Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:25:36 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./Te2Pd.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 12 3 1627 296 49 Max 38 13 4 1636 325 56 Sum 1789 595 187 78221 14839 2499 bravais-lattice index = 14 lattice parameter (alat) = 7.6279 a.u. unit-cell volume = 488.1267 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.627879 celldm(2)= 1.000000 celldm(3)= 1.269962 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 1.269962 ) 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 0.787425 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Te 6.00 127.60000 Te( 1.00) Pd 10.00 106.42000 Pd( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 348 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0028736 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0028736 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0028736 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0028736 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0028736 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0028736 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0028736 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0028736 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0028736 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0028736 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0028736 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0028736 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0028736 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0028736 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028736 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0028736 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0028736 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0028736 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0028736 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0028736 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0028736 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0028736 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0028736 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0028736 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0028736 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0028736 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0028736 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0028736 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0028736 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028736 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0028736 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0028736 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0028736 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0028736 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0028736 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0028736 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0028736 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0028736 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0028736 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0028736 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0028736 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0028736 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0028736 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0028736 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028736 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028736 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0028736 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0028736 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0028736 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0028736 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0028736 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0028736 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0028736 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0028736 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0028736 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0028736 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0028736 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0028736 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028736 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0028736 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0028736 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0028736 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0028736 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0028736 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0028736 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0028736 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0028736 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0028736 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0028736 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0028736 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0028736 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028736 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028736 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0028736 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0028736 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0028736 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0028736 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0028736 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0028736 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0028736 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0028736 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0028736 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0028736 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0028736 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0028736 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028736 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0028736 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0028736 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0028736 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0028736 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0028736 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0028736 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0028736 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0028736 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0028736 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0028736 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0028736 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0028736 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028736 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0028736 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0028736 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0028736 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0028736 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0028736 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0028736 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0028736 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0028736 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0028736 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0028736 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0028736 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0028736 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028736 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0028736 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0028736 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0028736 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0028736 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0028736 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0028736 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0028736 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0028736 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0028736 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0028736 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0028736 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0028736 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 128) = ( 0.0000000 0.0000000 0.0127004), wk = 0.0028736 k( 129) = ( 0.0000000 0.0000000 0.0254008), wk = 0.0028736 k( 130) = ( 0.0000000 0.0000000 0.0381012), wk = 0.0028736 k( 131) = ( 0.0000000 0.0000000 0.0508016), wk = 0.0028736 k( 132) = ( 0.0000000 0.0000000 0.0635020), wk = 0.0028736 k( 133) = ( 0.0000000 0.0000000 0.0762025), wk = 0.0028736 k( 134) = ( 0.0000000 0.0000000 0.0889029), wk = 0.0028736 k( 135) = ( 0.0000000 0.0000000 0.1016033), wk = 0.0028736 k( 136) = ( 0.0000000 0.0000000 0.1143037), wk = 0.0028736 k( 137) = ( 0.0000000 0.0000000 0.1270041), wk = 0.0028736 k( 138) = ( 0.0000000 0.0000000 0.1397045), wk = 0.0028736 k( 139) = ( 0.0000000 0.0000000 0.1524049), wk = 0.0028736 k( 140) = ( 0.0000000 0.0000000 0.1651053), wk = 0.0028736 k( 141) = ( 0.0000000 0.0000000 0.1778057), wk = 0.0028736 k( 142) = ( 0.0000000 0.0000000 0.1905061), wk = 0.0028736 k( 143) = ( 0.0000000 0.0000000 0.2032066), wk = 0.0028736 k( 144) = ( 0.0000000 0.0000000 0.2159070), wk = 0.0028736 k( 145) = ( 0.0000000 0.0000000 0.2286074), wk = 0.0028736 k( 146) = ( 0.0000000 0.0000000 0.2413078), wk = 0.0028736 k( 147) = ( 0.0000000 0.0000000 0.2540082), wk = 0.0028736 k( 148) = ( 0.0000000 0.0000000 0.2667086), wk = 0.0028736 k( 149) = ( 0.0000000 0.0000000 0.2794090), wk = 0.0028736 k( 150) = ( 0.0000000 0.0000000 0.2921094), wk = 0.0028736 k( 151) = ( 0.0000000 0.0000000 0.3048098), wk = 0.0028736 k( 152) = ( 0.0000000 0.0000000 0.3175102), wk = 0.0028736 k( 153) = ( 0.0000000 0.0000000 0.3302106), wk = 0.0028736 k( 154) = ( 0.0000000 0.0000000 0.3429111), wk = 0.0028736 k( 155) = ( 0.0000000 0.0000000 0.3556115), wk = 0.0028736 k( 156) = ( 0.0000000 0.0000000 0.3683119), wk = 0.0028736 k( 157) = ( 0.0000000 0.0000000 0.3810123), wk = 0.0028736 k( 158) = ( 0.0000000 0.0000000 0.3937127), wk = 0.0028736 k( 159) = ( 0.0000000 0.0000000 0.3937127), wk = 0.0028736 k( 160) = ( 0.0111111 0.0064150 0.3937127), wk = 0.0028736 k( 161) = ( 0.0222222 0.0128300 0.3937127), wk = 0.0028736 k( 162) = ( 0.0333333 0.0192450 0.3937127), wk = 0.0028736 k( 163) = ( 0.0444444 0.0256600 0.3937127), wk = 0.0028736 k( 164) = ( 0.0555556 0.0320750 0.3937127), wk = 0.0028736 k( 165) = ( 0.0666667 0.0384900 0.3937127), wk = 0.0028736 k( 166) = ( 0.0777778 0.0449050 0.3937127), wk = 0.0028736 k( 167) = ( 0.0888889 0.0513200 0.3937127), wk = 0.0028736 k( 168) = ( 0.1000000 0.0577350 0.3937127), wk = 0.0028736 k( 169) = ( 0.1111111 0.0641500 0.3937127), wk = 0.0028736 k( 170) = ( 0.1222222 0.0705650 0.3937127), wk = 0.0028736 k( 171) = ( 0.1333333 0.0769800 0.3937127), wk = 0.0028736 k( 172) = ( 0.1444444 0.0833950 0.3937127), wk = 0.0028736 k( 173) = ( 0.1555556 0.0898100 0.3937127), wk = 0.0028736 k( 174) = ( 0.1666667 0.0962250 0.3937127), wk = 0.0028736 k( 175) = ( 0.1777778 0.1026400 0.3937127), wk = 0.0028736 k( 176) = ( 0.1888889 0.1090551 0.3937127), wk = 0.0028736 k( 177) = ( 0.2000000 0.1154701 0.3937127), wk = 0.0028736 k( 178) = ( 0.2111111 0.1218851 0.3937127), wk = 0.0028736 k( 179) = ( 0.2222222 0.1283001 0.3937127), wk = 0.0028736 k( 180) = ( 0.2333333 0.1347151 0.3937127), wk = 0.0028736 k( 181) = ( 0.2444444 0.1411301 0.3937127), wk = 0.0028736 k( 182) = ( 0.2555556 0.1475451 0.3937127), wk = 0.0028736 k( 183) = ( 0.2666667 0.1539601 0.3937127), wk = 0.0028736 k( 184) = ( 0.2777778 0.1603751 0.3937127), wk = 0.0028736 k( 185) = ( 0.2888889 0.1667901 0.3937127), wk = 0.0028736 k( 186) = ( 0.3000000 0.1732051 0.3937127), wk = 0.0028736 k( 187) = ( 0.3111111 0.1796201 0.3937127), wk = 0.0028736 k( 188) = ( 0.3222222 0.1860351 0.3937127), wk = 0.0028736 k( 189) = ( 0.3333333 0.1924501 0.3937127), wk = 0.0028736 k( 190) = ( 0.3444444 0.1988651 0.3937127), wk = 0.0028736 k( 191) = ( 0.3555556 0.2052801 0.3937127), wk = 0.0028736 k( 192) = ( 0.3666667 0.2116951 0.3937127), wk = 0.0028736 k( 193) = ( 0.3777778 0.2181101 0.3937127), wk = 0.0028736 k( 194) = ( 0.3888889 0.2245251 0.3937127), wk = 0.0028736 k( 195) = ( 0.4000000 0.2309401 0.3937127), wk = 0.0028736 k( 196) = ( 0.4111111 0.2373551 0.3937127), wk = 0.0028736 k( 197) = ( 0.4222222 0.2437701 0.3937127), wk = 0.0028736 k( 198) = ( 0.4333333 0.2501851 0.3937127), wk = 0.0028736 k( 199) = ( 0.4444444 0.2566001 0.3937127), wk = 0.0028736 k( 200) = ( 0.4555556 0.2630151 0.3937127), wk = 0.0028736 k( 201) = ( 0.4666667 0.2694301 0.3937127), wk = 0.0028736 k( 202) = ( 0.4777778 0.2758451 0.3937127), wk = 0.0028736 k( 203) = ( 0.4888889 0.2822601 0.3937127), wk = 0.0028736 k( 204) = ( 0.5000000 0.2886751 0.3937127), wk = 0.0028736 k( 205) = ( 0.5000000 0.2886751 0.3937127), wk = 0.0028736 k( 206) = ( 0.4935897 0.2997780 0.3937127), wk = 0.0028736 k( 207) = ( 0.4871795 0.3108809 0.3937127), wk = 0.0028736 k( 208) = ( 0.4807692 0.3219838 0.3937127), wk = 0.0028736 k( 209) = ( 0.4743590 0.3330867 0.3937127), wk = 0.0028736 k( 210) = ( 0.4679487 0.3441896 0.3937127), wk = 0.0028736 k( 211) = ( 0.4615385 0.3552925 0.3937127), wk = 0.0028736 k( 212) = ( 0.4551282 0.3663954 0.3937127), wk = 0.0028736 k( 213) = ( 0.4487179 0.3774983 0.3937127), wk = 0.0028736 k( 214) = ( 0.4423077 0.3886011 0.3937127), wk = 0.0028736 k( 215) = ( 0.4358974 0.3997040 0.3937127), wk = 0.0028736 k( 216) = ( 0.4294872 0.4108069 0.3937127), wk = 0.0028736 k( 217) = ( 0.4230769 0.4219098 0.3937127), wk = 0.0028736 k( 218) = ( 0.4166667 0.4330127 0.3937127), wk = 0.0028736 k( 219) = ( 0.4102564 0.4441156 0.3937127), wk = 0.0028736 k( 220) = ( 0.4038462 0.4552185 0.3937127), wk = 0.0028736 k( 221) = ( 0.3974359 0.4663214 0.3937127), wk = 0.0028736 k( 222) = ( 0.3910256 0.4774243 0.3937127), wk = 0.0028736 k( 223) = ( 0.3846154 0.4885271 0.3937127), wk = 0.0028736 k( 224) = ( 0.3782051 0.4996300 0.3937127), wk = 0.0028736 k( 225) = ( 0.3717949 0.5107329 0.3937127), wk = 0.0028736 k( 226) = ( 0.3653846 0.5218358 0.3937127), wk = 0.0028736 k( 227) = ( 0.3589744 0.5329387 0.3937127), wk = 0.0028736 k( 228) = ( 0.3525641 0.5440416 0.3937127), wk = 0.0028736 k( 229) = ( 0.3461538 0.5551445 0.3937127), wk = 0.0028736 k( 230) = ( 0.3397436 0.5662474 0.3937127), wk = 0.0028736 k( 231) = ( 0.3333333 0.5773503 0.3937127), wk = 0.0028736 k( 232) = ( 0.3333333 0.5773503 0.3937127), wk = 0.0028736 k( 233) = ( 0.3269231 0.5662474 0.3937127), wk = 0.0028736 k( 234) = ( 0.3205128 0.5551445 0.3937127), wk = 0.0028736 k( 235) = ( 0.3141026 0.5440416 0.3937127), wk = 0.0028736 k( 236) = ( 0.3076923 0.5329387 0.3937127), wk = 0.0028736 k( 237) = ( 0.3012821 0.5218358 0.3937127), wk = 0.0028736 k( 238) = ( 0.2948718 0.5107329 0.3937127), wk = 0.0028736 k( 239) = ( 0.2884615 0.4996300 0.3937127), wk = 0.0028736 k( 240) = ( 0.2820513 0.4885271 0.3937127), wk = 0.0028736 k( 241) = ( 0.2756410 0.4774243 0.3937127), wk = 0.0028736 k( 242) = ( 0.2692308 0.4663214 0.3937127), wk = 0.0028736 k( 243) = ( 0.2628205 0.4552185 0.3937127), wk = 0.0028736 k( 244) = ( 0.2564103 0.4441156 0.3937127), wk = 0.0028736 k( 245) = ( 0.2500000 0.4330127 0.3937127), wk = 0.0028736 k( 246) = ( 0.2435897 0.4219098 0.3937127), wk = 0.0028736 k( 247) = ( 0.2371795 0.4108069 0.3937127), wk = 0.0028736 k( 248) = ( 0.2307692 0.3997040 0.3937127), wk = 0.0028736 k( 249) = ( 0.2243590 0.3886011 0.3937127), wk = 0.0028736 k( 250) = ( 0.2179487 0.3774983 0.3937127), wk = 0.0028736 k( 251) = ( 0.2115385 0.3663954 0.3937127), wk = 0.0028736 k( 252) = ( 0.2051282 0.3552925 0.3937127), wk = 0.0028736 k( 253) = ( 0.1987180 0.3441896 0.3937127), wk = 0.0028736 k( 254) = ( 0.1923077 0.3330867 0.3937127), wk = 0.0028736 k( 255) = ( 0.1858974 0.3219838 0.3937127), wk = 0.0028736 k( 256) = ( 0.1794872 0.3108809 0.3937127), wk = 0.0028736 k( 257) = ( 0.1730769 0.2997780 0.3937127), wk = 0.0028736 k( 258) = ( 0.1666667 0.2886751 0.3937127), wk = 0.0028736 k( 259) = ( 0.1602564 0.2775722 0.3937127), wk = 0.0028736 k( 260) = ( 0.1538461 0.2664693 0.3937127), wk = 0.0028736 k( 261) = ( 0.1474359 0.2553665 0.3937127), wk = 0.0028736 k( 262) = ( 0.1410256 0.2442636 0.3937127), wk = 0.0028736 k( 263) = ( 0.1346154 0.2331607 0.3937127), wk = 0.0028736 k( 264) = ( 0.1282051 0.2220578 0.3937127), wk = 0.0028736 k( 265) = ( 0.1217949 0.2109549 0.3937127), wk = 0.0028736 k( 266) = ( 0.1153846 0.1998520 0.3937127), wk = 0.0028736 k( 267) = ( 0.1089744 0.1887491 0.3937127), wk = 0.0028736 k( 268) = ( 0.1025641 0.1776462 0.3937127), wk = 0.0028736 k( 269) = ( 0.0961538 0.1665434 0.3937127), wk = 0.0028736 k( 270) = ( 0.0897436 0.1554405 0.3937127), wk = 0.0028736 k( 271) = ( 0.0833333 0.1443376 0.3937127), wk = 0.0028736 k( 272) = ( 0.0769231 0.1332347 0.3937127), wk = 0.0028736 k( 273) = ( 0.0705128 0.1221318 0.3937127), wk = 0.0028736 k( 274) = ( 0.0641026 0.1110289 0.3937127), wk = 0.0028736 k( 275) = ( 0.0576923 0.0999260 0.3937127), wk = 0.0028736 k( 276) = ( 0.0512821 0.0888231 0.3937127), wk = 0.0028736 k( 277) = ( 0.0448718 0.0777202 0.3937127), wk = 0.0028736 k( 278) = ( 0.0384615 0.0666173 0.3937127), wk = 0.0028736 k( 279) = ( 0.0320513 0.0555144 0.3937127), wk = 0.0028736 k( 280) = ( 0.0256410 0.0444116 0.3937127), wk = 0.0028736 k( 281) = ( 0.0192308 0.0333087 0.3937127), wk = 0.0028736 k( 282) = ( 0.0128205 0.0222058 0.3937127), wk = 0.0028736 k( 283) = ( 0.0064103 0.0111029 0.3937127), wk = 0.0028736 k( 284) = ( 0.0000000 0.0000000 0.3937127), wk = 0.0028736 k( 285) = ( 0.5000000 0.2886751 0.3937127), wk = 0.0028736 k( 286) = ( 0.5000000 0.2886751 0.3810123), wk = 0.0028736 k( 287) = ( 0.5000000 0.2886751 0.3683119), wk = 0.0028736 k( 288) = ( 0.5000000 0.2886751 0.3556115), wk = 0.0028736 k( 289) = ( 0.5000000 0.2886751 0.3429111), wk = 0.0028736 k( 290) = ( 0.5000000 0.2886751 0.3302106), wk = 0.0028736 k( 291) = ( 0.5000000 0.2886751 0.3175102), wk = 0.0028736 k( 292) = ( 0.5000000 0.2886751 0.3048098), wk = 0.0028736 k( 293) = ( 0.5000000 0.2886751 0.2921094), wk = 0.0028736 k( 294) = ( 0.5000000 0.2886751 0.2794090), wk = 0.0028736 k( 295) = ( 0.5000000 0.2886751 0.2667086), wk = 0.0028736 k( 296) = ( 0.5000000 0.2886751 0.2540082), wk = 0.0028736 k( 297) = ( 0.5000000 0.2886751 0.2413078), wk = 0.0028736 k( 298) = ( 0.5000000 0.2886751 0.2286074), wk = 0.0028736 k( 299) = ( 0.5000000 0.2886751 0.2159070), wk = 0.0028736 k( 300) = ( 0.5000000 0.2886751 0.2032066), wk = 0.0028736 k( 301) = ( 0.5000000 0.2886751 0.1905061), wk = 0.0028736 k( 302) = ( 0.5000000 0.2886751 0.1778057), wk = 0.0028736 k( 303) = ( 0.5000000 0.2886751 0.1651053), wk = 0.0028736 k( 304) = ( 0.5000000 0.2886751 0.1524049), wk = 0.0028736 k( 305) = ( 0.5000000 0.2886751 0.1397045), wk = 0.0028736 k( 306) = ( 0.5000000 0.2886751 0.1270041), wk = 0.0028736 k( 307) = ( 0.5000000 0.2886751 0.1143037), wk = 0.0028736 k( 308) = ( 0.5000000 0.2886751 0.1016033), wk = 0.0028736 k( 309) = ( 0.5000000 0.2886751 0.0889029), wk = 0.0028736 k( 310) = ( 0.5000000 0.2886751 0.0762025), wk = 0.0028736 k( 311) = ( 0.5000000 0.2886751 0.0635020), wk = 0.0028736 k( 312) = ( 0.5000000 0.2886751 0.0508016), wk = 0.0028736 k( 313) = ( 0.5000000 0.2886751 0.0381012), wk = 0.0028736 k( 314) = ( 0.5000000 0.2886751 0.0254008), wk = 0.0028736 k( 315) = ( 0.5000000 0.2886751 0.0127004), wk = 0.0028736 k( 316) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028736 k( 317) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028736 k( 318) = ( 0.3333333 0.5773503 0.0127004), wk = 0.0028736 k( 319) = ( 0.3333333 0.5773503 0.0254008), wk = 0.0028736 k( 320) = ( 0.3333333 0.5773503 0.0381012), wk = 0.0028736 k( 321) = ( 0.3333333 0.5773503 0.0508016), wk = 0.0028736 k( 322) = ( 0.3333333 0.5773503 0.0635020), wk = 0.0028736 k( 323) = ( 0.3333333 0.5773503 0.0762025), wk = 0.0028736 k( 324) = ( 0.3333333 0.5773503 0.0889029), wk = 0.0028736 k( 325) = ( 0.3333333 0.5773503 0.1016033), wk = 0.0028736 k( 326) = ( 0.3333333 0.5773503 0.1143037), wk = 0.0028736 k( 327) = ( 0.3333333 0.5773503 0.1270041), wk = 0.0028736 k( 328) = ( 0.3333333 0.5773503 0.1397045), wk = 0.0028736 k( 329) = ( 0.3333333 0.5773503 0.1524049), wk = 0.0028736 k( 330) = ( 0.3333333 0.5773503 0.1651053), wk = 0.0028736 