930), wk = 0.0026667 k( 45) = ( 0.3859649 0.0000000 0.3859649), wk = 0.0026667 k( 46) = ( 0.3947368 0.0000000 0.3947368), wk = 0.0026667 k( 47) = ( 0.4035088 0.0000000 0.4035088), wk = 0.0026667 k( 48) = ( 0.4122807 0.0000000 0.4122807), wk = 0.0026667 k( 49) = ( 0.4210526 0.0000000 0.4210526), wk = 0.0026667 k( 50) = ( 0.4298246 0.0000000 0.4298246), wk = 0.0026667 k( 51) = ( 0.4385965 0.0000000 0.4385965), wk = 0.0026667 k( 52) = ( 0.4473684 0.0000000 0.4473684), wk = 0.0026667 k( 53) = ( 0.4561404 0.0000000 0.4561404), wk = 0.0026667 k( 54) = ( 0.4649123 0.0000000 0.4649123), wk = 0.0026667 k( 55) = ( 0.4736842 0.0000000 0.4736842), wk = 0.0026667 k( 56) = ( 0.4824561 0.0000000 0.4824561), wk = 0.0026667 k( 57) = ( 0.4912281 0.0000000 0.4912281), wk = 0.0026667 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 60) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026667 k( 61) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026667 k( 62) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026667 k( 63) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026667 k( 64) = ( 0.5000000 0.0431035 0.5431035), wk = 0.0026667 k( 65) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026667 k( 66) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026667 k( 67) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026667 k( 68) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026667 k( 69) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026667 k( 70) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026667 k( 71) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026667 k( 72) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026667 k( 73) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026667 k( 74) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026667 k( 75) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026667 k( 76) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026667 k( 77) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026667 k( 78) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026667 k( 79) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026667 k( 80) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026667 k( 81) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026667 k( 82) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026667 k( 83) = ( 0.5000000 0.2068966 0.7068965), wk = 0.0026667 k( 84) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026667 k( 85) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026667 k( 86) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026667 k( 87) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026667 k( 88) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 90) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026667 k( 91) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026667 k( 92) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026667 k( 93) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026667 k( 94) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026667 k( 95) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026667 k( 96) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026667 k( 97) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026667 k( 98) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026667 k( 99) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026667 k( 100) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026667 k( 101) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026667 k( 102) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026667 k( 103) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026667 k( 104) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026667 k( 105) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026667 k( 106) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026667 k( 107) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026667 k( 108) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026667 k( 109) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 110) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 111) = ( 0.3687500 0.3687500 0.7375000), wk = 0.0026667 k( 112) = ( 0.3625000 0.3625000 0.7250000), wk = 0.0026667 k( 113) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0026667 k( 114) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0026667 k( 115) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0026667 k( 116) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0026667 k( 117) = ( 0.3312500 0.3312500 0.6625000), wk = 0.0026667 k( 118) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0026667 k( 119) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0026667 k( 120) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0026667 k( 121) = ( 0.3062500 0.3062500 0.6125000), wk = 0.0026667 k( 122) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0026667 k( 123) = ( 0.2937500 0.2937500 0.5875000), wk = 0.0026667 k( 124) = ( 0.2875000 0.2875000 0.5750000), wk = 0.0026667 k( 125) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0026667 k( 126) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0026667 k( 127) = ( 0.2687500 0.2687500 0.5375000), wk = 0.0026667 k( 128) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0026667 k( 129) = ( 0.2562500 0.2562500 0.5125000), wk = 0.0026667 k( 130) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026667 k( 131) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0026667 k( 132) = ( 0.2375000 0.2375000 0.4750000), wk = 0.0026667 k( 133) = ( 0.2312500 0.2312500 0.4625000), wk = 0.0026667 k( 134) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0026667 k( 135) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0026667 k( 136) = ( 0.2125000 0.2125000 0.4250000), wk = 0.0026667 k( 137) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0026667 k( 138) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0026667 k( 139) = ( 0.1937500 0.1937500 0.3875000), wk = 0.0026667 k( 140) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0026667 k( 141) = ( 0.1812500 0.1812500 0.3625000), wk = 0.0026667 k( 142) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0026667 k( 143) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0026667 k( 144) = ( 0.1625000 0.1625000 0.3250000), wk = 0.0026667 k( 145) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0026667 k( 146) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0026667 k( 147) = ( 0.1437500 0.1437500 0.2875000), wk = 0.0026667 k( 148) = ( 0.1375000 0.1375000 0.2750000), wk = 0.0026667 k( 149) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0026667 k( 150) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0026667 k( 151) = ( 0.1187500 0.1187500 0.2375000), wk = 0.0026667 k( 152) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0026667 k( 153) = ( 0.1062500 0.1062500 0.2125000), wk = 0.0026667 k( 154) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0026667 k( 155) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0026667 k( 156) = ( 0.0875000 0.0875000 0.1750000), wk = 0.0026667 k( 157) = ( 0.0812500 0.0812500 0.1625000), wk = 0.0026667 k( 158) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0026667 k( 159) = ( 0.0687500 0.0687500 0.1375000), wk = 0.0026667 k( 160) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0026667 k( 161) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0026667 k( 162) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0026667 k( 163) = ( 0.0437500 0.0437500 0.0875000), wk = 0.0026667 k( 164) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0026667 k( 165) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0026667 k( 166) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0026667 k( 167) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0026667 k( 168) = ( 0.0125000 0.0125000 0.0250000), wk = 0.0026667 k( 169) = ( 0.0062500 0.0062500 0.0125000), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026667 k( 173) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026667 k( 174) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026667 k( 175) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026667 k( 176) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026667 k( 177) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026667 k( 178) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026667 k( 179) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026667 k( 180) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026667 k( 181) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026667 k( 182) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026667 k( 183) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026667 k( 184) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026667 k( 185) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026667 k( 186) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026667 k( 187) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026667 k( 188) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026667 k( 189) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026667 k( 190) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026667 k( 191) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026667 k( 192) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026667 k( 193) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026667 k( 194) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026667 k( 195) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026667 k( 196) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026667 k( 197) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026667 k( 198) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026667 k( 199) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026667 k( 200) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026667 k( 201) = ( 0.3061224 0.3061225 0.3061224), wk = 0.0026667 k( 202) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026667 k( 203) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026667 k( 204) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026667 k( 205) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026667 k( 206) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026667 k( 207) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026667 k( 208) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026667 k( 209) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026667 k( 210) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026667 k( 211) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026667 k( 212) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0026667 k( 213) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026667 k( 214) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026667 k( 215) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026667 k( 216) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026667 k( 217) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026667 k( 218) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026667 k( 219) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026667 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 222) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026667 k( 223) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026667 k( 224) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026667 k( 225) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026667 k( 226) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026667 k( 227) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026667 k( 228) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026667 k( 229) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026667 k( 230) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026667 k( 231) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026667 k( 232) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026667 k( 233) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026667 k( 234) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026667 k( 235) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026667 k( 236) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026667 k( 237) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026667 k( 238) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026667 k( 239) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026667 k( 240) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026667 k( 241) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026667 k( 242) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026667 k( 243) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026667 k( 244) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026667 k( 245) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026667 k( 246) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026667 k( 247) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026667 k( 248) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026667 k( 249) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026667 k( 250) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026667 k( 251) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026667 k( 252) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026667 k( 253) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026667 k( 254) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026667 k( 255) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026667 k( 256) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 257) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 258) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026667 k( 259) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026667 k( 260) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026667 k( 261) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026667 k( 262) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026667 k( 263) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026667 k( 264) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026667 k( 265) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026667 k( 266) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026667 k( 267) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026667 k( 268) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026667 k( 269) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026667 k( 270) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026667 k( 271) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026667 k( 272) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026667 k( 273) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026667 k( 274) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026667 k( 275) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026667 k( 276) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026667 k( 277) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 278) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 279) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026667 k( 280) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026667 k( 281) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026667 k( 282) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026667 k( 283) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026667 k( 284) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026667 k( 285) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026667 k( 286) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026667 k( 287) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026667 k( 288) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026667 k( 289) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026667 k( 290) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026667 k( 291) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026667 k( 292) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026667 k( 293) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026667 k( 294) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026667 k( 295) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026667 k( 296) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026667 k( 297) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026667 k( 298) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026667 k( 299) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026667 k( 300) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026667 k( 301) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026667 k( 302) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026667 k( 303) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026667 k( 304) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026667 k( 305) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026667 k( 306) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026667 k( 307) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026667 k( 308) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026667 k( 309) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026667 k( 310) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026667 k( 311) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026667 k( 312) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026667 k( 313) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026667 k( 314) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026667 k( 315) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026667 k( 316) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026667 k( 317) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026667 k( 318) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 319) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 320) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026667 k( 321) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026667 k( 322) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026667 k( 323) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026667 k( 324) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026667 k( 325) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026667 k( 326) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026667 k( 327) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026667 k( 328) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026667 k( 329) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026667 k( 330) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026667 k( 331) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026667 k( 332) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026667 k( 333) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026667 k( 334) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026667 k( 335) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026667 k( 336) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026667 k( 337) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026667 k( 338) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026667 k( 339) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026667 k( 340) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026667 k( 341) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026667 k( 342) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026667 k( 343) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026667 k( 344) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026667 k( 345) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026667 k( 346) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026667 k( 347) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026667 k( 348) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026667 k( 349) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026667 k( 350) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026667 k( 351) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026667 k( 352) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026667 k( 353) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026667 k( 354) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 355) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 356) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026667 k( 357) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026667 k( 358) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026667 k( 359) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026667 k( 360) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026667 k( 361) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026667 k( 362) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026667 k( 363) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026667 k( 364) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026667 k( 365) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026667 k( 366) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026667 k( 367) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026667 k( 368) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026667 k( 369) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026667 k( 370) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026667 k( 371) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026667 k( 372) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026667 k( 373) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026667 k( 374) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026667 k( 375) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 Dense grid: 80251 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 80, 34) NL pseudopotentials 0.07 Mb ( 40, 116) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2230) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 80, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) The potential is recalculated from file : ./CdGeP2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.4 secs Computing kpt #: 13 total cpu time spent up to now is 5.6 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.0 secs Computing kpt #: 17 total cpu time spent up to now is 6.1 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.7 secs Computing kpt #: 22 total cpu time spent up to now is 6.9 secs Computing kpt #: 23 total cpu time spent up to now is 7.0 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.3 secs Computing kpt #: 26 total cpu time spent up to now is 7.5 secs Computing kpt #: 27 total cpu time spent up to now is 7.7 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 30 total cpu time spent up to now is 8.1 secs Computing kpt #: 31 total cpu time spent up to now is 8.3 secs Computing kpt #: 32 total cpu time spent up to now is 8.5 secs Computing kpt #: 33 total cpu time spent up to now is 8.7 secs Computing kpt #: 34 total cpu time spent up to now is 9.0 secs Computing kpt #: 35 total cpu time spent up to now is 9.3 secs Computing kpt #: 36 total cpu time spent up to now is 9.6 secs Computing kpt #: 37 total cpu time spent up to now is 9.8 secs Computing kpt #: 38 total cpu time spent up to now is 10.1 secs Computing kpt #: 39 total cpu time spent up to now is 10.3 secs Computing kpt #: 40 total cpu time spent up to now is 10.5 secs Computing kpt #: 41 total cpu time spent up to now is 10.7 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.2 secs Computing kpt #: 44 total cpu time spent up to now is 11.4 secs Computing kpt #: 45 total cpu time spent up to now is 11.6 secs Computing kpt #: 46 total cpu time spent up to now is 11.8 secs Computing kpt #: 47 total cpu time spent up to now is 12.0 secs Computing kpt #: 48 total cpu time spent up to now is 12.3 secs Computing kpt #: 49 total cpu time spent up to now is 12.5 secs Computing kpt #: 50 total cpu time spent up to now is 12.7 secs Computing kpt #: 51 total cpu time spent up to now is 12.9 secs Computing kpt #: 52 total cpu time spent up to now is 13.2 secs Computing kpt #: 53 total cpu time spent up to now is 13.4 secs Computing kpt #: 54 total cpu time spent up to now is 13.6 secs Computing kpt #: 55 total cpu time spent up to now is 13.9 secs Computing kpt #: 56 total cpu time spent up to now is 14.1 secs Computing kpt #: 57 total cpu time spent up to now is 14.3 secs Computing kpt #: 58 total cpu time spent up to now is 14.5 secs Computing kpt #: 59 total cpu time spent up to now is 14.8 secs Computing kpt #: 60 total cpu time spent up to now is 15.0 secs Computing kpt #: 61 total cpu time spent up to now is 15.2 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.8 secs Computing kpt #: 64 total cpu time spent up to now is 16.0 secs Computing kpt #: 65 total cpu time spent up to now is 16.2 secs Computing kpt #: 66 total cpu time spent up to now is 16.4 secs Computing kpt #: 67 total cpu time spent up to now is 16.6 secs Computing kpt #: 68 total cpu time spent up to now is 16.7 secs Computing kpt #: 69 total cpu time spent up to now is 16.9 secs Computing kpt #: 70 total cpu time spent up to now is 17.1 secs Computing kpt #: 71 total cpu time spent up to now is 17.3 secs Computing kpt #: 72 total cpu time spent up to now is 17.5 secs Computing kpt #: 73 total cpu time spent up to now is 17.6 secs Computing kpt #: 74 total cpu time spent up to now is 17.8 secs Computing kpt #: 75 total cpu time spent up to now is 18.0 secs Computing kpt #: 76 total cpu time spent up to now is 18.1 secs Computing kpt #: 77 total cpu time spent up to now is 18.3 secs Computing kpt #: 78 total cpu time spent up to now is 18.5 secs Computing kpt #: 79 total cpu time spent up to now is 18.6 secs Computing kpt #: 80 total cpu time spent up to now is 18.8 secs Computing kpt #: 81 total cpu time spent up to now is 19.0 secs Computing kpt #: 82 total cpu time spent up to now is 19.1 secs Computing kpt #: 83 total cpu time spent up to now is 19.3 secs Computing kpt #: 84 total cpu time spent up to now is 19.5 secs Computing kpt #: 85 total cpu time spent up to now is 19.6 secs Computing kpt #: 86 total cpu time spent up to now is 19.8 secs Computing kpt #: 87 total cpu time spent up to now is 20.0 secs Computing kpt #: 88 total cpu time spent up to now is 20.1 secs Computing kpt #: 89 total cpu time spent up to now is 20.3 secs Computing kpt #: 90 total cpu time spent up to now is 20.5 secs Computing kpt #: 91 total cpu time spent up to now is 20.6 secs Computing kpt #: 92 total cpu time spent up to now is 20.8 secs Computing kpt #: 93 total cpu time spent up to now is 21.0 secs Computing kpt #: 94 total cpu time spent up to now is 21.1 secs Computing kpt #: 95 total cpu time spent up to now is 21.3 secs Computing kpt #: 96 total cpu time spent up to now is 21.5 secs Computing kpt #: 97 total cpu time spent up to now is 21.7 secs Computing kpt #: 98 total cpu time spent up to now is 21.9 secs Computing kpt #: 99 total cpu time spent up to now is 22.0 secs Computing kpt #: 100 total cpu time spent up to now is 22.2 secs Computing kpt #: 101 total cpu time spent up to now is 22.4 secs Computing kpt #: 102 total cpu time spent up to now is 22.6 secs Computing kpt #: 103 total cpu time spent up to now is 22.7 secs Computing kpt #: 104 total cpu time spent up to now is 22.9 secs Computing kpt #: 105 total cpu time spent up to now is 23.1 secs Computing kpt #: 106 total cpu time spent up to now is 23.3 secs Computing kpt #: 107 total cpu time spent up to now is 23.5 secs Computing kpt #: 108 total cpu time spent up to now is 23.7 secs Computing kpt #: 109 total cpu time spent up to now is 23.9 secs Computing kpt #: 110 total cpu time spent up to now is 24.1 secs Computing kpt #: 111 total cpu time spent up to now is 24.3 secs Computing kpt #: 112 total cpu time spent up to now is 24.5 secs Computing kpt #: 113 total cpu time spent up to now is 24.7 secs Computing kpt #: 114 total cpu time spent up to now is 24.9 secs Computing kpt #: 115 total cpu time spent up to now is 25.1 secs Computing kpt #: 116 total cpu time spent up to now is 25.3 secs Computing kpt #: 117 total cpu time spent up to now is 25.5 secs Computing kpt #: 118 total cpu time spent up to now is 25.7 secs Computing kpt #: 119 total cpu time spent up to now is 25.9 secs Computing kpt #: 120 total cpu time spent up to now is 26.1 secs Computing kpt #: 121 total cpu time spent up to now is 26.3 secs Computing kpt #: 122 total cpu time spent up to now is 26.5 secs Computing kpt #: 123 total cpu time spent up to now is 26.7 secs Computing kpt #: 124 total cpu time spent up to now is 26.9 secs Computing kpt #: 125 total cpu time spent up to now is 27.1 secs Computing kpt #: 126 total cpu time spent up to now is 27.3 secs Computing kpt #: 127 total cpu time spent up to now is 27.5 secs Computing kpt #: 128 total cpu time spent up to now is 27.7 secs Computing kpt #: 129 total cpu time spent up to now is 27.8 secs Computing kpt #: 130 total cpu time spent up to now is 28.0 secs Computing kpt #: 131 total cpu time spent up to now is 28.2 secs Computing kpt #: 132 total cpu time spent up to now is 28.4 secs Computing kpt #: 133 total cpu time spent up to now is 28.6 secs Computing kpt #: 134 total cpu time spent up to now is 28.8 secs Computing kpt #: 135 total cpu time spent up to now is 29.0 secs Computing kpt #: 136 total cpu time spent up to now is 29.2 secs Computing kpt #: 137 total cpu time spent up to now is 29.4 secs Computing kpt #: 138 total cpu time spent up to now is 29.6 secs Computing kpt #: 139 total cpu time spent up to now is 29.8 secs Computing kpt #: 140 total cpu time spent up to now is 29.9 secs Computing kpt #: 141 total cpu time spent up to now is 30.1 secs Computing kpt #: 142 total cpu time spent up to now is 30.3 secs Computing kpt #: 143 total cpu time spent up to now is 30.4 secs Computing kpt #: 144 total cpu time spent up to now is 30.6 secs Computing kpt #: 145 total cpu time spent up to now is 30.8 secs Computing kpt #: 146 total cpu time spent up to now is 30.9 secs Computing kpt #: 147 total cpu time spent up to now is 31.1 secs Computing kpt #: 148 total cpu time spent up to now is 31.3 secs Computing kpt #: 149 total cpu time spent up to now is 31.4 secs Computing kpt #: 150 total cpu time spent up to now is 31.6 secs Computing kpt #: 151 total cpu time spent up to now is 31.7 secs Computing kpt #: 152 total cpu time spent up to now is 31.9 secs Computing kpt #: 153 total cpu time spent up to now is 32.0 secs Computing kpt #: 154 total cpu time spent up to now is 32.2 secs Computing kpt #: 155 total cpu time spent up to now is 32.3 secs Computing kpt #: 156 total cpu time spent up to now is 32.4 secs Computing kpt #: 157 total cpu time spent up to now is 32.6 secs Computing kpt #: 158 total cpu time spent up to now is 32.7 secs Computing kpt #: 159 total cpu time spent up to now is 32.9 secs Computing kpt #: 160 total cpu time spent up to now is 33.0 secs Computing kpt #: 161 total cpu time spent up to now is 33.1 secs Computing kpt #: 162 total cpu time spent up to now is 33.3 secs Computing kpt #: 163 total cpu time spent up to now is 33.4 secs Computing kpt #: 164 total cpu time spent up to now is 33.6 secs Computing kpt #: 165 total cpu time spent up to now is 33.7 secs Computing kpt #: 166 total cpu time spent up to now is 33.8 secs Computing kpt #: 167 total cpu time spent up to now is 34.0 secs Computing kpt #: 168 total cpu time spent up to now is 34.1 secs Computing kpt #: 169 total cpu time spent up to now is 34.2 secs Computing kpt #: 170 total cpu time spent up to now is 34.4 secs Computing kpt #: 171 total cpu time spent up to now is 34.5 secs Computing kpt #: 172 total cpu time spent up to now is 34.6 secs Computing kpt #: 173 total cpu time spent up to now is 34.8 secs Computing kpt #: 174 total cpu time spent up to now is 34.9 secs Computing kpt #: 175 total cpu time spent up to now is 35.0 secs Computing kpt #: 176 total cpu time spent up to now is 35.2 secs Computing kpt #: 177 total cpu time spent up to now is 35.3 secs Computing kpt #: 178 total cpu time spent up to now is 35.4 secs Computing kpt #: 179 total cpu time spent up to now is 35.6 secs Computing kpt #: 180 total cpu time spent up to now is 35.7 secs Computing kpt #: 181 total cpu time spent up to now is 35.9 secs Computing kpt #: 182 total cpu time spent up to now is 36.0 secs Computing kpt #: 183 total cpu time spent up to now is 36.1 secs Computing kpt #: 184 total cpu time spent up to now is 36.3 secs Computing kpt #: 185 total cpu time spent up to now is 36.4 secs Computing kpt #: 186 total cpu time spent up to now is 36.6 secs Computing kpt #: 187 total cpu time spent up to now is 36.7 secs Computing kpt #: 188 total cpu time spent up to now is 36.9 secs Computing kpt #: 189 total cpu time spent up to now is 37.0 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 37.3 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 37.7 secs Computing kpt #: 195 total cpu time spent up to now is 37.9 secs Computing kpt #: 196 total cpu time spent up to now is 38.0 secs Computing kpt #: 197 total cpu time spent up to now is 38.2 secs Computing kpt #: 198 total cpu time spent up to now is 38.3 secs Computing kpt #: 199 total cpu time spent up to now is 38.5 secs Computing kpt #: 200 total cpu time spent up to now is 38.7 secs Computing kpt #: 201 total cpu time spent up to now is 38.8 secs Computing kpt #: 202 total cpu time spent up to now is 39.0 secs Computing kpt #: 203 total cpu time spent up to now is 39.2 secs Computing kpt #: 204 total cpu time spent up to now is 39.3 secs Computing kpt #: 205 total cpu time spent up to now is 39.5 secs Computing kpt #: 206 total cpu time spent up to now is 39.7 secs Computing kpt #: 207 total cpu time spent up to now is 39.9 secs Computing kpt #: 208 total cpu time spent up to now is 40.1 secs Computing kpt #: 209 total cpu time spent up to now is 40.3 secs Computing kpt #: 210 total cpu time spent up to now is 40.5 secs Computing kpt #: 211 total cpu time spent up to now is 40.7 secs Computing kpt #: 212 total cpu time spent up to now is 40.9 secs Computing kpt #: 213 total cpu time spent up to now is 41.0 secs Computing kpt #: 214 total cpu time spent up to now is 41.2 secs Computing kpt #: 215 total cpu time spent up to now is 41.4 secs Computing kpt #: 216 total cpu time spent up to now is 41.5 secs Computing kpt #: 217 total cpu time spent up to now is 41.7 secs Computing kpt #: 218 total cpu time spent up to now is 41.9 secs Computing kpt #: 219 total cpu time spent up to now is 42.1 secs Computing kpt #: 220 total cpu time spent up to now is 42.3 secs Computing kpt #: 221 total cpu time spent up to now is 42.5 secs Computing kpt #: 222 total cpu time spent up to now is 42.7 secs Computing kpt #: 223 total cpu time spent up to now is 42.9 secs Computing kpt #: 224 total cpu time spent up to now is 43.0 secs Computing kpt #: 225 total cpu time spent up to now is 43.2 secs Computing kpt #: 226 total cpu time spent up to now is 43.4 secs Computing kpt #: 227 total cpu time spent up to now is 43.6 secs Computing kpt #: 228 total cpu time spent up to now is 43.7 secs Computing kpt #: 229 total cpu time spent up to now is 43.9 secs Computing kpt #: 230 total cpu time spent up to now is 44.1 secs Computing kpt #: 231 total cpu time spent up to now is 44.3 secs Computing kpt #: 232 total cpu time spent up to now is 44.4 secs Computing kpt #: 233 total cpu time spent up to now is 44.6 secs Computing kpt #: 234 total cpu time spent up to now is 44.8 secs Computing kpt #: 235 total cpu time spent up to now is 45.0 secs Computing kpt #: 236 total cpu time spent up to now is 45.1 secs Computing kpt #: 237 total cpu time spent up to now is 45.3 secs Computing kpt #: 238 total cpu time spent up to now is 45.5 secs Computing kpt #: 239 total cpu time spent up to now is 45.6 secs Computing kpt #: 240 total cpu time spent up to now is 45.8 secs Computing kpt #: 241 total cpu time spent up to now is 46.0 secs Computing kpt #: 242 total cpu time spent up to now is 46.2 secs Computing kpt #: 243 total cpu time spent up to now is 46.4 secs Computing kpt #: 244 total cpu time spent up to now is 46.5 secs Computing kpt #: 245 total cpu time spent up to now is 46.7 secs Computing kpt #: 246 total cpu time spent up to now is 46.9 secs Computing kpt #: 247 total cpu time spent up to now is 47.1 secs Computing kpt #: 248 total cpu time spent up to now is 47.3 secs Computing kpt #: 249 total cpu time spent up to now is 47.5 secs Computing kpt #: 250 total cpu time spent up to now is 47.7 secs Computing kpt #: 251 total cpu time spent up to now is 47.9 secs Computing kpt #: 252 total cpu time spent up to now is 48.1 secs Computing kpt #: 253 total cpu time spent up to now is 48.3 secs Computing kpt #: 254 total cpu time spent up to now is 48.5 secs Computing kpt #: 255 total cpu time spent up to now is 48.7 secs Computing kpt #: 256 total cpu time spent up to now is 48.8 secs Computing kpt #: 257 total cpu time spent up to now is 49.0 secs Computing kpt #: 258 total cpu time spent up to now is 49.2 secs Computing kpt #: 259 total cpu time spent up to now is 49.4 secs Computing kpt #: 260 total cpu time spent up to now is 49.6 secs Computing kpt #: 261 total cpu time spent up to now is 50.4 secs Computing kpt #: 262 total cpu time spent up to now is 50.5 secs Computing kpt #: 263 total cpu time spent up to now is 50.7 secs Computing kpt #: 264 total cpu time spent up to now is 50.9 secs Computing kpt #: 265 total cpu time spent up to now is 51.1 secs Computing kpt #: 266 total cpu time spent up to now is 51.2 secs Computing kpt #: 267 total cpu time spent up to now is 51.4 secs Computing kpt #: 268 total cpu time spent up to now is 51.6 secs Computing kpt #: 269 total cpu time spent up to now is 51.8 secs Computing kpt #: 270 total cpu time spent up to now is 51.9 secs Computing kpt #: 271 total cpu time spent up to now is 52.1 secs Computing kpt #: 272 total cpu time spent up to now is 52.3 secs Computing kpt #: 273 total cpu time spent up to now is 52.4 secs Computing kpt #: 274 total cpu time spent up to now is 52.6 secs Computing kpt #: 275 total cpu time spent up to now is 52.8 secs Computing kpt #: 276 total cpu time spent up to now is 52.9 secs Computing kpt #: 277 total cpu time spent up to now is 53.1 secs Computing kpt #: 278 total cpu time spent up to now is 53.3 secs Computing kpt #: 279 total cpu time spent up to now is 53.4 secs Computing kpt #: 280 total cpu time spent up to now is 53.6 secs Computing kpt #: 281 total cpu time spent up to now is 53.8 secs Computing kpt #: 282 total cpu time spent up to now is 53.9 secs Computing kpt #: 283 total cpu time spent up to now is 54.1 secs Computing kpt #: 284 total cpu time spent up to now is 54.3 secs Computing kpt #: 285 total cpu time spent up to now is 54.4 secs Computing kpt #: 286 total cpu time spent up to now is 54.6 secs Computing kpt #: 287 total cpu time spent up to now is 54.8 secs Computing kpt #: 288 total cpu time spent up to now is 55.0 secs Computing kpt #: 289 total cpu time spent up to now is 55.1 secs Computing kpt #: 290 total cpu time spent up to now is 55.3 secs Computing kpt #: 291 total cpu time spent up to now is 55.5 secs Computing kpt #: 292 total cpu time spent up to now is 55.6 secs Computing kpt #: 293 total cpu time spent up to now is 55.8 secs Computing kpt #: 294 total cpu time spent up to now is 56.0 secs Computing kpt #: 295 total cpu time spent up to now is 56.2 secs Computing kpt #: 296 total cpu time spent up to now is 56.3 secs Computing kpt #: 297 total cpu time spent up to now is 56.5 secs Computing kpt #: 298 total cpu time spent up to now is 56.7 secs Computing kpt #: 299 total cpu time spent up to now is 56.8 secs Computing kpt #: 300 total cpu time spent up to now is 57.0 secs Computing kpt #: 301 total cpu time spent