Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:14 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: ./Tl2S.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 23 20 5 831 652 101 Max 24 21 6 840 671 108 Sum 847 733 211 30095 23773 3825 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 581.2308 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.653390 celldm(2)= 1.000000 celldm(3)= 1.497119 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.497119 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.667949 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0030030 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0030030 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0030030 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0030030 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0030030 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0030030 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0030030 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0030030 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0030030 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0030030 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0030030 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0030030 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030030 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0030030 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0030030 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0030030 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0030030 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0030030 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0030030 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0030030 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030030 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0030030 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0030030 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0030030 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0030030 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0030030 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0030030 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0030030 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030030 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0030030 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0030030 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0030030 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0030030 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0030030 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0030030 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030030 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030030 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030030 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030030 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030030 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030030 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030030 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030030 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030030 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030030 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030030 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030030 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030030 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030030 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030030 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030030 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030030 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030030 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030030 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030030 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030030 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0030030 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0030030 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0030030 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0030030 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0030030 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0030030 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0030030 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0030030 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0030030 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0030030 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0030030 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0030030 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0030030 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0030030 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0030030 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0030030 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0030030 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0030030 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0030030 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0030030 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030030 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0030030 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0030030 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0030030 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0030030 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0030030 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0030030 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0030030 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0030030 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0030030 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0030030 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0030030 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0030030 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0030030 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0030030 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0030030 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0030030 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0030030 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0030030 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0030030 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0030030 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0030030 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0030030 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 128) = ( 0.0000000 0.0000000 0.0128452), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0256904), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0385355), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0513807), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0642259), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0770711), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0899163), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.1027614), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.1156066), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.1284518), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.1412970), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.1541422), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.1669874), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.1798325), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.1926777), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.2055229), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.2183681), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.2312133), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.2440584), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.2569036), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.2697488), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.2825940), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.2954392), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.3082843), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.3211295), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.3339747), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.3339747), wk = 0.0030030 k( 155) = ( 0.0111111 0.0064150 0.3339747), wk = 0.0030030 k( 156) = ( 0.0222222 0.0128300 0.3339747), wk = 0.0030030 k( 157) = ( 0.0333333 0.0192450 0.3339747), wk = 0.0030030 k( 158) = ( 0.0444444 0.0256600 0.3339747), wk = 0.0030030 k( 159) = ( 0.0555556 0.0320750 0.3339747), wk = 0.0030030 k( 160) = ( 0.0666667 0.0384900 0.3339747), wk = 0.0030030 k( 161) = ( 0.0777778 0.0449050 0.3339747), wk = 0.0030030 k( 162) = ( 0.0888889 0.0513200 0.3339747), wk = 0.0030030 k( 163) = ( 0.1000000 0.0577350 0.3339747), wk = 0.0030030 k( 164) = ( 0.1111111 0.0641500 0.3339747), wk = 0.0030030 k( 165) = ( 0.1222222 0.0705650 0.3339747), wk = 0.0030030 k( 166) = ( 0.1333333 0.0769800 0.3339747), wk = 0.0030030 k( 167) = ( 0.1444444 0.0833950 0.3339747), wk = 0.0030030 k( 168) = ( 0.1555556 0.0898100 0.3339747), wk = 0.0030030 k( 169) = ( 0.1666667 0.0962250 0.3339747), wk = 0.0030030 k( 170) = ( 0.1777778 0.1026400 0.3339747), wk = 0.0030030 k( 171) = ( 0.1888889 0.1090551 0.3339747), wk = 0.0030030 k( 172) = ( 0.2000000 0.1154701 0.3339747), wk = 0.0030030 k( 173) = ( 0.2111111 0.1218851 0.3339747), wk = 0.0030030 k( 174) = ( 0.2222222 0.1283001 0.3339747), wk = 0.0030030 k( 175) = ( 0.2333333 0.1347151 0.3339747), wk = 0.0030030 k( 176) = ( 0.2444444 0.1411301 0.3339747), wk = 0.0030030 k( 177) = ( 0.2555556 0.1475451 0.3339747), wk = 0.0030030 k( 178) = ( 0.2666667 0.1539601 0.3339747), wk = 0.0030030 k( 179) = ( 0.2777778 0.1603751 0.3339747), wk = 0.0030030 k( 180) = ( 0.2888889 0.1667901 0.3339747), wk = 0.0030030 k( 181) = ( 0.3000000 0.1732051 0.3339747), wk = 0.0030030 k( 182) = ( 0.3111111 0.1796201 0.3339747), wk = 0.0030030 k( 183) = ( 0.3222222 0.1860351 0.3339747), wk = 0.0030030 k( 184) = ( 0.3333333 0.1924501 0.3339747), wk = 0.0030030 k( 185) = ( 0.3444444 0.1988651 0.3339747), wk = 0.0030030 k( 186) = ( 0.3555556 0.2052801 0.3339747), wk = 0.0030030 k( 187) = ( 0.3666667 0.2116951 0.3339747), wk = 0.0030030 k( 188) = ( 0.3777778 0.2181101 0.3339747), wk = 0.0030030 k( 189) = ( 0.3888889 0.2245251 0.3339747), wk = 0.0030030 k( 190) = ( 0.4000000 0.2309401 0.3339747), wk = 0.0030030 k( 191) = ( 0.4111111 0.2373551 0.3339747), wk = 0.0030030 k( 192) = ( 0.4222222 0.2437701 0.3339747), wk = 0.0030030 k( 193) = ( 0.4333333 0.2501851 0.3339747), wk = 0.0030030 k( 194) = ( 0.4444444 0.2566001 0.3339747), wk = 0.0030030 k( 195) = ( 0.4555556 0.2630151 0.3339747), wk = 0.0030030 k( 196) = ( 0.4666667 0.2694301 0.3339747), wk = 0.0030030 k( 197) = ( 0.4777778 0.2758451 0.3339747), wk = 0.0030030 k( 198) = ( 0.4888889 0.2822601 0.3339747), wk = 0.0030030 k( 199) = ( 0.5000000 0.2886751 0.3339747), wk = 0.0030030 k( 200) = ( 0.5000000 0.2886751 0.3339747), wk = 0.0030030 k( 201) = ( 0.4935897 0.2997780 0.3339747), wk = 0.0030030 k( 202) = ( 0.4871795 0.3108809 0.3339747), wk = 0.0030030 k( 203) = ( 0.4807692 0.3219838 0.3339747), wk = 0.0030030 k( 204) = ( 0.4743590 0.3330867 0.3339747), wk = 0.0030030 k( 205) = ( 0.4679487 0.3441896 0.3339747), wk = 0.0030030 k( 206) = ( 0.4615385 0.3552925 0.3339747), wk = 0.0030030 k( 207) = ( 0.4551282 0.3663954 0.3339747), wk = 0.0030030 k( 208) = ( 0.4487179 0.3774983 0.3339747), wk = 0.0030030 k( 209) = ( 0.4423077 0.3886011 0.3339747), wk = 0.0030030 k( 210) = ( 0.4358974 0.3997040 0.3339747), wk = 0.0030030 k( 211) = ( 0.4294872 0.4108069 0.3339747), wk = 0.0030030 k( 212) = ( 0.4230769 0.4219098 0.3339747), wk = 0.0030030 k( 213) = ( 0.4166667 0.4330127 0.3339747), wk = 0.0030030 k( 214) = ( 0.4102564 0.4441156 0.3339747), wk = 0.0030030 k( 215) = ( 0.4038462 0.4552185 0.3339747), wk = 0.0030030 k( 216) = ( 0.3974359 0.4663214 0.3339747), wk = 0.0030030 k( 217) = ( 0.3910256 0.4774243 0.3339747), wk = 0.0030030 k( 218) = ( 0.3846154 0.4885271 0.3339747), wk = 0.0030030 k( 219) = ( 0.3782051 0.4996300 0.3339747), wk = 0.0030030 k( 220) = ( 0.3717949 0.5107329 0.3339747), wk = 0.0030030 k( 221) = ( 0.3653846 0.5218358 0.3339747), wk = 0.0030030 k( 222) = ( 0.3589744 0.5329387 0.3339747), wk = 0.0030030 k( 223) = ( 0.3525641 0.5440416 0.3339747), wk = 0.0030030 k( 224) = ( 0.3461538 0.5551445 0.3339747), wk = 0.0030030 k( 225) = ( 0.3397436 0.5662474 0.3339747), wk = 0.0030030 k( 226) = ( 0.3333333 0.5773503 0.3339747), wk = 0.0030030 k( 227) = ( 0.3333333 0.5773503 0.3339747), wk = 0.0030030 k( 228) = ( 0.3269231 0.5662474 0.3339747), wk = 0.0030030 k( 229) = ( 0.3205128 0.5551445 0.3339747), wk = 0.0030030 k( 230) = ( 0.3141026 0.5440416 0.3339747), wk = 0.0030030 k( 231) = ( 0.3076923 0.5329387 0.3339747), wk = 0.0030030 k( 232) = ( 0.3012821 0.5218358 0.3339747), wk = 0.0030030 k( 233) = ( 0.2948718 0.5107329 0.3339747), wk = 0.0030030 k( 234) = ( 0.2884615 0.4996300 0.3339747), wk = 0.0030030 k( 235) = ( 0.2820513 0.4885271 0.3339747), wk = 0.0030030 k( 236) = ( 0.2756410 0.4774243 0.3339747), wk = 0.0030030 k( 237) = ( 0.2692308 0.4663214 0.3339747), wk = 0.0030030 k( 238) = ( 0.2628205 0.4552185 0.3339747), wk = 0.0030030 k( 239) = ( 0.2564103 0.4441156 0.3339747), wk = 0.0030030 k( 240) = ( 0.2500000 0.4330127 0.3339747), wk = 0.0030030 k( 241) = ( 0.2435897 0.4219098 0.3339747), wk = 0.0030030 k( 242) = ( 0.2371795 0.4108069 0.3339747), wk = 0.0030030 k( 243) = ( 0.2307692 0.3997040 0.3339747), wk = 0.0030030 k( 244) = ( 0.2243590 0.3886011 0.3339747), wk = 0.0030030 k( 245) = ( 0.2179487 0.3774983 0.3339747), wk = 0.0030030 k( 246) = ( 0.2115385 0.3663954 0.3339747), wk = 0.0030030 k( 247) = ( 0.2051282 0.3552925 0.3339747), wk = 0.0030030 k( 248) = ( 0.1987180 0.3441896 0.3339747), wk = 0.0030030 k( 249) = ( 0.1923077 0.3330867 0.3339747), wk = 0.0030030 k( 250) = ( 0.1858974 0.3219838 0.3339747), wk = 0.0030030 k( 251) = ( 0.1794872 0.3108809 0.3339747), wk = 0.0030030 k( 252) = ( 0.1730769 0.2997780 0.3339747), wk = 0.0030030 k( 253) = ( 0.1666667 0.2886751 0.3339747), wk = 0.0030030 k( 254) = ( 0.1602564 0.2775722 0.3339747), wk = 0.0030030 k( 255) = ( 0.1538461 0.2664693 0.3339747), wk = 0.0030030 k( 256) = ( 0.1474359 0.2553665 0.3339747), wk = 0.0030030 k( 257) = ( 0.1410256 0.2442636 0.3339747), wk = 0.0030030 k( 258) = ( 0.1346154 0.2331607 0.3339747), wk = 0.0030030 k( 259) = ( 0.1282051 0.2220578 0.3339747), wk = 0.0030030 k( 260) = ( 0.1217949 0.2109549 0.3339747), wk = 0.0030030 k( 261) = ( 0.1153846 0.1998520 0.3339747), wk = 0.0030030 k( 262) = ( 0.1089744 0.1887491 0.3339747), wk = 0.0030030 k( 263) = ( 0.1025641 0.1776462 0.3339747), wk = 0.0030030 k( 264) = ( 0.0961538 0.1665434 0.3339747), wk = 0.0030030 k( 265) = ( 0.0897436 0.1554405 0.3339747), wk = 0.0030030 k( 266) = ( 0.0833333 0.1443376 0.3339747), wk = 0.0030030 k( 267) = ( 0.0769231 0.1332347 0.3339747), wk = 0.0030030 k( 268) = ( 0.0705128 0.1221318 0.3339747), wk = 0.0030030 k( 269) = ( 0.0641026 0.1110289 0.3339747), wk = 0.0030030 k( 270) = ( 0.0576923 0.0999260 0.3339747), wk = 0.0030030 k( 271) = ( 0.0512821 0.0888231 0.3339747), wk = 0.0030030 k( 272) = ( 0.0448718 0.0777202 0.3339747), wk = 0.0030030 k( 273) = ( 0.0384615 0.0666173 0.3339747), wk = 0.0030030 k( 274) = ( 0.0320513 0.0555144 0.3339747), wk = 0.0030030 k( 275) = ( 0.0256410 0.0444116 0.3339747), wk = 0.0030030 k( 276) = ( 0.0192308 0.0333087 0.3339747), wk = 0.0030030 k( 277) = ( 0.0128205 0.0222058 0.3339747), wk = 0.0030030 k( 278) = ( 0.0064103 0.0111029 0.3339747), wk = 0.0030030 k( 279) = ( 0.0000000 0.0000000 0.3339747), wk = 0.0030030 k( 280) = ( 0.5000000 0.2886751 0.3339747), wk = 0.0030030 k( 281) = ( 0.5000000 0.2886751 0.3211295), wk = 0.0030030 k( 282) = ( 0.5000000 0.2886751 0.3082843), wk = 0.0030030 k( 283) = ( 0.5000000 0.2886751 0.2954392), wk = 0.0030030 k( 284) = ( 0.5000000 0.2886751 0.2825940), wk = 0.0030030 k( 285) = ( 0.5000000 0.2886751 0.2697488), wk = 0.0030030 k( 286) = ( 0.5000000 0.2886751 0.2569036), wk = 0.0030030 k( 287) = ( 0.5000000 0.2886751 0.2440584), wk = 0.0030030 k( 288) = ( 0.5000000 0.2886751 0.2312133), wk = 0.0030030 k( 289) = ( 0.5000000 0.2886751 0.2183681), wk = 0.0030030 k( 290) = ( 0.5000000 0.2886751 0.2055229), wk = 0.0030030 k( 291) = ( 0.5000000 0.2886751 0.1926777), wk = 0.0030030 k( 292) = ( 0.5000000 0.2886751 0.1798325), wk = 0.0030030 k( 293) = ( 0.5000000 0.2886751 0.1669874), wk = 0.0030030 k( 294) = ( 0.5000000 0.2886751 0.1541422), wk = 0.0030030 k( 295) = ( 0.5000000 0.2886751 0.1412970), wk = 0.0030030 k( 296) = ( 0.5000000 0.2886751 0.1284518), wk = 0.0030030 k( 297) = ( 0.5000000 0.2886751 0.1156066), wk = 0.0030030 k( 298) = ( 0.5000000 0.2886751 0.1027614), wk = 0.0030030 k( 299) = ( 0.5000000 0.2886751 0.0899163), wk = 0.0030030 k( 300) = ( 0.5000000 0.2886751 0.0770711), wk = 0.0030030 k( 301) = ( 0.5000000 0.2886751 0.0642259), wk = 0.0030030 k( 302) = ( 0.5000000 0.2886751 0.0513807), wk = 0.0030030 k( 303) = ( 0.5000000 0.2886751 0.0385355), wk = 0.0030030 k( 304) = ( 0.5000000 0.2886751 0.0256904), wk = 0.0030030 k( 305) = ( 0.5000000 0.2886751 0.0128452), wk = 0.0030030 k( 306) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 307) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 308) = ( 0.3333333 0.5773503 0.0128452), wk = 0.0030030 k( 309) = ( 0.3333333 0.5773503 0.0256904), wk = 0.0030030 k( 310) = ( 0.3333333 0.5773503 0.0385355), wk = 0.0030030 k( 311) = ( 0.3333333 0.5773503 0.0513807), wk = 0.0030030 k( 312) = ( 0.3333333 0.5773503 0.0642259), wk = 0.0030030 k( 313) = ( 0.3333333 0.5773503 0.0770711), wk = 0.0030030 k( 314) = ( 0.3333333 0.5773503 0.0899163), wk = 0.0030030 k( 315) = ( 0.3333333 0.5773503 0.1027614), wk = 0.0030030 k( 316) = ( 0.3333333 0.5773503 0.1156066), wk = 0.0030030 k( 317) = ( 0.3333333 0.5773503 0.1284518), wk = 0.0030030 k( 318) = ( 0.3333333 0.5773503 0.1412970), wk = 0.0030030 k( 319) = ( 0.3333333 0.5773503 0.1541422), wk = 0.0030030 k( 320) = ( 0.3333333 0.5773503 0.1669874), wk = 0.0030030 k( 321) = ( 0.3333333 0.5773503 0.1798325), wk = 0.0030030 k( 322) = ( 0.3333333 0.5773503 0.1926777), wk = 0.0030030 k( 323) = ( 0.3333333 0.5773503 0.2055229), wk = 0.0030030 k( 324) = ( 0.3333333 0.5773503 0.2183681), wk = 0.0030030 k( 325) = ( 0.3333333 0.5773503 0.2312133), wk = 0.0030030 k( 326) = ( 0.3333333 0.5773503 0.2440584), wk = 0.0030030 k( 327) = ( 0.3333333 0.5773503 0.2569036), wk = 0.0030030 k( 328) = ( 0.3333333 0.5773503 0.2697488), wk = 0.0030030 k( 329) = ( 0.3333333 0.5773503 0.2825940), wk = 0.0030030 k( 330) = ( 0.3333333 0.5773503 0.2954392), wk = 0.0030030 k( 331) = ( 0.3333333 0.5773503 0.3082843), wk = 0.0030030 k( 332) = ( 0.3333333 0.5773503 0.3211295), wk = 0.0030030 k( 333) = ( 0.3333333 0.5773503 0.3339747), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0111111 -0.0000000 0.0000000), wk = 0.0030030 k( 3) = ( 0.0222222 -0.0000000 0.0000000), wk = 0.0030030 k( 4) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0444444 -0.0000000 0.0000000), wk = 0.0030030 k( 6) = ( 0.0555556 -0.0000000 0.0000000), wk = 0.0030030 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0777778 -0.0000000 -0.0000000), wk = 0.0030030 k( 9) = ( 0.0888889 -0.0000000 0.0000000), wk = 0.0030030 k( 10) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0030030 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0030030 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0030030 k( 15) = ( 0.1555556 -0.0000000 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0030030 k( 17) = ( 0.1777778 -0.0000000 0.0000000), wk = 0.0030030 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0030030 k( 19) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0030030 k( 20) = ( 0.2111111 -0.0000000 -0.0000000), wk = 0.0030030 k( 21) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0030030 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0030030 k( 24) = ( 0.2555556 -0.0000000 -0.0000000), wk = 0.0030030 k( 25) = ( 0.2666667 0.0000000 -0.0000000), wk = 0.0030030 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0030030 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0030030 k( 28) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0030030 k( 29) = ( 0.3111111 -0.0000000 -0.0000000), wk = 0.0030030 k( 30) = ( 0.3222222 -0.0000000 -0.0000000), wk = 0.0030030 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0030030 k( 32) = ( 0.3444444 -0.0000000 0.0000000), wk = 0.0030030 k( 33) = ( 0.3555556 -0.0000000 0.0000000), wk = 0.0030030 k( 34) = ( 0.3666667 -0.0000000 0.0000000), wk = 0.0030030 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0030030 k( 37) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0030030 k( 38) = ( 0.4111111 -0.0000000 0.0000000), wk = 0.0030030 k( 39) = ( 0.4222222 -0.0000000 -0.0000000), wk = 0.0030030 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4555556 -0.0000000 0.0000000), wk = 0.0030030 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0030030 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0030030 k( 45) = ( 0.4888889 -0.0000000 -0.0000000), wk = 0.0030030 k( 46) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0030030 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0030030 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4743590 0.0512820 0.0000000), wk = 0.0030030 k( 52) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0030030 k( 53) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0030030 k( 55) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0030030 k( 56) = ( 0.4423077 0.1153846 -0.0000000), wk = 0.0030030 k( 57) = ( 0.4358974 0.1282051 -0.0000000), wk = 0.0030030 k( 58) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030030 k( 59) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0030030 k( 60) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0030030 k( 61) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0030030 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0030030 k( 63) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0030030 k( 64) = ( 0.3910256 0.2179487 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030030 k( 67) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0030030 k( 68) = ( 0.3653846 0.2692308 -0.0000000), wk = 0.0030030 k( 69) = ( 0.3589744 0.2820513 0.0000000), wk = 0.0030030 k( 70) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0030030 k( 71) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0030030 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0030030 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 75) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0030030 k( 76) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0030030 k( 77) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0030030 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0030030 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0030030 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0030030 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0030030 k( 82) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0030030 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0030030 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0030030 k( 85) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0030030 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0030030 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030030 k( 88) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2243590 0.2243590 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0030030 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0030030 k( 94) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0030030 k( 95) = ( 0.1987180 0.1987179 0.0000000), wk = 0.0030030 k( 96) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0030030 k( 97) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0030030 k( 99) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0030030 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030030 k( 101) = ( 0.1602564 0.1602564 0.0000000), wk = 0.0030030 k( 102) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0030030 k( 103) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0030030 k( 104) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0030030 k( 105) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0030030 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1217949 0.1217949 -0.0000000), wk = 0.0030030 k( 108) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0030030 k( 109) = ( 0.1089744 0.1089744 0.0000000), wk = 0.0030030 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0030030 k( 111) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0030030 k( 112) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0030030 k( 113) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0030030 k( 114) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0030030 k( 115) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0030030 k( 116) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0030030 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0030030 k( 119) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0030030 k( 120) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0030030 k( 121) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0030030 k( 123) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0030030 k( 124) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0030030 k( 125) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0030030 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 128) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 155) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0030030 k( 156) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0030030 k( 157) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0030030 k( 158) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0030030 k( 159) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0030030 k( 160) = ( 0.0666667 -0.0000000 0.5000000), wk = 0.0030030 k( 161) = ( 0.0777778 -0.0000000 0.5000000), wk = 0.0030030 k( 162) = ( 0.0888889 -0.0000000 0.5000000), wk = 0.0030030 k( 163) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030030 k( 164) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0030030 k( 165) = ( 0.1222222 -0.0000000 0.5000000), wk = 0.0030030 k( 166) = ( 0.1333333 -0.0000000 0.5000000), wk = 0.0030030 k( 167) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0030030 k( 168) = ( 0.1555556 -0.0000000 0.5000000), wk = 0.0030030 k( 169) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0030030 k( 170) = ( 0.1777778 -0.0000000 0.5000000), wk = 0.0030030 k( 171) = ( 0.1888889 -0.0000000 0.5000000), wk = 0.0030030 k( 172) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030030 k( 173) = ( 0.2111111 -0.0000000 0.5000000), wk = 0.0030030 k( 174) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0030030 k( 175) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0030030 k( 176) = ( 0.2444444 -0.0000000 0.5000000), wk = 0.0030030 k( 177) = ( 0.2555556 -0.0000000 0.5000000), wk = 0.0030030 k( 178) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0030030 k( 179) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0030030 k( 180) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0030030 k( 181) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030030 k( 182) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0030030 k( 183) = ( 0.3222222 -0.0000000 0.5000000), wk = 0.0030030 k( 184) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0030030 k( 185) = ( 0.3444444 -0.0000000 0.5000000), wk = 0.0030030 k( 186) = ( 0.3555556 -0.0000000 0.5000000), wk = 0.0030030 k( 187) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0030030 k( 188) = ( 0.3777778 -0.0000000 0.5000000), wk = 0.0030030 k( 189) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0030030 k( 190) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030030 k( 191) = ( 0.4111111 -0.0000000 0.5000000), wk = 0.0030030 k( 192) = ( 0.4222222 -0.0000000 0.5000000), wk = 0.0030030 k( 193) = ( 0.4333333 -0.0000000 0.5000000), wk = 0.0030030 k( 194) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0030030 k( 195) = ( 0.4555556 -0.0000000 0.5000000), wk = 0.0030030 k( 196) = ( 0.4666667 0.0000000 0.5000000), wk = 0.0030030 k( 197) = ( 0.4777778 -0.0000000 0.5000000), wk = 0.0030030 k( 198) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0030030 k( 199) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 200) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 201) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030030 k( 202) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030030 k( 203) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030030 k( 204) = ( 0.4743590 0.0512820 0.5000000), wk = 0.0030030 k( 205) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030030 k( 206) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030030 k( 207) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030030 k( 208) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030030 k( 209) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030030 k( 210) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030030 k( 211) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030030 k( 212) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0030030 k( 213) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030030 k( 214) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030030 k( 215) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030030 k( 216) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030030 k( 217) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030030 k( 218) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030030 k( 219) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030030 k( 220) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030030 k( 221) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030030 k( 222) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030030 k( 223) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030030 k( 224) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030030 k( 225) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030030 k( 226) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 227) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 228) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0030030 k( 229) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0030030 k( 230) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0030030 k( 231) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0030030 k( 232) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0030030 k( 233) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0030030 k( 234) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0030030 k( 235) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0030030 k( 236) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0030030 k( 237) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0030030 k( 238) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0030030 k( 239) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0030030 k( 240) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030030 k( 241) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0030030 k( 242) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0030030 k( 243) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0030030 k( 244) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0030030 k( 245) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0030030 k( 246) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0030030 k( 247) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0030030 k( 248) = ( 0.1987180 0.1987179 0.5000000), wk = 0.0030030 k( 249) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0030030 k( 250) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0030030 k( 251) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0030030 k( 252) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0030030 k( 253) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030030 k( 254) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0030030 k( 255) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0030030 k( 256) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0030030 k( 257) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0030030 k( 258) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0030030 k( 259) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0030030 k( 260) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0030030 k( 261) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0030030 k( 262) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0030030 k( 263) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0030030 k( 264) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0030030 k( 265) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0030030 k( 266) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030030 k( 267) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0030030 k( 268) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0030030 k( 269) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0030030 k( 270) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0030030 k( 271) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0030030 k( 272) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0030030 k( 273) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0030030 k( 274) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0030030 k( 275) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0030030 k( 276) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0030030 k( 277) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0030030 k( 278) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0030030 k( 279) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 280) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 281) = ( 0.5000000 -0.0000000 0.4807692), wk = 0.0030030 k( 282) = ( 0.5000000 -0.0000000 0.4615385), wk = 0.0030030 k( 283) = ( 0.5000000 -0.0000000 0.4423077), wk = 0.0030030 k( 284) = ( 0.5000000 -0.0000000 0.4230769), wk = 0.0030030 k( 285) = ( 0.5000000 -0.0000000 0.4038461), wk = 0.0030030 k( 286) = ( 0.5000000 -0.0000000 0.3846154), wk = 0.0030030 k( 287) = ( 0.5000000 -0.0000000 0.3653846), wk = 0.0030030 k( 288) = ( 0.5000000 -0.0000000 0.3461538), wk = 0.0030030 k( 289) = ( 0.5000000 -0.0000000 0.3269231), wk = 0.0030030 k( 290) = ( 0.5000000 -0.0000000 0.3076923), wk = 0.0030030 k( 291) = ( 0.5000000 -0.0000000 0.2884615), wk = 0.0030030 k( 292) = ( 0.5000000 -0.0000000 0.2692308), wk = 0.0030030 k( 293) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0030030 k( 294) = ( 0.5000000 -0.0000000 0.2307692), wk = 0.0030030 k( 295) = ( 0.5000000 -0.0000000 0.2115385), wk = 0.0030030 k( 296) = ( 0.5000000 -0.0000000 0.1923077), wk = 0.0030030 k( 297) = ( 0.5000000 -0.0000000 0.1730769), wk = 0.0030030 k( 298) = ( 0.5000000 -0.0000000 0.1538461), wk = 0.0030030 k( 299) = ( 0.5000000 -0.0000000 0.1346154), wk = 0.0030030 k( 300) = ( 0.5000000 -0.0000000 0.1153846), wk = 0.0030030 k( 301) = ( 0.5000000 -0.0000000 0.0961538), wk = 0.0030030 k( 302) = ( 0.5000000 -0.0000000 0.0769231), wk = 0.0030030 k( 303) = ( 0.5000000 -0.0000000 0.0576923), wk = 0.0030030 k( 304) = ( 0.5000000 -0.0000000 0.0384615), wk = 0.0030030 k( 305) = ( 0.5000000 -0.0000000 0.0192308), wk = 0.0030030 k( 306) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 307) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 308) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0030030 k( 309) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0030030 k( 310) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0030030 k( 311) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0030030 k( 312) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0030030 k( 313) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0030030 k( 314) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0030030 k( 315) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0030030 k( 316) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0030030 k( 317) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0030030 k( 318) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0030030 k( 319) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0030030 k( 320) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030030 k( 321) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0030030 k( 322) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0030030 k( 323) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0030030 k( 324) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0030030 k( 325) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0030030 k( 326) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0030030 k( 327) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0030030 k( 328) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0030030 k( 329) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0030030 k( 330) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0030030 k( 331) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0030030 k( 332) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0030030 k( 333) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 Dense grid: 30095 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 23773 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 172, 40) NL pseudopotentials 0.13 Mb ( 86, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 833) G-vector shells 0.00 Mb ( 410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 172, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 102, 2, 40) The potential is recalculated from file : ./Tl2S.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.0 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 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 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.7 secs Computing kpt #: 17 total cpu time spent up to now is 5.9 secs Computing kpt #: 18 total cpu time spent up to now is 6.1 secs Computing kpt #: 19 total cpu time spent up to now is 6.3 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.0 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.0 secs Computing kpt #: 27 total cpu time spent up to now is 8.2 secs Computing kpt #: 28 total cpu time spent up to now is 8.4 secs Computing kpt #: 29 total cpu time spent up to now is 8.7 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.1 secs Computing kpt #: 32 total cpu time spent up to now is 9.4 secs Computing kpt #: 33 total cpu time spent up to now is 9.6 secs Computing kpt #: 34 total cpu time spent up to now is 9.8 secs Computing kpt #: 35 total cpu time spent up to now is 10.1 secs Computing kpt #: 36 total cpu time spent up to now is 10.3 secs Computing kpt #: 37 total cpu time spent up to now is 10.6 secs Computing kpt #: 38 total cpu time spent up to now is 10.8 secs Computing kpt #: 39 total cpu time spent up to now is 11.1 secs Computing kpt #: 40 total cpu time spent up to now is 11.3 secs Computing kpt #: 41 total cpu time spent up to now is 11.6 secs Computing kpt #: 42 total cpu time spent up to now is 11.9 secs Computing kpt #: 43 total cpu time spent up to now is 12.1 secs Computing kpt #: 44 total cpu time spent up to now is 12.4 secs Computing kpt #: 45 total cpu time spent up to now is 12.6 secs Computing kpt #: 46 total cpu time spent up to now is 12.8 secs Computing kpt #: 47 total cpu time spent up to now is 13.1 secs Computing kpt #: 48 total cpu time spent up to now is 13.3 secs Computing kpt #: 49 total cpu time spent up to now is 13.6 secs Computing kpt #: 50 total cpu time spent up to now is 13.8 secs Computing kpt #: 51 total cpu time spent up to now is 14.1 secs Computing kpt #: 52 total cpu time spent up to now is 14.3 secs Computing kpt #: 53 total cpu time spent up to now is 14.5 secs Computing kpt #: 54 total cpu time spent up to now is 14.8 secs Computing kpt #: 55 total cpu time spent up to now is 15.0 secs Computing kpt #: 56 total cpu time spent up to now is 15.2 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.7 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.1 secs Computing kpt #: 61 total cpu time spent up to now is 16.3 secs Computing kpt #: 62 total cpu time spent up to now is 16.6 secs Computing kpt #: 63 total cpu time spent up to now is 16.8 secs Computing kpt #: 64 total cpu time spent up to now is 17.0 secs Computing kpt #: 65 total cpu time spent up to now is 17.3 secs Computing kpt #: 66 total cpu time spent up to now is 17.5 secs Computing kpt #: 67 total cpu time spent up to now is 17.7 secs Computing kpt #: 68 total cpu time spent up to now is 18.0 secs Computing kpt #: 69 total cpu time spent up to now is 18.3 secs Computing kpt #: 70 total cpu time spent up to now is 18.6 secs Computing kpt #: 71 total cpu time spent up to now is 18.8 secs Computing kpt #: 72 total cpu time spent up to now is 19.1 secs Computing kpt #: 73 total cpu time spent up to now is 19.4 secs Computing kpt #: 74 total cpu time spent up to now is 19.7 secs Computing kpt #: 75 total cpu time spent up to now is 20.0 secs Computing kpt #: 76 total cpu time spent up to now is 20.2 secs Computing kpt #: 77 total cpu time spent up to now is 20.5 secs Computing kpt #: 78 total cpu time spent up to now is 20.8 secs Computing kpt #: 79 total cpu time spent up to now is 21.1 secs Computing kpt #: 80 total cpu time spent up to now is 21.4 secs Computing kpt #: 81 total cpu time spent up to now is 21.6 secs Computing kpt #: 82 total cpu time spent up to now is 21.9 secs Computing kpt #: 83 total cpu time spent up to now is 22.1 secs Computing kpt #: 84 total cpu time spent up to now is 22.4 secs Computing kpt #: 85 total cpu time spent up to now is 22.6 secs Computing kpt #: 86 total cpu time spent up to now is 22.9 secs Computing kpt #: 87 total cpu time spent up to now is 23.1 secs Computing kpt #: 88 total cpu time spent up to now is 23.4 secs Computing kpt #: 89 total cpu time spent up to now is 23.6 secs Computing kpt #: 90 total cpu time spent up to now is 23.8 secs Computing kpt #: 91 total cpu time spent up to now is 24.1 secs Computing kpt #: 92 total cpu time spent up to now is 24.3 secs Computing kpt #: 93 total cpu time spent up to now is 24.6 secs Computing kpt #: 94 total cpu time spent up to now is 24.8 secs Computing kpt #: 95 total cpu time spent up to now is 25.1 secs Computing kpt #: 96 total cpu time spent up to now is 25.3 secs Computing kpt #: 97 total cpu time spent up to now is 25.5 secs Computing kpt #: 98 total cpu time spent up to now is 25.8 secs Computing kpt #: 99 total cpu time spent up to now is 26.0 secs Computing kpt #: 100 total cpu time spent up to now is 26.2 secs Computing kpt #: 101 total cpu time spent up to now is 26.5 secs Computing kpt #: 102 total cpu time spent up to now is 26.7 secs Computing kpt #: 103 total cpu time spent up to now is 26.9 secs Computing kpt #: 104 total cpu time spent up to now is 27.2 secs Computing kpt #: 105 total cpu time spent up to now is 27.4 secs Computing kpt #: 106 total cpu time spent up to now is 27.6 secs Computing kpt #: 107 total cpu time spent up to now is 27.8 secs Computing kpt #: 108 total cpu time spent up to now is 28.0 secs Computing kpt #: 109 total cpu time spent up to now is 28.3 secs Computing kpt #: 110 total cpu time spent up to now is 28.5 secs Computing kpt #: 111 total cpu time spent up to now is 28.7 secs Computing kpt #: 112 total cpu time spent up to now is 28.9 secs Computing kpt #: 113 total cpu time spent up to now is 29.1 secs Computing kpt #: 114 total cpu time spent up to now is 29.3 secs Computing kpt #: 115 total cpu time spent up to now is 29.6 secs Computing kpt #: 116 total cpu time spent up to now is 29.8 secs Computing kpt #: 117 total cpu time spent up to now is 30.0 secs Computing kpt #: 118 total cpu time spent up to now is 30.2 secs Computing kpt #: 119 total cpu time spent up to now is 30.4 secs Computing kpt #: 120 total cpu time spent up to now is 30.6 secs Computing kpt #: 121 total cpu time spent up to now is 30.8 secs Computing kpt #: 122 total cpu time spent up to now is 31.0 secs Computing kpt #: 123 total cpu time spent up to now is 31.2 secs Computing kpt #: 124 total cpu time spent up to now is 31.4 secs Computing kpt #: 125 total cpu time spent up to now is 31.6 secs Computing kpt #: 126 total cpu time spent up to now is 31.8 secs Computing kpt #: 127 total cpu time spent up to now is 32.0 secs Computing kpt #: 128 total cpu time spent