k( 331) = ( 0.3333333 0.5773503 0.1778057), wk = 0.0028736 k( 332) = ( 0.3333333 0.5773503 0.1905061), wk = 0.0028736 k( 333) = ( 0.3333333 0.5773503 0.2032066), wk = 0.0028736 k( 334) = ( 0.3333333 0.5773503 0.2159070), wk = 0.0028736 k( 335) = ( 0.3333333 0.5773503 0.2286074), wk = 0.0028736 k( 336) = ( 0.3333333 0.5773503 0.2413078), wk = 0.0028736 k( 337) = ( 0.3333333 0.5773503 0.2540082), wk = 0.0028736 k( 338) = ( 0.3333333 0.5773503 0.2667086), wk = 0.0028736 k( 339) = ( 0.3333333 0.5773503 0.2794090), wk = 0.0028736 k( 340) = ( 0.3333333 0.5773503 0.2921094), wk = 0.0028736 k( 341) = ( 0.3333333 0.5773503 0.3048098), wk = 0.0028736 k( 342) = ( 0.3333333 0.5773503 0.3175102), wk = 0.0028736 k( 343) = ( 0.3333333 0.5773503 0.3302106), wk = 0.0028736 k( 344) = ( 0.3333333 0.5773503 0.3429111), wk = 0.0028736 k( 345) = ( 0.3333333 0.5773503 0.3556115), wk = 0.0028736 k( 346) = ( 0.3333333 0.5773503 0.3683119), wk = 0.0028736 k( 347) = ( 0.3333333 0.5773503 0.3810123), wk = 0.0028736 k( 348) = ( 0.3333333 0.5773503 0.3937127), wk = 0.0028736 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0111111 -0.0000000 -0.0000000), wk = 0.0028736 k( 3) = ( 0.0222222 -0.0000000 -0.0000000), wk = 0.0028736 k( 4) = ( 0.0333333 0.0000000 -0.0000000), wk = 0.0028736 k( 5) = ( 0.0444444 -0.0000000 -0.0000000), wk = 0.0028736 k( 6) = ( 0.0555556 -0.0000000 -0.0000000), wk = 0.0028736 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0028736 k( 8) = ( 0.0777778 0.0000000 -0.0000000), wk = 0.0028736 k( 9) = ( 0.0888889 -0.0000000 -0.0000000), wk = 0.0028736 k( 10) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0028736 k( 11) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0028736 k( 12) = ( 0.1222222 -0.0000000 -0.0000000), wk = 0.0028736 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0028736 k( 14) = ( 0.1444444 0.0000000 -0.0000000), wk = 0.0028736 k( 15) = ( 0.1555556 0.0000000 -0.0000000), wk = 0.0028736 k( 16) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0028736 k( 17) = ( 0.1777778 -0.0000000 -0.0000000), wk = 0.0028736 k( 18) = ( 0.1888889 -0.0000000 -0.0000000), wk = 0.0028736 k( 19) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0028736 k( 20) = ( 0.2111111 0.0000000 -0.0000000), wk = 0.0028736 k( 21) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0028736 k( 22) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0028736 k( 23) = ( 0.2444444 -0.0000000 -0.0000000), wk = 0.0028736 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0028736 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0028736 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0028736 k( 27) = ( 0.2888889 -0.0000000 -0.0000000), wk = 0.0028736 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0028736 k( 29) = ( 0.3111111 -0.0000000 0.0000000), wk = 0.0028736 k( 30) = ( 0.3222222 0.0000000 -0.0000000), wk = 0.0028736 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0028736 k( 32) = ( 0.3444444 -0.0000000 0.0000000), wk = 0.0028736 k( 33) = ( 0.3555556 -0.0000000 -0.0000000), wk = 0.0028736 k( 34) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0028736 k( 35) = ( 0.3777778 -0.0000000 -0.0000000), wk = 0.0028736 k( 36) = ( 0.3888889 -0.0000000 -0.0000000), wk = 0.0028736 k( 37) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0028736 k( 38) = ( 0.4111111 -0.0000000 -0.0000000), wk = 0.0028736 k( 39) = ( 0.4222222 0.0000000 -0.0000000), wk = 0.0028736 k( 40) = ( 0.4333333 0.0000000 -0.0000000), wk = 0.0028736 k( 41) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0028736 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0028736 k( 43) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0028736 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0028736 k( 45) = ( 0.4888889 -0.0000000 0.0000000), wk = 0.0028736 k( 46) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028736 k( 47) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028736 k( 48) = ( 0.4935897 0.0128205 -0.0000000), wk = 0.0028736 k( 49) = ( 0.4871795 0.0256410 -0.0000000), wk = 0.0028736 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0028736 k( 51) = ( 0.4743590 0.0512820 0.0000000), wk = 0.0028736 k( 52) = ( 0.4679487 0.0641026 -0.0000000), wk = 0.0028736 k( 53) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0028736 k( 54) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0028736 k( 55) = ( 0.4487179 0.1025641 -0.0000000), wk = 0.0028736 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0028736 k( 57) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0028736 k( 58) = ( 0.4294872 0.1410256 -0.0000000), wk = 0.0028736 k( 59) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0028736 k( 60) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0028736 k( 61) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0028736 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0028736 k( 63) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0028736 k( 64) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0028736 k( 65) = ( 0.3846154 0.2307692 -0.0000000), wk = 0.0028736 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0028736 k( 67) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0028736 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0028736 k( 69) = ( 0.3589744 0.2820513 -0.0000000), wk = 0.0028736 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0028736 k( 71) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0028736 k( 72) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0028736 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028736 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028736 k( 75) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0028736 k( 76) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0028736 k( 77) = ( 0.3141026 0.3141026 -0.0000000), wk = 0.0028736 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0028736 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0028736 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0028736 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0028736 k( 82) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0028736 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0028736 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0028736 k( 85) = ( 0.2628205 0.2628205 -0.0000000), wk = 0.0028736 k( 86) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0028736 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028736 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0028736 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0028736 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028736 k( 91) = ( 0.2243590 0.2243590 0.0000000), wk = 0.0028736 k( 92) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0028736 k( 93) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0028736 k( 94) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0028736 k( 95) = ( 0.1987180 0.1987180 -0.0000000), wk = 0.0028736 k( 96) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0028736 k( 97) = ( 0.1858974 0.1858974 0.0000000), wk = 0.0028736 k( 98) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0028736 k( 99) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0028736 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028736 k( 101) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0028736 k( 102) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0028736 k( 103) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0028736 k( 104) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0028736 k( 105) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0028736 k( 106) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0028736 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0028736 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0028736 k( 109) = ( 0.1089744 0.1089744 0.0000000), wk = 0.0028736 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0028736 k( 111) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0028736 k( 112) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0028736 k( 113) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0028736 k( 114) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0028736 k( 115) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0028736 k( 116) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0028736 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0028736 k( 118) = ( 0.0512821 0.0512820 0.0000000), wk = 0.0028736 k( 119) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0028736 k( 120) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0028736 k( 121) = ( 0.0320513 0.0320513 -0.0000000), wk = 0.0028736 k( 122) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0028736 k( 123) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0028736 k( 124) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0028736 k( 125) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0028736 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 128) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0028736 k( 129) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0028736 k( 130) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0028736 k( 131) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0028736 k( 132) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0028736 k( 133) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0028736 k( 134) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0028736 k( 135) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0028736 k( 136) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0028736 k( 137) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0028736 k( 138) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0028736 k( 139) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0028736 k( 140) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0028736 k( 141) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0028736 k( 142) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0028736 k( 143) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0028736 k( 144) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0028736 k( 145) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0028736 k( 146) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0028736 k( 147) = ( 0.0000000 0.0000000 0.3225806), wk = 0.0028736 k( 148) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0028736 k( 149) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0028736 k( 150) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0028736 k( 151) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0028736 k( 152) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0028736 k( 153) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0028736 k( 154) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0028736 k( 155) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0028736 k( 156) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0028736 k( 157) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0028736 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 160) = ( 0.0111111 -0.0000000 0.5000000), wk = 0.0028736 k( 161) = ( 0.0222222 -0.0000000 0.5000000), wk = 0.0028736 k( 162) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0028736 k( 163) = ( 0.0444444 -0.0000000 0.5000000), wk = 0.0028736 k( 164) = ( 0.0555556 -0.0000000 0.5000000), wk = 0.0028736 k( 165) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0028736 k( 166) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0028736 k( 167) = ( 0.0888889 -0.0000000 0.5000000), wk = 0.0028736 k( 168) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0028736 k( 169) = ( 0.1111111 -0.0000000 0.5000000), wk = 0.0028736 k( 170) = ( 0.1222222 -0.0000000 0.5000000), wk = 0.0028736 k( 171) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0028736 k( 172) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0028736 k( 173) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0028736 k( 174) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0028736 k( 175) = ( 0.1777778 -0.0000000 0.5000000), wk = 0.0028736 k( 176) = ( 0.1888889 -0.0000000 0.5000000), wk = 0.0028736 k( 177) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0028736 k( 178) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0028736 k( 179) = ( 0.2222222 -0.0000000 0.5000000), wk = 0.0028736 k( 180) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0028736 k( 181) = ( 0.2444444 -0.0000000 0.5000000), wk = 0.0028736 k( 182) = ( 0.2555556 0.0000000 0.5000000), wk = 0.0028736 k( 183) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0028736 k( 184) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0028736 k( 185) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0028736 k( 186) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0028736 k( 187) = ( 0.3111111 -0.0000000 0.5000000), wk = 0.0028736 k( 188) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0028736 k( 189) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0028736 k( 190) = ( 0.3444444 -0.0000000 0.5000000), wk = 0.0028736 k( 191) = ( 0.3555556 -0.0000000 0.5000000), wk = 0.0028736 k( 192) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0028736 k( 193) = ( 0.3777778 -0.0000000 0.5000000), wk = 0.0028736 k( 194) = ( 0.3888889 -0.0000000 0.5000000), wk = 0.0028736 k( 195) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0028736 k( 196) = ( 0.4111111 -0.0000000 0.5000000), wk = 0.0028736 k( 197) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0028736 k( 198) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0028736 k( 199) = ( 0.4444444 -0.0000000 0.5000000), wk = 0.0028736 k( 200) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0028736 k( 201) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0028736 k( 202) = ( 0.4777778 -0.0000000 0.5000000), wk = 0.0028736 k( 203) = ( 0.4888889 -0.0000000 0.5000000), wk = 0.0028736 k( 204) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028736 k( 205) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028736 k( 206) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0028736 k( 207) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0028736 k( 208) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0028736 k( 209) = ( 0.4743590 0.0512820 0.5000000), wk = 0.0028736 k( 210) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0028736 k( 211) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0028736 k( 212) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0028736 k( 213) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0028736 k( 214) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0028736 k( 215) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0028736 k( 216) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0028736 k( 217) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0028736 k( 218) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028736 k( 219) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0028736 k( 220) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0028736 k( 221) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0028736 k( 222) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0028736 k( 223) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0028736 k( 224) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0028736 k( 225) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0028736 k( 226) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0028736 k( 227) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0028736 k( 228) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0028736 k( 229) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0028736 k( 230) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0028736 k( 231) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028736 k( 232) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028736 k( 233) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0028736 k( 234) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0028736 k( 235) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0028736 k( 236) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0028736 k( 237) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0028736 k( 238) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0028736 k( 239) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0028736 k( 240) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0028736 k( 241) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0028736 k( 242) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0028736 k( 243) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0028736 k( 244) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0028736 k( 245) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028736 k( 246) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0028736 k( 247) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0028736 k( 248) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0028736 k( 249) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0028736 k( 250) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0028736 k( 251) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0028736 k( 252) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0028736 k( 253) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0028736 k( 254) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0028736 k( 255) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0028736 k( 256) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0028736 k( 257) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0028736 k( 258) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028736 k( 259) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0028736 k( 260) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0028736 k( 261) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0028736 k( 262) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0028736 k( 263) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0028736 k( 264) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0028736 k( 265) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0028736 k( 266) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0028736 k( 267) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0028736 k( 268) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0028736 k( 269) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0028736 k( 270) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0028736 k( 271) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028736 k( 272) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0028736 k( 273) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0028736 k( 274) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0028736 k( 275) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0028736 k( 276) = ( 0.0512821 0.0512820 0.5000000), wk = 0.0028736 k( 277) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0028736 k( 278) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0028736 k( 279) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0028736 k( 280) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0028736 k( 281) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0028736 k( 282) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0028736 k( 283) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0028736 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 285) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028736 k( 286) = ( 0.5000000 -0.0000000 0.4838710), wk = 0.0028736 k( 287) = ( 0.5000000 -0.0000000 0.4677419), wk = 0.0028736 k( 288) = ( 0.5000000 -0.0000000 0.4516129), wk = 0.0028736 k( 289) = ( 0.5000000 -0.0000000 0.4354839), wk = 0.0028736 k( 290) = ( 0.5000000 -0.0000000 0.4193548), wk = 0.0028736 k( 291) = ( 0.5000000 -0.0000000 0.4032258), wk = 0.0028736 k( 292) = ( 0.5000000 -0.0000000 0.3870968), wk = 0.0028736 k( 293) = ( 0.5000000 -0.0000000 0.3709677), wk = 0.0028736 k( 294) = ( 0.5000000 -0.0000000 0.3548387), wk = 0.0028736 k( 295) = ( 0.5000000 -0.0000000 0.3387097), wk = 0.0028736 k( 296) = ( 0.5000000 -0.0000000 0.3225806), wk = 0.0028736 k( 297) = ( 0.5000000 -0.0000000 0.3064516), wk = 0.0028736 k( 298) = ( 0.5000000 -0.0000000 0.2903226), wk = 0.0028736 k( 299) = ( 0.5000000 -0.0000000 0.2741935), wk = 0.0028736 k( 300) = ( 0.5000000 -0.0000000 0.2580645), wk = 0.0028736 k( 301) = ( 0.5000000 -0.0000000 