up to now is 57.2 secs Computing kpt #: 302 total cpu time spent up to now is 57.4 secs Computing kpt #: 303 total cpu time spent up to now is 57.5 secs Computing kpt #: 304 total cpu time spent up to now is 57.7 secs Computing kpt #: 305 total cpu time spent up to now is 57.9 secs Computing kpt #: 306 total cpu time spent up to now is 58.0 secs Computing kpt #: 307 total cpu time spent up to now is 58.2 secs Computing kpt #: 308 total cpu time spent up to now is 58.4 secs Computing kpt #: 309 total cpu time spent up to now is 58.6 secs Computing kpt #: 310 total cpu time spent up to now is 58.7 secs Computing kpt #: 311 total cpu time spent up to now is 58.9 secs Computing kpt #: 312 total cpu time spent up to now is 59.1 secs Computing kpt #: 313 total cpu time spent up to now is 59.3 secs Computing kpt #: 314 total cpu time spent up to now is 59.4 secs Computing kpt #: 315 total cpu time spent up to now is 59.6 secs Computing kpt #: 316 total cpu time spent up to now is 59.8 secs Computing kpt #: 317 total cpu time spent up to now is 60.0 secs Computing kpt #: 318 total cpu time spent up to now is 60.2 secs Computing kpt #: 319 total cpu time spent up to now is 60.4 secs Computing kpt #: 320 total cpu time spent up to now is 60.6 secs Computing kpt #: 321 total cpu time spent up to now is 60.8 secs Computing kpt #: 322 total cpu time spent up to now is 61.0 secs Computing kpt #: 323 total cpu time spent up to now is 61.2 secs Computing kpt #: 324 total cpu time spent up to now is 61.4 secs Computing kpt #: 325 total cpu time spent up to now is 61.5 secs Computing kpt #: 326 total cpu time spent up to now is 61.7 secs Computing kpt #: 327 total cpu time spent up to now is 61.9 secs Computing kpt #: 328 total cpu time spent up to now is 62.0 secs Computing kpt #: 329 total cpu time spent up to now is 62.2 secs Computing kpt #: 330 total cpu time spent up to now is 62.4 secs Computing kpt #: 331 total cpu time spent up to now is 62.6 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 63.2 secs Computing kpt #: 336 total cpu time spent up to now is 63.4 secs Computing kpt #: 337 total cpu time spent up to now is 63.6 secs Computing kpt #: 338 total cpu time spent up to now is 63.8 secs Computing kpt #: 339 total cpu time spent up to now is 63.9 secs Computing kpt #: 340 total cpu time spent up to now is 64.1 secs Computing kpt #: 341 total cpu time spent up to now is 64.3 secs Computing kpt #: 342 total cpu time spent up to now is 64.5 secs Computing kpt #: 343 total cpu time spent up to now is 64.7 secs Computing kpt #: 344 total cpu time spent up to now is 64.9 secs Computing kpt #: 345 total cpu time spent up to now is 65.1 secs Computing kpt #: 346 total cpu time spent up to now is 65.3 secs Computing kpt #: 347 total cpu time spent up to now is 65.5 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 66.2 secs Computing kpt #: 352 total cpu time spent up to now is 66.4 secs Computing kpt #: 353 total cpu time spent up to now is 66.6 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 Computing kpt #: 365 total cpu time spent up to now is 68.9 secs Computing kpt #: 366 total cpu time spent up to now is 69.1 secs Computing kpt #: 367 total cpu time spent up to now is 69.4 secs Computing kpt #: 368 total cpu time spent up to now is 69.6 secs Computing kpt #: 369 total cpu time spent up to now is 69.8 secs Computing kpt #: 370 total cpu time spent up to now is 70.0 secs Computing kpt #: 371 total cpu time spent up to now is 70.3 secs Computing kpt #: 372 total cpu time spent up to now is 70.5 secs Computing kpt #: 373 total cpu time spent up to now is 70.8 secs Computing kpt #: 374 total cpu time spent up to now is 71.0 secs Computing kpt #: 375 total cpu time spent up to now is 71.2 secs ethr = 3.85E-08, avg # of iterations = 16.4 total cpu time spent up to now is 71.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -0.0666 -0.0666 6.6592 6.6592 6.6592 6.6592 7.0154 7.0154 7.9192 7.9192 7.9192 7.9192 11.0697 11.0697 14.7963 14.7963 15.0480 15.0480 15.0480 15.0480 15.6704 15.6704 15.6704 15.6704 15.7769 15.7769 16.8472 16.8472 17.7217 17.7217 18.1091 18.1091 18.1091 18.1091 k = 0.0088-0.0051 0.0072 ( 1211 PWs) bands (ev): -0.0651 -0.0651 6.6582 6.6582 6.6595 6.6595 7.0149 7.0149 7.9183 7.9183 7.9193 7.9193 11.0709 11.0709 14.7812 14.7812 15.0280 15.0280 15.0292 15.0292 15.6784 15.6784 15.6853 15.6853 15.7878 15.7878 16.8643 16.8643 17.7229 17.7229 18.1021 18.1021 18.1171 18.1171 k = 0.0175-0.0101 0.0143 ( 1199 PWs) bands (ev): -0.0607 -0.0607 6.6551 6.6551 6.6602 6.6602 7.0134 7.0134 7.9157 7.9157 7.9194 7.9194 11.0745 11.0745 14.7377 14.7377 14.9727 14.9727 14.9767 14.9767 15.6974 15.6974 15.7256 15.7256 15.8205 15.8205 16.9142 16.9142 17.7231 17.7231 18.0849 18.0849 18.1411 18.1411 k = 0.0263-0.0152 0.0215 ( 1195 PWs) bands (ev): -0.0534 -0.0534 6.6498 6.6498 6.6613 6.6613 7.0110 7.0110 7.9112 7.9112 7.9198 7.9198 11.0803 11.0803 14.6707 14.6707 14.8922 14.8922 14.8988 14.8988 15.7208 15.7208 15.7826 15.7826 15.8722 15.8722 16.9927 16.9927 17.7113 17.7113 18.0700 18.0700 18.1806 18.1806 k = 0.0351-0.0203 0.0286 ( 1195 PWs) bands (ev): -0.0431 -0.0431 6.6422 6.6422 6.6630 6.6630 7.0079 7.0079 7.9050 7.9050 7.9203 7.9203 11.0883 11.0883 14.5857 14.5857 14.7950 14.7950 14.8031 14.8031 15.7472 15.7472 15.8487 15.8487 15.9359 15.9359 17.0947 17.0947 17.6711 17.6711 18.0756 18.0756 18.2353 18.2353 k = 0.0439-0.0253 0.0358 ( 1191 PWs) bands (ev): -0.0299 -0.0299 6.6321 6.6321 6.6651 6.6651 7.0044 7.0044 7.8971 7.8971 7.9209 7.9209 11.0984 11.0984 14.4876 14.4876 14.6868 14.6868 14.6950 14.6950 15.7778 15.7778 15.9189 15.9189 16.0056 16.0056 17.2152 17.2152 17.5947 17.5947 18.1119 18.1119 18.3044 18.3044 k = 0.0526-0.0304 0.0430 ( 1191 PWs) bands (ev): -0.0138 -0.0138 6.6195 6.6195 6.6677 6.6677 7.0008 7.0008 7.8873 7.8873 7.9218 7.9218 11.1105 11.1105 14.3799 14.3799 14.5711 14.5711 14.5784 14.5784 15.8134 15.8134 15.9906 15.9906 16.0776 16.0776 17.3483 17.3483 17.4889 17.4889 18.1763 18.1763 18.3872 18.3872 k = 0.0614-0.0355 0.0501 ( 1191 PWs) bands (ev): 0.0053 0.0053 6.6041 6.6041 6.6707 6.6707 6.9973 6.9973 7.8757 7.8757 7.9229 7.9229 11.1244 11.1244 14.2654 14.2654 14.4501 14.4501 14.4561 14.4561 15.8545 15.8545 16.0622 16.0622 16.1502 16.1502 17.3505 17.3505 17.5023 17.5023 18.2622 18.2622 18.4827 18.4827 k = 0.0702-0.0405 0.0573 ( 1199 PWs) bands (ev): 0.0273 0.0273 6.5859 6.5859 6.6743 6.6743 6.9943 6.9943 7.8624 7.8624 7.9242 7.9242 11.1399 11.1399 14.1459 14.1459 14.3255 14.3255 14.3301 14.3301 15.9013 15.9013 16.1331 16.1331 16.2224 16.2224 17.2051 17.2051 17.6556 17.6556 18.3652 18.3652 18.5900 18.5900 k = 0.0789-0.0456 0.0645 ( 1199 PWs) bands (ev): 0.0521 0.0521 6.5647 6.5647 6.6783 6.6783 6.9919 6.9919 7.8472 7.8472 7.9258 7.9258 11.1569 11.1569 14.0226 14.0226 14.1981 14.1981 14.2020 14.2020 15.9538 15.9538 16.2031 16.2031 16.2942 16.2942 17.0461 17.0461 17.8177 17.8177 18.4820 18.4820 18.7081 18.7081 k = 0.0877-0.0506 0.0716 ( 1195 PWs) bands (ev): 0.0799 0.0799 6.5406 6.5406 6.6828 6.6828 6.9905 6.9905 7.8301 7.8301 7.9277 7.9277 11.1751 11.1751 13.8964 13.8964 14.0689 14.0689 14.0728 14.0728 16.0122 16.0122 16.2720 16.2720 16.3656 16.3656 16.8786 16.8786 17.9854 17.9854 18.6106 18.6106 18.8360 18.8360 k = 0.0965-0.0557 0.0788 ( 1195 PWs) bands (ev): 0.1106 0.1106 6.5136 6.5136 6.6878 6.6878 6.9901 6.9901 7.8113 7.8113 7.9299 7.9299 11.1944 11.1944 13.7681 13.7681 13.9383 13.9383 13.9433 13.9433 16.0764 16.0764 16.3390 16.3390 16.4368 16.4368 16.7066 16.7066 18.1576 18.1576 18.7494 18.7494 18.9728 18.9728 k = 0.1053-0.0608 0.0859 ( 1195 PWs) bands (ev): 0.1442 0.1442 6.4839 6.4839 6.6933 6.6933 6.9909 6.9909 7.7906 7.7906 7.9324 7.9324 11.2145 11.2145 13.6381 13.6381 13.8069 13.8069 13.8140 13.8140 16.1464 16.1464 16.3952 16.3952 16.5082 16.5082 16.5412 16.5412 18.3332 18.3332 18.8970 18.8970 19.1176 19.1176 k = 0.1140-0.0658 0.0931 ( 1179 PWs) bands (ev): 0.1807 0.1807 6.4516 6.4516 6.6992 6.6992 6.9929 6.9929 7.7681 7.7681 7.9352 7.9352 11.2354 11.2354 13.5069 13.5069 13.6750 13.6750 13.6853 13.6853 16.2221 16.2221 16.3224 16.3224 16.5030 16.5030 16.5802 16.5802 18.5114 18.5114 19.0524 19.0524 19.2696 19.2696 k = 0.1228-0.0709 0.1003 ( 1179 PWs) bands (ev): 0.2200 0.2200 6.4169 6.4169 6.7057 6.7057 6.9962 6.9962 7.7438 7.7438 7.9384 7.9384 11.2568 11.2568 13.3748 13.3748 13.5430 13.5430 13.5573 13.5573 16.1495 16.1495 16.3035 16.3035 16.5649 16.5649 16.6530 16.6530 18.6916 18.6916 19.2147 19.2147 19.4282 19.4282 k = 0.1316-0.0760 0.1074 ( 1179 PWs) bands (ev): 0.2622 0.2622 6.3801 6.3801 6.7125 6.7125 7.0007 7.0007 7.7176 7.7176 7.9419 7.9419 11.2785 11.2785 13.2422 13.2422 13.4111 13.4111 13.4300 13.4300 15.9699 15.9699 16.3904 16.3904 16.6350 16.6350 16.7269 16.7269 18.8731 18.8731 19.3831 19.3831 19.5927 19.5927 k = 0.1404-0.0810 0.1146 ( 1179 PWs) bands (ev): 0.3073 0.3073 6.3414 6.3414 6.7198 6.7198 7.0065 7.0065 7.6896 7.6896 7.9457 7.9457 11.3004 11.3004 13.1094 13.1094 13.2795 13.2795 13.3032 13.3032 15.7905 15.7905 16.4828 16.4828 16.7080 16.7080 16.8023 16.8023 19.0556 19.0556 19.5568 19.5568 19.7626 19.7626 k = 0.1491-0.0861 0.1218 ( 1171 PWs) bands (ev): 0.3551 0.3551 6.3011 6.3011 6.7274 6.7274 7.0134 7.0134 7.6599 7.6599 7.9499 7.9499 11.3223 11.3223 12.9767 12.9767 13.1485 13.1485 13.1769 13.1769 15.6133 15.6133 16.5806 16.5806 16.7832 16.7832 16.8794 16.8794 19.2384 19.2384 19.7354 19.7354 19.9375 19.9375 k = 0.1579-0.0912 0.1289 ( 1171 PWs) bands (ev): 0.4058 0.4058 6.2594 6.2594 6.7354 6.7354 7.0216 7.0216 7.6285 7.6285 7.9543 7.9543 11.3442 11.3442 12.8441 12.8441 13.0183 13.0183 13.0508 13.0508 15.4394 15.4394 16.6835 16.6835 16.8605 16.8605 16.9583 16.9583 19.4212 19.4212 19.9184 19.9184 20.1169 20.1169 k = 0.1667-0.0962 0.1361 ( 1171 PWs) bands (ev): 0.4593 0.4593 6.2166 6.2166 6.7436 6.7436 7.0309 7.0309 7.5955 7.5955 7.9591 7.9591 11.3658 11.3658 12.7120 12.7120 12.8888 12.8888 12.9246 12.9246 15.2698 15.2698 16.7916 16.7916 16.9400 16.9400 17.0393 17.0393 19.6034 19.6034 20.1053 20.1053 20.3005 20.3005 k = 0.1754-0.1013 0.1432 ( 1171 PWs) bands (ev): 0.5156 0.5156 6.1729 6.1729 6.7519 6.7519 7.0413 7.0413 7.5610 7.5610 7.9641 7.9641 11.3871 11.3871 12.5804 12.5804 12.7604 12.7604 12.7981 12.7981 15.1054 15.1054 16.9046 16.9046 17.0217 17.0217 17.1224 17.1224 19.7845 19.7845 20.2957 20.2957 20.4879 20.4879 k = 0.1842-0.1064 0.1504 ( 1170 PWs) bands (ev): 0.5747 0.5747 6.1284 6.1284 6.7602 6.7602 7.0529 7.0529 7.5250 7.5250 7.9694 7.9694 11.4080 11.4080 12.4495 12.4495 12.6332 12.6332 12.6711 12.6711 14.9469 14.9469 17.0224 17.0224 17.1058 17.1058 17.2078 17.2078 19.9642 19.9642 20.4895 20.4895 20.6790 20.6790 k = 0.1930-0.1114 0.1576 ( 1170 PWs) bands (ev): 0.6365 0.6365 6.0835 6.0835 6.7683 6.7683 7.0655 7.0655 7.4879 7.4879 7.9750 7.9750 11.4284 11.4284 12.3193 12.3193 12.5072 12.5072 12.5435 12.5435 14.7950 14.7950 17.1447 17.1447 17.1923 17.1923 17.2955 17.2955 20.1419 20.1419 20.6863 20.6863 20.8734 20.8734 k = 0.2018-0.1165 0.1647 ( 1170 PWs) bands (ev): 0.7010 0.7010 6.0383 6.0383 6.7759 6.7759 7.0793 7.0793 7.4499 7.4499 7.9808 7.9808 11.4481 11.4481 12.1898 12.1898 12.3825 12.3825 12.4150 12.4150 14.6501 14.6501 17.2715 17.2715 17.2812 17.2812 17.3857 17.3857 20.3173 20.3173 20.8860 20.8860 21.0709 21.0709 k = 0.2105-0.1215 0.1719 ( 1170 PWs) bands (ev): 0.7682 0.7682 5.9930 5.9930 6.7826 6.7826 7.0941 7.0941 7.4114 7.4114 7.9868 7.9868 11.4672 11.4672 12.0610 12.0610 12.2595 12.2595 12.2858 12.2858 14.5128 14.5128 17.3726 17.3726 17.4024 17.4024 17.4784 17.4784 20.4898 20.4898 21.0885 21.0885 21.2715 21.2715 k = 0.2193-0.1266 0.1791 ( 1182 PWs) bands (ev): 0.8382 0.8382 5.9477 5.9477 6.7879 6.7879 7.1099 7.1099 7.3728 7.3728 7.9930 7.9930 11.4853 11.4853 11.9328 11.9328 12.1381 12.1381 12.1560 12.1560 14.3832 14.3832 17.4665 17.4665 17.5367 17.5367 17.5743 17.5743 20.6591 20.6591 21.2937 21.2937 21.4748 21.4748 k = 0.2281-0.1317 0.1862 ( 1178 PWs) bands (ev): 0.9107 0.9107 5.9026 5.9026 6.7909 6.7909 7.1268 7.1268 7.3351 7.3351 7.9995 7.9995 11.5023 11.5023 11.8051 11.8051 12.0189 12.0189 12.0259 12.0259 14.2616 14.2616 17.5628 17.5628 17.6642 17.6642 17.6833 17.6833 20.8248 20.8248 21.5013 21.5013 21.6807 21.6807 k = 0.2368-0.1367 0.1934 ( 1174 PWs) bands (ev): 0.9859 0.9859 5.8578 5.8578 6.7908 6.7908 7.1448 7.1448 7.2990 7.2990 8.0060 8.0060 11.5176 11.5176 11.6779 11.6779 11.8958 11.8958 11.9022 11.9022 14.1480 14.1480 17.6616 17.6616 17.7677 17.7677 17.8223 17.8223 20.9866 20.9866 21.7114 21.7114 21.8890 21.8890 k = 0.2456-0.1418 0.2005 ( 1174 PWs) bands (ev): 1.0638 1.0638 5.8136 5.8136 6.7861 6.7861 7.1637 7.1637 7.2660 7.2660 8.0128 8.0128 11.5296 11.5296 11.5508 11.5508 11.7663 11.7663 11.7899 11.7899 14.0424 14.0424 17.7629 17.7629 17.8704 17.8704 17.9681 17.9681 21.1443 21.1443 21.9238 21.9238 22.0996 22.0996 k = 0.2544-0.1469 0.2077 ( 1174 PWs) bands (ev): 1.1441 1.1441 5.7699 5.7699 6.7753 6.7753 7.1837 7.1837 7.2374 7.2374 8.0196 8.0196 11.4237 11.4237 11.5319 11.5319 11.6379 11.6379 11.6883 11.6883 13.9446 13.9446 17.8665 17.8665 17.9749 17.9749 18.1175 18.1175 21.2977 21.2977 22.1384 22.1384 22.3122 22.3122 k = 0.2632-0.1519 0.2149 ( 1174 PWs) bands (ev): 1.2270 1.2270 5.7270 5.7270 6.7569 6.7569 7.2046 7.2046 7.2148 7.2148 8.0266 8.0266 11.2965 11.2965 11.4977 11.4977 11.5114 11.5114 11.6245 11.6245 13.8543 13.8543 17.9725 17.9725 18.0817 18.0817 18.2700 18.2700 21.4467 21.4467 22.3550 22.3550 22.5266 22.5266 k = 0.2719-0.1570 0.2220 ( 1174 PWs) bands (ev): 1.3124 1.3124 5.6849 5.6849 6.7299 6.7299 7.1992 7.1992 7.2265 7.2265 8.0337 8.0337 11.1692 11.1692 11.3874 11.3874 11.4117 11.4117 11.6135 11.6135 13.7712 13.7712 18.0808 18.0808 18.1906 18.1906 18.4254 18.4254 21.5913 21.5913 22.5734 22.5734 22.7423 22.7423 k = 0.2807-0.1621 0.2292 ( 1182 PWs) bands (ev): 1.4003 1.4003 5.6437 5.6437 6.6938 6.6938 7.1909 7.1909 7.2493 7.2493 8.0409 8.0409 11.0418 11.0418 11.2663 11.2663 11.3096 11.3096 11.6200 11.6200 13.6950 13.6950 18.1913 18.1913 18.3016 18.3016 18.5833 18.5833 21.7315 21.7315 22.7934 22.7934 22.9577 22.9577 k = 0.2895-0.1671 0.2364 ( 1182 PWs) bands (ev): 1.4906 1.4906 5.6036 5.6036 6.6490 6.6490 7.1894 7.1894 7.2731 7.2731 8.0482 8.0482 10.9147 10.9147 11.1484 11.1484 11.2049 11.2049 11.6303 11.6303 13.6252 13.6252 18.3039 18.3039 18.4147 18.4147 18.7434 18.7434 21.8673 21.8673 23.0145 23.0145 23.1176 23.1176 k = 0.2982-0.1722 0.2435 ( 1166 PWs) bands (ev): 1.5832 1.5832 5.5645 5.5645 6.5963 6.5963 7.1939 7.1939 7.2976 7.2976 8.0555 8.0555 10.7884 10.7884 11.0339 11.0339 11.1007 11.1007 11.6416 11.6416 13.5615 13.5615 18.4187 18.4187 18.5297 18.5297 18.9055 18.9055 21.9990 21.9990 23.1476 23.1476 23.2364 23.2364 k = 0.3070-0.1773 0.2507 ( 1166 PWs) bands (ev): 1.6782 1.6782 5.5266 5.5266 6.5366 6.5366 7.2032 7.2032 7.3230 7.3230 8.0630 8.0630 10.6635 10.6635 10.9228 10.9228 10.9979 10.9979 11.6530 11.6530 13.5034 13.5034 18.5353 18.5353 18.6467 18.6467 19.0691 19.0691 22.1265 22.1265 23.1719 23.1719 23.4581 23.4581 k = 0.3158-0.1823 0.2578 ( 1166 PWs) bands (ev): 1.7754 1.7754 5.4900 5.4900 6.4709 6.4709 7.2164 7.2164 7.3491 7.3491 8.0704 8.0704 10.5406 10.5406 10.8152 10.8152 10.8969 10.8969 11.6641 11.6641 13.4506 13.4506 18.6538 18.6538 18.7653 18.7653 19.2340 19.2340 22.2502 22.2502 23.1956 23.1956 23.6787 23.6787 k = 0.3246-0.1874 0.2650 ( 1174 PWs) bands (ev): 1.8748 1.8748 5.4547 5.4547 6.3998 6.3998 7.2327 7.2327 7.3759 7.3759 8.0780 8.0780 10.4204 10.4204 10.7110 10.7110 10.7981 10.7981 11.6748 11.6748 13.4027 13.4027 18.7740 18.7740 18.8855 18.8855 19.3998 19.3998 22.3701 22.3701 23.2191 23.2191 23.8962 23.8962 k = 0.3333-0.1925 0.2722 ( 1174 PWs) bands (ev): 1.9764 1.9764 5.4208 5.4208 6.3239 6.3239 7.2514 7.2514 7.4033 7.4033 8.0856 8.0856 10.3036 10.3036 10.6101 10.6101 10.7015 10.7015 11.6850 11.6850 13.3592 13.3592 18.8958 18.8958 19.0072 19.0072 19.5660 19.5660 22.4865 22.4865 23.2423 23.2423 24.1077 24.1077 k = 0.3421-0.1975 0.2793 ( 1174 PWs) bands (ev): 2.0801 2.0801 5.3883 5.3883 6.2436 6.2436 7.2720 7.2720 7.4311 7.4311 8.0932 8.0932 10.1908 10.1908 10.5125 10.5125 10.6074 10.6074 11.6947 11.6947 13.3199 13.3199 19.0189 19.0189 19.1301 19.1301 19.7322 19.7322 22.5994 22.5994 23.2652 23.2652 24.3080 24.3080 k = 0.3509-0.2026 0.2865 ( 1170 PWs) bands (ev): 2.1857 2.1857 5.3573 5.3573 6.1591 6.1591 7.2940 7.2940 7.4593 7.4593 8.1010 8.1010 10.0826 10.0826 10.4182 10.4182 10.5159 10.5159 11.7039 11.7039 13.2844 13.2844 19.1433 19.1433 19.2540 19.2540 19.8979 19.8979 22.7091 22.7091 23.2878 23.2878 24.4875 24.4875 k = 0.3596-0.2076 0.2937 ( 1170 PWs) bands (ev): 2.2933 2.2933 5.3278 5.3278 6.0707 6.0707 7.3172 7.3172 7.4878 7.4878 8.1088 8.1088 9.9794 9.9794 10.3272 10.3272 10.4272 10.4272 11.7125 11.7125 13.2524 13.2524 19.2685 19.2685 19.3787 19.3787 20.0625 20.0625 22.8155 22.8155 23.3099 23.3099 24.6301 24.6301 k = 0.3684-0.2127 0.3008 ( 1162 PWs) bands (ev): 2.4027 2.4027 5.3000 5.3000 5.9786 5.9786 7.3412 7.3412 7.5164 7.5164 8.1167 8.1167 9.8817 9.8817 10.2396 10.2396 10.3413 10.3413 11.7206 11.7206 13.2236 13.2236 19.3944 19.3944 19.5039 19.5039 20.2254 20.2254 22.9187 22.9187 23.3314 23.3314 24.7135 24.7135 k = 0.3772-0.2178 0.3080 ( 1162 PWs) bands (ev): 2.5138 2.5138 5.2737 5.2737 5.8831 5.8831 7.3657 7.3657 7.5448 7.5448 8.1247 8.1247 9.7899 9.7899 10.1555 10.1555 10.2586 10.2586 11.7282 11.7282 13.1978 13.1978 19.5206 19.5206 19.6291 19.6291 20.3859 20.3859 23.0186 23.0186 23.3523 23.3523 24.7229 24.7229 k = 0.3860-0.2228 0.3151 ( 1170 PWs) bands (ev): 2.6264 2.6264 5.2491 5.2491 5.7843 5.7843 7.3904 7.3904 7.5729 7.5729 8.1328 8.1328 9.7042 9.7042 10.0750 10.0750 10.1793 10.1793 11.7352 11.7352 13.1748 13.1748 19.6467 19.6467 19.7541 19.7541 20.5432 20.5432 23.1152 23.1152 23.3724 23.3724 24.6673 24.6673 k = 0.3947-0.2279 0.3223 ( 1162 PWs) bands (ev): 2.7406 2.7406 5.2262 5.2262 5.6824 5.6824 7.4151 7.4151 7.6006 7.6006 8.1410 8.1410 9.6250 9.6250 9.9983 9.9983 10.1035 10.1035 11.7416 11.7416 13.1543 13.1543 19.7722 19.7722 19.8782 19.8782 20.6965 20.6965 23.2081 23.2081 23.3915 23.3915 24.5700 24.5700 k = 0.4035-0.2330 0.3295 ( 1162 PWs) bands (ev): 2.8560 2.8560 5.2051 5.2051 5.5777 5.5777 7.4394 7.4394 7.6274 7.6274 8.1494 8.1494 9.5525 9.5525 9.9256 9.9256 10.0315 10.0315 11.7475 11.7475 13.1361 13.1361 19.8966 19.8966 20.0009 20.0009 20.8447 20.8447 23.2968 23.2968 23.4097 23.4097 24.4505 24.4505 k = 0.4123-0.2380 0.3366 ( 1170 PWs) bands (ev): 2.9725 2.9725 5.1856 5.1856 5.4705 5.4705 7.4632 7.4632 7.6531 7.6531 8.1578 8.1578 9.4867 9.4867 9.8571 9.8571 9.9636 9.9636 11.7529 11.7529 13.1200 13.1200 20.0190 20.0190 20.1214 20.1214 20.9868 20.9868 23.3808 23.3808 23.4267 23.4267 24.3216 24.3216 k = 0.4211-0.2431 0.3438 ( 1170 PWs) bands (ev): 3.0900 3.0900 5.1680 5.1680 5.3612 5.3612 7.4860 7.4860 7.6776 7.6776 8.1663 8.1663 9.4278 9.4278 9.7932 9.7932 9.9003 9.9003 11.7578 11.7578 13.1060 13.1060 20.1386 20.1386 20.2387 20.2387 21.1217 21.1217 23.4425 23.4425 23.4587 23.4587 24.1912 24.1912 k = 0.4298-0.2482 0.3510 ( 1170 PWs) bands (ev): 3.2079 3.2079 5.1522 5.1522 5.2500 5.2500 7.5076 7.5076 7.7004 7.7004 8.1748 8.1748 9.3758 9.3758 9.7341 9.7341 9.8417 9.8417 11.7621 11.7621 13.0938 13.0938 20.2543 20.2543 20.3518 20.3518 21.2479 21.2479 23.4570 23.4570 23.5284 23.5284 24.0658 24.0658 k = 0.4386-0.2532 0.3581 ( 1162 PWs) bands (ev): 3.3261 3.3261 5.1375 5.1375 5.1382 5.1382 7.5277 7.5277 7.7212 7.7212 8.1831 8.1831 9.3307 9.3307 9.6802 9.6802 9.7885 9.7885 11.7659 11.7659 13.0833 13.0833 20.3646 20.3646 20.4593 20.4593 21.3643 21.3643 23.4700 23.4700 23.5844 23.5844 23.9533 23.9533 k = 0.4474-0.2583 0.3653 ( 1162 PWs) bands (ev): 3.4439 3.4439 5.0244 5.0244 5.1260 5.1260 7.5459 7.5459 7.7399 7.7399 8.1912 8.1912 9.2923 9.2923 9.6320 9.6320 9.7409 9.7409 11.7692 11.7692 13.0744 