Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44: 2 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: ./CdF2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 63 20 5 1997 346 55 Max 64 21 6 2000 356 59 Sum 2275 721 211 71921 12627 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.1997 a.u. unit-cell volume = 263.8878 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.199651 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Cd 12.00 112.41100 Cd( 1.00) F 7.00 18.99840 F( 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= 389 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 -0.0048928 0.0069195), wk = 0.0025707 k( 3) = ( 0.0169491 -0.0097856 0.0138389), wk = 0.0025707 k( 4) = ( 0.0254237 -0.0146784 0.0207584), wk = 0.0025707 k( 5) = ( 0.0338983 -0.0195712 0.0276779), wk = 0.0025707 k( 6) = ( 0.0423729 -0.0244640 0.0345973), wk = 0.0025707 k( 7) = ( 0.0508475 -0.0293568 0.0415168), wk = 0.0025707 k( 8) = ( 0.0593220 -0.0342496 0.0484362), wk = 0.0025707 k( 9) = ( 0.0677966 -0.0391424 0.0553557), wk = 0.0025707 k( 10) = ( 0.0762712 -0.0440352 0.0622752), wk = 0.0025707 k( 11) = ( 0.0847458 -0.0489280 0.0691946), wk = 0.0025707 k( 12) = ( 0.0932203 -0.0538208 0.0761141), wk = 0.0025707 k( 13) = ( 0.1016949 -0.0587136 0.0830336), wk = 0.0025707 k( 14) = ( 0.1101695 -0.0636064 0.0899530), wk = 0.0025707 k( 15) = ( 0.1186441 -0.0684992 0.0968725), wk = 0.0025707 k( 16) = ( 0.1271186 -0.0733920 0.1037919), wk = 0.0025707 k( 17) = ( 0.1355932 -0.0782848 0.1107114), wk = 0.0025707 k( 18) = ( 0.1440678 -0.0831776 0.1176309), wk = 0.0025707 k( 19) = ( 0.1525424 -0.0880704 0.1245503), wk = 0.0025707 k( 20) = ( 0.1610169 -0.0929632 0.1314698), wk = 0.0025707 k( 21) = ( 0.1694915 -0.0978560 0.1383893), wk = 0.0025707 k( 22) = ( 0.1779661 -0.1027488 0.1453087), wk = 0.0025707 k( 23) = ( 0.1864407 -0.1076416 0.1522282), wk = 0.0025707 k( 24) = ( 0.1949153 -0.1125344 0.1591476), wk = 0.0025707 k( 25) = ( 0.2033898 -0.1174272 0.1660671), wk = 0.0025707 k( 26) = ( 0.2118644 -0.1223200 0.1729866), wk = 0.0025707 k( 27) = ( 0.2203390 -0.1272128 0.1799060), wk = 0.0025707 k( 28) = ( 0.2288136 -0.1321056 0.1868255), wk = 0.0025707 k( 29) = ( 0.2372881 -0.1369984 0.1937450), wk = 0.0025707 k( 30) = ( 0.2457627 -0.1418912 0.2006644), wk = 0.0025707 k( 31) = ( 0.2542373 -0.1467840 0.2075839), wk = 0.0025707 k( 32) = ( 0.2627119 -0.1516768 0.2145033), wk = 0.0025707 k( 33) = ( 0.2711864 -0.1565696 0.2214228), wk = 0.0025707 k( 34) = ( 0.2796610 -0.1614624 0.2283423), wk = 0.0025707 k( 35) = ( 0.2881356 -0.1663552 0.2352617), wk = 0.0025707 k( 36) = ( 0.2966102 -0.1712480 0.2421812), wk = 0.0025707 k( 37) = ( 0.3050848 -0.1761408 0.2491007), wk = 0.0025707 k( 38) = ( 0.3135593 -0.1810336 0.2560201), wk = 0.0025707 k( 39) = ( 0.3220339 -0.1859264 0.2629396), wk = 0.0025707 k( 40) = ( 0.3305085 -0.1908192 0.2698590), wk = 0.0025707 k( 41) = ( 0.3389831 -0.1957120 0.2767785), wk = 0.0025707 k( 42) = ( 0.3474576 -0.2006048 0.2836980), wk = 0.0025707 k( 43) = ( 0.3559322 -0.2054976 0.2906174), wk = 0.0025707 k( 44) = ( 0.3644068 -0.2103904 0.2975369), wk = 0.0025707 k( 45) = ( 0.3728814 -0.2152832 0.3044564), wk = 0.0025707 k( 46) = ( 0.3813559 -0.2201759 0.3113758), wk = 0.0025707 k( 47) = ( 0.3898305 -0.2250687 0.3182953), wk = 0.0025707 k( 48) = ( 0.3983051 -0.2299615 0.3252147), wk = 0.0025707 k( 49) = ( 0.4067797 -0.2348543 0.3321342), wk = 0.0025707 k( 50) = ( 0.4152542 -0.2397471 0.3390537), wk = 0.0025707 k( 51) = ( 0.4237288 -0.2446399 0.3459731), wk = 0.0025707 k( 52) = ( 0.4322034 -0.2495327 0.3528926), wk = 0.0025707 k( 53) = ( 0.4406780 -0.2544255 0.3598121), wk = 0.0025707 k( 54) = ( 0.4491525 -0.2593183 0.3667315), wk = 0.0025707 k( 55) = ( 0.4576271 -0.2642111 0.3736510), wk = 0.0025707 k( 56) = ( 0.4661017 -0.2691039 0.3805704), wk = 0.0025707 k( 57) = ( 0.4745763 -0.2739967 0.3874899), wk = 0.0025707 k( 58) = ( 0.4830508 -0.2788895 0.3944094), wk = 0.0025707 k( 59) = ( 0.4915254 -0.2837823 0.4013288), wk = 0.0025707 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 62) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025707 k( 63) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025707 k( 64) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025707 k( 65) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025707 k( 66) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025707 k( 67) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025707 k( 68) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025707 k( 69) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025707 k( 70) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025707 k( 71) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025707 k( 72) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025707 k( 73) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025707 k( 74) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025707 k( 75) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025707 k( 76) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025707 k( 77) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025707 k( 78) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025707 k( 79) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025707 k( 80) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025707 k( 81) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025707 k( 82) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025707 k( 83) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025707 k( 84) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025707 k( 85) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025707 k( 86) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025707 k( 87) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025707 k( 88) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025707 k( 89) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025707 k( 90) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025707 k( 91) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 93) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025707 k( 94) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025707 k( 95) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025707 k( 96) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025707 k( 97) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025707 k( 98) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025707 k( 99) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025707 k( 100) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025707 k( 101) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025707 k( 102) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025707 k( 103) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025707 k( 104) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025707 k( 105) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025707 k( 106) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025707 k( 107) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025707 k( 108) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025707 k( 109) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025707 k( 110) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025707 k( 111) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025707 k( 112) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025707 k( 113) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 114) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 115) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025707 k( 116) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025707 k( 117) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025707 k( 118) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025707 k( 119) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025707 k( 120) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025707 k( 121) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025707 k( 122) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025707 k( 123) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025707 k( 124) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025707 k( 125) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025707 k( 126) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025707 k( 127) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025707 k( 128) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025707 k( 129) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025707 k( 130) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025707 k( 131) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025707 k( 132) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025707 k( 133) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025707 k( 134) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025707 k( 135) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025707 k( 136) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025707 k( 137) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025707 k( 138) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025707 k( 139) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025707 k( 140) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025707 k( 141) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025707 k( 142) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025707 k( 143) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025707 k( 144) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025707 k( 145) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025707 k( 146) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025707 k( 147) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025707 k( 148) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025707 k( 149) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025707 k( 150) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025707 k( 151) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025707 k( 152) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025707 k( 153) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025707 k( 154) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025707 k( 155) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025707 k( 156) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025707 k( 157) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025707 k( 158) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025707 k( 159) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025707 k( 160) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025707 k( 161) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025707 k( 162) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025707 k( 163) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025707 k( 164) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025707 k( 165) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025707 k( 166) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025707 k( 167) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025707 k( 168) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025707 k( 169) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025707 k( 170) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025707 k( 171) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025707 k( 172) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025707 k( 173) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025707 k( 174) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025707 k( 175) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025707 k( 179) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025707 k( 180) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025707 k( 181) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025707 k( 182) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025707 k( 183) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025707 k( 184) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025707 k( 185) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025707 k( 186) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025707 k( 187) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025707 k( 188) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025707 k( 189) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025707 k( 190) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025707 k( 191) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025707 k( 192) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025707 k( 193) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025707 k( 194) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025707 k( 195) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025707 k( 196) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025707 k( 197) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025707 k( 198) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025707 k( 199) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025707 k( 200) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025707 k( 201) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025707 k( 202) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025707 k( 203) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025707 k( 204) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025707 k( 205) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025707 k( 206) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025707 k( 207) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025707 k( 208) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025707 k( 209) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025707 k( 210) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025707 k( 211) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025707 k( 212) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025707 k( 213) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025707 k( 214) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025707 k( 215) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025707 k( 216) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025707 k( 217) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025707 k( 218) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025707 k( 219) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025707 k( 220) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025707 k( 221) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025707 k( 222) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025707 k( 223) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025707 k( 224) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025707 k( 225) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025707 k( 226) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025707 k( 227) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025707 k( 228) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 229) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 230) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025707 k( 231) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025707 k( 232) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025707 k( 233) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025707 k( 234) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025707 k( 235) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025707 k( 236) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025707 k( 237) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025707 k( 238) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025707 k( 239) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025707 k( 240) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025707 k( 241) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025707 k( 242) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025707 k( 243) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025707 k( 244) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025707 k( 245) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025707 k( 246) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025707 k( 247) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025707 k( 248) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025707 k( 249) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025707 k( 250) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025707 k( 251) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025707 k( 252) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025707 k( 253) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025707 k( 254) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025707 k( 255) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025707 k( 256) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025707 k( 257) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025707 k( 258) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025707 k( 259) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025707 k( 260) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025707 k( 261) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025707 k( 262) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025707 k( 263) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025707 k( 264) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025707 k( 265) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 266) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 267) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025707 k( 268) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025707 k( 269) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025707 k( 270) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025707 k( 271) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025707 k( 272) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025707 k( 273) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025707 k( 274) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025707 k( 275) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025707 k( 276) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025707 k( 277) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025707 k( 278) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025707 k( 279) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025707 k( 280) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025707 k( 281) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025707 k( 282) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025707 k( 283) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025707 k( 284) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025707 k( 285) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025707 k( 286) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025707 k( 287) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 288) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 289) = ( 0.5000000 0.0068732 0.6026522), wk = 0.0025707 k( 290) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0025707 k( 291) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0025707 k( 292) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0025707 k( 293) = ( 0.5000000 0.0343661 0.5637715), wk = 0.0025707 k( 294) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0025707 k( 295) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0025707 k( 296) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0025707 k( 297) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0025707 k( 298) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0025707 k( 299) = ( 0.5000000 0.0756054 0.5054503), wk = 0.0025707 k( 300) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0025707 k( 301) = ( 0.5000000 0.0893518 0.4860099), wk = 0.0025707 k( 302) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0025707 k( 303) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0025707 k( 304) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0025707 k( 305) = ( 0.5000000 0.1168447 0.4471291), wk = 0.0025707 k( 306) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0025707 k( 307) = ( 0.5000000 0.1305911 0.4276887), wk = 0.0025707 k( 308) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0025707 k( 309) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0025707 k( 310) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0025707 k( 311) = ( 0.5000000 0.1580840 0.3888079), wk = 0.0025707 k( 312) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0025707 k( 313) = ( 0.5000000 0.1718304 0.3693675), wk = 0.0025707 k( 314) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0025707 k( 315) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0025707 k( 316) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0025707 k( 317) = ( 0.5000000 0.1993233 0.3304867), wk = 0.0025707 k( 318) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0025707 k( 319) = ( 0.5000000 0.2130697 0.3110463), wk = 0.0025707 k( 320) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0025707 k( 321) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0025707 k( 322) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0025707 k( 323) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0025707 k( 324) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0025707 k( 325) = ( 0.5000000 0.2543091 0.2527251), wk = 0.0025707 k( 326) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0025707 k( 327) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0025707 k( 328) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0025707 k( 329) = ( 0.5000000 0.2818019 0.2138443), wk = 0.0025707 k( 330) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 331) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 332) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025707 k( 333) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025707 k( 334) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025707 k( 335) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025707 k( 336) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025707 k( 337) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025707 k( 338) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025707 k( 339) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025707 k( 340) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025707 k( 341) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025707 k( 342) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025707 k( 343) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025707 k( 344) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025707 k( 345) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025707 k( 346) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025707 k( 347) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025707 k( 348) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025707 k( 349) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025707 k( 350) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025707 k( 351) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025707 k( 352) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025707 k( 353) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025707 k( 354) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025707 k( 355) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025707 k( 356) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025707 k( 357) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025707 k( 358) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025707 k( 359) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025707 k( 360) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025707 k( 361) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025707 k( 362) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025707 k( 363) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025707 k( 364) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025707 k( 365) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025707 k( 366) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025707 k( 367) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 368) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 369) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025707 k( 370) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025707 k( 371) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025707 k( 372) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025707 k( 373) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025707 k( 374) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025707 k( 375) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025707 k( 376) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025707 k( 377) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025707 k( 378) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025707 k( 379) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025707 k( 380) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025707 k( 381) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025707 k( 382) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025707 k( 383) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025707 k( 384) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025707 k( 385) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025707 k( 386) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025707 k( 387) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025707 k( 388) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025707 k( 389) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 0.0000000 0.0084746), wk = 0.0025707 k( 3) = ( 0.0169491 -0.0000000 0.0169492), wk = 0.0025707 k( 4) = ( 0.0254237 -0.0000000 0.0254237), wk = 0.0025707 k( 5) = ( 0.0338983 -0.0000000 0.0338983), wk = 0.0025707 k( 6) = ( 0.0423729 -0.0000000 0.0423729), wk = 0.0025707 k( 7) = ( 0.0508475 -0.0000000 0.0508475), wk = 0.0025707 k( 8) = ( 0.0593220 -0.0000000 0.0593220), wk = 0.0025707 k( 9) = ( 0.0677966 -0.0000000 0.0677966), wk = 0.0025707 k( 10) = ( 0.0762712 0.0000000 0.0762712), wk = 0.0025707 k( 11) = ( 0.0847458 -0.0000000 0.0847458), wk = 0.0025707 k( 12) = ( 0.0932203 -0.0000000 0.0932203), wk = 0.0025707 k( 13) = ( 0.1016949 -0.0000000 0.1016949), wk = 0.0025707 k( 14) = ( 0.1101695 -0.0000000 0.1101695), wk = 0.0025707 k( 15) = ( 0.1186441 -0.0000000 0.1186441), wk = 0.0025707 k( 16) = ( 0.1271186 0.0000000 0.1271186), wk = 0.0025707 k( 17) = ( 0.1355932 -0.0000000 0.1355932), wk = 0.0025707 k( 18) = ( 0.1440678 -0.0000000 0.1440678), wk = 0.0025707 k( 19) = ( 0.1525424 0.0000000 0.1525424), wk = 0.0025707 k( 20) = ( 0.1610169 0.0000000 0.1610169), wk = 0.0025707 k( 21) = ( 0.1694915 -0.0000000 0.1694915), wk = 0.0025707 k( 22) = ( 0.1779661 -0.0000000 0.1779661), wk = 0.0025707 k( 23) = ( 0.1864407 -0.0000000 0.1864407), wk = 0.0025707 k( 24) = ( 0.1949153 -0.0000000 0.1949153), wk = 0.0025707 k( 25) = ( 0.2033898 -0.0000000 0.2033898), wk = 0.0025707 k( 26) = ( 0.2118644 -0.0000000 0.2118644), wk = 0.0025707 k( 27) = ( 0.2203390 -0.0000000 0.2203390), wk = 0.0025707 k( 28) = ( 0.2288136 -0.0000000 0.2288136), wk = 0.0025707 k( 29) = ( 0.2372881 -0.0000000 0.2372881), wk = 0.0025707 k( 30) = ( 0.2457627 -0.0000000 0.2457627), wk = 0.0025707 k( 31) = ( 0.2542373 0.0000000 0.2542373), wk = 0.0025707 k( 32) = ( 0.2627119 0.0000000 0.2627119), wk = 0.0025707 k( 33) = ( 0.2711864 -0.0000000 0.2711864), wk = 0.0025707 k( 34) = ( 0.2796610 0.0000000 0.2796610), wk = 0.0025707 k( 35) = ( 0.2881356 0.0000000 0.2881356), wk = 0.0025707 k( 36) = ( 0.2966102 0.0000000 0.2966102), wk = 0.0025707 k( 37) = ( 0.3050848 -0.0000000 0.3050848), wk = 0.0025707 k( 38) = ( 0.3135593 -0.0000000 0.3135593), wk = 0.0025707 k( 39) = ( 0.3220339 0.0000000 0.3220339), wk = 0.0025707 k( 40) = ( 0.3305085 -0.0000000 0.3305085), wk = 0.0025707 k( 41) = ( 0.3389831 0.0000000 0.3389831), wk = 0.0025707 k( 42) = ( 0.3474576 -0.0000000 0.3474576), wk = 0.0025707 k( 43) = ( 0.3559322 -0.0000000 0.3559322), wk = 0.0025707 k( 44) = ( 0.3644068 -0.0000000 0.3644068), wk = 0.0025707 k( 45) = ( 0.3728814 -0.0000000 0.3728814), wk = 0.0025707 k( 46) = ( 0.3813559 -0.0000000 0.3813559), wk = 0.0025707 k( 47) = ( 0.3898305 -0.0000000 0.3898305), wk = 0.0025707 k( 48) = ( 0.3983051 -0.0000000 0.3983051), wk = 0.0025707 k( 49) = ( 0.4067797 -0.0000000 0.4067797), wk = 0.0025707 k( 50) = ( 0.4152542 -0.0000000 0.4152542), wk = 0.0025707 k( 51) = ( 0.4237288 -0.0000000 0.4237288), wk = 0.0025707 k( 52) = ( 0.4322034 -0.0000000 0.4322034), wk = 0.0025707 k( 53) = ( 0.4406780 0.0000000 0.4406780), wk = 0.0025707 k( 54) = ( 0.4491525 -0.0000000 0.4491525), wk = 0.0025707 k( 55) = ( 0.4576271 -0.0000000 0.4576271), wk = 0.0025707 k( 56) = ( 0.4661017 0.0000000 0.4661017), wk = 0.0025707 k( 57) = ( 0.4745763 -0.0000000 0.4745763), wk = 0.0025707 k( 58) = ( 0.4830508 -0.0000000 0.4830509), wk = 0.0025707 k( 59) = ( 0.4915254 -0.0000000 0.4915254), wk = 0.0025707 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 62) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025707 k( 63) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025707 k( 64) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025707 k( 65) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025707 k( 66) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025707 k( 67) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025707 k( 68) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025707 k( 69) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025707 k( 70) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025707 k( 71) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025707 k( 72) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025707 k( 73) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025707 k( 74) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025707 k( 75) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025707 k( 76) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025707 k( 77) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025707 k( 78) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025707 k( 79) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025707 k( 80) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025707 k( 81) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025707 k( 82) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025707 k( 83) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025707 k( 84) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025707 k( 85) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025707 k( 86) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025707 k( 87) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025707 k( 88) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025707 k( 89) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025707 k( 90) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025707 k( 91) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 93) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025707 k( 94) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025707 k( 95) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025707 k( 96) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025707 k( 97) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025707 k( 98) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025707 k( 99) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025707 k( 100) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025707 k( 101) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025707 k( 102) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025707 k( 103) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025707 k( 104) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025707 k( 105) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025707 k( 106) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025707 k( 107) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025707 k( 108) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025707 k( 109) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025707 k( 110) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025707 k( 111) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025707 k( 112) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025707 k( 113) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 114) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 115) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025707 k( 116) = ( 0.3629032 0.3629032 0.7258065), wk = 0.0025707 k( 117) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025707 k( 118) = ( 0.3508064 0.3508065 0.7016129), wk = 0.0025707 k( 119) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025707 k( 120) = ( 0.3387097 0.3387097 0.6774194), wk = 0.0025707 k( 121) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025707 k( 122) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025707 k( 123) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025707 k( 124) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025707 k( 125) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025707 k( 126) = ( 0.3024193 0.3024194 0.6048387), wk = 0.0025707 k( 127) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025707 k( 128) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025707 k( 129) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025707 k( 130) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025707 k( 131) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025707 k( 132) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025707 k( 133) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025707 k( 134) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025707 k( 135) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025707 k( 136) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025707 k( 137) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025707 k( 138) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025707 k( 139) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025707 k( 140) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025707 k( 141) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025707 k( 142) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025707 k( 143) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025707 k( 144) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025707 k( 145) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025707 k( 146) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025707 k( 147) = ( 0.1754032 0.1754032 0.3508065), wk = 0.0025707 k( 148) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025707 k( 149) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025707 k( 150) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025707 k( 151) = ( 0.1512097 0.1512097 0.3024194), wk = 0.0025707 k( 152) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025707 k( 153) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025707 k( 154) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025707 k( 155) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025707 k( 156) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025707 k( 157) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025707 k( 158) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025707 k( 159) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025707 k( 160) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025707 k( 161) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025707 k( 162) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025707 k( 163) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025707 k( 164) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025707 k( 165) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025707 k( 166) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025707 k( 167) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025707 k( 168) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025707 k( 169) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025707 k( 170) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025707 k( 171) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025707 k( 172) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025707 k( 173) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025707 k( 174) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025707 k( 175) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025707 k( 179) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025707 k( 180) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025707 k( 181) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025707 k( 182) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025707 k( 183) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025707 k( 184) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0025707 k( 185) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025707 k( 186) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025707 k( 187) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025707 k( 188) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025707 k( 189) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025707 k( 190) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025707 k( 191) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025707 k( 192) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025707 k( 193) = ( 0.1568627 0.1568627 0.1568628), wk = 0.0025707 k( 194) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025707 k( 195) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025707 k( 196) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025707 k( 197) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025707 k( 198) = ( 0.2058823 0.2058823 0.2058824), wk = 0.0025707 k( 199) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025707 k( 200) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025707 k( 201) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025707 k( 202) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025707 k( 203) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025707 k( 204) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025707 k( 205) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025707 k( 206) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025707 k( 207) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025707 k( 208) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025707 k( 209) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025707 k( 210) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025707 k( 211) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025707 k( 212) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025707 k( 213) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025707 k( 214) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025707 k( 215) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025707 k( 216) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025707 k( 217) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025707 k( 218) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025707 k( 219) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025707 k( 220) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025707 k( 221) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0025707 k( 222) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025707 k( 223) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025707 k( 224) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025707 k( 225) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025707 k( 226) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025707 k( 227) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025707 k( 228) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 230) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025707 k( 231) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025707 k( 232) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025707 k( 233) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025707 k( 234) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025707 k( 235) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025707 k( 236) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025707 k( 237) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025707 k( 238) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025707 k( 239) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025707 k( 240) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025707 k( 241) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025707 k( 242) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025707 k( 243) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025707 k( 244) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025707 k( 245) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025707 k( 246) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025707 k( 247) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025707 k( 248) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025707 k( 249) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025707 k( 250) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025707 k( 251) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025707 k( 252) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025707 k( 253) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025707 k( 254) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025707 k( 255) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025707 k( 256) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025707 k( 257) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025707 k( 258) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025707 k( 259) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025707 k( 260) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025707 k( 261) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025707 k( 262) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025707 k( 263) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025707 k( 264) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025707 k( 265) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 266) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 267) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025707 k( 268) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025707 k( 269) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025707 k( 270) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025707 k( 271) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025707 k( 272) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025707 k( 273) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025707 k( 274) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0025707 k( 275) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025707 k( 276) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025707 k( 277) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025707 k( 278) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025707 k( 279) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025707 k( 280) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025707 k( 281) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025707 k( 282) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025707 k( 283) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025707 k( 284) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025707 k( 285) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025707 k( 286) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025707 k( 287) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 288) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 289) = ( 0.5000000 0.2559524 0.7440476), wk = 0.0025707 k( 290) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0025707 k( 291) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0025707 k( 292) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0025707 k( 293) = ( 0.5000000 0.2797619 0.7202381), wk = 0.0025707 k( 294) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0025707 k( 295) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0025707 k( 296) = ( 0.5000000 0.2976190 0.7023810), wk = 0.0025707 k( 297) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0025707 k( 298) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0025707 k( 299) = ( 0.5000000 0.3154762 0.6845238), wk = 0.0025707 k( 300) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0025707 k( 301) = ( 0.5000000 0.3273810 0.6726191), wk = 0.0025707 k( 302) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0025707 k( 303) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0025707 k( 304) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0025707 k( 305) = ( 0.5000000 0.3511905 0.6488095), wk = 0.0025707 k( 306) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0025707 k( 307) = ( 0.5000000 0.3630952 0.6369048), wk = 0.0025707 k( 308) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0025707 k( 309) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0025707 k( 310) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0025707 k( 311) = ( 0.5000000 0.3869048 0.6130952), wk = 0.0025707 k( 312) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0025707 k( 313) = ( 0.5000000 0.3988095 0.6011905), wk = 0.0025707 k( 314) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0025707 k( 315) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0025707 k( 316) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0025707 k( 317) = ( 0.5000000 0.4226190 0.5773810), wk = 0.0025707 k( 318) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0025707 k( 319) = ( 0.5000000 0.4345238 0.5654762), wk = 