Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:56 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: ./HgSe.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 41 16 5 1035 265 45 Max 42 17 6 1038 280 48 Sum 1483 595 187 37309 9841 1687 bravais-lattice index = 14 lattice parameter (alat) = 7.1622 a.u. unit-cell volume = 259.7951 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.162236 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 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= 390 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( 0.0084746 -0.0048928 0.0069195), wk = 0.0025641 k( 3) = ( 0.0169491 -0.0097856 0.0138389), wk = 0.0025641 k( 4) = ( 0.0254237 -0.0146784 0.0207584), wk = 0.0025641 k( 5) = ( 0.0338983 -0.0195712 0.0276779), wk = 0.0025641 k( 6) = ( 0.0423729 -0.0244640 0.0345973), wk = 0.0025641 k( 7) = ( 0.0508475 -0.0293568 0.0415168), wk = 0.0025641 k( 8) = ( 0.0593220 -0.0342496 0.0484362), wk = 0.0025641 k( 9) = ( 0.0677966 -0.0391424 0.0553557), wk = 0.0025641 k( 10) = ( 0.0762712 -0.0440352 0.0622752), wk = 0.0025641 k( 11) = ( 0.0847458 -0.0489280 0.0691946), wk = 0.0025641 k( 12) = ( 0.0932203 -0.0538208 0.0761141), wk = 0.0025641 k( 13) = ( 0.1016949 -0.0587136 0.0830336), wk = 0.0025641 k( 14) = ( 0.1101695 -0.0636064 0.0899530), wk = 0.0025641 k( 15) = ( 0.1186441 -0.0684992 0.0968725), wk = 0.0025641 k( 16) = ( 0.1271186 -0.0733920 0.1037919), wk = 0.0025641 k( 17) = ( 0.1355932 -0.0782848 0.1107114), wk = 0.0025641 k( 18) = ( 0.1440678 -0.0831776 0.1176309), wk = 0.0025641 k( 19) = ( 0.1525424 -0.0880704 0.1245503), wk = 0.0025641 k( 20) = ( 0.1610169 -0.0929632 0.1314698), wk = 0.0025641 k( 21) = ( 0.1694915 -0.0978560 0.1383893), wk = 0.0025641 k( 22) = ( 0.1779661 -0.1027488 0.1453087), wk = 0.0025641 k( 23) = ( 0.1864407 -0.1076416 0.1522282), wk = 0.0025641 k( 24) = ( 0.1949153 -0.1125344 0.1591476), wk = 0.0025641 k( 25) = ( 0.2033898 -0.1174272 0.1660671), wk = 0.0025641 k( 26) = ( 0.2118644 -0.1223200 0.1729866), wk = 0.0025641 k( 27) = ( 0.2203390 -0.1272128 0.1799060), wk = 0.0025641 k( 28) = ( 0.2288136 -0.1321056 0.1868255), wk = 0.0025641 k( 29) = ( 0.2372881 -0.1369984 0.1937450), wk = 0.0025641 k( 30) = ( 0.2457627 -0.1418912 0.2006644), wk = 0.0025641 k( 31) = ( 0.2542373 -0.1467840 0.2075839), wk = 0.0025641 k( 32) = ( 0.2627119 -0.1516768 0.2145033), wk = 0.0025641 k( 33) = ( 0.2711864 -0.1565696 0.2214228), wk = 0.0025641 k( 34) = ( 0.2796610 -0.1614624 0.2283423), wk = 0.0025641 k( 35) = ( 0.2881356 -0.1663552 0.2352617), wk = 0.0025641 k( 36) = ( 0.2966102 -0.1712480 0.2421812), wk = 0.0025641 k( 37) = ( 0.3050848 -0.1761408 0.2491007), wk = 0.0025641 k( 38) = ( 0.3135593 -0.1810336 0.2560201), wk = 0.0025641 k( 39) = ( 0.3220339 -0.1859264 0.2629396), wk = 0.0025641 k( 40) = ( 0.3305085 -0.1908192 0.2698590), wk = 0.0025641 k( 41) = ( 0.3389831 -0.1957120 0.2767785), wk = 0.0025641 k( 42) = ( 0.3474576 -0.2006048 0.2836980), wk = 0.0025641 k( 43) = ( 0.3559322 -0.2054976 0.2906174), wk = 0.0025641 k( 44) = ( 0.3644068 -0.2103904 0.2975369), wk = 0.0025641 k( 45) = ( 0.3728814 -0.2152832 0.3044564), wk = 0.0025641 k( 46) = ( 0.3813559 -0.2201759 0.3113758), wk = 0.0025641 k( 47) = ( 0.3898305 -0.2250687 0.3182953), wk = 0.0025641 k( 48) = ( 0.3983051 -0.2299615 0.3252147), wk = 0.0025641 k( 49) = ( 0.4067797 -0.2348543 0.3321342), wk = 0.0025641 k( 50) = ( 0.4152542 -0.2397471 0.3390537), wk = 0.0025641 k( 51) = ( 0.4237288 -0.2446399 0.3459731), wk = 0.0025641 k( 52) = ( 0.4322034 -0.2495327 0.3528926), wk = 0.0025641 k( 53) = ( 0.4406780 -0.2544255 0.3598121), wk = 0.0025641 k( 54) = ( 0.4491525 -0.2593183 0.3667315), wk = 0.0025641 k( 55) = ( 0.4576271 -0.2642111 0.3736510), wk = 0.0025641 k( 56) = ( 0.4661017 -0.2691039 0.3805704), wk = 0.0025641 k( 57) = ( 0.4745763 -0.2739967 0.3874899), wk = 0.0025641 k( 58) = ( 0.4830508 -0.2788895 0.3944094), wk = 0.0025641 k( 59) = ( 0.4915254 -0.2837823 0.4013288), wk = 0.0025641 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025641 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025641 k( 62) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025641 k( 63) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025641 k( 64) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025641 k( 65) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025641 k( 66) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025641 k( 67) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025641 k( 68) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025641 k( 69) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025641 k( 70) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025641 k( 71) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025641 k( 72) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025641 k( 73) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025641 k( 74) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025641 k( 75) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025641 k( 76) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025641 k( 77) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025641 k( 78) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025641 k( 79) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025641 k( 80) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025641 k( 81) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025641 k( 82) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025641 k( 83) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025641 k( 84) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025641 k( 85) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025641 k( 86) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025641 k( 87) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025641 k( 88) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025641 k( 89) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025641 k( 90) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025641 k( 91) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025641 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025641 k( 93) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025641 k( 94) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025641 k( 95) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025641 k( 96) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025641 k( 97) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025641 k( 98) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025641 k( 99) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025641 k( 100) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025641 k( 101) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025641 k( 102) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025641 k( 103) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025641 k( 104) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025641 k( 105) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025641 k( 106) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025641 k( 107) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025641 k( 108) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025641 k( 109) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025641 k( 110) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025641 k( 111) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025641 k( 112) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025641 k( 113) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025641 k( 114) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025641 k( 115) = ( 0.3690476 0.2130697 0.6026522), wk = 0.0025641 k( 116) = ( 0.3630952 0.2096331 0.5929320), wk = 0.0025641 k( 117) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0025641 k( 118) = ( 0.3511905 0.2027599 0.5734916), wk = 0.0025641 k( 119) = ( 0.3452381 0.1993233 0.5637714), wk = 0.0025641 k( 120) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0025641 k( 121) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0025641 k( 122) = ( 0.3273810 0.1890135 0.5346109), wk = 0.0025641 k( 123) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0025641 k( 124) = ( 0.3154762 0.1821403 0.5151705), wk = 0.0025641 k( 125) = ( 0.3095238 0.1787037 0.5054503), wk = 0.0025641 k( 126) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0025641 k( 127) = ( 0.2976190 0.1718304 0.4860099), wk = 0.0025641 k( 128) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0025641 k( 129) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0025641 k( 130) = ( 0.2797619 0.1615206 0.4568493), wk = 0.0025641 k( 131) = ( 0.2738095 0.1580840 0.4471291), wk = 0.0025641 k( 132) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0025641 k( 133) = ( 0.2619048 0.1512108 0.4276887), wk = 0.0025641 k( 134) = ( 0.2559524 0.1477742 0.4179685), wk = 0.0025641 k( 135) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0025641 k( 136) = ( 0.2440476 0.1409010 0.3985281), wk = 0.0025641 k( 137) = ( 0.2380952 0.1374644 0.3888079), wk = 0.0025641 k( 138) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0025641 k( 139) = ( 0.2261905 0.1305911 0.3693675), wk = 0.0025641 k( 140) = ( 0.2202381 0.1271545 0.3596473), wk = 0.0025641 k( 141) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0025641 k( 142) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0025641 k( 143) = ( 0.2023810 0.1168447 0.3304867), wk = 0.0025641 k( 144) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0025641 k( 145) = ( 0.1904762 0.1099715 0.3110463), wk = 0.0025641 k( 146) = ( 0.1845238 0.1065349 0.3013261), wk = 0.0025641 k( 147) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0025641 k( 148) = ( 0.1726190 0.0996617 0.2818857), wk = 0.0025641 k( 149) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0025641 k( 150) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0025641 k( 151) = ( 0.1547619 0.0893518 0.2527251), wk = 0.0025641 k( 152) = ( 0.1488095 0.0859152 0.2430049), wk = 0.0025641 k( 153) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0025641 k( 154) = ( 0.1369048 0.0790420 0.2235645), wk = 0.0025641 k( 155) = ( 0.1309524 0.0756054 0.2138443), wk = 0.0025641 k( 156) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0025641 k( 157) = ( 0.1190476 0.0687322 0.1944039), wk = 0.0025641 k( 158) = ( 0.1130952 0.0652956 0.1846838), wk = 0.0025641 k( 159) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0025641 k( 160) = ( 0.1011905 0.0584224 0.1652433), wk = 0.0025641 k( 161) = ( 0.0952381 0.0549857 0.1555232), wk = 0.0025641 k( 162) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0025641 k( 163) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0025641 k( 164) = ( 0.0773810 0.0446759 0.1263626), wk = 0.0025641 k( 165) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0025641 k( 166) = ( 0.0654762 0.0378027 0.1069222), wk = 0.0025641 k( 167) = ( 0.0595238 0.0343661 0.0972020), wk = 0.0025641 k( 168) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0025641 k( 169) = ( 0.0476191 0.0274929 0.0777616), wk = 0.0025641 k( 170) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0025641 k( 171) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0025641 k( 172) = ( 0.0297619 0.0171830 0.0486010), wk = 0.0025641 k( 173) = ( 0.0238095 0.0137464 0.0388808), wk = 0.0025641 k( 174) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0025641 k( 175) = ( 0.0119048 0.0068732 0.0194404), wk = 0.0025641 k( 176) = ( 0.0059524 0.0034366 0.0097202), wk = 0.0025641 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 179) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025641 k( 180) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025641 k( 181) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025641 k( 182) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025641 k( 183) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025641 k( 184) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025641 k( 185) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025641 k( 186) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025641 k( 187) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025641 k( 188) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025641 k( 189) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025641 k( 190) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025641 k( 191) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025641 k( 192) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025641 k( 193) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025641 k( 194) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025641 k( 195) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025641 k( 196) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025641 k( 197) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025641 k( 198) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025641 k( 199) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025641 k( 200) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025641 k( 201) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025641 k( 202) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025641 k( 203) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025641 k( 204) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025641 k( 205) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025641 k( 206) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025641 k( 207) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025641 k( 208) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025641 k( 209) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025641 k( 210) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025641 k( 211) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025641 k( 212) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025641 k( 213) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025641 k( 214) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025641 k( 215) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025641 k( 216) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025641 k( 217) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025641 k( 218) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025641 k( 219) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025641 k( 220) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025641 k( 221) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025641 k( 222) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025641 k( 223) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025641 k( 224) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025641 k( 225) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025641 k( 226) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025641 k( 227) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025641 k( 228) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025641 k( 229) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025641 k( 230) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025641 k( 231) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025641 k( 232) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025641 k( 233) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025641 k( 234) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025641 k( 235) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025641 k( 236) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025641 k( 237) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025641 k( 238) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025641 k( 239) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025641 k( 240) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025641 k( 241) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025641 k( 242) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025641 k( 243) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025641 k( 244) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025641 k( 245) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025641 k( 246) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025641 k( 247) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025641 k( 248) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025641 k( 249) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025641 k( 250) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025641 k( 251) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025641 k( 252) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025641 k( 253) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025641 k( 254) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025641 k( 255) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025641 k( 256) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025641 k( 257) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025641 k( 258) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025641 k( 259) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025641 k( 260) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025641 k( 261) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025641 k( 262) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025641 k( 263) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025641 k( 264) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025641 k( 265) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025641 k( 266) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025641 k( 267) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025641 k( 268) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025641 k( 269) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025641 k( 270) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025641 k( 271) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025641 k( 272) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025641 k( 273) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025641 k( 274) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025641 k( 275) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025641 k( 276) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025641 k( 277) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025641 k( 278) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025641 k( 279) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025641 k( 280) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025641 k( 281) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025641 k( 282) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025641 k( 283) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025641 k( 284) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025641 k( 285) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025641 k( 286) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025641 k( 287) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025641 k( 288) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025641 k( 289) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025641 k( 290) = ( 0.5000000 0.0068732 0.6026522), wk = 0.0025641 k( 291) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0025641 k( 292) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0025641 k( 293) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0025641 k( 294) = ( 0.5000000 0.0343661 0.5637715), wk = 0.0025641 k( 295) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0025641 k( 296) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0025641 k( 297) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0025641 k( 298) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0025641 k( 299) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0025641 k( 300) = ( 0.5000000 0.0756054 0.5054503), wk = 0.0025641 k( 301) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0025641 k( 302) = ( 0.5000000 0.0893518 0.4860099), wk = 0.0025641 k( 303) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0025641 k( 304) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0025641 k( 305) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0025641 k( 306) = ( 0.5000000 0.1168447 0.4471291), wk = 0.0025641 k( 307) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0025641 k( 308) = ( 0.5000000 0.1305911 0.4276887), wk = 0.0025641 k( 309) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0025641 k( 310) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0025641 k( 311) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0025641 k( 312) = ( 0.5000000 0.1580840 0.3888079), wk = 0.0025641 k( 313) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0025641 k( 314) = ( 0.5000000 0.1718304 0.3693675), wk = 0.0025641 k( 315) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0025641 k( 316) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0025641 k( 317) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0025641 k( 318) = ( 0.5000000 0.1993233 0.3304867), wk = 0.0025641 k( 319) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0025641 k( 320) = ( 0.5000000 0.2130697 0.3110463), wk = 0.0025641 k( 321) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0025641 k( 322) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0025641 