13.0744 20.4679 20.4679 20.5594 20.5594 21.4692 21.4692 23.4815 23.4815 23.6128 23.6128 23.8701 23.8701 k = 0.4561-0.2634 0.3724 ( 1162 PWs) bands (ev): 3.5603 3.5603 4.9117 4.9117 5.1156 5.1156 7.5620 7.5620 7.7561 7.7561 8.1987 8.1987 9.2605 9.2605 9.5899 9.5899 9.6995 9.6995 11.7720 11.7720 13.0671 13.0671 20.5620 20.5620 20.6503 20.6503 21.5613 21.5613 23.4914 23.4914 23.5908 23.5908 23.8406 23.8406 k = 0.4649-0.2684 0.3796 ( 1162 PWs) bands (ev): 3.6740 3.6740 4.8010 4.8010 5.1072 5.1072 7.5755 7.5755 7.7696 7.7696 8.2053 8.2053 9.2350 9.2350 9.5545 9.5545 9.6649 9.6649 11.7743 11.7743 13.0612 13.0612 20.6447 20.6447 20.7296 20.7296 21.6390 21.6390 23.4996 23.4996 23.5310 23.5310 23.8033 23.8033 k = 0.4737-0.2735 0.3868 ( 1162 PWs) bands (ev): 3.7822 3.7822 4.6950 4.6950 5.1006 5.1006 7.5864 7.5864 7.7803 7.7803 8.2110 8.2110 9.2157 9.2157 9.5262 9.5262 9.6373 9.6373 11.7760 11.7760 13.0567 13.0567 20.7131 20.7131 20.7949 20.7949 21.7011 21.7011 23.4668 23.4668 23.5061 23.5061 23.7285 23.7285 k = 0.4825-0.2785 0.3939 ( 1162 PWs) bands (ev): 3.8791 3.8791 4.5996 4.5996 5.0958 5.0958 7.5944 7.5944 7.7881 7.7881 8.2152 8.2152 9.2021 9.2021 9.5055 9.5055 9.6173 9.6173 11.7773 11.7773 13.0535 13.0535 20.7645 20.7645 20.8438 20.8438 21.7464 21.7464 23.4146 23.4146 23.5107 23.5107 23.6727 23.6727 k = 0.4912-0.2836 0.4011 ( 1162 PWs) bands (ev): 3.9527 3.9527 4.5270 4.5270 5.0930 5.0930 7.5992 7.5992 7.7927 7.7927 8.2179 8.2179 9.1941 9.1941 9.4930 9.4930 9.6051 9.6051 11.7780 11.7780 13.0516 13.0516 20.7966 20.7966 20.8742 20.8742 21.7739 21.7739 23.3811 23.3811 23.5135 23.5135 23.6381 23.6381 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): 3.9818 3.9818 4.4981 4.4981 5.0921 5.0921 7.6008 7.6008 7.7943 7.7943 8.2188 8.2188 9.1915 9.1915 9.4888 9.4888 9.6010 9.6010 11.7783 11.7783 13.0510 13.0510 20.8075 20.8075 20.8845 20.8845 21.7832 21.7832 23.3696 23.3696 23.5144 23.5144 23.6264 23.6264 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): 3.9818 3.9818 4.4981 4.4981 5.0921 5.0921 7.6008 7.6008 7.7943 7.7943 8.2188 8.2188 9.1915 9.1915 9.4888 9.4888 9.6010 9.6010 11.7783 11.7783 13.0510 13.0510 20.8075 20.8075 20.8845 20.8845 21.7832 21.7832 23.3696 23.3696 23.5144 23.5144 23.6264 23.6264 k = 0.5000-0.2787 0.4153 ( 1162 PWs) bands (ev): 3.9825 3.9825 4.4992 4.4992 5.0911 5.0911 7.6011 7.6011 7.7940 7.7940 8.2172 8.2172 9.1893 9.1893 9.4870 9.4870 9.5973 9.5973 11.7855 11.7855 13.0596 13.0596 20.7936 20.7936 20.8735 20.8735 21.7844 21.7844 23.3625 23.3625 23.5284 23.5284 23.6179 23.6179 k = 0.5000-0.2688 0.4223 ( 1162 PWs) bands (ev): 3.9846 3.9846 4.5023 4.5023 5.0882 5.0882 7.6021 7.6021 7.7930 7.7930 8.2123 8.2123 9.1829 9.1829 9.4818 9.4818 9.5867 9.5867 11.8069 11.8069 13.0855 13.0855 20.7395 20.7395 20.8554 20.8554 21.7882 21.7882 23.3360 23.3360 23.5651 23.5651 23.5974 23.5974 k = 0.5000-0.2588 0.4294 ( 1162 PWs) bands (ev): 3.9880 3.9880 4.5075 4.5075 5.0834 5.0834 7.6038 7.6038 7.7914 7.7914 8.2042 8.2042 9.1722 9.1722 9.4726 9.4726 9.5703 9.5703 11.8420 11.8420 13.1282 13.1282 20.6389 20.6389 20.8428 20.8428 21.7942 21.7942 23.2794 23.2794 23.5747 23.5747 23.6144 23.6144 k = 0.5000-0.2489 0.4364 ( 1162 PWs) bands (ev): 3.9927 3.9927 4.5147 4.5147 5.0766 5.0766 7.6061 7.6061 7.7888 7.7888 8.1930 8.1930 9.1577 9.1577 9.4583 9.4583 9.5506 9.5506 11.8901 11.8901 13.1869 13.1869 20.5031 20.5031 20.8323 20.8323 21.8025 21.8025 23.1860 23.1860 23.5643 23.5643 23.6589 23.6589 k = 0.5000-0.2389 0.4434 ( 1158 PWs) bands (ev): 3.9989 3.9989 4.5239 4.5239 5.0681 5.0681 7.6089 7.6089 7.7851 7.7851 8.1788 8.1788 9.1397 9.1397 9.4373 9.4373 9.5308 9.5308 11.9503 11.9503 13.2607 13.2607 20.3421 20.3421 20.8215 20.8215 21.8129 21.8129 23.0591 23.0591 23.5650 23.5650 23.6959 23.6959 k = 0.5000-0.2289 0.4505 ( 1162 PWs) bands (ev): 4.0063 4.0063 4.5351 4.5351 5.0576 5.0576 7.6123 7.6123 7.7799 7.7799 8.1620 8.1620 9.1187 9.1187 9.4081 9.4081 9.5138 9.5138 12.0216 12.0216 13.3485 13.3485 20.1629 20.1629 20.8097 20.8097 21.8250 21.8250 22.9060 22.9060 23.5745 23.5745 23.7266 23.7266 k = 0.5000-0.2190 0.4575 ( 1162 PWs) bands (ev): 4.0151 4.0151 4.5483 4.5483 5.0455 5.0455 7.6163 7.6163 7.7729 7.7729 8.1429 8.1429 9.0955 9.0955 9.3715 9.3715 9.5005 9.5005 12.1031 12.1031 13.4494 13.4494 19.9709 19.9709 20.7969 20.7969 21.8386 21.8386 22.7330 22.7330 23.5903 23.5903 23.7540 23.7540 k = 0.5000-0.2090 0.4646 ( 1162 PWs) bands (ev): 4.0252 4.0252 4.5632 4.5632 5.0315 5.0315 7.6206 7.6206 7.7632 7.7632 8.1224 8.1224 9.0707 9.0707 9.3292 9.3292 9.4901 9.4901 12.1938 12.1938 13.5621 13.5621 19.7695 19.7695 20.7831 20.7831 21.8535 21.8535 22.5449 22.5449 23.6109 23.6109 23.7800 23.7800 k = 0.5000-0.1991 0.4716 ( 1160 PWs) bands (ev): 4.0367 4.0367 4.5799 4.5799 5.0159 5.0159 7.6252 7.6252 7.7502 7.7502 8.1014 8.1014 9.0450 9.0450 9.2834 9.2834 9.4818 9.4818 12.2929 12.2929 13.6856 13.6856 19.5617 19.5617 20.7686 20.7686 21.8693 21.8693 22.3451 22.3451 23.6355 23.6355 23.8062 23.8062 k = 0.5000-0.1891 0.4786 ( 1160 PWs) bands (ev): 4.0493 4.0493 4.5983 4.5983 4.9987 4.9987 7.6299 7.6299 7.7332 7.7332 8.0812 8.0812 9.0191 9.0191 9.2355 9.2355 9.4750 9.4750 12.3997 12.3997 13.8188 13.8188 19.3494 19.3494 20.7535 20.7535 21.8858 21.8858 22.1363 22.1363 23.6636 23.6636 23.8331 23.8331 k = 0.5000-0.1792 0.4857 ( 1164 PWs) bands (ev): 4.0633 4.0633 4.6182 4.6182 4.9800 4.9800 7.6343 7.6343 7.7114 7.7114 8.0629 8.0629 8.9930 8.9930 9.1870 9.1870 9.4693 9.4693 12.5135 12.5135 13.9609 13.9609 19.1340 19.1340 20.7380 20.7380 21.8987 21.8987 21.9247 21.9247 23.6945 23.6945 23.8613 23.8613 k = 0.5000-0.1692 0.4927 ( 1164 PWs) bands (ev): 4.0785 4.0785 4.6395 4.6395 4.9599 4.9599 7.6370 7.6370 7.6858 7.6858 8.0478 8.0478 8.9670 8.9670 9.1391 9.1391 9.4644 9.4644 12.6337 12.6337 14.1109 14.1109 18.9167 18.9167 20.7223 20.7223 21.6981 21.6981 21.9213 21.9213 23.7281 23.7281 23.8909 23.8909 k = 0.5000-0.1593 0.4998 ( 1164 PWs) bands (ev): 4.0948 4.0948 4.6620 4.6620 4.9383 4.9383 7.6295 7.6295 7.6646 7.6646 8.0366 8.0366 8.9404 8.9404 9.0931 9.0931 9.4601 9.4601 12.7599 12.7599 14.2681 14.2681 18.6984 18.6984 20.7066 20.7066 21.4729 21.4729 21.9386 21.9386 23.7638 23.7638 23.9220 23.9220 k = 0.5000-0.1493 0.5068 ( 1160 PWs) bands (ev): 4.1124 4.1124 4.6856 4.6856 4.9156 4.9156 7.5989 7.5989 7.6610 7.6610 8.0296 8.0296 8.9123 8.9123 9.0504 9.0504 9.4564 9.4564 12.8916 12.8916 14.4317 14.4317 18.4798 18.4798 20.6911 20.6911 21.2445 21.2445 21.9559 21.9559 23.8015 23.8015 23.9546 23.9546 k = 0.5000-0.1394 0.5138 ( 1168 PWs) bands (ev): 4.1311 4.1311 4.7101 4.7101 4.8916 4.8916 7.5569 7.5569 7.6644 7.6644 8.0266 8.0266 8.8816 8.8816 9.0129 9.0129 9.4532 9.4532 13.0285 13.0285 14.6010 14.6010 18.2613 18.2613 20.6759 20.6759 21.0140 21.0140 21.9729 21.9729 23.8405 23.8405 23.9888 23.9888 k = 0.5000-0.1294 0.5209 ( 1168 PWs) bands (ev): 4.1509 4.1509 4.7352 4.7352 4.8666 4.8666 7.5101 7.5101 7.6690 7.6690 8.0273 8.0273 8.8473 8.8473 8.9817 8.9817 9.4503 9.4503 13.1703 13.1703 14.7754 14.7754 18.0434 18.0434 20.6610 20.6610 20.7824 20.7824 21.9894 21.9894 23.8806 23.8806 24.0242 24.0242 k = 0.5000-0.1195 0.5279 ( 1172 PWs) bands (ev): 4.1718 4.1718 4.7607 4.7607 4.8407 4.8407 7.4608 7.4608 7.6738 7.6738 8.0312 8.0312 8.8095 8.8095 8.9567 8.9567 9.4477 9.4477 13.3166 13.3166 14.9543 14.9543 17.8264 17.8264 20.5494 20.5494 20.6478 20.6478 22.0053 22.0053 23.9214 23.9214 24.0607 24.0607 k = 0.5000-0.1095 0.5349 ( 1168 PWs) bands (ev): 4.1938 4.1938 4.7857 4.7857 4.8145 4.8145 7.4104 7.4104 7.6785 7.6785 8.0381 8.0381 8.7692 8.7692 8.9371 8.9371 9.4454 9.4454 13.4673 13.4673 15.1369 15.1369 17.6106 17.6106 20.3178 20.3178 20.6342 20.6342 22.0205 22.0205 23.9622 23.9622 24.0980 24.0980 k = 0.5000-0.0995 0.5420 ( 1166 PWs) bands (ev): 4.2167 4.2167 4.7848 4.7848 4.8131 4.8131 7.3601 7.3601 7.6829 7.6829 8.0475 8.0475 8.7278 8.7278 8.9216 8.9216 9.4433 9.4433 13.6222 13.6222 15.3226 15.3226 17.3964 17.3964 20.0870 20.0870 20.6217 20.6217 22.0347 22.0347 24.0027 24.0027 24.1357 24.1357 k = 0.5000-0.0896 0.5490 ( 1166 PWs) bands (ev): 4.2405 4.2405 4.7571 4.7571 4.8374 4.8374 7.3111 7.3111 7.6870 7.6870 8.0591 8.0591 8.6864 8.6864 8.9093 8.9093 9.4415 9.4415 13.7810 13.7810 15.5105 15.5105 17.1838 17.1838 19.8581 19.8581 20.6101 20.6101 22.0478 22.0478 24.0423 24.0423 24.1732 24.1732 k = 0.5000-0.0796 0.5561 ( 1168 PWs) bands (ev): 4.2652 4.2652 4.7283 4.7283 4.8611 4.8611 7.2642 7.2642 7.6907 7.6907 8.0726 8.0726 8.6457 8.6457 8.8992 8.8992 9.4398 9.4398 13.9437 13.9437 15.6997 15.6997 16.9730 16.9730 19.6321 19.6321 20.5996 20.5996 22.0599 22.0599 24.0805 24.0805 24.2100 24.2100 k = 0.5000-0.0697 0.5631 ( 1168 PWs) bands (ev): 4.2908 4.2908 4.6990 4.6990 4.8836 4.8836 7.2204 7.2204 7.6940 7.6940 8.0877 8.0877 8.6064 8.6064 8.8911 8.8911 9.4384 9.4384 14.1100 14.1100 15.8889 15.8889 16.7643 16.7643 19.4104 19.4104 20.5901 20.5901 22.0707 22.0707 24.1166 24.1166 24.2453 24.2453 k = 0.5000-0.0597 0.5701 ( 1160 PWs) bands (ev): 4.3172 4.3172 4.6693 4.6693 4.9044 4.9044 7.1805 7.1805 7.6968 7.6968 8.1040 8.1040 8.5690 8.5690 8.8845 8.8845 9.4372 9.4372 14.2798 14.2798 16.0763 16.0763 16.5578 16.5578 19.1948 19.1948 20.5818 20.5818 22.0802 22.0802 24.1500 24.1500 24.2784 24.2784 k = 0.5000-0.0498 0.5772 ( 1160 PWs) bands (ev): 4.3442 4.3442 4.6393 4.6393 4.9229 4.9229 7.1453 7.1453 7.6992 7.6992 8.1209 8.1209 8.5342 8.5342 8.8793 8.8793 9.4362 9.4362 14.4531 14.4531 16.2577 16.2577 16.3551 16.3551 18.9878 18.9878 20.5747 20.5747 22.0884 22.0884 24.1800 24.1800 24.3082 24.3082 k = 0.5000-0.0398 0.5842 ( 1160 PWs) bands (ev): 4.3719 4.3719 4.6091 4.6091 4.9387 4.9387 7.1154 7.1154 7.7011 7.7011 8.1378 8.1378 8.5025 8.5025 8.8752 8.8752 9.4354 9.4354 14.6296 14.6296 16.1503 16.1503 16.4352 16.4352 18.7936 18.7936 20.5688 20.5688 22.0952 22.0952 24.2059 24.2059 24.3341 24.3341 k = 0.5000-0.0299 0.5913 ( 1160 PWs) bands (ev): 4.4002 4.4002 4.5790 4.5790 4.9515 4.9515 7.0916 7.0916 7.7027 7.7027 8.1537 8.1537 8.4752 8.4752 8.8721 8.8721 9.4347 9.4347 14.8092 14.8092 15.9512 15.9512 16.5944 16.5944 18.6188 18.6188 20.5642 20.5642 22.1005 22.1005 24.2271 24.2271 24.3551 24.3551 k = 0.5000-0.0199 0.5983 ( 1164 PWs) bands (ev): 4.4289 4.4289 4.5488 4.5488 4.9609 4.9609 7.0741 7.0741 7.7037 7.7037 8.1671 8.1671 8.4536 8.4536 8.8699 8.8699 9.4342 9.4342 14.9918 14.9918 15.7546 15.7546 16.7282 16.7282 18.4741 18.4741 20.5608 20.5608 22.1043 22.1043 24.2428 24.2428 24.3707 24.3707 k = 0.5000-0.0100 0.6053 ( 1172 PWs) bands (ev): 4.4577 4.4577 4.5191 4.5191 4.9667 4.9667 7.0635 7.0635 7.7044 7.7044 8.1764 8.1764 8.4394 8.4394 8.8687 8.8687 9.4340 9.4340 15.1767 15.1767 15.5612 15.5612 16.8205 16.8205 18.3751 18.3751 20.5588 20.5588 22.1066 22.1066 24.2524 24.2524 24.3802 24.3802 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): 4.4808 4.4808 4.4958 4.4958 4.9686 4.9686 7.0600 7.0600 7.7046 7.7046 8.1797 8.1797 8.4344 8.4344 8.8683 8.8683 9.4339 9.4339 15.3398 15.3398 15.3953 15.3953 16.8541 16.8541 18.3394 18.3394 20.5582 20.5582 22.1074 22.1074 24.2557 24.2557 24.3834 24.3834 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): 4.4808 4.4808 4.4958 4.4958 4.9686 4.9686 7.0600 7.0600 7.7046 7.7046 8.1797 8.1797 8.4344 8.4344 8.8683 8.8683 9.4339 9.4339 15.3398 15.3398 15.3953 15.3953 16.8541 16.8541 18.3394 18.3394 20.5582 20.5582 22.1074 22.1074 24.2557 24.2557 24.3834 24.3834 k = 0.4938 0.0108 0.6124 ( 1172 PWs) bands (ev): 4.4657 4.4657 4.5049 4.5049 4.9725 4.9725 7.0630 7.0630 7.7037 7.7037 8.1778 8.1778 8.4360 8.4360 8.8714 8.8714 9.4357 9.4357 15.2207 15.2207 15.5093 15.5093 16.8435 16.8435 18.3601 18.3601 20.5530 20.5530 22.1015 22.1015 24.2544 24.2544 24.3823 24.3823 k = 0.4875 0.0217 0.6124 ( 1164 PWs) bands (ev): 4.4460 4.4460 4.5079 4.5079 4.9828 4.9828 7.0720 7.0720 7.7013 7.7013 8.1730 8.1730 8.4386 8.4386 8.8817 8.8817 9.4416 9.4416 15.0665 15.0665 15.6491 15.6491 16.8151 16.8151 18.4183 18.4183 20.5372 20.5372 22.0844 22.0844 24.2474 24.2474 24.3820 24.3820 k = 0.4813 0.0325 0.6124 ( 1162 PWs) bands (ev): 4.4270 4.4270 4.5026 4.5026 4.9968 4.9968 7.0866 7.0866 7.6973 7.6973 8.1668 8.1668 8.4395 8.4395 8.8999 8.8999 9.4522 9.4522 14.9011 14.9011 15.7919 15.7919 16.7746 16.7746 18.5069 18.5069 20.5103 20.5103 22.0569 22.0569 24.2254 24.2254 24.3912 24.3912 k = 0.4750 0.0433 0.6124 ( 1162 PWs) bands (ev): 4.4088 4.4088 4.4912 4.4912 5.0119 5.0119 7.1066 7.1066 7.6921 7.6921 8.1601 8.1601 8.4368 8.4368 8.9256 8.9256 9.4685 9.4685 14.7268 14.7268 15.9369 15.9369 16.7278 16.7278 18.6189 18.6189 20.4717 20.4717 22.0209 22.0209 24.1803 24.1803 24.4173 24.4173 k = 0.4688 0.0541 0.6124 ( 1166 PWs) bands (ev): 4.3916 4.3916 4.4761 4.4761 5.0264 5.0264 7.1310 7.1310 7.6859 7.6859 8.1534 8.1534 8.4300 8.4300 8.9573 8.9573 9.4919 9.4919 14.5454 14.5454 16.0840 16.0840 16.6788 16.6788 18.7485 18.7485 20.4213 20.4213 21.9783 21.9783 24.1111 24.1111 24.4604 24.4604 k = 0.4625 0.0650 0.6124 ( 1170 PWs) bands (ev): 4.3754 4.3754 4.4588 4.4588 5.0391 5.0391 7.1594 7.1594 7.6790 7.6790 8.1470 8.1470 8.4191 8.4191 8.9928 8.9928 9.5238 9.5238 14.3584 14.3584 16.2330 16.2330 16.6306 16.6306 18.8916 18.8916 20.3587 20.3587 21.9314 21.9314 24.0197 24.0197 24.5181 24.5181 k = 0.4562 0.0758 0.6124 ( 1166 PWs) bands (ev): 4.3602 4.3602 4.4406 4.4406 5.0495 5.0495 7.1907 7.1907 7.6717 7.6717 8.1411 8.1411 8.4050 8.4050 9.0291 9.0291 9.5662 9.5662 14.1675 14.1675 16.3834 16.3834 16.5849 16.5849 19.0451 19.0451 20.2841 20.2841 21.8826 21.8826 23.9082 23.9082 24.5882 24.5882 k = 0.4500 0.0866 0.6124 ( 1164 PWs) bands (ev): 4.3460 4.3460 4.4223 4.4223 5.0574 5.0574 7.2240 7.2240 7.6644 7.6644 8.1355 8.1355 8.3885 8.3885 9.0635 9.0635 9.6205 9.6205 13.9742 13.9742 16.5239 16.5239 16.5540 16.5540 19.2069 19.2069 20.1976 20.1976 21.8338 21.8338 23.7787 23.7787 24.6688 24.6688 k = 0.4437 0.0974 0.6124 ( 1164 PWs) bands (ev): 4.3329 4.3329 4.4044 4.4044 5.0629 5.0629 7.2586 7.2586 7.6573 7.6573 8.1299 8.1299 8.3704 8.3704 9.0942 9.0942 9.6873 9.6873 13.7799 13.7799 16.5001 16.5001 16.6926 16.6926 19.3753 19.3753 20.0998 20.0998 21.7867 21.7867 23.6338 23.6338 24.7584 24.7584 k = 0.4375 0.1083 0.6124 ( 1164 PWs) bands (ev): 4.3209 4.3209 4.3873 4.3873 5.0664 5.0664 7.2934 7.2934 7.6509 7.6509 8.1243 8.1243 8.3514 8.3514 9.1202 9.1202 9.7665 9.7665 13.5861 13.5861 16.4650 16.4650 16.8476 16.8476 19.5491 19.5491 19.9916 19.9916 21.7426 21.7426 23.4759 23.4759 24.8553 24.8553 k = 0.4313 0.1191 0.6124 ( 1165 PWs) bands (ev): 4.3100 4.3100 4.3713 4.3713 5.0681 5.0681 7.3275 7.3275 7.6455 7.6455 8.1183 8.1183 8.3325 8.3325 9.1414 9.1414 9.8568 9.8568 13.3942 13.3942 16.4332 16.4332 17.0042 17.0042 19.7266 19.7266 19.8746 19.8746 21.7023 21.7023 23.3073 23.3073 24.9581 24.9581 k = 0.4250 0.1299 0.6124 ( 1163 PWs) bands (ev): 4.3002 4.3002 4.3566 4.3566 5.0686 5.0686 7.3601 7.3601 7.6415 7.6415 8.1116 8.1116 8.3142 8.3142 9.1584 9.1584 9.9561 9.9561 13.2058 13.2058 16.4051 16.4051 17.1618 17.1618 19.7460 19.7460 19.9112 19.9112 21.6661 21.6661 23.1305 23.1305 25.0652 25.0652 k = 0.4188 0.1407 0.6124 ( 1161 PWs) bands (ev): 4.2914 4.2914 4.3435 4.3435 5.0680 5.0680 7.3902 7.3902 7.6392 7.6392 8.1041 8.1041 8.2972 8.2972 9.1719 9.1719 10.0623 10.0623 13.0226 13.0226 16.3805 16.3805 17.3199 17.3199 19.6137 19.6137 20.0954 20.0954 21.6344 21.6344 22.9475 22.9475 25.1747 25.1747 k = 0.4125 0.1516 0.6124 ( 1161 PWs) bands (ev): 4.2838 4.2838 4.3319 4.3319 5.0668 5.0668 7.4170 7.4170 7.6389 7.6389 8.0957 8.0957 8.2821 8.2821 9.1824 9.1824 10.1723 10.1723 12.8469 12.8469 16.3595 16.3595 17.4780 17.4780 19.4754 19.4754 20.2821 20.2821 21.6072 21.6072 22.7602 22.7602 25.2847 25.2847 k = 0.4062 0.1624 0.6124 ( 1155 PWs) bands (ev): 4.2774 4.2774 4.3220 4.3220 5.0653 5.0653 7.4395 7.4395 7.6409 7.6409 8.0865 8.0865 8.2693 8.2693 9.1906 9.1906 10.2829 10.2829 12.6817 12.6817 16.3418 16.3418 17.6354 17.6354 19.3332 19.3332 20.4699 20.4699 21.5844 21.5844 22.5707 22.5707 25.3925 25.3925 k = 0.4000 0.1732 0.6124 ( 1155 PWs) bands (ev): 4.2721 4.2721 4.3138 4.3138 5.0638 5.0638 7.4575 7.4575 7.6448 7.6448 8.0772 8.0772 8.2590 8.2590 9.1968 9.1968 10.3896 10.3896 12.5307 12.5307 16.3275 16.3275 17.7904 17.7904 19.1895 19.1895 20.6570 20.6570 21.5658 21.5658 22.3815 22.3815 25.4946 25.4946 k = 0.3937 0.1840 0.6124 ( 1155 PWs) bands (ev): 4.2679 4.2679 4.3075 4.3075 5.0623 5.0623 7.4706 7.4706 7.6500 7.6500 8.0684 8.0684 8.2511 8.2511 9.2013 9.2013 10.4865 10.4865 12.3997 12.3997 16.3165 16.3165 17.9406 17.9406 19.0475 19.0475 20.8402 20.8402 21.5514 21.5514 22.1962 22.1962 25.5862 25.5862 k = 0.3875 0.1949 0.6124 ( 1155 PWs) bands (ev): 4.2649 4.2649 4.3029 4.3029 5.0612 5.0612 7.4794 7.4794 7.6552 7.6552 8.0611 8.0611 8.2457 8.2457 9.2044 9.2044 10.5661 10.5661 12.2959 12.2959 16.3086 16.3086 18.0796 18.0796 18.9139 18.9139 21.0125 21.0125 21.5408 21.5408 22.0224 22.0224 25.6605 25.6605 k = 0.3812 0.2057 0.6124 ( 1154 PWs) bands (ev): 4.2631 4.2631 4.3001 4.3001 5.0605 5.0605 7.4844 7.4844 7.6591 7.6591 8.0562 8.0562 8.2425 8.2425 9.2062 9.2062 10.6194 10.6194 12.2282 12.2282 16.3039 16.3039 18.1918 18.1918 18.8049 18.8049 21.1550 21.1550 21.5336 21.5336 21.8798 21.8798 25.7098 25.7098 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.3688 0.2129 0.6022 ( 1154 PWs) bands (ev): 4.2139 4.2139 4.2936 4.2936 5.1024 5.1024 7.4658 7.4658 7.6505 7.6505 8.0298 8.0298 8.2711 8.2711 9.2027 9.2027 10.7280 10.7280 12.2133 12.2133 16.5632 16.5632 18.0796 18.0796 18.6410 18.6410 21.0903 21.0903 21.4755 21.4755 21.6782 21.6782 25.7378 25.7378 k = 0.3625 0.2093 0.5920 ( 1154 PWs) bands (ev): 4.1262 4.1262 4.3227 4.3227 5.1475 5.1475 7.4466 7.4466 7.6402 7.6402 8.0095 8.0095 8.3052 8.3052 9.1993 9.1993 10.8199 10.8199 12.2226 12.2226 16.8277 16.8277 17.9207 17.9207 18.5262 18.5262 20.9659 20.9659 21.4121 21.4121 21.5391 21.5391 25.6629 25.6629 k = 0.3563 0.2057 0.5818 ( 1154 PWs) bands (ev): 4.0332 4.0332 4.3535 4.3535 5.1949 5.1949 7.4287 7.4287 7.6296 7.6296 7.9937 7.9937 8.3430 8.3430 9.1968 9.1968 10.9137 10.9137 12.2326 12.2326 17.0955 17.0955 17.7629 17.7629 18.4137 18.4137 20.8448 20.8448 21.3329 21.3329 21.4082 21.4082 25.5484 25.5484 k = 0.3500 0.2021 0.5715 ( 1150 PWs) bands (ev): 3.9360 3.9360 4.3856 4.3856 5.2444 5.2444 7.4121 7.4121 7.6187 7.6187 7.9824 7.9824 8.3840 8.3840 9.1953 9.1953 11.0094 11.0094 12.2436 12.2436 17.3656 17.3656 17.6069 17.6069 18.3037 18.3037 20.7275 20.7275 21.2182 21.2182 21.3056 21.3056 25.4316 25.4316 k = 0.3438 0.1985 0.5613 ( 1150 PWs) bands (ev): 3.8352 3.8352 4.4189 4.4189 5.2957 5.2957 7.3971 7.3971 7.6075 7.6075 7.9751 7.9751 8.4279 8.4279 9.1951 9.1951 11.1070 11.1070 12.2557 12.2557 17.4503 17.4503 17.6400 17.6400 18.1961 18.1961 20.6143 20.6143 21.0793 21.0793 21.2203 21.2203 25.3159 25.3159 k = 0.3375 0.1949 0.5511 ( 1142 PWs) bands (ev): 3.7314 3.7314 4.4534 4.4534 5.3487 5.3487 7.3834 7.3834 7.5959 7.5959 7.9715 7.9715 8.4747 8.4747 9.1965 9.1965 11.2063 11.2063 12.2692 12.2692 17.2974 17.2974 17.9136 17.9136 18.0911 18.0911 20.5059 20.5059 20.9340 20.9340 21.1349 21.1349 25.2021 25.2021 k = 0.3312 0.1912 0.5409 ( 1143 PWs) bands (ev): 3.6252 3.6252 4.4891 4.4891 5.4030 5.4030 7.3710 7.3710 7.5841 7.5841 7.9712 7.9712 8.5242 8.5242 9.1997 9.1997 11.3074 11.3074 12.2841 12.2841 17.1456 17.1456 17.9884 17.9884 18.1882 18.1882 20.4033 20.4033 20.7866 20.7866 21.0457 21.0457 25.0902 25.0902 k = 0.3250 0.1876 0.5307 ( 1155 PWs) bands (ev): 3.5169 3.5169 4.5260 4.5260 5.4585 5.4585 7.3599 7.3599 7.5719 7.5719 7.9737 7.9737 8.5763 8.5763 9.2051 9.2051 11.4101 11.4101 12.3007 12.3007 16.9955 16.9955 17.8885 17.8885 18.4610 18.4610 20.3082 20.3082 20.6383 20.6383 20.9518 20.9518 24.9805 24.9805 k = 0.3187 0.1840 0.5205 ( 1165 PWs) bands (ev): 3.4072 3.4072 4.5640 4.5640 5.5150 5.5150 7.3499 7.3499 7.5596 7.5596 7.9785 7.9785 8.6309 8.6309 9.2131 9.2131 11.5145 11.5145 12.3192 