Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22: 7 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: ./MgxBeNx2.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Be.rel-pbe-s-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 52 19 5 3126 697 110 Max 53 20 7 3133 723 120 Sum 1891 685 211 112609 25483 4141 bravais-lattice index = 14 lattice parameter (alat) = 5.5847 a.u. unit-cell volume = 259.7033 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.584707 celldm(2)= 1.000000 celldm(3)= 1.721653 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 1.721653 ) 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 0.580837 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Be 4.00 9.01220 Be( 1.00) N 5.00 14.00670 N( 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= 440 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 2) = ( 0.0080645 0.0046561 -0.0000000), wk = 0.0022727 k( 3) = ( 0.0161290 0.0093121 -0.0000000), wk = 0.0022727 k( 4) = ( 0.0241936 0.0139682 -0.0000000), wk = 0.0022727 k( 5) = ( 0.0322581 0.0186242 -0.0000000), wk = 0.0022727 k( 6) = ( 0.0403226 0.0232803 -0.0000000), wk = 0.0022727 k( 7) = ( 0.0483871 0.0279363 -0.0000000), wk = 0.0022727 k( 8) = ( 0.0564516 0.0325924 -0.0000000), wk = 0.0022727 k( 9) = ( 0.0645161 0.0372484 -0.0000000), wk = 0.0022727 k( 10) = ( 0.0725806 0.0419045 -0.0000000), wk = 0.0022727 k( 11) = ( 0.0806452 0.0465605 -0.0000000), wk = 0.0022727 k( 12) = ( 0.0887097 0.0512166 -0.0000000), wk = 0.0022727 k( 13) = ( 0.0967742 0.0558726 -0.0000000), wk = 0.0022727 k( 14) = ( 0.1048387 0.0605287 -0.0000000), wk = 0.0022727 k( 15) = ( 0.1129032 0.0651847 -0.0000000), wk = 0.0022727 k( 16) = ( 0.1209677 0.0698408 -0.0000000), wk = 0.0022727 k( 17) = ( 0.1290323 0.0744968 -0.0000000), wk = 0.0022727 k( 18) = ( 0.1370968 0.0791529 -0.0000000), wk = 0.0022727 k( 19) = ( 0.1451613 0.0838089 -0.0000000), wk = 0.0022727 k( 20) = ( 0.1532258 0.0884650 -0.0000000), wk = 0.0022727 k( 21) = ( 0.1612903 0.0931210 -0.0000000), wk = 0.0022727 k( 22) = ( 0.1693548 0.0977771 -0.0000000), wk = 0.0022727 k( 23) = ( 0.1774194 0.1024331 -0.0000000), wk = 0.0022727 k( 24) = ( 0.1854839 0.1070892 -0.0000000), wk = 0.0022727 k( 25) = ( 0.1935484 0.1117452 -0.0000000), wk = 0.0022727 k( 26) = ( 0.2016129 0.1164013 -0.0000000), wk = 0.0022727 k( 27) = ( 0.2096774 0.1210573 -0.0000000), wk = 0.0022727 k( 28) = ( 0.2177419 0.1257134 -0.0000000), wk = 0.0022727 k( 29) = ( 0.2258064 0.1303694 -0.0000000), wk = 0.0022727 k( 30) = ( 0.2338710 0.1350255 -0.0000000), wk = 0.0022727 k( 31) = ( 0.2419355 0.1396815 -0.0000000), wk = 0.0022727 k( 32) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0022727 k( 33) = ( 0.2580645 0.1489936 -0.0000000), wk = 0.0022727 k( 34) = ( 0.2661290 0.1536497 -0.0000000), wk = 0.0022727 k( 35) = ( 0.2741936 0.1583057 -0.0000000), wk = 0.0022727 k( 36) = ( 0.2822581 0.1629618 -0.0000000), wk = 0.0022727 k( 37) = ( 0.2903226 0.1676178 -0.0000000), wk = 0.0022727 k( 38) = ( 0.2983871 0.1722739 -0.0000000), wk = 0.0022727 k( 39) = ( 0.3064516 0.1769299 -0.0000000), wk = 0.0022727 k( 40) = ( 0.3145161 0.1815860 -0.0000000), wk = 0.0022727 k( 41) = ( 0.3225807 0.1862420 -0.0000000), wk = 0.0022727 k( 42) = ( 0.3306452 0.1908981 -0.0000000), wk = 0.0022727 k( 43) = ( 0.3387097 0.1955541 -0.0000000), wk = 0.0022727 k( 44) = ( 0.3467742 0.2002102 -0.0000000), wk = 0.0022727 k( 45) = ( 0.3548387 0.2048662 -0.0000000), wk = 0.0022727 k( 46) = ( 0.3629032 0.2095223 -0.0000000), wk = 0.0022727 k( 47) = ( 0.3709677 0.2141783 -0.0000000), wk = 0.0022727 k( 48) = ( 0.3790323 0.2188344 -0.0000000), wk = 0.0022727 k( 49) = ( 0.3870968 0.2234904 -0.0000000), wk = 0.0022727 k( 50) = ( 0.3951613 0.2281465 -0.0000000), wk = 0.0022727 k( 51) = ( 0.4032258 0.2328025 -0.0000000), wk = 0.0022727 k( 52) = ( 0.4112903 0.2374586 -0.0000000), wk = 0.0022727 k( 53) = ( 0.4193548 0.2421146 -0.0000000), wk = 0.0022727 k( 54) = ( 0.4274193 0.2467707 -0.0000000), wk = 0.0022727 k( 55) = ( 0.4354839 0.2514267 -0.0000000), wk = 0.0022727 k( 56) = ( 0.4435484 0.2560828 -0.0000000), wk = 0.0022727 k( 57) = ( 0.4516129 0.2607388 -0.0000000), wk = 0.0022727 k( 58) = ( 0.4596774 0.2653949 -0.0000000), wk = 0.0022727 k( 59) = ( 0.4677419 0.2700509 -0.0000000), wk = 0.0022727 k( 60) = ( 0.4758064 0.2747070 -0.0000000), wk = 0.0022727 k( 61) = ( 0.4838710 0.2793630 -0.0000000), wk = 0.0022727 k( 62) = ( 0.4919355 0.2840191 -0.0000000), wk = 0.0022727 k( 63) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 64) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 65) = ( 0.4953704 0.2966939 -0.0000000), wk = 0.0022727 k( 66) = ( 0.4907407 0.3047126 -0.0000000), wk = 0.0022727 k( 67) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0022727 k( 68) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0022727 k( 69) = ( 0.4768519 0.3287689 -0.0000000), wk = 0.0022727 k( 70) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0022727 k( 71) = ( 0.4675926 0.3448064 -0.0000000), wk = 0.0022727 k( 72) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0022727 k( 73) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0022727 k( 74) = ( 0.4537037 0.3688627 -0.0000000), wk = 0.0022727 k( 75) = ( 0.4490741 0.3768814 -0.0000000), wk = 0.0022727 k( 76) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0022727 k( 77) = ( 0.4398148 0.3929189 -0.0000000), wk = 0.0022727 k( 78) = ( 0.4351852 0.4009377 -0.0000000), wk = 0.0022727 k( 79) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0022727 k( 80) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0022727 k( 81) = ( 0.4212963 0.4249940 -0.0000000), wk = 0.0022727 k( 82) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0022727 k( 83) = ( 0.4120370 0.4410315 -0.0000000), wk = 0.0022727 k( 84) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0022727 k( 85) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0022727 k( 86) = ( 0.3981481 0.4650877 -0.0000000), wk = 0.0022727 k( 87) = ( 0.3935185 0.4731065 -0.0000000), wk = 0.0022727 k( 88) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0022727 k( 89) = ( 0.3842593 0.4891440 -0.0000000), wk = 0.0022727 k( 90) = ( 0.3796296 0.4971627 -0.0000000), wk = 0.0022727 k( 91) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0022727 k( 92) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0022727 k( 93) = ( 0.3657407 0.5212190 -0.0000000), wk = 0.0022727 k( 94) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0022727 k( 95) = ( 0.3564815 0.5372565 -0.0000000), wk = 0.0022727 k( 96) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0022727 k( 97) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0022727 k( 98) = ( 0.3425926 0.5613128 -0.0000000), wk = 0.0022727 k( 99) = ( 0.3379630 0.5693315 -0.0000000), wk = 0.0022727 k( 100) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 101) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 102) = ( 0.3286385 0.5692186 -0.0000000), wk = 0.0022727 k( 103) = ( 0.3239437 0.5610869 -0.0000000), wk = 0.0022727 k( 104) = ( 0.3192488 0.5529552 -0.0000000), wk = 0.0022727 k( 105) = ( 0.3145540 0.5448235 -0.0000000), wk = 0.0022727 k( 106) = ( 0.3098592 0.5366918 -0.0000000), wk = 0.0022727 k( 107) = ( 0.3051643 0.5285601 -0.0000000), wk = 0.0022727 k( 108) = ( 0.3004695 0.5204284 -0.0000000), wk = 0.0022727 k( 109) = ( 0.2957746 0.5122967 -0.0000000), wk = 0.0022727 k( 110) = ( 0.2910798 0.5041650 -0.0000000), wk = 0.0022727 k( 111) = ( 0.2863850 0.4960333 -0.0000000), wk = 0.0022727 k( 112) = ( 0.2816901 0.4879016 -0.0000000), wk = 0.0022727 k( 113) = ( 0.2769953 0.4797700 -0.0000000), wk = 0.0022727 k( 114) = ( 0.2723005 0.4716382 -0.0000000), wk = 0.0022727 k( 115) = ( 0.2676056 0.4635065 -0.0000000), wk = 0.0022727 k( 116) = ( 0.2629108 0.4553749 -0.0000000), wk = 0.0022727 k( 117) = ( 0.2582160 0.4472432 -0.0000000), wk = 0.0022727 k( 118) = ( 0.2535211 0.4391115 -0.0000000), wk = 0.0022727 k( 119) = ( 0.2488263 0.4309798 -0.0000000), wk = 0.0022727 k( 120) = ( 0.2441315 0.4228481 -0.0000000), wk = 0.0022727 k( 121) = ( 0.2394366 0.4147164 -0.0000000), wk = 0.0022727 k( 122) = ( 0.2347418 0.4065847 -0.0000000), wk = 0.0022727 k( 123) = ( 0.2300470 0.3984530 -0.0000000), wk = 0.0022727 k( 124) = ( 0.2253521 0.3903213 -0.0000000), wk = 0.0022727 k( 125) = ( 0.2206573 0.3821896 -0.0000000), wk = 0.0022727 k( 126) = ( 0.2159624 0.3740579 -0.0000000), wk = 0.0022727 k( 127) = ( 0.2112676 0.3659262 -0.0000000), wk = 0.0022727 k( 128) = ( 0.2065728 0.3577945 -0.0000000), wk = 0.0022727 k( 129) = ( 0.2018779 0.3496628 -0.0000000), wk = 0.0022727 k( 130) = ( 0.1971831 0.3415311 -0.0000000), wk = 0.0022727 k( 131) = ( 0.1924883 0.3333994 -0.0000000), wk = 0.0022727 k( 132) = ( 0.1877934 0.3252678 -0.0000000), wk = 0.0022727 k( 133) = ( 0.1830986 0.3171361 -0.0000000), wk = 0.0022727 k( 134) = ( 0.1784038 0.3090044 -0.0000000), wk = 0.0022727 k( 135) = ( 0.1737089 0.3008727 -0.0000000), wk = 0.0022727 k( 136) = ( 0.1690141 0.2927410 -0.0000000), wk = 0.0022727 k( 137) = ( 0.1643193 0.2846093 -0.0000000), wk = 0.0022727 k( 138) = ( 0.1596244 0.2764776 -0.0000000), wk = 0.0022727 k( 139) = ( 0.1549296 0.2683459 -0.0000000), wk = 0.0022727 k( 140) = ( 0.1502347 0.2602142 -0.0000000), wk = 0.0022727 k( 141) = ( 0.1455399 0.2520825 -0.0000000), wk = 0.0022727 k( 142) = ( 0.1408451 0.2439508 -0.0000000), wk = 0.0022727 k( 143) = ( 0.1361502 0.2358191 -0.0000000), wk = 0.0022727 k( 144) = ( 0.1314554 0.2276874 -0.0000000), wk = 0.0022727 k( 145) = ( 0.1267606 0.2195557 -0.0000000), wk = 0.0022727 k( 146) = ( 0.1220657 0.2114240 -0.0000000), wk = 0.0022727 k( 147) = ( 0.1173709 0.2032923 -0.0000000), wk = 0.0022727 k( 148) = ( 0.1126761 0.1951607 -0.0000000), wk = 0.0022727 k( 149) = ( 0.1079812 0.1870290 -0.0000000), wk = 0.0022727 k( 150) = ( 0.1032864 0.1788973 -0.0000000), wk = 0.0022727 k( 151) = ( 0.0985916 0.1707656 -0.0000000), wk = 0.0022727 k( 152) = ( 0.0938967 0.1626339 -0.0000000), wk = 0.0022727 k( 153) = ( 0.0892019 0.1545022 -0.0000000), wk = 0.0022727 k( 154) = ( 0.0845070 0.1463705 -0.0000000), wk = 0.0022727 k( 155) = ( 0.0798122 0.1382388 -0.0000000), wk = 0.0022727 k( 156) = ( 0.0751174 0.1301071 -0.0000000), wk = 0.0022727 k( 157) = ( 0.0704225 0.1219754 -0.0000000), wk = 0.0022727 k( 158) = ( 0.0657277 0.1138437 -0.0000000), wk = 0.0022727 k( 159) = ( 0.0610329 0.1057120 -0.0000000), wk = 0.0022727 k( 160) = ( 0.0563380 0.0975803 -0.0000000), wk = 0.0022727 k( 161) = ( 0.0516432 0.0894486 -0.0000000), wk = 0.0022727 k( 162) = ( 0.0469484 0.0813169 -0.0000000), wk = 0.0022727 k( 163) = ( 0.0422535 0.0731852 -0.0000000), wk = 0.0022727 k( 164) = ( 0.0375587 0.0650536 -0.0000000), wk = 0.0022727 k( 165) = ( 0.0328639 0.0569219 -0.0000000), wk = 0.0022727 k( 166) = ( 0.0281690 0.0487902 -0.0000000), wk = 0.0022727 k( 167) = ( 0.0234742 0.0406585 -0.0000000), wk = 0.0022727 k( 168) = ( 0.0187793 0.0325268 -0.0000000), wk = 0.0022727 k( 169) = ( 0.0140845 0.0243951 -0.0000000), wk = 0.0022727 k( 170) = ( 0.0093897 0.0162634 -0.0000000), wk = 0.0022727 k( 171) = ( 0.0046948 0.0081317 -0.0000000), wk = 0.0022727 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 174) = ( 0.0000000 0.0000000 0.0093683), wk = 0.0022727 k( 175) = ( 0.0000000 0.0000000 0.0187367), wk = 0.0022727 k( 176) = ( 0.0000000 0.0000000 0.0281050), wk = 0.0022727 k( 177) = ( 0.0000000 0.0000000 0.0374734), wk = 0.0022727 k( 178) = ( 0.0000000 0.0000000 0.0468417), wk = 0.0022727 k( 179) = ( 0.0000000 0.0000000 0.0562101), wk = 0.0022727 k( 180) = ( 0.0000000 0.0000000 0.0655784), wk = 0.0022727 k( 181) = ( 0.0000000 0.0000000 0.0749467), wk = 0.0022727 k( 182) = ( 0.0000000 0.0000000 0.0843151), wk = 0.0022727 k( 183) = ( 0.0000000 0.0000000 0.0936834), wk = 0.0022727 k( 184) = ( 0.0000000 0.0000000 0.1030518), wk = 0.0022727 k( 185) = ( 0.0000000 0.0000000 0.1124201), wk = 0.0022727 k( 186) = ( 0.0000000 0.0000000 0.1217885), wk = 0.0022727 k( 187) = ( 0.0000000 0.0000000 0.1311568), wk = 0.0022727 k( 188) = ( 0.0000000 0.0000000 0.1405251), wk = 0.0022727 k( 189) = ( 0.0000000 0.0000000 0.1498935), wk = 0.0022727 k( 190) = ( 0.0000000 0.0000000 0.1592618), wk = 0.0022727 k( 191) = ( 0.0000000 0.0000000 0.1686302), wk = 0.0022727 k( 192) = ( 0.0000000 0.0000000 0.1779985), wk = 0.0022727 k( 193) = ( 0.0000000 0.0000000 0.1873669), wk = 0.0022727 k( 194) = ( 0.0000000 0.0000000 0.1967352), wk = 0.0022727 k( 195) = ( 0.0000000 0.0000000 0.2061035), wk = 0.0022727 k( 196) = ( 0.0000000 0.0000000 0.2154719), wk = 0.0022727 k( 197) = ( 0.0000000 0.0000000 0.2248402), wk = 0.0022727 k( 198) = ( 0.0000000 0.0000000 0.2342086), wk = 0.0022727 k( 199) = ( 0.0000000 0.0000000 0.2435769), wk = 0.0022727 k( 200) = ( 0.0000000 0.0000000 0.2529453), wk = 0.0022727 k( 201) = ( 0.0000000 0.0000000 0.2623136), wk = 0.0022727 k( 202) = ( 0.0000000 0.0000000 0.2716819), wk = 0.0022727 k( 203) = ( 0.0000000 0.0000000 0.2810503), wk = 0.0022727 k( 204) = ( 0.0000000 0.0000000 0.2904186), wk = 0.0022727 k( 205) = ( 0.0000000 0.0000000 0.2904186), wk = 0.0022727 k( 206) = ( 0.0080645 0.0046561 0.2904186), wk = 0.0022727 k( 207) = ( 0.0161290 0.0093121 0.2904186), wk = 0.0022727 k( 208) = ( 0.0241936 0.0139682 0.2904186), wk = 0.0022727 k( 209) = ( 0.0322581 0.0186242 0.2904186), wk = 0.0022727 k( 210) = ( 0.0403226 0.0232803 0.2904186), wk = 0.0022727 k( 211) = ( 0.0483871 0.0279363 0.2904186), wk = 0.0022727 k( 212) = ( 0.0564516 0.0325924 0.2904186), wk = 0.0022727 k( 213) = ( 0.0645161 0.0372484 0.2904186), wk = 0.0022727 k( 214) = ( 0.0725806 0.0419045 0.2904186), wk = 0.0022727 k( 215) = ( 0.0806452 0.0465605 0.2904186), wk = 0.0022727 k( 216) = ( 0.0887097 0.0512166 0.2904186), wk = 0.0022727 k( 217) = ( 0.0967742 0.0558726 0.2904186), wk = 0.0022727 k( 218) = ( 0.1048387 0.0605287 0.2904186), wk = 0.0022727 k( 219) = ( 0.1129032 0.0651847 0.2904186), wk = 0.0022727 k( 220) = ( 0.1209677 0.0698408 0.2904186), wk = 0.0022727 k( 221) = ( 0.1290323 0.0744968 0.2904186), wk = 0.0022727 k( 222) = ( 0.1370968 0.0791529 0.2904186), wk = 0.0022727 k( 223) = ( 0.1451613 0.0838089 0.2904186), wk = 0.0022727 k( 224) = ( 0.1532258 0.0884650 0.2904186), wk = 0.0022727 k( 225) = ( 0.1612903 0.0931210 0.2904186), wk = 0.0022727 k( 226) = ( 0.1693548 0.0977771 0.2904186), wk = 0.0022727 k( 227) = ( 0.1774194 0.1024331 0.2904186), wk = 0.0022727 k( 228) = ( 0.1854839 0.1070892 0.2904186), wk = 0.0022727 k( 229) = ( 0.1935484 0.1117452 0.2904186), wk = 0.0022727 k( 230) = ( 0.2016129 0.1164013 0.2904186), wk = 0.0022727 k( 231) = ( 0.2096774 0.1210573 0.2904186), wk = 0.0022727 k( 232) = ( 0.2177419 0.1257134 0.2904186), wk = 0.0022727 k( 233) = ( 0.2258064 0.1303694 0.2904186), wk = 0.0022727 k( 234) = ( 0.2338710 0.1350255 0.2904186), wk = 0.0022727 k( 235) = ( 0.2419355 0.1396815 0.2904186), wk = 0.0022727 k( 236) = ( 0.2500000 0.1443376 0.2904186), wk = 0.0022727 k( 237) = ( 0.2580645 0.1489936 0.2904186), wk = 0.0022727 k( 238) = ( 0.2661290 0.1536497 0.2904186), wk = 0.0022727 k( 239) = ( 0.2741936 0.1583057 0.2904186), wk = 0.0022727 k( 240) = ( 0.2822581 0.1629618 0.2904186), wk = 0.0022727 k( 241) = ( 0.2903226 0.1676178 0.2904186), wk = 0.0022727 k( 242) = ( 0.2983871 0.1722739 0.2904186), wk = 0.0022727 k( 243) = ( 0.3064516 0.1769299 0.2904186), wk = 0.0022727 k( 244) = ( 0.3145161 0.1815860 0.2904186), wk = 0.0022727 k( 245) = ( 0.3225807 0.1862420 0.2904186), wk = 0.0022727 k( 246) = ( 0.3306452 0.1908981 0.2904186), wk = 0.0022727 k( 247) = ( 0.3387097 0.1955541 0.2904186), wk = 0.0022727 k( 248) = ( 0.3467742 0.2002102 0.2904186), wk = 0.0022727 k( 249) = ( 0.3548387 0.2048662 0.2904186), wk = 0.0022727 k( 250) = ( 0.3629032 0.2095223 0.2904186), wk = 0.0022727 k( 251) = ( 0.3709677 0.2141783 0.2904186), wk = 0.0022727 k( 252) = ( 0.3790323 0.2188344 0.2904186), wk = 0.0022727 k( 253) = ( 0.3870968 0.2234904 0.2904186), wk = 0.0022727 k( 254) = ( 0.3951613 0.2281465 0.2904186), wk = 0.0022727 k( 255) = ( 0.4032258 0.2328025 0.2904186), wk = 0.0022727 k( 256) = ( 0.4112903 0.2374586 0.2904186), wk = 0.0022727 k( 257) = ( 0.4193548 0.2421146 0.2904186), wk = 0.0022727 k( 258) = ( 0.4274193 0.2467707 0.2904186), wk = 0.0022727 k( 259) = ( 0.4354839 0.2514267 0.2904186), wk = 0.0022727 k( 260) = ( 0.4435484 0.2560828 0.2904186), wk = 0.0022727 k( 261) = ( 0.4516129 0.2607388 0.2904186), wk = 0.0022727 k( 262) = ( 0.4596774 0.2653949 0.2904186), wk = 0.0022727 k( 263) = ( 0.4677419 0.2700509 0.2904186), wk = 0.0022727 k( 264) = ( 0.4758064 0.2747070 0.2904186), wk = 0.0022727 k( 265) = ( 0.4838710 0.2793630 0.2904186), wk = 0.0022727 k( 266) = ( 0.4919355 0.2840191 0.2904186), wk = 0.0022727 k( 267) = ( 0.5000000 0.2886751 0.2904186), wk = 0.0022727 k( 268) = ( 0.5000000 0.2886751 0.2904186), wk = 0.0022727 k( 269) = ( 0.4953704 0.2966939 0.2904186), wk = 0.0022727 k( 270) = ( 0.4907407 0.3047126 0.2904186), wk = 0.0022727 k( 271) = ( 0.4861111 0.3127314 0.2904186), wk = 0.0022727 k( 272) = ( 0.4814815 0.3207502 0.2904186), wk = 0.0022727 k( 273) = ( 0.4768519 0.3287689 0.2904186), wk = 0.0022727 k( 274) = ( 0.4722222 0.3367877 0.2904186), wk = 0.0022727 k( 275) = ( 0.4675926 0.3448064 0.2904186), wk = 0.0022727 k( 276) = ( 0.4629630 0.3528252 0.2904186), wk = 0.0022727 k( 277) = ( 0.4583333 0.3608439 0.2904186), wk = 0.0022727 k( 278) = ( 0.4537037 0.3688627 0.2904186), wk = 0.0022727 k( 279) = ( 0.4490741 0.3768814 0.2904186), wk = 0.0022727 k( 280) = ( 0.4444444 0.3849002 0.2904186), wk = 0.0022727 k( 281) = ( 0.4398148 0.3929189 0.2904186), wk = 0.0022727 k( 282) = ( 0.4351852 0.4009377 0.2904186), wk = 0.0022727 k( 283) = ( 0.4305556 0.4089564 0.2904186), wk = 0.0022727 k( 284) = ( 0.4259259 0.4169752 0.2904186), wk = 0.0022727 k( 285) = ( 0.4212963 0.4249940 0.2904186), wk = 0.0022727 k( 286) = ( 0.4166667 0.4330127 0.2904186), wk = 0.0022727 k( 287) = ( 0.4120370 0.4410315 0.2904186), wk = 0.0022727 k( 288) = ( 0.4074074 0.4490502 0.2904186), wk = 0.0022727 k( 289) = ( 0.4027778 0.4570690 0.2904186), wk = 0.0022727 k( 290) = ( 0.3981481 0.4650877 0.2904186), wk = 0.0022727 k( 291) = ( 0.3935185 0.4731065 0.2904186), wk = 0.0022727 k( 292) = ( 0.3888889 0.4811252 0.2904186), wk = 0.0022727 k( 293) = ( 0.3842593 0.4891440 0.2904186), wk = 0.0022727 k( 294) = ( 0.3796296 0.4971627 0.2904186), wk = 0.0022727 k( 295) = ( 0.3750000 0.5051815 0.2904186), wk = 0.0022727 k( 296) = ( 0.3703704 0.5132002 0.2904186), wk = 0.0022727 k( 297) = ( 0.3657407 0.5212190 0.2904186), wk = 0.0022727 k( 298) = ( 0.3611111 0.5292377 0.2904186), wk = 0.0022727 k( 299) = ( 0.3564815 0.5372565 0.2904186), wk = 0.0022727 k( 300) = ( 0.3518519 0.5452753 0.2904186), wk = 0.0022727 k( 301) = ( 0.3472222 0.5532940 0.2904186), wk = 0.0022727 k( 302) = ( 0.3425926 0.5613128 0.2904186), wk = 0.0022727 k( 303) = ( 0.3379630 0.5693315 0.2904186), wk = 0.0022727 k( 304) = ( 0.3333333 0.5773503 0.2904186), wk = 0.0022727 k( 305) = ( 0.3333333 0.5773503 0.2904186), wk = 0.0022727 k( 306) = ( 0.3286385 0.5692186 0.2904186), wk = 0.0022727 k( 307) = ( 0.3239437 0.5610869 0.2904186), wk = 0.0022727 k( 308) = ( 0.3192488 0.5529552 0.2904186), wk = 0.0022727 k( 309) = ( 0.3145540 0.5448235 0.2904186), wk = 0.0022727 k( 310) = ( 0.3098592 0.5366918 0.2904186), wk = 0.0022727 k( 311) = ( 0.3051643 0.5285601 0.2904186), wk = 0.0022727 k( 312) = ( 0.3004695 0.5204284 0.2904186), wk = 0.0022727 k( 313) = ( 0.2957746 0.5122967 0.2904186), wk = 0.0022727 k( 314) = ( 0.2910798 0.5041650 0.2904186), wk = 0.0022727 k( 315) = ( 0.2863850 0.4960333 0.2904186), wk = 0.0022727 k( 316) = ( 0.2816901 0.4879016 0.2904186), wk = 0.0022727 k( 317) = ( 0.2769953 0.4797700 0.2904186), wk = 0.0022727 k( 318) = ( 0.2723005 0.4716382 0.2904186), wk = 0.0022727 k( 319) = ( 0.2676056 0.4635065 0.2904186), wk = 0.0022727 k( 320) = ( 0.2629108 0.4553749 0.2904186), wk = 0.0022727 k( 321) = ( 0.2582160 0.4472432 0.2904186), wk = 0.0022727 k( 322) = ( 0.2535211 0.4391115 0.2904186), wk = 0.0022727 k( 323) = ( 0.2488263 0.4309798 0.2904186), wk = 0.0022727 k( 324) = ( 0.2441315 0.4228481 0.2904186), wk = 0.0022727 k( 325) = ( 0.2394366 0.4147164 0.2904186), wk = 0.0022727 k( 326) = ( 0.2347418 0.4065847 0.2904186), wk = 0.0022727 k( 327) = ( 0.2300470 0.3984530 0.2904186), wk = 0.0022727 k( 328) = ( 0.2253521 0.3903213 0.2904186), wk = 0.0022727 k( 329) = ( 0.2206573 0.3821896 0.2904186), wk = 0.0022727 k( 330) = ( 0.2159624 0.3740579 0.2904186), wk = 0.0022727 k( 331) = ( 0.2112676 0.3659262 0.2904186), wk = 0.0022727 k( 332) = ( 0.2065728 0.3577945 0.2904186), wk = 0.0022727 k( 333) = ( 0.2018779 0.3496628 0.2904186), wk = 0.0022727 k( 334) = ( 0.1971831 0.3415311 0.2904186), wk = 0.0022727 k( 335) = ( 0.1924883 0.3333994 0.2904186), wk = 0.0022727 k( 336) = ( 0.1877934 0.3252678 0.2904186), wk = 0.0022727 k( 337) = ( 0.1830986 0.3171361 0.2904186), wk = 0.0022727 k( 338) = ( 0.1784038 0.3090044 0.2904186), wk = 0.0022727 k( 339) = ( 0.1737089 0.3008727 0.2904186), wk = 0.0022727 k( 340) = ( 0.1690141 0.2927410 0.2904186), wk = 0.0022727 k( 341) = ( 0.1643193 0.2846093 0.2904186), wk = 0.0022727 k( 342) = ( 0.1596244 0.2764776 0.2904186), wk = 0.0022727 k( 343) = ( 0.1549296 0.2683459 0.2904186), wk = 0.0022727 k( 344) = ( 0.1502347 0.2602142 0.2904186), wk = 0.0022727 k( 345) = ( 0.1455399 0.2520825 0.2904186), wk = 0.0022727 k( 346) = ( 0.1408451 0.2439508 0.2904186), wk = 0.0022727 k( 347) = ( 0.1361502 0.2358191 0.2904186), wk = 0.0022727 k( 348) = ( 0.1314554 0.2276874 0.2904186), wk = 0.0022727 k( 349) = ( 0.1267606 0.2195557 0.2904186), wk = 0.0022727 k( 350) = ( 0.1220657 0.2114240 0.2904186), wk = 0.0022727 k( 351) = ( 0.1173709 0.2032923 0.2904186), wk = 0.0022727 k( 352) = ( 0.1126761 0.1951607 0.2904186), wk = 0.0022727 k( 353) = ( 0.1079812 0.1870290 0.2904186), wk = 0.0022727 k( 354) = ( 0.1032864 0.1788973 0.2904186), wk = 0.0022727 k( 355) = ( 0.0985916 0.1707656 0.2904186), wk = 0.0022727 k( 356) = ( 0.0938967 0.1626339 0.2904186), wk = 0.0022727 k( 357) = ( 0.0892019 0.1545022 0.2904186), wk = 0.0022727 k( 358) = ( 0.0845070 0.1463705 0.2904186), wk = 0.0022727 k( 359) = ( 0.0798122 0.1382388 0.2904186), wk = 0.0022727 k( 360) = ( 0.0751174 0.1301071 0.2904186), wk = 0.0022727 k( 361) = ( 0.0704225 0.1219754 0.2904186), wk = 0.0022727 k( 362) = ( 0.0657277 0.1138437 0.2904186), wk = 0.0022727 k( 363) = ( 0.0610329 0.1057120 0.2904186), wk = 0.0022727 k( 364) = ( 0.0563380 0.0975803 0.2904186), wk = 0.0022727 k( 365) = ( 0.0516432 0.0894486 0.2904186), wk = 0.0022727 k( 366) = ( 0.0469484 0.0813169 0.2904186), wk = 0.0022727 k( 367) = ( 0.0422535 0.0731852 0.2904186), wk = 0.0022727 k( 368) = ( 0.0375587 0.0650536 0.2904186), wk = 0.0022727 k( 369) = ( 0.0328639 0.0569219 0.2904186), wk = 0.0022727 k( 370) = ( 0.0281690 0.0487902 0.2904186), wk = 0.0022727 k( 371) = ( 0.0234742 0.0406585 0.2904186), wk = 0.0022727 k( 372) = ( 0.0187793 0.0325268 0.2904186), wk = 0.0022727 k( 373) = ( 0.0140845 0.0243951 0.2904186), wk = 0.0022727 k( 374) = ( 0.0093897 0.0162634 0.2904186), wk = 0.0022727 k( 375) = ( 0.0046948 0.0081317 0.2904186), wk = 0.0022727 k( 376) = ( 0.0000000 0.0000000 0.2904186), wk = 0.0022727 k( 377) = ( 0.5000000 0.2886751 0.2904186), wk = 0.0022727 k( 378) = ( 0.5000000 0.2886751 0.2810503), wk = 0.0022727 k( 379) = ( 0.5000000 0.2886751 0.2716819), wk = 0.0022727 k( 380) = ( 0.5000000 0.2886751 0.2623136), wk = 0.0022727 k( 381) = ( 0.5000000 0.2886751 0.2529453), wk = 0.0022727 k( 382) = ( 0.5000000 0.2886751 0.2435769), wk = 0.0022727 k( 383) = ( 0.5000000 0.2886751 0.2342086), wk = 0.0022727 k( 384) = ( 0.5000000 0.2886751 0.2248402), wk = 0.0022727 k( 385) = ( 0.5000000 0.2886751 0.2154719), wk = 0.0022727 k( 386) = ( 0.5000000 0.2886751 0.2061035), wk = 0.0022727 k( 387) = ( 0.5000000 0.2886751 0.1967352), wk = 0.0022727 k( 388) = ( 0.5000000 0.2886751 0.1873669), wk = 0.0022727 k( 389) = ( 0.5000000 0.2886751 0.1779985), wk = 0.0022727 k( 390) = ( 0.5000000 0.2886751 0.1686302), wk = 0.0022727 k( 391) = ( 0.5000000 0.2886751 0.1592618), wk = 0.0022727 k( 392) = ( 0.5000000 0.2886751 0.1498935), wk = 0.0022727 k( 393) = ( 0.5000000 0.2886751 0.1405251), wk = 0.0022727 k( 394) = ( 0.5000000 0.2886751 0.1311568), wk = 0.0022727 k( 395) = ( 0.5000000 0.2886751 0.1217885), wk = 0.0022727 k( 396) = ( 0.5000000 0.2886751 0.1124201), wk = 0.0022727 k( 397) = ( 0.5000000 0.2886751 0.1030518), wk = 0.0022727 k( 398) = ( 0.5000000 0.2886751 0.0936834), wk = 0.0022727 k( 399) = ( 0.5000000 0.2886751 0.0843151), wk = 0.0022727 k( 400) = ( 0.5000000 0.2886751 0.0749467), wk = 0.0022727 k( 401) = ( 0.5000000 0.2886751 0.0655784), wk = 0.0022727 k( 402) = ( 0.5000000 0.2886751 0.0562101), wk = 0.0022727 k( 403) = ( 0.5000000 0.2886751 0.0468417), wk = 0.0022727 k( 404) = ( 0.5000000 0.2886751 0.0374734), wk = 0.0022727 k( 405) = ( 0.5000000 0.2886751 0.0281050), wk = 0.0022727 k( 406) = ( 0.5000000 0.2886751 0.0187367), wk = 0.0022727 k( 407) = ( 0.5000000 0.2886751 0.0093683), wk = 0.0022727 k( 408) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 409) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 410) = ( 0.3333333 0.5773503 0.0093683), wk = 0.0022727 k( 411) = ( 0.3333333 0.5773503 0.0187367), wk = 0.0022727 k( 412) = ( 0.3333333 0.5773503 0.0281050), wk = 0.0022727 k( 413) = ( 0.3333333 0.5773503 0.0374734), wk = 0.0022727 k( 414) = ( 0.3333333 0.5773503 0.0468417), wk = 0.0022727 k( 415) = ( 0.3333333 0.5773503 0.0562101), wk = 0.0022727 k( 416) = ( 0.3333333 0.5773503 0.0655784), wk = 0.0022727 k( 417) = ( 0.3333333 0.5773503 0.0749467), wk = 0.0022727 k( 418) = ( 0.3333333 0.5773503 0.0843151), wk = 0.0022727 k( 419) = ( 0.3333333 0.5773503 0.0936834), wk = 0.0022727 k( 420) = ( 0.3333333 0.5773503 0.1030518), wk = 0.0022727 k( 421) = ( 0.3333333 0.5773503 0.1124201), wk = 0.0022727 k( 422) = ( 0.3333333 0.5773503 0.1217885), wk = 0.0022727 k( 423) = ( 0.3333333 0.5773503 0.1311568), wk = 0.0022727 k( 424) = ( 0.3333333 0.5773503 0.1405251), wk = 0.0022727 k( 425) = ( 0.3333333 0.5773503 0.1498935), wk = 0.0022727 k( 426) = ( 0.3333333 0.5773503 0.1592618), wk = 0.0022727 k( 427) = ( 0.3333333 0.5773503 0.1686302), wk = 0.0022727 k( 428) = ( 0.3333333 0.5773503 0.1779985), wk = 0.0022727 k( 429) = ( 0.3333333 0.5773503 0.1873669), wk = 0.0022727 k( 430) = ( 0.3333333 0.5773503 0.1967352), wk = 0.0022727 k( 431) = ( 0.3333333 0.5773503 0.2061035), wk = 0.0022727 k( 432) = ( 0.3333333 0.5773503 0.2154719), wk = 0.0022727 k( 433) = ( 0.3333333 0.5773503 0.2248402), wk = 0.0022727 k( 434) = ( 0.3333333 0.5773503 0.2342086), wk = 0.0022727 k( 435) = ( 0.3333333 0.5773503 0.2435769), wk = 0.0022727 k( 436) = ( 0.3333333 0.5773503 0.2529453), wk = 0.0022727 k( 437) = ( 0.3333333 0.5773503 0.2623136), wk = 0.0022727 k( 438) = ( 0.3333333 0.5773503 0.2716819), wk = 0.0022727 k( 439) = ( 0.3333333 0.5773503 0.2810503), wk = 0.0022727 k( 440) = ( 0.3333333 0.5773503 0.2904186), wk = 0.0022727 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 2) = ( 0.0080645 -0.0000000 -0.0000000), wk = 0.0022727 k( 3) = ( 0.0161290 -0.0000000 -0.0000000), wk = 0.0022727 k( 4) = ( 0.0241936 -0.0000000 -0.0000000), wk = 0.0022727 k( 5) = ( 0.0322581 -0.0000000 -0.0000000), wk = 0.0022727 k( 6) = ( 0.0403226 -0.0000000 0.0000000), wk = 0.0022727 k( 7) = ( 0.0483871 -0.0000000 -0.0000000), wk = 0.0022727 k( 8) = ( 0.0564516 -0.0000000 -0.0000000), wk = 0.0022727 k( 9) = ( 0.0645161 -0.0000000 -0.0000000), wk = 0.0022727 k( 10) = ( 0.0725806 -0.0000000 -0.0000000), wk = 0.0022727 k( 11) = ( 0.0806452 -0.0000000 0.0000000), wk = 0.0022727 k( 12) = ( 0.0887097 -0.0000000 -0.0000000), wk = 0.0022727 k( 13) = ( 0.0967742 -0.0000000 -0.0000000), wk = 0.0022727 k( 