k( 323) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0025641 k( 324) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0025641 k( 325) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0025641 k( 326) = ( 0.5000000 0.2543091 0.2527251), wk = 0.0025641 k( 327) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0025641 k( 328) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0025641 k( 329) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0025641 k( 330) = ( 0.5000000 0.2818019 0.2138443), wk = 0.0025641 k( 331) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025641 k( 332) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025641 k( 333) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025641 k( 334) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025641 k( 335) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025641 k( 336) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025641 k( 337) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025641 k( 338) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025641 k( 339) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025641 k( 340) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025641 k( 341) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025641 k( 342) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025641 k( 343) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025641 k( 344) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025641 k( 345) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025641 k( 346) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025641 k( 347) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025641 k( 348) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025641 k( 349) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025641 k( 350) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025641 k( 351) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025641 k( 352) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025641 k( 353) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025641 k( 354) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025641 k( 355) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025641 k( 356) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025641 k( 357) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025641 k( 358) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025641 k( 359) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025641 k( 360) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025641 k( 361) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025641 k( 362) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025641 k( 363) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025641 k( 364) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025641 k( 365) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025641 k( 366) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025641 k( 367) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025641 k( 368) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025641 k( 369) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025641 k( 370) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025641 k( 371) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025641 k( 372) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025641 k( 373) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025641 k( 374) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025641 k( 375) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025641 k( 376) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025641 k( 377) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025641 k( 378) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025641 k( 379) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025641 k( 380) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025641 k( 381) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025641 k( 382) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025641 k( 383) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025641 k( 384) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025641 k( 385) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025641 k( 386) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025641 k( 387) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025641 k( 388) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025641 k( 389) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025641 k( 390) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025641 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 2) = ( 0.0084746 -0.0000000 0.0084746), wk = 0.0025641 k( 3) = ( 0.0169491 0.0000000 0.0169492), wk = 0.0025641 k( 4) = ( 0.0254237 0.0000000 0.0254237), wk = 0.0025641 k( 5) = ( 0.0338983 -0.0000000 0.0338983), wk = 0.0025641 k( 6) = ( 0.0423729 -0.0000000 0.0423729), wk = 0.0025641 k( 7) = ( 0.0508475 0.0000000 0.0508475), wk = 0.0025641 k( 8) = ( 0.0593220 -0.0000000 0.0593220), wk = 0.0025641 k( 9) = ( 0.0677966 -0.0000000 0.0677966), wk = 0.0025641 k( 10) = ( 0.0762712 0.0000000 0.0762712), wk = 0.0025641 k( 11) = ( 0.0847458 -0.0000000 0.0847458), wk = 0.0025641 k( 12) = ( 0.0932203 -0.0000000 0.0932203), wk = 0.0025641 k( 13) = ( 0.1016949 0.0000000 0.1016949), wk = 0.0025641 k( 14) = ( 0.1101695 0.0000000 0.1101695), wk = 0.0025641 k( 15) = ( 0.1186441 0.0000000 0.1186441), wk = 0.0025641 k( 16) = ( 0.1271186 0.0000000 0.1271186), wk = 0.0025641 k( 17) = ( 0.1355932 -0.0000000 0.1355932), wk = 0.0025641 k( 18) = ( 0.1440678 0.0000000 0.1440678), wk = 0.0025641 k( 19) = ( 0.1525424 0.0000000 0.1525424), wk = 0.0025641 k( 20) = ( 0.1610169 -0.0000000 0.1610169), wk = 0.0025641 k( 21) = ( 0.1694915 -0.0000000 0.1694915), wk = 0.0025641 k( 22) = ( 0.1779661 -0.0000000 0.1779661), wk = 0.0025641 k( 23) = ( 0.1864407 -0.0000000 0.1864407), wk = 0.0025641 k( 24) = ( 0.1949153 0.0000000 0.1949153), wk = 0.0025641 k( 25) = ( 0.2033898 -0.0000000 0.2033898), wk = 0.0025641 k( 26) = ( 0.2118644 -0.0000000 0.2118644), wk = 0.0025641 k( 27) = ( 0.2203390 0.0000000 0.2203390), wk = 0.0025641 k( 28) = ( 0.2288136 -0.0000000 0.2288136), wk = 0.0025641 k( 29) = ( 0.2372881 0.0000000 0.2372881), wk = 0.0025641 k( 30) = ( 0.2457627 -0.0000000 0.2457627), wk = 0.0025641 k( 31) = ( 0.2542373 0.0000000 0.2542373), wk = 0.0025641 k( 32) = ( 0.2627119 0.0000000 0.2627119), wk = 0.0025641 k( 33) = ( 0.2711864 -0.0000000 0.2711864), wk = 0.0025641 k( 34) = ( 0.2796610 0.0000000 0.2796610), wk = 0.0025641 k( 35) = ( 0.2881356 -0.0000000 0.2881356), wk = 0.0025641 k( 36) = ( 0.2966102 0.0000000 0.2966102), wk = 0.0025641 k( 37) = ( 0.3050848 -0.0000000 0.3050848), wk = 0.0025641 k( 38) = ( 0.3135593 -0.0000000 0.3135593), wk = 0.0025641 k( 39) = ( 0.3220339 -0.0000000 0.3220339), wk = 0.0025641 k( 40) = ( 0.3305085 -0.0000000 0.3305085), wk = 0.0025641 k( 41) = ( 0.3389831 -0.0000000 0.3389831), wk = 0.0025641 k( 42) = ( 0.3474576 -0.0000000 0.3474576), wk = 0.0025641 k( 43) = ( 0.3559322 -0.0000000 0.3559322), wk = 0.0025641 k( 44) = ( 0.3644068 -0.0000000 0.3644068), wk = 0.0025641 k( 45) = ( 0.3728814 -0.0000000 0.3728814), wk = 0.0025641 k( 46) = ( 0.3813559 0.0000000 0.3813559), wk = 0.0025641 k( 47) = ( 0.3898305 0.0000000 0.3898305), wk = 0.0025641 k( 48) = ( 0.3983051 0.0000000 0.3983051), wk = 0.0025641 k( 49) = ( 0.4067797 -0.0000000 0.4067797), wk = 0.0025641 k( 50) = ( 0.4152542 0.0000000 0.4152542), wk = 0.0025641 k( 51) = ( 0.4237288 0.0000000 0.4237288), wk = 0.0025641 k( 52) = ( 0.4322034 0.0000000 0.4322034), wk = 0.0025641 k( 53) = ( 0.4406780 0.0000000 0.4406780), wk = 0.0025641 k( 54) = ( 0.4491525 -0.0000000 0.4491525), wk = 0.0025641 k( 55) = ( 0.4576271 -0.0000000 0.4576271), wk = 0.0025641 k( 56) = ( 0.4661017 0.0000000 0.4661017), wk = 0.0025641 k( 57) = ( 0.4745763 0.0000000 0.4745763), wk = 0.0025641 k( 58) = ( 0.4830508 -0.0000000 0.4830509), wk = 0.0025641 k( 59) = ( 0.4915254 -0.0000000 0.4915254), wk = 0.0025641 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025641 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025641 k( 62) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025641 k( 63) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025641 k( 64) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025641 k( 65) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025641 k( 66) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025641 k( 67) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025641 k( 68) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025641 k( 69) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025641 k( 70) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025641 k( 71) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025641 k( 72) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025641 k( 73) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025641 k( 74) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025641 k( 75) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025641 k( 76) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025641 k( 77) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025641 k( 78) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025641 k( 79) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025641 k( 80) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025641 k( 81) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025641 k( 82) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025641 k( 83) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025641 k( 84) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025641 k( 85) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025641 k( 86) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025641 k( 87) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025641 k( 88) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025641 k( 89) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025641 k( 90) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025641 k( 91) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025641 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025641 k( 93) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025641 k( 94) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025641 k( 95) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025641 k( 96) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025641 k( 97) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025641 k( 98) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025641 k( 99) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025641 k( 100) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025641 k( 101) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025641 k( 102) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025641 k( 103) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025641 k( 104) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025641 k( 105) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025641 k( 106) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025641 k( 107) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025641 k( 108) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025641 k( 109) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025641 k( 110) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025641 k( 111) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025641 k( 112) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025641 k( 113) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025641 k( 114) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025641 k( 115) = ( 0.3690476 0.3690476 0.7380952), wk = 0.0025641 k( 116) = ( 0.3630952 0.3630952 0.7261905), wk = 0.0025641 k( 117) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0025641 k( 118) = ( 0.3511905 0.3511905 0.7023810), wk = 0.0025641 k( 119) = ( 0.3452381 0.3452381 0.6904762), wk = 0.0025641 k( 120) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0025641 k( 121) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0025641 k( 122) = ( 0.3273810 0.3273810 0.6547619), wk = 0.0025641 k( 123) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0025641 k( 124) = ( 0.3154762 0.3154762 0.6309524), wk = 0.0025641 k( 125) = ( 0.3095238 0.3095238 0.6190476), wk = 0.0025641 k( 126) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0025641 k( 127) = ( 0.2976190 0.2976190 0.5952381), wk = 0.0025641 k( 128) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0025641 k( 129) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0025641 k( 130) = ( 0.2797619 0.2797619 0.5595238), wk = 0.0025641 k( 131) = ( 0.2738095 0.2738095 0.5476191), wk = 0.0025641 k( 132) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0025641 k( 133) = ( 0.2619048 0.2619048 0.5238095), wk = 0.0025641 k( 134) = ( 0.2559524 0.2559524 0.5119048), wk = 0.0025641 k( 135) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0025641 k( 136) = ( 0.2440476 0.2440476 0.4880952), wk = 0.0025641 k( 137) = ( 0.2380952 0.2380952 0.4761905), wk = 0.0025641 k( 138) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0025641 k( 139) = ( 0.2261905 0.2261905 0.4523810), wk = 0.0025641 k( 140) = ( 0.2202381 0.2202381 0.4404762), wk = 0.0025641 k( 141) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0025641 k( 142) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0025641 k( 143) = ( 0.2023810 0.2023810 0.4047619), wk = 0.0025641 k( 144) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0025641 k( 145) = ( 0.1904762 0.1904762 0.3809524), wk = 0.0025641 k( 146) = ( 0.1845238 0.1845238 0.3690476), wk = 0.0025641 k( 147) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0025641 k( 148) = ( 0.1726190 0.1726191 0.3452381), wk = 0.0025641 k( 149) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0025641 k( 150) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0025641 k( 151) = ( 0.1547619 0.1547619 0.3095238), wk = 0.0025641 k( 152) = ( 0.1488095 0.1488095 0.2976191), wk = 0.0025641 k( 153) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0025641 k( 154) = ( 0.1369048 0.1369048 0.2738095), wk = 0.0025641 k( 155) = ( 0.1309524 0.1309524 0.2619048), wk = 0.0025641 k( 156) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0025641 k( 157) = ( 0.1190476 0.1190476 0.2380952), wk = 0.0025641 k( 158) = ( 0.1130952 0.1130952 0.2261905), wk = 0.0025641 k( 159) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0025641 k( 160) = ( 0.1011905 0.1011905 0.2023810), wk = 0.0025641 k( 161) = ( 0.0952381 0.0952381 0.1904762), wk = 0.0025641 k( 162) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0025641 k( 163) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0025641 k( 164) = ( 0.0773810 0.0773810 0.1547619), wk = 0.0025641 k( 165) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0025641 k( 166) = ( 0.0654762 0.0654762 0.1309524), wk = 0.0025641 k( 167) = ( 0.0595238 0.0595238 0.1190476), wk = 0.0025641 k( 168) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0025641 k( 169) = ( 0.0476191 0.0476191 0.0952381), wk = 0.0025641 k( 170) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0025641 k( 171) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0025641 k( 172) = ( 0.0297619 0.0297619 0.0595238), wk = 0.0025641 k( 173) = ( 0.0238095 0.0238095 0.0476191), wk = 0.0025641 k( 174) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0025641 k( 175) = ( 0.0119048 0.0119048 0.0238095), wk = 0.0025641 k( 176) = ( 0.0059524 0.0059524 0.0119048), wk = 0.0025641 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025641 k( 179) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025641 k( 180) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025641 k( 181) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025641 k( 182) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025641 k( 183) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025641 k( 184) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025641 k( 185) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0025641 k( 186) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025641 k( 187) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025641 k( 188) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025641 k( 189) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025641 k( 190) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025641 k( 191) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025641 k( 192) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025641 k( 193) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025641 k( 194) = ( 0.1568627 0.1568627 0.1568628), wk = 0.0025641 k( 195) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025641 k( 196) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025641 k( 197) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025641 k( 198) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025641 k( 199) = ( 0.2058823 0.2058823 0.2058824), wk = 0.0025641 k( 200) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025641 k( 201) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025641 k( 202) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025641 k( 203) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025641 k( 204) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025641 k( 205) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025641 k( 206) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025641 k( 207) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025641 k( 208) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025641 k( 209) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025641 k( 210) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025641 k( 211) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025641 k( 212) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025641 k( 213) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025641 k( 214) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025641 k( 215) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025641 k( 216) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025641 k( 217) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025641 k( 218) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025641 k( 219) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025641 k( 220) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025641 k( 221) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025641 k( 222) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0025641 k( 223) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025641 k( 224) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025641 k( 225) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025641 k( 226) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025641 k( 227) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025641 k( 228) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025641 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 230) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 231) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025641 k( 232) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025641 k( 233) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025641 k( 234) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025641 k( 235) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025641 k( 236) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025641 k( 237) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025641 k( 238) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025641 k( 239) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025641 k( 240) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025641 k( 241) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025641 k( 242) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025641 k( 243) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025641 k( 244) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025641 k( 245) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025641 k( 246) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025641 k( 247) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025641 k( 248) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025641 k( 249) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025641 k( 250) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025641 k( 251) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025641 k( 252) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025641 k( 253) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025641 k( 254) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025641 k( 255) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025641 k( 256) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025641 k( 257) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025641 k( 258) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025641 k( 259) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025641 k( 260) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025641 k( 261) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025641 k( 262) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025641 