0.0025707 k( 320) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0025707 k( 321) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0025707 k( 322) = ( 0.5000000 0.4523810 0.5476190), wk = 0.0025707 k( 323) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0025707 k( 324) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0025707 k( 325) = ( 0.5000000 0.4702381 0.5297619), wk = 0.0025707 k( 326) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0025707 k( 327) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0025707 k( 328) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0025707 k( 329) = ( 0.5000000 0.4940476 0.5059524), wk = 0.0025707 k( 330) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 331) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 332) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025707 k( 333) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025707 k( 334) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025707 k( 335) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025707 k( 336) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025707 k( 337) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025707 k( 338) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025707 k( 339) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025707 k( 340) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025707 k( 341) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025707 k( 342) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025707 k( 343) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025707 k( 344) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025707 k( 345) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025707 k( 346) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025707 k( 347) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025707 k( 348) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025707 k( 349) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025707 k( 350) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025707 k( 351) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025707 k( 352) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025707 k( 353) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025707 k( 354) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025707 k( 355) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025707 k( 356) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025707 k( 357) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025707 k( 358) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025707 k( 359) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025707 k( 360) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025707 k( 361) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025707 k( 362) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025707 k( 363) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025707 k( 364) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025707 k( 365) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025707 k( 366) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025707 k( 367) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 368) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 369) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025707 k( 370) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025707 k( 371) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025707 k( 372) = ( 0.6011905 0.2023809 0.6011905), wk = 0.0025707 k( 373) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025707 k( 374) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025707 k( 375) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025707 k( 376) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025707 k( 377) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025707 k( 378) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025707 k( 379) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025707 k( 380) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025707 k( 381) = ( 0.5476190 0.0952381 0.5476191), wk = 0.0025707 k( 382) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025707 k( 383) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025707 k( 384) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025707 k( 385) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025707 k( 386) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025707 k( 387) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025707 k( 388) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025707 k( 389) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 Dense grid: 71921 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 88, 34) NL pseudopotentials 0.04 Mb ( 44, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1998) G-vector shells 0.00 Mb ( 503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 88, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) The potential is recalculated from file : ./CdF2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.1 secs Computing kpt #: 8 total cpu time spent up to now is 4.2 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.6 secs Computing kpt #: 13 total cpu time spent up to now is 4.7 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs 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Computing kpt #: 203 total cpu time spent up to now is 28.4 secs Computing kpt #: 204 total cpu time spent up to now is 28.5 secs Computing kpt #: 205 total cpu time spent up to now is 28.6 secs Computing kpt #: 206 total cpu time spent up to now is 28.8 secs Computing kpt #: 207 total cpu time spent up to now is 28.9 secs Computing kpt #: 208 total cpu time spent up to now is 29.0 secs Computing kpt #: 209 total cpu time spent up to now is 29.1 secs Computing kpt #: 210 total cpu time spent up to now is 29.3 secs Computing kpt #: 211 total cpu time spent up to now is 29.4 secs Computing kpt #: 212 total cpu time spent up to now is 29.5 secs Computing kpt #: 213 total cpu time spent up to now is 29.6 secs Computing kpt #: 214 total cpu time spent up to now is 29.8 secs Computing kpt #: 215 total cpu time spent up to now is 29.9 secs Computing kpt #: 216 total cpu time spent up to now is 30.0 secs Computing kpt #: 217 total cpu time spent up to now is 30.1 secs Computing kpt #: 218 total cpu time spent up to now is 30.2 secs Computing kpt #: 219 total cpu time spent up to now is 30.4 secs Computing kpt #: 220 total cpu time spent up to now is 30.5 secs Computing kpt #: 221 total cpu time spent up to now is 30.6 secs Computing kpt #: 222 total cpu time spent up to now is 30.7 secs Computing kpt #: 223 total cpu time spent up to now is 30.9 secs Computing kpt #: 224 total cpu time spent up to now is 31.0 secs Computing kpt #: 225 total cpu time spent up to now is 31.1 secs Computing kpt #: 226 total cpu time spent up to now is 31.2 secs Computing kpt #: 227 total cpu time spent up to now is 31.3 secs Computing kpt #: 228 total cpu time spent up to now is 31.5 secs Computing kpt #: 229 total cpu time spent up to now is 31.6 secs Computing kpt #: 230 total cpu time spent up to now is 31.7 secs Computing kpt #: 231 total cpu time spent up to now is 31.8 secs Computing kpt #: 232 total cpu time spent up to now is 31.9 secs Computing kpt #: 233 total cpu time spent up to now is 32.1 secs Computing kpt #: 234 total cpu time spent up to now is 32.2 secs Computing kpt #: 235 total cpu time spent up to now is 32.3 secs Computing kpt #: 236 total cpu time spent up to now is 32.4 secs Computing kpt #: 237 total cpu time spent up to now is 32.6 secs Computing kpt #: 238 total cpu time spent up to now is 32.7 secs Computing kpt #: 239 total cpu time spent up to now is 32.8 secs Computing kpt #: 240 total cpu time spent up to now is 32.9 secs Computing kpt #: 241 total cpu time spent up to now is 33.1 secs Computing kpt #: 242 total cpu time spent up to now is 33.2 secs Computing kpt #: 243 total cpu time spent up to now is 33.3 secs Computing kpt #: 244 total cpu time spent up to now is 33.5 secs Computing kpt #: 245 total cpu time spent up to now is 33.6 secs Computing kpt #: 246 total cpu time spent up to now is 33.7 secs Computing kpt #: 247 total cpu time spent up to now is 33.9 secs Computing kpt #: 248 total cpu time spent up to now is 34.0 secs Computing kpt #: 249 total cpu time spent up to now is 34.2 secs Computing kpt #: 250 total cpu time spent up to now is 34.3 secs Computing kpt #: 251 total cpu time spent up to now is 34.4 secs Computing kpt #: 252 total cpu time spent up to now is 34.6 secs Computing kpt #: 253 total cpu time spent up to now is 34.7 secs Computing kpt #: 254 total cpu time spent up to now is 34.9 secs Computing kpt #: 255 total cpu time spent up to now is 35.0 secs Computing kpt #: 256 total cpu time spent up to now is 35.1 secs Computing kpt #: 257 total cpu time spent up to now is 35.3 secs Computing kpt #: 258 total cpu time spent up to now is 35.4 secs Computing kpt #: 259 total cpu time spent up to now is 35.6 secs Computing kpt #: 260 total cpu time spent up to now is 35.7 secs Computing kpt #: 261 total cpu time spent up to now is 35.9 secs Computing kpt #: 262 total cpu time spent up to now is 36.0 secs Computing kpt #: 263 total cpu time spent up to now is 36.2 secs Computing kpt #: 264 total cpu time spent up to now is 36.3 secs Computing kpt #: 265 total cpu time spent up to now is 36.4 secs Computing kpt #: 266 total cpu time spent up to now is 36.6 secs Computing kpt #: 267 total cpu time spent up to now is 36.7 secs Computing kpt #: 268 total cpu time spent up to now is 36.9 secs Computing kpt #: 269 total cpu time spent up to now is 37.0 secs Computing kpt #: 270 total cpu time spent up to now is 37.2 secs Computing kpt #: 271 total cpu time spent up to now is 37.3 secs Computing kpt #: 272 total cpu time spent up to now is 37.4 secs Computing kpt #: 273 total cpu time spent up to now is 37.6 secs Computing kpt #: 274 total cpu time spent up to now is 37.7 secs Computing kpt #: 275 total cpu time spent up to now is 37.8 secs Computing kpt #: 276 total cpu time spent up to now is 37.9 secs Computing kpt #: 277 total cpu time spent up to now is 38.1 secs Computing kpt #: 278 total cpu time spent up to now is 38.2 secs Computing kpt #: 279 total cpu time spent up to now is 38.3 secs Computing kpt #: 280 total cpu time spent up to now is 38.4 secs Computing kpt #: 281 total cpu time spent up to now is 38.5 secs Computing kpt #: 282 total cpu time spent up to now is 38.7 secs Computing kpt #: 283 total cpu time spent up to now is 38.8 secs Computing kpt #: 284 total cpu time spent up to now is 38.9 secs Computing kpt #: 285 total cpu time spent up to now is 39.0 secs Computing kpt #: 286 total cpu time spent up to now is 39.1 secs Computing kpt #: 287 total cpu time spent up to now is 39.2 secs Computing kpt #: 288 total cpu time spent up to now is 39.4 secs Computing kpt #: 289 total cpu time spent up to now is 39.5 secs Computing kpt #: 290 total cpu time spent up to now is 39.6 secs Computing kpt #: 291 total cpu time spent up to now is 39.7 secs Computing kpt #: 292 total cpu time spent up to now is 39.8 secs Computing kpt #: 293 total cpu time spent up to now is 39.9 secs Computing kpt #: 294 total cpu time spent up to now is 40.1 secs Computing kpt #: 295 total cpu time spent up to now is 40.2 secs Computing kpt #: 296 total cpu time spent up to now is 40.3 secs Computing kpt #: 297 total cpu time spent up to now is 40.4 secs Computing kpt #: 298 total cpu time spent up to now is 40.5 secs Computing kpt #: 299 total cpu time spent up to now is 40.7 secs Computing kpt #: 300 total cpu time spent up to now is 40.8 secs Computing kpt #: 301 total cpu time spent up to now is 40.9 secs Computing kpt #: 302 total cpu time spent up to now is 41.0 secs Computing kpt #: 303 total cpu time spent up to now is 41.2 secs Computing kpt #: 304 total cpu time spent up to now is 41.3 secs Computing kpt #: 305 total cpu time spent up to now is 41.4 secs Computing kpt #: 306 total cpu time spent up to now is 41.6 secs Computing kpt #: 307 total cpu time spent up to now is 41.7 secs Computing kpt #: 308 total cpu time spent up to now is 41.8 secs Computing kpt #: 309 total cpu time spent up to now is 42.0 secs Computing kpt #: 310 total cpu time spent up to now is 42.1 secs Computing kpt #: 311 total cpu time spent up to now is 42.2 secs Computing kpt #: 312 total cpu time spent up to now is 42.4 secs Computing kpt #: 313 total cpu time spent up to now is 42.5 secs Computing kpt #: 314 total cpu time spent up to now is 42.6 secs Computing kpt #: 315 total cpu time spent up to now is 42.8 secs Computing kpt #: 316 total cpu time spent up to now is 42.9 secs Computing kpt #: 317 total cpu time spent up to now is 43.0 secs Computing kpt #: 318 total cpu time spent up to now is 43.2 secs Computing kpt #: 319 total cpu time spent up to now is 43.3 secs Computing kpt #: 320 total cpu time spent up to now is 43.4 secs Computing kpt #: 321 total cpu time spent up to now is 43.6 secs Computing kpt #: 322 total cpu time spent up to now is 43.7 secs Computing kpt #: 323 total cpu time spent up to now is 43.8 secs Computing kpt #: 324 total cpu time spent up to now is 44.0 secs Computing kpt #: 325 total cpu time spent up to now is 44.1 secs Computing kpt #: 326 total cpu time spent up to now is 44.2 secs Computing kpt #: 327 total cpu time spent up to now is 44.3 secs Computing kpt #: 328 total cpu time spent up to now is 44.4 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 45.2 secs Computing kpt #: 335 total cpu time spent up to now is 45.3 secs Computing kpt #: 336 total cpu time spent up to now is 45.4 secs Computing kpt #: 337 total cpu time spent up to now is 45.5 secs Computing kpt #: 338 total cpu time spent up to now is 45.7 secs Computing kpt #: 339 total cpu time spent up to now is 45.8 secs Computing kpt #: 340 total cpu time spent up to now is 45.9 secs Computing kpt #: 341 total cpu time spent up to now is 46.0 secs Computing kpt #: 342 total cpu time spent up to now is 46.2 secs Computing kpt #: 343 total cpu time spent up to now is 46.3 secs Computing kpt #: 344 total cpu time spent up to now is 46.5 secs Computing kpt #: 345 total cpu time spent up to now is 46.6 secs Computing kpt #: 346 total cpu time spent up to now is 46.7 secs Computing kpt #: 347 total cpu time spent up to now is 46.9 secs Computing kpt #: 348 total cpu time spent up to now is 47.0 secs Computing kpt #: 349 total cpu time spent up to now is 47.1 secs Computing kpt #: 350 total cpu time spent up to now is 47.3 secs Computing kpt #: 351 total cpu time spent up to now is 47.4 secs Computing kpt #: 352 total cpu time spent up to now is 47.6 secs Computing kpt #: 353 total cpu time spent up to now is 47.7 secs Computing kpt #: 354 total cpu time spent up to now is 47.8 secs Computing kpt #: 355 total cpu time spent up to now is 48.0 secs Computing kpt #: 356 total cpu time spent up to now is 48.1 secs Computing kpt #: 357 total cpu time spent up to now is 48.3 secs Computing kpt #: 358 total cpu time spent up to now is 48.4 secs Computing kpt #: 359 total cpu time spent up to now is 48.6 secs Computing kpt #: 360 total cpu time spent up to now is 48.7 secs Computing kpt #: 361 total cpu time spent up to now is 48.9 secs Computing kpt #: 362 total cpu time spent up to now is 49.0 secs Computing kpt #: 363 total cpu time spent up to now is 49.2 secs Computing kpt #: 364 total cpu time spent up to now is 49.3 secs Computing kpt #: 365 total cpu time spent up to now is 49.4 secs Computing kpt #: 366 total cpu time spent up to now is 49.6 secs Computing kpt #: 367 total cpu time spent up to now is 49.7 secs Computing kpt #: 368 total cpu time spent up to now is 49.9 secs Computing kpt #: 369 total cpu time spent up to now is 50.0 secs Computing kpt #: 370 total cpu time spent up to now is 50.2 secs Computing kpt #: 371 total cpu time spent up to now is 50.3 secs Computing kpt #: 372 total cpu time spent up to now is 50.5 secs Computing kpt #: 373 total cpu time spent up to now is 50.6 secs Computing kpt #: 374 total cpu time spent up to now is 50.8 secs Computing kpt #: 375 total cpu time spent up to now is 50.9 secs Computing kpt #: 376 total cpu time spent up to now is 51.1 secs Computing kpt #: 377 total cpu time spent up to now is 51.2 secs Computing kpt #: 378 total cpu time spent up to now is 51.3 secs Computing kpt #: 379 total cpu time spent up to now is 51.5 secs Computing kpt #: 380 total cpu time spent up to now is 51.6 secs Computing kpt #: 381 total cpu time spent up to now is 51.8 secs Computing kpt #: 382 total cpu time spent up to now is 51.9 secs Computing kpt #: 383 total cpu time spent up to now is 52.0 secs Computing kpt #: 384 total cpu time spent up to now is 52.2 secs Computing kpt #: 385 total cpu time spent up to now is 52.3 secs Computing kpt #: 386 total cpu time spent up to now is 52.5 secs Computing kpt #: 387 total cpu time spent up to now is 52.6 secs Computing kpt #: 388 total cpu time spent up to now is 52.7 secs Computing kpt #: 389 total cpu time spent up to now is 52.8 secs ethr = 3.85E-08, avg # of iterations = 13.9 total cpu time spent up to now is 52.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -16.0419 -16.0419 -14.9358 -14.9358 -0.9991 -0.9991 -0.9991 -0.9991 -0.6840 -0.6840 0.4007 0.4007 0.4007 0.4007 3.7317 3.7317 3.8150 3.8150 3.8150 3.8150 4.2298 4.2298 4.2298 4.2298 4.3428 4.3428 7.8404 7.8404 17.0728 17.0728 17.6639 17.6639 17.6639 17.6639 k = 0.0085-0.0049 0.0069 ( 1571 PWs) bands (ev): -16.0416 -16.0416 -14.9360 -14.9360 -0.9985 -0.9985 -0.9982 -0.9982 -0.6832 -0.6832 0.4009 0.4009 0.4010 0.4010 3.7299 3.7299 3.8125 3.8125 3.8140 3.8140 4.2300 4.2300 4.2300 4.2300 4.3429 4.3429 7.8443 7.8443 17.0722 17.0722 17.6605 17.6605 17.6652 17.6652 k = 0.0169-0.0098 0.0138 ( 1555 PWs) bands (ev): -16.0407 -16.0407 -14.9368 -14.9368 -0.9971 -0.9971 -0.9958 -0.9958 -0.6810 -0.6810 0.4000 0.4000 0.4015 0.4015 3.7242 3.7242 3.8053 3.8053 3.8108 3.8108 4.2304 4.2304 4.2304 4.2304 4.3431 4.3431 7.8560 7.8560 17.0703 17.0703 17.6507 17.6507 17.6691 17.6691 k = 0.0254-0.0147 0.0208 ( 1559 PWs) bands (ev): -16.0392 -16.0392 -14.9381 -14.9381 -0.9955 -0.9955 -0.9921 -0.9921 -0.6780 -0.6780 0.3984 0.3984 0.4023 0.4023 3.7141 3.7141 3.7939 3.7939 3.8055 3.8055 4.2309 4.2309 4.2309 4.2309 4.3431 4.3431 7.8753 7.8753 17.0664 17.0664 17.6352 17.6352 17.6755 17.6755 k = 0.0339-0.0196 0.0277 ( 1559 PWs) bands (ev): -16.0370 -16.0370 -14.9401 -14.9401 -0.9929 -0.9929 -0.9870 -0.9870 -0.6736 -0.6736 0.3961 0.3961 0.4032 0.4032 3.6990 3.6990 3.7794 3.7794 3.7980 3.7980 4.2316 4.2316 4.2318 4.2318 4.3434 4.3434 7.9021 7.9021 17.0597 17.0597 17.6155 17.6155 17.6845 17.6845 k = 0.0424-0.0245 0.0346 ( 1559 PWs) bands (ev): -16.0343 -16.0343 -14.9425 -14.9425 -0.9896 -0.9896 -0.9804 -0.9804 -0.6679 -0.6679 0.3932 0.3932 0.4043 0.4043 3.6780 3.6780 3.7628 3.7628 3.7884 3.7884 4.2326 4.2326 4.2329 4.2329 4.3437 4.3437 7.9361 7.9361 17.0491 17.0491 17.5933 17.5933 17.6959 17.6959 k = 0.0508-0.0294 0.0415 ( 1567 PWs) bands (ev): -16.0309 -16.0309 -14.9456 -14.9456 -0.9857 -0.9857 -0.9726 -0.9726 -0.6610 -0.6610 0.3896 0.3896 0.4055 0.4055 3.6506 3.6506 3.7449 3.7449 3.7766 3.7766 4.2337 4.2337 4.2344 4.2344 4.3442 4.3442 7.9769 7.9769 17.0331 17.0331 17.5711 17.5711 17.7098 17.7098 k = 0.0593-0.0342 0.0484 ( 1567 PWs) bands (ev): -16.0270 -16.0270 -14.9491 -14.9491 -0.9810 -0.9810 -0.9633 -0.9633 -0.6527 -0.6527 0.3853 0.3853 0.4071 0.4071 3.6167 3.6167 3.7262 3.7262 3.7627 3.7627 4.2351 4.2351 4.2363 4.2363 4.3450 4.3450 8.0242 8.0242 17.0100 17.0100 17.5512 17.5512 17.7260 17.7260 k = 0.0678-0.0391 0.0554 ( 1567 PWs) bands (ev): -16.0224 -16.0224 -14.9532 -14.9532 -0.9756 -0.9756 -0.9528 -0.9528 -0.6431 -0.6431 0.3804 0.3804 0.4089 0.4089 3.5771 3.5771 3.7066 3.7066 3.7465 3.7465 4.2366 4.2366 4.2387 4.2387 4.3460 4.3460 8.0775 8.0775 16.9785 16.9785 17.5360 17.5360 17.7446 17.7446 k = 0.0763-0.0440 0.0623 ( 1551 PWs) bands (ev): -16.0173 -16.0173 -14.9576 -14.9576 -0.9694 -0.9694 -0.9409 -0.9409 -0.6319 -0.6319 0.3750 0.3750 0.4113 0.4113 3.5323 3.5323 3.6857 3.6857 3.7281 3.7281 4.2385 4.2385 4.2416 4.2416 4.3475 4.3475 8.1365 8.1365 16.9379 16.9379 17.5269 17.5269 17.7654 17.7654 k = 0.0847-0.0489 0.0692 ( 1551 PWs) bands (ev): -16.0116 -16.0116 -14.9627 -14.9627 -0.9626 -0.9626 -0.9280 -0.9280 -0.6195 -0.6195 0.3686 0.3686 0.4137 0.4137 3.4832 3.4832 3.6632 3.6632 3.7076 3.7076 4.2403 4.2403 4.2450 4.2450 4.3493 4.3493 8.2008 8.2008 16.8881 16.8881 17.5247 17.5247 17.7884 17.7884 k = 0.0932-0.0538 0.0761 ( 1555 PWs) bands (ev): -16.0054 -16.0054 -14.9682 -14.9682 -0.9550 -0.9550 -0.9142 -0.9142 -0.6058 -0.6058 0.3614 0.3614 0.4162 0.4162 3.4304 3.4304 3.6390 3.6390 3.6848 3.6848 4.2422 4.2422 4.2490 4.2490 4.3515 4.3515 8.2699 8.2699 16.8301 16.8301 17.5293 17.5293 17.8135 17.8135 k = 0.1017-0.0587 0.0830 ( 1555 PWs) bands (ev): -15.9987 -15.9987 -14.9742 -14.9742 -0.9468 -0.9468 -0.8993 -0.8993 -0.5905 -0.5905 0.3535 0.3535 0.4191 0.4191 3.3745 3.3745 3.6130 3.6130 3.6600 3.6600 4.2441 4.2441 4.2535 4.2535 4.3543 4.3543 8.3435 8.3435 16.7652 16.7652 17.5400 17.5400 17.8405 17.8405 k = 0.1102-0.0636 0.0900 ( 1551 PWs) bands (ev): -15.9914 -15.9914 -14.9805 -14.9805 -0.9378 -0.9378 -0.8835 -0.8835 -0.5738 -0.5738 0.3448 0.3448 0.4222 0.4222 3.3162 3.3162 3.5851 3.5851 3.6330 3.6330 4.2461 4.2461 4.2587 4.2587 4.3576 4.3576 8.4211 8.4211 16.6946 16.6946 17.5561 17.5561 17.8694 17.8694 k = 0.1186-0.0685 0.0969 ( 1551 PWs) bands (ev): -15.9836 -15.9836 -14.9873 -14.9873 -0.9282 -0.9282 -0.8669 -0.8669 -0.5556 -0.5556 0.3353 0.3353 0.4256 0.4256 3.2558 3.2558 3.5553 3.5553 3.6039 3.6039 4.2481 4.2481 4.2644 4.2644 4.3615 4.3615 8.5025 8.5025 16.6197 16.6197 17.5767 17.5767 17.9001 17.9001 k = 0.1271-0.0734 0.1038 ( 1555 PWs) bands (ev): -15.9754 -15.9754 -14.9945 -14.9945 -0.9180 -0.9180 -0.8496 -0.8496 -0.5360 -0.5360 0.3248 0.3248 0.4292 0.4292 3.1938 3.1938 3.5236 3.5236 3.5728 3.5728 4.2500 4.2500 4.2707 4.2707 4.3661 4.3661 8.5873 8.5873 16.5417 16.5417 17.6011 17.6011 17.9323 17.9323 k = 0.1356-0.0783 0.1107 ( 1555 PWs) bands (ev): -15.9667 -15.9667 -15.0021 -15.0021 -0.9071 -0.9071 -0.8316 -0.8316 -0.5149 -0.5149 0.3136 0.3136 0.4330 0.4330 3.1306 3.1306 3.4901 3.4901 3.5399 3.5399 4.2518 4.2518 4.2776 4.2776 4.3712 4.3712 8.6752 8.6752 16.4614 16.4614 17.6288 17.6288 17.9661 17.9661 k = 0.1441-0.0832 0.1176 ( 1555 PWs) bands (ev): -15.9575 -15.9575 -15.0100 -15.0100 -0.8955 -0.8955 -0.8130 -0.8130 -0.4923 -0.4923 0.3015 0.3015 0.4371 0.4371 3.0667 3.0667 3.4549 3.4549 3.5050 3.5050 4.2535 4.2535 4.2849 4.2849 4.3770 4.3770 8.7660 8.7660 16.3796 16.3796 17.6593 17.6593 18.0013 18.0013 k = 0.1525-0.0881 0.1246 ( 1559 PWs) bands (ev): -15.9480 -15.9480 -15.0182 -15.0182 -0.8834 -0.8834 -0.7939 -0.7939 -0.4684 -0.4684 0.2886 0.2886 0.4415 0.4415 3.0024 3.0024 3.4179 3.4179 3.4684 3.4684 4.2550 4.2550 4.2929 4.2929 4.3835 4.3835 8.8593 8.8593 16.2971 16.2971 17.6921 17.6921 18.0377 18.0377 k = 0.1610-0.0930 0.1315 ( 1559 PWs) bands (ev): -15.9380 -15.9380 -15.0267 -15.0267 -0.8706 -0.8706 -0.7743 -0.7743 -0.4431 -0.4431 0.2747 0.2747 0.4462 0.4462 2.9379 2.9379 3.3793 3.3793 3.4300 3.4300 4.2565 4.2565 4.3012 4.3012 4.3906 4.3906 8.9550 8.9550 16.2143 16.2143 17.7269 17.7269 18.0752 18.0752 k = 0.1695-0.0979 0.1384 ( 1559 PWs) bands (ev): -15.9277 -15.9277 -15.0355 -15.0355 -0.8573 -0.8573 -0.7542 -0.7542 -0.4165 -0.4165 0.2599 0.2599 0.4512 0.4512 2.8738 2.8738 3.3392 3.3392 3.3901 3.3901 4.2578 4.2578 4.3101 4.3101 4.3982 4.3982 9.0528 9.0528 16.1318 16.1318 17.7634 17.7634 18.1137 18.1137 k = 0.1780-0.1027 0.1453 ( 1563 PWs) bands (ev): -15.9171 -15.9171 -15.0445 -15.0445 -0.8434 -0.8434 -0.7337 -0.7337 -0.3887 -0.3887 0.2441 0.2441 0.4564 0.4564 2.8101 2.8101 3.2976 3.2976 3.3487 3.3487 4.2589 4.2589 4.3194 4.3194 4.4064 4.4064 9.1527 9.1527 16.0498 16.0498 17.8013 17.8013 18.1531 18.1531 k = 0.1864-0.1076 0.1522 ( 1559 PWs) bands (ev): -15.9061 -15.9061 -15.0537 -15.0537 -0.8290 -0.8290 -0.7128 -0.7128 -0.3597 -0.3597 0.2277 0.2277 0.4620 0.4620 2.7472 2.7472 3.2547 3.2547 3.3059 3.3059 4.2599 4.2599 4.3290 4.3290 4.4151 4.4151 9.2543 9.2543 15.9686 15.9686 17.8403 17.8403 18.1932 18.1932 k = 0.1949-0.1125 0.1591 ( 1559 PWs) bands (ev): -15.8949 -15.8949 -15.0631 -15.0631 -0.8141 -0.8141 -0.6915 -0.6915 -0.3297 -0.3297 0.2103 0.2103 0.4679 0.4679 2.6852 2.6852 3.2106 3.2106 3.2617 3.2617 4.2609 4.2609 4.3391 4.3391 4.4243 4.4243 9.3575 9.3575 15.8886 15.8886 17.8803 17.8803 18.2338 18.2338 k = 0.2034-0.1174 0.1661 ( 1571 PWs) bands (ev): -15.8834 -15.8834 -15.0726 -15.0726 -0.7989 -0.7989 -0.6700 -0.6700 -0.2989 -0.2989 0.1919 0.1919 0.4740 0.4740 2.6245 2.6245 3.1652 3.1652 3.2162 3.2162 4.2616 4.2616 4.3494 4.3494 4.4339 4.4339 9.4623 9.4623 15.8100 15.8100 17.9211 17.9211 18.2748 18.2748 k = 0.2119-0.1223 0.1730 ( 1571 PWs) bands (ev): -15.8717 -15.8717 -15.0823 -15.0823 -0.7832 -0.7832 -0.6480 -0.6480 -0.2672 -0.2672 0.1729 0.1729 0.4805 0.4805 2.5651 2.5651 3.1189 3.1189 3.1697 3.1697 4.2623 4.2623 4.3600 4.3600 4.4439 4.4439 9.5685 9.5685 15.7329 15.7329 17.9623 17.9623 18.3161 18.3161 k = 0.2203-0.1272 0.1799 ( 1579 PWs) bands (ev): -15.8598 -15.8598 -15.0921 -15.0921 -0.7673 -0.7673 -0.6259 -0.6259 -0.2348 -0.2348 0.1530 0.1530 0.4874 0.4874 2.5074 2.5074 3.0717 3.0717 3.1222 3.1222 4.2629 4.2629 4.3708 4.3708 4.4542 4.4542 9.6759 9.6759 15.6575 15.6575 18.0039 18.0039 18.3576 18.3576 k = 0.2288-0.1321 0.1868 ( 1587 PWs) bands (ev): -15.8477 -15.8477 -15.1020 -15.1020 -0.7511 -0.7511 -0.6033 -0.6033 -0.2019 -0.2019 0.1323 0.1323 0.4947 0.4947 2.4513 2.4513 3.0236 3.0236 3.0738 3.0738 4.2634 4.2634 4.3818 4.3818 4.4647 4.4647 9.7845 9.7845 15.5840 15.5840 18.0457 18.0457 18.3991 18.3991 k = 0.2373-0.1370 0.1937 ( 1587 PWs) bands (ev): -15.8355 -15.8355 -15.1119 -15.1119 -0.7346 -0.7346 -0.5804 -0.5804 -0.1685 -0.1685 0.1114 0.1114 0.5024 0.5024 2.3971 2.3971 2.9748 2.9748 3.0246 3.0246 4.2638 4.2638 4.3931 4.3931 4.4755 4.4755 9.8942 9.8942 15.5124 15.5124 18.0875 18.0875 18.4405 18.4405 k = 0.2458-0.1419 0.2007 ( 1587 PWs) bands (ev): -15.8232 -15.8232 -15.1218 -15.1218 -0.7181 -0.7181 -0.5571 -0.5571 -0.1349 -0.1349 0.0899 0.0899 0.5106 0.5106 2.3448 2.3448 2.9254 2.9254 2.9746 2.9746 4.2642 4.2642 4.4044 4.4044 4.4865 4.4865 10.0048 10.0048 15.4428 15.4428 18.1291 18.1291 18.4817 18.4817 k = 0.2542-0.1468 0.2076 ( 1587 PWs) bands (ev): -15.8109 -15.8109 -15.1316 -15.1316 -0.7016 -0.7016 -0.5336 -0.5336 -0.1011 -0.1011 0.0683 0.0683 0.5192 0.5192 2.2946 2.2946 2.8756 2.8756 2.9241 2.9241 4.2645 4.2645 4.4158 4.4158 4.4976 4.4976 10.1164 10.1164 15.3753 15.3753 18.1704 18.1704 18.5225 18.5225 k = 0.2627-0.1517 0.2145 ( 1587 PWs) bands (ev): -15.7985 -15.7985 -15.1415 -15.1415 -0.6853 -0.6853 -0.5099 -0.5099 -0.0674 -0.0674 0.0466 0.0466 0.5283 0.5283 2.2464 2.2464 2.8253 2.8253 2.8731 2.8731 4.2647 4.2647 4.4273 4.4273 4.5088 4.5088 10.2287 10.2287 15.3100 15.3100 18.2112 18.2112 18.5628 18.5628 k = 0.2712-0.1566 0.2214 ( 1588 PWs) bands (ev): -15.7861 -15.7861 -15.1513 -15.1513 -0.6693 -0.6693 -0.4859 -0.4859 -0.0338 -0.0338 0.0250 0.0250 0.5379 0.5379 2.2004 2.2004 2.7747 2.7747 2.8217 2.8217 4.2649 4.2649 4.4388 4.4388 4.5201 4.5201 10.3417 10.3417 15.2469 15.2469 18.2513 18.2513 18.6026 18.6026 k = 0.2797-0.1615 0.2283 ( 1580 PWs) bands (ev): -15.7738 -15.7738 -15.1609 -15.1609 -0.6538 -0.6538 -0.4617 -0.4617 -0.0006 -0.0006 0.0042 0.0042 0.5481 0.5481 2.1566 2.1566 2.7240 2.7240 2.7700 2.7700 4.2651 4.2651 4.4503 4.4503 4.5314 4.5314 10.4553 10.4553 15.1860 15.1860 18.2905 18.2905 18.6416 18.6416 k = 0.2881-0.1664 0.2353 ( 1580 PWs) bands (ev): -15.7616 -15.7616 -15.1705 -15.1705 -0.6392 -0.6392 -0.4374 -0.4374 -0.0162 -0.0162 0.0322 0.0322 0.5588 0.5588 2.1150 2.1150 2.6733 2.6733 2.7181 2.7181 4.2652 4.2652 4.4616 4.4616 4.5426 4.5426 10.5694 10.5694 15.1275 15.1275 18.3287 18.3287 18.6799 18.6799 k = 0.2966-0.1712 0.2422 ( 1580 PWs) bands (ev): -15.7494 -15.7494 -15.1799 -15.1799 -0.6257 -0.6257 -0.4130 -0.4130 -0.0355 -0.0355 0.0643 0.0643 0.5702 0.5702 2.0756 2.0756 2.6225 2.6225 2.6662 2.6662 4.2652 4.2652 4.4729 4.4729 4.5538 4.5538 10.6839 10.6839 15.0712 15.0712 18.3656 18.3656 18.7173 18.7173 k = 0.3051-0.1761 0.2491 ( 1580 PWs) bands (ev): -15.7375 -15.7375 -15.1891 -15.1891 -0.6135 -0.6135 -0.3886 -0.3886 -0.0533 -0.0533 0.0957 0.0957 0.5821 0.5821 2.0384 2.0384 2.5720 2.5720 2.6144 2.6144 4.2652 4.2652 4.4840 4.4840 4.5648 4.5648 10.7987 10.7987 15.0172 15.0172 18.4007 18.4007 18.7536 18.7536 k = 0.3136-0.1810 0.2560 ( 1580 PWs) bands (ev): -15.7257 -15.7257 -15.1981 -15.1981 -0.6031 -0.6031 -0.3641 -0.3641 -0.0693 -0.0693 0.1262 0.1262 0.5948 0.5948 2.0034 2.0034 2.5218 2.5218 2.5627 2.5627 4.2652 4.2652 4.4950 4.4950 4.5757 4.5757 10.9137 10.9137 14.9656 14.9656 18.4335 18.4335 18.7890 18.7890 k = 0.3220-0.1859 0.2629 ( 1580 PWs) bands (ev): -15.7141 -15.7141 -15.2069 -15.2069 -0.5946 -0.5946 -0.3398 -0.3398 -0.0830 -0.0830 0.1558 0.1558 0.6080 0.6080 1.9705 1.9705 2.4720 2.4720 2.5113 2.5113 4.2652 4.2652 4.5057 4.5057 4.5863 4.5863 11.0287 11.0287 14.9163 14.9163 18.4626 18.4626 18.8232 18.8232 k = 0.3305-0.1908 0.2699 ( 1580 PWs) bands (ev): -15.7029 -15.7029 -15.2155 -15.2155 -0.5885 -0.5885 -0.3156 -0.3156 -0.0941 -0.0941 0.1843 0.1843 0.6218 0.6218 1.9397 1.9397 2.4228 2.4228 2.4603 2.4603 4.2651 4.2651 4.5162 4.5162 4.5968 4.5968 11.1435 11.1435 14.8693 14.8693 18.4849 18.4849 18.8561 18.8561 k = 0.3390-0.1957 0.2768 ( 1580 PWs) bands (ev): -15.6919 -15.6919 -15.2238 -15.2238 -0.5851 -0.5851 -0.2917 -0.2917 -0.1021 -0.1021 0.2118 0.2118 0.6362 0.6362 1.9110 1.9110 2.3742 2.3742 2.4099 2.4099 4.2650 4.2650 4.5265 4.5265 4.6070 4.6070 11.2581 11.2581 14.8247 14.8247 18.4908 18.4908 18.8026 18.8026 k = 0.3475-0.2006 0.2837 ( 1580 PWs) bands (ev): -15.6812 -15.6812 -15.2318 -15.2318 -0.5843 -0.5843 -0.2681 -0.2681 -0.1070 -0.1070 0.2380 0.2380 0.6511 0.6511 1.8843 1.8843 2.3264 2.3264 2.3602 2.3602 4.2649 4.2649 4.5364 4.5364 4.6168 4.6168 11.3721 11.3721 14.7823 14.7823 18.4526 18.4526 18.7073 18.7073 k = 0.3559-0.2055 0.2906 ( 1580 PWs) bands (ev): -15.6709 -15.6709 -15.2395 -15.2395 -0.5863 -0.5863 -0.2450 -0.2450 -0.1086 -0.1086 0.2631 0.2631 0.6664 0.6664 1.8595 1.8595 2.2796 2.2796 2.3113 2.3113 4.2648 4.2648 4.5459 4.5459 4.6264 4.6264 11.4853 11.4853 14.7423 14.7423 18.3494 18.3494 18.6786 18.6786 k = 0.3644-0.2104 0.2975 ( 1584 PWs) bands (ev): -15.6610 -15.6610 -15.2468 -15.2468 -0.5910 -0.5910 -0.2224 -0.2224 -0.1072 -0.1072 0.2870 0.2870 0.6819 0.6819 1.8367 1.8367 2.2339 2.2339 2.2635 2.2635 4.2647 4.2647 4.5551 4.5551 4.6355 4.6355 11.5975 11.5975 14.7045 14.7045 18.2134 18.2134 18.6846 18.6846 k = 0.3729-0.2153 0.3045 ( 1588 PWs) bands (ev): -15.6515 -15.6515 -15.2538 -15.2538 -0.5979 -0.5979 -0.2005 -0.2005 -0.1029 -0.1029 0.3098 0.3098 0.6977 0.6977 1.8158 1.8158 2.1894 2.1894 2.2167 2.2167 4.2644 4.2644 4.5639 4.5639 4.6443 4.6443 11.7083 11.7083 14.6691 14.6691 18.0689 18.0689 18.7013 18.7013 k = 0.3814-0.2202 0.3114 ( 1588 PWs) bands (ev): -15.6424 -15.6424 -15.2605 -15.2605 -0.6066 -0.6066 -0.1793 -0.1793 -0.0962 -0.0962 0.3314 0.3314 0.7135 0.7135 1.7967 1.7967 2.1463 2.1463 2.1713 2.1713 4.2643 4.2643 4.5722 4.5722 4.6526 4.6526 11.8174 11.8174 14.6358 14.6358 17.9241 17.9241 18.7212 18.7212 k = 0.3898-0.2251 0.3183 ( 1592 PWs) bands (ev): -15.6339 -15.6339 -15.2667 -15.2667 -0.6166 -0.6166 -0.1591 -0.1591 -0.0874 -0.0874 0.3518 0.3518 0.7291 0.7291 1.7793 1.7793 2.1048 2.1048 2.1275 2.1275 4.2641 4.2641 4.5801 4.5801 4.6605 4.6605 11.9243 11.9243 14.6048 14.6048 17.7818 17.7818 18.7416 18.7416 k = 0.3983-0.2300 0.3252 ( 1592 PWs) bands (ev): -15.6259 -15.6259 -15.2726 -15.2726 -0.6276 -0.6276 -0.1398 -0.1398 -0.0772 -0.0772 0.3712 0.3712 0.7444 0.7444 1.7637 1.7637 2.0650 2.0650 2.0853 2.0853 4.2639 4.2639 4.5875 4.5875 4.6679 4.6679 12.0285 12.0285 14.5760 14.5760 17.6439 17.6439 18.7616 18.7616 k = 0.4068-0.2349 0.3321 ( 1592 PWs) bands (ev): -15.6184 -15.6184 -15.2780 -15.2780 -0.6391 -0.6391 -0.1217 -0.1217 -0.0658 -0.0658 0.3896 0.3896 0.7593 0.7593 1.7499 1.7499 2.0270 2.0270 2.0451 2.0451 4.2638 4.2638 4.5944 4.5944 4.6748 4.6748 12.1295 12.1295 14.5494 14.5494 17.5112 17.5112 18.7805 18.7805 k = 0.4153-0.2397 0.3391 ( 1592 PWs) bands (ev): -15.6115 -15.6115 -15.2830 -15.2830 -0.6508 -0.6508 -0.1048 -0.1048 -0.0539 -0.0539 0.4068 0.4068 0.7736 0.7736 1.7377 1.7377 1.9912 1.9912 2.0071 2.0071 4.2636 4.2636 4.6008 4.6008 4.6812 4.6812 12.2265 12.2265 14.5250 14.5250 17.3849 17.3849 18.7982 18.7982 k = 0.4237-0.2446 0.3460 ( 1600 PWs) bands (ev): -15.6052 -15.6052 -15.2876 -15.2876 -0.6623 -0.6623 -0.0894 -0.0894 -0.0420 -0.0420 0.4228 0.4228 0.7870 0.7870 1.7271 1.7271 1.9575 1.9575 1.9715 1.9715 4.2634 4.2634 4.6066 4.6066 4.6870 4.6870 12.3189 12.3189 14.5027 14.5027 17.2659 17.2659 18.8145 18.8145 k = 0.4322-0.2495 0.3529 ( 1592 PWs) bands (ev): -15.5994 -15.5994 -15.2917 -15.2917 -0.6730 -0.6730 -0.0751 -0.0751 -0.0300 -0.0300 0.4377 0.4377 0.7995 0.7995 1.7182 1.7182 1.9264 1.9264 1.9386 1.9386 4.2633 4.2633 4.6119 4.6119 4.6924 4.6924 12.4057 12.4057 14.4827 14.4827 17.1552 17.1552 18.8292 18.8292 k = 0.4407-0.2544 0.3598 ( 1592 PWs) bands (ev): -15.5943 -15.5943 -15.2953 -15.2953 -0.6832 -0.6832 -0.0624 -0.0624 -0.0187 -0.0187 0.4514 0.4514 0.8109 0.8109 1.7109 1.7109 1.8978 1.8978 1.9086 1.9086 4.2632 4.2632 4.6166 4.6166 4.6971 4.6971 12.4861 12.4861 14.4648 14.4648 17.0537 17.0537 18.8423 18.8423 k = 0.4492-0.2593 0.3667 ( 1596 PWs) bands (ev): -15.5899 -15.5899 -15.2985 -15.2985 -0.6924 -0.6924 -0.0513 -0.0513 -0.0082 -0.0082 0.4636 0.4636 0.8211 0.8211 1.7049 1.7049 1.8720 1.8720 1.8819 1.8819 4.2631 4.2631 4.6207 4.6207 4.7012 4.7012 12.5589 12.5589 14.4491 14.4491 16.9627 16.9627 18.8537 18.8537 k = 0.4576-0.2642 0.3737 ( 1588 PWs) bands (ev): -15.5861 -15.5861 -15.3012 -15.3012 -0.7004 -0.7004 -0.0417 -0.0417 0.0014 0.0014 0.4744 0.4744 0.8300 0.8300 1.7007 1.7007 1.8494 1.8494 1.8587 1.8587 4.2630 4.2630 4.6242 4.6242 4.7047 4.7047 12.6232 12.6232 14.4357 14.4357 16.8831 16.8831 18.8634 18.8634 k = 0.4661-0.2691 0.3806 ( 1588 PWs) bands (ev): -15.5829 -15.5829 -15.3035 -15.3035 -0.7071 -0.7071 -0.0339 -0.0339 0.0094 0.0094 0.4834 0.4834 0.8374 0.8374 1.6978 1.6978 1.8300 1.8300 1.8393 1.8393 4.2629 4.2629 4.6271 4.6271 4.7075 4.7075 12.6777 12.6777 14.4246 14.4246 16.8161 16.8161 18.8714 18.8714 k = 0.4746-0.2740 0.3875 ( 1588 PWs) bands (ev): -15.5805 -15.5805 -15.3052 -15.3052 -0.7125 -0.7125 -0.0278 -0.0278 0.0158 0.0158 0.4906 0.4906 0.8432 0.8432 1.6960 1.6960 1.8143 1.8143 1.8239 1.8239 4.2628 4.2628 4.6293 4.6293 4.7098 4.7098 12.7215 12.7215 14.4158 14.4158 16.7628 16.7628 18.8777 18.8777 k = 0.4831-0.2789 0.3944 ( 1588 PWs) bands (ev): -15.5787 -15.5787 -15.3064 -15.3064 -0.7164 -0.7164 -0.0234 -0.0234 0.0206 0.0206 0.4959 0.4959 0.8475 0.8475 1.6951 1.6951 1.8027 1.8027 1.8127 1.8127 4.2628 4.2628 4.6310 4.6310 4.7114 4.7114 12.7535 12.7535 14.4095 14.4095 16.7239 16.7239 18.8821 18.8821 k = 0.4915-0.2838 0.4013 ( 1588 PWs) bands (ev): -15.5777 -15.5777 -15.3072 -15.3072 -0.7187 -0.7187 -0.0208 -0.0208 0.0235 0.0235 0.4991 0.4991 0.8500 0.8500 1.6947 1.6947 1.7954 1.7954 1.8060 1.8060 4.2627 4.2627 4.6319 4.6319 4.7124 4.7124 12.7731 12.7731 14.4057 14.4057 16.7003 16.7003 18.8848 18.8848 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -15.5773 -15.5773 -15.3074 -15.3074 -0.7195 -0.7195 -0.0199 -0.0199 0.0244 0.0244 0.5001 0.5001 0.8509 0.8509 1.6946 1.6946 1.7930 1.7930 1.8037 1.8037 4.2627 4.2627 4.6322 4.6322 4.7127 4.7127 12.7797 12.7797 14.4044 14.4044 16.6924 16.6924 18.8857 18.8857 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -15.5773 -15.5773 -15.3074 -15.3074 -0.7195 -0.7195 -0.0199 -0.0199 0.0244 0.0244 0.5001 0.5001 0.8509 0.8509 1.6946 1.6946 1.7930 1.7930 1.8037 1.8037 4.2627 4.2627 4.6322 4.6322 4.7127 4.7127 12.7797 12.7797 14.4044 14.4044 16.6924 16.6924 18.8857 18.8857 k = 0.5000-0.2791 0.4151 ( 1588 PWs) bands (ev): -15.5772 -15.5772 -15.3076 -15.3076 -0.7190 -0.7190 -0.0201 -0.0201 0.0246 0.0246 0.4998 0.4998 0.8497 0.8497 1.6892 1.6892 1.7966 1.7966 1.8080 1.8080 4.2624 4.2624 4.6313 4.6313 4.7118 4.7118 12.7798 12.7798 14.4072 14.4072 16.6908 16.6908 18.8854 18.8854 k = 0.5000-0.2694 0.4219 ( 1588 PWs) bands (ev): -15.5766 -15.5766 -15.3082 -15.3082 -0.7173 -0.7173 -0.0208 -0.0208 0.0251 0.0251 0.4987 0.4987 0.8462 0.8462 1.6752 1.6752 1.8054 1.8054 1.8203 1.8203 4.2615 4.2615 4.6283 4.6283 4.7092 4.7092 12.7804 12.7804 14.4155 14.4155 16.6860 16.6860 18.8836 18.8836 k = 0.5000-0.2598 0.4287 ( 1588 PWs) bands (ev): -15.5757 -15.5757 -15.3092 -15.3092 -0.7146 -0.7146 -0.0218 -0.0218 0.0260 0.0260 0.4970 0.4970 0.8405 0.8405 1.6567 1.6567 1.8181 1.8181 1.8379 1.8379 4.2599 4.2599 4.6225 4.6225 4.7056 4.7056 12.7813 12.7813 14.4294 14.4294 16.6782 16.6782 18.8780 18.8780 k = 0.5000-0.2502 0.4355 ( 1586 PWs) bands (ev): -15.5745 -15.5745 -15.3105 -15.3105 -0.7107 -0.7107 -0.0232 -0.0232 0.0273 0.0273 0.4947 0.4947 0.8327 0.8327 1.6362 1.6362 1.8348 1.8348 1.8581 1.8581 4.2578 4.2578 4.6131 4.6131 4.7020 4.7020 12.7826 12.7826 14.4488 14.4488 16.6676 16.6676 18.8653 18.8653 k = 0.5000-0.2406 0.4423 ( 1584 PWs) bands (ev): -15.5729 -15.5729 -15.3122 -15.3122 -0.7058 -0.7058 -0.0251 -0.0251 0.0289 0.0289 0.4917 0.4917 0.8230 0.8230 1.6146 1.6146 1.8554 1.8554 1.8798 1.8798 4.2552 4.2552 4.5991 4.5991 4.6992 4.6992 12.7842 12.7842 14.4735 14.4735 16.6544 16.6544 18.8424 18.8424 k = 0.5000-0.2309 0.4491 ( 1582 PWs) bands (ev): -15.5710 -15.5710 -15.3143 -15.3143 -0.6999 -0.6999 -0.0275 -0.0275 0.0309 0.0309 0.4881 0.4881 0.8115 0.8115 1.5928 1.5928 1.8791 1.8791 1.9026 1.9026 4.2521 4.2521 4.5801 4.5801 4.6979 4.6979 12.7861 12.7861 14.5036 14.5036 16.6390 16.6390 18.8077 18.8077 k = 0.5000-0.2213 0.4559 ( 1578 PWs) bands (ev): -15.5687 -15.5687 -15.3167 -15.3167 -0.6929 -0.6929 -0.0302 -0.0302 0.0333 0.0333 0.4840 0.4840 0.7986 0.7986 1.5710 1.5710 1.9046 1.9046 1.9277 1.9277 4.2485 4.2485 4.5562 4.5562 4.6979 4.6979 12.7883 12.7883 14.5389 14.5389 16.6216 16.6216 18.7614 18.7614 k = 0.5000-0.2117 0.4627 ( 1582 PWs) bands (ev): -15.5661 -15.5661 -15.3195 -15.3195 -0.6850 -0.6850 -0.0335 -0.0335 0.0360 0.0360 0.4794 0.4794 0.7841 0.7841 1.5494 1.5494 1.9293 1.9293 1.9567 1.9567 4.2446 4.2446 4.5276 4.5276 4.6992 4.6992 12.7908 12.7908 14.5793 14.5793 16.6027 16.6027 18.7047 18.7047 k = 0.5000-0.2021 0.4695 ( 1578 PWs) bands (ev): -15.5631 -15.5631 -15.3227 -15.3227 -0.6761 -0.6761 -0.0371 -0.0371 0.0392 0.0392 0.4744 0.4744 0.7686 0.7686 1.5283 1.5283 1.9520 1.9520 1.9908 1.9908 4.2403 4.2403 4.4946 4.4946 4.7014 4.7014 12.7936 12.7936 14.6247 14.6247 16.5825 16.5825 18.6388 18.6388 k = 0.5000-0.1925 0.4763 ( 1582 PWs) bands (ev): -15.5599 -15.5599 -15.3262 -15.3262 -0.6664 -0.6664 -0.0413 -0.0413 0.0427 0.0427 0.4690 0.4690 0.7519 0.7519 1.5078 1.5078 1.9729 1.9729 2.0292 2.0292 4.2358 4.2358 4.4577 4.4577 4.7043 4.7043 12.7965 12.7965 14.6748 14.6748 16.5614 16.5614 18.5651 18.5651 k = 0.5000-0.1828 0.4831 ( 1582 PWs) bands (ev): -15.5563 -15.5563 -15.3300 -15.3300 -0.6557 -0.6557 -0.0460 -0.0460 0.0466 0.0466 0.4634 0.4634 0.7345 0.7345 1.4881 1.4881 1.9926 1.9926 2.0712 2.0712 4.2310 4.2310 4.4170 4.4170 4.7078 4.7078 12.7997 12.7997 14.7296 14.7296 16.5397 16.5397 18.4847 18.4847 k = 0.5000-0.1732 0.4899 ( 1590 PWs) bands (ev): -15.5524 -15.5524 -15.3342 -15.3342 -0.6443 -0.6443 -0.0512 -0.0512 0.0509 0.0509 0.4574 0.4574 0.7161 0.7161 1.4691 1.4691 2.0112 2.0112 2.1163 2.1163 4.2260 4.2260 4.3730 4.3730 4.7115 4.7115 12.8030 12.8030 14.7889 14.7889 16.5178 16.5178 18.3984 18.3984 k = 0.5000-0.1636 0.4967 ( 1588 PWs) bands (ev): -15.5483 -15.5483 -15.3386 -15.3386 -0.6321 -0.6321 -0.0567 -0.0567 0.0557 0.0557 0.4514 0.4514 0.6974 0.6974 1.4511 1.4511 2.0289 2.0289 2.1641 2.1641 4.2208 4.2208 4.3259 4.3259 4.7156 4.7156 12.8064 12.8064 14.8525 14.8525 16.4959 16.4959 18.3072 18.3072 k = 0.5000-0.1540 0.5035 ( 1592 PWs) bands (ev): -15.5438 -15.5438 -15.3433 -15.3433 -0.6192 -0.6192 -0.0628 -0.0628 0.0607 0.0607 0.4452 0.4452 0.6781 0.6781 1.4340 1.4340 2.0457 2.0457 2.2144 2.2144 4.2151 4.2151 4.2765 4.2765 4.7197 4.7197 12.8098 12.8098 14.9202 14.9202 16.4742 16.4742 18.2117 18.2117 k = 0.5000-0.1443 0.5103 ( 1588 PWs) bands (ev): -15.5391 -15.5391 -15.3483 -15.3483 -0.6057 -0.6057 -0.0692 -0.0692 0.0663 0.0663 0.4391 0.4391 0.6587 0.6587 1.4181 1.4181 2.0615 2.0615 2.2669 2.2669 4.2048 4.2048 4.2288 4.2288 4.7239 4.7239 12.8134 12.8134 14.9918 14.9918 16.4529 16.4529 18.1126 18.1126 k = 0.5000-0.1347 0.5171 ( 1588 PWs) bands (ev): -15.5341 -15.5341 -15.3536 -15.3536 -0.5917 -0.5917 -0.0761 -0.0761 0.0722 0.0722 0.4329 0.4329 0.6390 0.6390 1.4031 1.4031 2.0764 2.0764 2.3216 2.3216 4.1629 4.1629 4.2103 4.2103 4.7282 4.7282 12.8169 12.8169 15.0672 15.0672 16.4323 16.4323 18.0103 18.0103 k = 0.5000-0.1251 0.5239 ( 1588 PWs) bands (ev): -15.5289 -15.5289 -15.3591 -15.3591 -0.5773 -0.5773 -0.0833 -0.0833 0.0786 0.0786 0.4267 0.4267 0.6193 0.6193 1.3892 1.3892 2.0903 2.0903 2.3782 2.3782 4.1064 4.1064 4.2042 4.2042 4.7323 4.7323 12.8203 12.8203 15.1460 15.1460 16.4126 16.4126 17.9055 17.9055 k = 0.5000-0.1155 0.5307 ( 1588 PWs) bands (ev): -15.5234 -15.5234 -15.3648 -15.3648 -0.5626 -0.5626 -0.0910 -0.0910 0.0854 0.0854 0.4205 0.4205 0.5997 0.5997 1.3764 1.3764 2.1033 2.1033 2.4366 2.4366 4.0469 4.0469 4.1993 4.1993 4.7363 4.7363 12.8237 12.8237 15.2282 15.2282 16.3938 16.3938 17.7985 17.7985 k = 0.5000-0.1058 0.5375 ( 1586 PWs) bands (ev): -15.5177 -15.5177 -15.3708 -15.3708 -0.5477 -0.5477 -0.0989 -0.0989 0.0925 0.0925 0.4143 0.4143 0.5806 0.5806 1.3647 1.3647 2.1154 2.1154 2.4967 2.4967 3.9852 3.9852 4.1949 4.1949 4.7402 4.7402 12.8270 12.8270 15.3135 15.3135 16.3762 16.3762 17.6897 17.6897 k = 0.5000-0.0962 0.5443 ( 1586 PWs) bands (ev): -15.5118 -15.5118 -15.3769 -15.3769 -0.5328 -0.5328 -0.1072 -0.1072 0.0999 0.0999 0.4080 0.4080 0.5621 0.5621 1.3541 1.3541 2.1264 2.1264 2.5583 2.5583 3.9218 3.9218 4.1908 4.1908 4.7438 4.7438 12.8301 12.8301 15.4017 15.4017 16.3598 16.3598 17.5796 17.5796 k = 0.5000-0.0866 0.5511 ( 1586 PWs) bands (ev): -15.5057 -15.5057 -15.3833 -15.3833 -0.5180 -0.5180 -0.1156 -0.1156 0.1075 0.1075 0.4017 0.4017 0.5444 0.5444 1.3446 1.3446 2.1364 2.1364 2.6214 2.6214 3.8567 3.8567 4.1870 4.1870 4.7472 4.7472 12.8331 12.8331 15.4925 15.4925 16.3448 16.3448 17.4686 17.4686 k = 0.5000-0.0770 0.5579 ( 1590 PWs) bands (ev): -15.4995 -15.4995 -15.3897 -15.3897 -0.5036 -0.5036 -0.1241 -0.1241 0.1153 0.1153 0.3953 0.3953 0.5277 0.5277 1.3361 1.3361 2.1454 2.1454 2.6858 2.6858 3.7904 3.7904 4.1835 4.1835 4.7503 4.7503 12.8358 12.8358 15.5855 15.5855 16.3314 16.3314 17.3570 17.3570 k = 0.5000-0.0674 0.5647 ( 1590 PWs) bands (ev): -15.4931 -15.4931 -15.3964 -15.3964 -0.4897 -0.4897 -0.1325 -0.1325 0.1231 0.1231 0.3888 0.3888 0.5126 0.5126 1.3288 1.3288 2.1533 2.1533 2.7513 2.7513 3.7229 3.7229 4.1804 4.1804 4.7532 4.7532 12.8383 12.8383 15.6806 15.6806 16.3195 16.3195 17.2452 17.2452 k = 0.5000-0.0577 0.5715 ( 1586 PWs) bands (ev): -15.4865 -15.4865 -15.4031 -15.4031 -0.4766 -0.4766 -0.1406 -0.1406 0.1309 0.1309 0.3823 0.3823 0.4993 0.4993 1.3224 1.3224 2.1602 2.1602 2.8180 2.8180 3.6545 3.6545 4.1777 4.1777 4.7556 4.7556 12.8405 12.8405 15.7772 15.7772 16.3095 16.3095 17.1336 17.1336 k = 0.5000-0.0481 0.5784 ( 1584 PWs) bands (ev): -15.4798 -15.4798 -15.4099 -15.4099 -0.4647 -0.4647 -0.1481 -0.1481 0.1383 0.1383 0.3758 0.3758 0.4878 0.4878 1.3171 1.3171 2.1661 2.1661 2.8856 2.8856 3.5853 3.5853 4.1754 4.1754 4.7578 4.7578 12.8424 12.8424 15.8745 15.8745 16.3016 16.3016 17.0228 17.0228 k = 0.5000-0.0385 0.5852 ( 1584 PWs) bands (ev): -15.4730 -15.4730 -15.4168 -15.4168 -0.4542 -0.4542 -0.1550 -0.1550 0.1451 0.1451 0.3696 0.3696 0.4785 0.4785 1.3128 1.3128 2.1709 2.1709 2.9540 2.9540 3.5155 3.5155 4.1735 4.1735 4.7595 4.7595 12.8440 12.8440 15.9712 15.9712 16.2964 16.2964 16.9137 16.9137 k = 0.5000-0.0289 0.5920 ( 1584 PWs) bands (ev): -15.4661 -15.4661 -15.4238 -15.4238 -0.4455 -0.4455 -0.1608 -0.1608 0.1510 0.1510 0.3640 0.3640 0.4712 0.4712 1.3094 1.3094 2.1746 2.1746 3.0230 3.0230 3.4453 3.4453 4.1720 4.1720 4.7609 4.7609 12.8452 12.8452 16.0644 16.0644 16.2956 16.2956 16.8075 16.8075 k = 0.5000-0.0192 0.5988 ( 1584 PWs) bands (ev): -15.4592 -15.4592 -15.4308 -15.4308 -0.4389 -0.4389 -0.1653 -0.1653 0.1556 0.1556 0.3594 0.3594 0.4661 0.4661 1.3070 1.3070 2.1773 2.1773 3.0927 3.0927 3.3748 3.3748 4.1709 4.1709 4.7619 4.7619 12.8461 12.8461 16.1464 16.1464 16.3036 16.3036 16.7077 16.7077 k = 0.5000-0.0096 0.6056 ( 1584 PWs) bands (ev): -15.4523 -15.4523 -15.4378 -15.4378 -0.4348 -0.4348 -0.1681 -0.1681 0.1585 0.1585 0.3565 0.3565 0.4631 0.4631 1.3056 1.3056 2.1789 2.1789 3.1627 3.1627 3.3043 3.3043 4.1702 4.1702 4.7625 4.7625 12.8467 12.8467 16.1996 16.1996 16.3287 16.3287 16.6234 16.6234 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -15.4467 -15.4467 -15.4434 -15.4434 -0.4337 -0.4337 -0.1692 -0.1692 0.1593 0.1593 0.3553 0.3553 0.4618 0.4618 1.3050 1.3050 2.1792 2.1792 3.2269 3.2269 3.2398 3.2398 4.1700 4.1700 4.7627 4.7627 12.8468 12.8468 16.2151 16.2151 16.3500 16.3500 16.5846 16.5846 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -15.4467 -15.4467 -15.4434 -15.4434 -0.4337 -0.4337 -0.1692 -0.1692 0.1593 0.1593 0.3553 0.3553 0.4618 0.4618 1.3050 1.3050 2.1792 2.1792 3.2269 3.2269 3.2398 3.2398 4.1700 4.1700 4.7627 4.7627 12.8468 12.8468 16.2151 16.2151 16.3500 16.3500 16.5846 16.5846 k = 0.4940 0.0103 0.6124 ( 1590 PWs) bands (ev): -15.4502 -15.4502 -15.4399 -15.4399 -0.4345 -0.4345 -0.1683 -0.1683 0.1583 