14) = ( 0.1048387 -0.0000000 -0.0000000), wk = 0.0022727 k( 15) = ( 0.1129032 -0.0000000 -0.0000000), wk = 0.0022727 k( 16) = ( 0.1209677 0.0000000 -0.0000000), wk = 0.0022727 k( 17) = ( 0.1290323 -0.0000000 -0.0000000), wk = 0.0022727 k( 18) = ( 0.1370968 -0.0000000 -0.0000000), wk = 0.0022727 k( 19) = ( 0.1451613 -0.0000000 -0.0000000), wk = 0.0022727 k( 20) = ( 0.1532258 -0.0000000 -0.0000000), wk = 0.0022727 k( 21) = ( 0.1612903 -0.0000000 0.0000000), wk = 0.0022727 k( 22) = ( 0.1693548 -0.0000000 -0.0000000), wk = 0.0022727 k( 23) = ( 0.1774194 -0.0000000 -0.0000000), wk = 0.0022727 k( 24) = ( 0.1854839 -0.0000000 -0.0000000), wk = 0.0022727 k( 25) = ( 0.1935484 -0.0000000 -0.0000000), wk = 0.0022727 k( 26) = ( 0.2016129 -0.0000000 -0.0000000), wk = 0.0022727 k( 27) = ( 0.2096774 -0.0000000 -0.0000000), wk = 0.0022727 k( 28) = ( 0.2177419 0.0000000 -0.0000000), wk = 0.0022727 k( 29) = ( 0.2258064 -0.0000000 0.0000000), wk = 0.0022727 k( 30) = ( 0.2338710 -0.0000000 -0.0000000), wk = 0.0022727 k( 31) = ( 0.2419355 0.0000000 -0.0000000), wk = 0.0022727 k( 32) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0022727 k( 33) = ( 0.2580645 -0.0000000 -0.0000000), wk = 0.0022727 k( 34) = ( 0.2661290 -0.0000000 -0.0000000), wk = 0.0022727 k( 35) = ( 0.2741936 -0.0000000 -0.0000000), wk = 0.0022727 k( 36) = ( 0.2822581 -0.0000000 -0.0000000), wk = 0.0022727 k( 37) = ( 0.2903226 -0.0000000 -0.0000000), wk = 0.0022727 k( 38) = ( 0.2983871 -0.0000000 -0.0000000), wk = 0.0022727 k( 39) = ( 0.3064516 -0.0000000 -0.0000000), wk = 0.0022727 k( 40) = ( 0.3145161 -0.0000000 -0.0000000), wk = 0.0022727 k( 41) = ( 0.3225807 -0.0000000 -0.0000000), wk = 0.0022727 k( 42) = ( 0.3306452 -0.0000000 -0.0000000), wk = 0.0022727 k( 43) = ( 0.3387097 -0.0000000 -0.0000000), wk = 0.0022727 k( 44) = ( 0.3467742 -0.0000000 -0.0000000), wk = 0.0022727 k( 45) = ( 0.3548387 -0.0000000 -0.0000000), wk = 0.0022727 k( 46) = ( 0.3629032 -0.0000000 -0.0000000), wk = 0.0022727 k( 47) = ( 0.3709677 -0.0000000 -0.0000000), wk = 0.0022727 k( 48) = ( 0.3790323 -0.0000000 -0.0000000), wk = 0.0022727 k( 49) = ( 0.3870968 -0.0000000 0.0000000), wk = 0.0022727 k( 50) = ( 0.3951613 -0.0000000 -0.0000000), wk = 0.0022727 k( 51) = ( 0.4032258 -0.0000000 -0.0000000), wk = 0.0022727 k( 52) = ( 0.4112903 -0.0000000 -0.0000000), wk = 0.0022727 k( 53) = ( 0.4193548 -0.0000000 -0.0000000), wk = 0.0022727 k( 54) = ( 0.4274193 -0.0000000 -0.0000000), wk = 0.0022727 k( 55) = ( 0.4354839 -0.0000000 -0.0000000), wk = 0.0022727 k( 56) = ( 0.4435484 -0.0000000 -0.0000000), wk = 0.0022727 k( 57) = ( 0.4516129 -0.0000000 0.0000000), wk = 0.0022727 k( 58) = ( 0.4596774 0.0000000 -0.0000000), wk = 0.0022727 k( 59) = ( 0.4677419 -0.0000000 -0.0000000), wk = 0.0022727 k( 60) = ( 0.4758064 0.0000000 -0.0000000), wk = 0.0022727 k( 61) = ( 0.4838710 -0.0000000 -0.0000000), wk = 0.0022727 k( 62) = ( 0.4919355 0.0000000 -0.0000000), wk = 0.0022727 k( 63) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022727 k( 64) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022727 k( 65) = ( 0.4953704 0.0092593 -0.0000000), wk = 0.0022727 k( 66) = ( 0.4907407 0.0185185 -0.0000000), wk = 0.0022727 k( 67) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0022727 k( 68) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0022727 k( 69) = ( 0.4768519 0.0462963 -0.0000000), wk = 0.0022727 k( 70) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0022727 k( 71) = ( 0.4675926 0.0648148 -0.0000000), wk = 0.0022727 k( 72) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0022727 k( 73) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0022727 k( 74) = ( 0.4537037 0.0925926 -0.0000000), wk = 0.0022727 k( 75) = ( 0.4490741 0.1018518 0.0000000), wk = 0.0022727 k( 76) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0022727 k( 77) = ( 0.4398148 0.1203704 -0.0000000), wk = 0.0022727 k( 78) = ( 0.4351852 0.1296296 -0.0000000), wk = 0.0022727 k( 79) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0022727 k( 80) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0022727 k( 81) = ( 0.4212963 0.1574074 -0.0000000), wk = 0.0022727 k( 82) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0022727 k( 83) = ( 0.4120370 0.1759259 -0.0000000), wk = 0.0022727 k( 84) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0022727 k( 85) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0022727 k( 86) = ( 0.3981481 0.2037037 0.0000000), wk = 0.0022727 k( 87) = ( 0.3935185 0.2129630 -0.0000000), wk = 0.0022727 k( 88) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0022727 k( 89) = ( 0.3842593 0.2314815 -0.0000000), wk = 0.0022727 k( 90) = ( 0.3796296 0.2407407 -0.0000000), wk = 0.0022727 k( 91) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0022727 k( 92) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0022727 k( 93) = ( 0.3657407 0.2685185 -0.0000000), wk = 0.0022727 k( 94) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0022727 k( 95) = ( 0.3564815 0.2870370 -0.0000000), wk = 0.0022727 k( 96) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0022727 k( 97) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0022727 k( 98) = ( 0.3425926 0.3148148 -0.0000000), wk = 0.0022727 k( 99) = ( 0.3379630 0.3240741 -0.0000000), wk = 0.0022727 k( 100) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 101) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 102) = ( 0.3286385 0.3286385 0.0000000), wk = 0.0022727 k( 103) = ( 0.3239437 0.3239437 -0.0000000), wk = 0.0022727 k( 104) = ( 0.3192488 0.3192488 -0.0000000), wk = 0.0022727 k( 105) = ( 0.3145540 0.3145540 -0.0000000), wk = 0.0022727 k( 106) = ( 0.3098592 0.3098591 -0.0000000), wk = 0.0022727 k( 107) = ( 0.3051643 0.3051643 -0.0000000), wk = 0.0022727 k( 108) = ( 0.3004695 0.3004695 -0.0000000), wk = 0.0022727 k( 109) = ( 0.2957746 0.2957746 -0.0000000), wk = 0.0022727 k( 110) = ( 0.2910798 0.2910798 -0.0000000), wk = 0.0022727 k( 111) = ( 0.2863850 0.2863850 -0.0000000), wk = 0.0022727 k( 112) = ( 0.2816901 0.2816901 -0.0000000), wk = 0.0022727 k( 113) = ( 0.2769953 0.2769953 -0.0000000), wk = 0.0022727 k( 114) = ( 0.2723005 0.2723005 0.0000000), wk = 0.0022727 k( 115) = ( 0.2676056 0.2676056 -0.0000000), wk = 0.0022727 k( 116) = ( 0.2629108 0.2629108 0.0000000), wk = 0.0022727 k( 117) = ( 0.2582160 0.2582160 -0.0000000), wk = 0.0022727 k( 118) = ( 0.2535211 0.2535211 -0.0000000), wk = 0.0022727 k( 119) = ( 0.2488263 0.2488263 -0.0000000), wk = 0.0022727 k( 120) = ( 0.2441315 0.2441315 -0.0000000), wk = 0.0022727 k( 121) = ( 0.2394366 0.2394366 0.0000000), wk = 0.0022727 k( 122) = ( 0.2347418 0.2347418 -0.0000000), wk = 0.0022727 k( 123) = ( 0.2300470 0.2300470 -0.0000000), wk = 0.0022727 k( 124) = ( 0.2253521 0.2253521 -0.0000000), wk = 0.0022727 k( 125) = ( 0.2206573 0.2206573 0.0000000), wk = 0.0022727 k( 126) = ( 0.2159624 0.2159624 -0.0000000), wk = 0.0022727 k( 127) = ( 0.2112676 0.2112676 -0.0000000), wk = 0.0022727 k( 128) = ( 0.2065728 0.2065728 -0.0000000), wk = 0.0022727 k( 129) = ( 0.2018779 0.2018779 -0.0000000), wk = 0.0022727 k( 130) = ( 0.1971831 0.1971831 -0.0000000), wk = 0.0022727 k( 131) = ( 0.1924883 0.1924883 -0.0000000), wk = 0.0022727 k( 132) = ( 0.1877934 0.1877934 -0.0000000), wk = 0.0022727 k( 133) = ( 0.1830986 0.1830986 -0.0000000), wk = 0.0022727 k( 134) = ( 0.1784038 0.1784038 0.0000000), wk = 0.0022727 k( 135) = ( 0.1737089 0.1737089 -0.0000000), wk = 0.0022727 k( 136) = ( 0.1690141 0.1690141 0.0000000), wk = 0.0022727 k( 137) = ( 0.1643193 0.1643193 0.0000000), wk = 0.0022727 k( 138) = ( 0.1596244 0.1596244 -0.0000000), wk = 0.0022727 k( 139) = ( 0.1549296 0.1549296 -0.0000000), wk = 0.0022727 k( 140) = ( 0.1502347 0.1502347 -0.0000000), wk = 0.0022727 k( 141) = ( 0.1455399 0.1455399 0.0000000), wk = 0.0022727 k( 142) = ( 0.1408451 0.1408451 -0.0000000), wk = 0.0022727 k( 143) = ( 0.1361502 0.1361502 -0.0000000), wk = 0.0022727 k( 144) = ( 0.1314554 0.1314554 0.0000000), wk = 0.0022727 k( 145) = ( 0.1267606 0.1267606 -0.0000000), wk = 0.0022727 k( 146) = ( 0.1220657 0.1220657 -0.0000000), wk = 0.0022727 k( 147) = ( 0.1173709 0.1173709 -0.0000000), wk = 0.0022727 k( 148) = ( 0.1126761 0.1126761 -0.0000000), wk = 0.0022727 k( 149) = ( 0.1079812 0.1079812 -0.0000000), wk = 0.0022727 k( 150) = ( 0.1032864 0.1032864 -0.0000000), wk = 0.0022727 k( 151) = ( 0.0985916 0.0985916 -0.0000000), wk = 0.0022727 k( 152) = ( 0.0938967 0.0938967 0.0000000), wk = 0.0022727 k( 153) = ( 0.0892019 0.0892019 0.0000000), wk = 0.0022727 k( 154) = ( 0.0845070 0.0845070 0.0000000), wk = 0.0022727 k( 155) = ( 0.0798122 0.0798122 -0.0000000), wk = 0.0022727 k( 156) = ( 0.0751174 0.0751174 -0.0000000), wk = 0.0022727 k( 157) = ( 0.0704225 0.0704225 0.0000000), wk = 0.0022727 k( 158) = ( 0.0657277 0.0657277 0.0000000), wk = 0.0022727 k( 159) = ( 0.0610329 0.0610329 -0.0000000), wk = 0.0022727 k( 160) = ( 0.0563380 0.0563380 -0.0000000), wk = 0.0022727 k( 161) = ( 0.0516432 0.0516432 -0.0000000), wk = 0.0022727 k( 162) = ( 0.0469484 0.0469484 0.0000000), wk = 0.0022727 k( 163) = ( 0.0422535 0.0422535 0.0000000), wk = 0.0022727 k( 164) = ( 0.0375587 0.0375587 -0.0000000), wk = 0.0022727 k( 165) = ( 0.0328639 0.0328638 0.0000000), wk = 0.0022727 k( 166) = ( 0.0281690 0.0281690 -0.0000000), wk = 0.0022727 k( 167) = ( 0.0234742 0.0234742 0.0000000), wk = 0.0022727 k( 168) = ( 0.0187793 0.0187793 -0.0000000), wk = 0.0022727 k( 169) = ( 0.0140845 0.0140845 -0.0000000), wk = 0.0022727 k( 170) = ( 0.0093897 0.0093897 -0.0000000), wk = 0.0022727 k( 171) = ( 0.0046948 0.0046948 0.0000000), wk = 0.0022727 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 174) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0022727 k( 175) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0022727 k( 176) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0022727 k( 177) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0022727 k( 178) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0022727 k( 179) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0022727 k( 180) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0022727 k( 181) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0022727 k( 182) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0022727 k( 183) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0022727 k( 184) = ( 0.0000000 0.0000000 0.1774193), wk = 0.0022727 k( 185) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0022727 k( 186) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0022727 k( 187) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0022727 k( 188) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0022727 k( 189) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0022727 k( 190) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0022727 k( 191) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0022727 k( 192) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0022727 k( 193) = ( 0.0000000 0.0000000 0.3225806), wk = 0.0022727 k( 194) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0022727 k( 195) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0022727 k( 196) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0022727 k( 197) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0022727 k( 198) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0022727 k( 199) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0022727 k( 200) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0022727 k( 201) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0022727 k( 202) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0022727 k( 203) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0022727 k( 204) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 205) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 206) = ( 0.0080645 -0.0000000 0.5000000), wk = 0.0022727 k( 207) = ( 0.0161290 -0.0000000 0.5000000), wk = 0.0022727 k( 208) = ( 0.0241936 -0.0000000 0.5000000), wk = 0.0022727 k( 209) = ( 0.0322581 -0.0000000 0.5000000), wk = 0.0022727 k( 210) = ( 0.0403226 -0.0000000 0.5000000), wk = 0.0022727 k( 211) = ( 0.0483871 -0.0000000 0.5000000), wk = 0.0022727 k( 212) = ( 0.0564516 -0.0000000 0.5000000), wk = 0.0022727 k( 213) = ( 0.0645161 -0.0000000 0.5000000), wk = 0.0022727 k( 214) = ( 0.0725806 -0.0000000 0.5000000), wk = 0.0022727 k( 215) = ( 0.0806452 -0.0000000 0.5000000), wk = 0.0022727 k( 216) = ( 0.0887097 -0.0000000 0.5000000), wk = 0.0022727 k( 217) = ( 0.0967742 -0.0000000 0.5000000), wk = 0.0022727 k( 218) = ( 0.1048387 -0.0000000 0.5000000), wk = 0.0022727 k( 219) = ( 0.1129032 -0.0000000 0.5000000), wk = 0.0022727 k( 220) = ( 0.1209677 0.0000000 0.5000000), wk = 0.0022727 k( 221) = ( 0.1290323 -0.0000000 0.5000000), wk = 0.0022727 k( 222) = ( 0.1370968 -0.0000000 0.5000000), wk = 0.0022727 k( 223) = ( 0.1451613 -0.0000000 0.5000000), wk = 0.0022727 k( 224) = ( 0.1532258 -0.0000000 0.5000000), wk = 0.0022727 k( 225) = ( 0.1612903 -0.0000000 0.5000000), wk = 0.0022727 k( 226) = ( 0.1693548 -0.0000000 0.5000000), wk = 0.0022727 k( 227) = ( 0.1774194 -0.0000000 0.5000000), wk = 0.0022727 k( 228) = ( 0.1854839 -0.0000000 0.5000000), wk = 0.0022727 k( 229) = ( 0.1935484 -0.0000000 0.5000000), wk = 0.0022727 k( 230) = ( 0.2016129 -0.0000000 0.5000000), wk = 0.0022727 k( 231) = ( 0.2096774 -0.0000000 0.5000000), wk = 0.0022727 k( 232) = ( 0.2177419 0.0000000 0.5000000), wk = 0.0022727 k( 233) = ( 0.2258064 -0.0000000 0.5000000), wk = 0.0022727 k( 234) = ( 0.2338710 -0.0000000 0.5000000), wk = 0.0022727 k( 235) = ( 0.2419355 0.0000000 0.5000000), wk = 0.0022727 k( 236) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0022727 k( 237) = ( 0.2580645 -0.0000000 0.5000000), wk = 0.0022727 k( 238) = ( 0.2661290 -0.0000000 0.5000000), wk = 0.0022727 k( 239) = ( 0.2741936 -0.0000000 0.5000000), wk = 0.0022727 k( 240) = ( 0.2822581 -0.0000000 0.5000000), wk = 0.0022727 k( 241) = ( 0.2903226 -0.0000000 0.5000000), wk = 0.0022727 k( 242) = ( 0.2983871 -0.0000000 0.5000000), wk = 0.0022727 k( 243) = ( 0.3064516 -0.0000000 0.5000000), wk = 0.0022727 k( 244) = ( 0.3145161 -0.0000000 0.5000000), wk = 0.0022727 k( 245) = ( 0.3225807 -0.0000000 0.5000000), wk = 0.0022727 k( 246) = ( 0.3306452 -0.0000000 0.5000000), wk = 0.0022727 k( 247) = ( 0.3387097 -0.0000000 0.5000000), wk = 0.0022727 k( 248) = ( 0.3467742 -0.0000000 0.5000000), wk = 0.0022727 k( 249) = ( 0.3548387 -0.0000000 0.5000000), wk = 0.0022727 k( 250) = ( 0.3629032 -0.0000000 0.5000000), wk = 0.0022727 k( 251) = ( 0.3709677 -0.0000000 0.5000000), wk = 0.0022727 k( 252) = ( 0.3790323 -0.0000000 0.5000000), wk = 0.0022727 k( 253) = ( 0.3870968 -0.0000000 0.5000000), wk = 0.0022727 k( 254) = ( 0.3951613 -0.0000000 0.5000000), wk = 0.0022727 k( 255) = ( 0.4032258 -0.0000000 0.5000000), wk = 0.0022727 k( 256) = ( 0.4112903 -0.0000000 0.5000000), wk = 0.0022727 k( 257) = ( 0.4193548 -0.0000000 0.5000000), wk = 0.0022727 k( 258) = ( 0.4274193 -0.0000000 0.5000000), wk = 0.0022727 k( 259) = ( 0.4354839 -0.0000000 0.5000000), wk = 0.0022727 k( 260) = ( 0.4435484 -0.0000000 0.5000000), wk = 0.0022727 k( 261) = ( 0.4516129 -0.0000000 0.5000000), wk = 0.0022727 k( 262) = ( 0.4596774 0.0000000 0.5000000), wk = 0.0022727 k( 263) = ( 0.4677419 -0.0000000 0.5000000), wk = 0.0022727 k( 264) = ( 0.4758064 0.0000000 0.5000000), wk = 0.0022727 k( 265) = ( 0.4838710 -0.0000000 0.5000000), wk = 0.0022727 k( 266) = ( 0.4919355 0.0000000 0.5000000), wk = 0.0022727 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 269) = ( 0.4953704 0.0092593 0.5000000), wk = 0.0022727 k( 270) = ( 0.4907407 0.0185185 0.5000000), wk = 0.0022727 k( 271) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0022727 k( 272) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0022727 k( 273) = ( 0.4768519 0.0462963 0.5000000), wk = 0.0022727 k( 274) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0022727 k( 275) = ( 0.4675926 0.0648148 0.5000000), wk = 0.0022727 k( 276) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0022727 k( 277) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0022727 k( 278) = ( 0.4537037 0.0925926 0.5000000), wk = 0.0022727 k( 279) = ( 0.4490741 0.1018518 0.5000000), wk = 0.0022727 k( 280) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0022727 k( 281) = ( 0.4398148 0.1203704 0.5000000), wk = 0.0022727 k( 282) = ( 0.4351852 0.1296296 0.5000000), wk = 0.0022727 k( 283) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0022727 k( 284) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0022727 k( 285) = ( 0.4212963 0.1574074 0.5000000), wk = 0.0022727 k( 286) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0022727 k( 287) = ( 0.4120370 0.1759259 0.5000000), wk = 0.0022727 k( 288) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0022727 k( 289) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0022727 k( 290) = ( 0.3981481 0.2037037 0.5000000), wk = 0.0022727 k( 291) = ( 0.3935185 0.2129630 0.5000000), wk = 0.0022727 k( 292) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0022727 k( 293) = ( 0.3842593 0.2314815 0.5000000), wk = 0.0022727 k( 294) = ( 0.3796296 0.2407407 0.5000000), wk = 0.0022727 k( 295) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0022727 k( 296) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0022727 k( 297) = ( 0.3657407 0.2685185 0.5000000), wk = 0.0022727 k( 298) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0022727 k( 299) = ( 0.3564815 0.2870370 0.5000000), wk = 0.0022727 k( 300) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0022727 k( 301) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0022727 k( 302) = ( 0.3425926 0.3148148 0.5000000), wk = 0.0022727 k( 303) = ( 0.3379630 0.3240741 0.5000000), wk = 0.0022727 k( 304) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 k( 305) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 k( 306) = ( 0.3286385 0.3286385 0.5000000), wk = 0.0022727 k( 307) = ( 0.3239437 0.3239437 0.5000000), wk = 0.0022727 k( 308) = ( 0.3192488 0.3192488 0.5000000), wk = 0.0022727 k( 309) = ( 0.3145540 0.3145540 0.5000000), wk = 0.0022727 k( 310) = ( 0.3098592 0.3098591 0.5000000), wk = 0.0022727 k( 311) = ( 0.3051643 0.3051643 0.5000000), wk = 0.0022727 k( 312) = ( 0.3004695 0.3004695 0.5000000), wk = 0.0022727 k( 313) = ( 0.2957746 0.2957746 0.5000000), wk = 0.0022727 k( 314) = ( 0.2910798 0.2910798 0.5000000), wk = 0.0022727 k( 315) = ( 0.2863850 0.2863850 0.5000000), wk = 0.0022727 k( 316) = ( 0.2816901 0.2816901 0.5000000), wk = 0.0022727 k( 317) = ( 0.2769953 0.2769953 0.5000000), wk = 0.0022727 k( 318) = ( 0.2723005 0.2723005 0.5000000), wk = 0.0022727 k( 319) = ( 0.2676056 0.2676056 0.5000000), wk = 0.0022727 k( 320) = ( 0.2629108 0.2629108 0.5000000), wk = 0.0022727 k( 321) = ( 0.2582160 0.2582160 0.5000000), wk = 0.0022727 k( 322) = ( 0.2535211 0.2535211 0.5000000), wk = 0.0022727 k( 323) = ( 0.2488263 0.2488263 0.5000000), wk = 0.0022727 k( 324) = ( 0.2441315 0.2441315 0.5000000), wk = 0.0022727 k( 325) = ( 0.2394366 0.2394366 0.5000000), wk = 0.0022727 k( 326) = ( 0.2347418 0.2347418 0.5000000), wk = 0.0022727 k( 327) = ( 0.2300470 0.2300470 0.5000000), wk = 0.0022727 k( 328) = ( 0.2253521 0.2253521 0.5000000), wk = 0.0022727 k( 329) = ( 0.2206573 0.2206573 0.5000000), wk = 0.0022727 k( 330) = ( 0.2159624 0.2159624 0.5000000), wk = 0.0022727 k( 331) = ( 0.2112676 0.2112676 0.5000000), wk = 0.0022727 k( 332) = ( 0.2065728 0.2065728 0.5000000), wk = 0.0022727 k( 333) = ( 0.2018779 0.2018779 0.5000000), wk = 0.0022727 k( 334) = ( 0.1971831 0.1971831 0.5000000), wk = 0.0022727 k( 335) = ( 0.1924883 0.1924883 0.5000000), wk = 0.0022727 k( 336) = ( 0.1877934 0.1877934 0.5000000), wk = 0.0022727 k( 337) = ( 0.1830986 0.1830986 0.5000000), wk = 0.0022727 k( 338) = ( 0.1784038 0.1784038 0.5000000), wk = 0.0022727 k( 339) = ( 0.1737089 0.1737089 0.5000000), wk = 0.0022727 k( 340) = ( 0.1690141 0.1690141 0.5000000), wk = 0.0022727 k( 341) = ( 0.1643193 0.1643193 0.5000000), wk = 0.0022727 k( 342) = ( 0.1596244 0.1596244 0.5000000), wk = 0.0022727 k( 343) = ( 0.1549296 0.1549296 0.5000000), wk = 0.0022727 k( 344) = ( 0.1502347 0.1502347 0.5000000), wk = 0.0022727 k( 345) = ( 0.1455399 0.1455399 0.5000000), wk = 0.0022727 k( 346) = ( 0.1408451 0.1408451 0.5000000), wk = 0.0022727 k( 347) = ( 0.1361502 0.1361502 0.5000000), wk = 0.0022727 k( 348) = ( 0.1314554 0.1314554 0.5000000), wk = 0.0022727 k( 349) = ( 0.1267606 0.1267606 0.5000000), wk = 0.0022727 k( 350) = ( 0.1220657 0.1220657 0.5000000), wk = 0.0022727 k( 351) = ( 0.1173709 0.1173709 0.5000000), wk = 0.0022727 k( 352) = ( 0.1126761 0.1126761 0.5000000), wk = 0.0022727 k( 353) = ( 0.1079812 0.1079812 0.5000000), wk = 0.0022727 k( 354) = ( 0.1032864 0.1032864 0.5000000), wk = 0.0022727 k( 355) = ( 0.0985916 0.0985916 0.5000000), wk = 0.0022727 k( 356) = ( 0.0938967 0.0938967 0.5000000), wk = 0.0022727 k( 357) = ( 0.0892019 0.0892019 0.5000000), wk = 0.0022727 k( 358) = ( 0.0845070 0.0845070 0.5000000), wk = 0.0022727 k( 359) = ( 0.0798122 0.0798122 0.5000000), wk = 0.0022727 k( 360) = ( 0.0751174 0.0751174 0.5000000), wk = 0.0022727 k( 361) = ( 0.0704225 0.0704225 0.5000000), wk = 0.0022727 k( 362) = ( 0.0657277 0.0657277 0.5000000), wk = 0.0022727 k( 363) = ( 0.0610329 0.0610329 0.5000000), wk = 0.0022727 k( 364) = ( 0.0563380 0.0563380 0.5000000), wk = 0.0022727 k( 365) = ( 0.0516432 0.0516432 0.5000000), wk = 0.0022727 k( 366) = ( 0.0469484 0.0469484 0.5000000), wk = 0.0022727 k( 367) = ( 0.0422535 0.0422535 0.5000000), wk = 0.0022727 k( 368) = ( 0.0375587 0.0375587 0.5000000), wk = 0.0022727 k( 369) = ( 0.0328639 0.0328638 0.5000000), wk = 0.0022727 k( 370) = ( 0.0281690 0.0281690 0.5000000), wk = 0.0022727 k( 371) = ( 0.0234742 0.0234742 0.5000000), wk = 0.0022727 k( 372) = ( 0.0187793 0.0187793 0.5000000), wk = 0.0022727 k( 373) = ( 0.0140845 0.0140845 0.5000000), wk = 0.0022727 k( 374) = ( 0.0093897 0.0093897 0.5000000), wk = 0.0022727 k( 375) = ( 0.0046948 0.0046948 0.5000000), wk = 0.0022727 k( 376) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 377) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 378) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0022727 k( 379) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0022727 k( 380) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0022727 k( 381) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0022727 k( 382) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0022727 k( 383) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0022727 k( 384) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0022727 k( 385) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0022727 k( 386) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0022727 k( 387) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0022727 k( 388) = ( 0.5000000 0.0000000 0.3225806), wk = 0.0022727 k( 389) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0022727 k( 390) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0022727 k( 391) = ( 0.5000000 0.0000000 0.2741935), wk = 0.0022727 k( 392) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0022727 k( 393) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0022727 k( 394) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0022727 k( 395) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0022727 k( 396) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0022727 k( 397) = ( 0.5000000 0.0000000 0.1774193), wk = 0.0022727 k( 398) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0022727 k( 399) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0022727 k( 400) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0022727 k( 401) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0022727 k( 402) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0022727 k( 403) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0022727 k( 404) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0022727 k( 405) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0022727 k( 406) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0022727 k( 407) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0022727 k( 408) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022727 k( 409) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 410) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0022727 k( 411) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0022727 k( 412) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0022727 k( 413) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0022727 k( 414) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0022727 k( 415) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0022727 k( 416) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0022727 k( 417) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0022727 k( 418) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0022727 k( 419) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0022727 k( 420) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0022727 k( 421) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0022727 k( 422) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0022727 k( 423) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0022727 k( 424) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0022727 k( 425) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0022727 k( 426) = ( 0.3333333 0.3333333 0.2741935), wk = 0.0022727 k( 427) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0022727 k( 428) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0022727 k( 429) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0022727 k( 430) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0022727 k( 431) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0022727 k( 432) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0022727 k( 433) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0022727 k( 434) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0022727 k( 435) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0022727 k( 436) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0022727 k( 437) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0022727 k( 438) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0022727 k( 439) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0022727 k( 440) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 Dense grid: 112609 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 25483 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 170, 36) NL pseudopotentials 0.09 Mb ( 85, 70) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3133) G-vector shells 0.01 Mb ( 1451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 170, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 70, 2, 36) The potential is recalculated from file : ./MgxBeNx2.