12.3192 16.8471 16.8471 17.7912 17.7912 18.7289 18.7289 20.2240 20.2240 20.4898 20.4898 20.8535 20.8535 24.8731 24.8731 k = 0.3125 0.1804 0.5103 ( 1165 PWs) bands (ev): 3.2963 3.2963 4.6032 4.6032 5.5723 5.5723 7.3409 7.3409 7.5471 7.5471 7.9851 7.9851 8.6879 8.6879 9.2239 9.2239 11.6205 11.6205 12.3398 12.3398 16.7005 16.7005 17.6964 17.6964 18.9843 18.9843 20.1574 20.1574 20.3417 20.3417 20.7508 20.7508 24.7679 24.7679 k = 0.3063 0.1768 0.5001 ( 1165 PWs) bands (ev): 3.1847 3.1847 4.6434 4.6434 5.6303 5.6303 7.3329 7.3329 7.5345 7.5345 7.9929 7.9929 8.7474 8.7474 9.2380 9.2380 11.7280 11.7280 12.3626 12.3626 16.5559 16.5559 17.6043 17.6043 19.2110 19.2110 20.1216 20.1216 20.1972 20.1972 20.6442 20.6442 24.6649 24.6649 k = 0.3000 0.1732 0.4899 ( 1165 PWs) bands (ev): 3.0728 3.0728 4.6847 4.6847 5.6887 5.6887 7.3257 7.3257 7.5219 7.5219 8.0014 8.0014 8.8092 8.8092 9.2558 9.2558 11.8370 11.8370 12.3878 12.3878 16.4132 16.4132 17.5148 17.5148 19.3771 19.3771 20.0384 20.0384 20.1665 20.1665 20.5341 20.5341 24.5643 24.5643 k = 0.2938 0.1696 0.4797 ( 1165 PWs) bands (ev): 2.9608 2.9608 4.7271 4.7271 5.7473 5.7473 7.3192 7.3192 7.5095 7.5095 8.0101 8.0101 8.8734 8.8734 9.2776 9.2776 11.9474 11.9474 12.4156 12.4156 16.2725 16.2725 17.4279 17.4279 19.4522 19.4522 19.8935 19.8935 20.2938 20.2938 20.4213 20.4213 24.4659 24.4659 k = 0.2875 0.1660 0.4695 ( 1163 PWs) bands (ev): 2.8490 2.8490 4.7705 4.7705 5.8059 5.8059 7.3133 7.3133 7.4973 7.4973 8.0185 8.0185 8.9398 8.9398 9.3038 9.3038 12.0592 12.0592 12.4461 12.4461 16.1339 16.1339 17.3436 17.3436 19.4511 19.4511 19.7474 19.7474 20.3032 20.3032 20.5067 20.5067 24.3698 24.3698 k = 0.2812 0.1624 0.4593 ( 1167 PWs) bands (ev): 2.7377 2.7377 4.8149 4.8149 5.8643 5.8643 7.3078 7.3078 7.4855 7.4855 8.0260 8.0260 9.0085 9.0085 9.3348 9.3348 12.1723 12.1723 12.4796 12.4796 15.9975 15.9975 17.2618 17.2618 19.4104 19.4104 19.6021 19.6021 20.1849 20.1849 20.7618 20.7618 24.2761 24.2761 k = 0.2750 0.1588 0.4491 ( 1167 PWs) bands (ev): 2.6271 2.6271 4.8603 4.8603 5.9223 5.9223 7.3027 7.3027 7.4744 7.4744 8.0325 8.0325 9.0794 9.0794 9.3708 9.3708 12.2866 12.2866 12.5162 12.5162 15.8633 15.8633 17.1826 17.1826 19.3521 19.3521 19.4581 19.4581 20.0643 20.0643 21.0388 21.0388 24.1849 24.1849 k = 0.2687 0.1552 0.4389 ( 1163 PWs) bands (ev): 2.5174 2.5174 4.9066 4.9066 5.9796 5.9796 7.2976 7.2976 7.4641 7.4641 8.0375 8.0375 9.1524 9.1524 9.4120 9.4120 12.4021 12.4021 12.5560 12.5560 15.7313 15.7313 17.1060 17.1060 19.2837 19.2837 19.3183 19.3183 19.9419 19.9419 21.3268 21.3268 24.0965 24.0965 k = 0.2625 0.1516 0.4287 ( 1163 PWs) bands (ev): 2.4089 2.4089 4.9538 4.9538 6.0360 6.0360 7.2924 7.2924 7.4551 7.4551 8.0409 8.0409 9.2275 9.2275 9.4585 9.4585 12.5185 12.5185 12.5995 12.5995 15.6017 15.6017 17.0319 17.0319 19.1690 19.1690 19.2233 19.2233 19.8183 19.8183 21.6204 21.6204 24.0113 24.0113 k = 0.2562 0.1479 0.4185 ( 1163 PWs) bands (ev): 2.3016 2.3016 5.0018 5.0018 6.0913 6.0913 7.2867 7.2867 7.4476 7.4476 8.0425 8.0425 9.3045 9.3045 9.5106 9.5106 12.6326 12.6326 12.6498 12.6498 15.4746 15.4746 16.9603 16.9603 19.0305 19.0305 19.1532 19.1532 19.6937 19.6937 21.9156 21.9156 23.9305 23.9305 k = 0.2500 0.1443 0.4082 ( 1159 PWs) bands (ev): 2.1957 2.1957 5.0507 5.0507 6.1453 6.1453 7.2804 7.2804 7.4419 7.4419 8.0425 8.0425 9.3833 9.3833 9.5682 9.5682 12.6947 12.6947 12.7567 12.7567 15.3499 15.3499 16.8911 16.8911 18.8927 18.8927 19.0849 19.0849 19.5686 19.5686 22.2085 22.2085 23.8565 23.8565 k = 0.2437 0.1407 0.3980 ( 1167 PWs) bands (ev): 2.0914 2.0914 5.1004 5.1004 6.1976 6.1976 7.2732 7.2732 7.4382 7.4382 8.0407 8.0407 9.4637 9.4637 9.6314 9.6314 12.7490 12.7490 12.8758 12.8758 15.2278 15.2278 16.8243 16.8243 18.7567 18.7567 19.0179 19.0179 19.4432 19.4432 22.4926 22.4926 23.7943 23.7943 k = 0.2375 0.1371 0.3878 ( 1167 PWs) bands (ev): 1.9888 1.9888 5.1509 5.1509 6.2480 6.2480 7.2650 7.2650 7.4369 7.4369 8.0374 8.0374 9.5455 9.5455 9.7004 9.7004 12.8069 12.8069 12.9961 12.9961 15.1085 15.1085 16.7600 16.7600 18.6228 18.6228 18.9526 18.9526 19.3179 19.3179 22.7541 22.7541 23.7566 23.7566 k = 0.2313 0.1335 0.3776 ( 1167 PWs) bands (ev): 1.8880 1.8880 5.2020 5.2020 6.2964 6.2964 7.2557 7.2557 7.4378 7.4378 8.0327 8.0327 9.6284 9.6284 9.7751 9.7751 12.8685 12.8685 13.1171 13.1171 14.9919 14.9919 16.6980 16.6980 18.4913 18.4913 18.8891 18.8891 19.1930 19.1930 22.9624 22.9624 23.7725 23.7725 k = 0.2250 0.1299 0.3674 ( 1167 PWs) bands (ev): 1.7892 1.7892 5.2539 5.2539 6.3424 6.3424 7.2455 7.2455 7.4411 7.4411 8.0267 8.0267 9.7120 9.7120 9.8557 9.8557 12.9339 12.9339 13.2386 13.2386 14.8784 14.8784 16.6384 16.6384 18.3624 18.3624 18.8274 18.8274 19.0688 19.0688 23.0740 23.0740 23.8815 23.8815 k = 0.2188 0.1263 0.3572 ( 1163 PWs) bands (ev): 1.6923 1.6923 5.3063 5.3063 6.3860 6.3860 7.2344 7.2344 7.4466 7.4466 8.0197 8.0197 9.7962 9.7962 9.9421 9.9421 13.0033 13.0033 13.3605 13.3605 14.7679 14.7679 16.5810 16.5810 18.2363 18.2363 18.7674 18.7674 18.9459 18.9459 23.0855 23.0855 23.8306 23.8306 k = 0.2125 0.1227 0.3470 ( 1163 PWs) bands (ev): 1.5975 1.5975 5.3593 5.3593 6.4269 6.4269 7.2226 7.2226 7.4541 7.4541 8.0119 8.0119 9.8807 9.8807 10.0341 10.0341 13.0766 13.0766 13.4825 13.4825 14.6608 14.6608 16.5259 16.5259 18.1133 18.1133 18.7083 18.7083 18.8251 18.8251 23.0372 23.0372 23.6219 23.6219 k = 0.2062 0.1191 0.3368 ( 1163 PWs) bands (ev): 1.5049 1.5049 5.4128 5.4128 6.4650 6.4650 7.2104 7.2104 7.4635 7.4635 8.0034 8.0034 9.9655 9.9655 10.1315 10.1315 13.1537 13.1537 13.6045 13.6045 14.5571 14.5571 16.4730 16.4730 17.9936 17.9936 18.6464 18.6464 18.7106 18.7106 22.9574 22.9574 23.4079 23.4079 k = 0.2000 0.1155 0.3266 ( 1165 PWs) bands (ev): 1.4145 1.4145 5.4667 5.4667 6.5001 6.5001 7.1978 7.1978 7.4746 7.4746 7.9946 7.9946 10.0505 10.0505 10.2340 10.2340 13.2347 13.2347 13.7262 13.7262 14.4572 14.4572 16.4222 16.4222 17.8776 17.8776 18.5618 18.5618 18.6222 18.6222 22.8577 22.8577 23.1915 23.1915 k = 0.1938 0.1119 0.3164 ( 1169 PWs) bands (ev): 1.3264 1.3264 5.5210 5.5210 6.5322 6.5322 7.1850 7.1850 7.4873 7.4873 7.9857 7.9857 10.1355 10.1355 10.3414 10.3414 13.3194 13.3194 13.8473 13.8473 14.3613 14.3613 16.3736 16.3736 17.7656 17.7656 18.4515 18.4515 18.5633 18.5633 22.7415 22.7415 22.9747 22.9747 k = 0.1875 0.1083 0.3062 ( 1169 PWs) bands (ev): 1.2407 1.2407 5.5755 5.5755 6.5612 6.5612 7.1721 7.1721 7.5013 7.5013 7.9767 7.9767 10.2204 10.2204 10.4534 10.4534 13.4078 13.4078 13.9674 13.9674 14.2698 14.2698 16.3271 16.3271 17.6580 17.6580 18.3369 18.3369 18.5126 18.5126 22.6076 22.6076 22.7606 22.7606 k = 0.1812 0.1046 0.2960 ( 1165 PWs) bands (ev): 1.1574 1.1574 5.6303 5.6303 6.5870 6.5870 7.1592 7.1592 7.5165 7.5165 7.9679 7.9679 10.3049 10.3049 10.5698 10.5698 13.4996 13.4996 14.0859 14.0859 14.1831 14.1831 16.2826 16.2826 17.5553 17.5553 18.2228 18.2228 18.4653 18.4653 22.4492 22.4492 22.5569 22.5569 k = 0.1750 0.1010 0.2858 ( 1167 PWs) bands (ev): 1.0765 1.0765 5.6852 5.6852 6.6098 6.6098 7.1464 7.1464 7.5329 7.5329 7.9594 7.9594 10.3885 10.3885 10.6905 10.6905 13.5948 13.5948 14.1011 14.1011 14.2031 14.2031 16.2401 16.2401 17.4580 17.4580 18.1102 18.1102 18.4206 18.4206 22.2592 22.2592 22.3710 22.3710 k = 0.1688 0.0974 0.2756 ( 1175 PWs) bands (ev): 0.9982 0.9982 5.7401 5.7401 6.6296 6.6296 7.1338 7.1338 7.5501 7.5501 7.9514 7.9514 10.4710 10.4710 10.8155 10.8155 13.6931 13.6931 14.0253 14.0253 14.3172 14.3172 16.1995 16.1995 17.3667 17.3667 17.9995 17.9995 18.3782 18.3782 22.0491 22.0491 22.1917 22.1917 k = 0.1625 0.0938 0.2654 ( 1175 PWs) bands (ev): 0.9224 0.9224 5.7949 5.7949 6.6465 6.6465 7.1215 7.1215 7.5680 7.5680 7.9440 7.9440 10.5516 10.5516 10.9444 10.9444 13.7939 13.7939 13.9560 13.9560 14.4281 14.4281 16.1609 16.1609 17.2822 17.2822 17.8909 17.8909 18.3379 18.3379 21.8324 21.8324 22.0066 22.0066 k = 0.1562 0.0902 0.2552 ( 1171 PWs) bands (ev): 0.8493 0.8493 5.8495 5.8495 6.6607 6.6607 7.1094 7.1094 7.5865 7.5865 7.9372 7.9372 10.6299 10.6299 11.0774 11.0774 13.8801 13.8801 13.9107 13.9107 14.5348 14.5348 16.1241 16.1241 17.2053 17.2053 17.7846 17.7846 18.2997 18.2997 21.6140 21.6140 21.8120 21.8120 k = 0.1500 0.0866 0.2449 ( 1165 PWs) bands (ev): 0.7787 0.7787 5.9038 5.9038 6.6723 6.6723 7.0977 7.0977 7.6054 7.6054 7.9311 7.9311 10.7052 10.7052 11.2143 11.2143 13.8343 13.8343 14.0073 14.0073 14.6364 14.6364 16.0891 16.0891 17.1370 17.1370 17.6805 17.6805 18.2635 18.2635 21.3959 21.3959 21.6077 21.6077 k = 0.1437 0.0830 0.2347 ( 1167 PWs) bands (ev): 0.7108 0.7108 5.9576 5.9576 6.6815 6.6815 7.0863 7.0863 7.6246 7.6246 7.9258 7.9258 10.7767 10.7767 11.3550 11.3550 13.7873 13.7873 14.1154 14.1154 14.7317 14.7317 16.0560 16.0560 17.0785 17.0785 17.5789 17.5789 18.2292 18.2292 21.1788 21.1788 21.3947 21.3947 k = 0.1375 0.0794 0.2245 ( 1171 PWs) bands (ev): 0.6456 0.6456 6.0108 6.0108 6.6885 6.6885 7.0753 7.0753 7.6440 7.6440 7.9213 7.9213 10.8437 10.8437 11.4994 11.4994 13.7488 13.7488 14.2257 14.2257 14.8193 14.8193 16.0245 16.0245 17.0309 17.0309 17.4797 17.4797 18.1968 18.1968 20.9632 20.9632 21.1746 21.1746 k = 0.1313 0.0758 0.2143 ( 1167 PWs) bands (ev): 0.5832 0.5832 6.0633 6.0633 6.6936 6.6936 7.0647 7.0647 7.6634 7.6634 7.9174 7.9174 10.9055 10.9055 11.6474 11.6474 13.7200 13.7200 14.3375 14.3375 14.8979 14.8979 15.9948 15.9948 16.9954 16.9954 17.3830 17.3830 18.1663 18.1663 20.7496 20.7496 20.9492 20.9492 k = 0.1250 0.0722 0.2041 ( 1169 PWs) bands (ev): 0.5235 0.5235 6.1148 6.1148 6.6969 6.6969 7.0546 7.0546 7.6827 7.6827 7.9143 7.9143 10.9612 10.9612 11.7990 11.7990 13.7015 13.7015 14.4503 14.4503 14.9663 14.9663 15.9667 15.9667 16.9731 16.9731 17.2890 17.2890 18.1376 18.1376 20.5378 20.5378 20.7202 20.7202 k = 0.1187 0.0686 0.1939 ( 1169 PWs) bands (ev): 0.4665 0.4665 6.1652 6.1652 6.6988 6.6988 7.0450 7.0450 7.7018 7.7018 7.9119 7.9119 11.0103 11.0103 11.9541 11.9541 13.6941 13.6941 14.5635 14.5635 15.0234 15.0234 15.9402 15.9402 16.9644 16.9644 17.1980 17.1980 18.1107 18.1107 20.3277 20.3277 20.4898 20.4898 k = 0.1125 0.0650 0.1837 ( 1169 PWs) bands (ev): 0.4124 0.4124 6.2143 6.2143 6.6993 6.6993 7.0361 7.0361 7.7207 7.7207 7.9102 7.9102 11.0523 11.0523 12.1124 12.1124 13.6982 13.6982 14.6765 14.6765 15.0688 15.0688 15.9153 15.9153 16.9680 16.9680 17.1116 17.1116 18.0854 18.0854 20.1181 20.1181 20.2607 20.2607 k = 0.1062 0.0613 0.1735 ( 1169 PWs) bands (ev): 0.3611 0.3611 6.2619 6.2619 6.6988 6.6988 7.0277 7.0277 7.7391 7.7391 7.9090 7.9090 11.0870 11.0870 12.2740 12.2740 13.7142 13.7142 14.7888 14.7888 15.1023 15.1023 15.8919 15.8919 16.9700 16.9700 17.0435 17.0435 18.0618 18.0618 19.9070 19.9070 20.0366 20.0366 k = 0.1000 0.0577 0.1633 ( 1175 PWs) bands (ev): 0.3126 0.3126 6.3077 6.3077 6.6974 6.6974 7.0201 7.0201 7.7571 7.7571 7.9083 7.9083 11.1142 11.1142 12.4386 12.4386 13.7421 13.7421 14.8991 14.8991 15.1252 15.1252 15.8700 15.8700 16.9160 16.9160 17.0470 17.0470 18.0396 18.0396 19.6915 19.6915 19.8221 19.8221 k = 0.0938 0.0541 0.1531 ( 1175 PWs) bands (ev): 0.2669 0.2669 6.3514 6.3514 6.6953 6.6953 7.0134 7.0134 7.7745 7.7745 7.9081 7.9081 11.1342 11.1342 12.6061 12.6061 13.7818 13.7818 15.0052 15.0052 15.1401 15.1401 15.8496 15.8496 16.8366 16.8366 17.0897 17.0897 18.0188 18.0188 19.4701 19.4701 19.6202 19.6202 k = 0.0875 0.0505 0.1429 ( 1175 PWs) bands (ev): 0.2242 0.2242 6.3929 6.3929 6.6927 6.6927 7.0076 7.0076 7.7912 7.7912 7.9083 7.9083 11.1474 11.1474 12.7763 12.7763 13.8326 13.8326 15.0936 15.0936 15.1612 15.1612 15.8306 15.8306 16.7548 16.7548 17.1463 17.1463 17.9989 17.9989 19.2449 19.2449 19.4307 19.4307 k = 0.0813 0.0469 0.1327 ( 1183 PWs) bands (ev): 0.1843 0.1843 6.4319 6.4319 6.6897 6.6897 7.0028 7.0028 7.8073 7.8073 7.9087 7.9087 11.1546 11.1546 12.9489 12.9489 13.8939 13.8939 15.1184 15.1184 15.2353 15.2353 15.8131 15.8131 16.6730 16.6730 17.2119 17.2119 17.9794 17.9794 19.0194 19.0194 19.2522 19.2522 k = 0.0750 0.0433 0.1225 ( 1183 PWs) bands (ev): 0.1473 0.1473 6.4681 6.4681 6.6864 6.6864 6.9992 6.9992 7.8226 7.8226 7.9095 7.9095 11.1564 11.1564 13.1237 13.1237 13.9649 13.9649 15.1134 15.1134 15.3295 15.3295 15.7969 15.7969 16.5915 16.5915 17.2834 17.2834 17.9593 17.9593 18.7972 18.7972 19.0841 19.0841 k = 0.0688 0.0397 0.1123 ( 1185 PWs) bands (ev): 0.1133 0.1133 6.5014 6.5014 6.6830 6.6830 6.9967 6.9967 7.8370 7.8370 7.9104 7.9104 11.1539 11.1539 13.3003 13.3003 14.0445 14.0445 15.1013 15.1013 15.4215 15.4215 15.7823 15.7823 16.5100 16.5100 17.3581 17.3581 17.9360 17.9360 18.5826 18.5826 18.9264 18.9264 k = 0.0625 0.0361 0.1021 ( 1185 PWs) bands (ev): 0.0821 0.0821 6.5314 6.5314 6.6796 6.6796 6.9955 6.9955 7.8505 7.8505 7.9114 7.9114 11.1479 11.1479 13.4782 13.4782 14.1316 14.1316 15.0860 15.0860 15.5075 15.5075 15.7690 15.7690 16.4281 16.4281 17.4332 17.4332 17.9034 17.9034 18.3834 18.3834 18.7797 18.7797 k = 0.0563 0.0325 0.0919 ( 1189 PWs) bands (ev): 0.0539 0.0539 6.5580 6.5580 6.6762 6.6762 6.9956 6.9956 7.8629 7.8629 7.9125 7.9125 11.1394 11.1394 13.6567 13.6567 14.2251 14.2251 15.0693 15.0693 15.5855 15.5855 15.7574 15.7574 16.3457 16.3457 17.5060 17.5060 17.8463 17.8463 18.2170 18.2170 18.6452 18.6452 k = 0.0500 0.0289 0.0816 ( 1189 PWs) bands (ev): 0.0287 0.0287 6.5813 6.5813 6.6730 6.6730 6.9967 6.9967 7.8743 7.8743 7.9137 7.9137 11.1294 11.1294 13.8350 13.8350 14.3236 14.3236 15.0526 15.0526 15.6529 15.6529 15.7479 15.7479 16.2626 16.2626 17.5730 17.5730 17.7412 17.7412 18.1095 18.1095 18.5240 18.5240 k = 0.0437 0.0253 0.0714 ( 1189 PWs) bands (ev): 0.0064 0.0064 6.6011 6.6011 6.6700 6.6700 6.9988 6.9988 7.8845 7.8845 7.9148 7.9148 11.1185 11.1185 14.0118 14.0118 14.4259 14.4259 15.0370 15.0370 15.7034 15.7034 15.7447 15.7447 16.1787 16.1787 17.5888 17.5888 17.6339 17.6339 18.0605 18.0605 18.4174 18.4174 k = 0.0375 0.0217 0.0612 ( 1189 PWs) bands (ev): -0.0130 -0.0130 6.6177 6.6177 6.6673 6.6673 7.0016 7.0016 7.8935 7.8935 7.9158 7.9158 11.1075 11.1075 14.1848 14.1848 14.5306 14.5306 15.0236 15.0236 15.7177 15.7177 15.7642 15.7642 16.0948 16.0948 17.4257 17.4257 17.6779 17.6779 18.0449 18.0449 18.3268 18.3268 k = 0.0312 0.0180 0.0510 ( 1187 PWs) bands (ev): -0.0293 -0.0293 6.6311 6.6311 6.6649 6.6649 7.0048 7.0048 7.9012 7.9012 7.9168 7.9168 11.0971 11.0971 14.3508 14.3508 14.6364 14.6364 15.0137 15.0137 15.7134 15.7134 15.7854 15.7854 16.0124 16.0124 17.2661 17.2661 17.7083 17.7083 18.0475 18.0475 18.2531 18.2531 k = 0.0250 0.0144 0.0408 ( 1199 PWs) bands (ev): -0.0427 -0.0427 6.6417 6.6417 6.6629 6.6629 7.0080 7.0080 7.9076 7.9076 7.9176 7.9176 11.0879 11.0879 14.5036 14.5036 14.7418 14.7418 15.0089 15.0089 15.7068 15.7068 15.7874 15.7874 15.9351 15.9351 17.1229 17.1229 17.7239 17.7239 18.0604 18.0604 18.1963 18.1963 k = 0.0187 0.0108 0.0306 ( 1203 PWs) bands (ev): -0.0532 -0.0532 6.6496 6.6496 6.6613 6.6613 7.0110 7.0110 7.9127 7.9127 7.9183 7.9183 11.0802 11.0802 14.6334 14.6334 14.8454 14.8454 15.0115 15.0115 15.6991 15.6991 15.7653 15.7653 15.8693 15.8693 17.0047 17.0047 17.7282 17.7282 18.0777 18.0777 18.1556 18.1556 k = 0.0125 0.0072 0.0204 ( 1203 PWs) bands (ev): -0.0606 -0.0606 6.6550 6.6550 6.6602 6.6602 7.0133 7.0133 7.9163 7.9163 7.9188 7.9188 11.0745 11.0745 14.7277 14.7277 14.9425 14.9425 15.0232 15.0232 15.6893 15.6893 15.7246 15.7246 15.8197 15.8197 16.9175 16.9175 17.7263 17.7263 18.0939 18.0939 18.1288 18.1288 k = 0.0063 0.0036 0.0102 ( 1211 PWs) bands (ev): -0.0651 -0.0651 6.6582 6.6582 6.6595 6.6595 7.0149 7.0149 7.9185 7.9185 7.9191 7.9191 11.0709 11.0709 14.7803 14.7803 15.0182 15.0182 15.0397 15.0397 15.6771 15.6771 15.6861 15.6861 15.7879 15.7879 16.8648 16.8648 17.7231 17.7231 18.1051 18.1051 18.1139 18.1139 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -0.0666 -0.0666 6.6592 6.6592 6.6592 6.6592 7.0154 7.0154 7.9192 7.9192 7.9192 7.9192 11.0697 11.0697 14.7963 14.7963 15.0480 15.0480 15.0480 15.0480 15.6704 15.6704 15.6704 15.6704 15.7769 15.7769 16.8472 16.8472 17.7217 17.7217 18.1091 18.1091 18.1091 18.1091 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -0.0666 -0.0666 6.6592 6.6592 6.6592 6.6592 7.0154 7.0154 7.9192 7.9192 7.9192 7.9192 11.0697 11.0697 14.7963 14.7963 15.0480 15.0480 15.0480 15.0480 15.6704 15.6704 15.6704 15.6704 15.7769 15.7769 16.8472 16.8472 17.7217 17.7217 18.1091 18.1091 18.1091 18.1091 k = 0.0102 0.0059 0.0042 ( 1211 PWs) bands (ev): -0.0651 -0.0651 6.6582 6.6582 6.6595 6.6595 7.0149 7.0149 7.9185 7.9185 7.9190 7.9190 11.0709 11.0709 14.7800 14.7800 15.0177 15.0177 15.0407 15.0407 15.6778 15.6778 15.6852 15.6852 15.7878 15.7878 16.8648 16.8648 17.7232 17.7232 18.1072 18.1072 18.1118 18.1118 k = 0.0204 0.0118 0.0083 ( 1200 PWs) bands (ev): -0.0606 -0.0606 6.6550 6.6550 6.6602 6.6602 7.0133 7.0133 7.9166 7.9166 7.9185 7.9185 11.0745 11.0745 14.7229 14.7229 14.9526 14.9526 15.0198 15.0198 15.6987 15.6987 15.7141 15.7141 15.8181 15.8181 16.9183 16.9183 17.7273 17.7273 18.1014 18.1014 18.1203 18.1203 k = 0.0306 0.0177 0.0125 ( 1203 PWs) bands (ev): -0.0532 -0.0532 6.6495 6.6495 6.6613 6.6613 7.0110 7.0110 7.9134 7.9134 7.9176 7.9176 11.0801 11.0801 14.6135 14.6135 14.8929 14.8929 14.9881 14.9881 15.7303 15.7303 15.7415 15.7415 15.8541 15.8541 17.0080 17.0080 17.7333 17.7333 18.0924 18.0924 18.1355 18.1355 k = 0.0408 0.0236 0.0167 ( 1203 PWs) bands (ev): -0.0428 -0.0428 6.6416 6.6416 6.6629 6.6629 7.0081 7.0081 7.9089 7.9089 7.9163 7.9163 11.0876 11.0876 14.4640 14.4640 14.8463 14.8463 14.9484 14.9484 15.7659 15.7659 15.7692 15.7692 15.8803 15.8803 17.1312 17.1312 17.7401 17.7401 18.0809 18.0809 18.1593 18.1593 k = 0.0510 0.0295 0.0208 ( 1203 PWs) bands (ev): -0.0294 -0.0294 6.6308 6.6308 6.6649 6.6649 7.0050 7.0050 7.9033 7.9033 7.9148 7.9148 11.0965 11.0965 14.2939 14.2939 14.8049 14.8049 14.9035 14.9035 15.7858 15.7858 15.8120 15.8120 15.8930 15.8930 17.2811 17.2811 17.7471 17.7471 18.0680 18.0680 18.1935 18.1935 k = 0.0612 0.0353 0.0250 ( 1203 PWs) bands (ev): -0.0130 -0.0130 6.6170 6.6170 6.6674 6.6674 7.0019 7.0019 7.8965 7.8965 7.9130 7.9130 11.1061 11.1061 14.1146 14.1146 14.7642 14.7642 14.8553 14.8553 15.7947 15.7947 15.8560 15.8560 15.8992 15.8992 17.4488 17.4488 17.7544 17.7544 18.0551 18.0551 18.2407 18.2407 k = 0.0714 0.0412 0.0292 ( 1203 PWs) bands (ev): 0.0063 0.0063 6.5999 6.5999 6.6701 6.6701 6.9994 6.9994 7.8887 7.8887 7.9110 7.9110 11.1158 11.1158 13.9322 13.9322 14.7231 14.7231 14.8053 14.8053 15.7849 15.7849 15.8988 15.8988 15.9087 15.9087 17.6231 17.6231 17.7635 17.7635 18.0437 18.0437 18.3049 18.3049 k = 0.0816 0.0471 0.0333 ( 1191 PWs) bands (ev): 0.0286 0.0286 6.5792 6.5792 6.6733 6.6733 6.9978 6.9978 7.8798 7.8798 7.9089 7.9089 11.1246 11.1246 13.7502 13.7502 14.6813 14.6813 14.7544 14.7544 15.7571 15.7571 15.9229 15.9229 15.9383 15.9383 17.7610 17.7610 17.8076 17.8076 18.0356 18.0356 18.3921 18.3921 k = 0.0918 0.0530 0.0375 ( 1191 PWs) bands (ev): 0.0539 0.0539 6.5547 6.5547 6.6767 6.6767 6.9972 6.9972 7.8700 7.8700 7.9066 7.9066 11.1313 11.1313 13.5713 13.5713 14.6391 14.6391 14.7033 14.7033 15.7174 15.7174 15.9370 15.9370 15.9726 15.9726 17.7828 17.7828 17.9554 17.9554 18.0327 18.0327 18.5110 18.5110 k = 0.1020 0.0589 0.0417 ( 1191 PWs) bands (ev): 0.0820 0.0820 6.5263 6.5263 6.6803 6.6803 6.9980 6.9980 7.8594 7.8594 7.9043 7.9043 11.1346 11.1346 13.3977 13.3977 14.5967 14.5967 14.6527 14.6527 15.6708 15.6708 15.9470 15.9470 16.0000 16.0000 17.8036 17.8036 18.0368 18.0368 18.0848 18.0848 18.6670 18.6670 k = 0.1122 0.0648 0.0458 ( 1185 PWs) bands (ev): 0.1132 0.1132 6.4940 6.4940 6.6842 6.6842 7.0001 7.0001 7.8481 7.8481 7.9019 7.9019 11.1328 11.1328 13.2314 13.2314 14.5544 14.5544 14.6027 14.6027 15.6203 15.6203 15.9506 15.9506 16.0190 16.0190 17.8314 17.8314 18.0496 18.0496 18.1902 18.1902 18.8571 18.8571 k = 0.1224 0.0707 0.0500 ( 1185 PWs) bands (ev): 0.1472 0.1472 6.4580 6.4580 6.6882 6.6882 7.0036 7.0036 7.8361 7.8361 7.8997 7.8997 11.1241 11.1241 13.0746 13.0746 14.5125 14.5125 14.5537 14.5537 15.5681 15.5681 15.9464 15.9464 