k( 263) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025641 k( 264) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025641 k( 265) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025641 k( 266) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025641 k( 267) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025641 k( 268) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025641 k( 269) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025641 k( 270) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025641 k( 271) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025641 k( 272) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025641 k( 273) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025641 k( 274) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025641 k( 275) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0025641 k( 276) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025641 k( 277) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025641 k( 278) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025641 k( 279) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025641 k( 280) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025641 k( 281) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025641 k( 282) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025641 k( 283) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025641 k( 284) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025641 k( 285) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025641 k( 286) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025641 k( 287) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025641 k( 288) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025641 k( 289) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025641 k( 290) = ( 0.5000000 0.2559524 0.7440476), wk = 0.0025641 k( 291) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0025641 k( 292) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0025641 k( 293) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0025641 k( 294) = ( 0.5000000 0.2797619 0.7202381), wk = 0.0025641 k( 295) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0025641 k( 296) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0025641 k( 297) = ( 0.5000000 0.2976190 0.7023810), wk = 0.0025641 k( 298) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0025641 k( 299) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0025641 k( 300) = ( 0.5000000 0.3154762 0.6845238), wk = 0.0025641 k( 301) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0025641 k( 302) = ( 0.5000000 0.3273810 0.6726191), wk = 0.0025641 k( 303) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0025641 k( 304) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0025641 k( 305) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0025641 k( 306) = ( 0.5000000 0.3511905 0.6488095), wk = 0.0025641 k( 307) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0025641 k( 308) = ( 0.5000000 0.3630952 0.6369048), wk = 0.0025641 k( 309) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0025641 k( 310) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0025641 k( 311) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0025641 k( 312) = ( 0.5000000 0.3869048 0.6130952), wk = 0.0025641 k( 313) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0025641 k( 314) = ( 0.5000000 0.3988095 0.6011905), wk = 0.0025641 k( 315) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0025641 k( 316) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0025641 k( 317) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0025641 k( 318) = ( 0.5000000 0.4226190 0.5773810), wk = 0.0025641 k( 319) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0025641 k( 320) = ( 0.5000000 0.4345238 0.5654762), wk = 0.0025641 k( 321) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0025641 k( 322) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0025641 k( 323) = ( 0.5000000 0.4523810 0.5476191), wk = 0.0025641 k( 324) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0025641 k( 325) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0025641 k( 326) = ( 0.5000000 0.4702381 0.5297619), wk = 0.0025641 k( 327) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0025641 k( 328) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0025641 k( 329) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0025641 k( 330) = ( 0.5000000 0.4940476 0.5059524), wk = 0.0025641 k( 331) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 332) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025641 k( 333) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025641 k( 334) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025641 k( 335) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025641 k( 336) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025641 k( 337) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025641 k( 338) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025641 k( 339) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025641 k( 340) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025641 k( 341) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025641 k( 342) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025641 k( 343) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025641 k( 344) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025641 k( 345) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025641 k( 346) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025641 k( 347) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025641 k( 348) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025641 k( 349) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025641 k( 350) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025641 k( 351) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025641 k( 352) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025641 k( 353) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025641 k( 354) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025641 k( 355) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025641 k( 356) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025641 k( 357) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025641 k( 358) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025641 k( 359) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025641 k( 360) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025641 k( 361) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025641 k( 362) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025641 k( 363) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025641 k( 364) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025641 k( 365) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025641 k( 366) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025641 k( 367) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025641 k( 368) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025641 k( 369) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025641 k( 370) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025641 k( 371) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025641 k( 372) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025641 k( 373) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025641 k( 374) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025641 k( 375) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025641 k( 376) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025641 k( 377) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025641 k( 378) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025641 k( 379) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025641 k( 380) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025641 k( 381) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025641 k( 382) = ( 0.5476190 0.0952381 0.5476191), wk = 0.0025641 k( 383) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025641 k( 384) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025641 k( 385) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025641 k( 386) = ( 0.5238095 0.0476191 0.5238095), wk = 0.0025641 k( 387) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025641 k( 388) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025641 k( 389) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025641 k( 390) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025641 Dense grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.03 Mb ( 39, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1036) G-vector shells 0.00 Mb ( 316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./HgSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.1 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.4 secs Computing kpt #: 23 total cpu time spent up to now is 5.5 secs Computing kpt #: 24 total cpu time spent up to now is 5.7 secs Computing kpt #: 25 total cpu time spent up to now is 5.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.1 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.3 secs Computing kpt #: 30 total cpu time spent up 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spent up to now is 8.4 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.7 secs Computing kpt #: 49 total cpu time spent up to now is 8.8 secs Computing kpt #: 50 total cpu time spent up to now is 8.9 secs Computing kpt #: 51 total cpu time spent up to now is 9.0 secs Computing kpt #: 52 total cpu time spent up to now is 9.1 secs Computing kpt #: 53 total cpu time spent up to now is 9.3 secs Computing kpt #: 54 total cpu time spent up to now is 9.4 secs Computing kpt #: 55 total cpu time spent up to now is 9.5 secs Computing kpt #: 56 total cpu time spent up to now is 9.6 secs Computing kpt #: 57 total cpu time spent up to now is 9.7 secs Computing kpt #: 58 total cpu time spent up to now is 9.8 secs Computing kpt #: 59 total cpu time spent up to now is 9.9 secs Computing kpt #: 60 total cpu time spent up to now is 10.0 secs Computing kpt #: 61 total cpu time spent up to now is 10.1 secs Computing kpt #: 62 total cpu time spent up to now is 10.2 secs Computing kpt #: 63 total cpu time spent up to now is 10.4 secs Computing kpt #: 64 total cpu time spent up to now is 10.5 secs Computing kpt #: 65 total cpu time spent up to now is 10.6 secs Computing kpt #: 66 total cpu time spent up to now is 10.7 secs Computing kpt #: 67 total cpu time spent up to now is 10.8 secs Computing kpt #: 68 total cpu time spent up to now is 10.9 secs Computing kpt #: 69 total cpu time spent up to now is 11.0 secs Computing kpt #: 70 total cpu time spent up to now is 11.2 secs Computing kpt #: 71 total cpu time spent up to now is 11.3 secs Computing kpt #: 72 total cpu time spent up to now is 11.4 secs Computing kpt #: 73 total cpu time spent up to now is 11.5 secs Computing kpt #: 74 total cpu time spent up to now is 11.6 secs Computing kpt #: 75 total cpu time spent up to now is 11.8 secs Computing kpt #: 76 total cpu time spent up to now is 11.9 secs Computing kpt #: 77 total cpu time spent up to now is 12.0 secs Computing kpt #: 78 total cpu time spent up to now is 12.1 secs Computing kpt #: 79 total cpu time spent up to now is 12.3 secs Computing kpt #: 80 total cpu time spent up to now is 12.4 secs Computing kpt #: 81 total cpu time spent up to now is 12.5 secs Computing kpt #: 82 total cpu time spent up to now is 12.6 secs Computing kpt #: 83 total cpu time spent up to now is 12.8 secs Computing kpt #: 84 total cpu time spent up to now is 12.9 secs Computing kpt #: 85 total cpu time spent up to now is 13.0 secs Computing kpt #: 86 total cpu time spent up to now is 13.1 secs Computing kpt #: 87 total cpu time spent up to now is 13.3 secs Computing kpt #: 88 total cpu time spent up to now is 13.4 secs Computing kpt #: 89 total cpu time spent up to now is 13.5 secs Computing kpt #: 90 total cpu time spent up to now is 13.6 secs Computing kpt #: 91 total cpu time spent up to now is 13.7 secs Computing kpt #: 92 total cpu time spent up to now is 13.9 secs Computing kpt #: 93 total cpu time spent up to now is 14.0 secs Computing kpt #: 94 total cpu time spent up to now is 14.1 secs Computing kpt #: 95 total cpu time spent up to now is 14.2 secs Computing kpt #: 96 total cpu time spent up to now is 14.4 secs Computing kpt #: 97 total cpu time spent up to now is 14.5 secs Computing kpt #: 98 total cpu time spent up to now is 14.6 secs Computing kpt #: 99 total cpu time spent up to now is 14.7 secs Computing kpt #: 100 total cpu time spent up to now is 14.9 secs Computing kpt #: 101 total cpu time spent up to now is 15.0 secs Computing kpt #: 102 total cpu time spent up to now is 15.1 secs Computing kpt #: 103 total cpu time spent up to now is 15.2 secs Computing kpt #: 104 total cpu time spent up to now is 15.4 secs Computing kpt #: 105 total cpu time spent up to now is 15.5 secs Computing kpt #: 106 total cpu time spent up to now is 15.6 secs Computing kpt #: 107 total cpu time spent up to now is 15.8 secs Computing kpt #: 108 total cpu time spent up to now is 15.9 secs Computing kpt #: 109 total cpu time spent up to now is 16.0 secs Computing kpt #: 110 total cpu time spent up to now is 16.1 secs Computing kpt #: 111 total cpu time spent up to now is 16.3 secs Computing kpt #: 112 total cpu time spent up to now is 16.4 secs Computing kpt #: 113 total cpu time spent up to now is 16.5 secs Computing kpt #: 114 total cpu time spent up to now is 16.6 secs Computing kpt #: 115 total cpu time spent up to now is 16.8 secs Computing kpt #: 116 total cpu time spent up to now is 16.9 secs Computing kpt #: 117 total cpu time spent up to now is 17.0 secs Computing kpt #: 118 total cpu time spent up to now is 17.2 secs Computing kpt #: 119 total cpu time spent up to now is 17.3 secs Computing kpt #: 120 total cpu time spent up to now is 17.4 secs Computing kpt #: 121 total cpu time spent up to now is 17.5 secs Computing kpt #: 122 total cpu time spent up to now is 17.7 secs Computing kpt #: 123 total cpu time spent up to now is 17.8 secs Computing kpt #: 124 total cpu time spent up to now is 17.9 secs Computing kpt #: 125 total cpu time spent up to now is 18.0 secs Computing kpt #: 126 total cpu time spent up to now is 18.1 secs Computing kpt #: 127 total cpu time spent up to now is 18.3 secs Computing kpt #: 128 total cpu time spent up to now is 18.4 secs Computing kpt #: 129 total cpu time spent up to now is 18.5 secs Computing kpt #: 130 total cpu time spent up to now is 18.6 secs Computing kpt #: 131 total cpu time spent up to now is 18.7 secs Computing kpt #: 132 total cpu time spent up to now is 18.9 secs Computing kpt #: 133 total cpu time spent up to now is 19.0 secs Computing kpt #: 134 total cpu time spent up to now is 19.1 secs Computing kpt #: 135 total cpu time spent up to now is 19.2 secs Computing kpt #: 136 total cpu time spent up to now is 19.3 secs Computing kpt #: 137 total cpu time spent up to now is 19.4 secs Computing kpt #: 138 total cpu time spent up to now is 19.6 secs Computing kpt #: 139 total cpu time spent up to now is 19.7 secs Computing kpt #: 140 total cpu time spent up to now is 19.8 secs Computing kpt #: 141 total cpu time spent up to now is 19.9 secs Computing kpt #: 142 total cpu time spent up to now is 20.0 secs Computing kpt #: 143 total cpu time spent up to now is 20.2 secs Computing kpt #: 144 total cpu time spent up to now is 20.3 secs Computing kpt #: 145 total cpu time spent up to now is 20.4 secs Computing kpt #: 146 total cpu time spent up to now is 20.5 secs Computing kpt #: 147 total cpu time spent up to now is 20.6 secs Computing kpt #: 148 total cpu time spent up to now is 20.8 secs Computing kpt #: 149 total cpu time spent up to now is 20.9 secs Computing kpt #: 150 total cpu time spent up to now is 21.0 secs Computing kpt #: 151 total cpu time spent up to now is 21.2 secs Computing kpt #: 152 total cpu time spent up to now is 21.3 secs Computing kpt #: 153 total cpu time spent up to now is 21.4 secs Computing kpt #: 154 total cpu time spent up to now is 21.5 secs Computing kpt #: 155 total cpu time spent up to now is 21.7 secs Computing kpt #: 156 total cpu time spent up to now is 21.8 secs Computing kpt #: 157 total cpu time spent up to now is 21.9 secs Computing kpt #: 158 total cpu time spent up to now is 22.1 secs Computing kpt #: 159 total cpu time spent up to now is 22.2 secs Computing kpt #: 160 total cpu time spent up to now is 22.3 secs Computing kpt #: 161 total cpu time spent up to now is 22.5 secs Computing kpt #: 162 total cpu time spent up to now is 22.6 secs Computing kpt #: 163 total cpu time spent up to now is 22.8 secs Computing kpt #: 164 total cpu time spent up to now is 22.9 secs Computing kpt #: 165 total cpu time spent up to now is 23.1 secs Computing kpt #: 166 total cpu time spent up to now is 23.2 secs Computing kpt #: 167 total cpu time spent up to now is 23.4 secs Computing kpt #: 168 total cpu time spent up to now is 23.7 secs Computing kpt #: 169 total cpu time spent up to now is 23.9 secs Computing kpt #: 170 total cpu time spent up to now is 24.1 secs Computing kpt #: 171 total cpu time spent up to now is 24.3 secs Computing kpt #: 172 total cpu time spent up to now is 24.5 secs Computing kpt #: 173 total cpu time spent up to now is 24.7 secs Computing kpt #: 174 total cpu time spent up to now is 24.9 secs Computing kpt #: 175 total cpu time spent up to now is 25.1 secs Computing kpt #: 176 total cpu time spent up to now is 25.3 secs Computing kpt #: 177 total cpu time spent up to now is 25.6 secs Computing kpt #: 178 total cpu time spent up to now is 25.8 secs Computing kpt #: 179 total cpu time spent up to now is 26.0 secs Computing kpt #: 180 total cpu time spent up to now is 26.3 secs Computing kpt #: 181 total cpu time spent up to now is 26.4 secs Computing kpt #: 182 total cpu time spent up to now is 26.6 secs Computing kpt #: 183 total cpu time spent up to now is 26.8 secs Computing kpt #: 184 total cpu time spent up to now is 26.9 secs Computing kpt #: 185 total cpu time spent up to now is 27.1 secs Computing kpt #: 186 total cpu time spent up to now is 27.3 secs Computing kpt #: 187 total cpu time spent up to now is 27.4 secs Computing kpt #: 188 total cpu time spent up to now is 27.6 secs Computing kpt #: 189 total cpu time spent up to now is 27.7 secs Computing kpt #: 190 total cpu time spent up to now is 27.9 secs Computing kpt #: 191 total cpu time spent up to now is 28.0 secs Computing kpt #: 192 total cpu time spent up to now is 28.2 secs Computing kpt #: 193 total cpu time spent up to now is 28.3 secs Computing kpt #: 194 total cpu time spent up to now is 28.5 secs Computing kpt #: 195 total cpu time spent up to now is 28.7 secs Computing kpt #: 196 total cpu time spent up to now is 28.8 secs Computing kpt #: 197 total cpu time spent up to now is 28.9 secs Computing kpt #: 198 total cpu time spent up to now is 29.1 secs Computing kpt #: 199 total cpu time spent up to now is 29.2 secs Computing kpt #: 200 total cpu time spent up to now is 29.3 secs Computing kpt #: 201 total cpu time spent up to now is 29.5 secs Computing kpt #: 202 total cpu time spent up to now is 29.6 secs Computing kpt #: 203 total cpu time spent up to now is 29.7 secs Computing kpt #: 204 total cpu time spent up to now is 29.9 secs Computing kpt #: 205 total cpu time spent up to now is 30.0 secs Computing kpt #: 206 total cpu time spent up to now is 30.1 secs Computing kpt #: 207 total cpu time spent up to now is 30.3 secs Computing kpt #: 208 total cpu time spent up to now is 30.4 secs Computing kpt #: 209 total cpu time spent up to now is 30.5 secs Computing kpt #: 210 total cpu time spent up to now is 30.6 secs Computing kpt #: 211 total cpu time spent up to now is 30.8 secs Computing kpt #: 212 total cpu time spent up to now is 30.9 secs Computing kpt #: 213 total cpu time spent up to now is 31.0 secs Computing kpt #: 214 total cpu time spent up to now is 31.1 secs Computing kpt #: 215 total cpu time spent up to now is 31.2 secs Computing kpt #: 216 total cpu time spent up to now is 31.3 secs Computing kpt #: 217 total cpu time spent up to now is 31.4 secs Computing kpt #: 218 total cpu time spent up to now is 31.5 secs Computing kpt #: 219 total cpu time spent up to now is 31.6 secs Computing kpt #: 220 total cpu time spent up to now is 31.7 secs Computing kpt #: 221 total cpu time spent up to now is 31.8 secs Computing kpt #: 222 total cpu time spent up to now is 31.9 secs Computing kpt #: 223 total cpu time spent up to now is 32.0 secs Computing kpt #: 224 total cpu time spent up to now is 32.1 secs Computing kpt #: 225 total cpu time spent up to now is 32.2 secs Computing kpt #: 226 total cpu time spent up to now is 32.3 secs Computing kpt #: 227 total cpu time spent up to now is 32.4 secs Computing kpt #: 228 total cpu time spent up to now is 32.5 secs Computing kpt #: 229 total cpu time spent up to now is 32.6 secs Computing kpt #: 230 total cpu time spent up to now is 32.7 secs Computing kpt #: 231 total cpu time spent up to now is 32.8 secs