0.2419355), wk = 0.0028736 k( 302) = ( 0.5000000 -0.0000000 0.2258064), wk = 0.0028736 k( 303) = ( 0.5000000 -0.0000000 0.2096774), wk = 0.0028736 k( 304) = ( 0.5000000 -0.0000000 0.1935484), wk = 0.0028736 k( 305) = ( 0.5000000 -0.0000000 0.1774194), wk = 0.0028736 k( 306) = ( 0.5000000 -0.0000000 0.1612903), wk = 0.0028736 k( 307) = ( 0.5000000 -0.0000000 0.1451613), wk = 0.0028736 k( 308) = ( 0.5000000 -0.0000000 0.1290323), wk = 0.0028736 k( 309) = ( 0.5000000 -0.0000000 0.1129032), wk = 0.0028736 k( 310) = ( 0.5000000 -0.0000000 0.0967742), wk = 0.0028736 k( 311) = ( 0.5000000 -0.0000000 0.0806452), wk = 0.0028736 k( 312) = ( 0.5000000 -0.0000000 0.0645161), wk = 0.0028736 k( 313) = ( 0.5000000 -0.0000000 0.0483871), wk = 0.0028736 k( 314) = ( 0.5000000 -0.0000000 0.0322581), wk = 0.0028736 k( 315) = ( 0.5000000 -0.0000000 0.0161290), wk = 0.0028736 k( 316) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0028736 k( 317) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0028736 k( 318) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0028736 k( 319) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0028736 k( 320) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0028736 k( 321) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0028736 k( 322) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0028736 k( 323) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0028736 k( 324) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0028736 k( 325) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0028736 k( 326) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0028736 k( 327) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0028736 k( 328) = ( 0.3333333 0.3333333 0.1774193), wk = 0.0028736 k( 329) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0028736 k( 330) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0028736 k( 331) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0028736 k( 332) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0028736 k( 333) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0028736 k( 334) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0028736 k( 335) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0028736 k( 336) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0028736 k( 337) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0028736 k( 338) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0028736 k( 339) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0028736 k( 340) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0028736 k( 341) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0028736 k( 342) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0028736 k( 343) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0028736 k( 344) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0028736 k( 345) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0028736 k( 346) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0028736 k( 347) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0028736 k( 348) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028736 Dense grid: 78221 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 14839 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 30) NL pseudopotentials 0.07 Mb ( 42, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1629) G-vector shells 0.01 Mb ( 833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 84, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.09 Mb ( 102, 2, 30) The potential is recalculated from file : ./Te2Pd.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.6 secs Computing kpt #: 2 total cpu time spent up to now is 42.0 secs Computing kpt #: 3 total cpu time spent up to now is 42.4 secs Computing kpt #: 4 total cpu time spent up to now is 42.9 secs Computing kpt #: 5 total cpu time spent up to now is 43.4 secs Computing kpt #: 6 total cpu time spent up to now is 43.9 secs Computing kpt #: 7 total cpu time spent up to now is 44.4 secs Computing kpt #: 8 total cpu time spent up to now is 44.9 secs Computing kpt #: 9 total cpu time spent up to now is 45.4 secs Computing kpt #: 10 total cpu time spent up to now is 45.9 secs Computing kpt #: 11 total cpu time spent up to now is 46.4 secs Computing kpt #: 12 total cpu time spent up to now is 47.0 secs Computing kpt #: 13 total cpu time spent up to now is 47.5 secs Computing kpt #: 14 total cpu time spent up to now is 48.0 secs Computing kpt #: 15 total cpu time spent up to now is 48.5 secs Computing kpt #: 16 total cpu time spent up to now is 49.0 secs Computing kpt #: 17 total cpu time spent up to now is 49.6 secs Computing kpt #: 18 total cpu time spent up to now is 50.1 secs Computing kpt #: 19 total cpu time spent up to now is 50.6 secs Computing kpt #: 20 total cpu time spent up to now is 51.1 secs Computing kpt #: 21 total cpu time spent up to now is 51.7 secs Computing kpt #: 22 total cpu time spent up to now is 52.3 secs Computing kpt #: 23 total cpu time spent up to now is 52.8 secs Computing kpt #: 24 total cpu time spent up to now is 53.4 secs Computing kpt #: 25 total cpu time spent up to now is 54.0 secs Computing kpt #: 26 total cpu time spent up to now is 54.7 secs Computing kpt #: 27 total cpu time spent up to now is 55.5 secs Computing kpt #: 28 total cpu time spent up to now is 56.2 secs Computing kpt #: 29 total cpu time spent up to now is 56.9 secs Computing kpt #: 30 total cpu time spent up to now is 57.5 secs Computing kpt #: 31 total cpu time spent up to now is 58.1 secs Computing kpt #: 32 total cpu time spent up to now is 58.7 secs Computing kpt #: 33 total cpu time spent up to now is 59.2 secs Computing kpt #: 34 total cpu time spent up to now is 59.8 secs Computing kpt #: 35 total cpu time spent up to now is 60.2 secs Computing kpt #: 36 total cpu time spent up to now is 60.7 secs Computing kpt #: 37 total cpu time spent up to now is 61.2 secs Computing kpt #: 38 total cpu time spent up to now is 61.7 secs Computing kpt #: 39 total cpu time spent up to now is 62.2 secs Computing kpt #: 40 total cpu time spent up to now is 62.7 secs Computing kpt #: 41 total cpu time spent up to now is 63.2 secs Computing kpt #: 42 total cpu time spent up to now is 63.6 secs Computing kpt #: 43 total cpu time spent up to now is 64.1 secs Computing kpt #: 44 total cpu time spent up to now is 64.5 secs Computing kpt #: 45 total cpu time spent up to now is 65.0 secs Computing kpt #: 46 total cpu time spent up to now is 65.4 secs Computing kpt #: 47 total cpu time spent up to now is 65.8 secs Computing kpt #: 48 total cpu time spent up to now is 66.3 secs Computing kpt #: 49 total cpu time spent up to now is 66.9 secs Computing kpt #: 50 total cpu time spent up to now is 67.6 secs Computing kpt #: 51 total cpu time spent up to now is 68.1 secs Computing kpt #: 52 total cpu time spent up to now is 68.7 secs Computing kpt #: 53 total cpu time spent up to now is 69.2 secs Computing kpt #: 54 total cpu time spent up to now is 69.6 secs Computing kpt #: 55 total cpu time spent up to now is 70.1 secs Computing kpt #: 56 total cpu time spent up to now is 70.5 secs Computing kpt #: 57 total cpu time spent up to now is 70.9 secs Computing kpt #: 58 total cpu time spent up to now is 71.3 secs Computing kpt #: 59 total cpu time spent up to now is 71.7 secs Computing kpt #: 60 total cpu time spent up to now is 72.0 secs Computing kpt #: 61 total cpu time spent up to now is 72.4 secs Computing kpt #: 62 total cpu time spent up to now is 72.9 secs Computing kpt #: 63 total cpu time spent up to now is 73.3 secs Computing kpt #: 64 total cpu time spent up to now is 73.7 secs Computing kpt #: 65 total cpu time spent up to now is 74.1 secs Computing kpt #: 66 total cpu time spent up to now is 74.5 secs Computing kpt #: 67 total cpu time spent up to now is 74.9 secs Computing kpt #: 68 total cpu time spent up to now is 75.4 secs Computing kpt #: 69 total cpu time spent up to now is 75.8 secs Computing kpt #: 70 total cpu time spent up to now is 76.3 secs Computing kpt #: 71 total cpu time spent up to now is 76.7 secs Computing kpt #: 72 total cpu time spent up to now is 77.2 secs Computing kpt #: 73 total cpu time spent up to now is 77.6 secs Computing kpt #: 74 total cpu time spent up to now is 78.1 secs Computing kpt #: 75 total cpu time spent up to now is 78.6 secs Computing kpt #: 76 total cpu time spent up to now is 79.1 secs Computing kpt #: 77 total cpu time spent up to now is 79.6 secs Computing kpt #: 78 total cpu time spent up to now is 80.1 secs Computing kpt #: 79 total cpu time spent up to now is 80.6 secs Computing kpt #: 80 total cpu time spent up to now is 81.0 secs Computing kpt #: 81 total cpu time spent up to now is 81.5 secs Computing kpt #: 82 total cpu time spent up to now is 82.0 secs Computing kpt #: 83 total cpu time spent up to now is 82.5 secs Computing kpt #: 84 total cpu time spent up to now is 82.9 secs Computing kpt #: 85 total cpu time spent up to now is 83.4 secs Computing kpt #: 86 total cpu time spent up to now is 83.9 secs Computing kpt #: 87 total cpu time spent up to now is 84.4 secs Computing kpt #: 88 total cpu time spent up to now is 85.0 secs Computing kpt #: 89 total cpu time spent up to now is 85.6 secs Computing kpt #: 90 total cpu time spent up to now is 86.2 secs Computing kpt #: 91 total cpu time spent up to now is 86.7 secs Computing kpt #: 92 total cpu time spent up to now is 87.4 secs Computing kpt #: 93 total cpu time spent up to now is 88.1 secs Computing kpt #: 94 total cpu time spent up to now is 88.6 secs Computing kpt #: 95 total cpu time spent up to now is 89.3 secs Computing kpt #: 96 total cpu time spent up to now is 89.8 secs Computing kpt #: 97 total cpu time spent up to now is 90.4 secs Computing kpt #: 98 total cpu time spent up to now is 91.0 secs Computing kpt #: 99 total cpu time spent up to now is 91.5 secs Computing kpt #: 100 total cpu time spent up to now is 92.1 secs Computing kpt #: 101 total cpu time spent up to now is 92.5 secs Computing kpt #: 102 total cpu time spent up to now is 93.1 secs Computing kpt #: 103 total cpu time spent up to now is 93.6 secs Computing kpt #: 104 total cpu time spent up to now is 94.0 secs Computing kpt #: 105 total cpu time spent up to now is 94.7 secs Computing kpt #: 106 total cpu time spent up to now is 95.2 secs Computing kpt #: 107 total cpu time spent up to now is 95.7 secs Computing kpt #: 108 total cpu time spent up to now is 96.2 secs Computing kpt #: 109 total cpu time spent up to now is 96.7 secs Computing kpt #: 110 total cpu time spent up to now is 97.3 secs Computing kpt #: 111 total cpu time spent up to now is 97.8 secs Computing kpt #: 112 total cpu time spent up to now is 98.3 secs Computing kpt #: 113 total cpu time spent up to now is 98.9 secs Computing kpt #: 114 total cpu time spent up to now is 99.4 secs Computing kpt #: 115 total cpu time spent up to now is 100.0 secs Computing kpt #: 116 total cpu time spent up to now is 100.5 secs Computing kpt #: 117 total cpu time spent up to now is 101.0 secs Computing kpt #: 118 total cpu time spent up to now is 101.5 secs Computing kpt #: 119 total cpu time spent up to now is 102.1 secs Computing kpt #: 120 total cpu time spent up to now is 102.8 secs Computing kpt #: 121 total cpu time spent up to now is 103.3 secs Computing kpt #: 122 total cpu time spent up to now is 103.8 secs Computing kpt #: 123 total cpu time spent up to now is 104.4 secs Computing kpt #: 124 total cpu time spent up to now is 104.8 secs Computing kpt #: 125 total cpu time spent up to now is 105.2 secs Computing kpt #: 126 total cpu time spent up to now is 105.6 secs Computing kpt #: 127 total cpu time spent up to now is 106.0 secs Computing kpt #: 128 total cpu time spent up to now is 106.4 secs Computing kpt #: 129 total cpu time spent up to now is 106.8 secs Computing kpt #: 130 total cpu time spent up to now is 107.2 secs Computing kpt #: 131 total cpu time spent up to now is 107.7 secs Computing kpt #: 132 total cpu time spent up to now is 108.1 secs Computing kpt #: 133 total cpu time spent up to now is 108.6 secs Computing kpt #: 134 total cpu time spent up to now is 109.1 secs Computing kpt #: 135 total cpu time spent up to now is 109.6 secs Computing kpt #: 136 total cpu time spent up to now is 110.0 secs Computing kpt #: 137 total cpu time spent up to now is 110.5 secs Computing kpt #: 138 total cpu time spent up to now is 111.1 secs Computing kpt #: 139 total cpu time spent up to now is 111.6 secs Computing kpt #: 140 total cpu time spent up to now is 112.2 secs Computing kpt #: 141 total cpu time spent up to now is 112.9 secs Computing kpt #: 142 total cpu time spent up to now is 113.5 secs Computing kpt #: 143 total cpu time spent up to now is 114.1 secs Computing kpt #: 144 total cpu time spent up to now is 114.7 secs Computing kpt #: 145 total cpu time spent up to now is 115.4 secs Computing kpt #: 146 total cpu time spent up to now is 116.0 secs Computing kpt #: 147 total cpu time spent up to now is 116.7 secs Computing kpt #: 148 total cpu time spent up to now is 117.4 secs Computing kpt #: 149 total cpu time spent up to now is 118.0 secs Computing kpt #: 150 total cpu time spent up to now is 118.6 secs Computing kpt #: 151 total cpu time spent up to now is 119.2 secs Computing kpt #: 152 total cpu time spent up to now is 119.8 secs Computing kpt #: 153 total cpu time spent up to now is 120.4 secs Computing kpt #: 154 total cpu time spent up to now is 121.1 secs Computing kpt #: 155 total cpu time spent up to now is 121.7 secs Computing kpt #: 156 total cpu time spent up to now is 122.2 secs Computing kpt #: 157 total cpu time spent up to now is 122.8 secs Computing kpt #: 158 total cpu time spent up to now is 123.5 secs Computing kpt #: 159 total cpu time spent up to now is 124.1 secs Computing kpt #: 160 total cpu time spent up to now is 124.7 secs Computing kpt #: 161 total cpu time spent up to now is 125.2 secs Computing kpt #: 162 total cpu time spent up to now is 125.7 secs Computing kpt #: 163 total cpu time spent up to now is 126.2 secs Computing kpt #: 164 total cpu time spent up to now is 126.8 secs Computing kpt #: 165 total cpu time spent up to now is 127.3 secs Computing kpt #: 166 total cpu time spent up to now is 127.8 secs Computing kpt #: 167 total cpu time spent up to now is 128.3 secs Computing kpt #: 168 total cpu time spent up to now is 128.8 secs Computing kpt #: 169 total cpu time spent up to now is 129.4 secs Computing kpt #: 170 total cpu time spent up to now is 129.9 secs Computing kpt #: 171 total cpu time spent up to now is 130.4 secs Computing kpt #: 172 total cpu time spent up to now is 130.9 secs Computing kpt #: 173 total cpu time spent up to now is 131.4 secs Computing kpt #: 174 total cpu time spent up to now is 132.0 secs Computing kpt #: 175 total cpu time spent up to now is 132.5 secs Computing kpt #: 176 total cpu time spent up to now is 133.1 secs Computing kpt #: 177 total cpu time spent up to now is 133.6 secs Computing kpt #: 178 total cpu time spent up to now is 134.1 secs Computing kpt #: 179 total cpu time spent up to now is 134.6 secs Computing kpt #: 180 total cpu time spent up to now is 135.0 secs Computing kpt #: 181 total cpu time spent up to now is 135.5 secs Computing kpt #: 182 total cpu time spent up to now is 135.9 secs Computing kpt #: 183 total cpu time spent up to now is 136.3 secs Computing kpt #: 184 total cpu time spent up to now is 136.8 secs Computing kpt #: 185 total cpu time spent up to now is 137.2 secs Computing kpt #: 186 total cpu time spent up to now is 137.6 secs Computing kpt #: 187 total cpu time spent up to now is 138.0 secs Computing kpt #: 188 total cpu time spent up to now is 138.3 secs Computing kpt #: 189 total cpu time spent up to now is 138.8 secs Computing kpt #: 190 total cpu time spent up to now is 139.2 secs Computing kpt #: 191 total cpu time spent up to now is 139.7 secs Computing kpt #: 192 total cpu time spent up to now is 140.1 secs Computing kpt #: 193 total cpu time spent up to now is 140.5 secs Computing kpt #: 194 total cpu time spent up to now is 140.8 secs Computing kpt #: 195 total cpu time spent up to now is 141.3 secs Computing kpt #: 196 total cpu time spent up to now is 141.6 secs Computing kpt #: 197 total cpu time spent up to now is 142.0 secs Computing kpt #: 198 total cpu time spent up to now is 142.4 secs Computing kpt #: 199 total cpu time spent up to now is 142.8 secs Computing kpt #: 200 total cpu time spent up to now is 143.2 secs Computing kpt #: 201 total cpu time spent up to now is 143.6 secs Computing kpt #: 202 total cpu time spent up to now is 143.9 secs Computing kpt #: 203 total cpu time spent up to now is 144.3 secs Computing kpt #: 204 total cpu time spent up to now is 144.8 secs Computing kpt #: 205 total cpu time spent up to now is 145.2 secs Computing kpt #: 206 total cpu time spent up to now is 145.6 secs Computing kpt #: 207 total cpu time spent up to now is 146.0 secs Computing kpt #: 208 total cpu time spent up to now is 146.4 secs Computing kpt #: 209 total cpu time spent up to now is 146.8 secs Computing kpt #: 210 total cpu time spent up to now is 147.2 secs Computing kpt #: 211 total cpu time spent up to now is 147.6 secs Computing kpt #: 212 total cpu time spent up to now is 148.0 secs Computing kpt #: 213 total cpu time spent up to now is 148.3 secs Computing kpt #: 214 total cpu time spent up to now is 148.8 secs Computing kpt #: 215 total cpu time spent up to now is 149.2 secs Computing kpt #: 216 total cpu time spent up to now is 149.6 secs Computing kpt #: 217 total cpu time spent up to now is 150.0 secs Computing kpt #: 218 total cpu time spent up to now is 150.5 secs Computing kpt #: 219 total cpu time spent up to now is 151.1 secs Computing kpt #: 220 total cpu time spent up to now is 151.6 secs Computing kpt #: 221 total cpu time spent up to now is 152.0 secs Computing kpt #: 222 total cpu time spent up to now is 152.5 secs Computing kpt #: 223 total cpu time spent up to now is 153.0 secs Computing kpt #: 224 total cpu time spent up to now is 153.5 secs Computing kpt #: 225 total cpu time spent up to now is 154.0 secs Computing kpt #: 226 total cpu time spent up to now is 154.5 secs Computing kpt #: 227 total cpu time spent up to now is 155.1 secs Computing kpt #: 228 total cpu time spent up to now is 155.6 secs Computing kpt #: 229 total cpu time spent up to now is 156.3 secs Computing kpt #: 230 total cpu time spent up to now is 157.0 secs Computing kpt #: 231 total cpu time spent up to now is 157.8 secs Computing kpt #: 232 total cpu time spent up to now is 158.6 secs Computing kpt #: 233 total cpu time spent up to now is 159.2 secs Computing kpt #: 234 total cpu time spent up to now is 159.8 secs Computing kpt #: 235 total cpu time spent up to now is 160.4 secs Computing kpt #: 236 total cpu time spent up to now is 161.0 secs Computing kpt #: 237 total cpu time spent up to now is 161.6 secs Computing kpt #: 238 total cpu time spent up to now is 162.2 secs Computing kpt #: 239 total cpu time spent up to now is 162.8 secs Computing kpt #: 240 total cpu time spent up to now is 163.3 secs Computing kpt #: 241 total cpu time spent up to now is 163.8 secs Computing kpt #: 242 total cpu time spent up to now is 164.3 secs Computing kpt #: 243 total cpu time spent up to now is 164.8 secs Computing kpt #: 244 total cpu time spent up to now is 165.2 secs Computing kpt #: 245 total cpu time spent up to now is 165.7 secs Computing kpt #: 246 total cpu time spent up to now is 166.1 secs Computing kpt #: 247 total cpu time spent up to now is 166.6 secs Computing kpt #: 248 total cpu time spent up to now is 167.0 secs Computing kpt #: 249 total cpu time spent up to now is 167.4 secs Computing kpt #: 250 total cpu time spent up to now is 167.9 secs Computing kpt #: 251 total cpu time spent up to now is 168.3 secs Computing kpt #: 252 total cpu time spent up to now is 168.8 secs Computing kpt #: 253 total cpu time spent up to now is 169.3 secs Computing kpt #: 254 total cpu time spent up to now is 169.8 secs Computing kpt #: 255 total cpu time spent up to now is 170.3 secs Computing kpt #: 256 total cpu time spent up to now is 170.7 secs Computing kpt #: 257 total cpu time spent up to now is 171.2 secs Computing kpt #: 258 total cpu time spent up to now