16.0286 16.0286 17.8681 17.8681 18.0726 18.0726 18.2786 18.2786 19.0721 19.0721 k = 0.1327 0.0766 0.0542 ( 1185 PWs) bands (ev): 0.1841 0.1841 6.4182 6.4182 6.6923 6.6923 7.0084 7.0084 7.8236 7.8236 7.8976 7.8976 11.1063 11.1063 12.9293 12.9293 14.4710 14.4710 14.5058 14.5058 15.5158 15.5158 15.9338 15.9338 16.0280 16.0280 17.9146 17.9146 18.1069 18.1069 18.3568 18.3568 19.3037 19.3037 k = 0.1429 0.0825 0.0583 ( 1173 PWs) bands (ev): 0.2240 0.2240 6.3749 6.3749 6.6965 6.6965 7.0145 7.0145 7.8107 7.8107 7.8958 7.8958 11.0773 11.0773 12.7975 12.7975 14.4302 14.4302 14.4592 14.4592 15.4645 15.4645 15.9125 15.9125 16.0171 16.0171 17.9714 17.9714 18.1529 18.1529 18.4292 18.4292 19.5466 19.5466 k = 0.1531 0.0884 0.0625 ( 1173 PWs) bands (ev): 0.2667 0.2667 6.3281 6.3281 6.7006 6.7006 7.0217 7.0217 7.7974 7.7974 7.8943 7.8943 11.0353 11.0353 12.6812 12.6812 14.3901 14.3901 14.4140 14.4140 15.4153 15.4153 15.8831 15.8831 15.9961 15.9961 18.0385 18.0385 18.2107 18.2107 18.4984 18.4984 19.7974 19.7974 k = 0.1633 0.0943 0.0667 ( 1173 PWs) bands (ev): 0.3123 0.3123 6.2780 6.2780 6.7047 6.7047 7.0298 7.0298 7.7839 7.7839 7.8931 7.8931 10.9787 10.9787 12.5814 12.5814 14.3508 14.3508 14.3702 14.3702 15.3690 15.3690 15.8461 15.8461 15.9658 15.9658 18.1157 18.1157 18.2802 18.2802 18.5659 18.5659 20.0542 20.0542 k = 0.1735 0.1002 0.0708 ( 1173 PWs) bands (ev): 0.3607 0.3607 6.2248 6.2248 6.7086 6.7086 7.0387 7.0387 7.7704 7.7704 7.8925 7.8925 10.9074 10.9074 12.4982 12.4982 14.3123 14.3123 14.3278 14.3278 15.3264 15.3264 15.8025 15.8025 15.9269 15.9269 18.2023 18.2023 18.3607 18.3607 18.6326 18.6326 20.3157 20.3157 k = 0.1837 0.1060 0.0750 ( 1173 PWs) bands (ev): 0.4120 0.4120 6.1685 6.1685 6.7124 6.7124 7.0482 7.0482 7.7569 7.7569 7.8923 7.8923 10.8219 10.8219 12.4309 12.4309 14.2747 14.2747 14.2870 14.2870 15.2881 15.2881 15.7532 15.7532 15.8806 15.8806 18.2979 18.2979 18.4513 18.4513 18.6990 18.6990 20.5810 20.5810 k = 0.1939 0.1119 0.0792 ( 1173 PWs) bands (ev): 0.4660 0.4660 6.1093 6.1093 6.7159 6.7159 7.0582 7.0582 7.7436 7.7436 7.8928 7.8928 10.7241 10.7241 12.3774 12.3774 14.2378 14.2378 14.2476 14.2476 15.2545 15.2545 15.6993 15.6993 15.8281 15.8281 18.4016 18.4016 18.5514 18.5514 18.7658 18.7658 20.8495 20.8495 k = 0.2041 0.1178 0.0833 ( 1173 PWs) bands (ev): 0.5229 0.5229 6.0472 6.0472 6.7191 6.7191 7.0685 7.0685 7.7306 7.7306 7.8939 7.8939 10.6162 10.6162 12.3354 12.3354 14.2018 14.2018 14.2097 14.2097 15.2262 15.2262 15.6416 15.6416 15.7705 15.7705 18.5129 18.5129 18.6601 18.6601 18.8331 18.8331 21.1209 21.1209 k = 0.2143 0.1237 0.0875 ( 1167 PWs) bands (ev): 0.5826 0.5826 5.9823 5.9823 6.7220 6.7220 7.0788 7.0788 7.7180 7.7180 7.8956 7.8956 10.5007 10.5007 12.3022 12.3022 14.1665 14.1665 14.1733 14.1733 15.2033 15.2033 15.5812 15.5812 15.7087 15.7087 18.6311 18.6311 18.7765 18.7765 18.9014 18.9014 21.3948 21.3948 k = 0.2245 0.1296 0.0916 ( 1167 PWs) bands (ev): 0.6449 0.6449 5.9146 5.9146 6.7245 6.7245 7.0891 7.0891 7.7061 7.7061 7.8981 7.8981 10.3802 10.3802 12.2754 12.2754 14.1320 14.1320 14.1383 14.1383 15.1860 15.1860 15.5190 15.5190 15.6437 15.6437 18.7556 18.7556 18.9000 18.9000 18.9709 18.9709 21.6709 21.6709 k = 0.2347 0.1355 0.0958 ( 1173 PWs) bands (ev): 0.7100 0.7100 5.8440 5.8440 6.7266 6.7266 7.0992 7.0992 7.6948 7.6948 7.9014 7.9014 10.2567 10.2567 12.2529 12.2529 14.0982 14.0982 14.1047 14.1047 15.1744 15.1744 15.4556 15.4556 15.5764 15.5764 18.8858 18.8858 19.0300 19.0300 19.0422 19.0422 21.9489 21.9489 k = 0.2449 0.1414 0.1000 ( 1176 PWs) bands (ev): 0.7778 0.7778 5.7707 5.7707 6.7283 6.7283 7.1088 7.1088 7.6845 7.6845 7.9054 7.9054 10.1322 10.1322 12.2330 12.2330 14.0649 14.0649 14.0726 14.0726 15.1682 15.1682 15.3919 15.3919 15.5076 15.5076 19.0207 19.0207 19.1159 19.1159 19.1659 19.1659 22.2287 22.2287 k = 0.2551 0.1473 0.1041 ( 1176 PWs) bands (ev): 0.8482 0.8482 5.6947 5.6947 6.7295 6.7295 7.1179 7.1179 7.6751 7.6751 7.9102 7.9102 10.0081 10.0081 12.2145 12.2145 14.0323 14.0323 14.0418 14.0418 15.1669 15.1669 15.3289 15.3289 15.4379 15.4379 19.1554 19.1554 19.1967 19.1967 19.3073 19.3073 22.5100 22.5100 k = 0.2653 0.1532 0.1083 ( 1170 PWs) bands (ev): 0.9212 0.9212 5.6158 5.6158 6.7303 6.7303 7.1261 7.1261 7.6668 7.6668 7.9158 7.9158 9.8856 9.8856 12.1964 12.1964 14.0002 14.0002 14.0123 14.0123 15.1691 15.1691 15.2684 15.2684 15.3679 15.3679 19.2571 19.2571 19.3175 19.3175 19.4537 19.4537 22.7927 22.7927 k = 0.2755 0.1591 0.1125 ( 1164 PWs) bands (ev): 0.9969 0.9969 5.5342 5.5342 6.7307 6.7307 7.1335 7.1335 7.6597 7.6597 7.9221 7.9221 9.7659 9.7659 12.1782 12.1782 13.9686 13.9686 13.9841 13.9841 15.1657 15.1657 15.2194 15.2194 15.2982 15.2982 19.3389 19.3389 19.4650 19.4650 19.6048 19.6048 23.0765 23.0765 k = 0.2857 0.1650 0.1166 ( 1164 PWs) bands (ev): 1.0750 1.0750 5.4498 5.4498 6.7306 6.7306 7.1398 7.1398 7.6538 7.6538 7.9290 7.9290 9.6496 9.6496 12.1594 12.1594 13.9374 13.9374 13.9572 13.9572 15.1278 15.1278 15.2108 15.2108 15.2291 15.2291 19.4210 19.4210 19.6191 19.6191 19.7604 19.7604 23.3612 23.3612 k = 0.2959 0.1708 0.1208 ( 1164 PWs) bands (ev): 1.1557 1.1557 5.3627 5.3627 6.7302 6.7302 7.1451 7.1451 7.6492 7.6492 7.9366 7.9366 9.5374 9.5374 12.1400 12.1400 13.9066 13.9066 13.9314 13.9314 15.0732 15.0732 15.1612 15.1612 15.2249 15.2249 19.5053 19.5053 19.7777 19.7777 19.9201 19.9201 23.6466 23.6466 k = 0.3061 0.1767 0.1250 ( 1164 PWs) bands (ev): 1.2389 1.2389 5.2728 5.2728 6.7293 6.7293 7.1492 7.1492 7.6459 7.6459 7.9448 7.9448 9.4300 9.4300 12.1198 12.1198 13.8763 13.8763 13.9069 13.9069 15.0177 15.0177 15.0948 15.0948 15.2453 15.2453 19.5922 19.5922 19.9404 19.9404 20.0838 20.0838 23.9322 23.9322 k = 0.3163 0.1826 0.1291 ( 1167 PWs) bands (ev): 1.3244 1.3244 5.1802 5.1802 6.7281 6.7281 7.1521 7.1521 7.6439 7.6439 7.9535 7.9535 9.3277 9.3277 12.0989 12.0989 13.8463 13.8463 13.8835 13.8835 14.9639 14.9639 15.0302 15.0302 15.2694 15.2694 19.6820 19.6820 20.1069 20.1069 20.2513 20.2513 24.2175 24.2175 k = 0.3265 0.1885 0.1333 ( 1167 PWs) bands (ev): 1.4124 1.4124 5.0849 5.0849 6.7266 6.7266 7.1538 7.1538 7.6429 7.6429 7.9625 7.9625 9.2308 9.2308 12.0774 12.0774 13.8168 13.8168 13.8613 13.8613 14.9125 14.9125 14.9678 14.9678 15.2961 15.2961 19.7748 19.7748 20.2771 20.2771 20.4223 20.4223 24.5020 24.5020 k = 0.3367 0.1944 0.1375 ( 1167 PWs) bands (ev): 1.5026 1.5026 4.9871 4.9871 6.7249 6.7249 7.1545 7.1545 7.6429 7.6429 7.9719 7.9719 9.1398 9.1398 12.0557 12.0557 13.7878 13.7878 13.8401 13.8401 14.8638 14.8638 14.9078 14.9078 15.3246 15.3246 19.8706 19.8706 20.4507 20.4507 20.5969 20.5969 24.7840 24.7840 k = 0.3469 0.2003 0.1416 ( 1167 PWs) bands (ev): 1.5951 1.5951 4.8868 4.8868 6.7229 6.7229 7.1542 7.1542 7.6437 7.6437 7.9815 7.9815 9.0547 9.0547 12.0338 12.0338 13.7594 13.7594 13.8200 13.8200 14.8180 14.8180 14.8504 14.8504 15.3543 15.3543 19.9694 19.9694 20.6277 20.6277 20.7747 20.7747 25.0598 25.0598 k = 0.3571 0.2062 0.1458 ( 1161 PWs) bands (ev): 1.6898 1.6898 4.7841 4.7841 6.7207 6.7207 7.1531 7.1531 7.6451 7.6451 7.9912 7.9912 8.9757 8.9757 12.0120 12.0120 13.7316 13.7316 13.8010 13.8010 14.7753 14.7753 14.7960 14.7960 15.3846 15.3846 20.0711 20.0711 20.8079 20.8079 20.9557 20.9557 25.3121 25.3121 k = 0.3673 0.2121 0.1500 ( 1167 PWs) bands (ev): 1.7866 1.7866 4.6792 4.6792 6.7184 6.7184 7.1513 7.1513 7.6470 7.6470 8.0008 8.0008 8.9029 8.9029 11.9906 11.9906 13.7046 13.7046 13.7831 13.7831 14.7357 14.7357 14.7447 14.7447 15.4149 15.4149 20.1756 20.1756 20.9913 20.9913 21.1399 21.1399 25.4135 25.4135 k = 0.3776 0.2180 0.1541 ( 1167 PWs) bands (ev): 1.8854 1.8854 4.5723 4.5723 6.7161 6.7161 7.1489 7.1489 7.6491 7.6491 8.0103 8.0103 8.8363 8.8363 11.9698 11.9698 13.6786 13.6786 13.7662 13.7662 14.6967 14.6967 14.6993 14.6993 15.4448 15.4448 20.2826 20.2826 21.1776 21.1776 21.3271 21.3271 25.2717 25.2717 k = 0.3878 0.2239 0.1583 ( 1161 PWs) bands (ev): 1.9863 1.9863 4.4634 4.4634 6.7137 6.7137 7.1461 7.1461 7.6512 7.6512 8.0196 8.0196 8.7759 8.7759 11.9498 11.9498 13.6537 13.6537 13.7505 13.7505 14.6522 14.6522 14.6662 14.6662 15.4738 15.4738 20.3916 20.3916 21.3670 21.3670 21.5172 21.5172 25.0826 25.0826 k = 0.3980 0.2298 0.1625 ( 1161 PWs) bands (ev): 2.0890 2.0890 4.3529 4.3529 6.7114 6.7114 7.1430 7.1430 7.6533 7.6533 8.0285 8.0285 8.7217 8.7217 11.9308 11.9308 13.6301 13.6301 13.7358 13.7358 14.6112 14.6112 14.6362 14.6362 15.5015 15.5015 20.5020 20.5020 21.5592 21.5592 21.7101 21.7101 24.8899 24.8899 k = 0.4082 0.2357 0.1666 ( 1167 PWs) bands (ev): 2.1935 2.1935 4.2409 4.2409 6.7091 6.7091 7.1398 7.1398 7.6552 7.6552 8.0370 8.0370 8.6735 8.6735 11.9131 11.9131 13.6080 13.6080 13.7223 13.7223 14.5739 14.5739 14.6094 14.6094 15.5275 15.5275 20.6130 20.6130 21.7542 21.7542 21.9058 21.9058 24.7011 24.7011 k = 0.4184 0.2415 0.1708 ( 1167 PWs) bands (ev): 2.2997 2.2997 4.1276 4.1276 6.7070 6.7070 7.1367 7.1367 7.6568 7.6568 8.0448 8.0448 8.6312 8.6312 11.8967 11.8967 13.5876 13.5876 13.7100 13.7100 14.5403 14.5403 14.5857 14.5857 15.5516 15.5516 20.7236 20.7236 21.9519 21.9519 22.1043 22.1043 24.5193 24.5193 k = 0.4286 0.2474 0.1750 ( 1170 PWs) bands (ev): 2.4075 2.4075 4.0132 4.0132 6.7050 6.7050 7.1336 7.1336 7.6581 7.6581 8.0520 8.0520 8.5946 8.5946 11.8820 11.8820 13.5690 13.5690 13.6990 13.6990 14.5107 14.5107 14.5649 14.5649 15.5735 15.5735 20.8322 20.8322 22.1523 22.1523 22.3054 22.3054 24.3468 24.3468 k = 0.4388 0.2533 0.1791 ( 1170 PWs) bands (ev): 2.5168 2.5168 3.8980 3.8980 6.7032 6.7032 7.1308 7.1308 7.6590 7.6590 8.0585 8.0585 8.5634 8.5634 11.8689 11.8689 13.5525 13.5525 13.6892 13.6892 14.4849 14.4849 14.5471 14.5471 15.5928 15.5928 20.9370 20.9370 22.3552 22.3552 22.5090 22.5090 24.1861 24.1861 k = 0.4490 0.2592 0.1833 ( 1164 PWs) bands (ev): 2.6274 2.6274 3.7822 3.7822 6.7016 6.7016 7.1282 7.1282 7.6597 7.6597 8.0641 8.0641 8.5376 8.5376 11.8576 11.8576 13.5383 13.5383 13.6809 13.6809 14.4630 14.4630 14.5322 14.5322 15.6096 15.6096 21.0355 21.0355 22.5605 22.5605 22.7152 22.7152 24.0398 24.0398 k = 0.4592 0.2651 0.1875 ( 1170 PWs) bands (ev): 2.7392 2.7392 3.6660 3.6660 6.7003 6.7003 7.1260 7.1260 7.6601 7.6601 8.0688 8.0688 8.5168 8.5168 11.8483 11.8483 13.5264 13.5264 13.6739 13.6739 14.4451 14.4451 14.5201 14.5201 15.6235 15.6235 21.1245 21.1245 22.7680 22.7680 22.9239 22.9239 23.9114 23.9114 k = 0.4694 0.2710 0.1916 ( 1170 PWs) bands (ev): 2.8520 2.8520 3.5497 3.5497 6.6992 6.6992 7.1243 7.1243 7.6604 7.6604 8.0725 8.0725 8.5009 8.5009 11.8409 11.8409 13.5170 13.5170 13.6685 13.6685 14.4312 14.4312 14.5108 14.5108 15.6344 15.6344 21.2004 21.2004 22.9774 22.9774 23.1349 23.1349 23.8045 23.8045 k = 0.4796 0.2769 0.1958 ( 1170 PWs) bands (ev): 2.9654 2.9654 3.4338 3.4338 6.6985 6.6985 7.1230 7.1230 7.6605 7.6605 8.0752 8.0752 8.4897 8.4897 11.8356 11.8356 13.5102 13.5102 13.6645 13.6645 14.4212 14.4212 14.5042 14.5042 15.6423 15.6423 21.2589 21.2589 23.1878 23.1878 23.3481 23.3481 23.7231 23.7231 k = 0.4898 0.2828 0.2000 ( 1170 PWs) bands (ev): 3.0781 3.0781 3.3196 3.3196 6.6980 6.6980 7.1222 7.1222 7.6605 7.6605 8.0768 8.0768 8.4830 8.4830 11.8324 11.8324 13.5061 13.5061 13.6621 13.6621 14.4153 14.4153 14.5002 14.5002 15.6470 15.6470 21.2960 21.2960 23.3958 23.3958 23.5629 23.5629 23.6682 23.6682 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): 3.1649 3.1649 3.2322 3.2322 6.6979 6.6979 7.1219 7.1219 7.6605 7.6605 8.0773 8.0773 8.4808 8.4808 11.8314 11.8314 13.5048 13.5048 13.6613 13.6613 14.4133 14.4133 14.4989 14.4989 15.6486 15.6486 21.3088 21.3088 23.5556 23.5556 23.6181 23.6181 23.7469 23.7469 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): 3.1649 3.1649 3.2322 3.2322 6.6979 6.6979 7.1219 7.1219 7.6605 7.6605 8.0773 8.0773 8.4808 8.4808 11.8314 11.8314 13.5048 13.5048 13.6613 13.6613 14.4133 14.4133 14.4989 14.4989 15.6486 15.6486 21.3088 21.3088 23.5556 23.5556 23.6181 23.6181 23.7469 23.7469 k = 0.5036 0.2784 0.2100 ( 1170 PWs) bands (ev): 3.1659 3.1659 3.2335 3.2335 6.6973 6.6973 7.1211 7.1211 7.6606 7.6606 8.0773 8.0773 8.4805 8.4805 11.8288 11.8288 13.4804 13.4804 13.6355 13.6355 14.4358 14.4358 14.5225 14.5225 15.6635 15.6635 21.3025 21.3025 23.4196 23.4196 23.5687 23.5687 23.7170 23.7170 k = 0.5071 0.2681 0.2158 ( 1170 PWs) bands (ev): 3.1690 3.1690 3.2375 3.2375 6.6955 6.6955 7.1187 7.1187 7.6607 7.6607 8.0770 8.0770 8.4795 8.4795 11.8207 11.8207 13.4122 13.4122 13.5687 13.5687 14.4961 14.4961 14.5853 14.5853 15.7081 15.7081 21.2835 21.2835 23.2205 23.2205 23.4548 23.4548 23.7397 23.7397 k = 0.5107 0.2577 0.2216 ( 1168 PWs) bands (ev): 3.1740 3.1740 3.2440 3.2440 6.6924 6.6924 7.1148 7.1148 7.6609 7.6609 8.0767 8.0767 8.4780 8.4780 11.8066 11.8066 13.3116 13.3116 13.4797 13.4797 14.5810 14.5810 14.6708 14.6708 15.7824 15.7824 21.2516 21.2516 23.0183 23.0183 23.3391 23.3391 23.7659 23.7659 k = 0.5143 0.2474 0.2275 ( 1166 PWs) bands (ev): 3.1811 3.1811 3.2531 3.2531 6.6877 6.6877 7.1098 7.1098 7.6611 7.6611 8.0762 8.0762 8.4760 8.4760 11.7854 11.7854 13.1921 13.1921 13.3802 13.3802 14.6803 14.6803 14.7659 14.7659 15.8853 15.8853 21.2064 21.2064 22.8211 22.8211 23.2251 23.2251 23.7990 23.7990 k = 0.5179 0.2371 0.2333 ( 1174 PWs) bands (ev): 3.1903 3.1903 3.2648 3.2648 6.6810 6.6810 7.1041 7.1041 7.6614 7.6614 8.0755 8.0755 8.4733 8.4733 11.7554 11.7554 13.0652 13.0652 13.2756 13.2756 14.7862 14.7862 14.8654 14.8654 16.0146 16.0146 21.1473 21.1473 22.6322 22.6322 23.1134 23.1134 23.8396 23.8396 k = 0.5214 0.2268 0.2391 ( 1174 PWs) bands (ev): 3.2014 3.2014 3.2791 3.2791 6.6720 6.6720 7.0981 7.0981 7.6617 7.6617 8.0748 8.0748 8.4701 8.4701 11.7148 11.7148 12.9396 12.9396 13.1684 13.1684 14.8904 14.8904 14.9715 14.9715 16.1668 16.1668 21.0735 21.0735 22.4541 22.4541 23.0042 23.0043 23.8874 23.8874 k = 0.5250 0.2165 0.2449 ( 1172 PWs) bands (ev): 3.2146 3.2146 3.2959 3.2959 6.6601 6.6601 7.0923 7.0923 7.6620 7.6620 8.0740 8.0740 8.4663 8.4663 11.6613 11.6613 12.8217 12.8217 13.0600 13.0600 14.9875 14.9875 15.0880 15.0880 16.3379 16.3379 20.9842 20.9842 22.2885 22.2885 22.8978 22.8978 23.9419 23.9419 k = 0.5286 0.2062 0.2508 ( 1168 PWs) bands (ev): 3.2298 3.2298 3.3153 3.3153 6.6450 6.6450 7.0874 7.0874 7.6622 7.6622 8.0732 8.0732 8.4621 8.4621 11.5931 11.5931 12.7160 12.7160 12.9512 12.9512 15.0784 15.0784 15.2140 15.2140 16.5241 16.5241 20.8790 20.8790 22.1370 22.1370 22.7942 22.7942 24.0023 24.0023 k = 0.5321 0.1959 0.2566 ( 1168 PWs) bands (ev): 3.2469 3.2469 3.3371 3.3371 6.6260 6.6260 7.0839 7.0839 7.6625 7.6625 8.0722 8.0722 8.4574 8.4574 11.5093 11.5093 12.6252 12.6252 12.8427 12.8427 15.1668 15.1668 15.3463 15.3463 16.7221 16.7221 20.7581 20.7581 22.0004 22.0004 22.6936 22.6936 24.0679 24.0679 k = 0.5357 0.1856 0.2624 ( 1170 PWs) bands (ev): 3.2661 3.2661 3.3613 3.3613 6.6028 6.6028 7.0822 7.0822 7.6626 7.6626 8.0712 8.0712 8.4524 8.4524 11.4102 11.4102 12.5501 12.5501 12.7349 12.7349 15.2555 15.2555 15.4828 15.4828 16.9291 16.9291 20.6225 20.6225 21.8785 21.8785 22.5960 22.5960 24.1382 24.1382 k = 0.5393 0.1753 0.2683 ( 1166 PWs) bands (ev): 3.2872 3.2872 3.3879 3.3879 6.5752 6.5752 7.0827 7.0827 7.6627 7.6627 8.0702 8.0702 8.4469 8.4469 11.2977 11.2977 12.4895 12.4895 12.6284 12.6284 15.3463 15.3463 15.6225 15.6225 17.1431 17.1431 20.4740 20.4740 21.7701 21.7701 22.5015 22.5015 24.2124 24.2124 k = 0.5429 0.1650 0.2741 ( 1165 PWs) bands (ev): 3.3102 3.3102 3.4168 3.4168 6.5431 6.5431 7.0855 7.0855 7.6626 7.6626 8.0690 8.0690 8.4412 8.4412 11.1748 11.1748 12.4407 12.4407 12.5241 12.5241 15.4401 15.4401 15.7646 15.7646 17.3622 17.3622 20.3149 20.3149 21.6738 21.6738 22.4102 22.4102 24.2900 24.2900 k = 0.5464 0.1546 0.2799 ( 1169 PWs) bands (ev): 3.3352 3.3352 3.4481 3.4481 6.5064 6.5064 7.0907 7.0907 7.6624 7.6624 8.0677 8.0677 8.4352 8.4352 11.0445 11.0445 12.3941 12.3941 12.4293 12.4293 15.5376 15.5376 15.9085 15.9085 17.5850 17.5850 20.1478 20.1478 21.5877 21.5877 22.3223 22.3223 24.3703 24.3703 k = 0.5500 0.1443 0.2858 ( 1165 PWs) bands (ev): 3.3621 3.3621 3.4815 3.4815 6.4652 6.4652 7.0983 7.0983 7.6620 7.6620 8.0663 8.0663 8.4291 8.4291 10.9096 10.9096 12.3087 12.3087 12.3827 12.3827 15.6391 15.6391 16.0541 16.0541 17.8102 17.8102 19.9750 19.9750 21.5102 21.5102 22.2378 22.2378 24.4528 24.4528 k = 0.5536 0.1340 0.2916 ( 1163 PWs) bands (ev): 3.3909 3.3909 3.5170 3.5170 6.4198 6.4198 7.1081 7.1081 7.6614 7.6614 8.0646 8.0646 8.4230 8.4230 10.7726 10.7726 12.2095 12.2095 12.3577 12.3577 15.7447 15.7447 16.2008 16.2008 18.0364 18.0364 19.7988 19.7988 21.4399 21.4399 22.1570 22.1570 24.5369 24.5369 k = 0.5571 0.1237 0.2974 ( 1163 PWs) bands (ev): 3.4216 3.4216 3.5546 3.5546 6.3702 6.3702 7.1200 7.1200 7.6606 7.6606 8.0626 8.0626 8.4168 8.4168 10.6356 10.6356 12.1105 12.1105 12.3387 12.3387 15.8544 15.8544 16.3486 16.3486 18.2619 18.2619 19.6218 19.6218 21.3757 21.3757 22.0799 22.0799 24.6220 24.6220 k = 0.5607 0.1134 0.3033 ( 1161 PWs) bands (ev): 3.4541 3.4541 3.5942 3.5942 6.3167 6.3167 7.1338 7.1338 7.6596 7.6596 8.0603 8.0603 8.4107 8.4107 10.5001 10.5001 12.0129 12.0129 12.3234 12.3234 15.9682 15.9682 16.4969 16.4969 18.4833 18.4833 19.4475 19.4475 21.3169 21.3169 22.0069 22.0069 24.7075 24.7075 k = 0.5643 0.1031 0.3091 ( 1165 PWs) bands (ev): 3.4884 3.4884 3.6356 3.6356 6.2595 6.2595 7.1493 7.1493 7.6585 7.6585 8.0575 8.0575 8.4048 8.4048 10.3675 10.3675 11.9170 11.9170 12.3108 12.3108 16.0858 16.0858 16.6457 16.6457 18.6909 18.6909 19.2861 19.2861 21.2629 21.2629 21.9379 21.9379 24.7929 24.7929 k = 0.5679 0.0928 0.3149 ( 1165 PWs) bands (ev): 3.5245 3.5245 3.6786 3.6786 6.1987 6.1987 7.1663 7.1663 7.6572 7.6572 8.0543 8.0543 8.3990 8.3990 10.2389 10.2389 11.8230 11.8230 12.3002 12.3002 16.2070 16.2070 16.7945 16.7945 18.8351 18.8351 19.1870 19.1870 21.2135 21.2135 21.8735 21.8735 24.8775 24.8775 k = 0.5714 0.0825 0.3208 ( 1167 PWs) bands (ev): 3.5623 3.5623 3.7233 3.7233 6.1344 6.1344 7.1846 7.1846 7.6558 7.6558 8.0505 8.0505 8.3936 8.3936 10.1152 10.1152 11.7309 11.7309 12.2909 12.2909 16.3314 16.3314 16.9430 16.9430 18.7907 18.7907 19.2753 19.2753 21.1684 21.1684 21.8137 21.8137 24.9607 24.9607 k = 0.5750 0.0722 0.3266 ( 1165 PWs) bands (ev): 3.6018 3.6018 3.7693 3.7693 6.0669 6.0669 7.2041 7.2041 7.6543 7.6543 8.0461 8.0461 8.3883 8.3883 9.9973 9.9973 11.6408 11.6408 12.2828 12.2828 16.4586 16.4586 17.0909 17.0909 18.6422 18.6422 19.4659 19.4659 21.1276 21.1276 21.7589 21.7589 25.0419 25.0419 k = 0.5786 0.0619 0.3324 ( 1165 PWs) bands (ev): 3.6429 3.6429 3.8166 3.8166 5.9963 5.9963 7.2245 7.2245 7.6528 7.6528 8.0413 8.0413 8.3831 8.3831 9.8859 9.8859 11.5528 11.5528 12.2755 12.2755 16.5881 16.5881 17.2377 17.2377 18.4738 18.4738 19.6745 19.6745 21.0912 21.0912 21.7095 21.7095 25.1203 25.1203 k = 0.5821 0.0515 0.3383 ( 1163 PWs) bands (ev): 3.6856 3.6856 3.8649 3.8649 5.9228 5.9228 7.2457 7.2457 7.6514 7.6514 8.0361 8.0361 8.3780 8.3780 9.7816 9.7816 11.4671 11.4671 12.2687 12.2687 16.7191 16.7191 17.3830 17.3830 18.3013 18.3013 19.8845 19.8845 21.0594 21.0594 21.6659 21.6659 25.1952 25.1952 k = 0.5857 0.0412 0.3441 ( 1162 PWs) bands (ev): 3.7299 3.7299 3.9138 3.9138 5.8466 5.8466 7.2675 7.2675 7.6500 7.6500 8.0306 8.0306 8.3727 8.3727 9.6849 9.6849 11.3835 11.3835 12.2624 12.2624 16.8508 16.8508 17.5261 17.5261 18.1291 18.1291 20.0909 20.0909 21.0324 21.0324 21.6286 21.6286 25.2659 25.2659 k = 0.5893 0.0309 0.3499 ( 1164 PWs) bands (ev): 3.7756 3.7756 3.9632 3.9632 5.7679 5.7679 7.2897 7.2897 7.6489 7.6489 8.0251 8.0251 8.3670 8.3670 9.5965 9.5965 11.3023 11.3023 12.2564 12.2564 16.9815 16.9815 17.6664 17.6664 17.9597 17.9597 20.2910 20.2910 21.0107 21.0107 21.5981 21.5981 25.3318 25.3318 k = 0.5929 0.0206 0.3558 ( 1166 PWs) bands (ev): 3.8227 3.8227 4.0125 4.0125 5.6872 5.6872 7.3121 7.3121 7.6481 7.6481 8.0199 8.0199 8.3606 8.3606 9.5167 9.5167 11.2234 11.2234 12.2507 12.2507 17.1083 17.1083 17.7870 17.7870 17.8124 17.8124 20.4829 20.4829 20.9946 20.9946 21.5751 21.5751 25.3923 25.3923 k = 0.5964 0.0103 0.3616 ( 