Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:29: 8 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: ./MgxAlSix2.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 7 2295 1086 169 Max 44 27 8 2302 1113 178 Sum 1555 955 283 82765 39585 6219 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 646.0960 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.653390 celldm(2)= 1.000000 celldm(3)= 1.664198 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 1.664198 ) 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 0.600890 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0125185), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0250371), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0375556), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0500742), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.0625927), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.0751113), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.0876298), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1001484), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1126669), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.1251855), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.1377040), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.1502226), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.1627411), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.1752596), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.1877782), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.2002967), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.2128153), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.2253338), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.2378524), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.2503709), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.2628895), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.2754080), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.2879266), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.3004451), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.3004451), wk = 0.0030581 k( 153) = ( 0.0111111 0.0064150 0.3004451), wk = 0.0030581 k( 154) = ( 0.0222222 0.0128300 0.3004451), wk = 0.0030581 k( 155) = ( 0.0333333 0.0192450 0.3004451), wk = 0.0030581 k( 156) = ( 0.0444444 0.0256600 0.3004451), wk = 0.0030581 k( 157) = ( 0.0555556 0.0320750 0.3004451), wk = 0.0030581 k( 158) = ( 0.0666667 0.0384900 0.3004451), wk = 0.0030581 k( 159) = ( 0.0777778 0.0449050 0.3004451), wk = 0.0030581 k( 160) = ( 0.0888889 0.0513200 0.3004451), wk = 0.0030581 k( 161) = ( 0.1000000 0.0577350 0.3004451), wk = 0.0030581 k( 162) = ( 0.1111111 0.0641500 0.3004451), wk = 0.0030581 k( 163) = ( 0.1222222 0.0705650 0.3004451), wk = 0.0030581 k( 164) = ( 0.1333333 0.0769800 0.3004451), wk = 0.0030581 k( 165) = ( 0.1444444 0.0833950 0.3004451), wk = 0.0030581 k( 166) = ( 0.1555556 0.0898100 0.3004451), wk = 0.0030581 k( 167) = ( 0.1666667 0.0962250 0.3004451), wk = 0.0030581 k( 168) = ( 0.1777778 0.1026400 0.3004451), wk = 0.0030581 k( 169) = ( 0.1888889 0.1090551 0.3004451), wk = 0.0030581 k( 170) = ( 0.2000000 0.1154701 0.3004451), wk = 0.0030581 k( 171) = ( 0.2111111 0.1218851 0.3004451), wk = 0.0030581 k( 172) = ( 0.2222222 0.1283001 0.3004451), wk = 0.0030581 k( 173) = ( 0.2333333 0.1347151 0.3004451), wk = 0.0030581 k( 174) = ( 0.2444444 0.1411301 0.3004451), wk = 0.0030581 k( 175) = ( 0.2555556 0.1475451 0.3004451), wk = 0.0030581 k( 176) = ( 0.2666667 0.1539601 0.3004451), wk = 0.0030581 k( 177) = ( 0.2777778 0.1603751 0.3004451), wk = 0.0030581 k( 178) = ( 0.2888889 0.1667901 0.3004451), wk = 0.0030581 k( 179) = ( 0.3000000 0.1732051 0.3004451), wk = 0.0030581 k( 180) = ( 0.3111111 0.1796201 0.3004451), wk = 0.0030581 k( 181) = ( 0.3222222 0.1860351 0.3004451), wk = 0.0030581 k( 182) = ( 0.3333333 0.1924501 0.3004451), wk = 0.0030581 k( 183) = ( 0.3444444 0.1988651 0.3004451), wk = 0.0030581 k( 184) = ( 0.3555556 0.2052801 0.3004451), wk = 0.0030581 k( 185) = ( 0.3666667 0.2116951 0.3004451), wk = 0.0030581 k( 186) = ( 0.3777778 0.2181101 0.3004451), wk = 0.0030581 k( 187) = ( 0.3888889 0.2245251 0.3004451), wk = 0.0030581 k( 188) = ( 0.4000000 0.2309401 0.3004451), wk = 0.0030581 k( 189) = ( 0.4111111 0.2373551 0.3004451), wk = 0.0030581 k( 190) = ( 0.4222222 0.2437701 0.3004451), wk = 0.0030581 k( 191) = ( 0.4333333 0.2501851 0.3004451), wk = 0.0030581 k( 192) = ( 0.4444444 0.2566001 0.3004451), wk = 0.0030581 k( 193) = ( 0.4555556 0.2630151 0.3004451), wk = 0.0030581 k( 194) = ( 0.4666667 0.2694301 0.3004451), wk = 0.0030581 k( 195) = ( 0.4777778 0.2758451 0.3004451), wk = 0.0030581 k( 196) = ( 0.4888889 0.2822601 0.3004451), wk = 0.0030581 k( 197) = ( 0.5000000 0.2886751 0.3004451), wk = 0.0030581 k( 198) = ( 0.5000000 0.2886751 0.3004451), wk = 0.0030581 k( 199) = ( 0.4935897 0.2997780 0.3004451), wk = 0.0030581 k( 200) = ( 0.4871795 0.3108809 0.3004451), wk = 0.0030581 k( 201) = ( 0.4807692 0.3219838 0.3004451), wk = 0.0030581 k( 202) = ( 0.4743590 0.3330867 0.3004451), wk = 0.0030581 k( 203) = ( 0.4679487 0.3441896 0.3004451), wk = 0.0030581 k( 204) = ( 0.4615385 0.3552925 0.3004451), wk = 0.0030581 k( 205) = ( 0.4551282 0.3663954 0.3004451), wk = 0.0030581 k( 206) = ( 0.4487179 0.3774983 0.3004451), wk = 0.0030581 k( 207) = ( 0.4423077 0.3886011 0.3004451), wk = 0.0030581 k( 208) = ( 0.4358974 0.3997040 0.3004451), wk = 0.0030581 k( 209) = ( 0.4294872 0.4108069 0.3004451), wk = 0.0030581 k( 210) = ( 0.4230769 0.4219098 0.3004451), wk = 0.0030581 k( 211) = ( 0.4166667 0.4330127 0.3004451), wk = 0.0030581 k( 212) = ( 0.4102564 0.4441156 0.3004451), wk = 0.0030581 k( 213) = ( 0.4038462 0.4552185 0.3004451), wk = 0.0030581 k( 214) = ( 0.3974359 0.4663214 0.3004451), wk = 0.0030581 k( 215) = ( 0.3910256 0.4774243 0.3004451), wk = 0.0030581 k( 216) = ( 0.3846154 0.4885271 0.3004451), wk = 0.0030581 k( 217) = ( 0.3782051 0.4996300 0.3004451), wk = 0.0030581 k( 218) = ( 0.3717949 0.5107329 0.3004451), wk = 0.0030581 k( 219) = ( 0.3653846 0.5218358 0.3004451), wk = 0.0030581 k( 220) = ( 0.3589744 0.5329387 0.3004451), wk = 0.0030581 k( 221) = ( 0.3525641 0.5440416 0.3004451), wk = 0.0030581 k( 222) = ( 0.3461538 0.5551445 0.3004451), wk = 0.0030581 k( 223) = ( 0.3397436 0.5662474 0.3004451), wk = 0.0030581 k( 224) = ( 0.3333333 0.5773503 0.3004451), wk = 0.0030581 k( 225) = ( 0.3333333 0.5773503 0.3004451), wk = 0.0030581 k( 226) = ( 0.3269231 0.5662474 0.3004451), wk = 0.0030581 k( 227) = ( 0.3205128 0.5551445 0.3004451), wk = 0.0030581 k( 228) = ( 0.3141026 0.5440416 0.3004451), wk = 0.0030581 k( 229) = ( 0.3076923 0.5329387 0.3004451), wk = 0.0030581 k( 230) = ( 0.3012821 0.5218358 0.3004451), wk = 0.0030581 k( 231) = ( 0.2948718 0.5107329 0.3004451), wk = 0.0030581 k( 232) = ( 0.2884615 0.4996300 0.3004451), wk = 0.0030581 k( 233) = ( 0.2820513 0.4885271 0.3004451), wk = 0.0030581 k( 234) = ( 0.2756410 0.4774243 0.3004451), wk = 0.0030581 k( 235) = ( 0.2692308 0.4663214 0.3004451), wk = 0.0030581 k( 236) = ( 0.2628205 0.4552185 0.3004451), wk = 0.0030581 k( 237) = ( 0.2564103 0.4441156 0.3004451), wk = 0.0030581 k( 238) = ( 0.2500000 0.4330127 0.3004451), wk = 0.0030581 k( 239) = ( 0.2435897 0.4219098 0.3004451), wk = 0.0030581 k( 240) = ( 0.2371795 0.4108069 0.3004451), wk = 0.0030581 k( 241) = ( 0.2307692 0.3997040 0.3004451), wk = 0.0030581 k( 242) = ( 0.2243590 0.3886011 0.3004451), wk = 0.0030581 k( 243) = ( 0.2179487 0.3774983 0.3004451), wk = 0.0030581 k( 244) = ( 0.2115385 0.3663954 0.3004451), wk = 0.0030581 k( 245) = ( 0.2051282 0.3552925 0.3004451), wk = 0.0030581 k( 246) = ( 0.1987180 0.3441896 0.3004451), wk = 0.0030581 k( 247) = ( 0.1923077 0.3330867 0.3004451), wk = 0.0030581 k( 248) = ( 0.1858974 0.3219838 0.3004451), wk = 0.0030581 k( 249) = ( 0.1794872 0.3108809 0.3004451), wk = 0.0030581 k( 250) = ( 0.1730769 0.2997780 0.3004451), wk = 0.0030581 k( 251) = ( 0.1666667 0.2886751 0.3004451), wk = 0.0030581 k( 252) = ( 0.1602564 0.2775722 0.3004451), wk = 0.0030581 k( 253) = ( 0.1538461 0.2664693 0.3004451), wk = 0.0030581 k( 254) = ( 0.1474359 0.2553665 0.3004451), wk = 0.0030581 k( 255) = ( 0.1410256 0.2442636 0.3004451), wk = 0.0030581 k( 256) = ( 0.1346154 0.2331607 0.3004451), wk = 0.0030581 k( 257) = ( 0.1282051 0.2220578 0.3004451), wk = 0.0030581 k( 258) = ( 0.1217949 0.2109549 0.3004451), wk = 0.0030581 k( 259) = ( 0.1153846 0.1998520 0.3004451), wk = 0.0030581 k( 260) = ( 0.1089744 0.1887491 0.3004451), wk = 0.0030581 k( 261) = ( 0.1025641 0.1776462 0.3004451), wk = 0.0030581 k( 262) = ( 0.0961538 0.1665434 0.3004451), wk = 0.0030581 k( 263) = ( 0.0897436 0.1554405 0.3004451), wk = 0.0030581 k( 264) = ( 0.0833333 0.1443376 0.3004451), wk = 0.0030581 k( 265) = ( 0.0769231 0.1332347 0.3004451), wk = 0.0030581 k( 266) = ( 0.0705128 0.1221318 0.3004451), wk = 0.0030581 k( 267) = ( 0.0641026 0.1110289 0.3004451), wk = 0.0030581 k( 268) = ( 0.0576923 0.0999260 0.3004451), wk = 0.0030581 k( 269) = ( 0.0512821 0.0888231 0.3004451), wk = 0.0030581 k( 270) = ( 0.0448718 0.0777202 0.3004451), wk = 0.0030581 k( 271) = ( 0.0384615 0.0666173 0.3004451), wk = 0.0030581 k( 272) = ( 0.0320513 0.0555144 0.3004451), wk = 0.0030581 k( 273) = ( 0.0256410 0.0444116 0.3004451), wk = 0.0030581 k( 274) = ( 0.0192308 0.0333087 0.3004451), wk = 0.0030581 k( 275) = ( 0.0128205 0.0222058 0.3004451), wk = 0.0030581 k( 276) = ( 0.0064103 0.0111029 0.3004451), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.3004451), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.3004451), wk = 0.0030581 k( 279) = ( 0.5000000 0.2886751 0.2879266), wk = 0.0030581 k( 280) = ( 0.5000000 0.2886751 0.2754080), wk = 0.0030581 k( 281) = ( 0.5000000 0.2886751 0.2628895), wk = 0.0030581 k( 282) = ( 0.5000000 0.2886751 0.2503709), wk = 0.0030581 k( 283) = ( 0.5000000 0.2886751 0.2378524), wk = 0.0030581 k( 284) = ( 0.5000000 0.2886751 0.2253338), wk = 0.0030581 k( 285) = ( 0.5000000 0.2886751 0.2128153), wk = 0.0030581 k( 286) = ( 0.5000000 0.2886751 0.2002967), wk = 0.0030581 k( 287) = ( 0.5000000 0.2886751 0.1877782), wk = 0.0030581 k( 288) = ( 0.5000000 0.2886751 0.1752596), wk = 0.0030581 k( 289) = ( 0.5000000 0.2886751 0.1627411), wk = 0.0030581 k( 290) = ( 0.5000000 0.2886751 0.1502226), wk = 0.0030581 k( 291) = ( 0.5000000 0.2886751 0.1377040), wk = 0.0030581 k( 292) = ( 0.5000000 0.2886751 0.1251855), wk = 0.0030581 k( 293) = ( 0.5000000 0.2886751 0.1126669), wk = 0.0030581 k( 294) = ( 0.5000000 0.2886751 0.1001484), wk = 0.0030581 k( 295) = ( 0.5000000 0.2886751 0.0876298), wk = 0.0030581 k( 296) = ( 0.5000000 0.2886751 0.0751113), wk = 0.0030581 k( 297) = ( 0.5000000 0.2886751 0.0625927), wk = 0.0030581 k( 298) = ( 0.5000000 0.2886751 0.0500742), wk = 0.0030581 k( 299) = ( 0.5000000 0.2886751 0.0375556), wk = 0.0030581 k( 300) = ( 0.5000000 0.2886751 0.0250371), wk = 0.0030581 k( 301) = ( 0.5000000 0.2886751 0.0125185), wk = 0.0030581 k( 302) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.5773503 0.0125185), wk = 0.0030581 k( 305) = ( 0.3333333 0.5773503 0.0250371), wk = 0.0030581 k( 306) = ( 0.3333333 0.5773503 0.0375556), wk = 0.0030581 k( 307) = ( 0.3333333 0.5773503 0.0500742), wk = 0.0030581 k( 308) = ( 0.3333333 0.5773503 0.0625927), wk = 0.0030581 k( 309) = ( 0.3333333 0.5773503 0.0751113), wk = 0.0030581 k( 310) = ( 0.3333333 0.5773503 0.0876298), wk = 0.0030581 k( 311) = ( 0.3333333 0.5773503 0.1001484), wk = 0.0030581 k( 312) = ( 0.3333333 0.5773503 0.1126669), wk = 0.0030581 k( 313) = ( 0.3333333 0.5773503 0.1251855), wk = 0.0030581 k( 314) = ( 0.3333333 0.5773503 0.1377040), wk = 0.0030581 k( 315) = ( 0.3333333 0.5773503 0.1502226), wk = 0.0030581 k( 316) = ( 0.3333333 0.5773503 0.1627411), wk = 0.0030581 k( 317) = ( 0.3333333 0.5773503 0.1752596), wk = 0.0030581 k( 318) = ( 0.3333333 0.5773503 0.1877782), wk = 0.0030581 k( 319) = ( 0.3333333 0.5773503 0.2002967), wk = 0.0030581 k( 320) = ( 0.3333333 0.5773503 0.2128153), wk = 0.0030581 k( 321) = ( 0.3333333 0.5773503 0.2253338), wk = 0.0030581 k( 322) = ( 0.3333333 0.5773503 0.2378524), wk = 0.0030581 k( 323) = ( 0.3333333 0.5773503 0.2503709), wk = 0.0030581 k( 324) = ( 0.3333333 0.5773503 0.2628895), wk = 0.0030581 k( 325) = ( 0.3333333 0.5773503 0.2754080), wk = 0.0030581 k( 326) = ( 0.3333333 0.5773503 0.2879266), wk = 0.0030581 k( 327) = ( 0.3333333 0.5773503 0.3004451), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0000000 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0000000 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0000000 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0000000 -0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0000000 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0000000 -0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0000000 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.0000000 -0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.0000000 0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.0000000 0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.0000000 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 0.0000000 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.0000000 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.0000000 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.0000000 -0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.0000000 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.0000000 0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.0000000 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.0384615 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.0512820 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.0769231 0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.1025641 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.1538462 0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.1794872 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.1923077 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.2051282 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.2564103 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.2820513 0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.2948718 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.3076923 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.3205128 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.2371795 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.2243590 0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.1858974 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.1602564 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1089744 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0448718 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0320513 0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 153) = ( 0.0111111 0.0000000 0.5000000), wk = 0.0030581 k( 154) = ( 0.0222222 0.0000000 0.5000000), wk = 0.0030581 k( 155) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0030581 k( 156) = ( 0.0444444 0.0000000 0.5000000), wk = 0.0030581 k( 157) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0030581 k( 158) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0030581 k( 159) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0030581 k( 160) = ( 0.0888889 0.0000000 0.5000000), wk = 0.0030581 k( 161) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030581 k( 162) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0030581 k( 163) = ( 0.1222222 0.0000000 0.5000000), wk = 0.0030581 k( 164) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0030581 k( 165) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0030581 k( 166) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0030581 k( 167) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0030581 k( 168) = ( 0.1777778 0.0000000 0.5000000), wk = 0.0030581 k( 169) = ( 0.1888889 0.0000000 0.5000000), wk = 0.0030581 k( 170) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030581 k( 171) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0030581 k( 172) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0030581 k( 173) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0030581 k( 174) = ( 0.2444444 0.0000000 0.5000000), wk = 0.0030581 k( 175) = ( 0.2555556 0.0000000 0.5000000), wk = 0.0030581 k( 176) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0030581 k( 177) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0030581 k( 178) = ( 0.2888889 0.0000000 0.5000000), wk = 0.0030581 k( 179) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030581 k( 180) = ( 0.3111111 0.0000000 0.5000000), wk = 0.0030581 k( 181) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0030581 k( 182) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0030581 k( 183) = ( 0.3444444 0.0000000 0.5000000), wk = 0.0030581 k( 184) = ( 0.3555556 0.0000000 0.5000000), wk = 0.0030581 k( 185) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0030581 k( 186) = ( 0.3777778 0.0000000 0.5000000), wk = 0.0030581 k( 187) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0030581 k( 188) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030581 k( 189) = ( 0.4111111 0.0000000 0.5000000), wk = 0.0030581 k( 190) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0030581 k( 191) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0030581 k( 194) = ( 0.4666667 0.0000000 0.5000000), wk = 0.0030581 k( 195) = ( 0.4777778 0.0000000 0.5000000), wk = 0.0030581 k( 196) = ( 0.4888889 0.0000000 0.5000000), wk = 0.0030581 k( 197) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 199) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030581 k( 200) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030581 k( 201) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030581 k( 202) = ( 0.4743590 0.0512820 0.5000000), wk = 0.0030581 k( 203) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030581 k( 204) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030581 k( 205) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030581 k( 206) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030581 k( 207) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030581 k( 208) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030581 k( 209) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030581 k( 210) = ( 0.4230769 0.1538462 0.5000000), wk = 0.0030581 k( 211) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030581 k( 212) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030581 k( 213) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030581 k( 214) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030581 k( 215) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030581 k( 216) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030581 k( 217) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030581 k( 218) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030581 k( 219) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030581 k( 220) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030581 k( 221) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030581 k( 222) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030581 k( 223) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030581 k( 224) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 226) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0030581 k( 227) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0030581 k( 228) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0030581 k( 229) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0030581 k( 230) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0030581 k( 231) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0030581 k( 232) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0030581 k( 233) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0030581 k( 234) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0030581 k( 235) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0030581 k( 236) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0030581 k( 237) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0030581 k( 238) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030581 k( 239) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0030581 k( 240) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0030581 k( 241) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0030581 k( 242) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0030581 k( 243) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0030581 k( 244) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0030581 k( 245) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0030581 k( 246) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0030581 k( 247) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0030581 k( 248) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0030581 k( 249) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0030581 k( 250) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0030581 k( 251) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030581 k( 252) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0030581 k( 253) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0030581 k( 254) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0030581 k( 255) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0030581 k( 256) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0030581 k( 257) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0030581 k( 258) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0030581 k( 259) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0030581 k( 260) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0030581 k( 261) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0030581 k( 262) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0030581 k( 263) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0030581 k( 264) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030581 k( 265) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0030581 k( 266) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0030581 k( 267) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0030581 k( 268) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0030581 k( 269) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0030581 k( 270) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0030581 k( 271) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0030581 k( 272) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0030581 k( 273) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0030581 k( 274) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0030581 k( 275) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0030581 k( 276) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030581 k( 280) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030581 k( 281) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030581 k( 282) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030581 k( 283) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030581 k( 284) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030581 k( 285) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030581 k( 286) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030581 k( 287) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030581 k( 288) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030581 k( 289) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030581 k( 290) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030581 k( 291) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030581 k( 292) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030581 k( 293) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030581 k( 294) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030581 k( 295) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030581 k( 296) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030581 k( 297) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030581 k( 298) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030581 k( 299) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030581 k( 300) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030581 k( 301) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030581 k( 302) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030581 k( 305) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030581 k( 306) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030581 k( 307) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030581 k( 308) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030581 k( 309) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030581 k( 310) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030581 k( 311) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030581 k( 312) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030581 k( 313) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030581 k( 314) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030581 k( 315) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030581 k( 316) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030581 k( 317) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030581 k( 318) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030581 k( 319) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 320) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030581 k( 321) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030581 k( 322) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030581 k( 323) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030581 k( 324) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030581 k( 325) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030581 k( 326) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030581 k( 327) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 Dense grid: 82765 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 39585 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 276, 32) NL pseudopotentials 0.32 Mb ( 138, 150) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2297) G-vector shells 0.01 Mb ( 965) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 276, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.15 Mb ( 150, 2, 32) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./MgxAlSix2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.5 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.3 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.8 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.7 secs Computing kpt #: 25 total cpu time spent up to now is 11.0 secs Computing kpt #: 26 total cpu time spent up to now is 11.2 secs Computing kpt #: 27 total cpu time spent up to now is 11.5 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.3 secs Computing kpt #: 31 total cpu time spent up to now is 12.6 secs Computing kpt #: 32 total cpu time spent up to now is 12.9 secs Computing kpt #: 33 total cpu time spent up to now is 13.1 secs Computing kpt #: 34 total cpu time spent up to now is 13.4 secs Computing kpt #: 35 total cpu time spent up to now is 13.6 secs Computing kpt #: 36 total cpu time spent up to now is 13.9 secs Computing kpt #: 37 total cpu time spent up to now is 14.2 secs Computing kpt #: 38 total cpu time spent up to now is 14.4 secs Computing kpt #: 39 total cpu time spent up to now is 14.7 secs Computing kpt #: 40 total cpu time spent up to now is 15.0 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.5 secs Computing kpt #: 43 total cpu time spent up to now is 15.7 secs Computing kpt #: 44 total cpu time spent up to now is 16.0 secs Computing kpt #: 45 total cpu time spent up to now is 16.3 secs Computing kpt #: 46 total cpu time spent up to now is 16.5 secs Computing kpt #: 47 total cpu time spent up to now is 16.8 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.3 secs Computing kpt #: 50 total cpu time spent up to now is 17.5 secs Computing kpt #: 51 total cpu time spent up to now is 17.8 secs Computing kpt #: 52 total cpu time spent up to now is 18.1 secs Computing kpt #: 53 total cpu time spent up to now is 18.3 secs Computing kpt #: 54 total cpu time spent up to now is 18.6 secs Computing kpt #: 55 total cpu time spent up to now is 18.8 secs Computing kpt #: 56 total cpu time spent up to now is 19.1 secs Computing kpt #: 57 total cpu time spent up to now is 19.4 secs Computing kpt #: 58 total cpu time spent up to now is 19.6 secs Computing kpt #: 59 total cpu time spent up to now is 19.9 secs Computing kpt #: 60 total cpu time spent up to now is 20.2 secs Computing kpt #: 61 total cpu time spent up to now is 20.5 secs Computing kpt #: 62 total cpu time spent up to now is 20.7 secs Computing kpt #: 63 total cpu time spent up to now is 21.0 secs Computing kpt #: 64 total cpu time spent up to now is 21.3 secs Computing kpt #: 65 total cpu time spent up to now is 21.6 secs Computing kpt #: 66 total cpu time spent up to now is 21.9 secs Computing kpt #: 67 total cpu time spent up to now is 22.1 secs Computing kpt #: 68 total cpu time spent up to now is 22.4 secs Computing kpt #: 69 total cpu time spent up to now is 22.7 secs Computing kpt #: 70 total cpu time spent up to now is 22.9 secs Computing kpt #: 71 total cpu time spent up to now is 23.2 secs Computing kpt #: 72 total cpu time spent up to now is 23.5 secs Computing kpt #: 73 total cpu time spent up to now is 23.9 secs Computing kpt #: 74 total cpu time spent up to now is 24.2 secs Computing kpt #: 75 total cpu time spent up to now is 24.5 secs Computing kpt #: 76 total cpu time spent up to now is 24.9 secs Computing kpt #: 77 total cpu time spent up to now is 25.2 secs Computing kpt #: 78 total cpu time spent up to now is 25.6 secs Computing kpt #: 79 total cpu time spent up to now is 25.9 secs Computing kpt #: 80 total cpu time spent up to now is 26.2 secs Computing kpt #: 81 total cpu time spent up to now is 26.5 secs Computing kpt #: 82 total cpu time spent up to now is 26.7 secs Computing kpt #: 83 total cpu time spent up to now is 27.0 secs Computing kpt #: 84 total cpu time spent up to now is 27.3 secs Computing kpt #: 85 total cpu time spent up to now is 27.6 secs Computing kpt #: 86 total cpu time spent up to now is 27.9 secs Computing kpt #: 87 total cpu time spent up to now is 28.2 secs Computing kpt #: 88 total cpu time spent up to now is 28.5 secs Computing kpt #: 89 total cpu time spent up to now is 28.8 secs Computing kpt #: 90 total cpu time spent up to now is 29.1 secs Computing kpt #: 91 total cpu time spent up to now is 29.3 secs Computing kpt #: 92 total cpu time spent up to now is 29.6 secs Computing kpt #: 93 total cpu time spent up to now is 29.9 secs Computing kpt #: 94 total cpu time spent up to now is 30.2 secs Computing kpt #: 95 total cpu time spent up to now is 30.4 secs Computing kpt #: 96 total cpu time spent up to now is 30.7 secs Computing kpt #: 97 total cpu time spent up to now is 31.0 secs Computing kpt #: 98 total cpu time spent up to now is 31.2 secs Computing kpt #: 99 total cpu time spent up to now is 31.5 secs Computing kpt #: 100 total cpu time spent up to now is 31.7 secs Computing kpt #: 101 total cpu time spent up to now is 32.0 secs Computing kpt #: 102 total cpu time spent up to now is 32.3 secs Computing kpt #: 103 total cpu time spent up to now is 32.5 secs Computing kpt #: 104 total cpu time spent up to now is 32.8 secs Computing kpt #: 105 total cpu time spent up to now is 33.0 secs Computing kpt #: 106 total cpu time spent up to now is 33.3 secs Computing kpt #: 107 total cpu time spent up to now is 33.6 secs Computing kpt #: 108 total cpu time spent up to now is 33.8 secs Computing kpt #: 109 total cpu time spent up to now is 34.2 secs Computing kpt #: 110 total cpu time spent up to now is 34.5 secs Computing kpt #: 111 total cpu time spent up to now is 34.8 secs Computing kpt #: 112 total cpu time spent up to now is 35.1 secs Computing kpt #: 113 total cpu time spent up to now is 35.4 secs Computing kpt #: 114 total cpu time spent up to now is 35.8 secs Computing kpt #: 115 total cpu time spent up to now is 36.1 secs Computing kpt #: 116 total cpu time spent up to now is 36.5 secs Computing kpt #: 117 total cpu time spent up to now is 36.9 secs Computing kpt #: 118 total cpu time spent up to now is 37.2 secs Computing kpt #: 119 total cpu time spent up to now is 37.5 secs Computing kpt #: 120 total cpu time spent up to now is 37.8 secs Computing kpt #: 121 total cpu time spent up to now is 38.1 secs Computing kpt #: 122 total cpu time spent up to now is 38.3 secs Computing kpt #: 123 total cpu time spent up to now is 38.6 secs Computing kpt #: 124 