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 3.9 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.2 secs Computing kpt #: 23 total cpu time spent up to now is 6.4 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 7.0 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.4 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 8.0 secs Computing kpt #: 31 total cpu time spent up to now is 8.2 secs Computing kpt #: 32 total cpu time spent up to now is 8.4 secs Computing kpt #: 33 total cpu time spent up to now is 8.6 secs Computing kpt #: 34 total cpu time spent up to now is 8.8 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.2 secs Computing kpt #: 37 total cpu time spent up to now is 9.4 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.8 secs Computing kpt #: 40 total cpu time spent up to now is 10.0 secs Computing kpt #: 41 total cpu time spent up to now is 10.2 secs Computing kpt #: 42 total cpu time spent up to now is 10.4 secs Computing kpt #: 43 total cpu time spent up to now is 10.6 secs Computing kpt #: 44 total cpu time spent up to now is 10.8 secs Computing kpt #: 45 total cpu time spent up to now is 11.0 secs Computing kpt #: 46 total cpu time spent up to now is 11.2 secs Computing kpt #: 47 total cpu time spent up to now is 11.4 secs Computing kpt #: 48 total cpu time spent up to now is 11.6 secs Computing kpt #: 49 total cpu time spent up to now is 11.8 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.2 secs Computing kpt #: 52 total cpu time spent up to now is 12.5 secs Computing kpt #: 53 total cpu time spent up to now is 12.7 secs Computing kpt #: 54 total cpu time spent up to now is 12.9 secs Computing kpt #: 55 total cpu time spent up to now is 13.1 secs Computing kpt #: 56 total cpu time spent up to now is 13.3 secs Computing kpt #: 57 total cpu time spent up to now is 13.5 secs Computing kpt #: 58 total cpu time spent up to now is 13.8 secs Computing kpt #: 59 total cpu time spent up to now is 14.0 secs Computing kpt #: 60 total cpu time spent up to now is 14.2 secs Computing kpt #: 61 total cpu time spent up to now is 14.4 secs Computing kpt #: 62 total cpu time spent up to now is 14.6 secs Computing kpt #: 63 total cpu time spent up to now is 14.8 secs Computing kpt #: 64 total cpu time spent up to now is 15.0 secs Computing kpt #: 65 total cpu time spent up to now is 15.2 secs Computing kpt #: 66 total cpu time spent up to now is 15.4 secs Computing kpt #: 67 total cpu time spent up to now is 15.7 secs Computing kpt #: 68 total cpu time spent up to now is 15.9 secs Computing kpt #: 69 total cpu time spent up to now is 16.1 secs Computing kpt #: 70 total cpu time spent up to now is 16.3 secs Computing kpt #: 71 total cpu time spent up to now is 16.5 secs Computing kpt #: 72 total cpu time spent up to now is 16.7 secs Computing kpt #: 73 total cpu time spent up to now is 16.9 secs Computing kpt #: 74 total cpu time spent up to now is 17.1 secs Computing kpt #: 75 total cpu time spent up to now is 17.3 secs Computing kpt #: 76 total cpu time spent up to now is 17.5 secs Computing kpt #: 77 total cpu time spent up to now is 17.7 secs Computing kpt #: 78 total cpu time spent up to now is 17.9 secs Computing kpt #: 79 total cpu time spent up to now is 18.2 secs Computing kpt #: 80 total cpu time spent up to now is 18.4 secs Computing kpt #: 81 total cpu time spent up to now is 18.6 secs Computing kpt #: 82 total cpu time spent up to now is 18.8 secs Computing kpt #: 83 total cpu time spent up to now is 19.0 secs Computing kpt #: 84 total cpu time spent up to now is 19.2 secs Computing kpt #: 85 total cpu time spent up to now is 19.3 secs Computing kpt #: 86 total cpu time spent up to now is 19.5 secs Computing kpt #: 87 total cpu time spent up to now is 19.7 secs Computing kpt #: 88 total cpu time spent up to now is 19.9 secs Computing kpt #: 89 total cpu time spent up to now is 20.1 secs Computing kpt #: 90 total cpu time spent up to now is 20.3 secs Computing kpt #: 91 total cpu time spent up to now is 20.5 secs Computing kpt #: 92 total cpu time spent up to now is 20.7 secs Computing kpt #: 93 total cpu time spent up to now is 20.9 secs Computing kpt #: 94 total cpu time spent up to now is 21.1 secs Computing kpt #: 95 total cpu time spent up to now is 21.3 secs Computing kpt #: 96 total cpu time spent up to now is 21.5 secs Computing kpt #: 97 total cpu time spent up to now is 21.7 secs Computing kpt #: 98 total cpu time spent up to now is 21.8 secs Computing kpt #: 99 total cpu time spent up to now is 22.0 secs Computing kpt #: 100 total cpu time spent up to now is 22.2 secs Computing kpt #: 101 total cpu time spent up to now is 22.4 secs Computing kpt #: 102 total cpu time spent up to now is 22.6 secs Computing kpt #: 103 total cpu time spent up to now is 22.8 secs Computing kpt #: 104 total cpu time spent up to now is 23.0 secs Computing kpt #: 105 total cpu time spent up to now is 23.2 secs Computing kpt #: 106 total cpu time spent up to now is 23.3 secs Computing kpt #: 107 total cpu time spent up to now is 23.5 secs Computing kpt #: 108 total cpu time spent up to now is 23.7 secs Computing kpt #: 109 total cpu time spent up to now is 23.9 secs Computing kpt #: 110 total cpu time spent up to now is 24.1 secs Computing kpt #: 111 total cpu time spent up to now is 24.3 secs Computing kpt #: 112 total cpu time spent up to now is 24.5 secs Computing kpt #: 113 total cpu time spent up to now is 24.7 secs Computing kpt #: 114 total cpu time spent up to now is 24.8 secs Computing kpt #: 115 total cpu time spent up to now is 25.0 secs Computing kpt #: 116 total cpu time spent up to now is 25.2 secs Computing kpt #: 117 total cpu time spent up to now is 25.4 secs Computing kpt #: 118 total cpu time spent up to now is 25.6 secs Computing kpt #: 119 total cpu time spent up to now is 25.8 secs Computing kpt #: 120 total cpu time spent up to now is 26.0 secs Computing kpt #: 121 total cpu time spent up to now is 26.1 secs Computing kpt #: 122 total cpu time spent up to now is 26.3 secs Computing kpt #: 123 total cpu time spent up to now is 26.5 secs Computing kpt #: 124 total cpu time spent up to now is 26.7 secs Computing kpt #: 125 total cpu time spent up to now is 26.9 secs Computing kpt #: 126 total cpu time spent up to now is 27.1 secs Computing kpt #: 127 total cpu time spent up to now is 27.3 secs Computing kpt #: 128 total cpu time spent up to now is 27.5 secs Computing kpt #: 129 total cpu time spent up to now is 27.6 secs Computing kpt #: 130 total cpu time spent up to now is 27.8 secs Computing kpt #: 131 total cpu time spent up to now is 28.0 secs Computing kpt #: 132 total cpu time spent up to now is 28.2 secs Computing kpt #: 133 total cpu time spent up to now is 28.4 secs Computing kpt #: 134 total cpu time spent up to now is 28.6 secs Computing kpt #: 135 total cpu time spent up to now is 28.8 secs Computing kpt #: 136 total cpu time spent up to now is 29.0 secs Computing kpt #: 137 total cpu time spent up to now is 29.3 secs Computing kpt #: 138 total cpu time spent up to now is 29.5 secs Computing kpt #: 139 total cpu time spent up to now is 29.7 secs Computing kpt #: 140 total cpu time spent up to now is 29.9 secs Computing kpt #: 141 total cpu time spent up to now is 30.1 secs Computing kpt #: 142 total cpu time spent up to now is 30.3 secs Computing kpt #: 143 total cpu time spent up to now is 30.5 secs Computing kpt #: 144 total cpu time spent up to now is 30.8 secs Computing kpt #: 145 total cpu time spent up to now is 31.0 secs Computing kpt #: 146 total cpu time spent up to now is 31.2 secs Computing kpt #: 147 total cpu time spent up to now is 31.4 secs Computing kpt #: 148 total cpu time spent up to now is 31.6 secs Computing kpt #: 149 total cpu time spent up to now is 31.8 secs Computing kpt #: 150 total cpu time spent up to now is 32.1 secs Computing kpt #: 151 total cpu time spent up to now is 32.3 secs Computing kpt #: 152 total cpu time spent up to now is 32.5 secs Computing kpt #: 153 total cpu time spent up to now is 32.7 secs Computing kpt #: 154 total cpu time spent up to now is 32.9 secs Computing kpt #: 155 total cpu time spent up to now is 33.1 secs Computing kpt #: 156 total cpu time spent up to now is 33.4 secs Computing kpt #: 157 total cpu time spent up to now is 33.6 secs Computing kpt #: 158 total cpu time spent up to now is 33.8 secs Computing kpt #: 159 total cpu time spent up to now is 34.0 secs Computing kpt #: 160 total cpu time spent up to now is 34.2 secs Computing kpt #: 161 total cpu time spent up to now is 34.4 secs Computing kpt #: 162 total cpu time spent up to now is 34.6 secs Computing kpt #: 163 total cpu time spent up to now is 34.8 secs Computing kpt #: 164 total cpu time spent up to now is 35.0 secs Computing kpt #: 165 total cpu time spent up to now is 35.2 secs Computing kpt #: 166 total cpu time spent up to now is 35.5 secs Computing kpt #: 167 total cpu time spent up to now is 35.7 secs Computing kpt #: 168 total cpu time spent up to now is 35.9 secs Computing kpt #: 169 total cpu time spent up to now is 36.2 secs Computing kpt #: 170 total cpu time spent up to now is 36.4 secs Computing kpt #: 171 total cpu time spent up to now is 36.8 secs Computing kpt #: 172 total cpu time spent up to now is 37.0 secs Computing kpt #: 173 total cpu time spent up to now is 37.4 secs Computing kpt #: 174 total cpu time spent up to now is 37.6 secs Computing kpt #: 175 total cpu time spent up to now is 38.0 secs Computing kpt #: 176 total cpu time spent up to now is 38.2 secs Computing kpt #: 177 total cpu time spent up to now is 38.5 secs Computing kpt #: 178 total cpu time spent up to now is 38.7 secs Computing kpt #: 179 total cpu time spent up to now is 39.0 secs Computing kpt #: 180 total cpu time spent up to now is 39.2 secs Computing kpt #: 181 total cpu time spent up to now is 39.4 secs Computing kpt #: 182 total cpu time spent up to now is 39.7 secs Computing kpt #: 183 total cpu time spent up to now is 39.9 secs Computing kpt #: 184 total cpu time spent up to now is 40.2 secs Computing kpt #: 185 total cpu time spent up to now is 40.4 secs Computing kpt #: 186 total cpu time spent up to now is 40.7 secs Computing kpt #: 187 total cpu time spent up to now is 40.9 secs Computing kpt #: 188 total cpu time spent up to now is 41.1 secs Computing kpt #: 189 total cpu time spent up to now is 41.4 secs Computing kpt #: 190 total cpu time spent up to now is 41.7 secs Computing kpt #: 191 total cpu time spent up to now is 41.9 secs Computing kpt #: 192 total cpu time spent up to now is 42.2 secs Computing kpt #: 193 total cpu time spent up to now is 42.4 secs Computing kpt #: 194 total cpu time spent up to now is 42.7 secs Computing kpt #: 195 total cpu time spent up to now is 42.9 secs Computing kpt #: 196 total cpu time spent up to now is 43.2 secs Computing kpt #: 197 total cpu time spent up to now is 43.5 secs Computing kpt #: 198 total cpu time spent up to now is 43.8 secs Computing kpt #: 199 total cpu time spent up to now is 44.0 secs Computing kpt #: 200 total cpu time spent up to now is 44.3 secs Computing kpt #: 201 total cpu time spent up to now is 44.5 secs Computing kpt #: 202 total cpu time spent up to now is 44.8 secs Computing kpt #: 203 total cpu time spent up to now is 45.0 secs Computing kpt #: 204 total cpu time spent up to now is 45.2 secs Computing kpt #: 205 total cpu time spent up to now is 45.5 secs Computing kpt #: 206 total cpu time spent up to now is 45.7 secs Computing kpt #: 207 total cpu time spent up to now is 46.0 secs Computing kpt #: 208 total cpu time spent up to now is 46.2 secs Computing kpt #: 209 total cpu time spent up to now is 46.5 secs Computing kpt #: 210 total cpu time spent up to now is 46.7 secs Computing kpt #: 211 total cpu time spent up to now is 47.0 secs Computing kpt #: 212 total cpu time spent up to now is 47.2 secs Computing kpt #: 213 total cpu time spent up to now is 47.5 secs Computing kpt #: 214 total cpu time spent up to now is 47.7 secs Computing kpt #: 215 total cpu time spent up to now is 47.9 secs Computing kpt #: 216 total cpu time spent up to now is 48.1 secs Computing kpt #: 217 total cpu time spent up to now is 48.4 secs Computing kpt #: 218 total cpu time spent up to now is 48.6 secs Computing kpt #: 219 total cpu time spent up to now is 48.8 secs Computing kpt #: 220 total cpu time spent up to now is 49.0 secs Computing kpt #: 221 total cpu time spent up to now is 49.3 secs Computing kpt #: 222 total cpu time spent up to now is 49.5 secs Computing kpt #: 223 total cpu time spent up to now is 49.7 secs Computing kpt #: 224 total cpu time spent up to now is 49.9 secs Computing kpt #: 225 total cpu time spent up to now is 50.1 secs Computing kpt #: 226 total cpu time spent up to now is 50.3 secs Computing kpt #: 227 total cpu time spent up to now is 50.6 secs Computing kpt #: 228 total cpu time spent up to now is 50.8 secs Computing kpt #: 229 total cpu time spent up to now is 51.0 secs Computing kpt #: 230 total cpu time spent up to now is 51.2 secs Computing kpt #: 231 total cpu time spent up to now is 51.4 secs Computing kpt #: 232 total cpu time spent up to now is 51.6 secs Computing kpt #: 233 total cpu time spent up to now is 51.8 secs Computing kpt #: 234 total cpu time spent up to now is 52.1 secs Computing kpt #: 235 total cpu time spent up to now is 52.3 secs Computing kpt #: 236 total cpu time spent up to now is 52.5 secs Computing kpt #: 237 total cpu time spent up to now is 52.7 secs Computing kpt #: 238 total cpu time spent up to now is 52.9 secs Computing kpt #: 239 total cpu time spent up to now is 53.1 secs Computing kpt #: 240 total cpu time spent up to now is 53.3 secs Computing kpt #: 241 total cpu time spent up to now is 53.5 secs Computing kpt #: 242 total cpu time spent up to now is 53.7 secs Computing kpt #: 243 total cpu time spent up to now is 53.9 secs Computing kpt #: 244 total cpu time spent up to now is 54.1 secs Computing kpt #: 245 total cpu time spent up to now is 54.3 secs Computing kpt #: 246 total cpu time spent up to now is 54.5 secs Computing kpt #: 247 total cpu time spent up to now is 54.7 secs Computing kpt #: 248 total cpu time spent up to now is 54.9 secs Computing kpt #: 249 total cpu time spent up to now is 55.1 secs Computing kpt #: 250 total cpu time spent up to now is 55.3 secs Computing kpt #: 251 total cpu time spent up to now is 55.5 secs Computing kpt #: 252 total cpu time spent up to now is 55.7 secs Computing kpt #: 253 total cpu time spent up to now is 55.9 secs Computing kpt #: 254 total cpu time spent up to now is 56.1 secs Computing kpt #: 255 total cpu time spent up to now is 56.3 secs Computing kpt #: 256 total cpu time spent up to now is 56.5 secs Computing kpt #: 257 total cpu time spent up to now is 56.7 secs Computing kpt #: 258 total cpu time spent up to now is 56.9 secs Computing kpt #: 259 total cpu time spent up to now is 57.1 secs Computing kpt #: 260 total cpu time spent up to now is 57.3 secs Computing kpt #: 261 total cpu time spent up to now is 57.5 secs Computing kpt #: 262 total cpu time spent up to now is 57.6 secs Computing kpt #: 263 total cpu time spent up to now is 57.8 secs Computing kpt #: 264 total cpu time spent up to now is 58.0 secs Computing kpt #: 265 total cpu time spent up to now is 58.2 secs Computing kpt #: 266 total cpu time spent up to now is 58.4 secs Computing kpt #: 267 total cpu time spent up to now is 58.6 secs Computing kpt #: 268 total cpu time spent up to now is 58.8 secs Computing kpt #: 269 total cpu time spent up to now is 59.0 secs Computing kpt #: 270 total cpu time spent up to now is 59.2 secs Computing kpt #: 271 total cpu time spent up to now is 59.4 secs Computing kpt #: 272 total cpu time spent up to now is 59.6 secs Computing kpt #: 273 total cpu time spent up to now is 59.8 secs Computing kpt #: 274 total cpu time spent up to now is 60.0 secs Computing kpt #: 275 total cpu time spent up to now is 60.2 secs Computing kpt #: 276 total cpu time spent up to now is 60.4 secs Computing kpt #: 277 total cpu time spent up to now is 60.6 secs Computing kpt #: 278 total cpu time spent up to now is 60.8 secs Computing kpt #: 279 total cpu time spent up to now is 61.0 secs Computing kpt #: 280 total cpu time spent up to now is 61.2 secs Computing kpt #: 281 total cpu time spent up to now is 61.4 secs Computing kpt #: 282 total cpu time spent up to now is 61.6 secs Computing kpt #: 283 total cpu time spent up to now is 61.8 secs Computing kpt #: 284 total cpu time spent up to now is 61.9 secs Computing kpt #: 285 total cpu time spent up to now is 62.1 secs Computing kpt #: 286 total cpu time spent up to now is 62.3 secs Computing kpt #: 287 total cpu time spent up to now is 62.5 secs Computing kpt #: 288 total cpu time spent up to now is 62.7 secs Computing kpt #: 289 total cpu time spent up to now is 62.8 secs Computing kpt #: 290 total cpu time spent up to now is 63.0 secs Computing kpt #: 291 total cpu time spent up to now is 63.2 secs Computing kpt #: 292 total cpu time spent up to now is 63.4 secs Computing kpt #: 293 total cpu time spent up to now is 63.5 secs Computing kpt #: 294 total cpu time spent up to now is 63.7 secs Computing kpt #: 295 total cpu time spent up to now is 63.9 secs Computing kpt #: 296 total cpu time spent up to now is 64.1 secs Computing kpt #: 297 total cpu time spent up to now is 64.3 secs Computing kpt #: 298 total cpu time spent up to now is 64.4 secs Computing kpt #: 299 total cpu time spent up to now is 64.6 secs Computing kpt #: 300 total cpu time spent up to now is 64.8 secs Computing kpt #: 301 total cpu time spent up to now is 64.9 secs Computing kpt #: 302 total cpu time spent up to now is 65.1 secs Computing kpt #: 303 total cpu time spent up to now is 65.3 secs Computing kpt #: 304 total cpu time spent up to now is 65.4 secs Computing kpt #: 305 total cpu time spent up to now is 65.6 secs Computing kpt #: 306 total cpu time spent up to now is 65.8 secs Computing kpt #: 307 total cpu time spent up to now is 66.0 secs Computing kpt #: 308 total cpu time spent up to now is 66.1 secs Computing kpt #: 309 total cpu time spent up to now is 66.3 secs Computing kpt #: 310 total cpu time spent up to now is 66.5 secs Computing kpt #: 311 total cpu time spent up to now is 66.7 secs Computing kpt #: 312 total cpu time spent up to now is 66.8 secs Computing kpt #: 313 total cpu time spent up to now is 67.0 secs Computing kpt #: 314 total cpu time spent up to now is 67.2 secs Computing kpt #: 315 total cpu time spent up to now is 67.4 secs Computing kpt #: 316 total cpu time spent up to now is 67.6 secs Computing kpt #: 317 total cpu time spent up to now is 67.8 secs Computing kpt #: 318 total cpu time spent up to now is 67.9 secs Computing kpt #: 319 total cpu time spent up to now is 68.1 secs Computing kpt #: 320 total cpu time spent up to now is 68.4 secs Computing kpt #: 321 total cpu time spent up to now is 68.6 secs Computing kpt #: 322 total cpu time spent up to now is 68.8 secs Computing kpt #: 323 total cpu time spent up to now is 69.0 secs Computing kpt #: 324 total cpu time spent up to now is 69.2 secs Computing kpt #: 325 total cpu time spent up to now is 69.4 secs Computing kpt #: 326 total cpu time spent up to now is 69.6 secs Computing kpt #: 327 total cpu time spent up to now is 69.8 secs Computing kpt #: 328 total cpu time spent up to now is 70.0 secs Computing kpt #: 329 total cpu time spent up to now is 70.3 secs Computing kpt #: 330 total cpu time spent up to now is 70.5 secs Computing kpt #: 331 total cpu time spent up to now is 70.7 secs Computing kpt #: 332 total cpu time spent up to now is 70.9 secs Computing kpt #: 333 total cpu time spent up to now is 71.1 secs Computing kpt #: 334 total cpu time spent up to now is 71.4 secs Computing kpt #: 335 total cpu time spent up to now is 71.6 secs Computing kpt #: 336 total cpu time spent up to now is 71.8 secs Computing kpt #: 337 total cpu time spent up to now is 72.0 secs Computing kpt #: 338 total cpu time spent up to now is 72.2 secs Computing kpt #: 339 total cpu time spent up to now is 72.5 secs Computing kpt #: 340 total cpu time spent up to now is 72.7 secs Computing kpt #: 341 total cpu time spent up to now is 72.9 secs Computing kpt #: 342 total cpu time spent up to now is 73.1 secs Computing kpt #: 343 total cpu time spent up to now is 73.3 secs Computing kpt #: 344 total cpu time spent up to now is 73.6 secs Computing kpt #: 345 total cpu time spent up to now is 73.8 secs Computing kpt #: 346 total cpu time spent up to now is 74.0 secs Computing kpt #: 347 total cpu time spent up to now is 74.2 secs Computing kpt #: 348 total cpu time spent up to now is 74.4 secs Computing kpt #: 349 total cpu time spent up to now is 74.6 secs Computing kpt #: 350 total cpu time spent up to now is 74.8 secs Computing kpt #: 351 total cpu time spent up to now is 75.0 secs Computing kpt #: 352 total cpu time spent up to now is 75.2 secs Computing kpt #: 353 total cpu time spent up to now is 75.4 secs Computing kpt #: 354 total cpu time spent up to now is 75.6 secs Computing kpt #: 355 total cpu time spent up to now is 75.8 secs Computing kpt #: 356 total cpu time spent up to now is 76.0 secs Computing kpt #: 357 total cpu time spent up to now is 76.3 secs Computing kpt #: 358 total cpu time spent up to now is 76.5 secs Computing kpt #: 359 total cpu time spent up to now is 76.7 secs Computing kpt #: 360 total cpu time spent up to now is 76.9 secs Computing kpt #: 361 total cpu time spent up to now is 77.1 secs Computing kpt #: 362 total cpu time spent up to now is 77.3 secs Computing kpt #: 363 total cpu time spent up to now is 77.6 secs Computing kpt #: 364 total cpu time spent up to now is 77.8 secs Computing kpt #: 365 total cpu time spent up to now is 78.0 secs Computing kpt #: 366 total cpu time spent up to now is 78.3 secs Computing kpt #: 367 total cpu time spent up to now is 78.5 secs Computing kpt #: 368 total cpu time spent up to now is 78.8 secs Computing kpt #: 369 total cpu time spent up to now is 79.0 secs Computing kpt #: 370 total cpu time spent up to now is 79.3 secs Computing kpt #: 371 total cpu time spent up to now is 79.5 secs Computing kpt #: 372 total cpu time spent up to now is 79.7 secs Computing kpt #: 373 total cpu time spent up to now is 80.0 secs Computing kpt #: 374 total cpu time spent up to now is 80.2 secs Computing kpt #: 375 total cpu time spent up to now is 80.5 secs Computing kpt #: 376 total cpu time spent up to now is 80.7 secs Computing kpt #: 377 total cpu time spent up to now is 80.9 secs Computing kpt #: 378 total cpu time spent up to now is 81.1 secs Computing kpt #: 379 total cpu time spent up to now is 81.3 secs Computing kpt #: 380 total cpu time spent up to now is 81.5 secs Computing kpt #: 381 total cpu time spent up to now is 81.7 secs Computing kpt #: 382 total cpu time spent up to now is 81.9 secs Computing kpt #: 383 total cpu time spent up to now is 82.1 secs Computing kpt #: 384 total cpu time spent up to now is 82.3 secs Computing kpt #: 385 total cpu time spent up to now is 82.5 secs Computing kpt #: 386 total cpu time spent up to now is 82.7 secs Computing kpt #: 387 total cpu time spent up to now is 82.9 secs Computing kpt #: 388 total cpu time spent up to now is 83.1 secs Computing kpt #: 389 total cpu time spent up to now is 83.3 secs Computing kpt #: 390 total cpu time spent up to now is 83.6 secs Computing kpt #: 391 total cpu time spent up to now is 83.8 secs Computing kpt #: 392 total cpu time spent up to now is 84.0 secs Computing kpt #: 393 total cpu time spent up to now is 84.2 secs Computing kpt #: 394 total cpu time spent up to now is 84.4 secs Computing kpt #: 395 total cpu time spent up to now is 84.7 secs Computing kpt #: 396 total cpu time spent up to now is 84.9 secs Computing kpt #: 397 total cpu time spent up to now is 85.1 secs Computing kpt #: 398 total cpu time spent up to now is 85.3 secs Computing kpt #: 399 total cpu time spent up to now is 85.5 secs Computing kpt #: 400 total cpu time spent up to now is 85.8 secs Computing kpt #: 401 total cpu time spent up to now is 86.0 secs Computing kpt #: 402 total cpu time spent up to now is 86.2 secs Computing kpt #: 403 total cpu time spent up to now is 86.4 secs Computing kpt #: 404 total cpu time spent up to now is 86.7 secs Computing kpt #: 405 total cpu time spent up to now is 86.9 secs Computing kpt #: 406 total cpu time spent up to now is 87.1 secs Computing kpt #: 407 total cpu time spent up to now is 87.3 secs Computing kpt #: 408 total cpu time spent up to now is 87.5 secs Computing kpt #: 409 total cpu time spent up to now is 87.7 secs Computing kpt #: 410 total cpu time spent up to now is 87.9 secs Computing kpt #: 411 total cpu time spent up to now is 88.1 secs Computing kpt #: 412 total cpu time spent up to now is 88.3 secs Computing kpt #: 413 total cpu time spent up to now is 88.5 secs Computing kpt #: 414 total cpu time spent up to now is 88.7 secs Computing kpt #: 415 total cpu time spent up to now is 88.8 secs Computing kpt #: 416 total cpu time spent up to now is 89.0 secs Computing kpt #: 417 total cpu time spent up to now is 89.2 secs Computing kpt #: 418 total cpu time spent up to now is 89.4 secs Computing kpt #: 419 total cpu time spent up to now is 89.6 secs Computing kpt #: 420 total cpu time spent up to now is 89.7 secs Computing kpt #: 421 total cpu time spent up to now is 89.9 secs Computing kpt #: 422 total cpu time spent up to now is 90.1 secs Computing kpt #: 423 total cpu time spent up to now is 90.3 secs Computing kpt #: 424 total cpu time spent up to now is 90.5 secs Computing kpt #: 425 total cpu time spent up to now is 90.6 secs Computing kpt #: 426 total cpu time spent up to now is 90.8 secs Computing kpt #: 427 total cpu time spent up to now is 91.0 secs Computing kpt #: 428 total cpu time spent up to now is 91.1 secs Computing kpt #: 429 total cpu time spent up to now is 91.3 secs Computing kpt #: 430 total cpu time spent up to now is 91.5 secs Computing kpt #: 431 total cpu time spent up to now is 91.7 secs Computing kpt #: 432 total cpu time spent up to now is 91.8 secs Computing kpt #: 433 total cpu time spent up to now is 92.0 secs Computing kpt #: 434 total cpu time spent up to now is 92.2 secs Computing kpt #: 435 total cpu time spent up to now is 92.3 secs Computing kpt #: 436 total cpu time spent up to now is 92.5 secs Computing kpt #: 437 total cpu time spent up to now is 92.7 secs Computing kpt #: 438 total cpu time spent up to now is 92.9 secs Computing kpt #: 439 total cpu time spent up to now is 93.0 secs Computing kpt #: 440 total cpu time spent up to now is 93.2 secs ethr = 3.57E-08, avg # of iterations = 17.7 total cpu time spent up to now is 93.