Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./MgH2.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 37 11 1455 687 115 Max 62 38 12 1458 708 118 Sum 2217 1353 421 52419 25067 4179 bravais-lattice index = 14 lattice parameter (alat) = 8.4924 a.u. unit-cell volume = 409.5502 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.492429 celldm(2)= 1.000000 celldm(3)= 0.668669 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.668669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.495507 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 408 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0000000 0.0142857 -0.0000000), wk = 0.0024510 k( 3) = ( 0.0000000 0.0285714 -0.0000000), wk = 0.0024510 k( 4) = ( 0.0000000 0.0428571 -0.0000000), wk = 0.0024510 k( 5) = ( 0.0000000 0.0571429 -0.0000000), wk = 0.0024510 k( 6) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0024510 k( 7) = ( 0.0000000 0.0857143 -0.0000000), wk = 0.0024510 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0024510 k( 9) = ( 0.0000000 0.1142857 -0.0000000), wk = 0.0024510 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0024510 k( 11) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0024510 k( 12) = ( 0.0000000 0.1571429 -0.0000000), wk = 0.0024510 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0024510 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0024510 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0024510 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0024510 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0024510 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0024510 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0024510 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0024510 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0024510 k( 22) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0024510 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0024510 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0024510 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0024510 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0024510 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0024510 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0024510 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0024510 k( 30) = ( 0.0000000 0.4142857 -0.0000000), wk = 0.0024510 k( 31) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0024510 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0024510 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0024510 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0024510 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0024510 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 38) = ( 0.0142857 0.5000000 -0.0000000), wk = 0.0024510 k( 39) = ( 0.0285714 0.5000000 -0.0000000), wk = 0.0024510 k( 40) = ( 0.0428571 0.5000000 -0.0000000), wk = 0.0024510 k( 41) = ( 0.0571429 0.5000000 -0.0000000), wk = 0.0024510 k( 42) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0024510 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0024510 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0024510 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0024510 k( 46) = ( 0.1285714 0.5000000 -0.0000000), wk = 0.0024510 k( 47) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0024510 k( 48) = ( 0.1571429 0.5000000 -0.0000000), wk = 0.0024510 k( 49) = ( 0.1714286 0.5000000 -0.0000000), wk = 0.0024510 k( 50) = ( 0.1857143 0.5000000 -0.0000000), wk = 0.0024510 k( 51) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0024510 k( 52) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0024510 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0024510 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0024510 k( 55) = ( 0.2571429 0.5000000 -0.0000000), wk = 0.0024510 k( 56) = ( 0.2714286 0.5000000 -0.0000000), wk = 0.0024510 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0024510 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0024510 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0024510 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0024510 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0024510 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0024510 k( 63) = ( 0.3714286 0.5000000 -0.0000000), wk = 0.0024510 k( 64) = ( 0.3857143 0.5000000 -0.0000000), wk = 0.0024510 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0024510 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0024510 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0024510 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0024510 k( 69) = ( 0.4571429 0.5000000 -0.0000000), wk = 0.0024510 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0024510 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0024510 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 74) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0024510 k( 75) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0024510 k( 76) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0024510 k( 77) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0024510 k( 78) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0024510 k( 79) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0024510 k( 80) = ( 0.4300000 0.4300000 -0.0000000), wk = 0.0024510 k( 81) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0024510 k( 82) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0024510 k( 83) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024510 k( 84) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0024510 k( 85) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0024510 k( 86) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0024510 k( 87) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0024510 k( 88) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0024510 k( 89) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0024510 k( 90) = ( 0.3300000 0.3300000 -0.0000000), wk = 0.0024510 k( 91) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0024510 k( 92) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0024510 k( 93) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0024510 k( 94) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0024510 k( 95) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0024510 k( 96) = ( 0.2700000 0.2700000 -0.0000000), wk = 0.0024510 k( 97) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0024510 k( 98) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024510 k( 99) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0024510 k( 100) = ( 0.2300000 0.2300000 -0.0000000), wk = 0.0024510 k( 101) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0024510 k( 102) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0024510 k( 103) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024510 k( 104) = ( 0.1900000 0.1900000 -0.0000000), wk = 0.0024510 k( 105) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0024510 k( 106) = ( 0.1700000 0.1700000 -0.0000000), wk = 0.0024510 k( 107) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0024510 k( 108) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0024510 k( 109) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0024510 k( 110) = ( 0.1300000 0.1300000 -0.0000000), wk = 0.0024510 k( 111) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0024510 k( 112) = ( 0.1100000 0.1100000 -0.0000000), wk = 0.0024510 k( 113) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024510 k( 114) = ( 0.0900000 0.0900000 -0.0000000), wk = 0.0024510 k( 115) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0024510 k( 116) = ( 0.0700000 0.0700000 -0.0000000), wk = 0.0024510 k( 117) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0024510 k( 118) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0024510 k( 119) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0024510 k( 120) = ( 0.0300000 0.0300000 -0.0000000), wk = 0.0024510 k( 121) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0024510 k( 122) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0024510 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 125) = ( 0.0000000 0.0000000 0.0141086), wk = 0.0024510 k( 126) = ( 0.0000000 0.0000000 0.0282171), wk = 0.0024510 k( 127) = ( 0.0000000 0.0000000 0.0423257), wk = 0.0024510 k( 128) = ( 0.0000000 0.0000000 0.0564342), wk = 0.0024510 k( 129) = ( 0.0000000 0.0000000 0.0705428), wk = 0.0024510 k( 130) = ( 0.0000000 0.0000000 0.0846514), wk = 0.0024510 k( 131) = ( 0.0000000 0.0000000 0.0987599), wk = 0.0024510 k( 132) = ( 0.0000000 0.0000000 0.1128685), wk = 0.0024510 k( 133) = ( 0.0000000 0.0000000 0.1269771), wk = 0.0024510 k( 134) = ( 0.0000000 0.0000000 0.1410856), wk = 0.0024510 k( 135) = ( 0.0000000 0.0000000 0.1551942), wk = 0.0024510 k( 136) = ( 0.0000000 0.0000000 0.1693027), wk = 0.0024510 k( 137) = ( 0.0000000 0.0000000 0.1834113), wk = 0.0024510 k( 138) = ( 0.0000000 0.0000000 0.1975199), wk = 0.0024510 k( 139) = ( 0.0000000 0.0000000 0.2116284), wk = 0.0024510 k( 140) = ( 0.0000000 0.0000000 0.2257370), wk = 0.0024510 k( 141) = ( 0.0000000 0.0000000 0.2398455), wk = 0.0024510 k( 142) = ( 0.0000000 0.0000000 0.2539541), wk = 0.0024510 k( 143) = ( 0.0000000 0.0000000 0.2680627), wk = 0.0024510 k( 144) = ( 0.0000000 0.0000000 0.2821712), wk = 0.0024510 k( 145) = ( 0.0000000 0.0000000 0.2962798), wk = 0.0024510 k( 146) = ( 0.0000000 0.0000000 0.3103883), wk = 0.0024510 k( 147) = ( 0.0000000 0.0000000 0.3244969), wk = 0.0024510 k( 148) = ( 0.0000000 0.0000000 0.3386055), wk = 0.0024510 k( 149) = ( 0.0000000 0.0000000 0.3527140), wk = 0.0024510 k( 150) = ( 0.0000000 0.0000000 0.3668226), wk = 0.0024510 k( 151) = ( 0.0000000 0.0000000 0.3809312), wk = 0.0024510 k( 152) = ( 0.0000000 0.0000000 0.3950397), wk = 0.0024510 k( 153) = ( 0.0000000 0.0000000 0.4091483), wk = 0.0024510 k( 154) = ( 0.0000000 0.0000000 0.4232568), wk = 0.0024510 k( 155) = ( 0.0000000 0.0000000 0.4373654), wk = 0.0024510 k( 156) = ( 0.0000000 0.0000000 0.4514740), wk = 0.0024510 k( 157) = ( 0.0000000 0.0000000 0.4655825), wk = 0.0024510 k( 158) = ( 0.0000000 0.0000000 0.4796911), wk = 0.0024510 k( 159) = ( 0.0000000 0.0000000 0.4937996), wk = 0.0024510 k( 160) = ( 0.0000000 0.0000000 0.5079082), wk = 0.0024510 k( 161) = ( 0.0000000 0.0000000 0.5220168), wk = 0.0024510 k( 162) = ( 0.0000000 0.0000000 0.5361253), wk = 0.0024510 k( 163) = ( 0.0000000 0.0000000 0.5502339), wk = 0.0024510 k( 164) = ( 0.0000000 0.0000000 0.5643424), wk = 0.0024510 k( 165) = ( 0.0000000 0.0000000 0.5784510), wk = 0.0024510 k( 166) = ( 0.0000000 0.0000000 0.5925596), wk = 0.0024510 k( 167) = ( 0.0000000 0.0000000 0.6066681), wk = 0.0024510 k( 168) = ( 0.0000000 0.0000000 0.6207767), wk = 0.0024510 k( 169) = ( 0.0000000 0.0000000 0.6348853), wk = 0.0024510 k( 170) = ( 0.0000000 0.0000000 0.6489938), wk = 0.0024510 k( 171) = ( 0.0000000 0.0000000 0.6631024), wk = 0.0024510 k( 172) = ( 0.0000000 0.0000000 0.6772109), wk = 0.0024510 k( 173) = ( 0.0000000 0.0000000 0.6913195), wk = 0.0024510 k( 174) = ( 0.0000000 0.0000000 0.7054281), wk = 0.0024510 k( 175) = ( 0.0000000 0.0000000 0.7195366), wk = 0.0024510 k( 176) = ( 0.0000000 0.0000000 0.7336452), wk = 0.0024510 k( 177) = ( 0.0000000 0.0000000 0.7477537), wk = 0.0024510 k( 178) = ( 0.0000000 0.0000000 0.7477537), wk = 0.0024510 k( 179) = ( 0.0000000 0.0142857 0.7477537), wk = 0.0024510 k( 180) = ( 0.0000000 0.0285714 0.7477537), wk = 0.0024510 k( 181) = ( 0.0000000 0.0428571 0.7477537), wk = 0.0024510 k( 182) = ( 0.0000000 0.0571429 0.7477537), wk = 0.0024510 k( 183) = ( 0.0000000 0.0714286 0.7477537), wk = 0.0024510 k( 184) = ( 0.0000000 0.0857143 0.7477537), wk = 0.0024510 k( 185) = ( 0.0000000 0.1000000 0.7477537), wk = 0.0024510 k( 186) = ( 0.0000000 0.1142857 0.7477537), wk = 0.0024510 k( 187) = ( 0.0000000 0.1285714 0.7477537), wk = 0.0024510 k( 188) = ( 0.0000000 0.1428571 0.7477537), wk = 0.0024510 k( 189) = ( 0.0000000 0.1571429 0.7477537), wk = 0.0024510 k( 190) = ( 0.0000000 0.1714286 0.7477537), wk = 0.0024510 k( 191) = ( 0.0000000 0.1857143 0.7477537), wk = 0.0024510 k( 192) = ( 0.0000000 0.2000000 0.7477537), wk = 0.0024510 k( 193) = ( 0.0000000 0.2142857 0.7477537), wk = 0.0024510 k( 194) = ( 0.0000000 0.2285714 0.7477537), wk = 0.0024510 k( 195) = ( 0.0000000 0.2428571 0.7477537), wk = 0.0024510 k( 196) = ( 0.0000000 0.2571429 0.7477537), wk = 0.0024510 k( 197) = ( 0.0000000 0.2714286 0.7477537), wk = 0.0024510 k( 198) = ( 0.0000000 0.2857143 0.7477537), wk = 0.0024510 k( 199) = ( 0.0000000 0.3000000 0.7477537), wk = 0.0024510 k( 200) = ( 0.0000000 0.3142857 0.7477537), wk = 0.0024510 k( 201) = ( 0.0000000 0.3285714 0.7477537), wk = 0.0024510 k( 202) = ( 0.0000000 0.3428571 0.7477537), wk = 0.0024510 k( 203) = ( 0.0000000 0.3571429 0.7477537), wk = 0.0024510 k( 204) = ( 0.0000000 0.3714286 0.7477537), wk = 0.0024510 k( 205) = ( 0.0000000 0.3857143 0.7477537), wk = 0.0024510 k( 206) = ( 0.0000000 0.4000000 0.7477537), wk = 0.0024510 k( 207) = ( 0.0000000 0.4142857 0.7477537), wk = 0.0024510 k( 208) = ( 0.0000000 0.4285714 0.7477537), wk = 0.0024510 k( 209) = ( 0.0000000 0.4428571 0.7477537), wk = 0.0024510 k( 210) = ( 0.0000000 0.4571429 0.7477537), wk = 0.0024510 k( 211) = ( 0.0000000 0.4714286 0.7477537), wk = 0.0024510 k( 212) = ( 0.0000000 0.4857143 0.7477537), wk = 0.0024510 k( 213) = ( 0.0000000 0.5000000 0.7477537), wk = 0.0024510 k( 214) = ( 0.0000000 0.5000000 0.7477537), wk = 0.0024510 k( 215) = ( 0.0142857 0.5000000 0.7477537), wk = 0.0024510 k( 216) = ( 0.0285714 0.5000000 0.7477537), wk = 0.0024510 k( 217) = ( 0.0428571 0.5000000 0.7477537), wk = 0.0024510 k( 218) = ( 0.0571429 0.5000000 0.7477537), wk = 0.0024510 k( 219) = ( 0.0714286 0.5000000 0.7477537), wk = 0.0024510 k( 220) = ( 0.0857143 0.5000000 0.7477537), wk = 0.0024510 k( 221) = ( 0.1000000 0.5000000 0.7477537), wk = 0.0024510 k( 222) = ( 0.1142857 0.5000000 0.7477537), wk = 0.0024510 k( 223) = ( 0.1285714 0.5000000 0.7477537), wk = 0.0024510 k( 224) = ( 0.1428571 0.5000000 0.7477537), wk = 0.0024510 k( 225) = ( 0.1571429 0.5000000 0.7477537), wk = 0.0024510 k( 226) = ( 0.1714286 0.5000000 0.7477537), wk = 0.0024510 k( 227) = ( 0.1857143 0.5000000 0.7477537), wk = 0.0024510 k( 228) = ( 0.2000000 0.5000000 0.7477537), wk = 0.0024510 k( 229) = ( 0.2142857 0.5000000 0.7477537), wk = 0.0024510 k( 230) = ( 0.2285714 0.5000000 0.7477537), wk = 0.0024510 k( 231) = ( 0.2428571 0.5000000 0.7477537), wk = 0.0024510 k( 232) = ( 0.2571429 0.5000000 0.7477537), wk = 0.0024510 k( 233) = ( 0.2714286 0.5000000 0.7477537), wk = 0.0024510 k( 234) = ( 0.2857143 0.5000000 0.7477537), wk = 0.0024510 k( 235) = ( 0.3000000 0.5000000 0.7477537), wk = 0.0024510 k( 236) = ( 0.3142857 0.5000000 0.7477537), wk = 0.0024510 k( 237) = ( 0.3285714 0.5000000 0.7477537), wk = 0.0024510 k( 238) = ( 0.3428571 0.5000000 0.7477537), wk = 0.0024510 k( 239) = ( 0.3571429 0.5000000 0.7477537), wk = 0.0024510 k( 240) = ( 0.3714286 0.5000000 0.7477537), wk = 0.0024510 k( 241) = ( 0.3857143 0.5000000 0.7477537), wk = 0.0024510 k( 242) = ( 0.4000000 0.5000000 0.7477537), wk = 0.0024510 k( 243) = ( 0.4142857 0.5000000 0.7477537), wk = 0.0024510 k( 244) = ( 0.4285714 0.5000000 0.7477537), wk = 0.0024510 k( 245) = ( 0.4428571 0.5000000 0.7477537), wk = 0.0024510 k( 246) = ( 0.4571429 0.5000000 0.7477537), wk = 0.0024510 k( 247) = ( 0.4714286 0.5000000 0.7477537), wk = 0.0024510 k( 248) = ( 0.4857143 0.5000000 0.7477537), wk = 0.0024510 k( 249) = ( 0.5000000 0.5000000 0.7477537), wk = 0.0024510 k( 250) = ( 0.5000000 0.5000000 0.7477537), wk = 0.0024510 k( 251) = ( 0.4900000 0.4900000 0.7477537), wk = 0.0024510 k( 252) = ( 0.4800000 0.4800000 0.7477537), wk = 0.0024510 k( 253) = ( 0.4700000 0.4700000 0.7477537), wk = 0.0024510 k( 254) = ( 0.4600000 0.4600000 0.7477537), wk = 0.0024510 k( 255) = ( 0.4500000 0.4500000 0.7477537), wk = 0.0024510 k( 256) = ( 0.4400000 0.4400000 0.7477537), wk = 0.0024510 k( 257) = ( 0.4300000 0.4300000 0.7477537), wk = 0.0024510 k( 258) = ( 0.4200000 0.4200000 0.7477537), wk = 0.0024510 k( 259) = ( 0.4100000 0.4100000 0.7477537), wk = 0.0024510 k( 260) = ( 0.4000000 0.4000000 0.7477537), wk = 0.0024510 k( 261) = ( 0.3900000 0.3900000 0.7477537), wk = 0.0024510 k( 262) = ( 0.3800000 0.3800000 0.7477537), wk = 0.0024510 k( 263) = ( 0.3700000 0.3700000 0.7477537), wk = 0.0024510 k( 264) = ( 0.3600000 0.3600000 0.7477537), wk = 0.0024510 k( 265) = ( 0.3500000 0.3500000 0.7477537), wk = 0.0024510 k( 266) = ( 0.3400000 0.3400000 0.7477537), wk = 0.0024510 k( 267) = ( 0.3300000 0.3300000 0.7477537), wk = 0.0024510 k( 268) = ( 0.3200000 0.3200000 0.7477537), wk = 0.0024510 k( 269) = ( 0.3100000 0.3100000 0.7477537), wk = 0.0024510 k( 270) = ( 0.3000000 0.3000000 0.7477537), wk = 0.0024510 k( 271) = ( 0.2900000 0.2900000 0.7477537), wk = 0.0024510 k( 272) = ( 0.2800000 0.2800000 0.7477537), wk = 0.0024510 k( 273) = ( 0.2700000 0.2700000 0.7477537), wk = 0.0024510 k( 274) = ( 0.2600000 0.2600000 0.7477537), wk = 0.0024510 k( 275) = ( 0.2500000 0.2500000 0.7477537), wk = 0.0024510 k( 276) = ( 0.2400000 0.2400000 0.7477537), wk = 0.0024510 k( 277) = ( 0.2300000 0.2300000 0.7477537), wk = 0.0024510 k( 278) = ( 0.2200000 0.2200000 0.7477537), wk = 0.0024510 k( 279) = ( 0.2100000 0.2100000 0.7477537), wk = 0.0024510 k( 280) = ( 0.2000000 0.2000000 0.7477537), wk = 0.0024510 k( 281) = ( 0.1900000 0.1900000 0.7477537), wk = 0.0024510 k( 282) = ( 0.1800000 0.1800000 0.7477537), wk = 0.0024510 k( 283) = ( 0.1700000 0.1700000 0.7477537), wk = 0.0024510 k( 284) = ( 0.1600000 0.1600000 0.7477537), wk = 0.0024510 k( 285) = ( 0.1500000 0.1500000 0.7477537), wk = 0.0024510 k( 286) = ( 0.1400000 0.1400000 0.7477537), wk = 0.0024510 k( 287) = ( 0.1300000 0.1300000 0.7477537), wk = 0.0024510 k( 288) = ( 0.1200000 0.1200000 0.7477537), wk = 0.0024510 k( 289) = ( 0.1100000 0.1100000 0.7477537), wk = 0.0024510 k( 290) = ( 0.1000000 0.1000000 0.7477537), wk = 0.0024510 k( 291) = ( 0.0900000 0.0900000 0.7477537), wk = 0.0024510 k( 292) = ( 0.0800000 0.0800000 0.7477537), wk = 0.0024510 k( 293) = ( 0.0700000 0.0700000 0.7477537), wk = 0.0024510 k( 294) = ( 0.0600000 0.0600000 0.7477537), wk = 0.0024510 k( 295) = ( 0.0500000 0.0500000 0.7477537), wk = 0.0024510 k( 296) = ( 0.0400000 0.0400000 0.7477537), wk = 0.0024510 k( 297) = ( 0.0300000 0.0300000 0.7477537), wk = 0.0024510 k( 298) = ( 0.0200000 0.0200000 0.7477537), wk = 0.0024510 k( 299) = ( 0.0100000 0.0100000 0.7477537), wk = 0.0024510 k( 300) = ( 0.0000000 0.0000000 0.7477537), wk = 0.0024510 k( 301) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 302) = ( 0.0000000 0.5000000 0.0141086), wk = 0.0024510 k( 303) = ( 0.0000000 0.5000000 0.0282171), wk = 0.0024510 k( 304) = ( 0.0000000 0.5000000 0.0423257), wk = 0.0024510 k( 305) = ( 0.0000000 0.5000000 0.0564342), wk = 0.0024510 k( 306) = ( 0.0000000 0.5000000 0.0705428), wk = 0.0024510 k( 307) = ( 0.0000000 0.5000000 0.0846514), wk = 0.0024510 k( 308) = ( 0.0000000 0.5000000 0.0987599), wk = 0.0024510 k( 309) = ( 0.0000000 0.5000000 0.1128685), wk = 0.0024510 k( 310) = ( 0.0000000 0.5000000 0.1269771), wk = 0.0024510 k( 311) = ( 0.0000000 0.5000000 0.1410856), wk = 0.0024510 k( 312) = ( 0.0000000 0.5000000 0.1551942), wk = 0.0024510 k( 313) = ( 0.0000000 0.5000000 0.1693027), wk = 0.0024510 k( 314) = ( 0.0000000 0.5000000 0.1834113), wk = 0.0024510 k( 315) = ( 0.0000000 0.5000000 0.1975199), wk = 0.0024510 k( 316) = ( 0.0000000 0.5000000 0.2116284), wk = 0.0024510 k( 317) = ( 0.0000000 0.5000000 0.2257370), wk = 0.0024510 k( 318) = ( 0.0000000 0.5000000 0.2398455), wk = 0.0024510 k( 319) = ( 0.0000000 0.5000000 0.2539541), wk = 0.0024510 k( 320) = ( 0.0000000 0.5000000 0.2680627), wk = 0.0024510 k( 321) = ( 0.0000000 0.5000000 0.2821712), wk = 0.0024510 k( 322) = ( 0.0000000 0.5000000 0.2962798), wk = 0.0024510 k( 323) = ( 0.0000000 0.5000000 0.3103883), wk = 0.0024510 k( 324) = ( 0.0000000 0.5000000 0.3244969), wk = 0.0024510 k( 325) = ( 0.0000000 0.5000000 0.3386055), wk = 0.0024510 k( 326) = ( 0.0000000 0.5000000 0.3527140), wk = 0.0024510 k( 327) = ( 0.0000000 0.5000000 0.3668226), wk = 0.0024510 k( 328) = ( 0.0000000 0.5000000 0.3809312), wk = 0.0024510 k( 329) = ( 0.0000000 0.5000000 0.3950397), wk = 0.0024510 k( 330) = ( 0.0000000 0.5000000 0.4091483), wk = 0.0024510 k( 331) = ( 0.0000000 0.5000000 0.4232568), wk = 0.0024510 k( 332) = ( 0.0000000 0.5000000 0.4373654), wk = 0.0024510 k( 333) = ( 0.0000000 0.5000000 0.4514740), wk = 0.0024510 k( 334) = ( 0.0000000 0.5000000 0.4655825), wk = 0.0024510 k( 335) = ( 0.0000000 0.5000000 0.4796911), wk = 0.0024510 k( 336) = ( 0.0000000 0.5000000 0.4937996), wk = 0.0024510 k( 337) = ( 0.0000000 0.5000000 0.5079082), wk = 0.0024510 k( 338) = ( 0.0000000 0.5000000 0.5220168), wk = 0.0024510 k( 339) = ( 0.0000000 0.5000000 0.5361253), wk = 0.0024510 k( 340) = ( 0.0000000 0.5000000 0.5502339), wk = 0.0024510 k( 341) = ( 0.0000000 0.5000000 0.5643424), wk = 0.0024510 k( 342) = ( 0.0000000 0.5000000 0.5784510), wk = 0.0024510 k( 343) = ( 0.0000000 0.5000000 0.5925596), wk = 0.0024510 k( 344) = ( 0.0000000 0.5000000 0.6066681), wk = 0.0024510 k( 345) = ( 0.0000000 0.5000000 0.6207767), wk = 0.0024510 k( 346) = ( 0.0000000 0.5000000 0.6348853), wk = 0.0024510 k( 347) = ( 0.0000000 0.5000000 0.6489938), wk = 0.0024510 k( 348) = ( 0.0000000 0.5000000 0.6631024), wk = 0.0024510 k( 349) = ( 0.0000000 0.5000000 0.6772109), wk = 0.0024510 k( 350) = ( 0.0000000 0.5000000 0.6913195), wk = 0.0024510 k( 351) = ( 0.0000000 0.5000000 0.7054281), wk = 0.0024510 k( 352) = ( 0.0000000 0.5000000 0.7195366), wk = 0.0024510 k( 353) = ( 0.0000000 0.5000000 0.7336452), wk = 0.0024510 k( 354) = ( 0.0000000 0.5000000 0.7477537), wk = 0.0024510 k( 355) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 356) = ( 0.5000000 0.5000000 0.0141086), wk = 0.0024510 k( 357) = ( 0.5000000 0.5000000 0.0282171), wk = 0.0024510 k( 358) = ( 0.5000000 0.5000000 0.0423257), wk = 0.0024510 k( 359) = ( 0.5000000 0.5000000 0.0564342), wk = 0.0024510 k( 360) = ( 0.5000000 0.5000000 0.0705428), wk = 0.0024510 k( 361) = ( 0.5000000 0.5000000 0.0846514), wk = 0.0024510 k( 362) = ( 0.5000000 0.5000000 0.0987599), wk = 0.0024510 k( 363) = ( 0.5000000 0.5000000 0.1128685), wk = 0.0024510 k( 364) = ( 0.5000000 0.5000000 0.1269771), wk = 0.0024510 k( 365) = ( 0.5000000 0.5000000 0.1410856), wk = 0.0024510 k( 366) = ( 0.5000000 0.5000000 0.1551942), wk = 0.0024510 k( 367) = ( 0.5000000 0.5000000 0.1693027), wk = 0.0024510 k( 368) = ( 0.5000000 0.5000000 0.1834113), wk = 0.0024510 k( 369) = ( 0.5000000 0.5000000 0.1975199), wk = 0.0024510 k( 370) = ( 0.5000000 0.5000000 0.2116284), wk = 0.0024510 k( 371) = ( 0.5000000 0.5000000 0.2257370), wk = 0.0024510 k( 372) = ( 0.5000000 0.5000000 0.2398455), wk = 0.0024510 k( 373) = ( 0.5000000 0.5000000 0.2539541), wk = 0.0024510 k( 374) = ( 0.5000000 0.5000000 0.2680627), wk = 0.0024510 k( 375) = ( 0.5000000 0.5000000 0.2821712), wk = 0.0024510 k( 376) = ( 0.5000000 0.5000000 0.2962798), wk = 0.0024510 k( 377) = ( 0.5000000 0.5000000 0.3103883), wk = 0.0024510 k( 378) = ( 0.5000000 0.5000000 0.3244969), wk = 0.0024510 k( 379) = ( 0.5000000 0.5000000 0.3386055), wk = 0.0024510 k( 380) = ( 0.5000000 0.5000000 0.3527140), wk = 0.0024510 k( 381) = ( 0.5000000 0.5000000 0.3668226), wk = 0.0024510 k( 382) = ( 0.5000000 0.5000000 0.3809312), wk = 0.0024510 k( 383) = ( 0.5000000 0.5000000 0.3950397), wk = 0.0024510 k( 384) = ( 0.5000000 0.5000000 0.4091483), wk = 0.0024510 k( 385) = ( 0.5000000 0.5000000 0.4232568), wk = 0.0024510 k( 386) = ( 0.5000000 0.5000000 0.4373654), wk = 0.0024510 k( 387) = ( 0.5000000 0.5000000 0.4514740), wk = 0.0024510 k( 388) = ( 0.5000000 0.5000000 0.4655825), wk = 0.0024510 k( 389) = ( 0.5000000 0.5000000 0.4796911), wk = 0.0024510 