total cpu time spent up to now is 38.9 secs Computing kpt #: 125 total cpu time spent up to now is 39.3 secs Computing kpt #: 126 total cpu time spent up to now is 39.6 secs Computing kpt #: 127 total cpu time spent up to now is 39.9 secs Computing kpt #: 128 total cpu time spent up to now is 40.2 secs Computing kpt #: 129 total cpu time spent up to now is 40.5 secs Computing kpt #: 130 total cpu time spent up to now is 40.9 secs Computing kpt #: 131 total cpu time spent up to now is 41.2 secs Computing kpt #: 132 total cpu time spent up to now is 41.5 secs Computing kpt #: 133 total cpu time spent up to now is 41.9 secs Computing kpt #: 134 total cpu time spent up to now is 42.2 secs Computing kpt #: 135 total cpu time spent up to now is 42.5 secs Computing kpt #: 136 total cpu time spent up to now is 42.8 secs Computing kpt #: 137 total cpu time spent up to now is 43.1 secs Computing kpt #: 138 total cpu time spent up to now is 43.3 secs Computing kpt #: 139 total cpu time spent up to now is 43.6 secs Computing kpt #: 140 total cpu time spent up to now is 43.9 secs Computing kpt #: 141 total cpu time spent up to now is 44.2 secs Computing kpt #: 142 total cpu time spent up to now is 44.4 secs Computing kpt #: 143 total cpu time spent up to now is 44.7 secs Computing kpt #: 144 total cpu time spent up to now is 45.0 secs Computing kpt #: 145 total cpu time spent up to now is 45.3 secs Computing kpt #: 146 total cpu time spent up to now is 45.7 secs Computing kpt #: 147 total cpu time spent up to now is 46.0 secs Computing kpt #: 148 total cpu time spent up to now is 46.4 secs Computing kpt #: 149 total cpu time spent up to now is 46.7 secs Computing kpt #: 150 total cpu time spent up to now is 47.1 secs Computing kpt #: 151 total cpu time spent up to now is 47.3 secs Computing kpt #: 152 total cpu time spent up to now is 47.6 secs Computing kpt #: 153 total cpu time spent up to now is 47.9 secs Computing kpt #: 154 total cpu time spent up to now is 48.2 secs Computing kpt #: 155 total cpu time spent up to now is 48.6 secs Computing kpt #: 156 total cpu time spent up to now is 49.0 secs Computing kpt #: 157 total cpu time spent up to now is 49.5 secs Computing kpt #: 158 total cpu time spent up to now is 49.8 secs Computing kpt #: 159 total cpu time spent up to now is 50.2 secs Computing kpt #: 160 total cpu time spent up to now is 50.6 secs Computing kpt #: 161 total cpu time spent up to now is 50.9 secs Computing kpt #: 162 total cpu time spent up to now is 51.3 secs Computing kpt #: 163 total cpu time spent up to now is 51.6 secs Computing kpt #: 164 total cpu time spent up to now is 52.0 secs Computing kpt #: 165 total cpu time spent up to now is 52.4 secs Computing kpt #: 166 total cpu time spent up to now is 52.8 secs Computing kpt #: 167 total cpu time spent up to now is 53.2 secs Computing kpt #: 168 total cpu time spent up to now is 53.6 secs Computing kpt #: 169 total cpu time spent up to now is 54.0 secs Computing kpt #: 170 total cpu time spent up to now is 54.3 secs Computing kpt #: 171 total cpu time spent up to now is 54.6 secs Computing kpt #: 172 total cpu time spent up to now is 55.0 secs Computing kpt #: 173 total cpu time spent up to now is 55.3 secs Computing kpt #: 174 total cpu time spent up to now is 55.5 secs Computing kpt #: 175 total cpu time spent up to now is 55.8 secs Computing kpt #: 176 total cpu time spent up to now is 56.0 secs Computing kpt #: 177 total cpu time spent up to now is 56.3 secs Computing kpt #: 178 total cpu time spent up to now is 56.5 secs Computing kpt #: 179 total cpu time spent up to now is 56.7 secs Computing kpt #: 180 total cpu time spent up to now is 57.0 secs Computing kpt #: 181 total cpu time spent up to now is 57.2 secs Computing kpt #: 182 total cpu time spent up to now is 57.4 secs Computing kpt #: 183 total cpu time spent up to now is 57.6 secs Computing kpt #: 184 total cpu time spent up to now is 57.9 secs Computing kpt #: 185 total cpu time spent up to now is 58.1 secs Computing kpt #: 186 total cpu time spent up to now is 58.3 secs Computing kpt #: 187 total cpu time spent up to now is 58.5 secs Computing kpt #: 188 total cpu time spent up to now is 58.7 secs Computing kpt #: 189 total cpu time spent up to now is 59.0 secs Computing kpt #: 190 total cpu time spent up to now is 59.2 secs Computing kpt #: 191 total cpu time spent up to now is 59.4 secs Computing kpt #: 192 total cpu time spent up to now is 59.6 secs Computing kpt #: 193 total cpu time spent up to now is 59.8 secs Computing kpt #: 194 total cpu time spent up to now is 60.0 secs Computing kpt #: 195 total cpu time spent up to now is 60.3 secs Computing kpt #: 196 total cpu time spent up to now is 60.5 secs Computing kpt #: 197 total cpu time spent up to now is 60.7 secs Computing kpt #: 198 total cpu time spent up to now is 60.9 secs Computing kpt #: 199 total cpu time spent up to now is 61.1 secs Computing kpt #: 200 total cpu time spent up to now is 61.3 secs Computing kpt #: 201 total cpu time spent up to now is 61.6 secs Computing kpt #: 202 total cpu time spent up to now is 61.8 secs Computing kpt #: 203 total cpu time spent up to now is 62.0 secs Computing kpt #: 204 total cpu time spent up to now is 62.2 secs Computing kpt #: 205 total cpu time spent up to now is 62.5 secs Computing kpt #: 206 total cpu time spent up to now is 62.7 secs Computing kpt #: 207 total cpu time spent up to now is 62.9 secs Computing kpt #: 208 total cpu time spent up to now is 63.1 secs Computing kpt #: 209 total cpu time spent up to now is 63.4 secs Computing kpt #: 210 total cpu time spent up to now is 63.6 secs Computing kpt #: 211 total cpu time spent up to now is 63.9 secs Computing kpt #: 212 total cpu time spent up to now is 64.1 secs Computing kpt #: 213 total cpu time spent up to now is 64.4 secs Computing kpt #: 214 total cpu time spent up to now is 64.7 secs Computing kpt #: 215 total cpu time spent up to now is 64.9 secs Computing kpt #: 216 total cpu time spent up to now is 65.2 secs Computing kpt #: 217 total cpu time spent up to now is 65.4 secs Computing kpt #: 218 total cpu time spent up to now is 65.7 secs Computing kpt #: 219 total cpu time spent up to now is 65.9 secs Computing kpt #: 220 total cpu time spent up to now is 66.1 secs Computing kpt #: 221 total cpu time spent up to now is 66.3 secs Computing kpt #: 222 total cpu time spent up to now is 66.6 secs Computing kpt #: 223 total cpu time spent up to now is 66.8 secs Computing kpt #: 224 total cpu time spent up to now is 67.0 secs Computing kpt #: 225 total cpu time spent up to now is 67.2 secs Computing kpt #: 226 total cpu time spent up to now is 67.4 secs Computing kpt #: 227 total cpu time spent up to now is 67.7 secs Computing kpt #: 228 total cpu time spent up to now is 67.9 secs Computing kpt #: 229 total cpu time spent up to now is 68.1 secs Computing kpt #: 230 total cpu time spent up to now is 68.3 secs Computing kpt #: 231 total cpu time spent up to now is 68.6 secs Computing kpt #: 232 total cpu time spent up to now is 68.8 secs Computing kpt #: 233 total cpu time spent up to now is 69.0 secs Computing kpt #: 234 total cpu time spent up to now is 69.3 secs Computing kpt #: 235 total cpu time spent up to now is 69.5 secs Computing kpt #: 236 total cpu time spent up to now is 69.8 secs Computing kpt #: 237 total cpu time spent up to now is 70.0 secs Computing kpt #: 238 total cpu time spent up to now is 70.3 secs Computing kpt #: 239 total cpu time spent up to now is 70.5 secs Computing kpt #: 240 total cpu time spent up to now is 70.8 secs Computing kpt #: 241 total cpu time spent up to now is 71.1 secs Computing kpt #: 242 total cpu time spent up to now is 71.3 secs Computing kpt #: 243 total cpu time spent up to now is 71.6 secs Computing kpt #: 244 total cpu time spent up to now is 71.9 secs Computing kpt #: 245 total cpu time spent up to now is 72.4 secs Computing kpt #: 246 total cpu time spent up to now is 72.8 secs Computing kpt #: 247 total cpu time spent up to now is 73.1 secs Computing kpt #: 248 total cpu time spent up to now is 73.4 secs Computing kpt #: 249 total cpu time spent up to now is 73.7 secs Computing kpt #: 250 total cpu time spent up to now is 73.9 secs Computing kpt #: 251 total cpu time spent up to now is 74.2 secs Computing kpt #: 252 total cpu time spent up to now is 74.5 secs Computing kpt #: 253 total cpu time spent up to now is 74.7 secs Computing kpt #: 254 total cpu time spent up to now is 75.0 secs Computing kpt #: 255 total cpu time spent up to now is 75.2 secs Computing kpt #: 256 total cpu time spent up to now is 75.5 secs Computing kpt #: 257 total cpu time spent up to now is 75.8 secs Computing kpt #: 258 total cpu time spent up to now is 76.0 secs Computing kpt #: 259 total cpu time spent up to now is 76.3 secs Computing kpt #: 260 total cpu time spent up to now is 76.5 secs Computing kpt #: 261 total cpu time spent up to now is 76.8 secs Computing kpt #: 262 total cpu time spent up to now is 77.1 secs Computing kpt #: 263 total cpu time spent up to now is 77.3 secs Computing kpt #: 264 total cpu time spent up to now is 77.6 secs Computing kpt #: 265 total cpu time spent up to now is 77.9 secs Computing kpt #: 266 total cpu time spent up to now is 78.2 secs Computing kpt #: 267 total cpu time spent up to now is 78.5 secs Computing kpt #: 268 total cpu time spent up to now is 78.8 secs Computing kpt #: 269 total cpu time spent up to now is 79.1 secs Computing kpt #: 270 total cpu time spent up to now is 79.5 secs Computing kpt #: 271 total cpu time spent up to now is 79.8 secs Computing kpt #: 272 total cpu time spent up to now is 80.2 secs Computing kpt #: 273 total cpu time spent up to now is 80.6 secs Computing kpt #: 274 total cpu time spent up to now is 81.0 secs Computing kpt #: 275 total cpu time spent up to now is 81.3 secs Computing kpt #: 276 total cpu time spent up to now is 81.5 secs Computing kpt #: 277 total cpu time spent up to now is 81.8 secs Computing kpt #: 278 total cpu time spent up to now is 82.0 secs Computing kpt #: 279 total cpu time spent up to now is 82.2 secs Computing kpt #: 280 total cpu time spent up to now is 82.5 secs Computing kpt #: 281 total cpu time spent up to now is 82.7 secs Computing kpt #: 282 total cpu time spent up to now is 82.9 secs Computing kpt #: 283 total cpu time spent up to now is 83.1 secs Computing kpt #: 284 total cpu time spent up to now is 83.3 secs Computing kpt #: 285 total cpu time spent up to now is 83.6 secs Computing kpt #: 286 total cpu time spent up to now is 83.8 secs Computing kpt #: 287 total cpu time spent up to now is 84.0 secs Computing kpt #: 288 total cpu time spent up to now is 84.3 secs Computing kpt #: 289 total cpu time spent up to now is 84.5 secs Computing kpt #: 290 total cpu time spent up to now is 84.7 secs Computing kpt #: 291 total cpu time spent up to now is 85.0 secs Computing kpt #: 292 total cpu time spent up to now is 85.3 secs Computing kpt #: 293 total cpu time spent up to now is 85.6 secs Computing kpt #: 294 total cpu time spent up to now is 85.9 secs Computing kpt #: 295 total cpu time spent up to now is 86.1 secs Computing kpt #: 296 total cpu time spent up to now is 86.4 secs Computing kpt #: 297 total cpu time spent up to now is 86.7 secs Computing kpt #: 298 total cpu time spent up to now is 86.9 secs Computing kpt #: 299 total cpu time spent up to now is 87.2 secs Computing kpt #: 300 total cpu time spent up to now is 87.4 secs Computing kpt #: 301 total cpu time spent up to now is 87.7 secs Computing kpt #: 302 total cpu time spent up to now is 87.9 secs Computing kpt #: 303 total cpu time spent up to now is 88.3 secs Computing kpt #: 304 total cpu time spent up to now is 88.6 secs Computing kpt #: 305 total cpu time spent up to now is 88.9 secs Computing kpt #: 306 total cpu time spent up to now is 89.3 secs Computing kpt #: 307 total cpu time spent up to now is 89.6 secs Computing kpt #: 308 total cpu time spent up to now is 89.9 secs Computing kpt #: 309 total cpu time spent up to now is 90.3 secs Computing kpt #: 310 total cpu time spent up to now is 90.6 secs Computing kpt #: 311 total cpu time spent up to now is 90.9 secs Computing kpt #: 312 total cpu time spent up to now is 91.2 secs Computing kpt #: 313 total cpu time spent up to now is 91.6 secs Computing kpt #: 314 total cpu time spent up to now is 91.9 secs Computing kpt #: 315 total cpu time spent up to now is 92.2 secs Computing kpt #: 316 total cpu time spent up to now is 92.5 secs Computing kpt #: 317 total cpu time spent up to now is 92.7 secs Computing kpt #: 318 total cpu time spent up to now is 93.0 secs Computing kpt #: 319 total cpu time spent up to now is 93.2 secs Computing kpt #: 320 total cpu time spent up to now is 93.4 secs Computing kpt #: 321 total cpu time spent up to now is 93.7 secs Computing kpt #: 322 total cpu time spent up to now is 93.9 secs Computing kpt #: 323 total cpu time spent up to now is 94.1 secs Computing kpt #: 324 total cpu time spent up to now is 94.4 secs Computing kpt #: 325 total cpu time spent up to now is 94.6 secs Computing kpt #: 326 total cpu time spent up to now is 94.8 secs Computing kpt #: 327 total cpu time spent up to now is 95.0 secs ethr = 4.17E-08, avg # of iterations = 19.6 total cpu time spent up to now is 95.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3333 -4.3333 -2.0954 -2.0954 0.4890 0.4890 5.4967 5.4967 5.5213 5.5213 6.7874 6.7874 6.9377 6.9377 6.9630 6.9630 7.8775 7.8775 9.0322 9.0322 9.0460 9.0460 9.1993 9.1993 k = 0.0111 0.0064-0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3320 -4.3320 -2.0942 -2.0942 0.4903 0.4903 5.4835 5.4835 5.5121 5.5121 6.7935 6.7935 6.9313 6.9313 6.9580 6.9580 7.8865 7.8865 9.0301 9.0301 9.0465 9.0465 9.2007 9.2007 k = 0.0222 0.0128-0.0000 ( 4967 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3280 -4.3280 -2.0906 -2.0906 0.4943 0.4943 5.4339 5.4339 5.4967 5.4967 6.8088 6.8088 6.9066 6.9066 6.9498 6.9498 7.9132 7.9132 9.0171 9.0171 9.0549 9.0549 9.2049 9.2049 k = 0.0333 0.0192-0.0000 ( 4951 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3213 -4.3213 -2.0847 -2.0847 0.5010 0.5010 5.3513 5.3513 5.4775 5.4775 6.8180 6.8180 6.8708 6.8708 6.9423 6.9423 7.9561 7.9561 8.9943 8.9943 9.0726 9.0726 9.2118 9.2118 k = 0.0444 0.0257-0.0000 ( 4953 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3120 -4.3120 -2.0765 -2.0765 0.5104 0.5104 5.2446 5.2446 5.4527 5.4527 6.7717 6.7717 6.8713 6.8713 6.9336 6.9336 8.0124 8.0124 8.9663 8.9663 9.0983 9.0983 9.2213 9.2213 k = 0.0556 0.0321-0.0000 ( 4961 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3000 -4.3000 -2.0659 -2.0659 0.5225 0.5225 5.1202 5.1202 5.4222 5.4222 6.6894 6.6894 6.8867 6.8867 6.9236 6.9236 8.0767 8.0767 8.9387 8.9387 9.1318 9.1318 9.2333 9.2333 k = 0.0667 0.0385-0.0000 ( 4969 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2854 -4.2854 -2.0530 -2.0530 0.5372 0.5372 4.9830 4.9830 5.3866 5.3866 6.5907 6.5907 6.8930 6.8930 6.9160 6.9160 8.1406 8.1406 8.9192 8.9192 9.1733 9.1733 9.2477 9.2477 k = 0.0778 0.0449-0.0000 ( 4965 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2682 -4.2682 -2.0377 -2.0377 0.5546 0.5546 4.8364 4.8364 5.3465 5.3465 6.4799 6.4799 6.8816 6.8816 6.9161 6.9161 8.1923 8.1923 8.9183 8.9183 9.2224 9.2224 9.2646 9.2646 k = 0.0889 0.0513-0.0000 ( 4969 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2483 -4.2483 -2.0202 -2.0202 0.5747 0.5747 4.6831 4.6831 5.3027 5.3027 6.3596 6.3596 6.8614 6.8614 6.9143 6.9143 8.2197 8.2197 8.9464 8.9464 9.2781 9.2781 9.2846 9.2846 k = 0.1000 0.0577-0.0000 ( 4965 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2258 -4.2258 -2.0005 -2.0005 0.5973 0.5973 4.5249 4.5249 5.2557 5.2557 6.2315 6.2315 6.8367 6.8367 6.9062 6.9062 8.2169 8.2169 9.0072 9.0072 9.3047 9.3047 9.3426 9.3426 k = 0.1111 0.0642-0.0000 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2006 -4.2006 -1.9785 -1.9785 0.6227 0.6227 4.3634 4.3634 5.2063 5.2063 6.0972 6.0972 6.8083 6.8083 6.8909 6.8909 8.1871 8.1871 9.0937 9.0937 9.3282 9.3282 9.4116 9.4116 k = 0.1222 0.0706-0.0000 ( 4964 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.1729 -4.1729 -1.9543 -1.9543 0.6506 0.6506 4.1995 4.1995 5.1549 5.1549 5.9581 5.9581 6.7768 6.7768 6.8684 6.8684 8.1383 8.1383 9.1901 9.1901 