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3129 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4557 -31.4557 -6.7165 -6.7165 -4.6208 -4.6208 2.1052 2.1052 7.8783 7.8783 7.8886 7.8886 8.7345 8.7345 9.2322 9.2322 9.2451 9.2451 14.1940 14.1940 16.4862 16.4862 18.3165 18.3165 19.0599 19.0599 k = 0.0081 0.0047-0.0000 ( 3131 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.7157 -6.7157 -4.6203 -4.6203 2.1063 2.1063 7.8743 7.8743 7.8853 7.8853 8.7357 8.7357 9.2292 9.2292 9.2427 9.2427 14.1971 14.1971 16.4877 16.4877 18.3138 18.3138 19.0613 19.0613 k = 0.0161 0.0093-0.0000 ( 3139 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4559 -31.4559 -6.7131 -6.7131 -4.6188 -4.6188 2.1095 2.1095 7.8597 7.8597 7.8782 7.8782 8.7392 8.7392 9.2174 9.2174 9.2379 9.2379 14.2063 14.2063 16.4921 16.4921 18.3058 18.3058 19.0635 19.0635 k = 0.0242 0.0140-0.0000 ( 3143 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8039 -64.8039 -31.7465 -31.7465 -31.4614 -31.4614 -31.4560 -31.4560 -6.7088 -6.7088 -4.6162 -4.6162 2.1149 2.1149 7.8334 7.8334 7.8691 7.8691 8.7445 8.7445 9.1949 9.1949 9.2329 9.2329 14.2216 14.2216 16.4993 16.4993 18.2923 18.2923 19.0667 19.0667 k = 0.0323 0.0186-0.0000 ( 3143 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7466 -31.7466 -31.4615 -31.4615 -31.4562 -31.4562 -6.7028 -6.7028 -4.6126 -4.6126 2.1224 2.1224 7.7967 7.7967 7.8572 7.8572 8.7512 8.7512 9.1628 9.1628 9.2271 9.2271 14.2426 14.2426 16.5091 16.5091 18.2734 18.2734 19.0720 19.0720 k = 0.0403 0.0233-0.0000 ( 3149 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7467 -31.7467 -31.4615 -31.4615 -31.4564 -31.4564 -6.6952 -6.6952 -4.6080 -4.6080 2.1321 2.1321 7.7507 7.7507 7.8422 7.8422 8.7584 8.7584 9.1218 9.1218 9.2201 9.2201 14.2691 14.2691 16.5211 16.5211 18.2491 18.2491 19.0800 19.0800 k = 0.0484 0.0279-0.0000 ( 3149 PWs) bands (ev): -89.1338 -89.1338 -89.1094 -89.1094 -64.8038 -64.8038 -31.7469 -31.7469 -31.4616 -31.4616 -31.4567 -31.4567 -6.6858 -6.6858 -4.6024 -4.6024 2.1439 2.1439 7.6962 7.6962 7.8243 7.8243 8.7655 8.7655 9.0726 9.0726 9.2116 9.2116 14.3007 14.3007 16.5351 16.5351 18.2199 18.2199 19.0913 19.0913 k = 0.0565 0.0326-0.0000 ( 3149 PWs) bands (ev): -89.1337 -89.1337 -89.1094 -89.1094 -64.8038 -64.8038 -31.7470 -31.7470 -31.4616 -31.4616 -31.4570 -31.4570 -6.6747 -6.6747 -4.5959 -4.5959 2.1579 2.1579 7.6341 7.6341 7.8034 7.8034 8.7718 8.7718 9.0159 9.0159 9.2016 9.2016 14.3370 14.3370 16.5505 16.5505 18.1863 18.1863 19.1059 19.1059 k = 0.0645 0.0372-0.0000 ( 3153 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7473 -31.7473 -31.4618 -31.4618 -31.4574 -31.4574 -6.6620 -6.6620 -4.5883 -4.5883 2.1740 2.1740 7.5650 7.5650 7.7797 7.7797 8.7763 8.7763 8.9529 8.9529 9.1902 9.1902 14.3775 14.3775 16.5666 16.5666 18.1493 18.1493 19.1236 19.1236 k = 0.0726 0.0419-0.0000 ( 3150 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7475 -31.7475 -31.4619 -31.4619 -31.4577 -31.4577 -6.6475 -6.6475 -4.5798 -4.5798 2.1922 2.1922 7.4896 7.4896 7.7534 7.7534 8.7767 8.7767 8.8859 8.8859 9.1773 9.1773 14.4217 14.4217 16.5827 16.5827 18.1099 18.1099 19.1439 19.1439 k = 0.0806 0.0466-0.0000 ( 3156 PWs) bands (ev): -89.1335 -89.1335 -89.1096 -89.1096 -64.8036 -64.8036 -31.7478 -31.7478 -31.4620 -31.4620 -31.4581 -31.4581 -6.6314 -6.6314 -4.5704 -4.5704 2.2125 2.2125 7.4085 7.4085 7.7245 7.7245 8.7613 8.7613 8.8269 8.8269 9.1629 9.1629 14.4693 14.4693 16.5979 16.5979 18.0696 18.0696 19.1656 19.1656 k = 0.0887 0.0512-0.0000 ( 3160 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8035 -64.8035 -31.7481 -31.7481 -31.4623 -31.4623 -31.4585 -31.4585 -6.6137 -6.6137 -4.5600 -4.5600 2.2350 2.2350 7.3220 7.3220 7.6933 7.6933 8.7023 8.7023 8.8042 8.8042 9.1471 9.1471 14.5199 14.5199 16.6111 16.6111 18.0300 18.0300 19.1878 19.1878 k = 0.0968 0.0559-0.0000 ( 3164 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8034 -64.8034 -31.7484 -31.7484 -31.4625 -31.4625 -31.4589 -31.4589 -6.5943 -6.5943 -4.5488 -4.5488 2.2595 2.2595 7.2307 7.2307 7.6599 7.6599 8.6197 8.6197 8.7981 8.7981 9.1298 9.1298 14.5729 14.5729 16.6210 16.6210 17.9926 17.9926 19.2092 19.2092 k = 0.1048 0.0605-0.0000 ( 3172 PWs) bands (ev): -89.1333 -89.1333 -89.1098 -89.1098 -64.8033 -64.8033 -31.7487 -31.7487 -31.4629 -31.4629 -31.4592 -31.4592 -6.5733 -6.5733 -4.5366 -4.5366 2.2861 2.2861 7.1350 7.1350 7.6245 7.6245 8.5292 8.5292 8.7935 8.7935 9.1112 9.1112 14.6280 14.6280 16.6262 16.6262 17.9593 17.9593 19.2286 19.2286 k = 0.1129 0.0652-0.0000 ( 3168 PWs) bands (ev): -89.1332 -89.1332 -89.1099 -89.1099 -64.8032 -64.8032 -31.7491 -31.7491 -31.4634 -31.4634 -31.4595 -31.4595 -6.5507 -6.5507 -4.5237 -4.5237 2.3148 2.3148 7.0353 7.0353 7.5873 7.5873 8.4336 8.4336 8.7877 8.7877 9.0912 9.0912 14.6849 14.6849 16.6254 16.6254 17.9319 17.9319 19.2451 19.2451 k = 0.1210 0.0698-0.0000 ( 3168 PWs) bands (ev): -89.1331 -89.1331 -89.1100 -89.1100 -64.8031 -64.8031 -31.7495 -31.7495 -31.4639 -31.4639 -31.4597 -31.4597 -6.5265 -6.5265 -4.5099 -4.5099 2.3455 2.3455 6.9319 6.9319 7.5484 7.5484 8.3341 8.3341 8.7801 8.7801 9.0700 9.0700 14.7432 14.7432 16.6172 16.6172 17.9118 17.9118 19.2580 19.2580 k = 0.1290 0.0745-0.0000 ( 3168 PWs) bands (ev): -89.1329 -89.1329 -89.1101 -89.1101 -64.8030 -64.8030 -31.7499 -31.7499 -31.4645 -31.4645 -31.4599 -31.4599 -6.5007 -6.5007 -4.4954 -4.4954 2.3782 2.3782 6.8252 6.8252 7.5080 7.5080 8.2314 8.2314 8.7704 8.7704 9.0476 9.0476 14.8027 14.8027 16.6005 16.6005 17.9004 17.9004 19.2670 19.2670 k = 0.1371 0.0792-0.0000 ( 3172 PWs) bands (ev): -89.1328 -89.1328 -89.1102 -89.1102 -64.8029 -64.8029 -31.7503 -31.7503 -31.4652 -31.4652 -31.4601 -31.4601 -6.4734 -6.4734 -4.4801 -4.4801 2.4130 2.4130 6.7156 6.7156 7.4664 7.4664 8.1259 8.1259 8.7587 8.7587 9.0239 9.0239 14.8630 14.8630 16.5749 16.5749 17.8986 17.8986 19.2720 19.2720 k = 0.1452 0.0838-0.0000 ( 3176 PWs) bands (ev): -89.1327 -89.1327 -89.1103 -89.1103 -64.8028 -64.8028 -31.7508 -31.7508 -31.4660 -31.4660 -31.4602 -31.4602 -6.4445 -6.4445 -4.4641 -4.4641 2.4497 2.4497 6.6033 6.6033 7.4236 7.4236 8.0182 8.0182 8.7448 8.7448 8.9993 8.9993 14.9240 14.9240 16.5400 16.5400 17.9065 17.9065 19.2732 19.2732 k = 0.1532 0.0885-0.0000 ( 3180 PWs) bands (ev): -89.1326 -89.1326 -89.1104 -89.1104 -64.8027 -64.8027 -31.7513 -31.7513 -31.4668 -31.4668 -31.4603 -31.4603 -6.4141 -6.4141 -4.4475 -4.4475 2.4885 2.4885 6.4887 6.4887 7.3798 7.3798 7.9085 7.9085 8.7286 8.7286 8.9736 8.9736 14.9854 14.9854 16.4963 16.4963 17.9240 17.9240 19.2709 19.2709 k = 0.1613 0.0931-0.0000 ( 3184 PWs) bands (ev): -89.1324 -89.1324 -89.1105 -89.1105 -64.8025 -64.8025 -31.7518 -31.7518 -31.4677 -31.4677 -31.4604 -31.4604 -6.3823 -6.3823 -4.4303 -4.4303 2.5291 2.5291 6.3722 6.3722 7.3351 7.3351 7.7972 7.7972 8.7103 8.7103 8.9469 8.9469 15.0470 15.0470 16.4446 16.4446 17.9504 17.9504 19.2653 19.2653 k = 0.1694 0.0978-0.0000 ( 3178 PWs) bands (ev): -89.1323 -89.1323 -89.1107 -89.1107 -64.8024 -64.8024 -31.7523 -31.7523 -31.4686 -31.4686 -31.4605 -31.4605 -6.3489 -6.3489 -4.4126 -4.4126 2.5717 2.5717 6.2540 6.2540 7.2899 7.2899 7.6846 7.6846 8.6899 8.6899 8.9195 8.9195 15.1086 15.1086 16.3859 16.3859 17.9847 17.9847 19.2568 19.2568 k = 0.1774 0.1024-0.0000 ( 3182 PWs) bands (ev): -89.1321 -89.1321 -89.1108 -89.1108 -64.8022 -64.8022 -31.7528 -31.7528 -31.4696 -31.4696 -31.4605 -31.4605 -6.3142 -6.3142 -4.3943 -4.3943 2.6162 2.6162 6.1344 6.1344 7.2441 7.2441 7.5711 7.5711 8.6672 8.6672 8.8913 8.8913 15.1699 15.1699 16.3212 16.3212 18.0261 18.0261 19.2456 19.2456 k = 0.1855 0.1071-0.0000 ( 3174 PWs) bands (ev): -89.1320 -89.1320 -89.1109 -89.1109 -64.8021 -64.8021 -31.7533 -31.7533 -31.4705 -31.4705 -31.4606 -31.4606 -6.2781 -6.2781 -4.3756 -4.3756 2.6626 2.6626 6.0138 6.0138 7.1979 7.1979 7.4569 7.4569 8.6424 8.6424 8.8624 8.8624 15.2307 15.2307 16.2518 16.2518 18.0734 18.0734 19.2322 19.2322 k = 0.1935 0.1117-0.0000 ( 3178 PWs) bands (ev): -89.1318 -89.1318 -89.1111 -89.1111 -64.8020 -64.8020 -31.7539 -31.7539 -31.4715 -31.4715 -31.4606 -31.4606 -6.2406 -6.2406 -4.3565 -4.3565 2.7108 2.7108 5.8923 5.8923 7.1515 7.1515 7.3422 7.3422 8.6155 8.6155 8.8330 8.8330 15.2908 15.2908 16.1788 16.1788 18.1257 18.1257 19.2170 19.2170 k = 0.2016 0.1164-0.0000 ( 3178 PWs) bands (ev): -89.1316 -89.1316 -89.1112 -89.1112 -64.8018 -64.8018 -31.7545 -31.7545 -31.4726 -31.4726 -31.4606 -31.4606 -6.2017 -6.2017 -4.3371 -4.3371 2.7608 2.7608 5.7704 5.7704 7.1050 7.1050 7.2272 7.2272 8.5864 8.5864 8.8031 8.8031 15.3495 15.3495 16.1034 16.1034 18.1821 18.1821 19.2003 19.2003 k = 0.2097 0.1211-0.0000 ( 3178 PWs) bands (ev): -89.1315 -89.1315 -89.1114 -89.1114 -64.8017 -64.8017 -31.7551 -31.7551 -31.4736 -31.4736 -31.4607 -31.4607 -6.1616 -6.1616 -4.3175 -4.3175 2.8125 2.8125 5.6482 5.6482 7.0585 7.0585 7.1124 7.1124 8.5553 8.5553 8.7728 8.7728 15.4064 15.4064 16.0268 16.0268 18.2417 18.2417 19.1825 19.1825 k = 0.2177 0.1257-0.0000 ( 3182 PWs) bands (ev): -89.1313 -89.1313 -89.1115 -89.1115 -64.8015 -64.8015 -31.7557 -31.7557 -31.4747 -31.4747 -31.4607 -31.4607 -6.1203 -6.1203 -4.2977 -4.2977 2.8660 2.8660 5.5261 5.5261 6.9967 6.9967 7.0131 7.0131 8.5221 8.5221 8.7422 8.7422 15.4599 15.4599 15.9511 15.9511 18.3038 18.3038 19.1640 19.1640 k = 0.2258 0.1304-0.0000 ( 3178 PWs) bands (ev): -89.1311 -89.1311 -89.1117 -89.1117 -64.8013 -64.8013 -31.7563 -31.7563 -31.4757 -31.4757 -31.4607 -31.4607 -6.0777 -6.0777 -4.2777 -4.2777 2.9211 2.9211 5.4043 5.4043 6.8830 6.8830 6.9664 6.9664 8.4868 8.4868 8.7114 8.7114 15.5073 15.5073 15.8794 15.8794 18.3678 18.3678 19.1452 19.1452 k = 0.2339 0.1350-0.0000 ( 3178 PWs) bands (ev): -89.1309 -89.1309 -89.1118 -89.1118 -64.8012 -64.8012 -31.7569 -31.7569 -31.4768 -31.4768 -31.4607 -31.4607 -6.0340 -6.0340 -4.2578 -4.2578 2.9779 2.9779 5.2830 5.2830 6.7693 6.7693 6.9207 6.9207 8.4494 8.4494 8.6806 8.6806 15.5413 15.5413 15.8193 15.8193 18.4328 18.4328 19.1266 19.1266 k = 0.2419 0.1397-0.0000 ( 3184 PWs) bands (ev): -89.1307 -89.1307 -89.1120 -89.1120 -64.8010 -64.8010 -31.7575 -31.7575 -31.4779 -31.4779 -31.4608 -31.4608 -5.9891 -5.9891 -4.2379 -4.2379 3.0363 3.0363 5.1626 5.1626 6.6563 6.6563 6.8754 6.8754 8.4100 8.4100 8.6497 8.6497 15.5467 15.5467 15.7865 15.7865 18.4981 18.4981 19.1085 19.1085 k = 0.2500 0.1443-0.0000 ( 3182 PWs) bands (ev): -89.1305 -89.1305 -89.1122 -89.1122 -64.8009 -64.8009 -31.7582 -31.7582 -31.4789 -31.4789 -31.4608 -31.4608 -5.9432 -5.9432 -4.2182 -4.2182 3.0962 3.0962 5.0432 5.0432 6.5443 6.5443 6.8308 6.8308 8.3687 8.3687 8.6189 8.6189 15.5124 15.5124 15.7923 15.7923 18.5629 18.5629 19.0914 19.0914 k = 0.2581 0.1490-0.0000 ( 3186 PWs) bands (ev): -89.1303 -89.1303 -89.1124 -89.1124 -64.8007 -64.8007 -31.7588 -31.7588 -31.4800 -31.4800 -31.4608 -31.4608 -5.8964 -5.8964 -4.1988 -4.1988 3.1576 3.1576 4.9251 4.9251 6.4335 6.4335 6.7867 6.7867 8.3253 8.3253 8.5882 8.5882 15.4515 15.4515 15.8236 15.8236 18.6261 18.6261 19.0758 19.0758 k = 0.2661 0.1536-0.0000 ( 3186 PWs) bands (ev): -89.1301 -89.1301 -89.1125 -89.1125 -64.8006 -64.8006 -31.7595 -31.7595 -31.4811 -31.4811 -31.4608 -31.4608 -5.8485 -5.8485 -4.1796 -4.1796 3.2203 3.2203 4.8085 4.8085 6.3240 6.3240 6.7435 6.7435 8.2799 8.2799 8.5578 8.5578 15.3796 15.3796 15.8652 15.8652 18.6864 18.6864 19.0625 19.0625 k = 0.2742 0.1583-0.0000 ( 3182 PWs) bands (ev): -89.1299 -89.1299 -89.1127 -89.1127 -64.8004 -64.8004 -31.7601 -31.7601 -31.4821 -31.4821 -31.4608 -31.4608 -5.7998 -5.7998 -4.1610 -4.1610 3.2844 3.2844 4.6937 4.6937 6.2161 6.2161 6.7010 6.7010 8.2327 8.2327 8.5277 8.5277 15.3036 15.3036 15.9102 15.9102 18.7419 18.7419 19.0524 19.0524 k = 0.2823 0.1630-0.0000 ( 3182 PWs) bands (ev): -89.1297 -89.1297 -89.1129 -89.1129 -64.8002 -64.8002 -31.7607 -31.7607 -31.4832 -31.4832 -31.4608 -31.4608 -5.7503 -5.7503 -4.1428 -4.1428 3.3497 3.3497 4.5809 4.5809 6.1098 6.1098 6.6595 6.6595 8.1835 8.1835 8.4980 8.4980 15.2264 15.2264 15.9558 15.9558 18.7896 18.7896 19.0472 19.0472 k = 0.2903 0.1676-0.0000 ( 3180 PWs) bands (ev): -89.1295 -89.1295 -89.1131 -89.1131 -64.8001 -64.8001 -31.7614 -31.7614 -31.4842 -31.4842 -31.4608 -31.4608 -5.7001 -5.7001 -4.1253 -4.1253 3.4162 3.4162 4.4702 4.4702 6.0054 6.0054 6.6189 6.6189 8.1325 8.1325 8.4687 8.4687 15.1493 15.1493 16.0009 16.0009 18.8256 18.8256 19.0493 19.0493 k = 0.2984 0.1723-0.0000 ( 3190 PWs) bands (ev): -89.1293 -89.1293 -89.1133 -89.1133 -64.7999 -64.7999 -31.7620 -31.7620 -31.4853 -31.4853 -31.4608 -31.4608 -5.6492 -5.6492 -4.1086 -4.1086 3.4838 3.4838 4.3619 4.3619 5.9031 5.9031 6.5793 6.5793 8.0796 8.0796 8.4400 8.4400 15.0732 15.0732 16.0445 16.0445 18.8462 18.8462 19.0607 19.0607 k = 0.3065 0.1769-0.0000 ( 3190 PWs) bands (ev): -89.1291 -89.1291 -89.1135 -89.1135 -64.7998 -64.7998 -31.7626 -31.7626 -31.4862 -31.4862 -31.4608 -31.4608 -5.5977 -5.5977 -4.0928 -4.0928 3.5522 3.5522 4.2563 4.2563 5.8031 5.8031 6.5409 6.5409 8.0251 8.0251 8.4119 8.4119 14.9985 14.9985 16.0864 16.0864 18.8507 18.8507 19.0802 19.0802 k = 0.3145 0.1816-0.0000 ( 3202 PWs) bands (ev): -89.1289 -89.1289 -89.1137 -89.1137 -64.7996 -64.7996 -31.7633 -31.7633 -31.4873 -31.4873 -31.4608 -31.4608 -5.5458 -5.5458 -4.0779 -4.0779 3.6215 3.6215 4.1534 4.1534 5.7056 5.7056 6.5036 6.5036 7.9688 7.9688 8.3845 8.3845 14.9255 14.9255 16.1262 16.1262 18.8417 18.8417 19.1041 19.1041 k = 0.3226 0.1862-0.0000 ( 3198 PWs) bands (ev): -89.1287 -89.1287 -89.1139 -89.1139 -64.7995 -64.7995 -31.7639 -31.7639 -31.4882 -31.4882 -31.4608 -31.4608 -5.4934 -5.4934 -4.0640 -4.0640 3.6913 3.6913 4.0536 4.0536 5.6108 5.6108 6.4675 6.4675 7.9109 7.9109 8.3578 8.3578 14.8547 14.8547 16.1637 16.1637 18.8226 18.8226 19.1291 19.1291 k = 0.3306 0.1909-0.0000 ( 3202 PWs) bands (ev): -89.1284 -89.1284 -89.1141 -89.1141 -64.7994 -64.7994 -31.7645 -31.7645 -31.4891 -31.4891 -31.4608 -31.4608 -5.4408 -5.4408 -4.0514 -4.0514 3.7616 3.7616 3.9570 3.9570 5.5189 5.5189 6.4327 6.4327 7.8516 7.8516 8.3320 8.3320 14.7861 14.7861 16.1988 16.1988 18.7959 18.7959 19.1542 19.1542 k = 0.3387 0.1956-0.0000 ( 3202 PWs) bands (ev): -89.1282 -89.1282 -89.1143 -89.1143 -64.7992 -64.7992 -31.7651 -31.7651 -31.4900 -31.4900 -31.4608 -31.4608 -5.3879 -5.3879 -4.0400 -4.0400 3.8307 3.8307 3.8651 3.8651 5.4303 5.4303 6.3993 6.3993 7.7908 7.7908 8.3069 8.3069 14.7199 14.7199 16.2313 16.2313 18.7635 18.7635 19.1798 19.1798 k = 0.3468 0.2002-0.0000 ( 3202 PWs) bands (ev): -89.1280 -89.1280 -89.1145 -89.1145 -64.7991 -64.7991 -31.7657 -31.7657 -31.4909 -31.4909 -31.4608 -31.4608 -5.3350 -5.3350 -4.0301 -4.0301 3.7730 3.7730 3.9035 3.9035 5.3452 5.3452 6.3672 6.3672 7.7288 7.7288 8.2828 8.2828 14.6564 14.6564 16.2613 16.2613 18.7271 18.7271 19.2070 19.2070 k = 0.3548 0.2049-0.0000 ( 3206 PWs) bands (ev): -89.1278 -89.1278 -89.1147 -89.1147 -64.7990 -64.7990 -31.7662 -31.7662 -31.4918 -31.4918 -31.4608 -31.4608 -5.2822 -5.2822 -4.0216 -4.0216 3.6871 3.6871 3.9735 3.9735 5.2639 5.2639 6.3365 6.3365 7.6656 7.6656 8.2596 8.2596 14.5957 14.5957 16.2887 16.2887 18.6880 18.6880 19.2369 19.2369 k = 0.3629 0.2095-0.0000 ( 3204 PWs) bands (ev): -89.1276 -89.1276 -89.1149 -89.1149 -64.7988 -64.7988 -31.7668 -31.7668 -31.4925 -31.4925 -31.4608 -31.4608 -5.2295 -5.2295 -4.0147 -4.0147 3.6049 3.6049 4.0428 4.0428 5.1870 5.1870 6.3072 6.3072 7.6016 7.6016 8.2374 8.2374 14.5378 14.5378 16.3135 16.3135 18.6476 18.6476 19.2701 19.2701 k = 0.3710 0.2142-0.0000 ( 3206 PWs) bands (ev): -89.1274 -89.1274 -89.1151 -89.1151 -64.7987 -64.7987 -31.7673 -31.7673 -31.4933 -31.4933 -31.4608 -31.4608 -5.1772 -5.1772 -4.0094 -4.0094 3.5267 3.5267 4.1107 4.1107 5.1151 5.1151 6.2794 6.2794 7.5368 7.5368 8.2163 8.2163 14.4829 14.4829 16.3359 16.3359 18.6067 18.6067 19.3070 19.3070 k = 0.3790 0.2188-0.0000 ( 3204 PWs) bands (ev): -89.1272 -89.1272 -89.1153 -89.1153 -64.7986 -64.7986 -31.7678 -31.7678 -31.4940 -31.4940 -31.4607 -31.4607 -5.1254 -5.1254 -4.0058 -4.0058 3.4525 3.4525 4.1763 4.1763 5.0488 5.0488 6.2532 6.2532 7.4714 7.4714 8.1962 8.1962 14.4310 14.4310 16.3558 16.3558 18.5663 18.5663 19.3475 19.3475 k = 0.3871 0.2235-0.0000 ( 3208 PWs) bands (ev): -89.1270 -89.1270 -89.1154 -89.1154 -64.7985 -64.7985 -31.7683 -31.7683 -31.4947 -31.4947 -31.4607 -31.4607 -5.0743 -5.0743 -4.0039 -4.0039 3.3826 3.3826 4.2386 4.2386 4.9892 4.9892 6.2285 6.2285 7.4059 7.4059 8.1773 8.1773 14.3823 14.3823 16.3735 16.3735 18.5269 18.5269 19.3916 19.3916 k = 0.3952 0.2281-0.0000 ( 3208 PWs) bands (ev): -89.1268 -89.1268 -89.1156 -89.1156 -64.7984 -64.7984 -31.7687 -31.7687 -31.4954 -31.4954 -31.4607 -31.4607 -5.0240 -5.0240 -4.0038 -4.0038 3.3171 3.3171 4.2957 4.2957 4.9380 4.9380 6.2054 6.2054 7.3404 7.3404 8.1595 8.1595 14.3367 14.3367 16.3890 16.3890 18.4890 18.4890 19.4391 19.4391 k = 0.4032 0.2328-0.0000 ( 3206 PWs) bands (ev): -89.1266 -89.1266 -89.1158 -89.1158 -64.7983 -64.7983 -31.7691 -31.7691 -31.4960 -31.4960 -31.4607 -31.4607 -4.9748 -4.9748 -4.0054 -4.0054 3.2561 3.2561 4.3453 4.3453 4.8974 4.8974 6.1839 6.1839 7.2753 7.2753 8.1430 8.1430 14.2944 14.2944 16.4025 16.4025 18.4529 18.4529 19.4896 19.4896 k = 0.4113 0.2375-0.0000 ( 3202 PWs) bands (ev): -89.1264 -89.1264 -89.1160 -89.1160 -64.7982 -64.7982 -31.7695 -31.7695 -31.4965 -31.4965 -31.4607 -31.4607 -4.9269 -4.9269 -4.0088 -4.0088 3.1997 3.1997 4.3842 4.3842 4.8703 4.8703 6.1640 6.1640 7.2111 7.2111 8.1276 8.1276 14.2554 14.2554 16.4142 16.4142 18.4191 18.4191 19.5426 19.5426 k = 0.4194 0.2421-0.0000 ( 3204 PWs) bands (ev): -89.1262 -89.1262 -89.1161 -89.1161 -64.7982 -64.7982 -31.7699 -31.7699 -31.4970 -31.4970 -31.4607 -31.4607 -4.8806 -4.8806 -4.0137 -4.0137 3.1479 3.1479 4.4094 4.4094 4.8592 4.8592 6.1458 6.1458 7.1483 7.1483 8.1135 8.1135 14.2197 14.2197 16.4243 16.4243 18.3876 18.3876 19.5976 19.5976 k = 0.4274 0.2468-0.0000 ( 3208 PWs) bands (ev): -89.1260 -89.1260 -89.1163 -89.1163 -64.7981 -64.7981 -31.7702 -31.7702 -31.4975 -31.4975 -31.4607 -31.4607 -4.8362 -4.8362 -4.0201 -4.0201 3.1009 3.1009 4.4199 4.4199 4.8651 4.8651 6.1293 6.1293 7.0874 7.0874 8.1006 8.1006 14.1873 14.1873 16.4328 16.4328 18.3587 18.3587 19.6540 19.6540 k = 0.4355 0.2514-0.0000 ( 3208 PWs) bands (ev): -89.1259 -89.1259 -89.1164 -89.1164 -64.7980 -64.7980 -31.7705 -31.7705 -31.4979 -31.4979 -31.4607 -31.4607 -4.7940 -4.7940 -4.0278 -4.0278 3.0587 3.0587 4.4176 4.4176 4.8853 4.8853 6.1144 6.1144 7.0291 7.0291 8.0891 8.0891 14.1584 14.1584 16.4399 16.4399 18.3326 18.3326 19.7108 19.7108 k = 0.4435 0.2561-0.0000 ( 3204 PWs) bands (ev): -89.1257 -89.1257 -89.1166 -89.1166 -64.7980 -64.7980 -31.7708 -31.7708 -31.4983 -31.4983 -31.4607 -31.4607 -4.7546 -4.7546 -4.0364 -4.0364 3.0213 3.0213 4.4068 4.4068 4.9150 4.9150 6.1013 6.1013 6.9741 6.9741 8.0788 8.0788 14.1327 14.1327 16.4458 16.4458 18.3093 18.3093 19.7264 19.7264 k = 0.4516 0.2607-0.0000 ( 3196 PWs) bands (ev): -89.1256 -89.1256 -89.1167 -89.1167 -64.7979 -64.7979 -31.7710 -31.7710 -31.4986 -31.4986 -31.4607 -31.4607 -4.7183 -4.7183 -4.0458 -4.0458 2.9889 2.9889 4.3917 4.3917 4.9492 4.9492 6.0899 6.0899 6.9234 6.9234 8.0699 8.0699 14.1105 14.1105 16.4507 16.4507 18.2890 18.2890 19.7193 19.7193 k = 0.4597 0.2654-0.0000 ( 3190 PWs) bands (ev): -89.1255 -89.1255 -89.1168 -89.1168 -64.7979 -64.7979 -31.7712 -31.7712 -31.4989 -31.4989 -31.4606 -31.4606 -4.6857 -4.6857 -4.0553 -4.0553 2.9614 2.9614 4.3756 4.3756 4.9839 4.9839 6.0802 6.0802 6.8778 6.8778 8.0624 8.0624 14.0917 14.0917 16.4546 16.4546 18.2718 18.2718 19.7132 19.7132 k = 0.4677 0.2701-0.0000 ( 3194 PWs) bands (ev): -89.1254 -89.1254 -89.1169 -89.1169 -64.7978 -64.7978 -31.7713 -31.7713 -31.4991 -31.4991 -31.4606 -31.4606 -4.6576 -4.6576 -4.0645 -4.0645 2.9388 2.9388 4.3604 4.3604 5.0161 5.0161 6.0723 6.0723 6.8385 6.8385 8.0561 8.0561 14.0763 14.0763 16.4577 16.4577 18.2575 18.2575 19.7081 19.7081 k = 0.4758 0.2747-0.0000 ( 3190 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7715 -31.7715 -31.4993 -31.4993 -31.4606 -31.4606 -4.6345 -4.6345 -4.0726 -4.0726 2.9213 2.9213 4.3476 4.3476 5.0435 5.0435 6.0661 6.0661 6.8065 6.8065 8.0513 8.0513 14.0643 14.0643 16.4599 16.4599 18.2464 18.2464 19.7042 19.7042 k = 0.4839 0.2794-0.0000 ( 3194 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4994 -31.4994 -31.4606 -31.4606 -4.6174 -4.6174 -4.0791 -4.0791 2.9087 2.9087 4.3380 4.3380 5.0644 5.0644 6.0617 6.0617 6.7828 6.7828 8.0478 8.0478 14.0558 14.0558 16.4615 16.4615 18.2384 18.2384 19.7014 19.7014 k = 0.4919 0.2840-0.0000 ( 3190 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6068 -4.6068 -4.0833 -4.0833 2.9012 2.9012 4.3320 4.3320 5.0774 5.0774 6.0590 6.0590 6.7682 6.7682 8.0458 8.0458 14.0506 14.0506 16.4624 16.4624 18.2336 18.2336 19.6997 19.6997 k = 0.5000 0.2887-0.0000 ( 3182 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6032 -4.6032 -4.0848 -4.0848 2.8987 2.8987 4.3300 4.3300 5.0819 5.0819 6.0581 6.0581 6.7633 6.7633 8.0451 8.0451 14.0489 14.0489 16.4627 16.4627 18.2320 18.2320 19.6991 19.6991 k = 0.5000 0.2887-0.0000 ( 3182 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6032 -4.6032 -4.0848 -4.0848 2.8987 2.8987 4.3300 4.3300 5.0819 5.0819 6.0581 6.0581 6.7633 6.7633 8.0451 8.0451 14.0489 14.0489 16.4627 16.4627 18.2320 18.2320 19.6991 19.6991 k = 0.4954 0.2967-0.0000 ( 3194 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6027 -4.6027 -4.0845 -4.0845 2.8991 2.8991 4.3309 4.3309 5.0826 5.0826 6.0547 6.0547 6.7631 6.7631 8.0412 8.0412 14.0540 14.0540 16.4668 16.4668 18.2264 18.2264 19.6832 19.6832 k = 0.4907 0.3047-0.0000 ( 3194 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4607 -31.4607 -4.6012 -4.6012 -4.0838 -4.0838 2.9002 2.9002 4.3333 4.3333 5.0848 5.0848 6.0444 6.0444 6.7626 6.7626 8.0295 8.0295 14.0691 14.0691 16.4787 16.4787 18.2097 18.2097 19.6447 19.6447 k = 0.4861 0.3127-0.0000 ( 3188 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7716 -31.7716 -31.4995 -31.4995 -31.4607 -31.4607 -4.5987 -4.5987 -4.0826 -4.0826 2.9020 2.9020 4.3375 4.3375 5.0885 5.0885 6.0273 6.0273 6.7616 6.7616 8.0101 8.0101 14.0940 14.0940 16.4985 16.4985 18.1821 18.1821 19.5975 19.5975 k = 0.4815 0.3208-0.0000 ( 3196 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7717 -31.7717 -31.4995 -31.4995 -31.4608 -31.4608 -4.5953 -4.5953 -4.0809 -4.0809 2.9045 2.9045 4.3433 4.3433 5.0936 5.0936 6.0038 6.0038 6.7603 6.7603 7.9832 7.9832 14.1285 14.1285 16.5258 16.5258 18.1443 18.1443 19.5498 19.5498 k = 0.4769 0.3288-0.0000 ( 3204 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7717 -31.7717 -31.4996 -31.4996 -31.4609 -31.4609 -4.5909 -4.5909 -4.0787 -4.0787 2.9077 2.9077 4.3507 4.3507 5.1002 5.1002 5.9742 5.9742 6.7585 6.7585 7.9491 7.9491 14.1721 14.1721 16.5604 16.5604 18.0971 18.0971 19.5053 19.5053 k = 0.4722 0.3368-0.0000 ( 3200 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7717 -31.7717 -31.4996 -31.4996 -31.4610 -31.4610 -4.5855 -4.5855 -4.0762 -4.0762 2.9115 2.9115 4.3597 4.3597 5.1083 5.1083 5.9389 5.9389 6.7561 6.7561 7.9081 7.9081 14.2242 14.2242 16.6017 16.6017 18.0416 18.0416 19.4655 19.4655 k = 0.4676 0.3448-0.0000 ( 3200 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4612 -31.4612 -4.5792 -4.5792 -4.0732 -4.0732 2.9159 2.9159 4.3704 4.3704 5.1179 5.1179 5.8984 5.8984 6.7532 6.7532 7.8604 7.8604 14.2842 14.2842 16.6494 16.6494 17.9792 17.9792 19.4311 19.4311 k = 0.4630 0.3528-0.0000 ( 3200 PWs) bands (ev): -89.1250 -89.1250 -89.1173 -89.1173 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4613 -31.4613 -4.5719 -4.5719 -4.0699 -4.0699 2.9208 2.9208 4.3826 4.3826 5.1290 5.1290 5.8532 5.8532 6.7495 6.7495 7.8066 7.8066 14.3513 14.3513 16.7027 16.7027 17.9112 17.9112 19.4020 19.4020 k = 0.4583 0.3608-0.0000 ( 3202 PWs) bands (ev): -89.1250 -89.1250 -89.1173 -89.1173 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4615 -31.4615 -4.5637 -4.5637 -4.0662 -4.0662 2.9262 2.9262 4.3964 4.3964 5.1415 5.1415 5.8039 5.8039 6.7452 6.7452 7.7470 7.7470 14.4246 14.4246 16.7611 16.7611 17.8392 17.8392 19.3780 19.3780 k = 0.4537 0.3689-0.0000 ( 3198 PWs) bands (ev): -89.1249 -89.1249 -89.1174 -89.1174 -64.7976 -64.7976 -31.7719 -31.7719 -31.4997 -31.4997 -31.4617 -31.4617 -4.5546 -4.5546 -4.0623 -4.0623 2.9320 2.9320 4.4118 4.4118 5.1556 5.1556 5.7510 5.7510 6.7400 6.7400 7.6821 7.6821 14.5031 14.5031 16.8239 16.8239 17.7650 17.7650 19.3587 19.3587 k = 0.4491 0.3769-0.0000 ( 3202 PWs) bands (ev): -89.1248 -89.1248 -89.1175 -89.1175 -64.7976 -64.7976 -31.7719 -31.7719 -31.4997 -31.4997 -31.4619 -31.4619 -4.5446 -4.5446 -4.0581 -4.0581 2.9381 2.9381 4.4286 4.4286 5.1711 5.1711 5.6953 5.6953 6.7340 6.7340 7.6123 7.6123 14.5856 14.5856 16.8903 16.8903 17.6900 17.6900 19.3436 19.3436 k = 0.4444 0.3849-0.0000 ( 3204 PWs) bands (ev): -89.1247 -89.1247 -89.1175 -89.1175 -64.7976 -64.7976 -31.7720 -31.7720 -31.4997 -31.4997 -31.4621 -31.4621 -4.5338 -4.5338 -4.0538 -4.0538 2.9445 2.9445 4.4470 4.4470 5.1881 5.1881 5.6373 5.6373 6.7270 6.7270 7.5382 7.5382 14.6710 14.6710 16.9596 16.9596 17.6160 17.6160 19.3323 19.3323 k = 0.4398 0.3929-0.0000 ( 3200 PWs) bands (ev): -89.1247 -89.1247 -89.1176 -89.1176 -64.7976 -64.7976 -31.7720 -31.7720 -31.4998 -31.4998 -31.4623 -31.4623 -4.5221 -4.5221 -4.0493 -4.0493 2.9509 2.9509 4.4668 4.4668 5.2066 5.2066 5.5776 5.5776 6.7189 6.7189 7.4602 7.4602 14.7578 14.7578 17.0311 17.0311 17.5446 17.5446 19.3245 19.3245 k = 0.4352 0.4009-0.0000 ( 3200 PWs) bands (ev): -89.1246 -89.1246 -89.1177 -89.1177 -64.7975 -64.7975 -31.7720 -31.7720 -31.4998 -31.4998 -31.4625 -31.4625 -4.5096 -4.5096 -4.0448 -4.0448 2.9573 2.9573 4.4879 4.4879 5.2266 5.2266 5.5170 5.5170 6.7097 6.7097 7.3788 7.3788 14.8446 14.8446 17.1040 17.1040 17.4774 17.4774 19.3199 19.3199 k = 0.4306 0.4090-0.0000 ( 3200 PWs) bands (ev): -89.1245 -89.1245 -89.1178 -89.1178 -64.7975 -64.7975 -31.7721 -31.7721 -31.4998 -31.4998 -31.4628 -31.4628 -4.4963 -4.4963 -4.0403 -4.0403 2.9637 2.9637 4.5105 4.5105 5.2482 5.2482 5.4560 5.4560 6.6993 6.6993 7.2945 7.2945 14.9297 14.9297 17.1774 17.1774 17.4160 17.4160 19.3184 19.3184 k = 0.4259 0.4170-0.0000 ( 3200 PWs) bands (ev): -89.1244 -89.1244 -89.1179 -89.1179 -64.7975 -64.7975 -31.7722 -31.7722 -31.4999 -31.4999 -31.4630 -31.4630 -4.4823 -4.4823 -4.0359 -4.0359 2.9697 2.9697 4.5343 4.5343 5.2712 5.2712 5.3954 5.3954 6.6876 6.6876 7.2077 7.2077 15.0113 15.0113 17.2505 17.2505 17.3622 17.3622 19.3198 19.3198 k = 0.4213 0.4250-0.0000 ( 3200 PWs) bands (ev): -89.1242 -89.1242 -89.1180 -89.1180 -64.7974 -64.7974 -31.7722 -31.7722 -31.4999 -31.4999 -31.4633 -31.4633 -4.4675 -4.4675 -4.0316 -4.0316 2.9753 2.9753 4.5593 4.5593 5.2955 5.2955 5.3358 5.3358 6.6745 6.6745 7.1189 7.1189 15.0875 15.0875 17.3170 17.3170 17.3231 17.3231 19.3241 19.3241 k = 0.4167 0.4330-0.0000 ( 3204 PWs) bands (ev): -89.1241 -89.1241 -89.1181 -89.1181 -64.7974 -64.7974 -31.7723 -31.7723 -31.5000 -31.5000 -31.4635 -31.4635 -4.4521 -4.4521 -4.0277 -4.0277 2.9804 2.9804 4.5854 4.5854 5.2768 5.2768 5.3223 5.3223 6.6599 6.6599 7.0286 7.0286 15.1566 15.1566 17.2833 17.2833 17.3932 17.3932 19.3312 19.3312 k = 0.4120 0.4410-0.0000 ( 3208 PWs) bands (ev): -89.1240 -89.1240 -89.1182 -89.1182 -64.7974 -64.7974 -31.7724 -31.7724 -31.5001 -31.5001 -31.4637 -31.4637 -4.4360 -4.4360 -4.0240 -4.0240 2.9849 2.9849 4.6126 4.6126 5.2208 5.2208 5.3497 5.3497 6.6437 6.6437 6.9373 6.9373 15.2168 15.2168 17.2611 17.2611 17.4611 17.4611 19.3414 19.3414 k = 0.4074 0.4491-0.0000 ( 3212 PWs) bands (ev): -89.1239 -89.1239 -89.1184 -89.1184 -64.7973 -64.7973 -31.7724 -31.7724 -31.5002 -31.5002 -31.4640 -31.4640 -4.4193 -4.4193 -4.0209 -4.0209 2.9885 2.9885 4.6407 4.6407 5.1672 5.1672 5.3789 5.3789 6.6258 6.6258 6.8454 6.8454 15.2667 15.2667 17.2518 17.2518 17.5259 17.5259 19.3546 19.3546 k = 0.4028 0.4571-0.0000 ( 3212 PWs) bands (ev): -89.1237 -89.1237 -89.1185 -89.1185 -64.7973 -64.7973 -31.7725 -31.7725 -31.5002 -31.5002 -31.4642 -31.4642 -4.4021 -4.4021 -4.0182 -4.0182 2.9911 2.9911 4.6696 4.6696 5.1167 5.1167 5.4096 5.4096 6.6061 6.6061 6.7533 6.7533 15.3057 15.3057 17.2556 17.2556 17.5869 17.5869 19.3711 19.3711 k = 0.3981 0.4651-0.0000 ( 3218 PWs) bands (ev): -89.1236 -89.1236 -89.1186 -89.1186 -64.7973 -64.7973 -31.7726 -31.7726 -31.5003 -31.5003 -31.4644 -31.4644 -4.3843 -4.3843 -4.0162 -4.0162 2.9927 2.9927 4.6992 4.6992 5.0699 5.0699 5.4418 5.4418 6.5845 6.5845 6.6617 6.6617 15.3334 15.3334 17.2719 17.2719 17.6435 17.6435 19.3911 19.3911 k = 0.3935 0.4731-0.0000 ( 3224 PWs) bands (ev): -89.1234 -89.1234 -89.1188 -89.1188 -64.7972 -64.7972 -31.7727 -31.7727 -31.5004 -31.5004 -31.4646 -31.4646 -4.3661 -4.3661 -4.0149 -4.0149 2.9932 2.9932 4.7291 4.7291 5.0271 5.0271 5.4756 5.4756 6.5603 6.5603 6.5715 6.5715 15.3505 15.3505 17.2997 17.2997 17.6953 17.6953 19.4146 19.4146 k = 0.3889 0.4811-0.0000 ( 3228 PWs) bands (ev): -89.1233 -89.1233 -89.1189 -89.1189 -64.7972 -64.7972 -31.7728 -31.7728 -31.5005 -31.5005 -31.4648 -31.4648 -4.3474 -4.3474 -4.0145 -4.0145 2.9925 2.9925 4.7593 4.7593 4.9888 4.9888 5.5109 5.5109 6.4808 6.4808 6.5359 6.5359 15.3581 15.3581 17.3372 17.3372 17.7418 17.7418 19.4421 19.4421 k = 0.3843 0.4891-0.0000 ( 3228 PWs) bands (ev): -89.1231 -89.1231 -89.1191 -89.1191 -64.7972 -64.7972 -31.7728 -31.7728 -31.5006 -31.5006 -31.4650 -31.4650 -4.3284 -4.3284 -4.0151 -4.0151 2.9906 2.9906 4.7894 4.7894 4.9553 4.9553 5.5478 5.5478 6.3931 6.3931 6.5082 6.5082 15.3577 15.3577 17.3821 17.3821 17.7826 17.7826 19.4735 19.4735 k = 0.3796 0.4972-0.0000 ( 3228 PWs) bands (ev): -89.1230 -89.1230 -89.1193 -89.1193 -64.7971 -64.7971 -31.7729 -31.7729 -31.5007 -31.5007 -31.4652 -31.4652 -4.3091 -4.3091 -4.0166 -4.0166 2.9876 2.9876 4.8190 4.8190 4.9268 4.9268 5.5863 5.5863 6.3079 6.3079 6.4783 6.4783 15.3510 15.3510 17.4321 17.4321 