Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:23 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: ./MgxAlH4x2.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 71 43 12 3285 1554 238 Max 72 44 13 3292 1578 243 Sum 2563 1573 439 118359 56453 8591 bravais-lattice index = 14 lattice parameter (alat) = 9.8324 a.u. unit-cell volume = 923.9802 (a.u.)^3 number of atoms/cell = 11 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)= 9.832414 celldm(2)= 1.000000 celldm(3)= 1.122410 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 1.122410 ) 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 0.890940 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) Al 3.00 26.98150 Al( 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= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0142857 0.0082479 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0285714 0.0164957 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0428571 0.0247436 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0571429 0.0329914 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0857143 0.0494872 -0.0000000), wk = 0.0035211 k( 8) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0035211 k( 9) = ( 0.1142857 0.0659829 -0.0000000), wk = 0.0035211 k( 10) = ( 0.1285714 0.0742307 -0.0000000), wk = 0.0035211 k( 11) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0035211 k( 12) = ( 0.1571429 0.0907265 -0.0000000), wk = 0.0035211 k( 13) = ( 0.1714286 0.0989743 -0.0000000), wk = 0.0035211 k( 14) = ( 0.1857143 0.1072222 -0.0000000), wk = 0.0035211 k( 15) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0035211 k( 16) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0035211 k( 17) = ( 0.2285714 0.1319658 -0.0000000), wk = 0.0035211 k( 18) = ( 0.2428571 0.1402136 -0.0000000), wk = 0.0035211 k( 19) = ( 0.2571429 0.1484615 -0.0000000), wk = 0.0035211 k( 20) = ( 0.2714286 0.1567094 -0.0000000), wk = 0.0035211 k( 21) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0035211 k( 22) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0035211 k( 23) = ( 0.3142857 0.1814529 -0.0000000), wk = 0.0035211 k( 24) = ( 0.3285714 0.1897008 -0.0000000), wk = 0.0035211 k( 25) = ( 0.3428571 0.1979487 -0.0000000), wk = 0.0035211 k( 26) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0035211 k( 27) = ( 0.3714286 0.2144444 -0.0000000), wk = 0.0035211 k( 28) = ( 0.3857143 0.2226922 -0.0000000), wk = 0.0035211 k( 29) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0035211 k( 30) = ( 0.4142857 0.2391880 -0.0000000), wk = 0.0035211 k( 31) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0035211 k( 32) = ( 0.4428571 0.2556837 -0.0000000), wk = 0.0035211 k( 33) = ( 0.4571429 0.2639316 -0.0000000), wk = 0.0035211 k( 34) = ( 0.4714286 0.2721794 -0.0000000), wk = 0.0035211 k( 35) = ( 0.4857143 0.2804273 -0.0000000), wk = 0.0035211 k( 36) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 37) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 38) = ( 0.4920635 0.3024216 -0.0000000), wk = 0.0035211 k( 39) = ( 0.4841270 0.3161680 -0.0000000), wk = 0.0035211 k( 40) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0035211 k( 41) = ( 0.4682540 0.3436609 -0.0000000), wk = 0.0035211 k( 42) = ( 0.4603175 0.3574073 -0.0000000), wk = 0.0035211 k( 43) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0035211 k( 44) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0035211 k( 45) = ( 0.4365079 0.3986466 -0.0000000), wk = 0.0035211 k( 46) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0035211 k( 47) = ( 0.4206349 0.4261395 -0.0000000), wk = 0.0035211 k( 48) = ( 0.4126984 0.4398859 -0.0000000), wk = 0.0035211 k( 49) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0035211 k( 50) = ( 0.3968254 0.4673788 -0.0000000), wk = 0.0035211 k( 51) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0035211 k( 52) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0035211 k( 53) = ( 0.3730159 0.5086181 -0.0000000), wk = 0.0035211 k( 54) = ( 0.3650794 0.5223645 -0.0000000), wk = 0.0035211 k( 55) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0035211 k( 56) = ( 0.3492063 0.5498574 -0.0000000), wk = 0.0035211 k( 57) = ( 0.3412698 0.5636038 -0.0000000), wk = 0.0035211 k( 58) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 59) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 60) = ( 0.3252032 0.5632686 -0.0000000), wk = 0.0035211 k( 61) = ( 0.3170732 0.5491868 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3089431 0.5351051 -0.0000000), wk = 0.0035211 k( 63) = ( 0.3008130 0.5210234 -0.0000000), wk = 0.0035211 k( 64) = ( 0.2926829 0.5069417 -0.0000000), wk = 0.0035211 k( 65) = ( 0.2845529 0.4928600 -0.0000000), wk = 0.0035211 k( 66) = ( 0.2764228 0.4787783 -0.0000000), wk = 0.0035211 k( 67) = ( 0.2682927 0.4646966 -0.0000000), wk = 0.0035211 k( 68) = ( 0.2601626 0.4506148 -0.0000000), wk = 0.0035211 k( 69) = ( 0.2520325 0.4365331 -0.0000000), wk = 0.0035211 k( 70) = ( 0.2439024 0.4224514 -0.0000000), wk = 0.0035211 k( 71) = ( 0.2357724 0.4083697 -0.0000000), wk = 0.0035211 k( 72) = ( 0.2276423 0.3942880 -0.0000000), wk = 0.0035211 k( 73) = ( 0.2195122 0.3802063 -0.0000000), wk = 0.0035211 k( 74) = ( 0.2113821 0.3661246 -0.0000000), wk = 0.0035211 k( 75) = ( 0.2032520 0.3520428 -0.0000000), wk = 0.0035211 k( 76) = ( 0.1951219 0.3379611 -0.0000000), wk = 0.0035211 k( 77) = ( 0.1869919 0.3238794 -0.0000000), wk = 0.0035211 k( 78) = ( 0.1788618 0.3097977 -0.0000000), wk = 0.0035211 k( 79) = ( 0.1707317 0.2957160 -0.0000000), wk = 0.0035211 k( 80) = ( 0.1626016 0.2816343 -0.0000000), wk = 0.0035211 k( 81) = ( 0.1544715 0.2675526 -0.0000000), wk = 0.0035211 k( 82) = ( 0.1463415 0.2534708 -0.0000000), wk = 0.0035211 k( 83) = ( 0.1382114 0.2393891 -0.0000000), wk = 0.0035211 k( 84) = ( 0.1300813 0.2253074 -0.0000000), wk = 0.0035211 k( 85) = ( 0.1219512 0.2112257 -0.0000000), wk = 0.0035211 k( 86) = ( 0.1138211 0.1971440 -0.0000000), wk = 0.0035211 k( 87) = ( 0.1056911 0.1830623 -0.0000000), wk = 0.0035211 k( 88) = ( 0.0975610 0.1689806 -0.0000000), wk = 0.0035211 k( 89) = ( 0.0894309 0.1548988 -0.0000000), wk = 0.0035211 k( 90) = ( 0.0813008 0.1408171 -0.0000000), wk = 0.0035211 k( 91) = ( 0.0731707 0.1267354 -0.0000000), wk = 0.0035211 k( 92) = ( 0.0650407 0.1126537 -0.0000000), wk = 0.0035211 k( 93) = ( 0.0569106 0.0985720 -0.0000000), wk = 0.0035211 k( 94) = ( 0.0487805 0.0844903 -0.0000000), wk = 0.0035211 k( 95) = ( 0.0406504 0.0704086 -0.0000000), wk = 0.0035211 k( 96) = ( 0.0325203 0.0563269 -0.0000000), wk = 0.0035211 k( 97) = ( 0.0243902 0.0422451 -0.0000000), wk = 0.0035211 k( 98) = ( 0.0162602 0.0281634 -0.0000000), wk = 0.0035211 k( 99) = ( 0.0081301 0.0140817 -0.0000000), wk = 0.0035211 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 102) = ( 0.0000000 0.0000000 0.0164989), wk = 0.0035211 k( 103) = ( 0.0000000 0.0000000 0.0329978), wk = 0.0035211 k( 104) = ( 0.0000000 0.0000000 0.0494967), wk = 0.0035211 k( 105) = ( 0.0000000 0.0000000 0.0659956), wk = 0.0035211 k( 106) = ( 0.0000000 0.0000000 0.0824944), wk = 0.0035211 k( 107) = ( 0.0000000 0.0000000 0.0989933), wk = 0.0035211 k( 108) = ( 0.0000000 0.0000000 0.1154922), wk = 0.0035211 k( 109) = ( 0.0000000 0.0000000 0.1319911), wk = 0.0035211 k( 110) = ( 0.0000000 0.0000000 0.1484900), wk = 0.0035211 k( 111) = ( 0.0000000 0.0000000 0.1649889), wk = 0.0035211 k( 112) = ( 0.0000000 0.0000000 0.1814878), wk = 0.0035211 k( 113) = ( 0.0000000 0.0000000 0.1979867), wk = 0.0035211 k( 114) = ( 0.0000000 0.0000000 0.2144856), wk = 0.0035211 k( 115) = ( 0.0000000 0.0000000 0.2309845), wk = 0.0035211 k( 116) = ( 0.0000000 0.0000000 0.2474834), wk = 0.0035211 k( 117) = ( 0.0000000 0.0000000 0.2639822), wk = 0.0035211 k( 118) = ( 0.0000000 0.0000000 0.2804811), wk = 0.0035211 k( 119) = ( 0.0000000 0.0000000 0.2969800), wk = 0.0035211 k( 120) = ( 0.0000000 0.0000000 0.3134789), wk = 0.0035211 k( 121) = ( 0.0000000 0.0000000 0.3299778), wk = 0.0035211 k( 122) = ( 0.0000000 0.0000000 0.3464767), wk = 0.0035211 k( 123) = ( 0.0000000 0.0000000 0.3629756), wk = 0.0035211 k( 124) = ( 0.0000000 0.0000000 0.3794745), wk = 0.0035211 k( 125) = ( 0.0000000 0.0000000 0.3959734), wk = 0.0035211 k( 126) = ( 0.0000000 0.0000000 0.4124723), wk = 0.0035211 k( 127) = ( 0.0000000 0.0000000 0.4289711), wk = 0.0035211 k( 128) = ( 0.0000000 0.0000000 0.4454700), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.4454700), wk = 0.0035211 k( 130) = ( 0.0142857 0.0082479 0.4454700), wk = 0.0035211 k( 131) = ( 0.0285714 0.0164957 0.4454700), wk = 0.0035211 k( 132) = ( 0.0428571 0.0247436 0.4454700), wk = 0.0035211 k( 133) = ( 0.0571429 0.0329914 0.4454700), wk = 0.0035211 k( 134) = ( 0.0714286 0.0412393 0.4454700), wk = 0.0035211 k( 135) = ( 0.0857143 0.0494872 0.4454700), wk = 0.0035211 k( 136) = ( 0.1000000 0.0577350 0.4454700), wk = 0.0035211 k( 137) = ( 0.1142857 0.0659829 0.4454700), wk = 0.0035211 k( 138) = ( 0.1285714 0.0742307 0.4454700), wk = 0.0035211 k( 139) = ( 0.1428571 0.0824786 0.4454700), wk = 0.0035211 k( 140) = ( 0.1571429 0.0907265 0.4454700), wk = 0.0035211 k( 141) = ( 0.1714286 0.0989743 0.4454700), wk = 0.0035211 k( 142) = ( 0.1857143 0.1072222 0.4454700), wk = 0.0035211 k( 143) = ( 0.2000000 0.1154701 0.4454700), wk = 0.0035211 k( 144) = ( 0.2142857 0.1237179 0.4454700), wk = 0.0035211 k( 145) = ( 0.2285714 0.1319658 0.4454700), wk = 0.0035211 k( 146) = ( 0.2428571 0.1402136 0.4454700), wk = 0.0035211 k( 147) = ( 0.2571429 0.1484615 0.4454700), wk = 0.0035211 k( 148) = ( 0.2714286 0.1567094 0.4454700), wk = 0.0035211 k( 149) = ( 0.2857143 0.1649572 0.4454700), wk = 0.0035211 k( 150) = ( 0.3000000 0.1732051 0.4454700), wk = 0.0035211 k( 151) = ( 0.3142857 0.1814529 0.4454700), wk = 0.0035211 k( 152) = ( 0.3285714 0.1897008 0.4454700), wk = 0.0035211 k( 153) = ( 0.3428571 0.1979487 0.4454700), wk = 0.0035211 k( 154) = ( 0.3571429 0.2061965 0.4454700), wk = 0.0035211 k( 155) = ( 0.3714286 0.2144444 0.4454700), wk = 0.0035211 k( 156) = ( 0.3857143 0.2226922 0.4454700), wk = 0.0035211 k( 157) = ( 0.4000000 0.2309401 0.4454700), wk = 0.0035211 k( 158) = ( 0.4142857 0.2391880 0.4454700), wk = 0.0035211 k( 159) = ( 0.4285714 0.2474358 0.4454700), wk = 0.0035211 k( 160) = ( 0.4428571 0.2556837 0.4454700), wk = 0.0035211 k( 161) = ( 0.4571429 0.2639316 0.4454700), wk = 0.0035211 k( 162) = ( 0.4714286 0.2721794 0.4454700), wk = 0.0035211 k( 163) = ( 0.4857143 0.2804273 0.4454700), wk = 0.0035211 k( 164) = ( 0.5000000 0.2886751 0.4454700), wk = 0.0035211 k( 165) = ( 0.5000000 0.2886751 0.4454700), wk = 0.0035211 k( 166) = ( 0.4920635 0.3024216 0.4454700), wk = 0.0035211 k( 167) = ( 0.4841270 0.3161680 0.4454700), wk = 0.0035211 k( 168) = ( 0.4761905 0.3299144 0.4454700), wk = 0.0035211 k( 169) = ( 0.4682540 0.3436609 0.4454700), wk = 0.0035211 k( 170) = ( 0.4603175 0.3574073 0.4454700), wk = 0.0035211 k( 171) = ( 0.4523810 0.3711537 0.4454700), wk = 0.0035211 k( 172) = ( 0.4444444 0.3849002 0.4454700), wk = 0.0035211 k( 173) = ( 0.4365079 0.3986466 0.4454700), wk = 0.0035211 k( 174) = ( 0.4285714 0.4123930 0.4454700), wk = 0.0035211 k( 175) = ( 0.4206349 0.4261395 0.4454700), wk = 0.0035211 k( 176) = ( 0.4126984 0.4398859 0.4454700), wk = 0.0035211 k( 177) = ( 0.4047619 0.4536324 0.4454700), wk = 0.0035211 k( 178) = ( 0.3968254 0.4673788 0.4454700), wk = 0.0035211 k( 179) = ( 0.3888889 0.4811252 0.4454700), wk = 0.0035211 k( 180) = ( 0.3809524 0.4948717 0.4454700), wk = 0.0035211 k( 181) = ( 0.3730159 0.5086181 0.4454700), wk = 0.0035211 k( 182) = ( 0.3650794 0.5223645 0.4454700), wk = 0.0035211 k( 183) = ( 0.3571429 0.5361110 0.4454700), wk = 0.0035211 k( 184) = ( 0.3492063 0.5498574 0.4454700), wk = 0.0035211 k( 185) = ( 0.3412698 0.5636038 0.4454700), wk = 0.0035211 k( 186) = ( 0.3333333 0.5773503 0.4454700), wk = 0.0035211 k( 187) = ( 0.3333333 0.5773503 0.4454700), wk = 0.0035211 k( 188) = ( 0.3252032 0.5632686 0.4454700), wk = 0.0035211 k( 189) = ( 0.3170732 0.5491868 0.4454700), wk = 0.0035211 k( 190) = ( 0.3089431 0.5351051 0.4454700), wk = 0.0035211 k( 191) = ( 0.3008130 0.5210234 0.4454700), wk = 0.0035211 k( 192) = ( 0.2926829 0.5069417 0.4454700), wk = 0.0035211 k( 193) = ( 0.2845529 0.4928600 0.4454700), wk = 0.0035211 k( 194) = ( 0.2764228 0.4787783 0.4454700), wk = 0.0035211 k( 195) = ( 0.2682927 0.4646966 0.4454700), wk = 0.0035211 k( 196) = ( 0.2601626 0.4506148 0.4454700), wk = 0.0035211 k( 197) = ( 0.2520325 0.4365331 0.4454700), wk = 0.0035211 k( 198) = ( 0.2439024 0.4224514 0.4454700), wk = 0.0035211 k( 199) = ( 0.2357724 0.4083697 0.4454700), wk = 0.0035211 k( 200) = ( 0.2276423 0.3942880 0.4454700), wk = 0.0035211 k( 201) = ( 0.2195122 0.3802063 0.4454700), wk = 0.0035211 k( 202) = ( 0.2113821 0.3661246 0.4454700), wk = 0.0035211 k( 203) = ( 0.2032520 0.3520428 0.4454700), wk = 0.0035211 k( 204) = ( 0.1951219 0.3379611 0.4454700), wk = 0.0035211 k( 205) = ( 0.1869919 0.3238794 0.4454700), wk = 0.0035211 k( 206) = ( 0.1788618 0.3097977 0.4454700), wk = 0.0035211 k( 207) = ( 0.1707317 0.2957160 0.4454700), wk = 0.0035211 k( 208) = ( 0.1626016 0.2816343 0.4454700), wk = 0.0035211 k( 209) = ( 0.1544715 0.2675526 0.4454700), wk = 0.0035211 k( 210) = ( 0.1463415 0.2534708 0.4454700), wk = 0.0035211 k( 211) = ( 0.1382114 0.2393891 0.4454700), wk = 0.0035211 k( 212) = ( 0.1300813 0.2253074 0.4454700), wk = 0.0035211 k( 213) = ( 0.1219512 0.2112257 0.4454700), wk = 0.0035211 k( 214) = ( 0.1138211 0.1971440 0.4454700), wk = 0.0035211 k( 215) = ( 0.1056911 0.1830623 0.4454700), wk = 0.0035211 k( 216) = ( 0.0975610 0.1689806 0.4454700), wk = 0.0035211 k( 217) = ( 0.0894309 0.1548988 0.4454700), wk = 0.0035211 k( 218) = ( 0.0813008 0.1408171 0.4454700), wk = 0.0035211 k( 219) = ( 0.0731707 0.1267354 0.4454700), wk = 0.0035211 k( 220) = ( 0.0650407 0.1126537 0.4454700), wk = 0.0035211 k( 221) = ( 0.0569106 0.0985720 0.4454700), wk = 0.0035211 k( 222) = ( 0.0487805 0.0844903 0.4454700), wk = 0.0035211 k( 223) = ( 0.0406504 0.0704086 0.4454700), wk = 0.0035211 k( 224) = ( 0.0325203 0.0563269 0.4454700), wk = 0.0035211 k( 225) = ( 0.0243902 0.0422451 0.4454700), wk = 0.0035211 k( 226) = ( 0.0162602 0.0281634 0.4454700), wk = 0.0035211 k( 227) = ( 0.0081301 0.0140817 0.4454700), wk = 0.0035211 k( 228) = ( 0.0000000 0.0000000 0.4454700), wk = 0.0035211 k( 229) = ( 0.5000000 0.2886751 0.4454700), wk = 0.0035211 k( 230) = ( 0.5000000 0.2886751 0.4289711), wk = 0.0035211 k( 231) = ( 0.5000000 0.2886751 0.4124723), wk = 0.0035211 k( 232) = ( 0.5000000 0.2886751 0.3959734), wk = 0.0035211 k( 233) = ( 0.5000000 0.2886751 0.3794745), wk = 0.0035211 k( 234) = ( 0.5000000 0.2886751 0.3629756), wk = 0.0035211 k( 235) = ( 0.5000000 0.2886751 0.3464767), wk = 0.0035211 k( 236) = ( 0.5000000 0.2886751 0.3299778), wk = 0.0035211 k( 237) = ( 0.5000000 0.2886751 0.3134789), wk = 0.0035211 k( 238) = ( 0.5000000 0.2886751 0.2969800), wk = 0.0035211 k( 239) = ( 0.5000000 0.2886751 0.2804811), wk = 0.0035211 k( 240) = ( 0.5000000 0.2886751 0.2639822), wk = 0.0035211 k( 241) = ( 0.5000000 0.2886751 0.2474834), wk = 0.0035211 k( 242) = ( 0.5000000 0.2886751 0.2309845), wk = 0.0035211 k( 243) = ( 0.5000000 0.2886751 0.2144856), wk = 0.0035211 k( 244) = ( 0.5000000 0.2886751 0.1979867), wk = 0.0035211 k( 245) = ( 0.5000000 0.2886751 0.1814878), wk = 0.0035211 k( 246) = ( 0.5000000 0.2886751 0.1649889), wk = 0.0035211 k( 247) = ( 0.5000000 0.2886751 0.1484900), wk = 0.0035211 k( 248) = ( 0.5000000 0.2886751 0.1319911), wk = 0.0035211 k( 249) = ( 0.5000000 0.2886751 0.1154922), wk = 0.0035211 k( 250) = ( 0.5000000 0.2886751 0.0989933), wk = 0.0035211 k( 251) = ( 0.5000000 0.2886751 0.0824944), wk = 0.0035211 k( 252) = ( 0.5000000 0.2886751 0.0659956), wk = 0.0035211 k( 253) = ( 0.5000000 0.2886751 0.0494967), wk = 0.0035211 k( 254) = ( 0.5000000 0.2886751 0.0329978), wk = 0.0035211 k( 255) = ( 0.5000000 0.2886751 0.0164989), wk = 0.0035211 k( 256) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035211 k( 257) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035211 k( 258) = ( 0.3333333 0.5773503 0.0164989), wk = 0.0035211 k( 259) = ( 0.3333333 0.5773503 0.0329978), wk = 