is 171.6 secs Computing kpt #: 259 total cpu time spent up to now is 172.1 secs Computing kpt #: 260 total cpu time spent up to now is 172.5 secs Computing kpt #: 261 total cpu time spent up to now is 173.0 secs Computing kpt #: 262 total cpu time spent up to now is 173.4 secs Computing kpt #: 263 total cpu time spent up to now is 173.9 secs Computing kpt #: 264 total cpu time spent up to now is 174.3 secs Computing kpt #: 265 total cpu time spent up to now is 174.8 secs Computing kpt #: 266 total cpu time spent up to now is 175.3 secs Computing kpt #: 267 total cpu time spent up to now is 175.8 secs Computing kpt #: 268 total cpu time spent up to now is 176.2 secs Computing kpt #: 269 total cpu time spent up to now is 176.7 secs Computing kpt #: 270 total cpu time spent up to now is 177.1 secs Computing kpt #: 271 total cpu time spent up to now is 177.6 secs Computing kpt #: 272 total cpu time spent up to now is 178.1 secs Computing kpt #: 273 total cpu time spent up to now is 178.6 secs Computing kpt #: 274 total cpu time spent up to now is 179.0 secs Computing kpt #: 275 total cpu time spent up to now is 179.5 secs Computing kpt #: 276 total cpu time spent up to now is 180.0 secs Computing kpt #: 277 total cpu time spent up to now is 180.5 secs Computing kpt #: 278 total cpu time spent up to now is 181.0 secs Computing kpt #: 279 total cpu time spent up to now is 181.5 secs Computing kpt #: 280 total cpu time spent up to now is 182.1 secs Computing kpt #: 281 total cpu time spent up to now is 182.6 secs Computing kpt #: 282 total cpu time spent up to now is 183.1 secs Computing kpt #: 283 total cpu time spent up to now is 183.6 secs Computing kpt #: 284 total cpu time spent up to now is 184.3 secs Computing kpt #: 285 total cpu time spent up to now is 184.6 secs Computing kpt #: 286 total cpu time spent up to now is 185.0 secs Computing kpt #: 287 total cpu time spent up to now is 185.4 secs Computing kpt #: 288 total cpu time spent up to now is 185.8 secs Computing kpt #: 289 total cpu time spent up to now is 186.1 secs Computing kpt #: 290 total cpu time spent up to now is 186.5 secs Computing kpt #: 291 total cpu time spent up to now is 186.9 secs Computing kpt #: 292 total cpu time spent up to now is 187.3 secs Computing kpt #: 293 total cpu time spent up to now is 187.7 secs Computing kpt #: 294 total cpu time spent up to now is 188.1 secs Computing kpt #: 295 total cpu time spent up to now is 188.4 secs Computing kpt #: 296 total cpu time spent up to now is 188.8 secs Computing kpt #: 297 total cpu time spent up to now is 189.1 secs Computing kpt #: 298 total cpu time spent up to now is 189.5 secs Computing kpt #: 299 total cpu time spent up to now is 189.8 secs Computing kpt #: 300 total cpu time spent up to now is 190.2 secs Computing kpt #: 301 total cpu time spent up to now is 190.5 secs Computing kpt #: 302 total cpu time spent up to now is 190.9 secs Computing kpt #: 303 total cpu time spent up to now is 191.3 secs Computing kpt #: 304 total cpu time spent up to now is 191.6 secs Computing kpt #: 305 total cpu time spent up to now is 192.0 secs Computing kpt #: 306 total cpu time spent up to now is 192.4 secs Computing kpt #: 307 total cpu time spent up to now is 192.8 secs Computing kpt #: 308 total cpu time spent up to now is 193.3 secs Computing kpt #: 309 total cpu time spent up to now is 193.6 secs Computing kpt #: 310 total cpu time spent up to now is 194.1 secs Computing kpt #: 311 total cpu time spent up to now is 194.5 secs Computing kpt #: 312 total cpu time spent up to now is 194.9 secs Computing kpt #: 313 total cpu time spent up to now is 195.5 secs Computing kpt #: 314 total cpu time spent up to now is 195.9 secs Computing kpt #: 315 total cpu time spent up to now is 196.4 secs Computing kpt #: 316 total cpu time spent up to now is 196.8 secs Computing kpt #: 317 total cpu time spent up to now is 197.3 secs Computing kpt #: 318 total cpu time spent up to now is 197.7 secs Computing kpt #: 319 total cpu time spent up to now is 198.2 secs Computing kpt #: 320 total cpu time spent up to now is 198.8 secs Computing kpt #: 321 total cpu time spent up to now is 199.4 secs Computing kpt #: 322 total cpu time spent up to now is 199.8 secs Computing kpt #: 323 total cpu time spent up to now is 200.3 secs Computing kpt #: 324 total cpu time spent up to now is 200.8 secs Computing kpt #: 325 total cpu time spent up to now is 201.3 secs Computing kpt #: 326 total cpu time spent up to now is 201.8 secs Computing kpt #: 327 total cpu time spent up to now is 202.2 secs Computing kpt #: 328 total cpu time spent up to now is 202.7 secs Computing kpt #: 329 total cpu time spent up to now is 203.2 secs Computing kpt #: 330 total cpu time spent up to now is 203.7 secs Computing kpt #: 331 total cpu time spent up to now is 204.2 secs Computing kpt #: 332 total cpu time spent up to now is 204.7 secs Computing kpt #: 333 total cpu time spent up to now is 205.2 secs Computing kpt #: 334 total cpu time spent up to now is 205.7 secs Computing kpt #: 335 total cpu time spent up to now is 206.2 secs Computing kpt #: 336 total cpu time spent up to now is 206.8 secs Computing kpt #: 337 total cpu time spent up to now is 207.3 secs Computing kpt #: 338 total cpu time spent up to now is 207.9 secs Computing kpt #: 339 total cpu time spent up to now is 208.4 secs Computing kpt #: 340 total cpu time spent up to now is 209.0 secs Computing kpt #: 341 total cpu time spent up to now is 209.6 secs Computing kpt #: 342 total cpu time spent up to now is 210.2 secs Computing kpt #: 343 total cpu time spent up to now is 211.0 secs Computing kpt #: 344 total cpu time spent up to now is 211.9 secs Computing kpt #: 345 total cpu time spent up to now is 212.7 secs Computing kpt #: 346 total cpu time spent up to now is 213.4 secs Computing kpt #: 347 total cpu time spent up to now is 214.1 secs Computing kpt #: 348 total cpu time spent up to now is 215.0 secs ethr = 4.55E-11, avg # of iterations = 27.5 total cpu time spent up to now is 215.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1861 PWs) bands (ev): -4.2531 -4.2531 -0.8258 -0.8258 3.1620 3.1620 3.9679 3.9679 3.9830 3.9830 5.7386 5.7386 5.8358 5.8358 7.0977 7.0977 8.7712 8.7712 9.6171 9.6171 10.1522 10.1522 10.4747 10.4747 11.3317 11.3317 12.4716 12.4716 14.7280 14.7280 k = 0.0111 0.0064-0.0000 ( 1853 PWs) bands (ev): -4.2518 -4.2518 -0.8266 -0.8266 3.1634 3.1634 3.9688 3.9688 3.9839 3.9839 5.7380 5.7380 5.8352 5.8352 7.0970 7.0970 8.7647 8.7647 9.5985 9.5985 10.1619 10.1619 10.4717 10.4717 11.3321 11.3321 12.4831 12.4831 14.7360 14.7360 k = 0.0222 0.0128-0.0000 ( 1849 PWs) bands (ev): -4.2480 -4.2480 -0.8289 -0.8289 3.1677 3.1677 3.9714 3.9714 3.9864 3.9864 5.7362 5.7362 5.8330 5.8330 7.0947 7.0947 8.7451 8.7451 9.5471 9.5471 10.1861 10.1861 10.4639 10.4639 11.3330 11.3330 12.5171 12.5171 14.7597 14.7597 k = 0.0333 0.0192-0.0000 ( 1857 PWs) bands (ev): -4.2417 -4.2417 -0.8327 -0.8327 3.1749 3.1749 3.9755 3.9755 3.9905 3.9905 5.7331 5.7331 5.8294 5.8294 7.0907 7.0907 8.7126 8.7126 9.4722 9.4722 10.2129 10.2129 10.4556 10.4556 11.3343 11.3343 12.5717 12.5717 14.7981 14.7981 k = 0.0444 0.0257-0.0000 ( 1857 PWs) bands (ev): -4.2329 -4.2329 -0.8380 -0.8380 3.1849 3.1849 3.9812 3.9812 3.9965 3.9965 5.7288 5.7288 5.8244 5.8244 7.0851 7.0851 8.6675 8.6675 9.3821 9.3821 10.2288 10.2288 10.4552 10.4552 11.3356 11.3356 12.6444 12.6444 14.8496 14.8496 k = 0.0556 0.0321-0.0000 ( 1857 PWs) bands (ev): -4.2215 -4.2215 -0.8448 -0.8448 3.1977 3.1977 3.9883 3.9883 4.0044 4.0044 5.7232 5.7232 5.8180 5.8180 7.0778 7.0778 8.6102 8.6102 9.2830 9.2830 10.2227 10.2227 10.4711 10.4711 11.3367 11.3367 12.7319 12.7319 14.9111 14.9111 k = 0.0667 0.0385-0.0000 ( 1855 PWs) bands (ev): -4.2077 -4.2077 -0.8530 -0.8530 3.2133 3.2133 3.9967 3.9967 4.0143 4.0143 5.7162 5.7162 5.8102 5.8102 7.0686 7.0686 8.5410 8.5410 9.1793 9.1793 10.1936 10.1936 10.5029 10.5029 11.3374 11.3374 12.8309 12.8309 14.9773 14.9773 k = 0.0778 0.0449-0.0000 ( 1851 PWs) bands (ev): -4.1914 -4.1914 -0.8628 -0.8628 3.2318 3.2318 4.0063 4.0063 4.0262 4.0262 5.7079 5.7079 5.8012 5.8012 7.0575 7.0575 8.4607 8.4607 9.0743 9.0743 10.1477 10.1477 10.5442 10.5442 11.3377 11.3377 12.9378 12.9378 15.0393 15.0393 k = 0.0889 0.0513-0.0000 ( 1853 PWs) bands (ev): -4.1726 -4.1726 -0.8739 -0.8739 3.2529 3.2529 4.0170 4.0170 4.0401 4.0401 5.6979 5.6979 5.7909 5.7909 7.0440 7.0440 8.3704 8.3704 8.9703 8.9703 10.0903 10.0903 10.5898 10.5898 11.3375 11.3375 13.0494 13.0494 15.0843 15.0843 k = 0.1000 0.0577-0.0000 ( 1853 PWs) bands (ev): -4.1514 -4.1514 -0.8865 -0.8865 3.2768 3.2768 4.0288 4.0288 4.0560 4.0560 5.6863 5.6863 5.7796 5.7796 7.0279 7.0279 8.2718 8.2718 8.8687 8.8687 10.0245 10.0245 10.6367 10.6367 11.3368 11.3368 13.1622 13.1622 15.1023 15.1023 k = 0.1111 0.0642-0.0000 ( 1853 PWs) bands (ev): -4.1278 -4.1278 -0.9005 -0.9005 3.3033 3.3033 4.0416 4.0416 4.0737 4.0737 5.6727 5.6727 5.7674 5.7674 7.0090 7.0090 8.1670 8.1670 8.7699 8.7699 9.9521 9.9521 10.6832 10.6832 11.3354 11.3354 13.2729 13.2729 15.0962 15.0962 k = 0.1222 0.0706-0.0000 ( 1849 PWs) bands (ev): -4.1018 -4.1018 -0.9158 -0.9158 3.3324 3.3324 4.0557 4.0557 4.0933 4.0933 5.6568 5.6568 5.7544 5.7544 6.9868 6.9868 8.0586 8.0586 8.6740 8.6740 9.8743 9.8743 10.7282 10.7282 11.3335 11.3335 13.3776 13.3776 15.0783 15.0783 k = 0.1333 0.0770-0.0000 ( 1849 PWs) bands (ev): -4.0735 -4.0735 -0.9324 -0.9324 3.3640 3.3640 4.0707 4.0707 4.1146 4.1146 5.6383 5.6383 5.7410 5.7410 6.9608 6.9608 7.9493 7.9493 8.5806 8.5806 9.7920 9.7920 10.7707 10.7707 11.3311 11.3311 13.4725 13.4725 15.0612 15.0612 k = 0.1444 0.0834-0.0000 ( 1849 PWs) bands (ev): -4.0429 -4.0429 -0.9503 -0.9503 3.3981 3.3981 4.0868 4.0868 4.1374 4.1374 5.6165 5.6165 5.7274 5.7274 6.9303 6.9303 7.8419 7.8419 8.4893 8.4893 9.7058 9.7058 10.8096 10.8096 11.3285 11.3285 13.5532 13.5532 15.0547 15.0547 k = 0.1556 0.0898-0.0000 ( 1853 PWs) bands (ev): -4.0100 -4.0100 -0.9695 -0.9695 3.4346 3.4346 4.1039 4.1039 4.1617 4.1617 5.5911 5.5911 5.7139 5.7139 6.8950 6.8950 7.7390 7.7390 8.3997 8.3997 9.6164 9.6164 10.8436 10.8436 11.3264 11.3264 13.6161 13.6161 15.0660 15.0660 k = 0.1667 0.0962-0.0000 ( 1849 PWs) bands (ev): -3.9748 -3.9748 -0.9900 -0.9900 3.4734 3.4734 4.1219 4.1219 4.1872 4.1872 5.5616 5.5616 5.7007 5.7007 6.8545 6.8545 7.6427 7.6427 8.3113 8.3113 9.5241 9.5241 10.8714 10.8714 11.3256 11.3256 13.6586 13.6586 15.0997 15.0997 k = 0.1778 0.1026-0.0000 ( 1853 PWs) bands (ev): -3.9376 -3.9376 -1.0116 -1.0116 3.5143 3.5143 4.1407 4.1407 4.2140 4.2140 5.5277 5.5277 5.6879 5.6879 6.8089 6.8089 7.5549 7.5549 8.2240 8.2240 9.4296 9.4296 10.8910 10.8910 11.3273 11.3273 13.6805 13.6805 15.1575 15.1575 k = 0.1889 0.1091-0.0000 ( 1849 PWs) bands (ev): -3.8982 -3.8982 -1.0344 -1.0344 3.5573 3.5573 4.1604 4.1604 4.2416 4.2416 5.4892 5.4892 5.6758 5.6758 6.7587 6.7587 7.4763 7.4763 8.1376 8.1376 9.3330 9.3330 10.9007 10.9007 11.3330 11.3330 13.6840 13.6840 15.2382 15.2382 k = 0.2000 0.1155-0.0000 ( 1849 PWs) bands (ev): -3.8567 -3.8567 -1.0584 -1.0584 3.6022 3.6022 4.1807 4.1807 4.2699 4.2699 5.4459 5.4459 5.6642 5.6642 6.7051 6.7051 7.4069 7.4069 8.0520 8.0520 9.2348 9.2348 10.8992 10.8992 11.3435 11.3435 13.6726 13.6726 15.3387 15.3387 k = 0.2111 0.1219-0.0000 ( 1853 PWs) bands (ev): -3.8133 -3.8133 -1.0835 -1.0835 3.6488 3.6488 4.2014 4.2014 4.2984 4.2984 5.3980 5.3980 5.6534 5.6534 6.6500 6.6500 7.3461 7.3461 7.9672 7.9672 9.1353 9.1353 10.8861 10.8861 11.3592 11.3592 13.6506 13.6506 15.4550 15.4550 k = 0.2222 0.1283-0.0000 ( 1851 PWs) bands (ev): -3.7679 -3.7679 -1.1098 -1.1098 3.6968 3.6968 4.2225 4.2225 4.3267 4.3267 5.3463 5.3463 5.6434 5.6434 6.5953 6.5953 7.2926 7.2926 7.8831 7.8831 9.0348 9.0348 10.8617 10.8617 11.3795 11.3795 13.6217 13.6217 15.5830 15.5830 k = 0.2333 0.1347-0.0000 ( 1851 PWs) bands (ev): -3.7207 -3.7207 -1.1371 -1.1371 3.7459 3.7459 4.2438 4.2438 4.3542 4.3542 5.2918 5.2918 5.6343 5.6343 6.5427 6.5427 7.2450 7.2450 7.7998 7.7998 8.9336 8.9336 10.8272 10.8272 11.4035 11.4035 13.5889 13.5889 15.7183 15.7183 k = 0.2444 0.1411-0.0000 ( 1851 PWs) bands (ev): -3.6717 -3.6717 -1.1655 -1.1655 3.7958 3.7958 4.2648 4.2648 4.3801 4.3801 5.2361 5.2361 5.6263 5.6263 6.4938 6.4938 7.2019 7.2019 7.7174 7.7174 8.8319 8.8319 10.7838 10.7838 11.4300 11.4300 13.5544 13.5544 15.8554 15.8554 k = 0.2556 0.1475-0.0000 ( 1845 PWs) bands (ev): -3.6211 -3.6211 -1.1950 -1.1950 3.8457 3.8457 4.2852 4.2852 4.4035 4.4035 5.1819 5.1819 5.6193 5.6193 6.4494 6.4494 7.1620 7.1620 7.6360 7.6360 8.7298 8.7298 10.7329 10.7329 11.4581 11.4581 13.5198 13.5198 15.9848 15.9848 k = 0.2667 0.1540-0.0000 ( 1851 PWs) bands (ev): -3.5689 -3.5689 -1.2256 -1.2256 3.8947 3.8947 4.3043 4.3043 4.4233 4.4233 5.1320 5.1320 5.6136 5.6136 6.4100 6.4100 7.1242 7.1242 7.5557 7.5557 8.6278 8.6278 10.6757 10.6757 11.4870 11.4870 13.4863 13.4863 16.0880 16.0880 k = 0.2778 0.1604-0.0000 ( 1857 PWs) bands (ev): -3.5152 -3.5152 -1.2573 -1.2573 3.9414 3.9414 4.3213 4.3213 4.4390 4.4390 5.0901 5.0901 5.6094 5.6094 6.3758 6.3758 7.0875 7.0875 7.4765 7.4765 8.5259 8.5259 10.6134 10.6134 11.5160 11.5160 13.4544 13.4544 16.1380 16.1380 k = 0.2889 0.1668-0.0000 ( 1857 PWs) bands (ev): -3.4602 -3.4602 -1.2900 -1.2900 3.9833 3.9833 4.3352 4.3352 4.4514 4.4514 5.0597 5.0597 5.6067 5.6067 6.3466 6.3466 7.0514 7.0514 7.3988 7.3988 8.4243 8.4243 10.5471 10.5471 11.5447 11.5447 13.4245 13.4245 16.1306 16.1306 k = 0.3000 0.1732-0.0000 ( 1857 PWs) bands (ev): -3.4039 -3.4039 -1.3238 -1.3238 4.0164 4.0164 4.3459 4.3459 4.4626 4.4626 5.0433 5.0433 5.6059 5.6059 6.3221 6.3221 7.0151 7.0151 7.3228 7.3228 8.3234 8.3234 10.4779 10.4779 11.5728 11.5728 13.3969 13.3969 16.0899 16.0899 k = 0.3111 0.1796-0.0000 ( 1853 PWs) bands (ev): -3.3466 -3.3466 -1.3586 -1.3586 4.0350 4.0350 4.3566 4.3566 4.4755 4.4755 5.0413 5.0413 5.6070 5.6070 6.3019 6.3019 6.9782 6.9782 7.2486 7.2486 8.2233 8.2233 10.4067 10.4067 11.6000 11.6000 13.3716 13.3716 16.0343 16.0343 k = 0.3222 0.1860-0.0000 ( 1857 PWs) bands (ev): -3.2882 -3.2882 -1.3945 -1.3945 4.0335 4.0335 4.3727 4.3727 4.4917 4.4917 5.0525 5.0525 5.6102 5.6102 6.2856 6.2856 6.9400 6.9400 7.1766 7.1766 8.1241 8.1241 10.3343 10.3343 11.6261 11.6261 13.3485 13.3485 15.9724 15.9724 k = 0.3333 0.1925-0.0000 ( 1865 PWs) bands (ev): -3.2291 -3.2291 -1.4315 -1.4315 4.0108 4.0108 4.3977 4.3977 4.5113 4.5113 5.0746 5.0746 5.6158 5.6158 6.2726 6.2726 6.9003 6.9003 7.1070 7.1070 8.0262 8.0262 10.2619 10.2619 11.6511 11.6511 13.3276 13.3276 15.9085 15.9085 k = 0.3444 0.1989-0.0000 ( 1857 PWs) bands (ev): -3.1694 -3.1694 -1.4694 -1.4694 3.9714 3.9714 4.4296 4.4296 4.5348 4.5348 5.1053 5.1053 5.6239 5.6239 6.2626 6.2626 6.8589 6.8589 7.0403 7.0403 7.9298 7.9298 10.1901 10.1901 11.6747 11.6747 13.3088 13.3088 15.8450 15.8450 k = 0.3556 0.2053-0.0000 ( 1857 PWs) bands (ev): -3.1092 -3.1092 -1.5083 -1.5083 3.9214 3.9214 4.4634 4.4634 4.5629 4.5629 5.1425 5.1425 5.6348 5.6348 6.2548 6.2548 6.8157 6.8157 6.9765 6.9765 7.8352 7.8352 10.1198 10.1198 11.6968 11.6968 13.2919 13.2919 15.7833 15.7833 k = 0.3667 0.2117-0.0000 ( 1855 PWs) bands (ev): -3.0488 -3.0488 -1.5481 -1.5481 3.8657 3.8657 4.4944 4.4944 4.5968 4.5968 5.1846 5.1846 5.6486 5.6486 6.2486 6.2486 6.7714 6.7714 6.9156 6.9156 7.7426 7.7426 10.0517 10.0517 11.7175 11.7175 13.2768 13.2768 15.7243 15.7243 k = 0.3778 0.2181-0.0000 ( 1857 PWs) bands (ev): -2.9885 -2.9885 -1.5888 -1.5888 3.8081 3.8081 4.5205 4.5205 4.6361 4.6361 5.2303 5.2303 5.6655 5.6655 6.2430 6.2430 6.7269 6.7269 6.8574 6.8574 7.6524 7.6524 9.9865 9.9865 11.7367 11.7367 13.2633 13.2633 15.6687 15.6687 k = 0.3889 0.2245-0.0000 ( 1857 PWs) bands (ev): -2.9284 -2.9284 -1.6302 -1.6302 3.7509 3.7509 4.5418 4.5418 4.6787 4.6787 5.2785 5.2785 5.6859 5.6859 6.2368 6.2368 6.6840 6.6840 6.8013 6.8013 7.5649 7.5649 9.9249 9.9249 11.7543 11.7543 13.2514 13.2514 15.6169 15.6169 k = 0.4000 0.2309-0.0000 ( 1856 PWs) bands (ev): -2.8691 -2.8691 -1.6721 -1.6721 3.6959 3.6959 4.5595 4.5595 4.7224 4.7224 5.3285 5.3285 5.7097 5.7097 6.2285 6.2285 6.6445 6.6445 6.7468 6.7468 7.4806 7.4806 9.8675 9.8675 11.7703 11.7703 13.2409 13.2409 15.5693 15.5693 k = 0.4111 0.2374-0.0000 ( 1862 PWs) bands (ev): -2.8108 -2.8108 -1.7142 -1.7142 3.6443 3.6443 4.5743 4.5743 4.7650 4.7650 5.3793 5.3793 5.7371 5.7371 6.2165 6.2165 6.6100 6.6100 6.6942 6.6942 7.3999 7.3999 9.8147 9.8147 11.7847 11.7847 13.2317 13.2317 15.5261 15.5261 k = 0.4222 0.2438-0.0000 ( 1858 PWs) bands (ev): -2.7542 -2.7542 -1.7563 -1.7563 3.5971 3.5971 4.5869 4.5869 4.8053 4.8053 5.4303 5.4303 5.7679 5.7679 6.1996 6.1996 6.5798 6.5798 6.6459 6.6459 7.3235 7.3235 9.7671 9.7671 11.7974 11.7974 13.2238 13.2238 15.4876 15.4876 k = 0.4333 0.2502-0.0000 ( 1858 PWs) bands (ev): -2.6999 -2.6999 -1.7976 -1.7976 3.5550 3.5550 4.5974 4.5974 4.8421 4.8421 5.4807 5.4807 5.8015 5.8015 6.1777 6.1777 6.5462 6.5462 6.6104 6.6104 7.2519 7.2519 9.7250 9.7250 11.8084 11.8084 13.2171 13.2171 15.4539 15.4539 k = 0.4444 0.2566-0.0000 ( 1858 PWs) bands (ev): -2.6489 -2.6489 -1.8374 -1.8374 3.5185 3.5185 4.6061 4.6061 4.8746 4.8746 5.5298 5.5298 5.8364 5.8364 6.1527 6.1527 6.5009 6.5009 6.5956 6.5956 7.1863 7.1863 9.6888 9.6888 11.8178 11.8178 13.2115 13.2115 15.4252 15.4252 k = 0.4556 0.2630-0.0000 ( 1858 PWs) bands (ev): -2.6023 -2.6023 -1.8746 -1.8746 3.4882 3.4882 4.6130 4.6130 4.9019 4.9019 5.5767 5.5767 5.8694 5.8694 6.1289 6.1289 6.4489 6.4489 6.5952 6.5952 7.1276 7.1276 9.6588 9.6588 11.8254 11.8254 13.2070 13.2070 15.4015 15.4015 k = 0.4667 0.2694-0.0000 ( 1864 PWs) bands (ev): -2.5621 -2.5621 -1.9075 -1.9075 3.4642 3.4642 4.6183 4.6183 4.9237 4.9237 5.6200 5.6200 5.8950 5.8950 6.1134 6.1134 6.3956 6.3956 6.6021 6.6021 7.0775 7.0775 9.6352 9.6352 11.8314 11.8314 13.2035 13.2035 15.3830 15.3830 k = 0.4778 0.2758-0.0000 ( 1856 PWs) bands (ev): -2.5304 -2.5304 -1.9339 -1.9339 3.4469 3.4469 4.6222 4.6222 4.9396 4.9396 5.6574 5.6574 5.9070 5.9070 6.1136 6.1136 6.3452 6.3452 6.6116 6.6116 7.0385 7.0385 9.6183 9.6183 11.8357 11.8357 13.2011 13.2011 15.3698 15.3698 k = 0.4889 0.2823-0.0000 ( 1852 PWs) bands (ev): -2.5099 -2.5099 -1.9512 -1.9512 3.4365 3.4365 4.6244 4.6244 4.9492 4.9492 5.6842 5.6842 5.9065 5.9065 6.1273 6.1273 6.3041 6.3041 6.6195 6.6195 7.0132 7.0132 9.6081 9.6081 11.8382 11.8382 13.1996 13.1996 15.3618 15.3618 k = 0.5000 0.2887-0.0000 ( 1852 PWs) bands (ev): -2.5027 -2.5027 -1.9573 -1.9573 3.4330 3.4330 4.6251 4.6251 4.9525 4.9525 5.6943 5.6943 5.9042 5.9042 6.1367 6.1367 6.2863 6.2863 6.6226 6.6226 7.0043 7.0043 9.6047 9.6047 11.8391 11.8391 13.1991 13.1991 15.3591 15.3591 k = 0.5000 0.2887-0.0000 ( 1852 PWs) bands (ev): -2.5027 -2.5027 -1.9573 -1.9573 3.4330 3.4330 4.6251 4.6251 4.9525 4.9525 5.6943 5.6943 5.9042 5.9042 6.1367 6.1367 6.2863 6.2863 6.6226 6.6226 7.0043 7.0043 9.6047 9.6047 11.8391 11.8391 13.1991 13.1991 15.3591 15.3591 k = 0.4936 0.2998-0.0000 ( 1854 PWs) bands (ev): -2.5020 -2.5020 -1.9571 -1.9571 3.4337 3.4337 4.6236 4.6236 4.9526 4.9526 5.6893 5.6893 5.9018 5.9018 6.1375 6.1375 6.2812 6.2812 6.6196 6.6196 7.0224 7.0224 9.6027 9.6027 11.8273 11.8273 13.2040 13.2040 15.3705 15.3705 k = 0.4872 0.3109-0.0000 ( 1864 PWs) bands (ev): -2.5001 -2.5001 -1.9566 -1.9566 3.4356 3.4356 4.6187 4.6187 4.9530 4.9530 5.6748 5.6748 5.8930 5.8930 6.1390 6.1390 6.2683 6.2683 6.6157 6.6157 7.0708 7.0708 9.5969 9.5969 11.7924 11.7924 13.2187 13.2187 15.3898 15.3898 k = 0.4808 0.3220-0.0000 ( 1868 PWs) bands (ev): -2.4969 -2.4969 -1.9557 -1.9557 3.4388 3.4388 4.6108 4.6108 4.9536 4.9536 5.6518 5.6518 5.8744 5.8744 6.1377 6.1377 6.2563 6.2563 6.6193 6.6193 7.1382 7.1382 9.5871 9.5871 11.7360 11.7360 13.2430 13.2430 15.3031 15.3031 k = 0.4744 0.3331-0.0000 ( 1868 PWs) bands (ev): -2.4923 -2.4923 -1.9545 -1.9545 3.4433 3.4433 4.6000 4.6000 4.9546 4.9546 5.6210 5.6210 5.8431 5.8431 6.1295 6.1295 6.2566 6.2566 6.6343 6.6343 7.2158 7.2158 9.5736 9.5736 11.6606 11.6606 13.2766 13.2766 15.1642 15.1642 k = 0.4679 0.3442-0.0000 ( 1868 PWs) bands (ev): -2.4865 -2.4865 -1.9530 -1.9530 3.4490 3.4490 4.5866 4.5866 4.9558 4.9558 5.5822 5.5822 5.7999 5.7999 6.1160 6.1160 6.2729 6.2729 6.6602 6.6602 7.2978 7.2978 9.5562 9.5562 11.5688 11.5688 13.3190 13.3190 15.0277 15.0277 k = 0.4615 0.3553-0.0000 ( 1864 PWs) bands (ev): -2.4794 -2.4794 -1.9513 -1.9513 3.4558 3.4558 4.5708 4.5708 4.9570 4.9570 5.5341 5.5341 5.7501 5.7501 6.1019 6.1019 6.3013 6.3013 6.6955 6.6955 