Computing kpt #: 232 total cpu time spent up to now is 32.9 secs Computing kpt #: 233 total cpu time spent up to now is 33.0 secs Computing kpt #: 234 total cpu time spent up to now is 33.1 secs Computing kpt #: 235 total cpu time spent up to now is 33.2 secs Computing kpt #: 236 total cpu time spent up to now is 33.3 secs Computing kpt #: 237 total cpu time spent up to now is 33.4 secs Computing kpt #: 238 total cpu time spent up to now is 33.5 secs Computing kpt #: 239 total cpu time spent up to now is 33.6 secs Computing kpt #: 240 total cpu time spent up to now is 33.7 secs Computing kpt #: 241 total cpu time spent up to now is 33.8 secs Computing kpt #: 242 total cpu time spent up to now is 33.9 secs Computing kpt #: 243 total cpu time spent up to now is 34.0 secs Computing kpt #: 244 total cpu time spent up to now is 34.2 secs Computing kpt #: 245 total cpu time spent up to now is 34.3 secs Computing kpt #: 246 total cpu time spent up to now is 34.4 secs Computing kpt #: 247 total cpu time spent up to now is 34.5 secs Computing kpt #: 248 total cpu time spent up to now is 34.6 secs Computing kpt #: 249 total cpu time spent up to now is 34.8 secs Computing kpt #: 250 total cpu time spent up to now is 34.9 secs Computing kpt #: 251 total cpu time spent up to now is 35.0 secs Computing kpt #: 252 total cpu time spent up to now is 35.1 secs Computing kpt #: 253 total cpu time spent up to now is 35.3 secs Computing kpt #: 254 total cpu time spent up to now is 35.4 secs Computing kpt #: 255 total cpu time spent up to now is 35.5 secs Computing kpt #: 256 total cpu time spent up to now is 35.6 secs Computing kpt #: 257 total cpu time spent up to now is 35.8 secs Computing kpt #: 258 total cpu time spent up to now is 35.9 secs Computing kpt #: 259 total cpu time spent up to now is 36.0 secs Computing kpt #: 260 total cpu time spent up to now is 36.1 secs Computing kpt #: 261 total cpu time spent up to now is 36.3 secs Computing kpt #: 262 total cpu time spent up to now is 36.4 secs Computing kpt #: 263 total cpu time spent up to now is 36.5 secs Computing kpt #: 264 total cpu time spent up to now is 36.7 secs Computing kpt #: 265 total cpu time spent up to now is 36.8 secs Computing kpt #: 266 total cpu time spent up to now is 36.9 secs Computing kpt #: 267 total cpu time spent up to now is 37.1 secs Computing kpt #: 268 total cpu time spent up to now is 37.2 secs Computing kpt #: 269 total cpu time spent up to now is 37.3 secs Computing kpt #: 270 total cpu time spent up to now is 37.4 secs Computing kpt #: 271 total cpu time spent up to now is 37.6 secs Computing kpt #: 272 total cpu time spent up to now is 37.7 secs Computing kpt #: 273 total cpu time spent up to now is 37.8 secs Computing kpt #: 274 total cpu time spent up to now is 37.9 secs Computing kpt #: 275 total cpu time spent up to now is 38.1 secs Computing kpt #: 276 total cpu time spent up to now is 38.2 secs Computing kpt #: 277 total cpu time spent up to now is 38.3 secs Computing kpt #: 278 total cpu time spent up to now is 38.5 secs Computing kpt #: 279 total cpu time spent up to now is 38.6 secs Computing kpt #: 280 total cpu time spent up to now is 38.8 secs Computing kpt #: 281 total cpu time spent up to now is 38.9 secs Computing kpt #: 282 total cpu time spent up to now is 39.0 secs Computing kpt #: 283 total cpu time spent up to now is 39.2 secs Computing kpt #: 284 total cpu time spent up to now is 39.3 secs Computing kpt #: 285 total cpu time spent up to now is 39.4 secs Computing kpt #: 286 total cpu time spent up to now is 39.5 secs Computing kpt #: 287 total cpu time spent up to now is 39.7 secs Computing kpt #: 288 total cpu time spent up to now is 39.8 secs Computing kpt #: 289 total cpu time spent up to now is 39.9 secs Computing kpt #: 290 total cpu time spent up to now is 40.0 secs Computing kpt #: 291 total cpu time spent up to now is 40.2 secs Computing kpt #: 292 total cpu time spent up to now is 40.3 secs Computing kpt #: 293 total cpu time spent up to now is 40.4 secs Computing kpt #: 294 total cpu time spent up to now is 40.5 secs Computing kpt #: 295 total cpu time spent up to now is 40.7 secs Computing kpt #: 296 total cpu time spent up to now is 40.8 secs Computing kpt #: 297 total cpu time spent up to now is 40.9 secs Computing kpt #: 298 total cpu time spent up to now is 41.0 secs Computing kpt #: 299 total cpu time spent up to now is 41.2 secs Computing kpt #: 300 total cpu time spent up to now is 41.3 secs Computing kpt #: 301 total cpu time spent up to now is 41.4 secs Computing kpt #: 302 total cpu time spent up to now is 41.5 secs Computing kpt #: 303 total cpu time spent up to now is 41.7 secs Computing kpt #: 304 total cpu time spent up to now is 41.8 secs Computing kpt #: 305 total cpu time spent up to now is 41.9 secs Computing kpt #: 306 total cpu time spent up to now is 42.1 secs Computing kpt #: 307 total cpu time spent up to now is 42.2 secs Computing kpt #: 308 total cpu time spent up to now is 42.3 secs Computing kpt #: 309 total cpu time spent up to now is 42.4 secs Computing kpt #: 310 total cpu time spent up to now is 42.6 secs Computing kpt #: 311 total cpu time spent up to now is 42.7 secs Computing kpt #: 312 total cpu time spent up to now is 42.8 secs Computing kpt #: 313 total cpu time spent up to now is 42.9 secs Computing kpt #: 314 total cpu time spent up to now is 43.0 secs Computing kpt #: 315 total cpu time spent up to now is 43.2 secs Computing kpt #: 316 total cpu time spent up to now is 43.3 secs Computing kpt #: 317 total cpu time spent up to now is 43.4 secs Computing kpt #: 318 total cpu time spent up to now is 43.5 secs Computing kpt #: 319 total cpu time spent up to now is 43.6 secs Computing kpt #: 320 total cpu time spent up to now is 43.7 secs Computing kpt #: 321 total cpu time spent up to now is 43.8 secs Computing kpt #: 322 total cpu time spent up to now is 43.9 secs Computing kpt #: 323 total cpu time spent up to now is 44.0 secs Computing kpt #: 324 total cpu time spent up to now is 44.1 secs Computing kpt #: 325 total cpu time spent up to now is 44.2 secs Computing kpt #: 326 total cpu time spent up to now is 44.3 secs Computing kpt #: 327 total cpu time spent up to now is 44.4 secs Computing kpt #: 328 total cpu time spent up to now is 44.5 secs Computing kpt #: 329 total cpu time spent up to now is 44.6 secs Computing kpt #: 330 total cpu time spent up to now is 44.7 secs Computing kpt #: 331 total cpu time spent up to now is 44.8 secs Computing kpt #: 332 total cpu time spent up to now is 44.9 secs Computing kpt #: 333 total cpu time spent up to now is 45.0 secs Computing kpt #: 334 total cpu time spent up to now is 45.1 secs Computing kpt #: 335 total cpu time spent up to now is 45.2 secs Computing kpt #: 336 total cpu time spent up to now is 45.3 secs Computing kpt #: 337 total cpu time spent up to now is 45.4 secs Computing kpt #: 338 total cpu time spent up to now is 45.5 secs Computing kpt #: 339 total cpu time spent up to now is 45.6 secs Computing kpt #: 340 total cpu time spent up to now is 45.7 secs Computing kpt #: 341 total cpu time spent up to now is 45.8 secs Computing kpt #: 342 total cpu time spent up to now is 45.9 secs Computing kpt #: 343 total cpu time spent up to now is 46.0 secs Computing kpt #: 344 total cpu time spent up to now is 46.1 secs Computing kpt #: 345 total cpu time spent up to now is 46.2 secs Computing kpt #: 346 total cpu time spent up to now is 46.3 secs Computing kpt #: 347 total cpu time spent up to now is 46.4 secs Computing kpt #: 348 total cpu time spent up to now is 46.5 secs Computing kpt #: 349 total cpu time spent up to now is 46.6 secs Computing kpt #: 350 total cpu time spent up to now is 46.8 secs Computing kpt #: 351 total cpu time spent up to now is 46.9 secs Computing kpt #: 352 total cpu time spent up to now is 47.0 secs Computing kpt #: 353 total cpu time spent up to now is 47.1 secs Computing kpt #: 354 total cpu time spent up to now is 47.3 secs Computing kpt #: 355 total cpu time spent up to now is 47.4 secs Computing kpt #: 356 total cpu time spent up to now is 47.5 secs Computing kpt #: 357 total cpu time spent up to now is 47.6 secs Computing kpt #: 358 total cpu time spent up to now is 47.8 secs Computing kpt #: 359 total cpu time spent up to now is 47.9 secs Computing kpt #: 360 total cpu time spent up to now is 48.0 secs Computing kpt #: 361 total cpu time spent up to now is 48.2 secs Computing kpt #: 362 total cpu time spent up to now is 48.3 secs Computing kpt #: 363 total cpu time spent up to now is 48.4 secs Computing kpt #: 364 total cpu time spent up to now is 48.5 secs Computing kpt #: 365 total cpu time spent up to now is 48.7 secs Computing kpt #: 366 total cpu time spent up to now is 48.8 secs Computing kpt #: 367 total cpu time spent up to now is 48.9 secs Computing kpt #: 368 total cpu time spent up to now is 49.0 secs Computing kpt #: 369 total cpu time spent up to now is 49.2 secs Computing kpt #: 370 total cpu time spent up to now is 49.3 secs Computing kpt #: 371 total cpu time spent up to now is 49.4 secs Computing kpt #: 372 total cpu time spent up to now is 49.6 secs Computing kpt #: 373 total cpu time spent up to now is 49.7 secs Computing kpt #: 374 total cpu time spent up to now is 49.8 secs Computing kpt #: 375 total cpu time spent up to now is 50.0 secs Computing kpt #: 376 total cpu time spent up to now is 50.1 secs Computing kpt #: 377 total cpu time spent up to now is 50.2 secs Computing kpt #: 378 total cpu time spent up to now is 50.3 secs Computing kpt #: 379 total cpu time spent up to now is 50.5 secs Computing kpt #: 380 total cpu time spent up to now is 50.6 secs Computing kpt #: 381 total cpu time spent up to now is 50.7 secs Computing kpt #: 382 total cpu time spent up to now is 50.8 secs Computing kpt #: 383 total cpu time spent up to now is 50.9 secs Computing kpt #: 384 total cpu time spent up to now is 51.0 secs Computing kpt #: 385 total cpu time spent up to now is 51.1 secs Computing kpt #: 386 total cpu time spent up to now is 51.3 secs Computing kpt #: 387 total cpu time spent up to now is 51.4 secs Computing kpt #: 388 total cpu time spent up to now is 51.5 secs Computing kpt #: 389 total cpu time spent up to now is 51.6 secs Computing kpt #: 390 total cpu time spent up to now is 51.7 secs ethr = 5.56E-08, avg # of iterations = 17.3 total cpu time spent up to now is 51.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -2.9808 -2.9808 3.8412 3.8412 3.8412 3.8412 5.5808 5.5808 5.5808 5.5808 5.5819 5.5819 10.1953 10.1953 10.8670 10.8670 10.8670 10.8670 11.7290 11.7290 21.2367 21.2367 21.6012 21.6012 21.6012 21.6012 k = 0.0085-0.0049 0.0069 ( 1243 PWs) bands (ev): -2.9797 -2.9797 3.8408 3.8408 3.8412 3.8412 5.5795 5.5795 5.5808 5.5808 5.5819 5.5819 10.1906 10.1906 10.8468 10.8468 10.8664 10.8664 11.7585 11.7585 21.2014 21.2014 21.5347 21.5347 21.6313 21.6313 k = 0.0169-0.0098 0.0138 ( 1243 PWs) bands (ev): -2.9763 -2.9763 3.8397 3.8397 3.8412 3.8412 5.5758 5.5758 5.5807 5.5807 5.5822 5.5822 10.1763 10.1763 10.7941 10.7941 10.8644 10.8644 11.8392 11.8392 21.1179 21.1179 21.4211 21.4211 21.6981 21.6981 k = 0.0254-0.0147 0.0208 ( 1243 PWs) bands (ev): -2.9707 -2.9707 3.8379 3.8379 3.8413 3.8413 5.5695 5.5695 5.5802 5.5802 5.5830 5.5830 10.1512 10.1512 10.7250 10.7250 10.8612 10.8612 11.9561 11.9561 21.0129 21.0129 21.3008 21.3008 21.7616 21.7616 k = 0.0339-0.0196 0.0277 ( 1243 PWs) bands (ev): -2.9628 -2.9628 3.8353 3.8353 3.8414 3.8414 5.5609 5.5609 5.5794 5.5794 5.5842 5.5842 10.1139 10.1139 10.6531 10.6531 10.8567 10.8567 12.0969 12.0969 20.8972 20.8972 21.1802 21.1802 21.7287 21.7287 k = 0.0424-0.0245 0.0346 ( 1243 PWs) bands (ev): -2.9527 -2.9527 3.8320 3.8320 3.8414 3.8414 5.5499 5.5499 5.5784 5.5784 5.5858 5.5858 10.0637 10.0637 10.5867 10.5867 10.8508 10.8508 12.2539 12.2539 20.7744 20.7744 21.0612 21.0612 21.6872 21.6872 k = 0.0508-0.0294 0.0415 ( 1243 PWs) bands (ev): -2.9404 -2.9404 3.8279 3.8279 3.8416 3.8416 5.5367 5.5367 5.5771 5.5771 5.5877 5.5877 10.0010 10.0010 10.5297 10.5297 10.8435 10.8435 12.4223 12.4223 20.6452 20.6452 20.9444 20.9444 21.6402 21.6402 k = 0.0593-0.0342 0.0484 ( 1243 PWs) bands (ev): -2.9260 -2.9260 3.8230 3.8230 3.8417 3.8417 5.5214 5.5214 5.5756 5.5756 5.5901 5.5901 9.9283 9.9283 10.4821 10.4821 10.8348 10.8348 12.5994 12.5994 20.5089 20.5089 20.8303 20.8303 21.5900 21.5900 k = 0.0678-0.0391 0.0554 ( 1243 PWs) bands (ev): -2.9095 -2.9095 3.8174 3.8174 3.8418 3.8418 5.5042 5.5042 5.5739 5.5739 5.5928 5.5928 9.8489 9.8489 10.4423 10.4423 10.8247 10.8247 12.7831 12.7831 20.3640 20.3640 20.7188 20.7188 21.5383 21.5383 k = 0.0763-0.0440 0.0623 ( 1243 PWs) bands (ev): -2.8909 -2.8909 3.8110 3.8110 3.8420 3.8420 5.4853 5.4853 5.5721 5.5721 5.5960 5.5960 9.7661 9.7661 10.4078 10.4078 10.8129 10.8129 12.9720 12.9720 20.2085 20.2085 20.6102 20.6102 21.4866 21.4866 k = 0.0847-0.0489 0.0692 ( 1243 PWs) bands (ev): -2.8703 -2.8703 3.8038 3.8038 3.8422 3.8422 5.4649 5.4649 5.5700 5.5700 5.5995 5.5995 9.6824 9.6824 10.3767 10.3767 10.7996 10.7996 13.1649 13.1649 20.0408 20.0408 20.5044 20.5044 21.4362 21.4382 k = 0.0932-0.0538 0.0761 ( 1247 PWs) bands (ev): -2.8478 -2.8478 3.7958 3.7958 3.8424 3.8424 5.4433 5.4433 5.5679 5.5679 5.6035 5.6035 9.5997 9.5997 10.3474 10.3474 10.7847 10.7847 13.3607 13.3607 19.8599 19.8599 20.4014 20.4014 21.3021 21.3021 k = 0.1017-0.0587 0.0830 ( 1247 PWs) bands (ev): -2.8233 -2.8233 3.7871 3.7871 3.8425 3.8425 5.4207 5.4207 5.5655 5.5655 5.6079 5.6079 9.5195 9.5195 10.3188 10.3188 10.7680 10.7680 13.5580 13.5580 19.6659 19.6659 20.3013 20.3013 21.1745 21.1745 k = 0.1102-0.0636 0.0900 ( 1251 PWs) bands (ev): -2.7971 -2.7971 3.7776 3.7776 3.8427 3.8427 5.3973 5.3973 5.5631 5.5631 5.6127 5.6127 9.4423 9.4423 10.2901 10.2901 10.7496 10.7496 13.7558 13.7558 19.4604 19.4604 20.2040 20.2040 21.0598 21.0598 k = 0.1186-0.0685 0.0969 ( 1251 PWs) bands (ev): -2.7691 -2.7691 3.7674 3.7674 3.8429 3.8429 5.3735 5.3735 5.5605 5.5605 5.6180 5.6180 9.3689 9.3689 10.2609 10.2609 10.7294 10.7294 13.9524 13.9524 19.2463 19.2463 20.1095 20.1095 20.9598 20.9598 k = 0.1271-0.0734 0.1038 ( 1251 PWs) bands (ev): -2.7396 -2.7396 3.7566 3.7566 3.8431 3.8431 5.3496 5.3496 5.5579 5.5579 5.6237 5.6237 9.2995 9.2995 10.2307 10.2307 10.7073 10.7073 14.1460 14.1460 19.0274 19.0274 20.0178 20.0178 20.8743 20.8743 k = 0.1356-0.0783 0.1107 ( 1251 PWs) bands (ev): -2.7084 -2.7084 3.7452 3.7452 3.8433 3.8433 5.3258 5.3258 5.5552 5.5552 5.6300 5.6300 9.2342 9.2342 10.1993 10.1993 10.6833 10.6833 14.3340 14.3340 18.8082 18.8082 19.9289 19.9289 20.8028 20.8028 k = 0.1441-0.0832 0.1176 ( 1251 PWs) bands (ev): -2.6759 -2.6759 3.7333 3.7333 3.8435 3.8435 5.3025 5.3025 5.5525 5.5525 5.6367 5.6367 9.1730 9.1730 10.1665 10.1665 10.6573 10.6573 14.5132 14.5132 18.5939 18.5939 19.8427 19.8427 20.7441 20.7441 k = 0.1525-0.0881 0.1246 ( 1247 PWs) bands (ev): -2.6420 -2.6420 3.7211 3.7211 3.8437 3.8437 5.2799 5.2799 5.5498 5.5498 5.6440 5.6440 9.1160 9.1160 10.1322 10.1322 10.6294 10.6294 14.6792 14.6792 18.3903 18.3903 19.7592 19.7592 20.6972 20.6972 k = 0.1610-0.0930 0.1315 ( 1247 PWs) bands (ev): -2.6069 -2.6069 3.7086 3.7086 3.8438 3.8438 5.2584 5.2584 5.5470 5.5470 5.6517 5.6517 9.0629 9.0629 10.0964 10.0964 10.5995 10.5995 14.8261 14.8261 18.2048 18.2048 19.6784 19.6784 20.6614 20.6614 k = 0.1695-0.0979 0.1384 ( 1247 PWs) bands (ev): -2.5708 -2.5708 3.6961 3.6961 3.8440 3.8440 5.2380 5.2380 5.5443 5.5443 5.6600 5.6600 9.0136 9.0136 10.0589 10.0589 10.5677 10.5677 14.9463 14.9463 18.0458 18.0458 19.6000 19.6000 20.6357 20.6357 k = 0.1780-0.1027 0.1453 ( 1247 PWs) bands (ev): -2.5337 -2.5337 3.6838 3.6838 3.8441 3.8441 5.2191 5.2191 5.5416 5.5416 5.6689 5.6689 8.9679 8.9679 10.0199 10.0199 10.5339 10.5339 15.0309 15.0309 17.9231 17.9231 19.5244 19.5244 20.6197 20.6197 k = 0.1864-0.1076 0.1522 ( 1255 PWs) bands (ev): -2.4959 -2.4959 3.6718 3.6718 3.8442 3.8442 5.2019 5.2019 5.5390 5.5390 5.6782 5.6782 8.9256 8.9256 9.9792 9.9792 10.4981 10.4981 15.0708 15.0708 17.8462 17.8462 19.4512 19.4512 20.6128 20.6128 k = 0.1949-0.1125 0.1591 ( 1251 PWs) bands (ev): -2.4574 -2.4574 3.6606 3.6606 3.8442 3.8442 5.1864 5.1864 5.5364 5.5364 5.6882 5.6882 8.8865 8.8865 9.9370 9.9370 10.4604 10.4604 15.0599 15.0599 17.8218 17.8218 19.3806 19.3806 20.6145 20.6145 k = 0.2034-0.1174 0.1661 ( 1251 PWs) bands (ev): -2.4184 -2.4184 3.6503 3.6503 3.8442 3.8442 5.1728 5.1728 5.5339 5.5339 5.6987 5.6987 8.8502 8.8502 9.8934 9.8934 10.4209 10.4209 14.9973 14.9973 17.8509 17.8509 19.3125 19.3125 20.6244 20.6244 k = 0.2119-0.1223 0.1730 ( 1259 PWs) bands (ev): -2.3791 -2.3791 3.6412 3.6412 3.8442 3.8442 5.1613 5.1613 5.5315 5.5315 5.7098 5.7098 8.8165 8.8165 9.8483 9.8483 10.3796 10.3796 14.8878 14.8878 17.9287 17.9287 19.2468 19.2468 20.6424 20.6424 k = 0.2203-0.1272 0.1799 ( 1259 PWs) bands (ev): -2.3396 -2.3396 3.6337 3.6337 3.8442 3.8442 5.1518 5.1518 5.5293 5.5293 5.7215 5.7215 8.7851 8.7851 9.8018 9.8018 10.3366 10.3366 14.7400 14.7400 18.0469 18.0469 19.1835 19.1835 20.6680 20.6680 k = 0.2288-0.1321 0.1868 ( 1251 PWs) bands (ev): -2.3002 -2.3002 3.6282 3.6282 3.8441 3.8441 5.1445 5.1445 5.5271 5.5271 5.7338 5.7338 8.7557 8.7557 9.7543 9.7543 10.2919 10.2919 14.5632 14.5632 18.1961 18.1961 19.1226 19.1226 20.7011 20.7011 k = 0.2373-0.1370 0.1937 ( 1243 PWs) bands (ev): -2.2609 -2.2609 3.6248 3.6248 3.8439 3.8439 5.1393 5.1393 5.5251 5.5251 5.7466 5.7466 8.7280 8.7280 9.7056 9.7056 10.2458 10.2458 14.3654 14.3654 18.3683 18.3683 19.0640 19.0640 20.7413 20.7413 k = 0.2458-0.1419 0.2007 ( 1243 PWs) bands (ev): -2.2219 -2.2219 3.6240 3.6240 3.8437 3.8437 5.1363 5.1363 5.5232 5.5232 5.7601 5.7601 8.7018 8.7018 9.6560 9.6560 10.1982 10.1982 14.1528 14.1528 18.5568 18.5568 19.0077 19.0077 20.7884 20.7884 k = 0.2542-0.1468 0.2076 ( 1243 PWs) bands (ev): -2.1835 -2.1835 3.6261 3.6261 3.8435 3.8435 5.1354 5.1354 5.5215 5.5215 5.7741 5.7741 8.6766 8.6766 9.6056 9.6056 10.1494 10.1494 13.9305 13.9305 18.7568 18.7568 18.9536 18.9536 20.8423 20.8423 k = 0.2627-0.1517 0.2145 ( 1247 PWs) bands (ev): -2.1458 -2.1458 3.6314 3.6314 3.8432 3.8432 5.1366 5.1366 5.5200 5.5200 5.7886 5.7886 8.6521 8.6521 9.5546 9.5546 10.0995 10.0995 13.7018 13.7018 18.9018 18.9018 18.9644 18.9644 20.9027 20.9027 k = 0.2712-0.1566 0.2214 ( 1247 PWs) bands (ev): -2.1089 -2.1089 3.6401 3.6401 3.8429 3.8429 5.1400 5.1400 5.5185 5.5185 5.8037 5.8037 8.6280 8.6280 9.5032 9.5032 10.0486 10.0486 13.4695 13.4695 18.8521 18.8521 19.1768 19.1768 20.9694 20.9694 k = 0.2797-0.1615 0.2283 ( 1247 PWs) bands (ev): -2.0730 -2.0730 3.6526 3.6526 3.8425 3.8425 5.1454 5.1454 5.5173 5.5173 5.8193 5.8193 8.6039 8.6039 9.4515 9.4515 9.9969 9.9969 13.2356 13.2356 18.8046 18.8046 19.3915 19.3915 21.0421 21.0421 k = 0.2881-0.1664 0.2353 ( 1258 PWs) bands (ev): -2.0382 -2.0382 3.6690 3.6690 3.8420 3.8420 5.1528 5.1528 5.5162 5.5162 5.8354 5.8354 8.5794 8.5794 9.3997 9.3997 9.9445 9.9445 13.0019 13.0019 18.7591 18.7591 19.6066 19.6066 21.1208 21.1208 k = 0.2966-0.1712 0.2422 ( 1258 PWs) bands (ev): -2.0047 -2.0047 3.6896 3.6896 3.8416 3.8416 5.1623 5.1623 5.5152 5.5152 5.8520 5.8520 8.5542 8.5542 9.3481 9.3481 9.8917 9.8917 12.7696 12.7696 18.7158 18.7158 19.8205 19.8205 21.2051 21.2051 k = 0.3051-0.1761 0.2491 ( 1266 PWs) bands (ev): -1.9725 -1.9725 3.7144 3.7144 3.8410 3.8410 5.1738 5.1738 5.5144 5.5144 5.8690 5.8690 8.5276 8.5276 9.2968 9.2968 9.8386 9.8386 12.5398 12.5398 18.6741 18.6741 20.0318 20.0318 21.2948 21.2948 k = 0.3136-0.1810 0.2560 ( 1258 PWs) bands (ev): -1.9418 -1.9418 3.7436 3.7436 3.8405 3.8405 5.1873 5.1873 5.5137 5.5137 5.8864 5.8864 8.4994 8.4994 9.2459 9.2459 9.7854 9.7854 12.3137 12.3137 18.6349 18.6349 20.2391 20.2391 21.3897 21.3897 k = 0.3220-0.1859 0.2629 ( 1258 PWs) bands (ev): -1.9127 -1.9127 3.7772 3.7772 3.8399 3.8399 5.2028 5.2028 5.5132 5.5132 5.9040 5.9040 8.4688 8.4688 9.1957 9.1957 9.7323 9.7323 12.0922 12.0922 18.5976 18.5976 20.4412 20.4412 21.4895 21.4895 k = 0.3305-0.1908 0.2699 ( 1258 PWs) bands (ev): -1.8852 -1.8852 3.8151 3.8151 3.8392 3.8392 5.2204 5.2204 5.5128 5.5128 5.9220 5.9220 8.4356 8.4356 9.1462 9.1462 9.6795 9.6795 11.8763 11.8763 18.5623 18.5623 20.6372 20.6372 21.5939 21.5939 k = 0.3390-0.1957 0.2768 ( 1258 PWs) bands (ev): -1.8594 -1.8594 3.8386 3.8386 3.8573 3.8573 5.2401 5.2401 5.5125 5.5125 5.9402 5.9402 8.3989 8.3989 9.0976 9.0976 9.6273 9.6273 11.6670 11.6670 18.5289 18.5289 20.8262 20.8262 21.7023 21.7023 k = 0.3475-0.2006 0.2837 ( 1254 PWs) bands (ev): -1.8353 -1.8353 3.8379 3.8379 3.9035 3.9035 5.2621 5.2621 5.5124 5.5124 5.9584 5.9584 8.3584 8.3584 9.0499 9.0499 9.5757 9.5757 11.4652 11.4652 18.4974 18.4974 21.0073 21.0073 21.8142 21.8142 k = 0.3559-0.2055 0.2906 ( 1246 PWs) bands (ev): -1.8129 -1.8129 3.8372 3.8372 3.9534 3.9534 5.2864 5.2864 5.5123 5.5123 5.9768 5.9768 8.3133 8.3133 9.0032 9.0032 9.5252 9.5252 11.2720 11.2720 18.4679 18.4679 21.1801 21.1801 21.9288 21.9288 k = 0.3644-0.2104 0.2975 ( 1246 PWs) bands (ev): -1.7922 -1.7922 3.8365 3.8365 4.0068 4.0068 5.3133 5.3133 5.5123 5.5123 5.9950 5.9950 8.2631 8.2631 8.9574 8.9574 9.4758 9.4758 11.0885 11.0885 18.4401 18.4401 21.3443 21.3443 22.0451 