0.0035211 k( 260) = ( 0.3333333 0.5773503 0.0494967), wk = 0.0035211 k( 261) = ( 0.3333333 0.5773503 0.0659956), wk = 0.0035211 k( 262) = ( 0.3333333 0.5773503 0.0824944), wk = 0.0035211 k( 263) = ( 0.3333333 0.5773503 0.0989933), wk = 0.0035211 k( 264) = ( 0.3333333 0.5773503 0.1154922), wk = 0.0035211 k( 265) = ( 0.3333333 0.5773503 0.1319911), wk = 0.0035211 k( 266) = ( 0.3333333 0.5773503 0.1484900), wk = 0.0035211 k( 267) = ( 0.3333333 0.5773503 0.1649889), wk = 0.0035211 k( 268) = ( 0.3333333 0.5773503 0.1814878), wk = 0.0035211 k( 269) = ( 0.3333333 0.5773503 0.1979867), wk = 0.0035211 k( 270) = ( 0.3333333 0.5773503 0.2144856), wk = 0.0035211 k( 271) = ( 0.3333333 0.5773503 0.2309845), wk = 0.0035211 k( 272) = ( 0.3333333 0.5773503 0.2474834), wk = 0.0035211 k( 273) = ( 0.3333333 0.5773503 0.2639822), wk = 0.0035211 k( 274) = ( 0.3333333 0.5773503 0.2804811), wk = 0.0035211 k( 275) = ( 0.3333333 0.5773503 0.2969800), wk = 0.0035211 k( 276) = ( 0.3333333 0.5773503 0.3134789), wk = 0.0035211 k( 277) = ( 0.3333333 0.5773503 0.3299778), wk = 0.0035211 k( 278) = ( 0.3333333 0.5773503 0.3464767), wk = 0.0035211 k( 279) = ( 0.3333333 0.5773503 0.3629756), wk = 0.0035211 k( 280) = ( 0.3333333 0.5773503 0.3794745), wk = 0.0035211 k( 281) = ( 0.3333333 0.5773503 0.3959734), wk = 0.0035211 k( 282) = ( 0.3333333 0.5773503 0.4124723), wk = 0.0035211 k( 283) = ( 0.3333333 0.5773503 0.4289711), wk = 0.0035211 k( 284) = ( 0.3333333 0.5773503 0.4454700), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0142857 0.0000000 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0285714 -0.0000000 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0428571 -0.0000000 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0571429 -0.0000000 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0714286 -0.0000000 0.0000000), wk = 0.0035211 k( 7) = ( 0.0857143 0.0000000 -0.0000000), wk = 0.0035211 k( 8) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0035211 k( 9) = ( 0.1142857 -0.0000000 -0.0000000), wk = 0.0035211 k( 10) = ( 0.1285714 -0.0000000 -0.0000000), wk = 0.0035211 k( 11) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0035211 k( 12) = ( 0.1571429 -0.0000000 -0.0000000), wk = 0.0035211 k( 13) = ( 0.1714286 -0.0000000 -0.0000000), wk = 0.0035211 k( 14) = ( 0.1857143 0.0000000 -0.0000000), wk = 0.0035211 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0035211 k( 16) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0035211 k( 17) = ( 0.2285714 0.0000000 0.0000000), wk = 0.0035211 k( 18) = ( 0.2428571 -0.0000000 -0.0000000), wk = 0.0035211 k( 19) = ( 0.2571429 -0.0000000 -0.0000000), wk = 0.0035211 k( 20) = ( 0.2714286 -0.0000000 -0.0000000), wk = 0.0035211 k( 21) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0035211 k( 22) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0035211 k( 23) = ( 0.3142857 0.0000000 -0.0000000), wk = 0.0035211 k( 24) = ( 0.3285714 0.0000000 -0.0000000), wk = 0.0035211 k( 25) = ( 0.3428571 -0.0000000 -0.0000000), wk = 0.0035211 k( 26) = ( 0.3571429 0.0000000 -0.0000000), wk = 0.0035211 k( 27) = ( 0.3714286 -0.0000000 -0.0000000), wk = 0.0035211 k( 28) = ( 0.3857143 -0.0000000 0.0000000), wk = 0.0035211 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0035211 k( 30) = ( 0.4142857 -0.0000000 -0.0000000), wk = 0.0035211 k( 31) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0035211 k( 32) = ( 0.4428571 0.0000000 -0.0000000), wk = 0.0035211 k( 33) = ( 0.4571429 0.0000000 0.0000000), wk = 0.0035211 k( 34) = ( 0.4714286 -0.0000000 -0.0000000), wk = 0.0035211 k( 35) = ( 0.4857143 -0.0000000 -0.0000000), wk = 0.0035211 k( 36) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035211 k( 37) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035211 k( 38) = ( 0.4920635 0.0158730 -0.0000000), wk = 0.0035211 k( 39) = ( 0.4841270 0.0317460 -0.0000000), wk = 0.0035211 k( 40) = ( 0.4761905 0.0476190 -0.0000000), wk = 0.0035211 k( 41) = ( 0.4682540 0.0634921 -0.0000000), wk = 0.0035211 k( 42) = ( 0.4603175 0.0793651 -0.0000000), wk = 0.0035211 k( 43) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0035211 k( 44) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0035211 k( 45) = ( 0.4365079 0.1269841 0.0000000), wk = 0.0035211 k( 46) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0035211 k( 47) = ( 0.4206349 0.1587302 0.0000000), wk = 0.0035211 k( 48) = ( 0.4126984 0.1746032 -0.0000000), wk = 0.0035211 k( 49) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0035211 k( 50) = ( 0.3968254 0.2063492 0.0000000), wk = 0.0035211 k( 51) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0035211 k( 52) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0035211 k( 53) = ( 0.3730159 0.2539683 -0.0000000), wk = 0.0035211 k( 54) = ( 0.3650794 0.2698413 -0.0000000), wk = 0.0035211 k( 55) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0035211 k( 56) = ( 0.3492063 0.3015873 -0.0000000), wk = 0.0035211 k( 57) = ( 0.3412698 0.3174603 -0.0000000), wk = 0.0035211 k( 58) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 59) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 60) = ( 0.3252032 0.3252032 -0.0000000), wk = 0.0035211 k( 61) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3089431 0.3089431 0.0000000), wk = 0.0035211 k( 63) = ( 0.3008130 0.3008130 -0.0000000), wk = 0.0035211 k( 64) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0035211 k( 65) = ( 0.2845529 0.2845529 -0.0000000), wk = 0.0035211 k( 66) = ( 0.2764228 0.2764228 -0.0000000), wk = 0.0035211 k( 67) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0035211 k( 68) = ( 0.2601626 0.2601626 -0.0000000), wk = 0.0035211 k( 69) = ( 0.2520325 0.2520325 -0.0000000), wk = 0.0035211 k( 70) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0035211 k( 71) = ( 0.2357724 0.2357724 -0.0000000), wk = 0.0035211 k( 72) = ( 0.2276423 0.2276423 -0.0000000), wk = 0.0035211 k( 73) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0035211 k( 74) = ( 0.2113821 0.2113821 -0.0000000), wk = 0.0035211 k( 75) = ( 0.2032520 0.2032520 -0.0000000), wk = 0.0035211 k( 76) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0035211 k( 77) = ( 0.1869919 0.1869919 0.0000000), wk = 0.0035211 k( 78) = ( 0.1788618 0.1788618 -0.0000000), wk = 0.0035211 k( 79) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0035211 k( 80) = ( 0.1626016 0.1626016 -0.0000000), wk = 0.0035211 k( 81) = ( 0.1544715 0.1544715 -0.0000000), wk = 0.0035211 k( 82) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0035211 k( 83) = ( 0.1382114 0.1382114 -0.0000000), wk = 0.0035211 k( 84) = ( 0.1300813 0.1300813 -0.0000000), wk = 0.0035211 k( 85) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0035211 k( 86) = ( 0.1138211 0.1138211 -0.0000000), wk = 0.0035211 k( 87) = ( 0.1056911 0.1056911 -0.0000000), wk = 0.0035211 k( 88) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0035211 k( 89) = ( 0.0894309 0.0894309 -0.0000000), wk = 0.0035211 k( 90) = ( 0.0813008 0.0813008 0.0000000), wk = 0.0035211 k( 91) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0035211 k( 92) = ( 0.0650407 0.0650407 -0.0000000), wk = 0.0035211 k( 93) = ( 0.0569106 0.0569106 -0.0000000), wk = 0.0035211 k( 94) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0035211 k( 95) = ( 0.0406504 0.0406504 -0.0000000), wk = 0.0035211 k( 96) = ( 0.0325203 0.0325203 0.0000000), wk = 0.0035211 k( 97) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0035211 k( 98) = ( 0.0162602 0.0162602 0.0000000), wk = 0.0035211 k( 99) = ( 0.0081301 0.0081301 0.0000000), wk = 0.0035211 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 102) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0035211 k( 103) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0035211 k( 104) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0035211 k( 105) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0035211 k( 106) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0035211 k( 107) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0035211 k( 108) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0035211 k( 109) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0035211 k( 110) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0035211 k( 111) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0035211 k( 112) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0035211 k( 113) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0035211 k( 114) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0035211 k( 115) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0035211 k( 116) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0035211 k( 117) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0035211 k( 118) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0035211 k( 119) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035211 k( 120) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0035211 k( 121) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0035211 k( 122) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0035211 k( 123) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0035211 k( 124) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0035211 k( 125) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0035211 k( 126) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0035211 k( 127) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0035211 k( 128) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 130) = ( 0.0142857 0.0000000 0.5000000), wk = 0.0035211 k( 131) = ( 0.0285714 -0.0000000 0.5000000), wk = 0.0035211 k( 132) = ( 0.0428571 -0.0000000 0.5000000), wk = 0.0035211 k( 133) = ( 0.0571429 -0.0000000 0.5000000), wk = 0.0035211 k( 134) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0035211 k( 135) = ( 0.0857143 0.0000000 0.5000000), wk = 0.0035211 k( 136) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0035211 k( 137) = ( 0.1142857 -0.0000000 0.5000000), wk = 0.0035211 k( 138) = ( 0.1285714 -0.0000000 0.5000000), wk = 0.0035211 k( 139) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0035211 k( 140) = ( 0.1571429 -0.0000000 0.5000000), wk = 0.0035211 k( 141) = ( 0.1714286 -0.0000000 0.5000000), wk = 0.0035211 k( 142) = ( 0.1857143 0.0000000 0.5000000), wk = 0.0035211 k( 143) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0035211 k( 144) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0035211 k( 145) = ( 0.2285714 0.0000000 0.5000000), wk = 0.0035211 k( 146) = ( 0.2428571 -0.0000000 0.5000000), wk = 0.0035211 k( 147) = ( 0.2571429 -0.0000000 0.5000000), wk = 0.0035211 k( 148) = ( 0.2714286 -0.0000000 0.5000000), wk = 0.0035211 k( 149) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0035211 k( 150) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0035211 k( 151) = ( 0.3142857 0.0000000 0.5000000), wk = 0.0035211 k( 152) = ( 0.3285714 0.0000000 0.5000000), wk = 0.0035211 k( 153) = ( 0.3428571 -0.0000000 0.5000000), wk = 0.0035211 k( 154) = ( 0.3571429 0.0000000 0.5000000), wk = 0.0035211 k( 155) = ( 0.3714286 -0.0000000 0.5000000), wk = 0.0035211 k( 156) = ( 0.3857143 -0.0000000 0.5000000), wk = 0.0035211 k( 157) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0035211 k( 158) = ( 0.4142857 -0.0000000 0.5000000), wk = 0.0035211 k( 159) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0035211 k( 160) = ( 0.4428571 0.0000000 0.5000000), wk = 0.0035211 k( 161) = ( 0.4571429 0.0000000 0.5000000), wk = 0.0035211 k( 162) = ( 0.4714286 -0.0000000 0.5000000), wk = 0.0035211 k( 163) = ( 0.4857143 -0.0000000 0.5000000), wk = 0.0035211 k( 164) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 165) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 166) = ( 0.4920635 0.0158730 0.5000000), wk = 0.0035211 k( 167) = ( 0.4841270 0.0317460 0.5000000), wk = 0.0035211 k( 168) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0035211 k( 169) = ( 0.4682540 0.0634921 0.5000000), wk = 0.0035211 k( 170) = ( 0.4603175 0.0793651 0.5000000), wk = 0.0035211 k( 171) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0035211 k( 172) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0035211 k( 173) = ( 0.4365079 0.1269841 0.5000000), wk = 0.0035211 k( 174) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0035211 k( 175) = ( 0.4206349 0.1587302 0.5000000), wk = 0.0035211 k( 176) = ( 0.4126984 0.1746032 0.5000000), wk = 0.0035211 k( 177) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0035211 k( 178) = ( 0.3968254 0.2063492 0.5000000), wk = 0.0035211 k( 179) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0035211 k( 180) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0035211 k( 181) = ( 0.3730159 0.2539683 0.5000000), wk = 0.0035211 k( 182) = ( 0.3650794 0.2698413 0.5000000), wk = 0.0035211 k( 183) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0035211 k( 184) = ( 0.3492063 0.3015873 0.5000000), wk = 0.0035211 k( 185) = ( 0.3412698 0.3174603 0.5000000), wk = 0.0035211 k( 186) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 k( 187) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 k( 188) = ( 0.3252032 0.3252032 0.5000000), wk = 0.0035211 k( 189) = ( 0.3170732 0.3170732 0.5000000), wk = 0.0035211 k( 190) = ( 0.3089431 0.3089431 0.5000000), wk = 0.0035211 k( 191) = ( 0.3008130 0.3008130 0.5000000), wk = 0.0035211 k( 192) = ( 0.2926829 0.2926829 0.5000000), wk = 0.0035211 k( 193) = ( 0.2845529 0.2845529 0.5000000), wk = 0.0035211 k( 194) = ( 0.2764228 0.2764228 0.5000000), wk = 0.0035211 k( 195) = ( 0.2682927 0.2682927 0.5000000), wk = 0.0035211 k( 196) = ( 0.2601626 0.2601626 0.5000000), wk = 0.0035211 k( 197) = ( 0.2520325 0.2520325 0.5000000), wk = 0.0035211 k( 198) = ( 0.2439024 0.2439024 0.5000000), wk = 0.0035211 k( 199) = ( 0.2357724 0.2357724 0.5000000), wk = 0.0035211 k( 200) = ( 0.2276423 0.2276423 0.5000000), wk = 0.0035211 k( 201) = ( 0.2195122 0.2195122 0.5000000), wk = 0.0035211 k( 202) = ( 0.2113821 0.2113821 0.5000000), wk = 0.0035211 k( 203) = ( 0.2032520 0.2032520 0.5000000), wk = 0.0035211 k( 204) = ( 0.1951219 0.1951219 0.5000000), wk = 0.0035211 k( 205) = ( 0.1869919 0.1869919 0.5000000), wk = 0.0035211 k( 206) = ( 0.1788618 0.1788618 0.5000000), wk = 0.0035211 k( 207) = ( 0.1707317 0.1707317 0.5000000), wk = 0.0035211 k( 208) = ( 0.1626016 0.1626016 0.5000000), wk = 0.0035211 k( 209) = ( 0.1544715 0.1544715 0.5000000), wk = 0.0035211 k( 210) = ( 0.1463415 0.1463415 0.5000000), wk = 0.0035211 k( 211) = ( 0.1382114 0.1382114 0.5000000), wk = 0.0035211 k( 212) = ( 0.1300813 0.1300813 0.5000000), wk = 0.0035211 k( 213) = ( 0.1219512 0.1219512 0.5000000), wk = 0.0035211 k( 214) = ( 0.1138211 0.1138211 0.5000000), wk = 0.0035211 k( 215) = ( 0.1056911 0.1056911 0.5000000), wk = 0.0035211 k( 216) = ( 0.0975610 0.0975610 0.5000000), wk = 0.0035211 k( 217) = ( 0.0894309 0.0894309 0.5000000), wk = 0.0035211 k( 218) = ( 0.0813008 0.0813008 0.5000000), wk = 0.0035211 k( 219) = ( 0.0731707 0.0731707 0.5000000), wk = 0.0035211 k( 220) = ( 0.0650407 0.0650407 0.5000000), wk = 0.0035211 k( 221) = ( 0.0569106 0.0569106 0.5000000), wk = 0.0035211 k( 222) = ( 0.0487805 0.0487805 0.5000000), wk = 0.0035211 k( 223) = ( 0.0406504 0.0406504 0.5000000), wk = 0.0035211 k( 224) = ( 0.0325203 0.0325203 0.5000000), wk = 0.0035211 k( 225) = ( 0.0243902 0.0243902 0.5000000), wk = 0.0035211 k( 226) = ( 0.0162602 0.0162602 0.5000000), wk = 0.0035211 k( 227) = ( 0.0081301 0.0081301 0.5000000), wk = 0.0035211 k( 228) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035211 k( 229) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 230) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0035211 k( 231) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0035211 k( 232) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0035211 k( 233) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0035211 k( 234) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0035211 k( 235) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0035211 k( 236) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0035211 k( 237) = ( 0.5000000 0.0000000 0.3518519), wk = 0.0035211 k( 238) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0035211 