k( 390) = ( 0.5000000 0.5000000 0.4937996), wk = 0.0024510 k( 391) = ( 0.5000000 0.5000000 0.5079082), wk = 0.0024510 k( 392) = ( 0.5000000 0.5000000 0.5220168), wk = 0.0024510 k( 393) = ( 0.5000000 0.5000000 0.5361253), wk = 0.0024510 k( 394) = ( 0.5000000 0.5000000 0.5502339), wk = 0.0024510 k( 395) = ( 0.5000000 0.5000000 0.5643424), wk = 0.0024510 k( 396) = ( 0.5000000 0.5000000 0.5784510), wk = 0.0024510 k( 397) = ( 0.5000000 0.5000000 0.5925596), wk = 0.0024510 k( 398) = ( 0.5000000 0.5000000 0.6066681), wk = 0.0024510 k( 399) = ( 0.5000000 0.5000000 0.6207767), wk = 0.0024510 k( 400) = ( 0.5000000 0.5000000 0.6348853), wk = 0.0024510 k( 401) = ( 0.5000000 0.5000000 0.6489938), wk = 0.0024510 k( 402) = ( 0.5000000 0.5000000 0.6631024), wk = 0.0024510 k( 403) = ( 0.5000000 0.5000000 0.6772109), wk = 0.0024510 k( 404) = ( 0.5000000 0.5000000 0.6913195), wk = 0.0024510 k( 405) = ( 0.5000000 0.5000000 0.7054281), wk = 0.0024510 k( 406) = ( 0.5000000 0.5000000 0.7195366), wk = 0.0024510 k( 407) = ( 0.5000000 0.5000000 0.7336452), wk = 0.0024510 k( 408) = ( 0.5000000 0.5000000 0.7477537), wk = 0.0024510 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 2) = ( 0.0000000 0.0142857 0.0000000), wk = 0.0024510 k( 3) = ( 0.0000000 0.0285714 0.0000000), wk = 0.0024510 k( 4) = ( 0.0000000 0.0428571 0.0000000), wk = 0.0024510 k( 5) = ( 0.0000000 0.0571429 0.0000000), wk = 0.0024510 k( 6) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0024510 k( 7) = ( 0.0000000 0.0857143 0.0000000), wk = 0.0024510 k( 8) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0024510 k( 9) = ( 0.0000000 0.1142857 0.0000000), wk = 0.0024510 k( 10) = ( 0.0000000 0.1285714 -0.0000000), wk = 0.0024510 k( 11) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0024510 k( 12) = ( 0.0000000 0.1571429 0.0000000), wk = 0.0024510 k( 13) = ( 0.0000000 0.1714286 -0.0000000), wk = 0.0024510 k( 14) = ( 0.0000000 0.1857143 -0.0000000), wk = 0.0024510 k( 15) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0024510 k( 16) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0024510 k( 17) = ( 0.0000000 0.2285714 -0.0000000), wk = 0.0024510 k( 18) = ( 0.0000000 0.2428571 -0.0000000), wk = 0.0024510 k( 19) = ( 0.0000000 0.2571429 -0.0000000), wk = 0.0024510 k( 20) = ( 0.0000000 0.2714286 -0.0000000), wk = 0.0024510 k( 21) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0024510 k( 22) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0024510 k( 23) = ( 0.0000000 0.3142857 -0.0000000), wk = 0.0024510 k( 24) = ( 0.0000000 0.3285714 -0.0000000), wk = 0.0024510 k( 25) = ( 0.0000000 0.3428571 -0.0000000), wk = 0.0024510 k( 26) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0024510 k( 27) = ( 0.0000000 0.3714286 -0.0000000), wk = 0.0024510 k( 28) = ( 0.0000000 0.3857143 -0.0000000), wk = 0.0024510 k( 29) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0024510 k( 30) = ( 0.0000000 0.4142857 0.0000000), wk = 0.0024510 k( 31) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0024510 k( 32) = ( 0.0000000 0.4428571 -0.0000000), wk = 0.0024510 k( 33) = ( 0.0000000 0.4571429 -0.0000000), wk = 0.0024510 k( 34) = ( 0.0000000 0.4714286 -0.0000000), wk = 0.0024510 k( 35) = ( 0.0000000 0.4857143 -0.0000000), wk = 0.0024510 k( 36) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 38) = ( 0.0142857 0.5000000 0.0000000), wk = 0.0024510 k( 39) = ( 0.0285714 0.5000000 0.0000000), wk = 0.0024510 k( 40) = ( 0.0428571 0.5000000 0.0000000), wk = 0.0024510 k( 41) = ( 0.0571429 0.5000000 0.0000000), wk = 0.0024510 k( 42) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0024510 k( 43) = ( 0.0857143 0.5000000 -0.0000000), wk = 0.0024510 k( 44) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0024510 k( 45) = ( 0.1142857 0.5000000 -0.0000000), wk = 0.0024510 k( 46) = ( 0.1285714 0.5000000 0.0000000), wk = 0.0024510 k( 47) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0024510 k( 48) = ( 0.1571429 0.5000000 0.0000000), wk = 0.0024510 k( 49) = ( 0.1714286 0.5000000 0.0000000), wk = 0.0024510 k( 50) = ( 0.1857143 0.5000000 0.0000000), wk = 0.0024510 k( 51) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0024510 k( 52) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0024510 k( 53) = ( 0.2285714 0.5000000 -0.0000000), wk = 0.0024510 k( 54) = ( 0.2428571 0.5000000 -0.0000000), wk = 0.0024510 k( 55) = ( 0.2571429 0.5000000 0.0000000), wk = 0.0024510 k( 56) = ( 0.2714286 0.5000000 0.0000000), wk = 0.0024510 k( 57) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0024510 k( 58) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0024510 k( 59) = ( 0.3142857 0.5000000 -0.0000000), wk = 0.0024510 k( 60) = ( 0.3285714 0.5000000 -0.0000000), wk = 0.0024510 k( 61) = ( 0.3428571 0.5000000 -0.0000000), wk = 0.0024510 k( 62) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0024510 k( 63) = ( 0.3714286 0.5000000 0.0000000), wk = 0.0024510 k( 64) = ( 0.3857143 0.5000000 0.0000000), wk = 0.0024510 k( 65) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0024510 k( 66) = ( 0.4142857 0.5000000 -0.0000000), wk = 0.0024510 k( 67) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0024510 k( 68) = ( 0.4428571 0.5000000 -0.0000000), wk = 0.0024510 k( 69) = ( 0.4571429 0.5000000 0.0000000), wk = 0.0024510 k( 70) = ( 0.4714286 0.5000000 -0.0000000), wk = 0.0024510 k( 71) = ( 0.4857143 0.5000000 -0.0000000), wk = 0.0024510 k( 72) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 73) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 74) = ( 0.4900000 0.4900000 -0.0000000), wk = 0.0024510 k( 75) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0024510 k( 76) = ( 0.4700000 0.4700000 -0.0000000), wk = 0.0024510 k( 77) = ( 0.4600000 0.4600000 0.0000000), wk = 0.0024510 k( 78) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0024510 k( 79) = ( 0.4400000 0.4400000 0.0000000), wk = 0.0024510 k( 80) = ( 0.4300000 0.4300000 0.0000000), wk = 0.0024510 k( 81) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0024510 k( 82) = ( 0.4100000 0.4100000 -0.0000000), wk = 0.0024510 k( 83) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024510 k( 84) = ( 0.3900000 0.3900000 -0.0000000), wk = 0.0024510 k( 85) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0024510 k( 86) = ( 0.3700000 0.3700000 -0.0000000), wk = 0.0024510 k( 87) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0024510 k( 88) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0024510 k( 89) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0024510 k( 90) = ( 0.3300000 0.3300000 0.0000000), wk = 0.0024510 k( 91) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0024510 k( 92) = ( 0.3100000 0.3100000 -0.0000000), wk = 0.0024510 k( 93) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0024510 k( 94) = ( 0.2900000 0.2900000 -0.0000000), wk = 0.0024510 k( 95) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0024510 k( 96) = ( 0.2700000 0.2700000 0.0000000), wk = 0.0024510 k( 97) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0024510 k( 98) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024510 k( 99) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0024510 k( 100) = ( 0.2300000 0.2300000 0.0000000), wk = 0.0024510 k( 101) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0024510 k( 102) = ( 0.2100000 0.2100000 -0.0000000), wk = 0.0024510 k( 103) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024510 k( 104) = ( 0.1900000 0.1900000 0.0000000), wk = 0.0024510 k( 105) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0024510 k( 106) = ( 0.1700000 0.1700000 0.0000000), wk = 0.0024510 k( 107) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0024510 k( 108) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0024510 k( 109) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0024510 k( 110) = ( 0.1300000 0.1300000 0.0000000), wk = 0.0024510 k( 111) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0024510 k( 112) = ( 0.1100000 0.1100000 0.0000000), wk = 0.0024510 k( 113) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024510 k( 114) = ( 0.0900000 0.0900000 0.0000000), wk = 0.0024510 k( 115) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0024510 k( 116) = ( 0.0700000 0.0700000 0.0000000), wk = 0.0024510 k( 117) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0024510 k( 118) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0024510 k( 119) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0024510 k( 120) = ( 0.0300000 0.0300000 0.0000000), wk = 0.0024510 k( 121) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0024510 k( 122) = ( 0.0100000 0.0100000 -0.0000000), wk = 0.0024510 k( 123) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 124) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024510 k( 125) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0024510 k( 126) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0024510 k( 127) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0024510 k( 128) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0024510 k( 129) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0024510 k( 130) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0024510 k( 131) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0024510 k( 132) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0024510 k( 133) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0024510 k( 134) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0024510 k( 135) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0024510 k( 136) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0024510 k( 137) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0024510 k( 138) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0024510 k( 139) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0024510 k( 140) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0024510 k( 141) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0024510 k( 142) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0024510 k( 143) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0024510 k( 144) = ( 0.0000000 0.0000000 0.1886792), wk = 0.0024510 k( 145) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0024510 k( 146) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0024510 k( 147) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0024510 k( 148) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0024510 k( 149) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0024510 k( 150) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0024510 k( 151) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0024510 k( 152) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0024510 k( 153) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0024510 k( 154) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0024510 k( 155) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0024510 k( 156) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0024510 k( 157) = ( 0.0000000 0.0000000 0.3113207), wk = 0.0024510 k( 158) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0024510 k( 159) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0024510 k( 160) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0024510 k( 161) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0024510 k( 162) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0024510 k( 163) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0024510 k( 164) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0024510 k( 165) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0024510 k( 166) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0024510 k( 167) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0024510 k( 168) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0024510 k( 169) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0024510 k( 170) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0024510 k( 171) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0024510 k( 172) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0024510 k( 173) = ( 0.0000000 0.0000000 0.4622641), wk = 0.0024510 k( 174) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0024510 k( 175) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0024510 k( 176) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0024510 k( 177) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 178) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 179) = ( 0.0000000 0.0142857 0.5000000), wk = 0.0024510 k( 180) = ( 0.0000000 0.0285714 0.5000000), wk = 0.0024510 k( 181) = ( 0.0000000 0.0428571 0.5000000), wk = 0.0024510 k( 182) = ( 0.0000000 0.0571429 0.5000000), wk = 0.0024510 k( 183) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0024510 k( 184) = ( 0.0000000 0.0857143 0.5000000), wk = 0.0024510 k( 185) = ( 0.0000000 0.1000000 0.5000000), wk = 0.0024510 k( 186) = ( 0.0000000 0.1142857 0.5000000), wk = 0.0024510 k( 187) = ( 0.0000000 0.1285714 0.5000000), wk = 0.0024510 k( 188) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0024510 k( 189) = ( 0.0000000 0.1571429 0.5000000), wk = 0.0024510 k( 190) = ( 0.0000000 0.1714286 0.5000000), wk = 0.0024510 k( 191) = ( 0.0000000 0.1857143 0.5000000), wk = 0.0024510 k( 192) = ( 0.0000000 0.2000000 0.5000000), wk = 0.0024510 k( 193) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0024510 k( 194) = ( 0.0000000 0.2285714 0.5000000), wk = 0.0024510 k( 195) = ( 0.0000000 0.2428571 0.5000000), wk = 0.0024510 k( 196) = ( 0.0000000 0.2571429 0.5000000), wk = 0.0024510 k( 197) = ( 0.0000000 0.2714286 0.5000000), wk = 0.0024510 k( 198) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0024510 k( 199) = ( 0.0000000 0.3000000 0.5000000), wk = 0.0024510 k( 200) = ( 0.0000000 0.3142857 0.5000000), wk = 0.0024510 k( 201) = ( 0.0000000 0.3285714 0.5000000), wk = 0.0024510 k( 202) = ( 0.0000000 0.3428571 0.5000000), wk = 0.0024510 k( 203) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0024510 k( 204) = ( 0.0000000 0.3714286 0.5000000), wk = 0.0024510 k( 205) = ( 0.0000000 0.3857143 0.5000000), wk = 0.0024510 k( 206) = ( 0.0000000 0.4000000 0.5000000), wk = 0.0024510 k( 207) = ( 0.0000000 0.4142857 0.5000000), wk = 0.0024510 k( 208) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0024510 k( 209) = ( 0.0000000 0.4428571 0.5000000), wk = 0.0024510 k( 210) = ( 0.0000000 0.4571429 0.5000000), wk = 0.0024510 k( 211) = ( 0.0000000 0.4714286 0.5000000), wk = 0.0024510 k( 212) = ( 0.0000000 0.4857143 0.5000000), wk = 0.0024510 k( 213) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024510 k( 214) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024510 k( 215) = ( 0.0142857 0.5000000 0.5000000), wk = 0.0024510 k( 216) = ( 0.0285714 0.5000000 0.5000000), wk = 0.0024510 k( 217) = ( 0.0428571 0.5000000 0.5000000), wk = 0.0024510 k( 218) = ( 0.0571429 0.5000000 0.5000000), wk = 0.0024510 k( 219) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0024510 k( 220) = ( 0.0857143 0.5000000 0.5000000), wk = 0.0024510 k( 221) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0024510 k( 222) = ( 0.1142857 0.5000000 0.5000000), wk = 0.0024510 k( 223) = ( 0.1285714 0.5000000 0.5000000), wk = 0.0024510 k( 224) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0024510 k( 225) = ( 0.1571429 0.5000000 0.5000000), wk = 0.0024510 k( 226) = ( 0.1714286 0.5000000 0.5000000), wk = 0.0024510 k( 227) = ( 0.1857143 0.5000000 0.5000000), wk = 0.0024510 k( 228) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0024510 k( 229) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0024510 k( 230) = ( 0.2285714 0.5000000 0.5000000), wk = 0.0024510 k( 231) = ( 0.2428571 0.5000000 0.5000000), wk = 0.0024510 k( 232) = ( 0.2571429 0.5000000 0.5000000), wk = 0.0024510 k( 233) = ( 0.2714286 0.5000000 0.5000000), wk = 0.0024510 k( 234) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0024510 k( 235) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0024510 k( 236) = ( 0.3142857 0.5000000 0.5000000), wk = 0.0024510 k( 237) = ( 0.3285714 0.5000000 0.5000000), wk = 0.0024510 k( 238) = ( 0.3428571 0.5000000 0.5000000), wk = 0.0024510 k( 239) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0024510 k( 240) = ( 0.3714286 0.5000000 0.5000000), wk = 0.0024510 k( 241) = ( 0.3857143 0.5000000 0.5000000), wk = 0.0024510 k( 242) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0024510 k( 243) = ( 0.4142857 0.5000000 0.5000000), wk = 0.0024510 k( 244) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0024510 k( 245) = ( 0.4428571 0.5000000 0.5000000), wk = 0.0024510 k( 246) = ( 0.4571429 0.5000000 0.5000000), wk = 0.0024510 k( 247) = ( 0.4714286 0.5000000 0.5000000), wk = 0.0024510 k( 248) = ( 0.4857143 0.5000000 0.5000000), wk = 0.0024510 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 250) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 k( 251) = ( 0.4900000 0.4900000 0.5000000), wk = 0.0024510 k( 252) = ( 0.4800000 0.4800000 0.5000000), wk = 0.0024510 k( 253) = ( 0.4700000 0.4700000 0.5000000), wk = 0.0024510 k( 254) = ( 0.4600000 0.4600000 0.5000000), wk = 0.0024510 k( 255) = ( 0.4500000 0.4500000 0.5000000), wk = 0.0024510 k( 256) = ( 0.4400000 0.4400000 0.5000000), wk = 0.0024510 k( 257) = ( 0.4300000 0.4300000 0.5000000), wk = 0.0024510 k( 258) = ( 0.4200000 0.4200000 0.5000000), wk = 0.0024510 k( 259) = ( 0.4100000 0.4100000 0.5000000), wk = 0.0024510 k( 260) = ( 0.4000000 0.4000000 0.5000000), wk = 0.0024510 k( 261) = ( 0.3900000 0.3900000 0.5000000), wk = 0.0024510 k( 262) = ( 0.3800000 0.3800000 0.5000000), wk = 0.0024510 k( 263) = ( 0.3700000 0.3700000 0.5000000), wk = 0.0024510 k( 264) = ( 0.3600000 0.3600000 0.5000000), wk = 0.0024510 k( 265) = ( 0.3500000 0.3500000 0.5000000), wk = 0.0024510 k( 266) = ( 0.3400000 0.3400000 0.5000000), wk = 0.0024510 k( 267) = ( 0.3300000 0.3300000 0.5000000), wk = 0.0024510 k( 268) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0024510 k( 269) = ( 0.3100000 0.3100000 0.5000000), wk = 0.0024510 k( 270) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0024510 k( 271) = ( 0.2900000 0.2900000 0.5000000), wk = 0.0024510 k( 272) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0024510 k( 273) = ( 0.2700000 0.2700000 0.5000000), wk = 0.0024510 k( 274) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0024510 k( 275) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024510 k( 276) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0024510 k( 277) = ( 0.2300000 0.2300000 0.5000000), wk = 0.0024510 k( 278) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0024510 k( 279) = ( 0.2100000 0.2100000 0.5000000), wk = 0.0024510 k( 280) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0024510 k( 281) = ( 0.1900000 0.1900000 0.5000000), wk = 0.0024510 k( 282) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0024510 k( 283) = ( 0.1700000 0.1700000 0.5000000), wk = 0.0024510 k( 284) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0024510 k( 285) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0024510 k( 286) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0024510 k( 287) = ( 0.1300000 0.1300000 0.5000000), wk = 0.0024510 k( 288) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0024510 k( 289) = ( 0.1100000 0.1100000 0.5000000), wk = 0.0024510 k( 290) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0024510 k( 291) = ( 0.0900000 0.0900000 0.5000000), wk = 0.0024510 k( 292) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0024510 k( 293) = ( 0.0700000 0.0700000 0.5000000), wk = 0.0024510 k( 294) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0024510 k( 295) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0024510 k( 296) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0024510 k( 297) = ( 0.0300000 0.0300000 0.5000000), wk = 0.0024510 k( 298) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0024510 k( 299) = ( 0.0100000 0.0100000 0.5000000), wk = 0.0024510 k( 300) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024510 k( 301) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024510 k( 302) = ( 0.0000000 0.5000000 0.0094340), wk = 0.0024510 k( 303) = ( 0.0000000 0.5000000 0.0188679), wk = 0.0024510 k( 304) = ( 0.0000000 0.5000000 0.0283019), wk = 0.0024510 k( 305) = ( 0.0000000 0.5000000 0.0377359), wk = 0.0024510 k( 306) = ( 0.0000000 0.5000000 0.0471698), wk = 0.0024510 k( 307) = ( 0.0000000 0.5000000 0.0566038), wk = 0.0024510 k( 308) = ( 0.0000000 0.5000000 0.0660377), wk = 0.0024510 k( 309) = ( 0.0000000 0.5000000 0.0754717), wk = 0.0024510 k( 310) = ( 0.0000000 0.5000000 0.0849057), wk = 0.0024510 k( 311) = ( 0.0000000 0.5000000 0.0943396), wk = 0.0024510 k( 312) = ( 0.0000000 0.5000000 0.1037736), wk = 0.0024510 k( 313) = ( 0.0000000 0.5000000 0.1132076), wk = 0.0024510 k( 314) = ( 0.0000000 0.5000000 0.1226415), wk = 0.0024510 k( 315) = ( 0.0000000 0.5000000 0.1320755), wk = 0.0024510 k( 316) = ( 0.0000000 0.5000000 0.1415094), wk = 0.0024510 k( 317) = ( 0.0000000 0.5000000 0.1509434), wk = 0.0024510 k( 318) = ( 0.0000000 0.5000000 0.1603774), wk = 0.0024510 k( 319) = ( 0.0000000 0.5000000 0.1698113), wk = 0.0024510 k( 320) = ( 0.0000000 0.5000000 0.1792453), wk = 0.0024510 k( 321) = ( 0.0000000 0.5000000 0.1886792), wk = 0.0024510 k( 322) = ( 0.0000000 0.5000000 0.1981132), wk = 0.0024510 k( 323) = ( 0.0000000 0.5000000 0.2075472), wk = 0.0024510 k( 324) = ( 0.0000000 0.5000000 0.2169811), wk = 0.0024510 k( 325) = ( 0.0000000 0.5000000 0.2264151), wk = 0.0024510 k( 326) = ( 0.0000000 0.5000000 0.2358491), wk = 0.0024510 k( 327) = ( 0.0000000 0.5000000 0.2452830), wk = 0.0024510 k( 328) = ( 0.0000000 0.5000000 0.2547170), wk = 0.0024510 k( 329) = ( 0.0000000 0.5000000 0.2641509), wk = 0.0024510 k( 330) = ( 0.0000000 0.5000000 0.2735849), wk = 0.0024510 k( 331) = ( 0.0000000 0.5000000 0.2830189), wk = 0.0024510 k( 332) = ( 0.0000000 0.5000000 0.2924528), wk = 0.0024510 k( 333) = ( 0.0000000 0.5000000 0.3018868), wk = 0.0024510 k( 334) = ( 0.0000000 0.5000000 0.3113207), wk = 0.0024510 k( 335) = ( 0.0000000 0.5000000 0.3207547), wk = 0.0024510 k( 336) = ( 0.0000000 0.5000000 0.3301887), wk = 0.0024510 k( 337) = ( 0.0000000 0.5000000 0.3396226), wk = 0.0024510 k( 338) = ( 0.0000000 0.5000000 0.3490566), wk = 0.0024510 k( 339) = ( 0.0000000 0.5000000 0.3584906), wk = 0.0024510 k( 340) = ( 0.0000000 0.5000000 0.3679245), wk = 0.0024510 k( 341) = ( 0.0000000 0.5000000 0.3773585), wk = 0.0024510 k( 342) = ( 0.0000000 0.5000000 0.3867925), wk = 0.0024510 k( 343) = ( 0.0000000 0.5000000 0.3962264), wk = 0.0024510 k( 344) = ( 0.0000000 0.5000000 0.4056604), wk = 0.0024510 k( 345) = ( 0.0000000 0.5000000 0.4150943), wk = 0.0024510 k( 346) = ( 0.0000000 0.5000000 0.4245283), wk = 0.0024510 k( 347) = ( 0.0000000 0.5000000 0.4339623), wk = 0.0024510 k( 348) = ( 0.0000000 0.5000000 0.4433962), wk = 0.0024510 k( 349) = ( 0.0000000 0.5000000 0.4528302), wk = 0.0024510 k( 350) = ( 0.0000000 0.5000000 0.4622642), wk = 0.0024510 k( 351) = ( 0.0000000 0.5000000 0.4716981), wk = 0.0024510 k( 352) = ( 0.0000000 0.5000000 0.4811321), wk = 0.0024510 k( 353) = ( 0.0000000 0.5000000 0.4905660), wk = 0.0024510 k( 354) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0024510 k( 355) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024510 k( 356) = ( 0.5000000 0.5000000 0.0094340), wk = 0.0024510 k( 357) = ( 0.5000000 0.5000000 0.0188679), wk = 0.0024510 k( 358) = ( 0.5000000 0.5000000 0.0283019), wk = 0.0024510 k( 359) = ( 0.5000000 0.5000000 0.0377359), wk = 0.0024510 k( 360) = ( 0.5000000 0.5000000 0.0471698), wk = 0.0024510 k( 361) = ( 0.5000000 0.5000000 0.0566038), wk = 0.0024510 k( 362) = ( 0.5000000 0.5000000 0.0660377), wk = 0.0024510 k( 363) = ( 0.5000000 0.5000000 0.0754717), wk = 0.0024510 k( 364) = ( 0.5000000 0.5000000 0.0849057), wk = 0.0024510 k( 365) = ( 0.5000000 0.5000000 0.0943396), wk = 0.0024510 k( 366) = ( 0.5000000 0.5000000 0.1037736), wk = 0.0024510 k( 367) = ( 0.5000000 0.5000000 0.1132076), wk = 0.0024510 k( 368) = ( 0.5000000 0.5000000 0.1226415), wk = 0.0024510 k( 369) = ( 0.5000000 0.5000000 0.1320755), wk = 0.0024510 k( 370) = ( 0.5000000 0.5000000 0.1415094), wk = 0.0024510 k( 371) = ( 0.5000000 0.5000000 0.1509434), wk = 0.0024510 k( 372) = ( 0.5000000 0.5000000 0.1603774), wk = 0.0024510 k( 373) = ( 0.5000000 0.5000000 0.1698113), wk = 0.0024510 k( 374) = ( 0.5000000 0.5000000 0.1792453), wk = 0.0024510 k( 375) = ( 0.5000000 0.5000000 0.1886792), wk = 0.0024510 k( 376) = ( 0.5000000 0.5000000 0.1981132), wk = 0.0024510 k( 377) = ( 0.5000000 0.5000000 0.2075472), wk = 0.0024510 k( 378) = ( 0.5000000 0.5000000 0.2169811), wk = 0.0024510 k( 379) = ( 0.5000000 0.5000000 0.2264151), wk = 0.0024510 k( 380) = ( 0.5000000 0.5000000 0.2358491), wk = 0.0024510 k( 381) = ( 0.5000000 0.5000000 0.2452830), wk = 0.0024510 k( 382) = ( 0.5000000 0.5000000 0.2547170), wk = 0.0024510 k( 383) = ( 0.5000000 0.5000000 0.2641509), wk = 0.0024510 k( 384) = ( 0.5000000 0.5000000 0.2735849), wk = 0.0024510 k( 385) = ( 0.5000000 0.5000000 0.2830189), wk = 0.0024510 k( 386) = ( 0.5000000 0.5000000 0.2924528), wk = 0.0024510 k( 387) = ( 0.5000000 0.5000000 0.3018868), wk = 0.0024510 k( 388) = ( 0.5000000 0.5000000 0.3113207), wk = 0.0024510 k( 389) = ( 0.5000000 0.5000000 0.3207547), wk = 0.0024510 k( 390) = ( 0.5000000 0.5000000 0.3301887), wk = 0.0024510 k( 391) = ( 0.5000000 0.5000000 0.3396226), wk = 0.0024510 k( 392) = ( 0.5000000 0.5000000 0.3490566), wk = 0.0024510 k( 393) = ( 0.5000000 0.5000000 0.3584906), wk = 0.0024510 k( 394) = ( 0.5000000 0.5000000 0.3679245), wk = 0.0024510 k( 395) = ( 0.5000000 0.5000000 0.3773585), wk = 0.0024510 k( 396) = ( 0.5000000 0.5000000 0.3867925), wk = 0.0024510 k( 397) = ( 0.5000000 0.5000000 0.3962264), wk = 0.0024510 k( 398) = ( 0.5000000 0.5000000 0.4056604), wk = 0.0024510 k( 399) = ( 0.5000000 0.5000000 0.4150943), wk = 0.0024510 k( 400) = ( 0.5000000 0.5000000 0.4245283), wk = 0.0024510 k( 401) = ( 0.5000000 0.5000000 0.4339623), wk = 0.0024510 k( 402) = ( 0.5000000 0.5000000 0.4433962), wk = 0.0024510 k( 403) = ( 0.5000000 0.5000000 0.4528302), wk = 0.0024510 k( 404) = ( 0.5000000 0.5000000 0.4622641), wk = 0.0024510 k( 405) = ( 0.5000000 0.5000000 0.4716981), wk = 0.0024510 k( 406) = ( 0.5000000 0.5000000 0.4811321), wk = 0.0024510 k( 407) = ( 0.5000000 0.5000000 0.4905660), wk = 0.0024510 k( 408) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024510 Dense grid: 52419 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 25067 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 184, 32) NL pseudopotentials 0.05 Mb ( 92, 36) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1458) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 184, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 36, 2, 32) Check: negative/imaginary core charge= -0.000019 0.000000 The potential is recalculated from file : ./MgH2.