0.1583 0.3558 0.3558 0.4633 0.4633 1.3054 1.3054 2.1796 2.1796 3.1826 3.1826 3.2839 3.2839 4.1704 4.1704 4.7623 4.7623 12.8459 12.8459 16.1938 16.1938 16.3405 16.3405 16.6191 16.6191 k = 0.4881 0.0206 0.6124 ( 1586 PWs) bands (ev): -15.4548 -15.4548 -15.4354 -15.4354 -0.4375 -0.4375 -0.1660 -0.1660 0.1550 0.1550 0.3575 0.3575 0.4670 0.4670 1.3064 1.3064 2.1802 2.1802 3.1324 3.1324 3.3329 3.3329 4.1716 4.1716 4.7609 4.7609 12.8432 12.8432 16.1526 16.1526 16.3052 16.3052 16.7064 16.7064 k = 0.4821 0.0309 0.6124 ( 1586 PWs) bands (ev): -15.4593 -15.4593 -15.4310 -15.4310 -0.4423 -0.4423 -0.1623 -0.1623 0.1496 0.1496 0.3606 0.3606 0.4722 0.4722 1.3080 1.3080 2.1812 2.1812 3.0823 3.0823 3.3810 3.3810 4.1738 4.1738 4.7585 4.7585 12.8391 12.8391 16.1050 16.1050 16.2599 16.2599 16.8171 16.8171 k = 0.4762 0.0412 0.6124 ( 1586 PWs) bands (ev): -15.4635 -15.4635 -15.4269 -15.4269 -0.4487 -0.4487 -0.1573 -0.1573 0.1424 0.1424 0.3653 0.3653 0.4787 0.4787 1.3103 1.3103 2.1826 2.1826 3.0324 3.0324 3.4277 3.4277 4.1771 4.1771 4.7551 4.7551 12.8338 12.8338 16.0542 16.0542 16.2148 16.2148 16.9380 16.9380 k = 0.4702 0.0515 0.6124 ( 1586 PWs) bands (ev): -15.4675 -15.4675 -15.4231 -15.4231 -0.4564 -0.4564 -0.1514 -0.1514 0.1339 0.1339 0.3714 0.3714 0.4861 0.4861 1.3132 1.3132 2.1843 2.1843 2.9829 2.9829 3.4727 3.4727 4.1817 4.1817 4.7506 4.7506 12.8274 12.8274 16.0014 16.0014 16.1731 16.1731 17.0641 17.0641 k = 0.4643 0.0619 0.6124 ( 1587 PWs) bands (ev): -15.4713 -15.4713 -15.4195 -15.4195 -0.4650 -0.4650 -0.1449 -0.1449 0.1246 0.1246 0.3786 0.3786 0.4941 0.4941 1.3168 1.3168 2.1863 2.1863 2.9341 2.9341 3.5156 3.5156 4.1877 4.1877 4.7450 4.7450 12.8204 12.8204 15.9478 15.9478 16.1357 16.1357 17.1936 17.1936 k = 0.4583 0.0722 0.6124 ( 1590 PWs) bands (ev): -15.4748 -15.4748 -15.4161 -15.4161 -0.4743 -0.4743 -0.1379 -0.1379 0.1147 0.1147 0.3866 0.3866 0.5025 0.5025 1.3211 1.3211 2.1886 2.1886 2.8860 2.8860 3.5563 3.5563 4.1953 4.1953 4.7382 4.7382 12.8128 12.8128 15.8945 15.8945 16.1025 16.1025 17.3254 17.3254 k = 0.4524 0.0825 0.6124 ( 1591 PWs) bands (ev): -15.4781 -15.4781 -15.4130 -15.4130 -0.4839 -0.4839 -0.1307 -0.1307 0.1048 0.1048 0.3950 0.3950 0.5111 0.5111 1.3261 1.3261 2.1911 2.1911 2.8389 2.8389 3.5943 3.5943 4.2046 4.2046 4.7303 4.7303 12.8049 12.8049 15.8425 15.8425 16.0730 16.0730 17.4588 17.4588 k = 0.4464 0.0928 0.6124 ( 1589 PWs) bands (ev): -15.4812 -15.4812 -15.4102 -15.4102 -0.4936 -0.4936 -0.1235 -0.1235 0.0950 0.0950 0.4038 0.4038 0.5198 0.5198 1.3318 1.3318 2.1938 2.1938 2.7930 2.7930 3.6293 3.6293 4.2158 4.2158 4.7212 4.7212 12.7968 12.7968 15.7924 15.7924 16.0467 16.0467 17.5934 17.5934 k = 0.4405 0.1031 0.6124 ( 1589 PWs) bands (ev): -15.4840 -15.4840 -15.4076 -15.4076 -0.5032 -0.5032 -0.1166 -0.1166 0.0856 0.0856 0.4125 0.4125 0.5283 0.5283 1.3380 1.3380 2.1968 2.1968 2.7486 2.7486 3.6613 3.6613 4.2291 4.2291 4.7108 4.7108 12.7887 12.7887 15.7450 15.7450 16.0235 16.0235 17.7288 17.7288 k = 0.4345 0.1134 0.6124 ( 1585 PWs) bands (ev): -15.4866 -15.4866 -15.4052 -15.4052 -0.5124 -0.5124 -0.1100 -0.1100 0.0767 0.0767 0.4210 0.4210 0.5367 0.5367 1.3449 1.3449 2.2001 2.2001 2.7059 2.7059 3.6899 3.6899 4.2442 4.2442 4.6994 4.6994 12.7807 12.7807 15.7007 15.7007 16.0028 16.0028 17.8648 17.8648 k = 0.4286 0.1237 0.6124 ( 1585 PWs) bands (ev): -15.4890 -15.4890 -15.4030 -15.4030 -0.5212 -0.5212 -0.1039 -0.1039 0.0686 0.0686 0.4290 0.4290 0.5446 0.5446 1.3521 1.3521 2.2035 2.2035 2.6650 2.6650 3.7152 3.7152 4.2613 4.2613 4.6867 4.6867 12.7731 12.7731 15.6597 15.6597 15.9847 15.9847 18.0010 18.0010 k = 0.4226 0.1340 0.6124 ( 1582 PWs) bands (ev): -15.4911 -15.4911 -15.4011 -15.4011 -0.5293 -0.5293 -0.0983 -0.0983 0.0612 0.0612 0.4366 0.4366 0.5520 0.5520 1.3595 1.3595 2.2072 2.2072 2.6266 2.6266 3.7371 3.7371 4.2800 4.2800 4.6730 4.6730 12.7660 12.7660 15.6225 15.6225 15.9688 15.9688 18.1373 18.1373 k = 0.4167 0.1443 0.6124 ( 1584 PWs) bands (ev): -15.4929 -15.4929 -15.3995 -15.3995 -0.5368 -0.5368 -0.0934 -0.0934 0.0545 0.0545 0.4435 0.4435 0.5588 0.5588 1.3671 1.3671 2.2110 2.2110 2.5907 2.5907 3.7557 3.7557 4.3000 4.3000 4.6583 4.6583 12.7594 12.7594 15.5891 15.5891 15.9550 15.9550 18.2732 18.2732 k = 0.4107 0.1546 0.6124 ( 1580 PWs) bands (ev): -15.4945 -15.4945 -15.3980 -15.3980 -0.5434 -0.5434 -0.0892 -0.0892 0.0489 0.0489 0.4498 0.4498 0.5649 0.5649 1.3745 1.3745 2.2150 2.2150 2.5580 2.5580 3.7713 3.7713 4.3210 4.3210 4.6429 4.6429 12.7534 12.7534 15.5599 15.5599 15.9433 15.9433 18.4086 18.4086 k = 0.4048 0.1650 0.6124 ( 1579 PWs) bands (ev): -15.4959 -15.4959 -15.3968 -15.3968 -0.5492 -0.5492 -0.0856 -0.0856 0.0441 0.0441 0.4552 0.4552 0.5701 0.5701 1.3814 1.3814 2.2190 2.2190 2.5287 2.5287 3.7840 3.7840 4.3423 4.3423 4.6268 4.6268 12.7483 12.7483 15.5349 15.5349 15.9335 15.9335 18.5429 18.5429 k = 0.3988 0.1753 0.6124 ( 1579 PWs) bands (ev): -15.4970 -15.4970 -15.3958 -15.3958 -0.5539 -0.5539 -0.0828 -0.0828 0.0402 0.0402 0.4596 0.4596 0.5745 0.5745 1.3876 1.3876 2.2229 2.2229 2.5036 2.5036 3.7939 3.7939 4.3632 4.3632 4.6108 4.6108 12.7439 12.7439 15.5143 15.5143 15.9256 15.9256 18.6756 18.6756 k = 0.3929 0.1856 0.6124 ( 1575 PWs) bands (ev): -15.4979 -15.4979 -15.3950 -15.3950 -0.5577 -0.5577 -0.0805 -0.0805 0.0373 0.0373 0.4632 0.4632 0.5780 0.5780 1.3928 1.3928 2.2266 2.2266 2.4830 2.4830 3.8015 3.8015 4.3826 4.3826 4.5954 4.5954 12.7405 12.7405 15.4982 15.4982 15.9195 15.9195 18.8054 18.8054 k = 0.3869 0.1959 0.6124 ( 1575 PWs) bands (ev): -15.4985 -15.4985 -15.3944 -15.3944 -0.5604 -0.5604 -0.0790 -0.0790 0.0351 0.0351 0.4657 0.4657 0.5805 0.5805 1.3967 1.3967 2.2295 2.2295 2.4677 2.4677 3.8067 3.8067 4.3991 4.3991 4.5820 4.5820 12.7380 12.7380 15.4867 15.4867 15.9152 15.9152 18.9296 18.9296 k = 0.3810 0.2062 0.6124 ( 1575 PWs) bands (ev): -15.4989 -15.4989 -15.3941 -15.3941 -0.5620 -0.5620 -0.0781 -0.0781 0.0339 0.0339 0.4673 0.4673 0.5820 0.5820 1.3991 1.3991 2.2315 2.2315 2.4582 2.4582 3.8098 3.8098 4.4106 4.4106 4.5724 4.5724 12.7365 12.7365 15.4797 15.4797 15.9126 15.9126 19.0387 19.0387 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.3690 0.2130 0.6025 ( 1576 PWs) bands (ev): -15.4915 -15.4915 -15.4025 -15.4025 -0.5572 -0.5572 -0.0774 -0.0774 0.0263 0.0263 0.4708 0.4708 0.5753 0.5753 1.3904 1.3904 2.2670 2.2670 2.4917 2.4917 3.7575 3.7575 4.4127 4.4127 4.5597 4.5597 12.7183 12.7183 15.5606 15.5606 15.8516 15.8516 19.1290 19.1290 k = 0.3629 0.2095 0.5926 ( 1570 PWs) bands (ev): -15.4836 -15.4836 -15.4114 -15.4114 -0.5530 -0.5530 -0.0760 -0.0760 0.0182 0.0182 0.4729 0.4729 0.5713 0.5713 1.3817 1.3817 2.3025 2.3025 2.5285 2.5285 3.7035 3.7035 4.4111 4.4111 4.5505 4.5505 12.6974 12.6974 15.6296 15.6296 15.8077 15.8077 19.1637 19.1637 k = 0.3569 0.2060 0.5827 ( 1576 PWs) bands (ev): -15.4754 -15.4754 -15.4207 -15.4207 -0.5505 -0.5505 -0.0741 -0.0741 0.0089 0.0089 0.4734 0.4734 0.5708 0.5708 1.3738 1.3738 2.3383 2.3383 2.5653 2.5653 3.6491 3.6491 4.4099 4.4099 4.5412 4.5412 12.6729 12.6729 15.6444 15.6444 15.8202 15.8202 19.1960 19.1960 k = 0.3508 0.2025 0.5729 ( 1576 PWs) bands (ev): -15.4669 -15.4669 -15.4303 -15.4303 -0.5494 -0.5494 -0.0714 -0.0714 -0.0012 -0.0012 0.4725 0.4725 0.5739 0.5739 1.3670 1.3670 2.3747 2.3747 2.6020 2.6020 3.5947 3.5947 4.4089 4.4089 4.5319 4.5319 12.6445 12.6445 15.6040 15.6040 15.8907 15.8907 19.2250 19.2250 k = 0.3448 0.1990 0.5630 ( 1572 PWs) bands (ev): -15.4582 -15.4582 -15.4403 -15.4403 -0.5497 -0.5497 -0.0686 -0.0686 -0.0115 -0.0115 0.4702 0.4702 0.5802 0.5802 1.3615 1.3615 2.4114 2.4114 2.6387 2.6387 3.5407 3.5407 4.4081 4.4081 4.5226 4.5226 12.6120 12.6120 15.5491 15.5491 15.9786 15.9786 19.2506 19.2506 k = 0.3387 0.1956 0.5531 ( 1572 PWs) bands (ev): -15.4516 -15.4516 -15.4481 -15.4481 -0.5514 -0.5514 -0.0666 -0.0666 -0.0215 -0.0215 0.4668 0.4668 0.5887 0.5887 1.3573 1.3573 2.4484 2.4484 2.6754 2.6754 3.4875 3.4875 4.4075 4.4075 4.5133 4.5133 12.5752 12.5752 15.4923 15.4923 16.0715 16.0715 19.2727 19.2727 k = 0.3327 0.1921 0.5432 ( 1568 PWs) bands (ev): -15.4616 -15.4616 -15.4396 -15.4396 -0.5543 -0.5543 -0.0670 -0.0670 -0.0294 -0.0294 0.4628 0.4628 0.5990 0.5990 1.3549 1.3549 2.4857 2.4857 2.7120 2.7120 3.4354 3.4354 4.4068 4.4068 4.5041 4.5041 12.5338 12.5338 15.4370 15.4370 16.1664 16.1664 19.2916 19.2916 k = 0.3266 0.1886 0.5334 ( 1568 PWs) bands (ev): -15.4726 -15.4726 -15.4300 -15.4300 -0.5585 -0.5585 -0.0724 -0.0724 -0.0329 -0.0329 0.4585 0.4585 0.6100 0.6100 1.3543 1.3543 2.5231 2.5231 2.7487 2.7487 3.3847 3.3847 4.4061 4.4061 4.4950 4.4950 12.4876 12.4876 15.3845 15.3845 16.2620 16.2620 19.3076 19.3076 k = 0.3206 0.1851 0.5235 ( 1576 PWs) bands (ev): -15.4839 -15.4839 -15.4202 -15.4202 -0.5637 -0.5637 -0.0829 -0.0829 -0.0322 -0.0322 0.4538 0.4538 0.6212 0.6212 1.3560 1.3560 2.5607 2.5607 2.7854 2.7854 3.3357 3.3357 4.4053 4.4053 4.4860 4.4860 12.4366 12.4366 15.3355 15.3355 16.3578 16.3578 19.3207 19.3207 k = 0.3145 0.1816 0.5136 ( 1576 PWs) bands (ev): -15.4956 -15.4956 -15.4101 -15.4101 -0.5697 -0.5697 -0.0962 -0.0962 -0.0290 -0.0290 0.4491 0.4491 0.6322 0.6322 1.3601 1.3601 2.5984 2.5984 2.8221 2.8221 3.2889 3.2889 4.4043 4.4043 4.4773 4.4773 12.3806 12.3806 15.2906 15.2906 16.4531 16.4531 19.3311 19.3311 k = 0.3085 0.1781 0.5037 ( 1574 PWs) bands (ev): -15.5076 -15.5076 -15.3997 -15.3997 -0.5765 -0.5765 -0.1111 -0.1111 -0.0250 -0.0250 0.4444 0.4444 0.6424 0.6424 1.3670 1.3670 2.6360 2.6360 2.8590 2.8590 3.2444 3.2444 4.4031 4.4031 4.4688 4.4688 12.3197 12.3197 15.2501 15.2501 16.5477 16.5477 19.3387 19.3387 k = 0.3024 0.1746 0.4938 ( 1578 PWs) bands (ev): -15.5199 -15.5199 -15.3891 -15.3891 -0.5839 -0.5839 -0.1271 -0.1271 -0.0208 -0.0208 0.4393 0.4393 0.6513 0.6513 1.3769 1.3769 2.6737 2.6737 2.8958 2.8958 3.2026 3.2026 4.4017 4.4017 4.4606 4.4606 12.2539 12.2539 15.2143 15.2143 16.6411 16.6411 19.3433 19.3433 k = 0.2964 0.1711 0.4840 ( 1578 PWs) bands (ev): -15.5324 -15.5324 -15.3783 -15.3783 -0.5919 -0.5919 -0.1438 -0.1438 -0.0167 -0.0167 0.4340 0.4340 0.6587 0.6587 1.3901 1.3901 2.7112 2.7112 2.9328 2.9328 3.1638 3.1638 4.3998 4.3998 4.4528 4.4528 12.1832 12.1832 15.1834 15.1834 16.7331 16.7331 19.3448 19.3448 k = 0.2903 0.1676 0.4741 ( 1568 PWs) bands (ev): -15.5452 -15.5452 -15.3673 -15.3673 -0.6002 -0.6002 -0.1610 -0.1610 -0.0129 -0.0129 0.4285 0.4285 0.6643 0.6643 1.4067 1.4067 2.7486 2.7486 2.9699 2.9699 3.1283 3.1283 4.3977 4.3977 4.4454 4.4454 12.1078 12.1078 15.1574 15.1574 16.8233 16.8233 19.3430 19.3430 k = 0.2843 0.1641 0.4642 ( 1568 PWs) bands (ev): -15.5582 -15.5582 -15.3561 -15.3561 -0.6090 -0.6090 -0.1787 -0.1787 -0.0097 -0.0097 0.4224 0.4224 0.6676 0.6676 1.4269 1.4269 2.7858 2.7858 3.0071 3.0071 3.0962 3.0962 4.3949 4.3949 4.4385 4.4385 12.0280 12.0280 15.1364 15.1364 16.9114 16.9114 19.3377 19.3377 k = 0.2782 0.1606 0.4543 ( 1572 PWs) bands (ev): -15.5715 -15.5715 -15.3447 -15.3447 -0.6180 -0.6180 -0.1969 -0.1969 -0.0072 -0.0072 0.4158 0.4158 0.6685 0.6685 1.4507 1.4507 2.8226 2.8226 3.0443 3.0443 3.0680 3.0680 4.3916 4.3916 4.4323 4.4323 11.9438 11.9438 15.1203 15.1203 16.9971 16.9971 19.3288 19.3288 k = 0.2722 0.1571 0.4445 ( 1566 PWs) bands (ev): -15.5849 -15.5849 -15.3332 -15.3332 -0.6273 -0.6273 -0.2153 -0.2153 -0.0051 -0.0051 0.4087 0.4087 0.6673 0.6673 1.4781 1.4781 2.8590 2.8590 3.0436 3.0436 3.0820 3.0820 4.3876 4.3876 4.4266 4.4266 11.8557 11.8557 15.1092 15.1092 17.0800 17.0800 19.3160 19.3160 k = 0.2661 0.1536 0.4346 ( 1566 PWs) bands (ev): -15.5986 -15.5986 -15.3215 -15.3215 -0.6368 -0.6368 -0.2341 -0.2341 -0.0040 -0.0040 0.4010 0.4010 0.6637 0.6637 1.5090 1.5090 2.8945 2.8945 3.0238 3.0238 3.1196 3.1196 4.3831 4.3831 4.4215 4.4215 11.7638 11.7638 15.1030 15.1030 17.1600 17.1600 19.2993 19.2993 k = 0.2601 0.1502 0.4247 ( 1572 PWs) bands (ev): -15.6124 -15.6124 -15.3096 -15.3096 -0.6465 -0.6465 -0.2532 -0.2532 -0.0038 -0.0038 0.3927 0.3927 0.6577 0.6577 1.5432 1.5432 2.9282 2.9282 3.0095 3.0095 3.1574 3.1574 4.3781 4.3781 4.4169 4.4169 11.6684 11.6684 15.1015 15.1015 17.2366 17.2366 19.2785 19.2785 k = 0.2540 0.1467 0.4148 ( 1568 PWs) bands (ev): -15.6264 -15.6264 -15.2976 -15.2976 -0.6563 -0.6563 -0.2725 -0.2725 -0.0045 -0.0045 0.3840 0.3840 0.6499 0.6499 1.5805 1.5805 2.9559 2.9559 3.0048 3.0048 3.1953 3.1953 4.3728 4.3728 4.4127 4.4127 11.5699 11.5699 15.1046 15.1046 17.3097 17.3097 19.2535 19.2535 k = 0.2480 0.1432 0.4050 ( 1564 PWs) bands (ev): -15.6405 -15.6405 -15.2856 -15.2856 -0.6662 -0.6662 -0.2920 -0.2920 -0.0063 -0.0063 0.3749 0.3749 0.6405 0.6405 1.6208 1.6208 2.9675 2.9675 3.0199 3.0199 3.2335 3.2335 4.3672 4.3672 4.4088 4.4088 11.4685 11.4685 15.1122 15.1122 17.3789 17.3789 19.2245 19.2245 k = 0.2419 0.1397 0.3951 ( 1564 PWs) bands (ev): -15.6547 -15.6547 -15.2734 -15.2734 -0.6763 -0.6763 -0.3117 -0.3117 -0.0095 -0.0095 0.3655 0.3655 0.6295 0.6295 1.6638 1.6638 2.9684 2.9684 3.0492 3.0492 3.2718 3.2718 4.3615 4.3615 4.4051 4.4051 11.3646 11.3646 15.1242 15.1242 17.4441 17.4441 19.1915 19.1915 k = 0.2359 0.1362 0.3852 ( 1564 PWs) bands (ev): -15.6690 -15.6690 -15.2612 -15.2612 -0.6865 -0.6865 -0.3316 -0.3316 -0.0142 -0.0142 0.3560 0.3560 0.6174 0.6174 1.7093 1.7093 2.9693 2.9693 3.0818 3.0818 3.3102 3.3102 4.3557 4.3557 4.4015 4.4015 11.2583 11.2583 15.1406 15.1406 17.5049 17.5049 19.1546 19.1546 k = 0.2298 0.1327 0.3753 ( 1564 PWs) bands (ev): -15.6833 -15.6833 -15.2489 -15.2489 -0.6967 -0.6967 -0.3517 -0.3517 -0.0205 -0.0205 0.3466 0.3466 0.6044 0.6044 1.7570 1.7570 2.9728 2.9728 3.1150 3.1150 3.3487 3.3487 4.3499 4.3499 4.3978 4.3978 11.1500 11.1500 15.1610 15.1610 17.5611 17.5611 19.1141 19.1141 k = 0.2238 0.1292 0.3654 ( 1568 PWs) bands (ev): -15.6977 -15.6977 -15.2366 -15.2366 -0.7071 -0.7071 -0.3720 -0.3720 -0.0289 -0.0289 0.3375 0.3375 0.5909 0.5909 1.8069 1.8069 2.9793 2.9793 3.1481 3.1481 3.3874 3.3874 4.3442 4.3442 4.3942 4.3942 11.0400 11.0400 15.1855 15.1855 17.6126 17.6126 19.0702 19.0702 k = 0.2177 0.1257 0.3556 ( 1568 PWs) bands (ev): -15.7121 -15.7121 -15.2242 -15.2242 -0.7175 -0.7175 -0.3925 -0.3925 -0.0393 -0.0393 0.3290 0.3290 0.5771 0.5771 1.8587 1.8587 2.9890 2.9890 3.1809 3.1809 3.4261 3.4261 4.3387 4.3387 4.3906 4.3906 10.9285 10.9285 15.2140 15.2140 17.6591 17.6591 19.0233 19.0233 k = 0.2117 0.1222 0.3457 ( 1568 PWs) bands (ev): -15.7265 -15.7265 -15.2119 -15.2119 -0.7280 -0.7280 -0.4130 -0.4130 -0.0519 -0.0519 0.3213 0.3213 0.5634 0.5634 1.9122 1.9122 3.0018 3.0018 3.2131 3.2131 3.4649 3.4649 4.3333 4.3333 4.3869 4.3869 10.8157 10.8157 15.2463 15.2463 17.7006 17.7006 18.9737 18.9737 k = 0.2056 0.1187 0.3358 ( 1564 PWs) bands (ev): -15.7409 -15.7409 -15.1996 -15.1996 -0.7386 -0.7386 -0.4337 -0.4337 -0.0668 -0.0668 0.3147 0.3147 0.5499 0.5499 1.9673 1.9673 3.0174 3.0174 3.2447 3.2447 3.5037 3.5038 4.3280 4.3280 4.3831 4.3831 10.7019 10.7019 15.2823 15.2823 17.7369 17.7369 18.9218 18.9218 k = 0.1996 0.1152 0.3259 ( 1558 PWs) bands (ev): -15.7551 -15.7551 -15.1873 -15.1873 -0.7492 -0.7492 -0.4545 -0.4545 -0.0840 -0.0840 0.3093 0.3093 0.5369 0.5369 2.0239 2.0239 3.0356 3.0356 3.2757 3.2757 3.5425 3.5425 4.3230 4.3230 4.3793 4.3793 10.5873 10.5873 15.3220 15.3220 17.7679 17.7679 18.8680 18.8680 k = 0.1935 0.1117 0.3161 ( 1566 PWs) bands (ev): -15.7694 -15.7694 -15.1751 -15.1751 -0.7599 -0.7599 -0.4755 -0.4755 -0.1036 -0.1036 0.3048 0.3048 0.5241 0.5241 2.0818 2.0818 3.0562 3.0562 3.3059 3.3059 3.5811 3.5811 4.3180 4.3180 4.3755 4.3755 10.4721 10.4721 15.3653 15.3653 17.7936 17.7936 18.8127 18.8127 k = 0.1875 0.1083 0.3062 ( 1570 PWs) bands (ev): -15.7834 -15.7834 -15.1629 -15.1629 -0.7708 -0.7708 -0.4967 -0.4967 -0.1253 -0.1253 0.3019 0.3019 0.5121 0.5121 2.1409 2.1409 3.0790 3.0790 3.3355 3.3355 3.6196 3.6196 4.3133 4.3133 4.3716 4.3716 10.3565 10.3565 15.4121 15.4121 17.8140 17.8140 18.7564 18.7564 k = 0.1815 0.1048 0.2963 ( 1566 PWs) bands (ev): -15.7974 -15.7974 -15.1509 -15.1509 -0.7816 -0.7816 -0.5178 -0.5178 -0.1488 -0.1488 0.3003 0.3003 0.5008 0.5008 2.2011 2.2011 3.1037 3.1037 3.3642 3.3642 3.6579 3.6579 4.3087 4.3087 4.3678 4.3678 10.2408 10.2408 15.4622 15.4622 17.8292 17.8292 18.6995 18.6995 k = 0.1754 0.1013 0.2864 ( 1566 PWs) bands (ev): -15.8112 -15.8112 -15.1390 -15.1390 -0.7924 -0.7924 -0.5391 -0.5391 -0.1740 -0.1740 0.2997 0.2997 0.4903 0.4903 2.2623 2.2623 3.1302 3.1302 3.3921 3.3921 3.6959 3.6959 4.3043 4.3043 4.3639 4.3639 10.1251 10.1251 15.5157 15.5157 17.8391 17.8391 18.6423 18.6423 k = 0.1694 0.0978 0.2766 ( 1566 PWs) bands (ev): -15.8248 -15.8248 -15.1272 -15.1272 -0.8033 -0.8033 -0.5605 -0.5605 -0.2004 -0.2004 0.3003 0.3003 0.4806 0.4806 2.3243 2.3243 3.1581 3.1581 3.4192 3.4192 3.7334 3.7334 4.3000 4.3000 4.3601 4.3601 10.0095 10.0095 15.5723 15.5723 17.8440 17.8440 18.5853 18.5853 k = 0.1633 0.0943 0.2667 ( 1570 PWs) bands (ev): -15.8382 -15.8382 -15.1156 -15.1156 -0.8141 -0.8141 -0.5820 -0.5820 -0.2278 -0.2278 0.3016 0.3016 0.4715 0.4715 2.3872 2.3872 3.1872 3.1872 3.4455 3.4455 3.7705 3.7705 4.2959 4.2959 4.3563 4.3563 9.8944 9.8944 15.6321 15.6321 17.8440 17.8440 18.5288 18.5288 k = 0.1573 0.0908 0.2568 ( 1570 PWs) bands (ev): -15.8513 -15.8513 -15.1042 -15.1042 -0.8249 -0.8249 -0.6035 -0.6035 -0.2559 -0.2559 0.3040 0.3040 0.4633 0.4633 2.4508 2.4508 3.2174 3.2174 3.4708 3.4708 3.8069 3.8069 4.2919 4.2919 4.3527 4.3527 9.7799 9.7799 15.6949 15.6949 17.8393 17.8393 18.4731 18.4731 k = 0.1512 0.0873 0.2469 ( 1570 PWs) bands (ev): -15.8642 -15.8642 -15.0929 -15.0929 -0.8356 -0.8356 -0.6251 -0.6251 -0.2843 -0.2843 0.3070 0.3070 0.4558 0.4558 2.5150 2.5150 3.2483 3.2483 3.4953 3.4953 3.8426 3.8426 4.2881 4.2881 4.3491 4.3491 9.6662 9.6662 15.7605 15.7605 17.8303 17.8303 18.4186 18.4186 k = 0.1452 0.0838 0.2370 ( 1572 PWs) bands (ev): -15.8768 -15.8768 -15.0820 -15.0820 -0.8463 -0.8463 -0.6468 -0.6468 -0.3128 -0.3128 0.3106 0.3106 0.4489 0.4489 2.5798 2.5798 3.2798 3.2798 3.5189 3.5189 3.8775 3.8775 4.2843 4.2843 4.3458 4.3458 9.5534 9.5534 15.8287 15.8287 17.8172 17.8172 18.3653 18.3653 k = 0.1391 0.0803 0.2272 ( 1568 PWs) bands (ev): -15.8891 -15.8891 -15.0712 -15.0712 -0.8568 -0.8568 -0.6684 -0.6684 -0.3410 -0.3410 0.3149 0.3149 0.4429 0.4429 2.6449 2.6449 3.3117 3.3117 3.5415 3.5415 3.9114 3.9114 4.2807 4.2807 4.3427 4.3427 9.4419 9.4419 15.8995 15.8996 17.8004 17.8004 18.3136 18.3136 k = 0.1331 0.0768 0.2173 ( 1564 PWs) bands (ev): -15.9011 -15.9011 -15.0607 -15.0607 -0.8671 -0.8671 -0.6899 -0.6899 -0.3688 -0.3688 0.3194 0.3194 0.4374 0.4374 2.7103 2.7103 3.3438 3.3438 3.5633 3.5633 3.9444 3.9444 4.2771 4.2771 4.3398 4.3398 9.3318 9.3318 15.9727 15.9727 17.7805 17.7805 18.2635 18.2635 k = 0.1270 0.0733 0.2074 ( 1564 PWs) bands (ev): -15.9127 -15.9127 -15.0506 -15.0506 -0.8773 -0.8773 -0.7114 -0.7114 -0.3960 -0.3960 0.3243 0.3243 0.4325 0.4325 2.7759 2.7759 3.3758 3.3758 3.5841 3.5841 3.9760 3.9760 4.2737 4.2737 4.3371 4.3371 9.2233 9.2233 16.0479 16.0479 17.7580 17.7580 18.2151 18.2151 k = 0.1210 0.0698 0.1975 ( 1560 PWs) bands (ev): -15.9239 -15.9239 -15.0407 -15.0407 -0.8872 -0.8872 -0.7327 -0.7327 -0.4222 -0.4222 0.3294 0.3294 0.4281 0.4281 2.8416 2.8416 3.4076 3.4076 3.6039 3.6039 4.0063 4.0063 4.2703 4.2703 4.3348 4.3348 9.1166 9.1166 16.1249 16.1249 17.7334 17.7334 18.1685 18.1685 k = 0.1149 0.0663 0.1877 ( 1556 PWs) bands (ev): -15.9347 -15.9347 -15.0311 -15.0311 -0.8969 -0.8969 -0.7538 -0.7538 -0.4475 -0.4475 0.3347 0.3347 0.4242 0.4242 2.9072 2.9072 3.4390 3.4390 3.6229 3.6229 4.0352 4.0352 4.2670 4.2670 4.3329 4.3329 9.0121 9.0121 16.2034 16.2034 17.7073 17.7073 18.1237 18.1237 k = 0.1089 0.0629 0.1778 ( 1556 PWs) bands (ev): -15.9451 -15.9451 -15.0220 -15.0220 -0.9063 -0.9063 -0.7748 -0.7748 -0.4718 -0.4718 0.3400 0.3400 0.4208 0.4208 2.9725 2.9725 3.4698 3.4698 3.6410 3.6410 4.0623 4.0623 4.2638 4.2638 4.3313 4.3313 8.9099 8.9099 16.2830 16.2830 17.6804 17.6804 18.0807 18.0807 k = 0.1028 0.0594 0.1679 ( 1556 PWs) bands (ev): -15.9551 -15.9551 -15.0131 -15.0131 -0.9154 -0.9154 -0.7953 -0.7953 -0.4949 -0.4949 0.3454 0.3454 0.4178 0.4178 3.0373 3.0373 3.4999 3.4999 3.6581 3.6581 4.0877 4.0877 4.2606 4.2606 4.3302 4.3302 8.8104 8.8104 16.3631 16.3631 17.6534 17.6534 18.0395 18.0395 k = 0.0968 0.0559 0.1580 ( 1558 PWs) bands (ev): -15.9646 -15.9646 -15.0047 -15.0047 -0.9242 -0.9242 -0.8155 -0.8155 -0.5167 -0.5167 0.3507 0.3507 0.4151 0.4151 3.1016 3.1016 3.5291 3.5291 3.6743 3.6743 4.1112 4.1112 4.2575 4.2575 4.3294 4.3294 8.7137 8.7137 16.4433 16.4433 17.6269 17.6269 18.0000 18.0000 k = 0.0907 0.0524 0.1482 ( 1558 PWs) bands (ev): -15.9736 -15.9736 -14.9967 -14.9967 -0.9327 -0.9327 -0.8351 -0.8351 -0.5372 -0.5372 0.3560 0.3560 0.4128 0.4128 3.1649 3.1649 3.5572 3.5572 3.6896 3.6896 4.1326 4.1326 4.2545 4.2545 4.3292 4.3292 8.6203 8.6203 16.5229 16.5229 17.6017 17.6017 17.9624 17.9624 k = 0.0847 0.0489 0.1383 ( 1554 PWs) bands (ev): -15.9821 -15.9821 -14.9891 -14.9891 -0.9406 -0.9406 -0.8539 -0.8539 -0.5563 -0.5563 0.3611 0.3611 0.4108 0.4108 3.2272 3.2272 3.5841 3.5841 3.7040 3.7040 4.1519 4.1519 4.2517 4.2517 4.3295 4.3295 8.5304 8.5304 16.6011 16.6011 17.5785 17.5785 17.9266 17.9266 k = 0.0786 0.0454 0.1284 ( 1554 PWs) bands (ev): -15.9902 -15.9902 -14.9820 -14.9820 -0.9482 -0.9482 -0.8721 -0.8721 -0.5741 -0.5741 0.3661 0.3661 0.4091 0.4091 3.2881 3.2881 3.6097 3.6097 3.7176 3.7176 4.1688 4.1688 4.2490 4.2490 4.3303 4.3303 8.4443 8.4443 16.6768 16.6768 17.5583 17.5583 17.8926 17.8926 k = 0.0726 0.0419 0.1185 ( 1552 PWs) bands (ev): -15.9976 -15.9976 -14.9753 -14.9753 -0.9554 -0.9554 -0.8895 -0.8895 -0.5905 -0.5905 0.3709 0.3709 0.4077 0.4077 3.3473 3.3473 3.6338 3.6338 3.7304 3.7304 4.1835 4.1835 4.2464 4.2464 4.3315 4.3315 8.3624 8.3624 16.7488 16.7488 17.5418 17.5418 17.8607 17.8607 k = 0.0665 0.0384 0.1086 ( 1552 PWs) bands (ev): -16.0046 -16.0046 -14.9691 -14.9691 -0.9621 -0.9621 -0.9058 -0.9058 -0.6056 -0.6056 0.3754 0.3754 0.4064 0.4064 3.4044 3.4044 3.6564 3.6564 3.7423 3.7423 4.1958 4.1958 4.2440 4.2440 4.3331 4.3331 8.2851 8.2851 16.8158 16.8158 17.5302 17.5302 17.8308 17.8308 k = 0.0605 0.0349 0.0988 ( 1552 PWs) bands (ev): -16.0110 -16.0110 -14.9634 -14.9634 -0.9682 -0.9682 -0.9211 -0.9211 -0.6193 -0.6193 0.3797 0.3797 0.4054 0.4054 3.4589 3.4589 3.6773 3.6773 3.7535 3.7535 4.2059 4.2059 4.2417 4.2417 4.3349 4.3349 8.2127 8.2127 16.8763 16.8763 17.5243 17.5243 17.8030 17.8030 k = 0.0544 0.0314 0.0889 ( 1552 PWs) bands (ev): -16.0168 -16.0168 -14.9582 -14.9582 -0.9739 -0.9739 -0.9353 -0.9353 -0.6316 -0.6316 0.3836 0.3836 0.4045 0.4045 3.5104 3.5104 3.6967 3.6967 3.7639 3.7639 4.2138 4.2138 4.2396 4.2396 4.3368 4.3368 8.1457 8.1457 16.9288 16.9288 17.5252 17.5252 17.7775 17.7775 k = 0.0484 0.0279 0.0790 ( 1553 PWs) bands (ev): -16.0220 -16.0220 -14.9535 -14.9535 -0.9790 -0.9790 -0.9482 -0.9482 -0.6426 -0.6426 0.3872 0.3872 0.4037 0.4037 3.5583 3.5583 3.7146 3.7146 3.7735 3.7735 4.2198 4.2198 4.2378 4.2378 4.3386 4.3386 8.0843 8.0843 16.9721 16.9721 17.5331 17.5331 17.7543 17.7543 k = 0.0423 0.0244 0.0691 ( 1553 PWs) bands (ev): -16.0267 -16.0267 -14.9494 -14.9494 -0.9836 -0.9836 -0.9597 -0.9597 -0.6523 -0.6523 