k( 239) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0035211 k( 240) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0035211 k( 241) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0035211 k( 242) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0035211 k( 243) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0035211 k( 244) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0035211 k( 245) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0035211 k( 246) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0035211 k( 247) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0035211 k( 248) = ( 0.5000000 0.0000000 0.1481482), wk = 0.0035211 k( 249) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0035211 k( 250) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0035211 k( 251) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0035211 k( 252) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0035211 k( 253) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0035211 k( 254) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0035211 k( 255) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0035211 k( 256) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0035211 k( 257) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035211 k( 258) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0035211 k( 259) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0035211 k( 260) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0035211 k( 261) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0035211 k( 262) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0035211 k( 263) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0035211 k( 264) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0035211 k( 265) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0035211 k( 266) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0035211 k( 267) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0035211 k( 268) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0035211 k( 269) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0035211 k( 270) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0035211 k( 271) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0035211 k( 272) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0035211 k( 273) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0035211 k( 274) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0035211 k( 275) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 276) = ( 0.3333333 0.3333333 0.3518519), wk = 0.0035211 k( 277) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0035211 k( 278) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0035211 k( 279) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0035211 k( 280) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0035211 k( 281) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0035211 k( 282) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0035211 k( 283) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0035211 k( 284) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035211 Dense grid: 118359 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 56453 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 416, 32) NL pseudopotentials 0.31 Mb ( 208, 98) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3287) G-vector shells 0.01 Mb ( 1480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 416, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 98, 2, 32) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./MgxAlH4x2.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 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.7 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 7.0 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.7 secs Computing kpt #: 19 total cpu time spent up to now is 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 total cpu time spent up to now is 9.4 secs Computing kpt #: 23 total cpu time spent up to now is 9.8 secs Computing kpt #: 24 total cpu time spent up to now is 10.1 secs Computing kpt #: 25 total cpu time spent up to now is 10.5 secs Computing kpt #: 26 total cpu time spent up to now is 10.8 secs Computing kpt #: 27 total cpu time spent up to now is 11.2 secs Computing kpt #: 28 total cpu time spent up to now is 11.5 secs Computing kpt #: 29 total cpu time spent up to now is 11.8 secs Computing kpt #: 30 total cpu time spent up to now is 12.1 secs Computing kpt #: 31 total cpu time spent up to now is 12.4 secs Computing kpt #: 32 total cpu time spent up to now is 12.7 secs Computing kpt #: 33 total cpu time spent up to now is 13.0 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 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 14.5 secs Computing kpt #: 39 total cpu time spent up to now is 14.8 secs Computing kpt #: 40 total cpu time spent up to now is 15.1 secs Computing kpt #: 41 total cpu time spent up to now is 15.4 secs Computing kpt #: 42 total cpu time spent up to now is 15.7 secs Computing kpt #: 43 total cpu time spent up to now is 16.0 secs Computing kpt #: 44 total cpu time spent up to now is 16.3 secs Computing kpt #: 45 total cpu time spent up to now is 16.6 secs Computing kpt #: 46 total cpu time spent up to now is 16.9 secs Computing kpt #: 47 total cpu time spent up to now is 17.2 secs Computing kpt #: 48 total cpu time spent up to now is 17.6 secs Computing kpt #: 49 total cpu time spent up to now is 17.9 secs Computing kpt #: 50 total cpu time spent up to now is 18.3 secs Computing kpt #: 51 total cpu time spent up to now is 18.6 secs Computing kpt #: 52 total cpu time spent up to now is 19.0 secs Computing kpt #: 53 total cpu time spent up to now is 19.5 secs Computing kpt #: 54 total cpu time spent up to now is 19.9 secs Computing kpt #: 55 total cpu time spent up to now is 20.3 secs Computing kpt #: 56 total cpu time spent up to now is 20.7 secs Computing kpt #: 57 total cpu time spent up to now is 21.1 secs Computing kpt #: 58 total cpu time spent up to now is 21.5 secs Computing kpt #: 59 total cpu time spent up to now is 21.8 secs Computing kpt #: 60 total cpu time spent up to now is 22.2 secs Computing kpt #: 61 total cpu time spent up to now is 22.6 secs Computing kpt #: 62 total cpu time spent up to now is 23.0 secs Computing kpt #: 63 total cpu time spent up to now is 23.4 secs Computing kpt #: 64 total cpu time spent up to now is 23.7 secs Computing kpt #: 65 total cpu time spent up to now is 24.1 secs Computing kpt #: 66 total cpu time spent up to now is 24.4 secs Computing kpt #: 67 total cpu time spent up to now is 24.8 secs Computing kpt #: 68 total cpu time spent up to now is 25.1 secs Computing kpt #: 69 total cpu time spent up to now is 25.4 secs Computing kpt #: 70 total cpu time spent up to now is 25.7 secs Computing kpt #: 71 total cpu time spent up to now is 26.1 secs Computing kpt #: 72 total cpu time spent up to now is 26.4 secs Computing kpt #: 73 total cpu time spent up to now is 26.7 secs Computing kpt #: 74 total cpu time spent up to now is 27.1 secs Computing kpt #: 75 total cpu time spent up to now is 27.4 secs Computing kpt #: 76 total cpu time spent up to now is 27.7 secs Computing kpt #: 77 total cpu time spent up to now is 28.1 secs Computing kpt #: 78 total cpu time spent up to now is 28.4 secs Computing kpt #: 79 total cpu time spent up to now is 28.7 secs Computing kpt #: 80 total cpu time spent up to now is 29.1 secs Computing kpt #: 81 total cpu time spent up to now is 29.4 secs Computing kpt #: 82 total cpu time spent up to now is 29.7 secs Computing kpt #: 83 total cpu time spent up to now is 30.0 secs Computing kpt #: 84 total cpu time spent up to now is 30.4 secs Computing kpt #: 85 total cpu time spent up to now is 30.7 secs Computing kpt #: 86 total cpu time spent up to now is 31.0 secs Computing kpt #: 87 total cpu time spent up to now is 31.3 secs Computing kpt #: 88 total cpu time spent up to now is 31.7 secs Computing kpt #: 89 total cpu time spent up to now is 32.0 secs Computing kpt #: 90 total cpu time spent up to now is 32.3 secs Computing kpt #: 91 total cpu time spent up to now is 32.7 secs Computing kpt #: 92 total cpu time spent up to now is 33.0 secs Computing kpt #: 93 total cpu time spent up to now is 33.4 secs Computing kpt #: 94 total cpu time spent up to now is 33.8 secs Computing kpt #: 95 total cpu time spent up to now is 34.2 secs Computing kpt #: 96 total cpu time spent up to now is 34.6 secs Computing kpt #: 97 total cpu time spent up to now is 35.0 secs Computing kpt #: 98 total cpu time spent up to now is 35.4 secs Computing kpt #: 99 total cpu time spent up to now is 35.8 secs Computing kpt #: 100 total cpu time spent up to now is 36.1 secs Computing kpt #: 101 total cpu time spent up to now is 36.5 secs Computing kpt #: 102 total cpu time spent up to now is 36.9 secs Computing kpt #: 103 total cpu time spent up to now is 37.2 secs Computing kpt #: 104 total cpu time spent up to now is 37.5 secs Computing kpt #: 105 total cpu time spent up to now is 37.9 secs Computing kpt #: 106 total cpu time spent up to now is 38.2 secs Computing kpt #: 107 total cpu time spent up to now is 38.5 secs Computing kpt #: 108 total cpu time spent up to now is 38.9 secs Computing kpt #: 109 total cpu time spent up to now is 39.2 secs Computing kpt #: 110 total cpu time spent up to now is 39.5 secs Computing kpt #: 111 total cpu time spent up to now is 39.8 secs Computing kpt #: 112 total cpu time spent up to now is 40.1 secs Computing kpt #: 113 total cpu time spent up to now is 40.5 secs Computing kpt #: 114 total cpu time spent up to now is 40.8 secs Computing kpt #: 115 total cpu time spent up to now is 41.1 secs Computing kpt #: 116 total cpu time spent up to now is 41.4 secs Computing kpt #: 117 total cpu time spent up to now is 41.7 secs Computing kpt #: 118 total cpu time spent up to now is 42.0 secs Computing kpt #: 119 total cpu time spent up to now is 42.3 secs Computing kpt #: 120 total cpu time spent up to now is 42.5 secs Computing kpt #: 121 total cpu time spent up to now is 42.8 secs Computing kpt #: 122 total cpu time spent up to now is 43.1 secs Computing kpt #: 123 total cpu time spent up to now is 43.4 secs Computing kpt #: 124 total cpu time spent up to now is 43.7 secs Computing kpt #: 125 total cpu time spent up to now is 43.9 secs Computing kpt #: 126 total cpu time spent up to now is 44.2 secs Computing kpt #: 127 total cpu time spent up to now is 44.5 secs Computing kpt #: 128 total cpu time spent up to now is 44.8 secs Computing kpt #: 129 total cpu time spent up to now is 45.0 secs Computing kpt #: 130 total cpu time spent up to now is 45.3 secs Computing kpt #: 131 total cpu time spent up to now is 45.6 secs Computing kpt #: 132 total cpu time spent up to now is 45.8 secs Computing kpt #: 133 total cpu time spent up to now is 46.1 secs Computing kpt #: 134 total cpu time spent up to now is 46.4 secs Computing kpt #: 135 total cpu time spent up to now is 46.7 secs Computing kpt #: 136 total cpu time spent up to now is 47.0 secs Computing kpt #: 137 total cpu time spent up to now is 47.2 secs Computing kpt #: 138 total cpu time spent up to now is 47.5 secs Computing kpt #: 139 total cpu time spent up to now is 47.8 secs Computing kpt #: 140 total cpu time spent up to now is 48.1 secs Computing kpt #: 141 total cpu time spent up to now is 48.4 secs Computing kpt #: 142 total cpu time spent up to now is 48.7 secs Computing kpt #: 143 total cpu time spent up to now is 49.0 secs Computing kpt #: 144 total cpu time spent up to now is 49.3 secs Computing kpt #: 145 total cpu time spent up to now is 49.7 secs Computing kpt #: 146 total cpu time spent up to now is 50.0 secs Computing kpt #: 147 total cpu time spent up to now is 50.3 secs Computing kpt #: 148 total cpu time spent up to now is 50.6 secs Computing kpt #: 149 total cpu time spent up to now is 50.9 secs Computing kpt #: 150 total cpu time spent up to now is 51.3 secs Computing kpt #: 151 total cpu time spent up to now is 51.6 secs Computing kpt #: 152 total cpu time spent up to now is 51.9 secs Computing kpt #: 153 total cpu time spent up to now is 52.3 secs Computing kpt #: 154 total cpu time spent up to now is 52.6 secs Computing kpt #: 155 total cpu time spent up to now is 53.0 secs Computing kpt #: 156 total cpu time spent up to now is 53.3 secs Computing kpt #: 157 total cpu time spent up to now is 53.7 secs Computing kpt #: 158 total cpu time spent up to now is 54.0 secs Computing kpt #: 159 total cpu time spent up to now is 54.4 secs Computing kpt #: 160 total cpu time spent up to now is 54.7 secs Computing kpt #: 161 total cpu time spent up to now is 55.0 secs Computing kpt #: 162 total cpu time spent up to now is 55.4 secs Computing kpt #: 163 total cpu time spent up to now is 55.7 secs Computing kpt #: 164 total cpu time spent up to now is 56.1 secs Computing kpt #: 165 total cpu time spent up to now is 56.4 secs Computing kpt #: 166 total cpu time spent up to now is 56.7 secs Computing kpt #: 167 total cpu time spent up to now is 57.0 secs Computing kpt #: 168 total cpu time spent up to now is 57.4 secs Computing kpt #: 169 total cpu time spent up to now is 57.7 secs Computing kpt #: 170 total cpu time spent up to now is 58.1 secs Computing kpt #: 171 total cpu time spent up to now is 58.4 secs Computing kpt #: 172 total cpu time spent up to now is 58.7 secs Computing kpt #: 173 total cpu time spent up to now is 59.0 secs Computing kpt #: 174 total cpu time spent up to now is 59.4 secs Computing kpt #: 175 total cpu time spent up to now is 59.7 secs Computing kpt #: 176 total cpu time spent up to now is 60.1 secs Computing kpt #: 177 total cpu time spent up to now is 60.5 secs Computing kpt #: 178 total cpu time spent up to now is 60.9 secs Computing kpt #: 179 total cpu time spent up to now is 61.4 secs Computing kpt #: 180 total cpu time spent up to now is 61.8 secs Computing kpt #: 181 total cpu time spent up to now is 62.1 secs Computing kpt #: 182 total cpu time spent up to now is 62.4 secs Computing kpt #: 183 total cpu time spent up to now is 62.7 secs Computing kpt #: 184 total cpu time spent up to now is 63.1 secs Computing kpt #: 185 total cpu time spent up to now is 63.4 secs Computing kpt #: 186 total cpu time spent up to now is 63.7 secs Computing kpt #: 187 total cpu time spent up to now is 64.0 secs Computing kpt #: 188 total cpu time spent up to now is 64.3 secs Computing kpt #: 189 total cpu time spent up to now is 64.6 secs Computing kpt #: 190 total cpu time spent up to now is 64.9 secs Computing kpt #: 191 total cpu time spent up to now is 65.3 secs Computing kpt #: 192 total cpu time spent up to now is 65.7 secs Computing kpt #: 193 total cpu time spent up to now is 66.1 secs Computing kpt #: 194 total cpu time spent up to now is 66.5 secs Computing kpt #: 195 total cpu time spent up to now is 66.9 secs Computing kpt #: 196 total cpu time spent up to now is 67.2 secs Computing kpt #: 197 total cpu time spent up to now is 67.5 secs Computing kpt #: 198 total cpu time spent up to now is 67.9 secs Computing kpt #: 199 total cpu time spent up to now is 68.2 secs Computing kpt #: 200 total cpu time spent up to now is 68.5 secs Computing kpt #: 201 total cpu time spent up to now is 68.8 secs Computing kpt #: 202 total cpu time spent up to now is 69.2 secs Computing kpt #: 203 total cpu time spent up to now is 69.5 secs Computing kpt #: 204 total cpu time spent up to now is 69.8 secs Computing kpt #: 205 total cpu time spent up to now is 70.2 secs Computing kpt #: 206 total cpu time spent up to now is 70.5 secs Computing kpt #: 207 total cpu time spent up to now is 70.8 secs Computing kpt #: 208 total cpu time spent up to now is 71.1 secs Computing kpt #: 209 total cpu time spent up to now is 71.4 secs Computing kpt #: 210 total cpu time spent up to now is 71.7 secs Computing kpt #: 211 total cpu time spent up to now is 72.0 secs Computing kpt #: 212 total cpu time spent up to now is 72.3 secs Computing kpt #: 213 total cpu time spent up to now is 72.6 secs Computing kpt #: 214 