22.0451 k = 0.3729-0.2153 0.3045 ( 1246 PWs) bands (ev): -1.7732 -1.7732 3.8357 3.8357 4.0630 4.0630 5.3430 5.3430 5.5124 5.5124 6.0131 6.0131 8.2070 8.2070 8.9125 8.9125 9.4278 9.4278 10.9157 10.9157 18.4141 18.4141 21.4998 21.4998 22.1621 22.1621 k = 0.3814-0.2202 0.3114 ( 1246 PWs) bands (ev): -1.7558 -1.7558 3.8350 3.8350 4.1215 4.1215 5.3758 5.3758 5.5125 5.5125 6.0309 6.0309 8.1445 8.1445 8.8687 8.8687 9.3815 9.3815 10.7546 10.7546 18.3899 18.3899 21.6466 21.6466 22.2784 22.2784 k = 0.3898-0.2251 0.3183 ( 1246 PWs) bands (ev): -1.7401 -1.7401 3.8343 3.8343 4.1816 4.1816 5.4122 5.4122 5.5128 5.5128 6.0484 6.0484 8.0751 8.0751 8.8260 8.8260 9.3370 9.3370 10.6062 10.6062 18.3675 18.3675 21.7850 21.7850 22.3927 22.3927 k = 0.3983-0.2300 0.3252 ( 1238 PWs) bands (ev): -1.7259 -1.7259 3.8336 3.8336 4.2424 4.2424 5.4526 5.4526 5.5130 5.5130 6.0653 6.0653 7.9984 7.9984 8.7846 8.7846 9.2946 9.2946 10.4712 10.4712 18.3469 18.3469 21.9150 21.9150 22.5036 22.5036 k = 0.4068-0.2349 0.3321 ( 1238 PWs) bands (ev): -1.7132 -1.7132 3.8330 3.8330 4.3029 4.3029 5.4974 5.4974 5.5133 5.5133 6.0816 6.0816 7.9141 7.9141 8.7447 8.7447 9.2546 9.2546 10.3500 10.3500 18.3279 18.3279 22.0368 22.0368 22.6099 22.6099 k = 0.4153-0.2397 0.3391 ( 1238 PWs) bands (ev): -1.7019 -1.7019 3.8323 3.8323 4.3621 4.3621 5.5136 5.5136 5.5471 5.5471 6.0971 6.0971 7.8224 7.8224 8.7067 8.7067 9.2171 9.2171 10.2428 10.2428 18.3107 18.3107 22.1502 22.1502 22.7106 22.7106 k = 0.4237-0.2446 0.3460 ( 1238 PWs) bands (ev): -1.6920 -1.6920 3.8317 3.8317 4.4189 4.4189 5.5139 5.5139 5.6023 5.6023 6.1116 6.1116 7.7239 7.7239 8.6710 8.6710 9.1823 9.1823 10.1494 10.1494 18.2951 18.2951 22.2551 22.2551 22.8046 22.8046 k = 0.4322-0.2495 0.3529 ( 1234 PWs) bands (ev): -1.6834 -1.6834 3.8312 3.8312 4.4722 4.4722 5.5142 5.5142 5.6631 5.6631 6.1252 6.1252 7.6195 7.6195 8.6379 8.6379 9.1505 9.1505 10.0692 10.0692 18.2811 18.2811 22.3510 22.3510 22.8913 22.8913 k = 0.4407-0.2544 0.3598 ( 1234 PWs) bands (ev): -1.6759 -1.6759 3.8307 3.8307 4.5211 4.5211 5.5145 5.5145 5.7295 5.7295 6.1375 6.1375 7.5106 7.5106 8.6080 8.6080 9.1219 9.1219 10.0015 10.0015 18.2689 18.2689 22.4376 22.4376 22.9698 22.9698 k = 0.4492-0.2593 0.3667 ( 1234 PWs) bands (ev): -1.6696 -1.6696 3.8302 3.8302 4.5646 4.5646 5.5147 5.5147 5.8010 5.8010 6.1485 6.1485 7.3991 7.3991 8.5814 8.5814 9.0967 9.0967 9.9453 9.9453 18.2583 18.2583 22.5141 22.5141 23.0396 23.0396 k = 0.4576-0.2642 0.3737 ( 1238 PWs) bands (ev): -1.6645 -1.6645 3.8299 3.8299 4.6021 4.6021 5.5150 5.5150 5.8766 5.8766 6.1580 6.1580 7.2875 7.2875 8.5585 8.5585 9.0751 9.0751 9.8998 9.8998 18.2494 18.2494 22.5800 22.5800 23.1000 23.1000 k = 0.4661-0.2691 0.3806 ( 1234 PWs) bands (ev): -1.6603 -1.6603 3.8295 3.8295 4.6332 4.6332 5.5152 5.5152 5.9539 5.9539 6.1660 6.1660 7.1792 7.1792 8.5395 8.5395 9.0571 9.0571 9.8639 9.8639 18.2422 18.2422 22.6348 22.6348 23.1505 23.1505 k = 0.4746-0.2740 0.3875 ( 1234 PWs) bands (ev): -1.6571 -1.6571 3.8293 3.8293 4.6575 4.6575 5.5153 5.5153 6.0292 6.0292 6.1723 6.1723 7.0790 7.0790 8.5246 8.5246 9.0430 9.0430 9.8368 9.8368 18.2365 18.2365 22.6780 22.6780 23.1905 23.1905 k = 0.4831-0.2789 0.3944 ( 1234 PWs) bands (ev): -1.6548 -1.6548 3.8291 3.8291 4.6750 4.6750 5.5155 5.5155 6.0960 6.0960 6.1768 6.1768 6.9939 6.9939 8.5138 8.5138 9.0329 9.0329 9.8180 9.8180 18.2325 18.2325 22.7091 22.7091 23.2195 23.2195 k = 0.4915-0.2838 0.4013 ( 1234 PWs) bands (ev): -1.6535 -1.6535 3.8290 3.8290 4.6854 4.6854 5.5155 5.5155 6.1442 6.1442 6.1796 6.1796 6.9346 6.9346 8.5073 8.5073 9.0268 9.0268 9.8069 9.8069 18.2301 18.2301 22.7279 22.7279 23.2371 23.2371 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -1.6530 -1.6530 3.8289 3.8289 4.6889 4.6889 5.5156 5.5156 6.1622 6.1622 6.1805 6.1805 6.9128 6.9128 8.5052 8.5052 9.0247 9.0247 9.8032 9.8032 18.2292 18.2292 22.7342 22.7342 23.2430 23.2430 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -1.6530 -1.6530 3.8289 3.8289 4.6889 4.6889 5.5156 5.5156 6.1622 6.1622 6.1805 6.1805 6.9128 6.9128 8.5052 8.5052 9.0247 9.0247 9.8032 9.8032 18.2292 18.2292 22.7342 22.7342 23.2430 23.2430 k = 0.5000-0.2791 0.4151 ( 1234 PWs) bands (ev): -1.6524 -1.6524 3.8287 3.8287 4.6880 4.6880 5.5140 5.5140 6.1382 6.1382 6.2059 6.2059 6.9123 6.9123 8.4981 8.4981 9.0091 9.0091 9.8320 9.8320 18.2306 18.2306 22.7285 22.7285 23.2366 23.2366 k = 0.5000-0.2694 0.4219 ( 1234 PWs) bands (ev): -1.6507 -1.6507 3.8279 3.8279 4.6851 4.6851 5.5094 5.5094 6.1081 6.1081 6.2401 6.2401 6.9108 6.9108 8.4768 8.4768 8.9696 8.9696 9.9110 9.9110 18.2347 18.2347 22.7114 22.7114 23.2168 23.2168 k = 0.5000-0.2598 0.4287 ( 1234 PWs) bands (ev): -1.6477 -1.6477 3.8266 3.8266 4.6804 4.6804 5.5019 5.5019 6.0784 6.0784 6.2762 6.2762 6.9083 6.9083 8.4410 8.4410 8.9205 8.9205 10.0262 10.0262 18.2415 18.2415 22.6824 22.6824 23.1826 23.1826 k = 0.5000-0.2502 0.4355 ( 1238 PWs) bands (ev): -1.6437 -1.6437 3.8247 3.8247 4.6739 4.6739 5.4916 5.4916 6.0493 6.0493 6.3141 6.3141 6.9050 6.9050 8.3919 8.3919 8.8723 8.8723 10.1658 10.1658 18.2511 18.2511 22.6408 22.6408 23.1321 23.1321 k = 0.5000-0.2406 0.4423 ( 1240 PWs) bands (ev): -1.6385 -1.6385 3.8223 3.8223 4.6656 4.6656 5.4788 5.4788 6.0206 6.0206 6.3536 6.3536 6.9010 6.9010 8.3321 8.3321 8.8295 8.8295 10.3226 10.3226 18.2636 18.2636 22.5857 22.5857 23.0636 23.0636 k = 0.5000-0.2309 0.4491 ( 1236 PWs) bands (ev): -1.6323 -1.6323 3.8193 3.8193 4.6557 4.6557 5.4636 5.4636 5.9921 5.9921 6.3944 6.3944 6.8966 6.8966 8.2654 8.2654 8.7927 8.7927 10.4921 10.4921 18.2792 18.2792 22.5162 22.5162 22.9758 22.9758 k = 0.5000-0.2213 0.4559 ( 1236 PWs) bands (ev): -1.6251 -1.6251 3.8157 3.8157 4.6443 4.6443 5.4463 5.4463 5.9637 5.9637 6.4363 6.4363 6.8920 6.8920 8.1957 8.1957 8.7602 8.7602 10.6717 10.6717 18.2976 18.2976 22.4309 22.4309 22.8689 22.8689 k = 0.5000-0.2117 0.4627 ( 1232 PWs) bands (ev): -1.6169 -1.6169 3.8115 3.8115 4.6315 4.6315 5.4270 5.4270 5.9353 5.9353 6.4789 6.4789 6.8878 6.8878 8.1263 8.1263 8.7304 8.7304 10.8594 10.8594 18.3191 18.3191 22.3281 22.3281 22.7456 22.7456 k = 0.5000-0.2021 0.4695 ( 1230 PWs) bands (ev): -1.6079 -1.6079 3.8066 3.8066 4.6174 4.6174 5.4059 5.4059 5.9070 5.9070 6.5215 6.5215 6.8846 6.8846 8.0594 8.0594 8.7020 8.7020 11.0542 11.0542 18.3438 18.3438 22.2058 22.2058 22.6105 22.6105 k = 0.5000-0.1925 0.4763 ( 1242 PWs) bands (ev): -1.5981 -1.5981 3.8010 3.8010 4.6023 4.6023 5.3832 5.3832 5.8791 5.8791 6.5633 6.5633 6.8833 6.8833 7.9963 7.9963 8.6738 8.6738 11.2549 11.2549 18.3715 18.3715 22.0615 22.0615 22.4691 22.4691 k = 0.5000-0.1828 0.4831 ( 1230 PWs) bands (ev): -1.5875 -1.5875 3.7947 3.7947 4.5863 4.5863 5.3589 5.3589 5.8517 5.8517 6.6029 6.6029 6.8853 6.8853 7.9379 7.9379 8.6452 8.6452 11.4609 11.4609 18.4032 18.4032 21.8946 21.8946 22.3265 22.3265 k = 0.5000-0.1732 0.4899 ( 1230 PWs) bands (ev): -1.5764 -1.5764 3.7877 3.7877 4.5696 4.5696 5.3333 5.3333 5.8250 5.8250 6.6385 6.6385 6.8926 6.8926 7.8846 7.8846 8.6157 8.6157 11.6716 11.6716 18.4380 18.4380 21.7063 21.7063 22.1850 22.1850 k = 0.5000-0.1636 0.4967 ( 1230 PWs) bands (ev): -1.5649 -1.5649 3.7799 3.7799 4.5525 4.5525 5.3064 5.3064 5.7995 5.7995 6.6678 6.6678 6.9074 6.9074 7.8365 7.8365 8.5851 8.5851 11.8863 11.8863 18.4763 18.4763 21.4999 21.4999 22.0452 22.0452 k = 0.5000-0.1540 0.5035 ( 1230 PWs) bands (ev): -1.5529 -1.5529 3.7714 3.7714 4.5351 4.5351 5.2786 5.2786 5.7753 5.7753 6.6892 6.6892 6.9312 6.9312 7.7935 7.7935 8.5530 8.5530 12.1045 12.1045 18.5181 18.5181 21.2794 21.2794 21.9063 21.9063 k = 0.5000-0.1443 0.5103 ( 1230 PWs) bands (ev): -1.5407 -1.5407 3.7622 3.7622 4.5177 4.5177 5.2501 5.2501 5.7526 5.7526 6.7027 6.7027 6.9640 6.9640 7.7554 7.7554 8.5194 8.5194 12.3256 12.3256 18.5636 18.5636 21.0485 21.0485 21.7677 21.7677 k = 0.5000-0.1347 0.5171 ( 1234 PWs) bands (ev): -1.5284 -1.5284 3.7524 3.7524 4.5005 4.5005 5.2214 5.2214 5.7317 5.7317 6.7100 6.7100 7.0042 7.0042 7.7220 7.7220 8.4841 8.4841 12.5491 12.5491 18.6125 18.6125 20.8104 20.8104 21.6292 21.6292 k = 0.5000-0.1251 0.5239 ( 1230 PWs) bands (ev): -1.5161 -1.5161 3.7419 3.7419 4.4837 4.4837 5.1926 5.1926 5.7126 5.7126 6.7129 6.7129 7.0496 7.0496 7.6929 7.6929 8.4472 8.4472 12.7743 12.7743 18.6648 18.6648 20.5679 20.5679 21.4906 21.4906 k = 0.5000-0.1155 0.5307 ( 1230 PWs) bands (ev): -1.5040 -1.5040 3.7309 3.7309 4.4675 4.4675 5.1644 5.1644 5.6953 5.6953 6.7132 6.7132 7.0984 7.0984 7.6679 7.6679 8.4087 8.4087 13.0004 13.0004 18.7200 18.7200 20.3237 20.3237 21.3521 21.3521 k = 0.5000-0.1058 0.5375 ( 1224 PWs) bands (ev): -1.4921 -1.4921 3.7196 3.7196 4.4521 4.4521 5.1370 5.1370 5.6798 5.6798 6.7120 6.7120 7.1491 7.1491 7.6470 7.6470 8.3685 8.3685 13.2267 13.2267 18.7775 18.7775 20.0805 20.0805 21.2140 21.2140 k = 0.5000-0.0962 0.5443 ( 1220 PWs) bands (ev): -1.4808 -1.4808 3.7081 3.7081 4.4377 4.4377 5.1108 5.1108 5.6660 5.6660 6.7100 6.7100 7.2007 7.2007 7.6299 7.6299 8.3266 8.3266 13.4520 13.4520 18.8351 18.8351 19.8422 19.8422 21.0767 21.0767 k = 0.5000-0.0866 0.5511 ( 1228 PWs) bands (ev): -1.4699 -1.4699 3.6966 3.6966 4.4244 4.4244 5.0862 5.0862 5.6539 5.6539 6.7075 6.7075 7.2520 7.2520 7.6171 7.6171 8.2833 8.2833 13.6751 13.6751 18.8881 18.8881 19.6157 19.6157 20.9405 20.9405 k = 0.5000-0.0770 0.5579 ( 1232 PWs) bands (ev): -1.4598 -1.4598 3.6853 3.6853 4.4123 4.4123 5.0636 5.0636 5.6434 5.6434 6.7051 6.7051 7.3017 7.3017 7.6089 7.6089 8.2384 8.2384 13.8941 13.8941 18.9213 18.9213 19.4184 19.4184 20.8058 20.8058 k = 0.5000-0.0674 0.5647 ( 1232 PWs) bands (ev): -1.4506 -1.4506 3.6746 3.6746 4.4016 4.4016 5.0430 5.0430 5.6343 5.6343 6.7027 6.7027 7.3482 7.3482 7.6067 7.6067 8.1921 8.1921 14.1070 14.1070 18.8903 18.8903 19.2973 19.2973 20.6730 20.6730 k = 0.5000-0.0577 0.5715 ( 1232 PWs) bands (ev): -1.4423 -1.4423 3.6646 3.6646 4.3923 4.3923 5.0249 5.0249 5.6267 5.6267 6.7005 6.7005 7.3889 7.3889 7.6125 7.6125 8.1446 8.1446 14.3107 14.3107 18.7626 18.7626 19.2882 19.2882 20.5424 20.5424 k = 0.5000-0.0481 0.5784 ( 1228 PWs) bands (ev): -1.4350 -1.4350 3.6556 3.6556 4.3843 4.3843 5.0093 5.0093 5.6204 5.6204 6.6985 6.6985 7.4209 7.4209 7.6286 7.6286 8.0959 8.0959 14.5013 14.5013 18.5924 18.5924 19.3410 19.3410 20.4145 20.4145 k = 0.5000-0.0385 0.5852 ( 1228 PWs) bands (ev): -1.4290 -1.4290 3.6479 3.6479 4.3778 4.3778 4.9964 4.9964 5.6153 5.6153 6.6969 6.6969 7.4428 7.4428 7.6562 7.6562 8.0464 8.0464 14.6735 14.6735 18.4233 18.4233 19.4173 19.4173 20.2897 20.2897 k = 0.5000-0.0289 0.5920 ( 1228 PWs) bands (ev): -1.4242 -1.4242 3.6416 3.6416 4.3728 4.3728 4.9862 4.9862 5.6114 5.6114 6.6956 6.6956 7.4557 7.4557 7.6935 7.6935 7.9962 7.9962 14.8208 14.8208 18.2742 18.2742 19.5047 19.5047 20.1685 20.1685 k = 0.5000-0.0192 0.5988 ( 1230 PWs) bands (ev): -1.4207 -1.4207 3.6370 3.6370 4.3692 4.3692 4.9789 4.9789 5.6086 5.6086 6.6947 6.6947 7.4626 7.4626 7.7369 7.7369 7.9460 7.9460 14.9351 14.9351 18.1571 18.1571 19.5983 19.5983 20.0520 20.0520 k = 0.5000-0.0096 0.6056 ( 1232 PWs) bands (ev): -1.4186 -1.4186 3.6342 3.6342 4.3670 4.3670 4.9745 4.9745 5.6070 5.6070 6.6942 6.6942 7.4659 7.4659 7.7822 7.7822 7.8975 7.8975 15.0081 15.0081 18.0820 18.0820 19.6928 19.6928 19.9441 19.9441 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -1.4179 -1.4179 3.6332 3.6332 4.3663 4.3663 4.9730 4.9730 5.6064 5.6064 6.6940 6.6940 7.4669 7.4669 7.8125 7.8125 7.8663 7.8663 15.0333 15.0333 18.0560 18.0560 19.7544 19.7544 19.8782 19.8782 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -1.4179 -1.4179 3.6332 3.6332 4.3663 4.3663 4.9730 4.9730 5.6064 5.6064 6.6940 6.6940 7.4669 7.4669 7.8125 7.8125 7.8663 7.8663 15.0333 15.0333 18.0560 18.0560 19.7544 19.7544 19.8782 19.8782 k = 0.4940 0.0103 0.6124 ( 1232 PWs) bands (ev): -1.4182 -1.4182 3.6335 3.6335 4.3659 4.3659 4.9734 4.9734 5.6063 5.6063 6.6909 6.6909 7.4537 7.4537 7.7933 7.7933 7.9062 7.9062 15.0204 15.0204 18.0654 18.0654 19.7211 19.7211 19.9177 19.9177 k = 0.4881 0.0206 0.6124 ( 1229 PWs) bands (ev): -1.4189 -1.4189 3.6345 3.6345 4.3646 4.3646 4.9744 4.9744 5.6060 5.6060 6.6819 6.6819 7.4233 7.4233 7.7598 7.7598 7.9920 7.9920 14.9819 14.9819 18.0931 18.0931 19.6690 19.6690 19.9889 19.9889 k = 0.4821 0.0309 0.6124 ( 1228 PWs) bands (ev): -1.4202 -1.4202 3.6359 3.6359 4.3628 4.3628 4.9760 4.9760 5.6058 5.6058 6.6674 6.6674 7.3866 7.3866 7.7257 7.7257 8.0983 8.0983 14.9189 14.9189 18.1372 18.1372 19.6236 19.6236 20.0671 20.0671 k = 0.4762 0.0412 0.6124 ( 1226 PWs) bands (ev): -1.4218 -1.4218 3.6379 3.6379 4.3604 4.3604 4.9781 4.9781 5.6058 5.6058 6.6480 6.6480 7.3494 7.3494 7.6929 7.6929 8.2167 8.2167 14.8337 14.8337 18.1942 18.1942 19.5905 19.5905 20.1478 20.1478 k = 0.4702 0.0515 0.6124 ( 1226 PWs) bands (ev): -1.4237 -1.4237 3.6403 3.6403 4.3575 4.3575 4.9805 4.9805 5.6063 5.6063 6.6240 6.6240 7.3143 7.3143 7.6618 7.6618 8.3432 8.3432 14.7293 14.7293 18.2596 18.2596 19.5726 19.5726 20.2296 20.2296 k = 0.4643 0.0619 0.6124 ( 1227 PWs) bands (ev): -1.4259 -1.4259 3.6431 3.6431 4.3544 4.3544 4.9833 4.9833 5.6073 5.6073 6.5959 6.5959 7.2825 7.2825 7.6325 7.6325 8.4758 8.4758 14.6087 14.6087 18.3280 18.3280 19.5730 19.5730 20.3117 20.3117 k = 0.4583 0.0722 0.6124 ( 1227 PWs) bands (ev): -1.4282 -1.4282 3.6462 3.6462 4.3511 4.3511 4.9863 4.9863 5.6092 5.6092 6.5643 6.5643 7.2545 7.2545 7.6051 7.6051 8.6127 8.6127 14.4752 14.4752 18.3939 18.3939 19.5941 19.5941 20.3938 20.3938 k = 0.4524 0.0825 0.6124 ( 1229 PWs) bands (ev): -1.4307 -1.4307 3.6496 3.6496 4.3476 4.3476 4.9893 4.9893 5.6120 5.6120 6.5299 6.5299 7.2303 7.2303 7.5796 7.5796 8.7529 8.7529 14.3317 14.3317 18.4523 18.4523 19.6383 19.6383 20.4751 20.4751 k = 0.4464 0.0928 0.6124 ( 1229 PWs) bands (ev): -1.4332 -1.4332 3.6531 3.6531 4.3442 4.3442 4.9922 4.9922 5.6159 5.6159 6.4935 6.4935 7.2096 7.2096 7.5560 7.5560 8.8954 8.8954 14.1810 14.1810 18.4999 18.4999 19.7063 19.7063 20.5552 20.5552 k = 0.4405 0.1031 0.6124 ( 1233 PWs) bands (ev): -1.4358 -1.4358 3.6567 3.6567 4.3408 4.3408 4.9950 4.9950 5.6210 5.6210 6.4557 6.4557 7.1921 7.1921 7.5344 7.5344 9.0389 9.0389 14.0255 14.0255 18.5357 18.5357 19.7967 19.7967 20.6335 20.6335 k = 0.4345 0.1134 0.6124 ( 1230 PWs) bands (ev): -1.4383 -1.4383 3.6603 3.6603 4.3376 4.3376 4.9976 4.9976 5.6274 5.6274 6.4173 6.4173 7.1774 7.1774 7.5147 7.5147 9.1826 9.1826 13.8678 13.8678 18.5604 18.5604 19.9066 19.9066 20.7096 20.7096 k = 0.4286 0.1237 0.6124 ( 1238 PWs) bands (ev): -1.4407 -1.4407 3.6639 3.6639 4.3346 4.3346 4.9998 4.9998 5.6349 5.6349 6.3791 6.3791 7.1651 7.1651 7.4970 7.4970 9.3250 9.3250 13.7101 13.7101 18.5760 18.5760 20.0316 20.0316 20.7828 20.7828 k = 0.4226 0.1340 0.6124 ( 1236 PWs) bands (ev): -1.4430 -1.4430 3.6673 3.6673 4.3319 4.3319 5.0018 5.0018 5.6436 5.6436 6.3416 6.3416 7.1548 7.1548 7.4812 7.4812 9.4647 9.4647 13.5548 13.5548 18.5848 18.5848 20.1671 20.1671 20.8528 20.8528 k = 0.4167 0.1443 0.6124 ( 1228 PWs) bands (ev): -1.4451 -1.4451 3.6704 3.6704 4.3294 4.3294 5.0034 5.0034 5.6532 5.6532 6.3057 6.3057 7.1464 7.1464 7.4673 7.4673 9.5999 9.5999 13.4045 13.4045 18.5889 18.5889 20.3080 20.3080 20.9192 20.9192 k = 0.4107 0.1546 0.6124 ( 1232 PWs) bands (ev): -1.4471 -1.4471 3.6733 3.6733 4.3272 4.3272 5.0046 5.0046 5.6634 5.6634 6.2720 6.2720 7.1394 7.1394 7.4553 7.4553 9.7284 9.7284 13.2619 13.2619 18.5899 18.5899 20.4490 20.4490 20.9817 20.9817 k = 0.4048 0.1650 0.6124 ( 1232 PWs) bands (ev): -1.4487 -1.4487 3.6759 3.6759 4.3254 4.3254 5.0056 5.0056 5.6738 5.6738 6.2413 6.2413 7.1338 7.1338 7.4452 7.4452 9.8473 9.8473 13.1303 13.1303 18.5891 18.5891 20.5841 20.5841 21.0408 21.0408 k = 0.3988 0.1753 0.6124 ( 1234 PWs) bands (ev): -1.4502 -1.4502 3.6780 3.6780 4.3239 4.3239 5.0063 5.0063 5.6839 5.6839 6.2143 6.2143 7.1294 7.1294 7.4369 7.4369 9.9532 9.9532 13.0136 13.0136 18.5875 18.5875 20.7062 20.7062 21.0970 21.0970 k = 0.3929 0.1856 0.6124 ( 1238 PWs) bands (ev): -1.4513 -1.4513 3.6798 3.6798 4.3228 4.3228 5.0067 5.0067 5.6929 5.6929 6.1920 6.1920 7.1261 7.1261 7.4305 7.4305 10.0422 10.0422 12.9158 12.9158 18.5856 18.5856 20.8074 20.8074 21.1505 21.1505 k = 0.3869 0.1959 0.6124 ( 1236 PWs) bands (ev): -1.4521 -1.4521 3.6810 3.6810 4.3219 4.3219 5.0071 5.0071 5.7001 5.7001 6.1752 6.1752 7.1238 7.1238 7.4259 7.4259 10.1102 10.1102 12.8416 12.8416 18.5840 18.5840 20.8810 20.8810 21.1986 21.1986 k = 0.3810 0.2062 0.6124 ( 1234 PWs) bands (ev): -1.4526 -1.4526 3.6818 3.6818 4.3214 4.3214 5.0072 5.0072 5.7047 5.7047 6.1647 6.1647 7.1225 7.1225 7.4232 7.4232 10.1529 10.1529 12.7950 12.7950 18.5829 18.5829 20.9244 20.9244 21.2340 21.2340 k = 0.3750 0.2165 0.6124 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.3750 0.2165 0.6124 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.3690 0.2131 0.6027 ( 1234 PWs) bands (ev): -1.4405 -1.4405 3.6665 3.6665 4.2883 4.2883 4.9671 4.9671 5.6942 5.6942 6.1155 6.1155 7.1164 7.1164 7.4857 7.4857 10.2790 10.2790 12.9172 12.9172 18.5821 18.5821 20.8025 20.8025 21.1108 21.1108 k = 0.3631 0.2096 0.5929 ( 1238 PWs) bands (ev): -1.4291 -1.4291 3.6502 3.6502 4.2541 4.2541 4.9276 4.9276 5.6824 5.6824 6.0744 6.0744 7.1108 7.1108 7.5529 7.5529 10.3921 10.3921 13.0523 13.0523 18.5751 18.5751 20.6630 20.6630 20.9774 20.9774 k = 0.3571 0.2062 0.5832 ( 1230 PWs) bands (ev): -1.4188 -1.4188 3.6333 3.6333 4.2189 4.2189 4.8893 4.8893 5.6708 5.6708 6.0382 6.0382 7.1060 7.1060 7.6227 7.6227 10.5068 10.5068 13.1845 13.1845 18.5610 18.5610 20.5204 20.5204 20.8480 20.8480 k = 0.3512 0.2028 0.5735 ( 1230 PWs) bands (ev): -1.4097 -1.4097 3.6159 3.6159 4.1830 4.1830 4.8527 4.8527 5.6592 5.6592 6.0066 6.0066 7.1021 7.1021 7.6944 7.6944 10.6226 10.6226 13.3139 13.3139 18.5396 18.5396 20.3750 20.3750 20.7226 20.7226 k = 0.3452 0.1993 0.5638 ( 1230 PWs) bands (ev): -1.4021 -1.4021 3.5979 3.5979 4.1467 4.1467 4.8181 4.8181 5.6477 5.6477 5.9794 5.9794 7.0994 7.0994 7.7677 7.7677 10.7393 10.7393 13.4406 13.4406 18.5107 18.5107 20.2278 20.2278 20.6014 20.6014 k = 0.3393 0.1959 0.5541 ( 1230 PWs) bands (ev): -1.3961 -1.3961 3.5796 3.5796 4.1105 4.1105 4.7860 4.7860 5.6362 5.6362 5.9563 5.9563 7.0977 7.0977 7.8422 7.8422 10.8566 10.8566 13.5648 13.5648 18.4746 18.4746 20.0795 20.0795 20.4844 20.4844 k = 0.3333 0.1925 0.5443 ( 1234 PWs) bands (ev): -1.3919 -1.3919 3.5610 3.5610 4.0747 4.0747 4.7565 4.7565 5.6247 5.6247 5.9369 5.9369 7.0971 7.0971 7.9177 7.9177 10.9740 10.9740 13.6866 13.6866 18.4313 18.4313 19.9312 19.9312 20.3713 20.3713 k = 0.3274 0.1890 0.5346 ( 1232 PWs) bands (ev): -1.3898 -1.3898 3.5423 3.5423 4.0399 4.0399 4.7297 4.7297 5.6134 5.6134 5.9206 5.9206 7.0976 7.0976 7.9940 7.9940 11.0913 11.0913 13.8063 13.8063 18.3814 18.3814 19.7836 19.7836 20.2621 20.2621 k = 0.3214 0.1856 0.5249 ( 1232 PWs) bands (ev): -1.3898 -1.3898 3.5237 3.5237 4.0064 4.0064 4.7057 4.7057 5.6022 5.6022 5.9069 5.9069 7.0991 7.0991 8.0710 8.0710 11.2081 11.2081 13.9241 13.9241 18.3252 18.3252 19.6377 19.6377 20.1567 20.1567 k = 0.3155 0.1821 0.5152 ( 1224 PWs) bands (ev): -1.3922 -1.3922 3.5055 3.5055 3.9746 3.9746 4.6846 4.6846 5.5912 5.5912 5.8955 5.8955 7.1018 7.1018 8.1486 8.1486 11.3240 11.3240 14.0403 14.0403 18.2633 18.2633 19.4941 19.4941 20.0550 20.0550 k = 0.3095 0.1787 0.5055 ( 1224 PWs) bands (ev): -1.3971 -1.3971 3.4880 3.4880 3.9448 3.9448 4.6661 4.6661 5.5806 5.5806 5.8858 5.8858 7.1055 7.1055 8.2267 8.2267 11.4386 11.4386 14.1551 14.1551 18.1963 18.1963 19.3536 19.3536 19.9571 19.9571 k = 0.3036 0.1753 0.4957 ( 1224 PWs) bands (ev): -1.4046 -1.4046 3.4714 3.4714 3.9173 3.9173 4.6503 4.6503 5.5703 5.5703 5.8775 5.8775 7.1104 7.1104 8.3051 8.3051 11.5513 11.5513 14.2689 14.2689 18.1248 18.1248 19.2167 19.2167 19.8630 19.8630 k = 0.2976 0.1718 0.4860 ( 1222 PWs) bands (ev): -1.4149 -1.4149 3.4560 3.4560 3.8921 3.8921 4.6372 4.6372 5.5605 5.5605 5.8702 5.8702 7.1164 7.1164 8.3837 8.3837 11.6617 11.6617 14.3818 14.3818 18.0495 18.0495 19.0843 19.0843 19.7727 19.7727 k = 0.2917 0.1684 0.4763 ( 1226 PWs) bands (ev): -1.4280 -1.4280 3.4422 3.4422 3.8693 3.8693 4.6266 4.6266 5.5512 5.5512 5.8637 5.8637 7.1236 7.1236 8.4624 8.4624 11.7691 11.7691 14.4942 14.4942 17.9709 17.9709 18.9566 18.9566 19.6863 19.6863 k = 0.2857 0.1650 0.4666 ( 1226 PWs) bands (ev): -1.4439 -1.4439 3.4303 3.4303 3.8489 3.8489 4.6184 4.6184 5.5424 5.5424 5.8576 5.8576 7.1320 7.1320 8.5411 8.5411 11.8730 11.8730 14.6063 14.6063 17.8897 17.8897 18.8345 18.8345 19.6040 19.6040 k = 0.2798 0.1615 0.4568 ( 1226 PWs) bands (ev): -1.4627 -1.4627 3.4204 3.4204 3.8308 3.8308 4.6127 4.6127 5.5341 5.5341 5.8518 5.8518 7.1416 7.1416 8.6196 8.6196 11.9727 11.9727 14.7184 14.7184 17.8066 17.8066 18.7184 18.7184 19.5259 19.5259 k = 0.2738 0.1581 0.4471 ( 1224 PWs) bands (ev): -1.4844 -1.4844 3.4128 3.4128 3.8150 3.8150 4.6094 4.6094 5.5264 5.5264 5.8460 5.8460 7.1526 7.1526 8.6980 8.6980 12.0674 12.0674 14.8307 14.8307 17.7220 17.7220 18.6090 18.6090 19.4521 19.4521 k = 0.2679 0.1546 0.4374 ( 1224 PWs) bands (ev): -1.5088 -1.5088 3.4077 3.4077 3.8013 3.8013 4.6085 4.6085 5.5192 5.5192 5.8403 5.8403 7.1649 7.1649 8.7760 8.7760 12.1566 12.1566 14.9433 14.9433 17.6364 17.6364 18.5070 18.5070 19.3826 19.3826 k = 0.2619 0.1512 0.4277 ( 1235 PWs) bands (ev): -1.5360 -1.5360 3.4050 3.4050 3.7896 3.7896 4.6100 4.6100 5.5126 5.5126 5.8344 5.8344 7.1787 7.1787 8.8536 8.8536 12.2392 12.2392 15.0566 15.0566 17.5502 17.5502 18.4132 