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.8 secs Computing kpt #: 18 total cpu time spent up to now is 3.9 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.6 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.6 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 6.0 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.3 secs Computing kpt #: 35 total cpu time spent up to now is 6.4 secs Computing kpt #: 36 total cpu time spent up to now is 6.6 secs Computing kpt #: 37 total cpu time spent up to now is 6.7 secs Computing kpt #: 38 total cpu time spent up to now is 6.8 secs Computing kpt #: 39 total cpu time spent up to now is 7.0 secs Computing kpt #: 40 total cpu time spent up to now is 7.1 secs Computing kpt #: 41 total cpu time spent up to now is 7.3 secs Computing kpt #: 42 total cpu time spent up to now is 7.4 secs Computing kpt #: 43 total cpu time spent up to now is 7.6 secs Computing kpt #: 44 total cpu time spent up to now is 7.7 secs Computing kpt #: 45 total cpu time spent up to now is 7.9 secs Computing kpt #: 46 total cpu time spent up to now is 8.0 secs Computing kpt #: 47 total cpu time spent up to now is 8.2 secs Computing kpt #: 48 total cpu time spent up to now is 8.3 secs Computing kpt #: 49 total cpu time spent up to now is 8.4 secs Computing kpt #: 50 total cpu time spent up to now is 8.6 secs Computing kpt #: 51 total cpu time spent up to now is 8.7 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.0 secs Computing kpt #: 54 total cpu time spent up to now is 9.1 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.4 secs Computing kpt #: 57 total cpu time spent up to now is 9.5 secs Computing kpt #: 58 total cpu time spent up to now is 9.7 secs Computing kpt #: 59 total cpu time spent up to now is 9.8 secs Computing kpt #: 60 total cpu time spent up to now is 10.0 secs Computing kpt #: 61 total cpu time spent up to now is 10.1 secs Computing kpt #: 62 total cpu time spent up to now is 10.2 secs Computing kpt #: 63 total cpu time spent up to now is 10.4 secs Computing kpt #: 64 total cpu time spent up to now is 10.5 secs Computing kpt #: 65 total cpu time spent up to now is 10.6 secs Computing kpt #: 66 total cpu time spent up to now is 10.8 secs Computing kpt #: 67 total cpu time spent up to now is 10.9 secs Computing kpt #: 68 total cpu time spent up to now is 11.0 secs Computing kpt #: 69 total cpu time spent up to now is 11.1 secs Computing kpt #: 70 total cpu time spent up to now is 11.3 secs Computing kpt #: 71 total cpu time spent up to now is 11.4 secs Computing kpt #: 72 total cpu time spent up to now is 11.5 secs Computing kpt #: 73 total cpu time spent up to now is 11.6 secs Computing kpt #: 74 total cpu time spent up to now is 11.7 secs Computing kpt #: 75 total cpu time spent up to now is 11.9 secs Computing kpt #: 76 total cpu time spent up to now is 12.0 secs Computing kpt #: 77 total cpu time spent up to now is 12.1 secs Computing kpt #: 78 total cpu time spent up to now is 12.2 secs Computing kpt #: 79 total cpu time spent up to now is 12.4 secs Computing kpt #: 80 total cpu time spent up to now is 12.5 secs Computing kpt #: 81 total cpu time spent up to now is 12.6 secs Computing kpt #: 82 total cpu time spent up to now is 12.7 secs Computing kpt #: 83 total cpu time spent up to now is 12.9 secs Computing kpt #: 84 total cpu time spent up to now is 13.0 secs Computing kpt #: 85 total cpu time spent up to now is 13.2 secs Computing kpt #: 86 total cpu time spent up to now is 13.3 secs Computing kpt #: 87 total cpu time spent up to now is 13.5 secs Computing kpt #: 88 total cpu time spent up to now is 13.6 secs Computing kpt #: 89 total cpu time spent up to now is 13.8 secs Computing kpt #: 90 total cpu time spent up to now is 13.9 secs Computing kpt #: 91 total cpu time spent up to now is 14.1 secs Computing kpt #: 92 total cpu time spent up to now is 14.2 secs Computing kpt #: 93 total cpu time spent up to now is 14.4 secs Computing kpt #: 94 total cpu time spent up to now is 14.5 secs Computing kpt #: 95 total cpu time spent up to now is 14.7 secs Computing kpt #: 96 total cpu time spent up to now is 14.8 secs Computing kpt #: 97 total cpu time spent up to now is 15.0 secs Computing kpt #: 98 total cpu time spent up to now is 15.1 secs Computing kpt #: 99 total cpu time spent up to now is 15.3 secs Computing kpt #: 100 total cpu time spent up to now is 15.4 secs Computing kpt #: 101 total cpu time spent up to now is 15.6 secs Computing kpt #: 102 total cpu time spent up to now is 15.7 secs Computing kpt #: 103 total cpu time spent up to now is 15.9 secs Computing kpt #: 104 total cpu time spent up to now is 16.0 secs Computing kpt #: 105 total cpu time spent up to now is 16.1 secs Computing kpt #: 106 total cpu time spent up to now is 16.3 secs Computing kpt #: 107 total cpu time spent up to now is 16.4 secs Computing kpt #: 108 total cpu time spent up to now is 16.5 secs Computing kpt #: 109 total cpu time spent up to now is 16.7 secs Computing kpt #: 110 total cpu time spent up to now is 16.8 secs Computing kpt #: 111 total cpu time spent up to now is 17.0 secs Computing kpt #: 112 total cpu time spent up to now is 17.1 secs Computing kpt #: 113 total cpu time spent up to now is 17.2 secs Computing kpt #: 114 total cpu time spent up to now is 17.4 secs Computing kpt #: 115 total cpu time spent up to now is 17.5 secs Computing kpt #: 116 total cpu time spent up to now is 17.7 secs Computing kpt #: 117 total cpu time spent up to now is 17.8 secs Computing kpt #: 118 total cpu time spent up to now is 18.0 secs Computing kpt #: 119 total cpu time spent up to now is 18.1 secs Computing kpt #: 120 total cpu time spent up to now is 18.2 secs Computing kpt #: 121 total cpu time spent up to now is 18.4 secs Computing kpt #: 122 total cpu time spent up to now is 18.5 secs Computing kpt #: 123 total cpu time spent up to now is 18.7 secs Computing kpt #: 124 total cpu time spent up to now is 18.8 secs Computing kpt #: 125 total cpu time spent up to now is 19.0 secs Computing kpt #: 126 total cpu time spent up to now is 19.1 secs Computing kpt #: 127 total cpu time spent up to now is 19.2 secs Computing kpt #: 128 total cpu time spent up to now is 19.4 secs Computing kpt #: 129 total cpu time spent up to now is 19.5 secs Computing kpt #: 130 total cpu time spent up to now is 19.7 secs Computing kpt #: 131 total cpu time spent up to now is 19.8 secs Computing kpt #: 132 total cpu time spent up to now is 20.0 secs Computing kpt #: 133 total cpu time spent up to now is 20.1 secs Computing kpt #: 134 total cpu time spent up to now is 20.3 secs Computing kpt #: 135 total cpu time spent up to now is 20.4 secs Computing kpt #: 136 total cpu time spent up to now is 20.6 secs Computing kpt #: 137 total cpu time spent up to now is 20.7 secs Computing kpt #: 138 total cpu time spent up to now is 20.9 secs Computing kpt #: 139 total cpu time spent up to now is 21.0 secs Computing kpt #: 140 total cpu time spent up to now is 21.2 secs Computing kpt #: 141 total cpu time spent up to now is 21.4 secs Computing kpt #: 142 total cpu time spent up to now is 21.5 secs Computing kpt #: 143 total cpu time spent up to now is 21.7 secs Computing kpt #: 144 total cpu time spent up to now is 21.8 secs Computing kpt #: 145 total cpu time spent up to now is 22.0 secs Computing kpt #: 146 total cpu time spent up to now is 22.1 secs Computing kpt #: 147 total cpu time spent up to now is 22.3 secs Computing kpt #: 148 total cpu time spent up to now is 22.4 secs Computing kpt #: 149 total cpu time spent up to now is 22.7 secs Computing kpt #: 150 total cpu time spent up to now is 22.9 secs Computing kpt #: 151 total cpu time spent up to now is 23.3 secs Computing kpt #: 152 total cpu time spent up to now is 23.6 secs Computing kpt #: 153 total cpu time spent up to now is 23.8 secs Computing kpt #: 154 total cpu time spent up to now is 24.0 secs Computing kpt #: 155 total cpu time spent up to now is 24.2 secs Computing kpt #: 156 total cpu time spent up to now is 24.6 secs Computing kpt #: 157 total cpu time spent up to now is 24.8 secs Computing kpt #: 158 total cpu time spent up to now is 25.0 secs Computing kpt #: 159 total cpu time spent up to now is 25.2 secs Computing kpt #: 160 total cpu time spent up to now is 25.3 secs Computing kpt #: 161 total cpu time spent up to now is 25.5 secs Computing kpt #: 162 total cpu time spent up to now is 25.7 secs Computing kpt #: 163 total cpu time spent up to now is 25.8 secs Computing kpt #: 164 total cpu time spent up to now is 26.0 secs Computing kpt #: 165 total cpu time spent up to now is 26.1 secs Computing kpt #: 166 total cpu time spent up to now is 26.3 secs Computing kpt #: 167 total cpu time spent up to now is 26.4 secs Computing kpt #: 168 total cpu time spent up to now is 26.6 secs Computing kpt #: 169 total cpu time spent up to now is 26.7 secs Computing kpt #: 170 total cpu time spent up to now is 26.9 secs Computing kpt #: 171 total cpu time spent up to now is 27.0 secs Computing kpt #: 172 total cpu time spent up to now is 27.1 secs Computing kpt #: 173 total cpu time spent up to now is 27.3 secs Computing kpt #: 174 total cpu time spent up to now is 27.4 secs Computing kpt #: 175 total cpu time spent up to now is 27.6 secs Computing kpt #: 176 total cpu time spent up to now is 27.7 secs Computing kpt #: 177 total cpu time spent up to now is 27.9 secs Computing kpt #: 178 total cpu time spent up to now is 28.0 secs Computing kpt #: 179 total cpu time spent up to now is 28.2 secs Computing kpt #: 180 total cpu time spent up to now is 28.3 secs Computing kpt #: 181 total cpu time spent up to now is 28.4 secs Computing kpt #: 182 total cpu time spent up to now is 28.6 secs Computing kpt #: 183 total cpu time spent up to now is 28.7 secs Computing kpt #: 184 total cpu time spent up to now is 28.8 secs Computing kpt #: 185 total cpu time spent up to now is 29.0 secs Computing kpt #: 186 total cpu time spent up to now is 29.1 secs Computing kpt #: 187 total cpu time spent up to now is 29.3 secs Computing kpt #: 188 total cpu time spent up to now is 29.4 secs Computing kpt #: 189 total cpu time spent up to now is 29.5 secs Computing kpt #: 190 total cpu time spent up to now is 29.7 secs Computing kpt #: 191 total cpu time spent up to now is 29.8 secs Computing kpt #: 192 total cpu time spent up to now is 30.0 secs Computing kpt #: 193 total cpu time spent up to now is 30.1 secs Computing kpt #: 194 total cpu time spent up to now is 30.3 secs Computing kpt #: 195 total cpu time spent up to now is 30.4 secs Computing kpt #: 196 total cpu time spent up to now is 30.5 secs Computing kpt #: 197 total cpu time spent up to now is 30.7 secs Computing kpt #: 198 total cpu time spent up to now is 30.8 secs Computing kpt #: 199 total cpu time spent up to now is 30.9 secs Computing kpt #: 200 total cpu time spent up to now is 31.1 secs Computing kpt #: 201 total cpu time spent up to now is 31.2 secs Computing kpt #: 202 total cpu time spent up to now is 31.4 secs Computing kpt #: 203 total cpu time spent up to now is 31.5 secs Computing kpt #: 204 total cpu time spent up to now is 31.6 secs Computing kpt #: 205 total cpu time spent up to now is 31.8 secs Computing kpt #: 206 total cpu time spent up to now is 31.9 secs Computing kpt #: 207 total cpu time spent up to now is 32.1 secs Computing kpt #: 208 total cpu time spent up to now is 32.2 secs Computing kpt #: 209 total cpu time spent up to now is 32.3 secs Computing kpt #: 210 total cpu time spent up to now is 32.5 secs Computing kpt #: 211 total cpu time spent up to now is 32.6 secs Computing kpt #: 212 total cpu time spent up to now is 32.7 secs Computing kpt #: 213 total cpu time spent up to now is 32.8 secs Computing kpt #: 214 total cpu time spent up to now is 33.0 secs Computing kpt #: 215 total cpu time spent up to now is 33.1 secs Computing kpt #: 216 total cpu time spent up to now is 33.2 secs Computing kpt #: 217 total cpu time spent up to now is 33.3 secs Computing kpt #: 218 total cpu time spent up to now is 33.5 secs Computing kpt #: 219 total cpu time spent up to now is 33.6 secs Computing kpt #: 220 total cpu time spent up to now is 33.7 secs Computing kpt #: 221 total cpu time spent up to now is 33.9 secs Computing kpt #: 222 total cpu time spent up to now is 34.0 secs Computing kpt #: 223 total cpu time spent up to now is 34.1 secs Computing kpt #: 224 total cpu time spent up to now is 34.3 secs Computing kpt #: 225 total cpu time spent up to now is 34.4 secs Computing kpt #: 226 total cpu time spent up to now is 34.5 secs Computing kpt #: 227 total cpu time spent up to now is 34.6 secs Computing kpt #: 228 total cpu time spent up to now is 34.7 secs Computing kpt #: 229 total cpu time spent up to now is 34.9 secs Computing kpt #: 230 total cpu time spent up to now is 35.0 secs Computing kpt #: 231 total cpu time spent up to now is 35.1 secs Computing kpt #: 232 total cpu time spent up to now is 35.3 secs Computing kpt #: 233 total cpu time spent up to now is 35.4 secs Computing kpt #: 234 total cpu time spent up to now is 35.5 secs Computing kpt #: 235 total cpu time spent up to now is 35.6 secs Computing kpt #: 236 total cpu time spent up to now is 35.7 secs Computing kpt #: 237 total cpu time spent up to now is 35.8 secs Computing kpt #: 238 total cpu time spent up to now is 36.0 secs Computing kpt #: 239 total cpu time spent up to now is 36.1 secs Computing kpt #: 240 total cpu time spent up to now is 36.2 secs Computing kpt #: 241 total cpu time spent up to now is 36.3 secs Computing kpt #: 242 total cpu time spent up to now is 36.4 secs Computing kpt #: 243 total cpu time spent up to now is 36.5 secs Computing kpt #: 244 total cpu time spent up to now is 36.6 secs Computing kpt #: 245 total cpu time spent up to now is 36.8 secs Computing kpt #: 246 total cpu time spent up to now is 36.9 secs Computing kpt #: 247 total cpu time spent up to now is 37.0 secs Computing kpt #: 248 total cpu time spent up to now is 37.1 secs Computing kpt #: 249 total cpu time spent up to now is 37.2 secs Computing kpt #: 250 total cpu time spent up to now is 37.4 secs Computing kpt #: 251 total cpu time spent up to now is 37.5 secs Computing kpt #: 252 total cpu time spent up to now is 37.6 secs Computing kpt #: 253 total cpu time spent up to now is 37.7 secs Computing kpt #: 254 total cpu time spent up to now is 37.8 secs Computing kpt #: 255 total cpu time spent up to now is 37.9 secs Computing kpt #: 256 total cpu time spent up to now is 38.1 secs Computing kpt #: 257 total cpu time spent up to now is 38.2 secs Computing kpt #: 258 total cpu time spent up to now is 38.3 secs Computing kpt #: 259 total cpu time spent up to now is 38.4 secs Computing kpt #: 260 total cpu time spent up to now is 38.5 secs Computing kpt #: 261 total cpu time spent up to now is 38.7 secs Computing kpt #: 262 total cpu time spent up to now is 38.8 secs Computing kpt #: 263 total cpu time spent up to now is 38.9 secs Computing kpt #: 264 total cpu time spent up to now is 39.0 secs Computing kpt #: 265 total cpu time spent up to now is 39.1 secs Computing kpt #: 266 total cpu time spent up to now is 39.3 secs Computing kpt #: 267 total cpu time spent up to now is 39.4 secs Computing kpt #: 268 total cpu time spent up to now is 39.5 secs Computing kpt #: 269 total cpu time spent up to now is 39.7 secs Computing kpt #: 270 total cpu time spent up to now is 39.8 secs Computing kpt #: 271 total cpu time spent up to now is 39.9 secs Computing kpt #: 272 total cpu time spent up to now is 40.0 secs Computing kpt #: 273 total cpu time spent up to now is 40.2 secs Computing kpt #: 274 total cpu time spent up to now is 40.3 secs Computing kpt #: 275 total cpu time spent up to now is 40.4 secs Computing kpt #: 276 total cpu time spent up to now is 40.6 secs Computing kpt #: 277 total cpu time spent up to now is 40.7 secs Computing kpt #: 278 total cpu time spent up to now is 40.8 secs Computing kpt #: 279 total cpu time spent up to now is 41.0 secs Computing kpt #: 280 total cpu time spent up to now is 41.1 secs Computing kpt #: 281 total cpu time spent up to now is 41.3 secs Computing kpt #: 282 total cpu time spent up to now is 41.4 secs Computing kpt #: 283 total cpu time spent up to now is 41.5 secs Computing kpt #: 284 total cpu time spent up to now is 41.7 secs Computing kpt #: 285 total cpu time spent up to now is 41.8 secs Computing kpt #: 286 total cpu time spent up to now is 42.0 secs Computing kpt #: 287 total cpu time spent up to now is 42.1 secs Computing kpt #: 288 total cpu time spent up to now is 42.3 secs Computing kpt #: 289 total cpu time spent up to now is 42.4 secs Computing kpt #: 290 total cpu time spent up to now is 42.6 secs Computing kpt #: 291 total cpu time spent up to now is 42.7 secs Computing kpt #: 292 total cpu time spent up to now is 42.9 secs Computing kpt #: 293 total cpu time spent up to now is 43.0 secs Computing kpt #: 294 total cpu time spent up to now is 43.1 secs Computing kpt #: 295 total cpu time spent up to now is 43.3 secs Computing kpt #: 296 total cpu time spent up to now is 43.4 secs Computing kpt #: 297 total cpu time spent up to now is 43.6 secs Computing kpt #: 298 total cpu time spent up to now is 43.7 secs Computing kpt #: 299 total cpu time spent up to now is 43.9 secs Computing kpt #: 300 total cpu time spent up to now is 44.0 secs Computing kpt #: 301 total cpu time spent up to now is 44.2 secs Computing kpt #: 302 total cpu time spent up to now is 44.3 secs Computing kpt #: 303 total cpu time spent up to now is 44.4 secs Computing kpt #: 304 total cpu time spent up to now is 44.6 secs Computing kpt #: 305 total cpu time spent up to now is 44.7 secs Computing kpt #: 306 total cpu time spent up to now is 44.9 secs Computing kpt #: 307 total cpu time spent up to now is 45.0 secs Computing kpt #: 308 total cpu time spent up to now is 45.2 secs Computing kpt #: 309 total cpu time spent up to now is 45.3 secs Computing kpt #: 310 total cpu time spent up to now is 45.5 secs Computing kpt #: 311 total cpu time spent up to now is 45.6 secs Computing kpt #: 312 total cpu time spent up to now is 45.7 secs Computing kpt #: 313 total cpu time spent up to now is 45.9 secs Computing kpt #: 314 total cpu time spent up to now is 46.0 secs Computing kpt #: 315 total cpu time spent up to now is 46.2 secs Computing kpt #: 316 total cpu time spent up to now is 46.3 secs Computing kpt #: 317 total cpu time spent up to now is 46.5 secs Computing kpt #: 318 total cpu time spent up to now is 46.6 secs Computing kpt #: 319 total cpu time spent up to now is 46.7 secs Computing kpt #: 320 total cpu time spent up to now is 46.9 secs Computing kpt #: 321 total cpu time spent up to now is 47.0 secs Computing kpt #: 322 total cpu time spent up to now is 47.1 secs Computing kpt #: 323 total cpu time spent up to now is 47.3 secs Computing kpt #: 324 total cpu time spent up to now is 47.4 secs Computing kpt #: 325 total cpu time spent up to now is 47.5 secs Computing kpt #: 326 total cpu time spent up to now is 47.7 secs Computing kpt #: 327 total cpu time spent up to now is 47.8 secs Computing kpt #: 328 total cpu time spent up to now is 47.9 secs Computing kpt #: 329 total cpu time spent up to now is 48.1 secs Computing kpt #: 330 total cpu time spent up to now is 48.2 secs Computing kpt #: 331 total cpu time spent up to now is 48.3 secs Computing kpt #: 332 total cpu time spent up to now is 48.5 secs Computing kpt #: 333 total cpu time spent up to now is 48.6 secs Computing kpt #: 334 total cpu time spent up to now is 48.8 secs Computing kpt #: 335 total cpu time spent up to now is 48.9 secs Computing kpt #: 336 total cpu time spent up to now is 49.0 secs Computing kpt #: 337 total cpu time spent up to now is 49.2 secs Computing kpt #: 338 total cpu time spent up to now is 49.3 secs Computing kpt #: 339 total cpu time spent up to now is 49.5 secs Computing kpt #: 340 total cpu time spent up to now is 49.6 secs Computing kpt #: 341 total cpu time spent up to now is 49.7 secs Computing kpt #: 342 total cpu time spent up to now is 49.9 secs Computing kpt #: 343 total cpu time spent up to now is 50.0 secs Computing kpt #: 344 total cpu time spent up to now is 50.2 secs Computing kpt #: 345 total cpu time spent up to now is 50.3 secs Computing kpt #: 346 total cpu time spent up to now is 50.4 secs Computing kpt #: 347 total cpu time spent up to now is 50.6 secs Computing kpt #: 348 total cpu time spent up to now is 50.7 secs Computing kpt #: 349 total cpu time spent up to now is 50.8 secs Computing kpt #: 350 total cpu time spent up to now is 51.0 secs Computing kpt #: 351 total cpu time spent up to now is 51.1 secs Computing kpt #: 352 total cpu