Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SrGe2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 18 5 1011 472 77 Max 30 19 6 1020 490 82 Sum 1075 661 199 36585 17343 2895 bravais-lattice index = 14 lattice parameter (alat) = 7.7554 a.u. unit-cell volume = 508.4078 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.755435 celldm(2)= 1.000000 celldm(3)= 1.258528 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 1.258528 ) 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 0.794579 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.0128158), wk = 0.0028736 k( 129) = ( 0.0000000 0.0000000 0.0256316), wk = 0.0028736 k( 130) = ( 0.0000000 0.0000000 0.0384474), wk = 0.0028736 k( 131) = ( 0.0000000 0.0000000 0.0512632), wk = 0.0028736 k( 132) = ( 0.0000000 0.0000000 0.0640789), wk = 0.0028736 k( 133) = ( 0.0000000 0.0000000 0.0768947), wk = 0.0028736 k( 134) = ( 0.0000000 0.0000000 0.0897105), wk = 0.0028736 k( 135) = ( 0.0000000 0.0000000 0.1025263), wk = 0.0028736 k( 136) = ( 0.0000000 0.0000000 0.1153421), wk = 0.0028736 k( 137) = ( 0.0000000 0.0000000 0.1281579), wk = 0.0028736 k( 138) = ( 0.0000000 0.0000000 0.1409737), wk = 0.0028736 k( 139) = ( 0.0000000 0.0000000 0.1537895), wk = 0.0028736 k( 140) = ( 0.0000000 0.0000000 0.1666053), wk = 0.0028736 k( 141) = ( 0.0000000 0.0000000 0.1794210), wk = 0.0028736 k( 142) = ( 0.0000000 0.0000000 0.1922368), wk = 0.0028736 k( 143) = ( 0.0000000 0.0000000 0.2050526), wk = 0.0028736 k( 144) = ( 0.0000000 0.0000000 0.2178684), wk = 0.0028736 k( 145) = ( 0.0000000 0.0000000 0.2306842), wk = 0.0028736 k( 146) = ( 0.0000000 0.0000000 0.2435000), wk = 0.0028736 k( 147) = ( 0.0000000 0.0000000 0.2563158), wk = 0.0028736 k( 148) = ( 0.0000000 0.0000000 0.2691316), wk = 0.0028736 k( 149) = ( 0.0000000 0.0000000 0.2819474), wk = 0.0028736 k( 150) = ( 0.0000000 0.0000000 0.2947631), wk = 0.0028736 k( 151) = ( 0.0000000 0.0000000 0.3075789), wk = 0.0028736 k( 152) = ( 0.0000000 0.0000000 0.3203947), wk = 0.0028736 k( 153) = ( 0.0000000 0.0000000 0.3332105), wk = 0.0028736 k( 154) = ( 0.0000000 0.0000000 0.3460263), wk = 0.0028736 k( 155) = ( 0.0000000 0.0000000 0.3588421), wk = 0.0028736 k( 156) = ( 0.0000000 0.0000000 0.3716579), wk = 0.0028736 k( 157) = ( 0.0000000 0.0000000 0.3844737), wk = 0.0028736 k( 158) = ( 0.0000000 0.0000000 0.3972894), wk = 0.0028736 k( 159) = ( 0.0000000 0.0000000 0.3972894), wk = 0.0028736 k( 160) = ( 0.0111111 0.0064150 0.3972894), wk = 0.0028736 k( 161) = ( 0.0222222 0.0128300 0.3972894), wk = 0.0028736 k( 162) = ( 0.0333333 0.0192450 0.3972894), wk = 0.0028736 k( 163) = ( 0.0444444 0.0256600 0.3972894), wk = 0.0028736 k( 164) = ( 0.0555556 0.0320750 0.3972894), wk = 0.0028736 k( 165) = ( 0.0666667 0.0384900 0.3972894), wk = 0.0028736 k( 166) = ( 0.0777778 0.0449050 0.3972894), wk = 0.0028736 k( 167) = ( 0.0888889 0.0513200 0.3972894), wk = 0.0028736 k( 168) = ( 0.1000000 0.0577350 0.3972894), wk = 0.0028736 k( 169) = ( 0.1111111 0.0641500 0.3972894), wk = 0.0028736 k( 170) = ( 0.1222222 0.0705650 0.3972894), wk = 0.0028736 k( 171) = ( 0.1333333 0.0769800 0.3972894), wk = 0.0028736 k( 172) = ( 0.1444444 0.0833950 0.3972894), wk = 0.0028736 k( 173) = ( 0.1555556 0.0898100 0.3972894), wk = 0.0028736 k( 174) = ( 0.1666667 0.0962250 0.3972894), wk = 0.0028736 k( 175) = ( 0.1777778 0.1026400 0.3972894), wk = 0.0028736 k( 176) = ( 0.1888889 0.1090551 0.3972894), wk = 0.0028736 k( 177) = ( 0.2000000 0.1154701 0.3972894), wk = 0.0028736 k( 178) = ( 0.2111111 0.1218851 0.3972894), wk = 0.0028736 k( 179) = ( 0.2222222 0.1283001 0.3972894), wk = 0.0028736 k( 180) = ( 0.2333333 0.1347151 0.3972894), wk = 0.0028736 k( 181) = ( 0.2444444 0.1411301 0.3972894), wk = 0.0028736 k( 182) = ( 0.2555556 0.1475451 0.3972894), wk = 0.0028736 k( 183) = ( 0.2666667 0.1539601 0.3972894), wk = 0.0028736 k( 184) = ( 0.2777778 0.1603751 0.3972894), wk = 0.0028736 k( 185) = ( 0.2888889 0.1667901 0.3972894), wk = 0.0028736 k( 186) = ( 0.3000000 0.1732051 0.3972894), wk = 0.0028736 k( 187) = ( 0.3111111 0.1796201 0.3972894), wk = 0.0028736 k( 188) = ( 0.3222222 0.1860351 0.3972894), wk = 0.0028736 k( 189) = ( 0.3333333 0.1924501 0.3972894), wk = 0.0028736 k( 190) = ( 0.3444444 0.1988651 0.3972894), wk = 0.0028736 k( 191) = ( 0.3555556 0.2052801 0.3972894), wk = 0.0028736 k( 192) = ( 0.3666667 0.2116951 0.3972894), wk = 0.0028736 k( 193) = ( 0.3777778 0.2181101 0.3972894), wk = 0.0028736 k( 194) = ( 0.3888889 0.2245251 0.3972894), wk = 0.0028736 k( 195) = ( 0.4000000 0.2309401 0.3972894), wk = 0.0028736 k( 196) = ( 0.4111111 0.2373551 0.3972894), wk = 0.0028736 k( 197) = ( 0.4222222 0.2437701 0.3972894), wk = 0.0028736 k( 198) = ( 0.4333333 0.2501851 0.3972894), wk = 0.0028736 k( 199) = ( 0.4444444 0.2566001 0.3972894), wk = 0.0028736 k( 200) = ( 0.4555556 0.2630151 0.3972894), wk = 0.0028736 k( 201) = ( 0.4666667 0.2694301 0.3972894), wk = 0.0028736 k( 202) = ( 0.4777778 0.2758451 0.3972894), wk = 0.0028736 k( 203) = ( 0.4888889 0.2822601 0.3972894), wk = 0.0028736 k( 204) = ( 0.5000000 0.2886751 0.3972894), wk = 0.0028736 k( 205) = ( 0.5000000 0.2886751 0.3972894), wk = 0.0028736 k( 206) = ( 0.4935897 0.2997780 0.3972894), wk = 0.0028736 k( 207) = ( 0.4871795 0.3108809 0.3972894), wk = 0.0028736 k( 208) = ( 0.4807692 0.3219838 0.3972894), wk = 0.0028736 k( 209) = ( 0.4743590 0.3330867 0.3972894), wk = 0.0028736 k( 210) = ( 0.4679487 0.3441896 0.3972894), wk = 0.0028736 k( 211) = ( 0.4615385 0.3552925 0.3972894), wk = 0.0028736 k( 212) = ( 0.4551282 0.3663954 0.3972894), wk = 0.0028736 k( 213) = ( 0.4487179 0.3774983 0.3972894), wk = 0.0028736 k( 214) = ( 0.4423077 0.3886011 0.3972894), wk = 0.0028736 k( 215) = ( 0.4358974 0.3997040 0.3972894), wk = 0.0028736 k( 216) = ( 0.4294872 0.4108069 0.3972894), wk = 0.0028736 k( 217) = ( 0.4230769 0.4219098 0.3972894), wk = 0.0028736 k( 218) = ( 0.4166667 0.4330127 0.3972894), wk = 0.0028736 k( 219) = ( 0.4102564 0.4441156 0.3972894), wk = 0.0028736 k( 220) = ( 0.4038462 0.4552185 0.3972894), wk = 0.0028736 k( 221) = ( 0.3974359 0.4663214 0.3972894), wk = 0.0028736 k( 222) = ( 0.3910256 0.4774243 0.3972894), wk = 0.0028736 k( 223) = ( 0.3846154 0.4885271 0.3972894), wk = 0.0028736 k( 224) = ( 0.3782051 0.4996300 0.3972894), wk = 0.0028736 k( 225) = ( 0.3717949 0.5107329 0.3972894), wk = 0.0028736 k( 226) = ( 0.3653846 0.5218358 0.3972894), wk = 0.0028736 k( 227) = ( 0.3589744 0.5329387 0.3972894), wk = 0.0028736 k( 228) = ( 0.3525641 0.5440416 0.3972894), wk = 0.0028736 k( 229) = ( 0.3461538 0.5551445 0.3972894), wk = 0.0028736 k( 230) = ( 0.3397436 0.5662474 0.3972894), wk = 0.0028736 k( 231) = ( 0.3333333 0.5773503 0.3972894), wk = 0.0028736 k( 232) = ( 0.3333333 0.5773503 0.3972894), wk = 0.0028736 k( 233) = ( 0.3269231 0.5662474 0.3972894), wk = 0.0028736 k( 234) = ( 0.3205128 0.5551445 0.3972894), wk = 0.0028736 k( 235) = ( 0.3141026 0.5440416 0.3972894), wk = 0.0028736 k( 236) = ( 0.3076923 0.5329387 0.3972894), wk = 0.0028736 k( 237) = ( 0.3012821 0.5218358 0.3972894), wk = 0.0028736 k( 238) = ( 0.2948718 0.5107329 0.3972894), wk = 0.0028736 k( 239) = ( 0.2884615 0.4996300 0.3972894), wk = 0.0028736 k( 240) = ( 0.2820513 0.4885271 0.3972894), wk = 0.0028736 k( 241) = ( 0.2756410 0.4774243 0.3972894), wk = 0.0028736 k( 242) = ( 0.2692308 0.4663214 0.3972894), wk = 0.0028736 k( 243) = ( 0.2628205 0.4552185 0.3972894), wk = 0.0028736 k( 244) = ( 0.2564103 0.4441156 0.3972894), wk = 0.0028736 k( 245) = ( 0.2500000 0.4330127 0.3972894), wk = 0.0028736 k( 246) = ( 0.2435897 0.4219098 0.3972894), wk = 0.0028736 k( 247) = ( 0.2371795 0.4108069 0.3972894), wk = 0.0028736 k( 248) = ( 0.2307692 0.3997040 0.3972894), wk = 0.0028736 k( 249) = ( 0.2243590 0.3886011 0.3972894), wk = 0.0028736 k( 250) = ( 0.2179487 0.3774983 0.3972894), wk = 0.0028736 k( 251) = ( 0.2115385 0.3663954 0.3972894), wk = 0.0028736 k( 252) = ( 0.2051282 0.3552925 0.3972894), wk = 0.0028736 k( 253) = ( 0.1987180 0.3441896 0.3972894), wk = 0.0028736 k( 254) = ( 0.1923077 0.3330867 0.3972894), wk = 0.0028736 k( 255) = ( 0.1858974 0.3219838 0.3972894), wk = 0.0028736 k( 256) = ( 0.1794872 0.3108809 0.3972894), wk = 0.0028736 k( 257) = ( 0.1730769 0.2997780 0.3972894), wk = 0.0028736 k( 258) = ( 0.1666667 0.2886751 0.3972894), wk = 0.0028736 k( 259) = ( 0.1602564 0.2775722 0.3972894), wk = 0.0028736 k( 260) = ( 0.1538461 0.2664693 0.3972894), wk = 0.0028736 k( 261) = ( 0.1474359 0.2553665 0.3972894), wk = 0.0028736 k( 262) = ( 0.1410256 0.2442636 0.3972894), wk = 0.0028736 k( 263) = ( 0.1346154 0.2331607 0.3972894), wk = 0.0028736 k( 264) = ( 0.1282051 0.2220578 0.3972894), wk = 0.0028736 k( 265) = ( 0.1217949 0.2109549 0.3972894), wk = 0.0028736 k( 266) = ( 0.1153846 0.1998520 0.3972894), wk = 0.0028736 k( 267) = ( 0.1089744 0.1887491 0.3972894), wk = 0.0028736 k( 268) = ( 0.1025641 0.1776462 0.3972894), wk = 0.0028736 k( 269) = ( 0.0961538 0.1665434 0.3972894), wk = 0.0028736 k( 270) = ( 0.0897436 0.1554405 0.3972894), wk = 0.0028736 k( 271) = ( 0.0833333 0.1443376 0.3972894), wk = 0.0028736 k( 272) = ( 0.0769231 0.1332347 0.3972894), wk = 0.0028736 k( 273) = ( 0.0705128 0.1221318 0.3972894), wk = 0.0028736 k( 274) = ( 0.0641026 0.1110289 0.3972894), wk = 0.0028736 k( 275) = ( 0.0576923 0.0999260 0.3972894), wk = 0.0028736 k( 276) = ( 0.0512821 0.0888231 0.3972894), wk = 0.0028736 k( 277) = ( 0.0448718 0.0777202 0.3972894), wk = 0.0028736 k( 278) = ( 0.0384615 0.0666173 0.3972894), wk = 0.0028736 k( 279) = ( 0.0320513 0.0555144 0.3972894), wk = 0.0028736 k( 280) = ( 0.0256410 0.0444116 0.3972894), wk = 0.0028736 k( 281) = ( 0.0192308 0.0333087 0.3972894), wk = 0.0028736 k( 282) = ( 0.0128205 0.0222058 0.3972894), wk = 0.0028736 k( 283) = ( 0.0064103 0.0111029 0.3972894), wk = 0.0028736 k( 284) = ( 0.0000000 0.0000000 0.3972894), wk = 0.0028736 k( 285) = ( 0.5000000 0.2886751 0.3972894), wk = 0.0028736 k( 286) = ( 0.5000000 0.2886751 0.3844737), wk = 0.0028736 k( 287) = ( 0.5000000 0.2886751 0.3716579), wk = 0.0028736 k( 288) = ( 0.5000000 0.2886751 0.3588421), wk = 0.0028736 k( 289) = ( 0.5000000 0.2886751 0.3460263), wk = 0.0028736 k( 290) = ( 0.5000000 0.2886751 0.3332105), wk = 0.0028736 k( 291) = ( 0.5000000 0.2886751 0.3203947), wk = 0.0028736 k( 292) = ( 0.5000000 0.2886751 0.3075789), wk = 0.0028736 k( 293) = ( 0.5000000 0.2886751 0.2947631), wk = 0.0028736 k( 294) = ( 0.5000000 0.2886751 0.2819474), wk = 0.0028736 k( 295) = ( 0.5000000 0.2886751 0.2691316), wk = 0.0028736 k( 296) = ( 0.5000000 0.2886751 0.2563158), wk = 0.0028736 k( 297) = ( 0.5000000 0.2886751 0.2435000), wk = 0.0028736 k( 298) = ( 0.5000000 0.2886751 0.2306842), wk = 0.0028736 k( 299) = ( 0.5000000 0.2886751 0.2178684), wk = 0.0028736 k( 300) = ( 0.5000000 0.2886751 0.2050526), wk = 0.0028736 k( 301) = ( 0.5000000 0.2886751 0.1922368), wk = 0.0028736 k( 302) = ( 0.5000000 0.2886751 0.1794210), wk = 0.0028736 k( 303) = ( 0.5000000 0.2886751 0.1666053), wk = 0.0028736 k( 304) = ( 0.5000000 0.2886751 0.1537895), wk = 0.0028736 k( 305) = ( 0.5000000 0.2886751 0.1409737), wk = 0.0028736 k( 306) = ( 0.5000000 0.2886751 0.1281579), wk = 0.0028736 k( 307) = ( 0.5000000 0.2886751 0.1153421), wk = 0.0028736 k( 308) = ( 0.5000000 0.2886751 0.1025263), wk = 0.0028736 k( 309) = ( 0.5000000 0.2886751 0.0897105), wk = 0.0028736 k( 310) = ( 0.5000000 0.2886751 0.0768947), wk = 0.0028736 k( 311) = ( 0.5000000 0.2886751 0.0640789), wk = 0.0028736 k( 312) = ( 0.5000000 0.2886751 0.0512632), wk = 0.0028736 k( 313) = ( 0.5000000 0.2886751 0.0384474), wk = 0.0028736 k( 314) = ( 0.5000000 0.2886751 0.0256316), wk = 0.0028736 k( 315) = ( 0.5000000 0.2886751 0.0128158), 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 0.0128158), wk = 0.0028736 k( 319) = ( 0.3333333 0.5773503 0.0256316), wk = 0.0028736 k( 320) = ( 0.3333333 0.5773503 0.0384474), wk = 0.0028736 k( 321) = ( 0.3333333 0.5773503 0.0512632), wk = 0.0028736 k( 322) = ( 0.3333333 0.5773503 0.0640789), wk = 0.0028736 k( 323) = ( 0.3333333 0.5773503 0.0768947), wk = 0.0028736 k( 324) = ( 0.3333333 0.5773503 0.0897105), wk = 0.0028736 k( 325) = ( 0.3333333 0.5773503 0.1025263), wk = 0.0028736 k( 326) = ( 0.3333333 0.5773503 0.1153421), wk = 0.0028736 k( 327) = ( 0.3333333 0.5773503 0.1281579), wk = 0.0028736 k( 328) = ( 0.3333333 0.5773503 0.1409737), wk = 0.0028736 k( 329) = ( 0.3333333 0.5773503 0.1537895), wk = 0.0028736 k( 330) = ( 0.3333333 0.5773503 0.1666053), wk = 0.0028736 k( 331) = ( 0.3333333 0.5773503 0.1794210), wk = 0.0028736 k( 332) = ( 0.3333333 0.5773503 0.1922368), wk = 0.0028736 k( 333) = ( 0.3333333 0.5773503 0.2050526), wk = 0.0028736 k( 334) = ( 0.3333333 0.5773503 0.2178684), wk = 0.0028736 k( 335) = ( 0.3333333 0.5773503 0.2306842), wk = 0.0028736 k( 336) = ( 0.3333333 0.5773503 0.2435000), wk = 0.0028736 k( 337) = ( 0.3333333 0.5773503 0.2563158), wk = 0.0028736 k( 338) = ( 0.3333333 0.5773503 0.2691316), wk = 0.0028736 k( 339) = ( 0.3333333 0.5773503 0.2819474), wk = 0.0028736 k( 340) = ( 0.3333333 0.5773503 0.2947631), wk = 0.0028736 k( 341) = ( 0.3333333 0.5773503 0.3075789), wk = 0.0028736 k( 342) = ( 0.3333333 0.5773503 0.3203947), wk = 0.0028736 k( 343) = ( 0.3333333 0.5773503 0.3332105), wk = 0.0028736 k( 344) = ( 0.3333333 0.5773503 0.3460263), wk = 0.0028736 k( 345) = ( 0.3333333 0.5773503 0.3588421), wk = 0.0028736 k( 346) = ( 0.3333333 0.5773503 0.3716579), wk = 0.0028736 k( 347) = ( 0.3333333 0.5773503 0.3844737), wk = 0.0028736 k( 348) = ( 0.3333333 0.5773503 0.3972894), 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 0.0512821 -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 0.1538462 -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 0.1987179 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 0.1538462 -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 0.0512821 -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 0.3225807), 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 0.0512821 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 0.1538462 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 0.1987179 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 0.1538462 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 0.0512821 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 0.3225807), 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 0.2741936), 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 0.2258065), 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 0.1774194), 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 0.2258065), 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: 36585 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 17343 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 26) NL pseudopotentials 0.06 Mb ( 64, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 128, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) The potential is recalculated from file : ./SrGe2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 3.9 secs Computing kpt #: 20 total cpu