18.4132 19.3177 19.3177 k = 0.2560 0.1478 0.4180 ( 1235 PWs) bands (ev): -1.5658 -1.5658 3.4048 3.4048 3.7799 3.7799 4.6138 4.6138 5.5066 5.5066 5.8282 5.8282 7.1939 7.1939 8.9306 8.9306 12.3147 12.3147 15.1705 15.1705 17.4635 17.4635 18.3285 18.3285 19.2576 19.2576 k = 0.2500 0.1443 0.4082 ( 1243 PWs) bands (ev): -1.5981 -1.5981 3.4071 3.4071 3.7720 3.7720 4.6200 4.6200 5.5012 5.5012 5.8218 5.8218 7.2108 7.2108 9.0070 9.0070 12.3820 12.3820 15.2853 15.2853 17.3765 17.3765 18.2540 18.2540 19.2022 19.2022 k = 0.2440 0.1409 0.3985 ( 1235 PWs) bands (ev): -1.6328 -1.6328 3.4117 3.4117 3.7657 3.7657 4.6286 4.6286 5.4964 5.4964 5.8151 5.8151 7.2294 7.2294 9.0825 9.0825 12.4407 12.4407 15.4008 15.4008 17.2889 17.2889 18.1910 18.1910 19.1521 19.1521 k = 0.2381 0.1375 0.3888 ( 1235 PWs) bands (ev): -1.6697 -1.6697 3.4185 3.4185 3.7610 3.7610 4.6396 4.6396 5.4921 5.4921 5.8079 5.8079 7.2498 7.2498 9.1572 9.1572 12.4898 12.4898 15.5172 15.5172 17.2007 17.2007 18.1404 18.1404 19.1071 19.1071 k = 0.2321 0.1340 0.3791 ( 1235 PWs) bands (ev): -1.7085 -1.7085 3.4273 3.4273 3.7576 3.7576 4.6529 4.6529 5.4884 5.4884 5.8005 5.8005 7.2722 7.2722 9.2308 9.2308 12.5288 12.5288 15.6340 15.6340 17.1117 17.1117 18.1037 18.1037 19.0675 19.0675 k = 0.2262 0.1306 0.3694 ( 1237 PWs) bands (ev): -1.7491 -1.7491 3.4378 3.4378 3.7556 3.7556 4.6685 4.6685 5.4854 5.4854 5.7927 5.7927 7.2967 7.2967 9.3032 9.3032 12.5572 12.5572 15.7509 15.7509 17.0220 17.0220 18.0815 18.0815 19.0334 19.0334 k = 0.2202 0.1272 0.3596 ( 1239 PWs) bands (ev): -1.7913 -1.7913 3.4499 3.4499 3.7548 3.7548 4.6865 4.6865 5.4829 5.4829 5.7845 5.7845 7.3234 7.3234 9.3744 9.3744 12.5748 12.5748 15.8669 15.8669 16.9325 16.9325 18.0747 18.0747 19.0051 19.0051 k = 0.2143 0.1237 0.3499 ( 1239 PWs) bands (ev): -1.8349 -1.8349 3.4634 3.4634 3.7550 3.7550 4.7068 4.7068 5.4810 5.4810 5.7760 5.7760 7.3526 7.3526 9.4442 9.4442 12.5815 12.5815 15.9798 15.9798 16.8450 16.8450 18.0836 18.0836 18.9828 18.9828 k = 0.2083 0.1203 0.3402 ( 1241 PWs) bands (ev): -1.8797 -1.8797 3.4779 3.4779 3.7561 3.7561 4.7292 4.7292 5.4796 5.4796 5.7673 5.7673 7.3844 7.3844 9.5125 9.5125 12.5774 12.5774 16.0846 16.0846 16.7643 16.7643 18.1081 18.1081 18.9668 18.9668 k = 0.2024 0.1168 0.3305 ( 1241 PWs) bands (ev): -1.9254 -1.9254 3.4932 3.4932 3.7581 3.7581 4.7537 4.7537 5.4789 5.4789 5.7584 5.7584 7.4190 7.4190 9.5792 9.5792 12.5628 12.5628 16.1697 16.1697 16.7022 16.7022 18.1478 18.1478 18.9573 18.9573 k = 0.1964 0.1134 0.3208 ( 1241 PWs) bands (ev): -1.9719 -1.9719 3.5091 3.5091 3.7607 3.7607 4.7802 4.7802 5.4787 5.4787 5.7493 5.7493 7.4567 7.4567 9.6441 9.6441 12.5382 12.5382 16.2115 16.2115 16.6824 16.6824 18.2020 18.2020 18.9547 18.9547 k = 0.1905 0.1100 0.3110 ( 1241 PWs) bands (ev): -2.0188 -2.0188 3.5255 3.5255 3.7640 3.7640 4.8085 4.8085 5.4791 5.4791 5.7400 5.7400 7.4976 7.4976 9.7073 9.7073 12.5043 12.5043 16.1902 16.1902 16.7245 16.7245 18.2697 18.2697 18.9593 18.9593 k = 0.1845 0.1065 0.3013 ( 1251 PWs) bands (ev): -2.0661 -2.0661 3.5421 3.5421 3.7677 3.7677 4.8384 4.8384 5.4800 5.4800 5.7307 5.7307 7.5419 7.5419 9.7684 9.7684 12.4617 12.4617 16.1195 16.1195 16.8151 16.8151 18.3496 18.3496 18.9718 18.9718 k = 0.1786 0.1031 0.2916 ( 1251 PWs) bands (ev): -2.1136 -2.1136 3.5589 3.5589 3.7717 3.7717 4.8697 4.8697 5.4814 5.4814 5.7213 5.7213 7.5899 7.5899 9.8275 9.8275 12.4115 12.4115 16.0222 16.0222 16.9313 16.9313 18.4400 18.4400 18.9930 18.9930 k = 0.1726 0.0997 0.2819 ( 1247 PWs) bands (ev): -2.1610 -2.1610 3.5756 3.5756 3.7761 3.7761 4.9022 4.9022 5.4834 5.4834 5.7120 5.7120 7.6419 7.6419 9.8846 9.8846 12.3546 12.3546 15.9108 15.9108 17.0608 17.0608 18.5389 18.5389 19.0242 19.0242 k = 0.1667 0.0962 0.2722 ( 1247 PWs) bands (ev): -2.2082 -2.2082 3.5922 3.5922 3.7805 3.7805 4.9356 4.9356 5.4858 5.4858 5.7028 5.7028 7.6979 7.6979 9.9394 9.9394 12.2917 12.2917 15.7904 15.7904 17.1981 17.1981 18.6435 18.6435 19.0671 19.0671 k = 0.1607 0.0928 0.2624 ( 1247 PWs) bands (ev): -2.2550 -2.2550 3.6085 3.6085 3.7851 3.7851 4.9697 4.9697 5.4887 5.4887 5.6938 5.6938 7.7582 7.7582 9.9919 9.9919 12.2238 12.2238 15.6638 15.6638 17.3407 17.3407 18.7503 18.7503 19.1246 19.1246 k = 0.1548 0.0894 0.2527 ( 1249 PWs) bands (ev): -2.3012 -2.3012 3.6246 3.6246 3.7896 3.7896 5.0043 5.0043 5.4920 5.4920 5.6849 5.6849 7.8230 7.8230 10.0421 10.0421 12.1519 12.1519 15.5320 15.5320 17.4872 17.4872 18.8548 18.8548 19.2002 19.2002 k = 0.1488 0.0859 0.2430 ( 1245 PWs) bands (ev): -2.3468 -2.3468 3.6403 3.6403 3.7941 3.7941 5.0391 5.0391 5.4957 5.4957 5.6762 5.6762 7.8924 7.8924 10.0899 10.0899 12.0767 12.0767 15.3958 15.3958 17.6368 17.6368 18.9535 18.9535 19.2969 19.2969 k = 0.1429 0.0825 0.2333 ( 1249 PWs) bands (ev): -2.3915 -2.3915 3.6556 3.6556 3.7985 3.7985 5.0738 5.0738 5.4997 5.4997 5.6679 5.6679 7.9666 7.9666 10.1352 10.1352 11.9991 11.9991 15.2557 15.2557 17.7886 17.7886 19.0457 19.0457 19.4145 19.4145 k = 0.1369 0.0790 0.2236 ( 1245 PWs) bands (ev): -2.4353 -2.4353 3.6705 3.6705 3.8027 3.8027 5.1084 5.1084 5.5040 5.5040 5.6599 5.6599 8.0455 8.0455 10.1781 10.1781 11.9199 11.9199 15.1120 15.1120 17.9422 17.9422 19.1340 19.1340 19.5499 19.5499 k = 0.1310 0.0756 0.2138 ( 1249 PWs) bands (ev): -2.4779 -2.4779 3.6848 3.6848 3.8067 3.8067 5.1425 5.1425 5.5086 5.5086 5.6522 5.6522 8.1293 8.1293 10.2183 10.2183 11.8397 11.8397 14.9651 14.9651 18.0970 18.0970 19.2219 19.2219 19.6987 19.6987 k = 0.1250 0.0722 0.2041 ( 1249 PWs) bands (ev): -2.5194 -2.5194 3.6987 3.6987 3.8105 3.8105 5.1760 5.1760 5.5133 5.5133 5.6449 5.6449 8.2179 8.2179 10.2561 10.2561 11.7593 11.7593 14.8150 14.8150 18.2525 18.2525 19.3123 19.3123 19.8575 19.8575 k = 0.1190 0.0687 0.1944 ( 1249 PWs) bands (ev): -2.5595 -2.5595 3.7120 3.7120 3.8140 3.8140 5.2088 5.2088 5.5182 5.5182 5.6381 5.6381 8.3114 8.3114 10.2912 10.2912 11.6792 11.6792 14.6622 14.6622 18.4083 18.4083 19.4071 19.4071 20.0237 20.0237 k = 0.1131 0.0653 0.1847 ( 1261 PWs) bands (ev): -2.5983 -2.5983 3.7246 3.7246 3.8173 3.8173 5.2407 5.2407 5.5231 5.5231 5.6316 5.6316 8.4095 8.4095 10.3236 10.3236 11.6002 11.6002 14.5067 14.5067 18.5638 18.5638 19.5071 19.5071 20.1953 20.1953 k = 0.1071 0.0619 0.1750 ( 1253 PWs) bands (ev): -2.6355 -2.6355 3.7367 3.7367 3.8204 3.8204 5.2716 5.2716 5.5281 5.5281 5.6256 5.6256 8.5123 8.5123 10.3535 10.3535 11.5229 11.5229 14.3488 14.3488 18.7187 18.7187 19.6131 19.6131 20.3709 20.3709 k = 0.1012 0.0584 0.1652 ( 1249 PWs) bands (ev): -2.6712 -2.6712 3.7482 3.7482 3.8232 3.8232 5.3016 5.3016 5.5331 5.5331 5.6200 5.6200 8.6195 8.6195 10.3807 10.3807 11.4478 11.4478 14.1888 14.1888 18.8728 18.8728 19.7253 19.7253 20.5488 20.5488 k = 0.0952 0.0550 0.1555 ( 1249 PWs) bands (ev): -2.7052 -2.7052 3.7590 3.7590 3.8257 3.8257 5.3304 5.3304 5.5380 5.5380 5.6149 5.6149 8.7308 8.7308 10.4052 10.4052 11.3755 11.3755 14.0269 14.0269 19.0260 19.0260 19.8430 19.8430 20.7275 20.7275 k = 0.0893 0.0515 0.1458 ( 1245 PWs) bands (ev): -2.7375 -2.7375 3.7691 3.7691 3.8280 3.8280 5.3580 5.3580 5.5427 5.5427 5.6102 5.6102 8.8461 8.8461 10.4270 10.4270 11.3066 11.3066 13.8634 13.8634 19.1782 19.1782 19.9657 19.9657 20.9052 20.9052 k = 0.0833 0.0481 0.1361 ( 1251 PWs) bands (ev): -2.7680 -2.7680 3.7786 3.7786 3.8300 3.8300 5.3844 5.3844 5.5473 5.5473 5.6060 5.6060 8.9649 8.9649 10.4462 10.4462 11.2416 11.2416 13.6986 13.6986 19.3295 19.3295 20.0927 20.0927 21.0796 21.0796 k = 0.0774 0.0447 0.1264 ( 1251 PWs) bands (ev): -2.7966 -2.7966 3.7874 3.7874 3.8319 3.8319 5.4094 5.4094 5.5517 5.5517 5.6021 5.6021 9.0868 9.0868 10.4628 10.4628 11.1812 11.1812 13.5327 13.5327 19.4802 19.4802 20.2226 20.2226 21.2477 21.2477 k = 0.0714 0.0412 0.1166 ( 1251 PWs) bands (ev): -2.8233 -2.8233 3.7955 3.7955 3.8335 3.8335 5.4331 5.4331 5.5559 5.5559 5.5987 5.5987 9.2112 9.2112 10.4770 10.4770 11.1257 11.1257 13.3661 13.3661 19.6307 19.6307 20.3542 20.3542 21.4054 21.4054 k = 0.0655 0.0378 0.1069 ( 1247 PWs) bands (ev): -2.8480 -2.8480 3.8029 3.8029 3.8349 3.8349 5.4553 5.4553 5.5598 5.5598 5.5956 5.5956 9.3373 9.3373 10.4891 10.4891 11.0757 11.0757 13.1993 13.1993 19.7814 19.7814 20.4862 20.4862 21.5470 21.5470 k = 0.0595 0.0344 0.0972 ( 1247 PWs) bands (ev): -2.8707 -2.8707 3.8097 3.8097 3.8362 3.8362 5.4759 5.4759 5.5634 5.5634 5.5929 5.5929 9.4641 9.4641 10.4998 10.4998 11.0316 11.0316 13.0326 13.0326 19.9324 19.9324 20.6167 20.6167 21.6652 21.6653 k = 0.0536 0.0309 0.0875 ( 1243 PWs) bands (ev): -2.8914 -2.8914 3.8158 3.8158 3.8372 3.8372 5.4950 5.4950 5.5667 5.5667 5.5906 5.5906 9.5903 9.5903 10.5102 10.5102 10.9935 10.9935 12.8667 12.8667 20.0840 20.0840 20.7443 20.7443 21.7303 21.7303 k = 0.0476 0.0275 0.0778 ( 1243 PWs) bands (ev): -2.9100 -2.9100 3.8212 3.8212 3.8381 3.8381 5.5124 5.5124 5.5697 5.5697 5.5886 5.5886 9.7136 9.7136 10.5220 10.5220 10.9615 10.9615 12.7021 12.7021 20.2361 20.2361 20.8675 20.8675 21.7232 21.7232 k = 0.0417 0.0241 0.0680 ( 1243 PWs) bands (ev): -2.9265 -2.9265 3.8259 3.8259 3.8389 3.8389 5.5279 5.5279 5.5723 5.5723 5.5868 5.5868 9.8309 9.8309 10.5382 10.5382 10.9352 10.9352 12.5398 12.5398 20.3887 20.3887 20.9850 20.9850 21.7121 21.7121 k = 0.0357 0.0206 0.0583 ( 1243 PWs) bands (ev): -2.9408 -2.9408 3.8300 3.8300 3.8396 3.8396 5.5417 5.5417 5.5747 5.5747 5.5854 5.5854 9.9377 9.9377 10.5627 10.5627 10.9143 10.9143 12.3809 12.3809 20.5412 20.5412 21.0958 21.0958 21.7002 21.7002 k = 0.0298 0.0172 0.0486 ( 1243 PWs) bands (ev): -2.9530 -2.9530 3.8334 3.8334 3.8401 3.8401 5.5534 5.5534 5.5766 5.5766 5.5842 5.5842 10.0285 10.0285 10.6003 10.6003 10.8981 10.8981 12.2273 12.2273 20.6925 20.6925 21.1993 21.1993 21.6869 21.6869 k = 0.0238 0.0137 0.0389 ( 1243 PWs) bands (ev): -2.9630 -2.9630 3.8362 3.8362 3.8405 3.8405 5.5632 5.5632 5.5782 5.5782 5.5832 5.5832 10.0984 10.0984 10.6539 10.6539 10.8859 10.8859 12.0818 12.0818 20.8407 20.8407 21.2954 21.2954 21.6714 21.6714 k = 0.0179 0.0103 0.0292 ( 1243 PWs) bands (ev): -2.9708 -2.9708 3.8384 3.8384 3.8408 3.8408 5.5709 5.5709 5.5794 5.5794 5.5825 5.5825 10.1463 10.1463 10.7207 10.7207 10.8772 10.8772 11.9489 11.9489 20.9817 20.9817 21.3850 21.3850 21.6528 21.6528 k = 0.0119 0.0069 0.0194 ( 1243 PWs) bands (ev): -2.9764 -2.9764 3.8399 3.8399 3.8410 3.8410 5.5764 5.5764 5.5803 5.5803 5.5821 5.5821 10.1754 10.1754 10.7903 10.7903 10.8714 10.8714 11.8367 11.8367 21.1071 21.1071 21.4702 21.4702 21.6312 21.6312 k = 0.0060 0.0034 0.0097 ( 1243 PWs) bands (ev): -2.9797 -2.9797 3.8409 3.8409 3.8411 3.8411 5.5797 5.5797 5.5807 5.5807 5.5819 5.5819 10.1906 10.1906 10.8455 10.8455 10.8681 10.8681 11.7580 11.7580 21.2005 21.2005 21.5516 21.5516 21.6106 21.6106 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -2.9808 -2.9808 3.8412 3.8412 3.8412 3.8412 5.5808 5.5808 5.5808 5.5808 5.5819 5.5819 10.1953 10.1953 10.8670 10.8670 10.8670 10.8670 11.7290 11.7290 21.2367 21.2367 21.6012 21.6012 21.6012 21.6012 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -2.9808 -2.9808 3.8412 3.8412 3.8412 3.8412 5.5808 5.5808 5.5808 5.5808 5.5819 5.5819 10.1953 10.1953 10.8670 10.8670 10.8670 10.8670 11.7290 11.7290 21.2367 21.2367 21.6012 21.6012 21.6012 21.6012 k = 0.0098 0.0057 0.0040 ( 1243 PWs) bands (ev): -2.9797 -2.9797 3.8409 3.8409 3.8411 3.8411 5.5797 5.5797 5.5807 5.5807 5.5819 5.5819 10.1905 10.1905 10.8447 10.8447 10.8686 10.8686 11.7585 11.7585 21.1994 21.1994 21.5600 21.5600 21.6004 21.6004 k = 0.0196 0.0113 0.0080 ( 1243 PWs) bands (ev): -2.9763 -2.9763 3.8400 3.8400 3.8409 3.8409 5.5765 5.5765 5.5802 5.5802 5.5819 5.5819 10.1747 10.1747 10.7880 10.7880 10.8735 10.8735 11.8380 11.8380 21.1010 21.1010 21.4975 21.4975 21.5980 21.5980 k = 0.0294 0.0170 0.0120 ( 1243 PWs) bands (ev): -2.9706 -2.9706 3.8386 3.8386 3.8406 3.8406 5.5710 5.5710 5.5795 5.5795 5.5820 5.5820 10.1432 10.1432 10.7184 10.7184 10.8815 10.8815 11.9506 11.9506 20.9669 20.9669 21.4353 21.4353 21.5937 21.5937 k = 0.0392 0.0226 0.0160 ( 1243 PWs) bands (ev): -2.9627 -2.9627 3.8365 3.8365 3.8401 3.8401 5.5635 5.5635 5.5786 5.5786 5.5822 5.5822 10.0899 10.0899 10.6556 10.6556 10.8928 10.8928 12.0829 12.0829 20.8153 20.8153 21.3699 21.3699 21.5868 21.5868 k = 0.0490 0.0283 0.0200 ( 1243 PWs) bands (ev): -2.9525 -2.9525 3.8339 3.8339 3.8394 3.8394 5.5539 5.5539 5.5774 5.5774 5.5823 5.5823 10.0106 10.0106 10.6114 10.6114 10.9071 10.9071 12.2268 12.2268 20.6554 20.6554 21.2987 21.2987 21.5767 21.5767 k = 0.0588 0.0340 0.0240 ( 1243 PWs) bands (ev): -2.9401 -2.9401 3.8307 3.8307 3.8386 3.8386 5.5423 5.5423 5.5761 5.5761 5.5825 5.5825 9.9073 9.9073 10.5888 10.5888 10.9246 10.9246 12.3776 12.3776 20.4914 20.4914 21.2210 21.2210 21.5620 21.5620 k = 0.0686 0.0396 0.0280 ( 1243 PWs) bands (ev): -2.9255 -2.9255 3.8269 3.8269 3.8375 3.8375 5.5287 5.5287 5.5746 5.5746 5.5826 5.5826 9.7859 9.7859 10.5843 10.5843 10.9450 10.9450 12.5324 12.5324 20.3257 20.3257 21.1365 21.1365 21.5416 21.5416 k = 0.0784 0.0453 0.0320 ( 1243 PWs) bands (ev): -2.9087 -2.9087 3.8226 3.8226 3.8363 3.8363 5.5133 5.5133 5.5730 5.5730 5.5827 5.5827 9.6529 9.6529 10.5933 10.5933 10.9684 10.9684 12.6893 12.6893 20.1598 20.1598 21.0452 21.0452 21.5136 21.5136 k = 0.0882 0.0509 0.0360 ( 1243 PWs) bands (ev): -2.8897 -2.8897 3.8176 3.8176 3.8347 3.8347 5.4961 5.4961 5.5714 5.5714 5.5827 5.5827 9.5128 9.5128 10.6121 10.6121 10.9946 10.9946 12.8473 12.8473 19.9944 19.9944 20.9472 20.9472 21.4764 21.4764 k = 0.0980 0.0566 0.0400 ( 1249 PWs) bands (ev): -2.8685 -2.8685 3.8120 3.8120 3.8329 3.8329 5.4772 5.4772 5.5698 5.5698 5.5826 5.5826 9.3688 9.3688 10.6383 10.6383 11.0236 11.0236 13.0052 13.0052 19.8303 19.8303 20.8428 20.8428 21.4280 21.4280 k = 0.1078 0.0623 0.0440 ( 1248 PWs) bands (ev): -2.8452 -2.8452 3.8059 3.8059 3.8308 3.8308 5.4567 5.4567 5.5683 5.5683 5.5824 5.5824 9.2229 9.2229 10.6704 10.6704 11.0552 11.0552 13.1623 13.1623 19.6684 19.6684 20.7323 20.7323 21.3671 21.3671 k = 0.1176 0.0679 0.0480 ( 1248 PWs) bands (ev): -2.8199 -2.8199 3.7992 3.7992 3.8283 3.8283 5.4346 5.4346 5.5668 5.5668 5.5820 5.5820 9.0765 9.0765 10.7073 10.7073 11.0894 11.0894 13.3179 13.3179 19.5090 19.5090 20.6163 20.6163 21.2930 21.2930 k = 0.1275 0.0736 0.0520 ( 1254 PWs) bands (ev): -2.7925 -2.7925 3.7919 3.7919 3.8254 3.8254 5.4111 5.4111 5.5656 5.5656 5.5813 5.5813 8.9306 8.9306 10.7484 10.7484 11.1260 11.1260 13.4713 13.4713 19.3526 19.3526 20.4951 20.4951 21.2058 21.2058 k = 0.1373 0.0792 0.0560 ( 1251 PWs) bands (ev): -2.7630 -2.7630 3.7840 3.7840 3.8221 3.8221 5.3861 5.3861 5.5646 5.5646 5.5803 5.5803 8.7861 8.7861 10.7931 10.7931 11.1648 11.1648 13.6220 13.6220 19.2000 19.2000 20.3696 20.3696 21.1064 21.1064 k = 0.1471 0.0849 0.0600 ( 1248 PWs) bands (ev): -2.7316 -2.7316 3.7756 3.7756 3.8182 3.8182 5.3598 5.3598 5.5638 5.5638 5.5790 5.5790 8.6437 8.6437 10.8409 10.8409 11.2059 11.2059 13.7693 13.7693 19.0515 19.0515 20.2403 20.2403 20.9964 20.9964 k = 0.1569 0.0906 0.0640 ( 1254 PWs) bands (ev): -2.6983 -2.6983 3.7667 3.7667 3.8139 3.8139 5.3321 5.3321 5.5634 5.5634 5.5772 5.5772 8.5037 8.5037 10.8916 10.8916 11.2489 11.2489 13.9125 13.9125 18.9077 18.9077 20.1079 20.1079 20.8774 20.8774 k = 0.1667 0.0962 0.0680 ( 1254 PWs) bands (ev): -2.6631 -2.6631 3.7572 3.7572 3.8089 3.8089 5.3031 5.3031 5.5633 5.5633 5.5750 5.5750 8.3668 8.3668 10.9448 10.9448 11.2939 11.2939 14.0508 14.0508 18.7692 18.7692 19.9732 19.9732 20.7516 20.7516 k = 0.1765 0.1019 0.0720 ( 1254 PWs) bands (ev): -2.6261 -2.6261 3.7473 3.7473 3.8034 3.8034 5.2728 5.2728 5.5637 5.5637 5.5723 5.5723 8.2334 8.2334 11.0003 11.0003 11.3406 11.3406 14.1835 14.1835 18.6368 18.6368 19.8368 19.8368 20.6205 20.6205 k = 0.1863 0.1075 0.0760 ( 1242 PWs) bands (ev): -2.5874 -2.5874 3.7370 3.7370 3.7971 3.7971 5.2411 5.2411 5.5644 5.5644 5.5689 5.5689 8.1041 8.1041 11.0578 11.0578 11.3889 11.3889 14.3098 14.3098 18.5110 18.5110 19.6995 19.6995 20.4858 20.4858 k = 0.1961 0.1132 0.0800 ( 1242 PWs) bands (ev): -2.5470 -2.5470 3.7262 3.7262 3.7901 3.7901 5.2080 5.2080 5.5649 5.5649 5.5656 5.5656 7.9791 7.9791 11.1171 11.1171 11.4386 11.4386 14.4287 14.4287 18.3925 18.3925 19.5618 19.5618 20.3484 20.3484 k = 0.2059 0.1189 0.0841 ( 1242 PWs) bands (ev): -2.5050 -2.5050 3.7150 3.7150 3.7822 3.7822 5.1735 5.1735 5.5602 5.5602 5.5672 5.5672 7.8590 7.8590 11.1779 11.1779 11.4897 11.4897 14.5393 14.5393 18.2820 18.2820 19.4245 19.4245 20.2095 20.2095 k = 0.2157 0.1245 0.0881 ( 1239 PWs) bands (ev): -2.4615 -2.4615 3.7036 3.7036 3.7735 3.7735 5.1374 5.1374 5.5548 5.5548 5.5693 5.5693 7.7442 7.7442 11.2402 11.2402 11.5420 11.5420 14.6406 14.6406 18.1803 18.1803 19.2880 19.2880 20.0699 20.0699 k = 0.2255 0.1302 0.0921 ( 1245 PWs) bands (ev): -2.4166 -2.4166 3.6918 3.6918 3.7638 3.7638 5.0997 5.0997 5.5487 5.5487 5.5718 5.5718 7.6350 7.6350 11.3036 11.3036 11.5953 11.5953 14.7315 14.7315 18.0879 18.0879 19.1532 19.1532 19.9304 19.9304 k = 0.2353 0.1358 0.0961 ( 1245 PWs) bands (ev): -2.3703 -2.3703 3.6798 3.6798 3.7531 3.7531 5.0603 5.0603 5.5418 5.5418 5.5748 5.5748 7.5318 7.5318 11.3680 11.3680 11.6494 11.6494 14.8112 14.8112 18.0054 18.0054 19.0207 19.0207 19.7916 19.7916 k = 0.2451 0.1415 0.1001 ( 1239 PWs) bands (ev): -2.3229 -2.3229 3.6676 3.6676 3.7413 3.7413 5.0192 5.0192 5.5342 5.5342 5.5782 5.5782 7.4349 7.4349 11.4331 11.4331 11.7042 11.7042 14.8789 14.8789 17.9328 17.9328 18.8913 18.8913 19.6540 19.6540 k = 0.2549 0.1472 0.1041 ( 1245 PWs) bands (ev): -2.2743 -2.2743 3.6552 3.6552 3.7284 3.7284 4.9763 4.9763 5.5259 5.5259 5.5820 5.5820 7.3446 7.3446 11.4989 11.4989 11.7596 11.7596 14.9338 14.9338 17.8701 17.8701 18.7660 18.7660 19.5178 19.5178 k = 0.2647 0.1528 0.1081 ( 1251 PWs) bands (ev): -2.2248 -2.2248 3.6428 3.6428 3.7142 3.7142 4.9317 4.9317 5.5170 5.5170 5.5861 5.5861 7.2611 7.2611 11.5651 11.5651 11.8154 11.8154 14.9758 14.9758 17.8165 17.8165 18.6459 18.6459 19.3837 19.3837 k = 0.2745 0.1585 0.1121 ( 1251 PWs) bands (ev): -2.1745 -2.1745 3.6303 3.6303 3.6986 3.6986 4.8855 4.8855 5.5077 5.5077 5.5906 5.5906 7.1843 7.1843 11.6316 11.6316 11.8714 11.8714 15.0047 15.0047 17.7704 17.7704 18.5327 18.5327 19.2519 19.2519 k = 0.2843 0.1641 0.1161 ( 1251 PWs) bands (ev): -2.1235 -2.1235 3.6179 3.6179 3.6816 3.6816 4.8378 4.8378 5.4980 5.4980 5.5955 5.5955 7.1144 7.1144 11.6981 11.6981 11.9274 11.9274 15.0212 15.0212 17.7294 17.7294 18.4285 18.4285 19.1228 19.1228 k = 0.2941 0.1698 0.1201 ( 1245 PWs) bands (ev): -2.0720 -2.0720 3.6056 3.6056 3.6631 3.6631 4.7890 4.7890 5.4881 5.4881 5.6005 5.6005 7.0512 7.0512 11.7644 11.7644 11.9833 11.9833 15.0260 15.0260 17.6899 17.6899 18.3363 18.3363 18.9966 18.9966 k = 0.3039 0.1755 0.1241 ( 1248 PWs) bands (ev): -2.0201 -2.0201 3.5934 3.5934 3.6429 3.6429 4.7393 4.7393 5.4782 5.4782 5.6059 5.6059 6.9945 6.9945 11.8304 11.8304 12.0389 12.0389 15.0201 15.0201 17.6475 17.6475 18.2594 18.2594 18.8737 18.8737 k = 0.3137 0.1811 0.1281 ( 1236 PWs) bands (ev): -1.9681 -1.9681 3.5814 3.5814 3.6211 3.6211 4.6892 4.6892 5.4682 5.4682 5.6113 5.6113 6.9440 6.9440 11.8960 11.8960 12.0940 12.0940 15.0050 15.0050 17.5982 17.5982 18.2007 18.2007 18.7542 18.7542 k = 0.3235 0.1868 0.1321 ( 1236 PWs) bands (ev): -1.9162 -1.9162 3.5696 3.5696 3.5976 3.5976 4.6392 4.6392 5.4585 5.4585 5.6170 5.6170 6.8993 6.8993 11.9607 11.9607 12.1484 12.1484 14.9822 14.9822 17.5394 17.5394 18.1615 18.1615 18.6384 18.6384 k = 0.3333 0.1925 0.1361 ( 1236 PWs) bands (ev): -1.8646 -1.8646 3.5582 3.5582 3.5722 3.5722 4.5899 4.5899 5.4491 5.4491 5.6226 5.6226 6.8601 6.8601 12.0245 12.0245 12.2018 12.2018 14.9531 14.9531 17.4711 17.4711 18.1405 18.1405 18.5266 18.5266 k = 0.3431 0.1981 0.1401 ( 1236 PWs) bands (ev): -1.8135 -1.8135 3.5451 3.5451 3.5471 3.5471 4.5417 4.5417 5.4401 5.4401 5.6283 5.6283 6.8258 6.8258 12.0871 12.0871 12.2542 12.2542 14.9192 14.9192 17.3957 17.3957 18.1342 18.1342 18.4191 18.4191 k = 0.3529 0.2038 0.1441 ( 1236 PWs) bands (ev): -1.7632 -1.7632 3.5163 3.5163 3.5364 3.5364 4.4952 4.4952 5.4316 5.4316 5.6340 5.6340 6.7962 6.7962 12.1482 12.1482 12.3052 12.3052 14.8819 14.8819 17.3159 17.3159 18.1389 18.1389 18.3161 18.3161 k = 0.3627 0.2094 0.1481 ( 1242 PWs) bands (ev): -1.7140 -1.7140 3.4860 3.4860 3.5262 3.5262 4.4509 4.4509 5.4237 5.4237 5.6396 5.6396 6.7706 6.7706 12.2077 12.2077 12.3546 12.3546 14.8423 14.8423 17.2344 17.2344 18.1510 18.1510 18.2178 18.2178 k = 0.3725 0.2151 0.1521 ( 1239 PWs) bands (ev): -1.6661 -1.6661 3.4545 3.4545 3.5165 3.5165 4.4093 4.4093 5.4163 5.4163 5.6451 5.6451 6.7486 6.7486 12.2652 12.2652 12.4022 12.4022 14.8016 14.8016 17.1533 17.1533 18.1247 18.1247 18.1679 18.1679 k = 0.3824 0.2208 0.1561 ( 1239 PWs) bands (ev): -1.6198 -1.6198 3.4220 3.4220 3.5073 3.5073 4.3706 4.3706 5.4096 5.4096 5.6504 5.6504 6.7300 6.7300 12.3204 12.3204 12.4477 12.4477 14.7608 14.7608 17.0741 17.0741 18.0368 18.0368 18.1874 18.1874 k = 0.3922 0.2264 0.1601 ( 1239 PWs) bands (ev): -1.5756 -1.5756 3.3890 3.3890 3.4987 3.4987 4.3351 4.3351 5.4035 5.4035 5.6554 5.6554 6.7141 6.7141 12.3731 12.3731 12.4910 12.4910 14.7206 14.7206 16.9981 16.9981 17.9546 17.9546 18.2082 18.2082 k = 0.4020 0.2321 0.1641 ( 1251 PWs) bands (ev): -1.5336 -1.5336 3.3560 3.3560 3.4907 3.4907 4.3029 4.3029 5.3980 5.3980 5.6602 5.6602 6.7008 6.7008 12.4229 12.4229 12.5316 12.5316 14.6817 14.6817 16.9260 16.9260 17.8782 17.8782 18.2291 18.2291 k = 0.4118 0.2377 0.1681 ( 1239 PWs) bands (ev): -1.4943 -1.4943 3.3236 3.3236 3.4834 3.4834 4.2742 4.2742 5.3931 5.3931 5.6647 5.6647 6.6896 6.6896 12.4695 12.4695 12.5694 12.5694 14.6449 14.6449 16.8588 16.8588 17.8081 17.8081 18.2494 18.2494 k = 0.4216 0.2434 0.1721 ( 1233 PWs) bands (ev): -1.4580 -1.4580 3.2924 3.2924 3.4768 3.4768 4.2488 4.2488 5.3888 5.3888 5.6688 5.6688 6.6803 6.6803 12.5125 12.5125 12.6041 12.6041 14.6106 14.6106 16.7970 16.7970 17.7444 17.7444 18.2685 18.2685 k = 0.4314 0.2491 0.1761 ( 1233 PWs) bands (ev): -1.4249 -1.4249 3.2630 3.2630 3.4708 3.4708 4.2267 4.2267 5.3851 5.3851 5.6725 5.6725 6.6727 6.6727 12.5516 12.5516 12.6355 12.6355 14.5792 14.5792 16.7412 16.7412 17.6874 17.6874 18.2859 18.2859 k = 0.4412 0.2547 0.1801 ( 1233 PWs) bands (ev): -1.3955 -1.3955 3.2360 3.2360 3.4657 3.4657 4.2079 4.2079 5.3820 5.3820 5.6758 5.6758 6.6665 6.6665 12.5864 12.5864 12.6633 12.6633 14.5512 14.5512 16.6918 16.6918 17.6375 17.6375 18.3014 18.3014 k = 0.4510 0.2604 0.1841 ( 1227 PWs) bands (ev): -1.3701 -1.3701 3.2121 3.2121 3.4612 3.4612 4.1922 4.1922 5.3794 5.3794 5.6786 5.6786 6.6616 6.6616 12.6167 12.6167 12.6872 12.6872 14.5270 14.5270 16.6492 16.6492 17.5947 17.5947 18.3148 18.3148 k = 0.4608 0.2660 0.1881 ( 1230 PWs) bands (ev): -1.3488 -1.3488 3.1917 3.1917 3.4576 3.4576 4.1796 4.1796 5.3772 5.3772 5.6810 5.6810 6.6577 6.6577 12.6419 12.6419 12.7071 12.7071 14.5068 14.5068 16.6139 16.6139 17.5594 17.5594 18.3259 18.3259 k = 0.4706 0.2717 0.1921 ( 1227 PWs) bands (ev): -1.3320 -1.3320 3.1754 3.1754 3.4547 3.4547 4.1698 4.1698 5.3756 5.3756 5.6828 5.6828 6.6549 6.6549 12.6618 12.6618 12.7228 12.7228 14.4908 14.4908 16.5860 16.5860 17.5318 17.5318 18.3347 18.3347 k = 0.4804 0.2774 0.1961 ( 1224 PWs) bands (ev): -1.3199 -1.3199 3.1635 3.1635 3.4527 3.4527 4.1629 4.1629 5.3745 5.3745 5.6842 5.6842 6.6529 6.6529 12.6763 12.6763 12.7341 12.7341 14.4792 14.4792 16.5660 16.5660 17.5119 17.5119 18.3409 18.3409 k = 0.4902 0.2830 0.2001 ( 1224 PWs) bands (ev): -1.3125 -1.3125 3.1562 3.1562 3.4515 3.4515 4.1588 4.1588 5.3738 5.3738 5.6850 5.6850 6.6517 6.6517 12.6850 12.6850 12.7409 12.7409 14.4722 14.4722 16.5538 16.5538 17.4999 17.4999 18.3447 18.3447 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -1.3101 -1.3101 3.1537 3.1537 3.4511 3.4511 4.1575 4.1575 5.3736 5.3736 5.6852 5.6852 6.6513 6.6513 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3460 18.3460 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -1.3101 -1.3101 3.1537 3.1537 3.4511 3.4511 4.1575 4.1575 5.3736 5.3736 5.6852 5.6852 6.6513 6.6513 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3460 18.3460 k = 0.5035 0.2787 0.2098 ( 1224 PWs) bands (ev): -1.3102 -1.3102 3.1549 3.1549 3.4517 3.4517 4.1585 4.1585 5.3736 5.3736 5.6854 5.6854 6.6513 6.6513 12.6773 12.6773 12.7316 12.7316 14.4843 14.4843 16.5466 16.5466 17.4790 17.4790 18.3763 18.3763 k = 0.5069 0.2686 0.2155 ( 1224 PWs) bands (ev): -1.3107 -1.3107 3.1586 3.1586 3.4536 3.4536 4.1617 4.1617 5.3737 5.3737 5.6859 5.6859 6.6511 6.6511 12.6389 12.6389 12.7053 12.7053 14.5258 14.5258 16.5359 16.5359 17.4380 17.4380 18.4590 18.4590 k = 0.5104 0.2586 0.2211 ( 1220 PWs) bands (ev): -1.3115 -1.3115 3.1646 3.1646 3.4568 3.4568 4.1670 4.1670 5.3739 5.3739 5.6868 5.6868 6.6508 6.6508 12.5665 12.5665 12.6751 12.6751 14.5893 14.5893 16.5149 16.5149 17.3923 17.3923 18.5770 18.5770 k = 0.5139 0.2486 0.2268 ( 1221 PWs) bands (ev): -1.3126 -1.3126 3.1730 3.1730 3.4613 3.4613 4.1745 4.1745 5.3741 5.3741 5.6880 5.6880 6.6504 6.6504 12.4669 12.4669 12.6401 12.6401 14.6684 14.6684 16.4809 16.4809 17.3587 17.3587 18.7165 18.7165 k = 0.5174 0.2386 0.2325 ( 1222 PWs) bands (ev): -1.3140 -1.3140 3.1836 3.1836 3.4672 3.4672 4.1841 4.1841 5.3745 5.3745 5.6896 5.6896 6.6499 6.6499 12.3476 12.3476 12.5984 12.5984 14.7565 14.7565 16.4336 16.4336 17.3473 17.3473 18.8680 18.8680 k = 0.5208 0.2285 0.2381 ( 1224 PWs) bands (ev): -1.3158 -1.3158 3.1964 3.1964 3.4743 3.4743 4.1957 4.1957 5.3749 5.3749 5.6917 5.6917 6.6494 6.6494 12.2138 12.2138 12.5497 12.5497 14.8465 14.8465 16.3770 16.3770 17.3611 17.3611 19.0257 19.0257 k = 0.5243 0.2185 0.2438 ( 1224 PWs) bands (ev): -1.3178 -1.3178 3.2112 3.2112 3.4828 3.4828 4.2095 4.2095 5.3755 5.3755 5.6942 5.6942 6.6488 6.6488 12.0690 12.0690 12.4944 12.4944 14.9314 14.9314 16.3192 16.3192 17.3985 17.3985 19.1852 19.1852 k = 0.5278 0.2085 0.2495 ( 1222 PWs) bands (ev): -1.3201 -1.3201 3.2279 3.2279 3.4927 3.4927 4.2254 4.2254 5.3763 5.3763 5.6973 5.6973 6.6482 6.6482 11.9157 11.9157 12.4333 12.4333 15.0028 15.0028 16.2707 16.2707 17.4560 17.4560 19.3432 19.3432 k = 0.5312 0.1985 0.2552 ( 1224 PWs) bands (ev): -1.3226 -1.3226 3.2463 3.2463 3.5041 3.5041 4.2433 4.2433 5.3772 5.3772 5.7009 5.7009 6.6477 6.6477 11.7558 11.7558 12.3668 12.3668 15.0521 15.0521 16.2427 16.2427 17.5301 17.5301 19.4967 19.4967 k = 0.5347 0.1884 0.2608 ( 1229 PWs) bands (ev): -1.3254 -1.3254 3.2661 3.2661 3.5171 3.5171 4.2632 4.2632 5.3785 5.3785 5.7051 5.7051 6.6473 6.6473 11.5907 11.5907 12.2956 12.2956 15.0715 15.0715 16.2446 16.2446 17.6178 17.6178 19.6433 19.6433 k = 0.5382 0.1784 0.2665 ( 1227 PWs) bands (ev): -1.3284 -1.3284 3.2872 3.2872 3.5318 3.5318 4.2851 4.2851 5.3800 5.3800 5.7100 5.7100 6.6470 6.6470 11.4215 11.4215 12.2204 12.2204 15.0581 15.0581 16.2805 16.2805 17.7167 17.7167 19.7804 19.7804 k = 0.5417 0.1684 0.2722 ( 1219 PWs) bands (ev): -1.3316 -1.3316 3.3091 3.3091 3.5483 3.5483 4.3090 4.3090 5.3820 5.3820 5.7156 5.7156 6.6469 6.6469 11.2491 11.2491 12.1419 12.1419 15.0150 15.0150 16.3482 16.3482 17.8251 17.8251 19.9062 19.9062 k = 0.5451 0.1584 0.2778 ( 1219 PWs) bands (ev): -1.3351 -1.3351 3.3316 3.3316 3.5668 3.5668 4.3346 4.3346 5.3844 5.3844 5.7220 5.7220 6.6471 6.6471 11.0741 11.0741 12.0605 12.0605 14.9491 14.9491 16.4410 16.4410 17.9415 17.9415 20.0186 20.0186 k = 0.5486 0.1483 0.2835 ( 1221 PWs) bands (ev): -1.3387 -1.3387 3.3543 3.3543 3.5875 3.5875 4.3620 4.3620 5.3874 5.3874 5.7292 5.7292 6.6477 6.6477 10.8972 10.8972 11.9768 11.9768 14.8674 14.8674 16.5520 16.5520 18.0647 18.0647 20.1166 20.1166 k = 0.5521 0.1383 0.2892 ( 1223 PWs) bands (ev): -1.3425 -1.3425 3.3768 3.3768 3.6105 3.6105 4.3909 4.3909 5.3911 5.3911 5.7372 5.7372 6.6488 6.6488 10.7188 10.7188 11.8912 11.8912 14.7756 14.7756 16.6756 16.6756 18.1938 18.1938 20.1995 20.1995 k = 0.5556 0.1283 0.2948 ( 1225 PWs) bands (ev): -1.3465 -1.3465 3.3989 3.3989 3.6360 3.6360 4.4213 4.4213 5.3956 5.3956 5.7463 5.7463 6.6505 6.6505 10.5395 10.5395 11.8042 11.8042 14.6777 14.6777 16.8075 16.8075 18.3280 18.3280 20.2673 20.2673 k = 0.5590 0.1183 0.3005 ( 1223 PWs) bands (ev): -1.3506 -1.3506 3.4203 3.4203 3.6639 3.6639 4.4530 4.4530 5.4010 5.4010 5.7563 5.7563 6.6529 6.6529 10.3596 10.3596 11.7162 11.7162 14.5762 14.5762 16.9447 16.9447 18.4665 18.4665 20.3209 20.3209 k = 0.5625 0.1083 0.3062 ( 1223 PWs) bands (ev): -1.3548 -1.3548 3.4407 3.4407 3.6942 3.6942 4.4858 4.4858 5.4076 5.4076 5.7673 5.7673 6.6562 6.6562 10.1796 10.1796 11.6275 11.6275 14.4730 14.4730 17.0850 17.0850 18.6087 18.6087 20.3617 20.3617 k = 0.5660 0.0982 0.3119 ( 1229 PWs) bands (ev): -1.3591 -1.3591 3.4602 3.4602 3.7268 3.7268 4.5194 4.5194 5.4155 5.4155 5.7794 5.7794 6.6605 6.6605 9.9998 9.9998 11.5383 11.5383 14.3691 14.3691 17.2266 17.2266 18.7537 18.7537 20.3916 20.3916 k = 0.5694 0.0882 0.3175 ( 1231 PWs) bands (ev): -1.3636 -1.3636 3.4787 3.4787 3.7615 3.7615 4.5535 4.5535 5.4248 5.4248 5.7926 5.7926 6.6661 6.6661 9.8206 9.8206 11.4491 11.4491 14.2655 14.2655 17.3678 17.3678 18.9012 18.9012 20.4130 20.4130 k = 0.5729 0.0782 0.3232 ( 1233 PWs) bands (ev): -1.3682 -1.3682 3.4962 3.4962 3.7980 3.7980 4.5879 4.5879 5.4357 5.4357 5.8070 5.8070 6.6732 6.6732 9.6423 9.6423 11.3600 11.3600 14.1625 14.1625 17.5074 17.5074 19.0505 19.0505 20.4283 20.4283 k = 0.5764 0.0682 0.3289 ( 1233 PWs) bands (ev): -1.3729 -1.3729 3.5129 3.5129 3.8359 3.8359 4.6222 4.6222 5.4484 5.4484 5.8225 5.8225 6.6821 6.6821 9.4652 9.4652 11.2712 11.2712 14.0605 14.0605 17.6440 17.6440 19.2008 19.2008 20.4402 20.4402 k = 0.5799 0.0581 0.3345 ( 1237 PWs) bands (ev): -1.3776 -1.3776 3.5287 3.5287 3.8749 3.8749 4.6562 4.6562 5.4629 5.4629 5.8393 5.8393 6.6930 6.6930 9.2897 9.2897 11.1831 11.1831 13.9597 13.9597 17.7759 17.7759 19.3514 19.3514 20.4514 20.4514 k = 0.5833 0.0481 0.3402 ( 1239 PWs) bands (ev): -1.3825 -1.3825 3.5438 3.5438 3.9148 3.9148 4.6895 4.6895 5.4793 5.4793 5.8573 5.8573 6.7064 6.7064 9.1161 9.1161 11.0957 11.0957 13.8602 13.8602 17.9019 17.9019 19.5016 19.5016 20.4645 20.4645 k = 0.5868 0.0381 0.3459 ( 1235 PWs) bands (ev): -1.3875 -1.3875 3.5582 3.5582 3.9550 3.9550 4.7218 4.7218 5.4976 5.4976 5.8766 5.8766 6.7225 6.7225 8.9449 8.9449 11.0093 11.0093 13.7622 13.7622 18.0203 18.0203 19.6504 19.6504 20.4822 20.4822 k = 0.5903 0.0281 0.3515 ( 1238 PWs) bands (ev): -1.3925 -1.3925 3.5720 3.5720 3.9953 3.9953 4.7529 4.7529 5.5176 5.5176 5.8971 5.8971 6.7419 6.7419 8.7762 8.7762 10.9241 10.9241 13.6656 13.6656 18.1295 18.1295 19.7969 19.7969 20.5070 20.5070 k = 0.5938 0.0180 0.3572 ( 1236 PWs) bands (ev): -1.3977 -1.3977 3.5851 3.5851 4.0354 4.0354 4.7828 4.7828 5.5390 5.5390 5.9189 5.9189 6.7649 6.7649 8.6106 8.6106 10.8402 10.8402 13.5705 13.5705 18.2280 18.2280 19.9397 19.9397 20.5412 20.5412 k = 0.5972 0.0080 0.3629 ( 1232 PWs) bands (ev): -1.4031 -1.4031 3.5978 3.5978 4.0747 4.0747 4.8113 4.8113 5.5614 5.5614 5.9420 5.9420 6.7920 6.7920 8.4484 8.4484 10.7577 10.7577 13.4768 13.4768 18.3147 18.3147 20.0778 20.0778 20.5868 20.5868 k = 0.6007-0.0020 0.3686 ( 1230 PWs) bands (ev): -1.4085 -1.4085 3.6099 3.6099 4.1131 4.1131 4.8385 4.8385 5.5843 5.5843 5.9663 5.9663 6.8235 6.8235 8.2902 8.2902 10.6769 10.6769 13.3846 13.3846 18.3886 18.3886 20.2096 20.2096 20.6449 20.6449 k = 0.6042-0.0120 0.3742 ( 1230 PWs) bands (ev): -1.4141 -1.4141 3.6215 3.6215 4.1500 4.1500 4.8645 4.8645 5.6072 5.6072 5.9918 5.9918 6.8600 6.8600 8.1366 8.1366 10.5978 10.5978 13.2938 13.2938 18.4494 18.4494 20.3342 20.3342 20.7156 20.7156 k = 0.6076-0.0221 0.3799 ( 1228 PWs) bands (ev): -1.4200 -1.4200 3.6327 3.6327 4.1852 4.1852 4.8894 4.8894 5.6293 5.6293 6.0185 6.0185 6.9014 6.9014 7.9883 7.9883 10.5205 10.5205 13.2045 13.2045 18.4974 18.4974 20.4515 20.4515 20.7974 20.7974 k = 0.6111-0.0321 0.3856 ( 1230 PWs) bands (ev): -1.4260 -1.4260 3.6434 3.6434 4.2182 4.2182 4.9136 4.9136 5.6500 5.6500 6.0461 6.0461 6.9477 6.9477 7.8464 7.8464 10.4454 10.4454 13.1166 13.1166 18.5333 18.5333 20.5618 20.5618 20.8871 20.8871 k = 0.6146-0.0421 0.3912 ( 1234 PWs) bands (ev): -1.4322 -1.4322 3.6537 3.6537 4.2487 4.2487 4.9372 4.9372 5.6686 5.6686 6.0746 6.0746 6.9981 6.9981 7.7127 7.7127 10.3723 10.3723 13.0300 13.0300 18.5583 18.5583 20.6659 20.6659 20.9806 20.9806 k = 0.6181-0.0521 0.3969 ( 1234 PWs) bands (ev): -1.4388 -1.4388 3.6635 3.6635 4.2762 4.2762 4.9606 4.9606 5.6845 5.6845 6.1036 6.1036 7.0503 7.0503 7.5904 7.5904 10.3016 10.3016 12.9449 12.9449 18.5738 18.5738 20.7640 20.7640 21.0738 21.0738 k = 0.6215-0.0621 0.4026 ( 1234 PWs) bands (ev): -1.4456 -1.4456 3.6730 3.6730 4.3005 4.3005 4.9839 4.9839 5.6972 5.6972 6.1326 6.1326 7.0976 7.0976 7.4872 7.4872 10.2333 10.2333 12.8612 12.8612 18.5814 18.5814 20.8554 20.8554 21.1635 21.1635 k = 0.6250-0.0722 0.4082 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.6250-0.0722 0.4082 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.6190-0.0687 0.4180 ( 1234 PWs) bands (ev): -1.4526 -1.4526 3.6818 3.6818 4.3214 4.3214 5.0072 5.0072 5.7047 5.7047 6.1647 6.1647 7.1225 7.1225 7.4232 7.4232 10.1529 10.1529 12.7950 12.7950 18.5829 18.5829 20.9244 20.9244 21.2340 21.2340 k = 0.6131-0.0653 0.4277 ( 1236 PWs) bands (ev): -1.4521 -1.4521 3.6810 3.6810 4.3219 4.3219 5.0071 5.0071 5.7001 5.7001 6.1752 6.1752 7.1238 7.1238 7.4259 7.4259 10.1102 10.1102 12.8416 12.8416 18.5840 18.5840 20.8810 20.8810 21.1986 21.1986 k = 0.6071-0.0619 0.4374 ( 1238 PWs) bands (ev): -1.4513 -1.4513 3.6798 3.6798 4.3228 4.3228 5.0067 5.0067 5.6929 5.6929 6.1920 6.1920 7.1261 7.1261 7.4305 7.4305 10.0422 10.0422 12.9158 12.9158 18.5856 18.5856 20.8074 20.8074 21.1505 21.1505 k = 0.6012-0.0584 0.4471 ( 1234 PWs) bands (ev): -1.4502 -1.4502 3.6780 3.6780 4.3239 4.3239 5.0063 5.0063 5.6839 5.6839 6.2143 6.2143 7.1294 7.1294 7.4369 7.4369 9.9532 9.9532 13.0136 13.0136 18.5875 18.5875 20.7062 20.7062 21.0970 21.0970 k = 0.5952-0.0550 0.4568 ( 1232 PWs) bands (ev): -1.4487 -1.4487 3.6759 3.6759 4.3254 4.3254 5.0056 5.0056 5.6738 5.6738 6.2413 6.2413 7.1338 7.1338 7.4452 7.4452 9.8473 9.8473 13.1303 13.1303 18.5891 18.5891 20.5841 20.5841 21.0408 21.0408 k = 0.5893-0.0515 0.4666 ( 1232 PWs) bands (ev): -1.4471 -1.4471 3.6733 3.6733 4.3272 4.3272 5.0046 5.0046 5.6634 5.6634 6.2720 6.2720 7.1394 7.1394 7.4553 7.4553 9.7284 9.7284 13.2619 13.2619 18.5899 18.5899 20.4490 20.4490 20.9817 20.9817 k = 0.5833-0.0481 0.4763 ( 1228 PWs) bands (ev): -1.4451 -1.4451 3.6704 3.6704 4.3294 4.3294 5.0034 5.0034 5.6532 5.6532 6.3057 6.3057 7.1464 7.1464 7.4673 7.4673 9.5999 9.5999 13.4045 13.4045 18.5889 18.5889 20.3080 20.3080 20.9192 20.9192 k = 0.5774-0.0447 0.4860 ( 1236 PWs) bands (ev): -1.4430 -1.4430 3.6673 3.6673 4.3319 4.3319 5.0018 5.0018 5.6436 5.6436 6.3416 6.3416 7.1548 7.1548 7.4812 7.4812 9.4647 9.4647 13.5548 13.5548 18.5848 18.5848 20.1671 20.1671 20.8528 20.8528 k = 0.5714-0.0412 0.4957 ( 1238 PWs) bands (ev): -1.4407 -1.4407 3.6639 3.6639 4.3346 4.3346 4.9998 4.9998 5.6349 5.6349 6.3791 6.3791 7.1651 7.1651 7.4970 7.4970 9.3250 9.3250 13.7101 13.7101 18.5760 18.5760 20.0316 20.0316 20.7828 20.7828 k = 0.5655-0.0378 0.5055 ( 1230 PWs) bands (ev): -1.4383 -1.4383 3.6603 3.6603 4.3376 4.3376 4.9976 4.9976 5.6274 5.6274 6.4173 6.4173 7.1774 7.1774 7.5147 7.5147 9.1826 9.1826 13.8678 13.8678 18.5604 18.5604 19.9066 19.9066 20.7096 20.7096 k = 0.5595-0.0344 0.5152 ( 1233 PWs) bands (ev): -1.4358 -1.4358 3.6567 3.6567 4.3408 4.3408 4.9950 4.9950 5.6210 5.6210 6.4557 6.4557 7.1921 7.1921 7.5344 7.5344 9.0389 9.0389 14.0255 14.0255 18.5357 18.5357 19.7967 19.7967 20.6335 20.6335 k = 0.5536-0.0309 0.5249 ( 1229 PWs) bands (ev): -1.4332 -1.4332 3.6531 3.6531 4.3442 4.3442 4.9922 4.9922 5.6159 5.6159 6.4935 6.4935 7.2096 7.2096 7.5560 7.5560 8.8954 8.8954 14.1810 14.1810 18.4999 18.4999 19.7063 19.7063 20.5552 20.5552 k = 0.5476-0.0275 0.5346 ( 1229 PWs) bands (ev): -1.4307 -1.4307 3.6496 3.6496 4.3476 4.3476 4.9893 4.9893 5.6120 5.6120 6.5299 6.5299 7.2303 7.2303 7.5796 7.5796 8.7529 8.7529 14.3317 14.3317 18.4523 18.4523 19.6383 19.6383 20.4751 20.4751 k = 0.5417-0.0241 0.5443 ( 1227 PWs) bands (ev): -1.4282 -1.4282 3.6462 3.6462 4.3511 4.3511 4.9863 4.9863 5.6092 5.6092 6.5643 6.5643 7.2545 7.2545 7.6051 7.6051 8.6127 8.6127 14.4752 14.4752 18.3939 18.3939 19.5941 19.5941 20.3938 20.3938 k = 0.5357-0.0206 0.5541 ( 1227 PWs) bands (ev): -1.4259 -1.4259 3.6431 3.6431 4.3544 4.3544 4.9833 4.9833 5.6073 5.6073 6.5959 6.5959 7.2825 7.2825 7.6325 7.6325 8.4758 8.4758 14.6087 14.6087 18.3280 18.3280 19.5730 19.5730 20.3117 20.3117 k = 0.5298-0.0172 0.5638 ( 1226 PWs) bands (ev): -1.4237 -1.4237 3.6403 3.6403 4.3575 4.3575 4.9805 4.9805 5.6063 5.6063 6.6240 6.6240 7.3143 7.3143 7.6618 7.6618 8.3432 8.3432 14.7293 14.7293 18.2596 18.2596 19.5726 19.5726 20.2296 20.2296 k = 0.5238-0.0137 0.5735 ( 1226 PWs) bands (ev): -1.4218 -1.4218 3.6379 3.6379 4.3604 4.3604 4.9781 4.9781 5.6058 5.6058 6.6480 6.6480 7.3494 7.3494 7.6929 7.6929 8.2167 8.2167 14.8337 14.8337 18.1942 18.1942 19.5905 19.5905 20.1478 20.1478 k = 0.5179-0.0103 0.5832 ( 1228 PWs) bands (ev): -1.4202 -1.4202 3.6359 3.6359 4.3628 4.3628 4.9760 4.9760 5.6058 5.6058 6.6674 6.6674 7.3866 7.3866 7.7257 7.7257 8.0983 8.0983 14.9189 14.9189 18.1372 18.1372 19.6236 19.6236 20.0671 20.0671 k = 0.5119-0.0069 0.5929 ( 1229 PWs) bands (ev): -1.4189 -1.4189 3.6345 3.6345 4.3646 4.3646 4.9744 4.9744 5.6060 5.6060 6.6819 6.6819 7.4233 7.4233 7.7598 7.7598 7.9920 7.9920 14.9819 14.9819 18.0931 18.0931 19.6690 19.6690 19.9889 19.9889 k = 0.5060-0.0034 0.6027 ( 1232 PWs) bands (ev): -1.4182 -1.4182 3.6335 3.6335 4.3659 4.3659 4.9734 4.9734 5.6063 5.6063 6.6909 6.6909 7.4537 7.4537 7.7933 7.7933 7.9062 7.9062 15.0204 15.0204 18.0654 18.0654 19.7211 19.7211 19.9177 19.9177 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -1.4179 -1.4179 3.6332 3.6332 4.3663 4.3663 4.9730 4.9730 5.6064 5.6064 6.6940 6.6940 7.4669 7.4669 7.8125 7.8125 7.8663 7.8663 15.0333 15.0333 18.0560 18.0560 19.7544 19.7544 19.8782 19.8782 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -1.4179 -1.4179 3.6332 3.6332 4.3663 4.3663 4.9730 4.9730 5.6064 5.6064 6.6940 6.6940 7.4669 7.4669 7.8125 7.8125 7.8663 7.8663 15.0333 15.0333 18.0560 18.0560 19.7544 19.7544 19.8782 19.8782 k = 0.5000 0.0069 0.6027 ( 1232 PWs) bands (ev): -1.4177 -1.4177 3.6329 3.6329 4.3647 4.3647 4.9722 4.9722 5.6056 5.6056 6.6874 6.6874 7.4397 7.4397 7.8233 7.8233 7.8980 7.8980 15.0336 15.0336 18.0480 18.0480 19.7570 19.7570 19.8834 19.8834 k = 0.5000 0.0137 0.5929 ( 1230 PWs) bands (ev): -1.4173 -1.4173 3.6318 3.6318 4.3598 4.3598 4.9698 4.9698 5.6029 5.6029 6.6682 6.6682 7.3765 7.3765 7.8517 7.8517 7.9781 7.9781 15.0345 15.0345 18.0245 18.0245 19.7643 19.7643 19.8990 19.8990 k = 0.5000 0.0206 0.5832 ( 1226 PWs) bands (ev): -1.4166 -1.4166 3.6301 3.6301 4.3516 4.3516 4.9658 4.9658 5.5986 5.5986 6.6378 6.6378 7.3008 7.3008 7.8957 7.8957 8.0838 8.0838 15.0360 15.0360 17.9866 17.9866 19.7754 19.7754 19.9243 19.9243 k = 0.5000 0.0275 0.5735 ( 1226 PWs) bands (ev): -1.4156 -1.4156 3.6277 3.6277 4.3403 4.3403 4.9601 4.9601 5.5926 5.5926 6.5981 6.5981 7.2239 7.2239 7.9535 7.9535 8.2031 8.2031 15.0382 15.0382 17.9360 17.9360 19.7895 19.7895 19.9579 19.9579 k = 0.5000 0.0344 0.5638 ( 1228 PWs) bands (ev): -1.4143 -1.4143 3.6246 3.6246 4.3257 4.3257 4.9527 4.9527 5.5852 5.5852 6.5512 6.5512 7.1506 7.1506 8.0234 8.0234 8.3311 8.3311 15.0410 15.0410 17.8747 17.8747 19.8060 19.8060 19.9975 19.9975 k = 0.5000 0.0412 0.5541 ( 1230 PWs) bands (ev): -1.4128 -1.4128 3.6207 3.6207 4.3081 4.3081 4.9434 4.9434 5.5765 5.5765 6.4989 6.4989 7.0829 7.0829 8.1035 8.1035 8.4654 8.4654 15.0446 15.0446 17.8047 17.8047 19.8245 19.8245 20.0405 20.0405 k = 0.5000 0.0481 0.5443 ( 1230 PWs) bands (ev): -1.4110 -1.4110 3.6162 3.6162 4.2874 4.2874 4.9323 4.9323 5.5667 5.5667 6.4430 6.4430 7.0216 7.0216 8.1922 8.1922 8.6047 8.6047 15.0489 15.0489 17.7276 17.7276 19.8450 19.8450 20.0840 20.0840 k = 0.5000 0.0550 0.5346 ( 1234 PWs) bands (ev): -1.4089 -1.4089 3.6111 3.6111 4.2638 4.2638 4.9193 4.9193 5.5559 5.5559 6.3852 6.3852 6.9670 6.9670 8.2884 8.2884 8.7481 8.7481 15.0540 15.0540 17.6451 17.6451 19.8669 19.8669 20.1249 20.1249 k = 0.5000 0.0619 0.5249 ( 1228 PWs) bands (ev): -1.4066 -1.4066 3.6052 3.6052 4.2375 4.2375 4.9043 4.9043 5.5445 5.5445 6.3266 6.3266 6.9188 6.9188 8.3911 8.3911 8.8951 8.8951 15.0601 15.0601 17.5585 17.5585 19.8898 19.8898 20.1609 20.1609 k = 0.5000 0.0687 0.5152 ( 1230 PWs) bands (ev): -1.4041 -1.4041 3.5987 3.5987 4.2086 4.2086 4.8872 4.8872 5.5326 5.5326 6.2687 6.2687 6.8765 6.8765 8.4994 8.4994 9.0451 9.0451 15.0671 15.0671 17.4688 17.4688 19.9128 19.9128 20.1895 20.1895 k = 0.5000 0.0756 0.5055 ( 1230 PWs) bands (ev): -1.4013 -1.4013 3.5915 3.5915 4.1773 4.1773 4.8680 4.8680 5.5204 5.5204 6.2122 6.2122 6.8398 6.8398 8.6128 8.6128 9.1977 9.1977 15.0752 15.0752 17.3769 17.3769 19.9342 19.9342 20.2091 20.2091 k = 0.5000 0.0825 0.4957 ( 1232 PWs) bands (ev): -1.3983 -1.3983 3.5837 3.5837 4.1438 4.1438 4.8466 4.8466 5.5081 5.5081 6.1582 6.1582 6.8079 6.8079 8.7308 8.7308 9.3525 9.3525 15.0845 15.0845 17.2835 17.2835 19.9515 19.9515 20.2194 20.2194 k = 0.5000 0.0894 0.4860 ( 1232 PWs) bands (ev): -1.3952 -1.3952 3.5752 3.5752 4.1085 4.1085 4.8232 4.8232 5.4959 5.4959 6.1072 6.1072 6.7805 6.7805 8.8529 8.8529 9.5092 9.5092 15.0950 15.0950 17.1893 17.1893 19.9601 19.9601 20.2226 20.2226 k = 0.5000 0.0962 0.4763 ( 1236 PWs) bands (ev): -1.3919 -1.3919 3.5660 3.5660 4.0716 4.0716 4.7977 4.7977 5.4840 5.4840 6.0596 6.0596 6.7569 6.7569 8.9789 8.9789 9.6674 9.6674 15.1070 15.1070 17.0947 17.0947 19.9532 19.9532 20.2234 20.2234 k = 0.5000 0.1031 0.4666 ( 1232 PWs) bands (ev): -1.3884 -1.3884 3.5561 3.5561 4.0335 4.0335 4.7704 4.7704 5.4725 5.4725 6.0157 6.0157 6.7368 6.7368 9.1085 9.1085 9.8268 9.8268 15.1205 15.1205 17.0001 17.0001 19.9233 19.9233 20.2280 20.2280 k = 0.5000 0.1100 0.4568 ( 1234 PWs) bands (ev): -1.3848 -1.3848 3.5455 3.5455 3.9944 3.9944 4.7413 4.7413 5.4616 5.4616 5.9755 5.9755 6.7196 6.7196 9.2413 9.2413 9.9869 9.9869 15.1357 15.1357 16.9060 16.9060 19.8669 19.8669 20.2395 20.2395 k = 0.5000 0.1168 0.4471 ( 1230 PWs) bands (ev): -1.3810 -1.3810 3.5343 3.5343 3.9548 3.9548 4.7107 4.7107 5.4513 5.4513 5.9392 5.9392 6.7051 6.7051 9.3773 9.3773 10.1474 10.1474 15.1527 15.1527 16.8125 16.8125 19.7856 19.7856 20.2567 20.2567 k = 0.5000 0.1237 0.4374 ( 1228 PWs) bands (ev): -1.3772 -1.3772 3.5222 3.5222 3.9151 3.9151 4.6788 4.6788 5.4416 5.4416 5.9065 5.9065 6.6929 6.6929 9.5161 9.5161 10.3078 10.3078 15.1718 15.1718 16.7199 16.7199 19.6830 19.6830 20.2763 20.2763 k = 0.5000 0.1306 0.4277 ( 1230 PWs) bands (ev): -1.3732 -1.3732 3.5093 3.5093 3.8755 3.8755 4.6460 4.6460 5.4328 5.4328 5.8774 5.8774 6.6827 6.6827 9.6575 9.6575 10.4678 10.4678 15.1928 