up to now is 32.2 secs Computing kpt #: 129 total cpu time spent up to now is 32.4 secs Computing kpt #: 130 total cpu time spent up to now is 32.6 secs Computing kpt #: 131 total cpu time spent up to now is 32.8 secs Computing kpt #: 132 total cpu time spent up to now is 33.0 secs Computing kpt #: 133 total cpu time spent up to now is 33.2 secs Computing kpt #: 134 total cpu time spent up to now is 33.4 secs Computing kpt #: 135 total cpu time spent up to now is 33.7 secs Computing kpt #: 136 total cpu time spent up to now is 33.9 secs Computing kpt #: 137 total cpu time spent up to now is 34.2 secs Computing kpt #: 138 total cpu time spent up to now is 34.4 secs Computing kpt #: 139 total cpu time spent up to now is 34.6 secs Computing kpt #: 140 total cpu time spent up to now is 34.8 secs Computing kpt #: 141 total cpu time spent up to now is 35.1 secs Computing kpt #: 142 total cpu time spent up to now is 35.3 secs Computing kpt #: 143 total cpu time spent up to now is 35.5 secs Computing kpt #: 144 total cpu time spent up to now is 35.8 secs Computing kpt #: 145 total cpu time spent up to now is 36.0 secs Computing kpt #: 146 total cpu time spent up to now is 36.2 secs Computing kpt #: 147 total cpu time spent up to now is 36.5 secs Computing kpt #: 148 total cpu time spent up to now is 36.7 secs Computing kpt #: 149 total cpu time spent up to now is 37.0 secs Computing kpt #: 150 total cpu time spent up to now is 37.3 secs Computing kpt #: 151 total cpu time spent up to now is 37.6 secs Computing kpt #: 152 total cpu time spent up to now is 37.8 secs Computing kpt #: 153 total cpu time spent up to now is 38.1 secs Computing kpt #: 154 total cpu time spent up to now is 38.4 secs Computing kpt #: 155 total cpu time spent up to now is 38.7 secs Computing kpt #: 156 total cpu time spent up to now is 39.0 secs Computing kpt #: 157 total cpu time spent up to now is 39.2 secs Computing kpt #: 158 total cpu time spent up to now is 39.5 secs Computing kpt #: 159 total cpu time spent up to now is 39.7 secs Computing kpt #: 160 total cpu time spent up to now is 40.0 secs Computing kpt #: 161 total cpu time spent up to now is 40.2 secs Computing kpt #: 162 total cpu time spent up to now is 40.4 secs Computing kpt #: 163 total cpu time spent up to now is 40.7 secs Computing kpt #: 164 total cpu time spent up to now is 40.9 secs Computing kpt #: 165 total cpu time spent up to now is 41.2 secs Computing kpt #: 166 total cpu time spent up to now is 41.4 secs Computing kpt #: 167 total cpu time spent up to now is 41.6 secs Computing kpt #: 168 total cpu time spent up to now is 41.9 secs Computing kpt #: 169 total cpu time spent up to now is 42.1 secs Computing kpt #: 170 total cpu time spent up to now is 42.4 secs Computing kpt #: 171 total cpu time spent up to now is 42.6 secs Computing kpt #: 172 total cpu time spent up to now is 42.8 secs Computing kpt #: 173 total cpu time spent up to now is 43.1 secs Computing kpt #: 174 total cpu time spent up to now is 43.3 secs Computing kpt #: 175 total cpu time spent up to now is 43.6 secs Computing kpt #: 176 total cpu time spent up to now is 43.8 secs Computing kpt #: 177 total cpu time spent up to now is 44.1 secs Computing kpt #: 178 total cpu time spent up to now is 44.3 secs Computing kpt #: 179 total cpu time spent up to now is 44.6 secs Computing kpt #: 180 total cpu time spent up to now is 44.9 secs Computing kpt #: 181 total cpu time spent up to now is 45.2 secs Computing kpt #: 182 total cpu time spent up to now is 45.4 secs Computing kpt #: 183 total cpu time spent up to now is 45.7 secs Computing kpt #: 184 total cpu time spent up to now is 46.0 secs Computing kpt #: 185 total cpu time spent up to now is 46.2 secs Computing kpt #: 186 total cpu time spent up to now is 46.5 secs Computing kpt #: 187 total cpu time spent up to now is 46.7 secs Computing kpt #: 188 total cpu time spent up to now is 46.9 secs Computing kpt #: 189 total cpu time spent up to now is 47.2 secs Computing kpt #: 190 total cpu time spent up to now is 47.5 secs Computing kpt #: 191 total cpu time spent up to now is 47.8 secs Computing kpt #: 192 total cpu time spent up to now is 48.1 secs Computing kpt #: 193 total cpu time spent up to now is 48.4 secs Computing kpt #: 194 total cpu time spent up to now is 48.6 secs Computing kpt #: 195 total cpu time spent up to now is 48.9 secs Computing kpt #: 196 total cpu time spent up to now is 49.1 secs Computing kpt #: 197 total cpu time spent up to now is 49.3 secs Computing kpt #: 198 total cpu time spent up to now is 49.5 secs Computing kpt #: 199 total cpu time spent up to now is 49.7 secs Computing kpt #: 200 total cpu time spent up to now is 49.9 secs Computing kpt #: 201 total cpu time spent up to now is 50.1 secs Computing kpt #: 202 total cpu time spent up to now is 50.3 secs Computing kpt #: 203 total cpu time spent up to now is 50.5 secs Computing kpt #: 204 total cpu time spent up to now is 50.7 secs Computing kpt #: 205 total cpu time spent up to now is 50.9 secs Computing kpt #: 206 total cpu time spent up to now is 51.1 secs Computing kpt #: 207 total cpu time spent up to now is 51.3 secs Computing kpt #: 208 total cpu time spent up to now is 51.5 secs Computing kpt #: 209 total cpu time spent up to now is 51.7 secs Computing kpt #: 210 total cpu time spent up to now is 51.9 secs Computing kpt #: 211 total cpu time spent up to now is 52.1 secs Computing kpt #: 212 total cpu time spent up to now is 52.3 secs Computing kpt #: 213 total cpu time spent up to now is 52.6 secs Computing kpt #: 214 total cpu time spent up to now is 52.8 secs Computing kpt #: 215 total cpu time spent up to now is 53.0 secs Computing kpt #: 216 total cpu time spent up to now is 53.3 secs Computing kpt #: 217 total cpu time spent up to now is 53.5 secs Computing kpt #: 218 total cpu time spent up to now is 53.7 secs Computing kpt #: 219 total cpu time spent up to now is 53.9 secs Computing kpt #: 220 total cpu time spent up to now is 54.2 secs Computing kpt #: 221 total cpu time spent up to now is 54.4 secs Computing kpt #: 222 total cpu time spent up to now is 54.6 secs Computing kpt #: 223 total cpu time spent up to now is 54.8 secs Computing kpt #: 224 total cpu time spent up to now is 55.1 secs Computing kpt #: 225 total cpu time spent up to now is 55.3 secs Computing kpt #: 226 total cpu time spent up to now is 55.5 secs Computing kpt #: 227 total cpu time spent up to now is 55.7 secs Computing kpt #: 228 total cpu time spent up to now is 55.9 secs Computing kpt #: 229 total cpu time spent up to now is 56.1 secs Computing kpt #: 230 total cpu time spent up to now is 56.4 secs Computing kpt #: 231 total cpu time spent up to now is 56.6 secs Computing kpt #: 232 total cpu time spent up to now is 56.8 secs Computing kpt #: 233 total cpu time spent up to now is 57.0 secs Computing kpt #: 234 total cpu time spent up to now is 57.2 secs Computing kpt #: 235 total cpu time spent up to now is 57.5 secs Computing kpt #: 236 total cpu time spent up to now is 57.7 secs Computing kpt #: 237 total cpu time spent up to now is 57.9 secs Computing kpt #: 238 total cpu time spent up to now is 58.1 secs Computing kpt #: 239 total cpu time spent up to now is 58.4 secs Computing kpt #: 240 total cpu time spent up to now is 58.6 secs Computing kpt #: 241 total cpu time spent up to now is 58.8 secs Computing kpt #: 242 total cpu time spent up to now is 59.1 secs Computing kpt #: 243 total cpu time spent up to now is 59.3 secs Computing kpt #: 244 total cpu time spent up to now is 59.5 secs Computing kpt #: 245 total cpu time spent up to now is 59.8 secs Computing kpt #: 246 total cpu time spent up to now is 60.0 secs Computing kpt #: 247 total cpu time spent up to now is 60.3 secs Computing kpt #: 248 total cpu time spent up to now is 60.5 secs Computing kpt #: 249 total cpu time spent up to now is 60.7 secs Computing kpt #: 250 total cpu time spent up to now is 61.0 secs Computing kpt #: 251 total cpu time spent up to now is 61.2 secs Computing kpt #: 252 total cpu time spent up to now is 61.4 secs Computing kpt #: 253 total cpu time spent up to now is 61.7 secs Computing kpt #: 254 total cpu time spent up to now is 61.9 secs Computing kpt #: 255 total cpu time spent up to now is 62.1 secs Computing kpt #: 256 total cpu time spent up to now is 62.4 secs Computing kpt #: 257 total cpu time spent up to now is 62.6 secs Computing kpt #: 258 total cpu time spent up to now is 62.8 secs Computing kpt #: 259 total cpu time spent up to now is 63.1 secs Computing kpt #: 260 total cpu time spent up to now is 63.3 secs Computing kpt #: 261 total cpu time spent up to now is 63.6 secs Computing kpt #: 262 total cpu time spent up to now is 63.8 secs Computing kpt #: 263 total cpu time spent up to now is 64.1 secs Computing kpt #: 264 total cpu time spent up to now is 64.5 secs Computing kpt #: 265 total cpu time spent up to now is 64.7 secs Computing kpt #: 266 total cpu time spent up to now is 65.0 secs Computing kpt #: 267 total cpu time spent up to now is 65.2 secs Computing kpt #: 268 total cpu time spent up to now is 65.5 secs Computing kpt #: 269 total cpu time spent up to now is 65.7 secs Computing kpt #: 270 total cpu time spent up to now is 66.0 secs Computing kpt #: 271 total cpu time spent up to now is 66.2 secs Computing kpt #: 272 total cpu time spent up to now is 66.5 secs Computing kpt #: 273 total cpu time spent up to now is 66.7 secs Computing kpt #: 274 total cpu time spent up to now is 67.0 secs Computing kpt #: 275 total cpu time spent up to now is 67.2 secs Computing kpt #: 276 total cpu time spent up to now is 67.5 secs Computing kpt #: 277 total cpu time spent up to now is 67.8 secs Computing kpt #: 278 total cpu time spent up to now is 68.1 secs Computing kpt #: 279 total cpu time spent up to now is 68.4 secs Computing kpt #: 280 total cpu time spent up to now is 68.6 secs Computing kpt #: 281 total cpu time spent up to now is 68.8 secs Computing kpt #: 282 total cpu time spent up to now is 69.0 secs Computing kpt #: 283 total cpu time spent up to now is 69.2 secs Computing kpt #: 284 total cpu time spent up to now is 69.4 secs Computing kpt #: 285 total cpu time spent up to now is 69.6 secs Computing kpt #: 286 total cpu time spent up to now is 69.9 secs Computing kpt #: 287 total cpu time spent up to now is 70.1 secs Computing kpt #: 288 total cpu time spent up to now is 70.3 secs Computing kpt #: 289 total cpu time spent up to now is 70.6 secs Computing kpt #: 290 total cpu time spent up to now is 70.8 secs Computing kpt #: 291 total cpu time spent up to now is 71.1 secs Computing kpt #: 292 total cpu time spent up to now is 71.4 secs Computing kpt #: 293 total cpu time spent up to now is 71.7 secs Computing kpt #: 294 total cpu time spent up to now is 71.9 secs Computing kpt #: 295 total cpu time spent up to now is 72.2 secs Computing kpt #: 296 total cpu time spent up to now is 72.4 secs Computing kpt #: 297 total cpu time spent up to now is 72.7 secs Computing kpt #: 298 total cpu time spent up to now is 72.9 secs Computing kpt #: 299 total cpu time spent up to now is 73.1 secs Computing kpt #: 300 total cpu time spent up to now is 73.4 secs Computing kpt #: 301 total cpu time spent up to now is 73.6 secs Computing kpt #: 302 total cpu time spent up to now is 73.9 secs Computing kpt #: 303 total cpu time spent up to now is 74.1 secs Computing kpt #: 304 total cpu time spent up to now is 74.4 secs Computing kpt #: 305 total cpu time spent up to now is 74.6 secs Computing kpt #: 306 total cpu time spent up to now is 74.9 secs Computing kpt #: 307 total cpu time spent up to now is 75.2 secs Computing kpt #: 308 total cpu time spent up to now is 75.5 secs Computing kpt #: 309 total cpu time spent up to now is 75.8 secs Computing kpt #: 310 total cpu time spent up to now is 76.1 secs Computing kpt #: 311 total cpu time spent up to now is 76.3 secs Computing kpt #: 312 total cpu time spent up to now is 76.6 secs Computing kpt #: 313 total cpu time spent up to now is 76.9 secs Computing kpt #: 314 total cpu time spent up to now is 77.2 secs Computing kpt #: 315 total cpu time spent up to now is 77.5 secs Computing kpt #: 316 total cpu time spent up to now is 77.8 secs Computing kpt #: 317 total cpu time spent up to now is 78.1 secs Computing kpt #: 318 total cpu time spent up to now is 78.4 secs Computing kpt #: 319 total cpu time spent up to now is 78.6 secs Computing kpt #: 320 total cpu time spent up to now is 78.9 secs Computing kpt #: 321 total cpu time spent up to now is 79.1 secs Computing kpt #: 322 total cpu time spent up to now is 79.3 secs Computing kpt #: 323 total cpu time spent up to now is 79.6 secs Computing kpt #: 324 total cpu time spent up to now is 79.8 secs Computing kpt #: 325 total cpu time spent up to now is 80.0 secs Computing kpt #: 326 total cpu time spent up to now is 80.2 secs Computing kpt #: 327 total cpu time spent up to now is 80.5 secs Computing kpt #: 328 total cpu time spent up to now is 80.7 secs Computing kpt #: 329 total cpu time spent up to now is 80.9 secs Computing kpt #: 330 total cpu time spent up to now is 81.1 secs Computing kpt #: 331 total cpu time spent up to now is 81.3 secs Computing kpt #: 332 total cpu time spent up to now is 81.6 secs Computing kpt #: 333 total cpu time spent up to now is 81.8 secs ethr = 3.13E-08, avg # of iterations = 17.4 total cpu time spent up to now is 81.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2971 PWs) bands (ev): -5.1485 -5.1485 -4.3677 -4.3677 -4.3651 -4.3651 -4.3595 -4.3595 -4.3102 -4.3102 -2.2643 -2.2643 -2.2309 -2.2309 -2.2179 -2.2179 -2.2019 -2.2019 -2.1477 -2.1477 -2.0848 -2.0848 1.6969 1.6969 1.8470 1.8470 6.3318 6.3318 6.4183 6.4183 8.7901 8.7901 8.8049 8.8049 11.5610 11.5610 12.6077 12.6077 13.8304 13.8304 k = 0.0111 0.0064-0.0000 ( 2971 PWs) bands (ev): -5.1482 -5.1482 -4.3676 -4.3676 -4.3651 -4.3651 -4.3594 -4.3594 -4.3100 -4.3100 -2.2643 -2.2643 -2.2308 -2.2308 -2.2183 -2.2183 -2.2013 -2.2013 -2.1477 -2.1477 -2.0847 -2.0847 1.6976 1.6976 1.8482 1.8482 6.3279 6.3279 6.4141 6.4141 8.7770 8.7770 8.8218 8.8218 11.5617 11.5617 12.6061 12.6061 13.8232 13.8232 k = 0.0222 0.0128-0.0000 ( 2977 PWs) bands (ev): -5.1474 -5.1474 -4.3674 -4.3674 -4.3651 -4.3651 -4.3590 -4.3590 -4.3093 -4.3093 -2.2644 -2.2644 -2.2306 -2.2306 -2.2195 -2.2195 -2.1997 -2.1997 -2.1476 -2.1476 -2.0844 -2.0844 1.6997 1.6997 1.8517 1.8517 6.3153 6.3153 6.4027 6.4027 8.7573 8.7573 8.8524 8.8524 11.5637 11.5637 12.6016 12.6016 13.8020 13.8020 k = 0.0333 0.0192-0.0000 ( 2981 PWs) bands (ev): -5.1460 -5.1460 -4.3670 -4.3670 -4.3650 -4.3650 -4.3583 -4.3583 -4.3082 -4.3082 -2.2645 -2.2645 -2.2302 -2.2302 -2.2210 -2.2210 -2.1975 -2.1975 -2.1474 -2.1474 -2.0840 -2.0840 1.7031 1.7031 1.8575 1.8575 6.2917 6.2917 6.3873 6.3873 8.7328 8.7328 8.8943 8.8943 11.5670 11.5670 12.5943 12.5943 13.7667 13.7667 k = 0.0444 0.0257-0.0000 ( 2985 PWs) bands (ev): -5.1441 -5.1441 -4.3666 -4.3666 -4.3649 -4.3649 -4.3574 -4.3574 -4.3066 -4.3066 -2.2647 -2.2647 -2.2296 -2.2296 -2.2227 -2.2227 -2.1948 -2.1948 -2.1472 -2.1472 -2.0834 -2.0834 1.7078 1.7078 1.8657 1.8657 6.2554 6.2554 6.3710 6.3710 8.7020 8.7020 8.9477 8.9477 11.5715 11.5715 12.5849 12.5849 13.7178 13.7178 k = 0.0556 0.0321-0.0000 ( 2983 PWs) bands (ev): -5.1417 -5.1417 -4.3663 -4.3663 -4.3646 -4.3646 -4.3561 -4.3561 -4.3045 -4.3045 -2.2649 -2.2649 -2.2289 -2.2289 -2.2244 -2.2244 -2.1919 -2.1919 -2.1468 -2.1468 -2.0826 -2.0826 1.7137 1.7137 1.8762 1.8762 6.2070 6.2070 6.3547 6.3547 8.6643 8.6643 9.0118 9.0118 11.5771 11.5771 12.5738 12.5738 13.6558 13.6558 k = 0.0667 0.0385-0.0000 ( 2971 PWs) bands (ev): -5.1388 -5.1388 -4.3660 -4.3660 -4.3642 -4.3642 -4.3545 -4.3545 -4.3018 -4.3018 -2.2652 -2.2652 -2.2281 -2.2281 -2.2258 -2.2258 -2.1889 -2.1889 -2.1463 -2.1463 -2.0815 -2.0815 1.7207 1.7207 1.8890 1.8890 6.1488 6.1488 6.3381 6.3381 8.6194 8.6194 9.0854 9.0854 11.5836 11.5836 12.5616 12.5616 13.5814 13.5814 k = 0.0778 0.0449-0.0000 ( 2964 PWs) bands (ev): -5.1355 -5.1355 -4.3659 -4.3659 -4.3636 -4.3636 -4.3527 -4.3527 -4.2983 -4.2983 -2.2655 -2.2655 -2.2280 -2.2280 -2.2262 -2.2262 -2.1858 -2.1858 -2.1456 -2.1456 -2.0803 -2.0803 1.7287 1.7287 1.9041 1.9041 6.0830 6.0830 6.3207 6.3207 8.5676 8.5676 9.1668 9.1668 11.5909 11.5909 12.5489 12.5489 13.4957 13.4957 k = 0.0889 0.0513-0.0000 ( 2966 PWs) bands (ev): -5.1319 -5.1319 -4.3658 -4.3658 -4.3630 -4.3630 -4.3508 -4.3508 -4.2941 -4.2941 -2.2658 -2.2658 -2.2290 -2.2290 -2.2252 -2.2252 -2.1827 -2.1827 -2.1448 -2.1448 -2.0788 -2.0788 1.7375 1.7375 1.9214 1.9214 6.0118 6.0118 6.3019 6.3019 8.5091 8.5091 9.2546 9.2546 11.5987 11.5987 12.5359 12.5359 13.4000 13.4000 k = 0.1000 0.0577-0.0000 ( 2958 PWs) bands (ev): -5.1279 -5.1279 -4.3659 -4.3659 -4.3623 -4.3623 -4.3487 -4.3487 -4.2891 -4.2891 -2.2662 -2.2662 -2.2301 -2.2301 -2.2239 -2.2239 -2.1798 -2.1798 -2.1436 -2.1436 -2.0771 -2.0771 1.7468 1.7468 1.9411 1.9411 5.9369 5.9369 6.2816 6.2816 8.4442 8.4442 9.3472 9.3472 11.6067 11.6067 12.5225 12.5225 13.2962 13.2962 k = 0.1111 0.0642-0.0000 ( 2958 PWs) bands (ev): -5.1236 -5.1236 -4.3660 -4.3660 -4.3615 -4.3615 -4.3467 -4.3467 -4.2832 -4.2832 -2.2666 -2.2666 -2.2311 -2.2311 -2.2223 -2.2223 -2.1770 -2.1770 -2.1422 -2.1422 -2.0752 -2.0752 1.7566 1.7566 1.9631 1.9631 5.8596 5.8596 6.2599 6.2599 8.3733 8.3733 9.4433 9.4433 11.6144 11.6144 12.5082 12.5082 13.1870 13.1870 k = 0.1222 0.0706-0.0000 ( 2958 PWs) bands (ev): -5.1191 -5.1191 -4.3661 -4.3661 -4.3607 -4.3607 -4.3446 -4.3446 -4.2762 -4.2762 -2.2669 -2.2669 -2.2319 -2.2319 -2.2206 -2.2206 -2.1745 -2.1745 -2.1404 -2.1404 -2.0729 -2.0729 1.7665 1.7665 1.9873 1.9873 5.7814 5.7814 6.2368 6.2368 8.2968 8.2968 9.5415 9.5415 11.6210 11.6210 12.4916 12.4916 13.0762 13.0762 k = 0.1333 0.0770-0.0000 ( 2954 PWs) bands (ev): -5.1145 -5.1145 -4.3662 -4.3662 -4.3598 -4.3598 -4.3426 -4.3426 -4.2683 -4.2683 -2.2673 -2.2673 -2.2325 -2.2325 -2.2187 -2.2187 -2.1723 -2.1723 -2.1382 -2.1382 -2.0704 -2.0704 1.7762 1.7762 2.0138 2.0138 5.7032 5.7032 6.2122 6.2122 8.2153 8.2153 9.6407 9.6407 11.6254 11.6254 12.4698 12.4698 12.9694 12.9694 k = 0.1444 0.0834-0.0000 ( 2958 PWs) bands (ev): -5.1097 -5.1097 -4.3664 -4.3664 -4.3589 -4.3589 -4.3407 -4.3407 -4.2593 -4.2593 -2.2677 -2.2677 -2.2330 -2.2330 -2.2167 -2.2167 -2.1704 -2.1704 -2.1356 -2.1356 -2.0675 -2.0675 1.7854 1.7854 2.0426 2.0426 5.6261 5.6261 6.1865 6.1865 8.1291 8.1291 9.7396 9.7396 11.6256 11.6256 12.4384 12.4384 12.8744 12.8744 k = 0.1556 0.0898-0.0000 ( 2956 PWs) bands (ev): -5.1049 -5.1049 -4.3665 -4.3665 -4.3580 -4.3580 -4.3389 -4.3389 -4.2492 -4.2492 -2.2681 -2.2681 -2.2333 -2.2333 -2.2146 -2.2146 -2.1688 -2.1688 -2.1325 -2.1325 -2.0643 -2.0643 1.7938 1.7938 2.0736 2.0736 5.5509 5.5509 6.1596 6.1596 8.0388 8.0388 9.8370 9.8370 11.6186 11.6186 12.3931 12.3931 12.8003 12.8003 k = 0.1667 0.0962-0.0000 ( 2964 PWs) bands (ev): -5.1002 -5.1002 -4.3667 -4.3667 -4.3570 -4.3570 -4.3373 -4.3373 -4.2382 -4.2382 -2.2684 -2.2684 -2.2335 -2.2335 -2.2125 -2.2125 -2.1675 -2.1675 -2.1290 -2.1290 -2.0607 -2.0607 1.8011 1.8011 2.1069 2.1069 5.4786 5.4786 6.1318 6.1318 7.9449 7.9449 9.9319 9.9319 11.5995 11.5995 12.3353 12.3353 12.7521 12.7521 k = 0.1778 0.1026-0.0000 ( 2960 PWs) bands (ev): -5.0954 -5.0954 -4.3669 -4.3669 -4.3560 -4.3560 -4.3357 -4.3357 -4.2261 -4.2261 -2.2687 -2.2687 -2.2335 -2.2335 -2.2102 -2.2102 -2.1663 -2.1663 -2.1253 -2.1253 -2.0567 -2.0567 1.8068 1.8068 2.1426 2.1426 5.4097 5.4097 6.1032 6.1032 7.8478 7.8478 10.0230 10.0230 11.5620 11.5620 12.2754 12.2754 12.7270 12.7270 k = 0.1889 0.1091-0.0000 ( 2956 PWs) bands (ev): -5.0908 -5.0908 -4.3671 -4.3671 -4.3549 -4.3549 -4.3342 -4.3342 -4.2130 -4.2130 -2.2691 -2.2691 -2.2334 -2.2334 -2.2079 -2.2079 -2.1653 -2.1653 -2.1212 -2.1212 -2.0522 -2.0522 1.8106 1.8106 2.1805 2.1805 5.3450 5.3450 6.0739 6.0739 7.7480 7.7480 10.1091 10.1091 11.5004 11.5004 12.2266 12.2266 12.7185 12.7185 k = 0.2000 0.1155-0.0000 ( 2960 PWs) bands (ev): -5.0864 -5.0864 -4.3673 -4.3673 -4.3538 -4.3538 -4.3328 -4.3328 -4.1990 -4.1990 -2.2694 -2.2694 -2.2331 -2.2331 -2.2056 -2.2056 -2.1644 -2.1644 -2.1169 -2.1169 -2.0473 -2.0473 1.8120 1.8120 2.2206 2.2206 5.2852 5.2852 6.0441 6.0441 7.6460 7.6460 10.1886 10.1886 11.4135 11.4135 12.1974 12.1974 12.7213 12.7213 k = 0.2111 0.1219-0.0000 ( 2958 PWs) bands (ev): -5.0822 -5.0822 -4.3675 -4.3675 -4.3527 -4.3527 -4.3315 -4.3315 -4.1840 -4.1840 -2.2697 -2.2697 -2.2327 -2.2327 -2.2033 -2.2033 -2.1634 -2.1634 -2.1125 -2.1125 -2.0419 -2.0419 1.8109 1.8109 2.2631 2.2631 5.2307 5.2307 6.0139 6.0139 7.5423 7.5423 10.2597 10.2597 11.3059 11.3059 12.1880 12.1880 12.7316 12.7316 k = 0.2222 0.1283-0.0000 ( 2954 PWs) bands (ev): -5.0782 -5.0782 -4.3677 -4.3677 -4.3516 -4.3516 -4.3303 -4.3303 -4.1683 -4.1683 -2.2700 -2.2700 -2.2322 -2.2322 -2.2011 -2.2011 -2.1623 -2.1623 -2.1080 -2.1080 -2.0360 -2.0360 1.8068 1.8068 2.3078 2.3078 5.1820 5.1820 5.9834 5.9834 7.4372 7.4372 10.3193 10.3193 11.1862 11.1862 12.1945 12.1945 12.7474 12.7474 k = 0.2333 0.1347-0.0000 ( 2958 PWs) bands (ev): -5.0744 -5.0744 -4.3679 -4.3679 -4.3505 -4.3505 -4.3291 -4.3291 -4.1519 -4.1519 -2.2704 -2.2704 -2.2315 -2.2315 -2.1991 -2.1991 -2.1610 -2.1610 -2.1034 -2.1034 -2.0296 -2.0296 1.7995 1.7995 2.3547 2.3547 5.1395 5.1395 5.9529 5.9529 7.3312 7.3312 10.3620 10.3620 11.0653 11.0653 12.2117 12.2117 12.7667 12.7667 k = 0.2444 0.1411-0.0000 ( 2958 PWs) bands (ev): -5.0709 -5.0709 -4.3681 -4.3681 -4.3494 -4.3494 -4.3280 -4.3280 -4.1347 -4.1347 -2.2708 -2.2708 -2.2307 -2.2307 -2.1973 -2.1973 -2.1595 -2.1595 -2.0989 -2.0989 -2.0226 -2.0226 1.7887 1.7887 2.4038 2.4038 5.1036 5.1036 5.9225 5.9225 7.2248 7.2248 10.3778 10.3778 10.9579 10.9579 12.2352 12.2352 12.7877 12.7877 k = 0.2556 0.1475-0.0000 ( 2958 PWs) bands (ev): -5.0677 -5.0677 -4.3683 -4.3683 -4.3482 -4.3482 -4.3270 -4.3270 -4.1170 -4.1170 -2.2712 -2.2712 -2.2298 -2.2298 -2.1958 -2.1958 -2.1577 -2.1577 -2.0943 -2.0943 -2.0150 -2.0150 1.7744 1.7744 2.4551 2.4551 5.0742 5.0742 5.8922 5.8922 7.1185 7.1185 10.3517 10.3517 10.8821 10.8821 12.2613 12.2613 12.8080 12.8080 k = 0.2667 0.1540-0.0000 ( 2958 PWs) bands (ev): -5.0648 -5.0648 -4.3685 -4.3685 -4.3471 -4.3471 -4.3261 -4.3261 -4.0989 -4.0989 -2.2716 -2.2716 -2.2288 -2.2288 -2.1945 -2.1945 -2.1556 -2.1556 -2.0898 -2.0898 -2.0068 -2.0068 1.7565 1.7565 2.5085 2.5085 