7.3807 7.3807 9.5351 9.5351 11.4634 11.4634 13.3696 13.3696 14.8992 14.8992 k = 0.4551 0.3664-0.0000 ( 1862 PWs) bands (ev): -2.4711 -2.4711 -1.9496 -1.9496 3.4637 3.4637 4.5531 4.5531 4.9577 4.9577 5.4758 5.4758 5.7005 5.7005 6.0892 6.0892 6.3380 6.3380 6.7387 6.7387 7.4623 7.4623 9.5103 9.5103 11.3471 11.3471 13.4269 13.4269 14.7811 14.7811 k = 0.4487 0.3775-0.0000 ( 1866 PWs) bands (ev): -2.4615 -2.4615 -1.9479 -1.9479 3.4725 3.4725 4.5338 4.5338 4.9567 4.9567 5.4086 5.4086 5.6554 5.6554 6.0777 6.0777 6.3807 6.3807 6.7883 6.7883 7.5409 7.5409 9.4820 9.4820 11.2222 11.2222 13.4890 13.4890 14.6759 14.6759 k = 0.4423 0.3886-0.0000 ( 1866 PWs) bands (ev): -2.4506 -2.4506 -1.9462 -1.9462 3.4822 3.4822 4.5133 4.5133 4.9526 4.9526 5.3369 5.3369 5.6161 5.6161 6.0671 6.0671 6.4282 6.4282 6.8435 6.8435 7.6155 7.6155 9.4506 9.4506 11.0908 11.0908 13.5526 13.5526 14.5869 14.5869 k = 0.4359 0.3997-0.0000 ( 1862 PWs) bands (ev): -2.4386 -2.4386 -1.9449 -1.9449 3.4925 3.4925 4.4920 4.4920 4.9420 4.9420 5.2673 5.2673 5.5820 5.5820 6.0567 6.0567 6.4794 6.4794 6.9033 6.9033 7.6848 7.6848 9.4164 9.4164 10.9547 10.9547 13.6126 13.6126 14.5194 14.5194 k = 0.4295 0.4108-0.0000 ( 1858 PWs) bands (ev): -2.4253 -2.4253 -1.9439 -1.9439 3.5033 3.5033 4.4704 4.4704 4.9197 4.9197 5.2079 5.2079 5.5519 5.5519 6.0464 6.0464 6.5339 6.5339 6.9670 6.9670 7.7482 7.7482 9.3798 9.3798 10.8154 10.8154 13.6618 13.6618 14.4805 14.4805 k = 0.4231 0.4219-0.0000 ( 1858 PWs) bands (ev): -2.4109 -2.4109 -1.9435 -1.9435 3.5145 3.5145 4.4486 4.4486 4.8808 4.8808 5.1659 5.1659 5.5250 5.5250 6.0358 6.0358 6.5912 6.5912 7.0341 7.0341 7.8049 7.8049 9.3415 9.3415 10.6741 10.6741 13.6921 13.6921 14.4779 14.4779 k = 0.4167 0.4330-0.0000 ( 1862 PWs) bands (ev): -2.3953 -2.3953 -1.9438 -1.9438 3.5257 3.5257 4.4269 4.4269 4.8257 4.8257 5.1424 5.1424 5.5011 5.5011 6.0251 6.0251 6.6509 6.6509 7.1040 7.1040 7.8539 7.8539 9.3024 9.3024 10.5320 10.5320 13.6992 13.6992 14.5155 14.5155 k = 0.4103 0.4441-0.0000 ( 1866 PWs) bands (ev): -2.3786 -2.3786 -1.9451 -1.9451 3.5367 3.5367 4.4056 4.4056 4.7607 4.7607 5.1328 5.1328 5.4799 5.4799 6.0140 6.0140 6.7128 6.7128 7.1760 7.1760 7.8946 7.8946 9.2633 9.2633 10.3901 10.3901 13.6855 13.6855 14.5905 14.5905 k = 0.4038 0.4552-0.0000 ( 1864 PWs) bands (ev): -2.3608 -2.3608 -1.9474 -1.9474 3.5472 3.5472 4.3848 4.3848 4.6924 4.6924 5.1313 5.1313 5.4613 5.4613 6.0028 6.0028 6.7766 6.7766 7.2497 7.2497 7.9262 7.9262 9.2255 9.2255 10.2493 10.2493 13.6577 13.6577 14.6954 14.6954 k = 0.3974 0.4663-0.0000 ( 1856 PWs) bands (ev): -2.3419 -2.3419 -1.9511 -1.9511 3.5569 3.5569 4.3646 4.3646 4.6254 4.6254 5.1344 5.1344 5.4455 5.4455 5.9914 5.9914 6.8423 6.8423 7.3242 7.3242 7.9478 7.9478 9.1901 9.1901 10.1106 10.1106 13.6229 13.6229 14.8225 14.8225 k = 0.3910 0.4774-0.0000 ( 1854 PWs) bands (ev): -2.3220 -2.3220 -1.9562 -1.9562 3.5653 3.5653 4.3448 4.3448 4.5627 4.5627 5.1397 5.1397 5.4323 5.4323 5.9799 5.9799 6.9094 6.9094 7.3989 7.3989 7.9589 7.9589 9.1584 9.1584 9.9749 9.9749 13.5857 13.5857 14.9659 14.9659 k = 0.3846 0.4885-0.0000 ( 1854 PWs) bands (ev): -2.3010 -2.3010 -1.9631 -1.9631 3.5721 3.5721 4.3252 4.3252 4.5068 4.5068 5.1457 5.1457 5.4219 5.4219 5.9685 5.9685 6.9780 6.9780 7.4727 7.4727 7.9591 7.9591 9.1315 9.1315 9.8432 9.8432 13.5494 13.5494 15.1213 15.1213 k = 0.3782 0.4996-0.0000 ( 1856 PWs) bands (ev): -2.2791 -2.2791 -1.9718 -1.9718 3.5770 3.5770 4.3057 4.3057 4.4591 4.4591 5.1517 5.1517 5.4144 5.4144 5.9573 5.9573 7.0479 7.0479 7.5441 7.5441 7.9485 7.9485 9.1102 9.1102 9.7168 9.7168 13.5157 13.5157 15.2851 15.2851 k = 0.3718 0.5107-0.0000 ( 1848 PWs) bands (ev): -2.2563 -2.2563 -1.9826 -1.9826 3.5799 3.5799 4.2862 4.2862 4.4207 4.4207 5.1571 5.1571 5.4096 5.4096 5.9467 5.9467 7.1190 7.1190 7.6109 7.6109 7.9284 7.9284 9.0950 9.0950 9.5972 9.5972 13.4857 13.4857 15.4541 15.4541 k = 0.3654 0.5218-0.0000 ( 1848 PWs) bands (ev): -2.2325 -2.2325 -1.9958 -1.9958 3.5807 3.5807 4.2673 4.2673 4.3915 4.3915 5.1614 5.1614 5.4072 5.4072 5.9368 5.9368 7.1910 7.1910 7.6689 7.6689 7.9021 7.9021 9.0856 9.0856 9.4864 9.4864 13.4601 13.4601 15.6246 15.6246 k = 0.3590 0.5329-0.0000 ( 1848 PWs) bands (ev): -2.2078 -2.2078 -2.0113 -2.0113 3.5796 3.5796 4.2502 4.2502 4.3706 4.3706 5.1646 5.1646 5.4068 5.4068 5.9279 5.9279 7.2639 7.2639 7.7083 7.7083 7.8782 7.8782 9.0813 9.0813 9.3870 9.3870 13.4390 13.4390 15.7912 15.7912 k = 0.3526 0.5440-0.0000 ( 1846 PWs) bands (ev): -2.1824 -2.1824 -2.0295 -2.0295 3.5773 3.5773 4.2362 4.2362 4.3565 4.3565 5.1667 5.1667 5.4078 5.4078 5.9204 5.9204 7.3372 7.3372 7.7113 7.7113 7.8735 7.8735 9.0808 9.0808 9.3027 9.3027 13.4227 13.4227 15.9454 15.9454 k = 0.3462 0.5551-0.0000 ( 1842 PWs) bands (ev): -2.1561 -2.1561 -2.0503 -2.0503 3.5744 3.5744 4.2262 4.2262 4.3476 4.3476 5.1680 5.1680 5.4095 5.4095 5.9146 5.9146 7.4107 7.4107 7.6758 7.6758 7.8887 7.8887 9.0815 9.0815 9.2385 9.2385 13.4111 13.4111 16.0731 16.0731 k = 0.3397 0.5662-0.0000 ( 1846 PWs) bands (ev): -2.1293 -2.1293 -2.0738 -2.0738 3.5720 3.5720 4.2203 4.2203 4.3428 4.3428 5.1686 5.1686 5.4110 5.4110 5.9108 5.9108 7.4834 7.4834 7.6199 7.6199 7.9044 7.9044 9.0804 9.0804 9.2001 9.2001 13.4042 13.4042 16.1560 16.1560 k = 0.3333 0.5774-0.0000 ( 1848 PWs) bands (ev): -2.1065 -2.1065 -2.0956 -2.0956 3.5709 3.5709 4.2185 4.2185 4.3413 4.3413 5.1687 5.1687 5.4117 5.4117 5.9095 5.9095 7.5506 7.5506 7.5578 7.5578 7.9103 7.9103 9.0784 9.0784 9.1888 9.1888 13.4019 13.4019 16.1827 16.1827 k = 0.3333 0.5774-0.0000 ( 1848 PWs) bands (ev): -2.1065 -2.1065 -2.0956 -2.0956 3.5709 3.5709 4.2185 4.2185 4.3413 4.3413 5.1687 5.1687 5.4117 5.4117 5.9095 5.9095 7.5506 7.5506 7.5578 7.5578 7.9103 7.9103 9.0784 9.0784 9.1888 9.1888 13.4019 13.4019 16.1827 16.1827 k = 0.3269 0.5662-0.0000 ( 1846 PWs) bands (ev): -2.1311 -2.1311 -2.0720 -2.0720 3.5723 3.5723 4.2201 4.2201 4.3426 4.3426 5.1686 5.1686 5.4109 5.4109 5.9109 5.9109 7.4834 7.4834 7.6192 7.6192 7.9057 7.9057 9.0834 9.0834 9.1969 9.1969 13.4041 13.4041 16.1617 16.1617 k = 0.3205 0.5551-0.0000 ( 1846 PWs) bands (ev): -2.1634 -2.1634 -2.0432 -2.0432 3.5769 3.5769 4.2248 4.2248 4.3461 4.3461 5.1683 5.1683 5.4080 5.4080 5.9150 5.9150 7.4100 7.4100 7.6689 7.6689 7.8999 7.8999 9.1012 9.1012 9.2172 9.2172 13.4107 13.4107 16.1111 16.1111 k = 0.3141 0.5440-0.0000 ( 1846 PWs) bands (ev): -2.1988 -2.1988 -2.0136 -2.0136 3.5855 3.5855 4.2318 4.2318 4.3514 4.3514 5.1678 5.1678 5.4030 5.4030 5.9219 5.9219 7.3356 7.3356 7.6849 7.6849 7.9142 7.9142 9.1311 9.1311 9.2470 9.2470 13.4215 13.4215 16.0453 16.0453 k = 0.3077 0.5329-0.0000 ( 1841 PWs) bands (ev): -2.2372 -2.2372 -1.9834 -1.9834 3.5987 3.5987 4.2407 4.2407 4.3581 4.3581 5.1670 5.1670 5.3958 5.3958 5.9313 5.9313 7.2615 7.2615 7.6594 7.6594 7.9595 7.9595 9.1684 9.1684 9.2870 9.2870 13.4364 13.4364 15.9727 15.9727 k = 0.3013 0.5218-0.0000 ( 1847 PWs) bands (ev): -2.2783 -2.2783 -1.9527 -1.9527 3.6168 3.6168 4.2511 4.2511 4.3658 4.3658 5.1654 5.1654 5.3866 5.3866 5.9428 5.9428 7.1890 7.1890 7.6080 7.6080 8.0240 8.0240 9.2075 9.2075 9.3388 9.3388 13.4551 13.4551 15.8979 15.8979 k = 0.2949 0.5107-0.0000 ( 1847 PWs) bands (ev): -2.3221 -2.3221 -1.9215 -1.9215 3.6403 3.6403 4.2625 4.2625 4.3740 4.3740 5.1627 5.1627 5.3760 5.3760 5.9561 5.9561 7.1189 7.1189 7.5445 7.5445 8.0970 8.0970 9.2453 9.2453 9.4026 9.4026 13.4776 13.4776 15.8235 15.8235 k = 0.2885 0.4996-0.0000 ( 1851 PWs) bands (ev): -2.3685 -2.3685 -1.8900 -1.8900 3.6693 3.6693 4.2745 4.2745 4.3824 4.3824 5.1581 5.1581 5.3649 5.3649 5.9706 5.9706 7.0524 7.0524 7.4758 7.4758 8.1738 8.1738 9.2815 9.2815 9.4759 9.4759 13.5036 13.5036 15.7512 15.7512 k = 0.2821 0.4885-0.0000 ( 1851 PWs) bands (ev): -2.4172 -2.4172 -1.8580 -1.8580 3.7038 3.7038 4.2867 4.2867 4.3908 4.3908 5.1507 5.1507 5.3543 5.3543 5.9858 5.9858 6.9901 6.9901 7.4059 7.4059 8.2526 8.2526 9.3169 9.3169 9.5561 9.5561 13.5330 13.5330 15.6821 15.6821 k = 0.2756 0.4774-0.0000 ( 1853 PWs) bands (ev): -2.4681 -2.4681 -1.8257 -1.8257 3.7438 3.7438 4.2985 4.2985 4.3990 4.3990 5.1394 5.1394 5.3452 5.3452 6.0011 6.0011 6.9330 6.9330 7.3373 7.3373 8.3325 8.3325 9.3523 9.3523 9.6410 9.6410 13.5655 13.5655 15.6168 15.6168 k = 0.2692 0.4663-0.0000 ( 1853 PWs) bands (ev): -2.5209 -2.5209 -1.7932 -1.7932 3.7892 3.7892 4.3094 4.3094 4.4068 4.4068 5.1233 5.1233 5.3386 5.3386 6.0162 6.0162 6.8815 6.8815 7.2719 7.2719 8.4130 8.4130 9.3883 9.3883 9.7287 9.7287 13.6010 13.6010 15.5560 15.5560 k = 0.2628 0.4552-0.0000 ( 1857 PWs) bands (ev): -2.5756 -2.5756 -1.7604 -1.7604 3.8398 3.8398 4.3187 4.3187 4.4144 4.4144 5.1021 5.1021 5.3349 5.3349 6.0305 6.0305 6.8361 6.8361 7.2111 7.2111 8.4936 8.4936 9.4252 9.4252 9.8183 9.8183 13.6391 13.6391 15.5001 15.5001 k = 0.2564 0.4441-0.0000 ( 1855 PWs) bands (ev): -2.6318 -2.6318 -1.7274 -1.7274 3.8954 3.8954 4.3256 4.3256 4.4220 4.4220 5.0758 5.0758 5.3343 5.3343 6.0439 6.0439 6.7972 6.7972 7.1563 7.1563 8.5741 8.5741 9.4631 9.4631 9.9086 9.9086 13.6796 13.6796 15.4498 15.4498 k = 0.2500 0.4330-0.0000 ( 1855 PWs) bands (ev): -2.6893 -2.6893 -1.6944 -1.6944 3.9556 3.9556 4.3293 4.3293 4.4296 4.4296 5.0449 5.0449 5.3363 5.3363 6.0563 6.0563 6.7646 6.7646 7.1086 7.1086 8.6543 8.6543 9.5021 9.5021 9.9989 9.9989 13.7221 13.7221 15.4055 15.4055 k = 0.2436 0.4219-0.0000 ( 1859 PWs) bands (ev): -2.7479 -2.7479 -1.6612 -1.6612 4.0198 4.0198 4.3295 4.3295 4.4371 4.4371 5.0103 5.0103 5.3403 5.3403 6.0677 6.0677 6.7385 6.7385 7.0688 7.0688 8.7339 8.7339 9.5424 9.5424 10.0886 10.0886 13.7662 13.7662 15.3676 15.3676 k = 0.2372 0.4108-0.0000 ( 1859 PWs) bands (ev): -2.8073 -2.8073 -1.6280 -1.6280 4.0872 4.0872 4.3262 4.3262 4.4443 4.4443 4.9729 4.9729 5.3460 5.3460 6.0784 6.0784 6.7186 6.7186 7.0376 7.0376 8.8127 8.8127 9.5840 9.5840 10.1772 10.1772 13.8115 13.8115 15.3366 15.3366 k = 0.2308 0.3997-0.0000 ( 1867 PWs) bands (ev): -2.8675 -2.8675 -1.5948 -1.5948 4.1559 4.1559 4.3204 4.3204 4.4509 4.4509 4.9337 4.9337 5.3527 5.3527 6.0887 6.0887 6.7051 6.7051 7.0153 7.0153 8.8906 8.8906 9.6268 9.6268 10.2641 10.2641 13.8575 13.8575 15.3131 15.3131 k = 0.2244 0.3886-0.0000 ( 1863 PWs) bands (ev): -2.9280 -2.9280 -1.5616 -1.5616 4.2195 4.2195 4.3176 4.3176 4.4564 4.4564 4.8938 4.8938 5.3603 5.3603 6.0990 6.0990 6.6982 6.6982 7.0015 7.0015 8.9673 8.9673 9.6709 9.6709 10.3490 10.3490 13.9036 13.9036 15.2971 15.2971 k = 0.2179 0.3775-0.0000 ( 1859 PWs) bands (ev): -2.9888 -2.9888 -1.5286 -1.5286 4.2519 4.2519 4.3420 4.3420 4.4615 4.4615 4.8546 4.8546 5.3684 5.3684 6.1099 6.1099 6.6982 6.6982 6.9959 6.9959 9.0425 9.0425 9.7161 9.7161 10.4313 10.4313 13.9493 13.9493 15.2876 15.2876 k = 0.2115 0.3664-0.0000 ( 1867 PWs) bands (ev): -3.0496 -3.0496 -1.4958 -1.4958 4.2437 4.2437 4.3963 4.3963 4.4703 4.4703 4.8178 4.8178 5.3770 5.3770 6.1217 6.1217 6.7055 6.7055 6.9974 6.9974 9.1163 9.1163 9.7625 9.7625 10.5108 10.5108 13.9941 13.9941 15.2740 15.2740 k = 0.2051 0.3553-0.0000 ( 1867 PWs) bands (ev): -3.1103 -3.1103 -1.4631 -1.4631 4.2212 4.2212 4.4298 4.4298 4.5037 4.5037 4.7871 4.7871 5.3860 5.3860 6.1351 6.1351 6.7206 6.7206 7.0053 7.0053 9.1882 9.1882 9.8098 9.8098 10.5871 10.5871 14.0375 14.0375 15.2257 15.2257 k = 0.1987 0.3442-0.0000 ( 1867 PWs) bands (ev): -3.1706 -3.1706 -1.4307 -1.4307 4.1921 4.1921 4.4325 4.4325 4.5560 4.5560 4.7704 4.7704 5.3956 5.3956 6.1507 6.1507 6.7437 6.7437 7.0186 7.0186 9.2582 9.2582 9.8580 9.8580 10.6600 10.6600 14.0790 14.0790 15.1609 15.1609 k = 0.1923 0.3331-0.0000 ( 1867 PWs) bands (ev): -3.2304 -3.2304 -1.3986 -1.3986 4.1581 4.1581 4.4249 4.4249 4.5882 4.5882 4.7841 4.7841 5.4057 5.4057 6.1690 6.1690 6.7747 6.7747 7.0368 7.0368 9.3260 9.3260 9.9068 9.9068 10.7290 10.7290 14.1187 14.1187 15.0945 15.0945 k = 0.1859 0.3220-0.0000 ( 1867 PWs) bands (ev): -3.2896 -3.2896 -1.3668 -1.3668 4.1200 4.1200 4.4125 4.4125 4.5874 4.5874 4.8345 4.8345 5.4166 5.4166 6.1908 6.1908 6.8132 6.8132 7.0593 7.0593 9.3915 9.3915 9.9560 9.9560 10.7941 10.7941 14.1564 14.1564 15.0287 15.0287 k = 0.1795 0.3109-0.0000 ( 1869 PWs) bands (ev): -3.3479 -3.3479 -1.3355 -1.3355 4.0785 4.0785 4.3966 4.3966 4.5683 4.5683 4.9048 4.9048 5.4282 5.4282 6.2166 6.2166 6.8588 6.8588 7.0860 7.0860 9.4545 9.4545 10.0054 10.0054 10.8551 10.8551 14.1925 14.1925 14.9636 14.9636 k = 0.1731 0.2998-0.0000 ( 1869 PWs) bands (ev): -3.4052 -3.4052 -1.3047 -1.3047 4.0341 4.0341 4.3782 4.3782 4.5424 4.5424 4.9816 4.9816 5.4409 5.4409 6.2470 6.2470 6.9105 6.9105 7.1170 7.1170 9.5149 9.5149 10.0546 10.0546 10.9119 10.9119 14.2272 14.2272 14.8989 14.8989 k = 0.1667 0.2887-0.0000 ( 1869 PWs) bands (ev): -3.4614 -3.4614 -1.2743 -1.2743 3.9875 3.9875 4.3580 4.3580 4.5139 4.5139 5.0593 5.0593 5.4545 5.4545 6.2824 6.2824 6.9670 6.9670 7.1531 7.1531 9.5725 9.5725 10.1034 10.1034 10.9643 10.9643 14.2611 14.2611 14.8343 14.8343 k = 0.1603 0.2776-0.0000 ( 1867 PWs) bands (ev): -3.5163 -3.5163 -1.2445 -1.2445 3.9393 3.9393 4.3364 4.3364 4.4843 4.4843 5.1350 5.1350 5.4693 5.4693 6.3231 6.3231 7.0264 7.0264 7.1957 7.1957 9.6273 9.6273 10.1514 10.1514 11.0125 11.0125 14.2945 14.2945 14.7695 14.7695 k = 0.1538 0.2665-0.0000 ( 1867 PWs) bands (ev): -3.5699 -3.5699 -1.2153 -1.2153 3.8902 3.8902 4.3141 4.3141 4.4540 4.4540 5.2070 5.2070 5.4851 5.4851 6.3690 6.3690 7.0865 7.0865 7.2469 7.2469 9.6791 9.6791 10.1983 10.1983 11.0564 11.0564 14.3274 14.3274 14.7044 14.7044 k = 0.1474 0.2554-0.0000 ( 1867 PWs) bands (ev): -3.6220 -3.6220 -1.1868 -1.1868 3.8405 3.8405 4.2915 4.2915 4.4234 4.4234 5.2740 5.2740 5.5020 5.5020 6.4199 6.4199 7.1453 7.1453 7.3086 7.3086 9.7280 9.7280 10.2436 10.2436 11.0961 11.0961 14.3589 14.3589 14.6401 14.6401 k = 0.1410 0.2443-0.0000 ( 1859 PWs) bands (ev): -3.6726 -3.6726 -1.1590 -1.1590 3.7908 3.7908 4.2687 4.2687 4.3927 4.3927 5.3352 5.3352 5.5201 5.5201 6.4752 6.4752 7.2023 7.2023 7.3815 7.3815 9.7738 9.7738 10.2871 10.2871 11.1319 11.1319 14.3847 14.3847 14.5808 14.5808 k = 0.1346 0.2332-0.0000 ( 1855 PWs) bands (ev): -3.7215 -3.7215 -1.1320 -1.1320 3.7416 3.7416 4.2461 4.2461 4.3619 4.3619 5.3900 5.3900 5.5394 5.5394 6.5336 6.5336 7.2591 7.2591 7.4644 7.4644 9.8167 9.8167 10.3283 10.3283 11.1638 11.1638 14.3887 14.3887 14.5425 14.5425 k = 0.1282 0.2221-0.0000 ( 1859 PWs) bands (ev): -3.7686 -3.7686 -1.1058 -1.1058 3.6932 3.6932 4.2238 4.2238 4.3312 4.3312 5.4381 5.4381 5.5600 5.5600 6.5936 6.5936 7.3177 7.3177 7.5555 7.5555 9.8567 9.8567 10.3668 10.3668 11.1921 11.1921 14.3487 14.3487 14.5468 14.5468 k = 0.1218 0.2110-0.0000 ( 1859 PWs) bands (ev): -3.8139 -3.8139 -1.0805 -1.0805 3.6459 3.6459 4.2020 4.2020 4.3009 4.3009 5.4797 5.4797 5.5818 5.5818 6.6535 6.6535 7.3806 7.3806 7.6532 7.6532 9.8938 9.8938 10.4023 10.4023 11.2170 11.2170 14.2783 14.2783 14.5801 14.5801 k = 0.1154 0.1999-0.0000 ( 1853 PWs) bands (ev): -3.8573 -3.8573 -1.0561 -1.0561 3.5999 3.5999 4.1808 4.1808 4.2713 4.2713 5.5151 5.5151 5.6048 5.6048 6.7114 6.7114 7.4492 7.4492 7.7565 7.7565 9.9284 9.9284 10.4344 10.4344 11.2388 11.2388 14.1942 14.1942 14.6253 14.6253 k = 0.1090 0.1887-0.0000 ( 1849 PWs) bands (ev): -3.8987 -3.8987 -1.0327 -1.0327 3.5555 3.5555 4.1603 4.1603 4.2424 4.2424 5.5451 5.5451 5.6283 5.6283 6.7658 6.7658 7.5246 7.5246 7.8642 7.8642 9.9606 9.9606 10.4627 10.4627 11.2577 11.2577 14.1016 14.1016 14.6768 14.6768 k = 0.1026 0.1776-0.0000 ( 1853 PWs) bands (ev): -3.9380 -3.9380 -1.0103 -1.0103 3.5129 3.5129 4.1405 4.1405 4.2143 4.2143 5.5707 5.5707 5.6517 5.6517 6.8155 6.8155 7.6070 7.6070 7.9758 7.9758 9.9907 9.9907 10.4869 10.4869 11.2740 11.2740 14.0020 14.0020 14.7328 14.7328 k = 0.0962 0.1665-0.0000 ( 1843 PWs) bands (ev): -3.9752 -3.9752 -0.9890 -0.9890 3.4723 3.4723 4.1217 4.1217 4.1874 4.1874 5.5932 5.5932 5.6744 5.6744 6.8600 6.8600 7.6960 7.6960 8.0906 8.0906 10.0191 10.0191 10.5067 10.5067 11.2879 11.2879 13.8963 13.8963 14.7920 14.7920 k = 0.0897 0.1554-0.0000 ( 1851 PWs) bands (ev): -4.0103 -4.0103 -0.9689 -0.9689 3.4338 3.4338 4.1036 4.1036 4.1617 4.1617 5.6131 5.6131 5.6957 5.6957 6.8991 6.8991 7.7905 7.7905 8.2080 8.2080 10.0460 10.0460 10.5217 10.5217 11.2996 11.2996 13.7850 13.7850 14.8533 14.8533 k = 0.0833 0.1443-0.0000 ( 1853 PWs) bands (ev): -4.0432 -4.0432 -0.9499 -0.9499 3.3975 3.3975 4.0865 4.0865 4.1373 4.1373 5.6311 5.6311 5.7154 5.7154 6.9331 6.9331 7.8892 7.8892 8.3276 8.3276 10.0719 10.0719 10.5317 10.5317 11.3094 11.3094 13.6690 13.6690 14.9152 14.9152 k = 0.0769 0.1332-0.0000 ( 1853 PWs) bands (ev): -4.0737 -4.0737 -0.9321 -0.9321 3.3635 3.3635 4.0705 4.0705 4.1145 4.1145 5.6475 5.6475 5.7335 5.7335 6.9626 6.9626 7.9902 7.9902 8.4487 8.4487 10.0973 10.0973 10.5366 10.5366 11.3174 11.3174 13.5493 13.5493 14.9754 14.9754 k = 0.0705 0.1221-0.0000 ( 1855 PWs) bands (ev): -4.1020 -4.1020 -0.9155 -0.9155 3.3320 3.3320 4.0554 4.0554 4.0932 4.0932 5.6624 5.6624 5.7500 5.7500 6.9879 6.9879 8.0918 8.0918 8.5707 8.5707 10.1224 10.1224 10.5361 10.5361 11.3238 11.3238 13.4269 13.4269 15.0303 15.0303 k = 0.0641 0.1110-0.0000 ( 1863 PWs) bands (ev): -4.1280 -4.1280 -0.9003 -0.9003 3.3030 3.3030 4.0414 4.0414 4.0736 4.0736 5.6758 5.6758 5.7649 5.7649 7.0097 7.0097 8.1921 8.1921 8.6931 8.6931 10.1474 10.1474 10.5303 10.5303 11.3287 11.3287 13.3033 13.3033 15.0733 15.0733 k = 0.0577 0.0999-0.0000 ( 1859 PWs) bands (ev): -4.1516 -4.1516 -0.8864 -0.8864 3.2766 3.2766 4.0286 4.0286 4.0559 4.0559 5.6880 5.6880 5.7783 5.7783 7.0283 7.0283 8.2892 8.2892 8.8150 8.8150 10.1723 10.1723 10.5194 10.5194 11.3323 11.3323 13.1801 13.1801 15.0943 15.0943 k = 0.0513 0.0888-0.0000 ( 1855 PWs) bands (ev): -4.1727 -4.1727 -0.8739 -0.8739 3.2528 3.2528 4.0169 4.0169 4.0400 4.0400 5.6988 5.6988 5.7904 5.7904 7.0442 7.0442 8.3814 8.3814 8.9357 8.9357 10.1966 10.1966 10.5041 10.5041 11.3348 11.3348 13.0592 13.0592 15.0829 15.0829 k = 0.0449 0.0777-0.0000 ( 1855 PWs) bands (ev): -4.1915 -4.1915 -0.8627 -0.8627 3.2317 3.2317 4.0062 4.0062 4.0261 4.0261 5.7082 5.7082 5.8010 5.8010 7.0575 7.0575 8.4669 8.4669 9.0541 9.0541 10.2189 10.2189 10.4858 10.4858 11.3362 11.3362 12.9426 12.9426 15.0394 15.0394 k = 0.0385 0.0666-0.0000 ( 1859 PWs) bands (ev): -4.2078 -4.2078 -0.8530 -0.8530 3.2133 3.2133 3.9967 3.9967 4.0142 4.0142 5.7164 5.7164 5.8101 5.8101 7.0687 7.0687 8.5440 8.5440 9.1689 9.1689 10.2360 10.2360 10.4675 10.4675 11.3367 11.3367 12.8329 12.8329 14.9774 14.9774 k = 0.0321 0.0555-0.0000 ( 1857 PWs) bands (ev): -4.2216 -4.2216 -0.8447 -0.8447 3.1977 3.1977 3.9883 3.9883 4.0043 4.0043 5.7232 5.7232 5.8180 5.8180 7.0779 7.0779 8.6114 8.6114 9.2786 9.2786 10.2433 10.2433 10.4538 10.4538 11.3364 11.3364 12.7325 12.7325 14.9110 14.9110 k = 0.0256 0.0444-0.0000 ( 1857 PWs) bands (ev): -4.2329 -4.2329 -0.8380 -0.8380 3.1849 3.1849 3.9812 3.9812 3.9965 3.9965 5.7288 5.7288 5.8244 5.8244 7.0852 7.0852 8.6680 8.6680 9.3807 9.3807 10.2358 10.2358 10.4495 10.4495 11.3355 11.3355 12.6445 12.6445 14.8495 14.8495 k = 0.0192 0.0333-0.0000 ( 1853 PWs) bands (ev): -4.2417 -4.2417 -0.8327 -0.8327 3.1749 3.1749 3.9755 3.9755 3.9905 3.9905 5.7331 5.7331 5.8294 5.8294 7.0907 7.0907 8.7127 8.7127 9.4720 9.4720 10.2143 10.2143 10.4545 10.4545 11.3343 11.3343 12.5716 12.5716 14.7980 14.7980 k = 0.0128 0.0222-0.0000 ( 1849 PWs) bands (ev): -4.2480 -4.2480 -0.8289 -0.8289 3.1677 3.1677 3.9714 3.9714 3.9864 3.9864 5.7362 5.7362 5.8330 5.8330 7.0947 7.0947 8.7451 8.7451 9.5471 9.5471 10.1861 10.1861 10.4638 10.4638 11.3330 11.3330 12.5170 12.5170 14.7596 14.7596 k = 0.0064 0.0111-0.0000 ( 1853 PWs) bands (ev): -4.2518 -4.2518 -0.8266 -0.8266 3.1634 3.1634 3.9688 3.9688 3.9839 3.9839 5.7380 5.7380 5.8352 5.8352 7.0970 7.0970 8.7647 8.7647 9.5985 9.5985 10.1619 10.1619 10.4717 10.4717 11.3321 11.3321 12.4831 12.4831 14.7360 14.7360 k = 0.0000 0.0000 0.0000 ( 1861 PWs) bands (ev): -4.2531 -4.2531 -0.8258 -0.8258 3.1620 3.1620 3.9679 3.9679 3.9830 3.9830 5.7386 5.7386 5.8358 5.8358 7.0977 7.0977 8.7712 8.7712 9.6171 9.6171 10.1522 10.1522 10.4747 10.4747 11.3317 11.3317 12.4716 12.4716 14.7280 14.7280 k = 0.0000 0.0000 0.0000 ( 1861 PWs) bands (ev): -4.2531 -4.2531 -0.8258 -0.8258 3.1620 3.1620 3.9679 3.9679 3.9830 3.9830 5.7386 5.7386 5.8358 5.8358 7.0977 7.0977 8.7712 8.7712 9.6171 9.6171 10.1522 10.1522 10.4747 10.4747 11.3317 11.3317 12.4716 12.4716 14.7280 14.7280 k = 0.0000 0.0000 0.0127 ( 1861 PWs) bands (ev): -4.2519 -4.2519 -0.8304 -0.8304 3.1674 3.1674 3.9682 3.9682 3.9832 3.9832 5.7386 5.7386 5.8357 5.8357 7.0980 7.0980 8.7691 8.7691 9.6140 9.6140 10.1547 10.1547 10.4786 10.4786 11.3257 11.3257 12.4732 12.4732 14.7327 14.7327 k = 0.0000 0.0000 0.0254 ( 1843 PWs) bands (ev): -4.2482 -4.2482 -0.8441 -0.8441 3.1836 3.1836 3.9692 3.9692 3.9838 3.9838 5.7386 5.7386 5.8355 5.8355 7.0989 7.0989 8.7629 8.7629 9.6049 9.6049 10.1623 10.1623 10.4902 10.4902 11.3076 11.3076 12.4782 12.4782 14.7466 14.7466 k = 0.0000 0.0000 0.0381 ( 1843 PWs) bands (ev): -4.2421 -4.2421 -0.8665 -0.8665 3.2101 3.2101 3.9709 3.9709 3.9847 3.9847 5.7384 5.7384 5.8350 5.8350 7.1003 7.1003 8.7528 8.7528 9.5904 9.5904 10.1746 10.1746 10.5089 10.5089 11.2778 11.2778 12.4867 12.4867 14.7692 14.7692 k = 0.0000 0.0000 0.0508 ( 1843 PWs) bands (ev): -4.2335 -4.2335 -0.8974 -0.8974 3.2466 3.2466 3.9732 3.9732 3.9860 3.9860 5.7382 5.7382 5.8343 5.8343 7.1022 7.1022 8.7390 8.7390 9.5710 9.5710 10.1912 10.1912 10.5339 10.5339 11.2368 11.2368 12.4993 12.4993 14.7996 14.7996 k = 0.0000 0.0000 0.0635 ( 1843 PWs) bands (ev): -4.2226 -4.2226 -0.9361 -0.9361 3.2923 3.2923 3.9762 3.9762 3.9876 3.9876 5.7380 5.7380 5.8334 5.8334 7.1046 7.1046 8.7219 8.7219 9.5477 9.5477 10.2116 10.2116 10.5646 10.5646 11.1855 11.1855 12.5162 12.5162 14.8370 14.8370 k = 0.0000 0.0000 0.0762 ( 1849 PWs) bands (ev): -4.2092 -4.2092 -0.9820 -0.9820 3.3464 3.3464 3.9800 3.9800 3.9896 3.9896 5.7377 5.7377 5.8324 5.8324 7.1075 7.1075 8.7019 8.7019 9.5213 9.5213 10.2350 10.2350 10.5999 10.5999 11.1247 11.1247 12.5379 12.5379 14.8801 14.8801 k = 0.0000 0.0000 0.0889 ( 1861 PWs) bands (ev): -4.1934 -4.1934 -1.0345 -1.0345 3.4081 3.4081 3.9846 3.9846 3.9917 3.9917 5.7373 5.7373 5.8311 5.8311 7.1110 7.1110 8.6796 8.6796 9.4925 9.4925 10.2604 10.2604 10.6391 10.6391 11.0561 11.0561 12.5647 12.5647 14.9279 14.9279 k = 0.0000 0.0000 0.1016 ( 1867 PWs) bands (ev): -4.1753 -4.1753 -1.0927 -1.0927 3.4763 3.4763 3.9904 3.9904 3.9943 3.9943 5.7370 5.7370 5.8297 5.8297 7.1151 7.1151 8.6552 8.6552 9.4620 9.4620 10.2863 10.2863 10.6815 10.6815 10.9815 10.9815 12.5966 12.5966 14.9791 14.9791 k = 0.0000 0.0000 0.1143 ( 1879 PWs) bands (ev): -4.1548 -4.1548 -1.1559 -1.1559 3.5497 3.5497 3.9970 3.9970 3.9975 3.9975 5.7366 5.7366 5.8281 5.8281 7.1199 7.1199 8.6294 8.6294 9.4303 9.4303 10.3107 10.3107 10.7265 10.7265 10.9037 10.9037 12.6337 12.6337 15.0327 15.0327 k = 0.0000 0.0000 0.1270 ( 1885 PWs) bands (ev): -4.1320 -4.1320 -1.2235 -1.2235 3.6268 3.6268 4.0000 4.0000 4.0069 4.0069 5.7364 5.7364 5.8264 5.8264 7.1254 7.1254 8.6024 8.6024 9.3980 9.3980 10.3295 10.3295 10.7735 10.7735 10.8272 10.8272 12.6761 12.6761 15.0877 15.0877 k = 0.0000 0.0000 0.1397 ( 1885 PWs) bands (ev): -4.1069 -4.1069 -1.2948 -1.2948 3.7054 3.7054 4.0033 4.0033 4.0196 4.0196 5.7362 5.7362 5.8247 5.8247 7.1315 7.1315 8.5748 8.5748 9.3654 9.3654 10.3361 10.3361 10.7591 10.7591 10.8221 10.8221 12.7236 12.7236 15.1428 15.1428 k = 0.0000 0.0000 0.1524 ( 1885 PWs) bands (ev): -4.0796 -4.0796 -1.3691 -1.3691 3.7818 3.7818 4.0067 4.0067 4.0385 4.0385 5.7362 5.7362 5.8230 5.8230 7.1384 7.1384 8.5469 8.5469 9.3330 9.3330 10.3202 10.3202 10.7105 10.7105 10.8718 10.8718 12.7762 12.7762 15.1967 15.1967 k = 0.0000 0.0000 0.1651 ( 1885 PWs) bands (ev): -4.0501 -4.0501 -1.4457 -1.4457 3.8499 3.8499 4.0103 4.0103 4.0688 4.0688 5.7362 5.7362 5.8212 5.8212 7.1460 7.1460 8.5192 8.5192 9.3009 9.3009 10.2735 10.2735 10.6897 10.6897 10.9222 10.9222 12.8336 12.8336 15.2445 15.2445 k = 0.0000 0.0000 0.1778 ( 1885 PWs) bands (ev): -4.0184 -4.0184 -1.5242 -1.5242 3.9024 3.9024 4.0139 4.0139 4.1169 4.1169 5.7364 5.7364 5.8193 5.8193 7.1544 7.1544 8.4918 8.4918 9.2694 9.2694 10.1990 10.1990 10.6945 10.6945 10.9729 10.9729 12.8956 12.8956 15.2579 15.2579 k = 0.0000 0.0000 0.1905 ( 1885 PWs) bands (ev): -3.9847 -3.9847 -1.6040 -1.6040 3.9369 3.9369 4.0177 4.0177 4.1844 4.1844 5.7368 5.7368 5.8174 5.8174 7.1637 7.1637 8.4653 8.4653 9.2388 9.2388 10.1061 10.1061 10.7158 10.7158 11.0236 11.0236 12.9621 12.9621 15.2236 15.2236 k = 0.0000 0.0000 0.2032 ( 1891 PWs) bands (ev): -3.9491 -3.9491 -1.6846 -1.6846 3.9587 3.9587 4.0214 4.0214 4.2650 4.2650 5.7374 5.7374 5.8155 5.8155 7.1739 7.1739 8.4400 8.4400 9.2092 9.2092 10.0024 10.0024 10.7463 10.7463 11.0739 11.0739 13.0328 13.0328 15.1800 15.1800 k = 0.0000 0.0000 0.2159 ( 1873 PWs) bands (ev): -3.9116 -3.9116 -1.7656 -1.7656 3.9736 3.9736 4.0253 4.0253 4.3524 4.3524 5.7383 5.7383 5.8138 5.8138 7.1851 7.1851 8.4161 8.4161 9.1808 9.1808 9.8926 9.8926 10.7815 10.7815 11.1235 11.1235 13.1072 13.1072 15.1354 15.1354 k = 0.0000 0.0000 0.2286 ( 1867 PWs) bands (ev): -3.8723 -3.8723 -1.8464 -1.8464 3.9846 3.9846 4.0290 4.0290 4.4423 4.4423 5.7395 5.7395 5.8120 5.8120 7.1973 7.1973 8.3941 8.3941 9.1537 9.1537 9.7795 9.7795 10.8189 10.8189 11.1721 11.1721 13.1850 13.1850 15.0911 15.0911 k = 0.0000 0.0000 0.2413 ( 1867 PWs) bands (ev): -3.8316 -3.8316 -1.9267 -1.9267 3.9933 3.9933 4.0326 4.0326 4.5320 4.5320 5.7410 5.7410 5.8103 5.8103 7.2105 7.2105 8.3744 8.3744 9.1281 9.1281 9.6648 9.6648 10.8571 10.8571 11.2192 11.2192 13.2657 13.2657 15.0479 15.0479 k = 0.0000 0.0000 0.2540 ( 1861 PWs) bands (ev): -3.7894 -3.7894 -2.0060 -2.0060 4.0007 4.0007 4.0361 4.0361 4.6200 4.6200 5.7429 5.7429 5.8087 5.8087 7.2247 7.2247 8.3573 8.3573 9.1042 9.1042 9.5499 9.5499 10.8951 10.8951 11.2646 11.2646 13.3487 13.3487 15.0064 15.0064 k = 0.0000 0.0000 0.2667 ( 1861 PWs) bands (ev): -3.7462 -3.7462 -2.0837 -2.0837 4.0071 4.0071 4.0394 4.0394 4.7048 4.7048 5.7451 5.7451 5.8071 5.8071 7.2398 7.2398 8.3433 8.3433 9.0819 9.0819 9.4357 9.4357 10.9320 10.9320 11.3077 11.3077 13.4333 13.4333 14.9668 14.9668 k = 0.0000 0.0000 0.2794 ( 1861 PWs) bands (ev): -3.7022 -3.7022 -2.1595 -2.1595 4.0126 4.0126 4.0426 4.0426 4.7853 4.7853 5.7477 5.7477 5.8057 5.8057 7.2557 7.2557 8.3329 8.3329 9.0614 9.0614 9.3233 9.3233 10.9673 10.9673 11.3483 11.3483 13.5186 13.5186 14.9298 14.9298 k = 0.0000 0.0000 0.2921 ( 1861 PWs) bands (ev): -3.6579 -3.6579 -2.2326 -2.2326 4.0175 4.0175 4.0455 4.0455 4.8602 4.8602 5.7507 5.7507 5.8043 5.8043 7.2723 7.2723 8.3265 8.3265 9.0429 9.0429 9.2133 9.2133 11.0004 11.0004 11.3860 11.3860 13.6035 13.6035 14.8955 14.8955 k = 0.0000 0.0000 0.3048 ( 1872 PWs) bands (ev): -3.6139 -3.6139 -2.3023 -2.3023 4.0217 4.0217 4.0480 4.0480 4.9288 4.9288 5.7539 5.7539 5.8030 5.8030 7.2893 7.2893 8.3250 8.3250 9.0263 9.0263 9.1068 9.1068 11.0307 11.0307 11.4204 11.4204 13.6867 13.6867 14.8645 14.8645 k = 0.0000 0.0000 0.3175 ( 1872 PWs) bands (ev): -3.5709 -3.5709 -2.3679 -2.3679 4.0254 4.0254 4.0504 4.0504 4.9899 4.9899 5.7575 5.7575 5.8020 5.8020 7.3061 7.3061 8.3287 8.3287 9.0046 9.0046 9.0118 9.0118 11.0580 11.0580 11.4511 11.4511 13.7663 13.7663 14.8371 14.8371 k = 0.0000 0.0000 0.3302 ( 1872 PWs) bands (ev): -3.5300 -3.5300 -2.4280 -2.4280 4.0286 4.0286 4.0524 4.0524 5.0427 5.0427 5.7613 5.7613 5.8010 5.8010 7.3222 7.3222 8.3385 8.3385 8.9077 8.9077 8.9995 8.9995 11.0819 11.0819 11.4778 11.4778 13.8404 13.8404 14.8135 14.8135 k = 0.0000 0.0000 0.3429 ( 1872 PWs) bands (ev): -3.4925 -3.4925 -2.4814 -2.4814 4.0311 4.0311 4.0541 4.0541 5.0868 5.0868 5.7650 5.7650 5.8003 5.8003 7.3369 7.3369 8.3549 8.3549 8.8170 8.8170 8.9893 8.9893 11.1018 11.1018 11.5001 11.5001 13.9067 13.9067 14.7942 14.7942 k = 0.0000 0.0000 0.3556 ( 1872 PWs) bands (ev): -3.4600 -3.4600 -2.5262 -2.5262 4.0331 4.0331 4.0554 4.0554 5.1214 5.1214 5.7683 5.7683 5.7997 5.7997 7.3495 7.3495 8.3782 8.3782 8.7339 8.7339 8.9813 8.9813 11.1177 11.1177 11.5177 11.5177 13.9623 13.9623 14.7792 14.7792 k = 0.0000 0.0000 0.3683 ( 1890 PWs) bands (ev): -3.4347 -3.4347 -2.5604 -2.5604 4.0345 4.0345 4.0564 4.0564 5.1461 5.1461 5.7708 5.7708 5.7991 5.7991 7.3591 7.3591 8.4080 8.4080 8.6602 8.6602 8.9756 8.9756 11.1292 11.1292 11.5305 11.5305 14.0046 14.0046 14.7685 14.7685 k = 0.0000 0.0000 0.3810 ( 1890 PWs) bands (ev): -3.4184 -3.4184 -2.5820 -2.5820 4.0354 4.0354 4.0569 4.0569 5.1612 5.1612 5.7725 5.7725 5.7989 5.7989 7.3653 7.3653 8.4407 8.4407 8.6006 8.6006 8.9721 8.9721 11.1362 11.1362 11.5383 11.5383 14.0311 14.0311 14.7622 14.7622 k = 0.0000 0.0000 0.3937 ( 1890 PWs) bands (ev): -3.4128 -3.4128 -2.5894 -2.5894 4.0357 4.0357 4.0571 4.0571 5.1662 5.1662 5.7731 5.7731 5.7988 5.7988 7.3673 7.3673 8.4595 8.4595 8.5728 8.5728 8.9710 8.9710 11.1385 11.1385 11.5409 11.5409 14.0402 14.0402 14.7602 14.7602 k = 0.0000 0.0000 0.3937 ( 1890 PWs) bands (ev): -3.4128 -3.4128 -2.5894 -2.5894 4.0357 4.0357 4.0571 4.0571 5.1662 5.1662 5.7731 5.7731 5.7988 5.7988 7.3673 7.3673 8.4595 8.4595 8.5728 8.5728 8.9710 8.9710 11.1385 11.1385 11.5409 11.5409 14.0402 14.0402 14.7602 14.7602 k = 0.0111 0.0064 0.3937 ( 1890 PWs) bands (ev): -3.4116 -3.4116 -2.5889 -2.5889 4.0350 4.0350 4.0566 4.0566 5.1664 5.1664 5.7723 5.7723 5.7975 5.7975 7.3694 7.3694 8.4249 8.4249 8.5918 8.5918 8.9848 8.9848 11.1310 11.1310 11.5314 11.5314 14.0479 14.0479 14.7624 14.7624 k = 0.0222 0.0128 0.3937 ( 1894 PWs) bands (ev): -3.4080 -3.4080 -2.5873 -2.5873 4.0320 4.0320 4.0557 4.0557 5.1670 5.1670 5.7699 5.7699 5.7939 5.7939 7.3755 7.3755 8.3540 8.3540 8.6192 8.6192 9.0231 9.0231 11.1086 11.1086 11.5039 11.5039 14.0703 14.0703 14.7669 14.7669 k = 0.0333 0.0192 0.3937 ( 1890 PWs) bands (ev): -3.4021 -3.4021 -2.5845 -2.5845 4.0251 4.0251 4.0563 4.0563 5.1680 5.1680 5.7656 5.7656 5.7883 5.7883 7.3847 7.3847 8.2711 8.2711 8.6389 8.6389 9.0783 9.0783 11.0714 11.0714 11.4604 11.4604 14.1040 14.1040 14.7685 14.7685 k = 0.0444 0.0257 0.3937 ( 1882 PWs) bands (ev): -3.3938 -3.3938 -2.5808 -2.5808 4.0139 4.0139 4.0591 4.0591 5.1693 5.1693 5.7589 5.7589 5.7814 5.7814 7.3955 7.3955 8.1848 8.1848 8.6515 8.6515 9.1420 9.1420 11.0196 11.0196 11.4043 11.4043 14.1438 14.1438 14.7659 14.7659 k = 0.0556 0.0321 0.3937 ( 1882 PWs) bands (ev): -3.3832 -3.3832 -2.5759 -2.5759 3.9986 3.9986 4.0637 4.0637 5.1707 5.1707 5.7488 5.7488 5.7737 5.7737 7.4055 7.4055 8.1008 8.1008 8.6593 8.6593 9.2078 9.2078 10.9541 10.9541 11.3391 11.3391 14.1823 14.1823 14.7656 14.7656 k = 0.0667 0.0385 0.3937 ( 1878 PWs) bands (ev): -3.3702 -3.3702 -2.5700 -2.5700 3.9800 3.9800 4.0698 4.0698 5.1722 5.1722 5.7351 5.7351 5.7661 5.7661 7.4107 7.4107 8.0247 8.0247 8.6641 8.6641 9.2713 9.2713 10.8761 10.8761 11.2680 11.2680 14.2108 14.2108 14.7778 14.7778 k = 0.0778 0.0449 0.3937 ( 1868 PWs) bands (ev): -3.3550 -3.3550 -2.5631 -2.5631 3.9585 3.9585 4.0773 4.0773 5.1734 5.1734 5.7177 5.7177 5.7586 5.7586 7.4055 7.4055 7.9632 7.9632 8.6670 8.6670 9.3289 9.3289 10.7879 10.7879 11.1937 11.1937 14.2223 14.2223 14.8108 14.8108 k = 0.0889 0.0513 0.3937 ( 1868 PWs) bands (ev): -3.3375 -3.3375 -2.5552 -2.5552 3.9345 3.9345 4.0860 4.0860 5.1740 5.1740 5.6970 5.6970 5.7510 5.7510 7.3842 7.3842 7.9225 7.9225 8.6683 8.6683 9.3775 9.3775 10.6929 10.6929 11.1179 11.1179 14.2150 14.2150 14.8662 14.8662 k = 0.1000 0.0577 0.3937 ( 1856 PWs) bands (ev): -3.3177 -3.3177 -2.5464 -2.5464 3.9086 3.9086 4.0959 4.0959 5.1736 5.1736 5.6735 5.6735 5.7432 5.7432 7.3440 7.3440 7.9059 7.9059 8.6685 8.6685 9.4138 9.4138 10.5955 10.5955 11.0418 11.0418 14.1926 14.1926 14.9398 14.9398 k = 0.1111 0.0642 0.3937 ( 1856 PWs) bands (ev): -3.2958 -3.2958 -2.5366 -2.5366 3.8809 3.8809 4.1066 4.1066 5.1714 5.1714 5.6473 5.6473 5.7353 5.7353 7.2873 7.2873 7.9110 7.9110 8.6674 8.6674 9.4341 9.4341 10.5008 10.5008 10.9660 10.9660 14.1603 14.1603 15.0242 15.0242 k = 0.1222 0.0706 0.3937 ( 1860 PWs) bands (ev): -3.2718 -3.2718 -2.5259 -2.5259 3.8519 3.8519 4.1183 4.1183 5.1666 5.1666 5.6192 5.6192 5.7274 5.7274 7.2198 7.2198 7.9320 7.9320 8.6653 8.6653 9.4346 9.4346 10.4144 10.4144 10.8911 10.8911 14.1228 14.1228 15.1108 15.1108 k = 0.1333 0.0770 0.3937 ( 1860 PWs) bands (ev): -3.2457 -3.2457 -2.5144 -2.5144 3.8219 3.8219 4.1308 4.1308 5.1580 5.1580 5.5900 5.5900 5.7197 5.7197 7.1471 7.1471 7.9630 7.9630 8.6618 8.6618 9.4119 9.4119 10.3415 10.3415 10.8179 10.8179 14.0835 14.0835 15.1883 15.1883 k = 0.1444 0.0834 0.3937 ( 1864 PWs) bands (ev): -3.2176 -3.2176 -2.5021 -2.5021 3.7914 3.7914 4.1441 4.1441 5.1441 5.1441 5.5610 5.5610 5.7125 5.7125 7.0733 7.0733 7.9989 7.9989 8.6569 8.6569 9.3651 9.3651 10.2850 10.2850 10.7468 10.7468 14.0446 14.0446 15.2414 15.2414 k = 0.1556 0.0898 0.3937 ( 1864 PWs) bands (ev): -3.1876 -3.1876 -2.4890 -2.4890 3.7606 3.7606 4.1580 4.1580 5.1231 5.1231 5.5336 5.5336 5.7059 5.7059 7.0012 7.0012 8.0359 8.0359 8.6498 8.6498 9.2971 9.2971 10.2447 10.2447 10.6786 10.6786 14.0075 14.0075 15.2577 15.2577 k = 0.1667 0.0962 0.3937 ( 1868 PWs) bands (ev): -3.1557 -3.1557 -2.4752 -2.4752 3.7297 3.7297 4.1725 4.1725 5.0933 5.0933 5.5094 5.5094 5.7002 5.7002 6.9326 6.9326 8.0704 8.0704 8.6391 8.6391 9.2148 9.2148 10.2170 10.2170 10.6140 10.6140 13.9734 13.9734 15.2400 15.2400 k = 0.1778 0.1026 0.3937 ( 1872 PWs) bands (ev): -3.1220 -3.1220 -2.4607 -2.4607 3.6991 3.6991 4.1875 4.1875 5.0536 5.0536 5.4897 5.4897 5.6958 5.6958 6.8686 6.8686 8.0987 8.0987 8.6218 8.6218 9.1283 9.1283 10.1976 10.1976 10.5541 10.5541 13.9429 13.9429 15.2020 15.2020 k = 0.1889 0.1091 0.3937 ( 1874 PWs) bands (ev): -3.0867 -3.0867 -2.4456 -2.4456 3.6690 3.6690 4.2027 4.2027 5.0036 5.0036 5.4751 5.4751 5.6927 5.6927 6.8098 6.8098 8.1174 8.1174 8.5918 8.5918 9.0506 9.0506 10.1821 10.1821 10.4997 10.4997 13.9166 13.9166 15.1544 15.1544 k = 0.2000 0.1155 0.3937 ( 1870 PWs) bands (ev): -3.0499 -3.0499 -2.4300 -2.4300 3.6395 3.6395 4.2181 4.2181 4.9441 4.9441 5.4652 5.4652 5.6913 5.6913 6.7564 6.7564 8.1226 8.1226 8.5422 8.5422 8.9951 8.9951 10.1669 10.1669 10.4521 10.4521 13.8946 13.8946 15.1033 15.1033 k = 0.2111 0.1219 0.3937 ( 1870 PWs) bands (ev): -3.0116 -3.0116 -2.4139 -2.4139 3.6108 3.6108 4.2336 4.2336 4.8764 4.8764 5.4595 5.4595 5.6916 5.6916 6.7083 6.7083 8.1098 8.1098 8.4723 8.4723 8.9691 8.9691 10.1498 10.1498 10.4120 10.4120 13.8774 13.8774 15.0517 15.0517 k = 0.2222 0.1283 0.3937 ( 1870 PWs) bands (ev): -2.9720 -2.9720 -2.3973 -2.3973 3.5829 3.5829 4.2489 4.2489 4.8021 4.8021 5.4570 5.4570 5.6937 5.6937 6.6655 6.6655 8.0734 8.0734 8.3922 8.3922 8.9690 8.9690 10.1295 10.1295 10.3802 10.3802 13.8649 13.8649 15.0010 15.0010 k = 0.2333 0.1347 0.3937 ( 1870 PWs) bands (ev): -2.9312 -2.9312 -2.3804 -2.3804 3.5559 3.5559 4.2640 4.2640 4.7228 4.7228 5.4572 5.4572 5.6978 5.6978 6.6275 6.6275 8.0083 8.0083 8.3157 8.3157 8.9868 8.9868 10.1060 10.1060 10.3562 10.3562 13.8571 13.8571 14.9521 14.9521 k = 0.2444 0.1411 0.3937 ( 1862 PWs) bands (ev): -2.8894 -2.8894 -2.3631 -2.3631 3.5298 3.5298 4.2787 4.2787 4.6403 4.6403 5.4597 5.4597 5.7037 5.7037 6.5940 6.5940 7.9150 7.9150 8.2500 8.2500 9.0155 9.0155 10.0802 10.0802 10.3395 10.3395 13.8540 13.8540 14.9054 14.9054 k = 0.2556 0.1475 0.3937 ( 1862 PWs) bands (ev): -2.8469 -2.8469 -2.3456 -2.3456 3.5043 3.5043 4.2928 4.2928 4.5559 4.5559 5.4641 5.4641 5.7112 5.7112 6.5644 6.5644 7.8014 7.8014 8.1925 8.1925 9.0499 9.0499 10.0534 10.0534 10.3290 10.3290 13.8555 13.8555 14.8613 14.8613 k = 0.2667 0.1540 0.3937 ( 1858 PWs) bands (ev): -2.8037 -2.8037 -2.3278 -2.3278 3.4793 3.4793 4.3062 4.3062 4.4712 4.4712 5.4702 5.4702 5.7202 5.7202 6.5383 6.5383 7.6765 7.6765 8.1382 8.1382 9.0862 9.0862 10.0269 10.0269 10.3240 10.3240 13.8614 13.8614 14.8197 14.8197 k = 0.2778 0.1604 0.3937 ( 1850 PWs) bands (ev): -2.7601 -2.7601 -2.3098 -2.3098 3.4544 3.4544 4.3185 4.3185 4.3879 4.3879 5.4780 5.4780 5.7304 5.7304 6.5152 6.5152 7.5465 7.5465 8.0839 8.0839 9.1218 9.1218 10.0016 10.0016 10.3241 10.3241 13.8715 13.8715 14.7809 14.7809 k = 0.2889 0.1668 0.3937 ( 1854 PWs) bands (ev): -2.7164 -2.7164 -2.2917 -2.2917 3.4292 3.4292 4.3048 4.3048 4.3321 4.3321 5.4874 5.4874 5.7416 5.7416 6.4947 6.4947 7.4152 7.4152 8.0282 8.0282 9.1546 9.1546 9.9781 9.9781 10.3291 10.3291 13.8857 13.8857 14.7447 14.7447 k = 0.3000 0.1732 0.3937 ( 1856 PWs) bands (ev): -2.6728 -2.6728 -2.2734 -2.2734 3.4029 3.4029 4.2287 4.2287 4.3417 4.3417 5.4985 5.4985 5.7534 5.7534 6.4761 6.4761 7.2850 7.2850 7.9707 7.9707 9.1831 9.1831 9.9567 9.9567 10.3391 10.3391 13.9037 13.9037 14.7113 14.7113 k = 0.3111 0.1796 0.3937 ( 1852 PWs) bands (ev): -2.6296 -2.6296 -2.2551 -2.2551 3.3749 3.3749 4.1572 4.1572 4.3512 4.3512 5.5111 5.5111 5.7657 5.7657 6.4590 6.4590 7.1579 7.1579 7.9113 7.9113 9.2063 9.2063 9.9377 9.9377 10.3540 10.3540 13.9252 13.9252 14.6807 14.6807 k = 0.3222 0.1860 0.3937 ( 1846 PWs) bands (ev): -2.5871 -2.5871 -2.2365 -2.2365 3.3445 3.3445 4.0924 4.0924 4.3597 4.3597 5.5250 5.5250 5.7782 5.7782 6.4426 6.4426 7.0357 7.0357 7.8504 7.8504 9.2238 9.2238 9.9209 9.9209 10.3737 10.3737 13.9498 13.9498 14.6529 14.6529 k = 0.3333 0.1925 0.3937 ( 1846 PWs) bands (ev): -2.5457 -2.5457 -2.2179 -2.2179 3.3109 3.3109 4.0357 4.0357 4.3671 4.3671 5.5400 5.5400 5.7905 5.7905 6.4257 6.4257 6.9202 6.9202 7.7884 7.7884 9.2353 9.2353 9.9063 9.9063 10.3977 10.3977 13.9771 13.9771 14.6280 14.6280 k = 0.3444 0.1989 0.3937 ( 1838 PWs) bands (ev): -2.5058 -2.5058 -2.1991 -2.1991 3.2737 3.2737 3.9882 3.9882 4.3734 4.3734 5.5555 5.5555 5.8024 5.8024 6.4067 6.4067 6.8142 6.8142 7.7258 7.7258 9.2413 9.2413 9.8939 9.8939 10.4255 10.4255 14.0067 14.0067 14.6061 14.6061 k = 0.3556 0.2053 0.3937 ( 1838 PWs) bands (ev): -2.4677 -2.4677 -2.1801 -2.1801 3.2329 3.2329 3.9501 3.9501 4.3787 4.3787 5.5708 5.5708 5.8137 5.8137 6.3833 6.3833 6.7208 6.7208 7.6629 7.6629 9.2421 9.2421 9.8833 9.8833 10.4562 10.4562 14.0380 14.0380 14.5875 14.5875 k = 0.3667 0.2117 0.3937 ( 1834 PWs) bands (ev): -2.4318 -2.4318 -2.1609 -2.1609 3.1889 3.1889 3.9214 3.9214 4.3831 4.3831 5.5848 5.5848 5.8245 5.8245 6.3523 6.3523 6.6444 6.6444 7.6004 7.6004 9.2387 9.2387 9.8744 9.8744 10.4889 10.4889 14.0702 14.0702 14.5724 14.5724 k = 0.3778 0.2181 0.3937 ( 1830 PWs) bands (ev): -2.3986 -2.3986 -2.1415 -2.1415 3.1428 3.1428 3.9014 3.9014 4.3866 4.3866 5.5961 5.5961 5.8347 5.8347 6.3120 6.3120 6.5880 6.5880 7.5388 7.5388 9.2319 9.2319 9.8670 9.8670 10.5228 10.5228 14.1026 14.1026 14.5611 14.5611 k = 0.3889 0.2245 0.3937 ( 1832 PWs) bands (ev): -2.3683 -2.3683 -2.1221 -2.1221 3.0956 3.0956 3.8892 3.8892 4.3893 4.3893 5.6028 5.6028 5.8447 5.8447 6.2650 6.2650 6.5506 6.5506 7.4786 7.4786 9.2226 9.2226 9.8609 9.8609 10.5569 10.5569 14.1341 14.1341 14.5542 14.5542 k = 0.4000 0.2309 0.3937 ( 1844 PWs) bands (ev): -2.3412 -2.3412 -2.1026 -2.1026 3.0487 3.0487 3.8834 3.8834 4.3913 4.3913 5.6027 5.6027 5.8551 5.8551 6.2172 6.2172 6.5270 6.5270 7.4204 7.4204 9.2116 9.2116 9.8558 9.8558 10.5903 10.5903 14.1636 14.1636 14.5520 14.5520 k = 0.4111 0.2374 0.3937 ( 1844 PWs) bands (ev): -2.3173 -2.3173 -2.0835 -2.0835 3.0035 3.0035 3.8829 3.8829 4.3928 4.3928 5.5944 5.5944 5.8666 5.8666 6.1750 6.1750 6.5127 6.5127 7.3649 7.3649 9.1998 9.1998 9.8516 9.8516 10.6222 10.6222 14.1898 14.1898 14.5550 14.5550 k = 0.4222 0.2438 0.3937 ( 1844 PWs) bands (ev): -2.2967 -2.2967 -2.0651 -2.0651 2.9610 2.9610 3.8863 3.8863 4.3938 4.3938 5.5775 5.5775 5.8793 5.8793 6.1413 6.1413 6.5039 6.5039 7.3128 7.3128 9.1878 9.1878 9.8482 9.8482 10.6520 10.6520 14.2120 14.2120 14.5630 14.5630 k = 0.4333 0.2502 0.3937 ( 1840 PWs) bands (ev): -2.2794 -2.2794 -2.0479 -2.0479 2.9222 2.9222 3.8926 3.8926 4.3944 4.3944 5.5539 5.5539 5.8931 5.8931 6.1170 6.1170 6.4986 6.4986 7.2649 7.2649 9.1761 9.1761 9.8454 9.8454 10.6789 10.6789 14.2297 14.2297 14.5756 14.5756 k = 0.4444 0.2566 0.3937 ( 1844 PWs) bands (ev): -2.2651 -2.2651 -2.0322 -2.0322 2.8880 2.8880 3.9003 3.9003 4.3947 4.3947 5.5264 5.5264 5.9068 5.9068 6.1008 6.1008 6.4955 6.4955 7.2220 7.2220 9.1655 9.1655 9.8433 9.8433 10.7026 10.7026 14.2429 14.2429 14.5913 14.5913 k = 0.4556 0.2630 0.3937 ( 1844 PWs) bands (ev): -2.2536 -2.2536 -2.0187 -2.0187 2.8591 2.8591 3.9086 3.9086 4.3949 4.3949 5.4985 5.4985 5.9196 5.9196 6.0911 6.0911 6.4938 6.4938 7.1851 7.1851 9.1562 9.1562 9.8416 9.8416 10.7225 10.7225 14.2523 14.2523 14.6083 14.6083 k = 0.4667 0.2694 0.3937 ( 1844 PWs) bands (ev): -2.2449 -2.2449 -2.0076 -2.0076 2.8360 2.8360 3.9162 3.9162 4.3950 4.3950 5.4734 5.4734 5.9304 5.9304 6.0859 6.0859 6.4929 6.4929 7.1550 7.1550 9.1486 9.1486 9.8403 9.8403 10.7383 10.7383 14.2585 14.2585 14.6245 14.6245 k = 0.4778 0.2758 0.3937 ( 1840 PWs) bands (ev): -2.2388 -2.2388 -1.9995 -1.9995 2.8193 2.8193 3.9224 3.9224 4.3950 4.3950 5.4537 5.4537 5.9386 5.9386 6.0837 6.0837 6.4926 6.4926 7.1328 7.1328 9.1430 9.1430 9.8395 9.8395 10.7498 10.7498 14.2624 14.2624 14.6378 14.6378 k = 0.4889 0.2823 0.3937 ( 1840 PWs) bands (ev): -2.2352 -2.2352 -1.9945 -1.9945 2.8091 2.8091 3.9265 3.9265 4.3950 4.3950 5.4412 5.4412 5.9435 5.9435 6.0830 6.0830 6.4925 6.4925 7.1191 7.1191 9.1395 9.1395 9.8389 9.8389 10.7568 10.7568 14.2645 14.2645 14.6465 14.6465 k = 0.5000 0.2887 0.3937 ( 1844 