time spent up to now is 4.0 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.3 secs Computing kpt #: 23 total cpu time spent up to now is 4.4 secs Computing kpt #: 24 total cpu time spent up to now is 4.5 secs Computing kpt #: 25 total cpu time spent up to now is 4.6 secs Computing kpt #: 26 total cpu time spent up to now is 4.7 secs Computing kpt #: 27 total cpu time spent up to now is 4.8 secs Computing kpt #: 28 total cpu time spent up to now is 5.0 secs Computing kpt #: 29 total cpu time spent up to now is 5.1 secs Computing kpt #: 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Computing kpt #: 62 total cpu time spent up to now is 8.7 secs Computing kpt #: 63 total cpu time spent up to now is 8.8 secs Computing kpt #: 64 total cpu time spent up to now is 8.9 secs Computing kpt #: 65 total cpu time spent up to now is 9.0 secs Computing kpt #: 66 total cpu time spent up to now is 9.1 secs Computing kpt #: 67 total cpu time spent up to now is 9.2 secs Computing kpt #: 68 total cpu time spent up to now is 9.3 secs Computing kpt #: 69 total cpu time spent up to now is 9.4 secs Computing kpt #: 70 total cpu time spent up to now is 9.6 secs Computing kpt #: 71 total cpu time spent up to now is 9.7 secs Computing kpt #: 72 total cpu time spent up to now is 9.8 secs Computing kpt #: 73 total cpu time spent up to now is 10.0 secs Computing kpt #: 74 total cpu time spent up to now is 10.1 secs Computing kpt #: 75 total cpu time spent up to now is 10.2 secs Computing kpt #: 76 total cpu time spent up to now is 10.4 secs Computing kpt #: 77 total cpu time spent up to now is 10.5 secs Computing kpt #: 78 total cpu time spent up to now is 10.6 secs Computing kpt #: 79 total cpu time spent up to now is 10.8 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.1 secs Computing kpt #: 83 total cpu time spent up to now is 11.2 secs Computing kpt #: 84 total cpu time spent up to now is 11.3 secs Computing kpt #: 85 total cpu time spent up to now is 11.4 secs Computing kpt #: 86 total cpu time spent up to now is 11.6 secs Computing kpt #: 87 total cpu time spent up to now is 11.7 secs Computing kpt #: 88 total cpu time spent up to now is 11.8 secs Computing kpt #: 89 total cpu time spent up to now is 11.9 secs Computing kpt #: 90 total cpu time spent up to now is 12.0 secs Computing kpt #: 91 total cpu time spent up to now is 12.2 secs Computing kpt #: 92 total cpu time spent up to now is 12.3 secs Computing kpt #: 93 total cpu time spent up to now is 12.4 secs Computing kpt #: 94 total cpu time spent up to now is 12.5 secs Computing kpt #: 95 total cpu time spent up to now is 12.7 secs Computing kpt #: 96 total cpu time spent up to now is 12.8 secs Computing kpt #: 97 total cpu time spent up to now is 12.9 secs Computing kpt #: 98 total cpu time spent up to now is 13.0 secs Computing kpt #: 99 total cpu time spent up to now is 13.2 secs Computing kpt #: 100 total cpu time spent up to now is 13.3 secs Computing kpt #: 101 total cpu time spent up to now is 13.4 secs Computing kpt #: 102 total cpu time spent up to now is 13.5 secs Computing kpt #: 103 total cpu time spent up to now is 13.6 secs Computing kpt #: 104 total cpu time spent up to now is 13.8 secs Computing kpt #: 105 total cpu time spent up to now is 13.9 secs Computing kpt #: 106 total cpu time spent up to now is 14.0 secs Computing kpt #: 107 total cpu time spent up to now is 14.1 secs Computing kpt #: 108 total cpu time spent up to now is 14.2 secs Computing kpt #: 109 total cpu time spent up to now is 14.4 secs Computing kpt #: 110 total cpu time spent up to now is 14.5 secs Computing kpt #: 111 total cpu time spent up to now is 14.6 secs Computing kpt #: 112 total cpu time spent up to now is 14.7 secs Computing kpt #: 113 total cpu time spent up to now is 14.9 secs Computing kpt #: 114 total cpu time spent up to now is 15.0 secs Computing kpt #: 115 total cpu time spent up to now is 15.1 secs Computing kpt #: 116 total cpu time spent up to now is 15.3 secs Computing kpt #: 117 total cpu time spent up to now is 15.4 secs Computing kpt #: 118 total cpu time spent up to now is 15.5 secs Computing kpt #: 119 total cpu time spent up to now is 15.7 secs Computing kpt #: 120 total cpu time spent up to now is 15.8 secs Computing kpt #: 121 total cpu time spent up to now is 15.9 secs Computing kpt #: 122 total cpu time spent up to now is 16.0 secs Computing kpt #: 123 total cpu time spent up to now is 16.2 secs Computing kpt 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total cpu time spent up to now is 22.4 secs Computing kpt #: 171 total cpu time spent up to now is 22.5 secs Computing kpt #: 172 total cpu time spent up to now is 22.6 secs Computing kpt #: 173 total cpu time spent up to now is 22.7 secs Computing kpt #: 174 total cpu time spent up to now is 22.9 secs Computing kpt #: 175 total cpu time spent up to now is 23.0 secs Computing kpt #: 176 total cpu time spent up to now is 23.1 secs Computing kpt #: 177 total cpu time spent up to now is 23.2 secs Computing kpt #: 178 total cpu time spent up to now is 23.4 secs Computing kpt #: 179 total cpu time spent up to now is 23.5 secs Computing kpt #: 180 total cpu time spent up to now is 23.6 secs Computing kpt #: 181 total cpu time spent up to now is 23.7 secs Computing kpt #: 182 total cpu time spent up to now is 23.8 secs Computing kpt #: 183 total cpu time spent up to now is 24.0 secs Computing kpt #: 184 total cpu time spent up to now is 24.1 secs Computing kpt #: 185 total cpu time spent up to now is 24.2 secs Computing kpt #: 186 total cpu time spent up to now is 24.3 secs Computing kpt #: 187 total cpu time spent up to now is 24.5 secs Computing kpt #: 188 total cpu time spent up to now is 24.6 secs Computing kpt #: 189 total cpu time spent up to now is 24.7 secs Computing kpt #: 190 total cpu time spent up to now is 24.8 secs Computing kpt #: 191 total cpu time spent up to now is 24.9 secs Computing kpt #: 192 total cpu time spent up to now is 25.1 secs Computing kpt #: 193 total cpu time spent up to now is 25.2 secs Computing kpt #: 194 total cpu time spent up to now is 25.3 secs Computing kpt #: 195 total cpu time spent up to now is 25.4 secs Computing kpt #: 196 total cpu time spent up to now is 25.5 secs Computing kpt #: 197 total cpu time spent up to now is 25.7 secs Computing kpt #: 198 total cpu time spent up to now is 25.8 secs Computing kpt #: 199 total cpu time spent up to now is 25.9 secs Computing kpt #: 200 total cpu time spent up to now is 26.0 secs Computing kpt #: 201 total cpu time spent up to now is 26.1 secs Computing kpt #: 202 total cpu time spent up to now is 26.2 secs Computing kpt #: 203 total cpu time spent up to now is 26.4 secs Computing kpt #: 204 total cpu time spent up to now is 26.5 secs Computing kpt #: 205 total cpu time spent up to now is 26.6 secs Computing kpt #: 206 total cpu time spent up to now is 26.7 secs Computing kpt #: 207 total cpu time spent up to now is 26.8 secs Computing kpt #: 208 total cpu time spent up to now is 26.9 secs Computing kpt #: 209 total cpu time spent up to now is 27.0 secs Computing kpt #: 210 total cpu time spent up to now is 27.2 secs Computing kpt #: 211 total cpu time spent up to now is 27.3 secs Computing kpt #: 212 total cpu time spent up to now is 27.4 secs Computing kpt #: 213 total cpu time spent up to now is 27.5 secs Computing kpt #: 214 total cpu time spent up to now is 27.6 secs Computing kpt #: 215 total cpu time spent up to now is 27.8 secs Computing kpt #: 216 total cpu time spent up to now is 27.9 secs Computing kpt #: 217 total cpu time spent up to now is 28.0 secs Computing kpt #: 218 total cpu time spent up to now is 28.1 secs Computing kpt #: 219 total cpu time spent up to now is 28.3 secs Computing kpt #: 220 total cpu time spent up to now is 28.4 secs Computing kpt #: 221 total cpu time spent up to now is 28.5 secs Computing kpt #: 222 total cpu time spent up to now is 28.6 secs Computing kpt #: 223 total cpu time spent up to now is 28.8 secs Computing kpt #: 224 total cpu time spent up to now is 28.9 secs Computing kpt #: 225 total cpu time spent up to now is 29.1 secs Computing kpt #: 226 total cpu time spent up to now is 29.2 secs Computing kpt #: 227 total cpu time spent up to now is 29.4 secs Computing kpt #: 228 total cpu time spent up to now is 29.5 secs Computing kpt #: 229 total cpu time spent up to now is 29.7 secs Computing kpt #: 230 total cpu time spent up to now is 29.9 secs Computing kpt #: 231 total cpu time spent up to now is 30.0 secs Computing kpt #: 232 total cpu time spent up to now is 30.2 secs Computing kpt #: 233 total cpu time spent up to now is 30.4 secs Computing kpt #: 234 total cpu time spent up to now is 30.5 secs Computing kpt #: 235 total cpu time spent up to now is 30.7 secs Computing kpt #: 236 total cpu time spent up to now is 30.8 secs Computing kpt #: 237 total cpu time spent up to now is 30.9 secs Computing kpt #: 238 total cpu time spent up to now is 31.1 secs Computing kpt #: 239 total cpu time spent up to now is 31.2 secs Computing kpt #: 240 total cpu time spent up to now is 31.4 secs Computing kpt #: 241 total cpu time spent up to now is 31.5 secs Computing kpt #: 242 total cpu time spent up to now is 31.6 secs Computing kpt #: 243 total cpu time spent up to now is 31.8 secs Computing kpt #: 244 total cpu time spent up to now is 31.9 secs Computing kpt #: 245 total cpu time spent up to now is 32.0 secs Computing kpt #: 246 total cpu time spent up to now is 32.2 secs Computing kpt #: 247 total cpu time spent up to now is 32.3 secs Computing kpt #: 248 total cpu time spent up to now is 32.4 secs Computing kpt #: 249 total cpu time spent up to now is 32.5 secs Computing kpt #: 250 total cpu time spent up to now is 32.7 secs Computing kpt #: 251 total cpu time spent up to now is 32.8 secs Computing kpt #: 252 total cpu time spent up to now is 32.9 secs Computing kpt #: 253 total cpu time spent up to now is 33.1 secs Computing kpt #: 254 total cpu time spent up to now is 33.2 secs Computing kpt #: 255 total cpu time spent up to now is 33.3 secs Computing kpt #: 256 total cpu time spent up to now is 33.4 secs Computing kpt #: 257 total cpu time spent up to now is 33.6 secs Computing kpt #: 258 total cpu time spent up to now is 33.7 secs Computing kpt #: 259 total cpu time spent up to now is 33.8 secs Computing kpt #: 260 total cpu time spent up to now is 34.0 secs Computing kpt #: 261 total cpu time spent up to now is 34.1 secs Computing kpt #: 262 total cpu time spent up to now is 34.2 secs Computing kpt #: 263 total cpu time spent up to now is 34.3 secs Computing kpt #: 264 total cpu time spent up to now is 34.4 secs Computing kpt #: 265 total cpu time spent up to now is 34.6 secs Computing kpt #: 266 total cpu time spent up to now is 34.7 secs Computing kpt #: 267 total cpu time spent up to now is 34.8 secs Computing kpt #: 268 total cpu time spent up to now is 34.9 secs Computing kpt #: 269 total cpu time spent up to now is 35.1 secs Computing kpt #: 270 total cpu time spent up to now is 35.2 secs Computing kpt #: 271 total cpu time spent up to now is 35.3 secs Computing kpt #: 272 total cpu time spent up to now is 35.5 secs Computing kpt #: 273 total cpu time spent up to now is 35.6 secs Computing kpt #: 274 total cpu time spent up to now is 35.7 secs Computing kpt #: 275 total cpu time spent up to now is 35.8 secs Computing kpt #: 276 total cpu time spent up to now is 35.9 secs Computing kpt #: 277 total cpu time spent up to now is 36.1 secs Computing kpt #: 278 total cpu time spent up to now is 36.2 secs Computing kpt #: 279 total cpu time spent up to now is 36.3 secs Computing kpt #: 280 total cpu time spent up to now is 36.4 secs Computing kpt #: 281 total cpu time spent up to now is 36.5 secs Computing kpt #: 282 total cpu time spent up to now is 36.7 secs Computing kpt #: 283 total cpu time spent up to now is 36.8 secs Computing kpt #: 284 total cpu time spent up to now is 36.9 secs Computing kpt #: 285 total cpu time spent up to now is 37.0 secs Computing kpt #: 286 total cpu time spent up to now is 37.1 secs Computing kpt #: 287 total cpu time spent up to now is 37.2 secs Computing kpt #: 288 total cpu time spent up to now is 37.4 secs Computing kpt #: 289 total cpu time spent up to now is 37.5 secs Computing kpt #: 290 total cpu time spent up to now is 37.6 secs Computing kpt #: 291 total cpu time spent up to now is 37.7 secs Computing kpt #: 292 total cpu time spent up to now is 37.8 secs Computing kpt #: 293 total cpu time spent up to now is 37.9 secs Computing kpt #: 294 total cpu time spent up to now is 38.0 secs Computing kpt #: 295 total cpu time spent up to now is 38.2 secs Computing kpt #: 296 total cpu time spent up to now is 38.3 secs Computing kpt #: 297 total cpu time spent up to now is 38.4 secs Computing kpt #: 298 total cpu time spent up to now is 38.5 secs Computing kpt #: 299 total cpu time spent up to now is 38.6 secs Computing kpt #: 300 total cpu time spent up to now is 38.7 secs Computing kpt #: 301 total cpu time spent up to now is 38.8 secs Computing kpt #: 302 total cpu time spent up to now is 38.9 secs Computing kpt #: 303 total cpu time spent up to now is 39.1 secs Computing kpt #: 304 total cpu time spent up to now is 39.2 secs Computing kpt #: 305 total cpu time spent up to now is 39.3 secs Computing kpt #: 306 total cpu time spent up to now is 39.4 secs Computing kpt #: 307 total cpu time spent up to now is 39.5 secs Computing kpt #: 308 total cpu time spent up to now is 39.6 secs Computing kpt #: 309 total cpu time spent up to now is 39.7 secs Computing kpt #: 310 total cpu time spent up to now is 39.8 secs Computing kpt #: 311 total cpu time spent up to now is 39.9 secs Computing kpt #: 312 total cpu time spent up to now is 40.0 secs Computing kpt #: 313 total cpu time spent up to now is 40.2 secs Computing kpt #: 314 total cpu time spent up to now is 40.3 secs Computing kpt #: 315 total cpu time spent up to now is 40.4 secs Computing kpt #: 316 total cpu time spent up to now is 40.5 secs Computing kpt #: 317 total cpu time spent up to now is 40.7 secs Computing kpt #: 318 total cpu time spent up to now is 40.8 secs Computing kpt #: 319 total cpu time spent up to now is 40.9 secs Computing kpt #: 320 total cpu time spent up to now is 41.1 secs Computing kpt #: 321 total cpu time spent up to now is 41.2 secs Computing kpt #: 322 total cpu time spent up to now is 41.3 secs Computing kpt #: 323 total cpu time spent up to now is 41.5 secs Computing kpt #: 324 total cpu time spent up to now is 41.6 secs Computing kpt #: 325 total cpu time spent up to now is 41.8 secs Computing kpt #: 326 total cpu time spent up to now is 41.9 secs Computing kpt #: 327 total cpu time spent up to now is 42.0 secs Computing kpt #: 328 total cpu time spent up to now is 42.2 secs Computing kpt #: 329 total cpu time spent up to now is 42.3 secs Computing kpt #: 330 total cpu time spent up to now is 42.4 secs Computing kpt #: 331 total cpu time spent up to now is 42.6 secs Computing kpt #: 332 total cpu time spent up to now is 42.7 secs Computing kpt #: 333 total cpu time spent up to now is 42.9 secs Computing kpt #: 334 total cpu time spent up to now is 43.0 secs Computing kpt #: 335 total cpu time spent up to now is 43.1 secs Computing kpt #: 336 total cpu time spent up to now is 43.3 secs Computing kpt #: 337 total cpu time spent up to now is 43.4 secs Computing kpt #: 338 total cpu time spent up to now is 43.6 secs Computing kpt #: 339 total cpu time spent up to now is 43.7 secs Computing kpt #: 340 total cpu time spent up to now is 43.8 secs Computing kpt #: 341 total cpu time spent up to now is 44.0 secs Computing kpt #: 342 total cpu time spent up to now is 44.1 secs Computing kpt #: 343 total cpu time spent up to now is 44.2 secs Computing kpt #: 344 total cpu time spent up to now is 44.4 secs Computing kpt #: 345 total cpu time spent up to now is 44.5 secs Computing kpt #: 346 total cpu time spent up to now is 44.7 secs Computing kpt #: 347 total cpu time spent up to now is 44.8 secs Computing kpt #: 348 total cpu time spent up to now is 45.0 secs ethr = 5.56E-08, avg # of iterations = 15.9 total cpu time spent up to now is 45.