5.0515 5.0515 5.8623 5.8623 7.0126 7.0126 10.2757 10.2757 10.8484 10.8484 12.2872 12.2872 12.8242 12.8242 k = 0.2778 0.1604-0.0000 ( 2962 PWs) bands (ev): -5.0622 -5.0622 -4.3688 -4.3688 -4.3460 -4.3460 -4.3252 -4.3252 -4.0804 -4.0804 -2.2722 -2.2722 -2.2277 -2.2277 -2.1935 -2.1935 -2.1532 -2.1532 -2.0854 -2.0854 -1.9980 -1.9980 1.7351 1.7351 2.5640 2.5640 5.0353 5.0353 5.8328 5.8328 6.9078 6.9078 10.1603 10.1603 10.8482 10.8482 12.3104 12.3104 12.8322 12.8322 k = 0.2889 0.1668-0.0000 ( 2966 PWs) bands (ev): -5.0599 -5.0599 -4.3690 -4.3690 -4.3448 -4.3448 -4.3244 -4.3244 -4.0617 -4.0617 -2.2727 -2.2727 -2.2265 -2.2265 -2.1928 -2.1928 -2.1505 -2.1505 -2.0811 -2.0811 -1.9886 -1.9886 1.7104 1.7104 2.6215 2.6215 5.0252 5.0252 5.8038 5.8038 6.8046 6.8046 10.0226 10.0226 10.8662 10.8662 12.3290 12.3290 12.8288 12.8288 k = 0.3000 0.1732-0.0000 ( 2962 PWs) bands (ev): -5.0578 -5.0578 -4.3692 -4.3692 -4.3437 -4.3437 -4.3236 -4.3236 -4.0428 -4.0428 -2.2733 -2.2733 -2.2252 -2.2252 -2.1922 -2.1922 -2.1476 -2.1476 -2.0768 -2.0768 -1.9786 -1.9786 1.6825 1.6825 2.6810 2.6810 5.0208 5.0208 5.7755 5.7755 6.7038 6.7038 9.8737 9.8737 10.8925 10.8925 12.3412 12.3412 12.8136 12.8136 k = 0.3111 0.1796-0.0000 ( 2966 PWs) bands (ev): -5.0560 -5.0560 -4.3694 -4.3694 -4.3426 -4.3426 -4.3229 -4.3229 -4.0240 -4.0240 -2.2740 -2.2740 -2.2238 -2.2238 -2.1919 -2.1919 -2.1446 -2.1446 -2.0727 -2.0727 -1.9681 -1.9681 1.6518 1.6518 2.7422 2.7422 5.0212 5.0212 5.7480 5.7480 6.6060 6.6060 9.7198 9.7198 10.9224 10.9224 12.3450 12.3450 12.7897 12.7897 k = 0.3222 0.1860-0.0000 ( 2956 PWs) bands (ev): -5.0545 -5.0545 -4.3695 -4.3695 -4.3416 -4.3416 -4.3223 -4.3223 -4.0054 -4.0054 -2.2746 -2.2746 -2.2224 -2.2224 -2.1918 -2.1918 -2.1414 -2.1414 -2.0688 -2.0688 -1.9571 -1.9571 1.6187 1.6187 2.8052 2.8052 5.0256 5.0256 5.7213 5.7213 6.5122 6.5122 9.5641 9.5641 10.9535 10.9535 12.3389 12.3389 12.7625 12.7625 k = 0.3333 0.1925-0.0000 ( 2952 PWs) bands (ev): -5.0531 -5.0531 -4.3697 -4.3697 -4.3405 -4.3405 -4.3217 -4.3217 -3.9871 -3.9871 -2.2753 -2.2753 -2.2210 -2.2210 -2.1918 -2.1918 -2.1382 -2.1382 -2.0650 -2.0650 -1.9457 -1.9457 1.5837 1.5837 2.8698 2.8698 5.0325 5.0325 5.6955 5.6955 6.4236 6.4236 9.4087 9.4087 10.9851 10.9851 12.3213 12.3213 12.7372 12.7372 k = 0.3444 0.1989-0.0000 ( 2964 PWs) bands (ev): -5.0521 -5.0521 -4.3699 -4.3699 -4.3395 -4.3395 -4.3212 -4.3212 -3.9692 -3.9692 -2.2761 -2.2761 -2.2195 -2.2195 -2.1920 -2.1920 -2.1351 -2.1351 -2.0613 -2.0613 -1.9340 -1.9340 1.5472 1.5472 2.9358 2.9358 5.0403 5.0403 5.6708 5.6708 6.3416 6.3416 9.2548 9.2548 11.0168 11.0168 12.2921 12.2921 12.7173 12.7173 k = 0.3556 0.2053-0.0000 ( 2966 PWs) bands (ev): -5.0512 -5.0512 -4.3701 -4.3701 -4.3385 -4.3385 -4.3208 -4.3208 -3.9519 -3.9519 -2.2768 -2.2768 -2.2180 -2.2180 -2.1922 -2.1922 -2.1320 -2.1320 -2.0579 -2.0579 -1.9220 -1.9220 1.5100 1.5100 3.0030 3.0030 5.0472 5.0472 5.6473 5.6473 6.2677 6.2677 9.1036 9.1036 11.0484 11.0484 12.2523 12.2523 12.7039 12.7039 k = 0.3667 0.2117-0.0000 ( 2970 PWs) bands (ev): -5.0504 -5.0504 -4.3703 -4.3703 -4.3376 -4.3376 -4.3204 -4.3204 -3.9352 -3.9352 -2.2775 -2.2775 -2.2166 -2.2166 -2.1925 -2.1925 -2.1290 -2.1290 -2.0546 -2.0546 -1.9100 -1.9100 1.4724 1.4724 3.0713 3.0713 5.0508 5.0508 5.6252 5.6252 6.2039 6.2039 8.9557 8.9557 11.0802 11.0802 12.2044 12.2044 12.6966 12.6966 k = 0.3778 0.2181-0.0000 ( 2972 PWs) bands (ev): -5.0498 -5.0498 -4.3704 -4.3704 -4.3367 -4.3367 -4.3201 -4.3201 -3.9194 -3.9194 -2.2783 -2.2783 -2.2151 -2.2151 -2.1929 -2.1929 -2.1261 -2.1261 -2.0515 -2.0515 -1.8979 -1.8979 1.4352 1.4352 3.1403 3.1403 5.0488 5.0488 5.6046 5.6046 6.1520 6.1520 8.8121 8.8121 11.1121 11.1121 12.1509 12.1509 12.6940 12.6940 k = 0.3889 0.2245-0.0000 ( 2972 PWs) bands (ev): -5.0494 -5.0494 -4.3706 -4.3706 -4.3359 -4.3359 -4.3198 -4.3198 -3.9046 -3.9046 -2.2790 -2.2790 -2.2136 -2.2136 -2.1934 -2.1934 -2.1235 -2.1235 -2.0487 -2.0487 -1.8860 -1.8860 1.3988 1.3988 3.2095 3.2095 5.0392 5.0392 5.5860 5.5860 6.1135 6.1135 8.6736 8.6736 11.1445 11.1445 12.0939 12.0939 12.6952 12.6952 k = 0.4000 0.2309-0.0000 ( 2976 PWs) bands (ev): -5.0490 -5.0490 -4.3707 -4.3707 -4.3351 -4.3351 -4.3196 -4.3196 -3.8908 -3.8908 -2.2796 -2.2796 -2.2122 -2.2122 -2.1939 -2.1939 -2.1210 -2.1210 -2.0461 -2.0461 -1.8745 -1.8745 1.3638 1.3638 3.2787 3.2787 5.0204 5.0204 5.5693 5.5693 6.0892 6.0892 8.5410 8.5410 11.1774 11.1774 12.0353 12.0353 12.6990 12.6990 k = 0.4111 0.2374-0.0000 ( 2980 PWs) bands (ev): -5.0488 -5.0488 -4.3708 -4.3708 -4.3343 -4.3343 -4.3194 -4.3194 -3.8782 -3.8782 -2.2802 -2.2802 -2.2107 -2.2107 -2.1945 -2.1945 -2.1187 -2.1187 -2.0437 -2.0437 -1.8635 -1.8635 1.3309 1.3309 3.3471 3.3471 4.9925 4.9925 5.5547 5.5547 6.0790 6.0790 8.4153 8.4153 11.2111 11.2111 11.9761 11.9761 12.7049 12.7049 k = 0.4222 0.2438-0.0000 ( 2980 PWs) bands (ev): -5.0486 -5.0486 -4.3709 -4.3709 -4.3337 -4.3337 -4.3192 -4.3192 -3.8668 -3.8668 -2.2808 -2.2808 -2.2093 -2.2093 -2.1951 -2.1951 -2.1167 -2.1167 -2.0415 -2.0415 -1.8532 -1.8532 1.3005 1.3005 3.4139 3.4139 4.9566 4.9566 5.5421 5.5421 6.0812 6.0812 8.2977 8.2977 11.2456 11.2456 11.9174 11.9174 12.7125 12.7125 k = 0.4333 0.2502-0.0000 ( 2980 PWs) bands (ev): -5.0485 -5.0485 -4.3710 -4.3710 -4.3330 -4.3330 -4.3191 -4.3191 -3.8567 -3.8567 -2.2813 -2.2813 -2.2080 -2.2080 -2.1958 -2.1958 -2.1149 -2.1149 -2.0397 -2.0397 -1.8438 -1.8438 1.2730 1.2730 3.4782 3.4782 4.9149 4.9149 5.5313 5.5313 6.0935 6.0935 8.1896 8.1896 11.2811 11.2811 11.8597 11.8597 12.7217 12.7217 k = 0.4444 0.2566-0.0000 ( 2982 PWs) bands (ev): -5.0484 -5.0484 -4.3711 -4.3711 -4.3325 -4.3325 -4.3191 -4.3191 -3.8481 -3.8481 -2.2818 -2.2818 -2.2067 -2.2067 -2.1965 -2.1965 -2.1133 -2.1133 -2.0381 -2.0381 -1.8355 -1.8355 1.2490 1.2490 3.5385 3.5385 4.8705 4.8705 5.5223 5.5223 6.1126 6.1126 8.0926 8.0926 11.3177 11.3177 11.8037 11.8037 12.7324 12.7324 k = 0.4556 0.2630-0.0000 ( 2982 PWs) bands (ev): -5.0483 -5.0483 -4.3712 -4.3712 -4.3321 -4.3321 -4.3190 -4.3190 -3.8410 -3.8410 -2.2822 -2.2822 -2.2054 -2.2054 -2.1973 -2.1973 -2.1121 -2.1121 -2.0367 -2.0367 -1.8285 -1.8285 1.2288 1.2288 3.5930 3.5930 4.8266 4.8266 5.5148 5.5148 6.1351 6.1351 8.0087 8.0087 11.3551 11.3551 11.7498 11.7498 12.7446 12.7446 k = 0.4667 0.2694-0.0000 ( 2980 PWs) bands (ev): -5.0483 -5.0483 -4.3713 -4.3713 -4.3317 -4.3317 -4.3190 -4.3190 -3.8354 -3.8354 -2.2824 -2.2824 -2.2042 -2.2042 -2.1981 -2.1981 -2.1111 -2.1111 -2.0357 -2.0357 -1.8228 -1.8228 1.2127 1.2127 3.6397 3.6397 4.7870 4.7870 5.5090 5.5090 6.1575 6.1575 7.9400 7.9400 11.3932 11.3932 11.6986 11.6986 12.7584 12.7584 k = 0.4778 0.2758-0.0000 ( 2978 PWs) bands (ev): -5.0483 -5.0483 -4.3713 -4.3713 -4.3315 -4.3315 -4.3189 -4.3189 -3.8313 -3.8313 -2.2827 -2.2827 -2.2030 -2.2030 -2.1990 -2.1990 -2.1104 -2.1104 -2.0349 -2.0349 -1.8186 -1.8186 1.2010 1.2010 3.6758 3.6758 4.7551 4.7551 5.5048 5.5048 6.1763 6.1763 7.8888 7.8888 11.4307 11.4307 11.6516 11.6516 12.7738 12.7738 k = 0.4889 0.2823-0.0000 ( 2970 PWs) bands (ev): -5.0483 -5.0483 -4.3713 -4.3713 -4.3313 -4.3313 -4.3189 -4.3189 -3.8289 -3.8289 -2.2828 -2.2828 -2.2019 -2.2019 -2.1999 -2.1999 -2.1099 -2.1099 -2.0345 -2.0345 -1.8161 -1.8161 1.1940 1.1940 3.6989 3.6989 4.7343 4.7343 5.5023 5.5023 6.1889 6.1889 7.8572 7.8572 11.4639 11.4639 11.6127 11.6127 12.7910 12.7910 k = 0.5000 0.2887-0.0000 ( 2966 PWs) bands (ev): -5.0482 -5.0482 -4.3713 -4.3713 -4.3313 -4.3313 -4.3189 -4.3189 -3.8280 -3.8280 -2.2828 -2.2828 -2.2010 -2.2010 -2.2008 -2.2008 -2.1098 -2.1098 -2.0343 -2.0343 -1.8152 -1.8152 1.1916 1.1916 3.7068 3.7068 4.7271 4.7271 5.5015 5.5015 6.1933 6.1933 7.8464 7.8464 11.4797 11.4797 11.5949 11.5949 12.8065 12.8065 k = 0.5000 0.2887-0.0000 ( 2966 PWs) bands (ev): -5.0482 -5.0482 -4.3713 -4.3713 -4.3313 -4.3313 -4.3189 -4.3189 -3.8280 -3.8280 -2.2828 -2.2828 -2.2010 -2.2010 -2.2008 -2.2008 -2.1098 -2.1098 -2.0343 -2.0343 -1.8152 -1.8152 1.1916 1.1916 3.7068 3.7068 4.7271 4.7271 5.5015 5.5015 6.1933 6.1933 7.8464 7.8464 11.4797 11.4797 11.5949 11.5949 12.8065 12.8065 k = 0.4936 0.2998-0.0000 ( 2970 PWs) bands (ev): -5.0483 -5.0483 -4.3712 -4.3712 -4.3313 -4.3313 -4.3189 -4.3189 -3.8279 -3.8279 -2.2826 -2.2826 -2.2028 -2.2028 -2.1989 -2.1989 -2.1098 -2.1098 -2.0344 -2.0344 -1.8151 -1.8151 1.1928 1.1928 3.7007 3.7007 4.7282 4.7282 5.5056 5.5056 6.1945 6.1945 7.8481 7.8481 11.4657 11.4657 11.5908 11.5908 12.7308 12.7308 k = 0.4872 0.3109-0.0000 ( 2976 PWs) bands (ev): -5.0484 -5.0484 -4.3709 -4.3709 -4.3313 -4.3313 -4.3189 -4.3189 -3.8274 -3.8274 -2.2820 -2.2820 -2.2047 -2.2047 -2.1970 -2.1970 -2.1098 -2.1098 -2.0346 -2.0346 -1.8148 -1.8148 1.1964 1.1964 3.6826 3.6826 4.7317 4.7317 5.5179 5.5179 6.1979 6.1979 7.8531 7.8531 11.4183 11.4183 11.5868 11.5868 12.6379 12.6379 k = 0.4808 0.3220-0.0000 ( 2968 PWs) bands (ev): -5.0486 -5.0486 -4.3703 -4.3703 -4.3312 -4.3312 -4.3189 -4.3189 -3.8266 -3.8266 -2.2810 -2.2810 -2.2066 -2.2066 -2.1950 -2.1950 -2.1099 -2.1099 -2.0350 -2.0350 -1.8141 -1.8141 1.2024 1.2024 3.6532 3.6532 4.7372 4.7372 5.5378 5.5378 6.2036 6.2036 7.8613 7.8613 11.3364 11.3364 11.5901 11.5901 12.5294 12.5294 k = 0.4744 0.3331-0.0000 ( 2960 PWs) bands (ev): -5.0488 -5.0488 -4.3695 -4.3695 -4.3312 -4.3312 -4.3188 -4.3188 -3.8255 -3.8255 -2.2795 -2.2795 -2.2084 -2.2084 -2.1932 -2.1932 -2.1099 -2.1099 -2.0355 -2.0355 -1.8132 -1.8132 1.2109 1.2109 3.6134 3.6134 4.7449 4.7449 5.5645 5.5645 6.2115 6.2115 7.8729 7.8729 11.2289 11.2289 11.5974 11.5974 12.4107 12.4107 k = 0.4679 0.3442-0.0000 ( 2960 PWs) bands (ev): -5.0491 -5.0491 -4.3685 -4.3685 -4.3311 -4.3311 -4.3188 -4.3188 -3.8241 -3.8241 -2.2778 -2.2778 -2.2101 -2.2101 -2.1914 -2.1914 -2.1099 -2.1099 -2.0362 -2.0362 -1.8121 -1.8121 1.2217 1.2217 3.5644 3.5644 4.7544 4.7544 5.5971 5.5971 6.2214 6.2214 7.8876 7.8876 11.1047 11.1047 11.6009 11.6009 12.2920 12.2920 k = 0.4615 0.3553-0.0000 ( 2964 PWs) bands (ev): -5.0495 -5.0495 -4.3674 -4.3674 -4.3310 -4.3310 -4.3188 -4.3188 -3.8223 -3.8223 -2.2757 -2.2757 -2.2118 -2.2118 -2.1897 -2.1897 -2.1098 -2.1098 -2.0370 -2.0370 -1.8108 -1.8108 1.2350 1.2350 3.5074 3.5074 4.7658 4.7658 5.6347 5.6347 6.2334 6.2334 7.9056 7.9056 10.9698 10.9698 11.5881 11.5881 12.1889 12.1889 k = 0.4551 0.3664-0.0000 ( 2960 PWs) bands (ev): -5.0499 -5.0499 -4.3661 -4.3661 -4.3310 -4.3310 -4.3188 -4.3188 -3.8203 -3.8203 -2.2732 -2.2732 -2.2133 -2.2133 -2.1881 -2.1881 -2.1097 -2.1097 -2.0380 -2.0380 -1.8091 -1.8091 1.2507 1.2507 3.4436 3.4436 4.7788 4.7788 5.6763 5.6763 6.2473 6.2473 7.9266 7.9266 10.8284 10.8284 11.5426 11.5426 12.1207 12.1207 k = 0.4487 0.3775-0.0000 ( 2976 PWs) bands (ev): -5.0504 -5.0504 -4.3646 -4.3646 -4.3309 -4.3309 -4.3187 -4.3187 -3.8181 -3.8181 -2.2705 -2.2705 -2.2148 -2.2148 -2.1867 -2.1867 -2.1094 -2.1094 -2.0392 -2.0392 -1.8073 -1.8073 1.2688 1.2688 3.3742 3.3742 4.7934 4.7934 5.7211 5.7211 6.2628 6.2628 7.9507 7.9507 10.6834 10.6834 11.4545 11.4545 12.0990 12.0990 k = 0.4423 0.3886-0.0000 ( 2972 PWs) bands (ev): -5.0509 -5.0509 -4.3630 -4.3630 -4.3308 -4.3308 -4.3187 -4.3187 -3.8155 -3.8155 -2.2675 -2.2675 -2.2161 -2.2161 -2.1855 -2.1855 -2.1089 -2.1089 -2.0405 -2.0405 -1.8052 -1.8052 1.2893 1.2893 3.3001 3.3001 4.8095 4.8095 5.7683 5.7683 6.2798 6.2798 7.9777 7.9777 10.5370 10.5370 11.3315 11.3315 12.1175 12.1175 k = 0.4359 0.3997-0.0000 ( 2962 PWs) bands (ev): -5.0514 -5.0514 -4.3613 -4.3613 -4.3307 -4.3307 -4.3187 -4.3187 -3.8128 -3.8128 -2.2644 -2.2644 -2.2174 -2.2174 -2.1845 -2.1845 -2.1082 -2.1082 -2.0420 -2.0420 -1.8029 -1.8029 1.3122 1.3122 3.2225 3.2225 4.8268 4.8268 5.8172 5.8172 6.2981 6.2981 8.0076 8.0076 10.3908 10.3908 11.1877 11.1877 12.1632 12.1632 k = 0.4295 0.4108-0.0000 ( 2962 PWs) bands (ev): -5.0520 -5.0520 -4.3595 -4.3595 -4.3307 -4.3307 -4.3186 -4.3186 -3.8098 -3.8098 -2.2610 -2.2610 -2.2185 -2.2185 -2.1838 -2.1838 -2.1073 -2.1073 -2.0436 -2.0436 -1.8003 -1.8003 1.3376 1.3376 3.1420 3.1420 4.8454 4.8454 5.8673 5.8673 6.3174 6.3174 8.0402 8.0402 10.2460 10.2460 11.0333 11.0333 12.2264 12.2264 k = 0.4231 0.4219-0.0000 ( 2964 PWs) bands (ev): -5.0525 -5.0525 -4.3577 -4.3577 -4.3307 -4.3307 -4.3186 -4.3186 -3.8067 -3.8067 -2.2576 -2.2576 -2.2195 -2.2195 -2.1832 -2.1832 -2.1062 -2.1062 -2.0453 -2.0453 -1.7976 -1.7976 1.3653 1.3653 3.0596 3.0596 4.8651 4.8651 5.9180 5.9180 6.3373 6.3373 8.0754 8.0754 10.1039 10.1039 10.8742 10.8742 12.3015 12.3015 k = 0.4167 0.4330-0.0000 ( 2956 PWs) bands (ev): -5.0531 -5.0531 -4.3559 -4.3559 -4.3307 -4.3307 -4.3185 -4.3185 -3.8034 -3.8034 -2.2541 -2.2541 -2.2204 -2.2204 -2.1830 -2.1830 -2.1049 -2.1049 -2.0471 -2.0471 -1.7947 -1.7947 1.3954 1.3954 2.9758 2.9758 4.8857 4.8857 5.9689 5.9689 6.3576 6.3576 8.1132 8.1132 9.9654 9.9654 10.7139 10.7139 12.3852 12.3852 k = 0.4103 0.4441-0.0000 ( 2956 PWs) bands (ev): -5.0537 -5.0537 -4.3541 -4.3541 -4.3307 -4.3307 -4.3184 -4.3184 -3.8000 -3.8000 -2.2506 -2.2506 -2.2212 -2.2212 -2.1830 -2.1830 -2.1033 -2.1033 -2.0490 -2.0490 -1.7916 -1.7916 1.4279 1.4279 2.8912 2.8912 4.9070 4.9070 6.0197 6.0197 6.3778 6.3778 8.1532 8.1532 9.8314 9.8314 10.5547 10.5547 12.4754 12.4754 k = 0.4038 0.4552-0.0000 ( 2956 PWs) bands (ev): -5.0543 -5.0543 -4.3522 -4.3522 -4.3308 -4.3308 -4.3183 -4.3183 -3.7966 -3.7966 -2.2471 -2.2471 -2.2219 -2.2219 -2.1832 -2.1832 -2.1016 -2.1016 -2.0510 -2.0510 -1.7884 -1.7884 1.4627 1.4627 2.8065 2.8065 4.9288 4.9288 6.0699 6.0699 6.3974 6.3974 8.1954 8.1954 9.7029 9.7029 10.3982 10.3982 12.5704 12.5704 k = 0.3974 0.4663-0.0000 ( 2954 PWs) bands (ev): -5.0548 -5.0548 -4.3505 -4.3505 -4.3309 -4.3309 -4.3182 -4.3182 -3.7932 -3.7932 -2.2437 -2.2437 -2.2225 -2.2225 -2.1836 -2.1836 -2.0996 -2.0996 -2.0530 -2.0530 -1.7852 -1.7852 1.4999 1.4999 2.7222 2.7222 4.9509 4.9509 6.1192 6.1192 6.4162 6.4162 8.2396 8.2396 9.5805 9.5805 10.2460 10.2460 12.6688 12.6688 k = 0.3910 0.4774-0.0000 ( 2954 PWs) bands (ev): -5.0554 -5.0554 -4.3487 -4.3487 -4.3311 -4.3311 -4.3181 -4.3181 -3.7898 -3.7898 -2.2405 -2.2405 -2.2229 -2.2229 -2.1842 -2.1842 -2.0976 -2.0976 -2.0550 -2.0550 -1.7819 -1.7819 1.5393 1.5393 2.6387 2.6387 4.9731 4.9731 6.1672 6.1672 6.4335 6.4335 8.2854 8.2854 9.4651 9.4651 10.0992 10.0992 12.7693 12.7693 k = 0.3846 0.4885-0.0000 ( 2958 PWs) bands (ev): -5.0559 -5.0559 -4.3471 -4.3471 -4.3314 -4.3314 -4.3179 -4.3179 -3.7864 -3.7864 -2.2374 -2.2374 -2.2232 -2.2232 -2.1850 -2.1850 -2.0954 -2.0954 -2.0570 -2.0570 -1.7787 -1.7787 1.5810 1.5810 2.5564 2.5564 4.9949 4.9949 6.2134 6.2134 6.4490 6.4490 8.3327 8.3327 9.3573 9.3573 9.9596 9.9596 12.8705 12.8705 k = 0.3782 0.4996-0.0000 ( 2958 PWs) bands (ev): -5.0563 -5.0563 -4.3455 -4.3455 -4.3317 -4.3317 -4.3178 -4.3178 -3.7833 -3.7833 -2.2346 -2.2346 -2.2233 -2.2233 -2.1859 -2.1859 -2.0933 -2.0933 -2.0589 -2.0589 -1.7755 -1.7755 1.6249 1.6249 2.4758 2.4758 5.0161 5.0161 6.2572 6.2572 6.4624 6.4624 8.3811 8.3811 9.2573 9.2573 9.8286 9.8286 12.9713 12.9713 k = 0.3718 0.5107-0.0000 ( 2958 PWs) bands (ev): -5.0567 -5.0567 -4.3441 -4.3441 -4.3321 -4.3321 -4.3177 -4.3177 -3.7803 -3.7803 -2.2322 -2.2322 -2.2233 -2.2233 -2.1869 -2.1869 -2.0911 -2.0911 -2.0607 -2.0607 -1.7725 -1.7725 1.6710 1.6710 2.3973 2.3973 5.0362 5.0362 6.2979 6.2979 6.4734 6.4734 8.4301 8.4301 9.1655 9.1655 9.7084 9.7084 13.0701 13.0701 k = 0.3654 0.5218-0.0000 ( 2960 PWs) bands (ev): -5.0571 -5.0571 -4.3427 -4.3427 -4.3325 -4.3325 -4.3175 -4.3175 -3.7776 -3.7776 -2.2303 -2.2303 -2.2229 -2.2229 -2.1880 -2.1880 -2.0890 -2.0890 -2.0624 -2.0624 -1.7697 -1.7697 1.7191 1.7191 2.3211 2.3211 5.0548 5.0548 6.3346 6.3346 6.4821 6.4821 8.4791 8.4791 9.0816 9.0816 9.6013 9.6013 13.1655 13.1655 k = 0.3590 0.5329-0.0000 ( 2964 PWs) bands (ev): -5.0574 -5.0574 -4.3415 -4.3415 -4.3330 -4.3330 -4.3174 -4.3174 -3.7753 -3.7753 -2.2289 -2.2289 -2.2222 -2.2222 -2.1890 -2.1890 -2.0872 -2.0872 -2.0639 -2.0639 -1.7673 -1.7673 1.7691 1.7691 2.2478 2.2478 5.0713 5.0713 6.3660 6.3660 6.4888 6.4888 8.5276 8.5276 9.0053 9.0053 9.5101 9.5101 13.2561 13.2561 k = 0.3526 0.5440-0.0000 ( 2978 PWs) bands (ev): -5.0576 -5.0576 -4.3405 -4.3405 -4.3335 -4.3335 -4.3173 -4.3173 -3.7733 -3.7733 -2.2282 -2.2282 -2.2213 -2.2213 -2.1900 -2.1900 -2.0856 -2.0856 -2.0651 -2.0651 -1.7652 -1.7652 1.8210 1.8210 2.1776 2.1776 5.0852 5.0852 6.3909 6.3909 6.4942 6.4942 8.5743 8.5743 8.9366 8.9366 9.4373 9.4373 13.3400 13.3400 k = 0.3462 0.5551-0.0000 ( 2982 PWs) bands (ev): -5.0578 -5.0578 -4.3396 -4.3396 -4.3340 -4.3340 -4.3172 -4.3172 -3.7719 -3.7719 -2.2278 -2.2278 -2.2204 -2.2204 -2.1907 -2.1907 -2.0844 -2.0844 -2.0660 -2.0660 -1.7637 -1.7637 1.8745 1.8745 2.1109 2.1109 5.0958 5.0958 6.4081 6.4081 6.4990 6.4990 8.6174 8.6174 8.8768 8.8768 9.3851 9.3851 13.4150 13.4150 k = 0.3397 0.5662-0.0000 ( 2982 PWs) bands (ev): -5.0579 -5.0579 -4.3390 -4.3390 -4.3343 -4.3343 -4.3171 -4.3171 -3.7709 -3.7709 -2.2276 -2.2276 -2.2198 -2.2198 -2.1912 -2.1912 -2.0836 -2.0836 -2.0666 -2.0666 -1.7626 -1.7626 1.9290 1.9290 2.0484 2.0484 5.1026 5.1026 6.4172 6.4172 6.5031 6.5031 8.6519 8.6519 8.8309 8.8309 9.3544 9.3544 13.4770 13.4770 k = 0.3333 0.5774-0.0000 ( 2982 PWs) bands (ev): -5.0579 -5.0579 -4.3388 -4.3388 -4.3345 -4.3345 -4.3171 -4.3171 -3.7706 -3.7706 -2.2275 -2.2275 -2.2196 -2.2196 -2.1914 -2.1914 -2.0834 -2.0834 -2.0668 -2.0668 -1.7623 -1.7623 1.9738 1.9738 2.0010 2.0010 5.1050 5.1050 6.4198 6.4198 6.5049 6.5049 8.6663 8.6663 8.8122 8.8122 9.3445 9.3445 13.5074 13.5074 k = 0.3333 0.5774-0.0000 ( 2982 PWs) bands (ev): -5.0579 -5.0579 -4.3388 -4.3388 -4.3345 -4.3345 -4.3171 -4.3171 -3.7706 -3.7706 -2.2275 -2.2275 -2.2196 -2.2196 -2.1914 -2.1914 -2.0834 -2.0834 -2.0668 -2.0668 -1.7623 -1.7623 1.9738 1.9738 2.0010 2.0010 5.1050 5.1050 6.4198 6.4198 6.5049 6.5049 8.6663 8.6663 8.8122 8.8122 9.3445 9.3445 13.5074 13.5074 k = 0.3269 0.5662-0.0000 ( 2982 PWs) bands (ev): -5.0579 -5.0579 -4.3390 -4.3390 -4.3343 -4.3343 -4.3171 -4.3171 -3.7710 -3.7710 -2.2276 -2.2276 -2.2198 -2.2198 -2.1912 -2.1912 -2.0836 -2.0836 -2.0666 -2.0666 -1.7627 -1.7627 1.9305 1.9305 2.0469 2.0469 5.1025 5.1025 6.4179 6.4179 6.5025 6.5025 8.6547 8.6547 8.8291 8.8291 9.3536 9.3536 13.4815 13.4815 k = 0.3205 0.5551-0.0000 ( 2984 PWs) bands (ev): -5.0578 -5.0578 -4.3396 -4.3396 -4.3340 -4.3340 -4.3172 -4.3172 -3.7720 -3.7720 -2.2278 -2.2278 -2.2204 -2.2204 -2.1907 -2.1907 -2.0843 -2.0843 -2.0663 -2.0663 -1.7639 -1.7639 1.8803 1.8803 2.1051 2.1051 5.0947 5.0947 6.4125 6.4125 6.4953 6.4953 8.6340 8.6340 8.8674 8.8674 9.3789 9.3789 13.4358 13.4358 k = 0.3141 0.5440-0.0000 ( 2972 PWs) bands (ev): -5.0576 -5.0576 -4.3403 -4.3403 -4.3336 -4.3336 -4.3173 -4.3173 -3.7739 -3.7739 -2.2281 -2.2281 -2.2212 -2.2212 -2.1899 -2.1899 -2.0852 -2.0852 -2.0659 -2.0659 -1.7659 -1.7659 1.8340 1.8340 2.1644 2.1644 5.0816 5.0816 6.4027 6.4027 6.4847 6.4847 8.6183 8.6183 8.9160 8.9160 9.4175 9.4175 13.3874 13.3874 k = 0.3077 0.5329-0.0000 ( 2964 PWs) bands (ev): -5.0574 -5.0574 -4.3412 -4.3412 -4.3332 -4.3332 -4.3175 -4.3175 -3.7766 -3.7766 -2.2288 -2.2288 -2.2221 -2.2221 -2.1888 -2.1888 -2.0864 -2.0864 -2.0655 -2.0655 -1.7689 -1.7689 1.7923 1.7923 2.2241 2.2241 5.0633 5.0633 6.3849 6.3849 6.4755 6.4755 8.6128 8.6128 8.9712 8.9712 9.4667 9.4667 13.3391 13.3391 k = 0.3013 0.5218-0.0000 ( 2972 PWs) bands (ev): -5.0571 -5.0571 -4.3421 -4.3421 -4.3329 -4.3329 -4.3177 -4.3177 -3.7802 -3.7802 -2.2299 -2.2299 -2.2229 -2.2229 -2.1877 -2.1877 -2.0877 -2.0877 -2.0652 -2.0652 -1.7729 -1.7729 1.7552 1.7552 2.2838 2.2838 5.0402 5.0402 6.3549 6.3549 6.4727 6.4727 8.6194 8.6194 9.0321 9.0321 9.5245 9.5245 13.2919 13.2919 k = 0.2949 0.5107-0.0000 ( 2966 PWs) bands (ev): -5.0568 -5.0568 -4.3432 -4.3432 -4.3326 -4.3326 -4.3180 -4.3180 -3.7848 -3.7848 -2.2314 -2.2314 -2.2235 -2.2235 -2.1864 -2.1864 -2.0893 -2.0893 -2.0651 -2.0651 -1.7779 -1.7779 1.7229 1.7229 2.3429 2.3429 5.0132 5.0132 6.3126 6.3126 6.4779 6.4779 8.6386 8.6386 9.0983 9.0983 9.5889 9.5889 13.2462 13.2462 k = 0.2885 0.4996-0.0000 ( 2954 PWs) bands (ev): -5.0564 -5.0564 -4.3442 -4.3442 -4.3323 -4.3323 -4.3183 -4.3183 -3.7903 -3.7903 -2.2333 -2.2333 -2.2239 -2.2239 -2.1850 -2.1850 -2.0910 -2.0910 -2.0652 -2.0652 -1.7838 -1.7838 1.6954 1.6954 2.4010 2.4010 4.9833 4.9833 6.2603 6.2603 6.4897 6.4897 8.6700 8.6700 9.1697 9.1697 9.6586 9.6586 13.2022 13.2022 k = 0.2821 0.4885-0.0000 ( 2950 PWs) bands (ev): -5.0560 -5.0560 -4.3453 -4.3453 -4.3322 -4.3322 -4.3186 -4.3186 -3.7969 -3.7969 -2.2354 -2.2354 -2.2241 -2.2241 -2.1836 -2.1836 -2.0929 -2.0929 -2.0655 -2.0655 -1.7908 -1.7908 1.6725 1.6725 2.4573 2.4573 4.9517 4.9517 6.2006 6.2006 6.5072 6.5072 8.7129 8.7129 9.2458 9.2458 9.7326 9.7326 13.1602 13.1602 k = 0.2756 0.4774-0.0000 ( 2954 PWs) bands (ev): -5.0555 -5.0555 -4.3464 -4.3464 -4.3322 -4.3322 -4.3190 -4.3190 -3.8044 -3.8044 -2.2377 -2.2377 -2.2243 -2.2243 -2.1823 -2.1823 -2.0950 -2.0950 -2.0660 -2.0660 -1.7987 -1.7987 1.6544 1.6544 2.5112 2.5112 4.9199 4.9199 6.1353 6.1353 6.5295 6.5295 8.7665 8.7665 9.3261 9.3261 9.8101 9.8101 13.1203 13.1203 k = 0.2692 0.4663-0.0000 ( 2952 PWs) bands (ev): -5.0551 -5.0551 -4.3475 -4.3475 -4.3323 -4.3323 -4.3194 -4.3194 -3.8131 -3.8131 -2.2400 -2.2400 -2.2244 -2.2244 -2.1809 -2.1809 -2.0973 -2.0973 -2.0667 -2.0667 -1.8074 -1.8074 1.6408 1.6408 2.5618 2.5618 4.8893 4.8893 6.0661 6.0661 6.5560 6.5560 8.8296 8.8296 9.4102 9.4102 9.8904 9.8904 13.0826 13.0826 k = 0.2628 0.4552-0.0000 ( 2956 PWs) bands (ev): -5.0546 -5.0546 -4.3486 -4.3486 -4.3324 -4.3324 -4.3198 -4.3198 -3.8227 -3.8227 -2.2424 -2.2424 -2.2245 -2.2245 -2.1796 -2.1796 -2.0998 -2.0998 -2.0676 -2.0676 -1.8170 -1.8170 1.6315 1.6315 2.6083 2.6083 4.8616 4.8616 5.9946 5.9946 6.5861 6.5861 8.9015 8.9015 9.4974 9.4974 9.9732 9.9732 13.0473 13.0473 k = 0.2564 0.4441-0.0000 ( 2960 PWs) bands (ev): -5.0542 -5.0542 -4.3496 -4.3496 -4.3327 -4.3327 -4.3202 -4.3202 -3.8334 -3.8334 -2.2448 -2.2448 -2.2246 -2.2246 -2.1784 -2.1784 -2.1025 -2.1025 -2.0687 -2.0687 -1.8273 -1.8273 1.6264 1.6264 2.6499 2.6499 4.8381 4.8381 5.9219 5.9219 6.6193 6.6193 8.9811 8.9811 9.5871 9.5871 10.0580 10.0580 13.0143 13.0143 k = 0.2500 0.4330-0.0000 ( 2964 PWs) bands (ev): -5.0538 -5.0538 -4.3507 -4.3507 -4.3331 -4.3331 -4.3206 -4.3206 -3.8451 -3.8451 -2.2471 -2.2471 -2.2247 -2.2247 -2.1772 -2.1772 -2.1054 -2.1054 -2.0700 -2.0700 -1.8382 -1.8382 1.6252 1.6252 2.6856 2.6856 4.8203 4.8203 5.8492 5.8492 6.6554 6.6554 9.0676 9.0676 9.6785 9.6785 10.1446 10.1446 12.9838 12.9838 k = 0.2436 0.4219-0.0000 ( 2960 PWs) bands (ev): -5.0535 -5.0535 -4.3518 -4.3518 -4.3336 -4.3336 -4.3210 -4.3210 -3.8578 -3.8578 -2.2493 -2.2493 -2.2249 -2.2249 -2.1761 -2.1761 -2.1086 -2.1086 -2.0715 -2.0715 -1.8495 -1.8495 1.6276 1.6276 2.7146 2.7146 4.8094 4.8094 5.7775 5.7775 6.6938 6.6938 9.1605 9.1605 9.7709 9.7709 10.2328 10.2328 12.9558 12.9558 k = 0.2372 0.4108-0.0000 ( 2964 PWs) bands (ev): -5.0532 -5.0532 -4.3528 -4.3528 -4.3342 -4.3342 -4.3214 -4.3214 -3.8715 -3.8715 -2.2515 -2.2515 -2.2250 -2.2250 -2.1750 -2.1750 -2.1121 -2.1121 -2.0731 -2.0731 -1.8613 -1.8613 1.6333 1.6333 2.7364 2.7364 4.8064 4.8064 5.7077 5.7077 6.7343 6.7343 9.2590 9.2590 9.8633 9.8633 10.3225 10.3225 12.9302 12.9302 k = 0.2308 0.3997-0.0000 ( 2962 PWs) bands (ev): -5.0530 -5.0530 -4.3538 -4.3538 -4.3349 -4.3349 -4.3218 -4.3218 -3.8861 -3.8861 -2.2535 -2.2535 -2.2252 -2.2252 -2.1740 -2.1740 -2.1157 -2.1157 -2.0748 -2.0748 -1.8733 -1.8733 1.6418 1.6418 2.7504 2.7504 4.8120 4.8120 5.6406 5.6406 6.7767 6.7767 9.3624 9.3624 9.9548 9.9548 10.4136 10.4136 12.9069 12.9069 k = 0.2244 0.3886-0.0000 ( 2962 PWs) bands (ev): -5.0529 -5.0529 -4.3548 -4.3548 -4.3356 -4.3356 -4.3222 -4.3222 -3.9015 -3.9015 -2.2555 -2.2555 -2.2255 -2.2255 -2.1732 -2.1732 -2.1197 -2.1197 -2.0767 -2.0767 -1.8855 -1.8855 1.6528 1.6528 2.7565 2.7565 4.8264 4.8264 5.5772 5.5772 6.8207 6.8207 9.4703 9.4703 10.0443 10.0443 10.5061 10.5061 12.8856 12.8856 k = 0.2179 0.3775-0.0000 ( 2962 PWs) bands (ev): -5.0530 -5.0530 -4.3557 -4.3557 -4.3365 -4.3365 -4.3227 -4.3227 -3.9176 -3.9176 -2.2573 -2.2573 -2.2258 -2.2258 -2.1724 -2.1724 -2.1238 -2.1238 -2.0787 -2.0787 -1.8977 -1.8977 1.6659 1.6659 2.7547 2.7547 4.8495 4.8495 5.5180 5.5180 6.8662 6.8662 9.5818 9.5818 10.1309 10.1309 10.5999 10.5999 12.8656 12.8656 k = 0.2115 0.3664-0.0000 ( 2968 PWs) bands (ev): -5.0532 -5.0532 -4.3566 -4.3566 -4.3374 -4.3374 -4.3231 -4.3231 -3.9345 -3.9345 -2.2591 -2.2591 -2.2261 -2.2261 -2.1717 -2.1717 -2.1281 -2.1281 -2.0808 -2.0808 -1.9098 -1.9098 1.6806 1.6806 2.7455 2.7455 4.8808 4.8808 5.4641 5.4641 6.9131 6.9131 9.6963 9.6963 10.2135 10.2135 10.6948 10.6948 12.8460 12.8460 k = 0.2051 0.3553-0.0000 ( 2958 PWs) bands (ev): -5.0536 -5.0536 -4.3575 -4.3575 -4.3384 -4.3384 -4.3235 -4.3235 -3.9519 -3.9519 -2.2606 -2.2606 -2.2264 -2.2264 -2.1712 -2.1712 -2.1325 -2.1325 -2.0830 -2.0830 -1.9218 -1.9218 1.6965 1.6965 2.7295 2.7295 4.9192 4.9192 5.4163 5.4163 6.9612 6.9612 9.8126 9.8126 10.2917 10.2917 10.7907 10.7907 12.8253 12.8253 k = 0.1987 0.3442-0.0000 ( 2958 PWs) bands (ev): -5.0542 -5.0542 -4.3583 -4.3583 -4.3394 -4.3394 -4.3240 -4.3240 -3.9699 -3.9699 -2.2621 -2.2621 -2.2268 -2.2268 -2.1708 -2.1708 -2.1370 -2.1370 -2.0853 -2.0853 -1.9335 -1.9335 1.7130 1.7130 2.7074 2.7074 4.9630 4.9630 5.3760 5.3760 7.0107 7.0107 9.9293 9.9293 10.3654 10.3654 10.8870 10.8870 12.8018 12.8018 k = 0.1923 0.3331-0.0000 ( 2958 PWs) bands (ev): -5.0550 -5.0550 -4.3590 -4.3590 -4.3405 -4.3405 -4.3245 -4.3245 -3.9882 -3.9882 -2.2634 -2.2634 -2.2272 -2.2272 -2.1706 -2.1706 -2.1415 -2.1415 -2.0877 -2.0877 -1.9450 -1.9450 1.7298 1.7298 2.6801 2.6801 5.0098 5.0098 5.3450 5.3450 7.0615 7.0615 10.0437 10.0437 10.4359 10.4359 10.9829 10.9829 12.7751 12.7751 k = 0.1859 0.3220-0.0000 ( 2958 PWs) bands (ev): -5.0560 -5.0560 -4.3598 -4.3598 -4.3416 -4.3416 -4.3250 -4.3250 -4.0069 -4.0069 -2.2646 -2.2646 -2.2277 -2.2277 -2.1706 -2.1706 -2.1460 -2.1460 -2.0902 -2.0902 -1.9560 -1.9560 1.7463 1.7463 2.6485 2.6485 5.0558 5.0558 5.3266 5.3266 7.1136 7.1136 10.1515 10.1515 10.5062 10.5062 11.0774 11.0774 12.7463 12.7463 k = 0.1795 0.3109-0.0000 ( 2954 PWs) bands (ev): -5.0573 -5.0573 -4.3604 -4.3604 -4.3428 -4.3428 -4.3256 -4.3256 -4.0257 -4.0257 -2.2656 -2.2656 -2.2282 -2.2282 -2.1710 -2.1710 -2.1502 -2.1502 -2.0928 -2.0928 -1.9667 -1.9667 1.7622 1.7622 2.6134 2.6134 5.0952 5.0952 5.3258 5.3258 7.1671 7.1671 10.2456 10.2456 10.5823 10.5823 11.1693 11.1693 12.7176 12.7176 k = 0.1731 0.2998-0.0000 ( 2958 PWs) bands (ev): -5.0589 -5.0589 -4.3610 -4.3610 -4.3440 -4.3440 -4.3262 -4.3262 -4.0446 -4.0446 -2.2666 -2.2666 -2.2287 -2.2287 -2.1719 -2.1719 -2.1539 -2.1539 -2.0954 -2.0954 -1.9769 -1.9769 1.7770 1.7770 2.5757 2.5757 5.1227 5.1227 5.3472 5.3472 7.2222 7.2222 10.3181 10.3181 10.6712 10.6712 11.2572 11.2572 12.6911 12.6911 k = 0.1667 0.2887-0.0000 ( 2962 PWs) bands (ev): -5.0608 -5.0608 -4.3616 -4.3616 -4.3452 -4.3452 -4.3268 -4.3268 -4.0634 -4.0634 -2.2674 -2.2674 -2.2293 -2.2293 -2.1735 -2.1735 -2.1570 -2.1570 -2.0981 -2.0981 -1.9867 -1.9867 1.7905 1.7905 2.5359 2.5359 5.1389 5.1389 5.3893 5.3893 7.2789 7.2789 10.3648 10.3648 10.7764 10.7764 11.3397 11.3397 12.6682 12.6682 k = 0.1603 0.2776-0.0000 ( 2952 PWs) bands (ev): -5.0629 -5.0629 -4.3621 -4.3621 -4.3464 -4.3464 -4.3275 -4.3275 -4.0821 -4.0821 -2.2680 -2.2680 -2.2298 -2.2298 -2.1759 -2.1759 -2.1593 -2.1593 -2.1009 -2.1009 -1.9959 -1.9959 1.8022 1.8022 2.4949 2.4949 5.1501 5.1501 5.4452 5.4452 7.3374 7.3374 10.3876 10.3876 10.8951 10.8951 11.4155 11.4155 12.6498 12.6498 k = 0.1538 0.2665-0.0000 ( 2956 PWs) bands (ev): -5.0654 -5.0654 -4.3626 -4.3626 -4.3476 -4.3476 -4.3282 -4.3282 -4.1005 -4.1005 -2.2686 -2.2686 -2.2304 -2.2304 -2.1790 -2.1790 -2.1608 -2.1608 -2.1038 -2.1038 -2.0047 -2.0047 1.8120 1.8120 2.4531 2.4531 5.1620 5.1620 5.5083 5.5083 7.3977 7.3977 10.3906 10.3906 11.0225 11.0225 11.4839 11.4839 12.6362 12.6362 k = 0.1474 0.2554-0.0000 ( 2956 PWs) bands (ev): -5.0682 -5.0682 -4.3630 -4.3630 -4.3488 -4.3488 -4.3290 -4.3290 -4.1185 -4.1185 -2.2690 -2.2690 -2.2309 -2.2309 -2.1826 -2.1826 -2.1618 -2.1618 -2.1067 -2.1067 -2.0129 -2.0129 1.8197 1.8197 2.4110 2.4110 5.1777 5.1777 5.5748 5.5748 7.4601 7.4601 10.3773 10.3773 11.1540 11.1540 11.5451 11.5451 12.6272 12.6272 k = 0.1410 0.2443-0.0000 ( 2960 PWs) bands (ev): -5.0713 -5.0713 -4.3634 -4.3634 -4.3500 -4.3500 -4.3299 -4.3299 -4.1360 -4.1360 -2.2693 -2.2693 -2.2314 -2.2314 -2.1864 -2.1864 -2.1625 -2.1625 -2.1098 -2.1098 -2.0206 -2.0206 1.8251 1.8251 2.3690 2.3690 5.1988 5.1988 5.6422 5.6422 7.5246 7.5246 10.3502 10.3502 11.2847 11.2847 11.6013 11.6013 12.6224 12.6224 k = 0.1346 0.2332-0.0000 ( 2954 PWs) bands (ev): -5.0747 -5.0747 -4.3638 -4.3638 -4.3512 -4.3512 -4.3308 -4.3308 -4.1530 -4.1530 -2.2694 -2.2694 -2.2319 -2.2319 -2.1902 -2.1902 -2.1630 -2.1630 -2.1128 -2.1128 -2.0278 -2.0278 1.8283 1.8283 2.3275 2.3275 5.2259 5.2259 5.7090 5.7090 7.5912 7.5912 10.3110 10.3110 11.4070 11.4070 11.6585 11.6585 12.6212 12.6212 k = 0.1282 0.2221-0.0000 ( 2938 PWs) bands (ev): -5.0784 -5.0784 -4.3640 -4.3640 -4.3523 -4.3523 -4.3318 -4.3318 -4.1693 -4.1693 -2.2695 -2.2695 -2.2324 -2.2324 -2.1940 -2.1940 -2.1635 -2.1635 -2.1160 -2.1160 -2.0344 -2.0344 1.8292 1.8292 2.2868 2.2868 5.2595 5.2595 5.7741 5.7741 7.6598 7.6598 10.2613 10.2613 11.5071 11.5071 11.7299 11.7299 12.6231 12.6231 k = 0.1218 0.2110-0.0000 ( 2946 PWs) bands (ev): -5.0824 -5.0824 -4.3643 -4.3643 -4.3535 -4.3535 -4.3328 -4.3328 -4.1849 -4.1849 -2.2695 -2.2695 -2.2328 -2.2328 -2.1976 -2.1976 -2.1641 -2.1641 -2.1192 -2.1192 -2.0406 -2.0406 1.8281 1.8281 2.2471 2.2471 5.2993 5.2993 5.8369 5.8369 7.7304 7.7304 10.2022 10.2022 11.5719 11.5719 11.8278 11.8278 12.6283 12.6283 k = 0.1154 0.1999-0.0000 ( 2946 PWs) bands (ev): -5.0866 -5.0866 -4.3645 -4.3645 -4.3546 -4.3546 -4.3340 -4.3340 -4.1996 -4.1996 -2.2694 -2.2694 -2.2331 -2.2331 -2.2011 -2.2011 -2.1647 -2.1647 -2.1224 -2.1224 -2.0462 -2.0462 1.8249 1.8249 2.2086 2.2086 5.3452 5.3452 5.8967 5.8967 7.8028 7.8028 10.1351 10.1351 11.6074 11.6074 11.9457 11.9457 12.6372 12.6372 k = 0.1090 0.1887-0.0000 ( 2956 PWs) bands (ev): -5.0910 -5.0910 -4.3647 -4.3647 -4.3557 -4.3557 -4.3352 -4.3352 -4.2135 -4.2135 -2.2692 -2.2692 -2.2333 -2.2333 -2.2044 -2.2044 -2.1654 -2.1654 -2.1255 -2.1255 -2.0513 -2.0513 1.8200 1.8200 2.1716 2.1716 5.3968 5.3968 5.9531 5.9531 7.8766 7.8766 10.0610 10.0610 11.6262 11.6262 12.0690 12.0690 12.6519 12.6519 k = 0.1026 0.1776-0.0000 ( 2958 PWs) bands (ev): -5.0956 -5.0956 -4.3649 -4.3649 -4.3567 -4.3567 -4.3365 -4.3365 -4.2265 -4.2265 -2.2690 -2.2690 -2.2335 -2.2335 -2.2075 -2.2075 -2.1663 -2.1663 -2.1286 -2.1286 -2.0560 -2.0560 1.8136 1.8136 2.1361 2.1361 5.4538 5.4538 6.0059 6.0059 7.9515 7.9515 9.9809 9.9809 11.6356 11.6356 12.1872 12.1872 12.6762 12.6762 k = 0.0962 0.1665-0.0000 ( 2958 PWs) bands (ev): -5.1002 -5.1002 -4.3650 -4.3650 -4.3577 -4.3577 -4.3380 -4.3380 -4.2385 -4.2385 -2.2687 -2.2687 -2.2335 -2.2335 -2.2104 -2.2104 -2.1674 -2.1674 -2.1316 -2.1316 -2.0601 -2.0601 1.8058 1.8058 2.1023 2.1023 5.5155 5.5155 6.0550 6.0550 8.0270 8.0270 9.8958 9.8958 11.6389 11.6389 12.2908 12.2908 12.7162 12.7162 k = 0.0897 0.1554-0.0000 ( 2956 PWs) bands (ev): -5.1050 -5.1050 -4.3651 -4.3651 -4.3586 -4.3586 -4.3395 -4.3395 -4.2495 -4.2495 -2.2683 -2.2683 -2.2333 -2.2333 -2.2131 -2.2131 -2.1687 -2.1687 -2.1343 -2.1343 -2.0639 -2.0639 1.7970 1.7970 2.0704 2.0704 5.5813 5.5813 6.1002 6.1002 8.1025 8.1025 9.8068 9.8068 11.6382 11.6382 12.3714 12.3714 12.7786 12.7786 k = 0.0833 0.1443-0.0000 ( 2961 PWs) bands (ev): -5.1098 -5.1098 -4.3652 -4.3652 -4.3596 -4.3596 -4.3412 -4.3412 -4.2594 -4.2594 -2.2679 -2.2679 -2.2330 -2.2330 -2.2156 -2.2156 -2.1704 -2.1704 -2.1368 -2.1368 -2.0672 -2.0672 1.7875 1.7875 2.0404 2.0404 5.6506 5.6506 6.1415 6.1415 8.1774 8.1774 9.7149 9.7149 11.6347 11.6347 12.4268 12.4268 12.8646 12.8646 k = 0.0769 0.1332-0.0000 ( 2959 PWs) bands (ev): -5.1145 -5.1145 -4.3652 -4.3652 -4.3604 -4.3604 -4.3430 -4.3430 -4.2684 -4.2684 -2.2675 -2.2675 -2.2326 -2.2326 -2.2179 -2.2179 -2.1723 -2.1723 -2.1390 -2.1390 -2.0702 -2.0702 1.7775 1.7775 2.0123 2.0123 5.7225 5.7225 6.1791 6.1791 8.2509 8.2509 9.6211 9.6211 11.6292 11.6292 12.4628 12.4628 12.9673 12.9673 k = 0.0705 0.1221-0.0000 ( 2959 PWs) bands (ev): -5.1192 -5.1192 -4.3653 -4.3653 -4.3612 -4.3612 -4.3449 -4.3449 -4.2763 -4.2763 -2.2670 -2.2670 -2.2320 -2.2320 -2.2200 -2.2200 -2.1745 -2.1745 -2.1409 -2.1409 -2.0728 -2.0728 1.7672 1.7672 1.9863 1.9863 5.7961 5.7961 6.2131 6.2131 8.3223 8.3223 9.5264 9.5264 11.6223 11.6223 12.4871 12.4871 13.0780 13.0780 k = 0.0641 0.1110-0.0000 ( 2955 PWs) bands (ev): -5.1236 -5.1236 -4.3653 -4.3653 -4.3620 -4.3620 -4.3468 -4.3468 -4.2832 -4.2832 -2.2666 -2.2666 -2.2312 -2.2312 -2.2219 -2.2219 -2.1771 -2.1771 -2.1425 -2.1425 -2.0751 -2.0751 1.7570 1.7570 1.9625 1.9625 5.8706 5.8706 6.2436 6.2436 8.3909 8.3909 9.4321 9.4321 11.6147 11.6147 12.5055 12.5055 13.1900 13.1900 k = 0.0577 0.0999-0.0000 ( 2959 PWs) bands (ev): -5.1279 -5.1279 -4.3654 -4.3654 -4.3627 -4.3627 -4.3488 -4.3488 -4.2891 -4.2891 -2.2662 -2.2662 -2.2303 -2.2303 -2.2235 -2.2235 -2.1798 -2.1798 -2.1438 -2.1438 -2.0771 -2.0771 1.7470 1.7470 1.9407 1.9407 5.9446 5.9446 6.2709 6.2709 8.4559 8.4559 9.3392 9.3392 11.6067 11.6067 12.5209 12.5209 13.2990 13.2990 k = 0.0513 0.0888-0.0000 ( 2963 PWs) bands (ev): -5.1319 -5.1319 -4.3655 -4.3655 -4.3633 -4.3633 -4.3508 -4.3508 -4.2942 -4.2942 -2.2658 -2.2658 -2.2292 -2.2292 -2.2250 -2.2250 -2.1828 -2.1828 -2.1448 -2.1448 -2.0788 -2.0788 1.7375 1.7375 1.9212 1.9212 6.0171 6.0171 6.2952 6.2952 8.5164 8.5164 9.2492 9.2492 11.5986 11.5986 12.5350 12.5350 13.4021 13.4021 k = 0.0449 0.0777-0.0000 ( 2973 PWs) bands (ev): -5.1355 -5.1355 -4.3656 -4.3656 -4.3639 -4.3639 -4.3528 -4.3528 -4.2983 -4.2983 -2.2655 -2.2655 -2.2282 -2.2282 -2.2260 -2.2260 -2.1858 -2.1858 -2.1457 -2.1457 -2.0803 -2.0803 1.7287 1.7287 1.9039 1.9039 6.0863 6.0863 6.3168 6.3168 8.5720 8.5720 9.1634 9.1634 11.5908 11.5908 12.5485 12.5485 13.4970 13.4970 k = 0.0385 0.0666-0.0000 ( 2973 PWs) bands (ev): -5.1388 -5.1388 -4.3659 -4.3659 -4.3643 -4.3643 -4.3545 -4.3545 -4.3018 -4.3018 -2.2652 -2.2652 -2.2281 -2.2281 -2.2257 -2.2257 -2.1889 -2.1889 -2.1463 -2.1463 -2.0815 -2.0815 1.7207 1.7207 1.8889 1.8889 6.1507 6.1507 6.3362 6.3362 8.6218 8.6218 9.0834 9.0834 11.5836 11.5836 12.5615 12.5615 13.5822 13.5822 k = 0.0321 0.0555-0.0000 ( 2981 PWs) bands (ev): -5.1417 -5.1417 -4.3662 -4.3662 -4.3647 -4.3647 -4.3561 -4.3561 -4.3045 -4.3045 -2.2649 -2.2649 -2.2289 -2.2289 -2.2243 -2.2243 -2.1919 -2.1919 -2.1468 -2.1468 -2.0826 -2.0826 1.7137 1.7137 1.8761 1.8761 6.2080 6.2080 6.3538 6.3538 8.6654 8.6654 9.0108 9.0108 11.5771 11.5771 12.5737 12.5737 13.6562 13.6562 k = 0.0256 0.0444-0.0000 ( 2983 PWs) bands (ev): -5.1441 -5.1441 -4.3666 -4.3666 -4.3649 -4.3649 -4.3574 -4.3574 -4.3066 -4.3066 -2.2647 -2.2647 -2.2296 -2.2296 -2.2227 -2.2227 -2.1948 -2.1948 -2.1472 -2.1472 -2.0834 -2.0834 1.7078 1.7078 1.8656 1.8656 6.2558 6.2558 6.3707 6.3707 8.7025 8.7025 8.9472 8.9472 11.5715 11.5715 12.5849 12.5849 13.7180 13.7180 k = 0.0192 0.0333-0.0000 ( 2983 PWs) bands (ev): -5.1460 -5.1460 -4.3670 -4.3670 -4.3650 -4.3650 -4.3583 -4.3583 -4.3082 -4.3082 -2.2645 -2.2645 -2.2302 -2.2302 -2.2210 -2.2210 -2.1975 -2.1975 -2.1474 -2.1474 -2.0840 -2.0840 1.7031 1.7031 1.8575 1.8575 6.2918 6.2918 6.3872 6.3872 8.7330 8.7330 8.8941 8.8941 11.5670 11.5670 12.5943 12.5943 13.7668 13.7668 k = 0.0128 0.0222-0.0000 ( 2979 PWs) bands (ev): -5.1474 -5.1474 -4.3674 -4.3674 -4.3651 -4.3651 -4.3590 -4.3590 -4.3093 -4.3093 -2.2644 -2.2644 -2.2306 -2.2306 -2.2195 -2.2195 -2.1997 -2.1997 -2.1476 -2.1476 -2.0844 -2.0844 1.6997 1.6997 1.8517 1.8517 6.3153 6.3153 6.4027 6.4027 8.7574 8.7574 8.8523 8.8523 11.5637 11.5637 12.6016 12.6016 13.8020 13.8020 k = 0.0064 0.0111-0.0000 ( 2971 PWs) bands (ev): -5.1482 -5.1482 -4.3676 -4.3676 -4.3651 -4.3651 -4.3594 -4.3594 -4.3100 -4.3100 -2.2643 -2.2643 -2.2308 -2.2308 -2.2183 -2.2183 -2.2013 -2.2013 -2.1477 -2.1477 -2.0847 -2.0847 1.6976 1.6976 1.8482 1.8482 6.3279 6.3279 6.4141 6.4141 8.7770 8.7770 8.8217 8.8217 11.5617 11.5617 12.6061 12.6061 13.8232 13.8232 k = 0.0000 0.0000 0.0000 ( 2971 PWs) bands (ev): -5.1485 -5.1485 -4.3677 -4.3677 -4.3651 -4.3651 -4.3595 -4.3595 -4.3102 -4.3102 -2.2643 -2.2643 -2.2309 -2.2309 -2.2179 -2.2179 -2.2019 -2.2019 -2.1477 -2.1477 -2.0848 -2.0848 1.6969 1.6969 1.8470 1.8470 6.3318 6.3318 6.4183 6.4183 8.7901 8.7901 8.8049 8.8049 11.5610 11.5610 12.6077 12.6077 13.8304 13.8304 k = 0.0000 0.0000 0.0000 ( 2971 PWs) bands (ev): -5.1485 -5.1485 -4.3677 -4.3677 -4.3651 -4.3651 -4.3595 -4.3595 -4.3102 -4.3102 -2.2643 -2.2643 -2.2309 -2.2309 -2.2179 -2.2179 -2.2019 -2.2019 -2.1477 -2.1477 -2.0848 -2.0848 1.6969 1.6969 1.8470 1.8470 6.3318 6.3318 6.4183 6.4183 8.7901 8.7901 8.8049 8.8049 11.5610 11.5610 12.6077 12.6077 13.8304 13.8304 k = 0.0000 0.0000 0.0128 ( 2971 PWs) bands (ev): -5.1483 -5.1483 -4.3680 -4.3680 -4.3648 -4.3648 -4.3595 -4.3595 -4.3102 -4.3102 -2.2646 -2.2646 -2.2308 -2.2308 -2.2178 -2.2178 -2.2017 -2.2017 -2.1476 -2.1476 -2.0848 -2.0848 1.6433 1.6433 1.9029 1.9029 6.3316 6.3316 6.4182 6.4182 8.6918 8.6918 8.9026 8.9026 11.5630 11.5630 12.6094 12.6094 13.8256 13.8256 k = 0.0000 0.0000 0.0257 ( 2971 PWs) bands (ev): -5.1477 -5.1477 -4.3687 -4.3687 -4.3642 -4.3642 -4.3594 -4.3594 -4.3103 -4.3103 -2.2655 -2.2655 -2.2305 -2.2305 -2.2177 -2.2177 -2.2013 -2.2013 -2.1471 -2.1471 -2.0850 -2.0850 1.5519 1.5519 2.0011 2.0011 6.3311 6.3311 6.4179 6.4179 8.5861 8.5861 9.0068 9.0068 11.5689 11.5689 12.6144 12.6144 13.8113 13.8113 k = 0.0000 0.0000 0.0385 ( 2971 PWs) bands (ev): -5.1467 -5.1467 -4.3695 -4.3695 -4.3634 -4.3634 -4.3592 -4.3592 -4.3103 -4.3103 -2.2670 -2.2670 -2.2302 -2.2302 -2.2173 -2.2173 -2.2004 -2.2004 -2.1463 -2.1463 -2.0852 -2.0852 1.4564 1.4564 2.1081 2.1081 6.3302 6.3302 6.4174 6.4174 8.4796 8.4796 9.1106 9.1106 11.5788 11.5788 12.6227 12.6227 13.7878 13.7878 k = 0.0000 0.0000 0.0514 ( 2971 PWs) bands (ev): -5.1454 -5.1454 -4.3704 -4.3704 -4.3626 -4.3626 -4.3590 -4.3590 -4.3105 -4.3105 -2.2689 -2.2689 -2.2300 -2.2300 -2.2169 -2.2169 -2.1992 -2.1992 -2.1452 -2.1452 -2.0855 -2.0855 1.3616 1.3616 2.2188 2.2188 6.3289 6.3289 6.4168 6.4168 8.3727 8.3727 9.2140 9.2140 11.5926 11.5926 12.6343 12.6343 13.7553 13.7553 k = 0.0000 0.0000 0.0642 ( 2959 PWs) bands (ev): -5.1438 -5.1438 -4.3713 -4.3713 -4.3618 -4.3618 -4.3587 -4.3587 -4.3106 -4.3106 -2.2710 -2.2710 -2.2299 -2.2299 -2.2163 -2.2163 -2.1976 -2.1976 -2.1439 -2.1439 -2.0858 -2.0858 1.2689 1.2689 2.3320 2.3320 6.3273 6.3273 6.4159 6.4159 8.2652 8.2652 9.3171 9.3171 11.6103 11.6103 12.6491 12.6491 13.7142 13.7142 k = 0.0000 0.0000 0.0771 ( 2953 PWs) bands (ev): -5.1418 -5.1418 -4.3722 -4.3722 -4.3610 -4.3610 -4.3583 -4.3583 -4.3108 -4.3108 -2.2734 -2.2734 -2.2301 -2.2301 -2.2156 -2.2156 -2.1955 -2.1955 -2.1425 -2.1425 -2.0863 -2.0863 1.1788 1.1788 2.4469 2.4469 6.3253 6.3253 6.4149 6.4149 8.1573 8.1573 9.4198 9.4198 11.6317 11.6317 12.6671 12.6671 13.6650 13.6650 k = 0.0000 0.0000 0.0899 ( 2941 PWs) bands (ev): -5.1395 -5.1395 -4.3731 -4.3731 -4.3602 -4.3602 -4.3579 -4.3579 -4.3110 -4.3110 -2.2758 -2.2758 -2.2306 -2.2306 -2.2148 -2.2148 -2.1930 -2.1930 -2.1408 -2.1408 -2.0868 -2.0868 1.0917 1.0917 2.5631 2.5631 6.3230 6.3230 6.4138 6.4138 8.0490 8.0490 9.5223 9.5223 11.6569 11.6569 12.6882 12.6882 13.6082 13.6082 k = 0.0000 0.0000 0.1028 ( 2947 PWs) bands (ev): -5.1370 -5.1370 -4.3740 -4.3740 -4.3595 -4.3595 -4.3574 -4.3574 -4.3112 -4.3112 -2.2783 -2.2783 -2.2313 -2.2313 -2.2140 -2.2140 -2.1903 -2.1903 -2.1391 -2.1391 -2.0874 -2.0874 1.0078 1.0078 2.6804 2.6804 6.3205 6.3205 6.4125 6.4125 7.9405 7.9405 9.6246 9.6246 11.6857 11.6857 12.7123 12.7123 13.5445 13.5445 k = 0.0000 0.0000 0.1156 ( 2947 PWs) bands (ev): -5.1342 -5.1342 -4.3748 -4.3748 -4.3588 -4.3588 -4.3569 -4.3569 -4.3115 -4.3115 -2.2808 -2.2808 -2.2322 -2.2322 -2.2130 -2.2130 -2.1873 -2.1873 -2.1374 -2.1374 -2.0880 -2.0880 0.9274 0.9274 2.7985 2.7985 6.3176 6.3176 6.4112 6.4112 7.8319 7.8319 9.7267 9.7267 11.7180 11.7180 12.7392 12.7392 13.4745 13.4745 k = 0.0000 0.0000 0.1285 ( 2947 PWs) bands (ev): -5.1313 -5.1313 -4.3757 -4.3757 -4.3581 -4.3581 -4.3564 -4.3564 -4.3118 -4.3118 -2.2833 -2.2833 -2.2332 -2.2332 -2.2120 -2.2120 -2.1842 -2.1842 -2.1356 -2.1356 -2.0887 -2.0887 0.8505 0.8505 2.9169 2.9169 6.3145 6.3145 6.4097 6.4097 7.7233 7.7233 9.8288 9.8288 11.7536 11.7536 12.7689 12.7689 13.3988 13.3988 k = 0.0000 0.0000 0.1413 ( 2965 PWs) bands (ev): -5.1282 -5.1282 -4.3766 -4.3766 -4.3575 -4.3575 -4.3558 -4.3558 -4.3121 -4.3121 -2.2858 -2.2858 -2.2343 -2.2343 -2.2109 -2.2109 -2.1809 -2.1809 -2.1338 -2.1338 -2.0895 -2.0895 0.7773 0.7773 3.0353 3.0353 6.3111 6.3111 6.4082 6.4082 7.6150 7.6150 9.9309 9.9309 11.7923 11.7923 12.8011 12.8011 13.3182 13.3182 k = 0.0000 0.0000 0.1541 ( 2965 PWs) bands (ev): -5.1250 -5.1250 -4.3773 -4.3773 -4.3569 -4.3569 -4.3552 -4.3552 -4.3125 -4.3125 -2.2881 -2.2881 -2.2354 -2.2354 -2.2098 -2.2098 -2.1776 -2.1776 -2.1320 -2.1320 -2.0902 -2.0902 0.7081 0.7081 3.1534 3.1534 6.3075 6.3075 6.4066 6.4066 7.5073 7.5073 10.0330 10.0330 11.8339 11.8339 12.8356 12.8356 13.2333 13.2333 k = 0.0000 0.0000 0.1670 ( 2976 PWs) bands (ev): -5.1217 -5.1217 -4.3781 -4.3781 -4.3564 -4.3564 -4.3545 -4.3545 -4.3129 -4.3129 -2.2903 -2.2903 -2.2365 -2.2365 -2.2086 -2.2086 -2.1744 -2.1744 -2.1303 -2.1303 -2.0911 -2.0911 0.6429 0.6429 3.2708 3.2708 6.3037 6.3037 6.4050 6.4050 7.4005 7.4005 10.1351 10.1351 11.8780 11.8780 12.8723 12.8723 13.1448 13.1448 k = 0.0000 0.0000 0.1798 ( 2970 PWs) bands (ev): -5.1184 -5.1184 -4.3788 -4.3788 -4.3558 -4.3558 -4.3538 -4.3538 -4.3132 -4.3132 -2.2924 -2.2924 -2.2376 -2.2376 -2.2074 -2.2074 -2.1711 -2.1711 -2.1286 -2.1286 -2.0919 -2.0919 0.5819 0.5819 3.3868 3.3868 6.2995 6.2995 6.4034 6.4034 7.2951 7.2951 10.2373 10.2373 11.9242 11.9242 12.9108 12.9108 13.0538 13.0538 k = 0.0000 0.0000 0.1927 ( 2970 PWs) bands (ev): -5.1152 -5.1152 -4.3795 -4.3795 -4.3553 -4.3553 -4.3532 -4.3532 -4.3136 -4.3136 -2.2944 -2.2944 -2.2386 -2.2386 -2.2062 -2.2062 -2.1680 -2.1680 -2.1271 -2.1271 -2.0927 -2.0927 0.5252 0.5252 3.5010 3.5010 6.2950 6.2950 6.4018 6.4018 7.1916 7.1916 10.3395 10.3395 11.9717 11.9717 12.9508 12.9508 12.9611 12.9611 k = 0.0000 0.0000 0.2055 ( 2964 PWs) bands (ev): -5.1121 -5.1121 -4.3801 -4.3801 -4.3549 -4.3549 -4.3525 -4.3525 -4.3140 -4.3140 -2.2962 -2.2962 -2.2396 -2.2396 -2.2050 -2.2050 -2.1650 -2.1650 -2.1256 -2.1256 -2.0935 -2.0935 0.4729 0.4729 3.6126 3.6126 6.2902 6.2902 6.4003 6.4003 7.0907 7.0907 10.4416 10.4416 12.0195 12.0195 12.8682 12.8682 12.9918 12.9918 k = 0.0000 0.0000 0.2184 ( 2952 PWs) bands (ev): -5.1091 -5.1091 -4.3807 -4.3807 -4.3545 -4.3545 -4.3518 -4.3518 -4.3143 -4.3143 -2.2979 -2.2979 -2.2405 -2.2405 -2.2038 -2.2038 -2.1622 -2.1622 -2.1243 -2.1243 -2.0943 -2.0943 0.4252 0.4252 3.7209 3.7209 6.2848 6.2848 6.3988 6.3988 6.9933 6.9933 10.5435 10.5435 12.0659 12.0659 12.7770 12.7770 13.0333 13.0333 k = 0.0000 0.0000 0.2312 ( 2952 PWs) bands (ev): -5.1062 -5.1062 -4.3812 -4.3812 -4.3541 -4.3541 -4.3512 -4.3512 -4.3147 -4.3147 -2.2994 -2.2994 -2.2412 -2.2412 -2.2027 -2.2027 -2.1596 -2.1596 -2.1231 -2.1231 -2.0951 -2.0951 0.3822 0.3822 3.8248 3.8248 6.2788 6.2788 6.3975 6.3975 6.9005 6.9005 10.6448 10.6448 12.1078 12.1078 12.6908 12.6908 13.0748 13.0748 k = 0.0000 0.0000 0.2441 ( 2964 PWs) bands (ev): -5.1036 -5.1036 -4.3817 -4.3817 -4.3538 -4.3538 -4.3506 -4.3506 -4.3151 -4.3151 -2.3007 -2.3007 -2.2419 -2.2419 -2.2018 -2.2018 -2.1572 -2.1572 -2.1220 -2.1220 -2.0959 -2.0959 0.3440 0.3440 3.9232 3.9232 6.2718 6.2718 6.3962 6.3962 6.8136 6.8136 10.7451 10.7451 12.1397 12.1397 12.6152 12.6152 13.1154 13.1154 k = 0.0000 0.0000 0.2569 ( 2964 PWs) bands (ev): -5.1013 -5.1013 -4.3821 -4.3821 -4.3535 -4.3535 -4.3500 -4.3500 -4.3154 -4.3154 -2.3019 -2.3019 -2.2425 -2.2425 -2.2008 -2.2008 -2.1551 -2.1551 -2.1211 -2.1211 -2.0965 -2.0965 0.3106 0.3106 4.0146 4.0146 6.2637 6.2637 6.3951 6.3951 6.7344 6.7344 10.8438 10.8438 12.1525 12.1525 12.5594 12.5594 13.1543 13.1543 k = 0.0000 0.0000 0.2697 ( 2976 PWs) bands (ev): -5.0992 -5.0992 -4.3824 -4.3824 -4.3533 -4.3533 -4.3495 -4.3495 -4.3157 -4.3157 -2.3029 -2.3029 -2.2431 -2.2431 -2.2000 -2.2000 -2.1532 -2.1532 -2.1203 -2.1203 -2.0972 -2.0972 0.2823 0.2823 4.0972 4.0972 6.2543 6.2543 6.3941 6.3941 6.6647 6.6647 10.9397 10.9397 12.1371 12.1371 12.5327 12.5327 13.1904 13.1904 k = 0.0000 0.0000 0.2826 ( 2976 PWs) bands (ev): -5.0975 -5.0975 -4.3827 -4.3827 -4.3531 -4.3531 -4.3491 -4.3491 -4.3160 -4.3160 -2.3038 -2.3038 -2.2435 -2.2435 -2.1993 -2.1993 -2.1517 -2.1517 -2.1196 -2.1196 -2.0977 -2.0977 0.2589 0.2589 4.1693 4.1693 6.2435 6.2435 6.3933 6.3933 6.6062 6.6062 11.0308 11.0308 12.0944 12.0944 12.5343 12.5343 13.2226 13.2226 k = 0.0000 0.0000 0.2954 ( 2976 PWs) bands (ev): -5.0961 -5.0961 -4.3829 -4.3829 -4.3530 -4.3530 -4.3488 -4.3488 -4.3162 -4.3162 -2.3044 -2.3044 -2.2438 -2.2438 -2.1988 -2.1988 -2.1505 -2.1505 -2.1191 -2.1191 -2.0981 -2.0981 0.2407 0.2407 4.2286 4.2286 