9.3535 9.3535 9.4849 9.4849 k = 0.1333 0.0770-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -4.1426 -4.1426 -1.9279 -1.9279 0.6812 0.6812 4.0342 4.0342 5.1021 5.1021 5.8152 5.8152 6.7425 6.7425 6.8384 6.8384 8.0775 8.0775 9.2692 9.2692 9.3811 9.3811 9.5602 9.5602 k = 0.1444 0.0834-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -4.1097 -4.1097 -1.8995 -1.8995 0.7143 0.7143 3.8681 3.8681 5.0484 5.0484 5.6693 5.6693 6.7058 6.7058 6.8007 6.8007 8.0097 8.0097 9.2947 9.2947 9.4140 9.4140 9.6341 9.6341 k = 0.1556 0.0898-0.0000 ( 4974 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -4.0743 -4.0743 -1.8691 -1.8691 0.7501 0.7501 3.7019 3.7019 4.9942 4.9942 5.5212 5.5212 6.6671 6.6671 6.7552 6.7552 7.9382 7.9382 9.2675 9.2675 9.4493 9.4493 9.7016 9.7016 k = 0.1667 0.0962-0.0000 ( 4968 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -4.0363 -4.0363 -1.8366 -1.8366 0.7883 0.7883 3.5360 3.5360 4.9397 4.9397 5.3714 5.3714 6.6268 6.6268 6.7019 6.7019 7.8649 7.8649 9.2162 9.2162 9.4850 9.4850 9.7565 9.7565 k = 0.1778 0.1026-0.0000 ( 4958 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.9958 -3.9958 -1.8023 -1.8023 0.8291 0.8291 3.3708 3.3708 4.8855 4.8855 5.2206 5.2206 6.5850 6.5850 6.6409 6.6409 7.7913 7.7913 9.1575 9.1575 9.5216 9.5216 9.7926 9.7926 k = 0.1889 0.1091-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.9528 -3.9528 -1.7662 -1.7662 0.8724 0.8724 3.2067 3.2067 4.8316 4.8316 5.0691 5.0691 6.5412 6.5412 6.5732 6.5732 7.7180 7.7180 9.0985 9.0985 9.5588 9.5588 9.8078 9.8078 k = 0.2000 0.1155-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.9074 -3.9074 -1.7284 -1.7284 0.9181 0.9181 3.0442 3.0442 4.7783 4.7783 4.9174 4.9174 6.4862 6.4862 6.5088 6.5088 7.6455 7.6455 9.0422 9.0422 9.5948 9.5948 9.8042 9.8042 k = 0.2111 0.1219-0.0000 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.8595 -3.8595 -1.6890 -1.6890 0.9663 0.9663 2.8835 2.8835 4.7257 4.7257 4.7659 4.7659 6.4064 6.4064 6.4617 6.4617 7.5742 7.5742 8.9904 8.9904 9.6243 9.6243 9.7866 9.7866 k = 0.2222 0.1283-0.0000 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.8093 -3.8093 -1.6482 -1.6482 1.0167 1.0167 2.7250 2.7250 4.6141 4.6141 4.6749 4.6749 6.3165 6.3165 6.4182 6.4182 7.5041 7.5041 8.9438 8.9438 9.6333 9.6333 9.7597 9.7597 k = 0.2333 0.1347-0.0000 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4546 -36.4546 -36.4500 -36.4500 -3.7567 -3.7567 -1.6061 -1.6061 1.0693 1.0693 2.5690 2.5690 4.4636 4.4636 4.6247 4.6247 6.2200 6.2200 6.3757 6.3757 7.4355 7.4355 8.9026 8.9026 9.6072 9.6072 9.7268 9.7268 k = 0.2444 0.1411-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.7018 -3.7018 -1.5630 -1.5630 1.1241 1.1241 2.4161 2.4161 4.3140 4.3140 4.5759 4.5759 6.1180 6.1180 6.3340 6.3340 7.3685 7.3685 8.8668 8.8668 9.5588 9.5588 9.6902 9.6902 k = 0.2556 0.1475-0.0000 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.6447 -3.6447 -1.5191 -1.5191 1.1807 1.1807 2.2668 2.2668 4.1655 4.1655 4.5286 4.5286 6.0112 6.0112 6.2931 6.2931 7.3031 7.3031 8.8362 8.8362 9.5036 9.5036 9.6517 9.6517 k = 0.2667 0.1540-0.0000 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.5853 -3.5853 -1.4747 -1.4747 1.2388 1.2388 2.1217 2.1217 4.0184 4.0184 4.4829 4.4829 5.9003 5.9003 6.2532 6.2532 7.2396 7.2396 8.8103 8.8103 9.4477 9.4477 9.6123 9.6123 k = 0.2778 0.1604-0.0000 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.5239 -3.5239 -1.4300 -1.4300 1.2976 1.2976 1.9819 1.9819 3.8730 3.8730 4.4388 4.4388 5.7861 5.7861 6.2145 6.2145 7.1781 7.1781 8.7886 8.7886 9.3932 9.3932 9.5728 9.5728 k = 0.2889 0.1668-0.0000 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.4604 -3.4604 -1.3857 -1.3857 1.3555 1.3555 1.8495 1.8495 3.7296 3.7296 4.3965 4.3965 5.6691 5.6691 6.1770 6.1770 7.1187 7.1187 8.7705 8.7705 9.3409 9.3409 9.5337 9.5337 k = 0.3000 0.1732-0.0000 ( 4938 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.3950 -3.3950 -1.3420 -1.3420 1.4069 1.4069 1.7305 1.7305 3.5883 3.5883 4.3561 4.3561 5.5500 5.5500 6.1409 6.1409 7.0617 7.0617 8.7555 8.7555 9.2914 9.2914 9.4955 9.4955 k = 0.3111 0.1796-0.0000 ( 4934 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.3277 -3.3277 -1.2995 -1.2995 1.4308 1.4308 1.6465 1.6465 3.4496 3.4496 4.3175 4.3175 5.4292 5.4292 6.1063 6.1063 7.0071 7.0071 8.7430 8.7430 9.2449 9.2449 9.4585 9.4585 k = 0.3222 0.1860-0.0000 ( 4930 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.2588 -3.2588 -1.2591 -1.2591 1.3852 1.3852 1.6397 1.6397 3.3137 3.3137 4.2809 4.2809 5.3074 5.3074 6.0733 6.0733 6.9552 6.9552 8.7325 8.7325 9.2016 9.2016 9.4229 9.4229 k = 0.3333 0.1925-0.0000 ( 4926 PWs) bands (ev): -69.7999 -69.7999 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.1883 -3.1883 -1.2213 -1.2213 1.2948 1.2948 1.6863 1.6863 3.1811 3.1811 4.2464 4.2464 5.1850 5.1850 6.0420 6.0420 6.9060 6.9060 8.7234 8.7234 9.1617 9.1617 9.3888 9.3888 k = 0.3444 0.1989-0.0000 ( 4926 PWs) bands (ev): -69.7999 -69.7999 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.1164 -3.1164 -1.1872 -1.1872 1.1974 1.1974 1.7489 1.7489 3.0524 3.0524 4.2138 4.2138 5.0626 5.0626 6.0124 6.0124 6.8597 6.8597 8.7153 8.7153 9.1253 9.1253 9.3566 9.3566 k = 0.3556 0.2053-0.0000 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -3.0434 -3.0434 -1.1577 -1.1577 1.1042 1.1042 1.8164 1.8164 2.9283 2.9283 4.1834 4.1834 4.9405 4.9405 5.9846 5.9846 6.8163 6.8163 8.7078 8.7078 9.0924 9.0924 9.3262 9.3262 k = 0.3667 0.2117-0.0000 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.9696 -2.9696 -1.1338 -1.1338 1.0192 1.0192 1.8851 1.8851 2.8101 2.8101 4.1551 4.1551 4.8192 4.8192 5.9586 5.9586 6.7759 6.7759 8.7007 8.7007 9.0630 9.0630 9.2977 9.2977 k = 0.3778 0.2181-0.0000 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.8952 -2.8952 -1.1167 -1.1167 0.9444 0.9444 1.9520 1.9520 2.6999 2.6999 4.1289 4.1289 4.6992 4.6992 5.9346 5.9346 6.7386 6.7386 8.6936 8.6936 9.0373 9.0373 9.2714 9.2714 k = 0.3889 0.2245-0.0000 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.8207 -2.8207 -1.1071 -1.1071 0.8812 0.8812 2.0129 2.0129 2.6017 2.6017 4.1050 4.1050 4.5811 4.5811 5.9125 5.9125 6.7044 6.7044 8.6864 8.6864 9.0150 9.0150 9.2471 9.2471 k = 0.4000 0.2309-0.0000 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.7466 -2.7466 -1.1056 -1.1056 0.8303 0.8303 2.0598 2.0598 2.5232 2.5232 4.0833 4.0833 4.4655 4.4655 5.8925 5.8925 6.6734 6.6734 8.6792 8.6792 8.9959 8.9959 9.2250 9.2250 k = 0.4111 0.2374-0.0000 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.6737 -2.6737 -1.1124 -1.1124 0.7921 0.7921 2.0792 2.0792 2.4782 2.4782 4.0638 4.0638 4.3530 4.3530 5.8744 5.8744 6.6455 6.6455 8.6719 8.6719 8.9800 8.9800 9.2052 9.2052 k = 0.4222 0.2438-0.0000 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.6027 -2.6027 -1.1269 -1.1269 0.7662 0.7662 2.0608 2.0608 2.4769 2.4769 4.0465 4.0465 4.2447 4.2447 5.8584 5.8584 6.6209 6.6209 8.6648 8.6648 8.9669 8.9669 9.1876 9.1876 k = 0.4333 0.2502-0.0000 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.5348 -2.5348 -1.1480 -1.1480 0.7514 0.7514 2.0131 2.0131 2.5107 2.5107 4.0315 4.0315 4.1416 4.1416 5.8445 5.8445 6.5996 6.5996 8.6580 8.6580 8.9563 8.9563 9.1723 9.1723 k = 0.4444 0.2566-0.0000 ( 4964 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.4714 -2.4714 -1.1737 -1.1737 0.7460 0.7460 1.9536 1.9536 2.5620 2.5620 4.0188 4.0188 4.0455 4.0455 5.8327 5.8327 6.5815 6.5815 8.6518 8.6518 8.9479 8.9479 9.1593 9.1593 k = 0.4556 0.2630-0.0000 ( 4958 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.4144 -2.4144 -1.2015 -1.2015 0.7477 0.7477 1.8944 1.8944 2.6182 2.6182 3.9585 3.9585 4.0085 4.0085 5.8230 5.8230 6.5667 6.5667 8.6463 8.6463 8.9415 8.9415 9.1486 9.1486 k = 0.4667 0.2694-0.0000 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.3661 -2.3661 -1.2283 -1.2283 0.7535 0.7535 1.8423 1.8423 2.6716 2.6716 3.8837 3.8837 4.0004 4.0004 5.8155 5.8155 6.5551 6.5551 8.6419 8.6419 8.9368 8.9368 9.1403 9.1403 k = 0.4778 0.2758-0.0000 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.3288 -2.3288 -1.2508 -1.2508 0.7606 0.7606 1.8018 1.8018 2.7158 2.7158 3.8252 3.8252 3.9946 3.9946 5.8101 5.8101 6.5469 6.5469 8.6386 8.6386 8.9335 8.9335 9.1344 9.1344 k = 0.4889 0.2823-0.0000 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.3051 -2.3051 -1.2659 -1.2659 0.7662 0.7662 1.7761 1.7761 2.7453 2.7453 3.7874 3.7874 3.9911 3.9911 5.8069 5.8069 6.5419 6.5419 8.6366 8.6366 8.9316 8.9316 9.1308 9.1308 k = 0.5000 0.2887-0.0000 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2970 -2.2970 -1.2712 -1.2712 0.7683 0.7683 1.7673 1.7673 2.7558 2.7558 3.7743 3.7743 3.9899 3.9899 5.8058 5.8058 6.5403 6.5403 8.6359 8.6359 8.9310 8.9310 9.1296 9.1296 k = 0.5000 0.2887-0.0000 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2970 -2.2970 -1.2712 -1.2712 0.7683 0.7683 1.7673 1.7673 2.7558 2.7558 3.7743 3.7743 3.9899 3.9899 5.8058 5.8058 6.5403 6.5403 8.6359 8.6359 8.9310 8.9310 9.1296 9.1296 k = 0.4936 0.2998-0.0000 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2958 -2.2958 -1.2709 -1.2709 0.7696 0.7696 1.7680 1.7680 2.7571 2.7571 3.7657 3.7657 3.9857 3.9857 5.7933 5.7933 6.5567 6.5567 8.6512 8.6512 8.8591 8.8591 9.1983 9.1983 k = 0.4872 0.3109-0.0000 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2920 -2.2920 -1.2698 -1.2698 0.7737 0.7737 1.7700 1.7700 2.7609 2.7609 3.7384 3.7384 3.9755 3.9755 5.7566 5.7566 6.6048 6.6048 8.6963 8.6963 8.7327 8.7327 9.3155 9.3155 k = 0.4808 0.3220-0.0000 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2857 -2.2857 -1.2681 -1.2681 0.7804 0.7804 1.7734 1.7734 2.7674 2.7674 3.6899 3.6899 3.9645 3.9645 5.6980 5.6980 6.6817 6.6817 8.5954 8.5954 8.7696 8.7696 9.4369 9.4369 k = 0.4744 0.3331-0.0000 ( 4948 PWs) bands (ev): -69.8000 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2770 -2.2770 -1.2657 -1.2657 0.7898 0.7898 1.7781 1.7781 2.7764 2.7764 3.6202 3.6202 3.9565 3.9565 5.6207 5.6207 6.7835 6.7835 8.4558 8.4558 8.8669 8.8669 9.5555 9.5555 k = 0.4679 0.3442-0.0000 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2657 -2.2657 -1.2628 -1.2628 0.8018 0.8018 1.7840 1.7840 2.7881 2.7881 3.5322 3.5322 3.9522 3.9522 5.5282 5.5282 6.9053 6.9053 8.3166 8.3166 8.9852 8.9852 9.6691 9.6691 k = 0.4615 0.3553-0.0000 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2520 -2.2520 -1.2595 -1.2595 0.8166 0.8166 1.7911 1.7911 2.8023 2.8023 3.4302 3.4302 3.9511 3.9511 5.4240 5.4240 7.0419 7.0419 8.1808 8.1808 9.1209 9.1209 9.7770 9.7770 k = 0.4551 0.3664-0.0000 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2358 -2.2358 -1.2559 -1.2559 0.8340 0.8340 1.7992 1.7992 2.8190 2.8190 3.3184 3.3184 3.9522 3.9522 5.3110 5.3110 7.1861 7.1861 8.0533 8.0533 9.2712 9.2712 9.8788 9.8788 k = 0.4487 0.3775-0.0000 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2171 -2.2171 -1.2521 -1.2521 0.8541 0.8541 1.8081 1.8081 2.8384 2.8384 3.2000 3.2000 3.9547 3.9547 5.1920 5.1920 7.3243 7.3243 7.9461 7.9461 9.4332 9.4332 9.9744 9.9744 k = 0.4423 0.3886-0.0000 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.1961 -2.1961 -1.2484 -1.2484 0.8768 0.8768 1.8176 1.8176 2.8603 2.8603 3.0777 3.0777 3.9579 3.9579 5.0690 5.0690 7.4206 7.4206 7.8935 7.8935 9.6048 9.6048 10.0641 10.0641 k = 0.4359 0.3997-0.0000 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.1726 -2.1726 -1.2450 -1.2450 0.9022 0.9022 1.8276 1.8276 2.8847 2.8847 2.9536 2.9536 3.9614 3.9614 4.9440 4.9440 7.4208 7.4208 7.9487 7.9487 9.7838 9.7838 10.1482 10.1482 k = 0.4295 0.4108-0.0000 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.1468 -2.1468 -1.2421 -1.2421 0.9302 0.9302 1.8378 1.8378 2.8292 2.8292 2.9118 2.9118 3.9647 3.9647 4.8185 4.8185 7.3432 7.3432 8.0930 8.0930 9.9687 9.9687 10.2275 10.2275 k = 0.4231 0.4219-0.0000 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.1186 -2.1186 -1.2400 -1.2400 0.9608 0.9608 1.8478 1.8478 2.7062 2.7062 2.9414 2.9414 3.9672 3.9672 4.6939 4.6939 7.2373 7.2373 8.2764 8.2764 10.1574 10.1574 10.3024 10.3024 k = 0.4167 0.4330-0.0000 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.0881 -2.0881 -1.2391 -1.2391 0.9940 0.9940 1.8573 1.8573 2.5856 2.5856 2.9735 2.9735 3.9685 3.9685 4.5714 4.5714 7.1241 7.1241 8.4778 8.4778 10.3476 10.3476 10.3739 10.3739 k = 0.4103 0.4441-0.0000 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.0554 -2.0554 -1.2397 -1.2397 1.0298 1.0298 1.8657 1.8657 2.4684 2.4684 3.0081 3.0081 3.9680 3.9680 4.4523 4.4523 7.0110 7.0110 8.6896 8.6896 10.4416 10.4416 10.5375 10.5375 k = 0.4038 0.4552-0.0000 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.0205 -2.0205 -1.2423 -1.2423 1.0682 1.0682 1.8726 1.8726 2.3558 2.3558 3.0453 3.0453 3.9651 3.9651 4.3375 4.3375 6.9014 6.9014 8.9086 8.9086 10.5073 10.5073 10.7209 10.7209 k = 0.3974 0.4663-0.0000 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.9835 -1.9835 -1.2472 -1.2472 1.1091 1.1091 1.8774 1.8774 2.2484 2.2484 3.0850 3.0850 3.9591 3.9591 4.2282 4.2282 6.7972 6.7972 9.1331 9.1331 10.5710 10.5710 10.8892 10.8892 k = 0.3910 0.4774-0.0000 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.9444 -1.9444 -1.2549 -1.2549 1.1526 1.1526 1.8793 1.8793 2.1471 2.1471 3.1272 3.1272 3.9495 3.9495 4.1255 4.1255 6.6999 6.6999 9.3618 9.3618 10.6331 10.6331 11.0259 11.0259 k = 0.3846 0.4885-0.0000 ( 4952 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.9033 -1.9033 -1.2659 -1.2659 1.1985 1.1985 1.8776 1.8776 2.0527 2.0527 3.1719 3.1719 3.9355 3.9355 4.0305 4.0305 6.6107 6.6107 9.5938 9.5938 10.6942 10.6942 11.1159 11.1159 k = 0.3782 0.4996-0.0000 ( 4940 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8604 -1.8604 -1.2807 -1.2807 1.2468 1.2468 1.8716 1.8716 1.9660 1.9660 3.2191 3.2191 3.9159 3.9159 3.9448 3.9448 6.5303 6.5303 9.8280 9.8280 10.7547 10.7547 11.1645 11.1645 k = 0.3718 0.5107-0.0000 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.8156 -1.8156 -1.2996 -1.2996 1.2976 1.2976 1.8604 1.8604 1.8876 1.8876 3.2687 3.2687 3.8661 3.8661 3.8936 3.8936 6.4598 6.4598 10.0632 10.0632 10.8149 10.8149 11.1877 11.1877 k = 0.3654 0.5218-0.0000 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7692 -1.7692 -1.3232 -1.3232 1.3505 1.3505 1.8174 1.8174 1.8441 1.8441 3.3208 3.3208 3.8008 3.8008 3.8626 3.8626 6.3996 6.3996 10.2973 10.2973 10.8759 10.8759 11.1949 11.1949 k = 0.3590 0.5329-0.0000 ( 4930 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7213 -1.7213 -1.3516 -1.3516 1.4056 1.4056 1.7574 1.7574 1.8211 1.8211 3.3753 3.3753 3.7463 3.7463 3.8258 3.8258 6.3503 6.3503 10.5264 10.5264 10.9395 10.9395 11.1904 11.1904 k = 0.3526 0.5440-0.0000 ( 4930 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6720 -1.6720 -1.3853 -1.3853 1.4625 1.4625 1.7073 1.7073 1.7918 1.7918 3.4322 3.4322 3.7037 3.7037 3.7827 3.7827 6.3122 6.3122 10.7406 10.7406 11.0119 11.0119 11.1756 11.1756 k = 0.3462 0.5551-0.0000 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6216 -1.6216 -1.4243 -1.4243 1.5201 1.5201 1.6684 1.6684 1.7563 1.7563 3.4915 3.4915 3.6731 3.6731 3.7334 3.7334 6.2853 6.2853 10.9121 10.9121 11.1113 11.1113 11.1519 11.1519 k = 0.3397 0.5662-0.0000 ( 4940 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.5703 -1.5703 -1.4687 -1.4687 1.5731 1.5731 1.6462 1.6462 1.7150 1.7150 3.5530 3.5530 3.6540 3.6540 3.6784 3.6784 6.2694 6.2694 11.0148 11.0148 11.1170 11.1170 11.2395 11.2395 k = 0.3333 0.5774-0.0000 ( 4956 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.5195 -1.5195 -1.5171 -1.5171 1.5937 1.5937 1.6652 1.6652 1.6717 1.6717 3.6155 3.6155 3.6167 3.6167 3.6490 3.6490 6.2642 6.2642 11.0724 11.0724 11.0774 11.0774 11.2977 11.2977 k = 0.3333 0.5774-0.0000 ( 4956 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.5195 -1.5195 -1.5171 -1.5171 1.5937 1.5937 1.6652 1.6652 1.6717 1.6717 3.6155 3.6155 3.6167 3.6167 3.6490 3.6490 6.2642 6.2642 11.0724 11.0724 11.0774 11.0774 11.2977 11.2977 k = 0.3269 0.5662-0.0000 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.5730 -1.5730 -1.4660 -1.4660 1.5901 1.5901 1.6179 1.6179 1.7265 1.7265 3.5507 3.5507 3.6496 3.6496 3.6851 3.6851 6.2692 6.2692 11.0248 11.0248 11.1040 11.1040 11.2679 11.2679 k = 0.3205 0.5551-0.0000 ( 4937 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.6325 -1.6325 -1.4137 -1.4137 1.5645 1.5645 1.5903 1.5903 1.7919 1.7919 3.4809 3.4809 3.6639 3.6639 3.7530 3.7530 6.2839 6.2839 10.9678 10.9678 11.0743 11.0743 11.2480 11.2480 k = 0.3141 0.5440-0.0000 ( 4941 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.6963 -1.6963 -1.3618 -1.3618 1.5097 1.5097 1.5982 1.5982 1.8600 1.8600 3.4080 3.4080 3.6868 3.6868 3.8237 3.8237 6.3075 6.3075 10.9048 10.9048 10.9906 10.9906 11.2623 11.2623 k = 0.3077 0.5329-0.0000 ( 4931 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7641 -1.7641 -1.3109 -1.3109 1.4546 1.4546 1.6144 1.6144 1.9294 1.9294 3.3331 3.3331 3.7179 3.7179 3.8968 3.8968 6.3394 6.3394 10.8369 10.8369 10.8888 10.8888 11.2659 11.2659 k = 0.3013 0.5218-0.0000 ( 4939 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8354 -1.8354 -1.2616 -1.2616 1.4008 1.4008 1.6386 1.6386 1.9994 1.9994 3.2574 3.2574 3.7564 3.7564 3.9721 3.9721 6.3790 6.3790 10.7647 10.7647 10.7822 10.7822 11.1577 11.1577 k = 0.2949 0.5107-0.0000 ( 4943 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.9097 -1.9097 -1.2143 -1.2143 1.3495 1.3495 1.6706 1.6706 2.0689 2.0689 3.1824 3.1824 3.8017 3.8017 4.0495 4.0495 6.4257 6.4257 10.6735 10.6735 10.6905 10.6905 11.0482 11.0482 k = 0.2885 0.4996-0.0000 ( 4941 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.9865 -1.9865 -1.1700 -1.1700 1.3022 1.3022 1.7098 1.7098 2.1363 2.1363 3.1103 3.1103 3.8529 3.8529 4.1290 4.1290 6.4788 6.4788 10.5665 10.5665 10.6131 10.6131 10.9397 10.9397 k = 0.2821 0.4885-0.0000 ( 4949 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.0652 -2.0652 -1.1293 -1.1293 1.2602 1.2602 1.7558 1.7558 2.1992 2.1992 3.0439 3.0439 3.9096 3.9096 4.2105 4.2105 6.5379 6.5379 10.4607 10.4607 10.5342 10.5342 10.8326 10.8326 k = 0.2756 0.4774-0.0000 ( 4955 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.1456 -2.1456 -1.0930 -1.0930 1.2250 1.2250 1.8081 1.8081 2.2538 2.2538 2.9876 2.9876 3.9712 3.9712 4.2940 4.2940 6.6025 6.6025 10.3569 10.3569 10.4544 10.4544 10.7272 10.7272 k = 0.2692 0.4663-0.0000 ( 4953 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.2271 -2.2271 -1.0621 -1.0621 1.1976 1.1976 1.8661 1.8661 2.2942 2.2942 2.9476 2.9476 4.0372 4.0372 4.3794 4.3794 6.6720 6.6720 10.2553 10.2553 10.3741 10.3741 10.6240 10.6240 k = 0.2628 0.4552-0.0000 ( 4953 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.3094 -2.3094 -1.0373 -1.0373 1.1792 1.1792 1.9293 1.9293 2.3136 2.3136 2.9313 2.9313 4.1072 4.1072 4.4666 4.4666 6.7462 6.7462 10.1564 10.1564 10.2937 10.2937 10.5232 10.5232 k = 0.2564 0.4441-0.0000 ( 4943 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.3920 -2.3920 -1.0192 -1.0192 1.1709 1.1709 1.9967 1.9967 2.3083 2.3083 2.9434 2.9434 4.1809 4.1809 4.5556 4.5556 6.8247 6.8247 10.0602 10.0602 10.2135 10.2135 10.4250 10.4250 k = 0.2500 0.4330-0.0000 ( 4945 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.4748 -2.4748 -1.0083 -1.0083 1.1734 1.1734 2.0662 2.0662 2.2816 2.2816 2.9823 2.9823 4.2579 4.2579 4.6462 4.6462 6.9070 6.9070 9.9670 9.9670 10.1338 10.1338 10.3297 10.3297 k = 0.2436 0.4219-0.0000 ( 4953 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.5573 -2.5573 -1.0049 -1.0049 1.1870 1.1870 2.1271 2.1271 2.2503 2.2503 3.0421 3.0421 4.3380 4.3380 4.7383 4.7383 6.9930 6.9930 9.8770 9.8770 10.0547 10.0547 10.2376 10.2376 k = 0.2372 0.4108-0.0000 ( 4949 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.6394 -2.6394 -1.0090 -1.0090 1.2120 1.2120 2.1297 2.1297 2.2700 2.2700 3.1164 3.1164 4.4208 4.4208 4.8319 4.8319 7.0822 7.0822 9.7904 9.7904 9.9763 9.9763 10.1490 10.1490 k = 0.2308 0.3997-0.0000 ( 4949 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.7207 -2.7207 -1.0202 -1.0202 1.2483 1.2483 2.0761 2.0761 2.3432 2.3432 3.2007 3.2007 4.5062 4.5062 4.9267 4.9267 7.1743 7.1743 9.7074 9.7074 9.8988 9.8988 10.0642 10.0642 k = 0.2244 0.3886-0.0000 ( 4945 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.8012 -2.8012 -1.0381 -1.0381 1.2955 1.2955 2.0087 2.0087 2.4302 2.4302 3.2921 3.2921 4.5939 4.5939 5.0227 5.0227 7.2691 7.2691 9.6282 9.6282 9.8220 9.8220 9.9835 9.9835 k = 0.2179 0.3775-0.0000 ( 4941 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.8806 -2.8806 -1.0621 -1.0621 1.3530 1.3530 1.9369 1.9369 2.5233 2.5233 3.3887 3.3887 4.6837 4.6837 5.1197 5.1197 7.3661 7.3661 9.5530 9.5530 9.7461 9.7461 9.9073 9.9073 k = 0.2115 0.3664-0.0000 ( 4937 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.9587 -2.9587 -1.0914 -1.0914 1.4201 1.4201 1.8635 1.8635 2.6207 2.6207 3.4894 3.4894 4.7754 4.7754 5.2175 5.2175 7.4650 7.4650 9.4823 9.4823 9.6712 9.6712 9.8356 9.8356 k = 0.2051 0.3553-0.0000 ( 4941 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -3.0354 -3.0354 -1.1251 -1.1251 1.4962 1.4962 1.7898 1.7898 2.7216 2.7216 3.5934 3.5934 4.8686 4.8686 5.3158 5.3158 7.5653 7.5653 9.4163 9.4163 9.5973 9.5973 9.7687 9.7687 k = 0.1987 0.3442-0.0000 ( 4941 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -3.1106 -3.1106 -1.1625 -1.1625 1.5804 1.5804 1.7165 1.7165 2.8257 2.8257 3.7001 3.7001 4.9633 4.9633 5.4145 5.4145 7.6664 7.6664 9.3556 9.3556 9.5248 9.5248 9.7067 9.7067 k = 0.1923 0.3331-0.0000 ( 4933 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.1841 -3.1841 -1.2028 -1.2028 1.6439 1.6439 1.6724 1.6724 2.9326 2.9326 3.8092 3.8092 5.0591 5.0591 5.5133 5.5133 7.7676 7.7676 9.3008 9.3008 9.4538 9.4538 9.6496 9.6496 k = 0.1859 0.3220-0.0000 ( 4933 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.2559 -3.2559 -1.2453 -1.2453 1.5729 1.5729 1.7708 1.7708 3.0422 3.0422 3.9203 3.9203 5.1558 5.1558 5.6119 5.6119 7.8681 7.8681 9.2526 9.2526 9.3846 9.3846 9.5976 9.5976 k = 0.1795 0.3109-0.0000 ( 4923 PWs) bands (ev): -69.7999 -69.7999 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.3258 -3.3258 -1.2894 -1.2894 1.5032 1.5032 1.8755 1.8755 3.1541 3.1541 4.0332 4.0332 5.2532 5.2532 5.7100 5.7100 7.9666 7.9666 9.2123 9.2123 9.3173 9.3173 9.5507 9.5507 k = 0.1731 0.2998-0.0000 ( 4929 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4545 -36.4545 -36.4502 -36.4502 -3.3938 -3.3938 -1.3346 -1.3346 1.4353 1.4353 1.9860 1.9860 3.2680 3.2680 4.1476 4.1476 5.3509 5.3509 5.8073 5.8073 8.0617 8.0617 9.1811 9.1811 9.2522 9.2522 9.5091 9.5091 k = 0.1667 0.2887-0.0000 ( 4927 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4545 -36.4545 -36.4501 -36.4501 -3.4597 -3.4597 -1.3804 -1.3804 1.3692 1.3692 2.1017 2.1017 3.3838 3.3838 4.2633 4.2633 5.4488 5.4488 5.9033 5.9033 8.1515 8.1515 9.1607 9.1607 9.1896 9.1896 9.4729 9.4729 k = 0.1603 0.2776-0.0000 ( 4935 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4545 -36.4545 -36.4501 -36.4501 -3.5236 -3.5236 -1.4264 -1.4264 1.3050 1.3050 2.2221 2.2221 3.5010 3.5010 4.3802 4.3802 5.5464 5.5464 5.9976 5.9976 8.2334 8.2334 9.1283 9.1283 9.1546 9.1546 9.4424 9.4424 k = 0.1538 0.2665-0.0000 ( 4939 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4545 -36.4545 -36.4501 -36.4501 -3.5853 -3.5853 -1.4722 -1.4722 1.2430 1.2430 2.3470 2.3470 3.6195 3.6195 4.4981 4.4981 5.6435 5.6435 6.0898 6.0898 8.3052 8.3052 9.0706 9.0706 9.1628 9.1628 9.4177 9.4177 k = 0.1474 0.2554-0.0000 ( 4939 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4501 -36.4501 -3.6448 -3.6448 -1.5175 -1.5175 1.1830 1.1830 2.4759 2.4759 3.7388 3.7388 4.6169 4.6169 5.7397 5.7397 6.1794 6.1794 8.3647 8.3647 9.0152 9.0152 9.1883 9.1883 9.3992 9.3992 k = 0.1410 0.2443-0.0000 ( 4937 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4501 -36.4501 -3.7021 -3.7021 -1.5620 -1.5620 1.1254 1.1254 2.6086 2.6086 3.8586 3.8586 4.7363 4.7363 5.8346 5.8346 6.2659 6.2659 8.4114 8.4114 8.9623 8.9623 9.2308 9.2308 9.3870 9.3870 k = 0.1346 0.2332-0.0000 ( 4949 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.7571 -3.7571 -1.6055 -1.6055 1.0699 1.0699 2.7448 2.7448 3.9785 3.9785 4.8563 4.8563 5.9278 5.9278 6.3488 6.3488 8.4464 8.4464 8.9118 8.9118 9.2882 9.2882 9.3812 9.3812 k = 0.1282 0.2221-0.0000 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.8097 -3.8097 -1.6479 -1.6479 1.0169 1.0169 2.8842 2.8842 4.0980 4.0980 4.9767 4.9767 6.0189 6.0189 6.4275 6.4275 8.4724 8.4724 8.8638 8.8638 9.3556 9.3556 9.3821 9.3821 k = 0.1218 0.2110-0.0000 ( 4965 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.8600 -3.8600 -1.6889 -1.6889 0.9662 0.9662 3.0266 3.0266 4.2165 4.2165 5.0974 5.0974 6.1074 6.1074 6.5018 6.5018 8.4923 8.4923 8.8181 8.8181 9.3895 9.3895 9.4250 9.4250 k = 0.1154 0.1999-0.0000 ( 4961 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.9079 -3.9079 -1.7285 -1.7285 0.9179 0.9179 3.1717 3.1717 4.3334 4.3334 5.2184 5.2184 6.1929 6.1929 6.5710 6.5710 8.5091 8.5091 8.7744 8.7744 9.4034 9.4034 9.4811 9.4811 k = 0.1090 0.1887-0.0000 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.9533 -3.9533 -1.7664 -1.7664 0.8721 0.8721 3.3193 3.3193 4.4482 4.4482 5.3396 5.3396 6.2749 6.2749 6.6348 6.6348 8.5252 8.5252 8.7325 8.7325 9.4232 9.4232 9.5034 9.5034 k = 0.1026 0.1776-0.0000 ( 4965 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.9962 -3.9962 -1.8025 -1.8025 0.8288 0.8288 3.4691 3.4691 4.5601 4.5601 5.4609 5.4609 6.3531 6.3531 6.6930 6.6930 8.5423 8.5423 8.6918 8.6918 9.4481 9.4481 9.4934 9.4934 k = 0.0962 0.1665-0.0000 ( 4967 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -4.0367 -4.0367 -1.8369 -1.8369 0.7880 0.7880 3.6208 3.6208 4.6684 4.6684 5.5823 5.5823 6.4268 6.4268 6.7453 6.7453 8.5617 8.5617 8.6520 8.6520 9.4675 9.4675 9.4783 9.4783 k = 0.0897 0.1554-0.0000 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -4.0746 -4.0746 -1.8693 -1.8693 0.7498 0.7498 3.7741 3.7741 4.7724 4.7724 5.7035 5.7035 6.4958 6.4958 6.7915 6.7915 8.5839 8.5839 8.6124 8.6124 9.4396 9.4396 9.5074 9.5074 k = 0.0833 0.1443-0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -4.1100 -4.1100 -1.8998 -1.8998 0.7141 0.7141 3.9286 3.9286 4.8713 4.8713 5.8246 5.8246 6.5597 6.5597 6.8317 6.8317 8.5702 8.5702 8.6112 8.6112 9.4100 9.4100 9.5344 9.5344 k = 0.0769 0.1332-0.0000 ( 4971 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -4.1429 -4.1429 -1.9282 -1.9282 0.6809 0.6809 4.0839 4.0839 4.9644 4.9644 5.9451 5.9451 6.6181 6.6181 6.8657 6.8657 8.5270 8.5270 8.6411 8.6411 9.3811 9.3811 9.5502 9.5502 k = 0.0705 0.1221-0.0000 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.1731 -4.1731 -1.9545 -1.9545 0.6504 0.6504 4.2395 4.2395 5.0511 5.0511 6.0648 6.0648 6.6709 6.6709 6.8936 6.8936 8.4798 8.4798 8.6750 8.6750 9.3537 9.3537 9.5407 9.5407 k = 0.0641 0.1110-0.0000 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2008 -4.2008 -1.9786 -1.9786 0.6225 0.6225 4.3947 4.3947 5.1309 5.1309 6.1829 6.1829 6.7178 6.7178 6.9153 6.9153 8.4271 8.4271 8.7124 8.7124 9.3281 9.3281 9.4943 9.4943 k = 0.0577 0.0999-0.0000 ( 4967 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2259 -4.2259 -2.0006 -2.0006 0.5972 0.5972 4.5486 4.5486 5.2034 5.2034 6.2986 6.2986 6.7586 6.7586 6.9309 6.9309 8.3679 8.3679 8.7528 8.7528 9.3046 9.3046 9.4196 9.4196 k = 0.0513 0.0888-0.0000 ( 4967 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2484 -4.2484 -2.0203 -2.0203 0.5745 0.5745 4.7003 4.7003 5.2683 5.2683 6.4109 6.4109 6.7932 6.7932 6.9404 6.9404 8.3018 8.3018 8.7953 8.7953 9.2831 9.2831 9.3367 9.3367 k = 0.0449 0.0777-0.0000 ( 4955 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2683 -4.2683 -2.0378 -2.0378 0.5545 0.5545 4.8483 4.8483 5.3254 5.3254 6.5181 6.5181 6.8210 6.8210 6.9441 6.9441 8.2299 8.2299 8.8388 8.8388 9.2581 9.2581 9.2656 9.2656 k = 0.0385 0.0666-0.0000 ( 4959 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.2855 -4.2855 -2.0530 -2.0530 0.5371 0.5371 4.9906 4.9906 5.3747 5.3747 6.6184 6.6184 6.8409 6.8409 6.9434 6.9434 8.1550 8.1550 8.8820 8.8820 9.1940 9.1940 9.2476 9.2476 k = 0.0321 0.0555-0.0000 ( 4947 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3001 -4.3001 -2.0659 -2.0659 0.5224 0.5224 5.1246 5.1246 5.4163 5.4163 6.7096 6.7096 6.8506 6.8506 6.9410 6.9410 8.0812 8.0812 8.9233 8.9233 9.1420 9.1420 9.2332 9.2332 k = 0.0256 0.0444-0.0000 ( 4947 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3120 -4.3120 -2.0765 -2.0765 0.5104 0.5104 5.2468 5.2468 5.4502 5.4502 6.7878 6.7878 6.8485 6.8485 6.9409 6.9409 8.0134 8.0134 8.9609 8.9609 9.1024 9.1024 9.2212 9.2212 k = 0.0192 0.0333-0.0000 ( 4959 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3213 -4.3213 -2.0847 -2.0847 0.5010 0.5010 5.3522 5.3522 5.4768 5.4768 6.8250 6.8250 6.8619 6.8619 6.9443 6.9443 7.9562 7.9562 8.9928 8.9928 9.0738 9.0738 9.2118 9.2118 k = 0.0128 0.0222-0.0000 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.3280 -4.3280 -2.0906 -2.0906 0.4943 0.4943 5.4341 5.4341 5.4966 5.4966 6.8090 6.8090 6.9060 6.9060 6.9501 6.9501 7.9131 7.9131 9.0169 9.0169 9.0551 9.0551 9.2049 9.2049 k = 0.0064 0.0111-0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3320 -4.3320 -2.0942 -2.0942 0.4903 0.4903 5.4835 5.4835 5.5121 5.5121 6.7935 6.7935 6.9313 6.9313 6.9580 6.9580 7.8865 7.8865 9.0301 9.0301 9.0465 9.0465 9.2007 9.2007 k = 0.0000 0.0000 0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3333 -4.3333 -2.0954 -2.0954 0.4890 0.4890 5.4967 5.4967 5.5213 5.5213 6.7874 6.7874 6.9377 6.9377 6.9630 6.9630 7.8775 7.8775 9.0322 9.0322 9.0460 9.0460 9.1993 9.1993 k = 0.0000 0.0000 0.0000 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3333 -4.3333 -2.0954 -2.0954 0.4890 0.4890 5.4967 5.4967 5.5213 5.5213 6.7874 6.7874 6.9377 6.9377 6.9630 6.9630 7.8775 7.8775 9.0322 9.0322 9.0460 9.0460 9.1993 9.1993 k = 0.0000 0.0000 0.0125 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3323 -4.3323 -2.1001 -2.1001 0.4963 0.4963 5.4975 5.4975 5.5220 5.5220 6.7748 6.7748 6.9362 6.9362 6.9617 6.9617 7.8697 7.8697 9.0317 9.0317 9.0455 9.0455 9.2157 9.2157 k = 0.0000 0.0000 0.0250 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3292 -4.3292 -2.1142 -2.1142 0.5183 0.5183 5.4996 5.4996 5.5241 5.5241 6.7369 6.7369 6.9320 6.9320 6.9578 6.9578 7.8489 7.8489 9.0301 9.0301 9.0439 9.0439 9.2612 9.2612 k = 0.0000 0.0000 0.0376 ( 4993 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3240 -4.3240 -2.1371 -2.1371 0.5543 0.5543 5.5031 5.5031 5.5276 5.5276 6.6743 6.6743 6.9252 6.9252 6.9513 6.9513 7.8212 7.8212 9.0278 9.0278 9.0415 9.0415 9.3260 9.3260 k = 0.0000 0.0000 0.0501 ( 4993 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3168 -4.3168 -2.1680 -2.1680 0.6036 0.6036 5.5080 5.5080 5.5325 5.5325 6.5880 6.5880 6.9160 6.9160 6.9423 6.9423 7.7929 7.7929 9.0249 9.0249 9.0386 9.0386 9.3965 9.3965 k = 0.0000 0.0000 0.0626 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.3076 -4.3076 -2.2060 -2.2060 0.6652 0.6652 5.5142 5.5142 5.5387 5.5387 6.4804 6.4804 6.9044 6.9044 6.9308 6.9308 7.7684 7.7684 9.0220 9.0220 9.0355 9.0355 9.4582 9.4582 k = 0.0000 0.0000 0.0751 ( 4975 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -4.2965 -4.2965 -2.2500 -2.2500 0.7382 0.7382 5.5217 5.5217 5.5462 5.5462 6.3547 6.3547 6.8906 6.8906 6.9171 6.9171 7.7499 7.7499 9.0193 9.0193 9.0328 9.0328 9.4996 9.4996 k = 0.0000 0.0000 0.0876 ( 4939 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.2835 -4.2835 -2.2989 -2.2989 0.8213 0.8213 5.5304 5.5304 5.5550 5.5550 6.2143 6.2143 6.8746 6.8746 6.9012 6.9012 7.7378 7.7378 9.0175 9.0175 9.0309 9.0309 9.5168 9.5168 k = 0.0000 0.0000 0.1001 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.2686 -4.2686 -2.3516 -2.3516 0.9137 0.9137 5.5402 5.5402 5.5649 5.5649 6.0625 6.0625 6.8568 6.8568 6.8833 6.8833 7.7316 7.7316 9.0168 9.0168 9.0301 9.0301 9.5129 9.5129 k = 0.0000 0.0000 0.1127 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.2521 -4.2521 -2.4073 -2.4073 1.0142 1.0142 5.5511 5.5511 5.5758 5.5758 5.9021 5.9021 6.8372 6.8372 6.8638 6.8638 7.7306 7.7306 9.0177 9.0177 9.0310 9.0310 9.4937 9.4937 k = 0.0000 0.0000 0.1252 ( 4969 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.2339 -4.2339 -2.4648 -2.4648 1.1221 1.1221 5.5630 5.5630 5.5877 5.5877 5.7354 5.7354 6.8162 6.8162 6.8427 6.8427 7.7339 7.7339 9.0206 9.0206 9.0338 9.0338 9.4641 9.4641 k = 0.0000 0.0000 0.1377 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.2142 -4.2142 -2.5234 -2.5234 1.2366 1.2366 5.5638 5.5638 5.5761 5.5761 5.6004 5.6004 6.7940 6.7940 6.8204 6.8204 7.7408 7.7408 9.0257 9.0257 9.0388 9.0388 9.4278 9.4278 k = 0.0000 0.0000 0.1502 ( 4963 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -4.1932 -4.1932 -2.5824 -2.5824 1.3569 1.3569 5.3899 5.3899 5.5891 5.5891 5.6139 5.6139 6.7709 6.7709 6.7972 6.7972 7.7505 7.7505 9.0333 9.0333 9.0464 9.0464 9.3874 9.3874 k = 0.0000 0.0000 0.1627 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.1711 -4.1711 -2.6409 -2.6409 1.4823 1.4823 5.2140 5.2140 5.6029 