time spent up to now is 51.2 secs Computing kpt #: 353 total cpu time spent up to now is 51.4 secs Computing kpt #: 354 total cpu time spent up to now is 51.5 secs Computing kpt #: 355 total cpu time spent up to now is 51.6 secs Computing kpt #: 356 total cpu time spent up to now is 51.7 secs Computing kpt #: 357 total cpu time spent up to now is 51.8 secs Computing kpt #: 358 total cpu time spent up to now is 52.0 secs Computing kpt #: 359 total cpu time spent up to now is 52.1 secs Computing kpt #: 360 total cpu time spent up to now is 52.2 secs Computing kpt #: 361 total cpu time spent up to now is 52.4 secs Computing kpt #: 362 total cpu time spent up to now is 52.5 secs Computing kpt #: 363 total cpu time spent up to now is 52.6 secs Computing kpt #: 364 total cpu time spent up to now is 52.7 secs Computing kpt #: 365 total cpu time spent up to now is 52.9 secs Computing kpt #: 366 total cpu time spent up to now is 53.0 secs Computing kpt #: 367 total cpu time spent up to now is 53.1 secs Computing kpt #: 368 total cpu time spent up to now is 53.2 secs Computing kpt #: 369 total cpu time spent up to now is 53.4 secs Computing kpt #: 370 total cpu time spent up to now is 53.5 secs Computing kpt #: 371 total cpu time spent up to now is 53.6 secs Computing kpt #: 372 total cpu time spent up to now is 53.7 secs Computing kpt #: 373 total cpu time spent up to now is 53.9 secs Computing kpt #: 374 total cpu time spent up to now is 54.0 secs Computing kpt #: 375 total cpu time spent up to now is 54.1 secs Computing kpt #: 376 total cpu time spent up to now is 54.2 secs Computing kpt #: 377 total cpu time spent up to now is 54.3 secs Computing kpt #: 378 total cpu time spent up to now is 54.4 secs Computing kpt #: 379 total cpu time spent up to now is 54.6 secs Computing kpt #: 380 total cpu time spent up to now is 54.7 secs Computing kpt #: 381 total cpu time spent up to now is 54.8 secs Computing kpt #: 382 total cpu time spent up to now is 54.9 secs Computing kpt #: 383 total cpu time spent up to now is 55.0 secs Computing kpt #: 384 total cpu time spent up to now is 55.2 secs Computing kpt #: 385 total cpu time spent up to now is 55.3 secs Computing kpt #: 386 total cpu time spent up to now is 55.4 secs Computing kpt #: 387 total cpu time spent up to now is 55.5 secs Computing kpt #: 388 total cpu time spent up to now is 55.6 secs Computing kpt #: 389 total cpu time spent up to now is 55.7 secs Computing kpt #: 390 total cpu time spent up to now is 55.8 secs Computing kpt #: 391 total cpu time spent up to now is 55.9 secs Computing kpt #: 392 total cpu time spent up to now is 56.1 secs Computing kpt #: 393 total cpu time spent up to now is 56.2 secs Computing kpt #: 394 total cpu time spent up to now is 56.3 secs Computing kpt #: 395 total cpu time spent up to now is 56.4 secs Computing kpt #: 396 total cpu time spent up to now is 56.5 secs Computing kpt #: 397 total cpu time spent up to now is 56.6 secs Computing kpt #: 398 total cpu time spent up to now is 56.7 secs Computing kpt #: 399 total cpu time spent up to now is 56.8 secs Computing kpt #: 400 total cpu time spent up to now is 56.9 secs Computing kpt #: 401 total cpu time spent up to now is 57.0 secs Computing kpt #: 402 total cpu time spent up to now is 57.2 secs Computing kpt #: 403 total cpu time spent up to now is 57.3 secs Computing kpt #: 404 total cpu time spent up to now is 57.4 secs Computing kpt #: 405 total cpu time spent up to now is 57.5 secs Computing kpt #: 406 total cpu time spent up to now is 57.6 secs Computing kpt #: 407 total cpu time spent up to now is 57.7 secs Computing kpt #: 408 total cpu time spent up to now is 57.9 secs ethr = 4.17E-08, avg # of iterations = 13.2 total cpu time spent up to now is 57.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3113 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5262 -38.5262 -38.5175 -38.5175 -38.5028 -38.5028 -38.4988 -38.4988 -4.7914 -4.7914 0.2320 0.2320 0.2382 0.2382 1.2537 1.2537 6.4158 6.4158 6.7619 6.7619 10.9115 10.9115 10.9215 10.9215 k = 0.0000 0.0143-0.0000 ( 3121 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5263 -38.5263 -38.5175 -38.5175 -38.5029 -38.5029 -38.4988 -38.4988 -4.7901 -4.7901 0.2239 0.2239 0.2368 0.2368 1.2599 1.2599 6.4200 6.4200 6.7620 6.7620 10.8986 10.8986 10.9215 10.9215 k = 0.0000 0.0286-0.0000 ( 3129 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8041 -38.8041 -38.7968 -38.7968 -38.5263 -38.5263 -38.5175 -38.5175 -38.5029 -38.5029 -38.4988 -38.4988 -4.7860 -4.7860 0.1941 0.1941 0.2390 0.2390 1.2775 1.2775 6.4323 6.4323 6.7627 6.7627 10.8511 10.8511 10.9324 10.9324 k = 0.0000 0.0429-0.0000 ( 3129 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8041 -38.8041 -38.7969 -38.7969 -38.5263 -38.5263 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7791 -4.7791 0.1462 0.1462 0.2434 0.2434 1.3044 1.3044 6.4513 6.4513 6.7654 6.7654 10.7763 10.7763 10.9515 10.9515 k = 0.0000 0.0571-0.0000 ( 3133 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8041 -38.8041 -38.7969 -38.7969 -38.5262 -38.5262 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7695 -4.7695 0.0835 0.0835 0.2498 0.2498 1.3377 1.3377 6.4745 6.4745 6.7728 6.7728 10.6806 10.6806 10.9782 10.9782 k = 0.0000 0.0714-0.0000 ( 3137 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8041 -38.8041 -38.7969 -38.7969 -38.5262 -38.5262 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7572 -4.7572 0.0088 0.0088 0.2580 0.2580 1.3749 1.3749 6.4978 6.4978 6.7891 6.7891 10.5698 10.5698 11.0119 11.0119 k = 0.0000 0.0857-0.0000 ( 3145 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7970 -38.7970 -38.5262 -38.5262 -38.5177 -38.5177 -38.5028 -38.5028 -38.4990 -38.4990 -4.7422 -4.7422 -0.0753 -0.0753 0.2680 0.2680 1.4136 1.4136 6.5163 6.5163 6.8194 6.8194 10.4482 10.4482 11.0521 11.0521 k = 0.0000 0.1000-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7971 -38.7971 -38.5261 -38.5261 -38.5178 -38.5178 -38.5028 -38.5028 -38.4990 -38.4990 -4.7244 -4.7244 -0.1670 -0.1670 0.2798 0.2798 1.4520 1.4520 6.5264 6.5264 6.8674 6.8674 10.3195 10.3195 11.0985 11.0985 k = 0.0000 0.1143-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8039 -38.8039 -38.7971 -38.7971 -38.5260 -38.5260 -38.5178 -38.5178 -38.5028 -38.5028 -38.4990 -38.4990 -4.7039 -4.7039 -0.2645 -0.2645 0.2934 0.2934 1.4888 1.4888 6.5277 6.5277 6.9338 6.9338 10.1859 10.1859 11.1507 11.1507 k = 0.0000 0.1286-0.0000 ( 3143 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8038 -38.8038 -38.7972 -38.7972 -38.5260 -38.5260 -38.5179 -38.5179 -38.5028 -38.5028 -38.4990 -38.4990 -4.6807 -4.6807 -0.3667 -0.3667 0.3088 0.3088 1.5231 1.5231 6.5221 6.5221 7.0167 7.0167 10.0492 10.0492 11.2080 11.2080 k = 0.0000 0.1429-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8038 -38.8038 -38.7973 -38.7973 -38.5259 -38.5259 -38.5180 -38.5180 -38.5027 -38.5027 -38.4991 -38.4991 -4.6548 -4.6548 -0.4726 -0.4726 0.3259 0.3259 1.5543 1.5543 6.5122 6.5122 7.1138 7.1138 9.9109 9.9109 11.2699 11.2699 k = 0.0000 0.1571-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8037 -38.8037 -38.7973 -38.7973 -38.5258 -38.5258 -38.5181 -38.5181 -38.5027 -38.5027 -38.4991 -38.4991 -4.6261 -4.6261 -0.5813 -0.5813 0.3447 0.3447 1.5817 1.5817 6.4998 6.4998 7.2234 7.2234 9.7718 9.7718 11.3360 11.3360 k = 0.0000 0.1714-0.0000 ( 3147 PWs) bands (ev): -71.8634 -71.8634 -71.8626 -71.8626 -38.8036 -38.8036 -38.7974 -38.7974 -38.5257 -38.5257 -38.5182 -38.5182 -38.5027 -38.5027 -38.4992 -38.4992 -4.5948 -4.5948 -0.6922 -0.6922 0.3652 0.3652 1.6052 1.6052 6.4865 6.4865 7.3439 7.3439 9.6328 9.6328 11.4057 11.4057 k = 0.0000 0.1857-0.0000 ( 3153 PWs) bands (ev): -71.8634 -71.8634 -71.8626 -71.8626 -38.8035 -38.8035 -38.7975 -38.7975 -38.5256 -38.5256 -38.5183 -38.5183 -38.5026 -38.5026 -38.4992 -38.4992 -4.5608 -4.5608 -0.8048 -0.8048 0.3874 0.3874 1.6245 1.6245 6.4734 6.4734 7.4744 7.4744 9.4942 9.4942 11.4788 11.4788 k = 0.0000 0.2000-0.0000 ( 3147 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8035 -38.8035 -38.7976 -38.7976 -38.5255 -38.5255 -38.5184 -38.5184 -38.5026 -38.5026 -38.4993 -38.4993 -4.5241 -4.5241 -0.9186 -0.9186 0.4112 0.4112 1.6396 1.6396 6.4614 6.4614 7.6140 7.6140 9.3569 9.3569 11.5547 11.5547 k = 0.0000 0.2143-0.0000 ( 3151 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8034 -38.8034 -38.7977 -38.7977 -38.5254 -38.5254 -38.5185 -38.5185 -38.5025 -38.5025 -38.4993 -38.4993 -4.4848 -4.4848 -1.0332 -1.0332 0.4365 0.4365 1.6503 1.6503 6.4511 6.4511 7.7621 7.7621 9.2208 9.2208 11.6331 11.6331 k = 0.0000 0.2286-0.0000 ( 3137 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8032 -38.8032 -38.7977 -38.7977 -38.5252 -38.5252 -38.5186 -38.5186 -38.5025 -38.5025 -38.4994 -38.4994 -4.4427 -4.4427 -1.1482 -1.1482 0.4635 0.4635 1.6568 1.6568 6.4432 6.4432 7.9180 7.9180 9.0865 9.0865 11.7137 11.7137 k = 0.0000 0.2429-0.0000 ( 3137 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8031 -38.8031 -38.7978 -38.7978 -38.5251 -38.5251 -38.5187 -38.5187 -38.5024 -38.5024 -38.4994 -38.4994 -4.3981 -4.3981 -1.2634 -1.2634 0.4919 0.4919 1.6591 1.6591 6.4380 6.4380 8.0811 8.0811 8.9540 8.9540 11.7962 11.7962 k = 0.0000 0.2571-0.0000 ( 3133 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8030 -38.8030 -38.7979 -38.7979 -38.5250 -38.5250 -38.5188 -38.5188 -38.5024 -38.5024 -38.4995 -38.4995 -4.3508 -4.3508 -1.3785 -1.3785 0.5218 0.5218 1.6572 1.6572 6.4361 6.4361 8.2511 8.2511 8.8237 8.8237 11.8806 11.8806 k = 0.0000 0.2714-0.0000 ( 3137 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8029 -38.8029 -38.7981 -38.7981 -38.5248 -38.5248 -38.5190 -38.5190 -38.5023 -38.5023 -38.4996 -38.4996 -4.3008 -4.3008 -1.4933 -1.4933 0.5531 0.5531 1.6515 1.6515 6.4377 6.4377 8.4273 8.4273 8.6956 8.6956 11.9664 11.9664 k = 0.0000 0.2857-0.0000 ( 3131 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8028 -38.8028 -38.7982 -38.7982 -38.5246 -38.5246 -38.5191 -38.5191 -38.5022 -38.5022 -38.4996 -38.4996 -4.2483 -4.2483 -1.6075 -1.6075 0.5858 0.5858 1.6419 1.6419 6.4432 6.4432 8.5699 8.5699 8.6095 8.6095 12.0538 12.0538 k = 0.0000 0.3000-0.0000 ( 3131 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8026 -38.8026 -38.7983 -38.7983 -38.5245 -38.5245 -38.5193 -38.5193 -38.5021 -38.5021 -38.4997 -38.4997 -4.1932 -4.1932 -1.7210 -1.7210 0.6197 0.6197 1.6286 1.6286 6.4528 6.4528 8.4469 8.4469 8.7972 8.7972 12.1425 12.1425 k = 0.0000 0.3143-0.0000 ( 3131 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8025 -38.8025 -38.7985 -38.7985 -38.5243 -38.5243 -38.5194 -38.5194 -38.5021 -38.5021 -38.4998 -38.4998 -4.1355 -4.1355 -1.8336 -1.8336 0.6549 0.6549 1.6120 1.6120 6.4666 6.4666 8.3266 8.3266 8.9900 8.9900 12.2324 12.2324 k = 0.0000 0.3286-0.0000 ( 3131 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8023 -38.8023 -38.7986 -38.7986 -38.5241 -38.5241 -38.5196 -38.5196 -38.5020 -38.5020 -38.4999 -38.4999 -4.0753 -4.0753 -1.9451 -1.9451 0.6912 0.6912 1.5921 1.5921 6.4848 6.4848 8.2091 8.2091 9.1876 9.1876 12.3237 12.3237 k = 0.0000 0.3429-0.0000 ( 3127 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8022 -38.8022 -38.7988 -38.7988 -38.5239 -38.5239 -38.5198 -38.5198 -38.5019 -38.5019 -38.5000 -38.5000 -4.0125 -4.0125 -2.0555 -2.0555 0.7286 0.7286 1.5691 1.5691 6.5075 6.5075 8.0946 8.0946 9.3896 9.3896 12.4162 12.4162 k = 0.0000 0.3571-0.0000 ( 3119 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8020 -38.8020 -38.7989 -38.7989 -38.5237 -38.5237 -38.5199 -38.5199 -38.5018 -38.5018 -38.5001 -38.5001 -3.9472 -3.9472 -2.1645 -2.1645 0.7670 0.7670 1.5434 1.5434 6.5348 6.5348 7.9831 7.9831 9.5957 9.5957 12.5099 12.5099 k = 0.0000 0.3714-0.0000 ( 3117 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8019 -38.8019 -38.7990 -38.7990 -38.5236 -38.5236 -38.5201 -38.5201 -38.5017 -38.5017 -38.5001 -38.5001 -3.8794 -3.8794 -2.2721 -2.2721 0.8063 0.8063 1.5151 1.5151 6.5666 6.5666 7.8748 7.8748 9.8055 9.8055 12.6048 12.6048 k = 0.0000 0.3857-0.0000 ( 3118 PWs) bands (ev): -71.8632 -71.8632 -71.8629 -71.8629 -38.8017 -38.8017 -38.7992 -38.7992 -38.5234 -38.5234 -38.5203 -38.5203 -38.5016 -38.5016 -38.5002 -38.5002 -3.8092 -3.8092 -2.3782 -2.3782 0.8463 0.8463 1.4844 1.4844 6.6031 6.6031 7.7697 7.7697 10.0188 10.0188 12.7010 12.7010 k = 0.0000 0.4000-0.0000 ( 3118 PWs) bands (ev): -71.8632 -71.8632 -71.8629 -71.8629 -38.8016 -38.8016 -38.7993 -38.7993 -38.5232 -38.5232 -38.5205 -38.5205 -38.5016 -38.5016 -38.5003 -38.5003 -3.7365 -3.7365 -2.4827 -2.4827 0.8871 0.8871 1.4516 1.4516 6.6441 6.6441 7.6679 7.6679 10.2353 10.2353 12.7984 12.7984 k = 0.0000 0.4143-0.0000 ( 3122 PWs) bands (ev): -71.8632 -71.8632 -71.8629 -71.8629 -38.8014 -38.8014 -38.7995 -38.7995 -38.5230 -38.5230 -38.5207 -38.5207 -38.5015 -38.5015 -38.5004 -38.5004 -3.6614 -3.6614 -2.5854 -2.5854 0.9284 0.9284 1.4169 1.4169 6.6898 6.6898 7.5695 7.5695 10.4546 10.4546 12.8970 12.8970 k = 0.0000 0.4286-0.0000 ( 3124 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8013 -38.8013 -38.7997 -38.7997 -38.5228 -38.5228 -38.5209 -38.5209 -38.5014 -38.5014 -38.5005 -38.5005 -3.5839 -3.5839 -2.6864 -2.6864 0.9702 0.9702 1.3805 1.3805 6.7400 6.7400 7.4747 7.4747 10.6764 10.6764 12.9519 12.9519 k = 0.0000 0.4429-0.0000 ( 3124 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8011 -38.8011 -38.7998 -38.7998 -38.5226 -38.5226 -38.5211 -38.5211 -38.5013 -38.5013 -38.5006 -38.5006 -3.5041 -3.5041 -2.7855 -2.7855 1.0123 1.0123 1.3427 1.3427 6.7947 6.7947 7.3834 7.3834 10.9004 10.9004 12.7265 12.7265 k = 0.0000 0.4571-0.0000 ( 3124 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8010 -38.8010 -38.8000 -38.8000 -38.5224 -38.5224 -38.5213 -38.5213 -38.5012 -38.5012 -38.5007 -38.5007 -3.4220 -3.4220 -2.8826 -2.8826 1.0546 1.0546 1.3037 1.3037 6.8537 6.8537 7.2959 7.2959 11.1262 11.1262 12.4991 12.4991 k = 0.0000 0.4714-0.0000 ( 3116 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8008 -38.8008 -38.8001 -38.8001 -38.5222 -38.5222 -38.5214 -38.5214 -38.5011 -38.5011 -38.5008 -38.5008 -3.3375 -3.3375 -2.9778 -2.9778 1.0970 1.0970 1.2636 1.2636 6.9171 6.9171 7.2122 7.2122 11.3536 11.3536 12.2704 12.2704 k = 0.0000 0.4857-0.0000 ( 3108 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8003 -38.8003 -38.5220 -38.5220 -38.5216 -38.5216 -38.5010 -38.5010 -38.5009 -38.5009 -3.2508 -3.2508 -3.0709 -3.0709 1.1392 1.1392 1.2227 1.2227 6.9848 6.9848 7.1324 7.1324 11.5821 11.5821 12.0410 12.0410 k = 0.0000 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5218 -38.5218 -38.5218 -38.5218 -38.5010 -38.5010 -38.5010 -38.5010 -3.1620 -3.1620 -3.1620 -3.1620 1.1812 1.1812 1.1812 1.1812 7.0566 7.0566 7.0566 7.0566 11.8114 11.8114 11.8114 11.8114 k = 0.0000 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5218 -38.5218 -38.5218 -38.5218 -38.5010 -38.5010 -38.5010 -38.5010 -3.1620 -3.1620 -3.1620 -3.1620 1.1812 1.1812 1.1812 1.1812 7.0566 7.0566 7.0566 7.0566 11.8114 11.8114 11.8114 11.8114 k = 0.0143 0.5000-0.0000 ( 3108 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8004 -38.8004 -38.8004 -38.8004 -38.5218 -38.5218 -38.5218 -38.5218 -38.5009 -38.5009 -38.5009 -38.5009 -3.1607 -3.1607 -3.1607 -3.1607 1.1767 1.1767 1.1767 1.1767 7.0626 7.0626 7.0626 7.0626 11.8126 11.8126 11.8126 11.8126 k = 0.0286 0.5000-0.0000 ( 3100 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8004 -38.8004 -38.8004 -38.8004 -38.5218 -38.5218 -38.5218 -38.5218 -38.5009 -38.5009 -38.5009 -38.5009 -3.1571 -3.1571 -3.1571 -3.1571 1.1635 1.1635 1.1635 1.1635 7.0805 7.0805 7.0805 7.0805 11.8160 11.8160 11.8160 11.8160 k = 0.0429 0.5000-0.0000 ( 3110 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5218 -38.5218 -38.5218 -38.5218 -38.5009 -38.5009 -38.5009 -38.5009 -3.1510 -3.1510 -3.1510 -3.1510 1.1415 1.1415 1.1415 1.1415 7.1101 7.1101 7.1101 7.1101 11.8217 11.8217 11.8217 11.8217 k = 0.0571 0.5000-0.0000 ( 3110 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5218 -38.5218 -38.5218 -38.5218 -38.5009 -38.5009 -38.5009 -38.5009 -3.1424 -3.1424 -3.1424 -3.1424 1.1111 1.1111 1.1111 1.1111 7.1511 7.1511 7.1511 7.1511 11.8295 11.8295 11.8295 11.8295 k = 0.0714 0.5000-0.0000 ( 3118 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.1314 -3.1314 -3.1314 -3.1314 1.0728 1.0728 1.0728 1.0728 7.2030 7.2030 7.2030 7.2030 11.8394 11.8394 11.8394 11.8394 k = 0.0857 0.5000-0.0000 ( 3120 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.1180 -3.1180 -3.1180 -3.1180 1.0271 1.0271 1.0271 1.0271 7.2653 7.2653 7.2653 7.2653 11.8511 11.8511 11.8511 11.8511 k = 0.1000 0.5000-0.0000 ( 3122 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.1022 -3.1022 -3.1022 -3.1022 0.9744 0.9744 0.9744 0.9744 7.3374 7.3374 7.3374 7.3374 11.8645 11.8645 11.8645 11.8645 k = 0.1143 0.5000-0.0000 ( 3114 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.0840 -3.0840 -3.0840 -3.0840 0.9154 0.9154 0.9154 0.9154 7.4187 7.4187 7.4187 7.4187 11.8792 11.8792 11.8792 11.8792 k = 0.1286 0.5000-0.0000 ( 3118 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.0634 -3.0634 -3.0634 -3.0634 0.8506 0.8506 0.8506 0.8506 7.5085 7.5085 7.5085 7.5085 11.8950 11.8950 11.8950 11.8950 k = 0.1429 0.5000-0.0000 ( 3122 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.0405 -3.0405 -3.0405 -3.0405 0.7807 0.7807 0.7807 0.7807 7.6060 7.6060 7.6060 7.6060 11.9115 11.9115 11.9115 11.9115 k = 0.1571 0.5000-0.0000 ( 3118 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5009 -38.5009 -38.5009 -38.5009 -3.0152 -3.0152 -3.0152 -3.0152 0.7064 0.7064 0.7064 0.7064 7.7106 7.7106 7.7106 7.7106 11.9281 11.9281 11.9281 11.9281 k = 0.1714 0.5000-0.0000 ( 3114 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5008 -38.5008 -38.5008 -38.5008 -2.9877 -2.9877 -2.9877 -2.9877 0.6281 0.6281 0.6281 0.6281 7.8215 7.8215 7.8215 7.8215 11.9442 11.9442 11.9442 11.9442 k = 0.1857 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5008 -38.5008 -38.5008 -38.5008 -2.9579 -2.9579 -2.9579 -2.9579 0.5465 0.5465 0.5465 0.5465 7.9381 7.9381 7.9381 7.9381 11.9593 11.9593 11.9593 11.9593 k = 0.2000 0.5000-0.0000 ( 3104 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5008 -38.5008 -38.5008 -38.5008 -2.9258 -2.9258 -2.9258 -2.9258 0.4621 0.4621 0.4621 0.4621 8.0597 8.0597 8.0597 8.0597 11.9724 11.9724 11.9724 11.9724 k = 0.2143 0.5000-0.0000 ( 3100 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5007 -38.5007 -38.5007 -38.5007 -2.8916 -2.8916 -2.8916 -2.8916 0.3754 0.3754 0.3754 0.3754 8.1856 8.1856 8.1856 8.1856 11.9829 11.9829 11.9829 11.9829 k = 0.2286 0.5000-0.0000 ( 3102 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5007 -38.5007 -38.5007 -38.5007 -2.8553 -2.8553 -2.8553 -2.8553 0.2869 0.2869 0.2869 0.2869 8.3153 8.3153 8.3153 8.3153 11.9896 11.9896 11.9896 11.9896 k = 0.2429 0.5000-0.0000 ( 3098 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5007 -38.5007 -38.5007 -38.5007 -2.8169 -2.8169 -2.8169 -2.8169 0.1971 0.1971 0.1971 0.1971 8.4481 8.4481 8.4481 8.4481 11.9918 11.9918 11.9918 11.9918 k = 0.2571 0.5000-0.0000 ( 3102 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5220 -38.5220 -38.5220 -38.5220 -38.5007 -38.5007 -38.5007 -38.5007 -2.7766 -2.7766 -2.7766 -2.7766 0.1064 0.1064 0.1064 0.1064 8.5835 8.5835 8.5835 8.5835 11.9885 11.9885 11.9885 11.9885 k = 0.2714 0.5000-0.0000 ( 3106 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5007 -38.5007 -38.5007 -38.5007 -2.7343 -2.7343 -2.7343 -2.7343 0.0153 0.0153 0.0153 0.0153 8.7209 8.7209 8.7209 8.7209 11.9788 11.9788 11.9788 11.9788 k = 0.2857 0.5000-0.0000 ( 3100 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5007 -38.5007 -38.5007 -38.5007 -2.6903 -2.6903 -2.6903 -2.6903 -0.0759 -0.0759 -0.0759 -0.0759 8.8598 8.8598 8.8598 8.8598 11.9621 11.9621 11.9621 11.9621 k = 0.3000 0.5000-0.0000 ( 3096 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.6447 -2.6447 -2.6447 -2.6447 -0.1667 -0.1667 -0.1667 -0.1667 8.9998 8.9998 8.9998 8.9998 11.9378 11.9378 11.9378 11.9378 k = 0.3143 0.5000-0.0000 ( 3092 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.5975 -2.5975 -2.5975 -2.5975 -0.2568 -0.2568 -0.2568 -0.2568 9.1403 9.1403 9.1403 9.1403 11.9056 11.9056 11.9056 11.9056 k = 0.3286 0.5000-0.0000 ( 3100 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.5491 -2.5491 -2.5491 -2.5491 -0.3458 -0.3458 -0.3458 -0.3458 9.2810 9.2810 9.2810 9.2810 11.8654 11.8654 11.8654 11.8654 k = 0.3429 0.5000-0.0000 ( 3104 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.4997 -2.4997 -2.4997 -2.4997 -0.4331 -0.4331 -0.4331 -0.4331 9.4213 9.4213 9.4213 9.4213 11.8172 11.8172 11.8172 11.8172 k = 0.3571 0.5000-0.0000 ( 3102 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.4496 -2.4496 -2.4496 -2.4496 -0.5184 -0.5184 -0.5184 -0.5184 9.5610 9.5610 9.5610 9.5610 11.7613 11.7613 11.7613 11.7613 k = 0.3714 0.5000-0.0000 ( 3100 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5221 -38.5221 -38.5221 -38.5221 -38.5006 -38.5006 -38.5006 -38.5006 -2.3992 -2.3992 -2.3992 -2.3992 -0.6010 -0.6010 -0.6010 -0.6010 9.6996 9.6996 9.6996 9.6996 11.6979 11.6979 11.6979 11.6979 k = 0.3857 0.5000-0.0000 ( 3108 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.3490 -2.3490 -2.3490 -2.3490 -0.6803 -0.6803 -0.6803 -0.6803 9.8368 9.8368 9.8368 9.8368 11.6275 11.6275 11.6275 11.6275 k = 0.4000 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.2997 -2.2997 -2.2997 -2.2997 -0.7555 -0.7555 -0.7555 -0.7555 9.9723 9.9723 9.9723 9.9723 11.5505 11.5505 11.5505 11.5505 k = 0.4143 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.2522 -2.2522 -2.2522 -2.2522 -0.8257 -0.8257 -0.8257 -0.8257 10.1057 10.1057 10.1057 10.1057 11.4674 11.4674 11.4674 11.4674 k = 0.4286 0.5000-0.0000 ( 3120 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.2076 -2.2076 -2.2076 -2.2076 -0.8897 -0.8897 -0.8897 -0.8897 10.2366 10.2366 10.2366 10.2366 11.3787 11.3787 11.3787 11.3787 k = 0.4429 0.5000-0.0000 ( 3120 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.1673 -2.1673 -2.1673 -2.1673 -0.9459 -0.9459 -0.9459 -0.9459 10.3648 10.3648 10.3648 10.3648 11.2849 11.2849 11.2849 11.2849 k = 0.4571 0.5000-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.1329 -2.1329 -2.1329 -2.1329 -0.9927 -0.9927 -0.9927 -0.9927 10.4896 10.4896 10.4896 10.4896 11.1866 11.1866 11.1866 11.1866 k = 0.4714 0.5000-0.0000 ( 3108 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.1064 -2.1064 -2.1064 -2.1064 -1.0280 -1.0280 -1.0280 -1.0280 10.6101 10.6101 10.6101 10.6101 11.0851 11.0851 11.0851 11.0851 k = 0.4857 0.5000-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0896 -2.0896 -2.0896 -2.0896 -1.0502 -1.0502 -1.0502 -1.0502 10.7223 10.7223 10.7223 10.7223 10.9841 10.9841 10.9841 10.9841 k = 0.5000 0.5000-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0838 -2.0838 -2.0838 -2.0838 -1.0578 -1.0578 -1.0578 -1.0578 10.7918 10.7918 10.7918 10.7918 10.9184 10.9184 10.9184 10.9184 k = 0.5000 0.5000-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0838 -2.0838 -2.0838 -2.0838 -1.0578 -1.0578 -1.0578 -1.0578 10.7918 10.7918 10.7918 10.7918 10.9184 10.9184 10.9184 10.9184 k = 0.4900 0.4900-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0963 -2.0963 -2.0825 -2.0825 -1.0568 -1.0568 -1.0440 -1.0440 10.6826 10.6826 10.7889 10.7889 10.9131 10.9131 11.0285 11.0285 k = 0.4800 0.4800-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.1320 -2.1320 -2.0787 -2.0787 -1.0540 -1.0540 -1.0045 -1.0045 10.5289 10.5289 10.7802 10.7802 10.8971 10.8971 11.1849 11.1849 k = 0.4700 0.4700-0.0000 ( 3120 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5223 -38.5223 -38.5222 -38.5222 -38.5006 -38.5006 -38.5005 -38.5005 -2.1863 -2.1863 -2.0723 -2.0723 -1.0492 -1.0492 -0.9439 -0.9439 10.3724 10.3724 10.7658 10.7658 10.8707 10.8707 11.3458 11.3458 k = 0.4600 0.4600-0.0000 ( 3124 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8005 -38.8005 -38.5223 -38.5223 -38.5222 -38.5222 -38.5006 -38.5006 -38.5005 -38.5005 -2.2542 -2.2542 -2.0634 -2.0634 -1.0426 -1.0426 -0.8673 -0.8673 10.2160 10.2160 10.7459 10.7459 10.8340 10.8340 11.5084 11.5084 k = 0.4500 0.4500-0.0000 ( 3120 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8005 -38.8005 -38.5223 -38.5223 -38.5221 -38.5221 -38.5006 -38.5006 -38.5005 -38.5005 -2.3313 -2.3313 -2.0519 -2.0519 -1.0340 -1.0340 -0.7790 -0.7790 10.0604 10.0604 10.7208 10.7208 10.7874 10.7874 11.6720 11.6720 k = 0.4400 0.4400-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8004 -38.8004 -38.5224 -38.5224 -38.5221 -38.5221 -38.5006 -38.5006 -38.5005 -38.5005 -2.4145 -2.4145 -2.0379 -2.0379 -1.0236 -1.0236 -0.6823 -0.6823 9.9060 9.9060 10.6908 10.6908 10.7312 10.7312 11.8363 11.8363 k = 0.4300 0.4300-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8004 -38.8004 -38.5224 -38.5224 -38.5220 -38.5220 -38.5007 -38.5007 -38.5004 -38.5004 -2.5014 -2.5014 -2.0214 -2.0214 -1.0113 -1.0113 -0.5796 -0.5796 9.7528 9.7528 10.6563 10.6563 10.6657 10.6657 12.0012 12.0012 k = 0.4200 0.4200-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8008 -38.8008 -38.8003 -38.8003 -38.5224 -38.5224 -38.5219 -38.5219 -38.5007 -38.5007 -38.5004 -38.5004 -2.5906 -2.5906 -2.0023 -2.0023 -0.9972 -0.9972 -0.4725 -0.4725 9.6010 9.6010 10.5915 10.5915 10.6178 10.6178 12.1664 12.1664 k = 0.4100 0.4100-0.0000 ( 3112 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8008 -38.8008 -38.8003 -38.8003 -38.5225 -38.5225 -38.5218 -38.5218 -38.5008 -38.5008 -38.5004 -38.5004 -2.6808 -2.6808 -1.9808 -1.9808 -0.9813 -0.9813 -0.3624 -0.3624 9.4509 9.4509 10.5090 10.5090 10.5758 10.5758 12.3320 12.3320 k = 0.4000 0.4000-0.0000 ( 3110 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8009 -38.8009 -38.8002 -38.8002 -38.5226 -38.5226 -38.5218 -38.5218 -38.5008 -38.5008 -38.5004 -38.5004 -2.7714 -2.7714 -1.9567 -1.9567 -0.9636 -0.9636 -0.2501 -0.2501 9.3026 9.3026 10.4187 10.4187 10.5307 10.5307 12.4977 12.4977 k = 0.3900 0.3900-0.0000 ( 3106 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8010 -38.8010 -38.8001 -38.8001 -38.5226 -38.5226 -38.5216 -38.5216 -38.5009 -38.5009 -38.5003 -38.5003 -2.8617 -2.8617 -1.9302 -1.9302 -0.9441 -0.9441 -0.1364 -0.1364 9.1562 9.1562 10.3212 10.3212 10.4831 10.4831 12.6633 12.6633 k = 0.3800 0.3800-0.0000 ( 3102 PWs) bands (ev): -71.8631 -71.8631 -71.8630 -71.8630 -38.8010 -38.8010 -38.8000 -38.8000 -38.5227 -38.5227 -38.5215 -38.5215 -38.5009 -38.5009 -38.5003 -38.5003 -2.9514 -2.9514 -1.9012 -1.9012 -0.9228 -0.9228 -0.0218 -0.0218 9.0119 9.0119 10.2171 10.2171 10.4335 10.4335 12.8287 12.8287 k = 0.3700 0.3700-0.0000 ( 3106 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8011 -38.8011 -38.8000 -38.8000 -38.5228 -38.5228 -38.5214 -38.5214 -38.5010 -38.5010 -38.5003 -38.5003 -3.0400 -3.0400 -1.8698 -1.8698 -0.8999 -0.8999 0.0930 0.0930 8.8700 8.8700 10.1068 10.1068 10.3825 10.3825 12.9936 12.9936 k = 0.3600 0.3600-0.0000 ( 3112 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8012 -38.8012 -38.7999 -38.7999 -38.5229 -38.5229 -38.5213 -38.5213 -38.5011 -38.5011 -38.5003 -38.5003 -3.1274 -3.1274 -1.8359 -1.8359 -0.8754 -0.8754 0.2076 0.2076 8.7306 8.7306 9.9910 9.9910 10.3305 10.3305 12.9705 12.9705 k = 0.3500 0.3500-0.0000 ( 3116 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8013 -38.8013 -38.7998 -38.7998 -38.5230 -38.5230 -38.5212 -38.5212 -38.5011 -38.5011 -38.5002 -38.5002 -3.2134 -3.2134 -1.7997 -1.7997 -0.8492 -0.8492 0.3214 0.3214 8.5939 8.5939 9.8703 9.8703 10.2783 10.2783 12.8419 12.8419 k = 0.3400 0.3400-0.0000 ( 3113 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8014 -38.8014 -38.7997 -38.7997 -38.5231 -38.5231 -38.5211 -38.5211 -38.5012 -38.5012 -38.5002 -38.5002 -3.2977 -3.2977 -1.7611 -1.7611 -0.8215 -0.8215 0.4341 0.4341 8.4603 8.4603 9.7453 9.7453 10.2262 10.2262 12.7185 12.7185 k = 0.3300 0.3300-0.0000 ( 3113 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8015 -38.8015 -38.7996 -38.7996 -38.5232 -38.5232 -38.5209 -38.5209 -38.5013 -38.5013 -38.5001 -38.5001 -3.3803 -3.3803 -1.7202 -1.7202 -0.7923 -0.7923 0.5451 0.5451 8.3300 8.3300 9.6165 9.6165 10.1748 10.1748 12.6005 12.6005 k = 0.3200 0.3200-0.0000 ( 3113 PWs) bands (ev): -71.8631 -71.8631 -71.8629 -71.8629 -38.8016 -38.8016 -38.7995 -38.7995 -38.5233 -38.5233 -38.5208 -38.5208 -38.5013 -38.5013 -38.5001 -38.5001 -3.4610 -3.4610 -1.6769 -1.6769 -0.7616 -0.7616 0.6540 0.6540 8.2032 8.2032 9.4847 9.4847 10.1246 10.1246 12.4876 12.4876 k = 0.3100 0.3100-0.0000 ( 3115 PWs) bands (ev): -71.8632 -71.8632 -71.8629 -71.8629 -38.8017 -38.8017 -38.7994 -38.7994 -38.5234 -38.5234 -38.5207 -38.5207 -38.5014 -38.5014 -38.5001 -38.5001 -3.5398 -3.5398 -1.6314 -1.6314 -0.7295 -0.7295 0.7603 0.7603 8.0803 8.0803 9.3503 9.3503 10.0760 10.0760 12.3798 12.3798 k = 0.3000 0.3000-0.0000 ( 3119 PWs) bands (ev): -71.8632 -71.8632 -71.8629 -71.8629 -38.8018 -38.8018 -38.7993 -38.7993 -38.5235 -38.5235 -38.5205 -38.5205 -38.5015 -38.5015 -38.5000 -38.5000 -3.6166 -3.6166 -1.5836 -1.5836 -0.6961 -0.6961 0.8635 0.8635 7.9616 7.9616 9.2141 9.2141 10.0296 10.0296 12.2770 12.2770 k = 0.2900 0.2900-0.0000 ( 3117 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8019 -38.8019 -38.7992 -38.7992 -38.5237 -38.5237 -38.5204 -38.5204 -38.5016 -38.5016 -38.5000 -38.5000 -3.6912 -3.6912 -1.5337 -1.5337 -0.6615 -0.6615 0.9630 0.9630 7.8475 7.8475 9.0765 9.0765 9.9859 9.9859 12.1791 12.1791 k = 0.2800 0.2800-0.0000 ( 3117 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8020 -38.8020 -38.7990 -38.7990 -38.5238 -38.5238 -38.5202 -38.5202 -38.5016 -38.5016 -38.4999 -38.4999 -3.7637 -3.7637 -1.4816 -1.4816 -0.6257 -0.6257 1.0584 1.0584 7.7382 7.7382 8.9381 8.9381 9.9452 9.9452 12.0859 12.0859 k = 0.2700 0.2700-0.0000 ( 3127 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8021 -38.8021 -38.7989 -38.7989 -38.5239 -38.5239 -38.5201 -38.5201 -38.5017 -38.5017 -38.4999 -38.4999 -3.8340 -3.8340 -1.4274 -1.4274 -0.5889 -0.5889 1.1490 1.1490 7.6340 7.6340 8.7993 8.7993 9.9081 9.9081 11.9971 11.9971 k = 0.2600 0.2600-0.0000 ( 3125 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8022 -38.8022 -38.7988 -38.7988 -38.5241 -38.5241 -38.5199 -38.5199 -38.5018 -38.5018 -38.4998 -38.4998 -3.9020 -3.9020 -1.3711 -1.3711 -0.5512 -0.5512 1.2344 1.2344 7.5354 7.5354 8.6609 8.6609 9.8749 9.8749 11.9128 11.9128 k = 0.2500 0.2500-0.0000 ( 3117 PWs) bands (ev): -71.8632 -71.8632 -71.8628 -71.8628 -38.8023 -38.8023 -38.7986 -38.7986 -38.5242 -38.5242 -38.5197 -38.5197 -38.5019 -38.5019 -38.4998 -38.4998 -3.9678 -3.9678 -1.3128 -1.3128 -0.5125 -0.5125 1.3139 1.3139 7.4426 7.4426 8.5231 8.5231 9.8462 9.8462 11.8327 11.8327 k = 0.2400 0.2400-0.0000 ( 3117 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8025 -38.8025 -38.7985 -38.7985 -38.5243 -38.5243 -38.5196 -38.5196 -38.5019 -38.5019 -38.4997 -38.4997 -4.0311 -4.0311 -1.2526 -1.2526 -0.4731 -0.4731 1.3870 1.3870 7.3559 7.3559 8.3865 8.3865 9.8223 9.8223 11.7567 11.7567 k = 0.2300 0.2300-0.0000 ( 3117 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8026 -38.8026 -38.7984 -38.7984 -38.5245 -38.5245 -38.5194 -38.5194 -38.5020 -38.5020 -38.4996 -38.4996 -4.0921 -4.0921 -1.1906 -1.1906 -0.4332 -0.4332 1.4532 1.4532 7.2756 7.2756 8.2515 8.2515 9.8037 9.8037 11.6845 11.6845 k = 0.2200 0.2200-0.0000 ( 3119 PWs) bands (ev): -71.8633 -71.8633 -71.8628 -71.8628 -38.8027 -38.8027 -38.7983 -38.7983 -38.5246 -38.5246 -38.5193 -38.5193 -38.5021 -38.5021 -38.4996 -38.4996 -4.1507 -4.1507 -1.1267 -1.1267 -0.3927 -0.3927 1.5120 1.5120 7.2018 7.2018 8.1185 8.1185 9.7908 9.7908 11.6160 11.6160 k = 0.2100 0.2100-0.0000 ( 3121 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8028 -38.8028 -38.7982 -38.7982 -38.5247 -38.5247 -38.5191 -38.5191 -38.5022 -38.5022 -38.4995 -38.4995 -4.2069 -4.2069 -1.0611 -1.0611 -0.3519 -0.3519 1.5629 1.5629 7.1347 7.1347 7.9879 7.9879 9.7841 9.7841 11.5513 11.5513 k = 0.2000 0.2000-0.0000 ( 3121 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8029 -38.8029 -38.7981 -38.7981 -38.5248 -38.5248 -38.5190 -38.5190 -38.5022 -38.5022 -38.4995 -38.4995 -4.2606 -4.2606 -0.9940 -0.9940 -0.3109 -0.3109 1.6057 1.6057 7.0743 7.0743 7.8601 7.8601 9.7839 9.7839 11.4901 11.4901 k = 0.1900 0.1900-0.0000 ( 3133 PWs) bands (ev): -71.8633 -71.8633 -71.8627 -71.8627 -38.8030 -38.8030 -38.7980 -38.7980 -38.5250 -38.5250 -38.5189 -38.5189 -38.5023 -38.5023 -38.4995 -38.4995 -4.3118 -4.3118 -0.9253 -0.9253 -0.2699 -0.2699 1.6401 1.6401 7.0206 7.0206 7.7356 7.7356 9.7905 9.7905 11.4323 11.4323 k = 0.1800 0.1800-0.0000 ( 3137 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8031 -38.8031 -38.7979 -38.7979 -38.5251 -38.5251 -38.5188 -38.5188 -38.5024 -38.5024 -38.4994 -38.4994 -4.3605 -4.3605 -0.8553 -0.8553 -0.2291 -0.2291 1.6660 1.6660 6.9733 6.9733 7.6146 7.6146 9.8044 9.8044 11.3779 11.3779 k = 0.1700 0.1700-0.0000 ( 3139 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8032 -38.8032 -38.7978 -38.7978 -38.5252 -38.5252 -38.5187 -38.5187 -38.5024 -38.5024 -38.4994 -38.4994 -4.4066 -4.4066 -0.7839 -0.7839 -0.1886 -0.1886 1.6832 1.6832 6.9324 6.9324 7.4975 7.4975 9.8259 9.8259 11.3268 11.3268 k = 0.1600 0.1600-0.0000 ( 3139 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8033 -38.8033 -38.7977 -38.7977 -38.5253 -38.5253 -38.5186 -38.5186 -38.5025 -38.5025 -38.4993 -38.4993 -4.4503 -4.4503 -0.7115 -0.7115 -0.1487 -0.1487 1.6920 1.6920 6.8974 6.8974 7.3846 7.3846 9.8552 9.8552 11.2789 11.2789 k = 0.1500 0.1500-0.0000 ( 3153 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8034 -38.8034 -38.7976 -38.7976 -38.5255 -38.5255 -38.5185 -38.5185 -38.5026 -38.5026 -38.4993 -38.4993 -4.4913 -4.4913 -0.6382 -0.6382 -0.1095 -0.1095 1.6924 1.6924 6.8679 6.8679 7.2764 7.2764 9.8924 9.8924 11.2342 11.2342 k = 0.1400 0.1400-0.0000 ( 3153 PWs) bands (ev): -71.8634 -71.8634 -71.8627 -71.8627 -38.8035 -38.8035 -38.7975 -38.7975 -38.5256 -38.5256 -38.5184 -38.5184 -38.5026 -38.5026 -38.4993 -38.4993 -4.5298 -4.5298 -0.5641 -0.5641 -0.0713 -0.0713 1.6850 1.6850 6.8434 6.8434 7.1731 7.1731 9.9377 9.9377 11.1926 11.1926 k = 0.1300 0.1300-0.0000 ( 3149 PWs) bands (ev): -71.8634 -71.8634 -71.8626 -71.8626 -38.8036 -38.8036 -38.7974 -38.7974 -38.5257 -38.5257 -38.5182 -38.5182 -38.5027 -38.5027 -38.4992 -38.4992 -4.5657 -4.5657 -0.4896 -0.4896 -0.0343 -0.0343 1.6701 1.6701 6.8235 6.8235 7.0751 7.0751 9.9910 9.9910 11.1541 11.1541 k = 0.1200 0.1200-0.0000 ( 3141 PWs) bands (ev): -71.8634 -71.8634 -71.8626 -71.8626 -38.8036 -38.8036 -38.7974 -38.7974 -38.5257 -38.5257 -38.5181 -38.5181 -38.5027 -38.5027 -38.4992 -38.4992 -4.5989 -4.5989 -0.4149 -0.4149 0.0013 0.0013 1.6484 1.6484 6.8076 6.8076 6.9827 6.9827 10.0522 10.0522 11.1186 11.1186 k = 0.1100 0.1100-0.0000 ( 3145 PWs) bands (ev): -71.8634 -71.8634 -71.8626 -71.8626 -38.8037 -38.8037 -38.7973 -38.7973 -38.5258 -38.5258 -38.5180 -38.5180 -38.5027 -38.5027 -38.4991 -38.4991 -4.6296 -4.6296 -0.3403 -0.3403 0.0352 0.0352 1.6205 1.6205 6.7951 6.7951 6.8963 6.8963 10.1208 10.1208 11.0860 11.0860 k = 0.1000 0.1000-0.0000 ( 3149 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8038 -38.8038 -38.7972 -38.7972 -38.5259 -38.5259 -38.5180 -38.5180 -38.5027 -38.5027 -38.4991 -38.4991 -4.6576 -4.6576 -0.2663 -0.2663 0.0672 0.0672 1.5873 1.5873 6.7854 6.7854 6.8161 6.8161 10.1964 10.1964 11.0563 11.0563 k = 0.0900 0.0900-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8038 -38.8038 -38.7972 -38.7972 -38.5260 -38.5260 -38.5179 -38.5179 -38.5028 -38.5028 -38.4991 -38.4991 -4.6830 -4.6830 -0.1933 -0.1933 0.0971 0.0971 1.5497 1.5497 6.7424 6.7424 6.7782 6.7782 10.2782 10.2782 11.0296 11.0296 k = 0.0800 0.0800-0.0000 ( 3141 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8039 -38.8039 -38.7971 -38.7971 -38.5260 -38.5260 -38.5178 -38.5178 -38.5028 -38.5028 -38.4990 -38.4990 -4.7057 -4.7057 -0.1221 -0.1221 0.1246 0.1246 1.5087 1.5087 6.6756 6.6756 6.7728 6.7728 10.3652 10.3652 11.0058 11.0058 k = 0.0700 0.0700-0.0000 ( 3145 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7971 -38.7971 -38.5261 -38.5261 -38.5178 -38.5178 -38.5028 -38.5028 -38.4990 -38.4990 -4.7258 -4.7258 -0.0534 -0.0534 0.1495 0.1495 1.4657 1.4657 6.6159 6.6159 6.7690 6.7690 10.4557 10.4557 10.9847 10.9847 k = 0.0600 0.0600-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7970 -38.7970 -38.5262 -38.5262 -38.5177 -38.5177 -38.5029 -38.5029 -38.4989 -38.4989 -4.7432 -4.7432 0.0117 0.0117 0.1715 0.1715 1.4220 1.4220 6.5636 6.5636 6.7663 6.7663 10.5477 10.5477 10.9666 10.9666 k = 0.0500 0.0500-0.0000 ( 3135 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7969 -38.7969 -38.5262 -38.5262 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7579 -4.7579 0.0719 0.0719 0.1906 0.1906 1.3792 1.3792 6.5189 6.5189 6.7645 6.7645 10.6386 10.6386 10.9513 10.9513 k = 0.0400 0.0400-0.0000 ( 3125 PWs) bands (ev): -71.8635 -71.8635 -71.8626 -71.8626 -38.8040 -38.8040 -38.7969 -38.7969 -38.5262 -38.5262 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7700 -4.7700 0.1256 0.1256 0.2065 0.2065 1.3394 1.3394 6.4820 6.4820 6.7633 6.7633 10.7247 10.7247 10.9388 10.9388 k = 0.0300 0.0300-0.0000 ( 3121 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5262 -38.5262 -38.5175 -38.5175 -38.5028 -38.5028 -38.4988 -38.4988 -4.7794 -4.7794 0.1709 0.1709 0.2190 0.2190 1.3046 1.3046 6.4532 6.4532 6.7626 6.7626 10.8011 10.8011 10.9292 10.9292 k = 0.0200 0.0200-0.0000 ( 3123 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5263 -38.5263 -38.5175 -38.5175 -38.5029 -38.5029 -38.4988 -38.4988 -4.7861 -4.7861 0.2053 0.2053 0.2283 0.2283 1.2773 1.2773 6.4324 6.4324 6.7622 6.7622 10.8621 10.8621 10.9225 10.9225 k = 0.0100 0.0100-0.0000 ( 3119 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5263 -38.5263 -38.5175 -38.5175 -38.5028 -38.5028 -38.4988 -38.4988 -4.7901 -4.7901 0.2263 0.2263 0.2346 0.2346 1.2598 1.2598 6.4200 6.4200 6.7619 6.7619 10.9010 10.9010 10.9194 10.9194 k = 0.0000 0.0000 0.0000 ( 3113 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5262 -38.5262 -38.5175 -38.5175 -38.5028 -38.5028 -38.4988 -38.4988 -4.7914 -4.7914 0.2320 0.2320 0.2382 0.2382 1.2537 1.2537 6.4158 6.4158 6.7619 6.7619 10.9115 10.9115 10.9215 10.9215 k = 0.0000 0.0000 0.0000 ( 3113 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5262 -38.5262 -38.5175 -38.5175 -38.5028 -38.5028 -38.4988 -38.4988 -4.7914 -4.7914 0.2320 0.2320 0.2382 0.2382 1.2537 1.2537 6.4158 6.4158 6.7619 6.7619 10.9115 10.9115 10.9215 10.9215 k = 0.0000 0.0000 0.0141 ( 3125 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7968 -38.7968 -38.5263 -38.5263 -38.5175 -38.5175 -38.5029 -38.5029 -38.4989 -38.4989 -4.7901 -4.7901 0.2329 0.2329 0.2391 0.2391 1.2538 1.2538 6.4173 6.4173 6.7625 6.7625 10.9123 10.9123 10.9223 10.9223 k = 0.0000 0.0000 0.0282 ( 3125 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7969 -38.7969 -38.5263 -38.5263 -38.5175 -38.5175 -38.5029 -38.5029 -38.4989 -38.4989 -4.7860 -4.7860 0.2356 0.2356 0.2418 0.2418 1.2541 1.2541 6.4217 6.4217 6.7646 6.7646 10.9149 10.9149 10.9249 10.9249 k = 0.0000 0.0000 0.0423 ( 3125 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8041 -38.8041 -38.7969 -38.7969 -38.5262 -38.5262 -38.5175 -38.5175 -38.5030 -38.5030 -38.4990 -38.4990 -4.7793 -4.7793 0.2401 0.2401 0.2463 0.2463 1.2546 1.2546 6.4291 6.4291 6.7679 6.7679 10.9193 10.9193 10.9292 10.9292 k = 0.0000 0.0000 0.0564 ( 3125 PWs) bands (ev): -71.8635 -71.8635 -71.8625 -71.8625 -38.8042 -38.8042 -38.7970 -38.7970 -38.5262 -38.5262 -38.5175 -38.5175 -38.5032 -38.5032 -38.4992 -38.4992 -4.7698 -4.7698 0.2464 0.2464 0.2525 0.2525 1.2553 1.2553 6.4394 6.4394 6.7725 6.7725 10.9253 10.9253 10.9351 10.9351 k = 0.0000 0.0000 0.0705 ( 3117 PWs) bands (ev): -71.8634 -71.8634 -71.8625 -71.8625 -38.8042 -38.8042 -38.7970 -38.7970 -38.5262 -38.5262 -38.5175 -38.5175 -38.5033 -38.5033 -38.4993 -38.4993 -4.7577 -4.7577 0.2545 0.2545 0.2606 0.2606 1.2560 1.2560 6.4527 6.4527 6.7784 6.7784 10.9330 10.9330 10.9427 10.9427 k = 0.0000 0.0000 0.0847 ( 3133 PWs) bands (ev): -71.8634 -71.8634 -71.8625 -71.8625 -38.8043 -38.8043 -38.7971 -38.7971 -38.5261 -38.5261 -38.5176 -38.5176 -38.5035 -38.5035 -38.4996 -38.4996 -4.7429 -4.7429 0.2643 0.2643 0.2704 0.2704 1.2568 1.2568 6.4689 6.4689 6.7854 6.7854 10.9421 10.9421 10.9517 10.9517 k = 0.0000 0.0000 0.0988 ( 3142 PWs) bands (ev): -71.8634 -71.8634 -71.8625 -71.8625 -38.8044 -38.8044 -38.7972 -38.7972 -38.5261 -38.5261 -38.5176 -38.5176 -38.5038 -38.5038 -38.4999 -38.4999 -4.7253 -4.7253 0.2760 0.2760 0.2820 0.2820 1.2575 1.2575 6.4881 6.4881 6.7935 6.7935 10.9528 10.9528 10.9622 10.9622 k = 0.0000 0.0000 0.1129 ( 3142 PWs) bands (ev): -71.8633 -71.8633 -71.8624 -71.8624 -38.8045 -38.8045 -38.7974 -38.7974 -38.5260 -38.5260 -38.5176 -38.5176 -38.5041 -38.5041 -38.5002 -38.5002 -4.7051 -4.7051 0.2893 0.2893 0.2953 0.2953 1.2580 1.2580 6.5103 6.5103 6.8024 6.8024 10.9648 10.9648 10.9741 10.9741 k = 0.0000 0.0000 0.1270 ( 3118 PWs) bands (ev): -71.8633 -71.8633 -71.8624 -71.8624 -38.8044 -38.8044 -38.7975 -38.7975 -38.5259 -38.5259 -38.5176 -38.5176 -38.5042 -38.5042 -38.5005 -38.5005 -4.6822 -4.6822 0.3044 0.3044 0.3104 0.3104 1.2583 1.2583 6.5354 6.5354 6.8122 6.8122 10.9781 10.9781 10.9871 10.9871 k = 0.0000 0.0000 0.1411 ( 3118 PWs) bands (ev): -71.8633 -71.8633 -71.8624 -71.8624 -38.8045 -38.8045 -38.7977 -38.7977 -38.5258 -38.5258 -38.5176 -38.5176 -38.5045 -38.5045 -38.5009 -38.5009 -4.6567 -4.6567 0.3212 0.3212 0.3272 0.3272 1.2582 1.2582 6.5634 6.5634 6.8227 6.8227 10.9924 10.9924 11.0011 11.0011 k = 0.0000 0.0000 0.1552 ( 3126 PWs) bands (ev): -71.8632 -71.8632 -71.8623 -71.8623 -38.8046 -38.8046 -38.7979 -38.7979 -38.5257 -38.5257 -38.5177 -38.5177 -38.5049 -38.5049 -38.5013 -38.5013 -4.6285 -4.6285 0.3397 0.3397 0.3456 0.3456 1.2575 1.2575 6.5944 6.5944 6.8335 6.8335 10.9861 10.9861 11.0074 11.0074 k = 0.0000 0.0000 0.1693 ( 3134 PWs) bands (ev): -71.8632 -71.8632 -71.8623 -71.8623 -38.8048 -38.8048 -38.7980 -38.7980 -38.5257 -38.5257 -38.5178 -38.5178 -38.5052 -38.5052 -38.5018 -38.5018 -4.5976 -4.5976 0.3598 0.3598 0.3657 0.3657 1.2561 1.2561 6.6283 6.6283 6.8446 6.8446 10.8029 10.8029 11.0229 11.0229 k = 0.0000 0.0000 0.1834 ( 3146 PWs) bands (ev): -71.8631 -71.8631 -71.8623 -71.8623 -38.8049 -38.8049 -38.7983 -38.7983 -38.5256 -38.5256 -38.5178 -38.5178 -38.5056 -38.5056 -38.5023 -38.5023 -4.5641 -4.5641 0.3816 0.3816 0.3874 0.3874 1.2538 1.2538 6.6652 6.6652 6.8556 6.8556 10.6273 10.6273 11.0385 11.0385 k = 0.0000 0.0000 0.1975 ( 3142 PWs) bands (ev): -71.8631 -71.8631 -71.8622 -71.8622 -38.8050 -38.8050 -38.7985 -38.7985 -38.5255 -38.5255 -38.5179 -38.5179 -38.5060 -38.5060 -38.5028 -38.5028 -4.5280 -4.5280 0.4049 0.4049 0.4107 0.4107 1.2503 1.2503 6.7051 6.7051 6.8664 6.8664 10.4599 10.4599 11.0538 11.0538 k = 0.0000 0.0000 0.2116 ( 3154 PWs) bands (ev): -71.8630 -71.8630 -71.8622 -71.8622 -38.8051 -38.8051 -38.7988 -38.7988 -38.5254 -38.5254 -38.5180 -38.5180 -38.5065 -38.5065 -38.5033 -38.5033 -4.4892 -4.4892 0.4298 0.4298 0.4356 0.4356 1.2456 1.2456 6.7479 6.7479 6.8766 6.8766 10.3013 10.3013 11.0679 11.0679 k = 0.0000 0.0000 0.2257 ( 3154 PWs) bands (ev): -71.8630 -71.8630 -71.8621 -71.8621 -38.8053 -38.8053 -38.7990 -38.7990 -38.5253 -38.5253 -38.5181 -38.5181 -38.5069 -38.5069 -38.5039 -38.5039 -4.4478 -4.4478 0.4562 0.4562 0.4619 0.4619 1.2392 1.2392 6.7936 6.7936 6.8860 6.8860 10.1524 10.1524 11.0805 11.0805 k = 0.0000 0.0000 0.2398 ( 3154 PWs) bands (ev): -71.8629 -71.8629 -71.8621 -71.8621 -38.8054 -38.8054 -38.7992 -38.7992 -38.5252 -38.5252 -38.5182 -38.5182 -38.5073 -38.5073 -38.5045 -38.5045 -4.4039 -4.4039 0.4841 0.4841 0.4897 0.4897 1.2311 1.2311 6.8423 6.8423 6.8941 6.8941 10.0135 10.0135 11.0902 11.0902 k = 0.0000 0.0000 0.2540 ( 3154 PWs) bands (ev): -71.8628 -71.8628 -71.8620 -71.8620 -38.8056 -38.8056 -38.7995 -38.7995 -38.5250 -38.5250 -38.5183 -38.5183 -38.5077 -38.5077 -38.5050 -38.5050 -4.3573 -4.3573 0.5134 0.5134 0.5190 0.5190 1.2210 1.2210 6.8940 6.8940 6.9008 6.9008 9.8855 9.8855 11.0960 11.0960 k = 0.0000 0.0000 0.2681 ( 3158 PWs) bands (ev): -71.8628 -71.8628 -71.8619 -71.8619 -38.8057 -38.8057 -38.7998 -38.7998 -38.5249 -38.5249 -38.5184 -38.5184 -38.5082 -38.5082 -38.5057 -38.5057 -4.3082 -4.3082 0.5441 0.5441 0.5496 0.5496 1.2085 1.2085 6.9058 6.9058 6.9486 6.9486 9.7688 9.7688 11.0960 11.0960 k = 0.0000 0.0000 0.2822 ( 3170 PWs) bands (ev): -71.8627 -71.8627 -71.8619 -71.8619 -38.8059 -38.8059 -38.8001 -38.8001 -38.5248 -38.5248 -38.5186 -38.5186 -38.5087 -38.5087 -38.5063 -38.5063 -4.2566 -4.2566 0.5760 0.5760 0.5814 0.5814 1.1934 1.1934 6.9087 6.9087 7.0061 7.0061 9.6640 9.6640 11.0886 11.0888 k = 0.0000 0.0000 0.2963 ( 3146 PWs) bands (ev): -71.8626 -71.8626 -71.8618 -71.8618 -38.8061 -38.8061 -38.8003 -38.8003 -38.5247 -38.5247 -38.5187 -38.5187 -38.5091 -38.5091 -38.5069 -38.5069 -4.2024 -4.2024 0.6093 0.6093 0.6146 0.6146 1.1755 1.1755 6.9094 6.9094 7.0666 7.0666 9.5716 9.5716 11.0715 11.0726 k = 0.0000 0.0000 0.3104 ( 3146 PWs) bands (ev): -71.8625 -71.8625 -71.8618 -71.8618 -38.8062 -38.8062 -38.8006 -38.8006 -38.5245 -38.5245 -38.5189 -38.5189 -38.5095 -38.5095 -38.5075 -38.5075 -4.1457 -4.1457 0.6437 0.6437 0.6490 0.6490 1.1544 1.1544 6.9080 6.9080 7.1301 7.1301 9.4920 9.4920 11.0425 11.0425 k = 0.0000 0.0000 0.3245 ( 3146 PWs) bands (ev): -71.8624 -71.8624 -71.8617 -71.8617 -38.8064 -38.8064 -38.8009 -38.8009 -38.5244 -38.5244 -38.5191 -38.5191 -38.5099 -38.5099 -38.5081 -38.5081 -4.0866 -4.0866 0.6792 0.6792 0.6844 0.6844 1.1299 1.1299 6.9045 6.9045 7.1965 7.1965 9.4254 9.4254 10.9987 10.9994 k = 0.0000 0.0000 0.3386 ( 3146 PWs) bands (ev): -71.8624 -71.8624 -71.8617 -71.8617 -38.8066 -38.8066 -38.8012 -38.8012 -38.5243 -38.5243 -38.5193 -38.5193 -38.5102 -38.5102 -38.5088 -38.5088 -4.0249 -4.0249 0.7157 0.7157 0.7208 0.7208 1.1018 1.1018 6.8991 6.8991 7.2659 7.2659 9.3718 9.3718 10.9399 10.9399 k = 0.0000 0.0000 0.3527 ( 3146 PWs) bands (ev): -71.8623 -71.8623 -71.8616 -71.8616 -38.8067 -38.8067 -38.8016 -38.8016 -38.5242 -38.5242 -38.5195 -38.5195 -38.5106 -38.5106 -38.5094 -38.5094 -3.9609 -3.9609 0.7532 0.7532 0.7582 0.7582 1.0697 1.0697 6.8921 6.8921 7.3382 7.3382 9.3310 9.3310 10.8663 10.8663 k = 0.0000 0.0000 0.3668 ( 3146 PWs) bands (ev): -71.8622 -71.8622 -71.8615 -71.8615 -38.8069 -38.8069 -38.8019 -38.8019 -38.5241 -38.5241 -38.5198 -38.5198 -38.5109 -38.5109 -38.5101 -38.5101 -3.8944 -3.8944 0.7915 0.7915 0.7964 0.7964 1.0335 1.0335 6.8843 6.8843 7.4134 7.4134 9.3028 9.3028 10.7789 10.7789 k = 0.0000 0.0000 0.3809 ( 3146 PWs) bands (ev): -71.8621 -71.8621 -71.8615 -71.8615 -38.8071 -38.8071 -38.8022 -38.8022 -38.5240 -38.5240 -38.5201 -38.5201 -38.5113 -38.5113 -38.5107 -38.5107 -3.8255 -3.8255 0.8305 0.8305 0.8354 0.8354 0.9930 0.9930 6.8760 6.8760 7.4916 7.4916 9.2868 9.2868 10.6797 10.6797 k = 0.0000 0.0000 0.3950 ( 3162 PWs) bands (ev): -71.8621 -71.8621 -71.8614 -71.8614 -38.8073 -38.8073 -38.8026 -38.8026 -38.5240 -38.5240 -38.5205 -38.5205 -38.5116 -38.5116 -38.5113 -38.5113 -3.7543 -3.7543 0.8701 0.8701 0.8749 0.8749 0.9481 0.9481 6.8683 6.8683 7.5727 7.5727 9.2822 9.2822 10.5711 10.5711 k = 0.0000 0.0000 0.4091 ( 3154 PWs) bands (ev): -71.8620 -71.8620 -71.8614 -71.8614 -38.8075 -38.8075 -38.8029 -38.8029 -38.5239 -38.5239 -38.5208 -38.5208 -38.5118 -38.5118 -38.5118 -38.5118 -3.6807 -3.6807 0.8976 0.8976 0.9113 0.9113 0.9151 0.9151 6.8617 6.8617 7.6568 7.6568 9.2886 9.2886 10.4556 10.4556 k = 0.0000 0.0000 0.4233 ( 3162 PWs) bands (ev): -71.8619 -71.8619 -71.8613 -71.8613 -38.8077 -38.8077 -38.8032 -38.8032 -38.5239 -38.5239 -38.5212 -38.5212 -38.5124 -38.5124 -38.5121 -38.5121 -3.6048 -3.6048 0.8440 0.8440 0.9512 0.9512 0.9555 0.9555 6.8571 6.8571 7.7438 7.7438 9.3050 9.3050 10.3355 10.3358 k = 0.0000 0.0000 0.4374 ( 3162 PWs) bands (ev): -71.8618 -71.8618 -71.8613 -71.8613 -38.8079 -38.8079 -38.8036 -38.8036 -38.5239 -38.5239 -38.5216 -38.5216 -38.5129 -38.5129 -38.5123 -38.5123 -3.5267 -3.5267 0.7851 0.7851 0.9920 0.9920 0.9963 0.9963 6.8552 6.8552 7.8338 7.8338 9.3309 9.3309 10.2129 10.2129 k = 0.0000 0.0000 0.4515 ( 3146 PWs) bands (ev): -71.8617 -71.8617 -71.8612 -71.8612 -38.8080 -38.8080 -38.8039 -38.8039 -38.5238 -38.5238 -38.5219 -38.5219 -38.5134 -38.5134 -38.5125 -38.5125 -3.4463 -3.4463 0.7214 0.7214 1.0331 1.0331 1.0372 1.0372 6.8568 6.8568 7.9268 7.9268 9.3656 9.3656 10.0893 10.0893 k = 0.0000 0.0000 0.4656 ( 3146 PWs) bands (ev): -71.8616 -71.8616 -71.8611 -71.8611 -38.8082 -38.8082 -38.8042 -38.8042 -38.5238 -38.5238 -38.5223 -38.5223 -38.5138 -38.5138 -38.5127 -38.5127 -3.3638 -3.3638 0.6532 0.6532 1.0740 1.0740 1.0781 1.0781 6.8624 6.8624 8.0227 8.0227 9.4082 9.4082 9.9659 9.9662 k = 0.0000 0.0000 0.4797 ( 3150 PWs) bands (ev): -71.8616 -71.8616 -71.8611 -71.8611 -38.8083 -38.8083 -38.8045 -38.8045 -38.5239 -38.5239 -38.5228 -38.5228 -38.5142 -38.5142 -38.5129 -38.5129 -3.2791 -3.2791 0.5804 0.5804 1.1148 1.1148 1.1187 1.1187 6.8726 6.8726 8.1215 8.1215 9.4582 9.4582 9.8441 9.8441 k = 0.0000 0.0000 0.4938 ( 3150 PWs) bands (ev): -71.8615 -71.8615 -71.8610 -71.8610 -38.8085 -38.8085 -38.8049 -38.8049 -38.5239 -38.5239 -38.5232 -38.5232 -38.5146 -38.5146 -38.5130 -38.5130 -3.1924 -3.1924 0.5033 0.5033 1.1553 1.1553 1.1591 1.1591 6.8877 6.8877 8.2232 8.2232 9.5150 9.5150 9.7245 9.7246 k = 0.0000 0.0000 0.5079 ( 3150 PWs) bands (ev): -71.8614 -71.8614 -71.8610 -71.8610 -38.8086 -38.8086 -38.8052 -38.8052 -38.5240 -38.5240 -38.5235 -38.5235 -38.5149 -38.5149 -38.5132 -38.5132 -3.1036 -3.1036 0.4220 0.4220 1.1952 1.1952 1.1988 1.1988 6.9080 6.9080 8.3280 8.3280 9.5779 9.5779 9.6083 9.6085 k = 0.0000 0.0000 0.5220 ( 3150 PWs) bands (ev): -71.8613 -71.8613 -71.8609 -71.8609 -38.8088 -38.8088 -38.8055 -38.8055 -38.5242 -38.5242 -38.5239 -38.5239 -38.5151 -38.5151 -38.5133 -38.5133 -3.0127 -3.0127 0.3367 0.3367 1.2344 1.2344 1.2379 1.2379 6.9339 6.9339 8.4356 8.4356 9.4954 9.4954 9.4968 9.4968 k = 0.0000 0.0000 0.5361 ( 3154 PWs) bands (ev): -71.8613 -71.8613 -71.8609 -71.8609 -38.8089 -38.8089 -38.8058 -38.8058 -38.5244 -38.5244 -38.5243 -38.5243 -38.5154 -38.5154 -38.5135 -38.5135 -2.9200 -2.9200 0.2477 0.2477 1.2728 1.2728 1.2760 1.2760 6.9654 6.9654 8.5462 8.5462 9.3870 9.3870 9.3882 9.3882 k = 0.0000 0.0000 0.5502 ( 3154 PWs) bands (ev): -71.8612 -71.8612 -71.8609 -71.8609 -38.8090 -38.8090 -38.8061 -38.8061 -38.5247 -38.5247 -38.5245 -38.5245 -38.5155 -38.5155 -38.5136 -38.5136 -2.8253 -2.8253 0.1553 0.1553 1.3100 1.3100 1.3131 1.3131 7.0026 7.0026 8.6597 8.6597 9.2835 9.2835 9.2845 9.2845 k = 0.0000 0.0000 0.5643 ( 3138 PWs) bands (ev): -71.8612 -71.8612 -71.8608 -71.8608 -38.8090 -38.8090 -38.8064 -38.8064 -38.5249 -38.5249 -38.5247 -38.5247 -38.5156 -38.5156 -38.5137 -38.5137 -2.7288 -2.7288 0.0597 0.0597 1.3459 1.3459 1.3488 1.3488 7.0457 7.0457 8.7762 8.7762 9.1851 9.1851 9.1860 9.1860 k = 0.0000 0.0000 0.5785 ( 3138 PWs) bands (ev): -71.8611 -71.8611 -71.8608 -71.8608 -38.8091 -38.8091 -38.8067 -38.8067 -38.5252 -38.5252 -38.5249 -38.5249 -38.5157 -38.5157 -38.5138 -38.5138 -2.6306 -2.6306 -0.0388 -0.0388 1.3803 1.3803 1.3830 1.3830 7.0943 7.0943 8.8957 8.8957 9.0924 9.0924 9.0931 9.0931 k = 0.0000 0.0000 0.5926 ( 3138 PWs) bands (ev): -71.8610 -71.8610 -71.8607 -71.8607 -38.8092 -38.8092 -38.8070 -38.8070 -38.5256 -38.5256 -38.5251 -38.5251 -38.5158 -38.5158 -38.5139 -38.5139 -2.5307 -2.5307 -0.1400 -0.1400 1.4129 1.4129 1.4155 1.4155 7.1485 7.1485 9.0057 9.0057 9.0063 9.0063 9.0180 9.0180 k = 0.0000 0.0000 0.6067 ( 3138 PWs) bands (ev): -71.8610 -71.8610 -71.8607 -71.8607 -38.8093 -38.8093 -38.8073 -38.8073 -38.5258 -38.5258 -38.5254 -38.5254 -38.5158 -38.5158 -38.5140 -38.5140 -2.4291 -2.4291 -0.2435 -0.2435 1.4437 1.4437 1.4460 1.4460 7.2083 7.2083 8.9253 8.9253 8.9257 8.9257 9.1433 9.1433 k = 0.0000 0.0000 0.6208 ( 3134 PWs) bands (ev): -71.8609 -71.8609 -71.8607 -71.8607 -38.8093 -38.8093 -38.8075 -38.8075 -38.5261 -38.5261 -38.5256 -38.5256 -38.5158 -38.5158 -38.5142 -38.5142 -2.3260 -2.3260 -0.3490 -0.3490 1.4722 1.4722 1.4744 1.4744 7.2733 7.2733 8.8515 8.8515 8.8519 8.8519 9.1545 9.1545 k = 0.0000 0.0000 0.6349 ( 3134 PWs) bands (ev): -71.8609 -71.8609 -71.8607 -71.8607 -38.8094 -38.8094 -38.8077 -38.8077 -38.5263 -38.5263 -38.5258 -38.5258 -38.5157 -38.5157 -38.5143 -38.5143 -2.2215 -2.2215 -0.4562 -0.4562 1.4985 1.4985 1.5004 1.5004 7.3436 7.3436 8.7847 8.7847 8.7850 8.7850 9.0244 9.0244 k = 0.0000 0.0000 0.6490 ( 3138 PWs) bands (ev): -71.8608 -71.8608 -71.8606 -71.8606 -38.8094 -38.8094 -38.8080 -38.8080 -38.5265 -38.5265 -38.5260 -38.5260 -38.5157 -38.5157 -38.5144 -38.5144 -2.1157 -2.1157 -0.5649 -0.5649 1.5222 1.5222 1.5238 1.5238 7.4189 7.4189 8.7251 8.7251 8.7253 8.7253 8.8963 8.8963 k = 0.0000 0.0000 0.6631 ( 3138 PWs) bands (ev): -71.8608 -71.8608 -71.8606 -71.8606 -38.8094 -38.8094 -38.8082 -38.8082 -38.5266 -38.5266 -38.5262 -38.5262 -38.5156 -38.5156 -38.5145 -38.5145 -2.0086 -2.0086 -0.6749 -0.6749 1.5431 1.5431 1.5446 1.5446 7.4991 7.4991 8.6729 8.6729 8.6730 8.6730 8.7704 8.7704 k = 0.0000 0.0000 0.6772 ( 3138 PWs) bands (ev): -71.8608 -71.8608 -71.8606 -71.8606 -38.8094 -38.8094 -38.8084 -38.8084 -38.5268 -38.5268 -38.5264 -38.5264 -38.5156 -38.5156 -38.5146 -38.5146 -1.9003 -1.9003 -0.7857 -0.7857 1.5612 1.5612 1.5624 1.5624 7.5839 7.5839 8.6279 8.6279 8.6284 8.6284 8.6473 8.6473 k = 0.0000 0.0000 0.6913 ( 3134 PWs) bands (ev): -71.8607 -71.8607 -71.8606 -71.8606 -38.8094 -38.8094 -38.8085 -38.8085 -38.5269 -38.5269 -38.5265 -38.5265 -38.5155 -38.5155 -38.5147 -38.5147 -1.7910 -1.7910 -0.8973 -0.8973 1.5762 1.5762 1.5772 1.5772 7.6732 7.6732 8.5255 8.5255 8.5917 8.5917 8.5920 8.5920 k = 0.0000 0.0000 0.7054 ( 3126 PWs) bands (ev): -71.8607 -71.8607 -71.8606 -71.8606 -38.8093 -38.8093 -38.8086 -38.8086 -38.5269 -38.5269 -38.5266 -38.5266 -38.5154 -38.5154 -38.5148 -38.5148 -1.6809 -1.6809 -1.0094 -1.0094 1.5881 1.5881 1.5888 1.5888 7.7667 7.7667 8.4075 8.4075 8.5630 8.5630 8.5632 8.5632 k = 0.0000 0.0000 0.7195 ( 3134 PWs) bands (ev): -71.8607 -71.8607 -71.8606 -71.8606 -38.8093 -38.8093 -38.8088 -38.8088 -38.5270 -38.5270 -38.5268 -38.5268 -38.5153 -38.5153 -38.5149 -38.5149 -1.5699 -1.5699 -1.1217 -1.1217 1.5967 1.5967 1.5971 1.5971 7.8644 7.8644 8.2922 8.2922 8.5424 8.5424 8.5425 8.5425 k = 0.0000 0.0000 0.7336 ( 3142 PWs) bands (ev): -71.8607 -71.8607 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5270 -38.5270 -38.5269 -38.5269 -38.5152 -38.5152 -38.5150 -38.5150 -1.4584 -1.4584 -1.2342 -1.2342 1.6019 1.6019 1.6021 1.6021 7.9659 7.9659 8.1800 8.1800 8.5300 8.5300 8.5301 8.5301 k = 0.0000 0.0000 0.7478 ( 3150 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5270 -38.5270 -38.5270 -38.5270 -38.5151 -38.5151 -38.5151 -38.5151 -1.3465 -1.3465 -1.3465 -1.3465 1.6037 1.6037 1.6037 1.6037 8.0712 8.0712 8.0712 8.0712 8.5259 8.5259 8.5259 8.5259 k = 0.0000 0.0000 0.7478 ( 3150 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5270 -38.5270 -38.5270 -38.5270 -38.5151 -38.5151 -38.5151 -38.5151 -1.3465 -1.3465 -1.3465 -1.3465 1.6037 1.6037 1.6037 1.6037 8.0712 8.0712 8.0712 8.0712 8.5259 8.5259 8.5259 8.5259 k = 0.0000 0.0143 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5270 -38.5270 -38.5269 -38.5269 -38.5152 -38.5152 -38.5151 -38.5151 -1.3455 -1.3455 -1.3454 -1.3454 1.6023 1.6023 1.6023 1.6023 8.0551 8.0551 8.0566 8.0566 8.5382 8.5382 8.5397 8.5397 k = 0.0000 0.0286 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5271 -38.5271 -38.5268 -38.5268 -38.5153 -38.5153 -38.5150 -38.5150 -1.3425 -1.3425 -1.3424 -1.3424 1.5980 1.5980 1.5982 1.5982 8.0133 8.0133 8.0158 8.0158 8.5721 8.5721 8.5746 8.5746 k = 0.0000 0.0429 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8090 -38.8090 -38.5271 -38.5271 -38.5268 -38.5268 -38.5154 -38.5154 -38.5149 -38.5149 -1.3376 -1.3376 -1.3374 -1.3374 1.5909 1.5909 1.5912 1.5912 7.9550 7.9550 7.9581 7.9581 8.6184 8.6184 8.6215 8.6215 k = 0.0000 0.0571 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8090 -38.8090 -38.5272 -38.5272 -38.5267 -38.5267 -38.5154 -38.5154 -38.5148 -38.5148 -1.3307 -1.3307 -1.3304 -1.3304 1.5811 1.5811 1.5814 1.5814 7.8874 7.8874 7.8909 7.8909 8.6701 8.6701 8.6735 8.6735 k = 0.0000 0.0714 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5272 -38.5272 -38.5266 -38.5266 -38.5155 -38.5155 -38.5147 -38.5147 -1.3218 -1.3218 -1.3215 -1.3215 1.5684 1.5684 1.5689 1.5689 7.8152 7.8152 7.8189 7.8189 8.7227 8.7227 8.7263 8.7263 k = 0.0000 0.0857 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5273 -38.5273 -38.5266 -38.5266 -38.5156 -38.5156 -38.5146 -38.5146 -1.3110 -1.3110 -1.3106 -1.3106 1.5531 1.5531 1.5536 1.5536 7.7413 7.7413 7.7450 7.7450 8.7739 8.7739 8.7775 8.7775 k = 0.0000 0.1000 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5274 -38.5274 -38.5265 -38.5265 -38.5156 -38.5156 -38.5146 -38.5146 -1.2983 -1.2983 -1.2979 -1.2979 1.5349 1.5349 1.5356 1.5356 7.6673 7.6673 7.6710 7.6710 8.8222 8.8222 8.8259 8.8259 k = 0.0000 0.1143 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5275 -38.5275 -38.5265 -38.5265 -38.5157 -38.5157 -38.5145 -38.5145 -1.2837 -1.2837 -1.2832 -1.2832 1.5142 1.5142 1.5149 1.5149 7.5945 7.5945 7.5982 7.5982 8.8671 8.8671 8.8707 8.8707 k = 0.0000 0.1286 0.7478 ( 3134 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8089 -38.8089 -38.5275 -38.5275 -38.5264 -38.5264 -38.5158 -38.5158 -38.5144 -38.5144 -1.2672 -1.2672 -1.2667 -1.2667 1.4908 1.4908 1.4915 1.4915 7.5239 7.5239 7.5276 7.5276 8.9082 8.9082 8.9118 8.9118 k = 0.0000 0.1429 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5276 -38.5276 -38.5264 -38.5264 -38.5158 -38.5158 -38.5143 -38.5143 -1.2489 -1.2489 -1.2483 -1.2483 1.4649 1.4649 1.4657 1.4657 7.4560 7.4560 7.4597 7.4597 8.9452 8.9452 8.9487 8.9487 k = 0.0000 0.1571 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5276 -38.5276 -38.5263 -38.5263 -38.5159 -38.5159 -38.5142 -38.5142 -1.2289 -1.2289 -1.2282 -1.2282 1.4365 1.4365 1.4373 1.4373 7.3915 7.3915 7.3950 7.3950 8.9779 8.9779 8.9813 8.9813 k = 0.0000 0.1714 0.7478 ( 3124 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5277 -38.5277 -38.5263 -38.5263 -38.5159 -38.5159 -38.5141 -38.5141 -1.2071 -1.2071 -1.2063 -1.2063 1.4057 1.4057 1.4066 1.4066 7.3305 7.3305 7.3339 7.3339 9.0061 9.0061 9.0094 9.0094 k = 0.0000 0.1857 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5278 -38.5278 -38.5263 -38.5263 -38.5160 -38.5160 -38.5141 -38.5141 -1.1836 -1.1836 -1.1828 -1.1828 1.3726 1.3726 1.3735 1.3735 7.2734 7.2734 7.2768 7.2768 9.0294 9.0294 9.0325 9.0325 k = 0.0000 0.2000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5278 -38.5278 -38.5262 -38.5262 -38.5161 -38.5161 -38.5140 -38.5140 -1.1586 -1.1586 -1.1577 -1.1577 1.3374 1.3374 1.3383 1.3383 7.2205 7.2205 7.2237 7.2237 9.0472 9.0472 9.0500 9.0500 k = 0.0000 0.2143 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5161 -38.5161 -38.5140 -38.5140 -1.1320 -1.1320 -1.1310 -1.1310 1.3002 1.3002 1.3011 1.3011 7.1717 7.1717 7.1749 7.1749 9.0589 9.0589 9.0615 9.0615 k = 0.0000 0.2286 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5161 -38.5161 -38.5139 -38.5139 -1.1039 -1.1039 -1.1029 -1.1029 1.2611 1.2611 1.2621 1.2621 7.1273 7.1273 7.1303 7.1303 9.0638 9.0638 9.0661 9.0661 k = 0.0000 0.2429 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5261 -38.5261 -38.5162 -38.5162 -38.5138 -38.5138 -1.0745 -1.0745 -1.0734 -1.0734 1.2204 1.2204 1.2214 1.2214 7.0871 7.0871 7.0900 7.0900 9.0613 9.0613 9.0632 9.0632 k = 0.0000 0.2571 0.7478 ( 3124 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8088 -38.8088 -38.5280 -38.5280 -38.5261 -38.5261 -38.5162 -38.5162 -38.5138 -38.5138 -1.0439 -1.0439 -1.0427 -1.0427 1.1782 1.1782 1.1792 1.1792 7.0513 7.0513 7.0539 7.0539 9.0511 9.0511 9.0524 9.0524 k = 0.0000 0.2714 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8088 -38.8088 -38.5281 -38.5281 -38.5261 -38.5261 -38.5163 -38.5163 -38.5137 -38.5137 -1.0122 -1.0122 -1.0109 -1.0109 1.1348 1.1348 1.1358 1.1358 7.0195 7.0195 7.0221 7.0221 9.0330 9.0330 9.0337 9.0337 k = 0.0000 0.2857 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8088 -38.8088 -38.5281 -38.5281 -38.5261 -38.5261 -38.5163 -38.5163 -38.5137 -38.5137 -0.9796 -0.9796 -0.9782 -0.9782 1.0905 1.0905 1.0914 1.0914 6.9919 6.9919 6.9942 6.9942 9.0076 9.0076 9.0076 9.0076 k = 0.0000 0.3000 0.7478 ( 3124 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8088 -38.8088 -38.5281 -38.5281 -38.5260 -38.5260 -38.5163 -38.5163 -38.5136 -38.5136 -0.9462 -0.9462 -0.9447 -0.9447 1.0455 1.0455 1.0463 1.0463 6.9681 6.9681 6.9702 6.9702 8.9750 8.9750 8.9757 8.9757 k = 0.0000 0.3143 0.7478 ( 3120 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8088 -38.8088 -38.5282 -38.5282 -38.5260 -38.5260 -38.5164 -38.5164 -38.5135 -38.5135 -0.9122 -0.9122 -0.9106 -0.9106 1.0001 1.0001 1.0009 1.0009 6.9480 6.9480 6.9499 6.9499 8.9372 8.9372 8.9386 8.9386 k = 0.0000 0.3286 0.7478 ( 3130 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5282 -38.5282 -38.5260 -38.5260 -38.5164 -38.5164 -38.5135 -38.5135 -0.8779 -0.8779 -0.8763 -0.8763 0.9547 0.9547 0.9554 0.9554 6.9313 6.9313 6.9331 6.9331 8.8957 8.8957 8.8978 8.8978 k = 0.0000 0.3429 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5283 -38.5283 -38.5260 -38.5260 -38.5165 -38.5165 -38.5135 -38.5135 -0.8436 -0.8436 -0.8418 -0.8418 0.9096 0.9096 0.9103 0.9103 6.9179 6.9179 6.9194 6.9194 8.8518 8.8518 8.8546 8.8546 k = 0.0000 0.3571 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5283 -38.5283 -38.5260 -38.5260 -38.5165 -38.5165 -38.5135 -38.5135 -0.8095 -0.8095 -0.8077 -0.8077 0.8654 0.8654 0.8660 0.8660 6.9073 6.9073 6.9086 6.9086 8.8072 8.8072 8.8105 8.8105 k = 0.0000 0.3714 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5165 -38.5165 -38.5135 -38.5135 -0.7761 -0.7761 -0.7742 -0.7742 0.8224 0.8224 0.8230 0.8230 6.8993 6.8993 6.9004 6.9004 8.7630 8.7630 8.7669 8.7669 k = 0.0000 0.3857 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5165 -38.5165 -38.5134 -38.5134 -0.7438 -0.7438 -0.7418 -0.7418 0.7812 0.7812 0.7817 0.7817 6.8935 6.8935 6.8944 6.8944 8.7205 8.7205 8.7249 8.7249 k = 0.0000 0.4000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5166 -38.5166 -38.5134 -38.5134 -0.7131 -0.7131 -0.7109 -0.7109 0.7425 0.7425 0.7429 0.7429 6.8895 6.8895 6.8903 6.8903 8.6806 8.6806 8.6854 8.6854 k = 0.0000 0.4143 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5166 -38.5166 -38.5134 -38.5134 -0.6845 -0.6845 -0.6822 -0.6822 0.7068 0.7068 0.7071 0.7071 6.8871 6.8871 6.8877 6.8877 8.6442 8.6442 8.6493 8.6493 k = 0.0000 0.4286 0.7478 ( 3168 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8096 -38.8096 -38.8089 -38.8089 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5134 -38.5134 -0.6587 -0.6587 -0.6564 -0.6564 0.6748 0.6748 0.6751 0.6751 6.8858 6.8858 6.8862 6.8862 8.6120 8.6120 8.6175 8.6175 k = 0.0000 0.4429 0.7478 ( 3160 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5134 -38.5134 -0.6363 -0.6363 -0.6339 -0.6339 0.6473 0.6473 0.6475 0.6475 6.8853 6.8853 6.8855 6.8855 8.5848 8.5848 8.5906 8.5906 k = 0.0000 0.4571 0.7478 ( 3160 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5134 -38.5134 -0.6180 -0.6180 -0.6155 -0.6155 0.6250 0.6250 0.6251 0.6251 6.8852 6.8852 6.8854 6.8854 8.5631 8.5631 8.5691 8.5691 k = 0.0000 0.4714 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.6044 -0.6044 -0.6019 -0.6019 0.6085 0.6085 0.6085 0.6085 6.8854 6.8854 6.8855 6.8855 8.5473 8.5473 8.5534 8.5534 k = 0.0000 0.4857 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5960 -0.5960 -0.5934 -0.5934 0.5983 0.5983 0.5983 0.5983 6.8856 6.8856 6.8856 6.8856 8.5377 8.5377 8.5439 8.5439 k = 0.0000 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5932 -0.5932 -0.5906 -0.5906 0.5949 0.5949 0.5949 0.5949 6.8857 6.8857 6.8857 6.8857 8.5344 8.5344 8.5407 8.5407 k = 0.0000 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5932 -0.5932 -0.5906 -0.5906 0.5949 0.5949 0.5949 0.5949 6.8857 6.8857 6.8857 6.8857 8.5344 8.5344 8.5407 8.5407 k = 0.0143 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5926 -0.5926 -0.5900 -0.5900 0.5953 0.5953 0.5953 0.5953 6.8802 6.8802 6.8802 6.8802 8.5261 8.5261 8.5323 8.5323 k = 0.0286 0.5000 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5906 -0.5906 -0.5880 -0.5880 0.5964 0.5964 0.5964 0.5964 6.8640 6.8640 6.8640 6.8640 8.5015 8.5015 8.5076 8.5076 k = 0.0429 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5874 -0.5874 -0.5848 -0.5848 0.5981 0.5981 0.5982 0.5982 6.8375 6.8375 6.8376 6.8376 8.4614 8.4614 8.4674 8.4674 k = 0.0571 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5830 -0.5830 -0.5804 -0.5804 0.6006 0.6006 0.6006 0.6006 6.8018 6.8018 6.8018 6.8018 8.4073 8.4073 8.4131 8.4131 k = 0.0714 0.5000 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5773 -0.5773 -0.5747 -0.5747 0.6038 0.6038 0.6038 0.6038 6.7577 6.7577 6.7577 6.7577 8.3407 8.3407 8.3464 8.3464 k = 0.0857 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5165 -38.5165 -38.5133 -38.5133 -0.5704 -0.5704 -0.5678 -0.5678 0.6076 0.6076 0.6076 0.6076 6.7065 6.7065 6.7065 6.7065 8.2636 8.2636 8.2690 8.2690 k = 0.1000 0.5000 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5165 -38.5165 -38.5134 -38.5134 -0.5623 -0.5623 -0.5598 -0.5598 0.6119 0.6119 0.6120 0.6120 6.6495 6.6495 6.6495 6.6495 8.1776 8.1776 8.1828 8.1828 k = 0.1143 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5260 -38.5260 -38.5165 -38.5165 -38.5134 -38.5134 -0.5531 -0.5531 -0.5506 -0.5506 0.6168 0.6168 0.6169 0.6169 6.5878 6.5878 6.5878 6.5878 8.0844 8.0844 8.0894 8.0894 k = 0.1286 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5283 -38.5283 -38.5260 -38.5260 -38.5165 -38.5165 -38.5134 -38.5134 -0.5427 -0.5427 -0.5402 -0.5402 0.6222 0.6222 0.6223 0.6223 6.5227 6.5227 6.5227 6.5227 7.9857 7.9857 7.9905 7.9905 k = 0.1429 0.5000 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5283 -38.5283 -38.5260 -38.5260 -38.5165 -38.5165 -38.5135 -38.5135 -0.5313 -0.5313 -0.5289 -0.5289 0.6281 0.6281 0.6282 0.6282 6.4551 6.4551 6.4551 6.4551 7.8827 7.8827 7.8874 7.8874 k = 0.1571 0.5000 0.7478 ( 3128 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5283 -38.5283 -38.5260 -38.5260 -38.5164 -38.5164 -38.5135 -38.5135 -0.5189 -0.5189 -0.5165 -0.5165 0.6343 0.6343 0.6344 0.6344 6.3862 6.3862 6.3862 6.3862 7.7766 7.7766 7.7811 7.7811 k = 0.1714 0.5000 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5282 -38.5282 -38.5260 -38.5260 -38.5164 -38.5164 -38.5136 -38.5136 -0.5056 -0.5056 -0.5032 -0.5032 0.6407 0.6407 0.6409 0.6409 6.3167 6.3167 6.3168 6.3168 7.6685 7.6685 7.6728 7.6728 k = 0.1857 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8088 -38.8088 -38.5282 -38.5282 -38.5261 -38.5261 -38.5164 -38.5164 -38.5136 -38.5136 -0.4914 -0.4914 -0.4891 -0.4891 0.6474 0.6474 0.6476 0.6476 6.2476 6.2476 6.2477 6.2477 7.5592 7.5592 7.5634 7.5634 k = 0.2000 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8089 -38.8089 -38.5282 -38.5282 -38.5261 -38.5261 -38.5164 -38.5164 -38.5137 -38.5137 -0.4765 -0.4765 -0.4741 -0.4741 0.6543 0.6543 0.6544 0.6544 6.1794 6.1794 6.1796 6.1796 7.4495 7.4495 7.4536 7.4536 k = 0.2143 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8089 -38.8089 -38.5281 -38.5281 -38.5261 -38.5261 -38.5164 -38.5164 -38.5137 -38.5137 -0.4608 -0.4608 -0.4585 -0.4585 0.6612 0.6612 0.6614 0.6614 6.1128 6.1128 6.1131 6.1131 7.3401 7.3401 7.3441 7.3441 k = 0.2286 0.5000 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8089 -38.8089 -38.5281 -38.5281 -38.5261 -38.5261 -38.5163 -38.5163 -38.5138 -38.5138 -0.4445 -0.4445 -0.4423 -0.4423 0.6680 0.6680 0.6682 0.6682 6.0485 6.0485 6.0488 6.0488 7.2316 7.2316 7.2353 7.2353 k = 0.2429 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8095 -38.8095 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.4277 -0.4277 -0.4256 -0.4256 0.6748 0.6748 0.6750 0.6750 5.9869 5.9869 5.9872 5.9872 7.1243 7.1243 7.1280 7.1280 k = 0.2571 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.4106 -0.4106 -0.4084 -0.4084 0.6814 0.6814 0.6817 0.6817 5.9284 5.9284 5.9288 5.9288 7.0189 7.0189 7.0224 7.0224 k = 0.2714 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5162 -38.5162 -38.5140 -38.5140 -0.3931 -0.3931 -0.3911 -0.3911 0.6878 0.6878 0.6881 0.6881 5.8735 5.8735 5.8740 5.8740 6.9156 6.9156 6.9190 6.9190 k = 0.2857 0.5000 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5263 -38.5263 -38.5162 -38.5162 -38.5141 -38.5141 -0.3755 -0.3755 -0.3736 -0.3736 0.6938 0.6938 0.6941 0.6941 5.8225 5.8225 5.8230 5.8230 6.8149 6.8149 6.8182 6.8182 k = 0.3000 0.5000 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5141 -38.5141 -0.3580 -0.3580 -0.3561 -0.3561 0.6995 0.6995 0.6998 0.6998 5.7756 5.7756 5.7763 5.7763 6.7170 6.7170 6.7203 6.7203 k = 0.3143 0.5000 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5142 -38.5142 -0.3405 -0.3405 -0.3387 -0.3387 0.7048 0.7048 0.7051 0.7051 5.7333 5.7333 5.7340 5.7340 6.6224 6.6224 6.6255 6.6255 k = 0.3286 0.5000 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5277 -38.5277 -38.5264 -38.5264 -38.5160 -38.5160 -38.5143 -38.5143 -0.3234 -0.3234 -0.3217 -0.3217 0.7096 0.7096 0.7099 0.7099 5.6956 5.6956 5.6964 5.6964 6.5312 6.5312 6.5343 6.5343 k = 0.3429 0.5000 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5276 -38.5276 -38.5264 -38.5264 -38.5160 -38.5160 -38.5144 -38.5144 -0.3067 -0.3067 -0.3051 -0.3051 0.7139 0.7139 0.7142 0.7142 5.6628 5.6628 5.6636 5.6636 6.4439 6.4439 6.4468 6.4468 k = 0.3571 0.5000 0.7478 ( 3136 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5276 -38.5276 -38.5265 -38.5265 -38.5159 -38.5159 -38.5144 -38.5144 -0.2907 -0.2907 -0.2892 -0.2892 0.7177 0.7177 0.7180 0.7180 5.6349 5.6349 5.6358 5.6358 6.3607 6.3607 6.3635 6.3635 k = 0.3714 0.5000 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5265 -38.5265 -38.5159 -38.5159 -38.5145 -38.5145 -0.2755 -0.2755 -0.2741 -0.2741 0.7210 0.7210 0.7213 0.7213 5.6121 5.6121 5.6131 5.6131 6.2819 6.2819 6.2846 6.2846 k = 0.3857 0.5000 0.7478 ( 3140 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5266 -38.5266 -38.5158 -38.5158 -38.5146 -38.5146 -0.2613 -0.2613 -0.2600 -0.2600 0.7238 0.7238 0.7241 0.7241 5.5942 5.5942 5.5953 5.5953 6.2079 6.2079 6.2105 6.2105 k = 0.4000 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5274 -38.5274 -38.5266 -38.5266 -38.5157 -38.5157 -38.5147 -38.5147 -0.2482 -0.2482 -0.2471 -0.2471 0.7262 0.7262 0.7265 0.7265 5.5813 5.5813 5.5824 5.5824 6.1391 6.1391 6.1416 6.1416 k = 0.4143 0.5000 0.7478 ( 3148 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5274 -38.5274 -38.5267 -38.5267 -38.5157 -38.5157 -38.5148 -38.5148 -0.2365 -0.2365 -0.2355 -0.2355 0.7281 0.7281 0.7284 0.7284 5.5731 5.5731 5.5742 5.5742 6.0761 6.0761 6.0783 6.0783 k = 0.4286 0.5000 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5273 -38.5273 -38.5267 -38.5267 -38.5156 -38.5156 -38.5149 -38.5149 -0.2262 -0.2262 -0.2254 -0.2254 0.7296 0.7296 0.7299 0.7299 5.5692 5.5692 5.5703 5.5703 6.0193 6.0193 6.0214 6.0214 k = 0.4429 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5273 -38.5273 -38.5268 -38.5268 -38.5156 -38.5156 -38.5150 -38.5150 -0.2176 -0.2176 -0.2169 -0.2169 0.7308 0.7308 0.7310 0.7310 5.5690 5.5690 5.5700 5.5700 5.9697 5.9697 5.9715 5.9715 k = 0.4571 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8091 -38.8091 -38.5272 -38.5272 -38.5269 -38.5269 -38.5155 -38.5155 -38.5150 -38.5150 -0.2107 -0.2107 -0.2102 -0.2102 0.7317 0.7317 0.7318 0.7318 5.5714 5.5714 5.5724 5.5724 5.9284 5.9284 5.9299 5.9299 k = 0.4714 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8092 -38.8092 -38.5271 -38.5271 -38.5269 -38.5269 -38.5154 -38.5154 -38.5151 -38.5151 -0.2057 -0.2057 -0.2053 -0.2053 0.7323 0.7323 0.7324 0.7324 5.5753 5.5753 5.5760 5.5760 5.8970 5.8970 5.8981 5.8981 k = 0.4857 0.5000 0.7478 ( 3164 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8092 -38.8092 -38.8092 -38.8092 -38.5271 -38.5271 -38.5270 -38.5270 -38.5154 -38.5154 -38.5152 -38.5152 -0.2026 -0.2026 -0.2024 -0.2024 0.7327 0.7327 0.7327 0.7327 5.5787 5.5787 5.5791 5.5791 5.8771 5.8771 5.8777 5.8777 k = 0.5000 0.5000 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8092 -38.8092 -38.5270 -38.5270 -38.5270 -38.5270 -38.5153 -38.5153 -38.5153 -38.5153 -0.2015 -0.2015 -0.2015 -0.2015 0.7328 0.7328 0.7328 0.7328 5.5803 5.5803 5.5803 5.5803 5.8705 5.8705 5.8705 5.8705 k = 0.5000 0.5000 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8092 -38.8092 -38.5270 -38.5270 -38.5270 -38.5270 -38.5153 -38.5153 -38.5153 -38.5153 -0.2015 -0.2015 -0.2015 -0.2015 0.7328 0.7328 0.7328 0.7328 5.5803 5.5803 5.5803 5.5803 5.8705 5.8705 5.8705 5.8705 k = 0.4900 0.4900 0.7478 ( 3160 PWs) bands (ev): -71.8607 -71.8607 -71.8606 -71.8606 -38.8092 -38.8092 -38.8092 -38.8092 -38.5271 -38.5271 -38.5270 -38.5270 -38.5154 -38.5154 -38.5152 -38.5152 -0.2030 -0.2030 -0.2020 -0.2020 0.7319 0.7319 0.7335 0.7335 5.5733 5.5733 5.5848 5.5848 5.8718 5.8718 5.8825 5.8825 k = 0.4800 0.4800 0.7478 ( 3160 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8092 -38.8092 -38.8092 -38.8092 -38.5271 -38.5271 -38.5269 -38.5269 -38.5154 -38.5154 -38.5151 -38.5151 -0.2074 -0.2074 -0.2035 -0.2035 0.7291 0.7291 0.7357 0.7357 5.5554 5.5554 5.5985 5.5985 5.8759 5.8759 5.9156 5.9156 k = 0.4700 0.4700 0.7478 ( 3158 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8092 -38.8092 -38.5272 -38.5272 -38.5269 -38.5269 -38.5155 -38.5155 -38.5150 -38.5150 -0.2147 -0.2147 -0.2062 -0.2062 0.7248 0.7248 0.7393 0.7393 5.5321 5.5321 5.6211 5.6211 5.8827 5.8827 5.9641 5.9641 k = 0.4600 0.4600 0.7478 ( 3158 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5273 -38.5273 -38.5268 -38.5268 -38.5156 -38.5156 -38.5150 -38.5150 -0.2248 -0.2248 -0.2100 -0.2100 0.7190 0.7190 0.7443 0.7443 5.5079 5.5079 5.6525 5.6525 5.8923 5.8923 6.0236 6.0236 k = 0.4500 0.4500 0.7478 ( 3154 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5273 -38.5273 -38.5267 -38.5267 -38.5156 -38.5156 -38.5149 -38.5149 -0.2377 -0.2377 -0.2152 -0.2152 0.7123 0.7123 0.7507 0.7507 5.4852 5.4852 5.6926 5.6926 5.9046 5.9046 6.0915 6.0915 k = 0.4400 0.4400 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5274 -38.5274 -38.5267 -38.5267 -38.5157 -38.5157 -38.5148 -38.5148 -0.2533 -0.2533 -0.2220 -0.2220 0.7049 0.7049 0.7585 0.7585 5.4653 5.4653 5.7409 5.7409 5.9196 5.9196 6.1664 6.1664 k = 0.4300 0.4300 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8091 -38.8091 -38.5274 -38.5274 -38.5266 -38.5266 -38.5157 -38.5157 -38.5147 -38.5147 -0.2713 -0.2713 -0.2306 -0.2306 0.6975 0.6975 0.7677 0.7677 5.4490 5.4490 5.7973 5.7973 5.9374 5.9374 6.2472 6.2472 k = 0.4200 0.4200 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5266 -38.5266 -38.5158 -38.5158 -38.5146 -38.5146 -0.2918 -0.2918 -0.2413 -0.2413 0.6904 0.6904 0.7782 0.7782 5.4368 5.4368 5.8614 5.8614 5.9579 5.9579 6.3335 6.3335 k = 0.4100 0.4100 0.7478 ( 3134 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5265 -38.5265 -38.5158 -38.5158 -38.5145 -38.5145 -0.3145 -0.3145 -0.2542 -0.2542 0.6843 0.6843 0.7901 0.7901 5.4288 5.4288 5.9327 5.9327 5.9811 5.9811 6.4248 6.4248 k = 0.4000 0.4000 0.7478 ( 3130 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5265 -38.5265 -38.5159 -38.5159 -38.5145 -38.5145 -0.3393 -0.3393 -0.2696 -0.2696 0.6796 0.6796 0.8033 0.8033 5.4251 5.4251 6.0067 6.0067 6.0112 6.0112 6.5208 6.5208 k = 0.3900 0.3900 0.7478 ( 3130 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5276 -38.5276 -38.5264 -38.5264 -38.5159 -38.5159 -38.5144 -38.5144 -0.3661 -0.3661 -0.2876 -0.2876 0.6769 0.6769 0.8177 0.8177 5.4259 5.4259 6.0355 6.0355 6.0957 6.0957 6.6211 6.6211 k = 0.3800 0.3800 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5277 -38.5277 -38.5264 -38.5264 -38.5160 -38.5160 -38.5144 -38.5144 -0.3946 -0.3946 -0.3084 -0.3084 0.6764 0.6764 0.8334 0.8334 5.4310 5.4310 6.0668 6.0668 6.1865 6.1865 6.7256 6.7256 k = 0.3700 0.3700 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5277 -38.5277 -38.5264 -38.5264 -38.5160 -38.5160 -38.5143 -38.5143 -0.4246 -0.4246 -0.3320 -0.3320 0.6786 0.6786 0.8503 0.8503 5.4405 5.4405 6.1008 6.1008 6.2829 6.2829 6.8340 6.8340 k = 0.3600 0.3600 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5142 -38.5142 -0.4561 -0.4561 -0.3582 -0.3582 0.6835 0.6835 0.8684 0.8684 5.4544 5.4544 6.1375 6.1375 6.3845 6.3845 6.9461 6.9461 k = 0.3500 0.3500 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8090 -38.8090 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5142 -38.5142 -0.4887 -0.4887 -0.3871 -0.3871 0.6915 0.6915 0.8875 0.8875 5.4725 5.4725 6.1769 6.1769 6.4910 6.4910 7.0616 7.0616 k = 0.3400 0.3400 0.7478 ( 3130 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5141 -38.5141 -0.5224 -0.5224 -0.4183 -0.4183 0.7025 0.7025 0.9077 0.9077 5.4949 5.4949 6.2189 6.2189 6.6018 6.6018 7.1803 7.1803 k = 0.3300 0.3300 0.7478 ( 3132 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5141 -38.5141 -0.5569 -0.5569 -0.4516 -0.4516 0.7164 0.7164 0.9290 0.9290 5.5213 5.5213 6.2636 6.2636 6.7165 6.7165 7.3020 7.3020 k = 0.3200 0.3200 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5162 -38.5162 -38.5140 -38.5140 -0.5921 -0.5921 -0.4869 -0.4869 0.7332 0.7332 0.9512 0.9512 5.5519 5.5519 6.3109 6.3109 6.8345 6.8345 7.4263 7.4263 k = 0.3100 0.3100 0.7478 ( 3134 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5162 -38.5162 -38.5140 -38.5140 -0.6278 -0.6278 -0.5237 -0.5237 0.7528 0.7528 0.9742 0.9742 5.5865 5.5865 6.3608 6.3608 6.9556 6.9556 7.5530 7.5530 k = 0.3000 0.3000 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5162 -38.5162 -38.5140 -38.5140 -0.6637 -0.6637 -0.5618 -0.5618 0.7749 0.7749 0.9981 0.9981 5.6250 5.6250 6.4133 6.4133 7.0790 7.0790 7.6819 7.6819 k = 0.2900 0.2900 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -0.6999 -0.6999 -0.6008 -0.6008 0.7994 0.7994 1.0227 1.0227 5.6673 5.6673 6.4684 6.4684 7.2042 7.2042 7.8125 7.8125 k = 0.2800 0.2800 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -0.7361 -0.7361 -0.6405 -0.6405 0.8262 0.8262 1.0480 1.0480 5.7135 5.7135 6.5261 6.5261 7.3306 7.3306 7.9446 7.9446 k = 0.2700 0.2700 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.7721 -0.7721 -0.6806 -0.6806 0.8549 0.8549 1.0739 1.0739 5.7633 5.7633 6.5863 6.5863 7.4575 7.4575 8.0777 8.0777 k = 0.2600 0.2600 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.8079 -0.8079 -0.7209 -0.7209 0.8855 0.8855 1.1003 1.1003 5.8167 5.8167 6.6490 6.6490 7.5839 7.5839 8.2115 8.2115 k = 0.2500 0.2500 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.8433 -0.8433 -0.7610 -0.7610 0.9177 0.9177 1.1271 1.1271 5.8737 5.8737 6.7142 6.7142 7.7090 7.7090 8.3454 8.3454 k = 0.2400 0.2400 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5163 -38.5163 -38.5139 -38.5139 -0.8781 -0.8781 -0.8009 -0.8009 0.9512 0.9512 1.1542 1.1542 5.9343 5.9343 6.7819 6.7819 7.8314 7.8314 8.4789 8.4789 k = 0.2300 0.2300 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -0.9123 -0.9123 -0.8402 -0.8402 0.9860 0.9860 1.1815 1.1815 5.9982 5.9982 6.8519 6.8519 7.9496 7.9496 8.6113 8.6113 k = 0.2200 0.2200 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -0.9458 -0.9458 -0.8789 -0.8789 1.0217 1.0217 1.2090 1.2090 6.0655 6.0655 6.9242 6.9242 8.0618 8.0618 8.7420 8.7420 k = 0.2100 0.2100 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -0.9785 -0.9785 -0.9167 -0.9167 1.0581 1.0581 1.2364 1.2364 6.1361 6.1361 6.9988 6.9988 8.1657 8.1657 8.8697 8.8697 k = 0.2000 0.2000 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -1.0101 -1.0101 -0.9535 -0.9535 1.0951 1.0951 1.2637 1.2637 6.2099 6.2099 7.0755 7.0755 8.2587 8.2587 8.9936 8.9936 k = 0.1900 0.1900 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5280 -38.5280 -38.5262 -38.5262 -38.5162 -38.5162 -38.5139 -38.5139 -1.0408 -1.0408 -0.9892 -0.9892 1.1325 1.1325 1.2908 1.2908 6.2869 6.2869 7.1543 7.1543 8.3380 8.3380 9.1121 9.1121 k = 0.1800 0.1800 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5162 -38.5162 -38.5140 -38.5140 -1.0703 -1.0703 -1.0236 -1.0236 1.1700 1.1700 1.3176 1.3176 6.3670 6.3670 7.2352 7.2352 8.4007 8.4007 9.2233 9.2233 k = 0.1700 0.1700 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5161 -38.5161 -38.5140 -38.5140 -1.0986 -1.0986 -1.0566 -1.0566 1.2074 1.2074 1.3439 1.3439 6.4501 6.4501 7.3178 7.3178 8.4448 8.4448 9.3247 9.3247 k = 0.1600 0.1600 0.7478 ( 3144 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5279 -38.5279 -38.5262 -38.5262 -38.5161 -38.5161 -38.5140 -38.5140 -1.1256 -1.1256 -1.0882 -1.0882 1.2444 1.2444 1.3696 1.3696 6.5363 6.5363 7.4022 7.4022 8.4696 8.4696 9.4133 9.4133 k = 0.1500 0.1500 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8094 -38.8094 -38.8089 -38.8089 -38.5278 -38.5278 -38.5263 -38.5263 -38.5161 -38.5161 -38.5141 -38.5141 -1.1513 -1.1513 -1.1183 -1.1183 1.2808 1.2808 1.3946 1.3946 6.6253 6.6253 7.4881 7.4881 8.4760 8.4760 9.4852 9.4852 k = 0.1400 0.1400 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8089 -38.8089 -38.5278 -38.5278 -38.5263 -38.5263 -38.5160 -38.5160 -38.5141 -38.5141 -1.1756 -1.1756 -1.1467 -1.1467 1.3165 1.3165 1.4187 1.4187 6.7171 6.7171 7.5752 7.5752 8.4663 8.4663 9.5359 9.5359 k = 0.1300 0.1300 0.7478 ( 3154 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5277 -38.5277 -38.5263 -38.5263 -38.5160 -38.5160 -38.5142 -38.5142 -1.1985 -1.1985 -1.1735 -1.1735 1.3511 1.3511 1.4419 1.4419 6.8117 6.8117 7.6633 7.6633 8.4439 8.4439 9.5611 9.5611 k = 0.1200 0.1200 0.7478 ( 3150 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5277 -38.5277 -38.5264 -38.5264 -38.5160 -38.5160 -38.5143 -38.5143 -1.2199 -1.2199 -1.1985 -1.1985 1.3844 1.3844 1.4639 1.4639 6.9089 6.9089 7.7520 7.7520 8.4123 8.4123 9.5579 9.5579 k = 0.1100 0.1100 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5276 -38.5276 -38.5264 -38.5264 -38.5159 -38.5159 -38.5143 -38.5143 -1.2397 -1.2397 -1.2217 -1.2217 1.4162 1.4162 1.4848 1.4848 7.0086 7.0086 7.8410 7.8410 8.3748 8.3748 9.5262 9.5262 k = 0.1000 0.1000 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5264 -38.5264 -38.5158 -38.5158 -38.5144 -38.5144 -1.2579 -1.2579 -1.2430 -1.2430 1.4462 1.4462 1.5043 1.5043 7.1108 7.1108 7.9295 7.9295 8.3340 8.3340 9.4689 9.4689 k = 0.0900 0.0900 0.7478 ( 3142 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8093 -38.8093 -38.8090 -38.8090 -38.5275 -38.5275 -38.5265 -38.5265 -38.5158 -38.5158 -38.5145 -38.5145 -1.2745 -1.2745 -1.2624 -1.2624 1.4743 1.4743 1.5223 1.5223 7.2151 7.2151 8.0170 8.0170 8.2922 8.2922 9.3907 9.3907 k = 0.0800 0.0800 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5274 -38.5274 -38.5265 -38.5265 -38.5157 -38.5157 -38.5145 -38.5145 -1.2895 -1.2895 -1.2799 -1.2799 1.5000 1.5000 1.5388 1.5388 7.3215 7.3215 8.1025 8.1025 8.2513 8.2513 9.2972 9.2972 k = 0.0700 0.0700 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5274 -38.5274 -38.5266 -38.5266 -38.5156 -38.5156 -38.5146 -38.5146 -1.3027 -1.3027 -1.2954 -1.2954 1.5234 1.5234 1.5536 1.5536 7.4296 7.4296 8.1850 8.1850 8.2126 8.2126 9.1929 9.1929 k = 0.0600 0.0600 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5273 -38.5273 -38.5266 -38.5266 -38.5156 -38.5156 -38.5147 -38.5147 -1.3143 -1.3143 -1.3088 -1.3088 1.5441 1.5441 1.5666 1.5666 7.5390 7.5390 8.1773 8.1773 8.2630 8.2630 9.0820 9.0820 k = 0.0500 0.0500 0.7478 ( 3134 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5272 -38.5272 -38.5267 -38.5267 -38.5155 -38.5155 -38.5147 -38.5147 -1.3241 -1.3241 -1.3203 -1.3203 1.5619 1.5619 1.5778 1.5778 7.6489 7.6489 8.1461 8.1461 8.3349 8.3349 8.9675 8.9675 k = 0.0400 0.0400 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8090 -38.8090 -38.5272 -38.5272 -38.5267 -38.5267 -38.5154 -38.5154 -38.5148 -38.5148 -1.3321 -1.3321 -1.3297 -1.3297 1.5768 1.5768 1.5870 1.5870 7.7581 7.7581 8.1198 8.1198 8.3985 8.3985 8.8527 8.8527 k = 0.0300 0.0300 0.7478 ( 3134 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8090 -38.8090 -38.5271 -38.5271 -38.5268 -38.5268 -38.5154 -38.5154 -38.5149 -38.5149 -1.3384 -1.3384 -1.3370 -1.3370 1.5885 1.5885 1.5943 1.5943 7.8643 7.8643 8.0988 8.0988 8.4517 8.4517 8.7411 8.7411 k = 0.0200 0.0200 0.7478 ( 3138 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5271 -38.5271 -38.5268 -38.5268 -38.5153 -38.5153 -38.5150 -38.5150 -1.3429 -1.3429 -1.3422 -1.3422 1.5969 1.5969 1.5995 1.5995 7.9621 7.9621 8.0836 8.0836 8.4920 8.4920 8.6388 8.6388 k = 0.0100 0.0100 0.7478 ( 3146 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5270 -38.5270 -38.5269 -38.5269 -38.5152 -38.5152 -38.5151 -38.5151 -1.3456 -1.3456 -1.3454 -1.3454 1.6020 1.6020 1.6027 1.6027 8.0393 8.0393 8.0743 8.0743 8.5173 8.5173 8.5587 8.5587 k = 0.0000 0.0000 0.7478 ( 3150 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8091 -38.8091 -38.8091 -38.8091 -38.5270 -38.5270 -38.5270 -38.5270 -38.5151 -38.5151 -38.5151 -38.5151 -1.3465 -1.3465 -1.3465 -1.3465 1.6037 1.6037 1.6037 1.6037 8.0712 8.0712 8.0712 8.0712 8.5259 8.5259 8.5259 8.5259 k = 0.0000 0.5000-0.0000 ( 3112 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5218 -38.5218 -38.5218 -38.5218 -38.5010 -38.5010 -38.5010 -38.5010 -3.1620 -3.1620 -3.1620 -3.1620 1.1812 1.1812 1.1812 1.1812 7.0566 7.0566 7.0566 7.0566 11.8114 11.8114 11.8114 11.8114 k = 0.0000 0.5000 0.0141 ( 3108 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8004 -38.8004 -38.5218 -38.5218 -38.5218 -38.5218 -38.5010 -38.5010 -38.5009 -38.5009 -3.1607 -3.1607 -3.1607 -3.1607 1.1817 1.1817 1.1818 1.1818 7.0577 7.0577 7.0578 7.0578 11.8103 11.8103 11.8105 11.8105 k = 0.0000 0.5000 0.0282 ( 3114 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5217 -38.5217 -38.5011 -38.5011 -38.5009 -38.5009 -3.1569 -3.1569 -3.1569 -3.1569 1.1831 1.1831 1.1834 1.1834 7.0611 7.0611 7.0614 7.0614 11.8069 11.8069 11.8073 11.8073 k = 0.0000 0.5000 0.0423 ( 3106 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5217 -38.5217 -38.5012 -38.5012 -38.5010 -38.5010 -3.1506 -3.1506 -3.1506 -3.1506 1.1856 1.1856 1.1860 1.1860 7.0670 7.0670 7.0674 7.0674 11.8009 11.8009 11.8016 11.8016 k = 0.0000 0.5000 0.0564 ( 3106 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8005 -38.8005 -38.5219 -38.5219 -38.5216 -38.5216 -38.5014 -38.5014 -38.5011 -38.5011 -3.1418 -3.1418 -3.1418 -3.1418 1.1891 1.1891 1.1895 1.1895 7.0751 7.0751 7.0758 7.0758 11.7915 11.7915 11.7924 11.7924 k = 0.0000 0.5000 0.0705 ( 3114 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8006 -38.8006 -38.5219 -38.5219 -38.5216 -38.5216 -38.5017 -38.5017 -38.5012 -38.5012 -3.1305 -3.1305 -3.1305 -3.1305 1.1935 1.1935 1.1941 1.1941 7.0856 7.0856 7.0864 7.0864 11.7771 11.7771 11.7784 11.7784 k = 0.0000 0.5000 0.0847 ( 3114 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8008 -38.8008 -38.8006 -38.8006 -38.5219 -38.5219 -38.5216 -38.5216 -38.5019 -38.5019 -38.5014 -38.5014 -3.1167 -3.1167 -3.1167 -3.1167 1.1988 1.1988 1.1995 1.1995 7.0984 7.0984 7.0993 7.0993 11.7552 11.7552 11.7571 11.7571 k = 0.0000 0.5000 0.0988 ( 3112 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8009 -38.8009 -38.8007 -38.8007 -38.5219 -38.5219 -38.5215 -38.5215 -38.5022 -38.5022 -38.5016 -38.5016 -3.1004 -3.1004 -3.1003 -3.1003 1.2050 1.2050 1.2059 1.2059 7.1134 7.1134 7.1145 7.1145 11.7216 11.7216 11.7241 11.7241 k = 0.0000 0.5000 0.1129 ( 3116 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8010 -38.8010 -38.8008 -38.8008 -38.5220 -38.5220 -38.5214 -38.5214 -38.5025 -38.5025 -38.5018 -38.5018 -3.0816 -3.0816 -3.0815 -3.0815 1.2121 1.2121 1.2131 1.2131 7.1306 7.1306 7.1318 7.1318 11.6687 11.6687 11.6720 11.6720 k = 0.0000 0.5000 0.1270 ( 3116 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8011 -38.8011 -38.8009 -38.8009 -38.5220 -38.5220 -38.5214 -38.5214 -38.5029 -38.5029 -38.5021 -38.5021 -3.0603 -3.0603 -3.0603 -3.0603 1.2200 1.2200 1.2211 1.2211 7.1499 7.1499 7.1513 7.1513 11.5869 11.5869 11.5912 11.5912 k = 0.0000 0.5000 0.1411 ( 3116 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8012 -38.8012 -38.8010 -38.8010 -38.5220 -38.5220 -38.5213 -38.5213 -38.5033 -38.5033 -38.5024 -38.5024 -3.0366 -3.0366 -3.0365 -3.0365 1.2286 1.2286 1.2298 1.2298 7.1712 7.1712 7.1729 7.1729 11.4704 11.4704 11.4754 11.4754 k = 0.0000 0.5000 0.1552 ( 3116 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8014 -38.8014 -38.8011 -38.8011 -38.5220 -38.5220 -38.5212 -38.5212 -38.5037 -38.5037 -38.5027 -38.5027 -3.0104 -3.0104 -3.0103 -3.0103 1.2378 1.2378 1.2391 1.2391 7.1945 7.1945 7.1963 7.1963 11.3237 11.3237 11.3289 11.3289 k = 0.0000 0.5000 0.1693 ( 3114 PWs) bands (ev): -71.8627 -71.8627 -71.8627 -71.8627 -38.8015 -38.8015 -38.8013 -38.8013 -38.5220 -38.5220 -38.5212 -38.5212 -38.5042 -38.5042 -38.5031 -38.5031 -2.9817 -2.9817 -2.9816 -2.9816 1.2476 1.2476 1.2491 1.2491 7.2197 7.2197 7.2217 7.2217 11.1576 11.1576 11.1628 11.1628 k = 0.0000 0.5000 0.1834 ( 3110 PWs) bands (ev): -71.8627 -71.8627 -71.8627 -71.8627 -38.8017 -38.8017 -38.8014 -38.8014 -38.5220 -38.5220 -38.5211 -38.5211 -38.5047 -38.5047 -38.5035 -38.5035 -2.9507 -2.9507 -2.9506 -2.9506 1.2579 1.2579 1.2594 1.2594 7.2465 7.2465 7.2487 7.2487 10.9815 10.9815 10.9865 10.9865 k = 0.0000 0.5000 0.1975 ( 3112 PWs) bands (ev): -71.8626 -71.8626 -71.8626 -71.8626 -38.8019 -38.8019 -38.8016 -38.8016 -38.5220 -38.5220 -38.5210 -38.5210 -38.5052 -38.5052 -38.5039 -38.5039 -2.9172 -2.9172 -2.9171 -2.9171 1.2686 1.2686 1.2702 1.2702 7.2747 7.2747 7.2772 7.2772 10.8014 10.8014 10.8062 10.8062 k = 0.0000 0.5000 0.2116 ( 3112 PWs) bands (ev): -71.8626 -71.8626 -71.8626 -71.8626 -38.8020 -38.8020 -38.8017 -38.8017 -38.5220 -38.5220 -38.5209 -38.5209 -38.5057 -38.5057 -38.5043 -38.5043 -2.8813 -2.8813 -2.8812 -2.8812 1.2795 1.2795 1.2812 1.2812 7.3043 7.3043 7.3069 7.3069 10.6210 10.6210 10.6255 10.6255 k = 0.0000 0.5000 0.2257 ( 3116 PWs) bands (ev): -71.8625 -71.8625 -71.8625 -71.8625 -38.8023 -38.8023 -38.8019 -38.8019 -38.5221 -38.5221 -38.5209 -38.5209 -38.5063 -38.5063 -38.5048 -38.5048 -2.8431 -2.8431 -2.8430 -2.8430 1.2905 1.2905 1.2924 1.2924 7.3348 7.3348 7.3377 7.3377 10.4425 10.4425 10.4467 10.4467 k = 0.0000 0.5000 0.2398 ( 3120 PWs) bands (ev): -71.8625 -71.8625 -71.8625 -71.8625 -38.8025 -38.8025 -38.8021 -38.8021 -38.5221 -38.5221 -38.5208 -38.5208 -38.5069 -38.5069 -38.5052 -38.5052 -2.8025 -2.8025 -2.8024 -2.8024 1.3015 1.3015 1.3035 1.3035 7.3659 7.3659 7.3691 7.3691 10.2676 10.2676 10.2716 10.2716 k = 0.0000 0.5000 0.2540 ( 3128 PWs) bands (ev): -71.8624 -71.8624 -71.8624 -71.8624 -38.8027 -38.8027 -38.8023 -38.8023 -38.5222 -38.5222 -38.5207 -38.5207 -38.5075 -38.5075 -38.5057 -38.5057 -2.7597 -2.7597 -2.7595 -2.7595 1.3124 1.3124 1.3145 1.3145 7.3973 7.3973 7.4007 7.4007 10.0977 10.0977 10.1013 10.1013 k = 0.0000 0.5000 0.2681 ( 3136 PWs) bands (ev): -71.8623 -71.8623 -71.8623 -71.8623 -38.8029 -38.8029 -38.8026 -38.8026 -38.5222 -38.5222 -38.5207 -38.5207 -38.5081 -38.5081 -38.5062 -38.5062 -2.7145 -2.7145 -2.7143 -2.7143 1.3230 1.3230 1.3252 1.3252 7.4282 7.4282 7.4319 7.4319 9.9339 9.9339 9.9372 9.9372 k = 0.0000 0.5000 0.2822 ( 3132 PWs) bands (ev): -71.8623 -71.8623 -71.8623 -71.8623 -38.8032 -38.8032 -38.8028 -38.8028 -38.5223 -38.5223 -38.5206 -38.5206 -38.5087 -38.5087 -38.5066 -38.5066 -2.6671 -2.6671 -2.6669 -2.6669 1.3331 1.3331 1.3354 1.3354 7.4581 7.4581 7.4621 7.4621 9.7776 9.7776 9.7806 9.7806 k = 0.0000 0.5000 0.2963 ( 3136 PWs) bands (ev): -71.8622 -71.8622 -71.8622 -71.8622 -38.8034 -38.8034 -38.8030 -38.8030 -38.5224 -38.5224 -38.5205 -38.5205 -38.5094 -38.5094 -38.5071 -38.5071 -2.6174 -2.6174 -2.6172 -2.6172 1.3426 1.3426 1.3449 1.3449 7.4861 7.4861 7.4904 7.4904 9.6299 9.6299 9.6325 9.6325 k = 0.0000 0.5000 0.3104 ( 3144 PWs) bands (ev): -71.8622 -71.8622 -71.8622 -71.8622 -38.8037 -38.8037 -38.8032 -38.8032 -38.5224 -38.5224 -38.5205 -38.5205 -38.5100 -38.5100 -38.5076 -38.5076 -2.5656 -2.5656 -2.5654 -2.5654 1.3511 1.3511 1.3536 1.3536 7.5109 7.5109 7.5157 7.5157 9.4924 9.4924 9.4947 9.4947 k = 0.0000 0.5000 0.3245 ( 3144 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8039 -38.8039 -38.8035 -38.8035 -38.5225 -38.5225 -38.5204 -38.5204 -38.5106 -38.5106 -38.5081 -38.5081 -2.5116 -2.5116 -2.5113 -2.5113 1.3586 1.3586 1.3611 1.3611 7.5314 7.5314 7.5366 7.5366 9.3668 9.3668 9.3687 9.3687 k = 0.0000 0.5000 0.3386 ( 3136 PWs) bands (ev): -71.8620 -71.8620 -71.8620 -71.8620 -38.8042 -38.8042 -38.8037 -38.8037 -38.5226 -38.5226 -38.5204 -38.5204 -38.5112 -38.5112 -38.5085 -38.5085 -2.4555 -2.4555 -2.4552 -2.4552 1.3649 1.3649 1.3674 1.3674 7.5461 7.5461 7.5516 7.5516 9.2549 9.2549 9.2564 9.2564 k = 0.0000 0.5000 0.3527 ( 3136 PWs) bands (ev): -71.8619 -71.8619 -71.8619 -71.8619 -38.8044 -38.8044 -38.8039 -38.8039 -38.5228 -38.5228 -38.5204 -38.5204 -38.5118 -38.5118 -38.5089 -38.5089 -2.3973 -2.3973 -2.3970 -2.3970 1.3696 1.3696 1.3722 1.3722 7.5531 7.5531 7.5591 7.5591 9.1587 9.1587 9.1597 9.1597 k = 0.0000 0.5000 0.3668 ( 3140 PWs) bands (ev): -71.8619 -71.8619 -71.8619 -71.8619 -38.8047 -38.8047 -38.8042 -38.8042 -38.5229 -38.5229 -38.5203 -38.5203 -38.5125 -38.5125 -38.5094 -38.5094 -2.3372 -2.3372 -2.3368 -2.3368 1.3725 1.3725 1.3752 1.3752 7.5510 7.5510 7.5573 7.5573 9.0800 9.0800 9.0806 9.0806 k = 0.0000 0.5000 0.3809 ( 3136 PWs) bands (ev): -71.8618 -71.8618 -71.8618 -71.8618 -38.8050 -38.8050 -38.8044 -38.8044 -38.5231 -38.5231 -38.5203 -38.5203 -38.5130 -38.5130 -38.5097 -38.5097 -2.2750 -2.2750 -2.2747 -2.2747 1.3735 1.3735 1.3762 1.3762 7.5386 7.5386 7.5451 7.5451 9.0202 9.0202 9.0206 9.0206 k = 0.0000 0.5000 0.3950 ( 3136 PWs) bands (ev): -71.8617 -71.8617 -71.8617 -71.8617 -38.8052 -38.8052 -38.8047 -38.8047 -38.5233 -38.5233 -38.5203 -38.5203 -38.5136 -38.5136 -38.5101 -38.5101 -2.2110 -2.2110 -2.2107 -2.2107 1.3722 1.3722 1.3749 1.3749 7.5153 7.5153 7.5221 7.5221 8.9802 8.9802 8.9803 8.9803 k = 0.0000 0.5000 0.4091 ( 3140 PWs) bands (ev): -71.8617 -71.8617 -71.8617 -71.8617 -38.8055 -38.8055 -38.8049 -38.8049 -38.5235 -38.5235 -38.5204 -38.5204 -38.5141 -38.5141 -38.5105 -38.5105 -2.1452 -2.1452 -2.1448 -2.1448 1.3685 1.3685 1.3712 1.3712 7.4818 7.4818 7.4887 7.4887 8.9596 8.9596 8.9596 8.9596 k = 0.0000 0.5000 0.4233 ( 3148 PWs) bands (ev): -71.8616 -71.8616 -71.8616 -71.8616 -38.8058 -38.8058 -38.8052 -38.8052 -38.5237 -38.5237 -38.5205 -38.5205 -38.5146 -38.5146 -38.5108 -38.5108 -2.0776 -2.0776 -2.0772 -2.0772 1.3620 1.3620 1.3647 1.3647 7.4394 7.4394 7.4462 7.4462 8.9571 8.9571 8.9571 8.9571 k = 0.0000 0.5000 0.4374 ( 3148 PWs) bands (ev): -71.8615 -71.8615 -71.8615 -71.8615 -38.8060 -38.8060 -38.8055 -38.8055 -38.5239 -38.5239 -38.5206 -38.5206 -38.5151 -38.5151 -38.5111 -38.5111 -2.0084 -2.0084 -2.0079 -2.0079 1.3525 1.3525 1.3553 1.3553 7.3903 7.3903 7.3970 7.3970 8.9708 8.9708 8.9709 8.9709 k = 0.0000 0.5000 0.4515 ( 3156 PWs) bands (ev): -71.8615 -71.8615 -71.8615 -71.8615 -38.8063 -38.8063 -38.8057 -38.8057 -38.5242 -38.5242 -38.5208 -38.5208 -38.5155 -38.5155 -38.5114 -38.5114 -1.9376 -1.9376 -1.9371 -1.9371 1.3400 1.3400 1.3427 1.3427 7.3368 7.3368 7.3433 7.3433 8.9985 8.9985 8.9988 8.9988 k = 0.0000 0.5000 0.4656 ( 3148 PWs) bands (ev): -71.8614 -71.8614 -71.8614 -71.8614 -38.8066 -38.8066 -38.8060 -38.8060 -38.5244 -38.5244 -38.5210 -38.5210 -38.5158 -38.5158 -38.5117 -38.5117 -1.8653 -1.8653 -1.8647 -1.8647 1.3241 1.3241 1.3268 1.3268 7.2812 7.2812 7.2874 7.2874 9.0380 9.0380 9.0385 9.0385 k = 0.0000 0.5000 0.4797 ( 3144 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8068 -38.8068 -38.8062 -38.8062 -38.5247 -38.5247 -38.5212 -38.5212 -38.5160 -38.5160 -38.5119 -38.5119 -1.7917 -1.7917 -1.7910 -1.7910 