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2197 PWs) bands (ev): -27.8522 -27.8522 -10.6498 -10.6498 -9.5687 -9.5687 -9.4142 -9.4142 -3.7760 -3.7760 3.2065 3.2065 5.9679 5.9679 6.4887 6.4887 6.6346 6.6346 8.1177 8.1177 10.3051 10.3051 10.4557 10.4557 11.3254 11.3254 k = 0.0111 0.0064-0.0000 ( 2197 PWs) bands (ev): -27.8521 -27.8521 -10.6499 -10.6499 -9.5688 -9.5688 -9.4145 -9.4145 -3.7746 -3.7746 3.2042 3.2042 5.9696 5.9696 6.4815 6.4815 6.6267 6.6267 8.1319 8.1319 10.2974 10.2974 10.4473 10.4473 11.3363 11.3363 k = 0.0222 0.0128-0.0000 ( 2197 PWs) bands (ev): -27.8521 -27.8521 -10.6502 -10.6502 -9.5689 -9.5689 -9.4152 -9.4152 -3.7702 -3.7702 3.1973 3.1973 5.9750 5.9750 6.4582 6.4582 6.6065 6.6065 8.1729 8.1729 10.2708 10.2708 10.4287 10.4287 11.3650 11.3650 k = 0.0333 0.0192-0.0000 ( 2197 PWs) bands (ev): -27.8520 -27.8520 -10.6505 -10.6505 -9.5692 -9.5692 -9.4164 -9.4164 -3.7630 -3.7630 3.1858 3.1858 5.9837 5.9837 6.4157 6.4157 6.5812 6.5812 8.2366 8.2366 10.2204 10.2204 10.4124 10.4124 11.4016 11.4016 k = 0.0444 0.0257-0.0000 ( 2197 PWs) bands (ev): -27.8518 -27.8518 -10.6511 -10.6511 -9.5696 -9.5696 -9.4180 -9.4180 -3.7529 -3.7529 3.1696 3.1696 5.9958 5.9958 6.3537 6.3537 6.5561 6.5561 8.3176 8.3176 10.1493 10.1493 10.4034 10.4034 11.4353 11.4353 k = 0.0556 0.0321-0.0000 ( 2197 PWs) bands (ev): -27.8516 -27.8516 -10.6518 -10.6518 -9.5700 -9.5700 -9.4201 -9.4201 -3.7400 -3.7400 3.1485 3.1485 6.0106 6.0106 6.2769 6.2769 6.5319 6.5319 8.4105 8.4105 10.0658 10.0658 10.3999 10.3999 11.4580 11.4580 k = 0.0667 0.0385-0.0000 ( 2189 PWs) bands (ev): -27.8514 -27.8514 -10.6527 -10.6527 -9.5706 -9.5706 -9.4226 -9.4226 -3.7241 -3.7241 3.1224 3.1224 6.0264 6.0264 6.1922 6.1922 6.5075 6.5075 8.5101 8.5101 9.9776 9.9776 10.3994 10.3994 11.4654 11.4654 k = 0.0778 0.0449-0.0000 ( 2191 PWs) bands (ev): -27.8511 -27.8511 -10.6537 -10.6537 -9.5713 -9.5713 -9.4255 -9.4255 -3.7055 -3.7055 3.0912 3.0912 6.0318 6.0318 6.1153 6.1153 6.4820 6.4820 8.6114 8.6114 9.8904 9.8904 10.4007 10.4007 11.4556 11.4556 k = 0.0889 0.0513-0.0000 ( 2183 PWs) bands (ev): -27.8508 -27.8508 -10.6548 -10.6548 -9.5722 -9.5722 -9.4287 -9.4287 -3.6840 -3.6840 3.0548 3.0548 5.9761 5.9761 6.0997 6.0997 6.4549 6.4549 8.7091 8.7091 9.8098 9.8098 10.4030 10.4030 11.4255 11.4255 k = 0.1000 0.0577-0.0000 ( 2187 PWs) bands (ev): -27.8504 -27.8504 -10.6561 -10.6561 -9.5731 -9.5731 -9.4323 -9.4323 -3.6597 -3.6597 3.0128 3.0128 5.8854 5.8854 6.1215 6.1215 6.4263 6.4263 8.7962 8.7962 9.7419 9.7419 10.4057 10.4057 11.3729 11.3729 k = 0.1111 0.0642-0.0000 ( 2179 PWs) bands (ev): -27.8500 -27.8500 -10.6576 -10.6576 -9.5742 -9.5742 -9.4362 -9.4362 -3.6326 -3.6326 2.9653 2.9653 5.7907 5.7907 6.1506 6.1506 6.3964 6.3964 8.8641 8.8641 9.6947 9.6947 10.4083 10.4083 11.3021 11.3021 k = 0.1222 0.0706-0.0000 ( 2179 PWs) bands (ev): -27.8496 -27.8496 -10.6592 -10.6592 -9.5754 -9.5754 -9.4404 -9.4404 -3.6028 -3.6028 2.9120 2.9120 5.6971 5.6971 6.1825 6.1825 6.3661 6.3661 8.9037 8.9037 9.6763 9.6763 10.4106 10.4106 11.2193 11.2193 k = 0.1333 0.0770-0.0000 ( 2179 PWs) bands (ev): -27.8492 -27.8492 -10.6609 -10.6609 -9.5767 -9.5767 -9.4448 -9.4448 -3.5702 -3.5702 2.8529 2.8529 5.6063 5.6063 6.2138 6.2138 6.3382 6.3382 8.9097 8.9097 9.6905 9.6905 10.4121 10.4121 11.1285 11.1285 k = 0.1444 0.0834-0.0000 ( 2179 PWs) bands (ev): -27.8487 -27.8487 -10.6628 -10.6628 -9.5782 -9.5782 -9.4493 -9.4493 -3.5350 -3.5350 2.7880 2.7880 5.5192 5.5192 6.2343 6.2343 6.3223 6.3223 8.8857 8.8857 9.7322 9.7322 10.4125 10.4125 11.0322 11.0322 k = 0.1556 0.0898-0.0000 ( 2179 PWs) bands (ev): -27.8482 -27.8482 -10.6648 -10.6648 -9.5799 -9.5799 -9.4540 -9.4540 -3.4970 -3.4970 2.7172 2.7172 5.4365 5.4365 6.2257 6.2257 6.3368 6.3368 8.8406 8.8406 9.7903 9.7903 10.4115 10.4115 10.9324 10.9324 k = 0.1667 0.0962-0.0000 ( 2175 PWs) bands (ev): -27.8476 -27.8476 -10.6669 -10.6669 -9.5817 -9.5817 -9.4588 -9.4588 -3.4564 -3.4564 2.6406 2.6406 5.3585 5.3585 6.1971 6.1971 6.3725 6.3725 8.7833 8.7833 9.8537 9.8537 10.4088 10.4088 10.8309 10.8309 k = 0.1778 0.1026-0.0000 ( 2169 PWs) bands (ev): -27.8471 -27.8471 -10.6691 -10.6691 -9.5837 -9.5837 -9.4636 -9.4636 -3.4133 -3.4133 2.5585 2.5585 5.2855 5.2855 6.1622 6.1622 6.4156 6.4156 8.7201 8.7201 9.9131 9.9131 10.4042 10.4042 10.7296 10.7296 k = 0.1889 0.1091-0.0000 ( 2167 PWs) bands (ev): -27.8465 -27.8465 -10.6714 -10.6714 -9.5859 -9.5859 -9.4684 -9.4684 -3.3675 -3.3675 2.4711 2.4711 5.2175 5.2175 6.1250 6.1250 6.4619 6.4619 8.6550 8.6550 9.9617 9.9617 10.3975 10.3975 10.6309 10.6309 k = 0.2000 0.1155-0.0000 ( 2173 PWs) bands (ev): -27.8459 -27.8459 -10.6739 -10.6739 -9.5883 -9.5883 -9.4731 -9.4731 -3.3193 -3.3193 2.3787 2.3787 5.1546 5.1546 6.0868 6.0868 6.5099 6.5099 8.5905 8.5905 9.9935 9.9935 10.3888 10.3888 10.5379 10.5379 k = 0.2111 0.1219-0.0000 ( 2167 PWs) bands (ev): -27.8453 -27.8453 -10.6764 -10.6764 -9.5909 -9.5909 -9.4777 -9.4777 -3.2685 -3.2685 2.2816 2.2816 5.0966 5.0966 6.0481 6.0481 6.5589 6.5589 8.5284 8.5284 10.0034 10.0034 10.3780 10.3780 10.4552 10.4552 k = 0.2222 0.1283-0.0000 ( 2171 PWs) bands (ev): -27.8447 -27.8447 -10.6789 -10.6789 -9.5937 -9.5937 -9.4821 -9.4821 -3.2154 -3.2154 2.1803 2.1803 5.0434 5.0434 6.0095 6.0095 6.6083 6.6083 8.4697 8.4697 9.9872 9.9872 10.3646 10.3646 10.3882 10.3882 k = 0.2333 0.1347-0.0000 ( 2171 PWs) bands (ev): -27.8441 -27.8441 -10.6816 -10.6816 -9.5967 -9.5967 -9.4864 -9.4864 -3.1598 -3.1598 2.0752 2.0752 4.9947 4.9947 5.9711 5.9711 6.6574 6.6574 8.4151 8.4151 9.9440 9.9440 10.3354 10.3354 10.3530 10.3530 k = 0.2444 0.1411-0.0000 ( 2172 PWs) bands (ev): -27.8434 -27.8434 -10.6843 -10.6843 -9.5999 -9.5999 -9.4905 -9.4905 -3.1019 -3.1019 1.9668 1.9668 4.9502 4.9502 5.9331 5.9331 6.7057 6.7057 8.3652 8.3652 9.8791 9.8791 10.3011 10.3011 10.3363 10.3363 k = 0.2556 0.1475-0.0000 ( 2168 PWs) bands (ev): -27.8428 -27.8428 -10.6870 -10.6870 -9.6032 -9.6032 -9.4943 -9.4943 -3.0418 -3.0418 1.8555 1.8555 4.9097 4.9097 5.8957 5.8957 6.7528 6.7528 8.3204 8.3204 9.8004 9.8004 10.2755 10.2755 10.3190 10.3190 k = 0.2667 0.1540-0.0000 ( 2168 PWs) bands (ev): -27.8422 -27.8422 -10.6898 -10.6898 -9.6068 -9.6068 -9.4978 -9.4978 -2.9795 -2.9795 1.7417 1.7417 4.8728 4.8728 5.8592 5.8592 6.7981 6.7981 8.2808 8.2808 9.7149 9.7149 10.2550 10.2550 10.3007 10.3007 k = 0.2778 0.1604-0.0000 ( 2162 PWs) bands (ev): -27.8415 -27.8415 -10.6926 -10.6926 -9.6104 -9.6104 -9.5011 -9.5011 -2.9151 -2.9151 1.6261 1.6261 4.8393 4.8393 5.8235 5.8235 6.8412 6.8412 8.2463 8.2463 9.6269 9.6269 10.2375 10.2375 10.2817 10.2817 k = 0.2889 0.1668-0.0000 ( 2160 PWs) bands (ev): -27.8409 -27.8409 -10.6954 -10.6954 -9.6142 -9.6142 -9.5041 -9.5041 -2.8486 -2.8486 1.5090 1.5090 4.8090 4.8090 5.7890 5.7890 6.8817 6.8817 8.2169 8.2169 9.5392 9.5392 10.2221 10.2221 10.2623 10.2623 k = 0.3000 0.1732-0.0000 ( 2168 PWs) bands (ev): -27.8403 -27.8403 -10.6981 -10.6981 -9.6180 -9.6180 -9.5069 -9.5069 -2.7802 -2.7802 1.3908 1.3908 4.7814 4.7814 5.7556 5.7556 6.9193 6.9193 8.1920 8.1920 9.4537 9.4537 10.2086 10.2086 10.2428 10.2428 k = 0.3111 0.1796-0.0000 ( 2170 PWs) bands (ev): -27.8397 -27.8397 -10.7009 -10.7009 -9.6219 -9.6219 -9.5094 -9.5094 -2.7100 -2.7100 1.2720 1.2720 4.7564 4.7564 5.7234 5.7234 6.9538 6.9538 8.1710 8.1710 9.3718 9.3718 10.1973 10.1973 10.2235 10.2235 k = 0.3222 0.1860-0.0000 ( 2170 PWs) bands (ev): -27.8391 -27.8391 -10.7035 -10.7035 -9.6258 -9.6258 -9.5117 -9.5117 -2.6381 -2.6381 1.1530 1.1530 4.7338 4.7338 5.6927 5.6927 6.9853 6.9853 8.1531 8.1531 9.2945 9.2945 10.1874 10.1874 10.2057 10.2057 k = 0.3333 0.1925-0.0000 ( 2172 PWs) bands (ev): -27.8386 -27.8386 -10.7062 -10.7062 -9.6297 -9.6297 -9.5137 -9.5137 -2.5647 -2.5647 1.0342 1.0342 4.7133 4.7133 5.6635 5.6635 7.0139 7.0139 8.1370 8.1370 9.2228 9.2228 10.1761 10.1761 10.1927 10.1927 k = 0.3444 0.1989-0.0000 ( 2172 PWs) bands (ev): -27.8380 -27.8380 -10.7087 -10.7087 -9.6335 -9.6335 -9.5155 -9.5155 -2.4900 -2.4900 0.9160 0.9160 4.6948 4.6948 5.6358 5.6358 7.0399 7.0399 8.1216 8.1216 9.1575 9.1575 10.1605 10.1605 10.1878 10.1878 k = 0.3556 0.2053-0.0000 ( 2178 PWs) bands (ev): -27.8375 -27.8375 -10.7112 -10.7112 -9.6371 -9.6371 -9.5171 -9.5171 -2.4141 -2.4141 0.7990 0.7990 4.6782 4.6782 5.6097 5.6097 7.0637 7.0637 8.1057 8.1057 9.0992 9.0992 10.1435 10.1435 10.1886 10.1886 k = 0.3667 0.2117-0.0000 ( 2182 PWs) bands (ev): -27.8370 -27.8370 -10.7135 -10.7135 -9.6407 -9.6407 -9.5185 -9.5185 -2.3374 -2.3374 0.6834 0.6834 4.6632 4.6632 5.5853 5.5853 7.0856 7.0856 8.0881 8.0881 9.0486 9.0486 10.1267 10.1267 10.1935 10.1935 k = 0.3778 0.2181-0.0000 ( 2182 PWs) bands (ev): -27.8366 -27.8366 -10.7157 -10.7157 -9.6441 -9.6441 -9.5198 -9.5198 -2.2602 -2.2602 0.5699 0.5699 4.6497 4.6497 5.5627 5.5627 7.1060 7.1060 8.0679 8.0679 9.0057 9.0057 10.1107 10.1107 10.2021 10.2021 k = 0.3889 0.2245-0.0000 ( 2184 PWs) bands (ev): -27.8362 -27.8362 -10.7178 -10.7178 -9.6472 -9.6472 -9.5209 -9.5209 -2.1829 -2.1829 0.4591 0.4591 4.6377 4.6377 5.5419 5.5419 7.1254 7.1254 8.0449 8.0449 8.9703 8.9703 10.0956 10.0956 10.2138 10.2138 k = 0.4000 0.2309-0.0000 ( 2180 PWs) bands (ev): -27.8358 -27.8358 -10.7197 -10.7197 -9.6502 -9.6502 -9.5218 -9.5218 -2.1061 -2.1061 0.3515 0.3515 4.6271 4.6271 5.5229 5.5229 7.1441 7.1441 8.0191 8.0191 8.9421 8.9421 10.0817 10.0817 10.2284 10.2284 k = 0.4111 0.2374-0.0000 ( 2180 PWs) bands (ev): -27.8354 -27.8354 -10.7214 -10.7214 -9.6529 -9.6529 -9.5226 -9.5226 -2.0304 -2.0304 0.2481 0.2481 4.6178 4.6178 5.5058 5.5058 7.1621 7.1621 7.9909 7.9909 8.9201 8.9201 10.0690 10.0690 10.2450 10.2450 k = 0.4222 0.2438-0.0000 ( 2176 PWs) bands (ev): -27.8351 -27.8351 -10.7230 -10.7230 -9.6553 -9.6553 -9.5233 -9.5233 -1.9569 -1.9569 0.1498 0.1498 4.6097 4.6097 5.4906 5.4906 7.1797 7.1797 7.9613 7.9613 8.9035 8.9035 10.0577 10.0577 10.2630 10.2630 k = 0.4333 0.2502-0.0000 ( 2172 PWs) bands (ev): -27.8348 -27.8348 -10.7244 -10.7244 -9.6574 -9.6574 -9.5239 -9.5239 -1.8866 -1.8866 0.0579 0.0579 4.6027 4.6027 5.4774 5.4774 7.1966 7.1966 7.9315 7.9315 8.8913 8.8913 10.0477 10.0477 10.2814 10.2814 k = 0.4444 0.2566-0.0000 ( 2166 PWs) bands (ev): -27.8346 -27.8346 -10.7256 -10.7256 -9.6593 -9.6593 -9.5244 -9.5244 -1.8211 -1.8211 -0.0260 -0.0260 4.5969 4.5969 5.4662 5.4662 7.2126 7.2126 7.9027 7.9027 8.8825 8.8825 10.0392 10.0392 10.2994 10.2994 k = 0.4556 0.2630-0.0000 ( 2166 PWs) bands (ev): -27.8344 -27.8344 -10.7266 -10.7266 -9.6608 -9.6608 -9.5248 -9.5248 -1.7623 -1.7623 -0.0999 -0.0999 4.5922 4.5922 5.4570 5.4570 7.2271 7.2271 7.8763 7.8763 8.8763 8.8763 10.0322 10.0322 10.3158 10.3158 k = 0.4667 0.2694-0.0000 ( 2168 PWs) bands (ev): -27.8342 -27.8342 -10.7274 -10.7274 -9.6620 -9.6620 -9.5251 -9.5251 -1.7124 -1.7124 -0.1615 -0.1615 4.5886 4.5886 5.4498 5.4498 7.2397 7.2397 7.8538 7.8538 8.8722 8.8722 10.0266 10.0266 10.3297 10.3297 k = 0.4778 0.2758-0.0000 ( 2164 PWs) bands (ev): -27.8341 -27.8341 -10.7279 -10.7279 -9.6628 -9.6628 -9.5253 -9.5253 -1.6742 -1.6742 -0.2083 -0.2083 4.5860 4.5860 5.4447 5.4447 7.2494 7.2494 7.8365 7.8365 8.8695 8.8695 10.0227 10.0227 10.3403 10.3403 k = 0.4889 0.2823-0.0000 ( 2168 PWs) bands (ev): -27.8341 -27.8341 -10.7283 -10.7283 -9.6634 -9.6634 -9.5254 -9.5254 -1.6499 -1.6499 -0.2376 -0.2376 4.5845 4.5845 5.4416 5.4416 7.2557 7.2557 7.8256 7.8256 8.8681 8.8681 10.0203 10.0203 10.3470 10.3470 k = 0.5000 0.2887-0.0000 ( 2166 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6635 -9.6635 -9.5255 -9.5255 -1.6416 -1.6416 -0.2476 -0.2476 4.5839 4.5839 5.4406 5.4406 7.2578 7.2578 7.8218 7.8218 8.8676 8.8676 10.0195 10.0195 10.3493 10.3493 k = 0.5000 0.2887-0.0000 ( 2166 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6635 -9.6635 -9.5255 -9.5255 -1.6416 -1.6416 -0.2476 -0.2476 4.5839 4.5839 5.4406 5.4406 7.2578 7.2578 7.8218 7.8218 8.8676 8.8676 10.0195 10.0195 10.3493 10.3493 k = 0.4936 0.2998-0.0000 ( 2168 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6634 -9.6634 -9.5257 -9.5257 -1.6403 -1.6403 -0.2477 -0.2477 4.5814 4.5814 5.4319 5.4319 7.2529 7.2529 7.8369 7.8369 8.8715 8.8715 10.0218 10.0218 10.3510 10.3510 k = 0.4872 0.3109-0.0000 ( 2168 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6632 -9.6632 -9.5263 -9.5263 -1.6365 -1.6365 -0.2478 -0.2478 4.5733 4.5733 5.4073 5.4073 7.2385 7.2385 7.8810 7.8810 8.8834 8.8834 10.0281 10.0281 10.3565 10.3565 k = 0.4808 0.3220-0.0000 ( 2168 PWs) bands (ev): -27.8340 -27.8340 -10.7285 -10.7285 -9.6627 -9.6627 -9.5273 -9.5273 -1.6301 -1.6301 -0.2481 -0.2481 4.5588 4.5588 5.3702 5.3702 7.2150 7.2150 7.9509 7.9509 8.9036 8.9036 10.0370 10.0370 10.3670 10.3670 k = 0.4744 0.3331-0.0000 ( 2168 PWs) bands (ev): -27.8339 -27.8339 -10.7285 -10.7285 -9.6621 -9.6621 -9.5287 -9.5287 -1.6211 -1.6211 -0.2486 -0.2486 4.5364 4.5364 5.3257 5.3257 7.1831 7.1831 8.0420 8.0420 8.9330 8.9330 10.0465 10.0465 10.3839 10.3839 k = 0.4679 0.3442-0.0000 ( 2172 PWs) bands (ev): -27.8338 -27.8338 -10.7286 -10.7286 -9.6614 -9.6614 -9.5304 -9.5304 -1.6095 -1.6095 -0.2494 -0.2494 4.5043 4.5043 5.2796 5.2796 7.1437 7.1437 8.1490 8.1490 8.9728 8.9728 10.0540 10.0540 10.4090 10.4090 k = 0.4615 0.3553-0.0000 ( 2168 PWs) bands (ev): -27.8338 -27.8338 -10.7287 -10.7287 -9.6604 -9.6604 -9.5326 -9.5326 -1.5954 -1.5954 -0.2507 -0.2507 4.4608 4.4608 5.2372 5.2372 7.0976 7.0976 8.2662 8.2662 9.0250 9.0250 10.0577 10.0577 10.4435 10.4435 k = 0.4551 0.3664-0.0000 ( 2172 PWs) bands (ev): -27.8337 -27.8337 -10.7289 -10.7289 -9.6593 -9.6593 -9.5350 -9.5350 -1.5787 -1.5787 -0.2527 -0.2527 4.4051 4.4051 5.2025 5.2025 7.0457 7.0457 8.3877 8.3877 9.0923 9.0923 10.0564 10.0564 10.4875 10.4875 k = 0.4487 0.3775-0.0000 ( 2176 PWs) bands (ev): -27.8336 -27.8336 -10.7290 -10.7290 -9.6581 -9.6581 -9.5378 -9.5378 -1.5594 -1.5594 -0.2555 -0.2555 4.3376 4.3376 5.1779 5.1779 6.9887 6.9887 