0.3904 0.3904 0.4031 0.4031 3.6017 3.6017 3.7312 3.7312 3.7823 3.7823 4.2242 4.2242 4.2361 4.2361 4.3402 4.3402 8.0291 8.0291 17.0059 17.0059 17.5476 17.5476 17.7335 17.7335 k = 0.0363 0.0210 0.0593 ( 1553 PWs) bands (ev): -16.0307 -16.0307 -14.9457 -14.9457 -0.9876 -0.9876 -0.9699 -0.9699 -0.6606 -0.6606 0.3933 0.3933 0.4026 0.4026 3.6398 3.6398 3.7469 3.7469 3.7904 3.7904 4.2271 4.2271 4.2346 4.2346 4.3414 4.3414 7.9803 7.9803 17.0307 17.0307 17.5674 17.5674 17.7154 17.7154 k = 0.0302 0.0175 0.0494 ( 1561 PWs) bands (ev): -16.0341 -16.0341 -14.9427 -14.9427 -0.9910 -0.9910 -0.9787 -0.9787 -0.6677 -0.6677 0.3957 0.3957 0.4020 0.4020 3.6714 3.6714 3.7622 3.7622 3.7975 3.7975 4.2288 4.2288 4.2333 4.2333 4.3422 4.3422 7.9383 7.9383 17.0479 17.0479 17.5900 17.5900 17.6998 17.6998 k = 0.0242 0.0140 0.0395 ( 1553 PWs) bands (ev): -16.0369 -16.0369 -14.9401 -14.9401 -0.9937 -0.9937 -0.9858 -0.9858 -0.6734 -0.6734 0.3978 0.3978 0.4017 0.4017 3.6958 3.6958 3.7775 3.7775 3.8036 3.8036 4.2298 4.2298 4.2322 4.2322 4.3428 4.3428 7.9034 7.9034 17.0591 17.0591 17.6130 17.6130 17.6870 17.6870 k = 0.0181 0.0105 0.0296 ( 1559 PWs) bands (ev): -16.0391 -16.0391 -14.9382 -14.9382 -0.9960 -0.9960 -0.9915 -0.9915 -0.6780 -0.6780 0.3994 0.3994 0.4014 0.4014 3.7129 3.7129 3.7919 3.7919 3.8085 3.8085 4.2301 4.2301 4.2313 4.2313 4.3430 4.3430 7.8760 7.8760 17.0661 17.0661 17.6336 17.6336 17.6769 17.6769 k = 0.0121 0.0070 0.0198 ( 1555 PWs) bands (ev): -16.0407 -16.0407 -14.9368 -14.9368 -0.9976 -0.9976 -0.9954 -0.9954 -0.6811 -0.6811 0.4006 0.4006 0.4012 0.4012 3.7238 3.7238 3.8041 3.8041 3.8121 3.8121 4.2300 4.2300 4.2307 4.2307 4.3430 4.3430 7.8563 7.8563 17.0702 17.0702 17.6499 17.6499 17.6697 17.6697 k = 0.0060 0.0035 0.0099 ( 1579 PWs) bands (ev): -16.0416 -16.0416 -14.9360 -14.9360 -0.9987 -0.9987 -0.9981 -0.9981 -0.6832 -0.6832 0.4007 0.4007 0.4009 0.4009 3.7298 3.7298 3.8122 3.8122 3.8143 3.8143 4.2299 4.2299 4.2300 4.2300 4.3428 4.3428 7.8444 7.8444 17.0722 17.0722 17.6603 17.6603 17.6653 17.6653 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -16.0419 -16.0419 -14.9358 -14.9358 -0.9991 -0.9991 -0.9991 -0.9991 -0.6840 -0.6840 0.4007 0.4007 0.4007 0.4007 3.7317 3.7317 3.8150 3.8150 3.8150 3.8150 4.2298 4.2298 4.2298 4.2298 4.3428 4.3428 7.8404 7.8404 17.0728 17.0728 17.6639 17.6639 17.6639 17.6639 k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -16.0419 -16.0419 -14.9358 -14.9358 -0.9991 -0.9991 -0.9991 -0.9991 -0.6840 -0.6840 0.4007 0.4007 0.4007 0.4007 3.7317 3.7317 3.8150 3.8150 3.8150 3.8150 4.2298 4.2298 4.2298 4.2298 4.3428 4.3428 7.8404 7.8404 17.0728 17.0728 17.6639 17.6639 17.6639 17.6639 k = 0.0098 0.0057 0.0040 ( 1582 PWs) bands (ev): -16.0416 -16.0416 -14.9360 -14.9360 -0.9988 -0.9988 -0.9981 -0.9981 -0.6832 -0.6832 0.4006 0.4006 0.4008 0.4008 3.7299 3.7299 3.8121 3.8121 3.8144 3.8144 4.2298 4.2298 4.2300 4.2300 4.3428 4.3428 7.8443 7.8443 17.0722 17.0722 17.6603 17.6603 17.6653 17.6653 k = 0.0196 0.0113 0.0080 ( 1558 PWs) bands (ev): -16.0407 -16.0407 -14.9367 -14.9367 -0.9976 -0.9976 -0.9955 -0.9955 -0.6811 -0.6811 0.4006 0.4006 0.4012 0.4012 3.7239 3.7239 3.8040 3.8040 3.8124 3.8124 4.2301 4.2301 4.2305 4.2305 4.3430 4.3430 7.8560 7.8560 17.0702 17.0702 17.6500 17.6500 17.6698 17.6698 k = 0.0294 0.0170 0.0120 ( 1555 PWs) bands (ev): -16.0392 -16.0392 -14.9381 -14.9381 -0.9961 -0.9961 -0.9914 -0.9914 -0.6780 -0.6780 0.3999 0.3999 0.4012 0.4012 3.7129 3.7129 3.7921 3.7921 3.8092 3.8092 4.2302 4.2302 4.2309 4.2309 4.3429 4.3429 7.8755 7.8755 17.0662 17.0662 17.6337 17.6337 17.6772 17.6772 k = 0.0392 0.0226 0.0160 ( 1561 PWs) bands (ev): -16.0370 -16.0370 -14.9401 -14.9401 -0.9942 -0.9942 -0.9858 -0.9858 -0.6737 -0.6737 0.3986 0.3986 0.4010 0.4010 3.6955 3.6955 3.7784 3.7784 3.8047 3.8047 4.2304 4.2304 4.2309 4.2309 4.3425 4.3425 7.9026 7.9026 17.0593 17.0593 17.6130 17.6130 17.6874 17.6874 k = 0.0490 0.0283 0.0200 ( 1555 PWs) bands (ev): -16.0342 -16.0342 -14.9426 -14.9426 -0.9915 -0.9915 -0.9785 -0.9785 -0.6680 -0.6680 0.3972 0.3972 0.4009 0.4009 3.6706 3.6706 3.7649 3.7649 3.7989 3.7989 4.2302 4.2302 4.2308 4.2308 4.3419 4.3419 7.9370 7.9370 17.0480 17.0480 17.5901 17.5901 17.7006 17.7006 k = 0.0588 0.0340 0.0240 ( 1555 PWs) bands (ev): -16.0309 -16.0309 -14.9456 -14.9456 -0.9884 -0.9884 -0.9697 -0.9697 -0.6610 -0.6610 0.3954 0.3954 0.4007 0.4007 3.6384 3.6384 3.7520 3.7520 3.7919 3.7919 4.2282 4.2282 4.2313 4.2313 4.3408 4.3408 7.9785 7.9785 17.0308 17.0308 17.5675 17.5675 17.7166 17.7166 k = 0.0686 0.0396 0.0280 ( 1555 PWs) bands (ev): -16.0269 -16.0269 -14.9492 -14.9492 -0.9847 -0.9847 -0.9595 -0.9595 -0.6528 -0.6528 0.3933 0.3933 0.4005 0.4005 3.6000 3.6000 3.7395 3.7395 3.7835 3.7835 4.2245 4.2245 4.2318 4.2318 4.3393 4.3393 8.0269 8.0269 17.0058 17.0058 17.5478 17.5478 17.7354 17.7354 k = 0.0784 0.0453 0.0320 ( 1555 PWs) bands (ev): -16.0223 -16.0223 -14.9533 -14.9533 -0.9805 -0.9805 -0.9478 -0.9478 -0.6434 -0.6434 0.3910 0.3910 0.4004 0.4004 3.5566 3.5566 3.7268 3.7268 3.7739 3.7739 4.2186 4.2186 4.2325 4.2325 4.3376 4.3376 8.0817 8.0817 16.9716 16.9716 17.5337 17.5337 17.7570 17.7570 k = 0.0882 0.0509 0.0360 ( 1555 PWs) bands (ev): -16.0171 -16.0171 -14.9580 -14.9580 -0.9758 -0.9758 -0.9348 -0.9348 -0.6326 -0.6326 0.3886 0.3886 0.4003 0.4003 3.5092 3.5092 3.7136 3.7136 3.7630 3.7630 4.2102 4.2102 4.2332 4.2332 4.3358 4.3358 8.1426 8.1426 16.9273 16.9273 17.5265 17.5265 17.7813 17.7813 k = 0.0980 0.0566 0.0400 ( 1555 PWs) bands (ev): -16.0114 -16.0114 -14.9631 -14.9631 -0.9706 -0.9706 -0.9205 -0.9205 -0.6205 -0.6205 0.3859 0.3859 0.4003 0.4003 3.4586 3.4586 3.6997 3.6997 3.7509 3.7509 4.1988 4.1988 4.2341 4.2341 4.3343 4.3343 8.2094 8.2094 16.8734 16.8734 17.5269 17.5269 17.8083 17.8083 k = 0.1078 0.0623 0.0440 ( 1552 PWs) bands (ev): -16.0050 -16.0050 -14.9688 -14.9688 -0.9650 -0.9650 -0.9050 -0.9050 -0.6072 -0.6072 0.3831 0.3831 0.4005 0.4005 3.4055 3.4055 3.6848 3.6848 3.7375 3.7375 4.1841 4.1841 4.2352 4.2352 4.3332 4.3332 8.2815 8.2815 16.8107 16.8107 17.5347 17.5347 17.8379 17.8379 k = 0.1176 0.0679 0.0480 ( 1552 PWs) bands (ev): -15.9982 -15.9982 -14.9750 -14.9750 -0.9590 -0.9590 -0.8884 -0.8884 -0.5925 -0.5925 0.3802 0.3802 0.4007 0.4007 3.3505 3.3505 3.6689 3.6689 3.7230 3.7230 4.1661 4.1661 4.2364 4.2364 4.3326 4.3326 8.3586 8.3586 16.7408 16.7408 17.5491 17.5491 17.8700 17.8700 k = 0.1275 0.0736 0.0520 ( 1546 PWs) bands (ev): -15.9908 -15.9908 -14.9816 -14.9816 -0.9525 -0.9525 -0.8707 -0.8707 -0.5765 -0.5765 0.3774 0.3774 0.4012 0.4012 3.2938 3.2938 3.6519 3.6519 3.7073 3.7073 4.1446 4.1446 4.2378 4.2378 4.3328 4.3328 8.4404 8.4404 16.6651 16.6651 17.5692 17.5692 17.9045 17.9045 k = 0.1373 0.0792 0.0560 ( 1546 PWs) bands (ev): -15.9828 -15.9828 -14.9887 -14.9887 -0.9457 -0.9457 -0.8522 -0.8522 -0.5592 -0.5592 0.3745 0.3745 0.4017 0.4017 3.2361 3.2361 3.6340 3.6340 3.6904 3.6904 4.1197 4.1197 4.2393 4.2393 4.3334 4.3334 8.5265 8.5265 16.5849 16.5849 17.5943 17.5943 17.9413 17.9413 k = 0.1471 0.0849 0.0600 ( 1546 PWs) bands (ev): -15.9744 -15.9744 -14.9963 -14.9963 -0.9387 -0.9387 -0.8329 -0.8329 -0.5406 -0.5406 0.3718 0.3718 0.4026 0.4026 3.1776 3.1776 3.6150 3.6150 3.6724 3.6724 4.0916 4.0916 4.2409 4.2409 4.3346 4.3346 8.6165 8.6165 16.5012 16.5012 17.6235 17.6235 17.9805 17.9805 k = 0.1569 0.0906 0.0640 ( 1552 PWs) bands (ev): -15.9654 -15.9654 -15.0043 -15.0043 -0.9315 -0.9315 -0.8131 -0.8131 -0.5208 -0.5208 0.3691 0.3691 0.4035 0.4035 3.1185 3.1185 3.5949 3.5949 3.6534 3.6534 4.0604 4.0604 4.2427 4.2427 4.3363 4.3363 8.7101 8.7101 16.4151 16.4151 17.6565 17.6565 18.0217 18.0217 k = 0.1667 0.0962 0.0680 ( 1552 PWs) bands (ev): -15.9560 -15.9560 -15.0128 -15.0128 -0.9239 -0.9239 -0.7926 -0.7926 -0.4997 -0.4997 0.3667 0.3667 0.4049 0.4049 3.0593 3.0593 3.5740 3.5740 3.6333 3.6333 4.0263 4.0263 4.2445 4.2445 4.3383 4.3383 8.8069 8.8069 16.3272 16.3272 17.6926 17.6926 18.0650 18.0650 k = 0.1765 0.1019 0.0720 ( 1552 PWs) bands (ev): -15.9461 -15.9461 -15.0216 -15.0216 -0.9162 -0.9162 -0.7716 -0.7716 -0.4773 -0.4773 0.3647 0.3647 0.4066 0.4066 3.0002 3.0002 3.5521 3.5521 3.6123 3.6123 3.9894 3.9894 4.2466 4.2466 4.3408 4.3408 8.9067 8.9067 16.2382 16.2382 17.7316 17.7316 18.1102 18.1102 k = 0.1863 0.1075 0.0760 ( 1552 PWs) bands (ev): -15.9357 -15.9357 -15.0309 -15.0309 -0.9084 -0.9084 -0.7504 -0.7504 -0.4538 -0.4538 0.3631 0.3631 0.4087 0.4087 2.9414 2.9414 3.5294 3.5294 3.5904 3.5904 3.9501 3.9501 4.2487 4.2487 4.3435 4.3435 9.0092 9.0092 16.1485 16.1485 17.7730 17.7730 18.1571 18.1571 k = 0.1961 0.1132 0.0800 ( 1552 PWs) bands (ev): -15.9249 -15.9249 -15.0406 -15.0406 -0.9004 -0.9004 -0.7289 -0.7289 -0.4292 -0.4292 0.3621 0.3621 0.4111 0.4111 2.8830 2.8830 3.5058 3.5058 3.5677 3.5677 3.9084 3.9084 4.2509 4.2509 4.3465 4.3465 9.1140 9.1140 16.0585 16.0585 17.8166 17.8166 18.2058 18.2058 k = 0.2059 0.1189 0.0841 ( 1552 PWs) bands (ev): -15.9136 -15.9136 -15.0506 -15.0506 -0.8924 -0.8924 -0.7074 -0.7074 -0.4035 -0.4035 0.3617 0.3617 0.4139 0.4139 2.8254 2.8254 3.4815 3.4815 3.5442 3.5442 3.8645 3.8645 4.2533 4.2533 4.3497 4.3497 9.2209 9.2209 15.9684 15.9684 17.8621 17.8621 18.2559 18.2559 k = 0.2157 0.1245 0.0881 ( 1564 PWs) bands (ev): -15.9020 -15.9020 -15.0610 -15.0610 -0.8845 -0.8845 -0.6859 -0.6859 -0.3773 -0.3773 0.3620 0.3620 0.4171 0.4171 2.7686 2.7686 3.4565 3.4565 3.5199 3.5199 3.8185 3.8185 4.2556 4.2556 4.3530 4.3530 9.3296 9.3296 15.8786 15.8786 17.9092 17.9092 18.3074 18.3074 k = 0.2255 0.1302 0.0921 ( 1564 PWs) bands (ev): -15.8900 -15.8900 -15.0718 -15.0718 -0.8765 -0.8765 -0.6645 -0.6645 -0.3501 -0.3501 0.3633 0.3633 0.4208 0.4208 2.7129 2.7129 3.4310 3.4310 3.4951 3.4951 3.7708 3.7708 4.2581 4.2581 4.3565 4.3565 9.4399 9.4399 15.7891 15.7891 17.9578 17.9578 18.3601 18.3601 k = 0.2353 0.1358 0.0961 ( 1567 PWs) bands (ev): -15.8776 -15.8776 -15.0829 -15.0829 -0.8686 -0.8686 -0.6432 -0.6432 -0.3223 -0.3223 0.3656 0.3656 0.4249 0.4249 2.6583 2.6583 3.4049 3.4049 3.4697 3.4697 3.7213 3.7213 4.2606 4.2606 4.3601 4.3601 9.5515 9.5515 15.7002 15.7002 18.0077 18.0077 18.4138 18.4138 k = 0.2451 0.1415 0.1001 ( 1567 PWs) bands (ev): -15.8649 -15.8649 -15.0943 -15.0943 -0.8607 -0.8607 -0.6222 -0.6222 -0.2943 -0.2943 0.3693 0.3693 0.4296 0.4296 2.6051 2.6051 3.3785 3.3785 3.4439 3.4439 3.6704 3.6704 4.2632 4.2632 4.3638 4.3638 9.6641 9.6641 15.6119 15.6119 18.0585 18.0585 18.4684 18.4684 k = 0.2549 0.1472 0.1041 ( 1573 PWs) bands (ev): -15.8519 -15.8519 -15.1060 -15.1060 -0.8531 -0.8531 -0.6016 -0.6016 -0.2661 -0.2661 0.3742 0.3742 0.4346 0.4346 2.5533 2.5533 3.3516 3.3516 3.4177 3.4177 3.6181 3.6181 4.2658 4.2658 4.3675 4.3675 9.7775 9.7775 15.5244 15.5244 18.1101 18.1101 18.5236 18.5236 k = 0.2647 0.1528 0.1081 ( 1573 PWs) bands (ev): -15.8385 -15.8385 -15.1180 -15.1180 -0.8456 -0.8456 -0.5814 -0.5814 -0.2381 -0.2381 0.3809 0.3809 0.4402 0.4402 2.5032 2.5032 3.3245 3.3245 3.3912 3.3912 3.5647 3.5647 4.2684 4.2684 4.3713 4.3713 9.8916 9.8916 15.4376 15.4376 18.1623 18.1623 18.5794 18.5794 k = 0.2745 0.1585 0.1121 ( 1573 PWs) bands (ev): -15.8248 -15.8248 -15.1302 -15.1302 -0.8383 -0.8383 -0.5617 -0.5617 -0.2104 -0.2104 0.3893 0.3893 0.4463 0.4463 2.4547 2.4547 3.2972 3.2972 3.3645 3.3645 3.5103 3.5103 4.2711 4.2711 4.3751 4.3751 10.0060 10.0060 15.3517 15.3517 18.2148 18.2148 18.6354 18.6354 k = 0.2843 0.1641 0.1161 ( 1573 PWs) bands (ev): -15.8109 -15.8109 -15.1427 -15.1427 -0.8312 -0.8312 -0.5425 -0.5425 -0.1834 -0.1834 0.3996 0.3996 0.4529 0.4529 2.4082 2.4082 3.2698 3.2698 3.3378 3.3378 3.4551 3.4551 4.2737 4.2737 4.3789 4.3789 10.1205 10.1205 15.2666 15.2666 18.2674 18.2674 18.6916 18.6916 k = 0.2941 0.1698 0.1201 ( 1573 PWs) bands (ev): -15.7968 -15.7968 -15.1555 -15.1555 -0.8245 -0.8245 -0.5239 -0.5239 -0.1572 -0.1572 0.4120 0.4120 0.4599 0.4599 2.3635 2.3635 3.2423 3.2423 3.3111 3.3111 3.3994 3.3994 4.2763 4.2763 4.3826 4.3826 10.2350 10.2350 15.1824 15.1824 18.3200 18.3200 18.7476 18.7476 k = 0.3039 0.1755 0.1241 ( 1573 PWs) bands (ev): -15.7824 -15.7824 -15.1685 -15.1685 -0.8180 -0.8180 -0.5061 -0.5061 -0.1322 -0.1322 0.4265 0.4265 0.4672 0.4672 2.3210 2.3210 3.2148 3.2148 3.2844 3.2844 3.3433 3.3433 4.2789 4.2789 4.3863 4.3863 10.3490 10.3490 15.0991 15.0991 18.3722 18.3722 18.8032 18.8032 k = 0.3137 0.1811 0.1281 ( 1582 PWs) bands (ev): -15.7678 -15.7678 -15.1817 -15.1817 -0.8120 -0.8120 -0.4892 -0.4892 -0.1084 -0.1084 0.4433 0.4433 0.4749 0.4749 2.2806 2.2806 3.1873 3.1873 3.2580 3.2580 3.2871 3.2871 4.2814 4.2814 4.3899 4.3899 10.4625 10.4625 15.0167 15.0167 18.4239 18.4239 18.8583 18.8583 k = 0.3235 0.1868 0.1321 ( 1588 PWs) bands (ev): -15.7530 -15.7530 -15.1951 -15.1951 -0.8062 -0.8062 -0.4730 -0.4730 -0.0862 -0.0862 0.4621 0.4621 0.4828 0.4828 2.2425 2.2425 3.1594 3.1594 3.2315 3.2315 3.2319 3.2319 4.2838 4.2838 4.3934 4.3934 10.5751 10.5751 14.9353 14.9353 18.4748 18.4748 18.9126 18.9126 k = 0.3333 0.1925 0.1361 ( 1591 PWs) bands (ev): -15.7381 -15.7381 -15.2087 -15.2087 -0.8007 -0.8007 -0.4576 -0.4576 -0.0655 -0.0655 0.4830 0.4830 0.4911 0.4911 2.2068 2.2068 3.1299 3.1299 3.1781 3.1781 3.2064 3.2064 4.2861 4.2861 4.3969 4.3969 10.6866 10.6866 14.8550 14.8550 18.5247 18.5247 18.9659 18.9659 k = 0.3431 0.1981 0.1401 ( 1585 PWs) bands (ev): -15.7230 -15.7230 -15.2225 -15.2225 -0.7955 -0.7955 -0.4431 -0.4431 -0.0461 -0.0461 0.4997 0.4997 0.5060 0.5060 2.1736 2.1736 3.0943 3.0943 3.1317 3.1317 3.1813 3.1813 4.2885 4.2885 4.4002 4.4002 10.7967 10.7967 14.7757 14.7757 18.5734 18.5734 19.0179 19.0179 k = 0.3529 0.2038 0.1441 ( 1585 PWs) bands (ev): -15.7078 -15.7078 -15.2365 -15.2365 -0.7907 -0.7907 -0.4295 -0.4295 -0.0284 -0.0284 0.5083 0.5083 0.5305 0.5305 2.1430 2.1430 3.0474 3.0474 3.0976 3.0976 3.1570 3.1570 4.2907 4.2907 4.4034 4.4034 10.9051 10.9051 14.6976 14.6976 18.6206 18.6206 19.0684 19.0684 k = 0.3627 0.2094 0.1481 ( 1579 PWs) bands (ev): -15.6924 -15.6924 -15.2505 -15.2505 -0.7862 -0.7862 -0.4169 -0.4169 -0.0120 -0.0120 0.5171 0.5171 0.5564 0.5564 2.1150 2.1150 2.9948 2.9948 3.0706 3.0706 3.1335 3.1335 4.2928 4.2928 4.4064 4.4064 11.0114 11.0114 14.6207 14.6207 18.6661 18.6661 19.1171 19.1171 k = 0.3725 0.2151 0.1521 ( 1585 PWs) bands (ev): -15.6770 -15.6770 -15.2648 -15.2648 -0.7821 -0.7821 -0.4053 -0.4053 0.0027 0.0027 0.5256 0.5256 0.5831 0.5831 2.0899 2.0899 2.9412 2.9412 3.0465 3.0465 3.1109 3.1109 4.2948 4.2948 4.4093 4.4093 11.1152 11.1152 14.5454 14.5454 18.7097 18.7097 19.1639 19.1639 k = 0.3824 0.2208 0.1561 ( 1585 PWs) bands (ev): -15.6615 -15.6615 -15.2791 -15.2791 -0.7784 -0.7784 -0.3947 -0.3947 0.0163 0.0163 0.5340 0.5340 0.6103 0.6103 2.0675 2.0675 2.8881 2.8881 3.0241 3.0241 3.0894 3.0894 4.2967 4.2967 4.4120 4.4120 11.2162 11.2162 14.4717 14.4717 18.7511 18.7511 19.2084 19.2084 k = 0.3922 0.2264 0.1601 ( 1586 PWs) bands (ev): -15.6460 -15.6460 -15.2936 -15.2936 -0.7749 -0.7749 -0.3851 -0.3851 0.0286 0.0286 0.5423 0.5423 0.6376 0.6376 2.0481 2.0481 2.8360 2.8360 3.0033 3.0033 3.0690 3.0690 4.2985 4.2985 4.4145 4.4145 11.3138 11.3138 14.4000 14.4000 18.7901 18.7901 19.2504 19.2504 k = 0.4020 0.2321 0.1641 ( 1586 PWs) bands (ev): -15.6305 -15.6305 -15.3081 -15.3081 -0.7719 -0.7719 -0.3765 -0.3765 0.0398 0.0398 0.5502 0.5502 0.6645 0.6645 2.0316 2.0316 2.7855 2.7855 2.9839 2.9839 3.0500 3.0500 4.3001 4.3001 4.4169 4.4169 11.4075 11.4075 14.3307 14.3307 18.8266 18.8266 19.2896 19.2896 k = 0.4118 0.2377 0.1681 ( 1580 PWs) bands (ev): -15.6150 -15.6150 -15.3227 -15.3227 -0.7691 -0.7691 -0.3688 -0.3688 0.0500 0.0500 0.5578 0.5578 0.6908 0.6908 2.0180 2.0180 2.7370 2.7370 2.9661 2.9661 3.0323 3.0323 4.3016 4.3016 4.4190 4.4190 11.4967 11.4967 14.2641 14.2641 18.8602 18.8602 19.3260 19.3260 k = 0.4216 0.2434 0.1721 ( 1580 PWs) bands (ev): -15.5995 -15.5995 -15.3373 -15.3373 -0.7666 -0.7666 -0.3621 -0.3621 0.0590 0.0590 0.5648 0.5648 0.7155 0.7155 2.0073 2.0073 2.6909 2.6909 2.9499 2.9499 3.0162 3.0162 4.3030 4.3030 4.4210 4.4210 11.5806 11.5806 14.2009 14.2009 18.8909 18.8909 19.3591 19.3591 k = 0.4314 0.2491 0.1761 ( 1574 PWs) bands (ev): -15.5842 -15.5842 -15.3519 -15.3519 -0.7645 -0.7645 -0.3561 -0.3561 0.0671 0.0671 0.5714 0.5714 0.7386 0.7386 1.9992 1.9992 2.6478 2.6478 2.9353 2.9353 3.0017 3.0017 4.3042 4.3042 4.4227 4.4227 11.6584 11.6584 14.1417 14.1417 18.9185 18.9185 19.3890 19.3890 k = 0.4412 0.2547 0.1801 ( 1574 PWs) bands (ev): -15.5690 -15.5690 -15.3664 -15.3664 -0.7626 -0.7626 -0.3512 -0.3512 0.0741 0.0741 0.5772 0.5772 0.7595 0.7595 1.9936 1.9936 2.6083 2.6083 2.9225 2.9225 2.9889 2.9889 4.3053 4.3053 4.4242 4.4242 11.7292 11.7292 14.0874 14.0874 18.9427 18.9427 19.4152 19.4152 k = 0.4510 0.2604 0.1841 ( 1568 PWs) bands (ev): -15.5542 -15.5542 -15.3807 -15.3807 -0.7611 -0.7611 -0.3470 -0.3470 0.0801 0.0801 0.5824 0.5824 0.7779 0.7779 1.9903 1.9903 2.5729 2.5729 2.9115 2.9115 2.9779 2.9779 4.3062 4.3062 4.4255 4.4255 11.7919 11.7919 14.0388 14.0388 18.9634 18.9634 19.4377 19.4377 k = 0.4608 0.2660 0.1881 ( 1562 PWs) bands (ev): -15.5398 -15.5398 -15.3945 -15.3945 -0.7598 -0.7598 -0.3437 -0.3437 0.0851 0.0851 0.5867 0.5867 0.7936 0.7936 1.9886 1.9886 2.5425 2.5425 2.9024 2.9024 2.9688 2.9688 4.3069 4.3069 4.4266 4.4266 11.8454 11.8454 13.9970 13.9970 18.9806 18.9806 19.4563 19.4563 k = 0.4706 0.2717 0.1921 ( 1562 PWs) bands (ev): -15.5263 -15.5263 -15.4077 -15.4077 -0.7589 -0.7589 -0.3411 -0.3411 0.0889 0.0889 0.5900 0.5900 0.8059 0.8059 1.9882 1.9882 2.5176 2.5176 2.8953 2.8953 2.9617 2.9617 4.3075 4.3075 4.4274 4.4274 11.8886 11.8886 13.9630 13.9630 18.9940 18.9940 19.4710 19.4710 k = 0.4804 0.2774 0.1961 ( 1562 PWs) bands (ev): -15.5144 -15.5144 -15.4193 -15.4193 -0.7582 -0.7582 -0.3393 -0.3393 0.0917 0.0917 0.5924 0.5924 0.8149 0.8149 1.9884 1.9884 2.4992 2.4992 2.8902 2.8902 2.9565 2.9565 4.3079 4.3079 4.4280 4.4280 11.9203 11.9203 13.9379 13.9379 19.0037 19.0037 19.4815 19.4815 k = 0.4902 0.2830 0.2001 ( 1568 PWs) bands (ev): -15.5056 -15.5056 -15.4279 -15.4279 -0.7578 -0.7578 -0.3383 -0.3383 0.0932 0.0932 0.5938 0.5938 0.8203 0.8203 1.9888 1.9888 2.4878 2.4878 2.8871 2.8871 2.9534 2.9534 4.3082 4.3082 4.4284 4.4284 11.9397 11.9397 13.9224 13.9224 19.0095 19.0095 19.4878 19.4878 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -15.5022 -15.5022 -15.4313 -15.4313 -0.7577 -0.7577 -0.3379 -0.3379 0.0938 0.0938 0.5943 0.5943 0.8221 0.8221 1.9890 1.9890 2.4840 2.4840 2.8861 2.8861 2.9524 2.9524 4.3083 4.3083 4.4285 4.4285 11.9463 11.9463 13.9172 13.9172 19.0115 19.0115 19.4900 19.4900 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -15.5022 -15.5022 -15.4313 -15.4313 -0.7577 -0.7577 -0.3379 -0.3379 0.0938 0.0938 0.5943 0.5943 0.8221 0.8221 1.9890 1.9890 2.4840 2.4840 2.8861 2.8861 2.9524 2.9524 4.3083 4.3083 4.4285 4.4285 11.9463 11.9463 13.9172 13.9172 19.0115 19.0115 19.4900 19.4900 k = 0.5035 0.2787 0.2098 ( 1568 PWs) bands (ev): -15.5021 -15.5021 -15.4313 -15.4313 -0.7573 -0.7573 -0.3374 -0.3374 0.0935 0.0935 0.5940 0.5940 0.8218 0.8218 1.9861 1.9861 2.4847 2.4847 2.8869 2.8869 2.9532 2.9532 4.3084 4.3084 4.4284 4.4284 11.9473 11.9473 13.9189 13.9189 19.0089 19.0089 19.4870 19.4870 k = 0.5069 0.2686 0.2155 ( 1563 PWs) bands (ev): -15.5019 -15.5019 -15.4314 -15.4314 -0.7560 -0.7560 -0.3359 -0.3359 0.0926 0.0926 0.5932 0.5932 0.8211 0.8211 1.9776 1.9776 2.4870 2.4870 2.8889 2.8889 2.9562 2.9562 4.3088 4.3088 4.4284 4.4284 11.9501 11.9501 13.9239 13.9239 19.0011 19.0011 19.4784 19.4784 k = 0.5104 0.2586 0.2211 ( 1557 PWs) bands (ev): -15.5015 -15.5015 -15.4315 -15.4315 -0.7539 -0.7539 -0.3335 -0.3335 0.0912 0.0912 0.5920 0.5920 0.8198 0.8198 1.9640 1.9640 2.4907 2.4907 2.8906 2.8906 2.9623 2.9623 4.3095 4.3095 4.4282 4.4282 11.9549 11.9549 13.9322 13.9322 18.9875 18.9875 19.4649 19.4649 k = 0.5139 0.2486 0.2268 ( 1558 PWs) bands (ev): -15.5009 -15.5009 -15.4316 -15.4316 -0.7512 -0.7512 -0.3302 -0.3302 0.0892 0.0892 0.5901 0.5901 0.8178 0.8178 1.9456 1.9456 2.4959 2.4959 2.8906 2.8906 2.9726 2.9726 4.3103 4.3103 4.4280 4.4280 11.9615 11.9615 13.9438 13.9438 18.9674 18.9674 19.4476 19.4476 k = 0.5174 0.2386 0.2325 ( 1564 PWs) bands (ev): -15.5002 -15.5002 -15.4318 -15.4318 -0.7478 -0.7478 -0.3260 -0.3260 0.0865 0.0865 0.5876 0.5876 0.8152 0.8152 1.9232 1.9232 2.5024 2.5024 2.8880 2.8880 2.9872 2.9872 4.3114 4.3114 4.4278 4.4278 11.9701 11.9701 13.9587 13.9587 18.9397 18.9397 19.4279 19.4279 k = 0.5208 0.2285 0.2381 ( 1568 PWs) bands (ev): -15.4994 -15.4994 -15.4320 -15.4320 -0.7435 -0.7435 -0.3208 -0.3208 0.0832 0.0832 0.5846 0.5846 0.8122 0.8122 1.8976 1.8976 2.5100 2.5100 2.8827 2.8827 3.0057 3.0057 4.3127 4.3127 4.4277 4.4277 11.9805 11.9805 13.9769 13.9769 18.9034 18.9034 19.4074 19.4074 k = 0.5243 0.2185 0.2438 ( 1568 PWs) bands (ev): -15.4983 -15.4983 -15.4322 -15.4322 -0.7385 -0.7385 -0.3147 -0.3147 0.0795 0.0795 0.5811 0.5811 0.8086 0.8086 1.8693 1.8693 2.5188 2.5188 2.8751 2.8751 3.0271 3.0271 4.3143 4.3143 4.4278 4.4278 11.9927 11.9927 13.9982 13.9982 18.8576 18.8576 19.3875 19.3875 k = 0.5278 0.2085 0.2495 ( 1564 PWs) bands (ev): -15.4972 -15.4972 -15.4325 -15.4325 -0.7327 -0.7327 -0.3077 -0.3077 0.0752 0.0752 0.5771 0.5771 0.8045 0.8045 1.8391 1.8391 2.5285 2.5285 2.8655 2.8655 3.0506 3.0506 4.3160 4.3160 4.4282 4.4282 12.0067 12.0067 14.0228 14.0228 18.8020 18.8020 19.3693 19.3693 k = 0.5312 0.1985 0.2552 ( 1567 PWs) bands (ev): -15.4959 -15.4959 -15.4328 -15.4328 -0.7263 -0.7263 -0.2998 -0.2998 0.0704 0.0704 0.5726 0.5726 0.7998 0.7998 1.8075 1.8075 2.5390 2.5390 2.8541 2.8541 3.0755 3.0755 4.3179 4.3179 4.4288 4.4288 12.0226 12.0226 14.0505 14.0505 18.7365 18.7365 19.3534 19.3534 k = 0.5347 0.1884 0.2608 ( 1565 PWs) bands (ev): -15.4945 -15.4945 -15.4331 -15.4331 -0.7192 -0.7192 -0.2910 -0.2910 0.0651 0.0651 0.5676 0.5676 0.7946 0.7946 1.7752 1.7752 2.5501 2.5501 2.8411 2.8411 3.1012 3.1012 4.3201 4.3201 4.4298 4.4298 12.0401 12.0401 14.0812 14.0812 18.6616 18.6616 19.3400 19.3400 k = 0.5382 0.1784 0.2665 ( 1571 PWs) bands (ev): -15.4930 -15.4930 -15.4335 -15.4335 -0.7116 -0.7116 -0.2814 -0.2814 0.0592 0.0592 0.5620 0.5620 0.7888 0.7888 1.7426 1.7426 2.5615 2.5615 2.8267 2.8267 3.1273 3.1273 4.3223 4.3223 4.4311 4.4311 12.0594 12.0594 14.1150 14.1150 18.5782 18.5782 19.3290 19.3290 k = 0.5417 0.1684 0.2722 ( 1573 PWs) bands (ev): -15.4914 -15.4914 -15.4339 -15.4339 -0.7034 -0.7034 -0.2709 -0.2709 0.0528 0.0528 0.5559 0.5559 0.7826 0.7826 1.7101 1.7101 2.5731 2.5731 2.8110 2.8110 3.1534 3.1534 4.3248 4.3248 4.4330 4.4330 12.0803 12.0803 14.1518 14.1518 18.4871 18.4871 19.3200 19.3200 k = 0.5451 0.1584 0.2778 ( 1573 PWs) bands (ev): -15.4897 -15.4897 -15.4343 -15.4343 -0.6947 -0.6947 -0.2597 -0.2597 0.0461 0.0461 0.5494 0.5494 0.7758 0.7758 1.6782 1.6782 2.5845 2.5845 2.7941 2.7941 3.1794 3.1794 4.3275 4.3275 4.4354 4.4354 12.1028 12.1028 14.1915 14.1915 18.3892 18.3892 19.3127 19.3127 k = 0.5486 0.1483 0.2835 ( 1575 PWs) bands (ev): -15.4879 -15.4879 -15.4347 -15.4347 -0.6855 -0.6855 -0.2476 -0.2476 0.0389 0.0389 0.5425 0.5425 0.7686 0.7686 1.6471 1.6471 2.5954 2.5954 2.7761 2.7761 3.2052 3.2052 