15.1928 16.6285 16.6285 19.5632 19.5632 20.2954 20.2954 k = 0.5000 0.1375 0.4180 ( 1230 PWs) bands (ev): -1.3693 -1.3693 3.4956 3.4956 3.8365 3.8365 4.6126 4.6126 5.4247 5.4247 5.8515 5.8515 6.6743 6.6743 9.8015 9.8015 10.6267 10.6267 15.2161 15.2161 16.5385 16.5385 19.4298 19.4298 20.3115 20.3115 k = 0.5000 0.1443 0.4082 ( 1218 PWs) bands (ev): -1.3652 -1.3652 3.4809 3.4809 3.7984 3.7984 4.5788 4.5788 5.4174 5.4174 5.8285 5.8285 6.6674 6.6674 9.9478 9.9478 10.7842 10.7842 15.2415 15.2415 16.4503 16.4503 19.2858 19.2858 20.3224 20.3224 k = 0.5000 0.1512 0.3985 ( 1230 PWs) bands (ev): -1.3612 -1.3612 3.4653 3.4653 3.7617 3.7617 4.5451 4.5451 5.4108 5.4108 5.8083 5.8083 6.6619 6.6619 10.0962 10.0962 10.9396 10.9396 15.2690 15.2690 16.3642 16.3642 19.1340 19.1340 20.3258 20.3258 k = 0.5000 0.1581 0.3888 ( 1230 PWs) bands (ev): -1.3572 -1.3572 3.4485 3.4485 3.7267 3.7267 4.5116 4.5116 5.4050 5.4050 5.7906 5.7906 6.6574 6.6574 10.2466 10.2466 11.0923 11.0923 15.2982 15.2982 16.2807 16.2807 18.9770 18.9770 20.3197 20.3197 k = 0.5000 0.1650 0.3791 ( 1230 PWs) bands (ev): -1.3532 -1.3532 3.4306 3.4306 3.6937 3.6937 4.4787 4.4787 5.3999 5.3999 5.7750 5.7750 6.6540 6.6540 10.3988 10.3988 11.2418 11.2418 15.3284 15.3284 16.2009 16.2009 18.8170 18.8170 20.3021 20.3021 k = 0.5000 0.1718 0.3694 ( 1230 PWs) bands (ev): -1.3493 -1.3493 3.4117 3.4117 3.6630 3.6630 4.4467 4.4467 5.3954 5.3954 5.7614 5.7614 6.6514 6.6514 10.5525 10.5525 11.3873 11.3873 15.3582 15.3582 16.1263 16.1263 18.6561 18.6561 20.2711 20.2711 k = 0.5000 0.1787 0.3596 ( 1228 PWs) bands (ev): -1.3454 -1.3454 3.3917 3.3917 3.6348 3.6348 4.4157 4.4157 5.3916 5.3916 5.7496 5.7496 6.6495 6.6495 10.7074 10.7074 11.5281 11.5281 15.3848 15.3848 16.0596 16.0596 18.4962 18.4962 20.2253 20.2253 k = 0.5000 0.1856 0.3499 ( 1228 PWs) bands (ev): -1.3416 -1.3416 3.3708 3.3708 3.6092 3.6092 4.3860 4.3860 5.3883 5.3883 5.7392 5.7392 6.6481 6.6481 10.8634 10.8634 11.6636 11.6636 15.4038 15.4038 16.0054 16.0054 18.3391 18.3391 20.1635 20.1635 k = 0.5000 0.1925 0.3402 ( 1228 PWs) bands (ev): -1.3380 -1.3380 3.3492 3.3492 3.5860 3.5860 4.3576 4.3576 5.3855 5.3855 5.7302 5.7302 6.6473 6.6473 11.0201 11.0201 11.7931 11.7931 15.4085 15.4085 15.9700 15.9700 18.1866 18.1866 20.0854 20.0854 k = 0.5000 0.1993 0.3305 ( 1228 PWs) bands (ev): -1.3345 -1.3345 3.3274 3.3274 3.5653 3.5653 4.3309 4.3309 5.3831 5.3831 5.7224 5.7224 6.6469 6.6469 11.1772 11.1772 11.9159 11.9159 15.3924 15.3924 15.9599 15.9599 18.0406 18.0406 19.9912 19.9912 k = 0.5000 0.2062 0.3208 ( 1228 PWs) bands (ev): -1.3312 -1.3312 3.3056 3.3056 3.5469 3.5469 4.3058 4.3058 5.3811 5.3811 5.7157 5.7157 6.6468 6.6468 11.3341 11.3341 12.0312 12.0312 15.3531 15.3531 15.9768 15.9768 17.9027 17.9027 19.8818 19.8818 k = 0.5000 0.2131 0.3110 ( 1228 PWs) bands (ev): -1.3280 -1.3280 3.2843 3.2843 3.5305 3.5305 4.2825 4.2825 5.3795 5.3795 5.7099 5.7099 6.6469 6.6469 11.4904 11.4904 12.1387 12.1387 15.2935 15.2935 16.0173 16.0173 17.7748 17.7748 19.7588 19.7588 k = 0.5000 0.2199 0.3013 ( 1226 PWs) bands (ev): -1.3251 -1.3251 3.2638 3.2638 3.5160 3.5160 4.2611 4.2611 5.3781 5.3781 5.7049 5.7049 6.6473 6.6473 11.6453 11.6453 12.2376 12.2376 15.2189 15.2189 16.0751 16.0751 17.6590 17.6590 19.6241 19.6241 k = 0.5000 0.2268 0.2916 ( 1224 PWs) bands (ev): -1.3223 -1.3223 3.2444 3.2444 3.5031 3.5031 4.2416 4.2416 5.3770 5.3770 5.7007 5.7007 6.6477 6.6477 11.7981 11.7981 12.3278 12.3278 15.1340 15.1340 16.1442 16.1442 17.5575 17.5575 19.4798 19.4798 k = 0.5000 0.2337 0.2819 ( 1226 PWs) bands (ev): -1.3198 -1.3198 3.2264 3.2264 3.4919 3.4919 4.2240 4.2240 5.3762 5.3762 5.6971 5.6971 6.6483 6.6483 11.9475 11.9475 12.4087 12.4087 15.0423 15.0423 16.2197 16.2197 17.4727 17.4727 19.3285 19.3285 k = 0.5000 0.2406 0.2722 ( 1224 PWs) bands (ev): -1.3176 -1.3176 3.2100 3.2100 3.4822 3.4822 4.2085 4.2085 5.3754 5.3754 5.6941 5.6941 6.6488 6.6488 12.0920 12.0920 12.4804 12.4804 14.9467 14.9467 16.2963 16.2963 17.4078 17.4078 19.1727 19.1727 k = 0.5000 0.2474 0.2624 ( 1224 PWs) bands (ev): -1.3156 -1.3156 3.1955 3.1955 3.4738 3.4738 4.1950 4.1950 5.3749 5.3749 5.6916 5.6916 6.6494 6.6494 12.2298 12.2298 12.5426 12.5426 14.8498 14.8498 16.3689 16.3689 17.3658 17.3658 19.0153 19.0153 k = 0.5000 0.2543 0.2527 ( 1220 PWs) bands (ev): -1.3140 -1.3140 3.1830 3.1830 3.4668 3.4668 4.1835 4.1835 5.3744 5.3744 5.6896 5.6896 6.6499 6.6499 12.3581 12.3581 12.5955 12.5955 14.7549 14.7549 16.4320 16.4320 17.3499 17.3499 18.8598 18.8598 k = 0.5000 0.2612 0.2430 ( 1224 PWs) bands (ev): -1.3126 -1.3126 3.1726 3.1726 3.4611 3.4611 4.1741 4.1741 5.3741 5.3741 5.6880 5.6880 6.6504 6.6504 12.4732 12.4732 12.6395 12.6395 14.6658 14.6658 16.4814 16.4814 17.3605 17.3605 18.7103 18.7103 k = 0.5000 0.2681 0.2333 ( 1220 PWs) bands (ev): -1.3115 -1.3115 3.1644 3.1644 3.4567 3.4567 4.1669 4.1669 5.3739 5.3739 5.6867 5.6867 6.6508 6.6508 12.5697 12.5697 12.6755 12.6755 14.5872 14.5872 16.5155 16.5155 17.3937 17.3937 18.5730 18.5730 k = 0.5000 0.2749 0.2236 ( 1224 PWs) bands (ev): -1.3107 -1.3107 3.1585 3.1585 3.4536 3.4536 4.1616 4.1616 5.3737 5.3737 5.6859 5.6859 6.6511 6.6511 12.6401 12.6401 12.7058 12.7058 14.5247 14.5247 16.5362 16.5362 17.4390 17.4390 18.4568 18.4568 k = 0.5000 0.2818 0.2138 ( 1224 PWs) bands (ev): -1.3102 -1.3102 3.1549 3.1549 3.4517 3.4517 4.1585 4.1585 5.3736 5.3736 5.6854 5.6854 6.6513 6.6513 12.6776 12.6776 12.7318 12.7318 14.4840 14.4840 16.5467 16.5467 17.4794 17.4794 18.3757 18.3757 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -1.3101 -1.3101 3.1537 3.1537 3.4511 3.4511 4.1575 4.1575 5.3736 5.3736 5.6852 5.6852 6.6513 6.6513 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3460 18.3460 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -1.3101 -1.3101 3.1537 3.1537 3.4511 3.4511 4.1575 4.1575 5.3736 5.3736 5.6852 5.6852 6.6513 6.6513 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3460 18.3460 k = 0.4965 0.2867 0.2155 ( 1224 PWs) bands (ev): -1.3102 -1.3102 3.1549 3.1549 3.4517 3.4517 4.1585 4.1585 5.3736 5.3736 5.6854 5.6854 6.6513 6.6513 12.6773 12.6773 12.7316 12.7316 14.4843 14.4843 16.5466 16.5466 17.4790 17.4790 18.3763 18.3764 k = 0.4931 0.2847 0.2268 ( 1224 PWs) bands (ev): -1.3107 -1.3107 3.1586 3.1586 3.4536 3.4536 4.1617 4.1617 5.3737 5.3737 5.6859 5.6859 6.6511 6.6511 12.6389 12.6389 12.7053 12.7053 14.5258 14.5258 16.5359 16.5359 17.4380 17.4380 18.4590 18.4590 k = 0.4896 0.2827 0.2381 ( 1220 PWs) bands (ev): -1.3115 -1.3115 3.1646 3.1646 3.4568 3.4568 4.1670 4.1670 5.3739 5.3739 5.6868 5.6868 6.6508 6.6508 12.5665 12.5665 12.6751 12.6751 14.5893 14.5893 16.5149 16.5149 17.3923 17.3923 18.5770 18.5770 k = 0.4861 0.2807 0.2495 ( 1221 PWs) bands (ev): -1.3126 -1.3126 3.1730 3.1730 3.4613 3.4613 4.1745 4.1745 5.3741 5.3741 5.6880 5.6880 6.6504 6.6504 12.4669 12.4669 12.6401 12.6401 14.6684 14.6684 16.4809 16.4809 17.3587 17.3587 18.7165 18.7165 k = 0.4826 0.2787 0.2608 ( 1222 PWs) bands (ev): -1.3140 -1.3140 3.1836 3.1836 3.4672 3.4672 4.1841 4.1841 5.3745 5.3745 5.6896 5.6896 6.6499 6.6499 12.3476 12.3476 12.5984 12.5984 14.7565 14.7565 16.4336 16.4336 17.3473 17.3473 18.8680 18.8680 k = 0.4792 0.2766 0.2722 ( 1224 PWs) bands (ev): -1.3158 -1.3158 3.1964 3.1964 3.4743 3.4743 4.1957 4.1957 5.3749 5.3749 5.6917 5.6917 6.6494 6.6494 12.2138 12.2138 12.5497 12.5497 14.8465 14.8465 16.3770 16.3770 17.3611 17.3611 19.0257 19.0257 k = 0.4757 0.2746 0.2835 ( 1224 PWs) bands (ev): -1.3178 -1.3178 3.2112 3.2112 3.4828 3.4828 4.2095 4.2095 5.3755 5.3755 5.6942 5.6942 6.6488 6.6488 12.0690 12.0690 12.4944 12.4944 14.9314 14.9314 16.3192 16.3192 17.3985 17.3985 19.1852 19.1852 k = 0.4722 0.2726 0.2948 ( 1222 PWs) bands (ev): -1.3201 -1.3201 3.2279 3.2279 3.4927 3.4927 4.2254 4.2254 5.3763 5.3763 5.6973 5.6973 6.6482 6.6482 11.9157 11.9157 12.4333 12.4333 15.0028 15.0028 16.2707 16.2707 17.4560 17.4560 19.3432 19.3432 k = 0.4688 0.2706 0.3062 ( 1224 PWs) bands (ev): -1.3226 -1.3226 3.2463 3.2463 3.5041 3.5041 4.2433 4.2433 5.3772 5.3772 5.7009 5.7009 6.6477 6.6477 11.7558 11.7558 12.3668 12.3668 15.0521 15.0521 16.2427 16.2427 17.5301 17.5301 19.4967 19.4967 k = 0.4653 0.2686 0.3175 ( 1229 PWs) bands (ev): -1.3254 -1.3254 3.2661 3.2661 3.5171 3.5171 4.2632 4.2632 5.3785 5.3785 5.7051 5.7051 6.6473 6.6473 11.5907 11.5907 12.2956 12.2956 15.0715 15.0715 16.2446 16.2446 17.6178 17.6178 19.6433 19.6433 k = 0.4618 0.2666 0.3289 ( 1227 PWs) bands (ev): -1.3284 -1.3284 3.2872 3.2872 3.5318 3.5318 4.2851 4.2851 5.3800 5.3800 5.7100 5.7100 6.6470 6.6470 11.4215 11.4215 12.2204 12.2204 15.0581 15.0581 16.2805 16.2805 17.7167 17.7167 19.7804 19.7804 k = 0.4583 0.2646 0.3402 ( 1219 PWs) bands (ev): -1.3316 -1.3316 3.3091 3.3091 3.5483 3.5483 4.3090 4.3090 5.3820 5.3820 5.7156 5.7156 6.6469 6.6469 11.2491 11.2491 12.1419 12.1419 15.0150 15.0150 16.3482 16.3482 17.8251 17.8251 19.9062 19.9062 k = 0.4549 0.2626 0.3515 ( 1219 PWs) bands (ev): -1.3351 -1.3351 3.3316 3.3316 3.5668 3.5668 4.3346 4.3346 5.3844 5.3844 5.7220 5.7220 6.6471 6.6471 11.0741 11.0741 12.0605 12.0605 14.9491 14.9491 16.4410 16.4410 17.9415 17.9415 20.0186 20.0186 k = 0.4514 0.2606 0.3629 ( 1221 PWs) bands (ev): -1.3387 -1.3387 3.3543 3.3543 3.5875 3.5875 4.3620 4.3620 5.3874 5.3874 5.7292 5.7292 6.6477 6.6477 10.8972 10.8972 11.9768 11.9768 14.8674 14.8674 16.5520 16.5520 18.0647 18.0647 20.1166 20.1166 k = 0.4479 0.2586 0.3742 ( 1223 PWs) bands (ev): -1.3425 -1.3425 3.3768 3.3768 3.6105 3.6105 4.3909 4.3909 5.3911 5.3911 5.7372 5.7372 6.6488 6.6488 10.7188 10.7188 11.8912 11.8912 14.7756 14.7756 16.6756 16.6756 18.1938 18.1938 20.1995 20.1995 k = 0.4444 0.2566 0.3856 ( 1225 PWs) bands (ev): -1.3465 -1.3465 3.3989 3.3989 3.6360 3.6360 4.4213 4.4213 5.3956 5.3956 5.7463 5.7463 6.6505 6.6505 10.5395 10.5395 11.8042 11.8042 14.6777 14.6777 16.8075 16.8075 18.3280 18.3280 20.2673 20.2673 k = 0.4410 0.2546 0.3969 ( 1223 PWs) bands (ev): -1.3506 -1.3506 3.4203 3.4203 3.6639 3.6639 4.4530 4.4530 5.4010 5.4010 5.7563 5.7563 6.6529 6.6529 10.3596 10.3596 11.7162 11.7162 14.5762 14.5762 16.9447 16.9447 18.4665 18.4665 20.3209 20.3209 k = 0.4375 0.2526 0.4082 ( 1223 PWs) bands (ev): -1.3548 -1.3548 3.4407 3.4407 3.6942 3.6942 4.4858 4.4858 5.4076 5.4076 5.7673 5.7673 6.6562 6.6562 10.1796 10.1796 11.6275 11.6275 14.4730 14.4730 17.0850 17.0850 18.6087 18.6087 20.3617 20.3617 k = 0.4340 0.2506 0.4196 ( 1229 PWs) bands (ev): -1.3591 -1.3591 3.4602 3.4602 3.7268 3.7268 4.5194 4.5194 5.4155 5.4155 5.7794 5.7794 6.6605 6.6605 9.9998 9.9998 11.5383 11.5383 14.3691 14.3691 17.2266 17.2266 18.7537 18.7537 20.3916 20.3916 k = 0.4306 0.2486 0.4309 ( 1231 PWs) bands (ev): -1.3636 -1.3636 3.4787 3.4787 3.7615 3.7615 4.5535 4.5535 5.4248 5.4248 5.7926 5.7926 6.6661 6.6661 9.8206 9.8206 11.4491 11.4491 14.2655 14.2655 17.3678 17.3678 18.9012 18.9012 20.4130 20.4130 k = 0.4271 0.2466 0.4423 ( 1233 PWs) bands (ev): -1.3682 -1.3682 3.4962 3.4962 3.7980 3.7980 4.5879 4.5879 5.4357 5.4357 5.8070 5.8070 6.6732 6.6732 9.6423 9.6423 11.3600 11.3600 14.1625 14.1625 17.5074 17.5074 19.0505 19.0505 20.4283 20.4283 k = 0.4236 0.2446 0.4536 ( 1233 PWs) bands (ev): -1.3729 -1.3729 3.5129 3.5129 3.8359 3.8359 4.6222 4.6222 5.4484 5.4484 5.8225 5.8225 6.6821 6.6821 9.4652 9.4652 11.2712 11.2712 14.0605 14.0605 17.6440 17.6440 19.2008 19.2008 20.4402 20.4402 k = 0.4201 0.2426 0.4649 ( 1237 PWs) bands (ev): -1.3776 -1.3776 3.5287 3.5287 3.8749 3.8749 4.6562 4.6562 5.4629 5.4629 5.8393 5.8393 6.6930 6.6930 9.2897 9.2897 11.1831 11.1831 13.9597 13.9597 17.7759 17.7759 19.3514 19.3514 20.4514 20.4514 k = 0.4167 0.2406 0.4763 ( 1239 PWs) bands (ev): -1.3825 -1.3825 3.5438 3.5438 3.9148 3.9148 4.6895 4.6895 5.4793 5.4793 5.8573 5.8573 6.7064 6.7064 9.1161 9.1161 11.0957 11.0957 13.8602 13.8602 17.9019 17.9019 19.5016 19.5016 20.4645 20.4645 k = 0.4132 0.2386 0.4876 ( 1235 PWs) bands (ev): -1.3875 -1.3875 3.5582 3.5582 3.9550 3.9550 4.7218 4.7218 5.4976 5.4976 5.8766 5.8766 6.7225 6.7225 8.9449 8.9449 11.0093 11.0093 13.7622 13.7622 18.0203 18.0203 19.6504 19.6504 20.4822 20.4822 k = 0.4097 0.2366 0.4990 ( 1238 PWs) bands (ev): -1.3925 -1.3925 3.5720 3.5720 3.9953 3.9953 4.7529 4.7529 5.5176 5.5176 5.8971 5.8971 6.7419 6.7419 8.7762 8.7762 10.9241 10.9241 13.6656 13.6656 18.1295 18.1295 19.7969 19.7969 20.5070 20.5070 k = 0.4062 0.2345 0.5103 ( 1236 PWs) bands (ev): -1.3977 -1.3977 3.5851 3.5851 4.0354 4.0354 4.7828 4.7828 5.5390 5.5390 5.9189 5.9189 6.7649 6.7649 8.6106 8.6106 10.8402 10.8402 13.5705 13.5705 18.2280 18.2280 19.9397 19.9397 20.5412 20.5412 k = 0.4028 0.2325 0.5217 ( 1232 PWs) bands (ev): -1.4031 -1.4031 3.5978 3.5978 4.0747 4.0747 4.8113 4.8113 5.5614 5.5614 5.9420 5.9420 6.7920 6.7920 8.4484 8.4484 10.7577 10.7577 13.4768 13.4768 18.3147 18.3147 20.0778 20.0778 20.5868 20.5868 k = 0.3993 0.2305 0.5330 ( 1230 PWs) bands (ev): -1.4085 -1.4085 3.6099 3.6099 4.1131 4.1131 4.8385 4.8385 5.5843 5.5843 5.9663 5.9663 6.8235 6.8235 8.2902 8.2902 10.6769 10.6769 13.3846 13.3846 18.3886 18.3886 20.2096 20.2096 20.6449 20.6449 k = 0.3958 0.2285 0.5443 ( 1230 PWs) bands (ev): -1.4141 -1.4141 3.6215 3.6215 4.1500 4.1500 4.8645 4.8645 5.6072 5.6072 5.9918 5.9918 6.8600 6.8600 8.1366 8.1366 10.5978 10.5978 13.2938 13.2938 18.4494 18.4494 20.3342 20.3342 20.7156 20.7156 k = 0.3924 0.2265 0.5557 ( 1228 PWs) bands (ev): -1.4200 -1.4200 3.6327 3.6327 4.1852 4.1852 4.8894 4.8894 5.6293 5.6293 6.0185 6.0185 6.9014 6.9014 7.9883 7.9883 10.5205 10.5205 13.2045 13.2045 18.4974 18.4974 20.4515 20.4515 20.7974 20.7974 k = 0.3889 0.2245 0.5670 ( 1230 PWs) bands (ev): -1.4260 -1.4260 3.6434 3.6434 4.2182 4.2182 4.9136 4.9136 5.6500 5.6500 6.0461 6.0461 6.9477 6.9477 7.8464 7.8464 10.4454 10.4454 13.1166 13.1166 18.5333 18.5333 20.5618 20.5618 20.8871 20.8871 k = 0.3854 0.2225 0.5784 ( 1234 PWs) bands (ev): -1.4322 -1.4322 3.6537 3.6537 4.2487 4.2487 4.9372 4.9372 5.6686 5.6686 6.0746 6.0746 6.9981 6.9981 7.7127 7.7127 10.3723 10.3723 13.0300 13.0300 18.5583 18.5583 20.6659 20.6659 20.9806 20.9806 k = 0.3819 0.2205 0.5897 ( 1234 PWs) bands (ev): -1.4388 -1.4388 3.6635 3.6635 4.2762 4.2762 4.9606 4.9606 5.6845 5.6845 6.1036 6.1036 7.0503 7.0503 7.5904 7.5904 10.3016 10.3016 12.9449 12.9449 18.5738 18.5738 20.7640 20.7640 21.0738 21.0738 k = 0.3785 0.2185 0.6010 ( 1234 PWs) bands (ev): -1.4456 -1.4456 3.6730 3.6730 4.3005 4.3005 4.9839 4.9839 5.6972 5.6972 6.1326 6.1326 7.0976 7.0976 7.4872 7.4872 10.2333 10.2333 12.8612 12.8612 18.5814 18.5814 20.8554 20.8554 21.1635 21.1635 k = 0.3750 0.2165 0.6124 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.6250-0.0722 0.4082 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6820 3.6820 4.3213 4.3213 5.0073 5.0073 5.7064 5.7064 6.1611 6.1611 7.1220 7.1220 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 k = 0.6190-0.0825 0.4082 ( 1234 PWs) bands (ev): -1.4656 -1.4656 3.6969 3.6969 4.3530 4.3530 5.0475 5.0475 5.7190 5.7190 6.2110 6.2110 7.1259 7.1259 7.3653 7.3653 10.0581 10.0581 12.6379 12.6379 18.5769 18.5769 21.0712 21.0712 21.3859 21.3859 k = 0.6131-0.0928 0.4082 ( 1238 PWs) bands (ev): -1.4790 -1.4790 3.7109 3.7109 4.3834 4.3834 5.0873 5.0873 5.7322 5.7322 6.2642 6.2642 7.1239 7.1239 7.3199 7.3199 9.9510 9.9510 12.4939 12.4939 18.5660 18.5660 21.2005 21.2005 21.5256 21.5256 k = 0.6071-0.1031 0.4082 ( 1238 PWs) bands (ev): -1.4927 -1.4927 3.7241 3.7241 4.4125 4.4125 5.1261 5.1261 5.7462 5.7462 6.3196 6.3196 7.1087 7.1087 7.2945 7.2945 9.8465 9.8465 12.3470 12.3470 18.5505 18.5505 21.3268 21.3268 21.6652 21.6652 k = 0.6012-0.1134 0.4082 ( 1246 PWs) bands (ev): -1.5066 -1.5066 3.7365 3.7365 4.4401 4.4401 5.1637 5.1637 5.7610 5.7610 6.3755 6.3755 7.0770 7.0770 7.2940 7.2940 9.7450 9.7450 12.1972 12.1972 18.5313 18.5313 21.4501 21.4501 21.8035 21.8035 k = 0.5952-0.1237 0.4082 ( 1244 PWs) bands (ev): -1.5204 -1.5204 3.7481 3.7481 4.4665 4.4665 5.1999 5.1999 5.7769 5.7769 6.4295 6.4295 7.0350 7.0350 7.3145 7.3145 9.6467 9.6467 12.0449 12.0449 18.5092 18.5092 21.5705 21.5705 21.9396 21.9396 k = 0.5893-0.1340 0.4082 ( 1240 PWs) bands (ev): -1.5341 -1.5341 3.7588 3.7588 4.4915 4.4915 5.2343 5.2343 5.7938 5.7938 6.4787 6.4787 6.9903 6.9903 7.3508 7.3508 9.5520 9.5520 11.8903 11.8903 18.4852 18.4852 21.6880 21.6880 22.0725 22.0725 k = 0.5833-0.1443 0.4082 ( 1240 PWs) bands (ev): -1.5475 -1.5475 3.7687 3.7687 4.5152 4.5152 5.2669 5.2669 5.8119 5.8119 6.5196 6.5196 6.9483 6.9483 7.4006 7.4006 9.4612 9.4612 11.7335 11.7335 18.4599 18.4599 21.8021 21.8021 22.2014 22.2014 k = 0.5774-0.1546 0.4082 ( 1240 PWs) bands (ev): -1.5605 -1.5605 3.7777 3.7777 4.5376 4.5376 5.2978 5.2978 5.8311 5.8311 6.5482 6.5482 6.9130 6.9130 7.4633 7.4633 9.3748 9.3748 11.5748 11.5748 18.4340 18.4340 21.9126 21.9126 22.3257 22.3257 k = 0.5714-0.1650 0.4082 ( 1236 PWs) bands (ev): -1.5730 -1.5730 3.7859 3.7859 4.5587 4.5587 5.3268 5.3268 5.8514 5.8514 6.5611 6.5611 6.8878 6.8878 7.5383 7.5383 9.2932 9.2932 11.4147 11.4147 18.4081 18.4081 22.0189 22.0189 22.4448 22.4448 k = 0.5655-0.1753 0.4082 ( 1240 PWs) bands (ev): -1.5849 -1.5849 3.7933 3.7933 4.5784 4.5784 5.3540 5.3540 5.8729 5.8729 6.5567 6.5567 6.8744 6.8744 7.6247 7.6247 9.2169 9.2169 11.2534 11.2534 18.3828 18.3828 22.1207 22.1207 22.5582 22.5582 k = 0.5595-0.1856 0.4082 ( 1240 PWs) bands (ev): -1.5960 -1.5960 3.7999 3.7999 4.5967 4.5967 5.3794 5.3794 5.8954 5.8954 6.5373 6.5373 6.8711 6.8711 7.7210 7.7210 9.1466 9.1466 11.0916 11.0916 18.3585 18.3585 22.2171 22.2171 22.6653 22.6653 k = 0.5536-0.1959 0.4082 ( 1238 PWs) bands (ev): -1.6063 -1.6063 3.8058 3.8058 4.6135 4.6135 5.4031 5.4031 5.9189 5.9189 6.5076 6.5076 6.8742 6.8742 7.8252 7.8252 9.0830 9.0830 10.9297 10.9297 18.3356 18.3356 22.3075 22.3075 22.7657 22.7657 k = 0.5476-0.2062 0.4082 ( 1242 PWs) bands (ev): -1.6158 -1.6158 3.8109 3.8109 4.6288 4.6288 5.4248 5.4248 5.9433 5.9433 6.4719 6.4719 6.8802 6.8802 7.9350 7.9350 9.0272 9.0272 10.7685 10.7685 18.3143 18.3143 22.3913 22.3913 22.8585 22.8585 k = 0.5417-0.2165 0.4082 ( 1242 PWs) bands (ev): -1.6243 -1.6243 3.8153 3.8153 4.6425 4.6425 5.4447 5.4447 5.9686 5.9686 6.4332 6.4332 6.8871 6.8871 8.0474 8.0474 8.9805 8.9805 10.6090 10.6090 18.2951 18.2951 22.4675 22.4675 22.9432 22.9432 k = 0.5357-0.2268 0.4082 ( 1234 PWs) bands (ev): -1.6317 -1.6317 3.8190 3.8190 4.6546 4.6546 5.4624 5.4624 5.9947 5.9947 6.3935 6.3935 6.8937 6.8937 8.1587 8.1587 8.9451 8.9451 10.4523 10.4523 18.2781 18.2781 22.5355 22.5355 23.0190 23.0190 k = 0.5298-0.2371 0.4082 ( 1238 PWs) bands (ev): -1.6382 -1.6382 3.8221 3.8221 4.6650 4.6650 5.4780 5.4780 6.0216 6.0216 6.3537 6.3537 6.8995 6.8995 8.2637 8.2637 8.9239 8.9239 10.3003 10.3003 18.2633 18.2633 22.5945 22.5945 23.0851 23.0851 k = 0.5238-0.2474 0.4082 ( 1234 PWs) bands (ev): -1.6435 -1.6435 3.8246 3.8246 4.6735 4.6735 5.4911 5.4911 6.0494 6.0494 6.3148 6.3148 6.9043 6.9043 8.3555 8.3555 8.9209 8.9209 10.1558 10.1558 18.2512 18.2512 22.6439 22.6439 23.1406 23.1406 k = 0.5179-0.2577 0.4082 ( 1234 PWs) bands (ev): -1.6476 -1.6476 3.8265 3.8265 4.6802 4.6802 5.5016 5.5016 6.0780 6.0780 6.2770 6.2770 6.9081 6.9081 8.4266 8.4266 8.9387 8.9387 10.0235 10.0235 18.2416 18.2416 22.6830 22.6830 23.1848 23.1848 k = 0.5119-0.2681 0.4082 ( 1234 PWs) bands (ev): -1.6506 -1.6506 3.8279 3.8279 4.6851 4.6851 5.5093 5.5093 6.1076 6.1076 6.2407 6.2407 6.9107 6.9107 8.4733 8.4733 8.9733 8.9733 9.9113 9.9113 18.2348 18.2348 22.7113 22.7113 23.2169 23.2170 k = 0.5060-0.2784 0.4082 ( 1234 PWs) bands (ev): -1.6524 -1.6524 3.8287 3.8287 4.6880 4.6880 5.5140 5.5140 6.1379 6.1379 6.2062 6.2062 6.9123 6.9123 8.4978 8.4978 9.0091 9.0091 9.8324 9.8324 18.2306 18.2306 22.7284 22.7284 23.2365 23.2365 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -1.6530 -1.6530 3.8289 3.8289 4.6889 4.6889 5.5156 5.5156 6.1622 6.1622 6.1805 6.1805 6.9128 6.9128 8.5052 8.5052 9.0247 9.0247 9.8032 9.8032 18.2292 18.2292 22.7342 22.7342 23.2430 23.2430 Writing output data file HgSe.save init_run : 0.13s CPU 0.26s WALL ( 1 calls) electrons : 48.82s CPU 50.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.81s CPU 50.16s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 390 calls) cegterg : 46.07s CPU 47.14s WALL ( 444 calls) Called by sum_band: Called by *egterg: h_psi : 22.35s CPU 23.06s WALL ( 7577 calls) s_psi : 0.72s CPU 0.75s WALL ( 7577 calls) g_psi : 0.09s CPU 0.06s WALL ( 6743 calls) cdiaghg : 21.19s CPU 21.63s WALL ( 7133 calls) cegterg:over : 1.54s CPU 1.54s WALL ( 6743 calls) cegterg:upda : 1.04s CPU 1.04s WALL ( 6743 calls) cegterg:last : 0.64s CPU 0.59s WALL ( 1651 calls) cdiaghg:chol : 1.02s CPU 1.07s WALL ( 7133 calls) cdiaghg:inve : 0.37s CPU 0.41s WALL ( 7133 calls) cdiaghg:para : 1.33s CPU 1.37s WALL ( 14266 calls) Called by h_psi: h_psi:vloc : 20.58s CPU 21.25s WALL ( 7577 calls) h_psi:vnl : 1.74s CPU 1.78s WALL ( 7577 calls) add_vuspsi : 1.01s CPU 0.96s WALL ( 7577 calls) General routines calbec : 0.70s CPU 0.80s WALL ( 7577 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.95s CPU 19.49s WALL ( 539184 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.14s WALL ( 780 calls) Parallel routines fft_scatter : 9.82s CPU 10.32s WALL ( 539207 calls) PWSCF : 0m55.64s CPU 1m 7.21s WALL This run was terminated on: 19:46: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=