6.2322 6.2322 6.3926 6.3926 6.5606 6.5606 11.1140 11.1140 12.0375 12.0375 12.5522 12.5522 13.2495 13.2495 k = 0.0000 0.0000 0.3083 ( 2988 PWs) bands (ev): -5.0951 -5.0951 -4.3831 -4.3831 -4.3529 -4.3529 -4.3485 -4.3485 -4.3164 -4.3164 -2.3049 -2.3049 -2.2440 -2.2440 -2.1984 -2.1984 -2.1496 -2.1496 -2.1187 -2.1187 -2.0984 -2.0984 0.2277 0.2277 4.2729 4.2729 6.2216 6.2216 6.3922 6.3922 6.5284 6.5284 11.1840 11.1840 11.9812 11.9812 12.5738 12.5738 13.2700 13.2700 k = 0.0000 0.0000 0.3211 ( 3000 PWs) bands (ev): -5.0945 -5.0945 -4.3832 -4.3832 -4.3528 -4.3528 -4.3484 -4.3484 -4.3165 -4.3165 -2.3052 -2.3052 -2.2442 -2.2442 -2.1982 -2.1982 -2.1491 -2.1491 -2.1185 -2.1185 -2.0986 -2.0986 0.2199 0.2199 4.3004 4.3004 6.2140 6.2140 6.3919 6.3919 6.5095 6.5095 11.2325 11.2325 11.9392 11.9392 12.5903 12.5903 13.2827 13.2827 k = 0.0000 0.0000 0.3340 ( 2988 PWs) bands (ev): -5.0943 -5.0943 -4.3832 -4.3832 -4.3528 -4.3528 -4.3483 -4.3483 -4.3165 -4.3165 -2.3053 -2.3053 -2.2442 -2.2442 -2.1980 -2.1980 -2.1489 -2.1489 -2.1184 -2.1184 -2.0986 -2.0986 0.2172 0.2172 4.3097 4.3097 6.2112 6.2112 6.3918 6.3918 6.5033 6.5033 11.2503 11.2503 11.9234 11.9234 12.5964 12.5964 13.2871 13.2871 k = 0.0000 0.0000 0.3340 ( 2988 PWs) bands (ev): -5.0943 -5.0943 -4.3832 -4.3832 -4.3528 -4.3528 -4.3483 -4.3483 -4.3165 -4.3165 -2.3053 -2.3053 -2.2442 -2.2442 -2.1980 -2.1980 -2.1489 -2.1489 -2.1184 -2.1184 -2.0986 -2.0986 0.2172 0.2172 4.3097 4.3097 6.2112 6.2112 6.3918 6.3918 6.5033 6.5033 11.2503 11.2503 11.9234 11.9234 12.5964 12.5964 13.2871 13.2871 k = 0.0111 0.0064 0.3340 ( 2998 PWs) bands (ev): -5.0943 -5.0943 -4.3829 -4.3829 -4.3530 -4.3530 -4.3478 -4.3478 -4.3165 -4.3165 -2.3051 -2.3051 -2.2441 -2.2441 -2.1979 -2.1979 -2.1489 -2.1489 -2.1185 -2.1185 -2.0986 -2.0986 0.2186 0.2186 4.3050 4.3050 6.2124 6.2124 6.3927 6.3927 6.5039 6.5039 11.2473 11.2473 11.9058 11.9058 12.6062 12.6062 13.2755 13.2755 k = 0.0222 0.0128 0.3340 ( 2998 PWs) bands (ev): -5.0942 -5.0942 -4.3820 -4.3820 -4.3532 -4.3532 -4.3465 -4.3465 -4.3166 -4.3166 -2.3044 -2.3044 -2.2439 -2.2439 -2.1975 -2.1975 -2.1490 -2.1490 -2.1188 -2.1188 -2.0984 -2.0984 0.2229 0.2229 4.2910 4.2910 6.2158 6.2158 6.3954 6.3954 6.5059 6.5059 11.2379 11.2379 11.8577 11.8577 12.6312 12.6312 13.2454 13.2454 k = 0.0333 0.0192 0.3340 ( 2976 PWs) bands (ev): -5.0940 -5.0940 -4.3806 -4.3806 -4.3534 -4.3534 -4.3443 -4.3443 -4.3166 -4.3166 -2.3033 -2.3033 -2.2435 -2.2435 -2.1969 -2.1969 -2.1490 -2.1490 -2.1191 -2.1191 -2.0981 -2.0981 0.2299 0.2299 4.2681 4.2681 6.2206 6.2206 6.4002 6.4002 6.5094 6.5094 11.2199 11.2199 11.7899 11.7899 12.6625 12.6625 13.2046 13.2046 k = 0.0444 0.0257 0.3340 ( 2964 PWs) bands (ev): -5.0937 -5.0937 -4.3788 -4.3788 -4.3535 -4.3535 -4.3412 -4.3412 -4.3166 -4.3166 -2.3018 -2.3018 -2.2429 -2.2429 -2.1959 -2.1959 -2.1491 -2.1491 -2.1197 -2.1197 -2.0976 -2.0976 0.2398 0.2398 4.2366 4.2366 6.2257 6.2257 6.4071 6.4071 6.5150 6.5150 11.1899 11.1899 11.7142 11.7142 12.6913 12.6913 13.1591 13.1591 k = 0.0556 0.0321 0.3340 ( 2960 PWs) bands (ev): -5.0934 -5.0934 -4.3768 -4.3768 -4.3536 -4.3536 -4.3372 -4.3372 -4.3166 -4.3166 -2.3000 -2.3000 -2.2422 -2.2422 -2.1948 -2.1948 -2.1492 -2.1492 -2.1204 -2.1204 -2.0970 -2.0970 0.2526 0.2526 4.1974 4.1974 6.2299 6.2299 6.4162 6.4162 6.5230 6.5230 11.1433 11.1433 11.6404 11.6404 12.7110 12.7110 13.1132 13.1132 k = 0.0667 0.0385 0.3340 ( 2952 PWs) bands (ev): -5.0930 -5.0930 -4.3749 -4.3749 -4.3534 -4.3534 -4.3322 -4.3322 -4.3165 -4.3165 -2.2978 -2.2978 -2.2414 -2.2414 -2.1933 -2.1933 -2.1493 -2.1493 -2.1212 -2.1212 -2.0962 -2.0962 0.2681 0.2681 4.1511 4.1511 6.2321 6.2321 6.4271 6.4271 6.5340 6.5340 11.0768 11.0768 11.5755 11.5755 12.7170 12.7170 13.0707 13.0707 k = 0.0778 0.0449 0.3340 ( 2948 PWs) bands (ev): -5.0925 -5.0925 -4.3731 -4.3731 -4.3532 -4.3532 -4.3263 -4.3263 -4.3159 -4.3159 -2.2953 -2.2953 -2.2404 -2.2404 -2.1916 -2.1916 -2.1494 -2.1494 -2.1222 -2.1222 -2.0952 -2.0952 0.2865 0.2865 4.0984 4.0984 6.2316 6.2316 6.4394 6.4394 6.5484 6.5484 10.9902 10.9902 11.5210 11.5210 12.7064 12.7064 13.0346 13.0346 k = 0.0889 0.0513 0.3340 ( 2944 PWs) bands (ev): -5.0919 -5.0919 -4.3716 -4.3716 -4.3529 -4.3529 -4.3213 -4.3213 -4.3132 -4.3132 -2.2925 -2.2925 -2.2393 -2.2393 -2.1896 -2.1896 -2.1494 -2.1494 -2.1233 -2.1233 -2.0939 -2.0939 0.3077 0.3077 4.0401 4.0401 6.2280 6.2280 6.4521 6.4521 6.5664 6.5664 10.8875 10.8875 11.4739 11.4739 12.6796 12.6796 13.0056 13.0056 k = 0.1000 0.0577 0.3340 ( 2946 PWs) bands (ev): -5.0913 -5.0913 -4.3703 -4.3703 -4.3525 -4.3525 -4.3196 -4.3196 -4.3058 -4.3058 -2.2896 -2.2896 -2.2381 -2.2381 -2.1875 -2.1875 -2.1495 -2.1495 -2.1243 -2.1243 -2.0925 -2.0925 0.3318 0.3318 3.9769 3.9769 6.2214 6.2214 6.4648 6.4648 6.5876 6.5876 10.7738 10.7738 11.4290 11.4290 12.6400 12.6400 12.9826 12.9826 k = 0.1111 0.0642 0.3340 ( 2938 PWs) bands (ev): -5.0906 -5.0906 -4.3693 -4.3693 -4.3520 -4.3520 -4.3193 -4.3193 -4.2957 -4.2957 -2.2865 -2.2865 -2.2368 -2.2368 -2.1851 -2.1851 -2.1496 -2.1496 -2.1252 -2.1252 -2.0908 -2.0908 0.3587 0.3587 3.9095 3.9095 6.2120 6.2120 6.4770 6.4770 6.6112 6.6112 10.6540 10.6540 11.3815 11.3815 12.5921 12.5921 12.9636 12.9636 k = 0.1222 0.0706 0.3340 ( 2938 PWs) bands (ev): -5.0898 -5.0898 -4.3684 -4.3684 -4.3515 -4.3515 -4.3194 -4.3194 -4.2841 -4.2841 -2.2834 -2.2834 -2.2355 -2.2355 -2.1826 -2.1826 -2.1497 -2.1497 -2.1257 -2.1257 -2.0890 -2.0890 0.3885 0.3885 3.8385 3.8385 6.2002 6.2002 6.4885 6.4885 6.6360 6.6360 10.5317 10.5317 11.3277 11.3277 12.5395 12.5395 12.9482 12.9482 k = 0.1333 0.0770 0.3340 ( 2942 PWs) bands (ev): -5.0890 -5.0890 -4.3677 -4.3677 -4.3510 -4.3510 -4.3196 -4.3196 -4.2712 -4.2712 -2.2802 -2.2802 -2.2340 -2.2340 -2.1800 -2.1800 -2.1500 -2.1500 -2.1257 -2.1257 -2.0869 -2.0869 0.4211 0.4211 3.7645 3.7645 6.1861 6.1861 6.4991 6.4991 6.6610 6.6610 10.4098 10.4098 11.2654 11.2654 12.4841 12.4841 12.9375 12.9375 k = 0.1444 0.0834 0.3340 ( 2938 PWs) bands (ev): -5.0881 -5.0881 -4.3671 -4.3671 -4.3505 -4.3505 -4.3199 -4.3199 -4.2572 -4.2572 -2.2772 -2.2772 -2.2326 -2.2326 -2.1774 -2.1774 -2.1505 -2.1505 -2.1249 -2.1249 -2.0845 -2.0845 0.4566 0.4566 3.6879 3.6879 6.1702 6.1702 6.5084 6.5084 6.6852 6.6852 10.2907 10.2907 11.1938 11.1938 12.4264 12.4264 12.9335 12.9335 k = 0.1556 0.0898 0.3340 ( 2942 PWs) bands (ev): -5.0872 -5.0872 -4.3665 -4.3665 -4.3500 -4.3500 -4.3202 -4.3202 -4.2423 -4.2423 -2.2742 -2.2742 -2.2311 -2.2311 -2.1750 -2.1750 -2.1513 -2.1513 -2.1230 -2.1230 -2.0818 -2.0818 0.4949 0.4949 3.6092 3.6092 6.1526 6.1526 6.5156 6.5156 6.7082 6.7082 10.1761 10.1761 11.1130 11.1130 12.3663 12.3663 12.9383 12.9383 k = 0.1667 0.0962 0.3340 ( 2938 PWs) bands (ev): -5.0862 -5.0862 -4.3661 -4.3661 -4.3494 -4.3494 -4.3206 -4.3206 -4.2264 -4.2264 -2.2715 -2.2715 -2.2296 -2.2296 -2.1730 -2.1730 -2.1521 -2.1521 -2.1202 -2.1202 -2.0788 -2.0788 0.5360 0.5360 3.5290 3.5290 6.1337 6.1337 6.5198 6.5198 6.7295 6.7295 10.0679 10.0679 11.0240 11.0240 12.3034 12.3034 12.9529 12.9529 k = 0.1778 0.1026 0.3340 ( 2938 PWs) bands (ev): -5.0852 -5.0852 -4.3657 -4.3657 -4.3489 -4.3489 -4.3209 -4.3209 -4.2097 -4.2097 -2.2690 -2.2690 -2.2282 -2.2282 -2.1715 -2.1715 -2.1527 -2.1527 -2.1163 -2.1163 -2.0753 -2.0753 0.5799 0.5799 3.4474 3.4474 6.1135 6.1135 6.5197 6.5197 6.7492 6.7492 9.9674 9.9674 10.9283 10.9283 12.2380 12.2380 12.9775 12.9775 k = 0.1889 0.1091 0.3340 ( 2938 PWs) bands (ev): -5.0841 -5.0841 -4.3653 -4.3653 -4.3485 -4.3485 -4.3212 -4.3212 -4.1924 -4.1924 -2.2669 -2.2669 -2.2268 -2.2268 -2.1709 -2.1709 -2.1529 -2.1529 -2.1117 -2.1117 -2.0712 -2.0712 0.6266 0.6266 3.3650 3.3650 6.0924 6.0924 6.5135 6.5135 6.7678 6.7678 9.8762 9.8762 10.8275 10.8275 12.1704 12.1704 13.0115 13.0115 k = 0.2000 0.1155 0.3340 ( 2942 PWs) bands (ev): -5.0830 -5.0830 -4.3650 -4.3650 -4.3481 -4.3481 -4.3215 -4.3215 -4.1744 -4.1744 -2.2650 -2.2650 -2.2255 -2.2255 -2.1712 -2.1712 -2.1523 -2.1523 -2.1065 -2.1065 -2.0663 -2.0663 0.6761 0.6761 3.2821 3.2821 6.0704 6.0704 6.4995 6.4995 6.7860 6.7860 9.7951 9.7951 10.7232 10.7232 12.1012 12.1012 13.0538 13.0538 k = 0.2111 0.1219 0.3340 ( 2946 PWs) bands (ev): -5.0818 -5.0818 -4.3647 -4.3647 -4.3477 -4.3477 -4.3218 -4.3218 -4.1559 -4.1559 -2.2635 -2.2635 -2.2243 -2.2243 -2.1723 -2.1723 -2.1509 -2.1509 -2.1012 -2.1012 -2.0603 -2.0603 0.7282 0.7282 3.1990 3.1990 6.0477 6.0477 6.4762 6.4762 6.8048 6.8048 9.7252 9.7252 10.6170 10.6170 12.0311 12.0311 13.1028 13.1028 k = 0.2222 0.1283 0.3340 ( 2952 PWs) bands (ev): -5.0806 -5.0806 -4.3644 -4.3644 -4.3474 -4.3474 -4.3221 -4.3221 -4.1369 -4.1369 -2.2623 -2.2623 -2.2233 -2.2233 -2.1741 -2.1741 -2.1490 -2.1490 -2.0961 -2.0961 -2.0529 -2.0529 0.7831 0.7831 3.1160 3.1160 6.0243 6.0243 6.4421 6.4421 6.8247 6.8247 9.6668 9.6668 10.5103 10.5103 11.9607 11.9607 13.1571 13.1571 k = 0.2333 0.1347 0.3340 ( 2948 PWs) bands (ev): -5.0794 -5.0794 -4.3642 -4.3642 -4.3472 -4.3472 -4.3223 -4.3223 -4.1177 -4.1177 -2.2615 -2.2615 -2.2223 -2.2223 -2.1762 -2.1762 -2.1466 -2.1466 -2.0914 -2.0914 -2.0441 -2.0441 0.8405 0.8405 3.0335 3.0335 6.0004 6.0004 6.3968 6.3968 6.8463 6.8463 9.6198 9.6198 10.4045 10.4045 11.8905 11.8905 13.2148 13.2148 k = 0.2444 0.1411 0.3340 ( 2956 PWs) bands (ev): -5.0782 -5.0782 -4.3640 -4.3640 -4.3470 -4.3470 -4.3225 -4.3225 -4.0982 -4.0982 -2.2610 -2.2610 -2.2214 -2.2214 -2.1784 -2.1784 -2.1440 -2.1440 -2.0872 -2.0872 -2.0339 -2.0339 0.9004 0.9004 2.9518 2.9518 5.9758 5.9758 6.3403 6.3403 6.8697 6.8697 9.5837 9.5837 10.3013 10.3013 11.8212 11.8212 13.2742 13.2742 k = 0.2556 0.1475 0.3340 ( 2960 PWs) bands (ev): -5.0770 -5.0770 -4.3638 -4.3638 -4.3470 -4.3470 -4.3227 -4.3227 -4.0785 -4.0785 -2.2608 -2.2608 -2.2207 -2.2207 -2.1806 -2.1806 -2.1411 -2.1411 -2.0836 -2.0836 -2.0222 -2.0222 0.9626 0.9626 2.8712 2.8712 5.9503 5.9503 6.2733 6.2733 6.8949 6.8949 9.5571 9.5571 10.2023 10.2023 11.7530 11.7530 13.3329 13.3329 k = 0.2667 0.1540 0.3340 ( 2960 PWs) bands (ev): -5.0757 -5.0757 -4.3636 -4.3636 -4.3469 -4.3469 -4.3228 -4.3228 -4.0589 -4.0589 -2.2610 -2.2610 -2.2200 -2.2200 -2.1828 -2.1828 -2.1380 -2.1380 -2.0805 -2.0805 -2.0094 -2.0094 1.0271 1.0271 2.7922 2.7922 5.9233 5.9233 6.1972 6.1972 6.9218 6.9218 9.5372 9.5372 10.1103 10.1103 11.6863 11.6863 13.3879 13.3879 k = 0.2778 0.1604 0.3340 ( 2968 PWs) bands (ev): -5.0745 -5.0745 -4.3635 -4.3635 -4.3469 -4.3469 -4.3228 -4.3228 -4.0393 -4.0393 -2.2614 -2.2614 -2.2195 -2.2195 -2.1849 -2.1849 -2.1347 -2.1347 -2.0777 -2.0777 -1.9956 -1.9956 1.0936 1.0936 2.7151 2.7151 5.8932 5.8932 6.1149 6.1149 6.9504 6.9504 9.5202 9.5202 10.0289 10.0289 11.6215 11.6215 13.4349 13.4349 k = 0.2889 0.1668 0.3340 ( 2968 PWs) bands (ev): -5.0732 -5.0732 -4.3635 -4.3635 -4.3470 -4.3470 -4.3228 -4.3228 -4.0198 -4.0198 -2.2622 -2.2622 -2.2190 -2.2190 -2.1868 -2.1868 -2.1313 -2.1313 -2.0753 -2.0753 -1.9809 -1.9809 1.1618 1.1618 2.6404 2.6404 5.8559 5.8559 6.0315 6.0315 6.9804 6.9804 9.4999 9.4999 9.9637 9.9637 11.5587 11.5587 13.4680 13.4680 k = 0.3000 0.1732 0.3340 ( 2968 PWs) bands (ev): -5.0720 -5.0720 -4.3635 -4.3635 -4.3471 -4.3471 -4.3228 -4.3228 -4.0007 -4.0007 -2.2631 -2.2631 -2.2187 -2.2187 -2.1885 -2.1885 -2.1279 -2.1279 -2.0731 -2.0731 -1.9655 -1.9655 1.2313 1.2313 2.5687 2.5687 5.8019 5.8019 5.9580 5.9580 7.0118 7.0118 9.4692 9.4692 9.9211 9.9211 11.4983 11.4983 13.4803 13.4803 k = 0.3111 0.1796 0.3340 ( 2968 PWs) bands (ev): -5.0708 -5.0708 -4.3635 -4.3635 -4.3473 -4.3473 -4.3227 -4.3227 -3.9819 -3.9819 -2.2643 -2.2643 -2.2184 -2.2184 -2.1900 -2.1900 -2.1243 -2.1243 -2.0712 -2.0712 -1.9495 -1.9495 1.3016 1.3016 2.5008 2.5008 5.7218 5.7218 5.9049 5.9049 7.0444 7.0444 9.4236 9.4236 9.9049 9.9049 11.4403 11.4403 13.4668 13.4668 k = 0.3222 0.1860 0.3340 ( 2966 PWs) bands (ev): -5.0695 -5.0695 -4.3636 -4.3636 -4.3474 -4.3474 -4.3227 -4.3227 -3.9636 -3.9636 -2.2657 -2.2657 -2.2183 -2.2183 -2.1913 -2.1913 -2.1207 -2.1207 -2.0695 -2.0695 -1.9332 -1.9332 1.3719 1.3719 2.4375 2.4375 5.6204 5.6204 5.8688 5.8688 7.0780 7.0780 9.3638 9.3638 9.9136 9.9136 11.3850 11.3850 13.4279 13.4279 k = 0.3333 0.1925 0.3340 ( 2966 PWs) bands (ev): -5.0684 -5.0684 -4.3637 -4.3637 -4.3476 -4.3476 -4.3225 -4.3225 -3.9458 -3.9458 -2.2672 -2.2672 -2.2182 -2.2182 -2.1924 -2.1924 -2.1171 -2.1171 -2.0681 -2.0681 -1.9166 -1.9166 1.4410 1.4410 2.3802 2.3802 5.5072 5.5072 5.8413 5.8413 7.1125 7.1125 9.2944 9.2944 9.9420 9.9420 11.3324 11.3324 13.3680 13.3680 k = 0.3444 0.1989 0.3340 ( 2966 PWs) bands (ev): -5.0672 -5.0672 -4.3639 -4.3639 -4.3477 -4.3477 -4.3224 -4.3224 -3.9288 -3.9288 -2.2688 -2.2688 -2.2182 -2.2182 -2.1933 -2.1933 -2.1135 -2.1135 -2.0668 -2.0668 -1.8998 -1.8998 1.5073 1.5073 2.3307 2.3307 5.3875 5.3875 5.8182 5.8182 7.1478 7.1478 9.2196 9.2196 9.9848 9.9848 11.2828 11.2828 13.2926 13.2926 k = 0.3556 0.2053 0.3340 ( 2966 PWs) bands (ev): -5.0661 -5.0661 -4.3641 -4.3641 -4.3479 -4.3479 -4.3223 -4.3223 -3.9125 -3.9125 -2.2705 -2.2705 -2.2183 -2.2183 -2.1940 -2.1940 -2.1099 -2.1099 -2.0658 -2.0658 -1.8831 -1.8831 1.5682 1.5682 2.2915 2.2915 5.2641 5.2641 5.7978 5.7978 7.1838 7.1838 9.1429 9.1429 10.0382 10.0382 11.2362 11.2362 13.2063 13.2063 k = 0.3667 0.2117 0.3340 ( 2962 PWs) bands (ev): -5.0651 -5.0651 -4.3644 -4.3644 -4.3480 -4.3480 -4.3221 -4.3221 -3.8970 -3.8970 -2.2722 -2.2722 -2.2184 -2.2184 -2.1945 -2.1945 -2.1063 -2.1063 -2.0649 -2.0649 -1.8666 -1.8666 1.6204 1.6204 2.2660 2.2660 5.1388 5.1388 5.7795 5.7795 7.2202 7.2202 9.0662 9.0662 10.0994 10.0994 11.1928 11.1928 13.1124 13.1124 k = 0.3778 0.2181 0.3340 ( 2960 PWs) bands (ev): -5.0641 -5.0641 -4.3646 -4.3646 -4.3481 -4.3481 -4.3220 -4.3220 -3.8825 -3.8825 -2.2739 -2.2739 -2.2186 -2.2186 -2.1949 -2.1949 -2.1028 -2.1028 -2.0643 -2.0643 -1.8505 -1.8505 1.6600 1.6600 2.2581 2.2581 5.0127 5.0127 5.7627 5.7627 7.2569 7.2569 8.9910 8.9910 10.1665 10.1665 11.1526 11.1526 13.0134 13.0134 k = 0.3889 0.2245 0.3340 ( 2956 PWs) bands (ev): -5.0632 -5.0632 -4.3649 -4.3649 -4.3482 -4.3482 -4.3218 -4.3218 -3.8690 -3.8690 -2.2755 -2.2755 -2.2187 -2.2187 -2.1952 -2.1952 -2.0994 -2.0994 -2.0639 -2.0639 -1.8349 -1.8349 1.6840 1.6840 2.2706 2.2706 4.8871 4.8871 5.7475 5.7475 7.2935 7.2935 8.9181 8.9181 10.2378 10.2378 11.1157 11.1157 12.9116 12.9116 k = 0.4000 0.2309 0.3340 ( 2956 PWs) bands (ev): -5.0623 -5.0623 -4.3653 -4.3653 -4.3482 -4.3482 -4.3217 -4.3217 -3.8565 -3.8565 -2.2771 -2.2771 -2.2189 -2.2189 -2.1954 -2.1954 -2.0961 -2.0961 -2.0637 -2.0637 -1.8200 -1.8200 1.6925 1.6925 2.3033 2.3033 4.7631 4.7631 5.7337 5.7337 7.3299 7.3299 8.8484 8.8484 10.3119 10.3119 11.0822 11.0822 12.8087 12.8087 k = 0.4111 0.2374 0.3340 ( 2966 PWs) bands (ev): -5.0616 -5.0616 -4.3656 -4.3656 -4.3483 -4.3483 -4.3215 -4.3215 -3.8452 -3.8452 -2.2786 -2.2786 -2.2191 -2.2191 -2.1955 -2.1955 -2.0929 -2.0929 -2.0637 -2.0637 -1.8061 -1.8061 1.6886 1.6886 2.3525 2.3525 4.6417 4.6417 5.7213 5.7213 7.3655 7.3655 8.7825 8.7825 10.3876 10.3876 11.0522 11.0522 12.7065 12.7065 k = 0.4222 0.2438 0.3340 ( 2966 PWs) bands (ev): -5.0608 -5.0608 -4.3659 -4.3659 -4.3483 -4.3483 -4.3214 -4.3214 -3.8351 -3.8351 -2.2800 -2.2800 -2.2193 -2.2193 -2.1955 -2.1955 -2.0898 -2.0898 -2.0639 -2.0639 -1.7933 -1.7933 1.6768 1.6768 2.4131 2.4131 4.5243 4.5243 5.7104 5.7104 7.4000 7.4000 8.7211 8.7211 10.4632 10.4632 11.0258 11.0258 12.6067 12.6067 k = 0.4333 0.2502 0.3340 ( 2962 PWs) bands (ev): -5.0602 -5.0602 -4.3662 -4.3662 -4.3484 -4.3484 -4.3213 -4.3213 -3.8262 -3.8262 -2.2812 -2.2812 -2.2195 -2.2195 -2.1955 -2.1955 -2.0869 -2.0869 -2.0643 -2.0643 -1.7817 -1.7817 1.6610 1.6610 2.4801 2.4801 4.4125 4.4125 5.7009 5.7009 7.4327 7.4327 8.6649 8.6649 10.5370 10.5370 11.0032 11.0032 12.5111 12.5111 k = 0.4444 0.2566 0.3340 ( 2970 PWs) bands (ev): -5.0597 -5.0597 -4.3664 -4.3664 -4.3484 -4.3484 -4.3212 -4.3212 -3.8186 -3.8186 -2.2823 -2.2823 -2.2196 -2.2196 -2.1955 -2.1955 -2.0841 -2.0841 -2.0649 -2.0649 -1.7716 -1.7716 1.6443 1.6443 2.5490 2.5490 4.3083 4.3083 5.6928 5.6928 7.4628 7.4628 8.6148 8.6148 10.6071 10.6071 10.9843 10.9843 12.4220 12.4220 k = 0.4556 0.2630 0.3340 ( 2966 PWs) bands (ev): -5.0592 -5.0592 -4.3667 -4.3667 -4.3484 -4.3484 -4.3211 -4.3211 -3.8124 -3.8124 -2.2832 -2.2832 -2.2197 -2.2197 -2.1955 -2.1955 -2.0815 -2.0815 -2.0657 -2.0657 -1.7630 -1.7630 1.6286 1.6286 2.6154 2.6154 4.2144 4.2144 5.6861 5.6861 7.4896 7.4896 8.5716 8.5716 10.6707 10.6707 10.9696 10.9696 12.3419 12.3419 k = 0.4667 0.2694 0.3340 ( 2968 PWs) bands (ev): -5.0589 -5.0589 -4.3668 -4.3668 -4.3484 -4.3484 -4.3211 -4.3211 -3.8075 -3.8075 -2.2839 -2.2839 -2.2199 -2.2199 -2.1955 -2.1955 -2.0792 -2.0792 -2.0667 -2.0667 -1.7562 -1.7562 1.6153 1.6153 2.6750 2.6750 4.1342 4.1342 5.6809 5.6809 7.5120 7.5120 8.5364 8.5364 10.7247 10.7247 10.9590 10.9590 12.2740 12.2740 k = 0.4778 0.2758 0.3340 ( 2964 PWs) bands (ev): -5.0586 -5.0586 -4.3670 -4.3670 -4.3484 -4.3484 -4.3210 -4.3210 -3.8040 -3.8040 -2.2844 -2.2844 -2.2199 -2.2199 -2.1955 -2.1955 -2.0772 -2.0772 -2.0677 -2.0677 -1.7513 -1.7513 1.6052 1.6052 2.7230 2.7230 4.0719 4.0719 5.6772 5.6772 7.5289 7.5289 8.5103 8.5103 10.7659 10.7659 10.9526 10.9526 12.2217 12.2217 k = 0.4889 0.2823 0.3340 ( 2972 PWs) bands (ev): -5.0585 -5.0585 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8019 -3.8019 -2.2847 -2.2847 -2.2200 -2.2200 -2.1955 -2.1955 -2.0757 -2.0757 -2.0686 -2.0686 -1.7483 -1.7483 1.5990 1.5990 2.7544 2.7544 4.0320 4.0320 5.6750 5.6750 7.5396 7.5396 8.4942 8.4942 10.7913 10.7913 10.9498 10.9498 12.1885 12.1885 k = 0.5000 0.2887 0.3340 ( 2972 PWs) bands (ev): -5.0584 -5.0584 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8012 -3.8012 -2.2848 -2.2848 -2.2200 -2.2200 -2.1955 -2.1955 -2.0750 -2.0750 -2.0690 -2.0690 -1.7473 -1.7473 1.5969 1.5969 2.7654 2.7654 4.0182 4.0182 5.6743 5.6743 7.5432 7.5432 8.4888 8.4888 10.7998 10.7998 10.9492 10.9492 12.1771 12.1771 k = 0.5000 0.2887 0.3340 ( 2972 PWs) bands (ev): -5.0584 -5.0584 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8012 -3.8012 -2.2848 -2.2848 -2.2200 -2.2200 -2.1955 -2.1955 -2.0750 -2.0750 -2.0690 -2.0690 -1.7473 -1.7473 1.5969 1.5969 2.7654 2.7654 4.0182 4.0182 5.6743 5.6743 7.5432 7.5432 8.4888 8.4888 10.7998 10.7998 10.9492 10.9492 12.1771 12.1771 k = 0.4936 0.2998 0.3340 ( 2972 PWs) bands (ev): -5.0583 -5.0583 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8011 -3.8011 -2.2850 -2.2850 -2.2199 -2.2199 -2.1953 -2.1953 -2.0755 -2.0755 -2.0689 -2.0689 -1.7469 -1.7469 1.5982 1.5982 2.7653 2.7653 4.0195 4.0195 5.6683 5.6683 7.5361 7.5361 8.4984 8.4984 10.8003 10.8003 10.9499 10.9499 12.1780 12.1780 k = 0.4872 0.3109 0.3340 ( 2972 PWs) bands (ev): -5.0580 -5.0580 -4.3672 -4.3672 -4.3483 -4.3483 -4.3210 -4.3210 -3.8009 -3.8009 -2.2854 -2.2854 -2.2197 -2.2197 -2.1947 -2.1947 -2.0768 -2.0768 -2.0686 -2.0686 -1.7454 -1.7454 1.6019 1.6019 2.7650 2.7650 4.0235 4.0235 5.6508 5.6508 7.5152 7.5152 8.5267 8.5267 10.8018 10.8018 10.9522 10.9522 12.1807 12.1807 k = 0.4808 0.3220 0.3340 ( 2972 PWs) bands (ev): -5.0575 -5.0575 -4.3673 -4.3673 -4.3481 -4.3481 -4.3210 -4.3210 -3.8007 -3.8007 -2.2862 -2.2862 -2.2193 -2.2193 -2.1938 -2.1938 -2.0786 -2.0786 -2.0684 -2.0684 -1.7431 -1.7431 1.6082 1.6082 2.7645 2.7645 4.0300 4.0300 5.6225 5.6225 7.4811 7.4811 8.5726 8.5726 10.8043 10.8043 10.9559 10.9559 12.1853 12.1853 k = 0.4744 0.3331 0.3340 ( 2972 PWs) bands (ev): -5.0568 -5.0568 -4.3674 -4.3674 -4.3479 -4.3479 -4.3211 -4.3211 -3.8003 -3.8003 -2.2872 -2.2872 -2.2187 -2.2187 -2.1925 -2.1925 -2.0809 -2.0809 -2.0685 -2.0685 -1.7398 -1.7398 1.6170 1.6170 2.7636 2.7636 4.0392 4.0392 5.5849 5.5849 7.4348 7.4348 8.6342 8.6342 10.8080 10.8080 10.9611 10.9611 12.1919 12.1919 k = 0.4679 0.3442 0.3340 ( 2976 PWs) bands (ev): -5.0559 -5.0559 -4.3676 -4.3676 -4.3477 -4.3477 -4.3211 -4.3211 -3.7998 -3.7998 -2.2884 -2.2884 -2.2179 -2.2179 -2.1910 -2.1910 -2.0835 -2.0835 -2.0687 -2.0687 -1.7358 -1.7358 1.6282 1.6282 2.7622 2.7622 4.0510 4.0510 5.5396 5.5396 7.3771 7.3771 8.7095 8.7095 10.8128 10.8128 10.9675 10.9675 12.2008 12.2008 k = 0.4615 0.3553 0.3340 ( 2980 PWs) bands (ev): -5.0548 -5.0548 -4.3678 -4.3678 -4.3474 -4.3474 -4.3211 -4.3211 -3.7992 -3.7992 -2.2899 -2.2899 -2.2170 -2.2170 -2.1893 -2.1893 -2.0863 -2.0863 -2.0692 -2.0692 -1.7310 -1.7310 1.6419 1.6419 2.7601 2.7601 4.0653 4.0653 5.4883 5.4883 7.3091 7.3091 8.7967 8.7967 10.8190 10.8190 10.9753 10.9753 12.2121 12.2121 k = 0.4551 0.3664 0.3340 ( 2974 PWs) bands (ev): -5.0536 -5.0536 -4.3680 -4.3680 -4.3471 -4.3471 -4.3211 -4.3211 -3.7985 -3.7985 -2.2915 -2.2915 -2.2159 -2.2159 -2.1873 -2.1873 -2.0892 -2.0892 -2.0700 -2.0700 -1.7255 -1.7255 1.6580 1.6580 2.7571 2.7571 4.0822 4.0822 5.4330 5.4330 7.2316 7.2316 8.8938 8.8938 10.8266 10.8266 10.9843 10.9843 12.2260 12.2260 k = 0.4487 0.3775 0.3340 ( 2970 PWs) bands (ev): -5.0522 -5.0522 -4.3683 -4.3683 -4.3468 -4.3468 -4.3211 -4.3211 -3.7976 -3.7976 -2.2932 -2.2932 -2.2147 -2.2147 -2.1853 -2.1853 -2.0923 -2.0923 -2.0710 -2.0710 -1.7194 -1.7194 1.6765 1.6765 2.7529 2.7529 4.1015 4.1015 5.3753 5.3753 7.1454 7.1454 8.9993 8.9993 10.8355 10.8355 10.9945 10.9945 12.2426 12.2426 k = 0.4423 0.3886 0.3340 ( 2974 PWs) bands (ev): -5.0507 -5.0507 -4.3685 -4.3685 -4.3465 -4.3465 -4.3211 -4.3211 -3.7967 -3.7967 -2.2950 -2.2950 -2.2133 -2.2133 -2.1832 -2.1832 -2.0954 -2.0954 -2.0722 -2.0722 -1.7128 -1.7128 1.6974 1.6974 2.7472 2.7472 4.1233 4.1233 5.3170 5.3170 7.0516 7.0516 9.1115 9.1115 10.8457 10.8457 11.0059 11.0059 12.2617 12.2617 k = 0.4359 0.3997 0.3340 ( 2970 PWs) bands (ev): -5.0492 -5.0492 -4.3688 -4.3688 -4.3462 -4.3462 -4.3211 -4.3211 -3.7956 -3.7956 -2.2969 -2.2969 -2.2118 -2.2118 -2.1810 -2.1810 -2.0985 -2.0985 -2.0736 -2.0736 -1.7058 -1.7058 1.7205 1.7205 2.7398 2.7398 4.1474 4.1474 5.2597 5.2597 6.9509 6.9509 9.2290 9.2290 10.8572 10.8572 11.0187 11.0187 12.2833 12.2833 k = 0.4295 0.4108 0.3340 ( 2970 PWs) bands (ev): -5.0475 -5.0475 -4.3691 -4.3691 -4.3460 -4.3460 -4.3210 -4.3210 -3.7945 -3.7945 -2.2988 -2.2988 -2.2101 -2.2101 -2.1789 -2.1789 -2.1015 -2.1015 -2.0751 -2.0751 -1.6985 -1.6985 1.7459 1.7459 2.7302 2.7302 4.1738 4.1738 5.2046 5.2046 6.8442 6.8442 9.3507 9.3507 10.8698 10.8698 11.0328 11.0328 12.3070 12.3070 k = 0.4231 0.4219 0.3340 ( 2964 PWs) bands (ev): -5.0458 -5.0458 -4.3693 -4.3693 -4.3458 -4.3458 -4.3209 -4.3209 -3.7932 -3.7932 -2.3006 -2.3006 -2.2084 -2.2084 -2.1769 -2.1769 -2.1043 -2.1043 -2.0769 -2.0769 -1.6909 -1.6909 1.7735 1.7735 2.7183 2.7183 4.2025 4.2025 5.1531 5.1531 6.7324 6.7324 9.4755 9.4755 10.8832 10.8832 11.0485 11.0485 12.3321 12.3321 k = 0.4167 0.4330 