4.3305 4.3305 4.4383 4.4383 12.1268 12.1268 14.2340 14.2340 18.2855 18.2855 19.3068 19.3068 k = 0.5521 0.1383 0.2892 ( 1573 PWs) bands (ev): -15.4861 -15.4861 -15.4350 -15.4350 -0.6758 -0.6758 -0.2348 -0.2348 0.0314 0.0314 0.5353 0.5353 0.7609 0.7609 1.6172 1.6172 2.6054 2.6054 2.7573 2.7573 3.2306 3.2306 4.3337 4.3337 4.4417 4.4417 12.1522 12.1522 14.2792 14.2792 18.1769 18.1769 19.3019 19.3019 k = 0.5556 0.1283 0.2948 ( 1573 PWs) bands (ev): -15.4842 -15.4842 -15.4354 -15.4354 -0.6658 -0.6658 -0.2214 -0.2214 0.0236 0.0236 0.5276 0.5276 0.7528 0.7528 1.5886 1.5886 2.6141 2.6141 2.7380 2.7380 3.2557 3.2557 4.3371 4.3371 4.4456 4.4456 12.1790 12.1790 14.3272 14.3272 18.0640 18.0640 19.2978 19.2978 k = 0.5590 0.1183 0.3005 ( 1569 PWs) bands (ev): -15.4824 -15.4824 -15.4357 -15.4357 -0.6556 -0.6556 -0.2074 -0.2074 0.0156 0.0156 0.5198 0.5198 0.7443 0.7443 1.5617 1.5617 2.6208 2.6208 2.7185 2.7185 3.2806 3.2806 4.3409 4.3409 4.4501 4.4501 12.2071 12.2071 14.3777 14.3777 17.9475 17.9475 19.2942 19.2942 k = 0.5625 0.1083 0.3062 ( 1565 PWs) bands (ev): -15.4806 -15.4806 -15.4359 -15.4359 -0.6452 -0.6452 -0.1928 -0.1928 0.0074 0.0074 0.5118 0.5118 0.7354 0.7354 1.5365 1.5365 2.6243 2.6243 2.7000 2.7000 3.3052 3.3052 4.3449 4.3449 4.4550 4.4550 12.2363 12.2363 14.4308 14.4308 17.8281 17.8281 19.2909 19.2909 k = 0.5660 0.0982 0.3119 ( 1569 PWs) bands (ev): -15.4788 -15.4788 -15.4360 -15.4360 -0.6348 -0.6348 -0.1779 -0.1779 -0.0009 -0.0009 0.5036 0.5036 0.7260 0.7260 1.5131 1.5131 2.6225 2.6225 2.6842 2.6842 3.3298 3.3298 4.3491 4.3491 4.4602 4.4602 12.2665 12.2665 14.4864 14.4864 17.7063 17.7063 19.2877 19.2877 k = 0.5694 0.0882 0.3175 ( 1569 PWs) bands (ev): -15.4772 -15.4772 -15.4360 -15.4360 -0.6245 -0.6245 -0.1627 -0.1627 -0.0092 -0.0092 0.4956 0.4956 0.7163 0.7163 1.4918 1.4918 2.6132 2.6132 2.6734 2.6734 3.3545 3.3545 4.3536 4.3536 4.4659 4.4659 12.2976 12.2976 14.5443 14.5443 17.5825 17.5825 19.2846 19.2846 k = 0.5729 0.0782 0.3232 ( 1572 PWs) bands (ev): -15.4758 -15.4758 -15.4358 -15.4358 -0.6144 -0.6144 -0.1473 -0.1473 -0.0173 -0.0173 0.4877 0.4877 0.7063 0.7063 1.4725 1.4725 2.5966 2.5966 2.6671 2.6671 3.3795 3.3795 4.3583 4.3583 4.4719 4.4719 12.3295 12.3295 14.6045 14.6045 17.4572 17.4572 19.2812 19.2812 k = 0.5764 0.0682 0.3289 ( 1572 PWs) bands (ev): -15.4747 -15.4747 -15.4353 -15.4353 -0.6046 -0.6046 -0.1319 -0.1319 -0.0249 -0.0249 0.4802 0.4802 0.6960 0.6960 1.4552 1.4552 2.5756 2.5756 2.6626 2.6626 3.4048 3.4048 4.3631 4.3631 4.4782 4.4782 12.3619 12.3619 14.6669 14.6669 17.3309 17.3309 19.2775 19.2775 k = 0.5799 0.0581 0.3345 ( 1570 PWs) bands (ev): -15.4739 -15.4739 -15.4345 -15.4345 -0.5952 -0.5952 -0.1168 -0.1168 -0.0319 -0.0319 0.4733 0.4733 0.6855 0.6855 1.4400 1.4400 2.5521 2.5521 2.6577 2.6577 3.4306 3.4306 4.3681 4.3681 4.4847 4.4847 12.3947 12.3947 14.7314 14.7314 17.2040 17.2040 19.2732 19.2732 k = 0.5833 0.0481 0.3402 ( 1570 PWs) bands (ev): -15.4734 -15.4734 -15.4334 -15.4334 -0.5865 -0.5865 -0.1025 -0.1025 -0.0379 -0.0379 0.4670 0.4670 0.6747 0.6747 1.4268 1.4268 2.5273 2.5273 2.6516 2.6516 3.4570 3.4570 4.3730 4.3730 4.4914 4.4914 12.4277 12.4277 14.7979 14.7979 17.0768 17.0768 19.2683 19.2683 k = 0.5868 0.0381 0.3459 ( 1573 PWs) bands (ev): -15.4734 -15.4734 -15.4319 -15.4319 -0.5785 -0.5785 -0.0898 -0.0898 -0.0419 -0.0419 0.4616 0.4616 0.6637 0.6637 1.4156 1.4156 2.5017 2.5017 2.6436 2.6436 3.4840 3.4840 4.3779 4.3779 4.4982 4.4982 12.4607 12.4607 14.8663 14.8663 16.9498 16.9498 19.2624 19.2624 k = 0.5903 0.0281 0.3515 ( 1569 PWs) bands (ev): -15.4737 -15.4737 -15.4300 -15.4300 -0.5714 -0.5714 -0.0804 -0.0804 -0.0423 -0.0423 0.4574 0.4574 0.6528 0.6528 1.4063 1.4063 2.4756 2.4756 2.6338 2.6338 3.5116 3.5116 4.3827 4.3827 4.5051 4.5051 12.4934 12.4934 14.9365 14.9365 16.8233 16.8233 19.2555 19.2555 k = 0.5938 0.0180 0.3572 ( 1571 PWs) bands (ev): -15.4746 -15.4746 -15.4277 -15.4277 -0.5655 -0.5655 -0.0760 -0.0760 -0.0376 -0.0376 0.4544 0.4544 0.6417 0.6417 1.3989 1.3989 2.4494 2.4494 2.6219 2.6219 3.5399 3.5399 4.3874 4.3874 4.5120 4.5120 12.5256 12.5256 15.0082 15.0082 16.6977 16.6977 19.2472 19.2472 k = 0.5972 0.0080 0.3629 ( 1571 PWs) bands (ev): -15.4758 -15.4758 -15.4251 -15.4251 -0.5606 -0.5606 -0.0755 -0.0755 -0.0288 -0.0288 0.4529 0.4529 0.6307 0.6307 1.3932 1.3932 2.4231 2.4231 2.6083 2.6083 3.5687 3.5687 4.3918 4.3918 4.5189 4.5189 12.5569 12.5569 15.0813 15.0813 16.5737 16.5737 19.2372 19.2372 k = 0.6007-0.0020 0.3686 ( 1569 PWs) bands (ev): -15.4775 -15.4775 -15.4221 -15.4221 -0.5570 -0.5570 -0.0764 -0.0764 -0.0185 -0.0185 0.4527 0.4527 0.6200 0.6200 1.3892 1.3892 2.3971 2.3971 2.5929 2.5929 3.5981 3.5981 4.3959 4.3959 4.5257 4.5257 12.5872 12.5872 15.1554 15.1554 16.4518 16.4518 19.2254 19.2254 k = 0.6042-0.0120 0.3742 ( 1573 PWs) bands (ev): -15.4795 -15.4795 -15.4188 -15.4188 -0.5546 -0.5546 -0.0776 -0.0776 -0.0083 -0.0083 0.4539 0.4539 0.6097 0.6097 1.3866 1.3866 2.3713 2.3713 2.5759 2.5759 3.6279 3.6279 4.3997 4.3997 4.5325 4.5325 12.6160 12.6160 15.2299 15.2299 16.3329 16.3329 19.2113 19.2113 k = 0.6076-0.0221 0.3799 ( 1575 PWs) bands (ev): -15.4819 -15.4819 -15.4153 -15.4153 -0.5535 -0.5535 -0.0785 -0.0785 0.0013 0.0013 0.4564 0.4564 0.6001 0.6001 1.3857 1.3857 2.3460 2.3460 2.5577 2.5577 3.6581 3.6581 4.4032 4.4032 4.5391 4.5391 12.6430 12.6430 15.3039 15.3039 16.2183 16.2183 19.1951 19.1951 k = 0.6111-0.0321 0.3856 ( 1579 PWs) bands (ev): -15.4847 -15.4847 -15.4115 -15.4115 -0.5535 -0.5535 -0.0788 -0.0788 0.0099 0.0099 0.4598 0.4598 0.5916 0.5916 1.3861 1.3861 2.3213 2.3213 2.5383 2.5383 3.6886 3.6886 4.4063 4.4063 4.5456 4.5456 12.6678 12.6678 15.3754 15.3754 16.1102 16.1102 19.1767 19.1767 k = 0.6146-0.0421 0.3912 ( 1575 PWs) bands (ev): -15.4877 -15.4877 -15.4074 -15.4074 -0.5546 -0.5546 -0.0787 -0.0787 0.0175 0.0175 0.4635 0.4635 0.5848 0.5848 1.3878 1.3878 2.2974 2.2974 2.5181 2.5181 3.7192 3.7192 4.4090 4.4090 4.5518 4.5518 12.6899 12.6899 15.4405 15.4405 16.0132 16.0132 19.1567 19.1567 k = 0.6181-0.0521 0.3969 ( 1573 PWs) bands (ev): -15.4912 -15.4912 -15.4032 -15.4032 -0.5565 -0.5565 -0.0783 -0.0783 0.0239 0.0239 0.4668 0.4668 0.5805 0.5805 1.3907 1.3907 2.2745 2.2745 2.4973 2.4973 3.7498 3.7498 4.4113 4.4113 4.5578 4.5578 12.7090 12.7090 15.4898 15.4898 15.9368 15.9368 19.1356 19.1356 k = 0.6215-0.0621 0.4026 ( 1575 PWs) bands (ev): -15.4949 -15.4949 -15.3987 -15.3987 -0.5593 -0.5593 -0.0780 -0.0780 0.0292 0.0292 0.4684 0.4684 0.5795 0.5795 1.3948 1.3948 2.2527 2.2527 2.4762 2.4762 3.7804 3.7804 4.4132 4.4132 4.5635 4.5635 12.7245 12.7245 15.5062 15.5062 15.8987 15.8987 19.1141 19.1141 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.6190-0.0687 0.4180 ( 1575 PWs) bands (ev): -15.4989 -15.4989 -15.3941 -15.3941 -0.5620 -0.5620 -0.0781 -0.0781 0.0339 0.0339 0.4673 0.4673 0.5820 0.5820 1.3991 1.3991 2.2315 2.2315 2.4582 2.4582 3.8098 3.8098 4.4106 4.4106 4.5724 4.5724 12.7365 12.7365 15.4797 15.4797 15.9126 15.9126 19.0387 19.0387 k = 0.6131-0.0653 0.4277 ( 1575 PWs) bands (ev): -15.4985 -15.4985 -15.3944 -15.3944 -0.5604 -0.5604 -0.0790 -0.0790 0.0351 0.0351 0.4657 0.4657 0.5805 0.5805 1.3967 1.3967 2.2295 2.2295 2.4677 2.4677 3.8067 3.8067 4.3991 4.3991 4.5820 4.5820 12.7380 12.7380 15.4867 15.4867 15.9152 15.9152 18.9296 18.9296 k = 0.6071-0.0619 0.4374 ( 1575 PWs) bands (ev): -15.4979 -15.4979 -15.3950 -15.3950 -0.5577 -0.5577 -0.0805 -0.0805 0.0373 0.0373 0.4632 0.4632 0.5780 0.5780 1.3928 1.3928 2.2266 2.2266 2.4830 2.4830 3.8015 3.8015 4.3826 4.3826 4.5954 4.5954 12.7405 12.7405 15.4982 15.4982 15.9195 15.9195 18.8054 18.8054 k = 0.6012-0.0584 0.4471 ( 1579 PWs) bands (ev): -15.4970 -15.4970 -15.3958 -15.3958 -0.5539 -0.5539 -0.0828 -0.0828 0.0402 0.0402 0.4596 0.4596 0.5745 0.5745 1.3876 1.3876 2.2229 2.2229 2.5036 2.5036 3.7939 3.7939 4.3632 4.3632 4.6108 4.6108 12.7439 12.7439 15.5143 15.5143 15.9256 15.9256 18.6756 18.6756 k = 0.5952-0.0550 0.4568 ( 1579 PWs) bands (ev): -15.4959 -15.4959 -15.3968 -15.3968 -0.5492 -0.5492 -0.0856 -0.0856 0.0441 0.0441 0.4552 0.4552 0.5701 0.5701 1.3814 1.3814 2.2190 2.2190 2.5287 2.5287 3.7840 3.7840 4.3423 4.3423 4.6268 4.6268 12.7483 12.7483 15.5349 15.5349 15.9335 15.9335 18.5429 18.5429 k = 0.5893-0.0515 0.4666 ( 1580 PWs) bands (ev): -15.4945 -15.4945 -15.3980 -15.3980 -0.5434 -0.5434 -0.0892 -0.0892 0.0489 0.0489 0.4498 0.4498 0.5649 0.5649 1.3745 1.3745 2.2150 2.2150 2.5580 2.5580 3.7713 3.7713 4.3210 4.3210 4.6429 4.6429 12.7534 12.7534 15.5599 15.5599 15.9433 15.9433 18.4086 18.4086 k = 0.5833-0.0481 0.4763 ( 1584 PWs) bands (ev): -15.4929 -15.4929 -15.3995 -15.3995 -0.5368 -0.5368 -0.0934 -0.0934 0.0545 0.0545 0.4435 0.4435 0.5588 0.5588 1.3671 1.3671 2.2110 2.2110 2.5907 2.5907 3.7557 3.7557 4.3000 4.3000 4.6583 4.6583 12.7594 12.7594 15.5891 15.5891 15.9550 15.9550 18.2732 18.2732 k = 0.5774-0.0447 0.4860 ( 1582 PWs) bands (ev): -15.4911 -15.4911 -15.4011 -15.4011 -0.5293 -0.5293 -0.0983 -0.0983 0.0612 0.0612 0.4366 0.4366 0.5520 0.5520 1.3595 1.3595 2.2072 2.2072 2.6266 2.6266 3.7371 3.7371 4.2800 4.2800 4.6730 4.6730 12.7660 12.7660 15.6225 15.6225 15.9688 15.9688 18.1373 18.1373 k = 0.5714-0.0412 0.4957 ( 1585 PWs) bands (ev): -15.4890 -15.4890 -15.4030 -15.4030 -0.5212 -0.5212 -0.1039 -0.1039 0.0686 0.0686 0.4290 0.4290 0.5446 0.5446 1.3521 1.3521 2.2035 2.2035 2.6650 2.6650 3.7152 3.7152 4.2613 4.2613 4.6867 4.6867 12.7731 12.7731 15.6597 15.6597 15.9847 15.9847 18.0010 18.0010 k = 0.5655-0.0378 0.5055 ( 1585 PWs) bands (ev): -15.4866 -15.4866 -15.4052 -15.4052 -0.5124 -0.5124 -0.1100 -0.1100 0.0767 0.0767 0.4210 0.4210 0.5367 0.5367 1.3449 1.3449 2.2001 2.2001 2.7059 2.7059 3.6899 3.6899 4.2442 4.2442 4.6994 4.6994 12.7807 12.7807 15.7007 15.7007 16.0028 16.0028 17.8648 17.8648 k = 0.5595-0.0344 0.5152 ( 1589 PWs) bands (ev): -15.4840 -15.4840 -15.4076 -15.4076 -0.5032 -0.5032 -0.1166 -0.1166 0.0856 0.0856 0.4125 0.4125 0.5283 0.5283 1.3380 1.3380 2.1968 2.1968 2.7486 2.7486 3.6613 3.6613 4.2291 4.2291 4.7108 4.7108 12.7887 12.7887 15.7450 15.7450 16.0235 16.0235 17.7288 17.7288 k = 0.5536-0.0309 0.5249 ( 1589 PWs) bands (ev): -15.4812 -15.4812 -15.4102 -15.4102 -0.4936 -0.4936 -0.1235 -0.1235 0.0950 0.0950 0.4038 0.4038 0.5198 0.5198 1.3318 1.3318 2.1938 2.1938 2.7930 2.7930 3.6293 3.6293 4.2158 4.2158 4.7212 4.7212 12.7968 12.7968 15.7924 15.7924 16.0467 16.0467 17.5934 17.5934 k = 0.5476-0.0275 0.5346 ( 1591 PWs) bands (ev): -15.4781 -15.4781 -15.4130 -15.4130 -0.4839 -0.4839 -0.1307 -0.1307 0.1048 0.1048 0.3950 0.3950 0.5111 0.5111 1.3261 1.3261 2.1911 2.1911 2.8389 2.8389 3.5943 3.5943 4.2046 4.2046 4.7303 4.7303 12.8049 12.8049 15.8425 15.8425 16.0730 16.0730 17.4588 17.4588 k = 0.5417-0.0241 0.5443 ( 1590 PWs) bands (ev): -15.4748 -15.4748 -15.4161 -15.4161 -0.4743 -0.4743 -0.1379 -0.1379 0.1147 0.1147 0.3866 0.3866 0.5025 0.5025 1.3211 1.3211 2.1886 2.1886 2.8860 2.8860 3.5563 3.5563 4.1953 4.1953 4.7382 4.7382 12.8128 12.8128 15.8945 15.8945 16.1025 16.1025 17.3254 17.3254 k = 0.5357-0.0206 0.5541 ( 1587 PWs) bands (ev): -15.4713 -15.4713 -15.4195 -15.4195 -0.4650 -0.4650 -0.1449 -0.1449 0.1246 0.1246 0.3786 0.3786 0.4941 0.4941 1.3168 1.3168 2.1863 2.1863 2.9341 2.9341 3.5156 3.5156 4.1877 4.1877 4.7450 4.7450 12.8204 12.8204 15.9478 15.9478 16.1357 16.1357 17.1936 17.1936 k = 0.5298-0.0172 0.5638 ( 1586 PWs) bands (ev): -15.4675 -15.4675 -15.4231 -15.4231 -0.4564 -0.4564 -0.1514 -0.1514 0.1339 0.1339 0.3714 0.3714 0.4861 0.4861 1.3132 1.3132 2.1843 2.1843 2.9829 2.9829 3.4727 3.4727 4.1817 4.1817 4.7506 4.7506 12.8274 12.8274 16.0014 16.0014 16.1731 16.1731 17.0641 17.0641 k = 0.5238-0.0137 0.5735 ( 1586 PWs) bands (ev): -15.4635 -15.4635 -15.4269 -15.4269 -0.4487 -0.4487 -0.1573 -0.1573 0.1424 0.1424 0.3653 0.3653 0.4787 0.4787 1.3103 1.3103 2.1826 2.1826 3.0324 3.0324 3.4277 3.4277 4.1771 4.1771 4.7551 4.7551 12.8338 12.8338 16.0542 16.0542 16.2148 16.2148 16.9380 16.9380 k = 0.5179-0.0103 0.5832 ( 1586 PWs) bands (ev): -15.4593 -15.4593 -15.4310 -15.4310 -0.4423 -0.4423 -0.1623 -0.1623 0.1496 0.1496 0.3606 0.3606 0.4722 0.4722 1.3080 1.3080 2.1812 2.1812 3.0823 3.0823 3.3810 3.3810 4.1738 4.1738 4.7585 4.7585 12.8391 12.8391 16.1050 16.1050 16.2599 16.2599 16.8171 16.8171 k = 0.5119-0.0069 0.5929 ( 1586 PWs) bands (ev): -15.4548 -15.4548 -15.4354 -15.4354 -0.4375 -0.4375 -0.1660 -0.1660 0.1550 0.1550 0.3575 0.3575 0.4670 0.4670 1.3064 1.3064 2.1802 2.1802 3.1324 3.1324 3.3329 3.3329 4.1716 4.1716 4.7609 4.7609 12.8432 12.8432 16.1526 16.1526 16.3052 16.3052 16.7064 16.7064 k = 0.5060-0.0034 0.6027 ( 1590 PWs) bands (ev): -15.4502 -15.4502 -15.4399 -15.4399 -0.4345 -0.4345 -0.1683 -0.1683 0.1583 0.1583 0.3558 0.3558 0.4633 0.4633 1.3054 1.3054 2.1796 2.1796 3.1826 3.1826 3.2839 3.2839 4.1704 4.1704 4.7623 4.7623 12.8459 12.8459 16.1938 16.1938 16.3405 16.3405 16.6191 16.6191 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -15.4467 -15.4467 -15.4434 -15.4434 -0.4337 -0.4337 -0.1692 -0.1692 0.1593 0.1593 0.3553 0.3553 0.4618 0.4618 1.3050 1.3050 2.1792 2.1792 3.2269 3.2269 3.2398 3.2398 4.1700 4.1700 4.7627 4.7627 12.8468 12.8468 16.2151 16.2151 16.3500 16.3500 16.5846 16.5846 k = 0.5000-0.0000 0.6124 ( 1604 PWs) bands (ev): -15.4467 -15.4467 -15.4434 -15.4434 -0.4337 -0.4337 -0.1692 -0.1692 0.1593 0.1593 0.3553 0.3553 0.4618 0.4618 1.3050 1.3050 2.1792 2.1792 3.2269 3.2269 3.2398 3.2398 4.1700 4.1700 4.7627 4.7627 12.8468 12.8468 16.2151 16.2151 16.3500 16.3500 16.5846 16.5846 k = 0.5000 0.0069 0.6027 ( 1586 PWs) bands (ev): -15.4467 -15.4467 -15.4434 -15.4434 -0.4341 -0.4341 -0.1685 -0.1685 0.1583 0.1583 0.3550 0.3550 0.4638 0.4638 1.3053 1.3053 2.1804 2.1804 3.2264 3.2264 3.2396 3.2396 4.1705 4.1705 4.7621 4.7621 12.8450 12.8450 16.1775 16.1775 16.3724 16.3724 16.6052 16.6052 k = 0.5000 0.0137 0.5929 ( 1586 PWs) bands (ev): -15.4468 -15.4468 -15.4435 -15.4435 -0.4358 -0.4358 -0.1670 -0.1670 0.1548 0.1548 0.3540 0.3540 0.4689 0.4689 1.3058 1.3058 2.1834 2.1834 3.2243 3.2243 3.2393 3.2393 4.1720 4.1720 4.7600 4.7600 12.8396 12.8396 16.1020 16.1020 16.4068 16.4068 16.6620 16.6620 k = 0.5000 0.0206 0.5832 ( 1584 PWs) bands (ev): -15.4470 -15.4470 -15.4436 -15.4436 -0.4388 -0.4388 -0.1644 -0.1644 0.1489 0.1489 0.3529 0.3529 0.4768 0.4768 1.3067 1.3067 2.1884 2.1884 3.2199 3.2199 3.2397 3.2397 4.1744 4.1744 4.7566 4.7566 12.8307 12.8307 16.0159 16.0159 16.4382 16.4382 16.7427 16.7427 k = 0.5000 0.0275 0.5735 ( 1584 PWs) bands (ev): -15.4473 -15.4473 -15.4437 -15.4437 -0.4428 -0.4428 -0.1610 -0.1610 0.1409 0.1409 0.3522 0.3522 0.4868 0.4868 1.3080 1.3080 2.1952 2.1952 3.2131 3.2131 3.2411 3.2411 4.1778 4.1778 4.7518 4.7518 12.8184 12.8184 15.9265 15.9265 16.4700 16.4700 16.8366 16.8366 k = 0.5000 0.0344 0.5638 ( 1584 PWs) bands (ev): -15.4478 -15.4478 -15.4438 -15.4438 -0.4480 -0.4480 -0.1566 -0.1566 0.1308 0.1308 0.3524 0.3524 0.4982 0.4982 1.3097 1.3097 2.2040 2.2040 3.2039 3.2039 3.2433 3.2433 4.1820 4.1820 4.7457 4.7457 12.8029 12.8029 15.8362 15.8362 16.5051 16.5051 16.9379 16.9379 k = 0.5000 0.0412 0.5541 ( 1584 PWs) bands (ev): -15.4485 -15.4485 -15.4437 -15.4437 -0.4540 -0.4540 -0.1514 -0.1514 0.1189 0.1189 0.3539 0.3539 0.5107 0.5107 1.3119 1.3119 2.2145 2.2145 3.1926 3.1926 3.2462 3.2462 4.1870 4.1870 4.7384 4.7384 12.7844 12.7844 15.7462 15.7462 16.5451 16.5451 17.0439 17.0439 k = 0.5000 0.0481 0.5443 ( 1582 PWs) bands (ev): -15.4494 -15.4494 -15.4436 -15.4436 -0.4610 -0.4610 -0.1455 -0.1455 0.1053 0.1053 0.3566 0.3566 0.5238 0.5238 1.3147 1.3147 2.2268 2.2268 3.1794 3.1794 3.2495 3.2495 4.1926 4.1926 4.7298 4.7298 12.7631 12.7631 15.6571 15.6571 16.5903 16.5903 17.1530 17.1530 k = 0.5000 0.0550 0.5346 ( 1584 PWs) bands (ev): -15.4504 -15.4504 -15.4435 -15.4435 -0.4688 -0.4688 -0.1390 -0.1390 0.0904 0.0904 0.3606 0.3606 0.5374 0.5374 1.3181 1.3181 2.2406 2.2406 3.1645 3.1645 3.2532 3.2532 4.1988 4.1988 4.7201 4.7201 12.7394 12.7394 15.5693 15.5693 16.6409 16.6409 17.2644 17.2644 k = 0.5000 0.0619 0.5249 ( 1584 PWs) bands (ev): -15.4516 -15.4516 -15.4432 -15.4432 -0.4774 -0.4774 -0.1319 -0.1319 0.0745 0.0745 0.3659 0.3659 0.5512 0.5512 1.3223 1.3223 2.2559 2.2559 3.1481 3.1481 3.2571 3.2571 4.2055 4.2055 4.7092 4.7092 12.7134 12.7134 15.4829 15.4829 16.6968 16.6968 17.3776 17.3776 k = 0.5000 0.0687 0.5152 ( 1584 PWs) bands (ev): -15.4530 -15.4530 -15.4429 -15.4429 -0.4866 -0.4866 -0.1243 -0.1243 0.0577 0.0577 0.3722 0.3722 0.5651 0.5651 1.3272 1.3272 2.2726 2.2726 3.1303 3.1303 3.2610 3.2610 4.2126 4.2126 4.6973 4.6973 12.6854 12.6854 15.3982 15.3982 16.7577 16.7577 17.4922 17.4922 k = 0.5000 0.0756 0.5055 ( 1584 PWs) bands (ev): -15.4545 -15.4545 -15.4426 -15.4426 -0.4964 -0.4964 -0.1163 -0.1163 0.0404 0.0404 0.3795 0.3795 0.5789 0.5789 1.3331 1.3331 2.2906 2.2906 3.1113 3.1113 3.2650 3.2650 4.2199 4.2199 4.6844 4.6844 12.6558 12.6558 15.3152 15.3152 16.8234 16.8234 17.6079 17.6079 k = 0.5000 0.0825 0.4957 ( 1582 PWs) bands (ev): -15.4561 -15.4561 -15.4423 -15.4423 -0.5066 -0.5066 -0.1081 -0.1081 0.0227 0.0227 0.3877 0.3877 0.5927 0.5927 1.3399 1.3399 2.3097 2.3097 3.0912 3.0912 3.2687 3.2687 4.2275 4.2275 4.6707 4.6707 12.6248 12.6248 15.2340 15.2340 16.8937 16.8937 17.7242 17.7242 k = 0.5000 0.0894 0.4860 ( 1574 PWs) bands (ev): -15.4578 -15.4578 -15.4419 -15.4419 -0.5173 -0.5173 -0.0998 -0.0998 0.0050 0.0050 0.3968 0.3968 0.6064 0.6064 1.3479 1.3479 2.3298 2.3298 3.0704 3.0704 3.2721 3.2721 4.2352 4.2352 4.6563 4.6563 12.5928 12.5928 15.1547 15.1547 16.9681 16.9681 17.8408 17.8408 k = 0.5000 0.0962 0.4763 ( 1574 PWs) bands (ev): -15.4595 -15.4595 -15.4415 -15.4415 -0.5284 -0.5284 -0.0918 -0.0918 -0.0125 -0.0125 0.4063 0.4063 0.6198 0.6198 1.3571 1.3571 2.3507 2.3507 3.0488 3.0488 3.2749 3.2749 4.2430 4.2430 4.6412 4.6412 12.5598 12.5598 15.0773 15.0773 17.0465 17.0465 17.9573 17.9573 k = 0.5000 0.1031 0.4666 ( 1574 PWs) bands (ev): -15.4614 -15.4614 -15.4410 -15.4410 -0.5398 -0.5398 -0.0848 -0.0848 -0.0288 -0.0288 0.4163 0.4163 0.6329 0.6329 1.3676 1.3676 2.3721 2.3721 3.0268 3.0268 3.2771 3.2771 4.2507 4.2507 4.6256 4.6256 12.5263 12.5263 15.0019 15.0019 17.1284 17.1284 18.0732 18.0732 k = 0.5000 0.1100 0.4568 ( 1570 PWs) bands (ev): -15.4634 -15.4634 -15.4406 -15.4406 -0.5513 -0.5513 -0.0811 -0.0811 -0.0415 -0.0415 0.4267 0.4267 0.6458 0.6458 1.3795 1.3795 2.3940 2.3940 3.0045 3.0045 3.2784 3.2784 4.2583 4.2583 4.6096 4.6096 12.4924 12.4924 14.9286 14.9286 17.2136 17.2136 18.1881 18.1881 k = 0.5000 0.1168 0.4471 ( 1570 PWs) bands (ev): -15.4654 -15.4654 -15.4401 -15.4401 -0.5630 -0.5630 -0.0856 -0.0856 -0.0459 -0.0459 0.4373 0.4373 0.6583 0.6583 1.3930 1.3930 2.4160 2.4160 2.9821 2.9821 3.2787 3.2787 4.2657 4.2657 4.5934 4.5934 12.4584 12.4584 14.8574 14.8574 17.3016 17.3016 18.3012 18.3012 k = 0.5000 0.1237 0.4374 ( 1570 PWs) bands (ev): -15.4675 -15.4675 -15.4396 -15.4396 -0.5749 -0.5749 -0.0981 -0.0981 -0.0420 -0.0420 0.4480 0.4480 0.6705 0.6705 1.4080 1.4080 2.4381 2.4381 2.9598 2.9598 3.2779 3.2779 4.2728 4.2728 4.5771 4.5771 12.4245 12.4245 14.7884 14.7884 17.3923 17.3923 18.4120 18.4120 k = 0.5000 0.1306 0.4277 ( 1570 PWs) bands (ev): -15.4695 -15.4695 -15.4391 -15.4391 -0.5868 -0.5868 -0.1138 -0.1138 -0.0348 -0.0348 0.4587 0.4587 0.6824 0.6824 1.4247 1.4247 2.4599 2.4599 2.9380 2.9380 3.2757 3.2757 4.2797 4.2797 4.5610 4.5610 12.3908 12.3908 14.7216 14.7216 17.4851 17.4851 18.5195 18.5195 k = 0.5000 0.1375 0.4180 ( 1570 PWs) bands (ev): -15.4717 -15.4717 -15.4386 -15.4386 -0.5987 -0.5987 -0.1302 -0.1302 -0.0264 -0.0264 0.4693 0.4693 0.6938 0.6938 1.4431 1.4431 2.4810 2.4810 2.9168 2.9168 3.2721 3.2721 4.2862 4.2862 4.5451 4.5451 12.3575 12.3575 14.6570 14.6570 17.5798 17.5798 18.6228 18.6228 k = 0.5000 0.1443 0.4082 ( 1570 PWs) bands (ev): -15.4738 -15.4738 -15.4381 -15.4381 -0.6105 -0.6105 -0.1467 -0.1467 -0.0177 -0.0177 0.4798 0.4798 0.7048 0.7048 1.4632 1.4632 2.5013 2.5013 2.8966 2.8966 3.2668 3.2668 4.2923 4.2923 4.5297 4.5297 12.3248 12.3248 14.5947 14.5947 17.6759 17.6759 18.7210 18.7210 k = 0.5000 0.1512 0.3985 ( 1570 PWs) bands (ev): -15.4759 -15.4759 -15.4376 -15.4376 -0.6222 -0.6222 -0.1630 -0.1630 -0.0089 -0.0089 0.4900 0.4900 0.7154 0.7154 1.4850 1.4850 2.5201 2.5201 2.8779 2.8779 3.2598 3.2598 4.2980 4.2980 4.5150 4.5150 12.2929 12.2929 14.5348 14.5348 17.7731 17.7731 18.8130 18.8130 k = 0.5000 0.1581 0.3888 ( 1570 PWs) bands (ev): -15.4780 -15.4780 -15.4371 -15.4371 -0.6336 -0.6336 -0.1788 -0.1788 -0.0002 -0.0002 0.4999 0.4999 0.7256 0.7256 1.5086 1.5086 2.5371 2.5371 2.8611 2.8611 3.2510 3.2510 4.3031 4.3031 4.5011 4.5011 12.2618 12.2618 14.4773 14.4773 17.8709 17.8709 18.8979 18.8979 k = 0.5000 0.1650 0.3791 ( 1568 PWs) bands (ev): -15.4801 -15.4801 -15.4366 -15.4366 -0.6448 -0.6448 -0.1941 -0.1941 0.0084 0.0084 0.5093 0.5093 0.7353 0.7353 1.5338 1.5338 2.5516 2.5516 2.8468 2.8468 3.2403 3.2403 4.3076 4.3076 4.4881 4.4881 12.2317 12.2317 14.4223 14.4223 17.9688 17.9688 18.9749 18.9749 k = 0.5000 0.1718 0.3694 ( 1570 PWs) bands (ev): -15.4822 -15.4822 -15.4361 -15.4361 -0.6558 -0.6558 -0.2088 -0.2088 0.0167 0.0167 0.5184 0.5184 0.7445 0.7445 1.5606 1.5606 2.5629 2.5629 2.8356 2.8356 3.2276 3.2276 4.3114 4.3114 4.4763 4.4763 12.2028 12.2028 14.3698 14.3698 18.0664 18.0664 19.0434 19.0434 k = 0.5000 0.1787 0.3596 ( 1570 PWs) bands (ev): -15.4842 -15.4842 -15.4356 -15.4356 -0.6663 -0.6663 -0.2229 -0.2229 0.0248 0.0248 0.5270 0.5270 0.7533 0.7533 1.5888 1.5888 2.5706 2.5706 2.8281 2.8281 3.2130 3.2130 4.3145 4.3145 4.4658 4.4658 12.1750 12.1750 14.3199 14.3199 18.1630 18.1630 19.1033 19.1033 k = 0.5000 0.1856 0.3499 ( 1572 PWs) bands (ev): -15.4862 -15.4862 -15.4352 -15.4352 -0.6765 -0.6765 -0.2363 -0.2363 0.0325 0.0325 0.5351 0.5351 0.7615 0.7615 1.6184 1.6184 2.5743 2.5743 2.8246 2.8246 3.1966 3.1966 4.3169 4.3169 4.4566 4.4566 12.1485 12.1485 14.2726 14.2726 18.2581 18.2581 19.1548 19.1548 k = 0.5000 0.1925 0.3402 ( 1568 PWs) bands (ev): -15.4880 -15.4880 -15.4347 -15.4347 -0.6862 -0.6862 -0.2490 -0.2490 0.0400 0.0400 0.5427 0.5427 0.7693 0.7693 1.6491 1.6491 2.5740 2.5740 2.8249 2.8249 3.1784 3.1784 4.3185 4.3185 4.4489 4.4489 12.1235 12.1235 14.2280 14.2280 18.3509 18.3509 19.1986 19.1986 k = 0.5000 0.1993 0.3305 ( 1574 PWs) bands (ev): -15.4898 -15.4898 -15.4343 -15.4343 -0.6956 -0.6956 -0.2610 -0.2610 0.0470 0.0470 0.5498 0.5498 0.7765 0.7765 1.6807 1.6807 2.5703 2.5703 2.8286 2.8286 3.1586 3.1586 4.3192 4.3192 4.4426 4.4426 12.0998 12.0998 14.1862 14.1862 18.4407 18.4407 19.2356 19.2356 k = 0.5000 0.2062 0.3208 ( 1572 PWs) bands (ev): -15.4916 -15.4916 -15.4339 -15.4339 -0.7043 -0.7043 -0.2721 -0.2721 0.0537 0.0537 0.5564 0.5564 0.7832 0.7832 1.7129 1.7129 2.5639 2.5639 2.8349 2.8349 3.1374 3.1374 4.3193 4.3193 4.4376 4.4376 12.0777 12.0777 14.1473 14.1473 18.5265 18.5265 19.2671 19.2671 k = 0.5000 0.2131 0.3110 ( 1572 PWs) bands (ev): -15.4932 -15.4932 -15.4335 -15.4335 -0.7124 -0.7124 -0.2824 -0.2824 0.0598 0.0598 0.5625 0.5625 0.7893 0.7893 1.7455 1.7455 2.5557 2.5557 2.8430 2.8430 3.1152 3.1152 4.3189 4.3189 4.4339 