5.6029 5.6278 5.6278 6.7473 6.7473 6.7735 6.7735 7.7625 7.7625 9.0435 9.0435 9.0565 9.0565 9.3448 9.3448 k = 0.0000 0.0000 0.1753 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.1482 -4.1482 -2.6983 -2.6983 1.6123 1.6123 5.0372 5.0372 5.6171 5.6171 5.6420 5.6420 6.7235 6.7235 6.7496 6.7496 7.7761 7.7761 9.0565 9.0565 9.0695 9.0695 9.3014 9.3014 k = 0.0000 0.0000 0.1878 ( 4945 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.1247 -4.1247 -2.7538 -2.7538 1.7461 1.7461 4.8606 4.8606 5.6313 5.6313 5.6563 5.6563 6.6999 6.6999 6.7259 6.7259 7.7909 7.7909 9.0723 9.0723 9.0853 9.0853 9.2585 9.2585 k = 0.0000 0.0000 0.2003 ( 4945 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.1010 -4.1010 -2.8069 -2.8069 1.8832 1.8832 4.6850 4.6850 5.6453 5.6453 5.6703 5.6703 6.6770 6.6770 6.7029 6.7029 7.8063 7.8063 9.0910 9.0910 9.1040 9.1040 9.2170 9.2170 k = 0.0000 0.0000 0.2128 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.0776 -4.0776 -2.8567 -2.8567 2.0227 2.0227 4.5112 4.5112 5.6589 5.6589 5.6839 5.6839 6.6553 6.6553 6.6811 6.6811 7.8218 7.8218 9.1125 9.1125 9.1256 9.1256 9.1778 9.1778 k = 0.0000 0.0000 0.2253 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.0551 -4.0551 -2.9026 -2.9026 2.1636 2.1636 4.3405 4.3405 5.6716 5.6716 5.6967 5.6967 6.6351 6.6351 6.6608 6.6608 7.8369 7.8369 9.1357 9.1357 9.1428 9.1428 9.1499 9.1499 k = 0.0000 0.0000 0.2379 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.0341 -4.0341 -2.9436 -2.9436 2.3044 2.3044 4.1743 4.1743 5.6832 5.6832 5.7084 5.7084 6.6170 6.6170 6.6425 6.6425 7.8509 7.8509 9.1092 9.1092 9.1642 9.1642 9.1770 9.1770 k = 0.0000 0.0000 0.2504 ( 4957 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -4.0153 -4.0153 -2.9789 -2.9789 2.4429 2.4429 4.0150 4.0150 5.6933 5.6933 5.7185 5.7185 6.6013 6.6013 6.6268 6.6268 7.8634 7.8634 9.0817 9.0817 9.1938 9.1938 9.2065 9.2065 k = 0.0000 0.0000 0.2629 ( 4958 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -3.9996 -3.9996 -3.0077 -3.0077 2.5748 2.5748 3.8670 3.8670 5.7016 5.7016 5.7269 5.7269 6.5887 6.5887 6.6141 6.6141 7.8737 7.8737 9.0595 9.0595 9.2256 9.2256 9.2382 9.2382 k = 0.0000 0.0000 0.2754 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9876 -3.9876 -3.0290 -3.0290 2.6921 2.6921 3.7381 3.7381 5.7078 5.7078 5.7331 5.7331 6.5793 6.5793 6.6047 6.6047 7.8815 7.8815 9.0431 9.0431 9.2588 9.2588 9.2712 9.2712 k = 0.0000 0.0000 0.2879 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9801 -3.9801 -3.0421 -3.0421 2.7792 2.7792 3.6440 3.6440 5.7116 5.7116 5.7369 5.7369 6.5736 6.5736 6.5989 6.5989 7.8864 7.8864 9.0331 9.0331 9.2910 9.2910 9.3027 9.3027 k = 0.0000 0.0000 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9776 -3.9776 -3.0465 -3.0465 2.8129 2.8129 3.6080 3.6080 5.7129 5.7129 5.7382 5.7382 6.5716 6.5716 6.5970 6.5970 7.8880 7.8880 9.0298 9.0298 9.3089 9.3089 9.3198 9.3198 k = 0.0000 0.0000 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9776 -3.9776 -3.0465 -3.0465 2.8129 2.8129 3.6080 3.6080 5.7129 5.7129 5.7382 5.7382 6.5716 6.5716 6.5970 6.5970 7.8880 7.8880 9.0298 9.0298 9.3089 9.3089 9.3198 9.3198 k = 0.0111 0.0064 0.3004 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9763 -3.9763 -3.0452 -3.0452 2.8139 2.8139 3.6085 3.6085 5.7026 5.7026 5.7303 5.7303 6.5618 6.5618 6.5893 6.5893 7.9011 7.9011 9.0407 9.0407 9.3066 9.3066 9.3195 9.3195 k = 0.0222 0.0128 0.3004 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9724 -3.9724 -3.0413 -3.0413 2.8170 2.8170 3.6100 3.6100 5.6642 5.6642 5.7158 5.7158 6.5250 6.5250 6.5747 6.5747 7.9389 7.9389 9.0708 9.0708 9.2932 9.2932 9.3272 9.3272 k = 0.0333 0.0192 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9659 -3.9659 -3.0348 -3.0348 2.8222 2.8222 3.6123 3.6123 5.5975 5.5975 5.6984 5.6984 6.4600 6.4600 6.5570 6.5570 7.9970 7.9970 9.1112 9.1112 9.2707 9.2707 9.3451 9.3451 k = 0.0444 0.0257 0.3004 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9568 -3.9568 -3.0257 -3.0257 2.8294 2.8294 3.6152 3.6152 5.5092 5.5092 5.6762 5.6762 6.3725 6.3725 6.5346 6.5346 8.0692 8.0692 9.1430 9.1430 9.2461 9.2461 9.3732 9.3732 k = 0.0556 0.0321 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -3.9451 -3.9451 -3.0140 -3.0140 2.8385 2.8385 3.6184 3.6184 5.4049 5.4049 5.6490 5.6490 6.2671 6.2671 6.5071 6.5071 8.1480 8.1480 9.1416 9.1416 9.2311 9.2311 9.4118 9.4118 k = 0.0667 0.0385 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4497 -36.4497 -3.9308 -3.9308 -2.9997 -2.9997 2.8496 2.8496 3.6214 3.6214 5.2891 5.2891 5.6171 5.6171 6.1475 6.1475 6.4747 6.4747 8.2243 8.2243 9.1075 9.1075 9.2302 9.2302 9.4605 9.4605 k = 0.0778 0.0449 0.3004 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4544 -36.4544 -36.4498 -36.4498 -3.9140 -3.9140 -2.9828 -2.9828 2.8626 2.8626 3.6236 3.6236 5.1659 5.1659 5.5809 5.5809 6.0170 6.0170 6.4381 6.4381 8.2884 8.2884 9.0578 9.0578 9.2434 9.2434 9.5189 9.5189 k = 0.0889 0.0513 0.3004 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8945 -3.8945 -2.9634 -2.9634 2.8774 2.8774 3.6239 3.6239 5.0388 5.0388 5.5411 5.5411 5.8782 5.8782 6.3976 6.3976 8.3312 8.3312 9.0001 9.0001 9.2779 9.2779 9.5866 9.5866 k = 0.1000 0.0577 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8726 -3.8726 -2.9414 -2.9414 2.8939 2.8939 3.6210 3.6210 4.9112 4.9112 5.4982 5.4982 5.7334 5.7334 6.3540 6.3540 8.3472 8.3472 8.9371 8.9371 9.3393 9.3393 9.6629 9.6629 k = 0.1111 0.0642 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8480 -3.8480 -2.9169 -2.9169 2.9120 2.9120 3.6128 3.6128 4.7866 4.7866 5.4526 5.4526 5.5843 5.5843 6.3077 6.3077 8.3368 8.3368 8.8703 8.8703 9.4269 9.4269 9.7471 9.7471 k = 0.1222 0.0706 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8210 -3.8210 -2.8899 -2.8899 2.9314 2.9314 3.5965 3.5965 4.6689 4.6689 5.4048 5.4048 5.4325 5.4325 6.2593 6.2593 8.3047 8.3047 8.8009 8.8009 9.5355 9.5355 9.8385 9.8385 k = 0.1333 0.0770 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.7914 -3.7914 -2.8604 -2.8604 2.9519 2.9519 3.5687 3.5687 4.5624 4.5624 5.2785 5.2785 5.3561 5.3561 6.2093 6.2093 8.2570 8.2570 8.7297 8.7297 9.6577 9.6577 9.9362 9.9362 k = 0.1444 0.0834 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -3.7593 -3.7593 -2.8284 -2.8284 2.9732 2.9732 3.5256 3.5256 4.4717 4.4717 5.1250 5.1250 5.3057 5.3057 6.1581 6.1581 8.1985 8.1985 8.6574 8.6574 9.7859 9.7859 10.0391 10.0391 k = 0.1556 0.0898 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -3.7248 -3.7248 -2.7940 -2.7940 2.9948 2.9948 3.4642 3.4642 4.3998 4.3998 4.9725 4.9725 5.2547 5.2547 6.1061 6.1061 8.1331 8.1331 8.5847 8.5847 9.9115 9.9115 10.1461 10.1461 k = 0.1667 0.0962 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6878 -3.6878 -2.7572 -2.7572 3.0158 3.0158 3.3836 3.3836 4.3478 4.3478 4.8232 4.8232 5.2032 5.2032 6.0537 6.0537 8.0632 8.0632 8.5121 8.5121 10.0222 10.0222 10.2556 10.2556 k = 0.1778 0.1026 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6483 -3.6483 -2.7180 -2.7180 3.0347 3.0347 3.2861 3.2861 4.3126 4.3126 4.6800 4.6800 5.1517 5.1517 6.0013 6.0013 7.9908 7.9908 8.4399 8.4399 10.0998 10.0998 10.3661 10.3661 k = 0.1889 0.1091 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6065 -3.6065 -2.6765 -2.6765 3.0467 3.0467 3.1787 3.1787 4.2861 4.2861 4.5495 4.5495 5.1003 5.1003 5.9491 5.9491 7.9170 7.9170 8.3686 8.3686 10.1244 10.1244 10.4752 10.4752 k = 0.2000 0.1155 0.3004 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.5623 -3.5623 -2.6327 -2.6327 3.0140 3.0140 3.1010 3.1010 4.2491 4.2491 4.4494 4.4494 5.0495 5.0495 5.8974 5.8974 7.8429 7.8429 8.2984 8.2984 10.0914 10.0914 10.4804 10.4804 k = 0.2111 0.1219 0.3004 ( 4942 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.5158 -3.5158 -2.5868 -2.5868 2.8986 2.8986 3.0922 3.0922 4.1765 4.1765 4.4047 4.4047 4.9993 4.9993 5.8464 5.8464 7.7691 7.7691 8.2297 8.2297 10.0143 10.0143 10.4006 10.4006 k = 0.2222 0.1283 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.4670 -3.4670 -2.5387 -2.5387 2.7642 2.7642 3.0871 3.0871 4.0819 4.0819 4.4032 4.4032 4.9499 4.9499 5.7963 5.7963 7.6961 7.6961 8.1626 8.1626 9.9096 9.9096 10.3006 10.3006 k = 0.2333 0.1347 0.3004 ( 4942 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.4159 -3.4159 -2.4885 -2.4885 2.6247 2.6247 3.0695 3.0695 3.9918 3.9918 4.4213 4.4213 4.9016 4.9016 5.7473 5.7473 7.6243 7.6243 8.0972 8.0972 9.7893 9.7893 10.1900 10.1900 k = 0.2444 0.1411 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4501 -36.4501 -3.3627 -3.3627 -2.4363 -2.4363 2.4828 2.4828 3.0330 3.0330 3.9197 3.9197 4.4492 4.4492 4.8545 4.8545 5.6995 5.6995 7.5541 7.5541 8.0339 8.0339 9.6604 9.6604 10.0732 10.0732 k = 0.2556 0.1475 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4501 -36.4501 -3.3074 -3.3074 -2.3823 -2.3823 2.3402 2.3402 2.9743 2.9743 3.8713 3.8713 4.4832 4.4832 4.8087 4.8087 5.6531 5.6531 7.4857 7.4857 7.9726 7.9726 9.5274 9.5274 9.9525 9.9525 k = 0.2667 0.1540 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.2500 -3.2500 -2.3265 -2.3265 2.1977 2.1977 2.8937 2.8937 3.8473 3.8473 4.5215 4.5215 4.7644 4.7644 5.6081 5.6081 7.4194 7.4194 7.9136 7.9136 9.3928 9.3928 9.8297 9.8297 k = 0.2778 0.1604 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.1907 -3.1907 -2.2691 -2.2691 2.0563 2.0563 2.7950 2.7950 3.8446 3.8446 4.5630 4.5630 4.7217 4.7217 5.5648 5.5648 7.3553 7.3553 7.8568 7.8568 9.2582 9.2582 9.7059 9.7059 k = 0.2889 0.1668 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.1295 -3.1295 -2.2103 -2.2103 1.9164 1.9164 2.6830 2.6830 3.8585 3.8585 4.6068 4.6068 4.6806 4.6806 5.5232 5.5232 7.2936 7.2936 7.8025 7.8025 9.1247 9.1247 9.5820 9.5820 k = 0.3000 0.1732 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.0666 -3.0666 -2.1502 -2.1502 1.7787 1.7787 2.5623 2.5623 3.8846 3.8846 4.6407 4.6407 4.6529 4.6529 5.4833 5.4833 7.2347 7.2347 7.7505 7.7505 8.9929 8.9929 9.4590 9.4590 k = 0.3111 0.1796 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.0020 -3.0020 -2.0891 -2.0891 1.6437 1.6437 2.4363 2.4363 3.9198 3.9198 4.6035 4.6035 4.6991 4.6991 5.4453 5.4453 7.1786 7.1786 7.7011 7.7011 8.8635 8.8635 9.3375 9.3375 k = 0.3222 0.1860 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4502 -36.4502 -2.9360 -2.9360 -2.0272 -2.0272 1.5119 1.5119 2.3074 2.3074 3.9617 3.9617 4.5678 4.5678 4.7462 4.7462 5.4092 5.4092 7.1256 7.1256 7.6542 7.6542 8.7368 8.7368 9.2183 9.2183 k = 0.3333 0.1925 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.8687 -2.8687 -1.9650 -1.9650 1.3839 1.3839 2.1774 2.1774 4.0086 4.0086 4.5340 4.5340 4.7932 4.7932 5.3750 5.3750 7.0762 7.0762 7.6098 7.6098 8.6130 8.6130 9.1019 9.1019 k = 0.3444 0.1989 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.8004 -2.8004 -1.9027 -1.9027 1.2602 1.2602 2.0475 2.0475 4.0592 4.0592 4.5022 4.5022 4.8395 4.8395 5.3429 5.3429 7.0305 7.0305 7.5681 7.5681 8.4925 8.4925 8.9891 8.9891 k = 0.3556 0.2053 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.7312 -2.7312 -1.8408 -1.8408 1.1414 1.1414 1.9189 1.9189 4.1128 4.1128 4.4724 4.4724 4.8843 4.8843 5.3128 5.3128 6.9891 6.9891 7.5289 7.5289 8.3753 8.3753 8.8805 8.8805 k = 0.3667 0.2117 0.3004 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.6616 -2.6616 -1.7799 -1.7799 1.0284 1.0284 1.7922 1.7922 4.1685 4.1685 4.4447 4.4447 4.9268 4.9268 5.2849 5.2849 6.9525 6.9525 7.4922 7.4922 8.2616 8.2616 8.7767 8.7767 k = 0.3778 0.2181 0.3004 ( 4938 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.5919 -2.5919 -1.7207 -1.7207 0.9218 0.9218 1.6681 1.6681 4.2256 4.2256 4.4191 4.4191 4.9663 4.9663 5.2591 5.2591 6.9213 6.9213 7.4580 7.4580 8.1514 8.1514 8.6785 8.6785 k = 0.3889 0.2245 0.3004 ( 4942 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.5225 -2.5225 -1.6639 -1.6639 0.8226 0.8226 1.5475 1.5475 4.2836 4.2836 4.3956 4.3956 5.0020 5.0020 5.2354 5.2354 6.8962 6.8962 7.4263 7.4263 8.0449 8.0449 8.5864 8.5864 k = 0.4000 0.2309 0.3004 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.4541 -2.4541 -1.6103 -1.6103 0.7319 0.7319 1.4309 1.4309 4.3419 4.3419 4.3743 4.3743 5.0329 5.0329 5.2140 5.2140 6.8778 6.8778 7.3967 7.3967 7.9424 7.9424 8.5012 8.5012 k = 0.4111 0.2374 0.3004 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.3874 -2.3874 -1.5608 -1.5608 0.6506 0.6506 1.3191 1.3191 4.3550 4.3550 4.3999 4.3999 5.0583 5.0583 5.1949 5.1949 6.8670 6.8670 7.3691 7.3691 7.8440 7.8440 8.4234 8.4234 k = 0.4222 0.2438 0.3004 ( 4930 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.3232 -2.3232 -1.5165 -1.5165 0.5800 0.5800 1.2130 1.2130 4.3381 4.3381 4.4567 4.4567 5.0776 5.0776 5.1781 5.1781 6.8644 6.8644 7.3430 7.3430 7.7506 7.7506 8.3537 8.3537 k = 0.4333 0.2502 0.3004 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2625 -2.2625 -1.4781 -1.4781 0.5209 0.5209 1.1137 1.1137 4.3234 4.3234 4.5114 4.5114 5.0905 5.0905 5.1636 5.1636 6.8704 6.8704 7.3174 7.3174 7.6632 7.6632 8.2924 8.2924 k = 0.4444 0.2566 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2068 -2.2068 -1.4463 -1.4463 0.4741 0.4741 1.0226 1.0226 4.3110 4.3110 4.5631 4.5631 5.0970 5.0970 5.1516 5.1516 6.8853 6.8853 7.2909 7.2909 7.5835 7.5835 8.2400 8.2400 k = 0.4556 0.2630 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1575 -2.1575 -1.4214 -1.4214 0.4398 0.4398 0.9415 0.9415 4.3008 4.3008 4.6102 4.6102 5.0980 5.0980 5.1419 5.1419 6.9090 6.9090 7.2611 7.2611 7.5146 7.5146 8.1968 8.1968 k = 0.4667 0.2694 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1163 -2.1163 -1.4033 -1.4033 0.4171 0.4171 0.8728 0.8728 4.2928 4.2928 4.6509 4.6509 5.0950 5.0950 5.1344 5.1344 6.9411 6.9411 7.2250 7.2250 7.4601 7.4601 8.1630 8.1630 k = 0.4778 0.2758 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0852 -2.0852 -1.3913 -1.3913 0.4042 0.4042 0.8194 0.8194 4.2871 4.2871 4.6829 4.6829 5.0902 5.0902 5.1288 5.1288 6.9808 6.9808 7.1810 7.1810 7.4226 7.4226 8.1387 8.1387 k = 0.4889 0.2823 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.0657 -2.0657 -1.3847 -1.3847 0.3985 0.3985 0.7852 0.7852 4.2837 4.2837 4.7037 4.7037 5.0859 5.0859 5.1254 5.1254 7.0267 7.0267 7.1310 7.1310 7.4017 7.4017 8.1242 8.1242 k = 0.5000 0.2887 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0590 -2.0590 -1.3825 -1.3825 0.3970 0.3970 0.7733 0.7733 4.2825 4.2825 4.7110 4.7110 5.0841 5.0841 5.1243 5.1243 7.0699 7.0699 7.0860 7.0860 7.3950 7.3950 8.1193 8.1193 k = 0.5000 0.2887 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0590 -2.0590 -1.3825 -1.3825 0.3970 0.3970 0.7733 0.7733 4.2825 4.2825 4.7110 4.7110 5.0841 5.0841 5.1243 5.1243 7.0699 7.0699 7.0860 7.0860 7.3950 7.3950 8.1193 8.1193 k = 0.4936 0.2998 0.3004 ( 4964 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.0578 -2.0578 -1.3819 -1.3819 0.3979 0.3979 0.7742 0.7742 4.2657 4.2657 4.7072 4.7072 5.0892 5.0892 5.1154 5.1154 7.0836 7.0836 7.0949 7.0949 7.4009 7.4009 8.1252 8.1252 k = 0.4872 0.3109 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0542 -2.0542 -1.3800 -1.3800 0.4009 0.4009 0.7771 0.7771 4.2176 4.2176 4.6946 4.6946 5.0760 5.0760 5.1178 5.1178 7.1197 7.1197 7.1226 7.1226 7.4196 7.4196 8.1433 8.1433 k = 0.4808 0.3220 0.3004 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0483 -2.0483 -1.3769 -1.3769 0.4059 0.4059 0.7819 0.7819 4.1441 4.1441 4.6688 4.6688 5.0357 5.0357 5.1444 5.1444 7.1555 7.1555 7.1817 7.1817 7.4552 7.4552 8.1748 8.1748 k = 0.4744 0.3331 0.3004 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0400 -2.0400 -1.3727 -1.3727 0.4127 0.4127 0.7885 0.7885 4.0519 4.0519 4.6233 4.6233 4.9943 4.9943 5.1761 5.1761 7.1948 7.1948 7.2539 7.2539 7.5130 7.5130 8.2212 8.2212 k = 0.4679 0.3442 0.3004 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.0293 -2.0293 -1.3673 -1.3673 0.4216 0.4216 0.7970 0.7970 3.9462 3.9462 4.5533 4.5533 4.9632 4.9632 5.2086 5.2086 7.2313 7.2313 7.3318 7.3318 7.5970 7.5970 8.2845 8.2845 k = 0.4615 0.3553 0.3004 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.0163 -2.0163 -1.3609 -1.3609 0.4322 0.4322 0.8071 0.8071 3.8314 3.8314 4.4596 4.4596 4.9459 4.9459 5.2398 5.2398 7.2628 7.2628 7.4090 7.4090 7.7068 7.7068 8.3664 8.3664 k = 0.4551 0.3664 0.3004 ( 4930 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.0010 -2.0010 -1.3535 -1.3535 0.4448 0.4448 0.8190 0.8190 3.7107 3.7107 4.3483 4.3483 4.9402 4.9402 5.2692 5.2692 7.2904 7.2904 7.4810 7.4810 7.8391 7.8391 8.4675 8.4675 k = 0.4487 0.3775 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -1.9834 -1.9834 -1.3454 -1.3454 0.4591 