17.8176 17.8176 19.5089 19.5089 k = 0.3750 0.5052-0.0000 ( 3228 PWs) bands (ev): -89.1228 -89.1228 -89.1194 -89.1194 -64.7971 -64.7971 -31.7730 -31.7730 -31.5008 -31.5008 -31.4653 -31.4653 -4.2895 -4.2895 -4.0194 -4.0194 2.9835 2.9835 4.8476 4.8476 4.9036 4.9036 5.6262 5.6262 6.2258 6.2258 6.4463 6.4463 15.3398 15.3398 17.4849 17.4849 17.8465 17.8465 19.5482 19.5482 k = 0.3704 0.5132-0.0000 ( 3220 PWs) bands (ev): -89.1226 -89.1226 -89.1196 -89.1196 -64.7971 -64.7971 -31.7730 -31.7730 -31.5008 -31.5008 -31.4655 -31.4655 -4.2698 -4.2698 -4.0235 -4.0235 2.9786 2.9786 4.8744 4.8744 4.8861 4.8861 5.6678 5.6678 6.1477 6.1477 6.4120 6.4120 15.3257 15.3257 17.5384 17.5384 17.8693 17.8693 19.5911 19.5911 k = 0.3657 0.5212-0.0000 ( 3216 PWs) bands (ev): -89.1225 -89.1225 -89.1198 -89.1198 -64.7971 -64.7971 -31.7731 -31.7731 -31.5009 -31.5009 -31.4656 -31.4656 -4.2499 -4.2499 -4.0289 -4.0289 2.9730 2.9730 4.8727 4.8727 4.9001 4.9001 5.7108 5.7108 6.0746 6.0746 6.3753 6.3753 15.3101 15.3101 17.5908 17.5908 17.8860 17.8860 19.6372 19.6372 k = 0.3611 0.5292-0.0000 ( 3216 PWs) bands (ev): -89.1223 -89.1223 -89.1199 -89.1199 -64.7970 -64.7970 -31.7731 -31.7731 -31.5010 -31.5010 -31.4657 -31.4657 -4.2300 -4.2300 -4.0358 -4.0358 2.9670 2.9670 4.8655 4.8655 4.9217 4.9217 5.7553 5.7553 6.0075 6.0075 6.3363 6.3363 15.2942 15.2942 17.6408 17.6408 17.8967 17.8967 19.6854 19.6854 k = 0.3565 0.5373-0.0000 ( 3216 PWs) bands (ev): -89.1221 -89.1221 -89.1201 -89.1201 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.2101 -4.2101 -4.0443 -4.0443 2.9609 2.9609 4.8634 4.8634 4.9391 4.9391 5.8014 5.8014 5.9477 5.9477 6.2949 6.2949 15.2790 15.2790 17.6873 17.6873 17.9017 17.9017 19.7346 19.7346 k = 0.3519 0.5453-0.0000 ( 3216 PWs) bands (ev): -89.1219 -89.1219 -89.1203 -89.1203 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.1903 -4.1903 -4.0544 -4.0544 2.9552 2.9552 4.8663 4.8663 4.9510 4.9510 5.8488 5.8488 5.8968 5.8968 6.2512 6.2512 15.2654 15.2654 17.7295 17.7295 17.9012 17.9012 19.7828 19.7828 k = 0.3472 0.5533-0.0000 ( 3212 PWs) bands (ev): -89.1217 -89.1217 -89.1205 -89.1205 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4659 -31.4659 -4.1706 -4.1706 -4.0663 -4.0663 2.9500 2.9500 4.8740 4.8740 4.9561 4.9561 5.8556 5.8556 5.8981 5.8981 6.2052 6.2052 15.2540 15.2540 17.7671 17.7671 17.8955 17.8955 19.8276 19.8276 k = 0.3426 0.5613-0.0000 ( 3212 PWs) bands (ev): -89.1215 -89.1215 -89.1207 -89.1207 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1511 -4.1511 -4.0800 -4.0800 2.9458 2.9458 4.8863 4.8863 4.9535 4.9535 5.8262 5.8262 5.9484 5.9484 6.1568 6.1568 15.2454 15.2454 17.7998 17.7998 17.8850 17.8850 19.8654 19.8654 k = 0.3380 0.5693-0.0000 ( 3212 PWs) bands (ev): -89.1213 -89.1213 -89.1209 -89.1209 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1320 -4.1320 -4.0956 -4.0956 2.9431 2.9431 4.9029 4.9029 4.9428 4.9428 5.8086 5.8086 6.0002 6.0002 6.1062 6.1062 15.2400 15.2400 17.8277 17.8277 17.8700 17.8700 19.8917 19.8917 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4660 -31.4660 -4.1135 -4.1135 -4.1129 -4.1129 2.9421 2.9421 4.9212 4.9212 4.9263 4.9263 5.8028 5.8028 6.0519 6.0519 6.0548 6.0548 15.2382 15.2382 17.8508 17.8508 17.8511 17.8511 19.9015 19.9015 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4660 -31.4660 -4.1135 -4.1135 -4.1129 -4.1129 2.9421 2.9421 4.9212 4.9212 4.9263 4.9263 5.8028 5.8028 6.0519 6.0519 6.0548 6.0548 15.2382 15.2382 17.8508 17.8508 17.8511 17.8511 19.9015 19.9015 k = 0.3286 0.5692-0.0000 ( 3212 PWs) bands (ev): -89.1213 -89.1213 -89.1209 -89.1209 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1331 -4.1331 -4.0946 -4.0946 2.9432 2.9432 4.8972 4.8972 4.9487 4.9487 5.8084 5.8084 5.9977 5.9977 6.1087 6.1087 15.2401 15.2401 17.8279 17.8279 17.8699 17.8699 19.8904 19.8904 k = 0.3239 0.5611-0.0000 ( 3212 PWs) bands (ev): -89.1215 -89.1215 -89.1207 -89.1207 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1550 -4.1550 -4.0766 -4.0766 2.9469 2.9469 4.8651 4.8651 4.9769 4.9769 5.8240 5.8240 5.9400 5.9400 6.1653 6.1653 15.2462 15.2462 17.8015 17.8015 17.8846 17.8846 19.8571 19.8571 k = 0.3192 0.5530-0.0000 ( 3210 PWs) bands (ev): -89.1217 -89.1217 -89.1205 -89.1205 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4659 -31.4659 -4.1791 -4.1791 -4.0592 -4.0592 2.9534 2.9534 4.8287 4.8287 5.0084 5.0084 5.8481 5.8481 5.8806 5.8806 6.2232 6.2232 15.2564 15.2564 17.7722 17.7722 17.8953 17.8953 19.8041 19.8041 k = 0.3146 0.5448-0.0000 ( 3210 PWs) bands (ev): -89.1220 -89.1220 -89.1202 -89.1202 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.2052 -4.2052 -4.0425 -4.0425 2.9630 2.9630 4.7897 4.7897 5.0426 5.0426 5.8195 5.8195 5.8794 5.8794 6.2823 6.2823 15.2709 15.2709 17.7404 17.7404 17.9024 17.9024 19.7358 19.7358 k = 0.3099 0.5367-0.0000 ( 3210 PWs) bands (ev): -89.1222 -89.1222 -89.1200 -89.1200 -64.7970 -64.7970 -31.7731 -31.7731 -31.5010 -31.5010 -31.4657 -31.4657 -4.2335 -4.2335 -4.0266 -4.0266 2.9760 2.9760 4.7495 4.7495 5.0791 5.0791 5.7573 5.7573 5.9164 5.9164 6.3426 6.3426 15.2896 15.2896 17.7064 17.7064 17.9060 17.9060 19.6568 19.6568 k = 0.3052 0.5286-0.0000 ( 3214 PWs) bands (ev): -89.1224 -89.1224 -89.1198 -89.1198 -64.7971 -64.7971 -31.7730 -31.7730 -31.5009 -31.5009 -31.4657 -31.4657 -4.2639 -4.2639 -4.0115 -4.0115 2.9925 2.9925 4.7094 4.7094 5.1171 5.1171 5.6944 5.6944 5.9583 5.9583 6.4039 6.4039 15.3125 15.3125 17.6707 17.6707 17.9064 17.9064 19.5706 19.5706 k = 0.3005 0.5204-0.0000 ( 3214 PWs) bands (ev): -89.1226 -89.1226 -89.1196 -89.1196 -64.7971 -64.7971 -31.7729 -31.7729 -31.5007 -31.5007 -31.4656 -31.4656 -4.2964 -4.2964 -3.9974 -3.9974 3.0129 3.0129 4.6701 4.6701 5.1555 5.1555 5.6320 5.6320 6.0040 6.0040 6.4663 6.4663 15.3396 15.3396 17.6336 17.6336 17.9039 17.9039 19.4799 19.4799 k = 0.2958 0.5123-0.0000 ( 3218 PWs) bands (ev): -89.1229 -89.1229 -89.1193 -89.1193 -64.7971 -64.7971 -31.7728 -31.7728 -31.5005 -31.5005 -31.4655 -31.4655 -4.3309 -4.3309 -3.9842 -3.9842 3.0371 3.0371 4.6325 4.6325 5.1922 5.1922 5.5722 5.5722 6.0530 6.0530 6.5296 6.5296 15.3708 15.3708 17.5953 17.5953 17.8985 17.8985 19.3866 19.3866 k = 0.2911 0.5042-0.0000 ( 3218 PWs) bands (ev): -89.1231 -89.1231 -89.1191 -89.1191 -64.7972 -64.7972 -31.7727 -31.7727 -31.5003 -31.5003 -31.4654 -31.4654 -4.3674 -4.3674 -3.9722 -3.9722 3.0653 3.0653 4.5971 4.5971 5.2224 5.2224 5.5195 5.5195 6.1048 6.1048 6.5938 6.5938 15.4059 15.4059 17.5563 17.5563 17.8904 17.8904 19.2922 19.2922 k = 0.2864 0.4960-0.0000 ( 3222 PWs) bands (ev): -89.1234 -89.1234 -89.1189 -89.1189 -64.7972 -64.7972 -31.7725 -31.7725 -31.5001 -31.5001 -31.4653 -31.4653 -4.4058 -4.4058 -3.9613 -3.9613 3.0977 3.0977 4.5645 4.5645 5.2360 5.2360 5.4842 5.4842 6.1589 6.1589 6.6587 6.6587 15.4447 15.4447 17.5168 17.5168 17.8794 17.8794 19.1981 19.1981 k = 0.2817 0.4879-0.0000 ( 3222 PWs) bands (ev): -89.1236 -89.1236 -89.1186 -89.1186 -64.7973 -64.7973 -31.7724 -31.7724 -31.4999 -31.4999 -31.4652 -31.4652 -4.4460 -4.4460 -3.9515 -3.9515 3.1342 3.1342 4.5351 4.5351 5.2202 5.2202 5.4788 5.4788 6.2151 6.2151 6.7243 6.7243 15.4871 15.4871 17.4771 17.4771 17.8654 17.8654 19.1053 19.1053 k = 0.2770 0.4798-0.0000 ( 3222 PWs) bands (ev): -89.1238 -89.1238 -89.1184 -89.1184 -64.7973 -64.7973 -31.7721 -31.7721 -31.4996 -31.4996 -31.4651 -31.4651 -4.4879 -4.4879 -3.9430 -3.9430 3.1749 3.1749 4.5090 4.5090 5.1761 5.1761 5.5025 5.5025 6.2731 6.2731 6.7906 6.7906 15.5329 15.5329 17.4374 17.4374 17.8483 17.8483 19.0149 19.0149 k = 0.2723 0.4716-0.0000 ( 3220 PWs) bands (ev): -89.1241 -89.1241 -89.1182 -89.1182 -64.7974 -64.7974 -31.7719 -31.7719 -31.4992 -31.4992 -31.4650 -31.4650 -4.5315 -4.5315 -3.9358 -3.9358 3.2198 3.2198 4.4867 4.4867 5.1158 5.1158 5.5430 5.5430 6.3327 6.3327 6.8573 6.8573 15.5818 15.5818 17.3981 17.3981 17.8276 17.8276 18.9279 18.9279 k = 0.2676 0.4635-0.0000 ( 3216 PWs) bands (ev): -89.1243 -89.1243 -89.1179 -89.1179 -64.7975 -64.7975 -31.7716 -31.7716 -31.4988 -31.4988 -31.4648 -31.4648 -4.5767 -4.5767 -3.9300 -3.9300 3.2689 3.2689 4.4682 4.4682 5.0474 5.0474 5.5923 5.5923 6.3937 6.3937 6.9244 6.9244 15.6336 15.6336 17.3592 17.3592 17.8029 17.8029 18.8456 18.8456 k = 0.2629 0.4554-0.0000 ( 3218 PWs) bands (ev): -89.1246 -89.1246 -89.1177 -89.1177 -64.7975 -64.7975 -31.7714 -31.7714 -31.4984 -31.4984 -31.4647 -31.4647 -4.6233 -4.6233 -3.9255 -3.9255 3.3222 3.3222 4.4538 4.4538 4.9748 4.9748 5.6465 5.6465 6.4560 6.4560 6.9917 6.9917 15.6879 15.6879 17.3210 17.3210 17.7736 17.7736 18.7690 18.7690 k = 0.2582 0.4472-0.0000 ( 3222 PWs) bands (ev): -89.1248 -89.1248 -89.1175 -89.1175 -64.7976 -64.7976 -31.7711 -31.7711 -31.4980 -31.4980 -31.4646 -31.4646 -4.6712 -4.6712 -3.9224 -3.9224 3.3796 3.3796 4.4436 4.4436 4.8997 4.8997 5.7039 5.7039 6.5195 6.5195 7.0593 7.0593 15.7444 15.7444 17.2836 17.2836 17.7391 17.7391 18.6993 18.6993 k = 0.2535 0.4391-0.0000 ( 3216 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7708 -31.7708 -31.4975 -31.4975 -31.4644 -31.4644 -4.7204 -4.7204 -3.9207 -3.9207 3.4410 3.4410 4.4376 4.4376 4.8230 4.8230 5.7636 5.7636 6.5841 6.5841 7.1269 7.1269 15.8029 15.8029 17.2474 17.2474 17.6988 17.6988 18.6377 18.6377 k = 0.2488 0.4310-0.0000 ( 3218 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7704 -31.7704 -31.4970 -31.4970 -31.4643 -31.4643 -4.7706 -4.7706 -3.9204 -3.9204 3.5064 3.5064 4.4360 4.4360 4.7453 4.7453 5.8251 5.8251 6.6496 6.6496 7.1945 7.1945 15.8628 15.8628 17.2124 17.2124 17.6522 17.6522 18.5850 18.5850 k = 0.2441 0.4228-0.0000 ( 3214 PWs) bands (ev): -89.1256 -89.1256 -89.1168 -89.1168 -64.7979 -64.7979 -31.7700 -31.7700 -31.4965 -31.4965 -31.4641 -31.4641 -4.8218 -4.8218 -3.9216 -3.9216 3.5757 3.5757 4.4389 4.4389 4.6669 4.6669 5.8880 5.8880 6.7160 6.7160 7.2619 7.2619 15.9240 15.9240 17.1787 17.1787 17.5992 17.5992 18.5420 18.5420 k = 0.2394 0.4147-0.0000 ( 3206 PWs) bands (ev): -89.1258 -89.1258 -89.1165 -89.1165 -64.7980 -64.7980 -31.7696 -31.7696 -31.4959 -31.4959 -31.4640 -31.4640 -4.8739 -4.8739 -3.9242 -3.9242 3.6487 3.6487 4.4462 4.4462 4.5882 4.5882 5.9522 5.9522 6.7832 6.7832 7.3290 7.3290 15.9858 15.9858 17.1465 17.1465 17.5400 17.5400 18.5088 18.5088 k = 0.2347 0.4066-0.0000 ( 3202 PWs) bands (ev): -89.1261 -89.1261 -89.1163 -89.1163 -64.7981 -64.7981 -31.7692 -31.7692 -31.4953 -31.4953 -31.4638 -31.4638 -4.9268 -4.9268 -3.9282 -3.9282 3.7253 3.7253 4.4579 4.4579 4.5095 4.5095 6.0173 6.0173 6.8511 6.8511 7.3957 7.3957 16.0480 16.0480 17.1159 17.1159 17.4753 17.4753 18.4855 18.4855 k = 0.2300 0.3985-0.0000 ( 3202 PWs) bands (ev): -89.1263 -89.1263 -89.1160 -89.1160 -64.7982 -64.7982 -31.7688 -31.7688 -31.4946 -31.4946 -31.4637 -31.4637 -4.9802 -4.9802 -3.9336 -3.9336 3.8051 3.8051 4.4308 4.4308 4.4743 4.4743 6.0833 6.0833 6.9197 6.9197 7.4619 7.4619 16.1099 16.1099 17.0870 17.0870 17.4056 17.4056 18.4716 18.4716 k = 0.2254 0.3903-0.0000 ( 3202 PWs) bands (ev): -89.1266 -89.1266 -89.1158 -89.1158 -64.7983 -64.7983 -31.7683 -31.7683 -31.4940 -31.4940 -31.4636 -31.4636 -5.0342 -5.0342 -3.9403 -3.9403 3.8879 3.8879 4.3531 4.3531 4.4950 4.4950 6.1500 6.1500 6.9889 6.9889 7.5274 7.5274 16.1711 16.1711 17.0599 17.0599 17.3321 17.3321 18.4668 18.4668 k = 0.2207 0.3822-0.0000 ( 3202 PWs) bands (ev): -89.1268 -89.1268 -89.1156 -89.1156 -64.7984 -64.7984 -31.7678 -31.7678 -31.4933 -31.4933 -31.4634 -31.4634 -5.0885 -5.0885 -3.9484 -3.9484 3.9722 3.9722 4.2774 4.2774 4.5201 4.5201 6.2173 6.2173 7.0585 7.0585 7.5922 7.5922 16.2311 16.2311 17.0345 17.0345 17.2557 17.2557 18.4705 18.4705 k = 0.2160 0.3741-0.0000 ( 3206 PWs) bands (ev): -89.1270 -89.1270 -89.1154 -89.1154 -64.7986 -64.7986 -31.7673 -31.7673 -31.4926 -31.4926 -31.4633 -31.4633 -5.1431 -5.1431 -3.9578 -3.9578 4.0523 4.0523 4.2096 4.2096 4.5497 4.5497 6.2851 6.2851 7.1286 7.1286 7.6561 7.6561 16.2892 16.2892 17.0110 17.0110 17.1774 17.1774 18.4821 18.4821 k = 0.2113 0.3659-0.0000 ( 3206 PWs) bands (ev): -89.1273 -89.1273 -89.1151 -89.1151 -64.7987 -64.7987 -31.7668 -31.7668 -31.4918 -31.4918 -31.4632 -31.4632 -5.1979 -5.1979 -3.9684 -3.9684 4.0793 4.0793 4.1985 4.1985 4.5836 4.5836 6.3533 6.3533 7.1990 7.1990 7.7190 7.7190 16.3448 16.3448 16.9894 16.9894 17.0983 17.0983 18.5013 18.5013 k = 0.2066 0.3578-0.0000 ( 3206 PWs) bands (ev): -89.1275 -89.1275 -89.1149 -89.1149 -64.7988 -64.7988 -31.7663 -31.7663 -31.4910 -31.4910 -31.4630 -31.4630 -5.2528 -5.2528 -3.9802 -3.9802 4.0219 4.0219 4.2755 4.2755 4.6217 4.6217 6.4218 6.4218 7.2697 7.2697 7.7808 7.7808 16.3968 16.3968 16.9695 16.9695 17.0199 17.0199 18.5276 18.5276 k = 0.2019 0.3497-0.0000 ( 3210 PWs) bands (ev): -89.1278 -89.1278 -89.1147 -89.1147 -64.7990 -64.7990 -31.7657 -31.7657 -31.4902 -31.4902 -31.4629 -31.4629 -5.3076 -5.3076 -3.9931 -3.9931 3.9496 3.9496 4.3708 4.3708 4.6641 4.6641 6.4904 6.4904 7.3406 7.3406 7.8414 7.8414 16.4435 16.4435 16.9433 16.9433 16.9523 16.9523 18.5604 18.5604 k = 0.1972 0.3415-0.0000 ( 3198 PWs) bands (ev): -89.1280 -89.1280 -89.1145 -89.1145 -64.7991 -64.7991 -31.7651 -31.7651 -31.4893 -31.4893 -31.4628 -31.4628 -5.3623 -5.3623 -4.0070 -4.0070 3.8754 3.8754 4.4716 4.4716 4.7106 4.7106 6.5592 6.5592 7.4117 7.4117 7.9007 7.9007 16.4818 16.4818 16.8738 16.8738 16.9356 16.9356 18.5994 18.5994 k = 0.1925 0.3334-0.0000 ( 3198 PWs) bands (ev): -89.1283 -89.1283 -89.1142 -89.1142 -64.7993 -64.7993 -31.7646 -31.7646 -31.4885 -31.4885 -31.4626 -31.4626 -5.4168 -5.4168 -4.0220 -4.0220 3.8011 3.8011 4.5759 4.5759 4.7610 4.7610 6.6280 6.6280 7.4827 7.4827 7.9585 7.9585 16.5051 16.5051 16.8166 16.8166 16.9211 16.9211 18.6439 18.6439 k = 0.1878 0.3253-0.0000 ( 3198 PWs) bands (ev): -89.1285 -89.1285 -89.1140 -89.1140 -64.7994 -64.7994 -31.7640 -31.7640 -31.4876 -31.4876 -31.4625 -31.4625 -5.4709 -5.4709 -4.0378 -4.0378 3.7274 3.7274 4.6831 4.6831 4.8154 4.8154 6.6968 6.6968 7.5537 7.5537 8.0149 8.0149 16.5027 16.5027 16.7830 16.7830 16.9083 16.9083 18.6934 18.6934 k = 0.1831 0.3171-0.0000 ( 3206 PWs) bands (ev): -89.1287 -89.1287 -89.1138 -89.1138 -64.7996 -64.7996 -31.7634 -31.7634 -31.4867 -31.4867 -31.4624 -31.4624 -5.5246 -5.5246 -4.0545 -4.0545 3.6545 3.6545 4.7929 4.7929 4.8735 4.8735 6.7654 6.7654 7.6246 7.6246 8.0696 8.0696 16.4686 16.4686 16.7794 16.7794 16.8971 16.8971 18.7472 18.7472 k = 0.1784 0.3090-0.0000 ( 3202 PWs) bands (ev): -89.1290 -89.1290 -89.1136 -89.1136 -64.7997 -64.7997 -31.7628 -31.7628 -31.4857 -31.4857 -31.4623 -31.4623 -5.5779 -5.5779 -4.0719 -4.0719 3.5825 3.5825 4.9048 4.9048 4.9354 4.9354 6.8339 6.8339 7.6951 7.6951 8.1227 8.1227 16.4114 16.4114 16.7975 16.7975 16.8873 16.8873 18.8045 18.8045 k = 0.1737 0.3009-0.0000 ( 3202 PWs) bands (ev): -89.1292 -89.1292 -89.1134 -89.1134 -64.7999 -64.7999 -31.7621 -31.7621 -31.4847 -31.4847 -31.4622 -31.4622 -5.6305 -5.6305 -4.0901 -4.0901 3.5117 3.5117 5.0006 5.0006 5.0189 5.0189 6.9021 6.9021 7.7654 7.7654 8.1740 8.1740 16.3424 16.3424 16.8263 16.8263 16.8787 16.8787 18.8643 18.8643 k = 0.1690 0.2927-0.0000 ( 3198 PWs) bands (ev): -89.1294 -89.1294 -89.1132 -89.1132 -64.8000 -64.8000 -31.7615 -31.7615 -31.4837 -31.4837 -31.4621 -31.4621 -5.6825 -5.6825 -4.1088 -4.1088 3.4420 3.4420 5.0694 5.0694 5.1347 5.1347 6.9701 6.9701 7.8352 7.8352 8.2236 8.2236 16.2679 16.2679 16.8596 16.8596 16.8715 16.8715 18.9258 18.9258 k = 0.1643 0.2846-0.0000 ( 3190 PWs) bands (ev): -89.1296 -89.1296 -89.1130 -89.1130 -64.8002 -64.8002 -31.7608 -31.7608 -31.4827 -31.4827 -31.4620 -31.4620 -5.7338 -5.7338 -4.1281 -4.1281 3.3736 3.3736 5.1414 5.1414 5.2522 5.2522 7.0377 7.0377 7.9044 7.9044 8.2712 8.2712 16.1911 16.1911 16.8648 16.8648 16.8955 16.8955 18.9878 18.9878 k = 0.1596 0.2765-0.0000 ( 3190 PWs) bands (ev): -89.1298 -89.1298 -89.1128 -89.1128 -64.8003 -64.8003 -31.7602 -31.7602 -31.4817 -31.4817 -31.4619 -31.4619 -5.7843 -5.7843 -4.1478 -4.1478 3.3065 3.3065 5.2164 5.2164 5.3710 5.3710 7.1050 7.1050 7.9730 7.9730 8.3170 8.3170 16.1132 16.1132 16.8592 16.8592 16.9320 16.9320 19.0490 19.0490 k = 0.1549 0.2683-0.0000 ( 3190 PWs) bands (ev): -89.1301 -89.1301 -89.1126 -89.1126 -64.8005 -64.8005 -31.7596 -31.7596 -31.4807 -31.4807 -31.4618 -31.4618 -5.8339 -5.8339 -4.1678 -4.1678 3.2408 3.2408 5.2944 5.2944 5.4910 5.4910 7.1718 7.1718 8.0407 8.0407 8.3609 8.3609 16.0351 16.0351 16.8542 16.8542 16.9691 16.9691 19.1084 19.1084 k = 0.1502 0.2602-0.0000 ( 3194 PWs) bands (ev): -89.1303 -89.1303 -89.1124 -89.1124 -64.8007 -64.8007 -31.7589 -31.7589 -31.4797 -31.4797 -31.4617 -31.4617 -5.8826 -5.8826 -4.1881 -4.1881 3.1765 3.1765 5.3752 5.3752 5.6120 5.6120 7.2383 7.2383 8.1075 8.1075 8.4028 8.4028 15.9572 15.9572 16.8496 16.8496 17.0066 17.0066 19.1645 19.1645 k = 0.1455 0.2521-0.0000 ( 3194 PWs) bands (ev): -89.1305 -89.1305 -89.1123 -89.1123 -64.8008 -64.8008 -31.7583 -31.7583 -31.4787 -31.4787 -31.4616 -31.4616 -5.9304 -5.9304 -4.2087 -4.2087 3.1138 3.1138 5.4586 5.4586 5.7336 5.7336 7.3044 7.3044 8.1732 8.1732 8.4428 8.4428 15.8797 15.8797 16.8453 16.8453 17.0445 17.0445 19.2161 19.2161 k = 0.1408 0.2440-0.0000 ( 3194 PWs) bands (ev): -89.1307 -89.1307 -89.1121 -89.1121 -64.8010 -64.8010 -31.7577 -31.7577 -31.4776 -31.4776 -31.4615 -31.4615 -5.9771 -5.9771 -4.2293 -4.2293 3.0526 3.0526 5.5444 5.5444 5.8556 5.8556 7.3702 7.3702 8.2376 8.2376 8.4809 8.4809 15.8029 15.8029 16.8411 16.8411 17.0831 17.0831 19.2622 19.2622 k = 0.1362 0.2358-0.0000 ( 3190 PWs) bands (ev): -89.1309 -89.1309 -89.1119 -89.1119 -64.8011 -64.8011 -31.7570 -31.7570 -31.4766 -31.4766 -31.4614 -31.4614 -6.0227 -6.0227 -4.2500 -4.2500 2.9931 2.9931 5.6324 5.6324 5.9776 5.9776 7.4357 7.4357 8.3006 8.3006 8.5172 8.5172 15.7268 15.7268 16.8368 16.8368 17.1224 17.1224 19.3017 19.3017 k = 0.1315 0.2277-0.0000 ( 3190 PWs) bands (ev): -89.1311 -89.1311 -89.1117 -89.1117 -64.8013 -64.8013 -31.7564 -31.7564 -31.4755 -31.4755 -31.4613 -31.4613 -6.0671 -6.0671 -4.2707 -4.2707 2.9352 2.9352 5.7225 5.7225 6.0994 6.0994 7.5010 7.5010 8.3619 8.3619 8.5517 8.5517 15.6514 15.6514 16.8322 16.8322 17.1626 17.1626 19.3339 19.3339 k = 0.1268 0.2196-0.0000 ( 3194 PWs) bands (ev): -89.1313 -89.1313 -89.1116 -89.1116 -64.8015 -64.8015 -31.7558 -31.7558 -31.4745 -31.4745 -31.4613 -31.4613 -6.1104 -6.1104 -4.2913 -4.2913 2.8790 2.8790 5.8144 5.8144 6.2205 6.2205 7.5662 7.5662 8.4212 8.4212 8.5847 8.5847 15.5769 15.5769 16.8273 16.8273 17.2037 17.2037 19.3587 19.3587 k = 0.1221 0.2114-0.0000 ( 3194 PWs) bands (ev): -89.1314 -89.1314 -89.1114 -89.1114 -64.8016 -64.8016 -31.7552 -31.7552 -31.4735 -31.4735 -31.4612 -31.4612 -6.1525 -6.1525 -4.3117 -4.3117 2.8245 2.8245 5.9080 5.9080 6.3405 6.3405 7.6315 7.6315 8.4780 8.4780 8.6165 8.6165 15.5032 15.5032 16.8218 16.8218 17.2460 17.2460 19.3759 19.3759 k = 0.1174 0.2033-0.0000 ( 3190 PWs) bands (ev): -89.1316 -89.1316 -89.1113 -89.1113 -64.8018 -64.8018 -31.7546 -31.7546 -31.4725 -31.4725 -31.4611 -31.4611 -6.1933 -6.1933 -4.3319 -4.3319 2.7718 2.7718 6.0030 6.0030 6.4589 6.4589 7.6970 7.6970 8.5317 8.5317 8.6476 8.6476 15.4303 15.4303 16.8157 16.8157 17.2895 17.2895 19.3861 19.3861 k = 0.1127 0.1952-0.0000 ( 3188 PWs) bands (ev): -89.1318 -89.1318 -89.1111 -89.1111 -64.8019 -64.8019 -31.7540 -31.7540 -31.4715 -31.4715 -31.4610 -31.4610 -6.2327 -6.2327 -4.3517 -4.3517 2.7209 2.7209 6.0992 6.0992 6.5753 6.5753 7.7629 7.7629 8.5810 8.5810 8.6792 8.6792 15.3584 15.3584 16.8088 16.8088 17.3343 17.3343 19.3898 19.3898 k = 0.1080 0.1870-0.0000 ( 3192 PWs) bands (ev): -89.1319 -89.1319 -89.1110 -89.1110 -64.8021 -64.8021 -31.7535 -31.7535 -31.4705 -31.4705 -31.4609 -31.4609 -6.2708 -6.2708 -4.3713 -4.3713 2.6719 2.6719 6.1964 6.1964 6.6890 6.6890 7.8296 7.8296 8.6244 8.6244 8.7128 8.7128 15.2874 15.2874 16.8011 16.8011 17.3804 17.3804 19.3878 19.3878 k = 0.1033 0.1789-0.0000 ( 3192 PWs) bands (ev): -89.1321 -89.1321 -89.1108 -89.1108 -64.8022 -64.8022 -31.7529 -31.7529 -31.4695 -31.4695 -31.4608 -31.4608 -6.3076 -6.3076 -4.3904 -4.3904 2.6248 2.6248 6.2943 6.2943 6.7994 6.7994 7.8972 7.8972 8.6604 8.6604 8.7496 8.7496 15.2172 15.2172 16.7923 16.7923 17.4278 17.4278 19.3810 19.3810 k = 0.0986 0.1708-0.0000 ( 3192 PWs) bands (ev): -89.1323 -89.1323 -89.1107 -89.1107 -64.8024 -64.8024 -31.7524 -31.7524 -31.4686 -31.4686 -31.4608 -31.4608 -6.3429 -6.3429 -4.4090 -4.4090 2.5795 2.5795 6.3926 6.3926 6.9059 6.9059 7.9661 7.9661 8.6892 8.6892 8.7895 8.7895 15.1480 15.1480 16.7826 16.7826 17.4766 17.4766 19.3703 19.3703 k = 0.0939 0.1626-0.0000 ( 3186 PWs) bands (ev): -89.1324 -89.1324 -89.1106 -89.1106 -64.8025 -64.8025 -31.7518 -31.7518 -31.4677 -31.4677 -31.4607 -31.4607 -6.3767 -6.3767 -4.4271 -4.4271 2.5362 2.5362 6.4912 6.4912 7.0080 7.0080 8.0366 8.0366 8.7122 8.7122 8.8308 8.8308 15.0798 15.0798 16.7717 16.7717 17.5266 17.5266 19.3563 19.3563 k = 0.0892 0.1545-0.0000 ( 3186 PWs) bands (ev): -89.1325 -89.1325 -89.1104 -89.1104 -64.8026 -64.8026 -31.7513 -31.7513 -31.4668 -31.4668 -31.4606 -31.4606 -6.4091 -6.4091 -4.4446 -4.4446 2.4948 2.4948 6.5897 6.5897 7.1049 7.1049 8.1089 8.1089 8.7309 8.7309 8.8719 8.8719 15.0127 15.0127 16.7597 16.7597 17.5777 17.5777 19.3397 19.3397 k = 0.0845 0.1464-0.0000 ( 3174 PWs) bands (ev): -89.1327 -89.1327 -89.1103 -89.1103 -64.8028 -64.8028 -31.7508 -31.7508 -31.4660 -31.4660 -31.4604 -31.4604 -6.4400 -6.4400 -4.4615 -4.4615 2.4555 2.4555 6.6878 6.6878 7.1961 7.1961 8.1831 8.1831 8.7464 8.7464 8.9120 8.9120 14.9466 14.9466 16.7466 16.7466 17.6299 17.6299 19.3212 19.3212 k = 0.0798 0.1382-0.0000 ( 3174 PWs) bands (ev): -89.1328 -89.1328 -89.1102 -89.1102 -64.8029 -64.8029 -31.7504 -31.7504 -31.4652 -31.4652 -31.4602 -31.4602 -6.4693 -6.4693 -4.4778 -4.4778 2.4181 2.4181 6.7852 6.7852 7.2812 7.2812 8.2592 8.2592 8.7592 8.7592 8.9502 8.9502 14.8817 14.8817 16.7323 16.7323 17.6829 17.6829 19.3012 19.3012 k = 0.0751 0.1301-0.0000 ( 3170 PWs) bands (ev): -89.1329 -89.1329 -89.1101 -89.1101 -64.8030 -64.8030 -31.7499 -31.7499 -31.4645 -31.4645 -31.4601 -31.4601 -6.4971 -6.4971 -4.4933 -4.4933 2.3828 2.3828 6.8816 6.8816 7.3599 7.3599 8.3372 8.3372 8.7695 8.7695 8.9863 8.9863 14.8181 14.8181 16.7169 16.7169 17.7366 17.7366 19.2802 19.2802 k = 0.0704 0.1220-0.0000 ( 3166 PWs) bands (ev): -89.1330 -89.1330 -89.1100 -89.1100 -64.8031 -64.8031 -31.7495 -31.7495 -31.4639 -31.4639 -31.4598 -31.4598 -6.5233 -6.5233 -4.5081 -4.5081 2.3495 2.3495 6.9765 6.9765 7.4320 7.4320 8.4166 8.4166 8.7776 8.7776 9.0200 9.0200 14.7559 14.7559 16.7004 16.7004 17.7906 17.7906 19.2585 19.2585 k = 0.0657 0.1138-0.0000 ( 3160 PWs) bands (ev): -89.1331 -89.1331 -89.1099 -89.1099 -64.8032 -64.8032 -31.7491 -31.7491 -31.4633 -31.4633 -31.4596 -31.4596 -6.5479 -6.5479 -4.5221 -4.5221 2.3183 2.3183 7.0698 7.0698 7.4977 7.4977 8.4969 8.4969 8.7836 8.7836 9.0512 9.0512 14.6954 14.6954 16.6830 16.6830 17.8446 17.8446 19.2364 19.2364 k = 0.0610 0.1057-0.0000 ( 3156 PWs) bands (ev): -89.1332 -89.1332 -89.1098 -89.1098 -64.8033 -64.8033 -31.7487 -31.7487 -31.4629 -31.4629 -31.4593 -31.4593 -6.5709 -6.5709 -4.5352 -4.5352 2.2891 2.2891 7.1609 7.1609 7.5570 7.5570 8.5775 8.5775 8.7876 8.7876 9.0798 9.0798 14.6366 14.6366 16.6648 16.6648 17.8983 17.8983 19.2142 19.2142 k = 0.0563 0.0976-0.0000 ( 3152 PWs) bands (ev): -89.1333 -89.1333 -89.1097 -89.1097 -64.8034 -64.8034 -31.7484 -31.7484 -31.4625 -31.4625 -31.4589 -31.4589 -6.5923 -6.5923 -4.5476 -4.5476 2.2621 2.2621 7.2493 7.2493 7.6102 7.6102 8.6573 8.6573 8.7897 8.7897 9.1058 9.1058 14.5800 14.5800 16.6460 16.6460 17.9511 17.9511 19.1924 19.1924 k = 0.0516 0.0894-0.0000 ( 3160 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8035 -64.8035 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.6120 -6.6120 -4.5590 -4.5590 2.2371 2.2371 7.3347 7.3347 7.6576 7.6576 8.7354 8.7354 8.7901 8.7901 9.1292 9.1292 14.5257 14.5257 16.6267 16.6267 18.0025 18.0025 19.1711 19.1711 k = 0.0469 0.0813-0.0000 ( 3158 PWs) bands (ev): -89.1335 -89.1335 -89.1096 -89.1096 -64.8036 -64.8036 -31.7478 -31.7478 -31.4621 -31.4621 -31.4582 -31.4582 -6.6300 -6.6300 -4.5695 -4.5695 2.2143 2.2143 7.4165 7.4165 7.6996 7.6996 8.7864 8.7864 8.8134 8.8134 9.1500 9.1500 14.4741 14.4741 16.6074 16.6074 18.0520 18.0520 19.1508 19.1508 k = 0.0423 0.0732-0.0000 ( 3164 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7475 -31.7475 -31.4619 -31.4619 -31.4578 -31.4578 -6.6464 -6.6464 -4.5791 -4.5791 2.1936 2.1936 7.4942 7.4942 7.7366 7.7366 8.7841 8.7841 8.8848 8.8848 9.1684 9.1684 14.4255 14.4255 16.5884 16.5884 18.0989 18.0989 19.1320 19.1320 k = 0.0376 0.0651-0.0000 ( 3158 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7473 -31.7473 -31.4618 -31.4618 -31.4574 -31.4574 -6.6610 -6.6610 -4.5878 -4.5878 2.1751 2.1751 7.5671 7.5671 7.7689 7.7689 8.7793 8.7793 8.9527 8.9527 9.1843 9.1843 14.3805 14.3805 16.5699 16.5699 18.1425 18.1425 19.1149 19.1149 k = 0.0329 0.0569-0.0000 ( 3156 PWs) bands (ev): -89.1337 -89.1337 -89.1094 -89.1094 -64.8038 -64.8038 -31.7471 -31.7471 -31.4617 -31.4617 -31.4570 -31.4570 -6.6740 -6.6740 -4.5955 -4.5955 2.1587 2.1587 7.6345 7.6345 7.7967 7.7967 8.7733 8.7733 9.0153 9.0153 9.1979 9.1979 14.3393 14.3393 16.5524 16.5524 18.1823 18.1823 19.1001 19.1001 k = 0.0282 0.0488-0.0000 ( 3156 PWs) bands (ev): -89.1338 -89.1338 -89.1094 -89.1094 -64.8038 -64.8038 -31.7469 -31.7469 -31.4616 -31.4616 -31.4567 -31.4567 -6.6853 -6.6853 -4.6021 -4.6021 2.1445 2.1445 7.6957 7.6957 7.8204 7.8204 8.7663 8.7663 9.0716 9.0716 9.2094 9.2094 14.3024 14.3024 16.5362 16.5362 18.2175 18.2175 19.0879 19.0879 k = 0.0235 0.0407-0.0000 ( 3154 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7467 -31.7467 -31.4615 -31.4615 -31.4565 -31.4565 -6.6948 -6.6948 -4.6078 -4.6078 2.1325 2.1325 7.7498 7.7498 7.8401 7.8401 8.7589 8.7589 9.1207 9.1207 9.2189 9.2189 14.2703 14.2703 16.5218 16.5218 18.2477 18.2477 19.0783 19.0783 k = 0.0188 0.0325-0.0000 ( 3142 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7466 -31.7466 -31.4615 -31.4615 -31.4562 -31.4562 -6.7026 -6.7026 -4.6125 -4.6125 2.1227 2.1227 7.7958 7.7958 7.8562 7.8562 8.7514 8.7514 9.1619 9.1619 9.2266 9.2266 14.2434 14.2434 16.5095 16.5095 18.2726 18.2726 19.0713 19.0713 k = 0.0141 0.0244-0.0000 ( 3142 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8039 -64.8039 -31.7465 -31.7465 -31.4614 -31.4614 -31.4560 -31.4560 -6.7087 -6.7087 -4.6161 -4.6161 2.1150 2.1150 7.8328 7.8328 7.8687 7.8687 8.7447 8.7447 9.1943 9.1943 9.2327 9.2327 14.2220 14.2220 16.4995 16.4995 18.2919 18.2919 19.0665 19.0665 k = 0.0094 0.0163-0.0000 ( 3140 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4559 -31.4559 -6.7130 -6.7130 -4.6187 -4.6187 2.1095 2.1095 7.8594 7.8594 7.8781 7.8781 8.7393 8.7393 9.2171 9.2171 9.2378 9.2378 14.2065 14.2065 16.4922 16.4922 18.3056 18.3056 19.0634 19.0634 k = 0.0047 0.0081-0.0000 ( 3132 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.7156 -6.7156 -4.6203 -4.6203 2.1063 2.1063 7.8742 7.8742 7.8853 7.8853 8.7357 8.7357 9.2291 9.2291 9.2426 9.2426 14.1971 14.1971 16.4877 16.4877 18.3138 18.3138 19.0613 19.0613 k = 0.0000 0.0000 0.0000 ( 3129 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4557 -31.4557 -6.7165 -6.7165 -4.6208 -4.6208 2.1052 2.1052 7.8783 7.8783 7.8886 7.8886 8.7345 8.7345 9.2322 9.2322 9.2451 9.2451 14.1940 14.1940 16.4862 16.4862 18.3165 18.3165 19.0599 19.0599 k = 0.0000 0.0000 0.0000 ( 3129 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4557 -31.4557 -6.7165 -6.7165 -4.6208 -4.6208 2.1052 2.1052 7.8783 7.8783 7.8886 7.8886 8.7345 8.7345 9.2322 9.2322 9.2451 9.2451 14.1940 14.1940 16.4862 16.4862 18.3165 18.3165 19.0599 19.0599 k = 0.0000 0.0000 0.0094 ( 3129 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4557 -31.4557 -6.7157 -6.7157 -4.6226 -4.6226 2.1089 2.1089 7.8787 7.8787 7.8890 7.8890 8.7278 8.7278 9.2317 9.2317 9.2446 9.2446 14.1989 14.1989 16.4846 16.4846 18.3191 18.3191 19.0593 19.0593 k = 0.0000 0.0000 0.0187 ( 3129 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4557 -31.4557 -6.7134 -6.7134 -4.6279 -4.6279 2.1199 2.1199 7.8799 7.8799 7.8902 7.8902 8.7079 8.7079 9.2300 9.2300 9.2429 9.2429 14.2135 14.2135 16.4798 16.4798 18.3269 18.3269 19.0576 19.0576 k = 0.0000 0.0000 0.0281 ( 3141 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.7095 -6.7095 -4.6367 -4.6367 2.1382 2.1382 7.8819 7.8819 7.8922 7.8922 8.6750 8.6750 9.2273 9.2273 9.2402 9.2402 14.2376 14.2376 16.4719 16.4719 18.3398 18.3398 19.0548 19.0548 k = 0.0000 0.0000 0.0375 ( 3141 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.7041 -6.7041 -4.6490 -4.6490 2.1638 2.1638 7.8847 7.8847 7.8951 7.8951 8.6295 8.6295 9.2235 9.2235 9.2364 9.2364 14.2707 14.2707 16.4613 16.4613 18.3574 18.3574 19.0511 19.0511 k = 0.0000 0.0000 0.0468 ( 3147 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.6971 -6.6971 -4.6645 -4.6645 2.1965 2.1965 7.8883 7.8883 7.8987 7.8987 8.5722 8.5722 9.2186 9.2186 9.2315 9.2315 14.3121 14.3121 16.4480 16.4480 18.3793 18.3793 19.0465 19.0465 k = 0.0000 0.0000 0.0562 ( 3147 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.6886 -6.6886 -4.6832 -4.6832 2.2361 2.2361 7.8927 7.8927 7.9030 7.9030 8.5036 8.5036 9.2128 9.2128 9.2257 9.2257 14.3613 14.3613 16.4326 16.4326 18.4053 18.4053 19.0411 19.0411 k = 0.0000 0.0000 0.0656 ( 3153 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.6786 -6.6786 -4.7050 -4.7050 2.2826 2.2826 7.8977 7.8977 7.9081 7.9081 8.4245 8.4245 9.2060 9.2060 9.2188 9.2188 14.4174 14.4174 16.4153 16.4153 18.4348 18.4348 19.0353 19.0353 k = 0.0000 0.0000 0.0749 ( 3159 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.6672 -6.6672 -4.7295 -4.7295 2.3356 2.3356 7.9035 7.9035 7.9139 7.9139 8.3358 8.3358 9.1983 9.1983 9.2111 9.2111 14.4795 14.4795 16.3965 16.3965 18.4672 18.4672 19.0290 19.0290 k = 0.0000 0.0000 0.0843 ( 3159 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.6543 -6.6543 -4.7567 -4.7567 2.3950 2.3950 7.9099 7.9099 7.9203 7.9203 8.2384 8.2384 9.1897 9.1897 9.2025 9.2025 14.5469 14.5469 16.3767 16.3767 18.5022 18.5022 19.0225 19.0225 k = 0.0000 0.0000 0.0937 ( 3159 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.6400 -6.6400 -4.7863 -4.7863 2.4606 2.4606 7.9170 7.9170 7.9274 7.9274 8.1330 8.1330 9.1803 9.1803 9.1931 9.1931 14.6185 14.6185 16.3562 16.3562 18.5392 18.5392 19.0159 19.0159 k = 0.0000 0.0000 0.1031 ( 3159 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.6244 -6.6244 -4.8181 -4.8181 2.5321 2.5321 7.9246 7.9246 7.9351 7.9351 8.0206 8.0206 9.1702 9.1702 9.1830 9.1830 14.6936 14.6936 16.3354 16.3354 18.5776 18.5776 19.0095 19.0095 k = 0.0000 0.0000 0.1124 ( 3153 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.6075 -6.6075 -4.8518 -4.8518 2.6092 2.6092 7.9019 7.9019 7.9328 7.9328 7.9432 7.9432 9.1594 9.1594 9.1722 9.1722 14.7713 14.7713 16.3147 16.3147 18.6171 18.6171 19.0033 19.0033 k = 0.0000 0.0000 0.1218 ( 3141 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.5893 -6.5893 -4.8872 -4.8872 2.6917 2.6917 7.7778 7.7778 7.9414 7.9414 7.9519 7.9519 9.1482 9.1482 9.1608 9.1608 14.8507 14.8507 16.2943 16.2943 18.6571 18.6571 18.9974 18.9974 k = 0.0000 0.0000 0.1312 ( 3141 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7463 -31.7463 -31.4614 -31.4614 -31.4558 -31.4558 -6.5700 -6.5700 -4.9240 -4.9240 2.7793 2.7793 7.6489 7.6489 7.9504 7.9504 7.9609 7.9609 9.1364 9.1364 9.1490 9.1490 14.9309 14.9309 16.2747 16.2747 18.6972 18.6972 18.9920 18.9920 k = 0.0000 0.0000 0.1405 ( 3154 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.5496 -6.5496 -4.9619 -4.9619 2.8715 2.8715 7.5160 7.5160 7.9597 7.9597 7.9703 7.9703 9.1243 9.1243 9.1369 9.1369 15.0113 15.0113 16.2561 16.2561 18.7371 18.7371 18.9872 18.9872 k = 0.0000 0.0000 0.1499 ( 3148 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4614 -31.4614 -31.4558 -31.4558 -6.5283 -6.5283 -5.0007 -5.0007 2.9683 2.9683 7.3798 7.3798 7.9693 7.9693 7.9798 7.9798 9.1119 9.1119 9.1245 9.1245 15.0908 15.0908 16.2389 16.2389 18.7763 18.7763 18.9830 18.9830 k = 0.0000 0.0000 0.1593 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.5060 -6.5060 -5.0401 -5.0401 3.0692 3.0692 7.2409 7.2409 7.9790 7.9790 7.9896 7.9896 9.0994 9.0994 9.1119 9.1119 15.1687 15.1687 16.2233 16.2233 18.8146 18.8146 18.9796 18.9796 k = 0.0000 0.0000 0.1686 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.4831 -6.4831 -5.0798 -5.0798 3.1737 3.1737 7.1000 7.1000 7.9888 7.9888 7.9994 7.9994 9.0868 9.0868 9.0993 9.0993 15.2442 15.2442 16.2099 16.2099 18.8516 18.8516 18.9769 18.9769 k = 0.0000 0.0000 0.1780 ( 3172 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.4596 -6.4596 -5.1194 -5.1194 3.2816 3.2816 6.9576 6.9576 7.9986 7.9986 8.0092 8.0092 9.0744 9.0744 9.0868 9.0868 15.3164 15.3164 16.1988 16.1988 18.8871 18.8871 18.9749 18.9749 k = 0.0000 0.0000 0.1874 ( 3172 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.4358 -6.4358 -5.1586 -5.1586 3.3924 3.3924 6.8146 6.8146 8.0082 8.0082 8.0188 8.0188 9.0622 9.0622 9.0746 9.0746 15.3843 15.3843 16.1904 16.1904 18.9208 18.9208 18.9737 18.9737 k = 0.0000 0.0000 0.1967 ( 3154 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.4118 -6.4118 -5.1970 -5.1970 3.5055 3.5055 6.6715 6.6715 8.0175 8.0175 8.0282 8.0282 9.0504 9.0504 9.0628 9.0628 15.4471 15.4471 16.1850 16.1850 18.9527 18.9527 18.9733 18.9733 k = 0.0000 0.0000 0.2061 ( 3154 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.3880 -6.3880 -5.2343 -5.2343 3.6202 3.6202 6.5293 6.5293 8.0265 8.0265 8.0372 8.0372 9.0392 9.0392 9.0515 9.0515 15.5040 15.5040 16.1828 16.1828 18.9735 18.9735 18.9763 18.9763 k = 0.0000 0.0000 0.2155 ( 3154 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.3646 -6.3646 -5.2700 -5.2700 3.7359 3.7359 6.3887 6.3887 8.0349 8.0349 8.0457 8.0457 9.0286 9.0286 9.0409 9.0409 15.5543 15.5543 16.1840 16.1840 18.9743 18.9743 18.9769 18.9769 k = 0.0000 0.0000 0.2248 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.3422 -6.3422 -5.3036 -5.3036 3.8513 3.8513 6.2511 6.2511 8.0428 8.0428 8.0535 8.0535 9.0188 9.0188 9.0311 9.0311 15.5975 15.5975 16.1883 16.1883 18.9757 18.9757 18.9780 18.9780 k = 0.0000 0.0000 0.2342 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.3210 -6.3210 -5.3346 -5.3346 3.9650 3.9650 6.1179 6.1179 8.0499 8.0499 8.0606 8.0606 9.0100 9.0100 9.0222 9.0222 15.6334 15.6334 16.1953 16.1953 18.9774 18.9774 18.9795 18.9795 k = 0.0000 0.0000 0.2436 ( 3166 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.3017 -6.3017 -5.3623 -5.3623 4.0751 4.0751 5.9912 5.9912 8.0561 8.0561 8.0669 8.0669 9.0023 9.0023 9.0145 9.0145 15.6622 15.6622 16.2042 16.2042 18.9793 18.9793 18.9812 18.9812 k = 0.0000 0.0000 0.2529 ( 3166 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2848 -6.2848 -5.3863 -5.3863 4.1784 4.1784 5.8743 5.8743 8.0613 8.0613 8.0722 8.0722 8.9958 8.9958 9.0080 9.0080 15.6843 15.6843 16.2138 16.2138 18.9812 18.9812 18.9830 18.9830 k = 0.0000 0.0000 0.2623 ( 3154 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2708 -6.2708 -5.4057 -5.4057 4.2707 4.2707 5.7714 5.7714 8.0656 8.0656 8.0764 8.0764 8.9906 8.9906 9.0028 9.0028 15.7006 15.7006 16.2229 16.2229 18.9830 18.9830 18.9846 18.9846 k = 0.0000 0.0000 0.2717 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2603 -6.2603 -5.4202 -5.4202 4.3457 4.3457 5.6887 5.6887 8.0686 8.0686 8.0795 8.0795 8.9869 8.9869 8.9990 8.9990 15.7116 15.7116 16.2304 16.2304 18.9845 18.9845 18.9859 18.9859 k = 0.0000 0.0000 0.2811 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2538 -6.2538 -5.4291 -5.4291 4.3957 4.3957 5.6342 5.6342 8.0705 8.0705 8.0813 8.0813 8.9846 8.9846 8.9967 8.9967 15.7179 15.7179 16.2354 16.2354 18.9854 18.9854 18.9867 18.9867 k = 0.0000 0.0000 0.2904 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2516 -6.2516 -5.4321 -5.4321 4.4134 4.4134 5.6149 5.6149 8.0711 8.0711 8.0820 8.0820 8.9838 8.9838 8.9959 8.9959 15.7200 15.7200 16.2371 16.2371 18.9857 18.9857 18.9870 18.9870 k = 0.0000 0.0000 0.2904 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2516 -6.2516 -5.4321 -5.4321 4.4134 4.4134 5.6149 5.6149 8.0711 8.0711 8.0820 8.0820 8.9838 8.9838 8.9959 8.9959 15.7200 15.7200 16.2371 16.2371 18.9857 18.9857 18.9870 18.9870 k = 0.0081 0.0047 0.2904 ( 3164 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2509 -6.2509 -5.4313 -5.4313 4.4141 4.4141 5.6142 5.6142 8.0691 8.0691 8.0799 8.0799 8.9809 8.9809 8.9935 8.9935 15.7238 15.7238 16.2362 16.2362 18.9465 18.9465 18.9893 18.9893 k = 0.0161 0.0093 0.2904 ( 3166 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7465 -31.7465 -31.4615 -31.4615 -31.4559 -31.4559 -6.2486 -6.2486 -5.4291 -5.4291 4.4164 4.4164 5.6120 5.6120 8.0628 8.0628 8.0738 8.0738 8.9695 8.9695 8.9889 8.9889 15.7353 15.7353 16.2337 16.2337 18.8651 18.8651 18.9982 18.9982 k = 0.0242 0.0140 0.2904 ( 3170 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7466 -31.7466 -31.4616 -31.4616 -31.4561 -31.4561 -6.2448 -6.2448 -5.4253 -5.4253 4.4202 4.4202 5.6084 5.6084 8.0521 8.0521 8.0641 8.0641 8.9478 8.9478 8.9840 8.9840 15.7543 15.7543 16.2294 16.2294 18.7719 18.7719 19.0128 19.0128 k = 0.0323 0.0186 0.2904 ( 3162 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7466 -31.7466 -31.4616 -31.4616 -31.4562 -31.4562 -6.2396 -6.2396 -5.4201 -5.4201 4.4254 4.4254 5.6032 5.6032 8.0369 8.0369 8.0510 8.0510 8.9168 8.9168 8.9781 8.9781 15.7804 15.7804 16.2234 16.2234 18.6744 18.6744 19.0329 19.0329 k = 0.0403 0.0233 0.2904 ( 3162 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7468 -31.7468 -31.4616 -31.4616 -31.4564 -31.4564 -6.2328 -6.2328 -5.4134 -5.4134 4.4322 4.4322 5.5965 5.5965 8.0170 8.0170 8.0349 8.0349 8.8771 8.8771 8.9710 8.9710 15.8133 15.8133 16.2156 16.2156 18.5751 18.5751 19.0582 19.0582 k = 0.0484 0.0279 0.2904 ( 3166 PWs) bands (ev): -89.1338 -89.1338 -89.1094 -89.1094 -64.8038 -64.8038 -31.7469 -31.7469 -31.4617 -31.4617 -31.4567 -31.4567 -6.2246 -6.2246 -5.4052 -5.4052 4.4404 4.4404 5.5880 5.5880 7.9929 7.9929 8.0158 8.0158 8.8294 8.8294 8.9624 8.9624 15.8524 15.8524 16.2059 16.2059 18.4749 18.4749 19.0485 19.0485 k = 0.0565 0.0326 0.2904 ( 3166 PWs) bands (ev): -89.1337 -89.1337 -89.1094 -89.1094 -64.8038 -64.8038 -31.7471 -31.7471 -31.4617 -31.4617 -31.4570 -31.4570 -6.2148 -6.2148 -5.3956 -5.3956 4.4500 4.4500 5.5776 5.5776 7.9646 7.9646 7.9939 7.9939 8.7741 8.7741 8.9523 8.9523 15.8972 15.8972 16.1942 16.1942 18.3746 18.3746 19.0342 19.0342 k = 0.0645 0.0372 0.2904 ( 3166 PWs) bands (ev): -89.1337 -89.1337 -89.1095 -89.1095 -64.8037 -64.8037 -31.7473 -31.7473 -31.4618 -31.4618 -31.4574 -31.4574 -6.2036 -6.2036 -5.3845 -5.3845 4.4612 4.4612 5.5653 5.5653 7.9327 7.9327 7.9691 7.9691 8.7117 8.7117 8.9407 8.9407 15.9470 15.9470 16.1805 16.1805 18.2746 18.2746 19.0220 19.0220 k = 0.0726 0.0419 0.2904 ( 3166 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7475 -31.7475 -31.4620 -31.4620 -31.4577 -31.4577 -6.1910 -6.1910 -5.3720 -5.3720 4.4737 4.4737 5.5508 5.5508 7.8974 7.8974 7.9416 7.9416 8.6429 8.6429 8.9276 8.9276 16.0011 16.0011 16.1646 16.1646 18.1754 18.1754 19.0121 19.0121 k = 0.0806 0.0466 0.2904 ( 3168 PWs) bands (ev): -89.1335 -89.1335 -89.1096 -89.1096 -64.8036 -64.8036 -31.7478 -31.7478 -31.4621 -31.4621 -31.4581 -31.4581 -6.1768 -6.1768 -5.3581 -5.3581 4.4876 4.4876 5.5340 5.5340 7.8590 7.8590 7.9116 7.9116 8.5682 8.5682 8.9130 8.9130 16.0586 16.0586 16.1464 16.1464 18.0774 18.0774 19.0043 19.0043 k = 0.0887 0.0512 0.2904 ( 3172 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8035 -64.8035 -31.7481 -31.7481 -31.4623 -31.4623 -31.4585 -31.4585 -6.1612 -6.1612 -5.3428 -5.3428 4.5029 4.5029 5.5147 5.5147 7.8180 7.8180 7.8792 7.8792 8.4884 8.4884 8.8969 8.8969 16.1158 16.1158 16.1288 16.1288 17.9810 17.9810 18.9986 18.9986 k = 0.0968 0.0559 0.2904 ( 3174 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8034 -64.8034 -31.7484 -31.7484 -31.4626 -31.4626 -31.4589 -31.4589 -6.1442 -6.1442 -5.3261 -5.3261 4.5195 4.5195 5.4926 5.4926 7.7745 7.7745 7.8446 7.8446 8.4042 8.4042 8.8793 8.8793 16.1011 16.1011 16.1824 16.1824 17.8865 17.8865 18.9951 18.9951 k = 0.1048 0.0605 0.2904 ( 3182 PWs) bands (ev): -89.1333 -89.1333 -89.1098 -89.1098 -64.8033 -64.8033 -31.7488 -31.7488 -31.4630 -31.4630 -31.4593 -31.4593 -6.1258 -6.1258 -5.3081 -5.3081 4.5374 4.5374 5.4675 5.4675 7.7290 7.7290 7.8079 7.8079 8.3162 8.3162 8.8603 8.8603 16.0746 16.0746 16.2457 16.2457 17.7945 17.7945 18.9936 18.9936 k = 0.1129 0.0652 0.2904 ( 3176 PWs) bands (ev): -89.1332 -89.1332 -89.1099 -89.1099 -64.8032 -64.8032 -31.7491 -31.7491 -31.4634 -31.4634 -31.4595 -31.4595 -6.1059 -6.1059 -5.2888 -5.2888 4.5566 4.5566 5.4392 5.4392 7.6814 7.6814 7.7695 7.7695 8.2254 8.2254 8.8400 8.8400 16.0448 16.0448 16.3095 16.3095 17.7052 17.7052 18.9943 18.9943 k = 0.1210 0.0698 0.2904 ( 3182 PWs) bands (ev): -89.1331 -89.1331 -89.1100 -89.1100 -64.8031 -64.8031 -31.7495 -31.7495 -31.4639 -31.4639 -31.4598 -31.4598 -6.0847 -6.0847 -5.2682 -5.2682 4.5769 4.5769 5.4076 5.4076 7.6318 7.6318 7.7293 7.7293 8.1327 8.1327 8.8184 8.8184 16.0114 16.0114 16.3728 16.3728 17.6192 17.6192 18.9972 18.9972 k = 0.1290 0.0745 0.2904 ( 3186 PWs) bands (ev): -89.1329 -89.1329 -89.1101 -89.1101 -64.8030 -64.8030 -31.7499 -31.7499 -31.4646 -31.4646 -31.4600 -31.4600 -6.0621 -6.0621 -5.2464 -5.2464 4.5983 4.5983 5.3724 5.3724 7.5800 7.5800 7.6877 7.6877 8.0394 8.0394 8.7956 8.7956 15.9743 15.9743 16.4348 16.4348 17.5368 17.5368 19.0023 19.0023 k = 0.1371 0.0792 0.2904 ( 3186 PWs) bands (ev): -89.1328 -89.1328 -89.1102 -89.1102 -64.8029 -64.8029 -31.7504 -31.7504 -31.4653 -31.4653 -31.4602 -31.4602 -6.0381 -6.0381 -5.2234 -5.2234 4.6207 4.6207 5.3334 5.3334 7.5253 7.5253 7.6448 7.6448 7.9470 7.9470 8.7715 8.7715 15.9333 15.9333 16.4947 16.4947 17.4584 17.4584 19.0096 19.0096 k = 0.1452 0.0838 0.2904 ( 3190 PWs) bands (ev): -89.1327 -89.1327 -89.1103 -89.1103 -64.8028 -64.8028 -31.7508 -31.7508 -31.4660 -31.4660 -31.4603 -31.4603 -6.0128 -6.0128 -5.1992 -5.1992 4.6440 4.6440 5.2907 5.2907 7.4667 7.4667 7.6007 7.6007 7.8574 7.8574 8.7465 8.7465 15.8880 15.8880 16.5516 16.5516 17.3843 17.3843 19.0191 19.0191 k = 0.1532 0.0885 0.2904 ( 3186 PWs) bands (ev): -89.1326 -89.1326 -89.1104 -89.1104 -64.8027 -64.8027 -31.7513 -31.7513 -31.4668 -31.4668 -31.4604 -31.4604 -5.9862 -5.9862 -5.1739 -5.1739 4.6680 4.6680 5.2441 5.2441 7.4026 7.4026 7.5556 7.5556 7.7730 7.7730 8.7204 8.7204 15.8386 15.8386 16.6047 16.6047 17.3150 17.3150 19.0308 19.0308 k = 0.1613 0.0931 0.2904 ( 3190 PWs) bands (ev): -89.1324 -89.1324 -89.1105 -89.1105 -64.8025 -64.8025 -31.7518 -31.7518 -31.4677 -31.4677 -31.4605 -31.4605 -5.9583 -5.9583 -5.1475 -5.1475 4.6925 4.6925 5.1937 5.1937 7.3314 7.3314 7.5098 7.5098 7.6962 7.6962 8.6933 8.6933 15.7848 15.7848 16.6532 16.6532 17.2509 17.2509 19.0446 19.0446 k = 0.1694 0.0978 0.2904 ( 3186 PWs) bands (ev): -89.1323 -89.1323 -89.1107 -89.1107 -64.8024 -64.8024 -31.7523 -31.7523 -31.4686 -31.4686 -31.4605 -31.4605 -5.9291 -5.9291 -5.1201 -5.1201 4.7172 4.7172 5.1398 5.1398 7.2521 7.2521 7.4633 7.4633 7.6286 7.6286 8.6655 8.6655 15.7268 15.7268 16.6962 16.6962 17.1925 17.1925 19.0605 19.0605 k = 0.1774 0.1024 0.2904 ( 3186 PWs) bands (ev): -89.1321 -89.1321 -89.1108 -89.1108 -64.8022 -64.8022 -31.7528 -31.7528 -31.4695 -31.4695 -31.4606 -31.4606 -5.8987 -5.8987 -5.0917 -5.0917 4.7414 4.7414 5.0829 5.0829 7.1646 7.1646 7.4163 7.4163 7.5710 7.5710 8.6369 8.6369 15.6647 15.6647 16.7323 16.7323 17.1405 17.1405 19.0782 19.0782 k = 0.1855 0.1071 0.2904 ( 3186 PWs) bands (ev): -89.1320 -89.1320 -89.1109 -89.1109 -64.8021 -64.8021 -31.7534 -31.7534 -31.4705 -31.4705 -31.4606 -31.4606 -5.8671 -5.8671 -5.0625 -5.0625 4.7636 4.7636 5.0245 5.0245 7.0702 7.0702 7.3690 7.3690 7.5225 7.5225 8.6077 8.6077 15.5988 15.5988 16.7598 16.7598 17.0962 17.0962 19.0974 19.0974 k = 0.1935 0.1117 0.2904 ( 3204 PWs) bands (ev): -89.1318 -89.1318 -89.1111 -89.1111 -64.8020 -64.8020 -31.7540 -31.7540 -31.4716 -31.4716 -31.4607 -31.4607 -5.8344 -5.8344 -5.0324 -5.0324 4.7804 4.7804 4.9680 4.9680 6.9706 6.9706 7.3215 7.3215 7.4820 7.4820 8.5780 8.5780 15.5292 15.5292 16.7765 16.7765 17.0616 17.0616 19.1178 19.1178 k = 0.2016 0.1164 0.2904 ( 3204 PWs) bands (ev): -89.1316 -89.1316 -89.1112 -89.1112 -64.8018 -64.8018 -31.7545 -31.7545 -31.4726 -31.4726 -31.4608 -31.4608 -5.8005 -5.8005 -5.0015 -5.0015 4.7812 4.7812 4.9240 4.9240 6.8677 6.8677 7.2739 7.2739 7.4481 7.4481 8.5478 8.5478 15.4565 15.4565 16.7798 16.7798 17.0388 17.0388 19.1391 19.1391 k = 0.2097 0.1211 0.2904 ( 3212 PWs) bands (ev): -89.1315 -89.1315 -89.1114 -89.1114 -64.8017 -64.8017 -31.7551 -31.7551 -31.4737 -31.4737 -31.4608 -31.4608 -5.7656 -5.7656 -4.9699 -4.9699 4.7490 4.7490 4.9094 4.9094 6.7630 6.7630 7.2263 7.2263 7.4198 7.4198 8.5173 8.5173 15.3810 15.3810 16.7693 16.7693 17.0281 17.0281 19.1608 19.1608 k = 0.2177 0.1257 0.2904 ( 3204 PWs) bands (ev): -89.1313 -89.1313 -89.1115 -89.1115 -64.8015 -64.8015 -31.7557 -31.7557 -31.4747 -31.4747 -31.4608 -31.4608 -5.7296 -5.7296 -4.9377 -4.9377 4.6892 4.6892 4.9187 4.9187 6.6579 6.6579 7.1789 7.1789 7.3962 7.3962 8.4865 8.4865 15.3031 15.3031 16.7470 16.7470 17.0270 17.0270 19.1823 19.1823 k = 0.2258 0.1304 0.2904 ( 3204 PWs) bands (ev): -89.1311 -89.1311 -89.1117 -89.1117 -64.8014 -64.8014 -31.7563 -31.7563 -31.4758 -31.4758 -31.4608 -31.4608 -5.6926 -5.6926 -4.9049 -4.9049 4.6169 4.6169 4.9366 4.9366 6.5536 6.5536 7.1318 7.1318 7.3766 7.3766 8.4555 8.4555 15.2232 15.2232 16.7167 16.7167 17.0318 17.0318 19.2033 19.2033 k = 0.2339 0.1350 0.2904 ( 3204 PWs) bands (ev): -89.1309 -89.1309 -89.1118 -89.1118 -64.8012 -64.8012 -31.7570 -31.7570 -31.4768 -31.4768 -31.4608 -31.4608 -5.6546 -5.6546 -4.8716 -4.8716 4.5389 4.5389 4.9563 4.9563 6.4512 6.4512 7.0850 7.0850 7.3605 7.3605 8.4245 8.4245 15.1418 15.1418 16.6815 16.6815 17.0395 17.0395 19.2232 19.2232 k = 0.2419 0.1397 0.2904 ( 3208 PWs) bands (ev): -89.1307 -89.1307 -89.1120 -89.1120 -64.8010 -64.8010 -31.7576 -31.7576 -31.4779 -31.4779 -31.4609 -31.4609 -5.6157 -5.6157 -4.8380 -4.8380 4.4573 4.4573 4.9748 4.9748 6.3522 6.3522 7.0388 7.0388 7.3474 7.3474 8.3935 8.3935 15.0592 15.0592 16.6432 16.6432 17.0481 17.0481 19.2414 19.2414 k = 0.2500 0.1443 0.2904 ( 3200 PWs) bands (ev): -89.1305 -89.1305 -89.1122 -89.1122 -64.8009 -64.8009 -31.7582 -31.7582 -31.4790 -31.4790 -31.4608 -31.4608 -5.5760 -5.5760 -4.8040 -4.8040 4.3734 4.3734 4.9903 4.9903 6.2578 6.2578 6.9931 6.9931 7.3370 7.3370 8.3626 8.3626 14.9759 14.9759 16.6028 16.6028 17.0568 17.0568 19.2577 19.2577 k = 0.2581 0.1490 0.2904 ( 3196 PWs) bands (ev): -89.1303 -89.1303 -89.1124 -89.1124 -64.8007 -64.8007 -31.7588 -31.7588 -31.4800 -31.4800 -31.4609 -31.4609 -5.5355 -5.5355 -4.7699 -4.7699 4.2880 4.2880 5.0010 5.0010 6.1698 6.1698 6.9481 6.9481 7.3290 7.3290 8.3318 8.3318 14.8921 14.8921 16.5607 16.5607 17.0653 17.0653 19.2716 19.2716 k = 0.2661 0.1536 0.2904 ( 3200 PWs) bands (ev): -89.1301 -89.1301 -89.1125 -89.1125 -64.8006 -64.8006 -31.7595 -31.7595 -31.4811 -31.4811 -31.4609 -31.4609 -5.4943 -5.4943 -4.7356 -4.7356 4.2016 4.2016 5.0050 5.0050 6.0902 6.0902 6.9038 6.9038 7.3229 7.3229 8.3014 8.3014 14.8082 14.8082 16.5174 16.5174 17.0734 17.0734 19.2828 19.2828 k = 0.2742 0.1583 0.2904 ( 3200 PWs) bands (ev): -89.1299 -89.1299 -89.1127 -89.1127 -64.8004 -64.8004 -31.7601 -31.7601 -31.4822 -31.4822 -31.4609 -31.4609 -5.4524 -5.4524 -4.7014 -4.7014 4.1146 4.1146 5.0004 5.0004 6.0209 6.0209 6.8604 6.8604 7.3186 7.3186 8.2713 8.2713 14.7244 14.7244 16.4730 16.4730 17.0812 17.0812 19.2912 19.2912 k = 0.2823 0.1630 0.2904 ( 3196 PWs) bands (ev): -89.1297 -89.1297 -89.1129 -89.1129 -64.8002 -64.8002 -31.7608 -31.7608 -31.4832 -31.4832 -31.4609 -31.4609 -5.4100 -5.4100 -4.6673 -4.6673 4.0276 4.0276 4.9852 4.9852 5.9640 5.9640 6.8180 6.8180 7.3158 7.3158 8.2416 8.2416 14.6412 14.6412 16.4276 16.4276 17.0887 17.0887 19.2965 19.2965 k = 0.2903 0.1676 0.2904 ( 3192 PWs) bands (ev): -89.1295 -89.1295 -89.1131 -89.1131 -64.8001 -64.8001 -31.7614 -31.7614 -31.4842 -31.4842 -31.4608 -31.4608 -5.3670 -5.3670 -4.6334 -4.6334 3.9408 3.9408 4.9580 4.9580 5.9210 5.9210 6.7765 6.7765 7.3142 7.3142 8.2124 8.2124 14.5586 14.5586 16.3814 16.3814 17.0961 17.0961 19.2987 19.2987 k = 0.2984 0.1723 0.2904 ( 3192 PWs) bands (ev): -89.1293 -89.1293 -89.1133 -89.1133 -64.7999 -64.7999 -31.7620 -31.7620 -31.4853 -31.4853 -31.4608 -31.4608 -5.3236 -5.3236 -4.5999 -4.5999 3.8547 3.8547 4.9186 4.9186 5.8924 5.8924 6.7361 6.7361 7.3137 7.3137 8.1838 8.1838 14.4770 14.4770 16.3346 16.3346 17.1035 17.1035 19.2979 19.2979 k = 0.3065 0.1769 0.2904 ( 3198 PWs) bands (ev): -89.1291 -89.1291 -89.1135 -89.1135 -64.7998 -64.7998 -31.7627 -31.7627 -31.4863 -31.4863 -31.4608 -31.4608 -5.2798 -5.2798 -4.5668 -4.5668 3.7696 3.7696 4.8676 4.8676 5.8774 5.8774 6.6968 6.6968 7.3139 7.3139 8.1558 8.1558 14.3966 14.3966 16.2873 16.2873 17.1109 17.1109 19.2941 19.2941 k = 0.3145 0.1816 0.2904 ( 3194 PWs) bands (ev): -89.1289 -89.1289 -89.1137 -89.1137 -64.7996 -64.7996 -31.7633 -31.7633 -31.4872 -31.4872 -31.4608 -31.4608 -5.2358 -5.2358 -4.5344 -4.5344 3.6859 3.6859 4.8067 4.8067 5.8745 5.8745 6.6587 6.6587 7.3148 7.3148 8.1285 8.1285 14.3176 14.3176 16.2398 16.2398 17.1184 17.1184 19.2876 19.2876 k = 0.3226 0.1862 0.2904 ( 3194 PWs) bands (ev): -89.1286 -89.1286 -89.1139 -89.1139 -64.7995 -64.7995 -31.7639 -31.7639 -31.4882 -31.4882 -31.4608 -31.4608 -5.1916 -5.1916 -4.5026 -4.5026 3.6038 3.6038 4.7382 4.7382 5.8816 5.8816 6.6218 6.6218 7.3162 7.3162 8.1019 8.1019 14.2402 14.2402 16.1921 16.1921 17.1261 17.1261 19.2784 19.2784 k = 0.3306 0.1909 0.2904 ( 3194 PWs) bands (ev): -89.1284 -89.1284 -89.1141 -89.1141 -64.7994 -64.7994 -31.7645 -31.7645 -31.4891 -31.4891 -31.4608 -31.4608 -5.1474 -5.1474 -4.4718 -4.4718 3.5236 3.5236 4.6642 4.6642 5.8966 5.8966 6.5863 6.5863 7.3178 7.3178 8.0762 8.0762 14.1647 14.1647 16.1447 16.1447 17.1340 17.1340 19.2668 19.2668 k = 0.3387 0.1956 0.2904 ( 3194 PWs) bands (ev): -89.1282 -89.1282 -89.1143 -89.1143 -64.7992 -64.7992 -31.7651 -31.7651 -31.4900 -31.4900 -31.4608 -31.4608 -5.1033 -5.1033 -4.4419 -4.4419 3.4456 3.4456 4.5865 4.5865 5.9177 5.9177 6.5521 6.5521 7.3195 7.3195 8.0513 8.0513 14.0911 14.0911 16.0976 16.0976 17.1421 17.1421 19.2530 19.2530 k = 0.3468 0.2002 0.2904 ( 3198 PWs) bands (ev): -89.1280 -89.1280 -89.1145 -89.1145 -64.7991 -64.7991 -31.7657 -31.7657 -31.4909 -31.4909 -31.4608 -31.4608 -5.0594 -5.0594 -4.4131 -4.4131 3.3702 3.3702 4.5069 4.5069 5.9434 5.9434 6.5193 6.5193 7.3213 7.3213 8.0273 8.0273 14.0197 14.0197 16.0511 16.0511 17.1504 17.1504 19.2374 19.2374 k = 0.3548 0.2049 0.2904 ( 3200 PWs) bands (ev): -89.1278 -89.1278 -89.1147 -89.1147 -64.7990 -64.7990 -31.7662 -31.7662 -31.4917 -31.4917 -31.4608 -31.4608 -5.0157 -5.0157 -4.3856 -4.3856 3.2974 3.2974 4.4265 4.4265 5.9724 5.9724 6.4879 6.4879 7.3229 7.3229 8.0043 8.0043 13.9507 13.9507 16.0054 16.0054 17.1588 17.1588 19.2203 19.2203 k = 0.3629 0.2095 0.2904 ( 3200 PWs) bands (ev): -89.1276 -89.1276 -89.1149 -89.1149 -64.7988 -64.7988 -31.7668 -31.7668 -31.4925 -31.4925 -31.4608 -31.4608 -4.9725 -4.9725 -4.3595 -4.3595 3.2276 3.2276 4.3464 4.3464 6.0038 6.0038 6.4580 6.4580 7.3243 7.3243 7.9823 7.9823 13.8842 13.8842 15.9608 15.9608 17.1674 17.1674 19.2019 19.2019 k = 0.3710 0.2142 0.2904 ( 3194 PWs) bands (ev): -89.1274 -89.1274 -89.1151 -89.1151 -64.7987 -64.7987 -31.7673 -31.7673 -31.4933 -31.4933 -31.4608 -31.4608 -4.9299 -4.9299 -4.3348 -4.3348 3.1609 3.1609 4.2675 4.2675 6.0368 6.0368 6.4297 6.4297 7.3253 7.3253 7.9613 7.9613 13.8205 13.8205 15.9174 15.9174 17.1761 17.1761 19.1825 19.1825 k = 0.3790 0.2188 0.2904 ( 3194 PWs) bands (ev): -89.1271 -89.1271 -89.1153 -89.1153 -64.7986 -64.7986 -31.7678 -31.7678 -31.4940 -31.4940 -31.4608 -31.4608 -4.8881 -4.8881 -4.3117 -4.3117 3.0976 3.0976 4.1905 4.1905 6.0708 6.0708 6.4029 6.4029 7.3260 7.3260 7.9414 7.9414 13.7596 13.7596 15.8756 15.8756 17.1848 17.1848 19.1625 19.1625 k = 0.3871 0.2235 0.2904 ( 3198 PWs) bands (ev): -89.1269 -89.1269 -89.1155 -89.1155 -64.7985 -64.7985 -31.7682 -31.7682 -31.4947 -31.4947 -31.4608 -31.4608 -4.8472 -4.8472 -4.2904 -4.2904 3.0378 3.0378 4.1159 4.1159 6.1052 6.1052 6.3777 6.3777 7.3262 7.3262 7.9226 7.9226 13.7018 13.7018 15.8354 15.8354 17.1935 17.1935 19.1422 19.1422 k = 0.3952 0.2281 0.2904 ( 3198 PWs) bands (ev): -89.1267 -89.1267 -89.1156 -89.1156 -64.7984 -64.7984 -31.7687 -31.7687 -31.4953 -31.4953 -31.4607 -31.4607 -4.8074 -4.8074 -4.2708 -4.2708 2.9817 2.9817 4.0443 4.0443 6.1394 6.1394 6.3541 6.3541 7.3259 7.3259 7.9050 7.9050 13.6472 13.6472 15.7972 15.7972 17.2020 17.2020 19.1218 19.1218 k = 0.4032 0.2328 0.2904 ( 3198 PWs) bands (ev): -89.1266 -89.1266 -89.1158 -89.1158 -64.7983 -64.7983 -31.7691 -31.7691 -31.4960 -31.4960 -31.4607 -31.4607 -4.7688 -4.7688 -4.2531 -4.2531 2.9295 2.9295 3.9760 3.9760 6.1732 6.1732 6.3321 6.3321 7.3252 7.3252 7.8886 7.8886 13.5960 13.5960 15.7610 15.7610 17.2104 17.2104 19.1017 19.1017 k = 0.4113 0.2375 0.2904 ( 3198 PWs) bands (ev): -89.1264 -89.1264 -89.1160 -89.1160 -64.7982 -64.7982 -31.7695 -31.7695 -31.4965 -31.4965 -31.4607 -31.4607 -4.7318 -4.7318 -4.2373 -4.2373 2.8812 2.8812 3.9117 3.9117 6.2061 6.2061 6.3119 6.3119 7.3239 7.3239 7.8734 7.8734 13.5482 13.5482 15.7270 15.7270 17.2185 17.2185 19.0821 19.0821 k = 0.4194 0.2421 0.2904 ( 3198 PWs) bands (ev): -89.1262 -89.1262 -89.1161 -89.1161 -64.7981 -64.7981 -31.7699 -31.7699 -31.4970 -31.4970 -31.4607 -31.4607 -4.6965 -4.6965 -4.2234 -4.2234 2.8369 2.8369 3.8515 3.8515 6.2376 6.2376 6.2934 6.2934 7.3222 7.3222 7.8594 7.8594 13.5041 13.5041 15.6955 15.6955 17.2263 17.2263 19.0632 19.0632 k = 0.4274 0.2468 0.2904 ( 3202 PWs) bands (ev): -89.1260 -89.1260 -89.1163 -89.1163 -64.7981 -64.7981 -31.7702 -31.7702 -31.4975 -31.4975 -31.4607 -31.4607 -4.6631 -4.6631 -4.2115 -4.2115 2.7967 2.7967 3.7958 3.7958 6.2665 6.2665 6.2776 6.2776 7.3202 7.3202 7.8467 7.8467 13.4638 13.4638 15.6665 15.6665 17.2337 17.2337 19.0453 19.0453 k = 0.4355 0.2514 0.2904 ( 3202 PWs) bands (ev): -89.1259 -89.1259 -89.1164 -89.1164 -64.7980 -64.7980 -31.7705 -31.7705 -31.4979 -31.4979 -31.4607 -31.4607 -4.6319 -4.6319 -4.2015 -4.2015 2.7608 2.7608 3.7451 3.7451 6.2607 6.2607 6.2963 6.2963 7.3178 7.3178 7.8353 7.8353 13.4273 13.4273 15.6402 15.6402 17.2405 17.2405 19.0286 19.0286 k = 0.4435 0.2561 0.2904 ( 3202 PWs) bands (ev): -89.1257 -89.1257 -89.1166 -89.1166 -64.7980 -64.7980 -31.7708 -31.7708 -31.4983 -31.4983 -31.4607 -31.4607 -4.6033 -4.6033 -4.1932 -4.1932 2.7290 2.7290 3.6995 3.6995 6.2475 6.2475 6.3219 6.3219 7.3153 7.3153 7.8251 7.8251 13.3949 13.3949 15.6167 15.6167 17.2468 17.2468 19.0134 19.0134 k = 0.4516 0.2607 0.2904 ( 3204 PWs) bands (ev): -89.1256 -89.1256 -89.1167 -89.1167 -64.7979 -64.7979 -31.7710 -31.7710 -31.4986 -31.4986 -31.4607 -31.4607 -4.5775 -4.5775 -4.1867 -4.1867 2.7015 2.7015 3.6594 3.6594 6.2359 6.2359 6.3449 6.3449 7.3126 7.3126 7.8163 7.8163 13.3666 13.3666 15.5961 15.5961 17.2524 17.2524 18.9998 18.9998 k = 0.4597 0.2654 0.2904 ( 3214 PWs) bands (ev): -89.1255 -89.1255 -89.1168 -89.1168 -64.7979 -64.7979 -31.7712 -31.7712 -31.4989 -31.4989 -31.4607 -31.4607 -4.5548 -4.5548 -4.1817 -4.1817 2.6782 2.6782 3.6250 3.6250 6.2260 6.2260 6.3651 6.3651 7.3101 7.3101 7.8088 7.8088 13.3424 13.3424 15.5785 15.5785 17.2573 17.2573 18.9880 18.9880 k = 0.4677 0.2701 0.2904 ( 3214 PWs) bands (ev): -89.1254 -89.1254 -89.1169 -89.1169 -64.7978 -64.7978 -31.7714 -31.7714 -31.4992 -31.4992 -31.4607 -31.4607 -4.5355 -4.5355 -4.1781 -4.1781 2.6592 2.6592 3.5965 3.5965 6.2179 6.2179 6.3821 6.3821 7.3077 7.3077 7.8027 7.8027 13.3226 13.3226 15.5641 15.5641 17.2614 17.2614 18.9782 18.9782 k = 0.4758 0.2747 0.2904 ( 3210 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7715 -31.7715 -31.4993 -31.4993 -31.4607 -31.4607 -4.5201 -4.5201 -4.1756 -4.1756 2.6444 2.6444 3.5741 3.5741 6.2116 6.2116 6.3956 