4.4339 12.0572 12.0572 14.1112 14.1112 18.6075 18.6075 19.2944 19.2944 k = 0.5000 0.2199 0.3013 ( 1562 PWs) bands (ev): -15.4946 -15.4946 -15.4331 -15.4331 -0.7199 -0.7199 -0.2919 -0.2919 0.0657 0.0657 0.5681 0.5681 0.7951 0.7951 1.7781 1.7781 2.5464 2.5464 2.8519 2.8519 3.0923 3.0923 4.3180 4.3180 4.4314 4.4314 12.0383 12.0383 14.0780 14.0780 18.6826 18.6826 19.3188 19.3188 k = 0.5000 0.2268 0.2916 ( 1558 PWs) bands (ev): -15.4960 -15.4960 -15.4328 -15.4328 -0.7268 -0.7268 -0.3004 -0.3004 0.0710 0.0710 0.5731 0.5731 0.8003 0.8003 1.8102 1.8102 2.5367 2.5367 2.8610 2.8610 3.0690 3.0690 4.3168 4.3168 4.4297 4.4297 12.0210 12.0210 14.0478 14.0478 18.7509 18.7509 19.3415 19.3415 k = 0.5000 0.2337 0.2819 ( 1560 PWs) bands (ev): -15.4973 -15.4973 -15.4325 -15.4325 -0.7332 -0.7332 -0.3082 -0.3082 0.0757 0.0757 0.5775 0.5775 0.8049 0.8049 1.8415 1.8415 2.5270 2.5270 2.8698 2.8698 3.0461 3.0461 4.3154 4.3154 4.4286 4.4286 12.0055 12.0055 14.0207 14.0207 18.8114 18.8114 19.3635 19.3635 k = 0.5000 0.2406 0.2722 ( 1564 PWs) bands (ev): -15.4984 -15.4984 -15.4322 -15.4322 -0.7389 -0.7389 -0.3152 -0.3152 0.0798 0.0798 0.5814 0.5814 0.8089 0.8089 1.8713 1.8713 2.5179 2.5179 2.8776 2.8776 3.0240 3.0240 4.3140 4.3140 4.4281 4.4281 11.9918 11.9918 13.9966 13.9966 18.8635 18.8635 19.3854 19.3854 k = 0.5000 0.2474 0.2624 ( 1564 PWs) bands (ev): -15.4994 -15.4994 -15.4320 -15.4320 -0.7438 -0.7438 -0.3212 -0.3212 0.0835 0.0835 0.5848 0.5848 0.8124 0.8124 1.8992 1.8992 2.5094 2.5094 2.8840 2.8840 3.0037 3.0037 4.3126 4.3126 4.4278 4.4278 11.9798 11.9798 13.9757 13.9757 18.9068 18.9068 19.4072 19.4072 k = 0.5000 0.2543 0.2527 ( 1560 PWs) bands (ev): -15.5002 -15.5002 -15.4318 -15.4318 -0.7479 -0.7479 -0.3262 -0.3262 0.0867 0.0867 0.5878 0.5878 0.8154 0.8154 1.9245 1.9245 2.5020 2.5020 2.8886 2.8886 2.9860 2.9860 4.3114 4.3114 4.4279 4.4279 11.9696 11.9696 13.9579 13.9579 18.9416 18.9416 19.4284 19.4284 k = 0.5000 0.2612 0.2430 ( 1558 PWs) bands (ev): -15.5009 -15.5009 -15.4316 -15.4316 -0.7513 -0.7513 -0.3304 -0.3304 0.0893 0.0893 0.5902 0.5902 0.8179 0.8179 1.9465 1.9465 2.4956 2.4956 2.8908 2.8908 2.9719 2.9719 4.3103 4.3103 4.4280 4.4280 11.9612 11.9612 13.9433 13.9433 18.9684 18.9684 19.4482 19.4482 k = 0.5000 0.2681 0.2333 ( 1560 PWs) bands (ev): -15.5015 -15.5015 -15.4315 -15.4315 -0.7540 -0.7540 -0.3336 -0.3336 0.0912 0.0912 0.5920 0.5920 0.8198 0.8198 1.9645 1.9645 2.4906 2.4906 2.8906 2.8906 2.9620 2.9620 4.3094 4.3094 4.4282 4.4282 11.9547 11.9547 13.9319 13.9319 18.9881 18.9881 19.4654 19.4654 k = 0.5000 0.2749 0.2236 ( 1564 PWs) bands (ev): -15.5019 -15.5019 -15.4314 -15.4314 -0.7560 -0.7560 -0.3360 -0.3360 0.0926 0.0926 0.5932 0.5932 0.8211 0.8211 1.9779 1.9779 2.4869 2.4869 2.8888 2.8888 2.9561 2.9561 4.3088 4.3088 4.4284 4.4284 11.9500 11.9500 13.9237 13.9237 19.0013 19.0013 19.4787 19.4787 k = 0.5000 0.2818 0.2138 ( 1568 PWs) bands (ev): -15.5021 -15.5021 -15.4313 -15.4313 -0.7573 -0.7573 -0.3375 -0.3375 0.0935 0.0935 0.5940 0.5940 0.8219 0.8219 1.9862 1.9862 2.4847 2.4847 2.8869 2.8869 2.9532 2.9532 4.3084 4.3084 4.4284 4.4284 11.9472 11.9472 13.9188 13.9188 19.0090 19.0090 19.4871 19.4871 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -15.5022 -15.5022 -15.4313 -15.4313 -0.7577 -0.7577 -0.3379 -0.3379 0.0938 0.0938 0.5943 0.5943 0.8221 0.8221 1.9890 1.9890 2.4840 2.4840 2.8861 2.8861 2.9524 2.9524 4.3083 4.3083 4.4285 4.4285 11.9463 11.9463 13.9172 13.9172 19.0115 19.0115 19.4900 19.4900 k = 0.5000 0.2887 0.2041 ( 1568 PWs) bands (ev): -15.5022 -15.5022 -15.4313 -15.4313 -0.7577 -0.7577 -0.3379 -0.3379 0.0938 0.0938 0.5943 0.5943 0.8221 0.8221 1.9890 1.9890 2.4840 2.4840 2.8861 2.8861 2.9524 2.9524 4.3083 4.3083 4.4285 4.4285 11.9463 11.9463 13.9172 13.9172 19.0115 19.0115 19.4900 19.4900 k = 0.4965 0.2867 0.2155 ( 1568 PWs) bands (ev): -15.5021 -15.5021 -15.4313 -15.4313 -0.7573 -0.7573 -0.3374 -0.3374 0.0935 0.0935 0.5940 0.5940 0.8218 0.8218 1.9861 1.9861 2.4847 2.4847 2.8869 2.8869 2.9532 2.9532 4.3084 4.3084 4.4284 4.4284 11.9473 11.9473 13.9189 13.9189 19.0089 19.0089 19.4870 19.4870 k = 0.4931 0.2847 0.2268 ( 1563 PWs) bands (ev): -15.5019 -15.5019 -15.4314 -15.4314 -0.7560 -0.7560 -0.3359 -0.3359 0.0926 0.0926 0.5932 0.5932 0.8211 0.8211 1.9776 1.9776 2.4870 2.4870 2.8889 2.8889 2.9562 2.9562 4.3088 4.3088 4.4284 4.4284 11.9501 11.9501 13.9239 13.9239 19.0011 19.0011 19.4784 19.4784 k = 0.4896 0.2827 0.2381 ( 1557 PWs) bands (ev): -15.5015 -15.5015 -15.4315 -15.4315 -0.7539 -0.7539 -0.3335 -0.3335 0.0912 0.0912 0.5920 0.5920 0.8198 0.8198 1.9640 1.9640 2.4907 2.4907 2.8906 2.8906 2.9623 2.9623 4.3095 4.3095 4.4282 4.4282 11.9549 11.9549 13.9322 13.9322 18.9875 18.9875 19.4649 19.4649 k = 0.4861 0.2807 0.2495 ( 1558 PWs) bands (ev): -15.5009 -15.5009 -15.4316 -15.4316 -0.7512 -0.7512 -0.3302 -0.3302 0.0892 0.0892 0.5901 0.5901 0.8178 0.8178 1.9456 1.9456 2.4959 2.4959 2.8906 2.8906 2.9726 2.9726 4.3103 4.3103 4.4280 4.4280 11.9615 11.9615 13.9438 13.9438 18.9674 18.9674 19.4476 19.4476 k = 0.4826 0.2787 0.2608 ( 1564 PWs) bands (ev): -15.5002 -15.5002 -15.4318 -15.4318 -0.7478 -0.7478 -0.3260 -0.3260 0.0865 0.0865 0.5876 0.5876 0.8152 0.8152 1.9232 1.9232 2.5024 2.5024 2.8880 2.8880 2.9872 2.9872 4.3114 4.3114 4.4278 4.4278 11.9701 11.9701 13.9587 13.9587 18.9397 18.9397 19.4279 19.4279 k = 0.4792 0.2766 0.2722 ( 1568 PWs) bands (ev): -15.4994 -15.4994 -15.4320 -15.4320 -0.7435 -0.7435 -0.3208 -0.3208 0.0832 0.0832 0.5846 0.5846 0.8122 0.8122 1.8976 1.8976 2.5100 2.5100 2.8827 2.8827 3.0057 3.0057 4.3127 4.3127 4.4277 4.4277 11.9805 11.9805 13.9769 13.9769 18.9034 18.9034 19.4074 19.4074 k = 0.4757 0.2746 0.2835 ( 1568 PWs) bands (ev): -15.4983 -15.4983 -15.4322 -15.4322 -0.7385 -0.7385 -0.3147 -0.3147 0.0795 0.0795 0.5811 0.5811 0.8086 0.8086 1.8693 1.8693 2.5188 2.5188 2.8751 2.8751 3.0271 3.0271 4.3143 4.3143 4.4278 4.4278 11.9927 11.9927 13.9982 13.9982 18.8576 18.8576 19.3875 19.3875 k = 0.4722 0.2726 0.2948 ( 1564 PWs) bands (ev): -15.4972 -15.4972 -15.4325 -15.4325 -0.7327 -0.7327 -0.3077 -0.3077 0.0752 0.0752 0.5771 0.5771 0.8045 0.8045 1.8391 1.8391 2.5285 2.5285 2.8655 2.8655 3.0506 3.0506 4.3160 4.3160 4.4282 4.4282 12.0067 12.0067 14.0228 14.0228 18.8020 18.8020 19.3693 19.3693 k = 0.4688 0.2706 0.3062 ( 1567 PWs) bands (ev): -15.4959 -15.4959 -15.4328 -15.4328 -0.7263 -0.7263 -0.2998 -0.2998 0.0704 0.0704 0.5726 0.5726 0.7998 0.7998 1.8075 1.8075 2.5390 2.5390 2.8541 2.8541 3.0755 3.0755 4.3179 4.3179 4.4288 4.4288 12.0226 12.0226 14.0505 14.0505 18.7365 18.7365 19.3534 19.3534 k = 0.4653 0.2686 0.3175 ( 1565 PWs) bands (ev): -15.4945 -15.4945 -15.4331 -15.4331 -0.7192 -0.7192 -0.2910 -0.2910 0.0651 0.0651 0.5676 0.5676 0.7946 0.7946 1.7752 1.7752 2.5501 2.5501 2.8411 2.8411 3.1012 3.1012 4.3201 4.3201 4.4298 4.4298 12.0401 12.0401 14.0812 14.0812 18.6616 18.6616 19.3400 19.3400 k = 0.4618 0.2666 0.3289 ( 1571 PWs) bands (ev): -15.4930 -15.4930 -15.4335 -15.4335 -0.7116 -0.7116 -0.2814 -0.2814 0.0592 0.0592 0.5620 0.5620 0.7888 0.7888 1.7426 1.7426 2.5615 2.5615 2.8267 2.8267 3.1273 3.1273 4.3223 4.3223 4.4311 4.4311 12.0594 12.0594 14.1150 14.1150 18.5782 18.5782 19.3290 19.3290 k = 0.4583 0.2646 0.3402 ( 1573 PWs) bands (ev): -15.4914 -15.4914 -15.4339 -15.4339 -0.7034 -0.7034 -0.2709 -0.2709 0.0528 0.0528 0.5559 0.5559 0.7826 0.7826 1.7101 1.7101 2.5731 2.5731 2.8110 2.8110 3.1534 3.1534 4.3248 4.3248 4.4330 4.4330 12.0803 12.0803 14.1518 14.1518 18.4871 18.4871 19.3200 19.3200 k = 0.4549 0.2626 0.3515 ( 1573 PWs) bands (ev): -15.4897 -15.4897 -15.4343 -15.4343 -0.6947 -0.6947 -0.2597 -0.2597 0.0461 0.0461 0.5494 0.5494 0.7758 0.7758 1.6782 1.6782 2.5845 2.5845 2.7941 2.7941 3.1794 3.1794 4.3275 4.3275 4.4354 4.4354 12.1028 12.1028 14.1915 14.1915 18.3892 18.3892 19.3127 19.3127 k = 0.4514 0.2606 0.3629 ( 1575 PWs) bands (ev): -15.4879 -15.4879 -15.4347 -15.4347 -0.6855 -0.6855 -0.2476 -0.2476 0.0389 0.0389 0.5425 0.5425 0.7686 0.7686 1.6471 1.6471 2.5954 2.5954 2.7761 2.7761 3.2052 3.2052 4.3305 4.3305 4.4383 4.4383 12.1268 12.1268 14.2340 14.2340 18.2855 18.2855 19.3068 19.3068 k = 0.4479 0.2586 0.3742 ( 1573 PWs) bands (ev): -15.4861 -15.4861 -15.4350 -15.4350 -0.6758 -0.6758 -0.2348 -0.2348 0.0314 0.0314 0.5353 0.5353 0.7609 0.7609 1.6172 1.6172 2.6054 2.6054 2.7573 2.7573 3.2306 3.2306 4.3337 4.3337 4.4417 4.4417 12.1522 12.1522 14.2792 14.2792 18.1769 18.1769 19.3019 19.3019 k = 0.4444 0.2566 0.3856 ( 1573 PWs) bands (ev): -15.4842 -15.4842 -15.4354 -15.4354 -0.6658 -0.6658 -0.2214 -0.2214 0.0236 0.0236 0.5276 0.5276 0.7528 0.7528 1.5886 1.5886 2.6141 2.6141 2.7380 2.7380 3.2557 3.2557 4.3371 4.3371 4.4456 4.4456 12.1790 12.1790 14.3272 14.3272 18.0640 18.0640 19.2978 19.2978 k = 0.4410 0.2546 0.3969 ( 1569 PWs) bands (ev): -15.4824 -15.4824 -15.4357 -15.4357 -0.6556 -0.6556 -0.2074 -0.2074 0.0156 0.0156 0.5198 0.5198 0.7443 0.7443 1.5617 1.5617 2.6208 2.6208 2.7185 2.7185 3.2806 3.2806 4.3409 4.3409 4.4501 4.4501 12.2071 12.2071 14.3777 14.3777 17.9475 17.9475 19.2942 19.2942 k = 0.4375 0.2526 0.4082 ( 1565 PWs) bands (ev): -15.4806 -15.4806 -15.4359 -15.4359 -0.6452 -0.6452 -0.1928 -0.1928 0.0074 0.0074 0.5118 0.5118 0.7354 0.7354 1.5365 1.5365 2.6243 2.6243 2.7000 2.7000 3.3052 3.3052 4.3449 4.3449 4.4550 4.4550 12.2363 12.2363 14.4308 14.4308 17.8281 17.8281 19.2909 19.2909 k = 0.4340 0.2506 0.4196 ( 1569 PWs) bands (ev): -15.4788 -15.4788 -15.4360 -15.4360 -0.6348 -0.6348 -0.1779 -0.1779 -0.0009 -0.0009 0.5036 0.5036 0.7260 0.7260 1.5131 1.5131 2.6225 2.6225 2.6842 2.6842 3.3298 3.3298 4.3491 4.3491 4.4602 4.4602 12.2665 12.2665 14.4864 14.4864 17.7063 17.7063 19.2877 19.2877 k = 0.4306 0.2486 0.4309 ( 1569 PWs) bands (ev): -15.4772 -15.4772 -15.4360 -15.4360 -0.6245 -0.6245 -0.1627 -0.1627 -0.0092 -0.0092 0.4956 0.4956 0.7163 0.7163 1.4918 1.4918 2.6132 2.6132 2.6734 2.6734 3.3545 3.3545 4.3536 4.3536 4.4659 4.4659 12.2976 12.2976 14.5443 14.5443 17.5825 17.5825 19.2846 19.2846 k = 0.4271 0.2466 0.4423 ( 1572 PWs) bands (ev): -15.4758 -15.4758 -15.4358 -15.4358 -0.6144 -0.6144 -0.1473 -0.1473 -0.0173 -0.0173 0.4877 0.4877 0.7063 0.7063 1.4725 1.4725 2.5966 2.5966 2.6671 2.6671 3.3795 3.3795 4.3583 4.3583 4.4719 4.4719 12.3295 12.3295 14.6045 14.6045 17.4572 17.4572 19.2812 19.2812 k = 0.4236 0.2446 0.4536 ( 1572 PWs) bands (ev): -15.4747 -15.4747 -15.4353 -15.4353 -0.6046 -0.6046 -0.1319 -0.1319 -0.0249 -0.0249 0.4802 0.4802 0.6960 0.6960 1.4552 1.4552 2.5756 2.5756 2.6626 2.6626 3.4048 3.4048 4.3631 4.3631 4.4782 4.4782 12.3619 12.3619 14.6669 14.6669 17.3309 17.3309 19.2775 19.2775 k = 0.4201 0.2426 0.4649 ( 1570 PWs) bands (ev): -15.4739 -15.4739 -15.4345 -15.4345 -0.5952 -0.5952 -0.1168 -0.1168 -0.0319 -0.0319 0.4733 0.4733 0.6855 0.6855 1.4400 1.4400 2.5521 2.5521 2.6577 2.6577 3.4306 3.4306 4.3681 4.3681 4.4847 4.4847 12.3947 12.3947 14.7314 14.7314 17.2040 17.2040 19.2732 19.2732 k = 0.4167 0.2406 0.4763 ( 1570 PWs) bands (ev): -15.4734 -15.4734 -15.4334 -15.4334 -0.5865 -0.5865 -0.1025 -0.1025 -0.0379 -0.0379 0.4670 0.4670 0.6747 0.6747 1.4268 1.4268 2.5273 2.5273 2.6516 2.6516 3.4570 3.4570 4.3730 4.3730 4.4914 4.4914 12.4277 12.4277 14.7979 14.7979 17.0768 17.0768 19.2683 19.2683 k = 0.4132 0.2386 0.4876 ( 1573 PWs) bands (ev): -15.4734 -15.4734 -15.4319 -15.4319 -0.5785 -0.5785 -0.0898 -0.0898 -0.0419 -0.0419 0.4616 0.4616 0.6637 0.6637 1.4156 1.4156 2.5017 2.5017 2.6436 2.6436 3.4840 3.4840 4.3779 4.3779 4.4982 4.4982 12.4607 12.4607 14.8663 14.8663 16.9498 16.9498 19.2624 19.2624 k = 0.4097 0.2366 0.4990 ( 1569 PWs) bands (ev): -15.4737 -15.4737 -15.4300 -15.4300 -0.5714 -0.5714 -0.0804 -0.0804 -0.0423 -0.0423 0.4574 0.4574 0.6528 0.6528 1.4063 1.4063 2.4756 2.4756 2.6338 2.6338 3.5116 3.5116 4.3827 4.3827 4.5051 4.5051 12.4934 12.4934 14.9365 14.9365 16.8233 16.8233 19.2555 19.2555 k = 0.4062 0.2345 0.5103 ( 1571 PWs) bands (ev): -15.4746 -15.4746 -15.4277 -15.4277 -0.5655 -0.5655 -0.0760 -0.0760 -0.0376 -0.0376 0.4544 0.4544 0.6417 0.6417 1.3989 1.3989 2.4494 2.4494 2.6219 2.6219 3.5399 3.5399 4.3874 4.3874 4.5120 4.5120 12.5256 12.5256 15.0082 15.0082 16.6977 16.6977 19.2472 19.2472 k = 0.4028 0.2325 0.5217 ( 1571 PWs) bands (ev): -15.4758 -15.4758 -15.4251 -15.4251 -0.5606 -0.5606 -0.0755 -0.0755 -0.0288 -0.0288 0.4529 0.4529 0.6307 0.6307 1.3932 1.3932 2.4231 2.4231 2.6083 2.6083 3.5687 3.5687 4.3918 4.3918 4.5189 4.5189 12.5569 12.5569 15.0813 15.0813 16.5737 16.5737 19.2372 19.2372 k = 0.3993 0.2305 0.5330 ( 1569 PWs) bands (ev): -15.4775 -15.4775 -15.4221 -15.4221 -0.5570 -0.5570 -0.0764 -0.0764 -0.0185 -0.0185 0.4527 0.4527 0.6200 0.6200 1.3892 1.3892 2.3971 2.3971 2.5929 2.5929 3.5981 3.5981 4.3959 4.3959 4.5257 4.5257 12.5872 12.5872 15.1554 15.1554 16.4518 16.4518 19.2254 19.2254 k = 0.3958 0.2285 0.5443 ( 1573 PWs) bands (ev): -15.4795 -15.4795 -15.4188 -15.4188 -0.5546 -0.5546 -0.0776 -0.0776 -0.0083 -0.0083 0.4539 0.4539 0.6097 0.6097 1.3866 1.3866 2.3713 2.3713 2.5759 2.5759 3.6279 3.6279 4.3997 4.3997 4.5325 4.5325 12.6160 12.6160 15.2299 15.2299 16.3329 16.3329 19.2113 19.2113 k = 0.3924 0.2265 0.5557 ( 1575 PWs) bands (ev): -15.4819 -15.4819 -15.4153 -15.4153 -0.5535 -0.5535 -0.0785 -0.0785 0.0013 0.0013 0.4564 0.4564 0.6001 0.6001 1.3857 1.3857 2.3460 2.3460 2.5577 2.5577 3.6581 3.6581 4.4032 4.4032 4.5391 4.5391 12.6430 12.6430 15.3039 15.3039 16.2183 16.2183 19.1951 19.1951 k = 0.3889 0.2245 0.5670 ( 1579 PWs) bands (ev): -15.4847 -15.4847 -15.4115 -15.4115 -0.5535 -0.5535 -0.0788 -0.0788 0.0099 0.0099 0.4598 0.4598 0.5916 0.5916 1.3861 1.3861 2.3213 2.3213 2.5383 2.5383 3.6886 3.6886 4.4063 4.4063 4.5456 4.5456 12.6678 12.6678 15.3754 15.3754 16.1102 16.1102 19.1767 19.1767 k = 0.3854 0.2225 0.5784 ( 1575 PWs) bands (ev): -15.4877 -15.4877 -15.4074 -15.4074 -0.5546 -0.5546 -0.0787 -0.0787 0.0175 0.0175 0.4635 0.4635 0.5848 0.5848 1.3878 1.3878 2.2974 2.2974 2.5181 2.5181 3.7192 3.7192 4.4090 4.4090 4.5518 4.5518 12.6899 12.6899 15.4405 15.4405 16.0132 16.0132 19.1567 19.1567 k = 0.3819 0.2205 0.5897 ( 1573 PWs) bands (ev): -15.4912 -15.4912 -15.4032 -15.4032 -0.5565 -0.5565 -0.0783 -0.0783 0.0239 0.0239 0.4668 0.4668 0.5805 0.5805 1.3907 1.3907 2.2745 2.2745 2.4973 2.4973 3.7498 3.7498 4.4113 4.4113 4.5578 4.5578 12.7090 12.7090 15.4898 15.4898 15.9368 15.9368 19.1356 19.1356 k = 0.3785 0.2185 0.6010 ( 1575 PWs) bands (ev): -15.4949 -15.4949 -15.3987 -15.3987 -0.5593 -0.5593 -0.0780 -0.0780 0.0292 0.0292 0.4684 0.4684 0.5795 0.5795 1.3948 1.3948 2.2527 2.2527 2.4762 2.4762 3.7804 3.7804 4.4132 4.4132 4.5635 4.5635 12.7245 12.7245 15.5062 15.5062 15.8987 15.8987 19.1141 19.1141 k = 0.3750 0.2165 0.6124 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.6250-0.0722 0.4082 ( 1580 PWs) bands (ev): -15.4990 -15.4990 -15.3940 -15.3940 -0.5626 -0.5626 -0.0779 -0.0779 0.0334 0.0334 0.4677 0.4677 0.5824 0.5824 1.3999 1.3999 2.2322 2.2322 2.4550 2.4550 3.8108 3.8108 4.4148 4.4148 4.5688 4.5688 12.7360 12.7360 15.4774 15.4774 15.9118 15.9118 19.0931 19.0931 k = 0.6190-0.0825 0.4082 ( 1580 PWs) bands (ev): -15.5061 -15.5061 -15.3860 -15.3860 -0.5693 -0.5693 -0.0774 -0.0774 0.0392 0.0392 0.4646 0.4646 0.5920 0.5920 1.4100 1.4100 2.1985 2.1985 2.4187 2.4187 3.8621 3.8621 4.4176 4.4176 4.5777 4.5777 12.7504 12.7504 15.3931 15.3931 15.9751 15.9751 19.0581 19.0581 k = 0.6131-0.0928 0.4082 ( 1580 PWs) bands (ev): -15.5129 -15.5129 -15.3784 -15.3784 -0.5771 -0.5771 -0.0760 -0.0760 0.0438 0.0438 0.4618 0.4618 0.6036 0.6036 1.4206 1.4206 2.1656 2.1656 2.3825 2.3825 3.9117 3.9117 4.4212 4.4212 4.5864 4.5864 12.7623 12.7623 15.3093 15.3093 16.0393 16.0393 19.0247 19.0247 k = 0.6071-0.1031 0.4082 ( 1596 PWs) bands (ev): -15.5194 -15.5194 -15.3711 -15.3711 -0.5858 -0.5858 -0.0741 -0.0741 0.0471 0.0471 0.4594 0.4594 0.6165 0.6165 1.4317 1.4317 2.1333 2.1333 2.3463 2.3463 3.9593 3.9593 4.4258 4.4258 4.5950 4.5950 12.7717 12.7717 15.2270 15.2270 16.1029 16.1029 18.9938 18.9938 k = 0.6012-0.1134 0.4082 ( 1596 PWs) bands (ev): -15.5256 -15.5256 -15.3643 -15.3643 -0.5954 -0.5954 -0.0713 -0.0713 0.0493 0.0493 0.4581 0.4581 0.6311 0.6311 1.4434 1.4434 2.1020 2.1020 2.3101 2.3101 4.0043 4.0043 4.4318 4.4318 4.6034 4.6034 12.7791 12.7791 15.1471 15.1471 16.1651 16.1651 18.9662 18.9662 k = 0.5952-0.1237 0.4082 ( 1596 PWs) bands (ev): -15.5314 -15.5314 -15.3578 -15.3578 -0.6055 -0.6055 -0.0679 -0.0679 0.0504 0.0504 0.4578 0.4578 0.6467 0.6467 1.4554 1.4554 2.0716 2.0716 2.2740 2.2740 4.0462 4.0462 4.4395 4.4395 4.6116 4.6116 12.7846 12.7846 15.0697 15.0697 16.2251 16.2251 18.9423 18.9423 k = 0.5893-0.1340 0.4082 ( 1590 PWs) bands (ev): -15.5369 -15.5369 -15.3517 -15.3517 -0.6159 -0.6159 -0.0639 -0.0639 0.0505 0.0505 0.4585 0.4585 0.6632 0.6632 1.4680 1.4680 2.0422 2.0422 2.2381 2.2381 4.0845 4.0845 4.4490 4.4490 4.6196 4.6196 12.7886 12.7886 14.9954 14.9954 16.2825 16.2825 18.9223 18.9223 k = 0.5833-0.1443 0.4082 ( 1582 PWs) bands (ev): -15.5421 -15.5421 -15.3460 -15.3460 -0.6265 -0.6265 -0.0596 -0.0596 0.0498 0.0498 0.4601 0.4601 0.6804 0.6804 1.4810 1.4810 2.0140 2.0140 2.2023 2.2023 4.1187 4.1187 4.4607 4.4607 4.6274 4.6274 12.7911 12.7911 14.9244 14.9244 16.3367 16.3367 18.9062 18.9062 k = 0.5774-0.1546 0.4082 ( 1582 PWs) bands (ev): -15.5469 -15.5469 -15.3407 -15.3407 -0.6372 -0.6372 -0.0552 -0.0552 0.0484 0.0484 0.4624 0.4624 0.6977 0.6977 1.4944 1.4944 1.9870 1.9870 2.1668 2.1668 4.1484 4.1484 4.4746 4.4746 4.6350 4.6350 12.7926 12.7926 14.8569 14.8569 16.3875 16.3875 18.8938 18.8938 k = 0.5714-0.1650 0.4082 ( 1582 PWs) bands (ev): -15.5513 -15.5513 -15.3358 -15.3358 -0.6477 -0.6477 -0.0507 -0.0507 0.0464 0.0464 0.4654 0.4654 0.7153 0.7153 1.5083 1.5083 1.9614 1.9614 2.1315 2.1315 4.1735 4.1735 4.4905 4.4905 4.6424 4.6424 12.7930 12.7930 14.7934 14.7934 16.4345 16.4345 18.8849 18.8849 k = 0.5655-0.1753 0.4082 ( 1586 PWs) bands (ev): -15.5555 -15.5555 -15.3312 -15.3312 -0.6579 -0.6579 -0.0464 -0.0464 0.0439 0.0439 0.4688 0.4688 0.7327 0.7327 1.5227 1.5227 1.9371 1.9371 2.0966 2.0966 4.1943 4.1943 4.5080 4.5080 4.6496 4.6496 12.7927 12.7927 14.7339 14.7339 16.4776 16.4776 18.8790 18.8790 k = 0.5595-0.1856 0.4082 ( 1586 PWs) bands (ev): -15.5592 -15.5592 -15.3271 -15.3271 -0.6677 -0.6677 -0.0421 -0.0421 0.0413 0.0413 0.4726 0.4726 0.7499 0.7499 1.5376 1.5376 1.9144 1.9144 2.0621 2.0621 4.2110 4.2110 4.5265 4.5265 4.6568 4.6568 12.7919 12.7919 14.6787 14.6787 16.5165 16.5165 18.8757 18.8757 k = 0.5536-0.1959 0.4082 ( 1586 PWs) bands (ev): -15.5627 -15.5627 -15.3234 -15.3234 -0.6768 -0.6768 -0.0380 -0.0380 0.0386 0.0386 0.4766 0.4766 0.7665 0.7665 1.5531 1.5531 1.8934 1.8934 2.0282 2.0282 4.2243 4.2243 4.5452 4.5452 4.6639 4.6639 12.7906 12.7906 14.6281 14.6281 16.5514 16.5514 18.8745 18.8745 k = 0.5476-0.2062 0.4082 ( 1580 PWs) bands (ev): -15.5657 -15.5657 -15.3200 -15.3200 -0.6853 -0.6853 -0.0342 -0.0342 0.0359 0.0359 0.4808 0.4808 0.7824 0.7824 1.5693 1.5693 1.8742 1.8742 1.9950 1.9950 4.2347 4.2347 4.5633 4.5633 4.6709 4.6709 12.7890 12.7890 14.5822 14.5822 16.5821 16.5821 18.8748 18.8748 k = 0.5417-0.2165 0.4082 ( 1580 PWs) bands (ev): -15.5684 -15.5684 -15.3170 -15.3170 -0.6930 -0.6930 -0.0308 -0.0308 0.0334 0.0334 0.4847 0.4847 0.7971 0.7971 1.5862 1.5862 1.8569 1.8569 1.9627 1.9627 4.2428 4.2428 4.5799 4.5799 4.6780 4.6780 12.7873 12.7873 14.5413 14.5413 16.6088 16.6088 18.8761 18.8761 k = 0.5357-0.2268 0.4082 ( 1584 PWs) bands (ev): -15.5708 -15.5708 -15.3145 -15.3145 -0.6998 -0.6998 -0.0279 -0.0279 0.0310 0.0310 0.4884 0.4884 0.8104 0.8104 1.6036 1.6036 1.8416 1.8416 1.9313 1.9313 4.2490 4.2490 4.5944 4.5944 4.6852 4.6852 12.7856 12.7856 14.5054 14.5054 16.6316 16.6316 18.8779 18.8779 k = 0.5298-0.2371 0.4082 ( 1584 PWs) bands (ev): -15.5728 -15.5728 -15.3123 -15.3123 -0.7057 -0.7057 -0.0254 -0.0254 0.0290 0.0290 0.4918 0.4918 0.8223 0.8223 1.6216 1.6216 1.8283 1.8283 1.9011 1.9011 4.2537 4.2537 4.6066 4.6066 4.6921 4.6921 12.7840 12.7840 14.4748 14.4748 16.6505 16.6505 18.8799 18.8799 k = 0.5238-0.2474 0.4082 ( 1584 PWs) bands (ev): -15.5744 -15.5744 -15.3106 -15.3106 -0.7106 -0.7106 -0.0234 -0.0234 0.0274 0.0274 0.4947 0.4947 0.8323 0.8323 1.6400 1.6400 1.8173 1.8173 1.8726 1.8726 4.2572 4.2572 4.6163 4.6163 4.6987 4.6987 12.7825 12.7825 14.4496 14.4496 16.6658 16.6658 18.8818 18.8818 k = 0.5179-0.2577 0.4082 ( 1588 PWs) bands (ev): -15.5757 -15.5757 -15.3092 -15.3092 -0.7145 -0.7145 -0.0219 -0.0219 0.0261 0.0261 0.4970 0.4970 0.8402 0.8402 1.6583 1.6583 1.8085 1.8085 1.8464 1.8464 4.2597 4.2597 4.6235 4.6235 4.7044 4.7044 12.7813 12.7813 14.4299 14.4299 16.6775 16.6775 18.8834 18.8834 k = 0.5119-0.2681 0.4082 ( 1588 PWs) bands (ev): -15.5766 -15.5766 -15.3082 -15.3082 -0.7173 -0.7173 -0.0208 -0.0208 0.0251 0.0251 0.4987 0.4987 0.8461 0.8461 1.6755 1.6755 1.8017 1.8017 1.8239 1.8239 4.2614 4.2614 4.6284 4.6284 4.7089 4.7089 12.7804 12.7804 14.4157 14.4157 16.6858 16.6858 18.8847 18.8847 k = 0.5060-0.2784 0.4082 ( 1588 PWs) bands (ev): -15.5771 -15.5771 -15.3076 -15.3076 -0.7189 -0.7189 -0.0201 -0.0201 0.0246 0.0246 0.4998 0.4998 0.8497 0.8497 1.6891 1.6891 1.7962 1.7962 1.8085 1.8085 4.2624 4.2624 4.6313 4.6313 4.7117 4.7117 12.7798 12.7798 14.4072 14.4072 16.6907 16.6907 18.8854 18.8854 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -15.5773 -15.5773 -15.3074 -15.3074 -0.7195 -0.7195 -0.0199 -0.0199 0.0244 0.0244 0.5001 0.5001 0.8509 0.8509 1.6946 1.6946 1.7930 1.7930 1.8037 1.8037 4.2627 4.2627 4.6322 4.6322 4.7127 4.7127 12.7797 12.7797 14.4044 14.4044 16.6924 16.6924 18.8857 18.8857 Writing output data file CdF2.save init_run : 0.26s CPU 1.00s WALL ( 1 calls) electrons : 47.99s CPU 49.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.02s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 47.98s CPU 49.79s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 389 calls) cegterg : 43.98s CPU 44.94s WALL ( 389 calls) Called by sum_band: Called by *egterg: h_psi : 22.73s CPU 23.31s WALL ( 6181 calls) s_psi : 0.78s CPU 0.75s WALL ( 6181 calls) g_psi : 0.07s CPU 0.05s WALL ( 5403 calls) cdiaghg : 19.56s CPU 20.09s WALL ( 5792 calls) cegterg:over : 1.45s CPU 1.49s WALL ( 5403 calls) cegterg:upda : 0.98s CPU 0.97s WALL ( 5403 calls) cegterg:last : 0.58s CPU 0.65s WALL ( 1167 calls) cdiaghg:chol : 0.96s CPU 1.01s WALL ( 5792 calls) cdiaghg:inve : 0.44s CPU 0.44s WALL ( 5792 calls) cdiaghg:para : 1.14s CPU 1.25s WALL ( 11584 calls) Called by h_psi: h_psi:vloc : 20.58s CPU 21.23s WALL ( 6181 calls) h_psi:vnl : 2.14s CPU 2.05s WALL ( 6181 calls) add_vuspsi : 1.04s CPU 1.00s WALL ( 6181 calls) General routines calbec : 1.06s CPU 1.04s WALL ( 6181 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.56s CPU 19.02s WALL ( 475684 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.15s WALL ( 778 calls) Parallel routines fft_scatter : 9.52s CPU 9.50s WALL ( 475707 calls) PWSCF : 0m57.16s CPU 1m31.81s WALL This run was terminated on: 16:45:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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