0.4591 0.8323 0.8323 3.5864 3.5864 4.2252 4.2252 4.9430 4.9430 5.2963 5.2963 7.3159 7.3159 7.5454 7.5454 7.9897 7.9897 8.5864 8.5864 k = 0.4423 0.3886 0.3004 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -1.9636 -1.9636 -1.3366 -1.3366 0.4751 0.4751 0.8470 0.8470 3.4606 3.4606 4.0951 4.0951 4.9518 4.9518 5.3214 5.3214 7.3407 7.3407 7.6017 7.6017 8.1553 8.1553 8.7207 8.7207 k = 0.4359 0.3997 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.9415 -1.9415 -1.3273 -1.3273 0.4927 0.4927 0.8629 0.8629 3.3347 3.3347 3.9613 3.9613 4.9649 4.9649 5.3446 5.3446 7.3656 7.3656 7.6507 7.6507 8.3333 8.3333 8.8661 8.8661 k = 0.4295 0.4108 0.3004 ( 4924 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4505 -36.4505 -1.9174 -1.9174 -1.3178 -1.3178 0.5118 0.5118 0.8798 0.8798 3.2100 3.2100 3.8259 3.8259 4.9816 4.9816 5.3660 5.3660 7.3912 7.3912 7.6936 7.6936 8.5216 8.5216 9.0177 9.0177 k = 0.4231 0.4219 0.3004 ( 4928 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8912 -1.8912 -1.3082 -1.3082 0.5324 0.5324 0.8974 0.8974 3.0877 3.0877 3.6909 3.6909 5.0010 5.0010 5.3857 5.3857 7.4178 7.4178 7.7316 7.7316 8.7187 8.7187 9.1694 9.1694 k = 0.4167 0.4330 0.3004 ( 4928 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8630 -1.8630 -1.2989 -1.2989 0.5543 0.5543 0.9153 0.9153 2.9689 2.9689 3.5576 3.5576 5.0229 5.0229 5.4040 5.4040 7.4454 7.4454 7.7657 7.7657 8.9232 8.9232 9.3129 9.3129 k = 0.4103 0.4441 0.3004 ( 4924 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8329 -1.8329 -1.2902 -1.2902 0.5773 0.5773 0.9332 0.9332 2.8544 2.8544 3.4272 3.4272 5.0469 5.0469 5.4206 5.4206 7.4742 7.4742 7.7964 7.7964 9.1338 9.1338 9.4375 9.4375 k = 0.4038 0.4552 0.3004 ( 4936 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8010 -1.8010 -1.2824 -1.2824 0.6014 0.6014 0.9507 0.9507 2.7452 2.7452 3.3010 3.3010 5.0728 5.0728 5.4355 5.4355 7.5040 7.5040 7.8240 7.8240 9.3453 9.3453 9.4385 9.4385 k = 0.3974 0.4663 0.3004 ( 4936 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7674 -1.7674 -1.2760 -1.2760 0.6263 0.6263 0.9670 0.9670 2.6422 2.6422 3.1801 3.1801 5.1002 5.1002 5.4486 5.4486 7.5347 7.5347 7.8486 7.8486 9.3186 9.3186 9.5750 9.5750 k = 0.3910 0.4774 0.3004 ( 4924 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7322 -1.7322 -1.2713 -1.2713 0.6519 0.6519 0.9815 0.9815 2.5462 2.5462 3.0657 3.0657 5.1291 5.1291 5.4595 5.4595 7.5662 7.5662 7.8700 7.8700 9.2161 9.2161 9.5923 9.5923 k = 0.3846 0.4885 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6957 -1.6957 -1.2688 -1.2688 0.6781 0.6781 0.9934 0.9934 2.4581 2.4581 2.9589 2.9589 5.1591 5.1591 5.4681 5.4681 7.5982 7.5982 7.8878 7.8878 9.1203 9.1203 9.5716 9.5716 k = 0.3782 0.4996 0.3004 ( 4930 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6581 -1.6581 -1.2691 -1.2691 0.7047 0.7047 1.0018 1.0018 2.3786 2.3786 2.8612 2.8612 5.1900 5.1900 5.4739 5.4739 7.6304 7.6304 7.9013 7.9013 9.0329 9.0329 9.5328 9.5328 k = 0.3718 0.5107 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6195 -1.6195 -1.2727 -1.2727 0.7316 0.7316 1.0059 1.0059 2.3086 2.3086 2.7738 2.7738 5.2216 5.2216 5.4765 5.4765 7.6625 7.6625 7.9101 7.9101 8.9551 8.9551 9.4861 9.4861 k = 0.3654 0.5218 0.3004 ( 4924 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5802 -1.5802 -1.2800 -1.2800 0.7588 0.7588 1.0046 1.0046 2.2488 2.2488 2.6980 2.6980 5.2535 5.2535 5.4757 5.4757 7.6942 7.6942 7.9134 7.9134 8.8876 8.8876 9.4389 9.4389 k = 0.3590 0.5329 0.3004 ( 4912 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5407 -1.5407 -1.2915 -1.2915 0.7864 0.7864 0.9972 0.9972 2.1995 2.1995 2.6351 2.6351 5.2855 5.2855 5.4709 5.4709 7.7252 7.7252 7.9107 7.9107 8.8314 8.8314 9.3961 9.3961 k = 0.3526 0.5440 0.3004 ( 4908 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5012 -1.5012 -1.3078 -1.3078 0.8145 0.8145 0.9833 0.9833 2.1613 2.1613 2.5860 2.5860 5.3170 5.3170 5.4617 5.4617 7.7552 7.7552 7.9016 7.9016 8.7873 8.7873 9.3607 9.3607 k = 0.3462 0.5551 0.3004 ( 4900 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4623 -1.4623 -1.3292 -1.3292 0.8434 0.8434 0.9629 0.9629 2.1342 2.1342 2.5512 2.5512 5.3478 5.3478 5.4479 5.4479 7.7842 7.7842 7.8864 7.8864 8.7557 8.7557 9.3348 9.3348 k = 0.3397 0.5662 0.3004 ( 4898 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4244 -1.4244 -1.3560 -1.3560 0.8736 0.8736 0.9367 0.9367 2.1182 2.1182 2.5307 2.5307 5.3773 5.3773 5.4291 5.4291 7.8122 7.8122 7.8654 7.8654 8.7370 8.7370 9.3192 9.3192 k = 0.3333 0.5774 0.3004 ( 4890 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3894 -1.3894 -1.3870 -1.3870 0.9033 0.9033 0.9078 0.9078 2.1130 2.1130 2.5241 2.5241 5.4029 5.4029 5.4072 5.4072 7.8387 7.8387 7.8408 7.8408 8.7308 8.7308 9.3140 9.3140 k = 0.3333 0.5774 0.3004 ( 4890 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3894 -1.3894 -1.3870 -1.3870 0.9033 0.9033 0.9078 0.9078 2.1130 2.1130 2.5241 2.5241 5.4029 5.4029 5.4072 5.4072 7.8387 7.8387 7.8408 7.8408 8.7308 8.7308 9.3140 9.3140 k = 0.3269 0.5662 0.3004 ( 4896 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4261 -1.4261 -1.3545 -1.3545 0.8713 0.8713 0.9397 0.9397 2.1180 2.1180 2.5304 2.5304 5.3758 5.3758 5.4304 5.4304 7.8109 7.8109 7.8675 7.8675 8.7367 8.7367 9.3189 9.3189 k = 0.3205 0.5551 0.3004 ( 4902 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4693 -1.4693 -1.3241 -1.3241 0.8360 0.8360 0.9766 0.9766 2.1327 2.1327 2.5485 2.5485 5.3415 5.3415 5.4525 5.4525 7.7806 7.7806 7.8961 7.8961 8.7539 8.7539 9.3331 9.3331 k = 0.3141 0.5440 0.3004 ( 4914 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5178 -1.5178 -1.2979 -1.2979 0.8017 0.8017 1.0168 1.0168 2.1563 2.1563 2.5773 2.5773 5.3021 5.3021 5.4709 5.4709 7.7506 7.7506 7.9267 7.9267 8.7811 8.7811 9.3553 9.3553 k = 0.3077 0.5329 0.3004 ( 4914 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5711 -1.5711 -1.2769 -1.2769 0.7706 0.7706 1.0608 1.0608 2.1880 2.1880 2.6155 2.6155 5.2580 5.2580 5.4849 5.4849 7.7227 7.7227 7.9600 7.9600 8.8174 8.8174 9.3846 9.3846 k = 0.3013 0.5218 0.3004 ( 4918 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6289 -1.6289 -1.2619 -1.2619 0.7446 0.7446 1.1087 1.1087 2.2271 2.2271 2.6620 2.6620 5.2096 5.2096 5.4938 5.4938 7.6986 7.6986 7.9969 7.9969 8.8614 8.8614 9.4198 9.4198 k = 0.2949 0.5107 0.3004 ( 4916 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.6907 -1.6907 -1.2540 -1.2540 0.7258 0.7258 1.1610 1.1610 2.2729 2.2729 2.7158 2.7158 5.1573 5.1573 5.4970 5.4970 7.6798 7.6798 8.0379 8.0379 8.9123 8.9123 9.4597 9.4597 k = 0.2885 0.4996 0.3004 ( 4922 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.7560 -1.7560 -1.2537 -1.2537 0.7156 0.7156 1.2176 1.2176 2.3246 2.3246 2.7760 2.7760 5.1016 5.1016 5.4941 5.4941 7.6675 7.6675 8.0834 8.0834 8.9689 8.9689 9.5033 9.5033 k = 0.2821 0.4885 0.3004 ( 4914 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8242 -1.8242 -1.2616 -1.2616 0.7153 0.7153 1.2786 1.2786 2.3816 2.3816 2.8420 2.8420 5.0430 5.0430 5.4847 5.4847 7.6626 7.6626 8.1336 8.1336 9.0305 9.0305 9.5496 9.5496 k = 0.2756 0.4774 0.3004 ( 4922 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.8950 -1.8950 -1.2778 -1.2778 0.7254 0.7254 1.3441 1.3441 2.4435 2.4435 2.9132 2.9132 4.9821 4.9821 5.4687 5.4687 7.6658 7.6658 8.1887 8.1887 9.0963 9.0963 9.5976 9.5976 k = 0.2692 0.4663 0.3004 ( 4922 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.9677 -1.9677 -1.3021 -1.3021 0.7463 0.7463 1.4138 1.4138 2.5096 2.5096 2.9889 2.9889 4.9195 4.9195 5.4463 5.4463 7.6772 7.6772 8.2485 8.2485 9.1657 9.1657 9.6463 9.6463 k = 0.2628 0.4552 0.3004 ( 4926 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.0419 -2.0419 -1.3342 -1.3342 0.7780 0.7780 1.4877 1.4877 2.5795 2.5795 3.0689 3.0689 4.8556 4.8556 5.4178 5.4178 7.6968 7.6968 8.3131 8.3131 9.2379 9.2379 9.6947 9.6947 k = 0.2564 0.4441 0.3004 ( 4926 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.1173 -2.1173 -1.3731 -1.3731 0.8200 0.8200 1.5656 1.5656 2.6528 2.6528 3.1527 3.1527 4.7912 4.7912 5.3836 5.3836 7.7245 7.7245 8.3822 8.3822 9.3124 9.3124 9.7416 9.7416 k = 0.2500 0.4330 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.1934 -2.1934 -1.4182 -1.4182 0.8716 0.8716 1.6473 1.6473 2.7291 2.7291 3.2400 3.2400 4.7266 4.7266 5.3443 5.3443 7.7596 7.7596 8.4556 8.4556 9.3882 9.3882 9.7861 9.7861 k = 0.2436 0.4219 0.3004 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2699 -2.2699 -1.4685 -1.4685 0.9322 0.9322 1.7327 1.7327 2.8081 2.8081 3.3306 3.3306 4.6624 4.6624 5.3006 5.3006 7.8016 7.8016 8.5331 8.5331 9.4644 9.4644 9.8271 9.8271 k = 0.2372 0.4108 0.3004 ( 4936 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.3464 -2.3464 -1.5229 -1.5229 1.0010 1.0010 1.8214 1.8214 2.8892 2.8892 3.4241 3.4241 4.5993 4.5993 5.2532 5.2532 7.8496 7.8496 8.6143 8.6143 9.5393 9.5393 9.8636 9.8636 k = 0.2308 0.3997 0.3004 ( 4940 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.4227 -2.4227 -1.5808 -1.5808 1.0773 1.0773 1.9132 1.9132 2.9722 2.9722 3.5204 3.5204 4.5377 4.5377 5.2028 5.2028 7.9028 7.9028 8.6991 8.6991 9.6096 9.6096 9.8950 9.8950 k = 0.2244 0.3886 0.3004 ( 4936 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.4985 -2.4985 -1.6412 -1.6412 1.1603 1.1603 2.0078 2.0078 3.0565 3.0565 3.6193 3.6193 4.4784 4.4784 5.1501 5.1501 7.9604 7.9604 8.7869 8.7869 9.6686 9.6686 9.9207 9.9207 k = 0.2179 0.3775 0.3004 ( 4936 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.5736 -2.5736 -1.7035 -1.7035 1.2493 1.2493 2.1049 2.1049 3.1416 3.1416 3.7204 3.7204 4.4221 4.4221 5.0957 5.0957 8.0213 8.0213 8.8773 8.8773 9.7021 9.7021 9.9409 9.9409 k = 0.2115 0.3664 0.3004 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.6478 -2.6478 -1.7670 -1.7670 1.3439 1.3439 2.2041 2.2041 3.2269 3.2269 3.8238 3.8238 4.3698 4.3698 5.0402 5.0402 8.0846 8.0846 8.9697 8.9697 9.6959 9.6959 9.9562 9.9562 k = 0.2051 0.3553 0.3004 ( 4942 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.7208 -2.7208 -1.8312 -1.8312 1.4434 1.4434 2.3049 2.3049 3.3114 3.3114 3.9290 3.9290 4.3227 4.3227 4.9842 4.9842 8.1492 8.1492 9.0628 9.0628 9.6599 9.6599 9.9678 9.9678 k = 0.1987 0.3442 0.3004 ( 4938 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.7926 -2.7926 -1.8956 -1.8956 1.5475 1.5475 2.4066 2.4066 3.3942 3.3942 4.0358 4.0358 4.2825 4.2825 4.9282 4.9282 8.2140 8.2140 9.1545 9.1545 9.6137 9.6137 9.9764 9.9764 k = 0.1923 0.3331 0.3004 ( 4946 PWs) bands (ev): -69.8000 -69.8000 -36.7408 -36.7408 -36.4546 -36.4546 -36.4503 -36.4503 -2.8631 -2.8631 -1.9599 -1.9599 1.6556 1.6556 2.5084 2.5084 3.4736 3.4736 4.1440 4.1440 4.2512 4.2512 4.8729 4.8729 8.2777 8.2777 9.2399 9.2399 9.5709 9.5709 9.9819 9.9819 k = 0.1859 0.3220 0.3004 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -2.9319 -2.9319 -2.0237 -2.0237 1.7675 1.7675 2.6091 2.6091 3.5479 3.5479 4.2309 4.2309 4.2538 4.2538 4.8188 4.8188 8.3393 8.3393 9.3060 9.3060 9.5476 9.5476 9.9754 9.9754 k = 0.1795 0.3109 0.3004 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -2.9992 -2.9992 -2.0866 -2.0866 1.8827 1.8827 2.7072 2.7072 3.6153 3.6153 4.2267 4.2267 4.3623 4.3623 4.7672 4.7672 8.3973 8.3973 9.3290 9.3290 9.5671 9.5671 9.9346 9.9346 k = 0.1731 0.2998 0.3004 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.0646 -3.0646 -2.1486 -2.1486 2.0008 2.0008 2.8005 2.8005 3.6749 3.6749 4.2398 4.2398 4.4686 4.4686 4.7208 4.7208 8.4508 8.4508 9.3109 9.3109 9.6254 9.6254 9.8750 9.8750 k = 0.1667 0.2887 0.3004 ( 4958 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4502 -36.4502 -3.1283 -3.1283 -2.2093 -2.2093 2.1215 2.1215 2.8862 2.8862 3.7279 3.7279 4.2719 4.2719 4.5581 4.5581 4.6938 4.6938 8.4986 8.4986 9.2761 9.2761 9.6930 9.6930 9.8128 9.8128 k = 0.1603 0.2776 0.3004 ( 4942 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.1900 -3.1900 -2.2686 -2.2686 2.2444 2.2444 2.9609 2.9609 3.7790 3.7790 4.3214 4.3214 4.5760 4.5760 4.7412 4.7412 8.5400 8.5400 9.2374 9.2374 9.7467 9.7467 9.7534 9.7534 k = 0.1538 0.2665 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4545 -36.4545 -36.4501 -36.4501 -3.2497 -3.2497 -2.3264 -2.3264 2.3690 2.3690 3.0213 3.0213 3.8346 3.8346 4.3852 4.3852 4.5443 4.5443 4.8412 4.8412 8.5748 8.5748 9.1994 9.1994 9.6912 9.6912 9.7809 9.7809 k = 0.1474 0.2554 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.3073 -3.3073 -2.3824 -2.3824 2.4948 2.4948 3.0649 3.0649 3.9005 3.9005 4.4591 4.4591 4.5062 4.5062 4.9509 4.9509 8.6028 8.6028 9.1638 9.1638 9.6335 9.6335 9.7863 9.7863 k = 0.1410 0.2443 0.3004 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7407 -36.7407 -36.4546 -36.4546 -36.4501 -36.4501 -3.3629 -3.3629 -2.4366 -2.4366 2.6211 2.6211 3.0918 3.0918 3.9798 3.9798 4.4688 4.4688 4.5404 4.5404 5.0627 5.0627 8.6244 8.6244 9.1316 9.1316 9.5780 9.5780 9.7718 9.7718 k = 0.1346 0.2332 0.3004 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4546 -36.4546 -36.4501 -36.4501 -3.4162 -3.4162 -2.4888 -2.4888 2.7472 2.7472 3.1037 3.1037 4.0728 4.0728 4.4354 4.4354 4.6257 4.6257 5.1747 5.1747 8.6402 8.6402 9.1032 9.1032 9.5249 9.5249 9.7456 9.7456 k = 0.1282 0.2221 0.3004 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.4673 -3.4673 -2.5391 -2.5391 2.8720 2.8720 3.1037 3.1037 4.1778 4.1778 4.4070 4.4070 4.7137 4.7137 5.2861 5.2861 8.6510 8.6510 9.0791 9.0791 9.4744 9.4744 9.7129 9.7129 k = 0.1218 0.2110 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.5162 -3.5162 -2.5872 -2.5872 2.9940 2.9940 3.0951 3.0951 4.2922 4.2922 4.3853 4.3853 4.8030 4.8030 5.3962 5.3962 8.6575 8.6575 9.0594 9.0594 9.4268 9.4268 9.6771 9.6771 k = 0.1154 0.1999 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4500 -36.4500 -3.5627 -3.5627 -2.6332 -2.6332 3.0805 3.0805 3.1115 3.1115 4.3711 4.3711 4.4149 4.4149 4.8926 4.8926 5.5044 5.5044 8.6602 8.6602 9.0444 9.0444 9.3823 9.3823 9.6400 9.6400 k = 0.1090 0.1887 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6069 -3.6069 -2.6769 -2.6769 3.0620 3.0620 3.2219 3.2219 4.3688 4.3688 4.5416 4.5416 4.9822 4.9822 5.6102 5.6102 8.6595 8.6595 9.0342 9.0342 9.3413 9.3413 9.6027 9.6027 k = 0.1026 0.1776 0.3004 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6487 -3.6487 -2.7184 -2.7184 3.0411 3.0411 3.3224 3.3224 4.3796 4.3796 4.6719 4.6719 5.0713 5.0713 5.7131 5.7131 8.6555 8.6555 9.0289 9.0289 9.3043 9.3043 9.5660 9.5660 k = 0.0962 0.1665 0.3004 ( 4962 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.6881 -3.6881 -2.7575 -2.7575 3.0189 3.0189 3.4097 3.4097 4.4070 4.4070 4.8036 4.8036 5.1602 5.1602 5.8124 5.8124 8.6477 8.6477 9.0284 9.0284 9.2718 9.2718 9.5303 9.5303 k = 0.0897 0.1554 0.3004 ( 4970 PWs) bands (ev): -69.8000 -69.8000 -36.7406 -36.7406 -36.4545 -36.4545 -36.4499 -36.4499 -3.7251 -3.7251 -2.7943 -2.7943 2.9964 2.9964 3.4812 3.4812 4.4532 4.4532 4.9343 4.9343 5.2497 5.2497 5.9076 5.9076 8.6354 8.6354 9.0327 9.0327 9.2447 9.2447 9.4957 9.4957 k = 0.0833 0.1443 0.3004 ( 4966 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -3.7596 -3.7596 -2.8287 -2.8287 2.9740 2.9740 3.5357 3.5357 4.5191 4.5191 5.0607 5.0607 5.3418 5.3418 5.9981 5.9981 8.6174 8.6174 9.0417 9.0417 9.2238 9.2238 9.4626 9.4626 k = 0.0769 0.1332 0.3004 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4499 -36.4499 -3.7917 -3.7917 -2.8606 -2.8606 2.9523 2.9523 3.5743 3.5743 4.6033 4.6033 5.1784 5.1784 5.4393 5.4393 6.0835 6.0835 8.5922 8.5922 9.0551 9.0551 9.2097 9.2097 9.4308 9.4308 k = 0.0705 0.1221 0.3004 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8212 -3.8212 -2.8901 -2.8901 2.9315 2.9315 3.5993 3.5993 4.7027 4.7027 5.2831 5.2831 5.5457 5.5457 6.1631 6.1631 8.5582 8.5582 9.0725 9.0725 9.2032 9.2032 9.4004 9.4004 k = 0.0641 0.1110 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8482 -3.8482 -2.9171 -2.9171 2.9120 2.9120 3.6141 3.6141 4.8135 4.8135 5.3722 5.3722 5.6620 5.6620 6.2365 6.2365 8.5141 8.5141 9.0934 9.0934 9.2042 9.2042 9.3711 9.3711 k = 0.0577 0.0999 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8727 -3.8727 -2.9416 -2.9416 2.8939 2.8939 3.6216 3.6216 4.9316 4.9316 5.4470 5.4470 5.7856 5.7856 6.3034 6.3034 8.4591 8.4591 9.1171 9.1171 9.2124 9.2124 9.3427 9.3427 k = 0.0513 0.0888 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7405 -36.7405 -36.4545 -36.4545 -36.4498 -36.4498 -3.8947 -3.8947 -2.9635 -2.9635 2.8774 2.8774 3.6242 3.6242 5.0536 5.0536 5.5097 5.5097 5.9124 5.9124 6.3634 6.3634 8.3933 8.3933 9.1427 9.1427 9.2265 9.2265 9.3145 9.3145 k = 0.0449 0.0777 