1162 PWs) bands (ev): 3.8711 3.8711 4.0614 4.0614 5.6050 5.6050 7.3345 7.3345 7.6475 7.6475 8.0153 8.0153 8.3532 8.3532 9.4459 9.4459 11.1471 11.1471 12.2452 12.2452 17.2213 17.2213 17.6462 17.6462 17.9376 17.9376 20.6645 20.6645 20.9848 20.9848 21.5601 21.5601 25.4472 25.4472 k = 0.6000 0.0000 0.3674 ( 1162 PWs) bands (ev): 3.9207 3.9207 4.1090 4.1090 5.5219 5.5219 7.3567 7.3567 7.6473 7.6473 8.0119 8.0119 8.3444 8.3444 9.3844 9.3844 11.0733 11.0733 12.2399 12.2399 17.2768 17.2768 17.5561 17.5561 18.0655 18.0655 20.8336 20.8336 20.9820 20.9820 21.5541 21.5541 25.4966 25.4966 k = 0.6036-0.0103 0.3733 ( 1158 PWs) bands (ev): 3.9714 3.9714 4.1545 4.1545 5.4388 5.4388 7.3785 7.3785 7.6475 7.6475 8.0101 8.0101 8.3340 8.3340 9.3323 9.3323 11.0022 11.0022 12.2346 12.2346 17.2010 17.2010 17.5973 17.5973 18.1879 18.1879 20.9780 20.9780 20.9973 20.9973 21.5578 21.5578 25.5415 25.5415 k = 0.6071-0.0206 0.3791 ( 1154 PWs) bands (ev): 4.0231 4.0231 4.1967 4.1967 5.3572 5.3572 7.3997 7.3997 7.6480 7.6480 8.0104 8.0104 8.3217 8.3217 9.2897 9.2897 10.9338 10.9338 12.2295 12.2295 17.0620 17.0620 17.7010 17.7010 18.3038 18.3038 20.9980 20.9980 21.1289 21.1289 21.5719 21.5719 25.5834 25.5834 k = 0.6107-0.0309 0.3849 ( 1152 PWs) bands (ev): 4.0757 4.0757 4.2337 4.2337 5.2787 5.2787 7.4200 7.4200 7.6490 7.6490 8.0133 8.0133 8.3077 8.3077 9.2563 9.2563 10.8684 10.8684 12.2244 12.2244 16.9102 16.9102 17.8158 17.8158 18.4122 18.4122 21.0203 21.0203 21.2492 21.2492 21.5972 21.5972 25.6246 25.6246 k = 0.6143-0.0412 0.3908 ( 1154 PWs) bands (ev): 4.1289 4.1289 4.2632 4.2632 5.2061 5.2061 7.4392 7.4392 7.6504 7.6504 8.0191 8.0191 8.2921 8.2921 9.2318 9.2318 10.8060 10.8060 12.2193 12.2193 16.7563 16.7563 17.9301 17.9301 18.5124 18.5124 21.0525 21.0525 21.3502 21.3502 21.6343 21.6343 25.6666 25.6666 k = 0.6179-0.0515 0.3966 ( 1154 PWs) bands (ev): 4.1824 4.1824 4.2819 4.2819 5.1428 5.1428 7.4570 7.4570 7.6526 7.6526 8.0280 8.0280 8.2753 8.2753 9.2158 9.2158 10.7467 10.7467 12.2144 12.2144 16.6030 16.6030 18.0401 18.0401 18.6037 18.6037 21.0956 21.0956 21.4308 21.4308 21.6834 21.6834 25.7065 25.7065 k = 0.6214-0.0619 0.4024 ( 1154 PWs) bands (ev): 4.2351 4.2351 4.2871 4.2871 5.0929 5.0929 7.4727 7.4727 7.6558 7.6558 8.0400 8.0400 8.2580 8.2580 9.2077 9.2077 10.6908 10.6908 12.2094 12.2094 16.4515 16.4515 18.1437 18.1437 18.6857 18.6857 21.1504 21.1504 21.4909 21.4909 21.7445 21.7445 25.7305 25.7305 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.6188-0.0686 0.4185 ( 1154 PWs) bands (ev): 4.2631 4.2631 4.3001 4.3001 5.0605 5.0605 7.4844 7.4844 7.6591 7.6591 8.0562 8.0562 8.2425 8.2425 9.2062 9.2062 10.6194 10.6194 12.2282 12.2282 16.3039 16.3039 18.1918 18.1918 18.8049 18.8049 21.1550 21.1550 21.5336 21.5336 21.8798 21.8798 25.7098 25.7098 k = 0.6125-0.0650 0.4287 ( 1155 PWs) bands (ev): 4.2649 4.2649 4.3029 4.3029 5.0612 5.0612 7.4794 7.4794 7.6552 7.6552 8.0611 8.0611 8.2457 8.2457 9.2044 9.2044 10.5661 10.5661 12.2959 12.2959 16.3086 16.3086 18.0796 18.0796 18.9139 18.9139 21.0125 21.0125 21.5408 21.5408 22.0224 22.0224 25.6605 25.6605 k = 0.6062-0.0613 0.4389 ( 1155 PWs) bands (ev): 4.2679 4.2679 4.3075 4.3075 5.0623 5.0623 7.4706 7.4706 7.6500 7.6500 8.0684 8.0684 8.2511 8.2511 9.2013 9.2013 10.4865 10.4865 12.3997 12.3997 16.3165 16.3165 17.9406 17.9406 19.0475 19.0475 20.8402 20.8402 21.5514 21.5514 22.1962 22.1962 25.5862 25.5862 k = 0.6000-0.0577 0.4491 ( 1155 PWs) bands (ev): 4.2721 4.2721 4.3138 4.3138 5.0638 5.0638 7.4575 7.4575 7.6448 7.6448 8.0772 8.0772 8.2590 8.2590 9.1968 9.1968 10.3896 10.3896 12.5307 12.5307 16.3275 16.3275 17.7904 17.7904 19.1895 19.1895 20.6570 20.6570 21.5658 21.5658 22.3815 22.3815 25.4946 25.4946 k = 0.5938-0.0541 0.4593 ( 1155 PWs) bands (ev): 4.2774 4.2774 4.3220 4.3220 5.0653 5.0653 7.4395 7.4395 7.6409 7.6409 8.0865 8.0865 8.2693 8.2693 9.1906 9.1906 10.2829 10.2829 12.6817 12.6817 16.3418 16.3418 17.6354 17.6354 19.3332 19.3332 20.4699 20.4699 21.5844 21.5844 22.5707 22.5707 25.3925 25.3925 k = 0.5875-0.0505 0.4695 ( 1161 PWs) bands (ev): 4.2838 4.2838 4.3319 4.3319 5.0668 5.0668 7.4170 7.4170 7.6389 7.6389 8.0957 8.0957 8.2821 8.2821 9.1824 9.1824 10.1723 10.1723 12.8469 12.8469 16.3595 16.3595 17.4780 17.4780 19.4754 19.4754 20.2821 20.2821 21.6072 21.6072 22.7602 22.7602 25.2847 25.2847 k = 0.5813-0.0469 0.4797 ( 1161 PWs) bands (ev): 4.2914 4.2914 4.3435 4.3435 5.0680 5.0680 7.3902 7.3902 7.6392 7.6392 8.1041 8.1041 8.2972 8.2972 9.1719 9.1719 10.0623 10.0623 13.0226 13.0226 16.3805 16.3805 17.3199 17.3199 19.6137 19.6137 20.0954 20.0954 21.6344 21.6344 22.9475 22.9475 25.1747 25.1747 k = 0.5750-0.0433 0.4899 ( 1163 PWs) bands (ev): 4.3002 4.3002 4.3566 4.3566 5.0686 5.0686 7.3601 7.3601 7.6415 7.6415 8.1116 8.1116 8.3142 8.3142 9.1584 9.1584 9.9561 9.9561 13.2058 13.2058 16.4051 16.4051 17.1618 17.1618 19.7460 19.7460 19.9112 19.9112 21.6661 21.6661 23.1305 23.1305 25.0652 25.0652 k = 0.5687-0.0397 0.5001 ( 1165 PWs) bands (ev): 4.3100 4.3100 4.3713 4.3713 5.0681 5.0681 7.3275 7.3275 7.6455 7.6455 8.1183 8.1183 8.3325 8.3325 9.1414 9.1414 9.8568 9.8568 13.3942 13.3942 16.4332 16.4332 17.0042 17.0042 19.7266 19.7266 19.8746 19.8746 21.7023 21.7023 23.3073 23.3073 24.9581 24.9581 k = 0.5625-0.0361 0.5103 ( 1164 PWs) bands (ev): 4.3209 4.3209 4.3873 4.3873 5.0664 5.0664 7.2934 7.2934 7.6509 7.6509 8.1243 8.1243 8.3514 8.3514 9.1202 9.1202 9.7665 9.7665 13.5861 13.5861 16.4650 16.4650 16.8476 16.8476 19.5491 19.5491 19.9916 19.9916 21.7426 21.7426 23.4759 23.4759 24.8553 24.8553 k = 0.5563-0.0325 0.5205 ( 1164 PWs) bands (ev): 4.3329 4.3329 4.4044 4.4044 5.0629 5.0629 7.2586 7.2586 7.6573 7.6573 8.1299 8.1299 8.3704 8.3704 9.0942 9.0942 9.6873 9.6873 13.7799 13.7799 16.5001 16.5001 16.6926 16.6926 19.3753 19.3753 20.0998 20.0998 21.7867 21.7867 23.6338 23.6338 24.7584 24.7584 k = 0.5500-0.0289 0.5307 ( 1164 PWs) bands (ev): 4.3460 4.3460 4.4223 4.4223 5.0574 5.0574 7.2240 7.2240 7.6644 7.6644 8.1355 8.1355 8.3885 8.3885 9.0635 9.0635 9.6205 9.6205 13.9742 13.9742 16.5239 16.5239 16.5540 16.5540 19.2069 19.2069 20.1976 20.1976 21.8338 21.8338 23.7787 23.7787 24.6688 24.6688 k = 0.5437-0.0253 0.5409 ( 1166 PWs) bands (ev): 4.3602 4.3602 4.4406 4.4406 5.0495 5.0495 7.1907 7.1907 7.6717 7.6717 8.1411 8.1411 8.4050 8.4050 9.0291 9.0291 9.5662 9.5662 14.1675 14.1675 16.3834 16.3834 16.5849 16.5849 19.0451 19.0451 20.2841 20.2841 21.8826 21.8826 23.9082 23.9082 24.5882 24.5882 k = 0.5375-0.0217 0.5511 ( 1170 PWs) bands (ev): 4.3754 4.3754 4.4588 4.4588 5.0391 5.0391 7.1594 7.1594 7.6790 7.6790 8.1470 8.1470 8.4191 8.4191 8.9928 8.9928 9.5238 9.5238 14.3584 14.3584 16.2330 16.2330 16.6306 16.6306 18.8916 18.8916 20.3587 20.3587 21.9314 21.9314 24.0197 24.0197 24.5181 24.5181 k = 0.5312-0.0180 0.5613 ( 1166 PWs) bands (ev): 4.3916 4.3916 4.4761 4.4761 5.0264 5.0264 7.1310 7.1310 7.6859 7.6859 8.1534 8.1534 8.4300 8.4300 8.9573 8.9573 9.4919 9.4919 14.5454 14.5454 16.0840 16.0840 16.6788 16.6788 18.7485 18.7485 20.4213 20.4213 21.9783 21.9783 24.1111 24.1111 24.4604 24.4604 k = 0.5250-0.0144 0.5715 ( 1162 PWs) bands (ev): 4.4088 4.4088 4.4912 4.4912 5.0119 5.0119 7.1066 7.1066 7.6921 7.6921 8.1601 8.1601 8.4368 8.4368 8.9256 8.9256 9.4685 9.4685 14.7268 14.7268 15.9369 15.9369 16.7278 16.7278 18.6189 18.6189 20.4717 20.4717 22.0209 22.0209 24.1803 24.1803 24.4173 24.4173 k = 0.5188-0.0108 0.5818 ( 1162 PWs) bands (ev): 4.4270 4.4270 4.5026 4.5026 4.9968 4.9968 7.0866 7.0866 7.6973 7.6973 8.1668 8.1668 8.4395 8.4395 8.8999 8.8999 9.4522 9.4522 14.9011 14.9011 15.7919 15.7919 16.7746 16.7746 18.5069 18.5069 20.5103 20.5103 22.0569 22.0569 24.2254 24.2254 24.3912 24.3912 k = 0.5125-0.0072 0.5920 ( 1164 PWs) bands (ev): 4.4460 4.4460 4.5079 4.5079 4.9828 4.9828 7.0720 7.0720 7.7013 7.7013 8.1730 8.1730 8.4386 8.4386 8.8817 8.8817 9.4416 9.4416 15.0665 15.0665 15.6491 15.6491 16.8151 16.8151 18.4183 18.4183 20.5372 20.5372 22.0844 22.0844 24.2474 24.2474 24.3820 24.3820 k = 0.5062-0.0036 0.6022 ( 1172 PWs) bands (ev): 4.4657 4.4657 4.5049 4.5049 4.9725 4.9725 7.0630 7.0630 7.7037 7.7037 8.1778 8.1778 8.4360 8.4360 8.8714 8.8714 9.4357 9.4357 15.2207 15.2207 15.5093 15.5093 16.8435 16.8435 18.3601 18.3601 20.5530 20.5530 22.1015 22.1015 24.2544 24.2544 24.3823 24.3823 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): 4.4808 4.4808 4.4958 4.4958 4.9686 4.9686 7.0600 7.0600 7.7046 7.7046 8.1797 8.1797 8.4344 8.4344 8.8683 8.8683 9.4339 9.4339 15.3398 15.3398 15.3953 15.3953 16.8541 16.8541 18.3394 18.3394 20.5582 20.5582 22.1074 22.1074 24.2557 24.2557 24.3834 24.3834 k = 0.5000 0.0000 0.6124 ( 1176 PWs) bands (ev): 4.4808 4.4808 4.4958 4.4958 4.9686 4.9686 7.0600 7.0600 7.7046 7.7046 8.1797 8.1797 8.4344 8.4344 8.8683 8.8683 9.4339 9.4339 15.3398 15.3398 15.3953 15.3953 16.8541 16.8541 18.3394 18.3394 20.5582 20.5582 22.1074 22.1074 24.2557 24.2557 24.3834 24.3834 k = 0.5000 0.0072 0.6022 ( 1172 PWs) bands (ev): 4.4739 4.4739 4.4901 4.4901 4.9788 4.9788 7.0622 7.0622 7.7031 7.7031 8.1790 8.1790 8.4333 8.4333 8.8737 8.8737 9.4374 9.4374 15.3327 15.3327 15.3890 15.3890 16.8679 16.8679 18.3438 18.3438 20.5474 20.5474 22.0964 22.0964 24.2568 24.2568 24.3843 24.3843 k = 0.5000 0.0144 0.5920 ( 1164 PWs) bands (ev): 4.4505 4.4505 4.4778 4.4778 5.0074 5.0074 7.0690 7.0690 7.6988 7.6988 8.1771 8.1771 8.4300 8.4300 8.8898 8.8898 9.4478 9.4478 15.3067 15.3067 15.3761 15.3761 16.9081 16.9081 18.3571 18.3571 20.5152 20.5152 22.0638 22.0638 24.2597 24.2597 24.3866 24.3866 k = 0.5000 0.0217 0.5818 ( 1164 PWs) bands (ev): 4.4132 4.4132 4.4612 4.4612 5.0497 5.0497 7.0798 7.0798 7.6918 7.6918 8.1739 8.1739 8.4251 8.4251 8.9162 8.9162 9.4649 9.4649 15.2576 15.2576 15.3642 15.3642 16.9714 16.9714 18.3793 18.3793 20.4624 20.4624 22.0102 22.0102 24.2626 24.2626 24.3898 24.3898 k = 0.5000 0.0289 0.5715 ( 1160 PWs) bands (ev): 4.3677 4.3677 4.4394 4.4394 5.1013 5.1013 7.0943 7.0943 7.6825 7.6825 8.1697 8.1697 8.4189 8.4189 8.9522 8.9522 9.4887 9.4887 15.1899 15.1899 15.3532 15.3532 17.0534 17.0534 18.4100 18.4100 20.3901 20.3901 21.9368 21.9368 24.2632 24.2632 24.3932 24.3932 k = 0.5000 0.0361 0.5613 ( 1160 PWs) bands (ev): 4.3173 4.3173 4.4124 4.4124 5.1590 5.1590 7.1116 7.1116 7.6714 7.6714 8.1646 8.1646 8.4121 8.4121 8.9971 8.9971 9.5187 9.5187 15.1092 15.1092 15.3416 15.3416 17.1504 17.1504 18.4493 18.4493 20.2998 20.2998 21.8448 21.8448 24.2582 24.2582 24.3961 24.3961 k = 0.5000 0.0433 0.5511 ( 1166 PWs) bands (ev): 4.2643 4.2643 4.3808 4.3808 5.2209 5.2209 7.1309 7.1309 7.6591 7.6591 8.1587 8.1587 8.4052 8.4052 9.0505 9.0505 9.5548 9.5548 15.0195 15.0195 15.3288 15.3288 17.2589 17.2589 18.4968 18.4968 20.1932 20.1932 21.7356 21.7356 24.2447 24.2447 24.3979 24.3979 k = 0.5000 0.0505 0.5409 ( 1164 PWs) bands (ev): 4.2099 4.2099 4.3450 4.3450 5.2854 5.2854 7.1512 7.1512 7.6461 7.6461 8.1522 8.1522 8.3985 8.3985 9.1118 9.1118 9.5966 9.5966 14.9239 14.9239 15.3146 15.3146 17.3763 17.3763 18.5524 18.5524 20.0720 20.0720 21.6109 21.6109 24.2207 24.2207 24.3977 24.3977 k = 0.5000 0.0577 0.5307 ( 1166 PWs) bands (ev): 4.1551 4.1551 4.3056 4.3056 5.3518 5.3518 7.1715 7.1715 7.6332 7.6332 8.1453 8.1453 8.3923 8.3923 9.1807 9.1807 9.6437 9.6437 14.8244 14.8244 15.2991 15.2991 17.5007 17.5007 18.6159 18.6159 19.9378 19.9378 21.4719 21.4719 24.1855 24.1855 24.3943 24.3943 k = 0.5000 0.0650 0.5205 ( 1164 PWs) bands (ev): 4.1005 4.1005 4.2632 4.2632 5.4194 5.4194 7.1906 7.1906 7.6212 7.6212 8.1381 8.1381 8.3869 8.3869 9.2568 9.2568 9.6960 9.6960 14.7226 14.7226 15.2825 15.2825 17.6306 17.6306 18.6868 18.6868 19.7923 19.7923 21.3202 21.3202 24.1397 24.1397 24.3865 24.3865 k = 0.5000 0.0722 0.5103 ( 1164 PWs) bands (ev): 4.0463 4.0463 4.2183 4.2183 5.4878 5.4878 7.2074 7.2074 7.6108 7.6108 8.1307 8.1307 8.3824 8.3824 9.3399 9.3399 9.7531 9.7531 14.6196 14.6196 15.2648 15.2648 17.7649 17.7649 18.7649 18.7649 19.6370 19.6370 21.1572 21.1572 24.0848 24.0848 24.3737 24.3737 k = 0.5000 0.0794 0.5001 ( 1168 PWs) bands (ev): 3.9929 3.9929 4.1714 4.1714 5.5566 5.5566 7.2209 7.2209 7.6028 7.6028 8.1233 8.1233 8.3790 8.3790 9.4298 9.4298 9.8149 9.8149 14.5162 14.5162 15.2463 15.2463 17.9027 17.9027 18.8500 18.8500 19.4733 19.4733 20.9841 20.9841 24.0226 24.0226 24.3555 24.3555 k = 0.5000 0.0866 0.4899 ( 1170 PWs) bands (ev): 3.9405 3.9405 4.1232 4.1232 5.6255 5.6255 7.2302 7.2302 7.5977 7.5977 8.1160 8.1160 8.3766 8.3766 9.5261 9.5261 9.8811 9.8811 14.4132 14.4132 15.2272 15.2272 18.0430 18.0430 18.9417 18.9417 19.3028 19.3028 20.8022 20.8022 23.9547 23.9547 24.3325 24.3325 k = 0.5000 0.0938 0.4797 ( 1164 PWs) bands (ev): 3.8892 3.8892 4.0739 4.0739 5.6942 5.6942 7.2348 7.2348 7.5958 7.5958 8.1090 8.1090 8.3753 8.3753 9.6288 9.6288 9.9516 9.9516 14.3112 14.3112 15.2076 15.2076 18.1850 18.1850 19.0393 19.0393 19.1271 19.1271 20.6130 20.6130 23.8830 23.8830 24.3052 24.3052 k = 0.5000 0.1010 0.4695 ( 1164 PWs) bands (ev): 3.8392 3.8392 4.0241 4.0241 5.7625 5.7625 7.2348 7.2348 7.5971 7.5971 8.1024 8.1024 8.3751 8.3751 9.7374 9.7374 10.0262 10.0262 14.2106 14.2106 15.1878 15.1878 18.3267 18.3267 18.9482 18.9482 19.1428 19.1428 20.4177 20.4177 23.8091 23.8091 24.2747 24.2747 k = 0.5000 0.1083 0.4593 ( 1170 PWs) bands (ev): 3.7906 3.7906 3.9740 3.9740 5.8302 5.8302 7.2304 7.2304 7.6009 7.6009 8.0963 8.0963 8.3759 8.3759 9.8515 9.8515 10.1049 10.1049 14.1118 14.1118 15.1677 15.1677 18.4597 18.4597 18.7755 18.7755 19.2504 19.2504 20.2184 20.2184 23.7342 23.7342 24.2418 24.2418 k = 0.5000 0.1155 0.4491 ( 1166 PWs) bands (ev): 3.7435 3.7435 3.9242 3.9242 5.8969 5.8969 7.2225 7.2225 7.6066 7.6066 8.0908 8.0908 8.3776 8.3776 9.9708 9.9708 10.1878 10.1878 14.0152 14.0152 15.1475 15.1475 18.4974 18.4974 18.6960 18.6960 19.3593 19.3593 20.0188 20.0188 23.6595 23.6595 24.2074 24.2074 k = 0.5000 0.1227 0.4389 ( 1166 PWs) bands (ev): 3.6980 3.6980 3.8748 3.8748 5.9626 5.9626 7.2118 7.2118 7.6135 7.6135 8.0859 8.0859 8.3802 8.3802 10.0945 10.0945 10.2753 10.2753 13.9212 13.9212 15.1275 15.1275 18.3432 18.3432 18.8066 18.8066 19.4565 19.4565 19.8326 19.8326 23.5859 23.5859 24.1724 24.1724 k = 0.5000 0.1299 0.4287 ( 1168 PWs) bands (ev): 3.6541 3.6541 3.8260 3.8260 6.0269 6.0269 7.1992 7.1992 7.6208 7.6208 8.0817 8.0817 8.3836 8.3836 10.2211 10.2211 10.3681 10.3681 13.8302 13.8302 15.1075 15.1075 18.1547 18.1547 18.9499 18.9499 19.4625 19.4625 19.7397 19.7397 23.5143 23.5143 24.1373 24.1373 k = 0.5000 0.1371 0.4185 ( 1164 PWs) bands (ev): 3.6118 3.6118 3.7783 3.7783 6.0897 6.0897 7.1853 7.1853 7.6281 7.6281 8.0781 8.0781 8.3877 8.3877 10.3480 10.3480 10.4685 10.4685 13.7424 13.7424 15.0877 15.0877 17.9598 17.9598 19.0982 19.0982 19.3048 19.3048 19.8137 19.8137 23.4453 23.4453 24.1026 24.1026 k = 0.5000 0.1443 0.4082 ( 1164 PWs) bands (ev): 3.5713 3.5713 3.7317 3.7317 6.1507 6.1507 7.1709 7.1709 7.6349 7.6349 8.0753 8.0753 8.3924 8.3924 10.4707 10.4707 10.5805 10.5805 13.6584 13.6584 15.0682 15.0682 17.7623 17.7623 19.0976 19.0976 19.2499 19.2499 19.9385 19.9385 23.3795 23.3795 24.0688 24.0688 k = 0.5000 0.1516 0.3980 ( 1164 PWs) bands (ev): 3.5325 3.5325 3.6865 3.6865 6.2097 6.2097 7.1564 7.1564 7.6409 7.6409 8.0731 8.0731 8.3977 8.3977 10.5852 10.5852 10.7074 10.7074 13.5785 13.5785 15.0489 15.0489 17.5634 17.5634 18.8818 18.8818 19.4001 19.4001 20.0777 20.0777 23.3176 23.3176 24.0360 24.0360 k = 0.5000 0.1588 0.3878 ( 1168 PWs) bands (ev): 3.4955 3.4955 3.6429 3.6429 6.2663 6.2663 7.1423 7.1423 7.6462 7.6462 8.0714 8.0714 8.4033 8.4033 10.6927 10.6927 10.8474 10.8474 13.5033 13.5033 15.0299 15.0299 17.3641 17.3641 18.6615 18.6615 19.5506 19.5506 20.2251 20.2251 23.2599 23.2599 24.0046 24.0046 k = 0.5000 0.1660 0.3776 ( 1168 PWs) bands (ev): 3.4604 3.4604 3.6009 3.6009 6.3203 6.3203 7.1290 7.1290 7.6505 7.6505 8.0703 8.0703 8.4093 8.4093 10.7966 10.7966 10.9965 10.9965 13.4332 13.4332 15.0111 15.0111 17.1647 17.1647 18.4395 18.4395 19.7004 19.7004 20.3787 20.3787 23.2071 23.2071 23.9747 23.9747 k = 0.5000 0.1732 0.3674 ( 1168 PWs) bands (ev): 3.4272 3.4272 3.5607 3.5607 6.3715 6.3715 7.1167 7.1167 7.6541 7.6541 8.0697 8.0697 8.4155 8.4155 10.8987 10.8987 11.1518 11.1518 13.3690 13.3690 14.9925 14.9925 16.9659 16.9659 18.2170 18.2170 19.8488 19.8488 20.5379 20.5379 23.1596 23.1596 23.9464 23.9464 k = 0.5000 0.1804 0.3572 ( 1170 PWs) bands (ev): 3.3958 3.3958 3.5225 3.5225 6.4194 6.4194 7.1060 7.1060 7.6568 7.6568 8.0694 8.0694 8.4218 8.4218 10.9997 10.9997 11.3120 11.3120 13.3112 13.3112 14.9739 14.9739 16.7680 16.7680 17.9949 17.9949 19.9953 19.9953 20.7021 20.7021 23.1180 23.1180 23.9198 23.9198 k = 0.5000 0.1876 0.3470 ( 1170 PWs) bands (ev): 3.3663 3.3663 3.4864 3.4864 6.4638 6.4638 7.0969 7.0969 7.6589 7.6589 8.0694 8.0694 8.4281 8.4281 11.0992 11.0992 11.4760 11.4760 13.2609 13.2609 14.9553 14.9553 16.5714 16.5714 17.7739 17.7739 20.1391 20.1391 20.8713 20.8713 23.0830 23.0830 23.8949 23.8949 k = 0.5000 0.1949 0.3368 ( 1172 PWs) bands (ev): 3.3388 3.3388 3.4523 3.4523 6.5044 6.5044 7.0898 7.0898 7.6604 7.6604 8.0697 8.0697 8.4343 8.4343 11.1965 11.1965 11.6433 11.6433 13.2190 13.2190 14.9363 14.9363 16.3766 16.3766 17.5548 17.5548 20.2794 20.2794 21.0450 21.0450 23.0552 23.0552 23.8717 23.8717 k = 0.5000 0.2021 0.3266 ( 1172 PWs) bands (ev): 3.3133 3.3133 3.4205 3.4205 6.5409 6.5409 7.0848 7.0848 7.6613 7.6613 8.0702 8.0702 8.4404 8.4404 11.2907 11.2907 11.8133 11.8133 13.1867 13.1867 14.9168 14.9168 16.1840 16.1840 17.3384 17.3384 20.4154 20.4154 21.2233 21.2233 23.0354 23.0354 23.8502 23.8502 k = 0.5000 0.2093 0.3164 ( 1172 PWs) bands (ev): 3.2897 3.2897 3.3910 3.3910 6.5731 6.5731 7.0821 7.0821 7.6619 7.6619 8.0708 8.0708 8.4463 8.4463 11.3805 11.3805 11.9854 11.9854 13.1652 13.1652 14.8963 14.8963 15.9941 15.9941 17.1258 17.1258 20.5460 20.5460 21.4058 21.4058 23.0245 23.0245 23.8306 23.8306 k = 0.5000 0.2165 0.3062 ( 1176 PWs) bands (ev): 3.2682 3.2682 3.3639 3.3639 6.6009 6.6009 7.0817 7.0817 7.6622 7.6622 8.0716 8.0716 8.4518 8.4518 11.4645 11.4645 12.1592 12.1592 13.1560 13.1560 14.8741 14.8741 15.8074 15.8074 16.9179 16.9179 20.6699 20.6699 21.5926 21.5926 23.0235 23.0235 23.8126 23.8126 k = 0.5000 0.2237 0.2960 ( 1174 PWs) bands (ev): 3.2486 3.2486 3.3392 3.3392 6.6244 6.6244 7.0834 7.0834 7.6623 7.6623 8.0724 8.0724 8.4570 8.4570 11.5413 11.5413 12.3337 12.3337 13.1603 13.1603 14.8496 14.8496 15.6244 15.6244 16.7163 16.7163 20.7859 20.7859 21.7833 21.7833 23.0333 23.0333 23.7964 23.7964 k = 0.5000 0.2309 0.2858 ( 1168 PWs) bands (ev): 3.2311 3.2311 3.3170 3.3170 6.6437 6.6437 7.0869 7.0869 7.6621 7.6621 8.0732 8.0732 8.4618 8.4618 11.6094 11.6094 12.5081 12.5081 13.1793 13.1793 14.8216 14.8216 15.4461 15.4461 16.5229 16.5229 20.8927 20.8927 21.9780 21.9780 23.0550 23.0550 23.7820 23.7820 k = 0.5000 0.2382 0.2756 ( 1172 PWs) bands (ev): 3.2156 3.2156 3.2973 3.2973 6.6593 6.6593 7.0919 7.0919 7.6619 7.6619 8.0740 8.0740 8.4661 8.4661 11.6679 11.6679 12.6811 12.6811 13.2135 13.2135 14.7886 14.7886 15.2735 15.2735 16.3400 16.3400 20.9890 20.9890 22.1764 22.1764 23.0896 23.0896 23.7692 23.7692 k = 0.5000 0.2454 0.2654 ( 1170 PWs) bands (ev): 3.2022 3.2022 3.2801 3.2801 6.6714 6.6714 7.0977 7.0977 7.6617 7.6617 8.0748 8.0748 8.4699 8.4699 11.7165 11.7165 12.8508 12.8508 13.2626 13.2626 14.7488 14.7488 15.1080 15.1080 16.1708 16.1708 21.0737 21.0737 22.3784 22.3784 23.1375 23.1375 23.7581 23.7581 k = 0.5000 0.2526 0.2552 ( 1170 PWs) bands (ev): 3.1908 3.1908 3.2655 3.2655 6.6806 6.6806 7.1038 7.1038 7.6614 7.6614 8.0755 8.0755 8.4731 8.4731 11.7552 11.7552 13.0145 13.0145 13.3258 13.3258 14.7000 14.7000 14.9521 14.9521 16.0192 16.0192 21.1458 21.1458 22.5837 22.5837 23.1993 23.1993 23.7485 23.7485 k = 0.5000 0.2598 0.2449 ( 1168 PWs) bands (ev): 3.1815 3.1815 3.2536 3.2536 6.6874 6.6874 7.1096 7.1096 7.6611 7.6611 8.0761 8.0761 8.4759 8.4759 11.7847 11.7847 13.1673 13.1673 13.4008 13.4008 14.6403 14.6403 14.8095 14.8095 15.8892 15.8892 21.2048 