0.3340 ( 2960 PWs) bands (ev): -5.0441 -5.0441 -4.3696 -4.3696 -4.3456 -4.3456 -4.3207 -4.3207 -3.7918 -3.7918 -2.3025 -2.3025 -2.2065 -2.2065 -2.1751 -2.1751 -2.1069 -2.1069 -2.0787 -2.0787 -1.6832 -1.6832 1.8032 1.8032 2.7037 2.7037 4.2333 4.2333 5.1064 5.1064 6.6163 6.6163 9.6022 9.6022 10.8972 10.8972 11.0657 11.0657 12.3578 12.3578 k = 0.4103 0.4441 0.3340 ( 2964 PWs) bands (ev): -5.0424 -5.0424 -4.3698 -4.3698 -4.3455 -4.3455 -4.3206 -4.3206 -3.7903 -3.7903 -2.3043 -2.3043 -2.2045 -2.2045 -2.1736 -2.1736 -2.1092 -2.1092 -2.0807 -2.0807 -1.6754 -1.6754 1.8349 1.8349 2.6862 2.6862 4.2662 4.2662 5.0652 5.0652 6.4967 6.4967 9.7299 9.7299 10.9116 10.9116 11.0846 11.0846 12.3823 12.3823 k = 0.4038 0.4552 0.3340 ( 2972 PWs) bands (ev): -5.0407 -5.0407 -4.3701 -4.3701 -4.3455 -4.3455 -4.3204 -4.3204 -3.7888 -3.7888 -2.3061 -2.3061 -2.2025 -2.2025 -2.1723 -2.1723 -2.1111 -2.1111 -2.0827 -2.0827 -1.6678 -1.6678 1.8685 1.8685 2.6657 2.6657 4.3011 4.3011 5.0304 5.0304 6.3746 6.3746 9.8576 9.8576 10.9259 10.9259 11.1054 11.1054 12.4030 12.4030 k = 0.3974 0.4663 0.3340 ( 2972 PWs) bands (ev): -5.0390 -5.0390 -4.3703 -4.3703 -4.3455 -4.3455 -4.3202 -4.3202 -3.7872 -3.7872 -2.3077 -2.3077 -2.2004 -2.2004 -2.1714 -2.1714 -2.1125 -2.1125 -2.0848 -2.0848 -1.6602 -1.6602 1.9039 1.9039 2.6421 2.6421 4.3377 4.3377 5.0025 5.0025 6.2507 6.2507 9.9844 9.9844 10.9400 10.9400 11.1280 11.1280 12.4158 12.4158 k = 0.3910 0.4774 0.3340 ( 2966 PWs) bands (ev): -5.0375 -5.0375 -4.3705 -4.3705 -4.3455 -4.3455 -4.3200 -4.3200 -3.7856 -3.7856 -2.3093 -2.3093 -2.1982 -2.1982 -2.1709 -2.1709 -2.1135 -2.1135 -2.0870 -2.0870 -1.6529 -1.6529 1.9408 1.9408 2.6156 2.6156 4.3761 4.3761 4.9820 4.9820 6.1260 6.1260 10.1093 10.1093 10.9535 10.9535 11.1525 11.1525 12.4147 12.4147 k = 0.3846 0.4885 0.3340 ( 2958 PWs) bands (ev): -5.0360 -5.0360 -4.3707 -4.3707 -4.3456 -4.3456 -4.3197 -4.3197 -3.7839 -3.7839 -2.3107 -2.3107 -2.1961 -2.1961 -2.1708 -2.1708 -2.1140 -2.1140 -2.0891 -2.0891 -1.6460 -1.6460 1.9792 1.9792 2.5861 2.5861 4.4159 4.4159 4.9689 4.9689 6.0013 6.0013 10.2313 10.2313 10.9661 10.9661 11.1787 11.1787 12.3930 12.3930 k = 0.3782 0.4996 0.3340 ( 2958 PWs) bands (ev): -5.0347 -5.0347 -4.3709 -4.3709 -4.3456 -4.3456 -4.3195 -4.3195 -3.7823 -3.7823 -2.3120 -2.3120 -2.1939 -2.1939 -2.1711 -2.1711 -2.1140 -2.1140 -2.0913 -2.0913 -1.6395 -1.6395 2.0187 2.0187 2.5541 2.5541 4.4571 4.4571 4.9634 4.9634 5.8776 5.8776 10.3491 10.3491 10.9775 10.9775 11.2063 11.2063 12.3475 12.3475 k = 0.3718 0.5107 0.3340 ( 2962 PWs) bands (ev): -5.0335 -5.0335 -4.3711 -4.3711 -4.3458 -4.3458 -4.3193 -4.3193 -3.7808 -3.7808 -2.3131 -2.3131 -2.1917 -2.1917 -2.1717 -2.1717 -2.1137 -2.1137 -2.0934 -2.0934 -1.6336 -1.6336 2.0592 2.0592 2.5200 2.5200 4.4992 4.4992 4.9649 4.9649 5.7562 5.7562 10.4613 10.4613 10.9871 10.9871 11.2352 11.2352 12.2812 12.2812 k = 0.3654 0.5218 0.3340 ( 2958 PWs) bands (ev): -5.0324 -5.0324 -4.3712 -4.3712 -4.3459 -4.3459 -4.3191 -4.3191 -3.7794 -3.7794 -2.3141 -2.3141 -2.1896 -2.1896 -2.1727 -2.1727 -2.1129 -2.1129 -2.0955 -2.0955 -1.6283 -1.6283 2.1002 2.1002 2.4841 2.4841 4.5418 4.5418 4.9730 4.9730 5.6386 5.6386 10.5665 10.5665 10.9945 10.9945 11.2647 11.2647 12.2024 12.2024 k = 0.3590 0.5329 0.3340 ( 2958 PWs) bands (ev): -5.0316 -5.0316 -4.3713 -4.3713 -4.3460 -4.3460 -4.3189 -4.3189 -3.7781 -3.7781 -2.3150 -2.3150 -2.1876 -2.1876 -2.1738 -2.1738 -2.1119 -2.1119 -2.0974 -2.0974 -1.6238 -1.6238 2.1414 2.1414 2.4471 2.4471 4.5841 4.5841 4.9866 4.9866 5.5270 5.5270 10.6628 10.6628 10.9987 10.9987 11.2940 11.2940 12.1200 12.1200 k = 0.3526 0.5440 0.3340 ( 2950 PWs) bands (ev): -5.0309 -5.0309 -4.3714 -4.3714 -4.3461 -4.3461 -4.3187 -4.3187 -3.7770 -3.7770 -2.3156 -2.3156 -2.1856 -2.1856 -2.1751 -2.1751 -2.1107 -2.1107 -2.0993 -2.0993 -1.6201 -1.6201 2.1824 2.1824 2.4096 2.4096 4.6249 4.6249 5.0037 5.0037 5.4251 5.4251 10.7479 10.7479 10.9985 10.9985 11.3215 11.3215 12.0426 12.0426 k = 0.3462 0.5551 0.3340 ( 2944 PWs) bands (ev): -5.0304 -5.0304 -4.3715 -4.3715 -4.3462 -4.3462 -4.3186 -4.3186 -3.7762 -3.7762 -2.3161 -2.3161 -2.1838 -2.1838 -2.1765 -2.1765 -2.1095 -2.1095 -2.1009 -2.1009 -1.6174 -1.6174 2.2223 2.2223 2.3721 2.3721 4.6617 4.6617 5.0207 5.0207 5.3394 5.3394 10.8193 10.8193 10.9925 10.9925 11.3446 11.3446 11.9786 11.9786 k = 0.3397 0.5662 0.3340 ( 2944 PWs) bands (ev): -5.0301 -5.0301 -4.3715 -4.3715 -4.3462 -4.3462 -4.3185 -4.3185 -3.7756 -3.7756 -2.3164 -2.3164 -2.1823 -2.1823 -2.1778 -2.1778 -2.1084 -2.1084 -2.1022 -2.1022 -1.6157 -1.6157 2.2604 2.2604 2.3358 2.3358 4.6897 4.6897 5.0314 5.0314 5.2810 5.2810 10.8728 10.8728 10.9808 10.9808 11.3598 11.3598 11.9363 11.9363 k = 0.3333 0.5774 0.3340 ( 2940 PWs) bands (ev): -5.0300 -5.0300 -4.3715 -4.3715 -4.3462 -4.3462 -4.3185 -4.3185 -3.7754 -3.7754 -2.3165 -2.3165 -2.1816 -2.1816 -2.1784 -2.1784 -2.1080 -2.1080 -2.1027 -2.1027 -1.6151 -1.6151 2.2879 2.2879 2.3090 2.3090 4.7012 4.7012 5.0331 5.0331 5.2613 5.2613 10.8962 10.8962 10.9720 10.9720 11.3648 11.3648 11.9216 11.9216 k = 0.3333 0.5774 0.3340 ( 2940 PWs) bands (ev): -5.0300 -5.0300 -4.3715 -4.3715 -4.3462 -4.3462 -4.3185 -4.3185 -3.7754 -3.7754 -2.3165 -2.3165 -2.1816 -2.1816 -2.1784 -2.1784 -2.1080 -2.1080 -2.1027 -2.1027 -1.6151 -1.6151 2.2879 2.2879 2.3090 2.3090 4.7012 4.7012 5.0331 5.0331 5.2613 5.2613 10.8962 10.8962 10.9720 10.9720 11.3648 11.3648 11.9216 11.9216 k = 0.3269 0.5662 0.3340 ( 2948 PWs) bands (ev): -5.0301 -5.0301 -4.3715 -4.3715 -4.3462 -4.3462 -4.3185 -4.3185 -3.7757 -3.7757 -2.3164 -2.3164 -2.1822 -2.1822 -2.1778 -2.1778 -2.1084 -2.1084 -2.1023 -2.1023 -1.6157 -1.6157 2.2626 2.2626 2.3334 2.3334 4.6879 4.6879 5.0376 5.0376 5.2769 5.2769 10.8727 10.8727 10.9805 10.9805 11.3610 11.3610 11.9354 11.9354 k = 0.3205 0.5551 0.3340 ( 2948 PWs) bands (ev): -5.0304 -5.0304 -4.3715 -4.3715 -4.3461 -4.3461 -4.3186 -4.3186 -3.7763 -3.7763 -2.3161 -2.3161 -2.1835 -2.1835 -2.1768 -2.1768 -2.1094 -2.1094 -2.1012 -2.1012 -1.6176 -1.6176 2.2315 2.2315 2.3619 2.3619 4.6509 4.6509 5.0580 5.0580 5.3145 5.3145 10.8188 10.8188 10.9897 10.9897 11.3533 11.3533 11.9724 11.9724 k = 0.3141 0.5440 0.3340 ( 2956 PWs) bands (ev): -5.0309 -5.0309 -4.3714 -4.3714 -4.3460 -4.3460 -4.3187 -4.3187 -3.7775 -3.7775 -2.3156 -2.3156 -2.1848 -2.1848 -2.1758 -2.1758 -2.1105 -2.1105 -2.0998 -2.0998 -1.6208 -1.6208 2.2025 2.2025 2.3855 2.3855 4.6008 4.6008 5.0938 5.0938 5.3648 5.3648 10.7481 10.7481 10.9880 10.9880 11.3466 11.3466 12.0258 12.0258 k = 0.3077 0.5329 0.3340 ( 2960 PWs) bands (ev): -5.0316 -5.0316 -4.3713 -4.3713 -4.3459 -4.3459 -4.3189 -4.3189 -3.7793 -3.7793 -2.3149 -2.3149 -2.1861 -2.1861 -2.1750 -2.1750 -2.1116 -2.1116 -2.0985 -2.0985 -1.6254 -1.6254 2.1766 2.1766 2.4027 2.4027 4.5479 4.5479 5.1398 5.1398 5.4235 5.4235 10.6661 10.6661 10.9731 10.9731 11.3442 11.3442 12.0892 12.0892 k = 0.3013 0.5218 0.3340 ( 2960 PWs) bands (ev): -5.0324 -5.0324 -4.3712 -4.3712 -4.3457 -4.3457 -4.3192 -4.3192 -3.7817 -3.7817 -2.3140 -2.3140 -2.1874 -2.1874 -2.1744 -2.1744 -2.1126 -2.1126 -2.0972 -2.0972 -1.6313 -1.6313 2.1542 2.1542 2.4121 2.4121 4.4993 4.4993 5.1920 5.1920 5.4882 5.4882 10.5769 10.5769 10.9449 10.9449 11.3472 11.3472 12.1584 12.1584 k = 0.2949 0.5107 0.3340 ( 2964 PWs) bands (ev): -5.0335 -5.0335 -4.3710 -4.3710 -4.3454 -4.3454 -4.3195 -4.3195 -3.7848 -3.7848 -2.3129 -2.3129 -2.1886 -2.1886 -2.1740 -2.1740 -2.1135 -2.1135 -2.0960 -2.0960 -1.6387 -1.6387 2.1357 2.1357 2.4128 2.4128 4.4592 4.4592 5.2480 5.2480 5.5580 5.5580 10.4835 10.4835 10.9047 10.9047 11.3556 11.3556 12.2302 12.2302 k = 0.2885 0.4996 0.3340 ( 2968 PWs) bands (ev): -5.0347 -5.0347 -4.3709 -4.3709 -4.3451 -4.3451 -4.3198 -4.3198 -3.7887 -3.7887 -2.3116 -2.3116 -2.1896 -2.1896 -2.1738 -2.1738 -2.1143 -2.1143 -2.0948 -2.0948 -1.6475 -1.6475 2.1213 2.1213 2.4037 2.4037 4.4300 4.4300 5.3064 5.3064 5.6319 5.6319 10.3880 10.3880 10.8543 10.8543 11.3686 11.3686 12.3026 12.3026 k = 0.2821 0.4885 0.3340 ( 2964 PWs) bands (ev): -5.0360 -5.0360 -4.3707 -4.3707 -4.3448 -4.3448 -4.3202 -4.3202 -3.7933 -3.7933 -2.3102 -2.3102 -2.1906 -2.1906 -2.1737 -2.1737 -2.1151 -2.1151 -2.0938 -2.0938 -1.6577 -1.6577 2.1112 2.1112 2.3844 2.3844 4.4132 4.4132 5.3664 5.3664 5.7094 5.7094 10.2922 10.2922 10.7958 10.7958 11.3856 11.3856 12.3744 12.3744 k = 0.2756 0.4774 0.3340 ( 2960 PWs) bands (ev): -5.0375 -5.0375 -4.3704 -4.3704 -4.3444 -4.3444 -4.3206 -4.3206 -3.7987 -3.7987 -2.3085 -2.3085 -2.1915 -2.1915 -2.1739 -2.1739 -2.1159 -2.1159 -2.0929 -2.0929 -1.6692 -1.6692 2.1057 2.1057 2.3550 2.3550 4.4093 4.4093 5.4274 5.4274 5.7899 5.7899 10.1974 10.1974 10.7310 10.7310 11.4059 11.4059 12.4445 12.4445 k = 0.2692 0.4663 0.3340 ( 2964 PWs) bands (ev): -5.0391 -5.0391 -4.3702 -4.3702 -4.3440 -4.3440 -4.3211 -4.3211 -3.8050 -3.8050 -2.3067 -2.3067 -2.1924 -2.1924 -2.1743 -2.1743 -2.1166 -2.1166 -2.0922 -2.0922 -1.6820 -1.6820 2.1048 2.1048 2.3160 2.3160 4.4182 4.4182 5.4891 5.4891 5.8729 5.8729 10.1044 10.1044 10.6618 10.6618 11.4293 11.4293 12.5122 12.5122 k = 0.2628 0.4552 0.3340 ( 2972 PWs) bands (ev): -5.0408 -5.0408 -4.3700 -4.3700 -4.3435 -4.3435 -4.3217 -4.3217 -3.8122 -3.8122 -2.3047 -2.3047 -2.1931 -2.1931 -2.1747 -2.1747 -2.1174 -2.1174 -2.0916 -2.0916 -1.6960 -1.6960 2.1086 2.1086 2.2681 2.2681 4.4392 4.4392 5.5509 5.5509 5.9580 5.9580 10.0143 10.0143 10.5898 10.5898 11.4553 11.4553 12.5769 12.5769 k = 0.2564 0.4441 0.3340 ( 2972 PWs) bands (ev): -5.0426 -5.0426 -4.3697 -4.3697 -4.3430 -4.3430 -4.3222 -4.3222 -3.8203 -3.8203 -2.3026 -2.3026 -2.1939 -2.1939 -2.1753 -2.1753 -2.1182 -2.1182 -2.0911 -2.0911 -1.7111 -1.7111 2.1167 2.1167 2.2130 2.2130 4.4713 4.4713 5.6128 5.6128 6.0445 6.0445 9.9275 9.9275 10.5163 10.5163 11.4840 11.4840 12.6378 12.6378 k = 0.2500 0.4330 0.3340 ( 2972 PWs) bands (ev): -5.0445 -5.0445 -4.3694 -4.3694 -4.3425 -4.3425 -4.3228 -4.3228 -3.8293 -3.8293 -2.3003 -2.3003 -2.1946 -2.1946 -2.1760 -2.1760 -2.1190 -2.1190 -2.0907 -2.0907 -1.7271 -1.7271 2.1245 2.1245 2.1565 2.1565 4.5133 4.5133 5.6744 5.6744 6.1319 6.1319 9.8450 9.8450 10.4426 10.4426 11.5154 11.5154 12.6945 12.6945 k = 0.2436 0.4219 0.3340 ( 2968 PWs) bands (ev): -5.0464 -5.0464 -4.3691 -4.3691 -4.3419 -4.3419 -4.3234 -4.3234 -3.8393 -3.8393 -2.2979 -2.2979 -2.1952 -2.1952 -2.1767 -2.1767 -2.1200 -2.1200 -2.0905 -2.0905 -1.7440 -1.7440 2.0780 2.0780 2.1537 2.1537 4.5638 4.5638 5.7355 5.7355 6.2195 6.2195 9.7672 9.7672 10.3697 10.3697 11.5493 11.5493 12.7461 12.7461 k = 0.2372 0.4108 0.3340 ( 2968 PWs) bands (ev): -5.0484 -5.0484 -4.3688 -4.3688 -4.3414 -4.3414 -4.3240 -4.3240 -3.8502 -3.8502 -2.2953 -2.2953 -2.1960 -2.1960 -2.1773 -2.1773 -2.1210 -2.1210 -2.0904 -2.0904 -1.7617 -1.7617 2.0075 2.0075 2.1755 2.1755 4.6216 4.6216 5.7960 5.7960 6.3067 6.3067 9.6947 9.6947 10.2989 10.2989 11.5858 11.5858 12.7919 12.7919 k = 0.2308 0.3997 0.3340 ( 2968 PWs) bands (ev): -5.0504 -5.0504 -4.3685 -4.3685 -4.3408 -4.3408 -4.3246 -4.3246 -3.8620 -3.8620 -2.2927 -2.2927 -2.1967 -2.1967 -2.1780 -2.1780 -2.1221 -2.1221 -2.0904 -2.0904 -1.7799 -1.7799 1.9329 1.9329 2.2031 2.2031 4.6854 4.6854 5.8555 5.8555 6.3926 6.3926 9.6283 9.6283 10.2309 10.2309 11.6251 11.6251 12.8310 12.8310 k = 0.2244 0.3886 0.3340 ( 2974 PWs) bands (ev): -5.0525 -5.0525 -4.3682 -4.3682 -4.3403 -4.3403 -4.3253 -4.3253 -3.8747 -3.8747 -2.2900 -2.2900 -2.1976 -2.1976 -2.1785 -2.1785 -2.1233 -2.1233 -2.0906 -2.0906 -1.7985 -1.7985 1.8559 1.8559 2.2354 2.2354 4.7541 4.7541 5.9139 5.9139 6.4764 6.4764 9.5686 9.5686 10.1669 10.1669 11.6672 11.6672 12.8626 12.8626 k = 0.2179 0.3775 0.3340 ( 2970 PWs) bands (ev): -5.0545 -5.0545 -4.3679 -4.3679 -4.3398 -4.3398 -4.3258 -4.3258 -3.8883 -3.8883 -2.2872 -2.2872 -2.1986 -2.1986 -2.1790 -2.1790 -2.1247 -2.1247 -2.0909 -2.0909 -1.8174 -1.8174 1.7775 1.7775 2.2722 2.2722 4.8267 4.8267 5.9710 5.9710 6.5571 6.5571 9.5162 9.5162 10.1076 10.1076 11.7122 11.7122 12.8861 12.8861 k = 0.2115 0.3664 0.3340 ( 2970 PWs) bands (ev): -5.0566 -5.0566 -4.3677 -4.3677 -4.3393 -4.3393 -4.3264 -4.3264 -3.9028 -3.9028 -2.2845 -2.2845 -2.1997 -2.1997 -2.1792 -2.1792 -2.1261 -2.1261 -2.0914 -2.0914 -1.8365 -1.8365 1.6985 1.6985 2.3133 2.3133 4.9023 4.9023 6.0266 6.0266 6.6337 6.6337 9.4718 9.4718 10.0542 10.0542 11.7601 11.7601 12.9011 12.9011 k = 0.2051 0.3553 0.3340 ( 2966 PWs) bands (ev): -5.0586 -5.0586 -4.3674 -4.3674 -4.3389 -4.3389 -4.3269 -4.3269 -3.9181 -3.9181 -2.2816 -2.2816 -2.2010 -2.2010 -2.1794 -2.1794 -2.1276 -2.1276 -2.0920 -2.0920 -1.8556 -1.8556 1.6193 1.6193 2.3586 2.3586 4.9800 4.9800 6.0805 6.0805 6.7051 6.7051 9.4359 9.4359 10.0077 10.0077 11.8111 11.8111 12.9074 12.9074 k = 0.1987 0.3442 0.3340 ( 2968 PWs) bands (ev): -5.0606 -5.0606 -4.3671 -4.3671 -4.3386 -4.3386 -4.3273 -4.3273 -3.9341 -3.9341 -2.2789 -2.2789 -2.2024 -2.2024 -2.1793 -2.1793 -2.1292 -2.1292 -2.0928 -2.0928 -1.8746 -1.8746 1.5405 1.5405 2.4077 2.4077 5.0589 5.0589 6.1324 6.1324 6.7703 6.7703 9.4092 9.4092 9.9692 9.9692 11.8652 11.8652 12.9051 12.9051 k = 0.1923 0.3331 0.3340 ( 2968 PWs) bands (ev): -5.0626 -5.0626 -4.3669 -4.3669 -4.3385 -4.3385 -4.3276 -4.3276 -3.9508 -3.9508 -2.2762 -2.2762 -2.2040 -2.2040 -2.1791 -2.1791 -2.1309 -2.1309 -2.0937 -2.0937 -1.8933 -1.8933 1.4626 1.4626 2.4605 2.4605 5.1385 5.1385 6.1820 6.1820 6.8283 6.8283 9.3918 9.3918 9.9399 9.9399 11.9225 11.9225 12.8950 12.8950 k = 0.1859 0.3220 0.3340 ( 2968 PWs) bands (ev): -5.0646 -5.0646 -4.3667 -4.3667 -4.3385 -4.3385 -4.3277 -4.3277 -3.9681 -3.9681 -2.2735 -2.2735 -2.2056 -2.2056 -2.1788 -2.1788 -2.1325 -2.1325 -2.0948 -2.0948 -1.9117 -1.9117 1.3858 1.3858 2.5168 2.5168 5.2179 5.2179 6.2291 6.2291 6.8781 6.8781 9.3838 9.3838 9.9211 9.9211 11.9829 11.9829 12.8777 12.8777 k = 0.1795 0.3109 0.3340 ( 2968 PWs) bands (ev): -5.0665 -5.0665 -4.3665 -4.3665 -4.3386 -4.3386 -4.3277 -4.3277 -3.9860 -3.9860 -2.2711 -2.2711 -2.2074 -2.2074 -2.1784 -2.1784 -2.1342 -2.1342 -2.0961 -2.0961 -1.9295 -1.9295 1.3105 1.3105 2.5764 2.5764 5.2967 5.2967 6.2735 6.2735 6.9192 6.9192 9.3851 9.3851 9.9143 9.9143 12.0465 12.0465 12.8543 12.8543 k = 0.1731 0.2998 0.3340 ( 2964 PWs) bands (ev): -5.0684 -5.0684 -4.3663 -4.3663 -4.3389 -4.3389 -4.3275 -4.3275 -4.0044 -4.0044 -2.2688 -2.2688 -2.2092 -2.2092 -2.1779 -2.1779 -2.1358 -2.1358 -2.0975 -2.0975 -1.9468 -1.9468 1.2369 1.2369 2.6391 2.6391 5.3741 5.3741 6.3148 6.3148 6.9512 6.9512 9.3950 9.3950 9.9206 9.9206 12.1132 12.1132 12.8257 12.8257 k = 0.1667 0.2887 0.3340 ( 2960 PWs) bands (ev): -5.0702 -5.0702 -4.3661 -4.3661 -4.3394 -4.3394 -4.3272 -4.3272 -4.0231 -4.0231 -2.2667 -2.2667 -2.2110 -2.2110 -2.1772 -2.1772 -2.1373 -2.1373 -2.0992 -2.0992 -1.9633 -1.9633 1.1652 1.1652 2.7046 2.7046 5.4497 5.4497 6.3528 6.3528 6.9739 6.9739 9.4130 9.4130 9.9412 9.9412 12.1829 12.1829 12.7932 12.7932 k = 0.1603 0.2776 0.3340 ( 2964 PWs) bands (ev): -5.0720 -5.0720 -4.3660 -4.3660 -4.3400 -4.3400 -4.3268 -4.3268 -4.0421 -4.0421 -2.2650 -2.2650 -2.2129 -2.2129 -2.1766 -2.1766 -2.1387 -2.1387 -2.1011 -2.1011 -1.9791 -1.9791 1.0955 1.0955 2.7727 2.7727 5.5231 5.5231 6.3873 6.3873 6.9877 6.9877 9.4384 9.4384 9.9766 9.9766 12.2554 12.2554 12.7576 12.7576 k = 0.1538 0.2665 0.3340 ( 2968 PWs) bands (ev): -5.0737 -5.0737 -4.3659 -4.3659 -4.3406 -4.3406 -4.3263 -4.3263 -4.0613 -4.0613 -2.2636 -2.2636 -2.2148 -2.2148 -2.1759 -2.1759 -2.1400 -2.1400 -2.1033 -2.1033 -1.9939 -1.9939 1.0281 1.0281 2.8432 2.8432 5.5937 5.5937 6.4180 6.4180 6.9930 6.9930 9.4709 9.4709 10.0269 10.0269 12.3305 12.3305 12.7202 12.7202 k = 0.1474 0.2554 0.3340 ( 2960 PWs) bands (ev): -5.0753 -5.0753 -4.3659 -4.3659 -4.3414 -4.3414 -4.3258 -4.3258 -4.0806 -4.0806 -2.2626 -2.2626 -2.2166 -2.2166 -2.1752 -2.1752 -2.1411 -2.1411 -2.1058 -2.1058 -2.0077 -2.0077 0.9630 0.9630 2.9157 2.9157 5.6612 5.6612 6.4447 6.4447 6.9905 6.9905 9.5104 9.5104 10.0915 10.0915 12.4077 12.4077 12.6820 12.6820 k = 0.1410 0.2443 0.3340 ( 2956 PWs) bands (ev): -5.0769 -5.0769 -4.3658 -4.3658 -4.3422 -4.3422 -4.3252 -4.3252 -4.0999 -4.0999 -2.2620 -2.2620 -2.2184 -2.2184 -2.1746 -2.1746 -2.1420 -2.1420 -2.1085 -2.1085 -2.0203 -2.0203 0.9003 0.9003 2.9901 2.9901 5.7254 5.7254 6.4674 6.4674 6.9810 6.9810 9.5571 9.5571 10.1690 10.1690 12.4856 12.4856 12.6449 12.6449 k = 0.1346 0.2332 0.3340 ( 2964 PWs) bands (ev): -5.0784 -5.0784 -4.3658 -4.3658 -4.3430 -4.3430 -4.3247 -4.3247 -4.1192 -4.1192 -2.2619 -2.2619 -2.2202 -2.2202 -2.1740 -2.1740 -2.1427 -2.1427 -2.1115 -2.1115 -2.0318 -2.0318 0.8402 0.8402 3.0660 3.0660 5.7861 5.7861 6.4860 6.4860 6.9655 6.9655 9.6112 9.6112 10.2579 10.2579 12.5544 12.5544 12.6190 12.6190 k = 0.1282 0.2221 0.3340 ( 2964 PWs) bands (ev): -5.0798 -5.0798 -4.3659 -4.3659 -4.3439 -4.3439 -4.3241 -4.3241 -4.1382 -4.1382 -2.2623 -2.2623 -2.2219 -2.2219 -2.1736 -2.1736 -2.1431 -2.1431 -2.1149 -2.1149 -2.0421 -2.0421 0.7826 0.7826 3.1433 3.1433 5.8430 5.8430 6.5005 6.5005 6.9449 6.9449 9.6732 9.6732 10.3562 10.3562 12.5542 12.5542 12.6647 12.6647 k = 0.1218 0.2110 0.3340 ( 2952 PWs) bands (ev): -5.0812 -5.0812 -4.3659 -4.3659 -4.3447 -4.3447 -4.3235 -4.3235 -4.1569 -4.1569 -2.2632 -2.2632 -2.2235 -2.2235 -2.1733 -2.1733 -2.1434 -2.1434 -2.1183 -2.1183 -2.0510 -2.0510 0.7277 0.7277 3.2215 3.2215 5.8961 5.8961 6.5111 6.5111 6.9199 6.9199 9.7431 9.7431 10.4620 10.4620 12.5234 12.5234 12.7434 12.7434 k = 0.1154 0.1999 0.3340 ( 2944 PWs) bands (ev): -5.0825 -5.0825 -4.3660 -4.3660 -4.3456 -4.3456 -4.3229 -4.3229 -4.1752 -4.1752 -2.2646 -2.2646 -2.2251 -2.2251 -2.1733 -2.1733 -2.1435 -2.1435 -2.1218 -2.1218 -2.0588 -2.0588 0.6756 0.6756 3.3004 3.3004 5.9452 5.9452 6.5181 6.5181 6.8915 6.8915 9.8210 9.8210 10.5729 10.5729 12.4928 12.4928 12.8240 12.8240 k = 0.1090 0.1887 0.3340 ( 2936 PWs) bands (ev): -5.0837 -5.0837 -4.3662 -4.3662 -4.3465 -4.3465 -4.3223 -4.3223 -4.1930 -4.1930 -2.2664 -2.2664 -2.2266 -2.2266 -2.1736 -2.1736 -2.1436 -2.1436 -2.1250 -2.1250 -2.0653 -2.0653 0.6261 0.6261 3.3796 3.3796 5.9905 5.9905 6.5216 6.5216 6.8602 6.8602 9.9067 9.9067 10.6868 10.6868 12.4660 12.4660 12.9024 12.9024 k = 0.1026 0.1776 0.3340 ( 2944 PWs) bands (ev): -5.0849 -5.0849 -4.3664 -4.3664 -4.3473 -4.3473 -4.3218 -4.3218 -4.2102 -4.2102 -2.2686 -2.2686 -2.2282 -2.2282 -2.1742 -2.1742 -2.1439 -2.1439 -2.1275 -2.1275 -2.0709 -2.0709 0.5794 0.5794 3.4589 3.4589 6.0319 6.0319 6.5220 6.5220 6.8269 6.8269 9.9998 9.9998 10.8012 10.8012 12.4448 12.4448 12.9754 12.9754 k = 0.0962 0.1665 0.3340 ( 2946 PWs) bands (ev): -5.0860 -5.0860 -4.3667 -4.3667 -4.3482 -4.3482 -4.3213 -4.3213 -4.2268 -4.2268 -2.2711 -2.2711 -2.2297 -2.2297 -2.1753 -2.1753 -2.1445 -2.1445 -2.1291 -2.1291 -2.0756 -2.0756 0.5356 0.5356 3.5378 3.5378 6.0693 6.0693 6.5197 6.5197 6.7922 6.7922 10.0997 10.0997 10.9136 10.9136 12.4310 12.4310 13.0395 13.0395 k = 0.0897 0.1554 0.3340 ( 2946 PWs) bands (ev): -5.0871 -5.0871 -4.3670 -4.3670 -4.3490 -4.3490 -4.3208 -4.3208 -4.2425 -4.2425 -2.2739 -2.2739 -2.2312 -2.2312 -2.1767 -2.1767 -2.1454 -2.1454 -2.1297 -2.1297 -2.0796 -2.0796 0.4945 0.4945 3.6159 3.6159 6.1029 6.1029 6.5151 6.5151 6.7567 6.7567 10.2057 10.2057 11.0212 11.0212 12.4264 12.4264 13.0903 13.0903 k = 0.0833 0.1443 0.3340 ( 2940 PWs) bands (ev): -5.0880 -5.0880 -4.3674 -4.3674 -4.3498 -4.3498 -4.3204 -4.3204 -4.2574 -4.2574 -2.2769 -2.2769 -2.2327 -2.2327 -2.1786 -2.1786 -2.1465 -2.1465 -2.1295 -2.1295 -2.0830 -2.0830 0.4562 0.4562 3.6928 3.6928 6.1327 6.1327 6.5084 6.5084 6.7212 6.7212 10.3169 10.3169 11.1213 11.1213 12.4327 12.4327 13.1241 13.1241 k = 0.0769 0.1332 0.3340 ( 2946 PWs) bands (ev): -5.0889 -5.0889 -4.3679 -4.3679 -4.3505 -4.3505 -4.3200 -4.3200 -4.2713 -4.2713 -2.2801 -2.2801 -2.2341 -2.2341 -2.1807 -2.1807 -2.1475 -2.1475 -2.1286 -2.1286 -2.0859 -2.0859 0.4208 0.4208 3.7680 3.7680 6.1587 6.1587 6.5001 6.5001 6.6862 6.6862 10.4320 10.4320 11.2115 11.2115 12.4513 12.4513 13.1398 13.1398 k = 0.0705 0.1221 0.3340 ( 2942 PWs) bands (ev): -5.0898 -5.0898 -4.3686 -4.3686 -4.3512 -4.3512 -4.3197 -4.3197 -4.2841 -4.2841 -2.2833 -2.2833 -2.2355 -2.2355 -2.1830 -2.1830 -2.1483 -2.1483 -2.1275 -2.1275 -2.0883 -2.0883 0.3883 0.3883 3.8410 3.8410 6.1807 6.1807 6.4902 6.4902 6.6526 6.6526 10.5495 10.5495 11.2901 11.2901 12.4825 12.4825 13.1397 13.1397 k = 0.0641 0.1110 0.3340 ( 2942 PWs) bands (ev): -5.0906 -5.0906 -4.3694 -4.3694 -4.3518 -4.3518 -4.3196 -4.3196 -4.2957 -4.2957 -2.2865 -2.2865 -2.2369 -2.2369 -2.1853 -2.1853 -2.1488 -2.1488 -2.1262 -2.1262 -2.0905 -2.0905 0.3585 0.3585 3.9112 3.9112 6.1989 6.1989 6.4792 6.4792 6.6213 6.6213 10.6675 10.6675 11.3572 11.3572 12.5251 12.5251 13.1291 13.1291 k = 0.0577 0.0999 0.3340 ( 2956 PWs) bands (ev): -5.0913 -5.0913 -4.3704 -4.3704 -4.3524 -4.3524 -4.3199 -4.3199 -4.3057 -4.3057 -2.2896 -2.2896 -2.2382 -2.2382 -2.1876 -2.1876 -2.1491 -2.1491 -2.1248 -2.1248 -2.0923 -2.0923 0.3317 0.3317 3.9780 3.9780 6.2130 6.2130 6.4670 6.4670 6.5932 6.5932 10.7834 10.7834 11.4146 11.4146 12.5752 12.5752 13.1135 13.1135 k = 0.0513 0.0888 0.3340 ( 2958 PWs) bands (ev): -5.0919 -5.0919 -4.3717 -4.3717 -4.3528 -4.3528 -4.3216 -4.3216 -4.3131 -4.3131 -2.2925 -2.2925 -2.2393 -2.2393 -2.1897 -2.1897 -2.1493 -2.1493 -2.1235 -2.1235 -2.0938 -2.0938 0.3076 0.3076 4.0408 4.0408 6.2231 6.2231 6.4539 6.4539 6.5692 6.5692 10.8937 10.8937 11.4662 11.4662 12.6267 12.6267 13.0991 13.0991 k = 0.0449 0.0777 0.3340 ( 2958 PWs) bands (ev): -5.0925 -5.0925 -4.3732 -4.3732 -4.3532 -4.3532 -4.3265 -4.3265 -4.3159 -4.3159 -2.2953 -2.2953 -2.2404 -2.2404 -2.1916 -2.1916 -2.1493 -2.1493 -2.1223 -2.1223 -2.0951 -2.0951 0.2864 0.2864 4.0988 4.0988 6.2290 6.2290 6.4406 6.4406 6.5495 6.5495 10.9938 10.9938 11.5175 11.5175 12.6708 12.6708 13.0926 13.0926 k = 0.0385 0.0666 0.3340 ( 2958 PWs) bands (ev): -5.0930 -5.0930 -4.3749 -4.3749 -4.3534 -4.3534 -4.3323 -4.3323 -4.3165 -4.3165 -2.2978 -2.2978 -2.2414 -2.2414 -2.1933 -2.1933 -2.1493 -2.1493 -2.1213 -2.1213 -2.0962 -2.0962 0.2680 0.2680 4.1514 4.1514 6.2309 6.2309 6.4278 6.4278 6.5343 6.5343 11.0785 11.0785 11.5743 11.5743 12.6983 12.6983 13.1005 13.1005 k = 0.0321 0.0555 0.3340 ( 2962 PWs) bands (ev): -5.0934 -5.0934 -4.3768 -4.3768 -4.3536 -4.3536 -4.3373 -4.3373 -4.3166 -4.3166 -2.3000 -2.3000 -2.2422 -2.2422 -2.1948 -2.1948 -2.1492 -2.1492 -2.1204 -2.1204 -2.0970 -2.0970 0.2525 0.2525 4.1976 4.1976 6.2295 6.2295 6.4164 6.4164 6.5231 6.5231 11.1440 11.1440 11.6403 11.6403 12.7036 12.7036 13.1252 13.1252 k = 0.0256 0.0444 0.3340 ( 2962 PWs) bands (ev): -5.0937 -5.0937 -4.3788 -4.3788 -4.3535 -4.3535 -4.3413 -4.3413 -4.3166 -4.3166 -2.3018 -2.3018 -2.2429 -2.2429 -2.1959 -2.1959 -2.1491 -2.1491 -2.1197 -2.1197 -2.0976 -2.0976 0.2398 0.2398 4.2368 4.2368 6.2256 6.2256 6.4072 6.4072 6.5150 6.5150 11.1901 11.1901 11.7144 11.7144 12.6891 12.6891 13.1628 13.1628 k = 0.0192 0.0333 0.3340 ( 2970 PWs) bands (ev): -5.0940 -5.0940 -4.3806 -4.3806 -4.3534 -4.3534 -4.3443 -4.3443 -4.3166 -4.3166 -2.3033 -2.3033 -2.2435 -2.2435 -2.1969 -2.1969 -2.1490 -2.1490 -2.1191 -2.1191 -2.0981 -2.0981 0.2299 0.2299 4.2681 4.2681 6.2206 6.2206 6.4002 6.4002 6.5094 6.5094 11.2200 11.2200 11.7901 11.7901 12.6620 12.6620 13.2054 13.2054 k = 0.0128 0.0222 0.3340 ( 2998 PWs) bands (ev): -5.0942 -5.0942 -4.3820 -4.3820 -4.3532 -4.3532 -4.3465 -4.3465 -4.3166 -4.3166 -2.3044 -2.3044 -2.2439 -2.2439 -2.1975 -2.1975 -2.1490 -2.1490 -2.1188 -2.1188 -2.0984 -2.0984 0.2229 0.2229 4.2911 4.2911 6.2158 6.2158 6.3954 6.3954 6.5059 6.5059 11.2379 11.2379 11.8578 11.8578 12.6311 12.6311 13.2455 13.2455 k = 0.0064 0.0111 0.3340 ( 2998 PWs) bands (ev): -5.0943 -5.0943 -4.3829 -4.3829 -4.3530 -4.3530 -4.3478 -4.3478 -4.3165 -4.3165 -2.3051 -2.3051 -2.2441 -2.2441 -2.1979 -2.1979 -2.1489 -2.1489 -2.1185 -2.1185 -2.0986 -2.0986 0.2186 0.2186 4.3050 4.3050 6.2124 6.2124 6.3927 6.3927 6.5039 6.5039 11.2473 11.2473 11.9058 11.9058 12.6061 12.6061 13.2755 13.2755 k = 0.0000 0.0000 0.3340 ( 2988 PWs) bands (ev): -5.0943 -5.0943 -4.3832 -4.3832 -4.3528 -4.3528 -4.3483 -4.3483 -4.3165 -4.3165 -2.3053 -2.3053 -2.2442 -2.2442 -2.1980 -2.1980 -2.1489 -2.1489 -2.1184 -2.1184 -2.0986 -2.0986 0.2172 0.2172 4.3097 4.3097 6.2112 6.2112 6.3918 6.3918 6.5033 6.5033 11.2503 11.2503 11.9234 11.9234 12.5964 12.5964 13.2871 13.2871 k = 0.5000 0.2887 0.3340 ( 2972 PWs) bands (ev): -5.0584 -5.0584 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8012 -3.8012 -2.2848 -2.2848 -2.2200 -2.2200 -2.1955 -2.1955 -2.0750 -2.0750 -2.0690 -2.0690 -1.7473 -1.7473 1.5969 1.5969 2.7654 2.7654 4.0182 4.0182 5.6743 5.6743 7.5432 7.5432 8.4888 8.4888 10.7998 10.7998 10.9492 10.9492 12.1771 12.1771 k = 0.5000 0.2887 0.3211 ( 2972 PWs) bands (ev): -5.0584 -5.0584 -4.3671 -4.3671 -4.3484 -4.3484 -4.3210 -4.3210 -3.8012 -3.8012 -2.2848 -2.2848 -2.2200 -2.2200 -2.1953 -2.1953 -2.0778 -2.0778 -2.0663 -2.0663 -1.7476 -1.7476 1.5947 1.5947 2.7688 2.7688 4.0210 4.0210 5.6736 5.6736 7.5296 7.5296 8.5027 8.5027 10.7802 10.7802 10.9515 10.9515 12.1975 12.1975 k = 0.5000 0.2887 0.3083 ( 2964 PWs) bands (ev): -5.0583 -5.0583 -4.3670 -4.3670 -4.3484 -4.3484 -4.3208 -4.3208 -3.8015 -3.8015 -2.2849 -2.2849 -2.2198 -2.2198 -2.1949 -2.1949 -2.0824 -2.0824 -2.0620 -2.0620 -1.7484 -1.7484 1.5880 1.5880 2.7789 2.7789 4.0293 4.0293 5.6716 5.6716 7.4913 7.4913 8.5424 8.5424 10.7237 10.7237 10.9595 10.9595 12.2548 12.2548 k = 0.5000 0.2887 0.2954 ( 2966 PWs) bands (ev): -5.0581 -5.0581 -4.3669 -4.3669 -4.3484 -4.3484 -4.3207 -4.3207 -3.8020 -3.8020 -2.2849 -2.2849 -2.2196 -2.2196 -2.1942 -2.1942 -2.0873 -2.0873 -2.0576 -2.0576 -1.7498 -1.7498 1.5773 1.5773 2.7954 2.7954 4.0432 4.0432 5.6683 5.6683 7.4335 7.4335 8.6020 8.6020 10.6378 10.6378 10.9745 10.9745 12.3404 12.3404 k = 0.5000 0.2887 0.2826 ( 2964 PWs) bands (ev): -5.0579 -5.0579 -4.3668 -4.3668 -4.3484 -4.3484 -4.3205 -4.3205 -3.8027 -3.8027 -2.2850 -2.2850 -2.2193 -2.2193 -2.1932 -2.1932 -2.0922 -2.0922 -2.0533 -2.0533 -1.7517 -1.7517 1.5629 1.5629 2.8179 2.8179 4.0623 4.0623 5.6638 5.6638 7.3620 7.3620 8.6754 8.6754 10.5318 10.5318 10.9964 10.9964 12.4450 12.4450 k = 0.5000 0.2887 0.2697 ( 2960 PWs) bands (ev): -5.0576 -5.0576 -4.3666 -4.3666 -4.3484 -4.3484 -4.3202 -4.3202 -3.8035 -3.8035 -2.2851 -2.2851 -2.2190 -2.2190 -2.1921 -2.1921 -2.0970 -2.0970 -2.0492 -2.0492 -1.7540 -1.7540 1.5454 1.5454 2.8459 2.8459 4.0866 4.0866 5.6581 5.6581 7.2817 7.2817 8.7570 8.7570 10.4141 10.4141 11.0250 11.0250 12.5606 12.5606 k = 0.5000 0.2887 0.2569 ( 2964 PWs) bands (ev): -5.0572 -5.0572 -4.3665 -4.3665 -4.3482 -4.3482 -4.3199 -4.3199 -3.8045 -3.8045 -2.2852 -2.2852 -2.2186 -2.2186 -2.1907 -2.1907 -2.1018 -2.1018 -2.0453 -2.0453 -1.7569 -1.7569 1.5254 1.5254 2.8787 2.8787 4.1157 4.1157 5.6514 5.6514 7.1961 7.1961 8.8420 8.8420 10.2914 10.2914 11.0600 11.0600 12.6807 12.6807 k = 0.5000 0.2887 0.2441 ( 2960 PWs) bands (ev): -5.0568 -5.0568 -4.3664 -4.3664 -4.3480 -4.3480 -4.3196 -4.3196 -3.8056 -3.8056 -2.2853 -2.2853 -2.2181 -2.2181 -2.1892 -2.1892 -2.1064 -2.1064 -2.0417 -2.0417 -1.7600 -1.7600 1.5034 1.5034 2.9159 2.9159 4.1493 4.1493 5.6436 5.6436 7.1075 7.1075 8.9254 8.9254 10.1702 10.1702 11.1012 11.1012 12.7998 12.7998 k = 0.5000 0.2887 0.2312 ( 2964 PWs) bands (ev): -5.0563 -5.0563 -4.3664 -4.3664 -4.3477 -4.3477 -4.3192 -4.3192 -3.8069 -3.8069 -2.2853 -2.2853 -2.2176 -2.2176 -2.1876 -2.1876 -2.1107 -2.1107 -2.0384 -2.0384 -1.7636 -1.7636 1.4800 1.4800 2.9567 2.9567 4.1870 4.1870 5.6351 5.6351 7.0177 7.0177 9.0009 9.0009 10.0578 10.0578 11.1484 11.1484 12.9121 12.9121 k = 0.5000 0.2887 0.2184 ( 2968 PWs) bands (ev): -5.0558 -5.0558 -4.3665 -4.3665 -4.3472 -4.3472 -4.3189 -4.3189 -3.8082 -3.8082 -2.2854 -2.2854 -2.2170 -2.2170 -2.1861 -2.1861 -2.1147 -2.1147 -2.0354 -2.0354 -1.7674 -1.7674 1.4558 1.4558 3.0008 3.0008 4.2282 4.2282 5.6258 5.6258 6.9282 6.9282 9.0593 9.0593 9.9641 9.9641 11.2013 11.2013 13.0108 13.0108 k = 0.5000 0.2887 0.2055 ( 2964 PWs) bands (ev): -5.0552 -5.0552 -4.3666 -4.3666 -4.3466 -4.3466 -4.3185 -4.3185 -3.8097 -3.8097 -2.2854 -2.2854 -2.2164 -2.2164 -2.1846 -2.1846 -2.1183 -2.1183 -2.0328 -2.0328 -1.7714 -1.7714 1.4311 1.4311 3.0476 3.0476 4.2725 4.2725 5.6159 5.6159 6.8399 6.8399 9.0877 9.0877 9.9028 9.9028 11.2598 11.2598 13.0863 13.0863 k = 0.5000 0.2887 0.1927 ( 2966 PWs) bands (ev): -5.0546 -5.0546 -4.3668 -4.3668 -4.3459 -4.3459 -4.3182 -4.3182 -3.8113 -3.8113 -2.2853 -2.2853 -2.2158 -2.2158 -2.1833 -2.1833 -2.1214 -2.1214 -2.0306 -2.0306 -1.7755 -1.7755 1.4064 1.4064 3.0966 3.0966 4.3190 4.3190 5.6056 5.6056 6.7540 6.7540 9.0743 9.0743 9.8862 9.8862 11.3236 11.3236 13.1273 13.1273 k = 0.5000 0.2887 0.1798 ( 2970 PWs) bands (ev): -5.0540 -5.0540 -4.3671 -4.3671 -4.3450 -4.3450 -4.3180 -4.3180 -3.8128 -3.8128 -2.2852 -2.2852 -2.2152 -2.2152 -2.1823 -2.1823 -2.1238 -2.1238 -2.0288 -2.0288 -1.7798 -1.7798 1.3821 1.3821 3.1474 3.1474 4.3671 4.3671 5.5950 5.5950 6.6714 6.6714 9.0185 9.0185 9.9154 9.9154 11.3924 11.3924 13.1260 13.1260 k = 0.5000 0.2887 0.1670 ( 2974 PWs) bands (ev): -5.0534 -5.0534 -4.3674 -4.3674 -4.3440 -4.3440 -4.3178 -4.3178 -3.8145 -3.8145 -2.2851 -2.2851 -2.2145 -2.2145 -2.1818 -2.1818 -2.1255 -2.1255 -2.0274 -2.0274 -1.7840 -1.7840 1.3585 1.3585 3.1995 3.1995 4.4158 4.4158 5.5842 5.5842 6.5928 6.5928 8.9315 8.9315 9.9799 9.9799 11.4660 11.4660 13.0851 13.0851 k = 0.5000 0.2887 0.1541 ( 2970 PWs) bands (ev): -5.0528 -5.0528 -4.3678 -4.3678 -4.3429 -4.3429 -4.3176 -4.3176 -3.8161 -3.8161 -2.2850 -2.2850 -2.2137 -2.2137 -2.1817 -2.1817 -2.1265 -2.1265 -2.0265 -2.0265 -1.7881 -1.7881 1.3358 1.3358 3.2525 3.2525 4.4642 4.4642 5.5735 5.5735 6.5193 6.5193 8.8261 8.8261 10.0673 10.0673 11.5440 11.5440 13.0149 13.0149 k = 0.5000 0.2887 0.1413 ( 2966 PWs) bands (ev): -5.0522 -5.0522 -4.3682 -4.3682 -4.3417 -4.3417 -4.3175 -4.3175 -3.8177 -3.8177 -2.2848 -2.2848 -2.2130 -2.2130 -2.1821 -2.1821 -2.1266 -2.1266 -2.0260 -2.0260 -1.7921 -1.7921 1.3142 1.3142 3.3058 3.3058 4.5111 4.5111 5.5630 5.5630 6.4518 6.4518 8.7119 8.7119 10.1688 10.1688 11.6260 11.6260 12.9260 12.9260 k = 0.5000 0.2887 0.1285 ( 2968 PWs) bands (ev): -5.0516 -5.0516 -4.3686 -4.3686 -4.3404 -4.3404 -4.3174 -4.3174 -3.8193 -3.8193 -2.2845 -2.2845 -2.2122 -2.2122 -2.1831 -2.1831 -2.1260 -2.1260 -2.0259 -2.0259 -1.7959 -1.7959 1.2940 1.2940 3.3591 3.3591 4.5554 4.5554 5.5529 5.5529 6.3912 6.3912 8.5947 8.5947 10.2793 10.2793 11.7114 11.7114 12.8257 12.8257 k = 0.5000 0.2887 0.1156 ( 2968 PWs) bands (ev): -5.0510 -5.0510 -4.3691 -4.3691 -4.3391 -4.3391 -4.3174 -4.3174 -3.8208 -3.8208 -2.2843 -2.2843 -2.2113 -2.2113 -2.1844 -2.1844 -2.1247 -2.1247 -2.0262 -2.0262 -1.7994 -1.7994 1.2753 1.2753 3.4116 3.4116 4.5959 4.5959 5.5434 5.5434 6.3383 6.3383 8.4783 8.4783 10.3956 10.3956 11.7994 11.7994 12.7188 12.7188 k = 0.5000 0.2887 0.1028 ( 2958 PWs) bands (ev): -5.0505 -5.0505 -4.3695 -4.3695 -4.3379 -4.3379 -4.3175 -4.3175 -3.8221 -3.8221 -2.2841 -2.2841 -2.2104 -2.2104 -2.1860 -2.1860 -2.1230 -2.1230 -2.0268 -2.0268 -1.8026 -1.8026 1.2583 1.2583 3.4627 3.4627 4.6315 4.6315 5.5346 5.5346 6.2939 6.2939 8.3656 8.3656 10.5159 10.5159 11.8883 11.8883 12.6094 12.6094 k = 0.5000 0.2887 0.0899 ( 2960 PWs) bands (ev): -5.0500 -5.0500 -4.3699 -4.3699 -4.3366 -4.3366 -4.3176 -4.3176 -3.8234 -3.8234 -2.2838 -2.2838 -2.2095 -2.2095 -2.1879 -2.1879 -2.1209 -2.1209 -2.0277 -2.0277 -1.8056 -1.8056 1.2430 1.2430 3.5116 3.5116 4.6614 4.6614 5.5266 5.5266 6.2584 6.2584 8.2587 8.2587 10.6392 10.6392 11.9743 11.9743 12.5025 12.5025 k = 0.5000 0.2887 0.0771 ( 2964 PWs) bands (ev): -5.0496 -5.0496 -4.3702 -4.3702 -4.3354 -4.3354 -4.3178 -4.3178 -3.8246 -3.8246 -2.2836 -2.2836 -2.2085 -2.2085 -2.1898 -2.1898 -2.1187 -2.1187 -2.0289 -2.0289 -1.8081 -1.8081 1.2296 1.2296 3.5574 3.5574 4.6851 4.6851 5.5198 5.5198 6.2317 6.2317 8.1598 8.1598 10.7644 10.7644 12.0460 12.0460 12.4103 12.4103 k = 0.5000 0.2887 0.0642 ( 2960 PWs) bands (ev): -5.0492 -5.0492 -4.3705 -4.3705 -4.3343 -4.3343 -4.3180 -4.3180 -3.8256 -3.8256 -2.2834 -2.2834 -2.2074 -2.2074 -2.1918 -2.1918 -2.1164 -2.1164 -2.0301 -2.0301 -1.8103 -1.8103 1.2181 1.2181 3.5991 3.5991 4.7025 4.7025 5.5140 5.5140 6.2133 6.2133 8.0709 8.0709 10.8911 10.8911 12.0686 12.0686 12.3680 12.3680 k = 0.5000 0.2887 0.0514 ( 2964 PWs) bands (ev): -5.0489 -5.0489 -4.3708 -4.3708 -4.3333 -4.3333 -4.3183 -4.3183 -3.8265 -3.8265 -2.2832 -2.2832 -2.2063 -2.2063 -2.1938 -2.1938 -2.1143 -2.1143 -2.0314 -2.0314 -1.8121 -1.8121 1.2086 1.2086 3.6356 3.6356 4.7142 4.7142 5.5094 5.5094 6.2020 6.2020 7.9941 7.9941 11.0187 11.0187 12.0115 12.0115 12.4066 12.4066 k = 0.5000 0.2887 0.0385 ( 2968 PWs) bands (ev): -5.0486 -5.0486 -4.3710 -4.3710 -4.3325 -4.3325 -4.3185 -4.3185 -3.8272 -3.8272 -2.2830 -2.2830 -2.2051 -2.2051 -2.1957 -2.1957 -2.1124 -2.1124 -2.0326 -2.0326 -1.8135 -1.8135 1.2012 1.2012 3.6656 3.6656 4.7213 4.7213 5.5059 5.5059 6.1961 6.1961 7.9314 7.9314 11.1465 11.1465 11.9102 11.9102 12.4909 12.4909 k = 0.5000 0.2887 0.0257 ( 2966 PWs) bands (ev): -5.0484 -5.0484 -4.3712 -4.3712 -4.3318 -4.3318 -4.3187 -4.3187 -3.8277 -3.8277 -2.2829 -2.2829 -2.2038 -2.2038 -2.1975 -2.1975 -2.1110 -2.1110 -2.0335 -2.0335 -1.8145 -1.8145 1.1959 1.1959 3.6881 3.6881 4.7250 4.7250 5.5034 5.5034 6.1938 6.1938 7.8848 7.8848 11.2735 11.2735 11.7945 11.7945 12.5916 12.5916 k = 0.5000 0.2887 0.0128 ( 2966 PWs) bands (ev): -5.0483 -5.0483 -4.3713 -4.3713 -4.3314 -4.3314 -4.3188 -4.3188 -3.8279 -3.8279 -2.2829 -2.2829 -2.2024 -2.2024 -2.1993 -2.1993 -2.1101 -2.1101 -2.0341 -2.0341 -1.8150 -1.8150 1.1927 1.1927 3.7021 3.7021 4.7267 4.7267 5.5020 5.5020 6.1933 6.1933 7.8561 7.8561 11.3966 11.3966 11.6765 11.6765 12.6993 12.6993 k = 0.5000 0.2887-0.0000 ( 2966 PWs) bands (ev): -5.0482 -5.0482 -4.3713 -4.3713 -4.3313 -4.3313 -4.3189 -4.3189 -3.8280 -3.8280 -2.2828 -2.2828 -2.2010 -2.2010 -2.2008 -2.2008 -2.1098 -2.1098 -2.0343 -2.0343 -1.8152 -1.8152 1.1916 1.1916 3.7068 3.7068 4.7271 4.7271 5.5015 5.5015 6.1933 6.1933 7.8464 7.8464 11.4797 11.4797 11.5949 11.5949 12.8065 12.8065 k = 0.3333 0.5774-0.0000 ( 2982 PWs) bands (ev): -5.0579 -5.0579 -4.3388 -4.3388 -4.3345 -4.3345 -4.3171 -4.3171 -3.7706 -3.7706 -2.2275 -2.2275 -2.2196 -2.2196 -2.1914 -2.1914 -2.0834 -2.0834 -2.0668 -2.0668 -1.7623 -1.7623 1.9738 1.9738 2.0010 2.0010 5.1050 5.1050 6.4198 6.4198 6.5049 6.5049 8.6663 8.6663 8.8122 8.8122 9.3445 9.3445 13.5074 13.5074 k = 0.3333 0.5774 0.0128 ( 2982 PWs) bands (ev): -5.0578 -5.0578 -4.3389 -4.3389 -4.3346 -4.3346 -4.3171 -4.3171 -3.7706 -3.7706 -2.2274 -2.2274 -2.2198 -2.2198 -2.1916 -2.1916 -2.0835 -2.0835 -2.0669 -2.0669 -1.7616 -1.7616 1.9747 1.9747 2.0019 2.0019 5.1033 5.1033 6.4118 6.4118 6.4984 6.4984 8.6766 8.6766 8.8182 8.8182 9.3520 9.3520 13.5067 13.5067 k = 0.3333 0.5774 0.0257 ( 2976 PWs) bands (ev): -5.0575 -5.0575 -4.3389 -4.3389 -4.3349 -4.3349 -4.3172 -4.3172 -3.7707 -3.7707 -2.2270 -2.2270 -2.2207 -2.2207 -2.1920 -2.1920 -2.0837 -2.0837 -2.0672 -2.0672 -1.7597 -1.7597 1.9776 1.9776 2.0048 2.0048 5.0982 5.0982 6.3882 6.3882 6.4791 6.4791 8.7069 8.7069 8.8359 8.8359 9.3743 9.3743 13.5043 13.5043 k = 0.3333 0.5774 0.0385 ( 2973 PWs) bands (ev): -5.0571 -5.0571 -4.3391 -4.3391 -4.3355 -4.3355 -4.3172 -4.3172 -3.7708 -3.7708 -2.2264 -2.2264 -2.2222 -2.2222 -2.1926 -2.1926 -2.0840 -2.0840 -2.0677 -2.0677 -1.7564 -1.7564 1.9823 1.9823 2.0095 2.0095 5.0898 5.0898 6.3504 6.3504 6.4480 6.4480 8.7558 8.7558 8.8649 8.8649 9.4109 9.4109 13.5003 13.5003 k = 0.3333 0.5774 0.0514 ( 2967 PWs) bands (ev): -5.0564 -5.0564 -4.3392 -4.3392 -4.3363 -4.3363 -4.3173 -4.3173 -3.7709 -3.7709 -2.2255 -2.2255 -2.2244 -2.2244 -2.1932 -2.1932 -2.0844 -2.0844 -2.0685 -2.0685 -1.7521 -1.7521 1.9888 1.9888 2.0161 2.0161 5.0783 5.0783 6.3002 6.3002 6.4062 6.4062 8.8215 8.8215 8.9043 8.9043 9.4611 9.4611 13.4944 13.4944 k = 0.3333 0.5774 0.0642 ( 2967 PWs) bands (ev): -5.0556 -5.0556 -4.3395 -4.3395 -4.3374 -4.3374 -4.3174 -4.3174 -3.7711 -3.7711 -2.2274 -2.2274 -2.2244 -2.2244 -2.1937 -2.1937 -2.0850 -2.0850 -2.0694 -2.0694 -1.7467 -1.7467 1.9972 1.9972 2.0244 2.0244 5.0639 5.0639 6.2400 6.2400 6.3554 6.3554 8.9016 8.9016 8.9532 8.9532 9.5240 9.5240 13.4863 13.4863 k = 0.3333 0.5774 0.0771 ( 2967 PWs) bands (ev): -5.0546 -5.0546 -4.3398 -4.3398 -4.3386 -4.3386 -4.3176 -4.3176 -3.7712 -3.7712 -2.2312 -2.2312 -2.2231 -2.2231 -2.1940 -2.1940 -2.0857 -2.0857 -2.0706 -2.0706 -1.7403 -1.7403 2.0072 2.0072 2.0345 2.0345 5.0471 5.0471 6.1718 6.1718 6.2971 6.2971 8.9939 8.9939 9.0107 9.0107 9.5983 9.5983 13.4758 13.4758 k = 0.3333 0.5774 0.0899 ( 2967 PWs) bands (ev): -5.0534 -5.0534 -4.3401 -4.3401 -4.3401 -4.3401 -4.3177 -4.3177 -3.7715 -3.7715 -2.2357 -2.2357 -2.2215 -2.2215 -2.1940 -2.1940 -2.0864 -2.0864 -2.0719 -2.0719 -1.7332 -1.7332 2.0189 2.0189 2.0461 2.0461 5.0280 5.0280 6.0978 6.0978 6.2329 6.2329 9.0762 9.0762 9.0963 9.0963 9.6829 9.6829 13.4622 13.4622 k = 0.3333 0.5774 0.1028 ( 2961 PWs) bands (ev): -5.0521 -5.0521 -4.3418 -4.3418 -4.3404 -4.3404 -4.3178 -4.3178 -3.7717 -3.7717 -2.2407 -2.2407 -2.2197 -2.2197 -2.1937 -2.1937 -2.0873 -2.0873 -2.0735 -2.0735 -1.7254 -1.7254 2.0321 2.0321 2.0592 2.0592 5.0071 5.0071 6.0197 6.0197 6.1644 6.1644 9.1489 9.1489 9.2067 9.2067 9.7761 9.7761 13.4446 13.4446 k = 0.3333 0.5774 0.1156 ( 2952 PWs) bands (ev): -5.0507 -5.0507 -4.3436 -4.3436 -4.3408 -4.3408 -4.3179 -4.3179 -3.7720 -3.7720 -2.2463 -2.2463 -2.2178 -2.2178 -2.1933 -2.1933 -2.0882 -2.0882 -2.0752 -2.0752 -1.7172 -1.7172 2.0467 2.0467 2.0737 2.0737 4.9848 4.9848 5.9391 5.9391 6.0930 6.0930 9.2283 9.2283 9.3236 9.3236 9.8767 9.8767 13.4221 13.4221 k = 0.3333 0.5774 0.1285 ( 2958 PWs) bands (ev): -5.0492 -5.0492 -4.3456 -4.3456 -4.3412 -4.3412 -4.3180 -4.3180 -3.7722 -3.7722 -2.2522 -2.2522 -2.2157 -2.2157 -2.1926 -2.1926 -2.0892 -2.0892 -2.0771 -2.0771 -1.7086 -1.7086 2.0625 2.0625 2.0893 2.0893 4.9614 4.9614 5.8574 5.8574 6.0198 6.0198 9.3139 9.3139 9.4454 9.4454 9.9832 9.9832 13.3929 13.3929 k = 0.3333 0.5774 0.1413 ( 2955 PWs) bands (ev): -5.0476 -5.0476 -4.3477 -4.3477 -4.3416 -4.3416 -4.3181 -4.3181 -3.7725 -3.7725 -2.2582 -2.2582 -2.2134 -2.2134 -2.1917 -2.1917 -2.0902 -2.0902 -2.0791 -2.0791 -1.6998 -1.6998 2.0793 2.0793 2.1060 2.1060 4.9374 4.9374 5.7757 5.7757 5.9461 5.9461 9.4051 9.4051 9.5707 9.5707 10.0943 10.0943 13.3548 13.3548 k = 0.3333 0.5774 0.1541 ( 2961 PWs) bands (ev): -5.0460 -5.0460 -4.3499 -4.3499 -4.3421 -4.3421 -4.3181 -4.3181 -3.7728 -3.7728 -2.2644 -2.2644 -2.2109 -2.2109 -2.1908 -2.1908 -2.0913 -2.0913 -2.0813 -2.0813 -1.6910 -1.6910 2.0971 2.0971 2.1236 2.1236 4.9131 4.9131 5.6950 5.6950 5.8727 5.8727 9.5017 9.5017 9.6982 9.6982 10.2086 10.2086 13.3054 13.3054 k = 0.3333 0.5774 0.1670 ( 2961 PWs) bands (ev): -5.0443 -5.0443 -4.3521 -4.3521 -4.3425 -4.3425 -4.3182 -4.3182 -3.7731 -3.7731 -2.2705 -2.2705 -2.2084 -2.2084 -2.1897 -2.1897 -2.0924 -2.0924 -2.0835 -2.0835 -1.6822 -1.6822 2.1155 2.1155 2.1417 2.1417 4.8888 4.8888 5.6161 5.6161 5.8006 5.8006 9.6032 9.6032 9.8269 9.8269 10.3248 10.3248 13.2418 13.2418 k = 0.3333 0.5774 0.1798 ( 2958 PWs) bands (ev): -5.0427 -5.0427 -4.3544 -4.3544 -4.3430 -4.3430 -4.3183 -4.3183 -3.7734 -3.7734 -2.2765 -2.2765 -2.2057 -2.2057 -2.1885 -2.1885 -2.0935 -2.0935 -2.0859 -2.0859 -1.6736 -1.6736 2.1344 2.1344 2.1602 2.1602 4.8650 4.8650 5.5398 5.5398 5.7306 5.7306 9.7090 9.7090 9.9555 9.9555 10.4416 10.4416 13.1625 13.1625 k = 0.3333 0.5774 0.1927 ( 2952 PWs) bands (ev): -5.0410 -5.0410 -4.3567 -4.3567 -4.3434 -4.3434 -4.3183 -4.3183 -3.7737 -3.7737 -2.2822 -2.2822 -2.2030 -2.2030 -2.1873 -2.1873 -2.0947 -2.0947 -2.0884 -2.0884 -1.6653 -1.6653 2.1534 2.1534 2.1789 2.1789 4.8419 4.8419 5.4667 5.4667 5.6633 5.6633 9.8188 9.8188 10.0829 10.0829 10.5578 10.5578 13.0676 13.0676 k = 0.3333 0.5774 0.2055 ( 2952 PWs) bands (ev): -5.0393 -5.0393 -4.3589 -4.3589 -4.3438 -4.3438 -4.3183 -4.3183 -3.7739 -3.7739 -2.2877 -2.2877 -2.2002 -2.2002 -2.1861 -2.1861 -2.0958 -2.0958 -2.0908 -2.0908 -1.6573 -1.6573 2.1723 2.1723 2.1974 2.1974 4.8198 4.8198 5.3976 5.3976 5.5995 5.5995 9.9320 9.9320 10.2079 10.2079 10.6720 10.6720 12.9592 12.9592 k = 0.3333 0.5774 0.2184 ( 2970 PWs) bands (ev): -5.0378 -5.0378 -4.3610 -4.3610 -4.3443 -4.3443 -4.3184 -4.3184 -3.7742 -3.7742 -2.2929 -2.2929 -2.1975 -2.1975 -2.1849 -2.1849 -2.0969 -2.0969 -2.0934 -2.0934 -1.6499 -1.6499 2.1908 2.1908 2.2154 2.2154 4.7989 4.7989 5.3331 5.3331 5.5396 5.5396 10.0479 10.0479 10.3290 10.3290 10.7828 10.7828 12.8405 12.8405 k = 0.3333 0.5774 0.2312 ( 2958 PWs) bands (ev): -5.0363 -5.0363 -4.3630 -4.3630 -4.3446 -4.3446 -4.3184 -4.3184 -3.7745 -3.7745 -2.2976 -2.2976 -2.1948 -2.1948 -2.1837 -2.1837 -2.0980 -2.0980 -2.0958 -2.0958 -1.6430 -1.6430 2.2086 2.2086 2.2326 2.2326 4.7796 4.7796 5.2735 5.2735 5.4844 5.4844 10.1658 10.1658 10.4450 10.4450 10.8888 10.8888 12.7149 12.7149 k = 0.3333 0.5774 0.2441 ( 2958 PWs) bands (ev): -5.0349 -5.0349 -4.3649 -4.3649 -4.3450 -4.3450 -4.3184 -4.3184 -3.7747 -3.7747 -2.3019 -2.3019 -2.1922 -2.1922 -2.1826 -2.1826 -2.0990 -2.0990 -2.0982 -2.0982 -1.6367 -1.6367 2.2253 2.2253 2.2488 2.2488 4.7621 4.7621 5.2196 5.2196 5.4343 5.4343 10.2848 10.2848 10.5542 10.5542 10.9883 10.9883 12.5857 12.5857 k = 0.3333 0.5774 0.2569 ( 2964 PWs) bands (ev): -5.0337 -5.0337 -4.3666 -4.3666 -4.3453 -4.3453 -4.3185 -4.3185 -3.7749 -3.7749 -2.3057 -2.3057 -2.1897 -2.1897 -2.1816 -2.1816 -2.1005 -2.1005 -2.0999 -2.0999 -1.6312 -1.6312 2.2407 2.2407 2.2637 2.2637 4.7464 4.7464 5.1717 5.1717 5.3899 5.3899 10.4034 10.4034 10.6549 10.6549 11.0798 11.0798 12.4558 12.4558 k = 0.3333 0.5774 0.2697 ( 2967 PWs) bands (ev): -5.0326 -5.0326 -4.3680 -4.3680 -4.3456 -4.3456 -4.3185 -4.3185 -3.7750 -3.7750 -2.3089 -2.3089 -2.1875 -2.1875 -2.1807 -2.1807 -2.1026 -2.1026 -2.1007 -2.1007 -1.6263 -1.6263 2.2543 2.2543 2.2768 2.2768 4.7329 4.7329 5.1303 5.1303 5.3514 5.3514 10.5197 10.5197 10.7452 10.7452 11.1614 11.1614 12.3283 12.3283 k = 0.3333 0.5774 0.2826 ( 2961 PWs) bands (ev): -5.0317 -5.0317 -4.3693 -4.3693 -4.3458 -4.3458 -4.3185 -4.3185 -3.7752 -3.7752 -2.3116 -2.3116 -2.1855 -2.1855 -2.1799 -2.1799 -2.1044 -2.1044 -2.1014 -2.1014 -1.6223 -1.6223 2.2660 2.2660 2.2880 2.2880 4.7217 4.7217 5.0958 5.0958 5.3194 5.3194 10.6309 10.6309 10.8230 10.8230 11.2315 11.2315 12.2071 12.2071 k = 0.3333 0.5774 0.2954 ( 2946 PWs) bands (ev): -5.0309 -5.0309 -4.3702 -4.3702 -4.3460 -4.3460 -4.3185 -4.3185 -3.7753 -3.7753 -2.3137 -2.3137 -2.1838 -2.1838 -2.1792 -2.1792 -2.1059 -2.1059 -2.1020 -2.1020 -1.6192 -1.6192 2.2754 2.2754 2.2970 2.2970 4.7128 4.7128 5.0686 5.0686 5.2942 5.2942 10.7324 10.7324 10.8864 10.8864 11.2883 11.2883 12.0972 12.0972 k = 0.3333 0.5774 0.3083 ( 2946 PWs) bands (ev): -5.0304 -5.0304 -4.3709 -4.3709 -4.3461 -4.3461 -4.3185 -4.3185 -3.7754 -3.7754 -2.3152 -2.3152 -2.1826 -2.1826 -2.1788 -2.1788 -2.1070 -2.1070 -2.1024 -2.1024 -1.6169 -1.6169 2.2822 2.2822 2.3036 2.3036 4.7063 4.7063 5.0490 5.0490 5.2760 5.2760 10.8171 10.8171 10.9333 10.9333 11.3302 11.3302 12.0061 12.0061 k = 0.3333 0.5774 0.3211 ( 2946 PWs) bands (ev): -5.0301 -5.0301 -4.3714 -4.3714 -4.3462 -4.3462 -4.3185 -4.3185 -3.7754 -3.7754 -2.3162 -2.3162 -2.1819 -2.1819 -2.1785 -2.1785 -2.1078 -2.1078 -2.1027 -2.1027 -1.6155 -1.6155 2.2864 2.2864 2.3076 2.3076 4.7025 4.7025 5.0371 5.0371 5.2649 5.2649 10.8752 10.8752 10.9622 10.9622 11.3561 11.3561 11.9440 11.9440 k = 0.3333 0.5774 0.3340 ( 2940 PWs) bands (ev): -5.0300 -5.0300 -4.3715 -4.3715 -4.3462 -4.3462 -4.3185 -4.3185 -3.7754 -3.7754 -2.3165 -2.3165 -2.1816 -2.1816 -2.1784 -2.1784 -2.1080 -2.1080 -2.1027 -2.1027 -1.6151 -1.6151 2.2879 2.2879 2.3090 2.3090 4.7012 4.7012 5.0331 5.0331 5.2613 5.2613 10.8962 10.8962 10.9720 10.9720 11.3648 11.3648 11.9216 11.9216 Writing output data file Tl2S.save init_run : 0.53s CPU 0.68s WALL ( 1 calls) electrons : 77.06s CPU 79.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 77.06s CPU 79.45s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 333 calls) cegterg : 70.24s CPU 71.43s WALL ( 382 calls) Called by sum_band: Called by *egterg: h_psi : 39.80s CPU 40.67s WALL ( 6504 calls) s_psi : 2.13s CPU 2.19s WALL ( 6504 calls) g_psi : 0.10s CPU 0.12s WALL ( 5789 calls) cdiaghg : 26.58s CPU 26.87s WALL ( 6122 calls) cegterg:over : 2.50s CPU 2.55s WALL ( 5789 calls) cegterg:upda : 1.74s CPU 1.78s WALL ( 5789 calls) cegterg:last : 1.21s CPU 1.19s WALL ( 1048 calls) cdiaghg:chol : 1.47s CPU 1.43s WALL ( 6122 calls) cdiaghg:inve : 0.75s CPU 0.74s WALL ( 6122 calls) cdiaghg:para : 1.66s CPU 1.59s WALL ( 12244 calls) Called by h_psi: h_psi:vloc : 34.87s CPU 35.62s WALL ( 6504 calls) h_psi:vnl : 4.84s CPU 4.96s WALL ( 6504 calls) add_vuspsi : 2.65s CPU 2.69s WALL ( 6504 calls) General routines calbec : 2.16s CPU 2.25s WALL ( 6504 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.92s CPU 33.69s WALL ( 530448 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.17s CPU 0.14s WALL ( 666 calls) Parallel routines fft_scatter : 12.69s CPU 13.07s WALL ( 530471 calls) PWSCF : 1m28.54s CPU 2m26.96s WALL This run was terminated on: 21:19:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=