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4545 -36.4545 -36.4497 -36.4497 -3.9140 -3.9140 -2.9829 -2.9829 2.8626 2.8626 3.6237 3.6237 5.1760 5.1760 5.5627 5.5627 6.0385 6.0385 6.4163 6.4163 8.3181 8.3181 9.1689 9.1689 9.2450 9.2450 9.2861 9.2861 k = 0.0385 0.0666 0.3004 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9309 -3.9309 -2.9998 -2.9998 2.8496 2.8496 3.6215 3.6215 5.2955 5.2955 5.6073 5.6073 6.1602 6.1602 6.4620 6.4620 8.2362 8.2362 9.1923 9.1923 9.2544 9.2544 9.2694 9.2694 k = 0.0321 0.0555 0.3004 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9451 -3.9451 -3.0140 -3.0140 2.8385 2.8385 3.6184 3.6184 5.4085 5.4085 5.6443 5.6443 6.2739 6.2739 6.5004 6.5004 8.1518 8.1518 9.1948 9.1948 9.2424 9.2424 9.2897 9.2897 k = 0.0256 0.0444 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9568 -3.9568 -3.0257 -3.0257 2.8293 2.8293 3.6152 3.6152 5.5110 5.5110 5.6743 5.6743 6.3757 6.3757 6.5317 6.5317 8.0701 8.0701 9.1596 9.1596 9.2583 9.2583 9.3088 9.3088 k = 0.0192 0.0333 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9659 -3.9659 -3.0348 -3.0348 2.8222 2.8222 3.6123 3.6123 5.5982 5.5982 5.6978 5.6978 6.4611 6.4611 6.5561 6.5561 7.9970 7.9970 9.1139 9.1139 9.2784 9.2784 9.3210 9.3210 k = 0.0128 0.0222 0.3004 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9724 -3.9724 -3.0413 -3.0413 2.8170 2.8170 3.6100 3.6100 5.6643 5.6643 5.7158 5.7158 6.5252 6.5252 6.5745 6.5745 7.9388 7.9388 9.0710 9.0710 9.2957 9.2957 9.3224 9.3224 k = 0.0064 0.0111 0.3004 ( 4944 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9763 -3.9763 -3.0452 -3.0452 2.8139 2.8139 3.6085 3.6085 5.7026 5.7026 5.7303 5.7303 6.5618 6.5618 6.5893 6.5893 7.9011 7.9011 9.0407 9.0407 9.3068 9.3068 9.3193 9.3193 k = 0.0000 0.0000 0.3004 ( 4940 PWs) bands (ev): -69.8000 -69.8000 -36.7404 -36.7404 -36.4544 -36.4544 -36.4497 -36.4497 -3.9776 -3.9776 -3.0465 -3.0465 2.8129 2.8129 3.6080 3.6080 5.7129 5.7129 5.7382 5.7382 6.5716 6.5716 6.5970 6.5970 7.8880 7.8880 9.0298 9.0298 9.3089 9.3089 9.3198 9.3198 k = 0.5000 0.2887 0.3004 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0590 -2.0590 -1.3825 -1.3825 0.3970 0.3970 0.7733 0.7733 4.2825 4.2825 4.7110 4.7110 5.0841 5.0841 5.1243 5.1243 7.0699 7.0699 7.0860 7.0860 7.3950 7.3950 8.1193 8.1193 k = 0.5000 0.2887 0.2879 ( 4958 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.0605 -2.0605 -1.3814 -1.3814 0.3961 0.3961 0.7783 0.7783 4.2805 4.2805 4.6857 4.6857 5.0956 5.0956 5.1284 5.1284 7.0097 7.0097 7.1425 7.1425 7.4014 7.4014 8.1371 8.1371 k = 0.5000 0.2887 0.2754 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.0647 -2.0647 -1.3782 -1.3782 0.3937 0.3937 0.7931 0.7931 4.2747 4.2747 4.6201 4.6201 5.1186 5.1186 5.1411 5.1411 6.9511 6.9511 7.1813 7.1813 7.4320 7.4320 8.1881 8.1881 k = 0.5000 0.2887 0.2629 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.0716 -2.0716 -1.3730 -1.3730 0.3908 0.3908 0.8167 0.8167 4.2652 4.2652 4.5308 4.5308 5.1388 5.1388 5.1589 5.1589 6.9082 6.9082 7.1825 7.1825 7.4989 7.4989 8.2672 8.2672 k = 0.5000 0.2887 0.2504 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.0809 -2.0809 -1.3663 -1.3663 0.3884 0.3884 0.8480 0.8480 4.2527 4.2527 4.4282 4.4282 5.1496 5.1496 5.1766 5.1766 6.8845 6.8845 7.1597 7.1597 7.5913 7.5913 8.3686 8.3686 k = 0.5000 0.2887 0.2379 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.0922 -2.0922 -1.3582 -1.3582 0.3875 0.3875 0.8858 0.8858 4.2377 4.2377 4.3180 4.3180 5.1384 5.1384 5.2010 5.2010 6.8796 6.8796 7.1302 7.1302 7.6962 7.6962 8.4879 8.4879 k = 0.5000 0.2887 0.2253 ( 4934 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.1051 -2.1051 -1.3494 -1.3494 0.3891 0.3891 0.9290 0.9290 4.2032 4.2032 4.2211 4.2211 5.1039 5.1039 5.2315 5.2315 6.8867 6.8867 7.1077 7.1077 7.8074 7.8074 8.6217 8.6217 k = 0.5000 0.2887 0.2128 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1192 -2.1192 -1.3402 -1.3402 0.3938 0.3938 0.9768 0.9768 4.0867 4.0867 4.2026 4.2026 5.0495 5.0495 5.2661 5.2661 6.8911 6.8911 7.1081 7.1081 7.9222 7.9222 8.7674 8.7674 k = 0.5000 0.2887 0.2003 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1342 -2.1342 -1.3309 -1.3309 0.4020 0.4020 1.0284 1.0284 3.9694 3.9694 4.1836 4.1836 4.9789 4.9789 5.3038 5.3038 6.8791 6.8791 7.1433 7.1433 8.0391 8.0391 8.9230 8.9230 k = 0.5000 0.2887 0.1878 ( 4940 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.1497 -2.1497 -1.3219 -1.3219 0.4140 0.4140 1.0831 1.0831 3.8526 3.8526 4.1642 4.1642 4.8959 4.8959 5.3438 5.3438 6.8528 6.8528 7.2081 7.2081 8.1572 8.1572 9.0870 9.0870 k = 0.5000 0.2887 0.1753 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1653 -2.1653 -1.3134 -1.3134 0.4299 0.4299 1.1402 1.1402 3.7372 3.7372 4.1449 4.1449 4.8042 4.8042 5.3855 5.3855 6.8200 6.8200 7.2919 7.2919 8.2755 8.2755 9.2581 9.2581 k = 0.5000 0.2887 0.1627 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1809 -2.1809 -1.3057 -1.3057 0.4496 0.4496 1.1993 1.1993 3.6242 3.6242 4.1259 4.1259 4.7068 4.7068 5.4282 5.4282 6.7854 6.7854 7.3874 7.3874 8.3929 8.3929 9.4351 9.4351 k = 0.5000 0.2887 0.1502 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.1961 -2.1961 -1.2988 -1.2988 0.4729 0.4729 1.2597 1.2597 3.5143 3.5143 4.1075 4.1075 4.6062 4.6062 5.4713 5.4713 6.7514 6.7514 7.4903 7.4903 8.5082 8.5082 9.6171 9.6171 k = 0.5000 0.2887 0.1377 ( 4960 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -2.2108 -2.2108 -1.2928 -1.2928 0.4993 0.4993 1.3207 1.3207 3.4083 3.4083 4.0900 4.0900 4.5045 4.5045 5.5142 5.5142 6.7189 6.7189 7.5977 7.5977 8.6192 8.6192 9.7313 9.7313 k = 0.5000 0.2887 0.1252 ( 4956 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -2.2246 -2.2246 -1.2878 -1.2878 0.5284 0.5284 1.3816 1.3816 3.3070 3.3070 4.0736 4.0736 4.4035 4.4035 5.5564 5.5564 6.6887 6.6887 7.7079 7.7079 8.7237 8.7237 9.6353 9.6353 k = 0.5000 0.2887 0.1127 ( 4954 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2376 -2.2376 -1.2836 -1.2836 0.5595 0.5595 1.4417 1.4417 3.2114 3.2114 4.0584 4.0584 4.3048 4.3048 5.5972 5.5972 6.6609 6.6609 7.8195 7.8195 8.8186 8.8186 9.5457 9.5457 k = 0.5000 0.2887 0.1001 ( 4946 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2496 -2.2496 -1.2802 -1.2802 0.5919 0.5919 1.4999 1.4999 3.1223 3.1223 4.0444 4.0444 4.2099 4.2099 5.6361 5.6361 6.6359 6.6359 7.9315 7.9315 8.9002 8.9002 9.4633 9.4633 k = 0.5000 0.2887 0.0876 ( 4952 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.2603 -2.2603 -1.2775 -1.2775 0.6246 0.6246 1.5553 1.5553 3.0408 3.0408 4.0319 4.0319 4.1202 4.1202 5.6723 5.6723 6.6136 6.6136 8.0428 8.0428 8.9650 8.9650 9.3886 9.3886 k = 0.5000 0.2887 0.0751 ( 4948 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2699 -2.2699 -1.2755 -1.2755 0.6566 0.6566 1.6067 1.6067 2.9677 2.9677 4.0209 4.0209 4.0373 4.0373 5.7054 5.7054 6.5942 6.5942 8.1525 8.1525 9.0095 9.0095 9.3222 9.3222 k = 0.5000 0.2887 0.0626 ( 4950 PWs) bands (ev): -69.8000 -69.8000 -36.7409 -36.7409 -36.4547 -36.4547 -36.4504 -36.4504 -2.2780 -2.2780 -1.2739 -1.2739 0.6868 0.6868 1.6528 1.6528 2.9043 2.9043 3.9627 3.9627 4.0116 4.0116 5.7346 5.7346 6.5778 6.5778 8.2596 8.2596 9.0318 9.0318 9.2649 9.2649 k = 0.5000 0.2887 0.0501 ( 4942 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4504 -36.4504 -2.2848 -2.2848 -1.2728 -1.2728 0.7139 0.7139 1.6925 1.6925 2.8514 2.8514 3.8982 3.8982 4.0039 4.0039 5.7594 5.7594 6.5643 6.5643 8.3626 8.3626 9.0321 9.0321 9.2170 9.2170 k = 0.5000 0.2887 0.0376 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2901 -2.2901 -1.2721 -1.2721 0.7366 0.7366 1.7246 1.7246 2.8097 2.8097 3.8456 3.8456 3.9978 3.9978 5.7793 5.7793 6.5538 6.5538 8.4591 8.4591 9.0132 9.0132 9.1792 9.1792 k = 0.5000 0.2887 0.0250 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2939 -2.2939 -1.2716 -1.2716 0.7538 0.7538 1.7481 1.7481 2.7797 2.7797 3.8066 3.8066 3.9934 3.9934 5.7939 5.7939 6.5463 6.5463 8.5446 8.5446 8.9810 8.9810 9.1518 9.1518 k = 0.5000 0.2887 0.0125 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2963 -2.2963 -1.2713 -1.2713 0.7646 0.7646 1.7624 1.7624 2.7618 2.7618 3.7824 3.7824 3.9908 3.9908 5.8028 5.8028 6.5418 6.5418 8.6097 8.6097 8.9470 8.9470 9.1352 9.1352 k = 0.5000 0.2887-0.0000 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7408 -36.7408 -36.4546 -36.4546 -36.4504 -36.4504 -2.2970 -2.2970 -1.2712 -1.2712 0.7683 0.7683 1.7673 1.7673 2.7558 2.7558 3.7743 3.7743 3.9899 3.9899 5.8058 5.8058 6.5403 6.5403 8.6359 8.6359 8.9310 8.9310 9.1296 9.1296 k = 0.3333 0.5774-0.0000 ( 4956 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.5195 -1.5195 -1.5171 -1.5171 1.5937 1.5937 1.6652 1.6652 1.6717 1.6717 3.6155 3.6155 3.6167 3.6167 3.6490 3.6490 6.2642 6.2642 11.0724 11.0724 11.0774 11.0774 11.2977 11.2977 k = 0.3333 0.5774 0.0125 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.5190 -1.5190 -1.5166 -1.5166 1.5949 1.5949 1.6604 1.6604 1.6669 1.6669 3.6224 3.6224 3.6242 3.6242 3.6447 3.6447 6.2718 6.2718 11.0354 11.0354 11.0402 11.0402 11.2982 11.2982 k = 0.3333 0.5774 0.0250 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5175 -1.5175 -1.5151 -1.5151 1.5985 1.5985 1.6463 1.6463 1.6527 1.6527 3.6264 3.6264 3.6463 3.6463 3.6481 3.6481 6.2942 6.2942 10.9376 10.9376 10.9417 10.9417 11.2996 11.2996 k = 0.3333 0.5774 0.0376 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5151 -1.5151 -1.5127 -1.5127 1.6045 1.6045 1.6236 1.6236 1.6299 1.6299 3.6037 3.6037 3.6825 3.6825 3.6830 3.6830 6.3311 6.3311 10.8017 10.8017 10.8052 10.8052 11.3020 11.3020 k = 0.3333 0.5774 0.0501 ( 4944 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5117 -1.5117 -1.5093 -1.5093 1.5933 1.5933 1.5993 1.5993 1.6131 1.6131 3.5713 3.5713 3.7315 3.7315 3.7319 3.7319 6.3816 6.3816 10.6439 10.6439 10.6468 10.6468 11.3050 11.3050 k = 0.3333 0.5774 0.0626 ( 4929 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5074 -1.5074 -1.5050 -1.5050 1.5568 1.5568 1.5627 1.5627 1.6238 1.6238 3.5312 3.5312 3.7921 3.7921 3.7926 3.7926 6.4448 6.4448 10.4736 10.4736 10.4760 10.4760 11.3084 11.3084 k = 0.3333 0.5774 0.0751 ( 4929 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.5023 -1.5023 -1.4999 -1.4999 1.5153 1.5153 1.5211 1.5211 1.6369 1.6369 3.4847 3.4847 3.8628 3.8628 3.8636 3.8636 6.5195 6.5195 10.2961 10.2961 10.2981 10.2981 11.3117 11.3117 k = 0.3333 0.5774 0.0876 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.4964 -1.4964 -1.4940 -1.4940 1.4701 1.4701 1.4758 1.4758 1.6523 1.6523 3.4327 3.4327 3.9425 3.9425 3.9434 3.9434 6.6046 6.6046 10.1148 10.1148 10.1164 10.1164 11.3137 11.3137 k = 0.3333 0.5774 0.1001 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.4898 -1.4898 -1.4874 -1.4874 1.4225 1.4225 1.4280 1.4280 1.6701 1.6701 3.3764 3.3764 4.0296 4.0296 4.0307 4.0307 6.6993 6.6993 9.9318 9.9318 9.9331 9.9331 11.3125 11.3125 k = 0.3333 0.5774 0.1127 ( 4950 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4506 -36.4506 -1.4826 -1.4826 -1.4802 -1.4802 1.3734 1.3734 1.3788 1.3788 1.6901 1.6901 3.3166 3.3166 4.1231 4.1231 4.1244 4.1244 6.8024 6.8024 9.7487 9.7487 9.7498 9.7498 11.3042 11.3042 k = 0.3333 0.5774 0.1252 ( 4947 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.4749 -1.4749 -1.4725 -1.4725 1.3239 1.3239 1.3292 1.3292 1.7124 1.7124 3.2544 3.2544 4.2218 4.2218 4.2233 4.2233 6.9131 6.9131 9.5668 9.5668 9.5676 9.5676 11.2799 11.2799 k = 0.3333 0.5774 0.1377 ( 4935 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4668 -1.4668 -1.4644 -1.4644 1.2748 1.2748 1.2799 1.2799 1.7368 1.7368 3.1904 3.1904 4.3247 4.3247 4.3264 4.3264 7.0306 7.0306 9.3871 9.3871 9.3876 9.3876 11.2235 11.2235 k = 0.3333 0.5774 0.1502 ( 4953 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.4584 -1.4584 -1.4560 -1.4560 1.2267 1.2267 1.2318 1.2318 1.7634 1.7634 3.1253 3.1253 4.4307 4.4307 4.4326 4.4326 7.1543 7.1543 9.2105 9.2105 9.2108 9.2108 11.1218 11.1218 k = 0.3333 0.5774 0.1627 ( 4953 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.4499 -1.4499 -1.4475 -1.4475 1.1804 1.1804 1.1853 1.1853 1.7919 1.7919 3.0598 3.0598 4.5387 4.5387 4.5408 4.5408 7.2835 7.2835 9.0378 9.0378 9.0379 9.0379 10.9835 10.9835 k = 0.3333 0.5774 0.1753 ( 4941 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4547 -36.4547 -36.4505 -36.4505 -1.4414 -1.4414 -1.4390 -1.4390 1.1363 1.1363 1.1412 1.1412 1.8224 1.8224 2.9945 2.9945 4.6478 4.6478 4.6501 4.6501 7.4176 7.4176 8.8701 8.8701 8.8702 8.8702 10.8248 10.8248 k = 0.3333 0.5774 0.1878 ( 4935 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4331 -1.4331 -1.4307 -1.4307 1.0950 1.0950 1.0998 1.0998 1.8546 1.8546 2.9298 2.9298 4.7567 4.7567 4.7592 4.7592 7.5561 7.5561 8.7083 8.7083 8.7087 8.7087 10.6561 10.6561 k = 0.3333 0.5774 0.2003 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4251 -1.4251 -1.4226 -1.4226 1.0569 1.0569 1.0616 1.0616 1.8883 1.8883 2.8664 2.8664 4.8639 4.8639 4.8667 4.8667 7.6984 7.6984 8.5539 8.5539 8.5545 8.5545 10.4826 10.4826 k = 0.3333 0.5774 0.2128 ( 4938 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4175 -1.4175 -1.4151 -1.4151 1.0223 1.0223 1.0270 1.0270 1.9231 1.9231 2.8047 2.8047 4.9680 4.9680 4.9710 4.9710 7.8440 7.8440 8.4084 8.4084 8.4092 8.4092 10.3073 10.3073 k = 0.3333 0.5774 0.2253 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4106 -1.4106 -1.4082 -1.4082 0.9917 0.9917 0.9963 0.9963 1.9587 1.9587 2.7454 2.7454 5.0669 5.0669 5.0701 5.0701 7.9921 7.9921 8.2737 8.2737 8.2747 8.2747 10.1321 10.1321 k = 0.3333 0.5774 0.2379 ( 4932 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.4045 -1.4045 -1.4021 -1.4021 0.9652 0.9652 0.9698 0.9698 1.9944 1.9944 2.6895 2.6895 5.1583 5.1583 5.1618 5.1618 8.1411 8.1411 8.1527 8.1527 8.1533 8.1533 9.9587 9.9587 k = 0.3333 0.5774 0.2504 ( 4923 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3992 -1.3992 -1.3968 -1.3968 0.9432 0.9432 0.9478 0.9478 2.0290 2.0290 2.6382 2.6382 5.2396 5.2396 5.2434 5.2434 8.0459 8.0459 8.0475 8.0475 8.2914 8.2914 9.7894 9.7894 k = 0.3333 0.5774 0.2629 ( 4899 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3950 -1.3950 -1.3926 -1.3926 0.9259 0.9259 0.9304 0.9304 2.0610 2.0610 2.5930 2.5930 5.3077 5.3077 5.3117 5.3117 7.9586 7.9586 7.9604 7.9604 8.4379 8.4379 9.6273 9.6273 k = 0.3333 0.5774 0.2754 ( 4902 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3920 -1.3920 -1.3895 -1.3895 0.9134 0.9134 0.9179 0.9179 2.0879 2.0879 2.5567 2.5567 5.3594 5.3594 5.3635 5.3635 7.8932 7.8932 7.8951 7.8951 8.5745 8.5745 9.4794 9.4794 k = 0.3333 0.5774 0.2879 ( 4899 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3901 -1.3901 -1.3877 -1.3877 0.9058 0.9058 0.9103 0.9103 2.1063 2.1063 2.5326 2.5326 5.3918 5.3918 5.3961 5.3961 7.8526 7.8526 7.8546 7.8546 8.6844 8.6844 9.3627 9.3627 k = 0.3333 0.5774 0.3004 ( 4890 PWs) bands (ev): -69.7999 -69.7999 -36.7409 -36.7409 -36.4546 -36.4546 -36.4505 -36.4505 -1.3894 -1.3894 -1.3870 -1.3870 0.9033 0.9033 0.9078 0.9078 2.1130 2.1130 2.5241 2.5241 5.4029 5.4029 5.4072 5.4072 7.8387 7.8387 7.8408 7.8408 8.7308 8.7308 9.3140 9.3140 Writing output data file MgxAlSix2.save init_run : 0.30s CPU 0.44s WALL ( 1 calls) electrons : 91.17s CPU 92.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 91.16s CPU 92.81s 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 : 0.09s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 327 calls) cegterg : 82.17s CPU 83.43s WALL ( 440 calls) Called by sum_band: Called by *egterg: h_psi : 50.56s CPU 51.34s WALL ( 7173 calls) s_psi : 3.52s CPU 3.63s WALL ( 7173 calls) g_psi : 0.18s CPU 0.17s WALL ( 6406 calls) cdiaghg : 25.12s CPU 25.50s WALL ( 6733 calls) cegterg:over : 2.94s CPU 3.04s WALL ( 6406 calls) cegterg:upda : 2.78s CPU 2.92s WALL ( 6406 calls) cegterg:last : 1.72s CPU 1.71s WALL ( 1263 calls) cdiaghg:chol : 1.46s CPU 1.46s WALL ( 6733 calls) cdiaghg:inve : 0.72s CPU 0.67s WALL ( 6733 calls) cdiaghg:para : 1.30s CPU 1.47s WALL ( 13466 calls) Called by h_psi: h_psi:vloc : 42.47s CPU 43.17s WALL ( 7173 calls) h_psi:vnl : 7.96s CPU 8.05s WALL ( 7173 calls) add_vuspsi : 4.16s CPU 4.26s WALL ( 7173 calls) General routines calbec : 3.78s CPU 3.77s WALL ( 7173 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.42s CPU 39.98s WALL ( 496816 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.16s WALL ( 654 calls) Parallel routines fft_scatter : 14.64s CPU 14.71s WALL ( 496839 calls) PWSCF : 1m43.04s CPU 1m54.08s WALL This run was terminated on: 18:31: 2 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=