total cpu time spent up to now is 72.9 secs Computing kpt #: 215 total cpu time spent up to now is 73.2 secs Computing kpt #: 216 total cpu time spent up to now is 73.5 secs Computing kpt #: 217 total cpu time spent up to now is 73.8 secs Computing kpt #: 218 total cpu time spent up to now is 74.1 secs Computing kpt #: 219 total cpu time spent up to now is 74.4 secs Computing kpt #: 220 total cpu time spent up to now is 74.6 secs Computing kpt #: 221 total cpu time spent up to now is 74.9 secs Computing kpt #: 222 total cpu time spent up to now is 75.2 secs Computing kpt #: 223 total cpu time spent up to now is 75.5 secs Computing kpt #: 224 total cpu time spent up to now is 75.7 secs Computing kpt #: 225 total cpu time spent up to now is 76.0 secs Computing kpt #: 226 total cpu time spent up to now is 76.3 secs Computing kpt #: 227 total cpu time spent up to now is 76.6 secs Computing kpt #: 228 total cpu time spent up to now is 76.8 secs Computing kpt #: 229 total cpu time spent up to now is 77.2 secs Computing kpt #: 230 total cpu time spent up to now is 77.5 secs Computing kpt #: 231 total cpu time spent up to now is 77.8 secs Computing kpt #: 232 total cpu time spent up to now is 78.2 secs Computing kpt #: 233 total cpu time spent up to now is 78.5 secs Computing kpt #: 234 total cpu time spent up to now is 78.8 secs Computing kpt #: 235 total cpu time spent up to now is 79.2 secs Computing kpt #: 236 total cpu time spent up to now is 79.5 secs Computing kpt #: 237 total cpu time spent up to now is 79.9 secs Computing kpt #: 238 total cpu time spent up to now is 80.2 secs Computing kpt #: 239 total cpu time spent up to now is 80.5 secs Computing kpt #: 240 total cpu time spent up to now is 80.8 secs Computing kpt #: 241 total cpu time spent up to now is 81.2 secs Computing kpt #: 242 total cpu time spent up to now is 81.5 secs Computing kpt #: 243 total cpu time spent up to now is 81.8 secs Computing kpt #: 244 total cpu time spent up to now is 82.2 secs Computing kpt #: 245 total cpu time spent up to now is 82.5 secs Computing kpt #: 246 total cpu time spent up to now is 82.8 secs Computing kpt #: 247 total cpu time spent up to now is 83.1 secs Computing kpt #: 248 total cpu time spent up to now is 83.4 secs Computing kpt #: 249 total cpu time spent up to now is 83.7 secs Computing kpt #: 250 total cpu time spent up to now is 84.0 secs Computing kpt #: 251 total cpu time spent up to now is 84.3 secs Computing kpt #: 252 total cpu time spent up to now is 84.6 secs Computing kpt #: 253 total cpu time spent up to now is 84.9 secs Computing kpt #: 254 total cpu time spent up to now is 85.2 secs Computing kpt #: 255 total cpu time spent up to now is 85.5 secs Computing kpt #: 256 total cpu time spent up to now is 85.8 secs Computing kpt #: 257 total cpu time spent up to now is 86.2 secs Computing kpt #: 258 total cpu time spent up to now is 86.6 secs Computing kpt #: 259 total cpu time spent up to now is 87.0 secs Computing kpt #: 260 total cpu time spent up to now is 87.4 secs Computing kpt #: 261 total cpu time spent up to now is 87.8 secs Computing kpt #: 262 total cpu time spent up to now is 88.2 secs Computing kpt #: 263 total cpu time spent up to now is 88.7 secs Computing kpt #: 264 total cpu time spent up to now is 89.1 secs Computing kpt #: 265 total cpu time spent up to now is 89.5 secs Computing kpt #: 266 total cpu time spent up to now is 89.9 secs Computing kpt #: 267 total cpu time spent up to now is 90.3 secs Computing kpt #: 268 total cpu time spent up to now is 90.7 secs Computing kpt #: 269 total cpu time spent up to now is 91.1 secs Computing kpt #: 270 total cpu time spent up to now is 91.5 secs Computing kpt #: 271 total cpu time spent up to now is 91.9 secs Computing kpt #: 272 total cpu time spent up to now is 92.2 secs Computing kpt #: 273 total cpu time spent up to now is 92.6 secs Computing kpt #: 274 total cpu time spent up to now is 93.0 secs Computing kpt #: 275 total cpu time spent up to now is 93.3 secs Computing kpt #: 276 total cpu time spent up to now is 93.7 secs Computing kpt #: 277 total cpu time spent up to now is 94.1 secs Computing kpt #: 278 total cpu time spent up to now is 94.4 secs Computing kpt #: 279 total cpu time spent up to now is 94.8 secs Computing kpt #: 280 total cpu time spent up to now is 95.1 secs Computing kpt #: 281 total cpu time spent up to now is 95.4 secs Computing kpt #: 282 total cpu time spent up to now is 95.7 secs Computing kpt #: 283 total cpu time spent up to now is 96.0 secs Computing kpt #: 284 total cpu time spent up to now is 96.3 secs ethr = 4.17E-08, avg # of iterations = 17.7 total cpu time spent up to now is 96.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.2009 -7.2009 -4.9491 -4.9491 -3.0538 -3.0538 -2.4569 -2.4569 -2.4500 -2.4500 -1.8386 -1.8386 -1.8326 -1.8326 -1.7270 -1.7270 3.1896 3.1896 4.6798 4.6798 4.6838 4.6838 4.7062 4.7062 k = 0.0143 0.0082-0.0000 ( 7041 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1997 -7.1997 -4.9488 -4.9488 -3.0549 -3.0549 -2.4588 -2.4588 -2.4518 -2.4518 -1.8519 -1.8519 -1.8342 -1.8342 -1.7126 -1.7126 3.1940 3.1940 4.6581 4.6581 4.6823 4.6823 4.7334 4.7334 k = 0.0286 0.0165-0.0000 ( 7037 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1961 -7.1961 -4.9478 -4.9478 -3.0585 -3.0585 -2.4648 -2.4648 -2.4567 -2.4567 -1.8859 -1.8859 -1.8319 -1.8319 -1.6824 -1.6824 3.2072 3.2072 4.6295 4.6295 4.6835 4.6835 4.7727 4.7727 k = 0.0429 0.0247-0.0000 ( 7037 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1900 -7.1900 -4.9460 -4.9460 -3.0647 -3.0647 -2.4757 -2.4757 -2.4635 -2.4635 -1.9261 -1.9261 -1.8276 -1.8276 -1.6491 -1.6491 3.2289 3.2289 4.6049 4.6049 4.6856 4.6856 4.8147 4.8147 k = 0.0571 0.0330-0.0000 ( 7029 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1815 -7.1815 -4.9437 -4.9437 -3.0740 -3.0740 -2.4907 -2.4907 -2.4722 -2.4722 -1.9680 -1.9680 -1.8218 -1.8218 -1.6166 -1.6166 3.2590 3.2590 4.5853 4.5853 4.6885 4.6885 4.8579 4.8579 k = 0.0714 0.0412-0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1706 -7.1706 -4.9408 -4.9408 -3.0870 -3.0870 -2.5089 -2.5089 -2.4827 -2.4827 -2.0100 -2.0100 -1.8146 -1.8146 -1.5868 -1.5868 3.2969 3.2969 4.5711 4.5711 4.6923 4.6923 4.8992 4.8992 k = 0.0857 0.0495-0.0000 ( 7051 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1573 -7.1573 -4.9374 -4.9374 -3.1044 -3.1044 -2.5289 -2.5289 -2.4948 -2.4948 -2.0513 -2.0513 -1.8063 -1.8063 -1.5602 -1.5602 3.3421 3.3421 4.5629 4.5629 4.6968 4.6968 4.9131 4.9131 k = 0.1000 0.0577-0.0000 ( 7051 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1416 -7.1416 -4.9337 -4.9337 -3.1271 -3.1271 -2.5494 -2.5494 -2.5085 -2.5085 -2.0915 -2.0915 -1.7970 -1.7970 -1.5373 -1.5373 3.3940 3.3940 4.5610 4.5610 4.7021 4.7021 4.8836 4.8836 k = 0.1143 0.0660-0.0000 ( 7057 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1235 -7.1235 -4.9298 -4.9298 -3.1556 -3.1556 -2.5690 -2.5690 -2.5234 -2.5234 -2.1304 -2.1304 -1.7870 -1.7870 -1.5185 -1.5185 3.4516 3.4516 4.5657 4.5657 4.7081 4.7081 4.8458 4.8458 k = 0.1286 0.0742-0.0000 ( 7063 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1030 -7.1030 -4.9258 -4.9258 -3.1903 -3.1903 -2.5864 -2.5864 -2.5393 -2.5393 -2.1682 -2.1682 -1.7766 -1.7766 -1.5038 -1.5038 3.5141 3.5141 4.5773 4.5773 4.7148 4.7148 4.8053 4.8053 k = 0.1429 0.0825-0.0000 ( 7055 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0802 -7.0802 -4.9219 -4.9219 -3.2313 -3.2313 -2.6008 -2.6008 -2.5560 -2.5560 -2.2047 -2.2047 -1.7657 -1.7657 -1.4933 -1.4933 3.5803 3.5803 4.5959 4.5959 4.7221 4.7221 4.7636 4.7636 k = 0.1571 0.0907-0.0000 ( 7037 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0550 -7.0550 -4.9185 -4.9185 -3.2780 -3.2780 -2.6118 -2.6118 -2.5734 -2.5734 -2.2402 -2.2402 -1.7548 -1.7548 -1.4870 -1.4870 3.6489 3.6489 4.6201 4.6201 4.7232 4.7232 4.7298 4.7298 k = 0.1714 0.0990-0.0000 ( 7041 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0274 -7.0274 -4.9158 -4.9158 -3.3296 -3.3296 -2.6195 -2.6195 -2.5912 -2.5912 -2.2744 -2.2744 -1.7438 -1.7438 -1.4847 -1.4847 3.7184 3.7184 4.6380 4.6380 4.6972 4.6972 4.7379 4.7379 k = 0.1857 0.1072-0.0000 ( 7039 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9975 -6.9975 -4.9141 -4.9141 -3.3851 -3.3851 -2.6244 -2.6244 -2.6092 -2.6092 -2.3073 -2.3073 -1.7329 -1.7329 -1.4864 -1.4864 3.7873 3.7873 4.6150 4.6150 4.7208 4.7208 4.7462 4.7462 k = 0.2000 0.1155-0.0000 ( 7043 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9654 -6.9654 -4.9139 -4.9139 -3.4431 -3.4431 -2.6277 -2.6277 -2.6267 -2.6267 -2.3385 -2.3385 -1.7223 -1.7223 -1.4919 -1.4919 3.8541 3.8541 4.5748 4.5748 4.7545 4.7545 4.7717 4.7717 k = 0.2143 0.1237-0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9309 -6.9309 -4.9157 -4.9157 -3.5025 -3.5025 -2.6453 -2.6453 -2.6287 -2.6287 -2.3673 -2.3673 -1.7119 -1.7119 -1.5009 -1.5009 3.9173 3.9173 4.5322 4.5322 4.7629 4.7629 4.8346 4.8346 k = 0.2286 0.1320-0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8942 -6.8942 -4.9200 -4.9200 -3.5618 -3.5618 -2.6632 -2.6632 -2.6308 -2.6308 -2.3928 -2.3928 -1.7020 -1.7020 -1.5133 -1.5133 3.9756 3.9756 4.4897 4.4897 4.7711 4.7711 4.9073 4.9073 k = 0.2429 0.1402-0.0000 ( 7051 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8553 -6.8553 -4.9274 -4.9274 -3.6199 -3.6199 -2.6807 -2.6807 -2.6349 -2.6349 -2.4134 -2.4134 -1.6924 -1.6924 -1.5288 -1.5288 4.0284 4.0284 4.4478 4.4478 4.7790 4.7790 4.9881 4.9881 k = 0.2571 0.1485-0.0000 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8142 -6.8142 -4.9385 -4.9385 -3.6755 -3.6755 -2.6978 -2.6978 -2.6428 -2.6428 -2.4277 -2.4277 -1.6834 -1.6834 -1.5471 -1.5471 4.0752 4.0752 4.4071 4.4071 4.7864 4.7864 5.0704 5.0704 k = 0.2714 0.1567-0.0000 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.7709 -6.7709 -4.9540 -4.9540 -3.7276 -3.7276 -2.7144 -2.7144 -2.6558 -2.6558 -2.4345 -2.4345 -1.6748 -1.6748 -1.5680 -1.5680 4.1159 4.1159 4.3678 4.3678 4.7934 4.7934 5.0856 5.0856 k = 0.2857 0.1650-0.0000 ( 7079 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.7256 -6.7256 -4.9745 -4.9745 -3.7753 -3.7753 -2.7304 -2.7304 -2.6739 -2.6739 -2.4339 -2.4339 -1.6668 -1.6668 -1.5912 -1.5912 4.1507 4.1507 4.3300 4.3300 4.7997 4.7997 5.0286 5.0286 k = 0.3000 0.1732-0.0000 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.6781 -6.6781 -5.0004 -5.0004 -3.8177 -3.8177 -2.7457 -2.7457 -2.6962 -2.6962 -2.4269 -2.4269 -1.6594 -1.6594 -1.6165 -1.6165 4.1802 4.1802 4.2940 4.2940 4.8053 4.8053 4.9669 4.9669 k = 0.3143 0.1815-0.0000 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.6287 -6.6287 -5.0320 -5.0320 -3.8545 -3.8545 -2.7602 -2.7602 -2.7213 -2.7213 -2.4148 -2.4148 -1.6527 -1.6527 -1.6433 -1.6433 4.2046 4.2046 4.2603 4.2603 4.8103 4.8103 4.9063 4.9063 k = 0.3286 0.1897-0.0000 ( 7077 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5773 -6.5773 -5.0695 -5.0695 -3.8853 -3.8853 -2.7740 -2.7740 -2.7480 -2.7480 -2.3987 -2.3987 -1.6724 -1.6724 -1.6460 -1.6460 4.2189 4.2189 4.2346 4.2346 4.8145 4.8145 4.8482 4.8482 k = 0.3429 0.1979-0.0000 ( 7079 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5240 -6.5240 -5.1126 -5.1126 -3.9102 -3.9102 -2.7871 -2.7871 -2.7750 -2.7750 -2.3796 -2.3796 -1.7023 -1.7023 -1.6402 -1.6402 4.1953 4.1953 4.2456 4.2456 4.7929 4.7929 4.8182 4.8182 k = 0.3571 0.2062-0.0000 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4689 -6.4689 -5.1609 -5.1609 -3.9295 -3.9295 -2.8040 -2.8040 -2.7972 -2.7972 -2.3580 -2.3580 -1.7334 -1.7334 -1.6350 -1.6350 4.1679 4.1679 4.2600 4.2600 4.7409 4.7409 4.8211 4.8211 k = 0.3714 0.2144-0.0000 ( 7079 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.4121 -6.4121 -5.2139 -5.2139 -3.9439 -3.9439 -2.8296 -2.8296 -2.8089 -2.8089 -2.3344 -2.3344 -1.7655 -1.7655 -1.6303 -1.6303 4.1424 4.1424 4.2730 4.2730 4.6923 4.6923 4.8235 4.8235 k = 0.3857 0.2227-0.0000 ( 7083 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.3538 -6.3538 -5.2709 -5.2709 -3.9540 -3.9540 -2.8547 -2.8547 -2.8188 -2.8188 -2.3092 -2.3092 -1.7982 -1.7982 -1.6261 -1.6261 4.1191 4.1191 4.2847 4.2847 4.6470 4.6470 4.8254 4.8254 k = 0.4000 0.2309-0.0000 ( 7089 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.2941 -6.2941 -5.3310 -5.3310 -3.9606 -3.9606 -2.8781 -2.8781 -2.8276 -2.8276 -2.2825 -2.2825 -1.8316 -1.8316 -1.6225 -1.6225 4.0984 4.0984 4.2957 4.2957 4.6052 4.6052 4.8268 4.8268 k = 0.4143 0.2392-0.0000 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2332 -6.2332 -5.3935 -5.3935 -3.9644 -3.9644 -2.8994 -2.8994 -2.8353 -2.8353 -2.2546 -2.2546 -1.8653 -1.8653 -1.6194 -1.6194 4.0802 4.0802 4.3065 4.3065 4.5668 4.5668 4.8279 4.8279 k = 0.4286 0.2474-0.0000 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.1715 -6.1715 -5.4575 -5.4575 -3.9662 -3.9662 -2.9182 -2.9182 -2.8418 -2.8418 -2.2257 -2.2257 -1.8992 -1.8992 -1.6168 -1.6168 4.0646 4.0646 4.3174 4.3174 4.5319 4.5319 4.8286 4.8286 k = 0.4429 0.2557-0.0000 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.1095 -6.1095 -5.5220 -5.5220 -3.9667 -3.9667 -2.9341 -2.9341 -2.8472 -2.8472 -2.1957 -2.1957 -1.9332 -1.9332 -1.6146 -1.6146 4.0518 4.0518 4.3289 4.3289 4.5003 4.5003 4.8292 4.8292 k = 0.4571 0.2639-0.0000 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.0484 -6.0484 -5.5854 -5.5854 -3.9664 -3.9664 -2.9469 -2.9469 -2.8514 -2.8514 -2.1649 -2.1649 -1.9672 -1.9672 -1.6130 -1.6130 4.0417 4.0417 4.3410 4.3410 4.4724 4.4724 4.8295 4.8295 k = 0.4714 0.2722-0.0000 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9906 -5.9906 -5.6451 -5.6451 -3.9658 -3.9658 -2.9562 -2.9562 -2.8544 -2.8544 -2.1334 -2.1334 -2.0010 -2.0010 -1.6118 -1.6118 4.0345 4.0345 4.3536 4.3536 4.4483 4.4483 4.8297 4.8297 k = 0.4857 0.2804-0.0000 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9427 -5.9427 -5.6942 -5.6942 -3.9653 -3.9653 -2.9619 -2.9619 -2.8562 -2.8562 -2.1014 -2.1014 -2.0344 -2.0344 -1.6111 -1.6111 4.0302 4.0302 4.3653 4.3653 4.4297 4.4297 4.8298 4.8298 k = 0.5000 0.2887-0.0000 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9217 -5.9217 -5.7156 -5.7156 -3.9652 -3.9652 -2.9638 -2.9638 -2.8568 -2.8568 -2.0736 -2.0736 -2.0626 -2.0626 -1.6109 -1.6109 4.0287 4.0287 4.3711 4.3711 4.4216 4.4216 4.8299 4.8299 k = 0.5000 0.2887-0.0000 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9217 -5.9217 -5.7156 -5.7156 -3.9652 -3.9652 -2.9638 -2.9638 -2.8568 -2.8568 -2.0736 -2.0736 -2.0626 -2.0626 -1.6109 -1.6109 4.0287 4.0287 4.3711 4.3711 4.4216 4.4216 4.8299 4.8299 k = 0.4921 0.3024-0.0000 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9208 -5.9208 -5.7146 -5.7146 -3.9709 -3.9709 -2.9630 -2.9630 -2.8533 -2.8533 -2.0737 -2.0737 -2.0617 -2.0617 -1.6129 -1.6129 4.0306 4.0306 4.3523 4.3523 4.4236 4.4236 4.8523 4.8523 k = 0.4841 0.3162-0.0000 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9180 -5.9180 -5.7117 -5.7117 -3.9879 -3.9879 -2.9609 -2.9609 -2.8429 -2.8429 -2.0740 -2.0740 -2.0590 -2.0590 -1.6191 -1.6191 4.0361 4.0361 4.3050 4.3050 4.4295 4.4295 4.9112 4.9112 k = 0.4762 0.3299-0.0000 ( 7090 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.9134 -5.9134 -5.7068 -5.7068 -4.0154 -4.0154 -2.9574 -2.9574 -2.8265 -2.8265 -2.0744 -2.0744 -2.0544 -2.0544 -1.6293 -1.6293 4.0440 4.0440 4.2443 4.2443 4.4391 4.4391 4.9923 4.9923 k = 0.4683 0.3437-0.0000 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9070 -5.9070 -5.7000 -5.7000 -4.0521 -4.0521 -2.9525 -2.9525 -2.8051 -2.8051 -2.0752 -2.0752 -2.0483 -2.0483 -1.6433 -1.6433 4.0500 4.0500 4.1836 4.1836 4.4519 4.4519 5.0862 5.0862 k = 0.4603 0.3574-0.0000 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8988 -5.8988 -5.6913 -5.6913 -4.0967 -4.0967 -2.9462 -2.9462 -2.7798 -2.7798 -2.0763 -2.0763 -2.0405 -2.0405 -1.6607 -1.6607 4.0384 4.0384 4.1436 4.1436 4.4674 4.4674 5.1880 5.1880 k = 0.4524 0.3712-0.0000 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8887 -5.8887 -5.6808 -5.6808 -4.1481 -4.1481 -2.9386 -2.9386 -2.7518 -2.7518 -2.0779 -2.0779 -2.0315 -2.0315 -1.6814 -1.6814 3.9928 3.9928 4.1427 4.1427 4.4850 4.4850 5.2950 5.2950 k = 0.4444 0.3849-0.0000 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8769 -5.8769 -5.6686 -5.6686 -4.2048 -4.2048 -2.9297 -2.9297 -2.7221 -2.7221 -2.0802 -2.0802 -2.0213 -2.0213 -1.7047 -1.7047 3.9324 3.9324 4.1629 4.1629 4.5038 4.5038 5.4058 5.4058 k = 0.4365 0.3986-0.0000 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.8633 -5.8633 -5.6546 -5.6546 -4.2657 -4.2657 -2.9196 -2.9196 -2.6914 -2.6914 -2.0836 -2.0836 -2.0103 -2.0103 -1.7301 -1.7301 3.8705 3.8705 4.1916 4.1916 4.5230 4.5230 5.5193 5.5193 k = 0.4286 0.4124-0.0000 ( 7096 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.8480 -5.8480 -5.6392 -5.6392 -4.3299 -4.3299 -2.9084 -2.9084 -2.6605 -2.6605 -2.0882 -2.0882 -1.9987 -1.9987 -1.7570 -1.7570 3.8106 3.8106 4.2251 4.2251 4.5418 4.5418 5.6346 5.6346 k = 0.4206 0.4261-0.0000 ( 7100 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.8309 -5.8309 -5.6224 -5.6224 -4.3965 -4.3965 -2.8961 -2.8961 -2.6297 -2.6297 -2.0948 -2.0948 -1.9868 -1.9868 -1.7843 -1.7843 3.7542 3.7542 4.2620 4.2620 4.5593 4.5593 5.7511 5.7511 k = 0.4127 0.4399-0.0000 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8122 -5.8122 -5.6044 -5.6044 -4.4645 -4.4645 -2.8829 -2.8829 -2.5993 -2.5993 -2.1038 -2.1038 -1.9750 -1.9750 -1.8113 -1.8113 3.7020 3.7020 4.3012 4.3012 4.5749 4.5749 5.8681 5.8681 k = 0.4048 0.4536-0.0000 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.7919 -5.7919 -5.5856 -5.5856 -4.5331 -4.5331 -2.8689 -2.8689 -2.5697 -2.5697 -2.1160 -2.1160 -1.9636 -1.9636 -1.8366 -1.8366 3.6544 3.6544 4.3417 4.3417 4.5879 4.5879 5.9850 5.9850 k = 0.3968 0.4674-0.0000 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7699 -5.7699 -5.5664 -5.5664 -4.6015 -4.6015 -2.8543 -2.8543 -2.5409 -2.5409 -2.1319 -2.1319 -1.9530 -1.9530 -1.8593 -1.8593 3.6115 3.6115 4.3826 4.3826 4.5981 4.5981 6.1009 6.1009 k = 0.3889 0.4811-0.0000 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7464 -5.7464 -5.5475 -5.5475 -4.6686 -4.6686 -2.8393 -2.8393 -2.5129 -2.5129 -2.1520 -2.1520 -1.9433 -1.9433 -1.8785 -1.8785 3.5736 3.5736 4.4229 4.4229 4.6053 4.6053 6.2140 6.2140 k = 0.3810 0.4949-0.0000 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7214 -5.7214 -5.5296 -5.5296 -4.7333 -4.7333 -2.8242 -2.8242 -2.4859 -2.4859 -2.1762 -2.1762 -1.9349 -1.9349 -1.8937 -1.8937 3.5407 3.5407 4.4613 4.4613 4.6097 4.6097 6.2826 6.2826 k = 0.3730 0.5086-0.0000 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6950 -5.6950 -5.5142 -5.5142 -4.7940 -4.7940 -2.8094 -2.8094 -2.4598 -2.4598 -2.2037 -2.2037 -1.9280 -1.9280 -1.9049 -1.9049 3.5130 3.5130 4.4966 4.4966 4.6113 4.6113 6.2598 6.2598 k = 0.3651 0.5224-0.0000 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6672 -5.6672 -5.5028 -5.5028 -4.8487 -4.8487 -2.7954 -2.7954 -2.4347 -2.4347 -2.2334 -2.2334 -1.9227 -1.9227 -1.9127 -1.9127 3.4904 3.4904 4.5279 4.5279 4.6108 4.6108 6.2403 6.2403 k = 0.3571 0.5361-0.0000 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6381 -5.6381 -5.4978 -5.4978 -4.8950 -4.8950 -2.7828 -2.7828 -2.4105 -2.4105 -2.2639 -2.2639 -1.9192 -1.9192 -1.9173 -1.9173 3.4730 3.4730 4.5540 4.5540 4.6084 4.6084 6.2284 6.2284 k = 0.3492 0.5499-0.0000 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6078 -5.6078 -5.5018 -5.5018 -4.9302 -4.9302 -2.7725 -2.7725 -2.3872 -2.3872 -2.2936 -2.2936 -1.9198 -1.9198 -1.9172 -1.9172 3.4607 3.4607 4.5742 4.5742 4.6048 4.6048 6.2232 6.2232 k = 0.3413 0.5636-0.0000 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5764 -5.5764 -5.5169 -5.5169 -4.9517 -4.9517 -2.7655 -2.7655 -2.3650 -2.3650 -2.3208 -2.3208 -1.9200 -1.9200 -1.9171 -1.9171 3.4534 3.4534 4.5881 4.5881 4.6004 4.6004 6.2227 6.2227 k = 0.3333 0.5774-0.0000 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5442 -5.5442 -5.5437 -5.5437 -4.9588 -4.9588 -2.7629 -2.7629 -2.3456 -2.3456 -2.3421 -2.3421 -1.9188 -1.9188 -1.9184 -1.9184 3.4509 3.4509 4.5956 4.5956 4.5959 4.5959 6.2236 6.2236 k = 0.3333 0.5774-0.0000 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5442 -5.5442 -5.5437 -5.5437 -4.9588 -4.9588 -2.7629 -2.7629 -2.3456 -2.3456 -2.3421 -2.3421 -1.9188 -1.9188 -1.9184 -1.9184 3.4509 3.4509 4.5956 4.5956 4.5959 4.5959 6.2236 6.2236 k = 0.3252 0.5633-0.0000 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5832 -5.5832 -5.5098 -5.5098 -4.9520 -4.9520 -2.7659 -2.7659 -2.3618 -2.3618 -2.3235 -2.3235 -1.9216 -1.9216 -1.9155 -1.9155 3.4534 3.4534 4.5913 4.5913 4.5974 4.5974 6.2210 6.2210 k = 0.3171 0.5492-0.0000 ( 7090 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6316 -5.6316 -5.4748 -5.4748 -4.9330 -4.9330 -2.7753 -2.7753 -2.3728 -2.3728 -2.3048 -2.3048 -1.9257 -1.9257 -1.9111 -1.9111 3.4608 3.4608 4.5875 4.5875 4.5936 4.5936 6.2099 6.2099 k = 0.3089 0.5351-0.0000 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6868 -5.6868 -5.4392 -5.4392 -4.9043 -4.9043 -2.7908 -2.7908 -2.3770 -2.3770 -2.2880 -2.2880 -1.9307 -1.9307 -1.9052 -1.9052 3.4727 3.4727 4.5849 4.5849 4.5852 4.5852 6.1867 6.1867 k = 0.3008 0.5210-0.0000 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7465 -5.7465 -5.4031 -5.4031 -4.8682 -4.8682 -2.8115 -2.8115 -2.3750 -2.3750 -2.2734 -2.2734 -1.9359 -1.9359 -1.8980 -1.8980 3.4892 3.4892 4.5730 4.5730 4.5838 4.5838 6.1507 6.1507 k = 0.2927 0.5069-0.0000 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8089 -5.8089 -5.3666 -5.3666 -4.8263 -4.8263 -2.8360 -2.8360 -2.3681 -2.3681 -2.2614 -2.2614 -1.9408 -1.9408 -1.8893 -1.8893 3.5098 3.5098 4.5584 4.5584 4.5845 4.5845 6.1032 6.1032 k = 0.2846 0.4929-0.0000 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8730 -5.8730 -5.3301 -5.3301 -4.7796 -4.7796 -2.8628 -2.8628 -2.3577 -2.3577 -2.2527 -2.2527 -1.9447 -1.9447 -1.8791 -1.8791 3.5343 3.5343 4.5421 4.5421 4.5873 4.5873 6.0466 6.0466 k = 0.2764 0.4788-0.0000 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9377 -5.9377 -5.2936 -5.2936 -4.7292 -4.7292 -2.8906 -2.8906 -2.3451 -2.3451 -2.2477 -2.2477 -1.9470 -1.9470 -1.8674 -1.8674 3.5625 3.5625 4.5250 4.5250 4.5923 4.5923 5.9833 5.9833 k = 0.2683 0.4647-0.0000 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0026 -6.0026 -5.2575 -5.2575 -4.6754 -4.6754 -2.9181 -2.9181 -2.3314 -2.3314 -2.2468 -2.2468 -1.9472 -1.9472 -1.8540 -1.8540 3.5940 3.5940 4.5078 4.5079 4.5998 4.5998 5.9153 5.9153 k = 0.2602 0.4506-0.0000 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0672 -6.0672 -5.2220 -5.2220 -4.6190 -4.6190 -2.9445 -2.9445 -2.3172 -2.3172 -2.2502 -2.2502 -1.9449 -1.9449 -1.8389 -1.8389 3.6284 3.6284 4.4913 4.4913 4.6098 4.6098 5.8439 5.8439 k = 0.2520 0.4365-0.0000 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1310 -6.1310 -5.1873 -5.1873 -4.5601 -4.5601 -2.9689 -2.9689 -2.3034 -2.3034 -2.2576 -2.2576 -1.9402 -1.9402 -1.8220 -1.8220 3.6655 3.6655 4.4758 4.4758 4.6225 4.6225 5.7701 5.7701 k = 0.2439 0.4225-0.0000 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.1939 -6.1939 -5.1537 -5.1537 -4.4991 -4.4991 -2.9908 -2.9908 -2.2903 -2.2903 -2.2687 -2.2687 -1.9332 -1.9332 -1.8034 -1.8034 3.7047 3.7047 4.4618 4.4618 4.6378 4.6378 5.6944 5.6944 k = 0.2358 0.4084-0.0000 ( 7090 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.2556 -6.2556 -5.1215 -5.1215 -4.4362 -4.4362 -3.0094 -3.0094 -2.2833 -2.2833 -2.2779 -2.2779 -1.9244 -1.9244 -1.7832 -1.7832 3.7457 3.7457 4.4498 4.4498 4.6557 4.6557 5.6175 5.6175 k = 0.2276 0.3943-0.0000 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.3160 -6.3160 -5.0909 -5.0909 -4.3716 -4.3716 -3.0245 -3.0245 -2.2999 -2.2999 -2.2672 -2.2672 -1.9143 -1.9143 -1.7615 -1.7615 3.7877 3.7877 4.4399 4.4399 4.6760 4.6760 5.5396 5.5396 k = 0.2195 0.3802-0.0000 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.3749 -6.3749 -5.0623 -5.0623 -4.3057 -4.3057 -3.0355 -3.0355 -2.3187 -2.3187 -2.2576 -2.2576 -1.9032 -1.9032 -1.7386 -1.7386 3.8302 3.8302 4.4325 4.4325 4.6987 4.6987 5.4611 5.4611 k = 0.2114 0.3661-0.0000 ( 7098 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.4322 -6.4322 -5.0358 -5.0358 -4.2384 -4.2384 -3.0422 -3.0422 -2.3388 -2.3388 -2.2493 -2.2493 -1.8917 -1.8917 -1.7148 -1.7148 3.8725 3.8725 4.4277 4.4277 4.7233 4.7233 5.3823 5.3823 k = 0.2033 0.3520-0.0000 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.4879 -6.4879 -5.0117 -5.0117 -4.1702 -4.1702 -3.0443 -3.0443 -2.3600 -2.3600 -2.2422 -2.2422 -1.8799 -1.8799 -1.6903 -1.6903 3.9135 3.9135 4.4257 4.4257 4.7494 4.7494 5.3037 5.3037 k = 0.1951 0.3380-0.0000 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.5418 -6.5418 -4.9901 -4.9901 -4.1011 -4.1011 -3.0416 -3.0416 -2.3817 -2.3817 -2.2363 -2.2363 -1.8682 -1.8682 -1.6655 -1.6655 3.9521 3.9521 4.4267 4.4267 4.7763 4.7763 5.2257 5.2257 k = 0.1870 0.3239-0.0000 ( 7096 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.5939 -6.5939 -4.9712 -4.9712 -4.0314 -4.0314 -3.0341 -3.0341 -2.4035 -2.4035 -2.2312 -2.2312 -1.8569 -1.8569 -1.6408 -1.6408 3.9868 3.9868 4.4309 4.4309 4.8028 4.8028 5.1494 5.1494 k = 0.1789 0.3098-0.0000 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.6441 -6.6441 -4.9550 -4.9550 -3.9613 -3.9613 -3.0217 -3.0217 -2.4252 -2.4252 -2.2270 -2.2270 -1.8461 -1.8461 -1.6165 -1.6165 4.0159 4.0159 4.4386 4.4386 4.8273 4.8273 5.0757 5.0757 k = 0.1707 0.2957-0.0000 ( 7100 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -6.6923 -6.6923 -4.9414 -4.9414 -3.8912 -3.8912 -3.0045 -3.0045 -2.4465 -2.4465 -2.2234 -2.2234 -1.8359 -1.8359 -1.5931 -1.5931 4.0371 4.0371 4.4501 4.4501 4.8469 4.8469 5.0061 5.0061 k = 0.1626 0.2816-0.0000 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.7385 -6.7385 -4.9305 -4.9305 -3.8211 -3.8211 -2.9827 -2.9827 -2.4670 -2.4670 -2.2202 -2.2202 -1.8265 -1.8265 -1.5710 -1.5710 4.0481 4.0481 4.4655 4.4655 4.8577 4.8577 4.9426 4.9426 k = 0.1545 0.2676-0.0000 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.7828 -6.7828 -4.9220 -4.9220 -3.7516 -3.7516 -2.9567 -2.9567 -2.4865 -2.4865 -2.2172 -2.2172 -1.8181 -1.8181 -1.5504 -1.5504 4.0467 4.0467 4.4851 4.4851 4.8553 4.8553 4.8868 4.8868 k = 0.1463 0.2535-0.0000 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8249 -6.8249 -4.9159 -4.9159 -3.6829 -3.6829 -2.9267 -2.9267 -2.5047 -2.5047 -2.2141 -2.2141 -1.8107 -1.8107 -1.5319 -1.5319 4.0313 4.0313 4.5087 4.5087 4.8377 4.8377 4.8405 4.8405 k = 0.1382 0.2394-0.0000 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8649 -6.8649 -4.9119 -4.9119 -3.6155 -3.6155 -2.8932 -2.8932 -2.5213 -2.5213 -2.2108 -2.2108 -1.8043 -1.8043 -1.5156 -1.5156 4.0019 4.0019 4.5359 4.5359 4.8033 4.8033 4.8088 4.8088 k = 0.1301 0.2253-0.0000 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9028 -6.9028 -4.9097 -4.9097 -3.5497 -3.5497 -2.8568 -2.8568 -2.5360 -2.5360 -2.2070 -2.2070 -1.7991 -1.7991 -1.5020 -1.5020 3.9594 3.9594 4.5661 4.5661 4.7721 4.7721 4.7765 4.7765 k = 0.1220 0.2112-0.0000 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9385 -6.9385 -4.9092 -4.9092 -3.4861 -3.4861 -2.8180 -2.8180 -2.5485 -2.5485 -2.2023 -2.2023 -1.7952 -1.7952 -1.4914 -1.4914 3.9062 3.9062 4.5986 4.5986 4.7342 4.7342 4.7568 4.7568 k = 0.1138 0.1971-0.0000 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9720 -6.9720 -4.9100 -4.9100 -3.4252 -3.4252 -2.7776 -2.7776 -2.5584 -2.5584 -2.1963 -2.1963 -1.7924 -1.7924 -1.4840 -1.4840 3.8450 3.8450 4.6328 4.6328 4.6970 4.6970 4.7436 4.7436 k = 0.1057 0.1831-0.0000 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0032 -7.0032 -4.9120 -4.9120 -3.3677 -3.3677 -2.7365 -2.7365 -2.5655 -2.5655 -2.1885 -2.1885 -1.7909 -1.7909 -1.4801 -1.4801 3.7787 3.7787 4.6624 4.6624 4.6679 4.6679 4.7352 4.7352 k = 0.0976 0.1690-0.0000 ( 7048 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0323 -7.0323 -4.9148 -4.9148 -3.3141 -3.3141 -2.6955 -2.6955 -2.5693 -2.5693 -2.1786 -2.1786 -1.7907 -1.7907 -1.4799 -1.4799 3.7098 3.7098 4.6322 4.6322 4.6999 4.6999 4.7334 4.7334 k = 0.0894 0.1549-0.0000 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0591 -7.0591 -4.9182 -4.9182 -3.2651 -3.2651 -2.6555 -2.6555 -2.5695 -2.5695 -2.1657 -2.1657 -1.7918 -1.7918 -1.4836 -1.4836 3.6403 3.6403 4.6066 4.6066 4.7124 4.7124 4.7532 4.7532 k = 0.0813 0.1408-0.0000 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0836 -7.0836 -4.9220 -4.9220 -3.2213 -3.2213 -2.6178 -2.6178 -2.5660 -2.5660 -2.1494 -2.1494 -1.7940 -1.7940 -1.4912 -1.4912 3.5722 3.5722 4.5863 4.5863 4.7107 4.7107 4.7883 4.7883 k = 0.0732 0.1267-0.0000 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1058 -7.1058 -4.9260 -4.9260 -3.1831 -3.1831 -2.5832 -2.5832 -2.5586 -2.5586 -2.1289 -2.1289 -1.7973 -1.7973 -1.5029 -1.5029 3.5067 3.5067 4.5717 4.5717 4.7070 4.7070 4.8256 4.8256 k = 0.0650 0.1127-0.0000 ( 7056 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1257 -7.1257 -4.9301 -4.9301 -3.1507 -3.1507 -2.5533 -2.5533 -2.5472 -2.5472 -2.1040 -2.1040 -1.8015 -1.8015 -1.5185 -1.5185 3.4452 3.4452 4.5629 4.5629 4.7029 4.7029 4.8627 4.8627 k = 0.0569 0.0986-0.0000 ( 7044 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1433 -7.1433 -4.9340 -4.9340 -3.1239 -3.1239 -2.5352 -2.5352 -2.5256 -2.5256 -2.0746 -2.0746 -1.8066 -1.8066 -1.5381 -1.5381 3.3887 3.3887 4.5601 4.5601 4.6988 4.6988 4.8986 4.8986 k = 0.0488 0.0845-0.0000 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1585 -7.1585 -4.9377 -4.9377 -3.1025 -3.1025 -2.5196 -2.5196 -2.5042 -2.5042 -2.0410 -2.0410 -1.8121 -1.8121 -1.5615 -1.5615 3.3381 3.3381 4.5631 4.5631 4.6949 4.6949 4.9323 4.9323 k = 0.0407 0.0704-0.0000 ( 7044 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1715 -7.1715 -4.9410 -4.9410 -3.0858 -3.0858 -2.5035 -2.5035 -2.4870 -2.4870 -2.0039 -2.0039 -1.8178 -1.8178 -1.5884 -1.5884 3.2940 3.2940 4.5719 4.5719 4.6912 4.6912 4.9000 4.9000 k = 0.0325 0.0563-0.0000 ( 7042 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1821 -7.1821 -4.9438 -4.9438 -3.0733 -3.0733 -2.4880 -2.4880 -2.4737 -2.4737 -1.9644 -1.9644 -1.8233 -1.8233 -1.6182 -1.6182 3.2570 3.2570 4.5863 4.5863 4.6880 4.6880 4.8561 4.8561 k = 0.0244 0.0422-0.0000 ( 7032 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1903 -7.1903 -4.9461 -4.9461 -3.0643 -3.0643 -2.4746 -2.4746 -2.4638 -2.4638 -1.9240 -1.9240 -1.8283 -1.8283 -1.6504 -1.6504 3.2278 3.2278 4.6059 4.6059 4.6854 4.6854 4.8130 4.8130 k = 0.0163 0.0282-0.0000 ( 7040 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1962 -7.1962 -4.9478 -4.9478 -3.0583 -3.0583 -2.4645 -2.4645 -2.4566 -2.4566 -1.8847 -1.8847 -1.8321 -1.8321 -1.6833 -1.6833 3.2067 3.2067 4.6303 4.6303 4.6835 4.6835 4.7715 4.7715 k = 0.0081 0.0141-0.0000 ( 7037 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1997 -7.1997 -4.9488 -4.9488 -3.0549 -3.0549 -2.4587 -2.4587 -2.4518 -2.4518 -1.8515 -1.8515 -1.8343 -1.8343 -1.7129 -1.7129 3.1939 3.1939 4.6585 4.6585 4.6823 4.6823 4.7329 4.7329 k = 0.0000 0.0000 0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.2009 -7.2009 -4.9491 -4.9491 -3.0538 -3.0538 -2.4569 -2.4569 -2.4500 -2.4500 -1.8386 -1.8386 -1.8326 -1.8326 -1.7270 -1.7270 3.1896 3.1896 4.6798 4.6798 4.6838 4.6838 4.7062 4.7062 k = 0.0000 0.0000 0.0000 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.2009 -7.2009 -4.9491 -4.9491 -3.0538 -3.0538 -2.4569 -2.4569 -2.4500 -2.4500 -1.8386 -1.8386 -1.8326 -1.8326 -1.7270 -1.7270 3.1896 3.1896 4.6798 4.6798 4.6838 4.6838 4.7062 4.7062 k = 0.0000 0.0000 0.0165 ( 7053 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1998 -7.1998 -4.9536 -4.9536 -3.0496 -3.0496 -2.4567 -2.4567 -2.4498 -2.4498 -1.8386 -1.8386 -1.8326 -1.8326 -1.7270 -1.7270 3.1889 3.1889 4.6765 4.6765 4.6806 4.6806 4.7033 4.7033 k = 0.0000 0.0000 0.0330 ( 7035 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1964 -7.1964 -4.9667 -4.9667 -3.0372 -3.0372 -2.4561 -2.4561 -2.4493 -2.4493 -1.8388 -1.8388 -1.8328 -1.8328 -1.7269 -1.7269 3.1867 3.1867 4.6669 4.6669 4.6711 4.6711 4.6946 4.6946 k = 0.0000 0.0000 0.0495 ( 7035 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1908 -7.1908 -4.9882 -4.9882 -3.0170 -3.0170 -2.4552 -2.4552 -2.4483 -2.4483 -1.8390 -1.8390 -1.8331 -1.8331 -1.7268 -1.7268 3.1831 3.1831 4.6513 4.6513 4.6558 4.6558 4.6802 4.6802 k = 0.0000 0.0000 0.0660 ( 7029 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1829 -7.1829 -5.0174 -5.0174 -2.9896 -2.9896 -2.4539 -2.4539 -2.4471 -2.4471 -1.8394 -1.8394 -1.8334 -1.8334 -1.7266 -1.7266 3.1781 3.1781 4.6304 4.6304 4.6351 4.6351 4.6603 4.6603 k = 0.0000 0.0000 0.0825 ( 7035 