6.3956 7.3057 7.3057 7.7979 7.7979 13.3071 13.3071 15.5527 15.5527 17.2647 17.2647 18.9704 18.9704 k = 0.4839 0.2794 0.2904 ( 3212 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4607 -31.4607 -4.5089 -4.5089 -4.1740 -4.1740 2.6339 2.6339 3.5580 3.5580 6.2071 6.2071 6.4054 6.4054 7.3042 7.3042 7.7945 7.7945 13.2960 13.2960 15.5446 15.5446 17.2670 17.2670 18.9648 18.9648 k = 0.4919 0.2840 0.2904 ( 3216 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5020 -4.5020 -4.1731 -4.1731 2.6276 2.6276 3.5483 3.5483 6.2044 6.2044 6.4114 6.4114 7.3032 7.3032 7.7925 7.7925 13.2893 13.2893 15.5397 15.5397 17.2684 17.2684 18.9613 18.9613 k = 0.5000 0.2887 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.4997 -4.4997 -4.1728 -4.1728 2.6255 2.6255 3.5451 3.5451 6.2035 6.2035 6.4133 6.4133 7.3029 7.3029 7.7918 7.7918 13.2871 13.2871 15.5381 15.5381 17.2689 17.2689 18.9602 18.9602 k = 0.5000 0.2887 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.4997 -4.4997 -4.1728 -4.1728 2.6255 2.6255 3.5451 3.5451 6.2035 6.2035 6.4133 6.4133 7.3029 7.3029 7.7918 7.7918 13.2871 13.2871 15.5381 15.5381 17.2689 17.2689 18.9602 18.9602 k = 0.4954 0.2967 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.4992 -4.4992 -4.1726 -4.1726 2.6263 2.6263 3.5459 3.5459 6.1973 6.1973 6.4137 6.4137 7.3055 7.3055 7.7877 7.7877 13.2910 13.2910 15.5401 15.5401 17.2731 17.2731 18.9606 18.9606 k = 0.4907 0.3047 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4608 -31.4608 -4.4978 -4.4978 -4.1717 -4.1717 2.6288 2.6288 3.5484 3.5484 6.1789 6.1789 6.4146 6.4146 7.3133 7.3133 7.7756 7.7756 13.3028 13.3028 15.5460 15.5460 17.2859 17.2859 18.9617 18.9617 k = 0.4861 0.3127 0.2904 ( 3212 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7717 -31.7717 -31.4996 -31.4996 -31.4608 -31.4608 -4.4956 -4.4956 -4.1703 -4.1703 2.6330 2.6330 3.5525 3.5525 6.1491 6.1491 6.4161 6.4161 7.3254 7.3254 7.7555 7.7555 13.3223 13.3223 15.5558 15.5558 17.3073 17.3073 18.9629 18.9629 k = 0.4815 0.3208 0.2904 ( 3212 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7717 -31.7717 -31.4996 -31.4996 -31.4609 -31.4609 -4.4924 -4.4924 -4.1684 -4.1684 2.6388 2.6388 3.5583 3.5583 6.1088 6.1088 6.4180 6.4180 7.3412 7.3412 7.7279 7.7279 13.3493 13.3493 15.5689 15.5689 17.3372 17.3372 18.9637 18.9637 k = 0.4769 0.3288 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4610 -31.4610 -4.4883 -4.4883 -4.1660 -4.1660 2.6463 2.6463 3.5657 3.5657 6.0593 6.0593 6.4204 6.4204 7.3596 7.3596 7.6931 7.6931 13.3837 13.3837 15.5850 15.5850 17.3758 17.3758 18.9627 18.9627 k = 0.4722 0.3368 0.2904 ( 3206 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4611 -31.4611 -4.4834 -4.4834 -4.1630 -4.1630 2.6555 2.6555 3.5748 3.5748 6.0018 6.0018 6.4230 6.4230 7.3796 7.3796 7.6516 7.6516 13.4251 13.4251 15.6036 15.6036 17.4230 17.4230 18.9585 18.9585 k = 0.4676 0.3448 0.2904 ( 3198 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4612 -31.4612 -4.4776 -4.4776 -4.1596 -4.1596 2.6662 2.6662 3.5854 3.5854 5.9374 5.9374 6.4255 6.4255 7.4003 7.4003 7.6041 7.6041 13.4731 13.4731 15.6241 15.6241 17.4789 17.4789 18.9491 18.9491 k = 0.4630 0.3528 0.2904 ( 3202 PWs) bands (ev): -89.1250 -89.1250 -89.1173 -89.1173 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4614 -31.4614 -4.4709 -4.4709 -4.1557 -4.1557 2.6786 2.6786 3.5977 3.5977 5.8673 5.8673 6.4278 6.4278 7.4211 7.4211 7.5514 7.5514 13.5273 13.5273 15.6459 15.6459 17.5432 17.5432 18.9322 18.9322 k = 0.4583 0.3608 0.2904 ( 3198 PWs) bands (ev): -89.1250 -89.1250 -89.1173 -89.1173 -64.7977 -64.7977 -31.7718 -31.7718 -31.4996 -31.4996 -31.4615 -31.4615 -4.4634 -4.4634 -4.1514 -4.1514 2.6926 2.6926 3.6115 3.6115 5.7924 5.7924 6.4294 6.4294 7.4412 7.4412 7.4945 7.4945 13.5873 13.5873 15.6686 15.6686 17.6159 17.6159 18.9059 18.9059 k = 0.4537 0.3689 0.2904 ( 3198 PWs) bands (ev): -89.1249 -89.1249 -89.1174 -89.1174 -64.7976 -64.7976 -31.7719 -31.7719 -31.4997 -31.4997 -31.4617 -31.4617 -4.4552 -4.4552 -4.1468 -4.1468 2.7081 2.7081 3.6269 3.6269 5.7135 5.7135 6.4298 6.4298 7.4326 7.4326 7.4620 7.4620 13.6526 13.6526 15.6915 15.6915 17.6966 17.6966 18.8684 18.8684 k = 0.4491 0.3769 0.2904 ( 3202 PWs) bands (ev): -89.1248 -89.1248 -89.1175 -89.1175 -64.7976 -64.7976 -31.7719 -31.7719 -31.4997 -31.4997 -31.4619 -31.4619 -4.4461 -4.4461 -4.1417 -4.1417 2.7252 2.7252 3.6439 3.6439 5.6315 5.6315 6.4283 6.4283 7.3707 7.3707 7.4794 7.4794 13.7228 13.7228 15.7142 15.7142 17.7849 17.7849 18.8190 18.8190 k = 0.4444 0.3849 0.2904 ( 3198 PWs) bands (ev): -89.1247 -89.1247 -89.1175 -89.1175 -64.7976 -64.7976 -31.7719 -31.7719 -31.4997 -31.4997 -31.4621 -31.4621 -4.4363 -4.4363 -4.1364 -4.1364 2.7438 2.7438 3.6623 3.6623 5.5470 5.5470 6.4240 6.4240 7.3076 7.3076 7.4958 7.4958 13.7972 13.7972 15.7364 15.7364 17.8804 17.8804 18.7583 18.7583 k = 0.4398 0.3929 0.2904 ( 3198 PWs) bands (ev): -89.1247 -89.1247 -89.1176 -89.1176 -64.7976 -64.7976 -31.7720 -31.7720 -31.4998 -31.4998 -31.4623 -31.4623 -4.4257 -4.4257 -4.1308 -4.1308 2.7639 2.7639 3.6822 3.6822 5.4606 5.4606 6.4156 6.4156 7.2456 7.2456 7.5105 7.5105 13.8755 13.8755 15.7576 15.7576 17.9822 17.9822 18.6876 18.6876 k = 0.4352 0.4009 0.2904 ( 3202 PWs) bands (ev): -89.1246 -89.1246 -89.1177 -89.1177 -64.7975 -64.7975 -31.7721 -31.7721 -31.4998 -31.4998 -31.4626 -31.4626 -4.4145 -4.4145 -4.1251 -4.1251 2.7855 2.7855 3.7036 3.7036 5.3730 5.3730 6.4019 6.4019 7.1865 7.1865 7.5234 7.5234 13.9571 13.9571 15.7775 15.7775 18.0897 18.0897 18.6088 18.6088 k = 0.4306 0.4090 0.2904 ( 3206 PWs) bands (ev): -89.1245 -89.1245 -89.1178 -89.1178 -64.7975 -64.7975 -31.7721 -31.7721 -31.4999 -31.4999 -31.4628 -31.4628 -4.4027 -4.4027 -4.1192 -4.1192 2.8084 2.8084 3.7264 3.7264 5.2846 5.2846 6.3810 6.3810 7.1327 7.1327 7.5343 7.5343 14.0415 14.0415 15.7960 15.7960 18.2020 18.2020 18.5238 18.5238 k = 0.4259 0.4170 0.2904 ( 3206 PWs) bands (ev): -89.1244 -89.1244 -89.1179 -89.1179 -64.7975 -64.7975 -31.7722 -31.7722 -31.4999 -31.4999 -31.4630 -31.4630 -4.3902 -4.3902 -4.1132 -4.1132 2.8326 2.8326 3.7504 3.7504 5.1959 5.1959 6.3515 6.3515 7.0861 7.0861 7.5433 7.5433 14.1282 14.1282 15.8129 15.8129 18.3179 18.3179 18.4343 18.4343 k = 0.4213 0.4250 0.2904 ( 3198 PWs) bands (ev): -89.1242 -89.1242 -89.1180 -89.1180 -64.7974 -64.7974 -31.7722 -31.7722 -31.5000 -31.5000 -31.4632 -31.4632 -4.3771 -4.3771 -4.1072 -4.1072 2.8581 2.8581 3.7758 3.7758 5.1076 5.1076 6.3122 6.3122 7.0484 7.0484 7.5503 7.5503 14.2167 14.2167 15.8279 15.8279 18.3418 18.3418 18.4364 18.4364 k = 0.4167 0.4330 0.2904 ( 3190 PWs) bands (ev): -89.1241 -89.1241 -89.1181 -89.1181 -64.7974 -64.7974 -31.7723 -31.7723 -31.5000 -31.5000 -31.4635 -31.4635 -4.3636 -4.3636 -4.1013 -4.1013 2.8847 2.8847 3.8024 3.8024 5.0199 5.0199 6.2627 6.2627 7.0206 7.0206 7.5552 7.5552 14.3066 14.3066 15.8410 15.8410 18.2477 18.2477 18.5560 18.5560 k = 0.4120 0.4410 0.2904 ( 3190 PWs) bands (ev): -89.1240 -89.1240 -89.1182 -89.1182 -64.7974 -64.7974 -31.7723 -31.7723 -31.5001 -31.5001 -31.4637 -31.4637 -4.3496 -4.3496 -4.0956 -4.0956 2.9125 2.9125 3.8301 3.8301 4.9334 4.9334 6.2035 6.2035 7.0024 7.0024 7.5582 7.5582 14.3974 14.3974 15.8520 15.8520 18.1531 18.1531 18.6751 18.6751 k = 0.4074 0.4491 0.2904 ( 3188 PWs) bands (ev): -89.1239 -89.1239 -89.1184 -89.1184 -64.7973 -64.7973 -31.7724 -31.7724 -31.5001 -31.5001 -31.4639 -31.4639 -4.3351 -4.3351 -4.0900 -4.0900 2.9411 2.9411 3.8588 3.8588 4.8486 4.8486 6.1361 6.1361 6.9930 6.9930 7.5591 7.5591 14.4887 14.4887 15.8609 15.8609 18.0586 18.0586 18.7922 18.7922 k = 0.4028 0.4571 0.2904 ( 3188 PWs) bands (ev): -89.1237 -89.1237 -89.1185 -89.1185 -64.7973 -64.7973 -31.7725 -31.7725 -31.5002 -31.5002 -31.4641 -31.4641 -4.3203 -4.3203 -4.0847 -4.0847 2.9706 2.9706 3.8883 3.8883 4.7658 4.7658 6.0622 6.0622 6.9911 6.9911 7.5581 7.5581 14.5801 14.5801 15.8674 15.8674 17.9652 17.9652 18.9054 18.9054 k = 0.3981 0.4651 0.2904 ( 3188 PWs) bands (ev): -89.1236 -89.1236 -89.1186 -89.1186 -64.7973 -64.7973 -31.7725 -31.7725 -31.5003 -31.5003 -31.4643 -31.4643 -4.3052 -4.3052 -4.0799 -4.0799 3.0007 3.0007 3.9186 3.9186 4.6856 4.6856 5.9834 5.9834 6.9955 6.9955 7.5551 7.5551 14.6712 14.6712 15.8716 15.8716 17.8734 17.8734 19.0127 19.0127 k = 0.3935 0.4731 0.2904 ( 3184 PWs) bands (ev): -89.1234 -89.1234 -89.1188 -89.1188 -64.7972 -64.7972 -31.7726 -31.7726 -31.5004 -31.5004 -31.4645 -31.4645 -4.2899 -4.2899 -4.0755 -4.0755 3.0313 3.0313 3.9495 3.9495 4.6084 4.6084 5.9015 5.9015 7.0049 7.0049 7.5501 7.5501 14.7615 14.7615 15.8733 15.8733 17.7839 17.7839 19.1121 19.1121 k = 0.3889 0.4811 0.2904 ( 3188 PWs) bands (ev): -89.1233 -89.1233 -89.1189 -89.1189 -64.7972 -64.7972 -31.7727 -31.7727 -31.5005 -31.5005 -31.4647 -31.4647 -4.2744 -4.2744 -4.0716 -4.0716 3.0620 3.0620 3.9806 3.9806 4.5348 4.5348 5.8178 5.8178 7.0183 7.0183 7.5433 7.5433 14.8507 14.8507 15.8724 15.8724 17.6972 17.6972 19.2017 19.2017 k = 0.3843 0.4891 0.2904 ( 3188 PWs) bands (ev): -89.1231 -89.1231 -89.1191 -89.1191 -64.7972 -64.7972 -31.7727 -31.7727 -31.5005 -31.5005 -31.4649 -31.4649 -4.2588 -4.2588 -4.0685 -4.0685 3.0926 3.0926 4.0117 4.0117 4.4653 4.4653 5.7338 5.7338 7.0351 7.0351 7.5345 7.5345 14.9384 14.9384 15.8689 15.8689 17.6137 17.6137 19.2799 19.2799 k = 0.3796 0.4972 0.2904 ( 3196 PWs) bands (ev): -89.1230 -89.1230 -89.1192 -89.1192 -64.7971 -64.7971 -31.7728 -31.7728 -31.5006 -31.5006 -31.4651 -31.4651 -4.2432 -4.2432 -4.0660 -4.0660 3.1227 3.1227 4.0424 4.0424 4.4006 4.4006 5.6507 5.6507 7.0545 7.0545 7.5238 7.5238 15.0241 15.0241 15.8627 15.8627 17.5341 17.5341 19.3456 19.3456 k = 0.3750 0.5052 0.2904 ( 3188 PWs) bands (ev): -89.1228 -89.1228 -89.1194 -89.1194 -64.7971 -64.7971 -31.7729 -31.7729 -31.5007 -31.5007 -31.4652 -31.4652 -4.2276 -4.2276 -4.0645 -4.0645 3.1518 3.1518 4.0723 4.0723 4.3412 4.3412 5.5695 5.5695 7.0761 7.0761 7.5113 7.5113 15.1075 15.1075 15.8538 15.8538 17.4589 17.4589 19.3986 19.3986 k = 0.3704 0.5132 0.2904 ( 3188 PWs) bands (ev): -89.1226 -89.1226 -89.1196 -89.1196 -64.7971 -64.7971 -31.7729 -31.7729 -31.5008 -31.5008 -31.4654 -31.4654 -4.2122 -4.2122 -4.0638 -4.0638 3.1794 3.1794 4.1007 4.1007 4.2880 4.2880 5.4916 5.4916 7.0994 7.0994 7.4969 7.4969 15.1880 15.1880 15.8421 15.8421 17.3887 17.3887 19.4393 19.4393 k = 0.3657 0.5212 0.2904 ( 3188 PWs) bands (ev): -89.1224 -89.1224 -89.1197 -89.1197 -64.7971 -64.7971 -31.7730 -31.7730 -31.5009 -31.5009 -31.4655 -31.4655 -4.1969 -4.1969 -4.0642 -4.0642 3.2050 3.2050 4.1269 4.1269 4.2417 4.2417 5.4180 5.4180 7.1242 7.1242 7.4808 7.4808 15.2651 15.2651 15.8277 15.8277 17.3241 17.3241 19.4690 19.4690 k = 0.3611 0.5292 0.2904 ( 3188 PWs) bands (ev): -89.1223 -89.1223 -89.1199 -89.1199 -64.7970 -64.7970 -31.7731 -31.7731 -31.5009 -31.5009 -31.4656 -31.4656 -4.1820 -4.1820 -4.0657 -4.0657 3.2279 3.2279 4.1501 4.1501 4.2032 4.2032 5.3501 5.3501 7.1502 7.1502 7.4628 7.4628 15.3382 15.3382 15.8105 15.8105 17.2657 17.2657 19.4894 19.4894 k = 0.3565 0.5373 0.2904 ( 3204 PWs) bands (ev): -89.1221 -89.1221 -89.1201 -89.1201 -64.7970 -64.7970 -31.7731 -31.7731 -31.5010 -31.5010 -31.4657 -31.4657 -4.1674 -4.1674 -4.0685 -4.0685 3.2476 3.2476 4.1688 4.1688 4.1733 4.1733 5.2894 5.2894 7.1771 7.1771 7.4431 7.4431 15.4067 15.4067 15.7907 15.7907 17.2144 17.2144 19.5023 19.5023 k = 0.3519 0.5453 0.2904 ( 3206 PWs) bands (ev): -89.1219 -89.1219 -89.1203 -89.1203 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.1533 -4.1533 -4.0725 -4.0725 3.2634 3.2634 4.1521 4.1521 4.1826 4.1826 5.2373 5.2373 7.2047 7.2047 7.4216 7.4216 15.4699 15.4699 15.7683 15.7683 17.1708 17.1708 19.5098 19.5098 k = 0.3472 0.5533 0.2904 ( 3202 PWs) bands (ev): -89.1217 -89.1217 -89.1205 -89.1205 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.1398 -4.1398 -4.0780 -4.0780 3.2752 3.2752 4.1407 4.1407 4.1895 4.1895 5.1954 5.1954 7.2329 7.2329 7.3984 7.3984 15.5271 15.5271 15.7435 15.7435 17.1358 17.1358 19.5135 19.5135 k = 0.3426 0.5613 0.2904 ( 3198 PWs) bands (ev): -89.1215 -89.1215 -89.1207 -89.1207 -64.7970 -64.7970 -31.7732 -31.7732 -31.5012 -31.5012 -31.4658 -31.4658 -4.1269 -4.1269 -4.0849 -4.0849 3.2830 3.2830 4.1390 4.1390 4.1889 4.1889 5.1650 5.1650 7.2614 7.2614 7.3736 7.3736 15.5776 15.5776 15.7165 15.7165 17.1101 17.1101 19.5149 19.5149 k = 0.3380 0.5693 0.2904 ( 3194 PWs) bands (ev): -89.1213 -89.1213 -89.1209 -89.1209 -64.7970 -64.7970 -31.7732 -31.7732 -31.5012 -31.5012 -31.4659 -31.4659 -4.1147 -4.1147 -4.0933 -4.0933 3.2871 3.2871 4.1467 4.1467 4.1801 4.1801 5.1467 5.1467 7.2902 7.2902 7.3471 7.3471 15.6208 15.6208 15.6874 15.6874 17.0944 17.0944 19.5151 19.5151 k = 0.3333 0.5774 0.2904 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1036 -4.1036 -4.1031 -4.1031 3.2883 3.2883 4.1626 4.1626 4.1639 4.1639 5.1407 5.1407 7.3179 7.3179 7.3202 7.3202 15.6542 15.6542 15.6587 15.6587 17.0891 17.0891 19.5150 19.5150 k = 0.3333 0.5774 0.2904 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1036 -4.1036 -4.1031 -4.1031 3.2883 3.2883 4.1626 4.1626 4.1639 4.1639 5.1407 5.1407 7.3179 7.3179 7.3202 7.3202 15.6542 15.6542 15.6587 15.6587 17.0891 17.0891 19.5150 19.5150 k = 0.3286 0.5692 0.2904 ( 3200 PWs) bands (ev): -89.1213 -89.1213 -89.1209 -89.1209 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1153 -4.1153 -4.0928 -4.0928 3.2874 3.2874 4.1388 4.1388 4.1881 4.1881 5.1466 5.1466 7.2890 7.2890 7.3483 7.3483 15.6235 15.6235 15.6847 15.6847 17.0945 17.0945 19.5153 19.5153 k = 0.3239 0.5611 0.2904 ( 3196 PWs) bands (ev): -89.1215 -89.1215 -89.1207 -89.1207 -64.7970 -64.7970 -31.7732 -31.7732 -31.5012 -31.5012 -31.4658 -31.4658 -4.1289 -4.1289 -4.0833 -4.0833 3.2855 3.2855 4.1082 4.1082 4.2202 4.2202 5.1633 5.1633 7.2574 7.2574 7.3772 7.3772 15.5894 15.5894 15.7052 15.7052 17.1106 17.1106 19.5164 19.5164 k = 0.3192 0.5530 0.2904 ( 3194 PWs) bands (ev): -89.1217 -89.1217 -89.1204 -89.1204 -64.7970 -64.7970 -31.7732 -31.7732 -31.5011 -31.5011 -31.4658 -31.4658 -4.1444 -4.1444 -4.0750 -4.0750 3.2836 3.2836 4.0731 4.0731 4.2585 4.2585 5.1894 5.1894 7.2244 7.2244 7.4059 7.4059 15.5542 15.5542 15.7185 15.7185 17.1367 17.1367 19.5185 19.5185 k = 0.3146 0.5448 0.2904 ( 3194 PWs) bands (ev): -89.1220 -89.1220 -89.1202 -89.1202 -64.7970 -64.7970 -31.7731 -31.7731 -31.5010 -31.5010 -31.4658 -31.4658 -4.1617 -4.1617 -4.0679 -4.0679 3.2825 3.2825 4.0351 4.0351 4.3021 4.3021 5.2235 5.2235 7.1900 7.1900 7.4340 7.4340 15.5185 15.5185 15.7257 15.7257 17.1720 17.1720 19.5217 19.5217 k = 0.3099 0.5367 0.2904 ( 3194 PWs) bands (ev): -89.1222 -89.1222 -89.1200 -89.1200 -64.7970 -64.7970 -31.7731 -31.7731 -31.5009 -31.5009 -31.4657 -31.4657 -4.1808 -4.1808 -4.0620 -4.0620 3.2832 3.2832 3.9956 3.9956 4.3503 4.3503 5.2642 5.2642 7.1542 7.1542 7.4616 7.4616 15.4825 15.4825 15.7277 15.7277 17.2154 17.2154 19.5260 19.5260 k = 0.3052 0.5286 0.2904 ( 3186 PWs) bands (ev): -89.1224 -89.1224 -89.1198 -89.1198 -64.7971 -64.7971 -31.7730 -31.7730 -31.5008 -31.5008 -31.4656 -31.4656 -4.2019 -4.2019 -4.0576 -4.0576 3.2862 3.2862 3.9559 3.9559 4.4023 4.4023 5.3104 5.3104 7.1172 7.1172 7.4884 7.4884 15.4465 15.4465 15.7256 15.7256 17.2658 17.2658 19.5314 19.5314 k = 0.3005 0.5204 0.2904 ( 3190 PWs) bands (ev): -89.1226 -89.1226 -89.1196 -89.1196 -64.7971 -64.7971 -31.7729 -31.7729 -31.5007 -31.5007 -31.4655 -31.4655 -4.2247 -4.2247 -4.0547 -4.0547 3.2922 3.2922 3.9170 3.9170 4.4575 4.4575 5.3612 5.3612 7.0791 7.0791 7.5143 7.5143 15.4108 15.4108 15.7206 15.7206 17.3219 17.3219 19.5374 19.5374 k = 0.2958 0.5123 0.2904 ( 3194 PWs) bands (ev): -89.1229 -89.1229 -89.1193 -89.1193 -64.7971 -64.7971 -31.7728 -31.7728 -31.5005 -31.5005 -31.4655 -31.4655 -4.2495 -4.2495 -4.0533 -4.0533 3.3014 3.3014 3.8797 3.8797 4.5156 4.5156 5.4159 5.4159 7.0399 7.0399 7.5393 7.5393 15.3759 15.3759 15.7137 15.7137 17.3828 17.3828 19.5438 19.5438 k = 0.2911 0.5042 0.2904 ( 3190 PWs) bands (ev): -89.1231 -89.1231 -89.1191 -89.1191 -64.7972 -64.7972 -31.7726 -31.7726 -31.5003 -31.5003 -31.4654 -31.4654 -4.2760 -4.2760 -4.0535 -4.0535 3.3143 3.3143 3.8446 3.8446 4.5760 4.5760 5.4738 5.4738 6.9998 6.9998 7.5632 7.5632 15.3421 15.3421 15.7056 15.7056 17.4474 17.4474 19.5505 19.5505 k = 0.2864 0.4960 0.2904 ( 3186 PWs) bands (ev): -89.1233 -89.1233 -89.1189 -89.1189 -64.7972 -64.7972 -31.7724 -31.7724 -31.5000 -31.5000 -31.4652 -31.4652 -4.3043 -4.3043 -4.0554 -4.0554 3.3311 3.3311 3.8123 3.8123 4.6385 4.6385 5.5345 5.5345 6.9588 6.9588 7.5860 7.5860 15.3096 15.3096 15.6971 15.6971 17.5149 17.5149 19.5569 19.5569 k = 0.2817 0.4879 0.2904 ( 3182 PWs) bands (ev): -89.1236 -89.1236 -89.1186 -89.1186 -64.7973 -64.7973 -31.7723 -31.7723 -31.4997 -31.4997 -31.4651 -31.4651 -4.3344 -4.3344 -4.0591 -4.0591 3.3519 3.3519 3.7832 3.7832 4.7026 4.7026 5.5977 5.5977 6.9172 6.9172 7.6074 7.6074 15.2787 15.2787 15.6889 15.6889 17.5844 17.5844 19.5627 19.5627 k = 0.2770 0.4798 0.2904 ( 3178 PWs) bands (ev): -89.1238 -89.1238 -89.1184 -89.1184 -64.7973 -64.7973 -31.7720 -31.7720 -31.4994 -31.4994 -31.4650 -31.4650 -4.3661 -4.3661 -4.0644 -4.0644 3.3769 3.3769 3.7575 3.7575 4.7681 4.7681 5.6629 5.6629 6.8751 6.8751 7.6275 7.6275 15.2497 15.2497 15.6813 15.6813 17.6552 17.6552 19.5674 19.5674 k = 0.2723 0.4716 0.2904 ( 3182 PWs) bands (ev): -89.1241 -89.1241 -89.1182 -89.1182 -64.7974 -64.7974 -31.7718 -31.7718 -31.4991 -31.4991 -31.4649 -31.4649 -4.3994 -4.3994 -4.0716 -4.0716 3.4061 3.4061 3.7356 3.7356 4.8348 4.8348 5.7301 5.7301 6.8327 6.8327 7.6461 7.6461 15.2228 15.2228 15.6748 15.6748 17.7267 17.7267 19.5708 19.5708 k = 0.2676 0.4635 0.2904 ( 3190 PWs) bands (ev): -89.1243 -89.1243 -89.1179 -89.1179 -64.7974 -64.7974 -31.7716 -31.7716 -31.4988 -31.4988 -31.4648 -31.4648 -4.4343 -4.4343 -4.0806 -4.0806 3.4396 3.4396 3.7177 3.7177 4.9023 4.9023 5.7988 5.7988 6.7902 6.7902 7.6633 7.6633 15.1983 15.1983 15.6698 15.6698 17.7981 17.7981 19.5723 19.5723 k = 0.2629 0.4554 0.2904 ( 3186 PWs) bands (ev): -89.1246 -89.1246 -89.1177 -89.1177 -64.7975 -64.7975 -31.7713 -31.7713 -31.4984 -31.4984 -31.4646 -31.4646 -4.4707 -4.4707 -4.0914 -4.0914 3.4774 3.4774 3.7038 3.7038 4.9704 4.9704 5.8690 5.8690 6.7478 6.7478 7.6789 7.6789 15.1764 15.1764 15.6663 15.6663 17.8687 17.8687 19.5718 19.5718 k = 0.2582 0.4472 0.2904 ( 3190 PWs) bands (ev): -89.1248 -89.1248 -89.1175 -89.1175 -64.7976 -64.7976 -31.7710 -31.7710 -31.4979 -31.4979 -31.4645 -31.4645 -4.5084 -4.5084 -4.1040 -4.1040 3.5194 3.5194 3.6941 3.6941 5.0387 5.0387 5.9405 5.9405 6.7057 6.7057 7.6929 7.6929 15.1571 15.1571 15.6647 15.6647 17.9379 17.9379 19.5689 19.5689 k = 0.2535 0.4391 0.2904 ( 3190 PWs) bands (ev): -89.1251 -89.1251 -89.1172 -89.1172 -64.7977 -64.7977 -31.7707 -31.7707 -31.4975 -31.4975 -31.4644 -31.4644 -4.5473 -4.5473 -4.1184 -4.1184 3.5656 3.5656 3.6887 3.6887 5.1070 5.1070 6.0131 6.0131 6.6644 6.6644 7.7052 7.7052 15.1407 15.1407 15.6651 15.6651 18.0048 18.0048 19.5635 19.5635 k = 0.2488 0.4310 0.2904 ( 3190 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7704 -31.7704 -31.4970 -31.4970 -31.4642 -31.4642 -4.5875 -4.5875 -4.1346 -4.1346 3.6158 3.6158 3.6875 3.6875 5.1747 5.1747 6.0866 6.0866 6.6243 6.6243 7.7160 7.7160 15.1272 15.1272 15.6675 15.6675 18.0685 18.0685 19.5552 19.5552 k = 0.2441 0.4228 0.2904 ( 3194 PWs) bands (ev): -89.1256 -89.1256 -89.1168 -89.1168 -64.7979 -64.7979 -31.7700 -31.7700 -31.4965 -31.4965 -31.4641 -31.4641 -4.6287 -4.6287 -4.1525 -4.1525 3.6700 3.6700 3.6907 3.6907 5.2415 5.2415 6.1610 6.1610 6.5857 6.5857 7.7251 7.7251 15.1168 15.1168 15.6722 15.6722 18.1281 18.1281 19.5442 19.5442 k = 0.2394 0.4147 0.2904 ( 3190 PWs) bands (ev): -89.1258 -89.1258 -89.1165 -89.1165 -64.7980 -64.7980 -31.7696 -31.7696 -31.4959 -31.4959 -31.4640 -31.4640 -4.6709 -4.6709 -4.1721 -4.1721 3.6981 3.6981 3.7281 3.7281 5.3069 5.3069 6.2361 6.2361 6.5494 6.5494 7.7326 7.7326 15.1095 15.1095 15.6790 15.6790 18.1825 18.1825 19.5303 19.5303 k = 0.2347 0.4066 0.2904 ( 3194 PWs) bands (ev): -89.1261 -89.1261 -89.1163 -89.1163 -64.7981 -64.7981 -31.7692 -31.7692 -31.4953 -31.4953 -31.4638 -31.4638 -4.7139 -4.7139 -4.1933 -4.1933 3.7098 3.7098 3.7898 3.7898 5.3700 5.3700 6.3117 6.3117 6.5160 6.5160 7.7386 7.7386 15.1053 15.1053 15.6882 15.6882 18.2305 18.2305 19.5136 19.5136 k = 0.2300 0.3985 0.2904 ( 3198 PWs) bands (ev): -89.1263 -89.1263 -89.1161 -89.1161 -64.7982 -64.7982 -31.7688 -31.7688 -31.4947 -31.4947 -31.4637 -31.4637 -4.7577 -4.7577 -4.2162 -4.2162 3.7257 3.7257 3.8551 3.8551 5.4300 5.4300 6.3877 6.3877 6.4865 6.4865 7.7432 7.7432 15.1042 15.1042 15.6997 15.6997 18.2709 18.2709 19.4944 19.4944 k = 0.2254 0.3903 0.2904 ( 3206 PWs) bands (ev): -89.1266 -89.1266 -89.1158 -89.1158 -64.7983 -64.7983 -31.7683 -31.7683 -31.4940 -31.4940 -31.4636 -31.4636 -4.8022 -4.8022 -4.2405 -4.2405 3.7456 3.7456 3.9237 3.9237 5.4859 5.4859 6.4615 6.4615 6.4645 6.4645 7.7463 7.7463 15.1062 15.1062 15.7136 15.7136 18.3025 18.3025 19.4728 19.4728 k = 0.2207 0.3822 0.2904 ( 3202 PWs) bands (ev): -89.1268 -89.1268 -89.1156 -89.1156 -64.7984 -64.7984 -31.7678 -31.7678 -31.4933 -31.4933 -31.4634 -31.4634 -4.8472 -4.8472 -4.2663 -4.2663 3.7696 3.7696 3.9953 3.9953 5.5364 5.5364 6.4439 6.4439 6.5404 6.5404 7.7483 7.7483 15.1113 15.1113 15.7298 15.7298 18.3241 18.3241 19.4490 19.4490 k = 0.2160 0.3741 0.2904 ( 3204 PWs) bands (ev): -89.1270 -89.1270 -89.1154 -89.1154 -64.7986 -64.7986 -31.7674 -31.7674 -31.4926 -31.4926 -31.4633 -31.4633 -4.8926 -4.8926 -4.2934 -4.2934 3.7975 3.7975 4.0697 4.0697 5.5802 5.5802 6.4337 6.4337 6.6167 6.6167 7.7491 7.7491 15.1194 15.1194 15.7484 15.7484 18.3351 18.3351 19.4235 19.4235 k = 0.2113 0.3659 0.2904 ( 3204 PWs) bands (ev): -89.1273 -89.1273 -89.1151 -89.1151 -64.7987 -64.7987 -31.7668 -31.7668 -31.4918 -31.4918 -31.4632 -31.4632 -4.9384 -4.9384 -4.3218 -4.3218 3.8291 3.8291 4.1465 4.1465 5.6162 5.6162 6.4327 6.4327 6.6926 6.6926 7.7491 7.7491 15.1304 15.1304 15.7693 15.7693 18.3350 18.3350 19.3964 19.3964 k = 0.2066 0.3578 0.2904 ( 3202 PWs) bands (ev): -89.1275 -89.1275 -89.1149 -89.1149 -64.7988 -64.7988 -31.7663 -31.7663 -31.4910 -31.4910 -31.4630 -31.4630 -4.9845 -4.9845 -4.3513 -4.3513 3.8644 3.8644 4.2254 4.2254 5.6435 5.6435 6.4419 6.4419 6.7681 6.7681 7.7485 7.7485 15.1441 15.1441 15.7927 15.7927 18.3240 18.3240 19.3681 19.3681 k = 0.2019 0.3497 0.2904 ( 3210 PWs) bands (ev): -89.1278 -89.1278 -89.1147 -89.1147 -64.7990 -64.7990 -31.7658 -31.7658 -31.4902 -31.4902 -31.4629 -31.4629 -5.0306 -5.0306 -4.3818 -4.3818 3.9031 3.9031 4.3058 4.3058 5.6621 5.6621 6.4619 6.4619 6.8428 6.8428 7.7475 7.7475 15.1605 15.1605 15.8184 15.8184 18.3028 18.3028 19.3389 19.3389 k = 0.1972 0.3415 0.2904 ( 3208 PWs) bands (ev): -89.1280 -89.1280 -89.1145 -89.1145 -64.7991 -64.7991 -31.7652 -31.7652 -31.4894 -31.4894 -31.4628 -31.4628 -5.0768 -5.0768 -4.4134 -4.4134 3.9450 3.9450 4.3871 4.3871 5.6729 5.6729 6.4921 6.4921 6.9163 6.9163 7.7466 7.7466 15.1794 15.1794 15.8465 15.8465 18.2724 18.2724 19.3093 19.3093 k = 0.1925 0.3334 0.2904 ( 3204 PWs) bands (ev): -89.1283 -89.1283 -89.1143 -89.1143 -64.7993 -64.7993 -31.7646 -31.7646 -31.4885 -31.4885 -31.4627 -31.4627 -5.1230 -5.1230 -4.4457 -4.4457 3.9901 3.9901 4.4685 4.4685 5.6776 5.6776 6.5315 6.5315 6.9883 6.9883 7.7462 7.7462 15.2007 15.2007 15.8770 15.8770 18.2340 18.2340 19.2794 19.2794 k = 0.1878 0.3253 0.2904 ( 3204 PWs) bands (ev): -89.1285 -89.1285 -89.1140 -89.1140 -64.7994 -64.7994 -31.7640 -31.7640 -31.4876 -31.4876 -31.4626 -31.4626 -5.1690 -5.1690 -4.4788 -4.4788 4.0381 4.0381 4.5489 4.5489 5.6786 5.6786 6.5786 6.5786 7.0582 7.0582 7.7470 7.7470 15.2241 15.2241 15.9099 15.9099 18.1890 18.1890 19.2495 19.2495 k = 0.1831 0.3171 0.2904 ( 3204 PWs) bands (ev): -89.1287 -89.1287 -89.1138 -89.1138 -64.7996 -64.7996 -31.7634 -31.7634 -31.4867 -31.4867 -31.4624 -31.4624 -5.2149 -5.2149 -4.5126 -4.5126 4.0887 4.0887 4.6270 4.6270 5.6786 5.6786 6.6318 6.6318 7.1252 7.1252 7.7496 7.7496 15.2496 15.2496 15.9451 15.9451 18.1384 18.1384 19.2200 19.2200 k = 0.1784 0.3090 0.2904 ( 3204 PWs) bands (ev): -89.1290 -89.1290 -89.1136 -89.1136 -64.7997 -64.7997 -31.7628 -31.7628 -31.4857 -31.4857 -31.4623 -31.4623 -5.2604 -5.2604 -4.5468 -4.5468 4.1419 4.1419 4.7011 4.7011 5.6807 5.6807 6.6898 6.6898 7.1884 7.1884 7.7551 7.7551 15.2769 15.2769 15.9827 15.9827 18.0835 18.0835 19.1911 19.1911 k = 0.1737 0.3009 0.2904 ( 3204 PWs) bands (ev): -89.1292 -89.1292 -89.1134 -89.1134 -64.7999 -64.7999 -31.7622 -31.7622 -31.4847 -31.4847 -31.4622 -31.4622 -5.3055 -5.3055 -4.5815 -4.5815 4.1972 4.1972 4.7689 4.7689 5.6879 5.6879 6.7512 6.7512 7.2468 7.2468 7.7647 7.7647 15.3059 15.3059 16.0226 16.0226 18.0251 18.0251 19.1629 19.1629 k = 0.1690 0.2927 0.2904 ( 3200 PWs) bands (ev): -89.1294 -89.1294 -89.1132 -89.1132 -64.8000 -64.8000 -31.7615 -31.7615 -31.4838 -31.4838 -31.4621 -31.4621 -5.3502 -5.3502 -4.6165 -4.6165 4.2546 4.2546 4.8281 4.8281 5.7036 5.7036 6.8152 6.8152 7.2991 7.2991 7.7797 7.7797 15.3363 15.3363 16.0648 16.0648 17.9640 17.9640 19.1356 19.1356 k = 0.1643 0.2846 0.2904 ( 3204 PWs) bands (ev): -89.1296 -89.1296 -89.1130 -89.1130 -64.8002 -64.8002 -31.7609 -31.7609 -31.4828 -31.4828 -31.4620 -31.4620 -5.3943 -5.3943 -4.6517 -4.6517 4.3136 4.3136 4.8762 4.8762 5.7307 5.7307 6.8810 6.8810 7.3439 7.3439 7.8015 7.8015 15.3680 15.3680 16.1093 16.1093 17.9009 17.9009 19.1095 19.1095 k = 0.1596 0.2765 0.2904 ( 3204 PWs) bands (ev): -89.1298 -89.1298 -89.1128 -89.1128 -64.8003 -64.8003 -31.7602 -31.7602 -31.4817 -31.4817 -31.4619 -31.4619 -5.4378 -5.4378 -4.6870 -4.6870 4.3742 4.3742 4.9117 4.9117 5.7712 5.7712 6.9479 6.9479 7.3807 7.3807 7.8309 7.8309 15.4008 15.4008 16.1561 16.1561 17.8363 17.8363 19.0846 19.0846 k = 0.1549 0.2683 0.2904 ( 3208 PWs) bands (ev): -89.1301 -89.1301 -89.1126 -89.1126 -64.8005 -64.8005 -31.7596 -31.7596 -31.4807 -31.4807 -31.4618 -31.4618 -5.4807 -5.4807 -4.7223 -4.7223 4.4359 4.4359 4.9341 4.9341 5.8257 5.8257 7.0156 7.0156 7.4094 7.4094 7.8679 7.8679 15.4345 15.4345 16.2051 16.2051 17.7705 17.7705 19.0611 19.0611 k = 0.1502 0.2602 0.2904 ( 3208 PWs) bands (ev): -89.1303 -89.1303 -89.1124 -89.1124 -64.8007 -64.8007 -31.7590 -31.7590 -31.4797 -31.4797 -31.4618 -31.4618 -5.5229 -5.5229 -4.7576 -4.7576 4.4986 4.4986 4.9443 4.9443 5.8935 5.8935 7.0837 7.0837 7.4310 7.4310 7.9117 7.9117 15.4690 15.4690 16.2562 16.2562 17.7041 17.7041 19.0390 19.0390 k = 0.1455 0.2521 0.2904 ( 3214 PWs) bands (ev): -89.1305 -89.1305 -89.1123 -89.1123 -64.8008 -64.8008 -31.7584 -31.7584 -31.4787 -31.4787 -31.4617 -31.4617 -5.5642 -5.5642 -4.7926 -4.7926 4.5618 4.5618 4.9443 4.9443 5.9728 5.9728 7.1517 7.1517 7.4470 7.4470 7.9609 7.9609 15.5040 15.5040 16.3094 16.3094 17.6372 17.6372 19.0184 19.0184 k = 0.1408 0.2440 0.2904 ( 3214 PWs) bands (ev): -89.1307 -89.1307 -89.1121 -89.1121 -64.8010 -64.8010 -31.7577 -31.7577 -31.4777 -31.4777 -31.4616 -31.4616 -5.6047 -5.6047 -4.8274 -4.8274 4.6254 4.6254 4.9361 4.9361 6.0615 6.0615 7.2196 7.2196 7.4590 7.4590 8.0139 8.0139 15.5395 15.5395 16.3645 16.3645 17.5703 17.5703 18.9994 18.9994 k = 0.1362 0.2358 0.2904 ( 3214 PWs) bands (ev): -89.1309 -89.1309 -89.1119 -89.1119 -64.8012 -64.8012 -31.7571 -31.7571 -31.4766 -31.4766 -31.4615 -31.4615 -5.6444 -5.6444 -4.8618 -4.8618 4.6889 4.6889 4.9218 4.9218 6.1574 6.1574 7.2872 7.2872 7.4686 7.4686 8.0694 8.0694 15.5752 15.5752 16.4211 16.4211 17.5036 17.5036 18.9820 18.9820 k = 0.1315 0.2277 0.2904 ( 3212 PWs) bands (ev): -89.1311 -89.1311 -89.1117 -89.1117 -64.8013 -64.8013 -31.7565 -31.7565 -31.4756 -31.4756 -31.4614 -31.4614 -5.6831 -5.6831 -4.8958 -4.8958 4.7521 4.7521 4.9031 4.9031 6.2589 6.2589 7.3542 7.3542 7.4769 7.4769 8.1262 8.1262 15.6111 15.6111 16.4791 16.4791 17.4376 17.4376 18.9662 18.9662 k = 0.1268 0.2196 0.2904 ( 3204 PWs) bands (ev): -89.1313 -89.1313 -89.1116 -89.1116 -64.8015 -64.8015 -31.7558 -31.7558 -31.4745 -31.4745 -31.4613 -31.4613 -5.7207 -5.7207 -4.9293 -4.9293 4.8146 4.8146 4.8811 