8.5074 8.5074 9.1779 9.1779 10.0502 10.0502 10.5402 10.5402 k = 0.4423 0.3886-0.0000 ( 2176 PWs) bands (ev): -27.8335 -27.8335 -10.7292 -10.7292 -9.6566 -9.6566 -9.5409 -9.5409 -1.5376 -1.5376 -0.2594 -0.2594 4.2601 4.2601 5.1638 5.1638 6.9276 6.9276 8.6201 8.6201 9.2846 9.2846 10.0396 10.0396 10.6004 10.6004 k = 0.4359 0.3997-0.0000 ( 2180 PWs) bands (ev): -27.8334 -27.8334 -10.7293 -10.7293 -9.6551 -9.6551 -9.5443 -9.5443 -1.5133 -1.5133 -0.2647 -0.2647 4.1752 4.1752 5.1595 5.1595 6.8630 6.8630 8.7227 8.7227 9.4135 9.4135 10.0253 10.0253 10.6664 10.6664 k = 0.4295 0.4108-0.0000 ( 2180 PWs) bands (ev): -27.8332 -27.8332 -10.7295 -10.7295 -9.6534 -9.6534 -9.5478 -9.5478 -1.4863 -1.4863 -0.2716 -0.2716 4.0855 4.0855 5.1638 5.1638 6.7957 6.7957 8.8150 8.8150 9.5629 9.5629 10.0080 10.0080 10.7367 10.7367 k = 0.4231 0.4219-0.0000 ( 2178 PWs) bands (ev): -27.8331 -27.8331 -10.7298 -10.7298 -9.6515 -9.6515 -9.5516 -9.5516 -1.4569 -1.4569 -0.2805 -0.2805 3.9936 3.9936 5.1755 5.1755 6.7263 6.7263 8.8989 8.8989 9.7293 9.7293 9.9887 9.9887 10.8099 10.8099 k = 0.4167 0.4330-0.0000 ( 2174 PWs) bands (ev): -27.8330 -27.8330 -10.7300 -10.7300 -9.6496 -9.6496 -9.5555 -9.5555 -1.4248 -1.4248 -0.2917 -0.2917 3.9018 3.9018 5.1934 5.1934 6.6554 6.6554 8.9766 8.9766 9.9065 9.9065 9.9699 9.9699 10.8845 10.8845 k = 0.4103 0.4441-0.0000 ( 2176 PWs) bands (ev): -27.8328 -27.8328 -10.7302 -10.7302 -9.6475 -9.6475 -9.5596 -9.5596 -1.3903 -1.3903 -0.3056 -0.3056 3.8119 3.8119 5.2166 5.2166 6.5835 6.5835 9.0502 9.0502 9.9424 9.9424 10.1008 10.1008 10.9594 10.9594 k = 0.4038 0.4552-0.0000 ( 2176 PWs) bands (ev): -27.8327 -27.8327 -10.7305 -10.7305 -9.6453 -9.6453 -9.5637 -9.5637 -1.3532 -1.3532 -0.3225 -0.3225 3.7253 3.7253 5.2445 5.2445 6.5111 6.5111 9.1211 9.1211 9.9195 9.9195 10.2961 10.2961 11.0333 11.0333 k = 0.3974 0.4663-0.0000 ( 2168 PWs) bands (ev): -27.8326 -27.8326 -10.7308 -10.7308 -9.6430 -9.6430 -9.5680 -9.5680 -1.3136 -1.3136 -0.3428 -0.3428 3.6434 3.6434 5.2765 5.2765 6.4384 6.4384 9.1899 9.1899 9.8957 9.8957 10.4958 10.4958 11.1051 11.1051 k = 0.3910 0.4774-0.0000 ( 2170 PWs) bands (ev): -27.8324 -27.8324 -10.7310 -10.7310 -9.6407 -9.6407 -9.5722 -9.5722 -1.2714 -1.2714 -0.3668 -0.3668 3.5672 3.5672 5.3122 5.3122 6.3660 6.3660 9.2569 9.2569 9.8715 9.8715 10.6971 10.6971 11.1737 11.1737 k = 0.3846 0.4885-0.0000 ( 2170 PWs) bands (ev): -27.8323 -27.8323 -10.7313 -10.7313 -9.6383 -9.6383 -9.5763 -9.5763 -1.2267 -1.2267 -0.3948 -0.3948 3.4974 3.4974 5.3513 5.3513 6.2940 6.2940 9.3220 9.3220 9.8474 9.8474 10.8972 10.8972 11.2380 11.2380 k = 0.3782 0.4996-0.0000 ( 2166 PWs) bands (ev): -27.8322 -27.8322 -10.7316 -10.7316 -9.6358 -9.6358 -9.5804 -9.5804 -1.1796 -1.1796 -0.4271 -0.4271 3.4349 3.4349 5.3935 5.3935 6.2227 6.2227 9.3845 9.3845 9.8237 9.8237 11.0926 11.0926 11.2973 11.2973 k = 0.3718 0.5107-0.0000 ( 2168 PWs) bands (ev): -27.8321 -27.8321 -10.7318 -10.7318 -9.6334 -9.6334 -9.5843 -9.5843 -1.1299 -1.1299 -0.4638 -0.4638 3.3801 3.3801 5.4385 5.4385 6.1524 6.1524 9.4439 9.4439 9.8007 9.8007 11.2772 11.2772 11.3527 11.3527 k = 0.3654 0.5218-0.0000 ( 2168 PWs) bands (ev): -27.8320 -27.8320 -10.7321 -10.7321 -9.6310 -9.6310 -9.5880 -9.5880 -1.0777 -1.0777 -0.5051 -0.5051 3.3335 3.3335 5.4863 5.4863 6.0834 6.0834 9.4992 9.4992 9.7786 9.7786 11.3875 11.3875 11.4612 11.4612 k = 0.3590 0.5329-0.0000 ( 2170 PWs) bands (ev): -27.8319 -27.8319 -10.7323 -10.7323 -9.6287 -9.6287 -9.5914 -9.5914 -1.0231 -1.0231 -0.5511 -0.5511 3.2952 3.2952 5.5365 5.5365 6.0157 6.0157 9.5492 9.5492 9.7577 9.7577 11.4278 11.4278 11.6100 11.6100 k = 0.3526 0.5440-0.0000 ( 2166 PWs) bands (ev): -27.8319 -27.8319 -10.7325 -10.7325 -9.6267 -9.6267 -9.5943 -9.5943 -0.9660 -0.9660 -0.6017 -0.6017 3.2656 3.2656 5.5891 5.5891 5.9496 5.9496 9.5926 9.5926 9.7384 9.7384 11.4572 11.4572 11.7300 11.7300 k = 0.3462 0.5551-0.0000 ( 2174 PWs) bands (ev): -27.8318 -27.8318 -10.7326 -10.7326 -9.6250 -9.6250 -9.5967 -9.5967 -0.9064 -0.9064 -0.6568 -0.6568 3.2445 3.2445 5.6438 5.6438 5.8852 5.8852 9.6276 9.6276 9.7217 9.7217 11.4778 11.4778 11.8116 11.8116 k = 0.3397 0.5662-0.0000 ( 2178 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6239 -9.6239 -9.5982 -9.5982 -0.8444 -0.8444 -0.7163 -0.7163 3.2320 3.2320 5.7001 5.7001 5.8232 5.8232 9.6513 9.6513 9.7093 9.7093 11.4898 11.4898 11.8547 11.8547 k = 0.3333 0.5774-0.0000 ( 2178 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6235 -9.6235 -9.5987 -9.5987 -0.7814 -0.7814 -0.7786 -0.7786 3.2279 3.2279 5.7468 5.7468 5.7746 5.7746 9.6595 9.6595 9.7051 9.7051 11.4936 11.4936 11.8670 11.8670 k = 0.3333 0.5774-0.0000 ( 2178 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6235 -9.6235 -9.5987 -9.5987 -0.7814 -0.7814 -0.7786 -0.7786 3.2279 3.2279 5.7468 5.7468 5.7746 5.7746 9.6595 9.6595 9.7051 9.7051 11.4936 11.4936 11.8670 11.8670 k = 0.3269 0.5662-0.0000 ( 2174 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6239 -9.6239 -9.5982 -9.5982 -0.8475 -0.8475 -0.7132 -0.7132 3.2319 3.2319 5.7002 5.7002 5.8231 5.8231 9.6544 9.6544 9.7061 9.7061 11.4900 11.4900 11.8573 11.8573 k = 0.3205 0.5551-0.0000 ( 2170 PWs) bands (ev): -27.8318 -27.8318 -10.7326 -10.7326 -9.6248 -9.6248 -9.5968 -9.5968 -0.9185 -0.9185 -0.6440 -0.6440 3.2438 3.2438 5.6441 5.6441 5.8847 5.8847 9.6450 9.6450 9.7035 9.7035 11.4795 11.4795 11.8316 11.8316 k = 0.3141 0.5440-0.0000 ( 2170 PWs) bands (ev): -27.8319 -27.8319 -10.7324 -10.7324 -9.6261 -9.6261 -9.5948 -9.5948 -0.9926 -0.9926 -0.5724 -0.5724 3.2633 3.2633 5.5897 5.5897 5.9484 5.9484 9.6350 9.6350 9.6937 9.6937 11.4631 11.4631 11.7929 11.7929 k = 0.3077 0.5329-0.0000 ( 2178 PWs) bands (ev): -27.8320 -27.8320 -10.7321 -10.7321 -9.6275 -9.6275 -9.5923 -9.5923 -1.0695 -1.0695 -0.4986 -0.4986 3.2901 3.2901 5.5373 5.5373 6.0133 6.0133 9.6249 9.6249 9.6769 9.6769 11.4416 11.4416 11.7428 11.7428 k = 0.3013 0.5218-0.0000 ( 2184 PWs) bands (ev): -27.8321 -27.8321 -10.7317 -10.7317 -9.6289 -9.6289 -9.5896 -9.5896 -1.1488 -1.1488 -0.4224 -0.4224 3.3236 3.3236 5.4872 5.4872 6.0794 6.0794 9.6127 9.6127 9.6559 9.6559 11.4157 11.4157 11.6822 11.6822 k = 0.2949 0.5107-0.0000 ( 2184 PWs) bands (ev): -27.8322 -27.8322 -10.7312 -10.7312 -9.6302 -9.6302 -9.5866 -9.5866 -1.2301 -1.2301 -0.3440 -0.3440 3.3636 3.3636 5.4394 5.4394 6.1462 6.1462 9.5917 9.5917 9.6387 9.6387 11.3863 11.3863 11.6125 11.6125 k = 0.2885 0.4996-0.0000 ( 2184 PWs) bands (ev): -27.8324 -27.8324 -10.7306 -10.7306 -9.6313 -9.6313 -9.5835 -9.5835 -1.3131 -1.3131 -0.2633 -0.2633 3.4098 3.4098 5.3939 5.3939 6.2135 6.2135 9.5578 9.5578 9.6305 9.6305 11.3541 11.3541 11.5351 11.5351 k = 0.2821 0.4885-0.0000 ( 2182 PWs) bands (ev): -27.8326 -27.8326 -10.7298 -10.7298 -9.6322 -9.6322 -9.5802 -9.5802 -1.3973 -1.3973 -0.1805 -0.1805 3.4616 3.4616 5.3508 5.3508 6.2810 6.2810 9.5153 9.5153 9.6284 9.6284 11.3195 11.3195 11.4520 11.4520 k = 0.2756 0.4774-0.0000 ( 2178 PWs) bands (ev): -27.8328 -27.8328 -10.7289 -10.7289 -9.6329 -9.6329 -9.5769 -9.5769 -1.4825 -1.4825 -0.0955 -0.0955 3.5188 3.5188 5.3102 5.3102 6.3482 6.3482 9.4678 9.4678 9.6300 9.6300 11.2825 11.2825 11.3654 11.3654 k = 0.2692 0.4663-0.0000 ( 2176 PWs) bands (ev): -27.8331 -27.8331 -10.7279 -10.7279 -9.6333 -9.6333 -9.5735 -9.5735 -1.5683 -1.5683 -0.0084 -0.0084 3.5811 3.5811 5.2721 5.2721 6.4147 6.4147 9.4174 9.4174 9.6345 9.6345 11.2393 11.2393 11.2812 11.2812 k = 0.2628 0.4552-0.0000 ( 2174 PWs) bands (ev): -27.8334 -27.8334 -10.7268 -10.7268 -9.6334 -9.6334 -9.5701 -9.5701 -1.6544 -1.6544 0.0808 0.0808 3.6480 3.6480 5.2365 5.2365 6.4801 6.4801 9.3657 9.3657 9.6417 9.6417 11.1690 11.1690 11.2220 11.2220 k = 0.2564 0.4441-0.0000 ( 2168 PWs) bands (ev): -27.8337 -27.8337 -10.7255 -10.7255 -9.6332 -9.6332 -9.5667 -9.5667 -1.7406 -1.7406 0.1719 0.1719 3.7194 3.7194 5.2034 5.2034 6.5436 6.5436 9.3137 9.3137 9.6515 9.6515 11.0797 11.0797 11.1812 11.1812 k = 0.2500 0.4330-0.0000 ( 2160 PWs) bands (ev): -27.8340 -27.8340 -10.7241 -10.7241 -9.6328 -9.6328 -9.5631 -9.5631 -1.8267 -1.8267 0.2649 0.2649 3.7948 3.7948 5.1730 5.1730 6.6047 6.6047 9.2629 9.2629 9.6637 9.6637 10.9882 10.9882 11.1435 11.1435 k = 0.2436 0.4219-0.0000 ( 2160 PWs) bands (ev): -27.8344 -27.8344 -10.7225 -10.7225 -9.6321 -9.6321 -9.5596 -9.5596 -1.9123 -1.9123 0.3597 0.3597 3.8740 3.8740 5.1451 5.1451 6.6627 6.6627 9.2143 9.2143 9.6784 9.6784 10.8976 10.8976 11.1069 11.1069 k = 0.2372 0.4108-0.0000 ( 2156 PWs) bands (ev): -27.8348 -27.8348 -10.7208 -10.7208 -9.6311 -9.6311 -9.5560 -9.5560 -1.9973 -1.9973 0.4563 0.4563 3.9566 3.9566 5.1199 5.1199 6.7166 6.7166 9.1691 9.1691 9.6955 9.6955 10.8090 10.8090 11.0711 11.0711 k = 0.2308 0.3997-0.0000 ( 2160 PWs) bands (ev): -27.8353 -27.8353 -10.7190 -10.7190 -9.6299 -9.6299 -9.5524 -9.5524 -2.0815 -2.0815 0.5546 0.5546 4.0425 4.0425 5.0975 5.0975 6.7657 6.7657 9.1282 9.1282 9.7149 9.7149 10.7234 10.7234 11.0358 11.0358 k = 0.2244 0.3886-0.0000 ( 2158 PWs) bands (ev): -27.8357 -27.8357 -10.7170 -10.7170 -9.6284 -9.6284 -9.5488 -9.5488 -2.1648 -2.1648 0.6544 0.6544 4.1314 4.1314 5.0777 5.0777 6.8090 6.8090 9.0926 9.0926 9.7365 9.7365 10.6417 10.6417 11.0006 11.0006 k = 0.2179 0.3775-0.0000 ( 2166 PWs) bands (ev): -27.8362 -27.8362 -10.7149 -10.7149 -9.6267 -9.6267 -9.5451 -9.5451 -2.2469 -2.2469 0.7556 0.7556 4.2229 4.2229 5.0608 5.0608 6.8456 6.8456 9.0632 9.0632 9.7603 9.7603 10.5645 10.5645 10.9642 10.9642 k = 0.2115 0.3664-0.0000 ( 2166 PWs) bands (ev): -27.8367 -27.8367 -10.7127 -10.7127 -9.6248 -9.6248 -9.5413 -9.5413 -2.3277 -2.3277 0.8581 0.8581 4.3168 4.3168 5.0468 5.0468 6.8749 6.8749 9.0407 9.0407 9.7861 9.7861 10.4928 10.4928 10.9244 10.9244 k = 0.2051 0.3553-0.0000 ( 2170 PWs) bands (ev): -27.8373 -27.8373 -10.7104 -10.7104 -9.6227 -9.6227 -9.5375 -9.5375 -2.4072 -2.4072 0.9618 0.9618 4.4127 4.4127 5.0358 5.0358 6.8960 6.8960 9.0254 9.0254 9.8137 9.8137 10.4273 10.4273 10.8776 10.8776 k = 0.1987 0.3442-0.0000 ( 2168 PWs) bands (ev): -27.8378 -27.8378 -10.7080 -10.7080 -9.6205 -9.6205 -9.5336 -9.5336 -2.4851 -2.4851 1.0664 1.0664 4.5104 4.5104 5.0278 5.0278 6.9087 6.9087 9.0173 9.0173 9.8430 9.8430 10.3690 10.3690 10.8207 10.8207 k = 0.1923 0.3331-0.0000 ( 2164 PWs) bands (ev): -27.8384 -27.8384 -10.7055 -10.7055 -9.6181 -9.6181 -9.5296 -9.5296 -2.5614 -2.5614 1.1718 1.1718 4.6095 4.6095 5.0232 5.0232 6.9127 6.9127 9.0161 9.0161 9.8736 9.8736 10.3189 10.3189 10.7544 10.7544 k = 0.1859 0.3220-0.0000 ( 2168 PWs) bands (ev): -27.8390 -27.8390 -10.7029 -10.7029 -9.6156 -9.6156 -9.5256 -9.5256 -2.6359 -2.6359 1.2779 1.2779 4.7095 4.7095 5.0221 5.0221 6.9081 6.9081 9.0210 9.0210 9.9052 9.9052 10.2779 10.2779 10.6823 10.6823 k = 0.1795 0.3109-0.0000 ( 2168 PWs) bands (ev): -27.8396 -27.8396 -10.7003 -10.7003 -9.6130 -9.6130 -9.5214 -9.5214 -2.7087 -2.7087 1.3843 1.3843 4.8095 4.8095 5.0252 5.0252 6.8955 6.8955 9.0309 9.0309 9.9372 9.9372 10.2472 10.2472 10.6075 10.6075 k = 0.1731 0.2998-0.0000 ( 2170 PWs) bands (ev): -27.8402 -27.8402 -10.6976 -10.6976 -9.6103 -9.6103 -9.5172 -9.5172 -2.7795 -2.7795 1.4907 1.4907 4.9072 4.9072 5.0348 5.0348 6.8754 6.8754 9.0446 9.0446 9.9691 9.9691 10.2278 10.2278 10.5320 10.5320 k = 0.1667 0.2887-0.0000 ( 2166 PWs) bands (ev): -27.8408 -27.8408 -10.6949 -10.6949 -9.6076 -9.6076 -9.5128 -9.5128 -2.8483 -2.8483 1.5971 1.5971 4.9901 4.9901 5.0629 5.0629 6.8487 6.8487 9.0605 9.0605 9.9996 9.9996 10.2206 10.2206 10.4577 10.4577 k = 0.1603 0.2776-0.0000 ( 2160 PWs) bands (ev): -27.8415 -27.8415 -10.6922 -10.6922 -9.6049 -9.6049 -9.5084 -9.5084 -2.9151 -2.9151 1.7029 1.7029 5.0300 5.0300 5.1378 5.1378 6.8162 6.8162 9.0775 9.0775 10.0266 10.0266 10.2260 10.2260 10.3867 10.3867 k = 0.1538 0.2665-0.0000 ( 2160 PWs) bands (ev): -27.8421 -27.8421 -10.6895 -10.6895 -9.6021 -9.6021 -9.5038 -9.5038 -2.9797 -2.9797 1.8079 1.8079 5.0523 5.0523 5.2337 5.2337 6.7790 6.7790 9.0947 9.0947 10.0457 10.0457 10.2432 10.2432 10.3240 10.3240 k = 0.1474 0.2554-0.0000 ( 2156 PWs) bands (ev): -27.8428 -27.8428 -10.6868 -10.6868 -9.5995 -9.5995 -9.4991 -9.4991 -3.0422 -3.0422 1.9117 1.9117 5.0749 5.0749 5.3326 5.3326 6.7380 6.7380 9.1118 9.1118 10.0478 10.0478 10.2580 10.2580 10.2927 10.2927 k = 0.1410 0.2443-0.0000 ( 2158 PWs) bands (ev): -27.8434 -27.8434 -10.6841 -10.6841 -9.5969 -9.5969 -9.4943 -9.4943 -3.1024 -3.1024 2.0140 2.0140 5.1006 5.1006 5.4313 5.4313 6.6939 6.6939 9.1287 9.1287 10.0213 10.0213 10.2456 10.2456 10.3273 10.3273 k = 0.1346 0.2332-0.0000 ( 2156 PWs) bands (ev): -27.8440 -27.8440 -10.6814 -10.6814 -9.5943 -9.5943 -9.4894 -9.4894 -3.1603 -3.1603 2.1142 2.1142 5.1306 5.1306 5.5285 5.5285 6.6478 6.6478 9.1461 9.1461 9.9675 9.9675 10.2493 10.2493 10.3816 10.3816 k = 0.1282 0.2221-0.0000 ( 2152 PWs) bands (ev): -27.8447 -27.8447 -10.6788 -10.6788 -9.5919 -9.5919 -9.4844 -9.4844 -3.2159 -3.2159 2.2120 2.2120 5.1654 5.1654 5.6235 5.6235 6.6002 6.6002 9.1649 9.1649 9.8983 9.8983 10.2642 10.2642 10.4466 10.4466 k = 0.1218 0.2110-0.0000 ( 2154 PWs) bands (ev): -27.8453 -27.8453 -10.6762 -10.6762 -9.5895 -9.5895 -9.4794 -9.4794 -3.2691 -3.2691 2.3069 2.3069 5.2051 5.2051 5.7157 5.7157 6.5519 6.5519 9.1861 9.1861 9.8210 9.8210 10.2831 10.2831 10.5201 10.5201 k = 0.1154 0.1999-0.0000 ( 2164 PWs) bands (ev): -27.8459 -27.8459 -10.6738 -10.6738 -9.5873 -9.5873 -9.4743 -9.4743 -3.3198 -3.3198 2.3985 2.3985 5.2502 5.2502 5.8045 5.8045 6.5036 6.5036 9.2106 9.2106 9.7389 9.7389 10.3022 10.3022 10.6003 10.6003 k = 0.1090 0.1887-0.0000 ( 2168 PWs) bands (ev): -27.8465 -27.8465 -10.6714 -10.6714 -9.5852 -9.5852 -9.4693 -9.4693 -3.3680 -3.3680 2.4863 2.4863 5.3009 5.3009 5.8892 5.8892 6.4558 6.4558 9.2394 9.2394 9.6533 9.6533 10.3203 10.3203 10.6854 10.6854 k = 0.1026 0.1776-0.0000 ( 2180 PWs) bands (ev): -27.8471 -27.8471 -10.6690 -10.6690 -9.5832 -9.5832 -9.4642 -9.4642 -3.4137 -3.4137 2.5699 2.5699 5.3573 5.3573 5.9693 5.9693 6.4091 6.4091 9.2728 9.2728 9.5650 9.5650 10.3365 10.3365 10.7740 10.7740 k = 0.0962 0.1665-0.0000 ( 2183 PWs) bands (ev): -27.8476 -27.8476 -10.6668 -10.6668 -9.5814 -9.5814 -9.4592 -9.4592 -3.4569 -3.4569 2.6489 2.6489 5.4195 5.4195 6.0440 6.0440 6.3643 6.3643 9.3097 9.3097 9.4760 9.4760 10.3506 10.3506 10.8643 10.8643 k = 0.0897 0.1554-0.0000 ( 2189 PWs) bands (ev): -27.8482 -27.8482 -10.6647 -10.6647 -9.5797 -9.5797 -9.4543 -9.4543 -3.4974 -3.4974 2.7231 2.7231 5.4874 5.4874 6.1120 6.1120 6.3227 6.3227 9.3304 9.3304 9.4066 9.4066 10.3625 10.3625 10.9548 10.9548 k = 0.0833 0.1443-0.0000 ( 2185 PWs) bands (ev): -27.8487 -27.8487 -10.6628 -10.6628 -9.5781 -9.5781 -9.4495 -9.4495 -3.5353 -3.5353 2.7920 2.7920 5.5609 5.5609 6.1691 6.1691 6.2886 6.2886 9.2615 9.2615 9.4304 9.4304 10.3723 10.3723 11.0438 11.0438 k = 0.0769 0.1332-0.0000 ( 2185 PWs) bands (ev): -27.8492 -27.8492 -10.6609 -10.6609 -9.5766 -9.5766 -9.4449 -9.4449 -3.5705 -3.5705 2.8557 2.8557 5.6397 5.6397 6.1956 6.1956 6.2819 6.2819 9.1632 9.1632 9.4877 9.4877 10.3800 10.3800 11.1297 11.1297 k = 0.0705 0.1221-0.0000 ( 2181 PWs) bands (ev): -27.8496 -27.8496 -10.6592 -10.6592 -9.5753 -9.5753 -9.4404 -9.4404 -3.6030 -3.6030 2.9138 2.9138 5.7231 