1.3047 1.3047 1.3073 1.3073 7.2256 7.2256 7.2315 7.2315 9.0871 9.0871 9.0879 9.0879 k = 0.0000 0.5000 0.4938 ( 3140 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8070 -38.8070 -38.8064 -38.8064 -38.5250 -38.5250 -38.5215 -38.5215 -38.5162 -38.5162 -38.5121 -38.5121 -1.7168 -1.7168 -1.7161 -1.7161 1.2817 1.2817 1.2843 1.2843 7.1716 7.1716 7.1772 7.1772 9.1440 9.1440 9.1452 9.1452 k = 0.0000 0.5000 0.5079 ( 3140 PWs) bands (ev): -71.8612 -71.8612 -71.8612 -71.8612 -38.8073 -38.8073 -38.8066 -38.8066 -38.5253 -38.5253 -38.5218 -38.5218 -38.5164 -38.5164 -38.5123 -38.5123 -1.6409 -1.6409 -1.6401 -1.6401 1.2550 1.2550 1.2575 1.2575 7.1205 7.1205 7.1257 7.1257 9.2069 9.2069 9.2084 9.2084 k = 0.0000 0.5000 0.5220 ( 3148 PWs) bands (ev): -71.8611 -71.8611 -71.8611 -71.8611 -38.8075 -38.8075 -38.8069 -38.8069 -38.5256 -38.5256 -38.5222 -38.5222 -38.5165 -38.5165 -38.5124 -38.5124 -1.5641 -1.5641 -1.5632 -1.5632 1.2247 1.2247 1.2271 1.2271 7.0732 7.0732 7.0781 7.0781 9.2732 9.2732 9.2754 9.2754 k = 0.0000 0.5000 0.5361 ( 3148 PWs) bands (ev): -71.8611 -71.8611 -71.8611 -71.8611 -38.8078 -38.8078 -38.8071 -38.8071 -38.5259 -38.5259 -38.5226 -38.5226 -38.5166 -38.5166 -38.5126 -38.5126 -1.4865 -1.4865 -1.4856 -1.4856 1.1907 1.1907 1.1930 1.1930 7.0307 7.0307 7.0352 7.0352 9.3380 9.3380 9.3413 9.3413 k = 0.0000 0.5000 0.5502 ( 3156 PWs) bands (ev): -71.8610 -71.8610 -71.8610 -71.8610 -38.8080 -38.8080 -38.8073 -38.8073 -38.5262 -38.5262 -38.5230 -38.5230 -38.5166 -38.5166 -38.5127 -38.5127 -1.4085 -1.4085 -1.4075 -1.4075 1.1532 1.1532 1.1554 1.1554 6.9932 6.9932 6.9973 6.9973 9.3809 9.3809 9.3865 9.3865 k = 0.0000 0.5000 0.5643 ( 3152 PWs) bands (ev): -71.8610 -71.8610 -71.8610 -71.8610 -38.8082 -38.8082 -38.8075 -38.8075 -38.5264 -38.5264 -38.5233 -38.5233 -38.5167 -38.5167 -38.5128 -38.5128 -1.3303 -1.3303 -1.3292 -1.3292 1.1124 1.1124 1.1145 1.1145 6.9611 6.9611 6.9649 6.9649 9.3477 9.3477 9.3538 9.3538 k = 0.0000 0.5000 0.5785 ( 3156 PWs) bands (ev): -71.8609 -71.8609 -71.8609 -71.8609 -38.8084 -38.8084 -38.8077 -38.8077 -38.5267 -38.5267 -38.5237 -38.5237 -38.5167 -38.5167 -38.5129 -38.5129 -1.2522 -1.2522 -1.2510 -1.2510 1.0686 1.0686 1.0705 1.0705 6.9344 6.9344 6.9378 6.9378 9.2609 9.2609 9.2663 9.2663 k = 0.0000 0.5000 0.5926 ( 3160 PWs) bands (ev): -71.8609 -71.8609 -71.8609 -71.8609 -38.8086 -38.8086 -38.8079 -38.8079 -38.5270 -38.5270 -38.5240 -38.5240 -38.5167 -38.5167 -38.5130 -38.5130 -1.1745 -1.1745 -1.1733 -1.1733 1.0221 1.0221 1.0238 1.0238 6.9131 6.9131 6.9161 6.9161 9.1647 9.1647 9.1697 9.1697 k = 0.0000 0.5000 0.6067 ( 3156 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8087 -38.8087 -38.8080 -38.8080 -38.5272 -38.5272 -38.5243 -38.5243 -38.5167 -38.5167 -38.5131 -38.5131 -1.0978 -1.0978 -1.0964 -1.0964 0.9734 0.9734 0.9750 0.9750 6.8968 6.8968 6.8995 6.8995 9.0696 9.0696 9.0746 9.0746 k = 0.0000 0.5000 0.6208 ( 3146 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8089 -38.8089 -38.8082 -38.8082 -38.5274 -38.5274 -38.5246 -38.5246 -38.5167 -38.5167 -38.5131 -38.5131 -1.0226 -1.0226 -1.0211 -1.0211 0.9232 0.9232 0.9246 0.9246 6.8853 6.8853 6.8876 6.8876 8.9788 8.9788 8.9838 8.9838 k = 0.0000 0.5000 0.6349 ( 3150 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8090 -38.8090 -38.8083 -38.8083 -38.5276 -38.5276 -38.5249 -38.5249 -38.5167 -38.5167 -38.5132 -38.5132 -0.9496 -0.9496 -0.9480 -0.9480 0.8722 0.8722 0.8734 0.8734 6.8780 6.8780 6.8799 6.8799 8.8937 8.8937 8.8988 8.8988 k = 0.0000 0.5000 0.6490 ( 3158 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8092 -38.8092 -38.8084 -38.8084 -38.5278 -38.5278 -38.5251 -38.5251 -38.5167 -38.5167 -38.5132 -38.5132 -0.8796 -0.8796 -0.8779 -0.8779 0.8213 0.8213 0.8223 0.8223 6.8743 6.8743 6.8758 6.8758 8.8153 8.8153 8.8206 8.8206 k = 0.0000 0.5000 0.6631 ( 3162 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8093 -38.8093 -38.8085 -38.8085 -38.5280 -38.5280 -38.5254 -38.5254 -38.5167 -38.5167 -38.5133 -38.5133 -0.8138 -0.8138 -0.8119 -0.8119 0.7718 0.7718 0.7726 0.7726 6.8734 6.8734 6.8746 6.8746 8.7448 8.7448 8.7503 8.7503 k = 0.0000 0.5000 0.6772 ( 3154 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8094 -38.8094 -38.8086 -38.8086 -38.5282 -38.5282 -38.5255 -38.5255 -38.5167 -38.5167 -38.5133 -38.5133 -0.7534 -0.7534 -0.7513 -0.7513 0.7249 0.7249 0.7255 0.7255 6.8747 6.8747 6.8755 6.8755 8.6831 8.6831 8.6888 8.6888 k = 0.0000 0.5000 0.6913 ( 3146 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8094 -38.8094 -38.8087 -38.8087 -38.5283 -38.5283 -38.5257 -38.5257 -38.5166 -38.5166 -38.5133 -38.5133 -0.6999 -0.6999 -0.6977 -0.6977 0.6825 0.6825 0.6829 0.6829 6.8773 6.8773 6.8778 6.8778 8.6310 8.6310 8.6369 8.6369 k = 0.0000 0.5000 0.7054 ( 3152 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8095 -38.8095 -38.8087 -38.8087 -38.5284 -38.5284 -38.5258 -38.5258 -38.5166 -38.5166 -38.5133 -38.5133 -0.6554 -0.6554 -0.6530 -0.6530 0.6464 0.6464 0.6466 0.6466 6.8803 6.8803 6.8806 6.8806 8.5894 8.5894 8.5954 8.5954 k = 0.0000 0.5000 0.7195 ( 3152 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8095 -38.8095 -38.8088 -38.8088 -38.5284 -38.5284 -38.5259 -38.5259 -38.5166 -38.5166 -38.5133 -38.5133 -0.6216 -0.6216 -0.6191 -0.6191 0.6185 0.6185 0.6187 0.6187 6.8831 6.8831 6.8832 6.8832 8.5591 8.5591 8.5652 8.5652 k = 0.0000 0.5000 0.7336 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5259 -38.5259 -38.5166 -38.5166 -38.5133 -38.5133 -0.6004 -0.6004 -0.5978 -0.5978 0.6009 0.6009 0.6010 0.6010 6.8850 6.8850 6.8850 6.8850 8.5406 8.5406 8.5468 8.5468 k = 0.0000 0.5000 0.7478 ( 3156 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8096 -38.8096 -38.8088 -38.8088 -38.5285 -38.5285 -38.5260 -38.5260 -38.5166 -38.5166 -38.5133 -38.5133 -0.5932 -0.5932 -0.5906 -0.5906 0.5949 0.5949 0.5949 0.5949 6.8857 6.8857 6.8857 6.8857 8.5344 8.5344 8.5407 8.5407 k = 0.5000 0.5000-0.0000 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0838 -2.0838 -2.0838 -2.0838 -1.0578 -1.0578 -1.0578 -1.0578 10.7918 10.7918 10.7918 10.7918 10.9184 10.9184 10.9184 10.9184 k = 0.5000 0.5000 0.0141 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5005 -38.5005 -38.5005 -38.5005 -2.0827 -2.0827 -2.0827 -2.0827 -1.0567 -1.0567 -1.0567 -1.0567 10.7875 10.7875 10.7875 10.7875 10.9152 10.9152 10.9152 10.9152 k = 0.5000 0.5000 0.0282 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5006 -38.5006 -38.5006 -38.5006 -2.0792 -2.0792 -2.0792 -2.0792 -1.0535 -1.0535 -1.0535 -1.0535 10.7746 10.7746 10.7746 10.7746 10.9057 10.9057 10.9057 10.9057 k = 0.5000 0.5000 0.0423 ( 3132 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8007 -38.8007 -38.5223 -38.5223 -38.5223 -38.5223 -38.5007 -38.5007 -38.5007 -38.5007 -2.0733 -2.0733 -2.0733 -2.0733 -1.0482 -1.0482 -1.0482 -1.0482 10.7531 10.7531 10.7531 10.7531 10.8896 10.8896 10.8896 10.8896 k = 0.5000 0.5000 0.0564 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8007 -38.8007 -38.5222 -38.5222 -38.5222 -38.5222 -38.5008 -38.5008 -38.5008 -38.5008 -2.0652 -2.0652 -2.0652 -2.0652 -1.0407 -1.0407 -1.0407 -1.0407 10.7229 10.7229 10.7229 10.7229 10.8669 10.8669 10.8669 10.8669 k = 0.5000 0.5000 0.0705 ( 3116 PWs) bands (ev): -71.8630 -71.8630 -71.8630 -71.8630 -38.8007 -38.8007 -38.8007 -38.8007 -38.5222 -38.5222 -38.5222 -38.5222 -38.5010 -38.5010 -38.5010 -38.5010 -2.0547 -2.0547 -2.0547 -2.0547 -1.0311 -1.0311 -1.0311 -1.0311 10.6839 10.6839 10.6839 10.6839 10.8373 10.8373 10.8373 10.8373 k = 0.5000 0.5000 0.0847 ( 3116 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8008 -38.8008 -38.8008 -38.8008 -38.5222 -38.5222 -38.5222 -38.5222 -38.5012 -38.5012 -38.5012 -38.5012 -2.0420 -2.0420 -2.0420 -2.0420 -1.0194 -1.0194 -1.0194 -1.0194 10.6360 10.6360 10.6360 10.6360 10.8004 10.8004 10.8004 10.8004 k = 0.5000 0.5000 0.0988 ( 3108 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8009 -38.8009 -38.8009 -38.8009 -38.5221 -38.5221 -38.5221 -38.5221 -38.5015 -38.5015 -38.5015 -38.5015 -2.0269 -2.0269 -2.0269 -2.0269 -1.0056 -1.0056 -1.0056 -1.0056 10.5793 10.5793 10.5793 10.5793 10.7560 10.7560 10.7560 10.7560 k = 0.5000 0.5000 0.1129 ( 3112 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8010 -38.8010 -38.8010 -38.8010 -38.5221 -38.5221 -38.5221 -38.5221 -38.5018 -38.5018 -38.5018 -38.5018 -2.0096 -2.0096 -2.0096 -2.0096 -0.9897 -0.9897 -0.9897 -0.9897 10.5136 10.5136 10.5136 10.5136 10.7037 10.7037 10.7037 10.7037 k = 0.5000 0.5000 0.1270 ( 3112 PWs) bands (ev): -71.8629 -71.8629 -71.8629 -71.8629 -38.8011 -38.8011 -38.8011 -38.8011 -38.5221 -38.5221 -38.5221 -38.5221 -38.5021 -38.5021 -38.5021 -38.5021 -1.9901 -1.9901 -1.9901 -1.9901 -0.9718 -0.9718 -0.9718 -0.9718 10.4391 10.4391 10.4391 10.4391 10.6433 10.6433 10.6433 10.6433 k = 0.5000 0.5000 0.1411 ( 3104 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8012 -38.8012 -38.8012 -38.8012 -38.5220 -38.5220 -38.5220 -38.5220 -38.5024 -38.5024 -38.5024 -38.5024 -1.9683 -1.9683 -1.9683 -1.9683 -0.9517 -0.9517 -0.9517 -0.9517 10.3560 10.3560 10.3560 10.3560 10.5745 10.5745 10.5745 10.5745 k = 0.5000 0.5000 0.1552 ( 3100 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8013 -38.8013 -38.8013 -38.8013 -38.5220 -38.5220 -38.5220 -38.5220 -38.5028 -38.5028 -38.5028 -38.5028 -1.9443 -1.9443 -1.9443 -1.9443 -0.9297 -0.9297 -0.9297 -0.9297 10.2644 10.2644 10.2644 10.2644 10.4972 10.4972 10.4972 10.4972 k = 0.5000 0.5000 0.1693 ( 3100 PWs) bands (ev): -71.8627 -71.8627 -71.8627 -71.8627 -38.8015 -38.8015 -38.8015 -38.8015 -38.5220 -38.5220 -38.5220 -38.5220 -38.5032 -38.5032 -38.5032 -38.5032 -1.9181 -1.9181 -1.9181 -1.9181 -0.9056 -0.9056 -0.9056 -0.9056 10.1647 10.1647 10.1647 10.1647 10.4113 10.4113 10.4113 10.4113 k = 0.5000 0.5000 0.1834 ( 3116 PWs) bands (ev): -71.8627 -71.8627 -71.8627 -71.8627 -38.8017 -38.8017 -38.8017 -38.8017 -38.5220 -38.5220 -38.5220 -38.5220 -38.5037 -38.5037 -38.5037 -38.5037 -1.8898 -1.8898 -1.8898 -1.8898 -0.8795 -0.8795 -0.8795 -0.8795 10.0574 10.0574 10.0574 10.0574 10.3170 10.3170 10.3170 10.3170 k = 0.5000 0.5000 0.1975 ( 3116 PWs) bands (ev): -71.8626 -71.8626 -71.8626 -71.8626 -38.8018 -38.8018 -38.8018 -38.8018 -38.5220 -38.5220 -38.5220 -38.5220 -38.5041 -38.5041 -38.5041 -38.5041 -1.8594 -1.8594 -1.8594 -1.8594 -0.8515 -0.8515 -0.8515 -0.8515 9.9428 9.9428 9.9428 9.9428 10.2145 10.2145 10.2145 10.2145 k = 0.5000 0.5000 0.2116 ( 3124 PWs) bands (ev): -71.8626 -71.8626 -71.8626 -71.8626 -38.8020 -38.8020 -38.8020 -38.8020 -38.5219 -38.5219 -38.5219 -38.5219 -38.5046 -38.5046 -38.5046 -38.5046 -1.8270 -1.8270 -1.8270 -1.8270 -0.8215 -0.8215 -0.8215 -0.8215 9.8217 9.8217 9.8217 9.8217 10.1043 10.1043 10.1043 10.1043 k = 0.5000 0.5000 0.2257 ( 3124 PWs) bands (ev): -71.8625 -71.8625 -71.8625 -71.8625 -38.8022 -38.8022 -38.8022 -38.8022 -38.5219 -38.5219 -38.5219 -38.5219 -38.5051 -38.5051 -38.5051 -38.5051 -1.7924 -1.7924 -1.7924 -1.7924 -0.7896 -0.7896 -0.7896 -0.7896 9.6946 9.6946 9.6946 9.6946 9.9867 9.9867 9.9867 9.9867 k = 0.5000 0.5000 0.2398 ( 3124 PWs) bands (ev): -71.8625 -71.8625 -71.8625 -71.8625 -38.8024 -38.8024 -38.8024 -38.8024 -38.5219 -38.5219 -38.5219 -38.5219 -38.5057 -38.5057 -38.5057 -38.5057 -1.7560 -1.7560 -1.7560 -1.7560 -0.7559 -0.7559 -0.7559 -0.7559 9.5621 9.5621 9.5621 9.5621 9.8624 9.8624 9.8624 9.8624 k = 0.5000 0.5000 0.2540 ( 3124 PWs) bands (ev): -71.8624 -71.8624 -71.8624 -71.8624 -38.8026 -38.8026 -38.8026 -38.8026 -38.5219 -38.5219 -38.5219 -38.5219 -38.5062 -38.5062 -38.5062 -38.5062 -1.7176 -1.7176 -1.7176 -1.7176 -0.7203 -0.7203 -0.7203 -0.7203 9.4249 9.4249 9.4249 9.4249 9.7322 9.7322 9.7322 9.7322 k = 0.5000 0.5000 0.2681 ( 3116 PWs) bands (ev): -71.8623 -71.8623 -71.8623 -71.8623 -38.8028 -38.8028 -38.8028 -38.8028 -38.5218 -38.5218 -38.5218 -38.5218 -38.5067 -38.5067 -38.5067 -38.5067 -1.6773 -1.6773 -1.6773 -1.6773 -0.6829 -0.6829 -0.6829 -0.6829 9.2838 9.2838 9.2838 9.2838 9.5966 9.5966 9.5966 9.5966 k = 0.5000 0.5000 0.2822 ( 3116 PWs) bands (ev): -71.8623 -71.8623 -71.8623 -71.8623 -38.8030 -38.8030 -38.8030 -38.8030 -38.5218 -38.5218 -38.5218 -38.5218 -38.5072 -38.5072 -38.5072 -38.5072 -1.6352 -1.6352 -1.6352 -1.6352 -0.6439 -0.6439 -0.6439 -0.6439 9.1393 9.1393 9.1393 9.1393 9.4565 9.4565 9.4565 9.4565 k = 0.5000 0.5000 0.2963 ( 3108 PWs) bands (ev): -71.8622 -71.8622 -71.8622 -71.8622 -38.8032 -38.8032 -38.8032 -38.8032 -38.5218 -38.5218 -38.5218 -38.5218 -38.5078 -38.5078 -38.5078 -38.5078 -1.5914 -1.5914 -1.5914 -1.5914 -0.6031 -0.6031 -0.6031 -0.6031 8.9920 8.9920 8.9920 8.9920 9.3127 9.3127 9.3127 9.3127 k = 0.5000 0.5000 0.3104 ( 3128 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8035 -38.8035 -38.8035 -38.8035 -38.5219 -38.5219 -38.5219 -38.5219 -38.5084 -38.5084 -38.5084 -38.5084 -1.5459 -1.5459 -1.5459 -1.5459 -0.5607 -0.5607 -0.5607 -0.5607 8.8425 8.8425 8.8425 8.8425 9.1657 9.1657 9.1657 9.1657 k = 0.5000 0.5000 0.3245 ( 3136 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8037 -38.8037 -38.8037 -38.8037 -38.5219 -38.5219 -38.5219 -38.5219 -38.5089 -38.5089 -38.5089 -38.5089 -1.4989 -1.4989 -1.4989 -1.4989 -0.5168 -0.5168 -0.5168 -0.5168 8.6915 8.6915 8.6915 8.6915 9.0165 9.0165 9.0165 9.0165 k = 0.5000 0.5000 0.3386 ( 3144 PWs) bands (ev): -71.8620 -71.8620 -71.8620 -71.8620 -38.8040 -38.8040 -38.8040 -38.8040 -38.5219 -38.5219 -38.5219 -38.5219 -38.5095 -38.5095 -38.5095 -38.5095 -1.4503 -1.4503 -1.4503 -1.4503 -0.4715 -0.4715 -0.4715 -0.4715 8.5395 8.5395 8.5395 8.5395 8.8655 8.8655 8.8655 8.8655 k = 0.5000 0.5000 0.3527 ( 3132 PWs) bands (ev): -71.8619 -71.8619 -71.8619 -71.8619 -38.8042 -38.8042 -38.8042 -38.8042 -38.5220 -38.5220 -38.5220 -38.5220 -38.5100 -38.5100 -38.5100 -38.5100 -1.4004 -1.4004 -1.4004 -1.4004 -0.4247 -0.4247 -0.4247 -0.4247 8.3871 8.3871 8.3871 8.3871 8.7136 8.7136 8.7136 8.7136 k = 0.5000 0.5000 0.3668 ( 3132 PWs) bands (ev): -71.8619 -71.8619 -71.8619 -71.8619 -38.8045 -38.8045 -38.8045 -38.8045 -38.5220 -38.5220 -38.5220 -38.5220 -38.5105 -38.5105 -38.5105 -38.5105 -1.3491 -1.3491 -1.3491 -1.3491 -0.3766 -0.3766 -0.3766 -0.3766 8.2347 8.2347 8.2347 8.2347 8.5611 8.5611 8.5611 8.5611 k = 0.5000 0.5000 0.3809 ( 3116 PWs) bands (ev): -71.8618 -71.8618 -71.8618 -71.8618 -38.8047 -38.8047 -38.8047 -38.8047 -38.5221 -38.5221 -38.5221 -38.5221 -38.5110 -38.5110 -38.5110 -38.5110 -1.2967 -1.2967 -1.2967 -1.2967 -0.3273 -0.3273 -0.3273 -0.3273 8.0828 8.0828 8.0828 8.0828 8.4088 8.4088 8.4088 8.4088 k = 0.5000 0.5000 0.3950 ( 3124 PWs) bands (ev): -71.8617 -71.8617 -71.8617 -71.8617 -38.8050 -38.8050 -38.8050 -38.8050 -38.5222 -38.5222 -38.5222 -38.5222 -38.5115 -38.5115 -38.5115 -38.5115 -1.2432 -1.2432 -1.2432 -1.2432 -0.2769 -0.2769 -0.2769 -0.2769 7.9317 7.9317 7.9317 7.9317 8.2571 8.2571 8.2571 8.2571 k = 0.5000 0.5000 0.4091 ( 3132 PWs) bands (ev): -71.8617 -71.8617 -71.8617 -71.8617 -38.8052 -38.8052 -38.8052 -38.8052 -38.5223 -38.5223 -38.5223 -38.5223 -38.5119 -38.5119 -38.5119 -38.5119 -1.1889 -1.1889 -1.1889 -1.1889 -0.2256 -0.2256 -0.2256 -0.2256 7.7819 7.7819 7.7819 7.7819 8.1064 8.1064 8.1064 8.1064 k = 0.5000 0.5000 0.4233 ( 3132 PWs) bands (ev): -71.8616 -71.8616 -71.8616 -71.8616 -38.8055 -38.8055 -38.8055 -38.8055 -38.5225 -38.5225 -38.5225 -38.5225 -38.5123 -38.5123 -38.5123 -38.5123 -1.1337 -1.1337 -1.1337 -1.1337 -0.1734 -0.1734 -0.1734 -0.1734 7.6339 7.6339 7.6339 7.6339 7.9572 7.9572 7.9572 7.9572 k = 0.5000 0.5000 0.4374 ( 3132 PWs) bands (ev): -71.8615 -71.8615 -71.8615 -71.8615 -38.8057 -38.8057 -38.8057 -38.8057 -38.5226 -38.5226 -38.5226 -38.5226 -38.5127 -38.5127 -38.5127 -38.5127 -1.0780 -1.0780 -1.0780 -1.0780 -0.1205 -0.1205 -0.1205 -0.1205 7.4881 7.4881 7.4881 7.4881 7.8101 7.8101 7.8101 7.8101 k = 0.5000 0.5000 0.4515 ( 3132 PWs) bands (ev): -71.8614 -71.8614 -71.8614 -71.8614 -38.8060 -38.8060 -38.8060 -38.8060 -38.5228 -38.5228 -38.5228 -38.5228 -38.5131 -38.5131 -38.5131 -38.5131 -1.0218 -1.0218 -1.0218 -1.0218 -0.0670 -0.0670 -0.0670 -0.0670 7.3447 7.3447 7.3447 7.3447 7.6653 7.6653 7.6653 7.6653 k = 0.5000 0.5000 0.4656 ( 3140 PWs) bands (ev): -71.8614 -71.8614 -71.8614 -71.8614 -38.8063 -38.8063 -38.8063 -38.8063 -38.5230 -38.5230 -38.5230 -38.5230 -38.5134 -38.5134 -38.5134 -38.5134 -0.9653 -0.9653 -0.9653 -0.9653 -0.0132 -0.0132 -0.0132 -0.0132 7.2042 7.2042 7.2042 7.2042 7.5233 7.5233 7.5233 7.5233 k = 0.5000 0.5000 0.4797 ( 3124 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8065 -38.8065 -38.8065 -38.8065 -38.5232 -38.5232 -38.5232 -38.5232 -38.5137 -38.5137 -38.5137 -38.5137 -0.9088 -0.9088 -0.9088 -0.9088 0.0408 0.0408 0.0408 0.0408 7.0671 7.0671 7.0671 7.0671 7.3845 7.3845 7.3845 7.3845 k = 0.5000 0.5000 0.4938 ( 3124 PWs) bands (ev): -71.8612 -71.8612 -71.8612 -71.8612 -38.8067 -38.8067 -38.8067 -38.8067 -38.5235 -38.5235 -38.5235 -38.5235 -38.5139 -38.5139 -38.5139 -38.5139 -0.8525 -0.8525 -0.8525 -0.8525 0.0948 0.0948 0.0948 0.0948 6.9335 6.9335 6.9335 6.9335 7.2492 7.2492 7.2492 7.2492 k = 0.5000 0.5000 0.5079 ( 3132 PWs) bands (ev): -71.8612 -71.8612 -71.8612 -71.8612 -38.8070 -38.8070 -38.8070 -38.8070 -38.5238 -38.5238 -38.5238 -38.5238 -38.5141 -38.5141 -38.5141 -38.5141 -0.7966 -0.7966 -0.7966 -0.7966 0.1485 0.1485 0.1485 0.1485 6.8038 6.8038 6.8038 6.8038 7.1178 7.1178 7.1178 7.1178 k = 0.5000 0.5000 0.5220 ( 3132 PWs) bands (ev): -71.8611 -71.8611 -71.8611 -71.8611 -38.8072 -38.8072 -38.8072 -38.8072 -38.5240 -38.5240 -38.5240 -38.5240 -38.5143 -38.5143 -38.5143 -38.5143 -0.7414 -0.7414 -0.7414 -0.7414 0.2018 0.2018 0.2018 0.2018 6.6786 6.6786 6.6786 6.6786 6.9908 6.9908 6.9908 6.9908 k = 0.5000 0.5000 0.5361 ( 3140 PWs) bands (ev): -71.8611 -71.8611 -71.8611 -71.8611 -38.8074 -38.8074 -38.8074 -38.8074 -38.5243 -38.5243 -38.5243 -38.5243 -38.5145 -38.5145 -38.5145 -38.5145 -0.6871 -0.6871 -0.6871 -0.6871 0.2544 0.2544 0.2544 0.2544 6.5580 6.5580 6.5580 6.5580 6.8685 6.8685 6.8685 6.8685 k = 0.5000 0.5000 0.5502 ( 3140 PWs) bands (ev): -71.8610 -71.8610 -71.8610 -71.8610 -38.8076 -38.8076 -38.8076 -38.8076 -38.5246 -38.5246 -38.5246 -38.5246 -38.5146 -38.5146 -38.5146 -38.5146 -0.6340 -0.6340 -0.6340 -0.6340 0.3059 0.3059 0.3059 0.3059 6.4426 6.4426 6.4426 6.4426 6.7513 6.7513 6.7513 6.7513 k = 0.5000 0.5000 0.5643 ( 3140 PWs) bands (ev): -71.8610 -71.8610 -71.8610 -71.8610 -38.8078 -38.8078 -38.8078 -38.8078 -38.5249 -38.5249 -38.5249 -38.5249 -38.5148 -38.5148 -38.5148 -38.5148 -0.5824 -0.5824 -0.5824 -0.5824 0.3561 0.3561 0.3561 0.3561 6.3328 6.3328 6.3328 6.3328 6.6395 6.6395 6.6395 6.6395 k = 0.5000 0.5000 0.5785 ( 3164 PWs) bands (ev): -71.8609 -71.8609 -71.8609 -71.8609 -38.8081 -38.8081 -38.8081 -38.8081 -38.5252 -38.5252 -38.5252 -38.5252 -38.5149 -38.5149 -38.5149 -38.5149 -0.5328 -0.5328 -0.5328 -0.5328 0.4046 0.4046 0.4046 0.4046 6.2287 6.2287 6.2287 6.2287 6.5337 6.5337 6.5337 6.5337 k = 0.5000 0.5000 0.5926 ( 3164 PWs) bands (ev): -71.8609 -71.8609 -71.8609 -71.8609 -38.8082 -38.8082 -38.8082 -38.8082 -38.5255 -38.5255 -38.5255 -38.5255 -38.5150 -38.5150 -38.5150 -38.5150 -0.4853 -0.4853 -0.4853 -0.4853 0.4512 0.4512 0.4512 0.4512 6.1311 6.1311 6.1311 6.1311 6.4342 6.4342 6.4342 6.4342 k = 0.5000 0.5000 0.6067 ( 3152 PWs) bands (ev): -71.8609 -71.8609 -71.8609 -71.8609 -38.8084 -38.8084 -38.8084 -38.8084 -38.5257 -38.5257 -38.5257 -38.5257 -38.5150 -38.5150 -38.5150 -38.5150 -0.4403 -0.4403 -0.4403 -0.4403 0.4954 0.4954 0.4954 0.4954 6.0401 6.0401 6.0401 6.0401 6.3414 6.3414 6.3414 6.3414 k = 0.5000 0.5000 0.6208 ( 3152 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8085 -38.8085 -38.8085 -38.8085 -38.5259 -38.5259 -38.5259 -38.5259 -38.5151 -38.5151 -38.5151 -38.5151 -0.3982 -0.3982 -0.3982 -0.3982 0.5370 0.5370 0.5370 0.5370 5.9563 5.9563 5.9563 5.9563 6.2558 6.2558 6.2558 6.2558 k = 0.5000 0.5000 0.6349 ( 3152 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8087 -38.8087 -38.8087 -38.8087 -38.5261 -38.5261 -38.5261 -38.5261 -38.5151 -38.5151 -38.5151 -38.5151 -0.3593 -0.3593 -0.3593 -0.3593 0.5754 0.5754 0.5754 0.5754 5.8800 5.8800 5.8800 5.8800 6.1778 6.1778 6.1778 6.1778 k = 0.5000 0.5000 0.6490 ( 3152 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8088 -38.8088 -38.8088 -38.8088 -38.5263 -38.5263 -38.5263 -38.5263 -38.5152 -38.5152 -38.5152 -38.5152 -0.3240 -0.3240 -0.3240 -0.3240 0.6105 0.6105 0.6105 0.6105 5.8115 5.8115 5.8115 5.8115 6.1078 6.1078 6.1078 6.1078 k = 0.5000 0.5000 0.6631 ( 3152 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8089 -38.8089 -38.8089 -38.8089 -38.5265 -38.5265 -38.5265 -38.5265 -38.5152 -38.5152 -38.5152 -38.5152 -0.2926 -0.2926 -0.2926 -0.2926 0.6417 0.6417 0.6417 0.6417 5.7514 5.7514 5.7514 5.7514 6.0461 6.0461 6.0461 6.0461 k = 0.5000 0.5000 0.6772 ( 3152 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8090 -38.8090 -38.8090 -38.8090 -38.5267 -38.5267 -38.5267 -38.5267 -38.5152 -38.5152 -38.5152 -38.5152 -0.2654 -0.2654 -0.2654 -0.2654 0.6688 0.6688 0.6688 0.6688 5.6998 5.6998 5.6998 5.6998 5.9932 5.9932 5.9932 5.9932 k = 0.5000 0.5000 0.6913 ( 3144 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8090 -38.8090 -38.8090 -38.8090 -38.5268 -38.5268 -38.5268 -38.5268 -38.5152 -38.5152 -38.5152 -38.5152 -0.2428 -0.2428 -0.2428 -0.2428 0.6914 0.6914 0.6914 0.6914 5.6572 5.6572 5.6572 5.6572 5.9495 5.9495 5.9495 5.9495 k = 0.5000 0.5000 0.7054 ( 3160 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8091 -38.8091 -38.8091 -38.8091 -38.5269 -38.5269 -38.5269 -38.5269 -38.5153 -38.5153 -38.5153 -38.5153 -0.2249 -0.2249 -0.2249 -0.2249 0.7093 0.7093 0.7093 0.7093 5.6237 5.6237 5.6237 5.6237 5.9151 5.9151 5.9151 5.9151 k = 0.5000 0.5000 0.7195 ( 3172 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8092 -38.8092 -38.8092 -38.8092 -38.5270 -38.5270 -38.5270 -38.5270 -38.5153 -38.5153 -38.5153 -38.5153 -0.2120 -0.2120 -0.2120 -0.2120 0.7223 0.7223 0.7223 0.7223 5.5996 5.5996 5.5996 5.5996 5.8903 5.8903 5.8903 5.8903 k = 0.5000 0.5000 0.7336 ( 3168 PWs) bands (ev): -71.8607 -71.8607 -71.8607 -71.8607 -38.8092 -38.8092 -38.8092 -38.8092 -38.5270 -38.5270 -38.5270 -38.5270 -38.5153 -38.5153 -38.5153 -38.5153 -0.2041 -0.2041 -0.2041 -0.2041 0.7302 0.7302 0.7302 0.7302 5.5851 5.5851 5.5851 5.5851 5.8754 5.8754 5.8754 5.8754 k = 0.5000 0.5000 0.7478 ( 3152 PWs) bands (ev): -71.8606 -71.8606 -71.8606 -71.8606 -38.8092 -38.8092 -38.8092 -38.8092 -38.5270 -38.5270 -38.5270 -38.5270 -38.5153 -38.5153 -38.5153 -38.5153 -0.2015 -0.2015 -0.2015 -0.2015 0.7328 0.7328 0.7328 0.7328 5.5803 5.5803 5.5803 5.5803 5.8705 5.8705 5.8705 5.8705 Writing output data file MgH2.save init_run : 0.56s CPU 0.69s WALL ( 1 calls) electrons : 55.25s CPU 56.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.24s CPU 56.51s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 408 calls) cegterg : 50.63s CPU 51.51s WALL ( 418 calls) Called by sum_band: Called by *egterg: h_psi : 26.94s CPU 28.02s WALL ( 6200 calls) s_psi : 0.33s CPU 0.34s WALL ( 6200 calls) g_psi : 0.08s CPU 0.09s WALL ( 5374 calls) cdiaghg : 22.80s CPU 22.79s WALL ( 5782 calls) cegterg:over : 1.68s CPU 1.74s WALL ( 5374 calls) cegterg:upda : 1.34s CPU 1.29s WALL ( 5374 calls) cegterg:last : 0.67s CPU 0.66s WALL ( 940 calls) cdiaghg:chol : 1.05s CPU 1.15s WALL ( 5782 calls) cdiaghg:inve : 0.60s CPU 0.64s WALL ( 5782 calls) cdiaghg:para : 1.10s CPU 1.29s WALL ( 11564 calls) Called by h_psi: h_psi:vloc : 25.88s CPU 26.93s WALL ( 6200 calls) h_psi:vnl : 1.02s CPU 1.05s WALL ( 6200 calls) add_vuspsi : 0.42s CPU 0.41s WALL ( 6200 calls) General routines calbec : 0.59s CPU 0.63s WALL ( 6200 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.50s CPU 25.54s WALL ( 410552 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.14s WALL ( 816 calls) Parallel routines fft_scatter : 9.99s CPU 10.64s WALL ( 410575 calls) PWSCF : 1m 6.42s CPU 1m19.43s WALL This run was terminated on: 18:57:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=