4.8811 6.3644 6.3644 7.4207 7.4207 7.4850 7.4850 8.1835 8.1835 15.6470 15.6470 16.5376 16.5376 17.3730 17.3730 18.9519 18.9519 k = 0.1221 0.2114 0.2904 ( 3196 PWs) bands (ev): -89.1314 -89.1314 -89.1114 -89.1114 -64.8016 -64.8016 -31.7552 -31.7552 -31.4735 -31.4735 -31.4612 -31.4612 -5.7574 -5.7574 -4.9621 -4.9621 4.8569 4.8569 4.8763 4.8763 6.4727 6.4727 7.4850 7.4850 7.4950 7.4950 8.2406 8.2406 15.6827 15.6827 16.5957 16.5957 17.3109 17.3109 18.9393 18.9393 k = 0.1174 0.2033 0.2904 ( 3196 PWs) bands (ev): -89.1316 -89.1316 -89.1113 -89.1113 -64.8018 -64.8018 -31.7546 -31.7546 -31.4725 -31.4725 -31.4611 -31.4611 -5.7930 -5.7930 -4.9943 -4.9943 4.8314 4.8314 4.9364 4.9364 6.5828 6.5828 7.5022 7.5022 7.5526 7.5526 8.2970 8.2970 15.7182 15.7182 16.6514 16.6514 17.2531 17.2531 18.9282 18.9282 k = 0.1127 0.1952 0.2904 ( 3196 PWs) bands (ev): -89.1318 -89.1318 -89.1111 -89.1111 -64.8019 -64.8019 -31.7540 -31.7540 -31.4715 -31.4715 -31.4611 -31.4611 -5.8274 -5.8274 -5.0258 -5.0258 4.8050 4.8050 4.9950 4.9950 6.6938 6.6938 7.5133 7.5133 7.6173 7.6173 8.3523 8.3523 15.7533 15.7533 16.7011 16.7011 17.2034 17.2034 18.9187 18.9187 k = 0.1080 0.1870 0.2904 ( 3192 PWs) bands (ev): -89.1319 -89.1319 -89.1110 -89.1110 -64.8021 -64.8021 -31.7535 -31.7535 -31.4705 -31.4705 -31.4610 -31.4610 -5.8607 -5.8607 -5.0564 -5.0564 4.7783 4.7783 5.0516 5.0516 6.8048 6.8048 7.5261 7.5261 7.6817 7.6817 8.4062 8.4062 15.7880 15.7880 16.7383 16.7383 17.1681 17.1681 18.9107 18.9107 k = 0.1033 0.1789 0.2904 ( 3190 PWs) bands (ev): -89.1321 -89.1321 -89.1108 -89.1108 -64.8022 -64.8022 -31.7529 -31.7529 -31.4695 -31.4695 -31.4609 -31.4609 -5.8929 -5.8929 -5.0862 -5.0862 4.7514 4.7514 5.1060 5.1060 6.9149 6.9149 7.5410 7.5410 7.7459 7.7459 8.4584 8.4584 15.8221 15.8221 16.7539 16.7539 17.1564 17.1564 18.9043 18.9043 k = 0.0986 0.1708 0.2904 ( 3190 PWs) bands (ev): -89.1323 -89.1323 -89.1107 -89.1107 -64.8024 -64.8024 -31.7524 -31.7524 -31.4686 -31.4686 -31.4608 -31.4608 -5.9238 -5.9238 -5.1150 -5.1150 4.7248 4.7248 5.1579 5.1579 7.0233 7.0233 7.5581 7.5581 7.8101 7.8101 8.5086 8.5086 15.8555 15.8555 16.7422 16.7422 17.1740 17.1740 18.8993 18.8993 k = 0.0939 0.1626 0.2904 ( 3190 PWs) bands (ev): -89.1324 -89.1324 -89.1106 -89.1106 -64.8025 -64.8025 -31.7519 -31.7519 -31.4677 -31.4677 -31.4607 -31.4607 -5.9534 -5.9534 -5.1428 -5.1428 4.6986 4.6986 5.2072 5.2072 7.1292 7.1292 7.5777 7.5777 7.8747 7.8747 8.5568 8.5568 15.8880 15.8880 16.7068 16.7068 17.2173 17.2173 18.8957 18.8957 k = 0.0892 0.1545 0.2904 ( 3194 PWs) bands (ev): -89.1325 -89.1325 -89.1104 -89.1104 -64.8026 -64.8026 -31.7514 -31.7514 -31.4668 -31.4668 -31.4606 -31.4606 -5.9818 -5.9818 -5.1696 -5.1696 4.6731 4.6731 5.2535 5.2535 7.2315 7.2315 7.5996 7.5996 7.9399 7.9399 8.6026 8.6026 15.9197 15.9197 16.6560 16.6560 17.2779 17.2779 18.8937 18.8937 k = 0.0845 0.1464 0.2904 ( 3198 PWs) bands (ev): -89.1327 -89.1327 -89.1103 -89.1103 -64.8028 -64.8028 -31.7509 -31.7509 -31.4660 -31.4660 -31.4605 -31.4605 -6.0088 -6.0088 -5.1954 -5.1954 4.6483 4.6483 5.2968 5.2968 7.3295 7.3295 7.6240 7.6240 8.0062 8.0062 8.6461 8.6461 15.9504 15.9504 16.5965 16.5965 17.3494 17.3494 18.8931 18.8931 k = 0.0798 0.1382 0.2904 ( 3194 PWs) bands (ev): -89.1328 -89.1328 -89.1102 -89.1102 -64.8029 -64.8029 -31.7504 -31.7504 -31.4653 -31.4653 -31.4603 -31.4603 -6.0345 -6.0345 -5.2200 -5.2200 4.6244 4.6244 5.3371 5.3371 7.4222 7.4222 7.6506 7.6506 8.0738 8.0738 8.6871 8.6871 15.9801 15.9801 16.5321 16.5321 17.4280 17.4280 18.8939 18.8939 k = 0.0751 0.1301 0.2904 ( 3186 PWs) bands (ev): -89.1329 -89.1329 -89.1101 -89.1101 -64.8030 -64.8030 -31.7500 -31.7500 -31.4646 -31.4646 -31.4601 -31.4601 -6.0589 -6.0589 -5.2433 -5.2433 4.6015 4.6015 5.3742 5.3742 7.5088 7.5088 7.6794 7.6794 8.1432 8.1432 8.7254 8.7254 16.0084 16.0084 16.4651 16.4651 17.5115 17.5115 18.8962 18.8962 k = 0.0704 0.1220 0.2904 ( 3186 PWs) bands (ev): -89.1330 -89.1330 -89.1100 -89.1100 -64.8031 -64.8031 -31.7496 -31.7496 -31.4640 -31.4640 -31.4599 -31.4599 -6.0819 -6.0819 -5.2655 -5.2655 4.5797 4.5797 5.4081 5.4081 7.5886 7.5886 7.7099 7.7099 8.2144 8.2144 8.7610 8.7610 16.0355 16.0355 16.3968 16.3968 17.5988 17.5988 18.8999 18.8999 k = 0.0657 0.1138 0.2904 ( 3180 PWs) bands (ev): -89.1332 -89.1332 -89.1099 -89.1099 -64.8032 -64.8032 -31.7492 -31.7492 -31.4634 -31.4634 -31.4596 -31.4596 -6.1035 -6.1035 -5.2864 -5.2864 4.5590 4.5590 5.4389 5.4389 7.6612 7.6612 7.7420 7.7420 8.2872 8.2872 8.7939 8.7939 16.0612 16.0612 16.3282 16.3282 17.6891 17.6891 18.9052 18.9052 k = 0.0610 0.1057 0.2904 ( 3180 PWs) bands (ev): -89.1333 -89.1333 -89.1098 -89.1098 -64.8033 -64.8033 -31.7488 -31.7488 -31.4630 -31.4630 -31.4593 -31.4593 -6.1237 -6.1237 -5.3061 -5.3061 4.5395 4.5395 5.4666 5.4666 7.7265 7.7265 7.7752 7.7752 8.3611 8.3611 8.8240 8.8240 16.0853 16.0853 16.2600 16.2600 17.7819 17.7819 18.9119 18.9119 k = 0.0563 0.0976 0.2904 ( 3176 PWs) bands (ev): -89.1333 -89.1333 -89.1097 -89.1097 -64.8034 -64.8034 -31.7485 -31.7485 -31.4626 -31.4626 -31.4590 -31.4590 -6.1424 -6.1424 -5.3244 -5.3244 4.5213 4.5213 5.4915 5.4915 7.7844 7.7844 7.8093 7.8093 8.4353 8.4353 8.8514 8.8514 16.1078 16.1078 16.1932 16.1932 17.8767 17.8767 18.9202 18.9202 k = 0.0516 0.0894 0.2904 ( 3176 PWs) bands (ev): -89.1334 -89.1334 -89.1097 -89.1097 -64.8035 -64.8035 -31.7481 -31.7481 -31.4623 -31.4623 -31.4586 -31.4586 -6.1597 -6.1597 -5.3413 -5.3413 4.5044 4.5044 5.5135 5.5135 7.8345 7.8345 7.8448 7.8448 8.5089 8.5089 8.8759 8.8759 16.1270 16.1270 16.1298 16.1298 17.9733 17.9733 18.9300 18.9300 k = 0.0469 0.0813 0.2904 ( 3168 PWs) bands (ev): -89.1335 -89.1335 -89.1096 -89.1096 -64.8036 -64.8036 -31.7478 -31.7478 -31.4621 -31.4621 -31.4582 -31.4582 -6.1756 -6.1756 -5.3568 -5.3568 4.4889 4.4889 5.5329 5.5329 7.8737 7.8737 7.8845 7.8845 8.5808 8.5808 8.8978 8.8978 16.0656 16.0656 16.1478 16.1478 18.0712 18.0712 18.9414 18.9414 k = 0.0423 0.0732 0.2904 ( 3160 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7475 -31.7475 -31.4620 -31.4620 -31.4577 -31.4577 -6.1899 -6.1899 -5.3710 -5.3710 4.4747 4.4747 5.5499 5.5499 7.9072 7.9072 7.9232 7.9232 8.6499 8.6499 8.9170 8.9170 16.0064 16.0064 16.1650 16.1650 18.1704 18.1704 18.9543 18.9543 k = 0.0376 0.0651 0.2904 ( 3160 PWs) bands (ev): -89.1336 -89.1336 -89.1095 -89.1095 -64.8037 -64.8037 -31.7473 -31.7473 -31.4618 -31.4618 -31.4574 -31.4574 -6.2028 -6.2028 -5.3837 -5.3837 4.4620 4.4620 5.5645 5.5645 7.9386 7.9386 7.9574 7.9574 8.7150 8.7150 8.9337 8.9337 15.9510 15.9510 16.1804 16.1804 18.2703 18.2703 18.9685 18.9685 k = 0.0329 0.0569 0.2904 ( 3164 PWs) bands (ev): -89.1337 -89.1337 -89.1094 -89.1094 -64.8038 -64.8038 -31.7471 -31.7471 -31.4617 -31.4617 -31.4570 -31.4570 -6.2142 -6.2142 -5.3950 -5.3950 4.4507 4.4507 5.5770 5.5770 7.9677 7.9677 7.9868 7.9868 8.7751 8.7751 8.9479 8.9479 15.9002 15.9002 16.1939 16.1939 18.3709 18.3709 18.9836 18.9836 k = 0.0282 0.0488 0.2904 ( 3164 PWs) bands (ev): -89.1338 -89.1338 -89.1094 -89.1094 -64.8038 -64.8038 -31.7469 -31.7469 -31.4617 -31.4617 -31.4567 -31.4567 -6.2241 -6.2241 -5.4048 -5.4048 4.4408 4.4408 5.5875 5.5875 7.9941 7.9941 8.0119 8.0119 8.8292 8.8292 8.9598 8.9598 15.8546 15.8546 16.2055 16.2055 18.4716 18.4716 18.9987 18.9987 k = 0.0235 0.0407 0.2904 ( 3166 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7468 -31.7468 -31.4616 -31.4616 -31.4565 -31.4565 -6.2325 -6.2325 -5.4131 -5.4131 4.4325 4.4325 5.5961 5.5961 8.0173 8.0173 8.0329 8.0329 8.8765 8.8765 8.9696 8.9696 15.8148 15.8148 16.2152 16.2152 18.5722 18.5722 19.0112 19.0112 k = 0.0188 0.0325 0.2904 ( 3166 PWs) bands (ev): -89.1338 -89.1338 -89.1093 -89.1093 -64.8039 -64.8039 -31.7467 -31.7467 -31.4616 -31.4616 -31.4562 -31.4562 -6.2394 -6.2394 -5.4199 -5.4199 4.4256 4.4256 5.6030 5.6030 8.0367 8.0367 8.0501 8.0501 8.9161 8.9161 8.9775 8.9775 15.7814 15.7814 16.2232 16.2232 18.6720 18.6720 19.0156 19.0156 k = 0.0141 0.0244 0.2904 ( 3170 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7466 -31.7466 -31.4616 -31.4616 -31.4561 -31.4561 -6.2447 -6.2447 -5.4252 -5.4252 4.4203 4.4203 5.6083 5.6083 8.0519 8.0519 8.0637 8.0637 8.9473 8.9473 8.9837 8.9837 15.7549 15.7549 16.2293 16.2293 18.7700 18.7700 19.0086 19.0086 k = 0.0094 0.0163 0.2904 ( 3174 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7465 -31.7465 -31.4615 -31.4615 -31.4559 -31.4559 -6.2485 -6.2485 -5.4290 -5.4290 4.4164 4.4164 5.6120 5.6120 8.0627 8.0627 8.0737 8.0737 8.9692 8.9692 8.9888 8.9888 15.7356 15.7356 16.2336 16.2336 18.8638 18.8638 18.9976 18.9976 k = 0.0047 0.0081 0.2904 ( 3162 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2508 -6.2508 -5.4313 -5.4313 4.4142 4.4142 5.6142 5.6142 8.0690 8.0690 8.0799 8.0799 8.9808 8.9808 8.9935 8.9935 15.7239 15.7239 16.2362 16.2362 18.9459 18.9459 18.9893 18.9893 k = 0.0000 0.0000 0.2904 ( 3160 PWs) bands (ev): -89.1339 -89.1339 -89.1093 -89.1093 -64.8040 -64.8040 -31.7464 -31.7464 -31.4615 -31.4615 -31.4558 -31.4558 -6.2516 -6.2516 -5.4321 -5.4321 4.4134 4.4134 5.6149 5.6149 8.0711 8.0711 8.0820 8.0820 8.9838 8.9838 8.9959 8.9959 15.7200 15.7200 16.2371 16.2371 18.9857 18.9857 18.9870 18.9870 k = 0.5000 0.2887 0.2904 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.4997 -4.4997 -4.1728 -4.1728 2.6255 2.6255 3.5451 3.5451 6.2035 6.2035 6.4133 6.4133 7.3029 7.3029 7.7918 7.7918 13.2871 13.2871 15.5381 15.5381 17.2689 17.2689 18.9602 18.9602 k = 0.5000 0.2887 0.2811 ( 3216 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5000 -4.5000 -4.1725 -4.1725 2.6257 2.6257 3.5470 3.5470 6.2031 6.2031 6.4079 6.4079 7.3042 7.3042 7.7925 7.7925 13.2871 13.2871 15.5437 15.5437 17.2688 17.2688 18.9637 18.9637 k = 0.5000 0.2887 0.2717 ( 3214 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5010 -4.5010 -4.1716 -4.1716 2.6266 2.6266 3.5528 3.5528 6.2018 6.2018 6.3919 6.3919 7.3078 7.3078 7.7945 7.7945 13.2874 13.2874 15.5603 15.5603 17.2688 17.2688 18.9742 18.9742 k = 0.5000 0.2887 0.2623 ( 3210 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5027 -4.5027 -4.1701 -4.1701 2.6281 2.6281 3.5624 3.5624 6.1997 6.1997 6.3660 6.3660 7.3132 7.3132 7.7980 7.7980 13.2882 13.2882 15.5876 15.5876 17.2689 17.2689 18.9916 18.9916 k = 0.5000 0.2887 0.2529 ( 3208 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5050 -4.5050 -4.1681 -4.1681 2.6302 2.6302 3.5757 3.5757 6.1968 6.1968 6.3312 6.3312 7.3194 7.3194 7.8027 7.8027 13.2899 13.2899 15.6245 15.6245 17.2698 17.2698 19.0156 19.0156 k = 0.5000 0.2887 0.2436 ( 3204 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5079 -4.5079 -4.1655 -4.1655 2.6330 2.6330 3.5926 3.5926 6.1931 6.1931 6.2888 6.2888 7.3253 7.3253 7.8087 7.8087 13.2931 13.2931 15.6702 15.6702 17.2718 17.2718 19.0460 19.0460 k = 0.5000 0.2887 0.2342 ( 3204 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5113 -4.5113 -4.1625 -4.1625 2.6365 2.6365 3.6129 3.6129 6.1887 6.1887 6.2399 6.2399 7.3299 7.3299 7.8159 7.8159 13.2982 13.2982 15.7233 15.7233 17.2758 17.2758 19.0824 19.0824 k = 0.5000 0.2887 0.2248 ( 3196 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4606 -31.4606 -4.5152 -4.5152 -4.1591 -4.1591 2.6409 2.6409 3.6364 3.6364 6.1810 6.1810 6.1884 6.1884 7.3324 7.3324 7.8241 7.8241 13.3060 13.3060 15.7822 15.7822 17.2827 17.2827 19.1243 19.1243 k = 0.5000 0.2887 0.2155 ( 3210 PWs) bands (ev): -89.1253 -89.1253 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5194 -4.5194 -4.1554 -4.1554 2.6462 2.6462 3.6629 3.6629 6.1266 6.1266 6.1786 6.1786 7.3320 7.3320 7.8334 7.8334 13.3168 13.3168 15.8453 15.8453 17.2933 17.2933 19.1715 19.1715 k = 0.5000 0.2887 0.2061 ( 3206 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5240 -4.5240 -4.1514 -4.1514 2.6525 2.6525 3.6921 3.6921 6.0649 6.0649 6.1724 6.1724 7.3281 7.3281 7.8435 7.8435 13.3310 13.3310 15.9109 15.9109 17.3090 17.3090 19.2235 19.2235 k = 0.5000 0.2887 0.1967 ( 3210 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5289 -4.5289 -4.1472 -4.1472 2.6598 2.6598 3.7239 3.7239 6.0007 6.0007 6.1659 6.1659 7.3204 7.3204 7.8544 7.8544 13.3491 13.3491 15.9769 15.9769 17.3309 17.3309 19.2797 19.2797 k = 0.5000 0.2887 0.1874 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5339 -4.5339 -4.1428 -4.1428 2.6681 2.6681 3.7579 3.7579 5.9347 5.9347 6.1591 6.1591 7.3086 7.3086 7.8659 7.8659 13.3712 13.3712 16.0415 16.0415 17.3602 17.3602 19.3399 19.3399 k = 0.5000 0.2887 0.1780 ( 3198 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4606 -31.4606 -4.5390 -4.5390 -4.1384 -4.1384 2.6775 2.6775 3.7939 3.7939 5.8678 5.8678 6.1520 6.1520 7.2927 7.2927 7.8780 7.8780 13.3974 13.3974 16.1029 16.1029 17.3978 17.3978 19.4034 19.4034 k = 0.5000 0.2887 0.1686 ( 3210 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5443 -4.5443 -4.1339 -4.1339 2.6879 2.6879 3.8315 3.8315 5.8005 5.8005 6.1447 6.1447 7.2727 7.2727 7.8904 7.8904 13.4276 13.4276 16.1595 16.1595 17.4445 17.4445 19.4698 19.4698 k = 0.5000 0.2887 0.1593 ( 3210 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5495 -4.5495 -4.1294 -4.1294 2.6994 2.6994 3.8705 3.8705 5.7334 5.7334 6.1374 6.1374 7.2489 7.2489 7.9031 7.9031 13.4615 13.4615 16.2103 16.2103 17.5006 17.5006 19.5387 19.5387 k = 0.5000 0.2887 0.1499 ( 3208 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5547 -4.5547 -4.1250 -4.1250 2.7118 2.7118 3.9104 3.9104 5.6672 5.6672 6.1300 6.1300 7.2214 7.2214 7.9159 7.9159 13.4990 13.4990 16.2546 16.2546 17.5657 17.5657 19.6092 19.6092 k = 0.5000 0.2887 0.1405 ( 3206 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4996 -31.4996 -31.4607 -31.4607 -4.5598 -4.5598 -4.1206 -4.1206 2.7251 2.7251 3.9508 3.9508 5.6022 5.6022 6.1227 6.1227 7.1908 7.1908 7.9287 7.9287 13.5395 13.5395 16.2924 16.2924 17.6386 17.6386 19.6804 19.6804 k = 0.5000 0.2887 0.1312 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4607 -31.4607 -4.5648 -4.5648 -4.1165 -4.1165 2.7392 2.7392 3.9914 3.9914 5.5392 5.5392 6.1155 6.1155 7.1574 7.1574 7.9413 7.9413 13.5825 13.5825 16.3240 16.3240 17.7175 17.7175 19.7459 19.7459 k = 0.5000 0.2887 0.1218 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4607 -31.4607 -4.5696 -4.5696 -4.1124 -4.1124 2.7539 2.7539 4.0318 4.0318 5.4786 5.4786 6.1085 6.1085 7.1217 7.1217 7.9537 7.9537 13.6275 13.6275 16.3500 16.3500 17.8001 17.8001 19.7252 19.7252 k = 0.5000 0.2887 0.1124 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4607 -31.4607 -4.5742 -4.5742 -4.1086 -4.1086 2.7691 2.7691 4.0714 4.0714 5.4208 5.4208 6.1018 6.1018 7.0844 7.0844 7.9656 7.9656 13.6738 13.6738 16.3714 16.3714 17.8834 17.8834 19.6680 19.6680 k = 0.5000 0.2887 0.1031 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4607 -31.4607 -4.5785 -4.5785 -4.1050 -4.1050 2.7846 2.7846 4.1097 4.1097 5.3665 5.3665 6.0953 6.0953 7.0461 7.0461 7.9771 7.9771 13.7206 13.7206 16.3889 16.3889 17.9641 17.9641 19.6204 19.6204 k = 0.5000 0.2887 0.0937 ( 3202 PWs) bands (ev): -89.1252 -89.1252 -89.1171 -89.1171 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4607 -31.4607 -4.5826 -4.5826 -4.1016 -4.1016 2.8001 2.8001 4.1462 4.1462 5.3161 5.3161 6.0893 6.0893 7.0075 7.0075 7.9880 7.9880 13.7672 13.7672 16.4033 16.4033 18.0386 18.0386 19.5873 19.5873 k = 0.5000 0.2887 0.0843 ( 3196 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.5863 -4.5863 -4.0985 -4.0985 2.8155 2.8155 4.1804 4.1804 5.2700 5.2700 6.0837 6.0837 6.9693 6.9693 7.9982 7.9982 13.8128 13.8128 16.4153 16.4153 18.1035 18.1035 19.5719 19.5719 k = 0.5000 0.2887 0.0749 ( 3200 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7717 -31.7717 -31.4995 -31.4995 -31.4606 -31.4606 -4.5898 -4.5898 -4.0957 -4.0957 2.8304 2.8304 4.2118 4.2118 5.2288 5.2288 6.0785 6.0785 6.9322 6.9322 8.0075 8.0075 13.8564 13.8564 16.4255 16.4255 18.1558 18.1558 19.5767 19.5767 k = 0.5000 0.2887 0.0656 ( 3190 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.5928 -4.5928 -4.0932 -4.0932 2.8446 2.8446 4.2400 4.2400 5.1926 5.1926 6.0739 6.0739 6.8970 6.8970 8.0160 8.0160 13.8974 13.8974 16.4341 16.4341 18.1942 18.1942 19.6024 19.6024 k = 0.5000 0.2887 0.0562 ( 3186 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.5955 -4.5955 -4.0910 -4.0910 2.8577 2.8577 4.2644 4.2644 5.1617 5.1617 6.0698 6.0698 6.8645 6.8645 8.0235 8.0235 13.9348 13.9348 16.4415 16.4415 18.2191 18.2191 19.6480 19.6480 k = 0.5000 0.2887 0.0468 ( 3190 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.5978 -4.5978 -4.0891 -4.0891 2.8695 2.8695 4.2850 4.2850 5.1361 5.1361 6.0663 6.0663 6.8354 6.8354 8.0300 8.0300 13.9680 13.9680 16.4478 16.4478 18.2324 18.2324 19.7103 19.7103 k = 0.5000 0.2887 0.0375 ( 3194 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.5998 -4.5998 -4.0876 -4.0876 2.8796 2.8796 4.3016 4.3016 5.1159 5.1159 6.0634 6.0634 6.8104 6.8104 8.0353 8.0353 13.9963 13.9963 16.4530 16.4530 18.2374 18.2374 19.7328 19.7328 k = 0.5000 0.2887 0.0281 ( 3194 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6013 -4.6013 -4.0863 -4.0863 2.8878 2.8878 4.3143 4.3143 5.1006 5.1006 6.0611 6.0611 6.7903 6.7903 8.0396 8.0396 14.0189 14.0189 16.4572 16.4572 18.2374 18.2374 19.7182 19.7182 k = 0.5000 0.2887 0.0187 ( 3194 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6023 -4.6023 -4.0855 -4.0855 2.8938 2.8938 4.3231 4.3231 5.0901 5.0901 6.0595 6.0595 6.7754 6.7754 8.0426 8.0426 14.0355 14.0355 16.4602 16.4602 18.2351 18.2351 19.7076 19.7076 k = 0.5000 0.2887 0.0094 ( 3190 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6030 -4.6030 -4.0849 -4.0849 2.8975 2.8975 4.3283 4.3283 5.0839 5.0839 6.0585 6.0585 6.7663 6.7663 8.0445 8.0445 14.0455 14.0455 16.4621 16.4621 18.2329 18.2329 19.7012 19.7012 k = 0.5000 0.2887-0.0000 ( 3182 PWs) bands (ev): -89.1252 -89.1252 -89.1170 -89.1170 -64.7978 -64.7978 -31.7716 -31.7716 -31.4995 -31.4995 -31.4606 -31.4606 -4.6032 -4.6032 -4.0848 -4.0848 2.8987 2.8987 4.3300 4.3300 5.0819 5.0819 6.0581 6.0581 6.7633 6.7633 8.0451 8.0451 14.0489 14.0489 16.4627 16.4627 18.2320 18.2320 19.6991 19.6991 k = 0.3333 0.5774-0.0000 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4660 -31.4660 -4.1135 -4.1135 -4.1129 -4.1129 2.9421 2.9421 4.9212 4.9212 4.9263 4.9263 5.8028 5.8028 6.0519 6.0519 6.0548 6.0548 15.2382 15.2382 17.8508 17.8508 17.8511 17.8511 19.9015 19.9015 k = 0.3333 0.5774 0.0094 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1135 -4.1135 -4.1129 -4.1129 2.9428 2.9428 4.9174 4.9174 4.9225 4.9225 5.8012 5.8012 6.0569 6.0569 6.0598 6.0598 15.2418 15.2418 17.8419 17.8419 17.8422 17.8422 19.9013 19.9013 k = 0.3333 0.5774 0.0187 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1134 -4.1134 -4.1128 -4.1128 2.9449 2.9449 4.9062 4.9062 4.9112 4.9112 5.7965 5.7965 6.0716 6.0716 6.0744 6.0744 15.2525 15.2525 17.8157 17.8157 17.8161 17.8161 19.9009 19.9009 k = 0.3333 0.5774 0.0281 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1133 -4.1133 -4.1127 -4.1127 2.9485 2.9485 4.8883 4.8883 4.8931 4.8931 5.7886 5.7886 6.0954 6.0954 6.0980 6.0980 15.2704 15.2704 17.7732 17.7732 17.7737 17.7737 19.9001 19.9001 k = 0.3333 0.5774 0.0375 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1131 -4.1131 -4.1125 -4.1125 2.9534 2.9534 4.8645 4.8645 4.8691 4.8691 5.7777 5.7777 6.1274 6.1274 6.1297 6.1297 15.2952 15.2952 17.7160 17.7160 17.7166 17.7166 19.8989 19.8989 k = 0.3333 0.5774 0.0468 ( 3207 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1129 -4.1129 -4.1123 -4.1123 2.9597 2.9597 4.8359 4.8359 4.8402 4.8402 5.7638 5.7638 6.1663 6.1663 6.1683 6.1683 15.3270 15.3270 17.6459 17.6459 17.6468 17.6468 19.8974 19.8974 k = 0.3333 0.5774 0.0562 ( 3207 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1126 -4.1126 -4.1121 -4.1121 2.9674 2.9674 4.8035 4.8035 4.8076 4.8076 5.7471 5.7471 6.2111 6.2111 6.2129 6.2129 15.3654 15.3654 17.5652 17.5652 17.5662 17.5662 19.8953 19.8953 k = 0.3333 0.5774 0.0656 ( 3207 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1123 -4.1123 -4.1118 -4.1118 2.9763 2.9763 4.7683 4.7683 4.7722 4.7722 5.7278 5.7278 6.2607 6.2607 6.2622 6.2622 15.4104 15.4104 17.4756 17.4756 17.4768 17.4768 19.8927 19.8927 k = 0.3333 0.5774 0.0749 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4660 -31.4660 -4.1120 -4.1120 -4.1114 -4.1114 2.9865 2.9865 4.7311 4.7311 4.7348 4.7348 5.7060 5.7060 6.3142 6.3142 6.3154 6.3154 15.4615 15.4615 17.3791 17.3791 17.3806 17.3806 19.8895 19.8895 k = 0.3333 0.5774 0.0843 ( 3207 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1116 -4.1116 -4.1110 -4.1110 2.9979 2.9979 4.6928 4.6928 4.6961 4.6961 5.6818 5.6818 6.3707 6.3707 6.3716 6.3716 15.5187 15.5187 17.2775 17.2775 17.2791 17.2791 19.8855 19.8855 k = 0.3333 0.5774 0.0937 ( 3207 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1112 -4.1112 -4.1106 -4.1106 3.0104 3.0104 4.6538 4.6538 4.6569 4.6569 5.6557 5.6557 6.4294 6.4294 6.4300 6.4300 15.5816 15.5816 17.1721 17.1721 17.1740 17.1740 19.8805 19.8805 k = 0.3333 0.5774 0.1031 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4660 -31.4660 -4.1107 -4.1107 -4.1102 -4.1102 3.0239 3.0239 4.6147 4.6147 4.6176 4.6176 5.6276 5.6276 6.4897 6.4897 6.4900 6.4900 15.6497 15.6497 17.0644 17.0644 17.0665 17.0665 19.8746 19.8746 k = 0.3333 0.5774 0.1124 ( 3204 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1103 -4.1103 -4.1097 -4.1097 3.0383 3.0383 4.5759 4.5759 4.5787 4.5787 5.5980 5.5980 6.5509 6.5509 6.5510 6.5510 15.7228 15.7228 16.9556 16.9556 16.9578 16.9578 19.8675 19.8675 k = 0.3333 0.5774 0.1218 ( 3210 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1098 -4.1098 -4.1093 -4.1093 3.0537 3.0537 4.5379 4.5379 4.5405 4.5405 5.5671 5.5671 6.6125 6.6125 6.6125 6.6125 15.8004 15.8004 16.8467 16.8467 16.8491 16.8491 19.8590 19.8590 k = 0.3333 0.5774 0.1312 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1093 -4.1093 -4.1088 -4.1088 3.0697 3.0697 4.5008 4.5008 4.5032 4.5032 5.5352 5.5352 6.6738 6.6738 6.6741 6.6741 15.8820 15.8820 16.7386 16.7386 16.7413 16.7413 19.8490 19.8490 k = 0.3333 0.5774 0.1405 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1088 -4.1088 -4.1083 -4.1083 3.0864 3.0864 4.4649 4.4649 4.4672 4.4672 5.5025 5.5025 6.7346 6.7346 6.7351 6.7351 15.9671 15.9671 16.6323 16.6323 16.6351 16.6351 19.8373 19.8373 k = 0.3333 0.5774 0.1499 ( 3210 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1083 -4.1083 -4.1078 -4.1078 3.1035 3.1035 4.4305 4.4305 4.4327 4.4327 5.4695 5.4695 6.7944 6.7944 6.7951 6.7951 16.0552 16.0552 16.5285 16.5285 16.5315 16.5315 19.8238 19.8238 k = 0.3333 0.5774 0.1593 ( 3213 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1078 -4.1078 -4.1073 -4.1073 3.1209 3.1209 4.3977 4.3977 4.3997 4.3997 5.4362 5.4362 6.8528 6.8528 6.8537 6.8537 16.1456 16.1456 16.4279 16.4279 16.4310 16.4310 19.8083 19.8083 k = 0.3333 0.5774 0.1686 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1073 -4.1073 -4.1068 -4.1068 3.1385 3.1385 4.3667 4.3667 4.3686 4.3686 5.4032 5.4032 6.9094 6.9094 6.9104 6.9104 16.2376 16.2376 16.3311 16.3311 16.3344 16.3344 19.7907 19.7907 k = 0.3333 0.5774 0.1780 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1069 -4.1069 -4.1063 -4.1063 3.1561 3.1561 4.3375 4.3375 4.3393 4.3393 5.3708 5.3708 6.9637 6.9637 6.9650 6.9650 16.2388 16.2388 16.2423 16.2423 16.3307 16.3307 19.7708 19.7708 k = 0.3333 0.5774 0.1874 ( 3216 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1064 -4.1064 -4.1059 -4.1059 3.1734 3.1734 4.3103 4.3103 4.3121 4.3121 5.3392 5.3392 7.0155 7.0155 7.0168 7.0168 16.1516 16.1516 16.1553 16.1553 16.4235 16.4235 19.7489 19.7489 k = 0.3333 0.5774 0.1967 ( 3222 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5013 -31.5013 -31.4660 -31.4660 -4.1060 -4.1060 -4.1054 -4.1054 3.1904 3.1904 4.2853 4.2853 4.2869 4.2869 5.3088 5.3088 7.0642 7.0642 7.0657 7.0657 16.0700 16.0700 16.0738 16.0738 16.5154 16.5154 19.7248 19.7248 k = 0.3333 0.5774 0.2061 ( 3204 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1055 -4.1055 -4.1050 -4.1050 3.2066 3.2066 4.2624 4.2624 4.2639 4.2639 5.2800 5.2800 7.1096 7.1096 7.1112 7.1112 15.9946 15.9946 15.9985 15.9985 16.6053 16.6053 19.6990 19.6990 k = 0.3333 0.5774 0.2155 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1052 -4.1052 -4.1047 -4.1047 3.2220 3.2220 4.2417 4.2417 4.2432 4.2432 5.2531 5.2531 7.1513 7.1513 7.1530 7.1530 15.9257 15.9257 15.9297 15.9297 16.6918 16.6918 19.6719 19.6719 k = 0.3333 0.5774 0.2248 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1048 -4.1048 -4.1043 -4.1043 3.2363 3.2363 4.2234 4.2234 4.2248 4.2248 5.2283 5.2283 7.1889 7.1889 7.1908 7.1908 15.8638 15.8638 15.8679 15.8679 16.7738 16.7738 19.6440 19.6440 k = 0.3333 0.5774 0.2342 ( 3201 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1045 -4.1045 -4.1040 -4.1040 3.2493 3.2493 4.2074 4.2074 4.2088 4.2088 5.2062 5.2062 7.2222 7.2222 7.2242 7.2242 15.8093 15.8093 15.8136 15.8136 16.8496 16.8496 19.6161 19.6161 k = 0.3333 0.5774 0.2436 ( 3201 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1042 -4.1042 -4.1037 -4.1037 3.2607 3.2607 4.1938 4.1938 4.1951 4.1951 5.1868 5.1868 7.2509 7.2509 7.2530 7.2530 15.7626 15.7626 15.7669 15.7669 16.9178 16.9178 19.5894 19.5894 k = 0.3333 0.5774 0.2529 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1040 -4.1040 -4.1035 -4.1035 3.2704 3.2704 4.1826 4.1826 4.1839 4.1839 5.1706 5.1706 7.2747 7.2747 7.2769 7.2769 15.7239 15.7239 15.7283 15.7283 16.9766 16.9766 19.5651 19.5651 k = 0.3333 0.5774 0.2623 ( 3204 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1038 -4.1038 -4.1034 -4.1034 3.2781 3.2781 4.1739 4.1739 4.1752 4.1752 5.1576 5.1576 7.2935 7.2935 7.2957 7.2957 15.6936 15.6936 15.6980 15.6980 17.0245 17.0245 19.5443 19.5443 k = 0.3333 0.5774 0.2717 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1037 -4.1037 -4.1032 -4.1032 3.2837 3.2837 4.1676 4.1676 4.1689 4.1689 5.1483 5.1483 7.3070 7.3070 7.3093 7.3093 15.6718 15.6718 15.6762 15.6762 17.0599 17.0599 19.5285 19.5285 k = 0.3333 0.5774 0.2811 ( 3201 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1036 -4.1036 -4.1031 -4.1031 3.2872 3.2872 4.1639 4.1639 4.1652 4.1652 5.1426 5.1426 7.3152 7.3152 7.3174 7.3174 15.6586 15.6586 15.6631 15.6631 17.0817 17.0817 19.5184 19.5184 k = 0.3333 0.5774 0.2904 ( 3198 PWs) bands (ev): -89.1211 -89.1211 -89.1211 -89.1211 -64.7970 -64.7970 -31.7733 -31.7733 -31.5012 -31.5012 -31.4659 -31.4659 -4.1036 -4.1036 -4.1031 -4.1031 3.2883 3.2883 4.1626 4.1626 4.1639 4.1639 5.1407 5.1407 7.3179 7.3179 7.3202 7.3202 15.6542 15.6542 15.6587 15.6587 17.0891 17.0891 19.5150 19.5150 Writing output data file MgxBeNx2.save init_run : 0.17s CPU 0.31s WALL ( 1 calls) electrons : 89.67s CPU 91.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 89.66s CPU 91.83s 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 : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 440 calls) cegterg : 82.84s CPU 84.34s WALL ( 513 calls) Called by sum_band: Called by *egterg: h_psi : 39.92s CPU 41.80s WALL ( 8724 calls) s_psi : 1.05s CPU 1.11s WALL ( 8724 calls) g_psi : 0.14s CPU 0.14s WALL ( 7771 calls) cdiaghg : 39.48s CPU 38.72s WALL ( 8211 calls) cegterg:over : 2.96s CPU 3.18s WALL ( 7771 calls) cegterg:upda : 2.20s CPU 2.32s WALL ( 7771 calls) cegterg:last : 1.19s CPU 1.43s WALL ( 1393 calls) cdiaghg:chol : 1.82s CPU 1.97s WALL ( 8211 calls) cdiaghg:inve : 1.14s CPU 1.16s WALL ( 8211 calls) cdiaghg:para : 2.06s CPU 2.15s WALL ( 16422 calls) Called by h_psi: h_psi:vloc : 36.56s CPU 38.24s WALL ( 8724 calls) h_psi:vnl : 3.30s CPU 3.48s WALL ( 8724 calls) add_vuspsi : 1.22s CPU 1.35s WALL ( 8724 calls) General routines calbec : 2.05s CPU 2.10s WALL ( 8724 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.49s CPU 34.11s WALL ( 682140 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.24s WALL ( 880 calls) Parallel routines fft_scatter : 16.66s CPU 17.64s WALL ( 682163 calls) PWSCF : 1m42.82s CPU 1m56.02s WALL This run was terminated on: 14:24: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=