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1728 -7.1728 -5.0535 -5.0535 -2.9559 -2.9559 -2.4523 -2.4523 -2.4454 -2.4454 -1.8398 -1.8398 -1.8339 -1.8339 -1.7265 -1.7265 3.1717 3.1717 4.6048 4.6048 4.6099 4.6099 4.6351 4.6351 k = 0.0000 0.0000 0.0990 ( 7035 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1605 -7.1605 -5.0957 -5.0957 -2.9166 -2.9166 -2.4504 -2.4504 -2.4435 -2.4435 -1.8404 -1.8404 -1.8344 -1.8344 -1.7265 -1.7265 3.1638 3.1638 4.5755 4.5755 4.5810 4.5810 4.6051 4.6051 k = 0.0000 0.0000 0.1155 ( 7023 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1460 -7.1460 -5.1431 -5.1431 -2.8728 -2.8728 -2.4481 -2.4481 -2.4412 -2.4412 -1.8410 -1.8410 -1.8351 -1.8351 -1.7266 -1.7266 3.1547 3.1547 4.5432 4.5432 4.5491 4.5491 4.5709 4.5709 k = 0.0000 0.0000 0.1320 ( 7023 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1292 -7.1292 -5.1950 -5.1950 -2.8252 -2.8252 -2.4456 -2.4456 -2.4387 -2.4387 -1.8417 -1.8417 -1.8358 -1.8358 -1.7269 -1.7269 3.1442 3.1442 4.5087 4.5087 4.5150 4.5150 4.5330 4.5330 k = 0.0000 0.0000 0.1485 ( 7023 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.1103 -7.1103 -5.2505 -5.2505 -2.7748 -2.7748 -2.4429 -2.4429 -2.4359 -2.4359 -1.8425 -1.8425 -1.8366 -1.8366 -1.7275 -1.7275 3.1327 3.1327 4.4727 4.4727 4.4796 4.4796 4.4922 4.4922 k = 0.0000 0.0000 0.1650 ( 7029 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0892 -7.0892 -5.3090 -5.3090 -2.7222 -2.7222 -2.4399 -2.4399 -2.4329 -2.4329 -1.8434 -1.8434 -1.8375 -1.8375 -1.7286 -1.7286 3.1202 3.1202 4.4358 4.4358 4.4434 4.4434 4.4492 4.4492 k = 0.0000 0.0000 0.1815 ( 7029 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0660 -7.0660 -5.3697 -5.3697 -2.6681 -2.6681 -2.4367 -2.4367 -2.4298 -2.4298 -1.8443 -1.8443 -1.8385 -1.8385 -1.7301 -1.7301 3.1069 3.1069 4.3978 4.3978 4.4055 4.4055 4.4070 4.4070 k = 0.0000 0.0000 0.1980 ( 7053 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0406 -7.0406 -5.4323 -5.4323 -2.6132 -2.6132 -2.4334 -2.4334 -2.4265 -2.4265 -1.8453 -1.8453 -1.8395 -1.8395 -1.7323 -1.7323 3.0931 3.0931 4.3555 4.3555 4.3654 4.3654 4.3710 4.3710 k = 0.0000 0.0000 0.2145 ( 7047 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -7.0132 -7.0132 -5.4961 -5.4961 -2.5580 -2.5580 -2.4301 -2.4301 -2.4231 -2.4231 -1.8463 -1.8463 -1.8405 -1.8405 -1.7352 -1.7352 3.0790 3.0790 4.3099 4.3099 4.3290 4.3290 4.3358 4.3358 k = 0.0000 0.0000 0.2310 ( 7041 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9837 -6.9837 -5.5608 -5.5608 -2.5030 -2.5030 -2.4266 -2.4266 -2.4196 -2.4196 -1.8474 -1.8474 -1.8416 -1.8416 -1.7391 -1.7391 3.0650 3.0650 4.2639 4.2639 4.2945 4.2945 4.3019 4.3019 k = 0.0000 0.0000 0.2475 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9523 -6.9523 -5.6259 -5.6259 -2.4487 -2.4487 -2.4230 -2.4230 -2.4162 -2.4162 -1.8485 -1.8485 -1.8427 -1.8427 -1.7439 -1.7439 3.0512 3.0512 4.2183 4.2183 4.2616 4.2616 4.2694 4.2694 k = 0.0000 0.0000 0.2640 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.9189 -6.9189 -5.6912 -5.6912 -2.4202 -2.4202 -2.4128 -2.4128 -2.3946 -2.3946 -1.8496 -1.8496 -1.8439 -1.8439 -1.7499 -1.7499 3.0379 3.0379 4.1740 4.1740 4.2307 4.2307 4.2387 4.2387 k = 0.0000 0.0000 0.2805 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8837 -6.8837 -5.7562 -5.7562 -2.4167 -2.4167 -2.4095 -2.4095 -2.3425 -2.3425 -1.8507 -1.8507 -1.8450 -1.8450 -1.7572 -1.7572 3.0253 3.0253 4.1313 4.1313 4.2018 4.2018 4.2101 4.2101 k = 0.0000 0.0000 0.2970 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8467 -6.8467 -5.8206 -5.8206 -2.4135 -2.4135 -2.4063 -2.4063 -2.2919 -2.2919 -1.8517 -1.8517 -1.8461 -1.8461 -1.7659 -1.7659 3.0137 3.0137 4.0909 4.0909 4.1751 4.1751 4.1837 4.1837 k = 0.0000 0.0000 0.3135 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.8081 -6.8081 -5.8843 -5.8843 -2.4105 -2.4105 -2.4033 -2.4033 -2.2430 -2.2430 -1.8527 -1.8527 -1.8471 -1.8471 -1.7763 -1.7763 3.0031 3.0031 4.0532 4.0532 4.1509 4.1509 4.1597 4.1597 k = 0.0000 0.0000 0.3300 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.7680 -6.7680 -5.9467 -5.9467 -2.4077 -2.4077 -2.4005 -2.4005 -2.1960 -2.1960 -1.8537 -1.8537 -1.8480 -1.8480 -1.7884 -1.7884 2.9936 2.9936 4.0186 4.0186 4.1293 4.1293 4.1382 4.1382 k = 0.0000 0.0000 0.3465 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -6.7269 -6.7269 -6.0075 -6.0075 -2.4052 -2.4052 -2.3980 -2.3980 -2.1513 -2.1513 -1.8545 -1.8545 -1.8489 -1.8489 -1.8023 -1.8023 2.9855 2.9855 3.9877 3.9877 4.1103 4.1103 4.1194 4.1194 k = 0.0000 0.0000 0.3630 ( 7017 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.6850 -6.6850 -6.0662 -6.0662 -2.4031 -2.4031 -2.3958 -2.3958 -2.1088 -2.1088 -1.8553 -1.8553 -1.8497 -1.8497 -1.8182 -1.8182 2.9786 2.9786 3.9607 3.9607 4.0942 4.0942 4.1034 4.1034 k = 0.0000 0.0000 0.3795 ( 7017 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.6432 -6.6432 -6.1218 -6.1218 -2.4012 -2.4012 -2.3940 -2.3940 -2.0688 -2.0688 -1.8561 -1.8561 -1.8504 -1.8504 -1.8361 -1.8361 2.9730 2.9730 3.9381 3.9381 4.0808 4.0808 4.0901 4.0901 k = 0.0000 0.0000 0.3960 ( 7011 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.6029 -6.6029 -6.1730 -6.1730 -2.3998 -2.3998 -2.3925 -2.3925 -2.0313 -2.0313 -1.8587 -1.8587 -1.8543 -1.8543 -1.8509 -1.8509 2.9687 2.9687 3.9202 3.9202 4.0704 4.0704 4.0798 4.0798 k = 0.0000 0.0000 0.4125 ( 7005 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5666 -6.5666 -6.2170 -6.2170 -2.3987 -2.3987 -2.3915 -2.3915 -1.9964 -1.9964 -1.8792 -1.8792 -1.8565 -1.8565 -1.8513 -1.8513 2.9656 2.9656 3.9072 3.9072 4.0629 4.0629 4.0723 4.0723 k = 0.0000 0.0000 0.4290 ( 6993 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5396 -6.5396 -6.2487 -6.2487 -2.3981 -2.3981 -2.3908 -2.3908 -1.9648 -1.9648 -1.9032 -1.9032 -1.8569 -1.8569 -1.8515 -1.8515 2.9638 2.9638 3.8993 3.8993 4.0584 4.0584 4.0679 4.0679 k = 0.0000 0.0000 0.4455 ( 6986 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5292 -6.5292 -6.2607 -6.2607 -2.3979 -2.3979 -2.3906 -2.3906 -1.9435 -1.9435 -1.9219 -1.9219 -1.8569 -1.8569 -1.8516 -1.8516 2.9632 2.9632 3.8966 3.8966 4.0569 4.0569 4.0664 4.0664 k = 0.0000 0.0000 0.4455 ( 6986 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5292 -6.5292 -6.2607 -6.2607 -2.3979 -2.3979 -2.3906 -2.3906 -1.9435 -1.9435 -1.9219 -1.9219 -1.8569 -1.8569 -1.8516 -1.8516 2.9632 2.9632 3.8966 3.8966 4.0569 4.0569 4.0664 4.0664 k = 0.0143 0.0082 0.4455 ( 6986 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5280 -6.5280 -6.2597 -6.2597 -2.4033 -2.4033 -2.3933 -2.3933 -1.9437 -1.9437 -1.9192 -1.9192 -1.8584 -1.8584 -1.8526 -1.8526 2.9658 2.9658 3.9005 3.9005 4.0597 4.0597 4.0696 4.0696 k = 0.0286 0.0165 0.4455 ( 6990 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5247 -6.5247 -6.2568 -6.2568 -2.4241 -2.4241 -2.3962 -2.3962 -1.9441 -1.9441 -1.9133 -1.9133 -1.8628 -1.8628 -1.8536 -1.8536 2.9734 2.9734 3.9120 3.9120 4.0665 4.0665 4.0810 4.0810 k = 0.0429 0.0247 0.4455 ( 7014 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5191 -6.5191 -6.2519 -6.2519 -2.4582 -2.4582 -2.3995 -2.3995 -1.9449 -1.9449 -1.9129 -1.9129 -1.8642 -1.8642 -1.8540 -1.8540 2.9862 2.9862 3.9302 3.9302 4.0757 4.0757 4.1027 4.1027 k = 0.0571 0.0330 0.4455 ( 7032 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5113 -6.5113 -6.2452 -6.2452 -2.5024 -2.5024 -2.4038 -2.4038 -1.9467 -1.9467 -1.9268 -1.9268 -1.8567 -1.8567 -1.8519 -1.8519 3.0040 3.0040 3.9543 3.9543 4.0876 4.0876 4.1347 4.1347 k = 0.0714 0.0412 0.4455 ( 7044 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5013 -6.5013 -6.2364 -6.2364 -2.5548 -2.5548 -2.4091 -2.4091 -1.9587 -1.9587 -1.9427 -1.9427 -1.8557 -1.8557 -1.8366 -1.8366 3.0268 3.0268 3.9832 3.9832 4.1026 4.1026 4.1772 4.1772 k = 0.0857 0.0495 0.4455 ( 7048 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4891 -6.4891 -6.2258 -6.2258 -2.6137 -2.6137 -2.4155 -2.4155 -1.9914 -1.9914 -1.9460 -1.9460 -1.8562 -1.8562 -1.8181 -1.8181 3.0544 3.0544 4.0161 4.0161 4.1206 4.1206 4.2300 4.2300 k = 0.1000 0.0577 0.4455 ( 7052 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4747 -6.4747 -6.2134 -6.2134 -2.6778 -2.6778 -2.4227 -2.4227 -2.0322 -2.0322 -1.9477 -1.9477 -1.8569 -1.8569 -1.7997 -1.7997 3.0868 3.0868 4.0526 4.0526 4.1418 4.1418 4.2927 4.2927 k = 0.1143 0.0660 0.4455 ( 7052 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4582 -6.4582 -6.1990 -6.1990 -2.7463 -2.7463 -2.4308 -2.4308 -2.0788 -2.0788 -1.9494 -1.9494 -1.8578 -1.8578 -1.7825 -1.7825 3.1235 3.1235 4.0925 4.0925 4.1660 4.1660 4.3645 4.3645 k = 0.1286 0.0742 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4395 -6.4395 -6.1829 -6.1829 -2.8184 -2.8184 -2.4397 -2.4397 -2.1303 -2.1303 -1.9512 -1.9512 -1.8588 -1.8588 -1.7668 -1.7668 3.1643 3.1643 4.1360 4.1360 4.1931 4.1931 4.4443 4.4443 k = 0.1429 0.0825 0.4455 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4187 -6.4187 -6.1650 -6.1650 -2.8935 -2.8935 -2.4493 -2.4493 -2.1861 -2.1861 -1.9532 -1.9532 -1.8601 -1.8601 -1.7530 -1.7530 3.2088 3.2088 4.1831 4.1831 4.2231 4.2231 4.5310 4.5310 k = 0.1571 0.0907 0.4455 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3959 -6.3959 -6.1453 -6.1453 -2.9711 -2.9711 -2.4594 -2.4594 -2.2456 -2.2456 -1.9552 -1.9552 -1.8616 -1.8616 -1.7411 -1.7411 3.2565 3.2565 4.2337 4.2337 4.2560 4.2560 4.6235 4.6235 k = 0.1714 0.0990 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3710 -6.3710 -6.1240 -6.1240 -3.0508 -3.0508 -2.4700 -2.4700 -2.3084 -2.3084 -1.9574 -1.9574 -1.8633 -1.8633 -1.7311 -1.7311 3.3069 3.3069 4.2864 4.2864 4.2932 4.2932 4.7206 4.7206 k = 0.1857 0.1072 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3441 -6.3441 -6.1010 -6.1010 -3.1322 -3.1322 -2.4810 -2.4810 -2.3738 -2.3738 -1.9596 -1.9596 -1.8652 -1.8652 -1.7230 -1.7230 3.3594 3.3594 4.3280 4.3280 4.3476 4.3476 4.8212 4.8212 k = 0.2000 0.1155 0.4455 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3152 -6.3152 -6.0765 -6.0765 -3.2149 -3.2149 -2.4922 -2.4922 -2.4414 -2.4414 -1.9620 -1.9620 -1.8673 -1.8673 -1.7166 -1.7166 3.4135 3.4135 4.3682 4.3682 4.4092 4.4092 4.9240 4.9240 k = 0.2143 0.1237 0.4455 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2845 -6.2845 -6.0505 -6.0505 -3.2987 -3.2987 -2.5108 -2.5108 -2.5034 -2.5034 -1.9644 -1.9644 -1.8696 -1.8696 -1.7118 -1.7118 3.4687 3.4687 4.4103 4.4103 4.4745 4.4745 5.0280 5.0280 k = 0.2286 0.1320 0.4455 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2521 -6.2521 -6.0230 -6.0230 -3.3833 -3.3833 -2.5811 -2.5811 -2.5149 -2.5149 -1.9669 -1.9669 -1.8720 -1.8720 -1.7084 -1.7084 3.5244 3.5244 4.4541 4.4541 4.5432 4.5432 5.1321 5.1321 k = 0.2429 0.1402 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2179 -6.2179 -5.9942 -5.9942 -3.4683 -3.4683 -2.6522 -2.6522 -2.5263 -2.5263 -1.9694 -1.9694 -1.8746 -1.8746 -1.7063 -1.7063 3.5801 3.5801 4.4995 4.4995 4.6148 4.6148 5.2354 5.2354 k = 0.2571 0.1485 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1821 -6.1821 -5.9642 -5.9642 -3.5535 -3.5535 -2.7235 -2.7235 -2.5376 -2.5376 -1.9719 -1.9719 -1.8773 -1.8773 -1.7054 -1.7054 3.6354 3.6354 4.5462 4.5462 4.6890 4.6890 5.3368 5.3368 k = 0.2714 0.1567 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1450 -6.1450 -5.9330 -5.9330 -3.6386 -3.6386 -2.7945 -2.7945 -2.5487 -2.5487 -1.9745 -1.9745 -1.8800 -1.8800 -1.7054 -1.7054 3.6899 3.6899 4.5938 4.5938 4.7654 4.7654 5.4357 5.4357 k = 0.2857 0.1650 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1066 -6.1066 -5.9007 -5.9007 -3.7234 -3.7234 -2.8649 -2.8649 -2.5595 -2.5595 -1.9770 -1.9770 -1.8829 -1.8829 -1.7062 -1.7062 3.7432 3.7432 4.6420 4.6420 4.8434 4.8434 5.5313 5.5313 k = 0.3000 0.1732 0.4455 ( 7058 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0671 -6.0671 -5.8674 -5.8674 -3.8076 -3.8076 -2.9341 -2.9341 -2.5699 -2.5699 -1.9794 -1.9794 -1.8857 -1.8857 -1.7076 -1.7076 3.7951 3.7951 4.6905 4.6905 4.9224 4.9224 5.6230 5.6230 k = 0.3143 0.1815 0.4455 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0270 -6.0270 -5.8333 -5.8333 -3.8910 -3.8910 -3.0017 -3.0017 -2.5800 -2.5800 -1.9818 -1.9818 -1.8886 -1.8886 -1.7096 -1.7096 3.8452 3.8452 4.7389 4.7389 5.0017 5.0017 5.7097 5.7097 k = 0.3286 0.1897 0.4455 ( 7042 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9864 -5.9864 -5.7983 -5.7983 -3.9732 -3.9732 -3.0673 -3.0673 -2.5895 -2.5895 -1.9841 -1.9841 -1.8914 -1.8914 -1.7119 -1.7119 3.8933 3.8933 4.7867 4.7867 5.0806 5.0806 5.7904 5.7904 k = 0.3429 0.1979 0.4455 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9459 -5.9459 -5.7625 -5.7625 -4.0538 -4.0538 -3.1303 -3.1303 -2.5985 -2.5985 -1.9863 -1.9863 -1.8942 -1.8942 -1.7145 -1.7145 3.9392 3.9392 4.8336 4.8336 5.1581 5.1581 5.8629 5.8629 k = 0.3571 0.2062 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9059 -5.9059 -5.7260 -5.7260 -4.1327 -4.1327 -3.1903 -3.1903 -2.6069 -2.6069 -1.9884 -1.9884 -1.8968 -1.8968 -1.7173 -1.7173 3.9826 3.9826 4.8789 4.8789 5.2336 5.2336 5.9250 5.9250 k = 0.3714 0.2144 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8672 -5.8672 -5.6888 -5.6888 -4.2092 -4.2092 -3.2467 -3.2467 -2.6146 -2.6146 -1.9903 -1.9903 -1.8993 -1.8993 -1.7200 -1.7200 4.0234 4.0234 4.9222 4.9222 5.3059 5.3059 5.9737 5.9737 k = 0.3857 0.2227 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8303 -5.8303 -5.6511 -5.6511 -4.2830 -4.2830 -3.2992 -3.2992 -2.6216 -2.6216 -1.9921 -1.9921 -1.9016 -1.9016 -1.7228 -1.7228 4.0612 4.0612 4.9629 4.9629 5.3743 5.3743 6.0072 6.0072 k = 0.4000 0.2309 0.4455 ( 7056 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7960 -5.7960 -5.6132 -5.6132 -4.3532 -4.3532 -3.3471 -3.3471 -2.6279 -2.6279 -1.9937 -1.9937 -1.9037 -1.9037 -1.7254 -1.7254 4.0957 4.0957 5.0006 5.0006 5.4376 5.4376 6.0257 6.0257 k = 0.4143 0.2392 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7650 -5.7650 -5.5755 -5.5755 -4.4192 -4.4192 -3.3900 -3.3900 -2.6335 -2.6335 -1.9951 -1.9951 -1.9056 -1.9056 -1.7278 -1.7278 4.1266 4.1266 5.0346 5.0346 5.4949 5.4949 6.0321 6.0321 k = 0.4286 0.2474 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7378 -5.7378 -5.5389 -5.5389 -4.4798 -4.4798 -3.4273 -3.4273 -2.6382 -2.6382 -1.9964 -1.9964 -1.9072 -1.9072 -1.7299 -1.7299 4.1536 4.1536 5.0645 5.0645 5.5452 5.5452 6.0302 6.0302 k = 0.4429 0.2557 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7150 -5.7150 -5.5047 -5.5047 -4.5336 -4.5336 -3.4586 -3.4586 -2.6421 -2.6421 -1.9974 -1.9974 -1.9086 -1.9086 -1.7317 -1.7317 4.1764 4.1764 5.0897 5.0897 5.5877 5.5877 6.0239 6.0239 k = 0.4571 0.2639 0.4455 ( 7052 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6969 -5.6969 -5.4746 -5.4746 -4.5789 -4.5789 -3.4835 -3.4835 -2.6452 -2.6452 -1.9982 -1.9982 -1.9097 -1.9097 -1.7332 -1.7332 4.1945 4.1945 5.1098 5.1098 5.6214 5.6214 6.0164 6.0164 k = 0.4714 0.2722 0.4455 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6838 -5.6838 -5.4507 -5.4507 -4.6136 -4.6136 -3.5016 -3.5016 -2.6474 -2.6474 -1.9988 -1.9988 -1.9104 -1.9104 -1.7343 -1.7343 4.2077 4.2077 5.1245 5.1245 5.6458 5.6458 6.0097 6.0097 k = 0.4857 0.2804 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6758 -5.6758 -5.4353 -5.4353 -4.6355 -4.6355 -3.5125 -3.5125 -2.6487 -2.6487 -1.9991 -1.9991 -1.9109 -1.9109 -1.7349 -1.7349 4.2157 4.2157 5.1334 5.1334 5.6605 5.6605 6.0053 6.0053 k = 0.5000 0.2887 0.4455 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6732 -5.6732 -5.4299 -5.4299 -4.6430 -4.6430 -3.5162 -3.5162 -2.6491 -2.6491 -1.9992 -1.9992 -1.9111 -1.9111 -1.7351 -1.7351 4.2184 4.2184 5.1364 5.1364 5.6654 5.6654 6.0037 6.0037 k = 0.5000 0.2887 0.4455 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6732 -5.6732 -5.4299 -5.4299 -4.6430 -4.6430 -3.5162 -3.5162 -2.6491 -2.6491 -1.9992 -1.9992 -1.9111 -1.9111 -1.7351 -1.7351 4.2184 4.2184 5.1364 5.1364 5.6654 5.6654 6.0037 6.0037 k = 0.4921 0.3024 0.4455 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6722 -5.6722 -5.4295 -5.4295 -4.6431 -4.6431 -3.5154 -3.5154 -2.6537 -2.6537 -2.0337 -2.0337 -1.8784 -1.8784 -1.7316 -1.7316 4.2221 4.2221 5.1323 5.1323 5.6704 5.6704 6.0055 6.0055 k = 0.4841 0.3162 0.4455 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6692 -5.6692 -5.4283 -5.4283 -4.6433 -4.6433 -3.5132 -3.5132 -2.6669 -2.6669 -2.0937 -2.0937 -1.8236 -1.8236 -1.7212 -1.7212 4.2334 4.2334 