PWs) bands (ev): -2.2340 -2.2340 -1.9928 -1.9928 2.8057 2.8057 3.9279 3.9279 4.3949 4.3949 5.4368 5.4368 5.9451 5.9451 6.0828 6.0828 6.4925 6.4925 7.1145 7.1145 9.1384 9.1384 9.8388 9.8388 10.7591 10.7591 14.2652 14.2652 14.6495 14.6495 k = 0.5000 0.2887 0.3937 ( 1844 PWs) bands (ev): -2.2340 -2.2340 -1.9928 -1.9928 2.8057 2.8057 3.9279 3.9279 4.3949 4.3949 5.4368 5.4368 5.9451 5.9451 6.0828 6.0828 6.4925 6.4925 7.1145 7.1145 9.1384 9.1384 9.8388 9.8388 10.7591 10.7591 14.2652 14.2652 14.6495 14.6495 k = 0.4936 0.2998 0.3937 ( 1840 PWs) bands (ev): -2.2334 -2.2334 -1.9928 -1.9928 2.8073 2.8073 3.9257 3.9257 4.3983 4.3983 5.4366 5.4366 5.9449 5.9449 6.0825 6.0825 6.4884 6.4884 7.1113 7.1113 9.1074 9.1074 9.8682 9.8682 10.7667 10.7667 14.2708 14.2708 14.6525 14.6525 k = 0.4872 0.3109 0.3937 ( 1836 PWs) bands (ev): -2.2315 -2.2315 -1.9926 -1.9926 2.8122 2.8122 3.9196 3.9196 4.4084 4.4084 5.4359 5.4359 5.9442 5.9442 6.0815 6.0815 6.4763 6.4763 7.1021 7.1021 9.0265 9.0265 9.9444 9.9444 10.7892 10.7892 14.2874 14.2874 14.6616 14.6616 k = 0.4808 0.3220 0.3937 ( 1836 PWs) bands (ev): -2.2284 -2.2284 -1.9924 -1.9924 2.8204 2.8204 3.9099 3.9099 4.4245 4.4245 5.4346 5.4346 5.9428 5.9428 6.0797 6.0797 6.4560 6.4560 7.0879 7.0879 8.9164 8.9164 10.0466 10.0466 10.8258 10.8258 14.3151 14.3151 14.6769 14.6769 k = 0.4744 0.3331 0.3937 ( 1840 PWs) bands (ev): -2.2241 -2.2241 -1.9920 -1.9920 2.8318 2.8318 3.8974 3.8974 4.4460 4.4460 5.4326 5.4326 5.9404 5.9404 6.0772 6.0772 6.4279 6.4279 7.0701 7.0701 8.7910 8.7910 10.1610 10.1610 10.8751 10.8751 14.3537 14.3537 14.6986 14.6986 k = 0.4679 0.3442 0.3937 ( 1840 PWs) bands (ev): -2.2186 -2.2186 -1.9916 -1.9916 2.8464 2.8464 3.8828 3.8828 4.4721 4.4721 5.4296 5.4296 5.9364 5.9364 6.0739 6.0739 6.3926 6.3926 7.0501 7.0501 8.6576 8.6576 10.2801 10.2801 10.9354 10.9354 14.4032 14.4032 14.7271 14.7271 k = 0.4615 0.3553 0.3937 ( 1836 PWs) bands (ev): -2.2120 -2.2120 -1.9911 -1.9911 2.8642 2.8642 3.8668 3.8668 4.5022 4.5022 5.4255 5.4255 5.9299 5.9299 6.0698 6.0698 6.3517 6.3517 7.0294 7.0294 8.5202 8.5202 10.4000 10.4000 11.0048 11.0048 14.4633 14.4633 14.7627 14.7627 k = 0.4551 0.3664 0.3937 ( 1836 PWs) bands (ev): -2.2043 -2.2043 -1.9906 -1.9906 2.8851 2.8851 3.8498 3.8498 4.5355 4.5355 5.4198 5.4198 5.9193 5.9193 6.0647 6.0647 6.3074 6.3074 7.0090 7.0090 8.3812 8.3812 10.5184 10.5184 11.0811 11.0811 14.5337 14.5337 14.8059 14.8059 k = 0.4487 0.3775 0.3937 ( 1840 PWs) bands (ev): -2.1956 -2.1956 -1.9900 -1.9900 2.9091 2.9091 3.8325 3.8325 4.5716 4.5716 5.4119 5.4119 5.9028 5.9028 6.0587 6.0587 6.2632 6.2632 6.9897 6.9897 8.2421 8.2421 10.6339 10.6339 11.1623 11.1623 14.6139 14.6139 14.8573 14.8573 k = 0.4423 0.3886 0.3937 ( 1840 PWs) bands (ev): -2.1860 -2.1860 -1.9894 -1.9894 2.9361 2.9361 3.8150 3.8150 4.6099 4.6099 5.4009 5.4009 5.8780 5.8780 6.0524 6.0524 6.2231 6.2231 6.9719 6.9719 8.1041 8.1041 10.7455 10.7455 11.2462 11.2462 14.7034 14.7034 14.9176 14.9176 k = 0.4359 0.3997 0.3937 ( 1840 PWs) bands (ev): -2.1755 -2.1755 -1.9887 -1.9887 2.9661 2.9661 3.7977 3.7977 4.6499 4.6499 5.3857 5.3857 5.8440 5.8440 6.0461 6.0461 6.1900 6.1900 6.9554 6.9554 7.9680 7.9680 10.8527 10.8527 11.3308 11.3308 14.8013 14.8013 14.9875 14.9875 k = 0.4295 0.4108 0.3937 ( 1844 PWs) bands (ev): -2.1642 -2.1642 -1.9881 -1.9881 2.9988 2.9988 3.7809 3.7809 4.6912 4.6912 5.3647 5.3647 5.8024 5.8024 6.0405 6.0405 6.1649 6.1649 6.9403 6.9403 7.8347 7.8347 10.9550 10.9550 11.4143 11.4143 14.9062 14.9062 15.0679 15.0679 k = 0.4231 0.4219 0.3937 ( 1850 PWs) bands (ev): -2.1523 -2.1523 -1.9875 -1.9875 3.0343 3.0343 3.7646 3.7646 4.7330 4.7330 5.3363 5.3363 5.7576 5.7576 6.0356 6.0356 6.1465 6.1465 6.9263 6.9263 7.7049 7.7049 11.0521 11.0521 11.4952 11.4952 15.0167 15.0167 15.1597 15.1597 k = 0.4167 0.4330 0.3937 ( 1850 PWs) bands (ev): -2.1398 -2.1398 -1.9870 -1.9870 3.0723 3.0723 3.7489 3.7489 4.7742 4.7742 5.2995 5.2995 5.7147 5.7147 6.0313 6.0313 6.1330 6.1330 6.9133 6.9133 7.5794 7.5794 11.1437 11.1437 11.5721 11.5721 15.1311 15.1311 15.2637 15.2637 k = 0.4103 0.4441 0.3937 ( 1850 PWs) bands (ev): -2.1270 -2.1270 -1.9865 -1.9865 3.1126 3.1126 3.7340 3.7340 4.8129 4.8129 5.2554 5.2554 5.6774 5.6774 6.0271 6.0271 6.1226 6.1226 6.9009 6.9009 7.4592 7.4592 11.2297 11.2297 11.6439 11.6439 15.2482 15.2482 15.3796 15.3796 k = 0.4038 0.4552 0.3937 ( 1850 PWs) bands (ev): -2.1138 -2.1138 -1.9862 -1.9862 3.1550 3.1550 3.7200 3.7200 4.8452 4.8452 5.2087 5.2087 5.6474 5.6474 6.0223 6.0223 6.1140 6.1140 6.8892 6.8892 7.3451 7.3451 11.3098 11.3098 11.7100 11.7100 15.3680 15.3680 15.5059 15.5059 k = 0.3974 0.4663 0.3937 ( 1850 PWs) bands (ev): -2.1005 -2.1005 -1.9859 -1.9859 3.1991 3.1991 3.7069 3.7069 4.8633 4.8633 5.1695 5.1695 5.6242 5.6242 6.0163 6.0163 6.1062 6.1062 6.8778 6.8778 7.2382 7.2382 11.3838 11.3838 11.7698 11.7698 15.4908 15.4908 15.6399 15.6399 k = 0.3910 0.4774 0.3937 ( 1846 PWs) bands (ev): -2.0873 -2.0873 -1.9859 -1.9859 3.2444 3.2444 3.6948 3.6948 4.8559 4.8559 5.1519 5.1519 5.6065 5.6065 6.0085 6.0085 6.0984 6.0984 6.8666 6.8666 7.1399 7.1399 11.4514 11.4514 11.8232 11.8232 15.6169 15.6169 15.7787 15.7787 k = 0.3846 0.4885 0.3937 ( 1846 PWs) bands (ev): -2.0743 -2.0743 -1.9860 -1.9860 3.2904 3.2904 3.6838 3.6838 4.8197 4.8197 5.1621 5.1621 5.5928 5.5928 5.9977 5.9977 6.0906 6.0906 6.8554 6.8554 7.0516 7.0516 11.5125 11.5125 11.8702 11.8702 15.7456 15.7456 15.9195 15.9195 k = 0.3782 0.4996 0.3937 ( 1846 PWs) bands (ev): -2.0617 -2.0617 -1.9864 -1.9864 3.3361 3.3361 3.6741 3.6741 4.7646 4.7646 5.1924 5.1924 5.5821 5.5821 5.9826 5.9826 6.0826 6.0826 6.8439 6.8439 6.9749 6.9749 11.5667 11.5667 11.9108 11.9108 15.8761 15.8761 16.0596 16.0596 k = 0.3718 0.5107 0.3937 ( 1854 PWs) bands (ev): -2.0497 -2.0497 -1.9870 -1.9870 3.3805 3.3805 3.6660 3.6660 4.7021 4.7021 5.2332 5.2332 5.5738 5.5738 5.9620 5.9620 6.0751 6.0751 6.8314 6.8314 6.9116 6.9116 11.6137 11.6137 11.9455 11.9455 16.0067 16.0067 16.1963 16.1963 k = 0.3654 0.5218 0.3937 ( 1858 PWs) bands (ev): -2.0386 -2.0386 -1.9879 -1.9879 3.4220 3.4220 3.6598 3.6598 4.6395 4.6395 5.2785 5.2785 5.5677 5.5677 5.9351 5.9351 6.0685 6.0685 6.8159 6.8159 6.8645 6.8645 11.6535 11.6535 11.9745 11.9745 16.1356 16.1356 16.3266 16.3266 k = 0.3590 0.5329 0.3937 ( 1862 PWs) bands (ev): -2.0285 -2.0285 -1.9890 -1.9890 3.4586 3.4586 3.6562 3.6562 4.5817 4.5817 5.3241 5.3241 5.5644 5.5644 5.9023 5.9023 6.0632 6.0632 6.7953 6.7953 6.8359 6.8359 11.6857 11.6857 11.9981 11.9981 16.2604 16.2604 16.4478 16.4478 k = 0.3526 0.5440 0.3937 ( 1856 PWs) bands (ev): -2.0198 -2.0198 -1.9903 -1.9903 3.4878 3.4878 3.6558 3.6558 4.5323 4.5323 5.3662 5.3662 5.5653 5.5653 5.8653 5.8653 6.0591 6.0591 6.7750 6.7750 6.8201 6.8201 11.7105 11.7105 12.0166 12.0166 16.3787 16.3787 16.5563 16.5563 k = 0.3462 0.5551 0.3937 ( 1856 PWs) bands (ev): -2.0129 -2.0129 -1.9916 -1.9916 3.5079 3.5079 3.6584 3.6584 4.4943 4.4943 5.3997 5.3997 5.5720 5.5720 5.8277 5.8277 6.0563 6.0563 6.7614 6.7614 6.8096 6.8096 11.7278 11.7278 12.0299 12.0299 16.4870 16.4870 16.6475 16.6475 k = 0.3397 0.5662 0.3937 ( 1856 PWs) bands (ev): -2.0083 -2.0083 -1.9926 -1.9926 3.5185 3.5185 3.6622 3.6622 4.4705 4.4705 5.4198 5.4198 5.5836 5.5836 5.7965 5.7965 6.0545 6.0545 6.7551 6.7551 6.8022 6.8022 11.7379 11.7379 12.0381 12.0381 16.5774 16.5774 16.7121 16.7121 k = 0.3333 0.5774 0.3937 ( 1854 PWs) bands (ev): -2.0067 -2.0067 -1.9930 -1.9930 3.5216 3.5216 3.6640 3.6640 4.4624 4.4624 5.4260 5.4260 5.5906 5.5906 5.7832 5.7832 6.0539 6.0539 6.7539 6.7539 6.7992 6.7992 11.7412 11.7412 12.0409 12.0409 16.6202 16.6202 16.7360 16.7360 k = 0.3333 0.5774 0.3937 ( 1854 PWs) bands (ev): -2.0067 -2.0067 -1.9930 -1.9930 3.5216 3.5216 3.6640 3.6640 4.4624 4.4624 5.4260 5.4260 5.5906 5.5906 5.7832 5.7832 6.0539 6.0539 6.7539 6.7539 6.7992 6.7992 11.7412 11.7412 12.0409 12.0409 16.6202 16.6202 16.7360 16.7360 k = 0.3269 0.5662 0.3937 ( 1854 PWs) bands (ev): -2.0080 -2.0080 -1.9930 -1.9930 3.5193 3.5193 3.6616 3.6616 4.4703 4.4703 5.4209 5.4209 5.5818 5.5818 5.7977 5.7977 6.0546 6.0546 6.7536 6.7536 6.8034 6.8034 11.7380 11.7380 12.0380 12.0380 16.5825 16.5825 16.7074 16.7074 k = 0.3205 0.5551 0.3937 ( 1858 PWs) bands (ev): -2.0111 -2.0111 -1.9940 -1.9940 3.5134 3.5134 3.6542 3.6542 4.4930 4.4930 5.4067 5.4067 5.5608 5.5608 5.8347 5.8347 6.0571 6.0571 6.7514 6.7514 6.8167 6.8167 11.7289 11.7289 12.0293 12.0293 16.5091 16.5091 16.6436 16.6436 k = 0.3141 0.5440 0.3937 ( 1858 PWs) bands (ev): -2.0154 -2.0154 -1.9967 -1.9967 3.5052 3.5052 3.6427 3.6427 4.5280 4.5280 5.3848 5.3848 5.5384 5.5384 5.8826 5.8826 6.0624 6.0624 6.7476 6.7476 6.8383 6.8383 11.7143 11.7143 12.0145 12.0145 16.4261 16.4261 16.5662 16.5662 k = 0.3077 0.5329 0.3937 ( 1856 PWs) bands (ev): -2.0206 -2.0206 -2.0017 -2.0017 3.4957 3.4957 3.6287 3.6287 4.5722 4.5722 5.3567 5.3567 5.5207 5.5207 5.9319 5.9319 6.0737 6.0737 6.7437 6.7437 6.8664 6.8664 11.6943 11.6943 11.9937 11.9937 16.3396 16.3396 16.4827 16.4827 k = 0.3013 0.5218 0.3937 ( 1852 PWs) bands (ev): -2.0267 -2.0267 -2.0090 -2.0090 3.4856 3.4856 3.6138 3.6138 4.6222 4.6222 5.3250 5.3250 5.5094 5.5094 5.9731 5.9731 6.0973 6.0973 6.7404 6.7404 6.8998 6.8998 11.6692 11.6692 11.9671 11.9671 16.2518 16.2518 16.3962 16.3962 k = 0.2949 0.5107 0.3937 ( 1848 PWs) bands (ev): -2.0340 -2.0340 -2.0186 -2.0186 3.4759 3.4759 3.5992 3.5992 4.6748 4.6748 5.2924 5.2924 5.5049 5.5049 5.9988 5.9988 6.1389 6.1389 6.7386 6.7386 6.9377 6.9377 11.6390 11.6390 11.9350 11.9350 16.1637 16.1637 16.3083 16.3083 k = 0.2885 0.4996 0.3937 ( 1852 PWs) bands (ev): -2.0430 -2.0430 -2.0300 -2.0300 3.4672 3.4672 3.5856 3.5856 4.7268 4.7268 5.2610 5.2610 5.5074 5.5074 6.0119 6.0119 6.1947 6.1947 6.7389 6.7389 6.9799 6.9799 11.6035 11.6035 11.8982 11.8982 16.0759 16.0759 16.2202 16.2202 k = 0.2821 0.4885 0.3937 ( 1852 PWs) bands (ev): -2.0553 -2.0553 -2.0416 -2.0416 3.4602 3.4602 3.5737 3.5737 4.7751 4.7751 5.2322 5.2322 5.5180 5.5180 6.0188 6.0188 6.2576 6.2576 6.7420 6.7420 7.0259 7.0259 11.5622 11.5622 11.8576 11.8576 15.9889 15.9889 16.1324 16.1324 k = 0.2756 0.4774 0.3937 ( 1852 PWs) bands (ev): -2.0722 -2.0722 -2.0522 -2.0522 3.4553 3.4553 3.5640 3.5640 4.8169 4.8169 5.2068 5.2068 5.5373 5.5373 6.0232 6.0232 6.3236 6.3236 6.7487 6.7487 7.0756 7.0756 11.5147 11.5147 11.8142 11.8142 15.9030 15.9030 16.0457 16.0457 k = 0.2692 0.4663 0.3937 ( 1852 PWs) bands (ev): -2.0931 -2.0931 -2.0625 -2.0625 3.4523 3.4523 3.5573 3.5573 4.8502 4.8502 5.1853 5.1853 5.5659 5.5659 6.0268 6.0268 6.3904 6.3904 6.7601 6.7601 7.1289 7.1289 11.4603 11.4603 11.7695 11.7695 15.8183 15.8183 15.9605 15.9605 k = 0.2628 0.4552 0.3937 ( 1848 PWs) bands (ev): -2.1172 -2.1172 -2.0730 -2.0730 3.4507 3.4507 3.5545 3.5545 4.8739 4.8739 5.1676 5.1676 5.6030 5.6030 6.0310 6.0310 6.4568 6.4568 6.7774 6.7774 7.1858 7.1858 11.3987 11.3987 11.7244 11.7244 15.7352 15.7352 15.8771 15.8771 k = 0.2564 0.4441 0.3937 ( 1848 PWs) bands (ev): -2.1443 -2.1443 -2.0840 -2.0840 3.4496 3.4496 3.5570 3.5570 4.8884 4.8884 5.1535 5.1535 5.6462 5.6462 6.0369 6.0369 6.5216 6.5216 6.8020 6.8020 7.2461 7.2461 11.3295 11.3295 11.6799 11.6799 15.6538 15.6538 15.7959 15.7959 k = 0.2500 0.4330 0.3937 ( 1852 PWs) bands (ev): -2.1740 -2.1740 -2.0956 -2.0956 3.4480 3.4480 3.5660 3.5660 4.8951 4.8951 5.1427 5.1427 5.6919 5.6919 6.0463 6.0463 6.5842 6.5842 6.8351 6.8351 7.3099 7.3099 11.2531 11.2531 11.6364 11.6364 15.5744 15.5744 15.7170 15.7170 k = 0.2436 0.4219 0.3937 ( 1848 PWs) bands (ev): -2.2062 -2.2062 -2.1079 -2.1079 3.4455 3.4455 3.5820 3.5820 4.8955 4.8955 5.1350 5.1350 5.7352 5.7352 6.0614 6.0614 6.6450 6.6450 6.8775 6.8775 7.3772 7.3772 11.1698 11.1698 11.5942 11.5942 15.4973 15.4973 15.6407 15.6407 k = 0.2372 0.4108 0.3937 ( 1846 PWs) bands (ev): -2.2408 -2.2408 -2.1207 -2.1207 3.4424 3.4424 3.6047 3.6047 4.8911 4.8911 5.1301 5.1301 5.7712 5.7712 6.0838 6.0838 6.7056 6.7056 6.9287 6.9287 7.4479 7.4479 11.0805 11.0805 11.5532 11.5532 15.4225 15.4225 15.5670 15.5670 k = 0.2308 0.3997 0.3937 ( 1850 PWs) bands (ev): -2.2775 -2.2775 -2.1342 -2.1342 3.4392 3.4392 3.6336 3.6336 4.8833 4.8833 5.1279 5.1279 5.7968 5.7968 6.1142 6.1142 6.7684 6.7684 6.9873 6.9873 7.5221 7.5221 10.9858 10.9858 11.5133 11.5133 15.3505 15.3505 15.4960 15.4960 k = 0.2244 0.3886 0.3937 ( 1858 PWs) bands (ev): -2.3160 -2.3160 -2.1483 -2.1483 3.4363 3.4363 3.6680 3.6680 4.8731 4.8731 5.1286 5.1286 5.8116 5.8116 6.1505 6.1505 6.8361 6.8361 7.0517 7.0517 7.5999 7.5999 10.8867 10.8867 11.4743 11.4743 15.2814 15.2814 15.4277 15.4277 k = 0.2179 0.3775 0.3937 ( 1854 PWs) bands (ev): -2.3563 -2.3563 -2.1629 -2.1629 3.4343 3.4343 3.7072 3.7072 4.8612 4.8612 5.1320 5.1320 5.8176 5.8176 6.1896 6.1896 6.9104 6.9104 7.1205 7.1205 7.6812 7.6812 10.7838 10.7838 11.4360 11.4360 15.2154 15.2154 15.3622 15.3622 k = 0.2115 0.3664 0.3937 ( 1852 PWs) bands (ev): -2.3980 -2.3980 -2.1780 -2.1780 3.4336 3.4336 3.7504 3.7504 4.8485 4.8485 5.1381 5.1381 5.8171 5.8171 6.2285 6.2285 6.9917 6.9917 7.1932 7.1932 7.7660 7.7660 10.6778 10.6778 11.3984 11.3984 15.1529 15.1529 15.2993 15.2993 k = 0.2051 0.3553 0.3937 ( 1856 PWs) bands (ev): -2.4409 -2.4409 -2.1937 -2.1937 3.4344 3.4344 3.7968 3.7968 4.8356 4.8356 5.1466 5.1466 5.8120 5.8120 6.2653 6.2653 7.0785 7.0785 7.2700 7.2700 7.8543 7.8543 10.5695 10.5695 11.3611 11.3611 15.0938 15.0938 15.2392 15.2392 k = 0.1987 0.3442 0.3937 ( 1852 PWs) bands (ev): -2.4848 -2.4848 -2.2097 -2.2097 3.4368 3.4368 3.8456 3.8456 4.8234 4.8234 5.1575 5.1575 5.8038 5.8038 6.2997 6.2997 7.1683 7.1683 7.3524 7.3524 7.9460 7.9460 10.4595 10.4595 11.3243 11.3243 15.0383 15.0383 15.1818 15.1818 k = 0.1923 0.3331 0.3937 ( 1852 PWs) bands (ev): -2.5294 -2.5294 -2.2262 -2.2262 3.4411 3.4411 3.8958 3.8958 4.8126 4.8126 5.1703 5.1703 5.7935 5.7935 6.3318 6.3318 7.2568 7.2568 7.4427 7.4427 8.0412 8.0412 10.3482 10.3482 11.2876 11.2876 14.9866 14.9866 15.1272 15.1272 k = 0.1859 0.3220 0.3937 ( 1856 PWs) bands (ev): -2.5746 -2.5746 -2.2430 -2.2430 3.4474 3.4474 3.9462 3.9462 4.8041 4.8041 5.1850 5.1850 5.7817 5.7817 6.3622 6.3622 7.3405 7.3405 7.5429 7.5429 8.1397 8.1397 10.2364 10.2364 11.2513 11.2513 14.9387 14.9387 15.0754 15.0754 k = 0.1795 0.3109 0.3937 ( 1848 PWs) bands (ev): -2.6201 -2.6201 -2.2600 -2.2600 3.4557 3.4557 3.9955 3.9955 4.7990 4.7990 5.2012 5.2012 5.7691 5.7691 6.3915 6.3915 7.4174 7.4174 7.6534 7.6534 8.2413 8.2413 10.1246 10.1246 11.2150 11.2150 14.8945 14.8945 15.0263 15.0263 k = 0.1731 0.2998 0.3937 ( 1852 PWs) bands (ev): -2.6657 -2.6657 -2.2772 -2.2772 3.4661 3.4661 4.0422 4.0422 4.7984 4.7984 5.2188 5.2188 5.7561 5.7561 6.4204 6.4204 7.4876 7.4876 7.7726 7.7726 8.3460 8.3460 10.0133 10.0133 11.1789 11.1789 14.8540 14.8540 14.9802 14.9802 k = 0.1667 0.2887 0.3937 ( 1852 PWs) bands (ev): -2.7111 -2.7111 -2.2946 -2.2946 3.4785 3.4785 4.0847 4.0847 4.8035 4.8035 5.2375 5.2375 5.7432 5.7432 6.4497 6.4497 7.5521 7.5521 7.8981 7.8981 8.4534 8.4534 9.9033 9.9033 11.1430 11.1430 14.8168 14.8168 14.9371 14.9371 k = 0.1603 0.2776 0.3937 ( 1852 PWs) bands (ev): -2.7563 -2.7563 -2.3121 -2.3121 3.4931 3.4931 4.1215 4.1215 4.8152 4.8152 5.2571 5.2571 5.7307 5.7307 6.4800 6.4800 7.6115 7.6115 8.0279 8.0279 8.5631 8.5631 9.7953 9.7953 11.1073 11.1073 14.7829 14.7829 14.8971 14.8971 k = 0.1538 0.2665 0.3937 ( 1848 PWs) bands (ev): -2.8010 -2.8010 -2.3295 -2.3295 3.5097 3.5097 4.1513 4.1513 4.8342 4.8342 5.2774 5.2774 5.7190 5.7190 6.5118 6.5118 7.6662 7.6662 8.1603 8.1603 8.6747 8.6747 9.6903 9.6903 11.0719 11.0719 14.7517 14.7517 14.8603 14.8603 k = 0.1474 0.2554 0.3937 ( 1844 PWs) bands (ev): -2.8450 -2.8450 -2.3469 -2.3469 3.5283 3.5283 4.1737 4.1737 4.8601 4.8601 5.2984 5.2984 5.7084 5.7084 6.5458 6.5458 7.7164 7.7164 8.2940 8.2940 8.7870 8.7870 9.5899 9.5899 11.0369 11.0369 14.7230 14.7230 14.8269 14.8269 k = 0.1410 0.2443 0.3937 ( 1848 PWs) bands (ev): -2.8882 -2.8882 -2.3641 -2.3641 3.5488 3.5488 4.1885 4.1885 4.8922 4.8922 5.3198 5.3198 5.6992 5.6992 6.5824 6.5824 7.7619 7.7619 8.4277 8.4277 8.8974 8.8974 9.4969 9.4969 11.0027 11.0027 14.6961 14.6961 14.7968 14.7968 k = 0.1346 0.2332 0.3937 ( 1856 PWs) bands (ev): -2.9304 -2.9304 -2.3812 -2.3812 3.5711 3.5711 4.1965 4.1965 4.9287 4.9287 5.3419 5.3419 5.6917 5.6917 6.6222 6.6222 7.8024 7.8024 8.5600 8.5600 8.9995 8.9995 9.4183 9.4183 10.9695 10.9695 14.6708 14.6708 14.7699 14.7699 k = 0.1282 0.2221 0.3937 ( 1864 PWs) bands (ev): -2.9715 -2.9715 -2.3980 -2.3980 3.5950 3.5950 4.1989 4.1989 4.9676 4.9676 5.3649 5.3649 5.6861 5.6861 6.6657 6.6657 7.8376 7.8376 8.6897 8.6897 9.0732 9.0732 9.3749 9.3749 10.9380 10.9380 14.6469 14.6469 14.7458 14.7458 k = 0.1218 0.2110 0.3937 ( 1860 PWs) bands (ev): -3.0114 -3.0114 -2.4144 -2.4144 3.6206 3.6206 4.1967 4.1967 5.0066 5.0066 5.3889 5.3889 5.6828 5.6828 6.7134 6.7134 7.8670 7.8670 8.8151 8.8151 9.0829 9.0829 9.4029 9.4029 10.9088 10.9088 14.6241 14.6241 14.7240 14.7240 k = 0.1154 0.1999 0.3937 ( 1868 PWs) bands (ev): -3.0499 -3.0499 -2.4304 -2.4304 3.6473 3.6473 4.1911 4.1911 5.0435 5.0435 5.4142 5.4142 5.6817 5.6817 6.7654 6.7654 7.8901 7.8901 8.9326 8.9326 9.0420 9.0420 9.4913 9.4913 10.8831 10.8831 14.6024 14.6024 14.7041 14.7041 k = 0.1090 0.1887 0.3937 ( 1868 PWs) bands (ev): -3.0868 -3.0868 -2.4460 -2.4460 3.6753 3.6753 4.1830 4.1830 5.0766 5.0766 5.4413 5.4413 5.6828 5.6828 6.8220 6.8220 7.9065 7.9065 8.9714 8.9714 9.0565 9.0565 9.6035 9.6035 10.8621 10.8621 14.5815 14.5815 14.6856 14.6856 k = 0.1026 0.1776 0.3937 ( 1868 PWs) bands (ev): -3.1222 -3.1222 -2.4610 -2.4610 3.7042 3.7042 4.1732 4.1732 5.1047 5.1047 5.4701 5.4701 5.6861 5.6861 6.8833 6.8833 7.9157 7.9157 8.9161 8.9161 9.1552 9.1552 9.7242 9.7242 10.8476 10.8476 14.5610 14.5610 14.6687 14.6687 k = 0.0962 0.1665 0.3937 ( 1864 PWs) bands (ev): -3.1559 -3.1559 -2.4754 -2.4754 3.7338 3.7338 4.1623 4.1623 5.1273 5.1273 5.5003 5.5003 5.6912 5.6912 6.9488 6.9488 7.9179 7.9179 8.8626 8.8626 9.2448 9.2448 9.8483 9.8483 10.8415 10.8415 14.5403 14.5403 14.6539 14.6539 k = 0.0897 0.1554 0.3937 ( 1868 PWs) bands (ev): -3.1878 -3.1878 -2.4892 -2.4892 3.7638 3.7638 4.1508 4.1508 5.1444 5.1444 5.5314 5.5314 5.6977 5.6977 7.0181 7.0181 7.9135 7.9135 8.8161 8.8161 9.3194 9.3194 9.9736 9.9736 10.8459 10.8459 14.5183 14.5183 14.6421 14.6421 k = 0.0833 0.1443 0.3937 ( 1868 PWs) bands (ev): -3.2178 -3.2178 -2.5022 -2.5022 3.7939 3.7939 4.1390 4.1390 5.1569 5.1569 5.5628 5.5628 5.7055 5.7055 7.0901 7.0901 7.9039 7.9039 8.7776 8.7776 9.3763 9.3763 10.0987 10.0987 10.8625 10.8625 14.4940 14.4940 14.6345 14.6345 k = 0.0769 0.1332 0.3937 ( 1876 PWs) bands (ev): -3.2459 -3.2459 -2.5145 -2.5145 3.8238 3.8238 4.1272 4.1272 5.1653 5.1653 5.5934 5.5934 5.7139 5.7139 7.1629 7.1629 7.8915 7.8915 8.7469 8.7469 9.4135 9.4135 10.2227 10.2227 10.8922 10.8922 14.4669 14.4669 14.6319 14.6319 k = 0.0705 0.1221 0.3937 ( 1876 PWs) bands (ev): -3.2720 -3.2720 -2.5260 -2.5260 3.8533 3.8533 4.1158 4.1158 5.1705 5.1705 5.6228 5.6228 5.7228 5.7228 7.2339 7.2339 7.8801 7.8801 8.7232 8.7232 9.4305 9.4305 10.3445 10.3445 10.9349 10.9349 14.4367 14.4367 14.6345 14.6345 k = 0.0641 0.1110 0.3937 ( 1868 PWs) bands (ev): -3.2960 -3.2960 -2.5367 -2.5367 3.8820 3.8820 4.1049 4.1049 5.1734 5.1734 5.6505 5.6505 5.7319 5.7319 7.2988 7.2988 7.8749 7.8749 8.7055 8.7055 9.4281 9.4281 10.4632 10.4632 10.9891 10.9891 14.4033 14.4033 14.6425 14.6425 k = 0.0577 0.0999 0.3937 ( 1868 PWs) bands (ev): -3.3179 -3.3179 -2.5465 -2.5465 3.9094 3.9094 4.0947 4.0947 5.1746 5.1746 5.6759 5.6759 5.7408 5.7408 7.3523 7.3523 7.8824 7.8824 8.6923 8.6923 9.4081 9.4081 10.5774 10.5774 11.0523 11.0523 14.3669 14.3669 14.6555 14.6555 k = 0.0513 0.0888 0.3937 ( 1872 PWs) bands (ev): -3.3376 -3.3376 -2.5553 -2.5553 3.9351 3.9351 4.0854 4.0854 5.1745 5.1745 5.6987 5.6987 5.7494 5.7494 7.3893 7.3893 7.9087 7.9087 8.6825 8.6825 9.3732 9.3732 10.6854 10.6854 11.1218 11.1218 14.3273 14.3273 14.6728 14.6728 k = 0.0449 0.0777 0.3937 ( 1876 PWs) bands (ev): -3.3550 -3.3550 -2.5632 -2.5632 3.9589 3.9589 4.0770 4.0770 5.1736 5.1736 5.7187 5.7187 5.7576 5.7576 7.4080 7.4080 7.9560 7.9560 8.6748 8.6748 9.3261 9.3261 10.7854 10.7854 11.1947 11.1947 14.2847 14.2847 14.6936 14.6936 k = 0.0385 0.0666 0.3937 ( 1876 PWs) bands (ev): -3.3703 -3.3703 -2.5701 -2.5701 3.9802 3.9802 4.0696 4.0696 5.1723 5.1723 5.7357 5.7357 5.7656 5.7656 7.4116 7.4116 8.0216 8.0216 8.6681 8.6681 9.2697 9.2697 10.8756 10.8756 11.2681 11.2681 14.2394 14.2394 14.7162 14.7162 k = 0.0321 0.0555 0.3937 ( 1880 PWs) bands (ev): -3.3832 -3.3832 -2.5759 -2.5759 3.9988 3.9988 4.0636 4.0636 5.1707 5.1707 5.7491 5.7491 5.7735 5.7735 7.4058 7.4058 8.0997 8.0997 8.6610 8.6610 9.2070 9.2070 10.9542 10.9542 11.3391 11.3391 14.1926 14.1926 14.7383 14.7383 k = 0.0256 0.0444 0.3937 ( 1888 PWs) bands (ev): -3.3938 -3.3938 -2.5808 -2.5808 4.0139 4.0139 4.0590 4.0590 5.1693 5.1693 5.7589 5.7589 5.7813 5.7813 7.3956 7.3956 8.1846 8.1846 8.6521 8.6521 9.1415 9.1415 11.0198 11.0198 11.4044 11.4044 14.1465 14.1465 14.7565 14.7565 k = 0.0192 0.0333 0.3937 ( 1892 PWs) bands (ev): -3.4021 -3.4021 -2.5845 -2.5845 4.0251 4.0251 4.0563 4.0563 5.1680 5.1680 5.7656 5.7656 5.7883 5.7883 7.3847 7.3847 8.2711 8.2711 8.6391 8.6391 9.0781 9.0781 11.0715 11.0715 11.4605 11.4605 14.1044 14.1044 14.7664 14.7664 k = 0.0128 0.0222 0.3937 ( 1892 PWs) bands (ev): -3.4080 -3.4080 -2.5873 -2.5873 4.0320 4.0320 4.0557 4.0557 5.1670 5.1670 5.7699 5.7699 5.7939 5.7939 7.3755 7.3755 8.3541 8.3541 8.6192 8.6192 9.0231 9.0231 11.1086 11.1086 11.5039 11.5039 14.0703 14.0703 14.7666 14.7666 k = 0.0064 0.0111 0.3937 ( 1890 PWs) bands (ev): -3.4116 -3.4116 -2.5889 -2.5889 4.0350 4.0350 4.0566 4.0566 5.1664 5.1664 5.7723 5.7723 5.7975 5.7975 7.3694 7.3694 8.4249 8.4249 8.5918 8.5918 8.9848 8.9848 11.1310 11.1310 11.5315 11.5315 14.0479 14.0479 14.7624 14.7624 k = 0.0000 0.0000 0.3937 ( 1890 PWs) bands (ev): -3.4128 -3.4128 -2.5894 -2.5894 4.0357 4.0357 4.0571 4.0571 5.1662 5.1662 5.7731 5.7731 5.7988 5.7988 7.3673 7.3673 8.4595 8.4595 8.5728 8.5728 8.9710 8.9710 11.1385 11.1385 11.5409 11.5409 14.0402 14.0402 14.7602 14.7602 k = 0.5000 0.2887 0.3937 ( 1844 PWs) bands (ev): -2.2340 -2.2340 -1.9928 -1.9928 2.8057 2.8057 3.9279 3.9279 4.3949 4.3949 5.4368 5.4368 5.9451 5.9451 6.0828 6.0828 6.4925 6.4925 7.1145 7.1145 9.1384 9.1384 9.8388 9.8388 10.7591 10.7591 14.2652 14.2652 14.6495 14.6495 k = 0.5000 0.2887 0.3810 ( 1844 PWs) bands (ev): -2.2351 -2.2351 -1.9924 -1.9924 2.8070 2.8070 3.9301 3.9301 4.3954 4.3954 5.4374 5.4374 5.9451 5.9451 6.0828 6.0828 6.4923 6.4923 7.1115 7.1115 9.1312 9.1312 9.8436 9.8436 10.7630 10.7630 14.2600 14.2600 14.6310 14.6310 k = 0.5000 0.2887 0.3683 ( 1844 PWs) bands (ev): -2.2383 -2.2383 -1.9910 -1.9910 2.8108 2.8108 3.9370 3.9370 4.3969 4.3969 5.4392 5.4392 5.9449 5.9449 6.0827 6.0827 6.4916 6.4916 7.1027 7.1027 9.1100 9.1100 9.8580 9.8580 10.7743 10.7743 14.2444 14.2444 14.5789 14.5789 k = 0.5000 0.2887 0.3556 ( 1844 PWs) bands (ev): -2.2435 -2.2435 -1.9889 -1.9889 2.8172 2.8172 3.9483 3.9483 4.3993 4.3993 5.4421 5.4421 5.9446 5.9446 6.0826 6.0826 6.4905 6.4905 7.0882 7.0882 9.0756 9.0756 9.8815 9.8815 10.7920 10.7920 14.2181 14.2181 14.5018 14.5018 k = 0.5000 0.2887 0.3429 ( 1852 PWs) bands (ev): -2.2505 -2.2505 -1.9861 -1.9861 2.8262 2.8262 3.9640 3.9640 4.4026 4.4026 5.4462 5.4462 5.9441 5.9441 6.0825 6.0825 6.4888 6.4888 7.0685 7.0685 9.0295 9.0295 9.9137 9.9137 10.8143 10.8143 14.1804 14.1804 14.4106 14.4106 k = 0.5000 0.2887 0.3302 ( 1846 PWs) bands (ev): -2.2590 -2.2590 -1.9828 -1.9828 2.8377 2.8377 3.9839 3.9839 4.4069 4.4069 5.4517 5.4517 5.9436 5.9436 6.0824 6.0824 6.4867 6.4867 7.0440 7.0440 8.9729 8.9729 9.9540 9.9540 10.8394 10.8394 14.1289 14.1289 14.3171 14.3171 k = 0.5000 0.2887 0.3175 ( 1850 PWs) bands (ev): -2.2689 -2.2689 -1.9793 -1.9793 2.8517 2.8517 4.0079 4.0079 4.4120 4.4120 5.4584 5.4584 5.9429 5.9429 6.0822 6.0822 6.4841 6.4841 7.0153 7.0153 8.9076 8.9076 10.0016 10.0016 10.8649 10.8649 14.0603 14.0603 14.2324 14.2324 k = 0.5000 0.2887 0.3048 ( 1846 PWs) bands (ev): -2.2799 -2.2799 -1.9757 -1.9757 2.8680 2.8680 4.0356 4.0356 4.4181 4.4181 5.4665 5.4665 5.9421 5.9421 6.0821 6.0821 6.4810 6.4810 6.9830 6.9830 8.8348 8.8348 10.0558 10.0558 10.8886 10.8886 13.9763 13.9763 14.1618 14.1618 k = 0.5000 0.2887 0.2921 ( 1846 PWs) bands (ev): -2.2918 -2.2918 -1.9722 -1.9722 2.8868 2.8868 4.0669 4.0669 4.4251 4.4251 5.4760 5.4760 5.9413 5.9413 6.0820 6.0820 6.4772 6.4772 6.9477 6.9477 8.7559 8.7559 10.1155 10.1155 10.9082 10.9082 13.8856 13.8856 14.1021 14.1021 k = 0.5000 0.2887 0.2794 ( 1840 PWs) bands (ev): -2.3043 -2.3043 -1.9688 -1.9688 2.9077 2.9077 4.1014 4.1014 4.4330 4.4330 5.4871 5.4871 5.9404 5.9404 6.0820 6.0820 6.4729 6.4729 6.9102 6.9102 8.6719 8.6719 10.1799 10.1799 10.9218 10.9218 13.7973 13.7973 14.0489 14.0489 k = 0.5000 0.2887 0.2667 ( 1846 PWs) bands (ev): -2.3173 -2.3173 -1.9656 -1.9656 2.9308 2.9308 4.1388 4.1388 4.4416 4.4416 5.4997 5.4997 5.9393 5.9393 6.0819 6.0819 6.4677 6.4677 6.8711 6.8711 8.5840 8.5840 10.2475 10.2475 10.9279 10.9279 13.7172 13.7172 14.0007 14.0007 k = 0.5000 0.2887 0.2540 ( 1844 PWs) bands (ev): -2.3306 -2.3306 -1.9628 -1.9628 2.9559 2.9559 4.1787 4.1787 4.4510 4.4510 5.5138 5.5138 5.9382 5.9382 6.0820 6.0820 6.4618 6.4618 6.8311 6.8311 8.4928 8.4928 10.3165 10.3165 10.9259 10.9259 13.6484 13.6484 13.9575 13.9575 k = 0.5000 0.2887 0.2413 ( 1852 PWs) bands (ev): -2.3440 -2.3440 -1.9603 -1.9603 2.9828 2.9828 4.2208 4.2208 4.4612 4.4612 5.5296 5.5296 5.9369 5.9369 6.0822 6.0822 6.4549 6.4549 6.7909 6.7909 8.3993 8.3993 10.3842 10.3842 10.9168 10.9168 13.5919 13.5919 13.9208 13.9208 k = 0.5000 0.2887 0.2286 ( 1850 PWs) bands (ev): -2.3575 -2.3575 -1.9582 -1.9582 3.0113 3.0113 4.2646 4.2646 4.4722 4.4722 5.5470 5.5470 5.9356 5.9356 6.0826 6.0826 6.4469 6.4469 6.7513 6.7513 8.3041 8.3041 10.4455 10.4455 10.9045 10.9045 13.5472 13.5472 13.8927 13.8927 k = 0.5000 0.2887 0.2159 ( 1850 PWs) bands (ev): -2.3708 -2.3708 -1.9565 -1.9565 3.0411 3.0411 4.3096 4.3096 4.4840 4.4840 5.5658 5.5658 5.9342 5.9342 6.0833 6.0833 6.4375 6.4375 6.7131 6.7131 8.2080 8.2080 10.4918 10.4918 10.8973 10.8973 13.5120 13.5120 13.8762 13.8762 k = 0.5000 0.2887 0.2032 ( 1850 PWs) bands (ev): -2.3840 -2.3840 -1.9551 -1.9551 3.0721 3.0721 4.3552 4.3552 4.4968 4.4968 5.5860 5.5860 5.9326 5.9326 6.0843 6.0843 6.4265 6.4265 6.6771 6.6771 8.1114 8.1114 10.5107 10.5107 10.9079 10.9079 13.4831 13.4831 13.8744 13.8744 k = 0.5000 0.2887 0.1905 ( 1854 PWs) bands (ev): -2.3968 -2.3968 -1.9542 -1.9542 3.1038 3.1038 4.4007 4.4007 4.5109 4.5109 5.6072 5.6072 5.9309 5.9309 6.0857 6.0857 6.4138 6.4138 6.6440 6.6440 8.0151 8.0151 10.4948 10.4948 10.9446 10.9446 13.4572 13.4572 13.8898 13.8898 k = 0.5000 0.2887 0.1778 ( 1854 PWs) bands (ev): -2.4092 -2.4092 -1.9535 -1.9535 3.1361 3.1361 4.4444 4.4444 4.5274 4.5274 5.6290 5.6290 5.9289 5.9289 6.0877 6.0877 6.3994 6.3994 6.6146 6.6146 7.9195 7.9195 10.4490 10.4490 11.0039 11.0039 13.4320 13.4320 13.9234 13.9234 k = 0.5000 0.2887 0.1651 ( 1852 PWs) bands (ev): -2.4210 -2.4210 -1.9531 -1.9531 3.1685 3.1685 4.4834 4.4834 4.5490 4.5490 5.6510 5.6510 5.9266 5.9266 6.0902 6.0902 6.3835 6.3835 6.5894 6.5894 7.8253 7.8253 10.3837 10.3837 11.0769 11.0769 13.4063 13.4063 13.9749 13.9749 k = 0.5000 0.2887 0.1524 ( 1856 PWs) bands (ev): -2.4323 -2.4323 -1.9530 -1.9530 3.2006 3.2006 4.5132 4.5132 4.5794 4.5794 5.6722 5.6722 5.9238 5.9238 6.0935 6.0935 6.3668 6.3668 6.5687 6.5687 7.7329 7.7329 10.3067 10.3067 11.1570 11.1570 13.3804 13.3804 14.0427 14.0427 k = 0.5000 0.2887 0.1397 ( 1856 PWs) bands (ev): -2.4430 -2.4430 -1.9531 -1.9531 3.2321 3.2321 4.5342 4.5342 4.6181 4.6181 5.6918 5.6918 5.9206 5.9206 6.0976 6.0976 6.3503 6.3503 6.5523 6.5523 7.6430 7.6430 10.2237 10.2237 11.2401 11.2401 13.3547 13.3547 14.1247 14.1247 k = 0.5000 0.2887 0.1270 ( 1860 PWs) bands (ev): -2.4529 -2.4529 -1.9534 -1.9534 3.2626 3.2626 4.5502 4.5502 4.6604 4.6604 5.7088 5.7088 5.9169 5.9169 6.1023 6.1023 6.3351 6.3351 6.5403 6.5403 7.5560 7.5560 10.1382 10.1382 11.3236 11.3236 13.3299 13.3299 14.2191 14.2191 k = 0.5000 0.2887 0.1143 ( 1858 PWs) bands (ev): -2.4620 -2.4620 -1.9538 -1.9538 3.2917 3.2917 4.5639 4.5639 4.7036 4.7036 5.7221 5.7221 5.9131 5.9131 6.1077 6.1077 6.3222 6.3222 6.5327 6.5327 7.4725 7.4725 10.0531 10.0531 11.4057 11.4057 13.3064 13.3064 14.3239 14.3239 k = 0.5000 0.2887 0.1016 ( 1858 PWs) bands (ev): -2.4703 -2.4703 -1.9543 -1.9543 3.3190 3.3190 4.5760 4.5760 4.7460 4.7460 5.7308 5.7308 5.9094 5.9094 6.1132 6.1132 6.3121 6.3121 6.5296 6.5296 7.3930 7.3930 9.9707 9.9707 11.4846 11.4846 13.2848 13.2848 14.4377 14.4377 k = 0.5000 0.2887 0.0889 ( 1856 PWs) bands (ev): -2.4777 -2.4777 -1.9549 -1.9549 3.3441 3.3441 4.5869 4.5869 4.7869 4.7869 5.7343 5.7343 5.9065 5.9065 6.1184 6.1184 6.3049 6.3049 6.5316 6.5316 7.3180 7.3180 9.8931 9.8931 11.5589 11.5589 13.2652 13.2652 14.5590 14.5590 k = 0.5000 0.2887 0.0762 ( 1854 PWs) bands (ev): -2.4843 -2.4843 -1.9554 -1.9554 3.3666 3.3666 4.5966 4.5966 4.8252 4.8252 5.7328 5.7328 5.9044 5.9044 6.1232 6.1232 6.2999 6.2999 6.5388 6.5388 7.2481 7.2481 9.8219 9.8219 11.6273 11.6273 13.2479 13.2479 14.6864 14.6864 k = 0.5000 0.2887 0.0635 ( 1854 PWs) bands (ev): -2.4898 -2.4898 -1.9559 -1.9559 3.3863 3.3863 4.6050 4.6050 4.8603 4.8603 5.7271 5.7271 5.9034 5.9034 6.1272 6.1272 6.2963 6.2963 6.5511 6.5511 7.1840 7.1840 9.7588 9.7588 11.6883 11.6883 13.2332 13.2332 14.8184 14.8184 k = 0.5000 0.2887 0.0508 ( 1854 PWs) bands (ev): -2.4944 -2.4944 -1.9564 -1.9564 3.4028 3.4028 4.6121 4.6121 4.8912 4.8912 5.7189 5.7189 5.9031 5.9031 6.1305 6.1305 6.2934 6.2934 6.5676 6.5676 7.1266 7.1266 9.7050 9.7050 11.7405 11.7405 13.2210 13.2210 14.9531 14.9531 k = 0.5000 0.2887 0.0381 ( 1866 PWs) bands (ev): -2.4980 -2.4980 -1.9568 -1.9568 3.4158 3.4158 4.6177 4.6177 4.9168 4.9168 5.7098 5.7098 5.9033 5.9033 6.1330 6.1330 6.2907 6.2907 6.5864 6.5864 7.0774 7.0774 9.6619 9.6619 11.7826 11.7826 13.2114 13.2114 15.0871 15.0871 k = 0.5000 0.2887 0.0254 ( 1866 PWs) bands (ev): -2.5006 -2.5006 -1.9571 -1.9571 3.4253 3.4253 4.6218 4.6218 4.9362 4.9362 5.7018 5.7018 5.9037 5.9037 6.1350 6.1350 6.2884 6.2884 6.6043 6.6043 7.0386 7.0386 9.6303 9.6303 11.8137 11.8137 13.2046 13.2046 15.2136 15.2136 k = 0.5000 0.2887 0.0127 ( 1858 PWs) bands (ev): -2.5022 -2.5022 -1.9573 -1.9573 3.4311 3.4311 4.6243 4.6243 4.9483 4.9483 5.6963 5.6963 5.9041 5.9041 6.1362 6.1362 6.2869 6.2869 6.6176 6.6176 7.0133 7.0133 9.6111 9.6111 11.8327 11.8327 13.2005 13.2005 15.3160 15.3160 k = 0.5000 0.2887-0.0000 ( 1852 PWs) bands (ev): -2.5027 -2.5027 -1.9573 -1.9573 3.4330 3.4330 4.6251 4.6251 4.9525 4.9525 5.6943 5.6943 5.9042 5.9042 6.1367 6.1367 6.2863 6.2863 6.6226 6.6226 7.0043 7.0043 9.6047 9.6047 11.8391 11.8391 13.1991 13.1991 15.3591 15.3591 k = 0.3333 0.5774-0.0000 ( 1848 PWs) bands (ev): -2.1065 -2.1065 -2.0956 -2.0956 3.5709 3.5709 4.2185 4.2185 4.3413 4.3413 5.1687 5.1687 5.4117 5.4117 5.9095 5.9095 7.5506 7.5506 7.5578 7.5578 7.9103 7.9103 9.0784 9.0784 9.1888 9.1888 13.4019 13.4019 16.1827 16.1827 k = 0.3333 0.5774 0.0127 ( 1848 PWs) bands (ev): -2.1062 -2.1062 -2.0953 -2.0953 3.5723 3.5723 4.2162 4.2162 4.3393 4.3393 5.1698 5.1698 5.4124 5.4124 5.9097 5.9097 7.5457 7.5457 7.5532 7.5532 7.9042 7.9042 9.0872 9.0872 9.1982 9.1982 13.4097 13.4097 16.1836 16.1836 k = 0.3333 0.5774 0.0254 ( 1854 PWs) bands (ev): -2.1055 -2.1055 -2.0946 -2.0946 3.5764 3.5764 4.2093 4.2093 4.3333 4.3333 5.1731 5.1731 5.4146 5.4146 5.9100 5.9100 7.5312 7.5312 7.5398 7.5398 7.8860 7.8860 9.1130 9.1130 9.2260 9.2260 13.4330 13.4330 16.1862 16.1862 k = 0.3333 0.5774 0.0381 ( 1851 PWs) bands (ev): -2.1043 -2.1043 -2.0933 -2.0933 3.5832 3.5832 4.1981 4.1981 4.3236 4.3236 5.1784 5.1784 5.4181 5.4181 5.9107 5.9107 7.5083 7.5083 7.5183 7.5183 7.8567 7.8567 9.1549 9.1549 9.2708 9.2708 13.4715 13.4715 16.1907 16.1907 k = 0.3333 0.5774 0.0508 ( 1851 PWs) bands (ev): -2.1026 -2.1026 -2.0916 -2.0916 3.5926 3.5926 4.1828 4.1828 4.3102 4.3102 5.1856 5.1856 5.4228 5.4228 5.9116 5.9116 7.4782 7.4782 7.4898 7.4898 7.8171 7.8171 9.2113 9.2113 9.3310 9.3310 13.5247 13.5247 16.1969 16.1969 k = 0.3333 0.5774 0.0635 ( 1851 PWs) bands (ev): -2.1005 -2.1005 -2.0894 -2.0894 3.6047 3.6047 4.1636 4.1636 4.2935 4.2935 5.1944 5.1944 5.4287 5.4287 5.9127 5.9127 7.4427 7.4427 7.4555 7.4555 7.7686 7.7686 9.2804 9.2804 9.4045 9.4045 13.5919 13.5919 16.2049 16.2049 k = 0.3333 0.5774 0.0762 ( 1851 PWs) bands (ev): -2.0979 -2.0979 -2.0867 -2.0867 3.6195 3.6195 4.1411 4.1411 4.2736 4.2736 5.2046 5.2046 5.4356 5.4356 5.9141 5.9141 7.4033 7.4033 7.4168 7.4168 7.7122 7.7122 9.3605 9.3605 9.4894 9.4894 13.6724 13.6724 16.2147 16.2147 k = 0.3333 0.5774 0.0889 ( 1836 PWs) bands (ev): -2.0949 -2.0949 -2.0837 -2.0837 3.6367 3.6367 4.1156 4.1156 4.2511 4.2511 5.2160 5.2160 5.4432 5.4432 5.9159 5.9159 7.3614 7.3614 7.3748 7.3748 7.6491 7.6491 9.4501 9.4501 9.5840 9.5840 13.7654 13.7654 16.2263 16.2263 k = 0.3333 0.5774 0.1016 ( 1830 PWs) bands (ev): -2.0915 -2.0915 -2.0802 -2.0802 3.6564 3.6564 4.0875 4.0875 4.2263 4.2263 5.2281 5.2281 5.4515 5.4515 5.9177 5.9177 7.3180 7.3180 7.3304 7.3304 7.5805 7.5805 9.5475 9.5475 9.6868 9.6868 13.8699 13.8699 16.2397 16.2397 k = 0.3333 0.5774 0.1143 ( 1830 PWs) bands (ev): -2.0878 -2.0878 -2.0764 -2.0764 3.6785 3.6785 4.0573 4.0573 4.1996 4.1996 5.2409 5.2409 5.4602 5.4602 5.9195 5.9195 7.2742 7.2742 7.2840 7.2840 7.5077 7.5077 9.6516 9.6516 9.7965 9.7965 13.9849 13.9849 16.2550 16.2550 k = 0.3333 0.5774 0.1270 ( 1830 PWs) bands (ev): -2.0838 -2.0838 -2.0722 -2.0722 3.7028 3.7028 4.0253 4.0253 4.1714 4.1714 5.2540 5.2540 5.4691 5.4691 5.9216 5.9216 7.2306 7.2306 7.2359 7.2359 7.4322 7.4322 9.7613 9.7613 9.9121 9.9121 14.1096 14.1096 16.2721 16.2721 k = 0.3333 0.5774 0.1397 ( 1836 PWs) bands (ev): -2.0794 -2.0794 -2.0678 -2.0678 3.7290 3.7290 3.9920 3.9920 4.1424 4.1424 5.2674 5.2674 5.4783 5.4783 5.9237 5.9237 7.1852 7.1852 7.1878 7.1878 7.3560 7.3560 9.8756 9.8756 10.0324 10.0324 14.2430 14.2430 16.2911 16.2911 k = 0.3333 0.5774 0.1524 ( 1836 PWs) bands (ev): -2.0749 -2.0749 -2.0631 -2.0631 3.7567 3.7567 3.9577 3.9577 4.1132 4.1132 5.2807 5.2807 5.4874 5.4874 5.9259 5.9259 7.1303 7.1303 7.1463 7.1463 7.2822 7.2822 9.9936 9.9936 10.1568 10.1568 14.3841 14.3841 16.3121 16.3121 k = 0.3333 0.5774 0.1651 ( 1836 PWs) bands (ev): -2.0701 -2.0701 -2.0582 -2.0582 3.7854 3.7854 3.9230 3.9230 4.0847 4.0847 5.2939 5.2939 5.4965 5.4965 5.9282 5.9282 7.0684 7.0684 7.1064 7.1064 7.2145 7.2145 10.1145 10.1145 10.2843 10.2843 14.5320 14.5320 16.3349 16.3349 k = 0.3333 0.5774 0.1778 ( 1839 PWs) bands (ev): -2.0652 -2.0652 -2.0532 -2.0532 3.8138 3.8138 3.8880 3.8880 4.0584 4.0584 5.3068 5.3068 5.5053 5.5053 5.9304 5.9304 6.9975 6.9975 7.0683 7.0683 7.1560 7.1560 10.2375 10.2375 10.4142 10.4142 14.6858 14.6858 16.3598 16.3598 k = 0.3333 0.5774 0.1905 ( 1851 PWs) bands (ev): -2.0602 -2.0602 -2.0480 -2.0480 3.8394 3.8394 3.8532 3.8532 4.0369 4.0369 5.3192 5.3192 5.5139 5.5139 5.9325 5.9325 6.9186 6.9186 7.0321 7.0321 7.1064 7.1064 10.3617 10.3617 10.5458 10.5458 14.8443 14.8443 16.3868 16.3868 k = 0.3333 0.5774 0.2032 ( 1860 PWs) bands (ev): -2.0552 -2.0552 -2.0429 -2.0429 3.8188 3.8188 3.8578 3.8578 4.0249 4.0249 5.3313 5.3313 5.5222 5.5222 5.9343 5.9343 6.8346 6.8346 6.9981 6.9981 7.0639 7.0639 10.4865 10.4865 10.6781 10.6781 15.0064 15.0064 16.4159 16.4159 k = 0.3333 0.5774 0.2159 ( 1851 PWs) bands (ev): -2.0501 -2.0501 -2.0377 -2.0377 3.7853 3.7853 3.8630 3.8630 4.0285 4.0285 5.3428 5.3428 5.5301 5.5301 5.9359 5.9359 6.7481 6.7481 6.9663 6.9663 7.0265 7.0265 10.6111 10.6111 10.8106 10.8106 15.1711 15.1711 16.4473 16.4473 k = 0.3333 0.5774 0.2286 ( 1851 PWs) bands (ev): -2.0452 -2.0452 -2.0325 -2.0325 3.7528 3.7528 3.8542 3.8542 4.0485 4.0485 5.3538 5.3538 5.5376 5.5376 5.9370 5.9370 6.6609 6.6609 6.9367 6.9367 6.9932 6.9932 10.7345 10.7345 10.9422 10.9422 15.3369 15.3369 16.4811 16.4811 k = 0.3333 0.5774 0.2413 ( 1845 PWs) bands (ev): -2.0403 -2.0403 -2.0275 -2.0275 3.7217 3.7217 3.8367 3.8367 4.0798 4.0798 5.3641 5.3641 5.5447 5.5447 5.9374 5.9374 6.5745 6.5745 6.9093 6.9093 6.9632 6.9632 10.8558 10.8558 11.0721 11.0721 15.5022 15.5022 16.5176 16.5176 k = 0.3333 0.5774 0.2540 ( 1839 PWs) bands (ev): -2.0355 -2.0355 -2.0226 -2.0226 3.6921 3.6921 3.8154 3.8154 4.1172 4.1172 5.3738 5.3738 5.5513 5.5513 5.9369 5.9369 6.4903 6.4903 6.8843 6.8843 6.9361 6.9361 10.9742 10.9742 11.1992 11.1992 15.6648 15.6648 16.5569 16.5569 k = 0.3333 0.5774 0.2667 ( 1839 PWs) bands (ev): -2.0310 -2.0310 -2.0180 -2.0180 3.6643 3.6643 3.7930 3.7930 4.1579 4.1579 5.3826 5.3826 5.5575 5.5575 5.9350 5.9350 6.4093 6.4093 6.8614 6.8614 6.9117 6.9117 11.0885 11.0885 11.3226 11.3226 15.8224 15.8224 16.5994 16.5994 k = 0.3333 0.5774 0.2794 ( 1842 PWs) bands (ev): -2.0268 -2.0268 -2.0136 -2.0136 3.6385 3.6385 3.7710 3.7710 4.2002 4.2002 5.3907 5.3907 5.5631 5.5631 5.9312 5.9312 6.3331 6.3331 6.8408 6.8408 6.8899 6.8899 11.1976 11.1976 11.4408 11.4408 15.9719 15.9719 16.6454 16.6454 k = 0.3333 0.5774 0.2921 ( 1839 PWs) bands (ev): -2.0228 -2.0228 -2.0096 -2.0096 3.6149 3.6149 3.7501 3.7501 4.2428 4.2428 5.3980 5.3980 5.5682 5.5682 5.9245 5.9245 6.2634 6.2634 6.8224 6.8224 6.8706 6.8706 11.3003 11.3003 11.5527 11.5527 16.1099 16.1099 16.6949 16.6949 k = 0.3333 0.5774 0.3048 ( 1845 PWs) bands (ev): -2.0192 -2.0192 -2.0059 -2.0059 3.5937 3.5937 3.7309 3.7309 4.2848 4.2848 5.4045 5.4045 5.5728 5.5728 5.9136 5.9136 6.2023 6.2023 6.8063 6.8063 6.8537 6.8537 11.3954 11.3954 11.6568 11.6568 16.2328 16.2328 16.7472 16.7472 k = 0.3333 0.5774 0.3175 ( 1845 PWs) bands (ev): -2.0160 -2.0160 -2.0026 -2.0026 3.5749 3.5749 3.7138 3.7138 4.3251 4.3251 5.4102 5.4102 5.5770 5.5770 5.8975 5.8975 6.1520 6.1520 6.7923 6.7923 6.8392 6.8392 11.4815 11.4815 11.7516 11.7516 16.3381 16.3381 16.8001 16.8001 k = 0.3333 0.5774 0.3302 ( 1851 PWs) bands (ev): -2.0133 -2.0133 -1.9997 -1.9997 3.5589 3.5589 3.6989 3.6989 4.3625 4.3625 5.4150 5.4150 5.5806 5.5806 5.8757 5.8757 6.1140 6.1140 6.7805 6.7805 6.8269 6.8269 11.5574 11.5574 11.8355 11.8355 16.4249 16.4249 16.8486 16.8486 k = 0.3333 0.5774 0.3429 ( 1851 PWs) bands (ev): -2.0110 -2.0110 -1.9973 -1.9973 3.5456 3.5456 3.6866 3.6866 4.3958 4.3958 5.4190 5.4190 5.5839 5.5839 5.8502 5.8502 6.0877 6.0877 6.7709 6.7709 6.8169 6.8169 11.6216 11.6216 11.9070 11.9070 16.4942 16.4942 16.8525 16.8525 k = 0.3333 0.5774 0.3556 ( 1857 PWs) bands (ev): -2.0091 -2.0091 -1.9954 -1.9954 3.5351 3.5351 3.6768 3.6768 4.4236 4.4236 5.4220 5.4220 5.5866 5.5866 5.8244 5.8244 6.0709 6.0709 6.7634 6.7634 6.8091 6.8091 11.6730 11.6730 11.9644 11.9644 16.5477 16.5477 16.8066 16.8066 k = 0.3333 0.5774 0.3683 ( 1857 PWs) bands (ev): -2.0078 -2.0078 -1.9941 -1.9941 3.5276 3.5276 3.6697 3.6697 4.4447 4.4447 5.4242 5.4242 5.5887 5.5887 5.8027 5.8027 6.0608 6.0608 6.7581 6.7581 6.8036 6.8036 11.7106 11.7106 12.0065 12.0065 16.5867 16.5867 16.7693 16.7693 k = 0.3333 0.5774 0.3810 ( 1857 PWs) bands (ev): -2.0070 -2.0070 -1.9932 -1.9932 3.5231 3.5231 3.6655 3.6655 4.4579 4.4579 5.4256 5.4256 5.5901 5.5901 5.7883 5.7883 6.0556 6.0556 6.7549 6.7549 6.8003 6.8003 11.7335 11.7335 12.0322 12.0322 16.6114 16.6114 16.7447 16.7447 k = 0.3333 0.5774 0.3937 ( 1854 PWs) bands (ev): -2.0067 -2.0067 -1.9930 -1.9930 3.5216 3.5216 3.6640 3.6640 4.4624 4.4624 5.4260 5.4260 5.5906 5.5906 5.7832 5.7832 6.0539 6.0539 6.7539 6.7539 6.7992 6.7992 11.7412 11.7412 12.0409 12.0409 16.6202 16.6202 16.7360 16.7360 Writing output data file Te2Pd.save init_run : 2.61s CPU 13.62s WALL ( 1 calls) electrons : 172.28s CPU 176.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.45s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 172.26s CPU 176.04s WALL ( 1 calls) v_of_rho : 0.13s CPU 0.84s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.11s CPU 0.59s WALL ( 1 calls) newd : 0.24s CPU 0.50s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 348 calls) cegterg : 158.55s CPU 159.92s WALL ( 652 calls) Called by sum_band: Called by *egterg: h_psi : 74.50s CPU 79.42s WALL ( 10560 calls) s_psi : 9.81s CPU 10.64s WALL ( 10560 calls) g_psi : 0.09s CPU 0.19s WALL ( 9560 calls) cdiaghg : 54.02s CPU 51.41s WALL ( 9908 calls) cegterg:over : 12.69s CPU 11.15s WALL ( 9560 calls) cegterg:upda : 0.68s CPU 2.06s WALL ( 9560 calls) cegterg:last : 0.90s CPU 1.44s WALL ( 1703 calls) Called by h_psi: h_psi:vloc : 56.13s CPU 60.74s WALL ( 10560 calls) h_psi:vnl : 18.33s CPU 18.52s WALL ( 10560 calls) add_vuspsi : 4.76s CPU 7.57s WALL ( 10560 calls) General routines calbec : 13.55s CPU 10.88s WALL ( 10560 calls) fft : 0.33s CPU 1.53s WALL ( 19 calls) ffts : 0.01s CPU 0.09s WALL ( 4 calls) fftw : 51.84s CPU 55.41s WALL ( 637412 calls) interpolate : 0.17s CPU 0.25s WALL ( 4 calls) davcio : 0.03s CPU 1.42s WALL ( 696 calls) Parallel routines fft_scatter : 35.14s CPU 37.93s WALL ( 637435 calls) PWSCF : 3m21.46s CPU 4m16.11s WALL This run was terminated on: 16:29:51 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=