5.7231 6.1781 6.1781 6.3163 6.3163 9.0589 9.0589 9.5549 9.5549 10.3858 10.3858 11.2105 11.2105 k = 0.0641 0.1110-0.0000 ( 2181 PWs) bands (ev): -27.8500 -27.8500 -10.6576 -10.6576 -9.5741 -9.5741 -9.4362 -9.4362 -3.6328 -3.6328 2.9665 2.9665 5.8103 5.8103 6.1491 6.1491 6.3599 6.3599 8.9513 8.9513 9.6294 9.6294 10.3899 10.3899 11.2842 11.2842 k = 0.0577 0.0999-0.0000 ( 2177 PWs) bands (ev): -27.8504 -27.8504 -10.6561 -10.6561 -9.5731 -9.5731 -9.4323 -9.4323 -3.6599 -3.6599 3.0136 3.0136 5.8994 5.8994 6.1210 6.1210 6.4015 6.4015 8.8417 8.8417 9.7102 9.7102 10.3926 10.3926 11.3487 11.3487 k = 0.0513 0.0888-0.0000 ( 2189 PWs) bands (ev): -27.8508 -27.8508 -10.6548 -10.6548 -9.5721 -9.5721 -9.4287 -9.4287 -3.6841 -3.6841 3.0552 3.0552 5.9850 5.9850 6.1003 6.1003 6.4391 6.4391 8.7311 8.7311 9.7960 9.7960 10.3943 10.3943 11.4011 11.4011 k = 0.0449 0.0777-0.0000 ( 2185 PWs) bands (ev): -27.8511 -27.8511 -10.6537 -10.6537 -9.5713 -9.5713 -9.4255 -9.4255 -3.7056 -3.7056 3.0915 3.0915 6.0339 6.0339 6.1194 6.1194 6.4727 6.4727 8.6212 8.6212 9.8854 9.8854 10.3953 10.3953 11.4383 11.4383 k = 0.0385 0.0666-0.0000 ( 2189 PWs) bands (ev): -27.8514 -27.8514 -10.6527 -10.6527 -9.5706 -9.5706 -9.4226 -9.4226 -3.7242 -3.7242 3.1226 3.1226 6.0265 6.0265 6.1958 6.1958 6.5026 6.5026 8.5138 8.5138 9.9764 9.9764 10.3964 10.3964 11.4569 11.4569 k = 0.0321 0.0555-0.0000 ( 2197 PWs) bands (ev): -27.8516 -27.8516 -10.6518 -10.6518 -9.5700 -9.5700 -9.4201 -9.4201 -3.7400 -3.7400 3.1486 3.1486 6.0105 6.0105 6.2789 6.2789 6.5296 6.5296 8.4116 8.4116 10.0659 10.0659 10.3984 10.3984 11.4551 11.4551 k = 0.0256 0.0444-0.0000 ( 2197 PWs) bands (ev): -27.8518 -27.8518 -10.6511 -10.6511 -9.5696 -9.5696 -9.4180 -9.4180 -3.7530 -3.7530 3.1696 3.1696 5.9957 5.9957 6.3546 6.3546 6.5553 6.5553 8.3177 8.3177 10.1496 10.1496 10.4029 10.4029 11.4347 11.4347 k = 0.0192 0.0333-0.0000 ( 2197 PWs) bands (ev): -27.8520 -27.8520 -10.6505 -10.6505 -9.5692 -9.5692 -9.4164 -9.4164 -3.7630 -3.7630 3.1858 3.1858 5.9837 5.9837 6.4160 6.4160 6.5810 6.5810 8.2365 8.2365 10.2206 10.2206 10.4123 10.4123 11.4015 11.4015 k = 0.0128 0.0222-0.0000 ( 2197 PWs) bands (ev): -27.8521 -27.8521 -10.6501 -10.6501 -9.5689 -9.5689 -9.4152 -9.4152 -3.7702 -3.7702 3.1973 3.1973 5.9750 5.9750 6.4583 6.4583 6.6065 6.6065 8.1729 8.1729 10.2709 10.2709 10.4287 10.4287 11.3650 11.3650 k = 0.0064 0.0111-0.0000 ( 2197 PWs) bands (ev): -27.8521 -27.8521 -10.6499 -10.6499 -9.5688 -9.5688 -9.4145 -9.4145 -3.7746 -3.7746 3.2042 3.2042 5.9696 5.9696 6.4815 6.4815 6.6268 6.6268 8.1319 8.1319 10.2974 10.2974 10.4473 10.4473 11.3363 11.3363 k = 0.0000 0.0000 0.0000 ( 2197 PWs) bands (ev): -27.8522 -27.8522 -10.6498 -10.6498 -9.5687 -9.5687 -9.4142 -9.4142 -3.7760 -3.7760 3.2065 3.2065 5.9679 5.9679 6.4887 6.4887 6.6346 6.6346 8.1177 8.1177 10.3051 10.3051 10.4557 10.4557 11.3254 11.3254 k = 0.0000 0.0000 0.0000 ( 2197 PWs) bands (ev): -27.8522 -27.8522 -10.6498 -10.6498 -9.5687 -9.5687 -9.4142 -9.4142 -3.7760 -3.7760 3.2065 3.2065 5.9679 5.9679 6.4887 6.4887 6.6346 6.6346 8.1177 8.1177 10.3051 10.3051 10.4557 10.4557 11.3254 11.3254 k = 0.0000 0.0000 0.0128 ( 2197 PWs) bands (ev): -27.8522 -27.8522 -10.6499 -10.6499 -9.5688 -9.5688 -9.4142 -9.4142 -3.7751 -3.7751 3.2009 3.2009 5.9738 5.9738 6.4895 6.4895 6.6354 6.6354 8.1189 8.1189 10.2977 10.2977 10.4475 10.4475 11.3264 11.3264 k = 0.0000 0.0000 0.0256 ( 2197 PWs) bands (ev): -27.8522 -27.8522 -10.6501 -10.6501 -9.5692 -9.5692 -9.4142 -9.4142 -3.7722 -3.7722 3.1845 3.1845 5.9916 5.9916 6.4921 6.4921 6.6380 6.6380 8.1227 8.1227 10.2762 10.2762 10.4236 10.4236 11.3296 11.3296 k = 0.0000 0.0000 0.0384 ( 2185 PWs) bands (ev): -27.8521 -27.8521 -10.6503 -10.6503 -9.5697 -9.5697 -9.4142 -9.4142 -3.7674 -3.7674 3.1578 3.1578 6.0205 6.0205 6.4965 6.4965 6.6421 6.6421 8.1290 8.1290 10.2420 10.2420 10.3859 10.3859 11.3345 11.3345 k = 0.0000 0.0000 0.0513 ( 2185 PWs) bands (ev): -27.8521 -27.8521 -10.6507 -10.6507 -9.5705 -9.5705 -9.4141 -9.4141 -3.7608 -3.7608 3.1215 3.1215 6.0597 6.0597 6.5026 6.5026 6.6480 6.6480 8.1378 8.1378 10.1972 10.1972 10.3368 10.3368 11.3408 11.3408 k = 0.0000 0.0000 0.0641 ( 2191 PWs) bands (ev): -27.8521 -27.8521 -10.6512 -10.6512 -9.5715 -9.5715 -9.4141 -9.4141 -3.7524 -3.7524 3.0767 3.0767 6.1080 6.1080 6.5105 6.5105 6.6555 6.6555 8.1493 8.1493 10.1439 10.1439 10.2790 10.2790 11.3477 11.3477 k = 0.0000 0.0000 0.0769 ( 2191 PWs) bands (ev): -27.8521 -27.8521 -10.6518 -10.6518 -9.5727 -9.5727 -9.4140 -9.4140 -3.7422 -3.7422 3.0245 3.0245 6.1641 6.1641 6.5203 6.5203 6.6645 6.6645 8.1635 8.1635 10.0841 10.0841 10.2147 10.2147 11.3544 11.3544 k = 0.0000 0.0000 0.0897 ( 2191 PWs) bands (ev): -27.8521 -27.8521 -10.6524 -10.6524 -9.5740 -9.5740 -9.4140 -9.4140 -3.7304 -3.7304 2.9662 2.9662 6.2265 6.2265 6.5321 6.5321 6.6751 6.6751 8.1805 8.1805 10.0198 10.0198 10.1461 10.1461 11.3596 11.3596 k = 0.0000 0.0000 0.1025 ( 2179 PWs) bands (ev): -27.8521 -27.8521 -10.6532 -10.6532 -9.5756 -9.5756 -9.4139 -9.4139 -3.7170 -3.7170 2.9028 2.9028 6.2936 6.2936 6.5462 6.5462 6.6873 6.6873 8.2005 8.2005 9.9523 9.9523 10.0745 10.0745 11.3619 11.3619 k = 0.0000 0.0000 0.1153 ( 2179 PWs) bands (ev): -27.8521 -27.8521 -10.6540 -10.6540 -9.5772 -9.5772 -9.4138 -9.4138 -3.7022 -3.7022 2.8354 2.8354 6.3632 6.3632 6.5635 6.5635 6.7008 6.7008 8.2236 8.2236 9.8829 9.8829 10.0013 10.0013 11.3595 11.3595 k = 0.0000 0.0000 0.1282 ( 2179 PWs) bands (ev): -27.8520 -27.8520 -10.6549 -10.6549 -9.5790 -9.5790 -9.4137 -9.4137 -3.6861 -3.6861 2.7652 2.7652 6.4323 6.4323 6.5855 6.5855 6.7157 6.7157 8.2499 8.2499 9.8124 9.8124 9.9274 9.9274 11.3498 11.3498 k = 0.0000 0.0000 0.1410 ( 2180 PWs) bands (ev): -27.8520 -27.8520 -10.6559 -10.6559 -9.5810 -9.5810 -9.4136 -9.4136 -3.6688 -3.6688 2.6930 2.6930 6.4955 6.4955 6.6167 6.6167 6.7319 6.7319 8.2797 8.2797 9.7418 9.7418 9.8534 9.8534 11.3292 11.3292 k = 0.0000 0.0000 0.1538 ( 2180 PWs) bands (ev): -27.8520 -27.8520 -10.6569 -10.6569 -9.5830 -9.5830 -9.4135 -9.4135 -3.6504 -3.6504 2.6196 2.6196 6.5452 6.5452 6.6634 6.6634 6.7494 6.7494 8.3131 8.3131 9.6716 9.6716 9.7801 9.7801 11.2940 11.2940 k = 0.0000 0.0000 0.1666 ( 2186 PWs) bands (ev): -27.8520 -27.8520 -10.6580 -10.6580 -9.5850 -9.5850 -9.4134 -9.4134 -3.6312 -3.6312 2.5459 2.5459 6.5803 6.5803 6.7256 6.7256 6.7679 6.7679 8.3504 8.3504 9.6022 9.6022 9.7077 9.7077 11.2469 11.2470 k = 0.0000 0.0000 0.1794 ( 2174 PWs) bands (ev): -27.8519 -27.8519 -10.6590 -10.6590 -9.5871 -9.5871 -9.4133 -9.4133 -3.6112 -3.6112 2.4725 2.4725 6.6074 6.6074 6.7873 6.7873 6.7955 6.7955 8.3918 8.3918 9.5343 9.5343 9.6369 9.6369 11.1941 11.1942 k = 0.0000 0.0000 0.1922 ( 2186 PWs) bands (ev): -27.8519 -27.8519 -10.6601 -10.6601 -9.5893 -9.5893 -9.4132 -9.4132 -3.5908 -3.5908 2.4000 2.4000 6.6313 6.6313 6.8076 6.8076 6.8675 6.8675 8.4374 8.4374 9.4680 9.4680 9.5678 9.5678 11.1394 11.1397 k = 0.0000 0.0000 0.2051 ( 2186 PWs) bands (ev): -27.8519 -27.8519 -10.6613 -10.6613 -9.5914 -9.5914 -9.4131 -9.4131 -3.5700 -3.5700 2.3291 2.3291 6.6539 6.6539 6.8286 6.8286 6.9386 6.9386 8.4875 8.4875 9.4037 9.4037 9.5008 9.5008 11.0810 11.0851 k = 0.0000 0.0000 0.2179 ( 2186 PWs) bands (ev): -27.8518 -27.8518 -10.6624 -10.6624 -9.5935 -9.5935 -9.4130 -9.4130 -3.5492 -3.5492 2.2603 2.2603 6.6759 6.6759 6.8501 6.8501 7.0074 7.0074 8.5421 8.5421 9.3419 9.3419 9.4361 9.4361 11.0308 11.0310 k = 0.0000 0.0000 0.2307 ( 2174 PWs) bands (ev): -27.8518 -27.8518 -10.6635 -10.6635 -9.5956 -9.5956 -9.4129 -9.4129 -3.5284 -3.5284 2.1940 2.1940 6.6976 6.6976 6.8719 6.8719 7.0727 7.0727 8.6011 8.6011 9.2827 9.2827 9.3740 9.3740 10.9770 10.9771 k = 0.0000 0.0000 0.2435 ( 2174 PWs) bands (ev): -27.8518 -27.8518 -10.6645 -10.6645 -9.5976 -9.5976 -9.4128 -9.4128 -3.5080 -3.5080 2.1306 2.1306 6.7190 6.7190 6.8938 6.8938 7.1339 7.1339 8.6645 8.6645 9.2267 9.2267 9.3148 9.3148 10.9206 10.9208 k = 0.0000 0.0000 0.2563 ( 2162 PWs) bands (ev): -27.8518 -27.8518 -10.6656 -10.6656 -9.5995 -9.5995 -9.4127 -9.4127 -3.4881 -3.4881 2.0707 2.0707 6.7400 6.7400 6.9156 6.9156 7.1905 7.1905 8.7319 8.7319 9.1742 9.1742 9.2588 9.2588 10.8546 10.8546 k = 0.0000 0.0000 0.2691 ( 2162 PWs) bands (ev): -27.8517 -27.8517 -10.6666 -10.6666 -9.6013 -9.6013 -9.4126 -9.4126 -3.4690 -3.4690 2.0147 2.0147 6.7604 6.7604 6.9369 6.9369 7.2423 7.2423 8.8024 8.8024 9.1261 9.1261 9.2061 9.2061 10.7770 10.7770 k = 0.0000 0.0000 0.2819 ( 2162 PWs) bands (ev): -27.8517 -27.8517 -10.6675 -10.6675 -9.6030 -9.6030 -9.4125 -9.4125 -3.4509 -3.4509 1.9627 1.9627 6.7800 6.7800 6.9576 6.9576 7.2889 7.2889 8.8739 8.8739 9.0844 9.0844 9.1571 9.1571 10.6924 10.6924 k = 0.0000 0.0000 0.2948 ( 2162 PWs) bands (ev): -27.8517 -27.8517 -10.6683 -10.6683 -9.6046 -9.6046 -9.4124 -9.4124 -3.4340 -3.4340 1.9153 1.9153 6.7986 6.7986 6.9773 6.9773 7.3304 7.3304 8.9374 8.9374 9.0579 9.0579 9.1121 9.1121 10.6042 10.6042 k = 0.0000 0.0000 0.3076 ( 2156 PWs) bands (ev): -27.8517 -27.8517 -10.6691 -10.6691 -9.6060 -9.6060 -9.4124 -9.4124 -3.4185 -3.4185 1.8727 1.8727 6.8159 6.8159 6.9958 6.9958 7.3667 7.3667 8.9586 8.9586 9.0713 9.0713 9.0805 9.0805 10.5141 10.5141 k = 0.0000 0.0000 0.3204 ( 2150 PWs) bands (ev): -27.8517 -27.8517 -10.6698 -10.6698 -9.6073 -9.6073 -9.4123 -9.4123 -3.4046 -3.4046 1.8352 1.8352 6.8315 6.8315 7.0126 7.0126 7.3979 7.3979 8.9400 8.9400 9.0352 9.0352 9.1490 9.1490 10.4234 10.4234 k = 0.0000 0.0000 0.3332 ( 2150 PWs) bands (ev): -27.8516 -27.8516 -10.6704 -10.6704 -9.6084 -9.6084 -9.4122 -9.4122 -3.3925 -3.3925 1.8030 1.8030 6.8454 6.8454 7.0275 7.0275 7.4240 7.4240 8.9154 8.9154 9.0040 9.0040 9.2288 9.2288 10.3332 10.3332 k = 0.0000 0.0000 0.3460 ( 2162 PWs) bands (ev): -27.8516 -27.8516 -10.6709 -10.6709 -9.6093 -9.6093 -9.4122 -9.4122 -3.3824 -3.3824 1.7763 1.7763 6.8571 6.8571 7.0402 7.0402 7.4453 7.4453 8.8930 8.8930 8.9779 8.9779 9.3101 9.3101 10.2454 10.2454 k = 0.0000 0.0000 0.3588 ( 2156 PWs) bands (ev): -27.8516 -27.8516 -10.6713 -10.6713 -9.6100 -9.6100 -9.4121 -9.4121 -3.3744 -3.3744 1.7554 1.7554 6.8665 6.8665 7.0504 7.0504 7.4617 7.4617 8.8748 8.8748 8.9574 8.9574 9.3885 9.3885 10.1627 10.1627 k = 0.0000 0.0000 0.3717 ( 2156 PWs) bands (ev): -27.8516 -27.8516 -10.6716 -10.6716 -9.6105 -9.6105 -9.4121 -9.4121 -3.3686 -3.3686 1.7404 1.7404 6.8734 6.8734 7.0579 7.0579 7.4733 7.4733 8.8614 8.8614 8.9425 8.9425 9.4581 9.4581 10.0902 10.0902 k = 0.0000 0.0000 0.3845 ( 2162 PWs) bands (ev): -27.8516 -27.8516 -10.6718 -10.6718 -9.6108 -9.6108 -9.4121 -9.4121 -3.3651 -3.3651 1.7313 1.7313 6.8776 6.8776 7.0624 7.0624 7.4803 7.4803 8.8533 8.8533 8.9335 8.9335 9.5095 9.5095 10.0372 10.0372 k = 0.0000 0.0000 0.3973 ( 2168 PWs) bands (ev): -27.8516 -27.8516 -10.6718 -10.6718 -9.6109 -9.6109 -9.4121 -9.4121 -3.3639 -3.3639 1.7283 1.7283 6.8790 6.8790 7.0640 7.0640 7.4826 7.4826 8.8506 8.8506 8.9305 8.9305 9.5292 9.5292 10.0169 10.0169 k = 0.0000 0.0000 0.3973 ( 2168 PWs) bands (ev): -27.8516 -27.8516 -10.6718 -10.6718 -9.6109 -9.6109 -9.4121 -9.4121 -3.3639 -3.3639 1.7283 1.7283 6.8790 6.8790 7.0640 7.0640 7.4826 7.4826 8.8506 8.8506 8.9305 8.9305 9.5292 9.5292 10.0169 10.0169 k = 0.0111 0.0064 0.3973 ( 2162 PWs) bands (ev): -27.8516 -27.8516 -10.6719 -10.6719 -9.6109 -9.6109 -9.4123 -9.4123 -3.3629 -3.3629 1.7293 1.7293 6.8495 6.8495 7.0317 7.0317 7.5347 7.5347 8.8480 8.8480 8.9277 8.9277 9.5419 9.5419 10.0192 10.0192 k = 0.0222 0.0128 0.3973 ( 2162 PWs) bands (ev): -27.8515 -27.8515 -10.6720 -10.6720 -9.6110 -9.6110 -9.4130 -9.4130 -3.3598 -3.3598 1.7323 1.7323 6.7560 6.7560 6.9815 6.9815 7.6490 7.6490 8.8318 8.8318 8.9305 8.9305 9.5771 9.5771 10.0262 10.0262 k = 0.0333 0.0192 0.3973 ( 2166 PWs) bands (ev): -27.8514 -27.8514 -10.6723 -10.6723 -9.6111 -9.6111 -9.4141 -9.4141 -3.3545 -3.3545 1.7372 1.7372 6.6169 6.6169 6.9398 6.9398 7.7795 7.7795 8.7962 8.7962 8.9515 8.9515 9.6291 9.6291 10.0379 10.0379 k = 0.0444 0.0257 0.3973 ( 2162 PWs) bands (ev): -27.8513 -27.8513 -10.6726 -10.6726 -9.6113 -9.6113 -9.4157 -9.4157 -3.3472 -3.3472 1.7440 1.7440 6.4580 6.4580 6.8982 6.8982 7.9061 7.9061 8.7512 8.7512 8.9880 8.9880 9.6921 9.6921 10.0548 10.0548 k = 0.0556 0.0321 0.3973 ( 2162 PWs) bands (ev): -27.8511 -27.8511 -10.6731 -10.6731 -9.6115 -9.6115 -9.4176 -9.4176 -3.3378 -3.3378 1.7525 1.7525 6.2912 6.2912 6.8522 6.8522 8.0159 8.0159 8.7095 8.7095 9.0358 9.0358 9.7610 9.7610 10.0786 10.0786 k = 0.0667 0.0385 0.3973 ( 2158 PWs) bands (ev): -27.8508 -27.8508 -10.6737 -10.6737 -9.6118 -9.6118 -9.4200 -9.4200 -3.3263 -3.3263 1.7625 1.7625 6.1213 6.1213 6.8013 6.8013 8.0954 8.0954 8.6842 8.6842 9.0923 9.0923 9.8308 9.8308 10.1126 10.1126 k = 0.0778 0.0449 0.3973 ( 2152 PWs) bands (ev): -27.8506 -27.8506 -10.6744 -10.6744 -9.6122 -9.6122 -9.4227 -9.4227 -3.3127 -3.3127 1.7739 1.7739 5.9509 5.9509 6.7458 6.7458 8.1317 8.1317 8.6873 8.6873 9.1559 9.1559 9.8948 9.8948 10.1631 10.1631 k = 0.0889 0.0513 0.3973 ( 2160 PWs) bands (ev): -27.8502 -27.8502 -10.6751 -10.6751 -9.6126 -9.6126 -9.4258 -9.4258 -3.2971 -3.2971 1.7864 1.7864 5.7815 5.7815 6.6866 6.6866 8.1230 8.1230 8.7197 8.7197 9.2249 9.2249 9.9466 9.9466 10.2371 10.2371 k = 0.1000 0.0577 0.3973 ( 2156 PWs) bands (ev): -27.8499 -27.8499 -10.6760 -10.6760 -9.6130 -9.6130 -9.4293 -9.4293 -3.2793 -3.2793 1.7997 1.7997 5.6141 5.6141 6.6244 6.6244 8.0807 8.0807 8.7693 8.7693 9.2982 9.2982 9.9852 9.9852 10.3364 10.3364 k = 0.1111 0.0642 0.3973 ( 2156 PWs) bands (ev): -27.8495 -27.8495 -10.6770 -10.6770 -9.6135 -9.6135 -9.4330 -9.4330 -3.2595 -3.2595 1.8133 1.8133 5.4498 5.4498 6.5601 6.5601 8.0186 8.0186 8.8225 8.8225 9.3747 9.3747 10.0145 10.0145 10.4574 10.4574 k = 0.1222 0.0706 0.3973 ( 2156 PWs) bands (ev): -27.8491 -27.8491 -10.6781 -10.6781 -9.6141 -9.6141 -9.4370 -9.4370 -3.2376 -3.2376 1.8269 1.8269 5.2894 5.2894 6.4943 6.4943 7.9454 7.9454 8.8710 8.8710 9.4535 9.4535 10.0391 10.0391 10.5955 10.5955 k = 0.1333 0.0770 0.3973 ( 2152 PWs) bands (ev): -27.8486 -27.8486 -10.6793 -10.6793 -9.6148 -9.6148 -9.4413 -9.4413 -3.2136 -3.2136 1.8398 1.8398 5.1336 5.1336 6.4276 6.4276 7.8658 7.8658 8.9111 8.9111 9.5339 9.5339 10.0621 10.0621 10.7469 10.7469 k = 0.1444 0.0834 0.3973 ( 2148 PWs) bands (ev): -27.8482 -27.8482 -10.6806 -10.6806 -9.6155 -9.6155 -9.4457 -9.4457 -3.1876 -3.1876 1.8515 1.8515 4.9833 4.9833 6.3606 6.3606 7.7827 7.7827 8.9417 8.9417 9.6155 9.6155 10.0856 10.0856 10.9072 10.9072 k = 0.1556 0.0898 0.3973 ( 2152 PWs) bands (ev): -27.8476 -27.8476 -10.6820 -10.6820 -9.6163 -9.6163 -9.4503 -9.4503 -3.1595 -3.1595 1.8611 1.8611 4.8394 4.8394 6.2936 6.2936 7.6975 7.6975 8.9630 8.9630 9.6979 9.6979 10.1105 10.1105 11.0575 11.0575 k = 0.1667 0.0962 0.3973 ( 2152 PWs) bands (ev): -27.8471 -27.8471 -10.6835 -10.6835 -9.6172 -9.6172 -9.4551 -9.4551 -3.1294 -3.1294 1.8678 1.8678 4.7030 4.7030 6.2270 6.2270 7.6112 7.6112 8.9757 8.9757 9.7807 9.7807 10.1375 10.1375 11.1271 11.1271 k = 0.1778 0.1026 0.3973 ( 2152 PWs) bands (ev): -27.8466 -27.8466 -10.6850 -10.6850 -9.6182 -9.6182 -9.4599 -9.4599 -3.0973 -3.0973 1.8707 1.8707 4.5751 4.5751 6.1611 6.1611 7.5244 7.5244 8.9809 8.9809 