21.2048 22.7919 22.7919 23.2746 23.2746 23.7404 23.7404 k = 0.5000 0.2670 0.2347 ( 1166 PWs) bands (ev): 3.1742 3.1742 3.2443 3.2443 6.6923 6.6923 7.1147 7.1147 7.6609 7.6609 8.0766 8.0766 8.4780 8.4780 11.8061 11.8061 13.3022 13.3022 13.4843 13.4843 14.5698 14.5698 14.6861 14.6861 15.7850 15.7850 21.2505 21.2505 23.0023 23.0023 23.3628 23.3628 23.7335 23.7335 k = 0.5000 0.2742 0.2245 ( 1170 PWs) bands (ev): 3.1690 3.1690 3.2376 3.2376 6.6955 6.6955 7.1186 7.1186 7.6607 7.6607 8.0770 8.0770 8.4795 8.4795 11.8205 11.8205 13.4096 13.4096 13.5681 13.5681 14.4956 14.4956 14.5886 14.5886 15.7093 15.7093 21.2830 21.2830 23.2131 23.2131 23.4624 23.4624 23.7264 23.7264 k = 0.5000 0.2815 0.2143 ( 1170 PWs) bands (ev): 3.1659 3.1659 3.2336 3.2336 6.6973 6.6973 7.1211 7.1211 7.6606 7.6606 8.0773 8.0773 8.4805 8.4805 11.8287 11.8287 13.4799 13.4799 13.6350 13.6350 14.4362 14.4362 14.5230 14.5230 15.6638 15.6638 21.3023 21.3023 23.4172 23.4172 23.5690 23.5690 23.7150 23.7150 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): 3.1649 3.1649 3.2322 3.2322 6.6979 6.6979 7.1219 7.1219 7.6605 7.6605 8.0773 8.0773 8.4808 8.4808 11.8314 11.8314 13.5048 13.5048 13.6613 13.6613 14.4133 14.4133 14.4989 14.4989 15.6486 15.6486 21.3088 21.3088 23.5556 23.5556 23.6181 23.6181 23.7469 23.7469 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): 3.1649 3.1649 3.2322 3.2322 6.6979 6.6979 7.1219 7.1219 7.6605 7.6605 8.0773 8.0773 8.4808 8.4808 11.8314 11.8314 13.5048 13.5048 13.6613 13.6613 14.4133 14.4133 14.4989 14.4989 15.6486 15.6486 21.3088 21.3088 23.5556 23.5556 23.6181 23.6181 23.7469 23.7469 k = 0.4964 0.2866 0.2158 ( 1170 PWs) bands (ev): 3.1659 3.1659 3.2335 3.2335 6.6973 6.6973 7.1211 7.1211 7.6606 7.6606 8.0773 8.0773 8.4805 8.4805 11.8288 11.8288 13.4804 13.4804 13.6355 13.6355 14.4358 14.4358 14.5225 14.5225 15.6635 15.6635 21.3025 21.3025 23.4196 23.4196 23.5687 23.5687 23.7170 23.7170 k = 0.4929 0.2846 0.2275 ( 1170 PWs) bands (ev): 3.1690 3.1690 3.2375 3.2375 6.6955 6.6955 7.1187 7.1187 7.6607 7.6607 8.0770 8.0770 8.4795 8.4795 11.8207 11.8207 13.4122 13.4122 13.5687 13.5687 14.4961 14.4961 14.5853 14.5853 15.7081 15.7081 21.2835 21.2835 23.2205 23.2205 23.4548 23.4548 23.7397 23.7397 k = 0.4893 0.2825 0.2391 ( 1168 PWs) bands (ev): 3.1740 3.1740 3.2440 3.2440 6.6924 6.6924 7.1148 7.1148 7.6609 7.6609 8.0767 8.0767 8.4780 8.4780 11.8066 11.8066 13.3116 13.3116 13.4797 13.4797 14.5810 14.5810 14.6708 14.6708 15.7824 15.7824 21.2516 21.2516 23.0183 23.0183 23.3391 23.3391 23.7659 23.7659 k = 0.4857 0.2804 0.2508 ( 1166 PWs) bands (ev): 3.1811 3.1811 3.2531 3.2531 6.6877 6.6877 7.1098 7.1098 7.6611 7.6611 8.0762 8.0762 8.4760 8.4760 11.7854 11.7854 13.1921 13.1921 13.3802 13.3802 14.6803 14.6803 14.7659 14.7659 15.8853 15.8853 21.2064 21.2064 22.8211 22.8211 23.2251 23.2251 23.7990 23.7990 k = 0.4821 0.2784 0.2624 ( 1174 PWs) bands (ev): 3.1903 3.1903 3.2648 3.2648 6.6810 6.6810 7.1041 7.1041 7.6614 7.6614 8.0755 8.0755 8.4733 8.4733 11.7554 11.7554 13.0652 13.0652 13.2756 13.2756 14.7862 14.7862 14.8654 14.8654 16.0146 16.0146 21.1473 21.1473 22.6322 22.6322 23.1134 23.1134 23.8396 23.8396 k = 0.4786 0.2763 0.2741 ( 1174 PWs) bands (ev): 3.2014 3.2014 3.2791 3.2791 6.6720 6.6720 7.0981 7.0981 7.6617 7.6617 8.0748 8.0748 8.4701 8.4701 11.7148 11.7148 12.9396 12.9396 13.1684 13.1684 14.8904 14.8904 14.9715 14.9715 16.1668 16.1668 21.0735 21.0735 22.4541 22.4541 23.0042 23.0043 23.8874 23.8874 k = 0.4750 0.2742 0.2858 ( 1172 PWs) bands (ev): 3.2146 3.2146 3.2959 3.2959 6.6601 6.6601 7.0923 7.0923 7.6620 7.6620 8.0740 8.0740 8.4663 8.4663 11.6613 11.6613 12.8217 12.8217 13.0600 13.0600 14.9875 14.9875 15.0880 15.0880 16.3379 16.3379 20.9842 20.9842 22.2885 22.2885 22.8978 22.8978 23.9419 23.9419 k = 0.4714 0.2722 0.2974 ( 1168 PWs) bands (ev): 3.2298 3.2298 3.3153 3.3153 6.6450 6.6450 7.0874 7.0874 7.6622 7.6622 8.0732 8.0732 8.4621 8.4621 11.5931 11.5931 12.7160 12.7160 12.9512 12.9512 15.0784 15.0784 15.2140 15.2140 16.5241 16.5241 20.8790 20.8790 22.1370 22.1370 22.7942 22.7942 24.0023 24.0023 k = 0.4679 0.2701 0.3091 ( 1168 PWs) bands (ev): 3.2469 3.2469 3.3371 3.3371 6.6260 6.6260 7.0839 7.0839 7.6625 7.6625 8.0722 8.0722 8.4574 8.4574 11.5093 11.5093 12.6252 12.6252 12.8427 12.8427 15.1668 15.1668 15.3463 15.3463 16.7221 16.7221 20.7581 20.7581 22.0004 22.0004 22.6936 22.6936 24.0679 24.0679 k = 0.4643 0.2681 0.3208 ( 1170 PWs) bands (ev): 3.2661 3.2661 3.3613 3.3613 6.6028 6.6028 7.0822 7.0822 7.6626 7.6626 8.0712 8.0712 8.4524 8.4524 11.4102 11.4102 12.5501 12.5501 12.7349 12.7349 15.2555 15.2555 15.4828 15.4828 16.9291 16.9291 20.6225 20.6225 21.8785 21.8785 22.5960 22.5960 24.1382 24.1382 k = 0.4607 0.2660 0.3324 ( 1166 PWs) bands (ev): 3.2872 3.2872 3.3879 3.3879 6.5752 6.5752 7.0827 7.0827 7.6627 7.6627 8.0702 8.0702 8.4469 8.4469 11.2977 11.2977 12.4895 12.4895 12.6284 12.6284 15.3463 15.3463 15.6225 15.6225 17.1431 17.1431 20.4740 20.4740 21.7701 21.7701 22.5015 22.5015 24.2124 24.2124 k = 0.4571 0.2639 0.3441 ( 1165 PWs) bands (ev): 3.3102 3.3102 3.4168 3.4168 6.5431 6.5431 7.0855 7.0855 7.6626 7.6626 8.0690 8.0690 8.4412 8.4412 11.1748 11.1748 12.4407 12.4407 12.5241 12.5241 15.4401 15.4401 15.7646 15.7646 17.3622 17.3622 20.3149 20.3149 21.6738 21.6738 22.4102 22.4102 24.2900 24.2900 k = 0.4536 0.2619 0.3558 ( 1169 PWs) bands (ev): 3.3352 3.3352 3.4481 3.4481 6.5064 6.5064 7.0907 7.0907 7.6624 7.6624 8.0677 8.0677 8.4352 8.4352 11.0445 11.0445 12.3941 12.3941 12.4293 12.4293 15.5376 15.5376 15.9085 15.9085 17.5850 17.5850 20.1478 20.1478 21.5877 21.5877 22.3223 22.3223 24.3703 24.3703 k = 0.4500 0.2598 0.3674 ( 1165 PWs) bands (ev): 3.3621 3.3621 3.4815 3.4815 6.4652 6.4652 7.0983 7.0983 7.6620 7.6620 8.0663 8.0663 8.4291 8.4291 10.9096 10.9096 12.3087 12.3087 12.3827 12.3827 15.6391 15.6391 16.0541 16.0541 17.8102 17.8102 19.9750 19.9750 21.5102 21.5102 22.2378 22.2378 24.4528 24.4528 k = 0.4464 0.2577 0.3791 ( 1163 PWs) bands (ev): 3.3909 3.3909 3.5170 3.5170 6.4198 6.4198 7.1081 7.1081 7.6614 7.6614 8.0646 8.0646 8.4230 8.4230 10.7726 10.7726 12.2095 12.2095 12.3577 12.3577 15.7447 15.7447 16.2008 16.2008 18.0364 18.0364 19.7988 19.7988 21.4399 21.4399 22.1570 22.1570 24.5369 24.5369 k = 0.4429 0.2557 0.3908 ( 1163 PWs) bands (ev): 3.4216 3.4216 3.5546 3.5546 6.3702 6.3702 7.1200 7.1200 7.6606 7.6606 8.0626 8.0626 8.4168 8.4168 10.6356 10.6356 12.1105 12.1105 12.3387 12.3387 15.8544 15.8544 16.3486 16.3486 18.2619 18.2619 19.6218 19.6218 21.3757 21.3757 22.0799 22.0799 24.6220 24.6220 k = 0.4393 0.2536 0.4024 ( 1161 PWs) bands (ev): 3.4541 3.4541 3.5942 3.5942 6.3167 6.3167 7.1338 7.1338 7.6596 7.6596 8.0603 8.0603 8.4107 8.4107 10.5001 10.5001 12.0129 12.0129 12.3234 12.3234 15.9682 15.9682 16.4969 16.4969 18.4833 18.4833 19.4475 19.4475 21.3169 21.3169 22.0069 22.0069 24.7075 24.7075 k = 0.4357 0.2516 0.4141 ( 1165 PWs) bands (ev): 3.4884 3.4884 3.6356 3.6356 6.2595 6.2595 7.1493 7.1493 7.6585 7.6585 8.0575 8.0575 8.4048 8.4048 10.3675 10.3675 11.9170 11.9170 12.3108 12.3108 16.0858 16.0858 16.6457 16.6457 18.6909 18.6909 19.2861 19.2861 21.2629 21.2629 21.9379 21.9379 24.7929 24.7929 k = 0.4321 0.2495 0.4257 ( 1165 PWs) bands (ev): 3.5245 3.5245 3.6786 3.6786 6.1987 6.1987 7.1663 7.1663 7.6572 7.6572 8.0543 8.0543 8.3990 8.3990 10.2389 10.2389 11.8230 11.8230 12.3002 12.3002 16.2070 16.2070 16.7945 16.7945 18.8351 18.8351 19.1870 19.1870 21.2135 21.2135 21.8735 21.8735 24.8775 24.8775 k = 0.4286 0.2474 0.4374 ( 1167 PWs) bands (ev): 3.5623 3.5623 3.7233 3.7233 6.1344 6.1344 7.1846 7.1846 7.6558 7.6558 8.0505 8.0505 8.3936 8.3936 10.1152 10.1152 11.7309 11.7309 12.2909 12.2909 16.3314 16.3314 16.9430 16.9430 18.7907 18.7907 19.2753 19.2753 21.1684 21.1684 21.8137 21.8137 24.9607 24.9607 k = 0.4250 0.2454 0.4491 ( 1165 PWs) bands (ev): 3.6018 3.6018 3.7693 3.7693 6.0669 6.0669 7.2041 7.2041 7.6543 7.6543 8.0461 8.0461 8.3883 8.3883 9.9973 9.9973 11.6408 11.6408 12.2828 12.2828 16.4586 16.4586 17.0909 17.0909 18.6422 18.6422 19.4659 19.4659 21.1276 21.1276 21.7589 21.7589 25.0419 25.0419 k = 0.4214 0.2433 0.4607 ( 1165 PWs) bands (ev): 3.6429 3.6429 3.8166 3.8166 5.9963 5.9963 7.2245 7.2245 7.6528 7.6528 8.0413 8.0413 8.3831 8.3831 9.8859 9.8859 11.5528 11.5528 12.2755 12.2755 16.5881 16.5881 17.2377 17.2377 18.4738 18.4738 19.6745 19.6745 21.0912 21.0912 21.7095 21.7095 25.1203 25.1203 k = 0.4179 0.2412 0.4724 ( 1163 PWs) bands (ev): 3.6856 3.6856 3.8649 3.8649 5.9228 5.9228 7.2457 7.2457 7.6514 7.6514 8.0361 8.0361 8.3780 8.3780 9.7816 9.7816 11.4671 11.4671 12.2687 12.2687 16.7191 16.7191 17.3830 17.3830 18.3013 18.3013 19.8845 19.8845 21.0594 21.0594 21.6659 21.6659 25.1952 25.1952 k = 0.4143 0.2392 0.4841 ( 1162 PWs) bands (ev): 3.7299 3.7299 3.9138 3.9138 5.8466 5.8466 7.2675 7.2675 7.6500 7.6500 8.0306 8.0306 8.3727 8.3727 9.6849 9.6849 11.3835 11.3835 12.2624 12.2624 16.8508 16.8508 17.5261 17.5261 18.1291 18.1291 20.0909 20.0909 21.0324 21.0324 21.6286 21.6286 25.2659 25.2659 k = 0.4107 0.2371 0.4957 ( 1164 PWs) bands (ev): 3.7756 3.7756 3.9632 3.9632 5.7679 5.7679 7.2897 7.2897 7.6489 7.6489 8.0251 8.0251 8.3670 8.3670 9.5965 9.5965 11.3023 11.3023 12.2564 12.2564 16.9815 16.9815 17.6664 17.6664 17.9597 17.9597 20.2910 20.2910 21.0107 21.0107 21.5981 21.5981 25.3318 25.3318 k = 0.4071 0.2351 0.5074 ( 1166 PWs) bands (ev): 3.8227 3.8227 4.0125 4.0125 5.6872 5.6872 7.3121 7.3121 7.6481 7.6481 8.0199 8.0199 8.3606 8.3606 9.5167 9.5167 11.2234 11.2234 12.2507 12.2507 17.1083 17.1083 17.7870 17.7870 17.8124 17.8124 20.4829 20.4829 20.9946 20.9946 21.5751 21.5751 25.3923 25.3923 k = 0.4036 0.2330 0.5191 ( 1162 PWs) bands (ev): 3.8711 3.8711 4.0614 4.0614 5.6050 5.6050 7.3345 7.3345 7.6475 7.6475 8.0153 8.0153 8.3532 8.3532 9.4459 9.4459 11.1471 11.1471 12.2452 12.2452 17.2213 17.2213 17.6462 17.6462 17.9376 17.9376 20.6645 20.6645 20.9848 20.9848 21.5601 21.5601 25.4472 25.4472 k = 0.4000 0.2309 0.5307 ( 1162 PWs) bands (ev): 3.9207 3.9207 4.1090 4.1090 5.5219 5.5219 7.3567 7.3567 7.6473 7.6473 8.0119 8.0119 8.3444 8.3444 9.3844 9.3844 11.0733 11.0733 12.2399 12.2399 17.2768 17.2768 17.5561 17.5561 18.0655 18.0655 20.8336 20.8336 20.9820 20.9820 21.5541 21.5541 25.4966 25.4966 k = 0.3964 0.2289 0.5424 ( 1158 PWs) bands (ev): 3.9714 3.9714 4.1545 4.1545 5.4388 5.4388 7.3785 7.3785 7.6475 7.6475 8.0101 8.0101 8.3340 8.3340 9.3323 9.3323 11.0022 11.0022 12.2346 12.2346 17.2010 17.2010 17.5973 17.5973 18.1879 18.1879 20.9780 20.9780 20.9973 20.9973 21.5578 21.5578 25.5415 25.5415 k = 0.3929 0.2268 0.5541 ( 1154 PWs) bands (ev): 4.0231 4.0231 4.1967 4.1967 5.3572 5.3572 7.3997 7.3997 7.6480 7.6480 8.0104 8.0104 8.3217 8.3217 9.2897 9.2897 10.9338 10.9338 12.2295 12.2295 17.0620 17.0620 17.7010 17.7010 18.3038 18.3038 20.9980 20.9980 21.1289 21.1289 21.5719 21.5719 25.5834 25.5834 k = 0.3893 0.2248 0.5657 ( 1152 PWs) bands (ev): 4.0757 4.0757 4.2337 4.2337 5.2787 5.2787 7.4200 7.4200 7.6490 7.6490 8.0133 8.0133 8.3077 8.3077 9.2563 9.2563 10.8684 10.8684 12.2244 12.2244 16.9102 16.9102 17.8158 17.8158 18.4122 18.4122 21.0203 21.0203 21.2492 21.2492 21.5972 21.5972 25.6246 25.6246 k = 0.3857 0.2227 0.5774 ( 1154 PWs) bands (ev): 4.1289 4.1289 4.2632 4.2632 5.2061 5.2061 7.4392 7.4392 7.6504 7.6504 8.0191 8.0191 8.2921 8.2921 9.2318 9.2318 10.8060 10.8060 12.2193 12.2193 16.7563 16.7563 17.9301 17.9301 18.5124 18.5124 21.0525 21.0525 21.3502 21.3502 21.6343 21.6343 25.6666 25.6666 k = 0.3821 0.2206 0.5890 ( 1154 PWs) bands (ev): 4.1824 4.1824 4.2819 4.2819 5.1428 5.1428 7.4570 7.4570 7.6526 7.6526 8.0280 8.0280 8.2753 8.2753 9.2158 9.2158 10.7467 10.7467 12.2144 12.2144 16.6030 16.6030 18.0401 18.0401 18.6037 18.6037 21.0956 21.0956 21.4308 21.4308 21.6834 21.6834 25.7065 25.7065 k = 0.3786 0.2186 0.6007 ( 1154 PWs) bands (ev): 4.2351 4.2351 4.2871 4.2871 5.0929 5.0929 7.4727 7.4727 7.6558 7.6558 8.0400 8.0400 8.2580 8.2580 9.2077 9.2077 10.6908 10.6908 12.2094 12.2094 16.4515 16.4515 18.1437 18.1437 18.6857 18.6857 21.1504 21.1504 21.4909 21.4909 21.7445 21.7445 25.7305 25.7305 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): 4.2625 4.2625 4.2992 4.2992 5.0602 5.0602 7.4859 7.4859 7.6605 7.6605 8.0545 8.0545 8.2415 8.2415 9.2068 9.2068 10.6383 10.6383 12.2045 12.2045 16.3023 16.3023 18.2397 18.2397 18.7581 18.7581 21.2177 21.2177 21.5305 21.5305 21.8177 21.8177 25.7272 25.7272 k = 0.6188-0.0830 0.4082 ( 1154 PWs) bands (ev): 4.2368 4.2368 4.3740 4.3740 5.0214 5.0214 7.5067 7.5067 7.6702 7.6702 8.0823 8.0823 8.2182 8.2182 9.2115 9.2115 10.5506 10.5506 12.1960 12.1960 16.0456 16.0456 18.4006 18.4006 18.8773 18.8773 21.3480 21.3480 21.5790 21.5790 21.9558 21.9558 25.6927 25.6927 k = 0.6125-0.0938 0.4082 ( 1152 PWs) bands (ev): 4.2112 4.2112 4.4425 4.4425 4.9867 4.9867 7.5275 7.5275 7.6798 7.6798 8.1081 8.1081 8.2071 8.2071 9.2167 9.2167 10.4652 10.4652 12.1876 12.1876 15.7933 15.7933 18.5623 18.5623 18.9985 18.9985 21.4806 21.4806 21.6216 21.6216 22.0916 22.0916 25.6439 25.6439 k = 0.6062-0.1046 0.4082 ( 1152 PWs) bands (ev): 4.1868 4.1868 4.5022 4.5022 4.9574 4.9574 7.5475 7.5475 7.6894 7.6894 8.1202 8.1202 8.2205 8.2205 9.2222 9.2222 10.3821 10.3821 12.1791 12.1791 15.5460 15.5460 18.7244 18.7244 19.1216 19.1216 21.6149 21.6149 21.6592 21.6592 22.2245 22.2245 25.5808 25.5808 k = 0.6000-0.1155 0.4082 ( 1152 PWs) bands (ev): 4.1637 4.1637 4.5512 4.5512 4.9352 4.9352 7.5660 7.5660 7.6990 7.6990 8.1169 8.1169 8.2605 8.2605 9.2280 9.2280 10.3015 10.3015 12.1700 12.1700 15.3042 15.3042 18.8867 18.8867 19.2463 19.2463 21.6895 21.6895 21.7534 21.7534 22.3541 22.3541 25.5035 25.5035 k = 0.5938-0.1263 0.4082 ( 1154 PWs) bands (ev): 4.1420 4.1420 4.5875 4.5875 4.9221 4.9221 7.5821 7.5821 7.7088 7.7088 8.1096 8.1096 8.3162 8.3162 9.2340 9.2340 10.2235 10.2235 12.1602 12.1602 15.0685 15.0685 19.0489 19.0489 19.3725 19.3725 21.7171 21.7171 21.8913 21.8913 22.4797 22.4797 25.4124 25.4124 k = 0.5875-0.1371 0.4082 ( 1156 PWs) bands (ev): 4.1215 4.1215 4.6095 4.6095 4.9198 4.9198 7.5954 7.5954 7.7189 7.7189 8.1037 8.1037 8.3821 8.3821 9.2404 9.2404 10.1482 10.1482 12.1492 12.1492 14.8397 14.8397 19.2106 19.2106 19.4998 19.4998 21.7399 21.7399 22.0305 22.0305 22.6010 22.6010 25.3086 25.3086 k = 0.5813-0.1479 0.4082 ( 1156 PWs) bands (ev): 4.1024 4.1024 4.6177 4.6177 4.9279 4.9279 7.6053 7.6053 7.7291 7.7291 8.1010 8.1010 8.4560 8.4560 9.2471 9.2471 10.0758 10.0758 12.1367 12.1367 14.6186 14.6186 19.3713 19.3713 19.6279 19.6279 21.7588 21.7588 22.1702 22.1702 22.7175 22.7175 25.1928 25.1928 k = 0.5750-0.1588 0.4082 ( 1160 PWs) bands (ev): 4.0847 4.0847 4.6152 4.6152 4.9436 4.9436 7.6121 7.6121 7.7391 7.7391 8.1021 8.1021 8.5366 8.5366 9.2542 9.2542 10.0067 10.0067 12.1220 12.1220 14.4061 14.4061 19.5305 19.5305 19.7563 19.7563 21.7739 21.7739 22.3097 22.3097 22.8287 22.8287 25.0297 25.0297 k = 0.5687-0.1696 0.4082 ( 1160 PWs) bands (ev): 4.0684 4.0684 4.6057 4.6057 4.9633 4.9633 7.6161 7.6161 7.7486 7.7486 8.1069 8.1069 8.6224 8.6224 9.2620 9.2620 9.9409 9.9409 12.1048 12.1048 14.2037 14.2037 19.6874 19.6874 19.8844 19.8844 21.7858 21.7858 22.4480 22.4480 22.9343 22.9343 24.8361 24.8361 k = 0.5625-0.1804 0.4082 ( 1160 PWs) bands (ev): 4.0534 4.0534 4.5926 4.5926 4.9842 4.9842 7.6177 7.6177 7.7573 7.7573 8.1151 8.1151 8.7117 8.7117 9.2708 9.2708 9.8789 9.8789 12.0843 12.0843 14.0126 14.0126 19.8412 19.8412 20.0118 20.0118 21.7945 21.7945 22.5840 22.5840 23.0337 23.0337 24.6484 24.6484 k = 0.5563-0.1912 0.4082 ( 1164 PWs) bands (ev): 4.0399 4.0399 4.5779 4.5779 5.0045 5.0045 7.6175 7.6175 7.7650 7.7650 8.1260 8.1260 8.8024 8.8024 9.2814 9.2814 9.8209 9.8209 12.0600 12.0600 13.8346 13.8346 19.9907 19.9907 20.1373 20.1373 21.8006 21.8006 22.7164 22.7164 23.1268 23.1268 24.4684 24.4684 k = 0.5500-0.2021 0.4082 ( 1168 PWs) bands (ev): 4.0277 4.0277 4.5631 4.5631 5.0232 5.0232 7.6161 7.6161 7.7716 7.7716 8.1388 8.1388 8.8915 8.8915 9.2948 9.2948 9.7675 9.7675 12.0313 12.0313 13.6715 13.6715 20.1346 20.1346 20.2602 20.2602 21.8041 21.8041 22.8433 22.8433 23.2132 23.2132 24.2974 24.2974 k = 0.5437-0.2129 0.4082 ( 1164 PWs) bands (ev): 4.0170 4.0170 4.5490 4.5490 5.0398 5.0398 7.6139 7.6139 7.7773 7.7773 8.1528 8.1528 8.9749 8.9749 9.3130 9.3130 9.7191 9.7191 11.9980 11.9980 13.5251 13.5251 20.2711 20.2711 20.3789 20.3789 21.8053 21.8053 22.9625 22.9625 23.2932 23.2932 24.1369 24.1369 k = 0.5375-0.2237 0.4082 ( 1160 PWs) bands (ev): 4.0077 4.0077 4.5362 4.5362 5.0540 5.0540 7.6113 7.6113 7.7821 7.7821 8.1671 8.1671 9.0474 9.0474 9.3384 9.3384 9.6765 9.6765 11.9604 11.9604 13.3973 13.3973 20.3981 20.3981 20.4919 20.4919 21.8043 21.8043 23.0709 23.0709 23.3667 23.3667 23.9889 23.9889 k = 0.5312-0.2345 0.4082 ( 1160 PWs) bands (ev): 3.9998 3.9998 4.5249 4.5249 5.0659 5.0659 7.6086 7.6086 7.7859 7.7859 8.1809 8.1809 9.1039 9.1039 9.3728 9.3728 9.6406 9.6406 11.9196 11.9196 13.2893 13.2893 20.5130 20.5130 20.5969 20.5969 21.8016 21.8016 23.1653 23.1653 23.4342 23.4342 23.8556 23.8556 k = 0.5250-0.2454 0.4082 ( 1162 PWs) bands (ev): 3.9933 3.9933 4.5154 4.5154 5.0755 5.0755 7.6060 7.6060 7.7890 7.7890 8.1935 8.1935 9.1429 9.1429 9.4133 9.4133 9.6129 9.6129 11.8781 11.8781 13.2018 13.2018 20.6130 20.6130 20.6911 20.6911 21.7975 21.7975 23.2425 23.2425 23.4952 23.4952 23.7398 23.7398 k = 0.5188-0.2562 0.4082 ( 1162 PWs) bands (ev): 3.9883 3.9883 4.5079 4.5079 5.0828 5.0828 7.6038 7.6038 7.7914 7.7914 8.2040 8.2040 9.1673 9.1673 9.4512 9.4512 9.5961 9.5961 11.8392 11.8392 13.1348 13.1348 20.6951 20.6951 20.7710 20.7710 21.7926 21.7926 23.3008 23.3008 23.5482 23.5482 23.6447 23.6447 k = 0.5125-0.2670 0.4082 ( 1162 PWs) bands (ev): 3.9847 3.9847 4.5025 4.5025 5.0880 5.0880 7.6022 7.6022 7.7930 7.7930 8.2121 8.2121 9.1817 9.1817 9.4764 9.4764 9.5923 9.5923 11.8071 11.8071 13.0879 13.0879 20.7565 20.7565 20.8323 20.8323 21.7879 21.7879 23.3402 23.3402 23.5736 23.5736 23.5901 23.5901 k = 0.5062-0.2778 0.4082 ( 1162 PWs) bands (ev): 3.9825 3.9825 4.4992 4.4992 5.0910 5.0910 7.6012 7.6012 7.7940 7.7940 8.2171 8.2171 9.1892 9.1892 9.4866 9.4866 9.5976 9.5976 11.7858 11.7858 13.0601 13.0601 20.7946 20.7946 20.8712 20.8712 21.7845 21.7845 23.3625 23.3625 23.5294 23.5294 23.6171 23.6171 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): 3.9818 3.9818 4.4981 4.4981 5.0921 5.0921 7.6008 7.6008 7.7943 7.7943 8.2188 8.2188 9.1915 9.1915 9.4888 9.4888 9.6010 9.6010 11.7783 11.7783 13.0510 13.0510 20.8075 20.8075 20.8845 20.8845 21.7832 21.7832 23.3696 23.3696 23.5144 23.5144 23.6264 23.6264 Writing output data file CdGeP2.save init_run : 0.44s CPU 0.82s WALL ( 1 calls) electrons : 65.30s CPU 67.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 65.30s CPU 67.54s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 375 calls) cegterg : 59.75s CPU 61.05s WALL ( 422 calls) Called by sum_band: Called by *egterg: h_psi : 27.96s CPU 29.12s WALL ( 6960 calls) s_psi : 2.07s CPU 2.17s WALL ( 6960 calls) g_psi : 0.05s CPU 0.06s WALL ( 6163 calls) cdiaghg : 28.72s CPU 29.08s WALL ( 6538 calls) cegterg:over : 1.72s CPU 1.74s WALL ( 6163 calls) cegterg:upda : 1.20s CPU 1.14s WALL ( 6163 calls) cegterg:last : 0.67s CPU 0.63s WALL ( 1294 calls) cdiaghg:chol : 1.46s CPU 1.46s WALL ( 6538 calls) cdiaghg:inve : 0.88s CPU 0.87s WALL ( 6538 calls) cdiaghg:para : 1.63s CPU 1.65s WALL ( 13076 calls) Called by h_psi: h_psi:vloc : 23.36s CPU 24.28s WALL ( 6960 calls) h_psi:vnl : 4.56s CPU 4.80s WALL ( 6960 calls) add_vuspsi : 2.65s CPU 2.69s WALL ( 6960 calls) General routines calbec : 1.90s CPU 2.10s WALL ( 6960 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.95s CPU 20.80s WALL ( 578008 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.16s WALL ( 750 calls) Parallel routines fft_scatter : 10.70s CPU 11.08s WALL ( 578031 calls) PWSCF : 1m14.52s CPU 1m45.44s WALL This run was terminated on: 16:47:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=