5.1204 5.1204 5.6846 5.6846 6.0108 6.0108 k = 0.4762 0.3299 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6643 -5.6643 -5.4264 -5.4264 -4.6436 -4.6436 -3.5095 -3.5095 -2.6880 -2.6880 -2.1588 -2.1588 -1.7673 -1.7673 -1.7048 -1.7048 4.2521 4.2521 5.1024 5.1024 5.7066 5.7066 6.0192 6.0192 k = 0.4683 0.3437 0.4455 ( 7058 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6574 -5.6574 -5.4237 -5.4237 -4.6441 -4.6441 -3.5043 -3.5043 -2.7159 -2.7159 -2.2259 -2.2259 -1.7125 -1.7125 -1.6835 -1.6835 4.2782 4.2782 5.0804 5.0804 5.7342 5.7342 6.0301 6.0301 k = 0.4603 0.3574 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6486 -5.6486 -5.4203 -5.4203 -4.6449 -4.6449 -3.4976 -3.4976 -2.7492 -2.7492 -2.2941 -2.2941 -1.6609 -1.6609 -1.6574 -1.6574 4.3117 4.3117 5.0561 5.0561 5.7655 5.7655 6.0429 6.0429 k = 0.4524 0.3712 0.4455 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6380 -5.6380 -5.4163 -5.4163 -4.6461 -4.6461 -3.4894 -3.4894 -2.7864 -2.7864 -2.3627 -2.3627 -1.6308 -1.6308 -1.6101 -1.6101 4.3524 4.3524 5.0312 5.0312 5.7988 5.7988 6.0566 6.0566 k = 0.4444 0.3849 0.4455 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6255 -5.6255 -5.4118 -5.4118 -4.6479 -4.6479 -3.4798 -3.4798 -2.8264 -2.8264 -2.4314 -2.4314 -1.6014 -1.6014 -1.5637 -1.5637 4.4002 4.4002 5.0069 5.0069 5.8323 5.8323 6.0709 6.0709 k = 0.4365 0.3986 0.4455 ( 7054 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6113 -5.6113 -5.4068 -5.4068 -4.6504 -4.6504 -3.4688 -3.4688 -2.8680 -2.8680 -2.4997 -2.4997 -1.5713 -1.5713 -1.5206 -1.5206 4.4551 4.4551 4.9841 4.9841 5.8641 5.8641 6.0857 6.0857 k = 0.4286 0.4124 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5954 -5.5954 -5.4015 -5.4015 -4.6537 -4.6537 -3.4564 -3.4564 -2.9100 -2.9100 -2.5674 -2.5674 -1.5413 -1.5413 -1.4811 -1.4811 4.5168 4.5168 4.9634 4.9634 5.8915 5.8915 6.1021 6.1021 k = 0.4206 0.4261 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5779 -5.5779 -5.3959 -5.3959 -4.6580 -4.6580 -3.4425 -3.4425 -2.9516 -2.9516 -2.6341 -2.6341 -1.5119 -1.5119 -1.4454 -1.4454 4.5852 4.5852 4.9453 4.9453 5.9111 5.9111 6.1223 6.1223 k = 0.4127 0.4399 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5591 -5.5591 -5.3903 -5.3903 -4.6634 -4.6634 -3.4273 -3.4273 -2.9918 -2.9918 -2.6995 -2.6995 -1.4836 -1.4836 -1.4135 -1.4135 4.6601 4.6601 4.9301 4.9301 5.9200 5.9200 6.1488 6.1488 k = 0.4048 0.4536 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.5389 -5.5389 -5.3847 -5.3847 -4.6701 -4.6701 -3.4107 -3.4107 -3.0300 -3.0300 -2.7631 -2.7631 -1.4568 -1.4568 -1.3856 -1.3856 4.7412 4.7412 4.9179 4.9179 5.9170 5.9170 6.1825 6.1825 k = 0.3968 0.4674 0.4455 ( 7058 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5178 -5.5178 -5.3794 -5.3794 -4.6780 -4.6780 -3.3927 -3.3927 -3.0654 -3.0654 -2.8248 -2.8248 -1.4317 -1.4317 -1.3617 -1.3617 4.8282 4.8282 4.9088 4.9088 5.9034 5.9034 6.2227 6.2227 k = 0.3889 0.4811 0.4455 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4960 -5.4960 -5.3746 -5.3746 -4.6873 -4.6873 -3.3735 -3.3735 -3.0975 -3.0975 -2.8840 -2.8840 -1.4085 -1.4085 -1.3418 -1.3418 4.9021 4.9021 4.9213 4.9213 5.8811 5.8811 6.2676 6.2676 k = 0.3810 0.4949 0.4455 ( 7058 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4738 -5.4738 -5.3704 -5.3704 -4.6976 -4.6976 -3.3530 -3.3530 -3.1257 -3.1257 -2.9406 -2.9406 -1.3874 -1.3874 -1.3258 -1.3258 4.8988 4.8988 5.0191 5.0191 5.8526 5.8526 6.2581 6.2581 k = 0.3730 0.5086 0.4455 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4517 -5.4517 -5.3670 -5.3670 -4.7088 -4.7088 -3.3312 -3.3312 -3.1495 -3.1495 -2.9940 -2.9940 -1.3684 -1.3684 -1.3137 -1.3137 4.8976 4.8976 5.1220 5.1220 5.8196 5.8196 6.1805 6.1805 k = 0.3651 0.5224 0.4455 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.4304 -5.4304 -5.3648 -5.3648 -4.7202 -4.7202 -3.3083 -3.3083 -3.1687 -3.1687 -3.0440 -3.0440 -1.3517 -1.3517 -1.3054 -1.3054 4.8982 4.8982 5.2293 5.2293 5.7840 5.7840 6.0983 6.0983 k = 0.3571 0.5361 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.4107 -5.4107 -5.3640 -5.3640 -4.7312 -4.7312 -3.2842 -3.2842 -3.1831 -3.1831 -3.0903 -3.0903 -1.3372 -1.3372 -1.3007 -1.3007 4.9002 4.9002 5.3402 5.3402 5.7472 5.7472 6.0131 6.0131 k = 0.3492 0.5499 0.4455 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3936 -5.3936 -5.3647 -5.3647 -4.7407 -4.7407 -3.2590 -3.2590 -3.1926 -3.1926 -3.1324 -3.1324 -1.3250 -1.3250 -1.2995 -1.2995 4.9028 4.9028 5.4532 5.4532 5.7106 5.7106 5.9269 5.9269 k = 0.3413 0.5636 0.4455 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3802 -5.3802 -5.3672 -5.3672 -4.7474 -4.7474 -3.2331 -3.2331 -3.1970 -3.1970 -3.1698 -3.1698 -1.3150 -1.3150 -1.3017 -1.3017 4.9050 4.9050 5.5639 5.5639 5.6755 5.6755 5.8444 5.8444 k = 0.3333 0.5774 0.4455 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3720 -5.3720 -5.3715 -5.3715 -4.7499 -4.7499 -3.2120 -3.2120 -3.1973 -3.1973 -3.1959 -3.1959 -1.3081 -1.3081 -1.3061 -1.3061 4.9060 4.9060 5.6433 5.6433 5.6435 5.6435 5.7945 5.7945 k = 0.3333 0.5774 0.4455 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3720 -5.3720 -5.3715 -5.3715 -4.7499 -4.7499 -3.2120 -3.2120 -3.1973 -3.1973 -3.1959 -3.1959 -1.3081 -1.3081 -1.3061 -1.3061 4.9060 4.9060 5.6433 5.6433 5.6435 5.6435 5.7945 5.7945 k = 0.3252 0.5633 0.4455 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3786 -5.3786 -5.3694 -5.3694 -4.7468 -4.7468 -3.2339 -3.2339 -3.1912 -3.1912 -3.1745 -3.1745 -1.3156 -1.3156 -1.3011 -1.3011 4.9046 4.9046 5.6084 5.6084 5.6147 5.6147 5.8611 5.8611 k = 0.3171 0.5492 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3880 -5.3880 -5.3743 -5.3743 -4.7367 -4.7367 -3.2570 -3.2570 -3.1811 -3.1811 -3.1448 -3.1448 -1.3269 -1.3269 -1.2974 -1.2974 4.8996 4.8996 5.5234 5.5234 5.5916 5.5916 5.9784 5.9784 k = 0.3089 0.5351 0.4455 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.3999 -5.3999 -5.3868 -5.3868 -4.7192 -4.7192 -3.2750 -3.2750 -3.1664 -3.1664 -3.1139 -3.1139 -1.3408 -1.3408 -1.2956 -1.2956 4.8900 4.8900 5.4307 5.4307 5.5749 5.5749 6.1024 6.1024 k = 0.3008 0.5210 0.4455 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4144 -5.4144 -5.4065 -5.4065 -4.6941 -4.6941 -3.2875 -3.2875 -3.1474 -3.1474 -3.0819 -3.0819 -1.3570 -1.3570 -1.2958 -1.2958 4.8753 4.8753 5.3360 5.3360 5.5651 5.5651 6.2213 6.2213 k = 0.2927 0.5069 0.4455 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4328 -5.4328 -5.4315 -5.4315 -4.6620 -4.6620 -3.2944 -3.2944 -3.1245 -3.1245 -3.0492 -3.0492 -1.3754 -1.3754 -1.2978 -1.2978 4.8553 4.8553 5.2410 5.2410 5.5621 5.5621 6.2918 6.2918 k = 0.2846 0.4929 0.4455 ( 7046 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4645 -5.4645 -5.4511 -5.4511 -4.6235 -4.6235 -3.2958 -3.2958 -3.0980 -3.0980 -3.0156 -3.0156 -1.3956 -1.3956 -1.3015 -1.3015 4.8303 4.8303 5.1460 5.1460 5.5651 5.5651 6.2638 6.2638 k = 0.2764 0.4788 0.4455 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5006 -5.5006 -5.4732 -5.4732 -4.5795 -4.5795 -3.2918 -3.2918 -3.0681 -3.0681 -2.9813 -2.9813 -1.4174 -1.4174 -1.3068 -1.3068 4.8010 4.8010 5.0516 5.0516 5.5731 5.5731 6.2085 6.2085 k = 0.2683 0.4647 0.4455 ( 7050 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5402 -5.5402 -5.4976 -5.4976 -4.5306 -4.5306 -3.2826 -3.2826 -3.0352 -3.0352 -2.9464 -2.9464 -1.4406 -1.4406 -1.3136 -1.3136 4.7683 4.7683 4.9579 4.9579 5.5846 5.5846 6.1471 6.1471 k = 0.2602 0.4506 0.4455 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5823 -5.5823 -5.5240 -5.5240 -4.4776 -4.4776 -3.2684 -3.2684 -2.9995 -2.9995 -2.9109 -2.9109 -1.4649 -1.4649 -1.3218 -1.3218 4.7330 4.7330 4.8650 4.8650 5.5979 5.5979 6.0830 6.0830 k = 0.2520 0.4365 0.4455 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6263 -5.6263 -5.5522 -5.5522 -4.4210 -4.4210 -3.2494 -3.2494 -2.9614 -2.9614 -2.8750 -2.8750 -1.4902 -1.4902 -1.3312 -1.3312 4.6959 4.6959 4.7731 4.7731 5.6116 5.6116 6.0170 6.0170 k = 0.2439 0.4225 0.4455 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6716 -5.6716 -5.5820 -5.5820 -4.3612 -4.3612 -3.2261 -3.2261 -2.9209 -2.9209 -2.8386 -2.8386 -1.5161 -1.5161 -1.3418 -1.3418 4.6575 4.6575 4.6823 4.6823 5.6238 5.6238 5.9497 5.9497 k = 0.2358 0.4084 0.4455 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.7176 -5.7176 -5.6131 -5.6131 -4.2986 -4.2986 -3.1988 -3.1988 -2.8786 -2.8786 -2.8018 -2.8018 -1.5426 -1.5426 -1.3535 -1.3535 4.5920 4.5920 4.6193 4.6193 5.6328 5.6328 5.8813 5.8813 k = 0.2276 0.3943 0.4455 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.7640 -5.7640 -5.6452 -5.6452 -4.2334 -4.2334 -3.1677 -3.1677 -2.8345 -2.8345 -2.7647 -2.7647 -1.5693 -1.5693 -1.3661 -1.3661 4.5035 4.5035 4.5804 4.5804 5.6371 5.6371 5.8119 5.8119 k = 0.2195 0.3802 0.4455 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.8103 -5.8103 -5.6782 -5.6782 -4.1660 -4.1660 -3.1334 -3.1334 -2.7890 -2.7890 -2.7274 -2.7274 -1.5962 -1.5962 -1.3796 -1.3796 4.4161 4.4161 4.5420 4.5420 5.6350 5.6350 5.7416 5.7416 k = 0.2114 0.3661 0.4455 ( 7070 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8563 -5.8563 -5.7116 -5.7116 -4.0966 -4.0966 -3.0961 -3.0961 -2.7422 -2.7422 -2.6899 -2.6899 -1.6229 -1.6229 -1.3939 -1.3939 4.3299 4.3299 4.5043 4.5043 5.6248 5.6248 5.6704 5.6704 k = 0.2033 0.3520 0.4455 ( 7062 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9018 -5.9018 -5.7453 -5.7453 -4.0254 -4.0254 -3.0563 -3.0563 -2.6945 -2.6945 -2.6522 -2.6522 -1.6495 -1.6495 -1.4089 -1.4089 4.2451 4.2451 4.4674 4.4674 5.5982 5.5982 5.6050 5.6050 k = 0.1951 0.3380 0.4455 ( 7052 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9465 -5.9465 -5.7791 -5.7791 -3.9526 -3.9526 -3.0144 -3.0144 -2.6460 -2.6460 -2.6145 -2.6145 -1.6756 -1.6756 -1.4246 -1.4246 4.1616 4.1616 4.4316 4.4316 5.5251 5.5251 5.5740 5.5740 k = 0.1870 0.3239 0.4455 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9902 -5.9902 -5.8128 -5.8128 -3.8783 -3.8783 -2.9709 -2.9709 -2.5971 -2.5971 -2.5766 -2.5766 -1.7011 -1.7011 -1.4408 -1.4408 4.0796 4.0796 4.3970 4.3970 5.4508 5.4508 5.5305 5.5305 k = 0.1789 0.3098 0.4455 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0329 -6.0329 -5.8460 -5.8460 -3.8028 -3.8028 -2.9263 -2.9263 -2.5479 -2.5479 -2.5387 -2.5387 -1.7259 -1.7259 -1.4576 -1.4576 3.9991 3.9991 4.3638 4.3638 5.3755 5.3755 5.4739 5.4739 k = 0.1707 0.2957 0.4455 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.0743 -6.0743 -5.8788 -5.8788 -3.7262 -3.7262 -2.8809 -2.8809 -2.5011 -2.5011 -2.4984 -2.4984 -1.7499 -1.7499 -1.4748 -1.4748 3.9203 3.9203 4.3319 4.3319 5.2990 5.2990 5.4049 5.4049 k = 0.1626 0.2816 0.4455 ( 7076 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1143 -6.1143 -5.9109 -5.9109 -3.6488 -3.6488 -2.8353 -2.8353 -2.4628 -2.4628 -2.4497 -2.4497 -1.7728 -1.7728 -1.4925 -1.4925 3.8432 3.8432 4.3015 4.3015 5.2212 5.2212 5.3250 5.3250 k = 0.1545 0.2676 0.4455 ( 7084 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.1529 -6.1529 -5.9421 -5.9421 -3.5706 -3.5706 -2.7900 -2.7900 -2.4246 -2.4246 -2.4013 -2.4013 -1.7946 -1.7946 -1.5107 -1.5107 3.7679 3.7679 4.2725 4.2725 5.1424 5.1424 5.2367 5.2367 k = 0.1463 0.2535 0.4455 ( 7096 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -6.1899 -6.1899 -5.9724 -5.9724 -3.4920 -3.4920 -2.7456 -2.7456 -2.3862 -2.3862 -2.3538 -2.3538 -1.8150 -1.8150 -1.5292 -1.5292 3.6947 3.6947 4.2451 4.2451 5.0627 5.0627 5.1426 5.1426 k = 0.1382 0.2394 0.4455 ( 7094 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -6.2253 -6.2253 -6.0016 -6.0016 -3.4131 -3.4131 -2.7026 -2.7026 -2.3476 -2.3476 -2.3072 -2.3072 -1.8341 -1.8341 -1.5482 -1.5482 3.6237 3.6237 4.2192 4.2192 4.9822 4.9822 5.0448 5.0448 k = 0.1301 0.2253 0.4455 ( 7090 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2589 -6.2589 -6.0296 -6.0296 -3.3341 -3.3341 -2.6615 -2.6615 -2.3087 -2.3087 -2.2620 -2.2620 -1.8516 -1.8516 -1.5677 -1.5677 3.5550 3.5550 4.1947 4.1947 4.9015 4.9015 4.9455 4.9455 k = 0.1220 0.2112 0.4455 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.2908 -6.2908 -6.0562 -6.0562 -3.2553 -3.2553 -2.6229 -2.6229 -2.2696 -2.2696 -2.2183 -2.2183 -1.8675 -1.8675 -1.5876 -1.5876 3.4890 3.4890 4.1717 4.1717 4.8209 4.8209 4.8462 4.8462 k = 0.1138 0.1971 0.4455 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3209 -6.3209 -6.0816 -6.0816 -3.1769 -3.1769 -2.5871 -2.5871 -2.2303 -2.2303 -2.1765 -2.1765 -1.8817 -1.8817 -1.6080 -1.6080 3.4259 3.4259 4.1501 4.1501 4.7404 4.7404 4.7487 4.7487 k = 0.1057 0.1831 0.4455 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3490 -6.3490 -6.1054 -6.1054 -3.0993 -3.0993 -2.5546 -2.5546 -2.1910 -2.1910 -2.1368 -2.1368 -1.8940 -1.8940 -1.6290 -1.6290 3.3658 3.3658 4.1298 4.1298 4.6517 4.6517 4.6634 4.6634 k = 0.0976 0.1690 0.4455 ( 7078 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3753 -6.3753 -6.1278 -6.1278 -3.0226 -3.0226 -2.5254 -2.5254 -2.1520 -2.1520 -2.0993 -2.0993 -1.9046 -1.9046 -1.6506 -1.6506 3.3090 3.3090 4.1107 4.1107 4.5602 4.5602 4.5866 4.5866 k = 0.0894 0.1549 0.4455 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.3995 -6.3995 -6.1485 -6.1485 -2.9473 -2.9473 -2.4997 -2.4997 -2.1137 -2.1137 -2.0644 -2.0644 -1.9132 -1.9132 -1.6728 -1.6728 3.2559 3.2559 4.0925 4.0925 4.4731 4.4731 4.5128 4.5128 k = 0.0813 0.1408 0.4455 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4218 -6.4218 -6.1676 -6.1676 -2.8737 -2.8737 -2.4774 -2.4774 -2.0766 -2.0766 -2.0323 -2.0323 -1.9200 -1.9200 -1.6956 -1.6956 3.2066 3.2066 4.0750 4.0750 4.3916 4.3916 4.4423 4.4423 k = 0.0732 0.1267 0.4455 ( 7056 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4420 -6.4420 -6.1851 -6.1851 -2.8023 -2.8023 -2.4585 -2.4585 -2.0413 -2.0413 -2.0031 -2.0031 -1.9249 -1.9249 -1.7191 -1.7191 3.1613 3.1613 4.0578 4.0578 4.3171 4.3171 4.3760 4.3760 k = 0.0650 0.1127 0.4455 ( 7056 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4602 -6.4602 -6.2008 -6.2008 -2.7335 -2.7335 -2.4426 -2.4426 -2.0087 -2.0087 -1.9770 -1.9770 -1.9276 -1.9276 -1.7431 -1.7431 3.1204 3.1204 4.0402 4.0402 4.2507 4.2507 4.3145 4.3145 k = 0.0569 0.0986 0.4455 ( 7048 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4763 -6.4763 -6.2147 -6.2147 -2.6680 -2.6680 -2.4296 -2.4296 -1.9803 -1.9803 -1.9544 -1.9544 -1.9273 -1.9273 -1.7674 -1.7674 3.0840 3.0840 4.0212 4.0212 4.1941 4.1941 4.2584 4.2584 k = 0.0488 0.0845 0.4455 ( 7040 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.4903 -6.4903 -6.2268 -6.2268 -2.6064 -2.6064 -2.4190 -2.4190 -1.9597 -1.9597 -1.9356 -1.9356 -1.9211 -1.9211 -1.7914 -1.7914 3.0521 3.0521 3.9998 3.9998 4.1488 4.1488 4.2083 4.2083 k = 0.0407 0.0704 0.4455 ( 7036 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5021 -6.5021 -6.2371 -6.2371 -2.5497 -2.5497 -2.4107 -2.4107 -1.9499 -1.9499 -1.9210 -1.9210 -1.9069 -1.9069 -1.8141 -1.8141 3.0251 3.0251 3.9760 3.9760 4.1152 4.1152 4.1649 4.1649 k = 0.0325 0.0563 0.4455 ( 7024 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -6.5118 -6.5118 -6.2456 -6.2456 -2.4991 -2.4991 -2.4044 -2.4044 -1.9464 -1.9464 -1.9114 -1.9114 -1.8900 -1.8900 -1.8336 -1.8336 3.0028 3.0028 3.9514 3.9514 4.0921 4.0921 4.1287 4.1287 k = 0.0244 0.0422 0.4455 ( 7014 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5194 -6.5194 -6.2522 -6.2522 -2.4563 -2.4563 -2.3996 -2.3996 -1.9449 -1.9449 -1.9089 -1.9089 -1.8752 -1.8752 -1.8469 -1.8469 2.9855 2.9855 3.9291 3.9291 4.0767 4.0767 4.1003 4.1003 k = 0.0163 0.0282 0.4455 ( 6994 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5248 -6.5248 -6.2569 -6.2569 -2.4233 -2.4233 -2.3962 -2.3962 -1.9441 -1.9441 -1.9132 -1.9132 -1.8642 -1.8642 -1.8524 -1.8524 2.9731 2.9731 3.9115 3.9115 4.0665 4.0665 4.0803 4.0803 k = 0.0081 0.0141 0.4455 ( 6986 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5281 -6.5281 -6.2598 -6.2598 -2.4031 -2.4031 -2.3933 -2.3933 -1.9437 -1.9437 -1.9193 -1.9193 -1.8583 -1.8583 -1.8525 -1.8525 2.9657 2.9657 3.9004 3.9004 4.0597 4.0597 4.0695 4.0695 k = 0.0000 0.0000 0.4455 ( 6986 PWs) bands (ev): -74.4649 -74.4649 -41.4095 -41.4095 -41.1221 -41.1221 -41.1218 -41.1218 -6.5292 -6.5292 -6.2607 -6.2607 -2.3979 -2.3979 -2.3906 -2.3906 -1.9435 -1.9435 -1.9219 -1.9219 -1.8569 -1.8569 -1.8516 -1.8516 2.9632 2.9632 3.8966 3.8966 4.0569 4.0569 4.0664 4.0664 k = 0.5000 0.2887 0.4455 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6732 -5.6732 -5.4299 -5.4299 -4.6430 -4.6430 -3.5162 -3.5162 -2.6491 -2.6491 -1.9992 -1.9992 -1.9111 -1.9111 -1.7351 -1.7351 4.2184 4.2184 5.1364 5.1364 5.6654 5.6654 6.0037 6.0037 k = 0.5000 0.2887 0.4290 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.6742 -5.6742 -5.4316 -5.4316 -4.6402 -4.6402 -3.5142 -3.5142 -2.6501 -2.6501 -2.0019 -2.0019 -1.9098 -1.9098 -1.7335 -1.7335 4.2164 4.2164 5.1352 5.1352 5.6643 5.6643 5.9856 5.9856 k = 0.5000 0.2887 0.4125 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6772 -5.6772 -5.4364 -5.4364 -4.6319 -4.6319 -3.5081 -3.5081 -2.6530 -2.6530 -2.0096 -2.0096 -1.9060 -1.9060 -1.7291 -1.7291 4.2105 4.2105 5.1316 5.1316 5.6608 5.6608 5.9341 5.9341 k = 0.5000 0.2887 0.3960 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6821 -5.6821 -5.4442 -5.4442 -4.6184 -4.6184 -3.4982 -3.4982 -2.6577 -2.6577 -2.0216 -2.0216 -1.8998 -1.8998 -1.7225 -1.7225 4.2010 4.2010 5.1256 5.1256 5.6536 5.6536 5.8572 5.8572 k = 0.5000 0.2887 0.3795 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6888 -5.6888 -5.4546 -5.4546 -4.6000 -4.6000 -3.4844 -3.4844 -2.6640 -2.6640 -2.0372 -2.0372 -1.8914 -1.8914 -1.7146 -1.7146 4.1884 4.1884 5.1175 5.1175 5.6401 5.6401 5.7653 5.7653 k = 0.5000 0.2887 0.3630 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.6972 -5.6972 -5.4671 -5.4671 -4.5774 -4.5774 -3.4670 -3.4670 -2.6719 -2.6719 -2.0553 -2.0553 -1.8810 -1.8810 -1.7062 -1.7062 4.1732 4.1732 5.1073 5.1073 5.6073 5.6073 5.6776 5.6776 k = 0.5000 0.2887 0.3465 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7071 -5.7071 -5.4813 -5.4813 -4.5511 -4.5511 -3.4463 -3.4463 -2.6810 -2.6810 -2.0752 -2.0752 -1.8687 -1.8687 -1.6982 -1.6982 4.1561 4.1561 5.0952 5.0952 5.5235 5.5235 5.6299 5.6299 k = 0.5000 0.2887 0.3300 ( 7072 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7184 -5.7184 -5.4967 -5.4967 -4.5216 -4.5216 -3.4224 -3.4224 -2.6911 -2.6911 -2.0963 -2.0963 -1.8550 -1.8550 -1.6912 -1.6912 4.1378 4.1378 5.0816 5.0816 5.4157 5.4157 5.5976 5.5976 k = 0.5000 0.2887 0.3135 ( 7066 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7308 -5.7308 -5.5130 -5.5130 -4.4896 -4.4896 -3.3957 -3.3957 -2.7021 -2.7021 -2.1180 -2.1180 -1.8400 -1.8400 -1.6857 -1.6857 4.1191 4.1191 5.0666 5.0666 5.3045 5.3045 5.5621 5.5621 k = 0.5000 0.2887 0.2970 ( 7064 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7441 -5.7441 -5.5296 -5.5296 -4.4555 -4.4555 -3.3665 -3.3665 -2.7136 -2.7136 -2.1398 -2.1398 -1.8240 -1.8240 -1.6822 -1.6822 4.1006 4.1006 5.0506 5.0506 5.1941 5.1941 5.5206 5.5206 k = 0.5000 0.2887 0.2805 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7580 -5.7580 -5.5464 -5.5464 -4.4199 -4.4199 -3.3353 -3.3353 -2.7255 -2.7255 -2.1612 -2.1612 -1.8073 -1.8073 -1.6809 -1.6809 4.0832 4.0832 5.0337 5.0337 5.0862 5.0862 5.4730 5.4730 k = 0.5000 0.2887 0.2640 ( 7060 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7724 -5.7724 -5.5631 -5.5631 -4.3831 -4.3831 -3.3025 -3.3025 -2.7376 -2.7376 -2.1817 -2.1817 -1.7902 -1.7902 -1.6822 -1.6822 4.0673 4.0673 4.9817 4.9817 5.0163 5.0163 5.4197 5.4197 k = 0.5000 0.2887 0.2475 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.7869 -5.7869 -5.5795 -5.5795 -4.3456 -4.3456 -3.2685 -3.2685 -2.7498 -2.7498 -2.2010 -2.2010 -1.7730 -1.7730 -1.6863 -1.6863 4.0536 4.0536 4.8815 4.8815 4.9985 4.9985 5.3617 5.3617 k = 0.5000 0.2887 0.2310 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8015 -5.8015 -5.5954 -5.5954 -4.3079 -4.3079 -3.2339 -3.2339 -2.7617 -2.7617 -2.2186 -2.2186 -1.7557 -1.7557 -1.6933 -1.6933 4.0425 4.0425 4.7861 4.7861 4.9807 4.9807 5.2997 5.2997 k = 0.5000 0.2887 0.2145 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.8158 -5.8158 -5.6107 -5.6107 -4.2703 -4.2703 -3.1993 -3.1993 -2.7734 -2.7734 -2.2340 -2.2340 -1.7388 -1.7388 -1.7033 -1.7033 4.0345 4.0345 4.6961 4.6961 4.9630 4.9630 5.2346 5.2346 k = 0.5000 0.2887 0.1980 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8298 -5.8298 -5.6252 -5.6252 -4.2332 -4.2332 -3.1652 -3.1652 -2.7846 -2.7846 -2.2466 -2.2466 -1.7232 -1.7232 -1.7154 -1.7154 4.0298 4.0298 4.6119 4.6119 4.9458 4.9458 5.1673 5.1673 k = 0.5000 0.2887 0.1815 ( 7090 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8432 -5.8432 -5.6389 -5.6389 -4.1970 -4.1970 -3.1324 -3.1324 -2.7953 -2.7953 -2.2560 -2.2560 -1.7333 -1.7333 -1.7057 -1.7057 4.0285 4.0285 4.5340 4.5340 4.9292 4.9292 5.0984 5.0984 k = 0.5000 0.2887 0.1650 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8558 -5.8558 -5.6517 -5.6517 -4.1621 -4.1621 -3.1014 -3.1014 -2.8054 -2.8054 -2.2615 -2.2615 -1.7525 -1.7525 -1.6907 -1.6907 4.0306 4.0306 4.4631 4.4631 4.9134 4.9134 5.0287 5.0287 k = 0.5000 0.2887 0.1485 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8676 -5.8676 -5.6634 -5.6634 -4.1288 -4.1288 -3.0730 -3.0730 -2.8147 -2.8147 -2.2627 -2.2627 -1.7748 -1.7748 -1.6766 -1.6766 4.0359 4.0359 4.3998 4.3998 4.8986 4.8986 4.9587 4.9587 k = 0.5000 0.2887 0.1320 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8785 -5.8785 -5.6741 -5.6741 -4.0976 -4.0976 -3.0476 -3.0476 -2.8232 -2.8232 -2.2591 -2.2591 -1.8000 -1.8000 -1.6635 -1.6635 4.0434 4.0434 4.3453 4.3453 4.8847 4.8847 4.8892 4.8892 k = 0.5000 0.2887 0.1155 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8883 -5.8883 -5.6836 -5.6836 -4.0688 -4.0688 -3.0257 -3.0257 -2.8309 -2.8309 -2.2504 -2.2504 -1.8278 -1.8278 -1.6516 -1.6516 4.0517 4.0517 4.3014 4.3014 4.8200 4.8200 4.8726 4.8726 k = 0.5000 0.2887 0.0990 ( 7088 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.8970 -5.8970 -5.6920 -5.6920 -4.0428 -4.0428 -3.0074 -3.0074 -2.8376 -2.8376 -2.2366 -2.2366 -1.8580 -1.8580 -1.6411 -1.6411 4.0581 4.0581 4.2708 4.2708 4.7523 4.7523 4.8615 4.8615 k = 0.5000 0.2887 0.0825 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.9044 -5.9044 -5.6991 -5.6991 -4.0200 -4.0200 -2.9927 -2.9927 -2.8434 -2.8434 -2.2178 -2.2178 -1.8903 -1.8903 -1.6321 -1.6321 4.0596 4.0596 4.2567 4.2567 4.6864 4.6864 4.8520 4.8520 k = 0.5000 0.2887 0.0660 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9106 -5.9106 -5.7050 -5.7050 -4.0008 -4.0008 -2.9815 -2.9815 -2.8482 -2.8482 -2.1945 -2.1945 -1.9243 -1.9243 -1.6245 -1.6245 4.0548 4.0548 4.2603 4.2603 4.6228 4.6228 4.8442 4.8442 k = 0.5000 0.2887 0.0495 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.9154 -5.9154 -5.7096 -5.7096 -3.9854 -3.9854 -2.9733 -2.9733 -2.8519 -2.8519 -2.1671 -2.1671 -1.9595 -1.9595 -1.6186 -1.6186 4.0461 4.0461 4.2790 4.2790 4.5620 4.5620 4.8379 4.8379 k = 0.5000 0.2887 0.0330 ( 7082 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9189 -5.9189 -5.7129 -5.7129 -3.9742 -3.9742 -2.9679 -2.9679 -2.8546 -2.8546 -2.1365 -2.1365 -1.9956 -1.9956 -1.6143 -1.6143 4.0372 4.0372 4.3087 4.3087 4.5047 4.5047 4.8335 4.8335 k = 0.5000 0.2887 0.0165 ( 7076 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9210 -5.9210 -5.7149 -5.7149 -3.9674 -3.9674 -2.9648 -2.9648 -2.8563 -2.8563 -2.1035 -2.1035 -2.0317 -2.0317 -1.6117 -1.6117 4.0310 4.0310 4.3448 4.3448 4.4530 4.4530 4.8308 4.8308 k = 0.5000 0.2887-0.0000 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.9217 -5.9217 -5.7156 -5.7156 -3.9652 -3.9652 -2.9638 -2.9638 -2.8568 -2.8568 -2.0736 -2.0736 -2.0626 -2.0626 -1.6109 -1.6109 4.0287 4.0287 4.3711 4.3711 4.4216 4.4216 4.8299 4.8299 k = 0.3333 0.5774-0.0000 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5442 -5.5442 -5.5437 -5.5437 -4.9588 -4.9588 -2.7629 -2.7629 -2.3456 -2.3456 -2.3421 -2.3421 -1.9188 -1.9188 -1.9184 -1.9184 3.4509 3.4509 4.5956 4.5956 4.5959 4.5959 6.2236 6.2236 k = 0.3333 0.5774 0.0165 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.5437 -5.5437 -5.5432 -5.5432 -4.9583 -4.9583 -2.7644 -2.7644 -2.3523 -2.3523 -2.3489 -2.3489 -1.9127 -1.9127 -1.9124 -1.9124 3.4543 3.4543 4.5989 4.5989 4.5991 4.5991 6.2252 6.2252 k = 0.3333 0.5774 0.0330 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5422 -5.5422 -5.5417 -5.5417 -4.9565 -4.9565 -2.7688 -2.7688 -2.3714 -2.3714 -2.3682 -2.3682 -1.8957 -1.8957 -1.8956 -1.8956 3.4642 3.4642 4.6085 4.6085 4.6087 4.6087 6.2303 6.2303 k = 0.3333 0.5774 0.0495 ( 7095 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.5396 -5.5396 -5.5392 -5.5392 -4.9536 -4.9536 -2.7761 -2.7761 -2.4002 -2.4002 -2.3972 -2.3972 -1.8704 -1.8704 -1.8703 -1.8703 3.4807 3.4807 4.6246 4.6246 4.6248 4.6248 6.2386 6.2386 k = 0.3333 0.5774 0.0660 ( 7095 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.5362 -5.5362 -5.5357 -5.5357 -4.9495 -4.9495 -2.7861 -2.7861 -2.4362 -2.4362 -2.4334 -2.4334 -1.8396 -1.8396 -1.8393 -1.8393 3.5036 3.5036 4.6470 4.6470 4.6472 4.6472 6.2503 6.2503 k = 0.3333 0.5774 0.0825 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5317 -5.5317 -5.5313 -5.5313 -4.9443 -4.9443 -2.7988 -2.7988 -2.4768 -2.4768 -2.4743 -2.4743 -1.8054 -1.8054 -1.8049 -1.8049 3.5328 3.5328 4.6755 4.6755 4.6758 4.6758 6.2652 6.2652 k = 0.3333 0.5774 0.0990 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.5264 -5.5264 -5.5259 -5.5259 -4.9381 -4.9381 -2.8140 -2.8140 -2.5207 -2.5207 -2.5183 -2.5183 -1.7693 -1.7693 -1.7687 -1.7687 3.5681 3.5681 4.7102 4.7102 4.7105 4.7105 6.2832 6.2832 k = 0.3333 0.5774 0.1155 ( 7092 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.5202 -5.5202 -5.5197 -5.5197 -4.9309 -4.9309 -2.8314 -2.8314 -2.5665 -2.5665 -2.5642 -2.5642 -1.7325 -1.7325 -1.7317 -1.7317 3.6092 3.6092 4.7508 4.7508 4.7511 4.7511 6.3042 6.3042 k = 0.3333 0.5774 0.1320 ( 7104 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1220 -41.1220 -5.5132 -5.5132 -5.5127 -5.5127 -4.9227 -4.9227 -2.8509 -2.8509 -2.6133 -2.6133 -2.6112 -2.6112 -1.6957 -1.6957 -1.6948 -1.6948 3.6560 3.6560 4.7970 4.7970 4.7973 4.7973 6.3281 6.3281 k = 0.3333 0.5774 0.1485 ( 7089 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.5055 -5.5055 -5.5050 -5.5050 -4.9136 -4.9136 -2.8722 -2.8722 -2.6607 -2.6607 -2.6586 -2.6586 -1.6595 -1.6595 -1.6584 -1.6584 3.7081 3.7081 4.8487 4.8487 4.8490 4.8490 6.3543 6.3543 k = 0.3333 0.5774 0.1650 ( 7083 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4971 -5.4971 -5.4967 -5.4967 -4.9037 -4.9037 -2.8950 -2.8950 -2.7079 -2.7079 -2.7060 -2.7060 -1.6242 -1.6242 -1.6230 -1.6230 3.7651 3.7651 4.9054 4.9054 4.9057 4.9057 6.3821 6.3823 k = 0.3333 0.5774 0.1815 ( 7083 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.4882 -5.4882 -5.4878 -5.4878 -4.8931 -4.8931 -2.9190 -2.9190 -2.7547 -2.7547 -2.7529 -2.7529 -1.5901 -1.5901 -1.5888 -1.5888 3.8268 3.8268 4.9667 4.9667 4.9671 4.9671 6.3372 6.3376 k = 0.3333 0.5774 0.1980 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4789 -5.4789 -5.4784 -5.4784 -4.8820 -4.8820 -2.9440 -2.9440 -2.8006 -2.8006 -2.7988 -2.7988 -1.5575 -1.5575 -1.5561 -1.5561 3.8928 3.8928 5.0322 5.0322 5.0325 5.0325 6.2960 6.2961 k = 0.3333 0.5774 0.2145 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4692 -5.4692 -5.4687 -5.4687 -4.8703 -4.8703 -2.9696 -2.9696 -2.8453 -2.8453 -2.8436 -2.8436 -1.5265 -1.5265 -1.5251 -1.5251 3.9627 3.9627 5.1010 5.1010 5.1014 5.1014 6.2592 6.2593 k = 0.3333 0.5774 0.2310 ( 7059 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4592 -5.4592 -5.4587 -5.4587 -4.8584 -4.8584 -2.9955 -2.9955 -2.8885 -2.8885 -2.8868 -2.8868 -1.4973 -1.4973 -1.4958 -1.4958 4.0360 4.0360 5.1722 5.1722 5.1726 5.1726 6.2276 6.2277 k = 0.3333 0.5774 0.2475 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4492 -5.4492 -5.4487 -5.4487 -4.8462 -4.8462 -3.0213 -3.0213 -2.9298 -2.9298 -2.9282 -2.9282 -1.4700 -1.4700 -1.4684 -1.4684 4.1122 4.1122 5.2446 5.2446 5.2450 5.2450 6.2023 6.2024 k = 0.3333 0.5774 0.2640 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4392 -5.4392 -5.4387 -5.4387 -4.8341 -4.8341 -3.0468 -3.0468 -2.9691 -2.9691 -2.9675 -2.9675 -1.4446 -1.4446 -1.4429 -1.4429 4.1910 4.1910 5.3165 5.3165 5.3170 5.3170 6.1848 6.1848 k = 0.3333 0.5774 0.2805 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4294 -5.4294 -5.4289 -5.4289 -4.8220 -4.8220 -3.0716 -3.0716 -3.0060 -3.0060 -3.0045 -3.0045 -1.4212 -1.4212 -1.4195 -1.4195 4.2716 4.2716 5.3859 5.3859 5.3863 5.3863 6.1769 6.1770 k = 0.3333 0.5774 0.2970 ( 7086 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1222 -41.1222 -41.1219 -41.1219 -5.4199 -5.4199 -5.4194 -5.4194 -4.8103 -4.8103 -3.0953 -3.0953 -3.0404 -3.0404 -3.0388 -3.0388 -1.4000 -1.4000 -1.3982 -1.3982 4.3536 4.3536 5.4499 5.4499 5.4503 5.4503 6.1808 6.1809 k = 0.3333 0.5774 0.3135 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4109 -5.4109 -5.4104 -5.4104 -4.7991 -4.7991 -3.1176 -3.1176 -3.0718 -3.0718 -3.0703 -3.0703 -1.3808 -1.3808 -1.3790 -1.3790 4.4360 4.4360 5.5058 5.5058 5.5062 5.5062 6.1989 6.1991 k = 0.3333 0.5774 0.3300 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.4025 -5.4025 -5.4020 -5.4020 -4.7887 -4.7887 -3.1382 -3.1382 -3.1002 -3.1002 -3.0988 -3.0988 -1.3639 -1.3639 -1.3620 -1.3620 4.5180 4.5180 5.5513 5.5513 5.5516 5.5516 6.1813 6.1813 k = 0.3333 0.5774 0.3465 ( 7065 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.3949 -5.3949 -5.3944 -5.3944 -4.7791 -4.7791 -3.1567 -3.1567 -3.1253 -3.1253 -3.1239 -3.1239 -1.3491 -1.3491 -1.3473 -1.3473 4.5984 4.5984 5.5856 5.5856 5.5858 5.5858 6.1025 6.1025 k = 0.3333 0.5774 0.3630 ( 7077 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3882 -5.3882 -5.3877 -5.3877 -4.7706 -4.7706 -3.1730 -3.1730 -3.1469 -3.1469 -3.1455 -3.1455 -1.3366 -1.3366 -1.3347 -1.3347 4.6755 4.6755 5.6094 5.6094 5.6097 5.6097 6.0258 6.0258 k = 0.3333 0.5774 0.3795 ( 7074 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3825 -5.3825 -5.3820 -5.3820 -4.7634 -4.7634 -3.1867 -3.1867 -3.1648 -3.1648 -3.1634 -3.1634 -1.3264 -1.3264 -1.3244 -1.3244 4.7472 4.7472 5.6249 5.6249 5.6251 5.6251 5.9540 5.9540 k = 0.3333 0.5774 0.3960 ( 7071 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.3780 -5.3780 -5.3775 -5.3775 -4.7576 -4.7576 -3.1977 -3.1977 -3.1789 -3.1789 -3.1775 -3.1775 -1.3184 -1.3184 -1.3164 -1.3164 4.8104 4.8104 5.6344 5.6344 5.6346 5.6346 5.8906 5.8906 k = 0.3333 0.5774 0.4125 ( 7059 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1219 -41.1219 -5.3747 -5.3747 -5.3742 -5.3742 -4.7533 -4.7533 -3.2056 -3.2056 -3.1891 -3.1891 -3.1877 -3.1877 -1.3126 -1.3126 -1.3107 -1.3107 4.8610 4.8610 5.6398 5.6398 5.6400 5.6400 5.8397 5.8397 k = 0.3333 0.5774 0.4290 ( 7068 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3727 -5.3727 -5.3721 -5.3721 -4.7508 -4.7508 -3.2104 -3.2104 -3.1952 -3.1952 -3.1939 -3.1939 -1.3092 -1.3092 -1.3072 -1.3072 4.8943 4.8943 5.6425 5.6425 5.6427 5.6427 5.8062 5.8062 k = 0.3333 0.5774 0.4455 ( 7080 PWs) bands (ev): -74.4649 -74.4649 -41.4096 -41.4096 -41.1221 -41.1221 -41.1220 -41.1220 -5.3720 -5.3720 -5.3715 -5.3715 -4.7499 -4.7499 -3.2120 -3.2120 -3.1973 -3.1973 -3.1959 -3.1959 -1.3081 -1.3081 -1.3061 -1.3061 4.9060 4.9060 5.6433 5.6433 5.6435 5.6435 5.7945 5.7945 Writing output data file MgxAlH4x2.save init_run : 0.32s CPU 0.42s WALL ( 1 calls) electrons : 93.38s CPU 94.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.38s CPU 94.71s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 284 calls) cegterg : 83.93s CPU 84.82s WALL ( 340 calls) Called by sum_band: Called by *egterg: h_psi : 58.11s CPU 58.93s WALL ( 5640 calls) s_psi : 1.99s CPU 1.93s WALL ( 5640 calls) g_psi : 0.23s CPU 0.20s WALL ( 5016 calls) cdiaghg : 21.08s CPU 21.27s WALL ( 5300 calls) cegterg:over : 3.18s CPU 3.22s WALL ( 5016 calls) cegterg:upda : 3.66s CPU 3.66s WALL ( 5016 calls) cegterg:last : 1.82s CPU 1.86s WALL ( 988 calls) cdiaghg:chol : 1.30s CPU 1.27s WALL ( 5300 calls) cdiaghg:inve : 0.67s CPU 0.60s WALL ( 5300 calls) cdiaghg:para : 1.07s CPU 1.21s WALL ( 10600 calls) Called by h_psi: h_psi:vloc : 52.90s CPU 53.71s WALL ( 5640 calls) h_psi:vnl : 5.04s CPU 5.05s WALL ( 5640 calls) add_vuspsi : 2.41s CPU 2.42s WALL ( 5640 calls) General routines calbec : 2.62s CPU 2.62s WALL ( 5640 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.37s CPU 50.26s WALL ( 402364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 568 calls) Parallel routines fft_scatter : 14.50s CPU 14.93s WALL ( 402387 calls) PWSCF : 1m45.68s CPU 1m55.08s WALL This run was terminated on: 18:29:18 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=