9.8639 9.8639 10.1668 10.1668 11.1673 11.1673 k = 0.1889 0.1091 0.3973 ( 2152 PWs) bands (ev): -27.8460 -27.8460 -10.6867 -10.6867 -9.6193 -9.6193 -9.4648 -9.4648 -3.0631 -3.0631 1.8686 1.8686 4.4567 4.4567 6.0962 6.0962 7.4374 7.4374 8.9798 8.9798 9.9472 9.9472 10.1983 10.1983 11.1977 11.1977 k = 0.2000 0.1155 0.3973 ( 2148 PWs) bands (ev): -27.8454 -27.8454 -10.6885 -10.6885 -9.6205 -9.6205 -9.4696 -9.4696 -3.0270 -3.0270 1.8605 1.8605 4.3492 4.3492 6.0325 6.0325 7.3505 7.3505 8.9735 8.9735 10.0306 10.0306 10.2317 10.2317 11.2192 11.2192 k = 0.2111 0.1219 0.3973 ( 2148 PWs) bands (ev): -27.8448 -27.8448 -10.6903 -10.6903 -9.6218 -9.6218 -9.4744 -9.4744 -2.9889 -2.9889 1.8452 1.8452 4.2536 4.2536 5.9702 5.9702 7.2640 7.2640 8.9631 8.9631 10.1140 10.1140 10.2668 10.2668 11.2318 11.2318 k = 0.2222 0.1283 0.3973 ( 2156 PWs) bands (ev): -27.8442 -27.8442 -10.6922 -10.6922 -9.6232 -9.6232 -9.4792 -9.4792 -2.9489 -2.9489 1.8217 1.8217 4.1709 4.1709 5.9094 5.9094 7.1779 7.1779 8.9494 8.9494 10.1973 10.1973 10.3031 10.3031 11.2355 11.2355 k = 0.2333 0.1347 0.3973 ( 2156 PWs) bands (ev): -27.8436 -27.8436 -10.6942 -10.6942 -9.6248 -9.6248 -9.4838 -9.4838 -2.9070 -2.9070 1.7892 1.7892 4.1021 4.1021 5.8503 5.8503 7.0924 7.0924 8.9332 8.9332 10.2798 10.2798 10.3406 10.3406 11.2306 11.2306 k = 0.2444 0.1411 0.3973 ( 2164 PWs) bands (ev): -27.8429 -27.8429 -10.6962 -10.6962 -9.6265 -9.6265 -9.4883 -9.4883 -2.8632 -2.8632 1.7473 1.7473 4.0476 4.0476 5.7931 5.7931 7.0075 7.0075 8.9153 8.9153 10.3561 10.3561 10.3841 10.3841 11.2178 11.2178 k = 0.2556 0.1475 0.3973 ( 2170 PWs) bands (ev): -27.8423 -27.8423 -10.6983 -10.6983 -9.6283 -9.6283 -9.4925 -9.4925 -2.8177 -2.8177 1.6957 1.6957 4.0074 4.0074 5.7377 5.7377 6.9233 6.9233 8.8961 8.8961 10.4039 10.4039 10.4552 10.4552 11.1978 11.1978 k = 0.2667 0.1540 0.3973 ( 2166 PWs) bands (ev): -27.8417 -27.8417 -10.7004 -10.7004 -9.6302 -9.6302 -9.4966 -9.4966 -2.7704 -2.7704 1.6350 1.6350 3.9814 3.9814 5.6844 5.6844 6.8398 6.8398 8.8762 8.8762 10.4388 10.4388 10.5375 10.5375 11.1718 11.1718 k = 0.2778 0.1604 0.3973 ( 2168 PWs) bands (ev): -27.8410 -27.8410 -10.7026 -10.7026 -9.6322 -9.6322 -9.5005 -9.5005 -2.7215 -2.7215 1.5656 1.5656 3.9688 3.9688 5.6331 5.6331 6.7570 6.7570 8.8560 8.8560 10.4697 10.4697 10.6212 10.6212 11.1410 11.1410 k = 0.2889 0.1668 0.3973 ( 2168 PWs) bands (ev): -27.8404 -27.8404 -10.7047 -10.7047 -9.6344 -9.6344 -9.5041 -9.5041 -2.6710 -2.6710 1.4887 1.4887 3.9685 3.9685 5.5841 5.5841 6.6748 6.6748 8.8358 8.8358 10.4965 10.4965 10.7053 10.7053 11.1066 11.1066 k = 0.3000 0.1732 0.3973 ( 2172 PWs) bands (ev): -27.8398 -27.8398 -10.7069 -10.7069 -9.6366 -9.6366 -9.5074 -9.5074 -2.6190 -2.6190 1.4053 1.4053 3.9796 3.9796 5.5372 5.5372 6.5933 6.5933 8.8159 8.8159 10.5186 10.5186 10.7893 10.7893 11.0702 11.0702 k = 0.3111 0.1796 0.3973 ( 2164 PWs) bands (ev): -27.8392 -27.8392 -10.7090 -10.7090 -9.6390 -9.6390 -9.5104 -9.5104 -2.5657 -2.5657 1.3169 1.3169 4.0006 4.0006 5.4926 5.4926 6.5124 6.5124 8.7965 8.7965 10.5349 10.5349 10.8730 10.8730 11.0336 11.0336 k = 0.3222 0.1860 0.3973 ( 2168 PWs) bands (ev): -27.8387 -27.8387 -10.7111 -10.7111 -9.6414 -9.6414 -9.5132 -9.5132 -2.5112 -2.5112 1.2246 1.2246 4.0305 4.0305 5.4504 5.4504 6.4322 6.4322 8.7777 8.7777 10.5443 10.5443 10.9531 10.9531 11.0014 11.0014 k = 0.3333 0.1925 0.3973 ( 2168 PWs) bands (ev): -27.8381 -27.8381 -10.7132 -10.7132 -9.6438 -9.6438 -9.5158 -9.5158 -2.4557 -2.4557 1.1296 1.1296 4.0680 4.0680 5.4105 5.4105 6.3525 6.3525 8.7597 8.7597 10.5459 10.5459 10.9598 10.9598 11.0450 11.0450 k = 0.3444 0.1989 0.3973 ( 2172 PWs) bands (ev): -27.8376 -27.8376 -10.7153 -10.7153 -9.6462 -9.6462 -9.5180 -9.5180 -2.3995 -2.3995 1.0332 1.0332 4.1121 4.1121 5.3730 5.3730 6.2734 6.2734 8.7427 8.7427 10.5392 10.5392 10.9320 10.9320 11.1265 11.1265 k = 0.3556 0.2053 0.3973 ( 2176 PWs) bands (ev): -27.8371 -27.8371 -10.7172 -10.7172 -9.6486 -9.6486 -9.5201 -9.5201 -2.3427 -2.3427 0.9364 0.9364 4.1617 4.1617 5.3380 5.3380 6.1949 6.1949 8.7267 8.7267 10.5243 10.5243 10.9079 10.9079 11.2083 11.2083 k = 0.3667 0.2117 0.3973 ( 2176 PWs) bands (ev): -27.8366 -27.8366 -10.7191 -10.7191 -9.6510 -9.6510 -9.5219 -9.5219 -2.2857 -2.2857 0.8402 0.8402 4.2161 4.2161 5.3054 5.3054 6.1169 6.1169 8.7118 8.7118 10.5022 10.5022 10.8882 10.8882 11.2891 11.2891 k = 0.3778 0.2181 0.3973 ( 2174 PWs) bands (ev): -27.8361 -27.8361 -10.7209 -10.7209 -9.6533 -9.6533 -9.5234 -9.5234 -2.2290 -2.2290 0.7456 0.7456 4.2743 4.2743 5.2754 5.2754 6.0394 6.0394 8.6980 8.6980 10.4747 10.4747 10.8725 10.8725 11.3685 11.3685 k = 0.3889 0.2245 0.3973 ( 2174 PWs) bands (ev): -27.8357 -27.8357 -10.7226 -10.7226 -9.6555 -9.6555 -9.5248 -9.5248 -2.1728 -2.1728 0.6536 0.6536 4.3357 4.3357 5.2478 5.2478 5.9626 5.9626 8.6853 8.6853 10.4436 10.4436 10.8598 10.8598 11.4458 11.4458 k = 0.4000 0.2309 0.3973 ( 2170 PWs) bands (ev): -27.8353 -27.8353 -10.7242 -10.7242 -9.6576 -9.6576 -9.5260 -9.5260 -2.1178 -2.1178 0.5652 0.5652 4.3996 4.3996 5.2228 5.2228 5.8865 5.8865 8.6739 8.6739 10.4108 10.4108 10.8494 10.8494 11.5205 11.5205 k = 0.4111 0.2374 0.3973 ( 2170 PWs) bands (ev): -27.8350 -27.8350 -10.7256 -10.7256 -9.6595 -9.6595 -9.5270 -9.5270 -2.0647 -2.0647 0.4814 0.4814 4.4653 4.4653 5.2002 5.2002 5.8112 5.8112 8.6637 8.6637 10.3782 10.3782 10.8406 10.8406 11.5919 11.5919 k = 0.4222 0.2438 0.3973 ( 2174 PWs) bands (ev): -27.8346 -27.8346 -10.7269 -10.7269 -9.6612 -9.6612 -9.5279 -9.5279 -2.0142 -2.0142 0.4031 0.4031 4.5320 4.5320 5.1802 5.1802 5.7372 5.7372 8.6546 8.6546 10.3468 10.3468 10.8329 10.8329 11.6592 11.6592 k = 0.4333 0.2502 0.3973 ( 2174 PWs) bands (ev): -27.8344 -27.8344 -10.7280 -10.7280 -9.6628 -9.6628 -9.5286 -9.5286 -1.9671 -1.9671 0.3317 0.3317 4.5989 4.5989 5.1627 5.1627 5.6649 5.6649 8.6468 8.6468 10.3180 10.3180 10.8263 10.8263 11.7215 11.7215 k = 0.4444 0.2566 0.3973 ( 2174 PWs) bands (ev): -27.8341 -27.8341 -10.7290 -10.7290 -9.6641 -9.6641 -9.5292 -9.5292 -1.9246 -1.9246 0.2681 0.2681 4.6650 4.6650 5.1476 5.1476 5.5951 5.5951 8.6403 8.6403 10.2923 10.2923 10.8205 10.8205 11.7776 11.7776 k = 0.4556 0.2630 0.3973 ( 2170 PWs) bands (ev): -27.8339 -27.8339 -10.7298 -10.7298 -9.6652 -9.6652 -9.5297 -9.5297 -1.8876 -1.8876 0.2138 0.2138 4.7286 4.7286 5.1349 5.1349 5.5290 5.5290 8.6349 8.6349 10.2705 10.2705 10.8157 10.8157 11.8262 11.8262 k = 0.4667 0.2694 0.3973 ( 2168 PWs) bands (ev): -27.8338 -27.8338 -10.7305 -10.7305 -9.6661 -9.6661 -9.5300 -9.5300 -1.8573 -1.8573 0.1699 0.1699 4.7876 4.7876 5.1244 5.1244 5.4691 5.4691 8.6307 8.6307 10.2532 10.2532 10.8119 10.8119 11.8660 11.8660 k = 0.4778 0.2758 0.3973 ( 2168 PWs) bands (ev): -27.8337 -27.8337 -10.7309 -10.7309 -9.6668 -9.6668 -9.5303 -9.5303 -1.8348 -1.8348 0.1375 0.1375 4.8378 4.8378 5.1161 5.1161 5.4191 5.4191 8.6277 8.6277 10.2405 10.2405 10.8091 10.8091 11.8957 11.8957 k = 0.4889 0.2823 0.3973 ( 2168 PWs) bands (ev): -27.8336 -27.8336 -10.7312 -10.7312 -9.6672 -9.6672 -9.5304 -9.5304 -1.8208 -1.8208 0.1177 0.1177 4.8733 4.8733 5.1103 5.1103 5.3846 5.3846 8.6260 8.6260 10.2328 10.2328 10.8074 10.8074 11.9141 11.9141 k = 0.5000 0.2887 0.3973 ( 2160 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6673 -9.6673 -9.5304 -9.5304 -1.8161 -1.8161 0.1110 0.1110 4.8864 4.8864 5.1081 5.1081 5.3721 5.3721 8.6254 8.6254 10.2302 10.2302 10.8068 10.8068 11.9203 11.9203 k = 0.5000 0.2887 0.3973 ( 2160 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6673 -9.6673 -9.5304 -9.5304 -1.8161 -1.8161 0.1110 0.1110 4.8864 4.8864 5.1081 5.1081 5.3721 5.3721 8.6254 8.6254 10.2302 10.2302 10.8068 10.8068 11.9203 11.9203 k = 0.4936 0.2998 0.3973 ( 2164 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6672 -9.6672 -9.5306 -9.5306 -1.8147 -1.8147 0.1097 0.1097 4.8792 4.8792 5.1106 5.1106 5.3732 5.3732 8.6347 8.6347 10.2274 10.2274 10.8075 10.8075 11.9154 11.9154 k = 0.4872 0.3109 0.3973 ( 2168 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6669 -9.6669 -9.5312 -9.5312 -1.8104 -1.8104 0.1056 0.1056 4.8585 4.8585 5.1173 5.1173 5.3767 5.3767 8.6624 8.6624 10.2189 10.2189 10.8098 10.8098 11.9015 11.9015 k = 0.4808 0.3220 0.3973 ( 2172 PWs) bands (ev): -27.8335 -27.8335 -10.7314 -10.7314 -9.6664 -9.6664 -9.5322 -9.5322 -1.8033 -1.8033 0.0989 0.0989 4.8264 4.8264 5.1268 5.1268 5.3825 5.3825 8.7078 8.7078 10.2046 10.2046 10.8134 10.8134 11.8798 11.8798 k = 0.4744 0.3331 0.3973 ( 2170 PWs) bands (ev): -27.8335 -27.8335 -10.7314 -10.7314 -9.6658 -9.6658 -9.5336 -9.5336 -1.7934 -1.7934 0.0894 0.0894 4.7850 4.7850 5.1377 5.1377 5.3907 5.3907 8.7698 8.7698 10.1842 10.1842 10.8184 10.8184 11.8526 11.8526 k = 0.4679 0.3442 0.3973 ( 2172 PWs) bands (ev): -27.8334 -27.8334 -10.7315 -10.7315 -9.6649 -9.6649 -9.5353 -9.5353 -1.7806 -1.7806 0.0771 0.0771 4.7364 4.7364 5.1492 5.1492 5.4014 5.4014 8.8469 8.8469 10.1573 10.1573 10.8246 10.8246 11.8224 11.8224 k = 0.4615 0.3553 0.3973 ( 2168 PWs) bands (ev): -27.8333 -27.8333 -10.7316 -10.7316 -9.6639 -9.6639 -9.5374 -9.5374 -1.7650 -1.7650 0.0620 0.0620 4.6819 4.6819 5.1611 5.1611 5.4143 5.4143 8.9377 8.9377 10.1236 10.1236 10.8317 10.8317 11.7921 11.7921 k = 0.4551 0.3664 0.3973 ( 2172 PWs) bands (ev): -27.8332 -27.8332 -10.7317 -10.7317 -9.6626 -9.6626 -9.5398 -9.5398 -1.7466 -1.7466 0.0439 0.0439 4.6232 4.6232 5.1733 5.1733 5.4294 5.4294 9.0402 9.0402 10.0829 10.0829 10.8397 10.8397 11.7640 11.7640 k = 0.4487 0.3775 0.3973 ( 2180 PWs) bands (ev): -27.8331 -27.8331 -10.7318 -10.7318 -9.6612 -9.6612 -9.5425 -9.5425 -1.7253 -1.7253 0.0230 0.0230 4.5615 4.5615 5.1858 5.1858 5.4466 5.4466 9.1527 9.1527 10.0353 10.0353 10.8482 10.8482 11.7405 11.7405 k = 0.4423 0.3886 0.3973 ( 2180 PWs) bands (ev): -27.8330 -27.8330 -10.7319 -10.7319 -9.6597 -9.6597 -9.5455 -9.5455 -1.7012 -1.7012 -0.0010 -0.0010 4.4980 4.4980 5.1988 5.1988 5.4654 5.4654 9.2734 9.2734 9.9810 9.9810 10.8570 10.8570 11.7232 11.7232 k = 0.4359 0.3997 0.3973 ( 2180 PWs) bands (ev): -27.8329 -27.8329 -10.7321 -10.7321 -9.6579 -9.6579 -9.5488 -9.5488 -1.6743 -1.6743 -0.0281 -0.0281 4.4339 4.4339 5.2124 5.2124 5.4857 5.4857 9.4003 9.4003 9.9207 9.9207 10.8660 10.8660 11.7133 11.7133 k = 0.4295 0.4108 0.3973 ( 2180 PWs) bands (ev): -27.8328 -27.8328 -10.7322 -10.7322 -9.6561 -9.6561 -9.5524 -9.5524 -1.6446 -1.6446 -0.0584 -0.0584 4.3702 4.3702 5.2266 5.2266 5.5070 5.5070 9.5313 9.5313 9.8554 9.8554 10.8750 10.8750 11.7117 11.7117 k = 0.4231 0.4219 0.3973 ( 2184 PWs) bands (ev): -27.8327 -27.8327 -10.7324 -10.7324 -9.6540 -9.6540 -9.5561 -9.5561 -1.6120 -1.6120 -0.0918 -0.0918 4.3078 4.3078 5.2418 5.2418 5.5290 5.5290 9.6627 9.6627 9.7878 9.7878 10.8838 10.8838 11.7186 11.7186 k = 0.4167 0.4330 0.3973 ( 2184 PWs) bands (ev): -27.8325 -27.8325 -10.7326 -10.7326 -9.6518 -9.6518 -9.5600 -9.5600 -1.5767 -1.5767 -0.1284 -0.1284 4.2474 4.2474 5.2578 5.2578 5.5511 5.5511 9.7047 9.7047 9.8072 9.8072 10.8922 10.8922 11.7338 11.7338 k = 0.4103 0.4441 0.3973 ( 2184 PWs) bands (ev): -27.8324 -27.8324 -10.7328 -10.7328 -9.6495 -9.6495 -9.5641 -9.5641 -1.5386 -1.5386 -0.1682 -0.1682 4.1897 4.1897 5.2748 5.2748 5.5729 5.5729 9.6333 9.6333 9.9366 9.9366 10.9002 10.9002 11.7572 11.7572 k = 0.4038 0.4552 0.3973 ( 2184 PWs) bands (ev): -27.8323 -27.8323 -10.7330 -10.7330 -9.6470 -9.6470 -9.5682 -9.5682 -1.4978 -1.4978 -0.2112 -0.2112 4.1354 4.1354 5.2928 5.2928 5.5937 5.5937 9.5586 9.5586 10.0656 10.0656 10.9075 10.9075 11.7883 11.7883 k = 0.3974 0.4663 0.3973 ( 2180 PWs) bands (ev): -27.8321 -27.8321 -10.7332 -10.7332 -9.6444 -9.6444 -9.5725 -9.5725 -1.4541 -1.4541 -0.2574 -0.2574 4.0848 4.0848 5.3120 5.3120 5.6129 5.6129 9.4846 9.4846 10.1893 10.1893 10.9140 10.9140 11.8265 11.8265 k = 0.3910 0.4774 0.3973 ( 2188 PWs) bands (ev): -27.8320 -27.8320 -10.7334 -10.7334 -9.6417 -9.6417 -9.5768 -9.5768 -1.4078 -1.4078 -0.3067 -0.3067 4.0384 4.0384 5.3323 5.3323 5.6300 5.6300 9.4128 9.4128 10.3055 10.3055 10.9194 10.9194 11.8713 11.8713 k = 0.3846 0.4885 0.3973 ( 2192 PWs) bands (ev): -27.8319 -27.8319 -10.7336 -10.7336 -9.6389 -9.6389 -9.5812 -9.5812 -1.3587 -1.3587 -0.3591 -0.3591 3.9966 3.9966 5.3539 5.3539 5.6441 5.6441 9.3446 9.3446 10.4124 10.4124 10.9235 10.9235 11.9222 11.9222 k = 0.3782 0.4996 0.3973 ( 2180 PWs) bands (ev): -27.8318 -27.8318 -10.7339 -10.7339 -9.6360 -9.6360 -9.5855 -9.5855 -1.3068 -1.3068 -0.4143 -0.4143 3.9594 3.9594 5.3767 5.3767 5.6547 5.6547 9.2813 9.2813 10.5086 10.5086 10.9261 10.9261 11.9784 11.9784 k = 0.3718 0.5107 0.3973 ( 2180 PWs) bands (ev): -27.8317 -27.8317 -10.7341 -10.7341 -9.6330 -9.6330 -9.5898 -9.5898 -1.2523 -1.2523 -0.4724 -0.4724 3.9271 3.9271 5.4007 5.4007 5.6610 5.6610 9.2241 9.2241 10.5930 10.5930 10.9268 10.9268 12.0393 12.0393 k = 0.3654 0.5218 0.3973 ( 2180 PWs) bands (ev): -27.8316 -27.8316 -10.7343 -10.7343 -9.6299 -9.6299 -9.5940 -9.5940 -1.1951 -1.1951 -0.5331 -0.5331 3.8998 3.8998 5.4261 5.4261 5.6624 5.6624 9.1739 9.1739 10.6653 10.6653 10.9252 10.9252 12.1042 12.1042 k = 0.3590 0.5329 0.3973 ( 2184 PWs) bands (ev): -27.8315 -27.8315 -10.7344 -10.7344 -9.6267 -9.6267 -9.5981 -9.5981 -1.1352 -1.1352 -0.5962 -0.5962 3.8776 3.8776 5.4527 5.4527 5.6583 5.6583 9.1318 9.1318 10.7257 10.7257 10.9210 10.9210 12.1718 12.1718 k = 0.3526 0.5440 0.3973 ( 2186 PWs) bands (ev): -27.8314 -27.8314 -10.7346 -10.7346 -9.6235 -9.6235 -9.6022 -9.6022 -1.0727 -1.0727 -0.6616 -0.6616 3.8604 3.8604 5.4807 5.4807 5.6483 5.6483 9.0982 9.0982 10.7751 10.7751 10.9139 10.9139 12.2401 12.2401 k = 0.3462 0.5551 0.3973 ( 2194 PWs) bands (ev): -27.8314 -27.8314 -10.7347 -10.7347 -9.6202 -9.6202 -9.6060 -9.6060 -1.0076 -1.0076 -0.7289 -0.7289 3.8482 3.8482 5.5097 5.5097 5.6323 5.6323 9.0740 9.0740 10.8144 10.8144 10.9033 10.9033 12.3047 12.3047 k = 0.3397 0.5662 0.3973 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6169 -9.6169 -9.6096 -9.6096 -0.9400 -0.9400 -0.7980 -0.7980 3.8409 3.8409 5.5390 5.5390 5.6108 5.6108 9.0594 9.0594 10.8448 10.8448 10.8894 10.8894 12.3541 12.3541 k = 0.3333 0.5774 0.3973 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6144 -9.6144 -9.6122 -9.6122 -0.8766 -0.8766 -0.8619 -0.8619 3.8385 3.8385 5.5588 5.5588 5.5935 5.5935 9.0545 9.0545 10.8630 10.8630 10.8764 10.8764 12.3705 12.3706 k = 0.3333 0.5774 0.3973 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6144 -9.6144 -9.6122 -9.6122 -0.8766 -0.8766 -0.8619 -0.8619 3.8385 3.8385 5.5588 5.5588 5.5935 5.5935 9.0545 9.0545 10.8630 10.8630 10.8764 10.8764 12.3706 12.3706 k = 0.3269 0.5662 0.3973 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6169 -9.6169 -9.6097 -9.6097 -0.9419 -0.9419 -0.7960 -0.7960 3.8409 3.8409 5.5354 5.5354 5.6145 5.6145 9.0593 9.0593 10.8457 10.8457 10.8889 10.8889 12.3606 12.3606 k = 0.3205 0.5551 0.3973 ( 2194 PWs) bands (ev): -27.8314 -27.8314 -10.7347 -10.7347 -9.6199 -9.6199 -9.6063 -9.6063 -1.0151 -1.0151 -0.7209 -0.7209 3.8479 3.8479 5.4942 5.4942 5.6483 5.6483 9.0736 9.0736 10.8186 10.8186 10.9022 10.9022 12.3354 12.3354 k = 0.3141 0.5440 0.3973 ( 2190 PWs) bands (ev): -27.8314 -27.8314 -10.7345 -10.7345 -9.6228 -9.6228 -9.6028 -9.6028 -1.0893 -1.0893 -0.6432 -0.6432 3.8594 3.8594 5.4457 5.4457 5.6851 5.6851 9.0969 9.0969 10.7866 10.7866 10.9125 10.9125 12.2952 12.2952 k = 0.3077 0.5329 0.3973 ( 2178 PWs) bands (ev): -27.8315 -27.8315 -10.7343 -10.7343 -9.6254 -9.6254 -9.5992 -9.5992 -1.1643 -1.1643 -0.5630 -0.5630 3.8752 3.8752 5.3913 5.3913 5.7239 5.7239 9.1287 9.1287 10.7499 10.7499 10.9207 10.9207 12.2446 12.2446 k = 0.3013 0.5218 0.3973 ( 2174 PWs) bands (ev): -27.8316 -27.8316 -10.7339 -10.7339 -9.6278 -9.6278 -9.5957 -9.5957 -1.2398 -1.2398 -0.4805 -0.4805 3.8953 3.8953 5.3318 5.3318 5.7645 5.7645 9.1683 9.1683 10.7089 10.7089 10.9275 10.9275 12.1896 12.1896 k = 0.2949 0.5107 0.3973 ( 2182 PWs) bands (ev): -27.8318 -27.8318 -10.7335 -10.7335 -9.6300 -9.6300 -9.5921 -9.5921 -1.3156 -1.3156 -0.3957 -0.3957 3.9195 3.9195 5.2679 5.2679 5.8069 5.8069 9.2148 9.2148 10.6637 10.6637 10.9336 10.9336 12.1334 12.1334 k = 0.2885 0.4996 0.3973 ( 2186 PWs) bands (ev): -27.8319 -27.8319 -10.7330 -10.7330 -9.6319 -9.6319 -9.5884 -9.5884 -1.3914 -1.3914 -0.3086 -0.3086 3.9477 3.9477 5.2003 5.2003 5.8510 5.8510 9.2673 9.2673 10.6151 10.6151 10.9396 10.9396 12.0773 12.0773 k = 0.2821 0.4885 0.3973 ( 2186 PWs) bands (ev): -27.8321 -27.8321 -10.7324 -10.7324 -9.6336 -9.6336 -9.5848 -9.5848 -1.4672 -1.4672 -0.2195 -0.2195 3.9796 3.9796 5.1297 5.1297 5.8969 5.8969 9.3249 9.3249 10.5636 10.5636 10.9460 10.9460 12.0215 12.0215 k = 0.2756 0.4774 0.3973 ( 2178 PWs) bands (ev): -27.8324 -27.8324 -10.7317 -10.7317 -9.6350 -9.6350 -9.5811 -9.5811 -1.5427 -1.5427 -0.1282 -0.1282 4.0153 4.0153 5.0566 5.0566 5.9446 5.9446 9.3865 9.3865 10.5099 10.5099 10.9530 10.9530 11.9661 11.9661 k = 0.2692 0.4663 0.3973 ( 2178 PWs) bands (ev): -27.8326 -27.8326 -10.7308 -10.7308 -9.6361 -9.6361 -9.5774 -9.5774 -1.6178 -1.6178 -0.0351 -0.0351 4.0545 4.0545 4.9819 4.9819 5.9941 5.9941 9.4505 9.4505 10.4551 10.4551 10.9611 10.9611 11.9110 11.9110 k = 0.2628 0.4552 0.3973 ( 2182 PWs) bands (ev): -27.8329 -27.8329 -10.7299 -10.7299 -9.6370 -9.6370 -9.5737 -9.5737 -1.6923 -1.6923 0.0599 0.0599 4.0971 4.0971 4.9060 4.9060 6.0454 6.0454 9.5155 9.5155 10.4006 10.4006 10.9705 10.9705 11.8563 11.8563 k = 0.2564 0.4441 0.3973 ( 2186 PWs) bands (ev): -27.8332 -27.8332 -10.7288 -10.7288 -9.6377 -9.6377 -9.5699 -9.5699 -1.7660 -1.7660 0.1565 0.1565 4.1431 4.1431 4.8296 4.8296 6.0985 6.0985 9.5793 9.5793 10.3480 10.3480 10.9812 10.9812 11.8017 11.8017 k = 0.2500 0.4330 0.3973 ( 2190 PWs) bands (ev): -27.8336 -27.8336 -10.7276 -10.7276 -9.6382 -9.6382 -9.5661 -9.5661 -1.8389 -1.8389 0.2547 0.2547 4.1922 4.1922 4.7534 4.7534 6.1534 6.1534 9.6387 9.6387 10.3001 10.3001 10.9934 10.9934 11.7475 11.7475 k = 0.2436 0.4219 0.3973 ( 2190 PWs) bands (ev): -27.8340 -27.8340 -10.7264 -10.7264 -9.6384 -9.6384 -9.5623 -9.5623 -1.9109 -1.9109 0.3541 0.3541 4.2444 4.2444 4.6778 4.6778 6.2101 6.2101 9.6892 9.6892 10.2607 10.2607 11.0072 11.0072 11.6935 11.6935 k = 0.2372 0.4108 0.3973 ( 2194 PWs) bands (ev): -27.8344 -27.8344 -10.7250 -10.7250 -9.6384 -9.6384 -9.5584 -9.5584 -1.9817 -1.9817 0.4547 0.4547 4.2995 4.2995 4.6036 4.6036 6.2687 6.2687 9.7250 9.7250 10.2353 10.2353 11.0225 11.0225 11.6400 11.6400 k = 0.2308 0.3997 0.3973 ( 2196 PWs) bands (ev): -27.8348 -27.8348 -10.7235 -10.7235 -9.6382 -9.6382 -9.5545 -9.5545 -2.0514 -2.0514 0.5561 0.5561 4.3570 4.3570 4.5316 4.5316 6.3290 6.3290 9.7398 9.7398 10.2291 10.2291 11.0393 11.0393 11.5871 11.5871 k = 0.2244 0.3886 0.3973 ( 2198 PWs) bands (ev): -27.8353 -27.8353 -10.7219 -10.7219 -9.6379 -9.6379 -9.5506 -9.5506 -2.1197 -2.1197 0.6580 0.6580 4.4130 4.4130 4.4663 4.4663 6.3911 6.3911 9.7315 9.7315 10.2436 10.2436 11.0575 11.0575 11.5350 11.5350 k = 0.2179 0.3775 0.3973 ( 2198 PWs) bands (ev): -27.8358 -27.8358 -10.7202 -10.7202 -9.6373 -9.6373 -9.5465 -9.5465 -2.1867 -2.1867 0.7600 0.7600 4.3885 4.3885 4.4873 4.4873 6.4549 6.4549 9.7035 9.7035 10.2743 10.2743 11.0769 11.0769 11.4840 11.4840 k = 0.2115 0.3664 0.3973 ( 2190 PWs) bands (ev): -27.8363 -27.8363 -10.7184 -10.7184 -9.6367 -9.6367 -9.5424 -9.5424 -2.2523 -2.2523 0.8618 0.8618 4.3267 4.3267 4.5518 4.5518 6.5205 6.5205 9.6619 9.6619 10.3139 10.3139 11.0971 11.0971 11.4343 11.4343 k = 0.2051 0.3553 0.3973 ( 2194 PWs) bands (ev): -27.8368 -27.8368 -10.7165 -10.7165 -9.6359 -9.6359 -9.5382 -9.5382 -2.3163 -2.3163 0.9628 0.9628 4.2678 4.2678 4.6203 4.6203 6.5878 6.5878 9.6119 9.6119 10.3560 10.3560 11.1177 11.1177 11.3862 11.3862 k = 0.1987 0.3442 0.3973 ( 2186 PWs) bands (ev): -27.8374 -27.8374 -10.7146 -10.7146 -9.6349 -9.6349 -9.5339 -9.5339 -2.3788 -2.3788 1.0624 1.0624 4.2138 4.2138 4.6916 4.6916 6.6567 6.6567 9.5570 9.5570 10.3956 10.3956 11.1377 11.1377 11.3398 11.3398 k = 0.1923 0.3331 0.3973 ( 2190 PWs) bands (ev): -27.8379 -27.8379 -10.7126 -10.7126 -9.6339 -9.6339 -9.5296 -9.5296 -2.4396 -2.4396 1.1600 1.1600 4.1656 4.1656 4.7653 4.7653 6.7272 6.7272 9.4994 9.4994 10.4294 10.4294 11.1544 11.1544 11.2952 11.2952 k = 0.1859 0.3220 0.3973 ( 2182 PWs) bands (ev): -27.8385 -27.8385 -10.7106 -10.7106 -9.6328 -9.6328 -9.5251 -9.5251 -2.4987 -2.4987 1.2547 1.2547 4.1243 4.1243 4.8413 4.8413 6.7992 6.7992 9.4405 9.4405 10.4552 10.4552 11.1586 11.1586 11.2548 11.2548 k = 0.1795 0.3109 0.3973 ( 2186 PWs) bands (ev): -27.8391 -27.8391 -10.7085 -10.7085 -9.6317 -9.6317 -9.5205 -9.5205 -2.5561 -2.5561 1.3457 1.3457 4.0909 4.0909 4.9196 4.9196 6.8727 6.8727 9.3812 9.3812 10.4715 10.4715 11.1291 11.1291 11.2136 11.2136 k = 0.1731 0.2998 0.3973 ( 2182 PWs) bands (ev): -27.8397 -27.8397 -10.7064 -10.7064 -9.6305 -9.6305 -9.5159 -9.5159 -2.6117 -2.6117 1.4319 1.4319 4.0665 4.0665 4.9999 4.9999 6.9476 6.9476 9.3221 9.3221 10.4777 10.4777 11.0737 11.0737 11.1711 11.1711 k = 0.1667 0.2887 0.3973 ( 2178 PWs) bands (ev): -27.8404 -27.8404 -10.7043 -10.7043 -9.6292 -9.6292 -9.5111 -9.5111 -2.6655 -2.6655 1.5125 1.5125 4.0523 4.0523 5.0821 5.0821 7.0237 7.0237 9.2635 9.2635 10.4741 10.4741 11.0115 11.0115 11.1284 11.1284 k = 0.1603 0.2776 0.3973 ( 2174 PWs) bands (ev): -27.8410 -27.8410 -10.7022 -10.7022 -9.6280 -9.6280 -9.5062 -9.5062 -2.7174 -2.7174 1.5862 1.5862 4.0493 4.0493 5.1663 5.1663 7.1011 7.1011 9.2057 9.2057 10.4612 10.4612 10.9484 10.9484 11.0844 11.0844 k = 0.1538 0.2665 0.3973 ( 2174 PWs) bands (ev): -27.8416 -27.8416 -10.7001 -10.7001 -9.6267 -9.6267 -9.5013 -9.5013 -2.7675 -2.7675 1.6523 1.6523 4.0587 4.0587 5.2521 5.2521 7.1795 7.1795 9.1490 9.1490 10.4403 10.4403 10.8859 10.8859 11.0382 11.0382 k = 0.1474 0.2554 0.3973 ( 2166 PWs) bands (ev): -27.8423 -27.8423 -10.6981 -10.6981 -9.6255 -9.6255 -9.4963 -9.4963 -2.8156 -2.8156 1.7099 1.7099 4.0814 4.0814 5.3394 5.3394 7.2589 7.2589 9.0935 9.0935 10.4123 10.4123 10.8247 10.8247 10.9894 10.9894 k = 0.1410 0.2443 0.3973 ( 2160 PWs) bands (ev): -27.8429 -27.8429 -10.6960 -10.6960 -9.6243 -9.6243 -9.4912 -9.4912 -2.8618 -2.8618 1.7584 1.7584 4.1178 4.1178 5.4282 5.4282 7.3391 7.3391 9.0393 9.0393 10.3785 10.3785 10.7649 10.7649 10.9378 10.9378 k = 0.1346 0.2332 0.3973 ( 2168 PWs) bands (ev): -27.8435 -27.8435 -10.6940 -10.6940 -9.6231 -9.6231 -9.4861 -9.4861 -2.9061 -2.9061 1.7977 1.7977 4.1682 4.1682 5.5182 5.5182 7.4199 7.4199 8.9864 8.9864 10.3395 10.3395 10.7066 10.7066 10.8836 10.8836 k = 0.1282 0.2221 0.3973 ( 2156 PWs) bands (ev): -27.8442 -27.8442 -10.6921 -10.6921 -9.6219 -9.6219 -9.4809 -9.4809 -2.9483 -2.9483 1.8280 1.8280 4.2327 4.2327 5.6092 5.6092 7.5013 7.5013 8.9348 8.9348 10.2960 10.2960 10.6499 10.6499 10.8272 10.8272 k = 0.1218 0.2110 0.3973 ( 2156 PWs) bands (ev): -27.8448 -27.8448 -10.6902 -10.6902 -9.6208 -9.6208 -9.4757 -9.4757 -2.9886 -2.9886 1.8497 1.8497 4.3106 4.3106 5.7010 5.7010 7.5830 7.5830 8.8846 8.8846 10.2483 10.2483 10.5946 10.5946 10.7689 10.7689 k = 0.1154 0.1999 0.3973 ( 2160 PWs) bands (ev): -27.8454 -27.8454 -10.6884 -10.6884 -9.6198 -9.6198 -9.4705 -9.4705 -3.0269 -3.0269 1.8636 1.8636 4.4012 4.4012 5.7933 5.7933 7.6650 7.6650 8.8356 8.8356 10.1964 10.1964 10.5405 10.5405 10.7093 10.7093 k = 0.1090 0.1887 0.3973 ( 2164 PWs) bands (ev): -27.8460 -27.8460 -10.6867 -10.6867 -9.6188 -9.6188 -9.4654 -9.4654 -3.0631 -3.0631 1.8707 1.8707 4.5036 4.5036 5.8859 5.8859 7.7469 7.7469 8.7877 8.7877 10.1400 10.1400 10.4874 10.4874 10.6489 10.6489 k = 0.1026 0.1776 0.3973 ( 2164 PWs) bands (ev): -27.8466 -27.8466 -10.6850 -10.6850 -9.6178 -9.6178 -9.4603 -9.4603 -3.0974 -3.0974 1.8720 1.8720 4.6168 4.6168 5.9784 5.9784 7.8286 7.8286 8.7407 8.7407 10.0786 10.0786 10.4348 10.4348 10.5881 10.5881 k = 0.0962 0.1665 0.3973 ( 2158 PWs) bands (ev): -27.8471 -27.8471 -10.6834 -10.6834 -9.6170 -9.6170 -9.4554 -9.4554 -3.1296 -3.1296 1.8686 1.8686 4.7397 4.7397 6.0705 6.0705 7.9100 7.9100 8.6943 8.6943 10.0111 10.0111 10.3825 10.3825 10.5275 10.5275 k = 0.0897 0.1554 0.3973 ( 2158 PWs) bands (ev): -27.8477 -27.8477 -10.6819 -10.6819 -9.6161 -9.6161 -9.4505 -9.4505 -3.1597 -3.1597 1.8616 1.8616 4.8712 4.8712 6.1617 6.1617 7.9908 7.9908 8.6482 8.6482 9.9366 9.9366 10.3297 10.3297 10.4676 10.4676 k = 0.0833 0.1443 0.3973 ( 2154 PWs) bands (ev): -27.8482 -27.8482 -10.6806 -10.6806 -9.6154 -9.6154 -9.4458 -9.4458 -3.1878 -3.1878 1.8517 1.8517 5.0103 5.0103 6.2516 6.2516 8.0707 8.0707 8.6018 8.6018 9.8539 9.8539 10.2759 10.2759 10.4092 10.4092 k = 0.0769 0.1332 0.3973 ( 2158 PWs) bands (ev): -27.8486 -27.8486 -10.6793 -10.6793 -9.6147 -9.6147 -9.4413 -9.4413 -3.2138 -3.2138 1.8399 1.8399 5.1562 5.1562 6.3396 6.3396 8.1495 8.1495 8.5546 8.5546 9.7625 9.7625 10.2203 10.2203 10.3532 10.3532 k = 0.0705 0.1221 0.3973 ( 2152 PWs) bands (ev): -27.8491 -27.8491 -10.6781 -10.6781 -9.6141 -9.6141 -9.4371 -9.4371 -3.2377 -3.2377 1.8269 1.8269 5.3079 5.3079 6.4252 6.4252 8.2264 8.2264 8.5058 8.5058 9.6627 9.6627 10.1624 10.1624 10.3002 10.3002 k = 0.0641 0.1110 0.3973 ( 2152 PWs) bands (ev): -27.8495 -27.8495 -10.6770 -10.6770 -9.6135 -9.6135 -9.4330 -9.4330 -3.2596 -3.2596 1.8133 1.8133 5.4646 5.4646 6.5077 6.5077 8.2989 8.2989 8.4565 8.4565 9.5561 9.5561 10.1017 10.1017 10.2511 10.2511 k = 0.0577 0.0999 0.3973 ( 2156 PWs) bands (ev): -27.8499 -27.8499 -10.6760 -10.6760 -9.6130 -9.6130 -9.4293 -9.4293 -3.2794 -3.2794 1.7996 1.7996 5.6256 5.6256 6.5863 6.5863 8.3448 8.3448 8.4264 8.4264 9.4458 9.4458 10.0377 10.0377 10.2063 10.2063 k = 0.0513 0.0888 0.3973 ( 2156 PWs) bands (ev): -27.8502 -27.8502 -10.6751 -10.6751 -9.6126 -9.6126 -9.4258 -9.4258 -3.2972 -3.2972 1.7864 1.7864 5.7900 5.7900 6.6603 6.6603 8.3047 8.3047 8.4724 8.4724 9.3362 9.3362 9.9707 9.9707 10.1662 10.1662 k = 0.0449 0.0777 0.3973 ( 2160 PWs) bands (ev): -27.8506 -27.8506 -10.6744 -10.6744 -9.6122 -9.6122 -9.4227 -9.4227 -3.3128 -3.3128 1.7739 1.7739 5.9570 5.9570 6.7289 6.7289 8.2295 8.2295 8.5406 8.5406 9.2324 9.2324 9.9012 9.9012 10.1309 10.1309 k = 0.0385 0.0666 0.3973 ( 2158 PWs) bands (ev): -27.8508 -27.8508 -10.6737 -10.6737 -9.6118 -9.6118 -9.4200 -9.4200 -3.3264 -3.3264 1.7625 1.7625 6.1254 6.1254 6.7914 6.7914 8.1376 8.1376 8.6098 8.6098 9.1392 9.1392 9.8302 9.8302 10.1005 10.1005 k = 0.0321 0.0555 0.3973 ( 2158 PWs) bands (ev): -27.8511 -27.8511 -10.6731 -10.6731 -9.6115 -9.6115 -9.4176 -9.4176 -3.3378 -3.3378 1.7524 1.7524 6.2937 6.2937 6.8471 6.8471 8.0305 8.0305 8.6766 8.6766 9.0606 9.0606 9.7594 9.7594 10.0748 10.0748 k = 0.0256 0.0444 0.3973 ( 2158 PWs) bands (ev): -27.8513 -27.8513 -10.6726 -10.6726 -9.6113 -9.6113 -9.4156 -9.4156 -3.3472 -3.3472 1.7440 1.7440 6.4595 6.4595 6.8960 6.8960 7.9100 7.9100 8.7388 8.7388 8.9987 8.9987 9.6911 9.6911 10.0539 10.0539 k = 0.0192 0.0333 0.3973 ( 2166 PWs) bands (ev): -27.8514 -27.8514 -10.6723 -10.6723 -9.6111 -9.6111 -9.4141 -9.4141 -3.3545 -3.3545 1.7372 1.7372 6.6176 6.6176 6.9392 6.9392 7.7801 7.7801 8.7927 8.7927 8.9548 8.9548 9.6288 9.6288 10.0377 10.0377 k = 0.0128 0.0222 0.3973 ( 2162 PWs) bands (ev): -27.8515 -27.8515 -10.6720 -10.6720 -9.6110 -9.6110 -9.4130 -9.4130 -3.3598 -3.3598 1.7323 1.7323 6.7563 6.7563 6.9815 6.9815 7.6489 7.6489 8.8314 8.8314 8.9310 8.9310 9.5770 9.5770 10.0261 10.0261 k = 0.0064 0.0111 0.3973 ( 2166 PWs) bands (ev): -27.8516 -27.8516 -10.6719 -10.6719 -9.6109 -9.6109 -9.4123 -9.4123 -3.3629 -3.3629 1.7293 1.7293 6.8495 6.8495 7.0317 7.0317 7.5347 7.5347 8.8480 8.8480 8.9277 8.9277 9.5419 9.5419 10.0192 10.0192 k = 0.0000 0.0000 0.3973 ( 2168 PWs) bands (ev): -27.8516 -27.8516 -10.6718 -10.6718 -9.6109 -9.6109 -9.4121 -9.4121 -3.3639 -3.3639 1.7283 1.7283 6.8790 6.8790 7.0640 7.0640 7.4826 7.4826 8.8506 8.8506 8.9305 8.9305 9.5292 9.5292 10.0169 10.0169 k = 0.5000 0.2887 0.3973 ( 2160 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6673 -9.6673 -9.5304 -9.5304 -1.8161 -1.8161 0.1110 0.1110 4.8864 4.8864 5.1081 5.1081 5.3721 5.3721 8.6254 8.6254 10.2302 10.2302 10.8068 10.8068 11.9203 11.9203 k = 0.5000 0.2887 0.3845 ( 2168 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6673 -9.6673 -9.5304 -9.5304 -1.8157 -1.8157 0.1100 0.1100 4.8856 4.8856 5.1089 5.1089 5.3752 5.3752 8.6211 8.6211 10.2353 10.2353 10.8036 10.8036 11.9080 11.9080 k = 0.5000 0.2887 0.3717 ( 2172 PWs) bands (ev): -27.8336 -27.8336 -10.7313 -10.7313 -9.6672 -9.6672 -9.5304 -9.5304 -1.8145 -1.8145 0.1071 0.1071 4.8834 4.8834 5.1114 5.1114 5.3847 5.3847 8.6086 8.6086 10.2501 10.2501 10.7943 10.7943 11.8727 11.8727 k = 0.5000 0.2887 0.3588 ( 2170 PWs) bands (ev): -27.8336 -27.8336 -10.7312 -10.7312 -9.6672 -9.6672 -9.5304 -9.5304 -1.8124 -1.8124 0.1021 0.1021 4.8796 4.8796 5.1154 5.1154 5.4005 5.4005 8.5885 8.5885 10.2735 10.2735 10.7793 10.7793 11.8182 11.8182 k = 0.5000 0.2887 0.3460 ( 2170 PWs) bands (ev): -27.8336 -27.8336 -10.7312 -10.7312 -9.6671 -9.6671 -9.5303 -9.5303 -1.8095 -1.8095 0.0953 0.0953 4.8743 4.8743 5.1210 5.1210 5.4225 5.4225 8.5618 8.5618 10.3034 10.3034 10.7594 10.7594 11.7491 11.7491 k = 0.5000 0.2887 0.3332 ( 2172 PWs) bands (ev): -27.8336 -27.8336 -10.7311 -10.7311 -9.6670 -9.6670 -9.5302 -9.5302 -1.8058 -1.8058 0.0868 0.0868 4.8676 4.8676 5.1280 5.1280 5.4507 5.4507 8.5297 8.5297 10.3370 10.3370 10.7361 10.7361 11.6696 11.6696 k = 0.5000 0.2887 0.3204 ( 2178 PWs) bands (ev): -27.8336 -27.8336 -10.7310 -10.7310 -9.6669 -9.6669 -9.5301 -9.5301 -1.8014 -1.8014 0.0765 0.0765 4.8597 4.8597 5.1364 5.1364 5.4850 5.4850 8.4935 8.4935 10.3698 10.3698 10.7122 10.7122 11.5831 11.5831 k = 0.5000 0.2887 0.3076 ( 2178 PWs) bands (ev): -27.8336 -27.8336 -10.7309 -10.7309 -9.6667 -9.6667 -9.5300 -9.5300 -1.7963 -1.7963 0.0647 0.0647 4.8504 4.8504 5.1461 5.1461 5.5252 5.5252 8.4542 8.4542 10.3957 10.3957 10.6922 10.6922 11.4923 11.4923 k = 0.5000 0.2887 0.2948 ( 2174 PWs) bands (ev): -27.8337 -27.8337 -10.7308 -10.7308 -9.6666 -9.6666 -9.5299 -9.5299 -1.7905 -1.7905 0.0515 0.0515 4.8400 4.8400 5.1570 5.1570 5.5713 5.5713 8.4129 8.4129 10.4064 10.4064 10.6828 10.6828 11.3989 11.3989 k = 0.5000 0.2887 0.2819 ( 2170 PWs) bands (ev): -27.8337 -27.8337 -10.7307 -10.7307 -9.6664 -9.6664 -9.5297 -9.5297 -1.7841 -1.7841 0.0371 0.0371 4.8285 4.8285 5.1690 5.1690 5.6229 5.6229 8.3706 8.3706 10.3953 10.3953 10.6886 10.6886 11.3045 11.3045 k = 0.5000 0.2887 0.2691 ( 2176 PWs) bands (ev): -27.8337 -27.8337 -10.7306 -10.7306 -9.6662 -9.6662 -9.5296 -9.5296 -1.7771 -1.7771 0.0216 0.0216 4.8161 4.8161 5.1820 5.1820 5.6798 5.6798 8.3280 8.3280 10.3634 10.3634 10.7068 10.7068 11.2101 11.2101 k = 0.5000 0.2887 0.2563 ( 2182 PWs) bands (ev): -27.8337 -27.8337 -10.7304 -10.7304 -9.6660 -9.6660 -9.5294 -9.5294 -1.7697 -1.7697 0.0052 0.0052 4.8028 4.8028 5.1959 5.1959 5.7419 5.7419 8.2857 8.2857 10.3165 10.3165 10.7301 10.7301 11.1166 11.1166 k = 0.5000 0.2887 0.2435 ( 2178 PWs) bands (ev): -27.8337 -27.8337 -10.7303 -10.7303 -9.6658 -9.6658 -9.5292 -9.5292 -1.7618 -1.7618 -0.0119 -0.0119 4.7888 4.7888 5.2106 5.2106 5.8089 5.8089 8.2442 8.2442 10.2593 10.2593 10.7519 10.7519 11.0247 11.0247 k = 0.5000 0.2887 0.2307 ( 2176 PWs) bands (ev): -27.8338 -27.8338 -10.7302 -10.7302 -9.6656 -9.6656 -9.5290 -9.5290 -1.7536 -1.7536 -0.0295 -0.0295 4.7743 4.7743 5.2260 5.2260 5.8804 5.8804 8.2040 8.2040 10.1948 10.1948 10.7676 10.7676 10.9352 10.9352 k = 0.5000 0.2887 0.2179 ( 2170 PWs) bands (ev): -27.8338 -27.8338 -10.7300 -10.7300 -9.6654 -9.6654 -9.5287 -9.5287 -1.7451 -1.7451 -0.0475 -0.0475 4.7594 4.7594 5.2419 5.2419 5.9562 5.9562 8.1652 8.1652 10.1248 10.1248 10.7729 10.7729 10.8503 10.8503 k = 0.5000 0.2887 0.2051 ( 2166 PWs) bands (ev): -27.8338 -27.8338 -10.7299 -10.7299 -9.6652 -9.6652 -9.5285 -9.5285 -1.7364 -1.7364 -0.0656 -0.0656 4.7442 4.7442 5.2582 5.2582 6.0360 6.0360 8.1282 8.1282 10.0503 10.0503 10.7470 10.7470 10.7898 10.7898 k = 0.5000 0.2887 0.1922 ( 2172 PWs) bands (ev): -27.8338 -27.8338 -10.7297 -10.7297 -9.6650 -9.6650 -9.5282 -9.5282 -1.7276 -1.7276 -0.0836 -0.0836 4.7289 4.7289 5.2747 5.2747 6.1194 6.1194 8.0932 8.0932 9.9719 9.9719 10.6738 10.6738 10.7701 10.7701 k = 0.5000 0.2887 0.1794 ( 2176 PWs) bands (ev): -27.8338 -27.8338 -10.7296 -10.7296 -9.6648 -9.6648 -9.5280 -9.5280 -1.7187 -1.7187 -0.1015 -0.1015 4.7136 4.7136 5.2914 5.2914 6.2060 6.2060 8.0602 8.0602 9.8900 9.8900 10.5970 10.5970 10.7482 10.7482 k = 0.5000 0.2887 0.1666 ( 2172 PWs) bands (ev): -27.8339 -27.8339 -10.7294 -10.7294 -9.6647 -9.6647 -9.5277 -9.5277 -1.7100 -1.7100 -0.1189 -0.1189 4.6985 4.6985 5.3080 5.3080 6.2953 6.2953 8.0293 8.0293 9.8051 9.8051 10.5230 10.5230 10.7193 10.7193 k = 0.5000 0.2887 0.1538 ( 2170 PWs) bands (ev): -27.8339 -27.8339 -10.7293 -10.7293 -9.6645 -9.6645 -9.5275 -9.5275 -1.7014 -1.7014 -0.1358 -0.1358 4.6838 4.6838 5.3244 5.3244 6.3869 6.3869 8.0007 8.0007 9.7175 9.7175 10.4529 10.4529 10.6847 10.6847 k = 0.5000 0.2887 0.1410 ( 2162 PWs) bands (ev): -27.8339 -27.8339 -10.7292 -10.7292 -9.6644 -9.6644 -9.5272 -9.5272 -1.6931 -1.6931 -0.1520 -0.1520 4.6697 4.6697 5.3403 5.3403 6.4803 6.4803 7.9742 7.9742 9.6276 9.6276 10.3871 10.3871 10.6459 10.6459 k = 0.5000 0.2887 0.1282 ( 2162 PWs) bands (ev): -27.8339 -27.8339 -10.7290 -10.7290 -9.6642 -9.6642 -9.5269 -9.5269 -1.6851 -1.6851 -0.1673 -0.1673 4.6561 4.6561 5.3557 5.3557 6.5746 6.5746 7.9499 7.9499 9.5362 9.5362 10.3259 10.3259 10.6050 10.6050 k = 0.5000 0.2887 0.1153 ( 2170 PWs) bands (ev): -27.8339 -27.8339 -10.7289 -10.7289 -9.6641 -9.6641 -9.5267 -9.5267 -1.6775 -1.6775 -0.1816 -0.1816 4.6434 4.6434 5.3703 5.3703 6.6692 6.6692 7.9278 7.9278 9.4439 9.4439 10.2697 10.2697 10.5636 10.5636 k = 0.5000 0.2887 0.1025 ( 2170 PWs) bands (ev): -27.8340 -27.8340 -10.7288 -10.7288 -9.6640 -9.6640 -9.5265 -9.5265 -1.6705 -1.6705 -0.1948 -0.1948 4.6317 4.6317 5.3839 5.3839 6.7631 6.7631 7.9078 7.9078 9.3518 9.3518 10.2186 10.2186 10.5234 10.5234 k = 0.5000 0.2887 0.0897 ( 2176 PWs) bands (ev): -27.8340 -27.8340 -10.7287 -10.7287 -9.6639 -9.6639 -9.5262 -9.5262 -1.6641 -1.6641 -0.2067 -0.2067 4.6210 4.6210 5.3964 5.3964 6.8550 6.8550 7.8897 7.8897 9.2613 9.2613 10.1729 10.1729 10.4855 10.4855 k = 0.5000 0.2887 0.0769 ( 2176 PWs) bands (ev): -27.8340 -27.8340 -10.7286 -10.7286 -9.6638 -9.6638 -9.5261 -9.5261 -1.6584 -1.6584 -0.2173 -0.2173 4.6115 4.6115 5.4076 5.4076 6.9434 6.9434 7.8737 7.8737 9.1741 9.1741 10.1328 10.1328 10.4512 10.4512 k = 0.5000 0.2887 0.0641 ( 2176 PWs) bands (ev): -27.8340 -27.8340 -10.7286 -10.7286 -9.6637 -9.6637 -9.5259 -9.5259 -1.6534 -1.6534 -0.2264 -0.2264 4.6033 4.6033 5.4174 5.4174 7.0264 7.0264 7.8595 7.8595 9.0924 9.0924 10.0986 10.0986 10.4210 10.4210 k = 0.5000 0.2887 0.0513 ( 2178 PWs) bands (ev): -27.8340 -27.8340 -10.7285 -10.7285 -9.6636 -9.6636 -9.5257 -9.5257 -1.6492 -1.6492 -0.2339 -0.2339 4.5964 4.5964 5.4256 5.4256 7.1014 7.1014 7.8471 7.8471 9.0188 9.0188 10.0703 10.0703 10.3956 10.3956 k = 0.5000 0.2887 0.0384 ( 2178 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6636 -9.6636 -9.5256 -9.5256 -1.6459 -1.6459 -0.2399 -0.2399 4.5910 4.5910 5.4321 5.4321 7.1655 7.1655 7.8368 7.8368 8.9563 8.9563 10.0482 10.0482 10.3755 10.3755 k = 0.5000 0.2887 0.0256 ( 2166 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6636 -9.6636 -9.5255 -9.5255 -1.6435 -1.6435 -0.2442 -0.2442 4.5871 4.5871 5.4368 5.4368 7.2152 7.2152 7.8288 7.8288 8.9083 8.9083 10.0323 10.0323 10.3610 10.3610 k = 0.5000 0.2887 0.0128 ( 2166 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6635 -9.6635 -9.5255 -9.5255 -1.6421 -1.6421 -0.2468 -0.2468 4.5847 4.5847 5.4396 5.4396 7.2469 7.2469 7.8236 7.8236 8.8780 8.8780 10.0227 10.0227 10.3522 10.3522 k = 0.5000 0.2887-0.0000 ( 2166 PWs) bands (ev): -27.8340 -27.8340 -10.7284 -10.7284 -9.6635 -9.6635 -9.5255 -9.5255 -1.6416 -1.6416 -0.2476 -0.2476 4.5839 4.5839 5.4406 5.4406 7.2578 7.2578 7.8218 7.8218 8.8676 8.8676 10.0195 10.0195 10.3493 10.3493 k = 0.3333 0.5774-0.0000 ( 2178 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6235 -9.6235 -9.5987 -9.5987 -0.7814 -0.7814 -0.7786 -0.7786 3.2279 3.2279 5.7468 5.7468 5.7746 5.7746 9.6595 9.6595 9.7051 9.7051 11.4936 11.4936 11.8670 11.8670 k = 0.3333 0.5774 0.0128 ( 2178 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6235 -9.6235 -9.5987 -9.5987 -0.7816 -0.7816 -0.7788 -0.7788 3.2292 3.2292 5.7463 5.7463 5.7739 5.7739 9.6627 9.6627 9.7082 9.7082 11.4819 11.4819 11.8689 11.8689 k = 0.3333 0.5774 0.0256 ( 2172 PWs) bands (ev): -27.8318 -27.8318 -10.7327 -10.7327 -9.6234 -9.6234 -9.5988 -9.5988 -0.7822 -0.7822 -0.7796 -0.7796 3.2332 3.2332 5.7449 5.7449 5.7718 5.7718 9.6722 9.6722 9.7173 9.7173 11.4476 11.4476 11.8744 11.8744 k = 0.3333 0.5774 0.0384 ( 2166 PWs) bands (ev): -27.8317 -27.8317 -10.7328 -10.7328 -9.6233 -9.6233 -9.5990 -9.5990 -0.7833 -0.7833 -0.7809 -0.7809 3.2398 3.2398 5.7424 5.7424 5.7685 5.7685 9.6880 9.6880 9.7324 9.7324 11.3930 11.3930 11.8831 11.8831 k = 0.3333 0.5774 0.0513 ( 2166 PWs) bands (ev): -27.8317 -27.8317 -10.7328 -10.7328 -9.6231 -9.6231 -9.5993 -9.5993 -0.7847 -0.7847 -0.7826 -0.7826 3.2490 3.2490 5.7391 5.7391 5.7638 5.7638 9.7099 9.7099 9.7534 9.7534 11.3213 11.3213 11.8944 11.8944 k = 0.3333 0.5774 0.0641 ( 2166 PWs) bands (ev): -27.8317 -27.8317 -10.7328 -10.7328 -9.6228 -9.6228 -9.5997 -9.5997 -0.7865 -0.7865 -0.7848 -0.7848 3.2608 3.2608 5.7349 5.7349 5.7580 5.7580 9.7377 9.7377 9.7800 9.7800 11.2356 11.2356 11.9084 11.9084 k = 0.3333 0.5774 0.0769 ( 2166 PWs) bands (ev): -27.8317 -27.8317 -10.7329 -10.7329 -9.6225 -9.6225 -9.6001 -9.6001 -0.7887 -0.7887 -0.7875 -0.7875 3.2750 3.2750 5.7299 5.7299 5.7510 5.7510 9.7712 9.7712 9.8121 9.8121 11.1388 11.1388 11.9247 11.9247 k = 0.3333 0.5774 0.0897 ( 2169 PWs) bands (ev): -27.8317 -27.8317 -10.7330 -10.7330 -9.6222 -9.6222 -9.6006 -9.6006 -0.7912 -0.7912 -0.7905 -0.7905 3.2915 3.2915 5.7243 5.7243 5.7431 5.7431 9.8101 9.8101 9.8494 9.8494 11.0337 11.0337 11.9435 11.9435 k = 0.3333 0.5774 0.1025 ( 2175 PWs) bands (ev): -27.8317 -27.8317 -10.7330 -10.7330 -9.6218 -9.6218 -9.6012 -9.6012 -0.7940 -0.7940 -0.7940 -0.7940 3.3104 3.3104 5.7180 5.7180 5.7344 5.7344 9.8539 9.8539 9.8915 9.8915 10.9225 10.9225 11.9647 11.9647 k = 0.3333 0.5774 0.1153 ( 2169 PWs) bands (ev): -27.8317 -27.8317 -10.7331 -10.7331 -9.6214 -9.6214 -9.6018 -9.6018 -0.7978 -0.7978 -0.7971 -0.7971 3.3313 3.3313 5.7112 5.7112 5.7249 5.7249 9.9024 9.9024 9.9381 9.9381 10.8071 10.8071 11.9883 11.9883 k = 0.3333 0.5774 0.1282 ( 2169 PWs) bands (ev): -27.8317 -27.8317 -10.7332 -10.7332 -9.6209 -9.6209 -9.6025 -9.6025 -0.8019 -0.8019 -0.8005 -0.8005 3.3542 3.3542 5.7040 5.7040 5.7148 5.7148 9.9550 9.9550 9.9888 9.9888 10.6891 10.6891 12.0142 12.0142 k = 0.3333 0.5774 0.1410 ( 2166 PWs) bands (ev): -27.8316 -27.8316 -10.7333 -10.7333 -9.6204 -9.6204 -9.6032 -9.6032 -0.8063 -0.8063 -0.8041 -0.8041 3.3789 3.3789 5.6965 5.6965 5.7043 5.7043 10.0111 10.0111 10.0430 10.0430 10.5700 10.5700 12.0425 12.0425 k = 0.3333 0.5774 0.1538 ( 2166 PWs) bands (ev): -27.8316 -27.8316 -10.7334 -10.7334 -9.6199 -9.6199 -9.6039 -9.6039 -0.8109 -0.8109 -0.8078 -0.8078 3.4053 3.4053 5.6888 5.6888 5.6935 5.6935 10.0702 10.0702 10.1002 10.1002 10.4509 10.4509 12.0729 12.0729 k = 0.3333 0.5774 0.1666 ( 2160 PWs) bands (ev): -27.8316 -27.8316 -10.7335 -10.7335 -9.6193 -9.6193 -9.6047 -9.6047 -0.8156 -0.8156 -0.8117 -0.8117 3.4330 3.4330 5.6810 5.6810 5.6825 5.6825 10.1309 10.1309 10.1598 10.1598 10.3334 10.3334 12.1054 12.1054 k = 0.3333 0.5774 0.1794 ( 2163 PWs) bands (ev): -27.8316 -27.8316 -10.7336 -10.7336 -9.6188 -9.6188 -9.6055 -9.6055 -0.8205 -0.8205 -0.8157 -0.8157 3.4620 3.4620 5.6715 5.6715 5.6731 5.6731 10.1820 10.1820 10.2211 10.2211 10.2292 10.2292 12.1398 12.1398 k = 0.3333 0.5774 0.1922 ( 2166 PWs) bands (ev): -27.8316 -27.8316 -10.7337 -10.7337 -9.6182 -9.6182 -9.6062 -9.6062 -0.8254 -0.8254 -0.8198 -0.8198 3.4918 3.4918 5.6605 5.6605 5.6653 5.6653 10.0966 10.0966 10.2648 10.2648 10.2834 10.2834 12.1759 12.1759 k = 0.3333 0.5774 0.2051 ( 2166 PWs) bands (ev): -27.8315 -27.8315 -10.7338 -10.7338 -9.6176 -9.6176 -9.6070 -9.6070 -0.8304 -0.8304 -0.8239 -0.8239 3.5223 3.5223 5.6497 5.6497 5.6576 5.6576 9.9867 9.9867 10.3283 10.3283 10.3460 10.3460 12.2134 12.2134 k = 0.3333 0.5774 0.2179 ( 2172 PWs) bands (ev): -27.8315 -27.8315 -10.7339 -10.7339 -9.6170 -9.6170 -9.6078 -9.6078 -0.8353 -0.8353 -0.8279 -0.8279 3.5533 3.5533 5.6392 5.6392 5.6502 5.6502 9.8796 9.8796 10.3923 10.3923 10.4079 10.4079 12.2263 12.2263 k = 0.3333 0.5774 0.2307 ( 2178 PWs) bands (ev): -27.8315 -27.8315 -10.7340 -10.7340 -9.6165 -9.6165 -9.6086 -9.6086 -0.8402 -0.8402 -0.8319 -0.8319 3.5842 3.5842 5.6291 5.6291 5.6430 5.6430 9.7766 9.7766 10.4551 10.4551 10.4683 10.4683 12.2133 12.2133 k = 0.3333 0.5774 0.2435 ( 2202 PWs) bands (ev): -27.8315 -27.8315 -10.7341 -10.7341 -9.6159 -9.6159 -9.6094 -9.6094 -0.8449 -0.8449 -0.8358 -0.8358 3.6149 3.6149 5.6194 5.6194 5.6361 5.6361 9.6784 9.6784 10.5157 10.5157 10.5263 10.5263 12.2059 12.2059 k = 0.3333 0.5774 0.2563 ( 2193 PWs) bands (ev): -27.8315 -27.8315 -10.7342 -10.7342 -9.6154 -9.6154 -9.6101 -9.6101 -0.8495 -0.8495 -0.8395 -0.8395 3.6450 3.6450 5.6103 5.6103 5.6297 5.6297 9.5856 9.5856 10.5731 10.5731 10.5812 10.5812 12.2042 12.2042 k = 0.3333 0.5774 0.2691 ( 2199 PWs) bands (ev): -27.8314 -27.8314 -10.7343 -10.7343 -9.6149 -9.6149 -9.6108 -9.6108 -0.8538 -0.8538 -0.8431 -0.8431 3.6742 3.6742 5.6018 5.6018 5.6237 5.6237 9.4988 9.4988 10.6267 10.6267 10.6320 10.6320 12.2084 12.2084 k = 0.3333 0.5774 0.2819 ( 2193 PWs) bands (ev): -27.8314 -27.8314 -10.7344 -10.7344 -9.6144 -9.6144 -9.6114 -9.6114 -0.8578 -0.8578 -0.8464 -0.8464 3.7020 3.7020 5.5939 5.5939 5.6181 5.6181 9.4184 9.4184 10.6756 10.6756 10.6781 10.6781 12.2182 12.2182 k = 0.3333 0.5774 0.2948 ( 2196 PWs) bands (ev): -27.8314 -27.8314 -10.7345 -10.7345 -9.6140 -9.6140 -9.6120 -9.6120 -0.8615 -0.8615 -0.8495 -0.8495 3.7282 3.7282 5.5867 5.5867 5.6131 5.6131 9.3450 9.3450 10.7192 10.7192 10.7194 10.7194 12.2331 12.2331 k = 0.3333 0.5774 0.3076 ( 2196 PWs) bands (ev): -27.8314 -27.8314 -10.7345 -10.7345 -9.6136 -9.6136 -9.6126 -9.6126 -0.8649 -0.8649 -0.8523 -0.8523 3.7523 3.7523 5.5803 5.5803 5.6086 5.6086 9.2789 9.2789 10.7548 10.7548 10.7577 10.7577 12.2522 12.2522 k = 0.3333 0.5774 0.3204 ( 2184 PWs) bands (ev): -27.8314 -27.8314 -10.7346 -10.7346 -9.6133 -9.6133 -9.6131 -9.6131 -0.8679 -0.8679 -0.8548 -0.8548 3.7740 3.7740 5.5747 5.5747 5.6046 5.6046 9.2207 9.2207 10.7850 10.7850 10.7904 10.7904 12.2741 12.2741 k = 0.3333 0.5774 0.3332 ( 2184 PWs) bands (ev): -27.8314 -27.8314 -10.7347 -10.7347 -9.6135 -9.6135 -9.6129 -9.6129 -0.8705 -0.8705 -0.8569 -0.8569 3.7930 3.7930 5.5699 5.5699 5.6013 5.6013 9.1707 9.1707 10.8099 10.8099 10.8175 10.8175 12.2974 12.2974 k = 0.3333 0.5774 0.3460 ( 2190 PWs) bands (ev): -27.8314 -27.8314 -10.7347 -10.7347 -9.6138 -9.6138 -9.6127 -9.6127 -0.8727 -0.8727 -0.8587 -0.8587 3.8090 3.8090 5.5659 5.5659 5.5985 5.5985 9.1293 9.1293 10.8296 10.8296 10.8392 10.8392 12.3202 12.3202 k = 0.3333 0.5774 0.3588 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7347 -10.7347 -9.6141 -9.6141 -9.6125 -9.6125 -0.8744 -0.8744 -0.8601 -0.8601 3.8218 3.8218 5.5628 5.5628 5.5963 5.5963 9.0968 9.0968 10.8445 10.8445 10.8557 10.8557 12.3406 12.3406 k = 0.3333 0.5774 0.3717 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6143 -9.6143 -9.6124 -9.6124 -0.8756 -0.8756 -0.8611 -0.8611 3.8310 3.8310 5.5606 5.5606 5.5948 5.5948 9.0733 9.0733 10.8549 10.8549 10.8673 10.8673 12.3567 12.3567 k = 0.3333 0.5774 0.3845 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6144 -9.6144 -9.6123 -9.6123 -0.8764 -0.8764 -0.8617 -0.8617 3.8366 3.8366 5.5593 5.5593 5.5938 5.5938 9.0592 9.0592 10.8610 10.8610 10.8742 10.8742 12.3670 12.3670 k = 0.3333 0.5774 0.3973 ( 2190 PWs) bands (ev): -27.8313 -27.8313 -10.7348 -10.7348 -9.6144 -9.6144 -9.6122 -9.6122 -0.8766 -0.8766 -0.8619 -0.8619 3.8385 3.8385 5.5588 5.5588 5.5935 5.5935 9.0545 9.0545 10.8630 10.8630 10.8764 10.8764 12.3706 12.3706 Writing output data file SrGe2.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 42.36s CPU 43.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.35s CPU 43.48s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 348 calls) cegterg : 38.97s CPU 39.74s WALL ( 368 calls) Called by sum_band: Called by *egterg: h_psi : 19.80s CPU 20.69s WALL ( 6251 calls) s_psi : 0.62s CPU 0.70s WALL ( 6251 calls) g_psi : 0.06s CPU 0.06s WALL ( 5535 calls) cdiaghg : 17.92s CPU 17.70s WALL ( 5883 calls) cegterg:over : 1.21s CPU 1.30s WALL ( 5535 calls) cegterg:upda : 1.01s CPU 0.98s WALL ( 5535 calls) cegterg:last : 0.45s CPU 0.57s WALL ( 1179 calls) cdiaghg:chol : 0.74s CPU 0.89s WALL ( 5883 calls) cdiaghg:inve : 0.28s CPU 0.36s WALL ( 5883 calls) cdiaghg:para : 1.09s CPU 1.10s WALL ( 11766 calls) Called by h_psi: h_psi:vloc : 17.98s CPU 18.95s WALL ( 6251 calls) h_psi:vnl : 1.79s CPU 1.71s WALL ( 6251 calls) add_vuspsi : 0.90s CPU 0.88s WALL ( 6251 calls) General routines calbec : 0.88s CPU 0.82s WALL ( 6251 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.42s CPU 17.49s WALL ( 386884 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.09s WALL ( 696 calls) Parallel routines fft_scatter : 8.07s CPU 8.67s WALL ( 386907 calls) PWSCF : 49.51s CPU 58.11s WALL This run was terminated on: 19: 5: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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