Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 1:52 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: ./CuBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 28 22 6 1166 854 132 Max 29 23 7 1172 877 139 Sum 1015 823 241 42105 31215 4939 bravais-lattice index = 14 lattice parameter (alat) = 7.7403 a.u. unit-cell volume = 653.0122 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.740318 celldm(2)= 1.000000 celldm(3)= 1.625977 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.625977 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615015 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8129883 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8129883 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0064150 -0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0128300 -0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0256600 -0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0449050 -0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0513200 -0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0705650 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0833950 -0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0898100 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.1026400 -0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.1090551 -0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.1218851 -0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.1411301 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.1475451 -0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 0.1667901 -0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.1796201 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.1860351 -0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.1988651 -0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.2052801 -0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.2181101 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.2373551 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.2437701 -0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.2630151 -0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.2758451 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.2822601 -0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.2997780 -0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.3108809 -0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.3219838 -0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.3330867 -0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.3441896 -0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.3552925 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.3663954 -0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.3774983 -0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.3886011 -0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.3997040 -0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.4108069 -0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.4219098 -0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.4441156 -0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.4552185 -0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.4663214 -0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.4774243 -0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.4885271 -0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.4996300 -0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.5107329 -0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.5218358 -0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.5329387 -0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.5440416 -0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.5551445 -0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.5662474 -0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.5662474 -0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.5551445 -0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.5440416 -0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.5218358 -0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.5107329 -0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.4996300 -0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.4774243 -0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.4663214 -0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.4552185 -0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.4219098 -0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.4108069 -0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.3886011 -0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.3774983 -0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.3663954 -0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.3441896 -0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.3330867 -0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.3219838 -0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.2997780 -0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.2775722 -0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.2553665 -0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.2442636 -0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.2331607 -0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.2109549 -0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1998520 -0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1887491 -0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.1665434 -0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.1554405 -0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.1221318 -0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.1110289 -0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0999260 -0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0777202 -0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0666173 -0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0555144 -0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0333087 -0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0222058 -0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0111029 -0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0128128), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0256256), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0384384), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0512512), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.0640641), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.0768769), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.0896897), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1025025), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1153153), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.1281281), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.1409409), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.1537538), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.1665666), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.1793794), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.1921922), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.2050050), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.2178178), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.2306306), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.2434434), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.2562563), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.2690691), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.2818819), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.2946947), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.3075075), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.3075075), wk = 0.0030581 k( 153) = ( 0.0111111 0.0064150 0.3075075), wk = 0.0030581 k( 154) = ( 0.0222222 0.0128300 0.3075075), wk = 0.0030581 k( 155) = ( 0.0333333 0.0192450 0.3075075), wk = 0.0030581 k( 156) = ( 0.0444444 0.0256600 0.3075075), wk = 0.0030581 k( 157) = ( 0.0555556 0.0320750 0.3075075), wk = 0.0030581 k( 158) = ( 0.0666667 0.0384900 0.3075075), wk = 0.0030581 k( 159) = ( 0.0777778 0.0449050 0.3075075), wk = 0.0030581 k( 160) = ( 0.0888889 0.0513200 0.3075075), wk = 0.0030581 k( 161) = ( 0.1000000 0.0577350 0.3075075), wk = 0.0030581 k( 162) = ( 0.1111111 0.0641500 0.3075075), wk = 0.0030581 k( 163) = ( 0.1222222 0.0705650 0.3075075), wk = 0.0030581 k( 164) = ( 0.1333333 0.0769800 0.3075075), wk = 0.0030581 k( 165) = ( 0.1444444 0.0833950 0.3075075), wk = 0.0030581 k( 166) = ( 0.1555556 0.0898100 0.3075075), wk = 0.0030581 k( 167) = ( 0.1666667 0.0962250 0.3075075), wk = 0.0030581 k( 168) = ( 0.1777778 0.1026400 0.3075075), wk = 0.0030581 k( 169) = ( 0.1888889 0.1090551 0.3075075), wk = 0.0030581 k( 170) = ( 0.2000000 0.1154701 0.3075075), wk = 0.0030581 k( 171) = ( 0.2111111 0.1218851 0.3075075), wk = 0.0030581 k( 172) = ( 0.2222222 0.1283001 0.3075075), wk = 0.0030581 k( 173) = ( 0.2333333 0.1347151 0.3075075), wk = 0.0030581 k( 174) = ( 0.2444444 0.1411301 0.3075075), wk = 0.0030581 k( 175) = ( 0.2555556 0.1475451 0.3075075), wk = 0.0030581 k( 176) = ( 0.2666667 0.1539601 0.3075075), wk = 0.0030581 k( 177) = ( 0.2777778 0.1603751 0.3075075), wk = 0.0030581 k( 178) = ( 0.2888889 0.1667901 0.3075075), wk = 0.0030581 k( 179) = ( 0.3000000 0.1732051 0.3075075), wk = 0.0030581 k( 180) = ( 0.3111111 0.1796201 0.3075075), wk = 0.0030581 k( 181) = ( 0.3222222 0.1860351 0.3075075), wk = 0.0030581 k( 182) = ( 0.3333333 0.1924501 0.3075075), wk = 0.0030581 k( 183) = ( 0.3444444 0.1988651 0.3075075), wk = 0.0030581 k( 184) = ( 0.3555556 0.2052801 0.3075075), wk = 0.0030581 k( 185) = ( 0.3666667 0.2116951 0.3075075), wk = 0.0030581 k( 186) = ( 0.3777778 0.2181101 0.3075075), wk = 0.0030581 k( 187) = ( 0.3888889 0.2245251 0.3075075), wk = 0.0030581 k( 188) = ( 0.4000000 0.2309401 0.3075075), wk = 0.0030581 k( 189) = ( 0.4111111 0.2373551 0.3075075), wk = 0.0030581 k( 190) = ( 0.4222222 0.2437701 0.3075075), wk = 0.0030581 k( 191) = ( 0.4333333 0.2501851 0.3075075), wk = 0.0030581 k( 192) = ( 0.4444444 0.2566001 0.3075075), wk = 0.0030581 k( 193) = ( 0.4555556 0.2630151 0.3075075), wk = 0.0030581 k( 194) = ( 0.4666667 0.2694301 0.3075075), wk = 0.0030581 k( 195) = ( 0.4777778 0.2758451 0.3075075), wk = 0.0030581 k( 196) = ( 0.4888889 0.2822601 0.3075075), wk = 0.0030581 k( 197) = ( 0.5000000 0.2886751 0.3075075), wk = 0.0030581 k( 198) = ( 0.5000000 0.2886751 0.3075075), wk = 0.0030581 k( 199) = ( 0.4935897 0.2997780 0.3075075), wk = 0.0030581 k( 200) = ( 0.4871795 0.3108809 0.3075075), wk = 0.0030581 k( 201) = ( 0.4807692 0.3219838 0.3075075), wk = 0.0030581 k( 202) = ( 0.4743590 0.3330867 0.3075075), wk = 0.0030581 k( 203) = ( 0.4679487 0.3441896 0.3075075), wk = 0.0030581 k( 204) = ( 0.4615385 0.3552925 0.3075075), wk = 0.0030581 k( 205) = ( 0.4551282 0.3663954 0.3075075), wk = 0.0030581 k( 206) = ( 0.4487179 0.3774983 0.3075075), wk = 0.0030581 k( 207) = ( 0.4423077 0.3886011 0.3075075), wk = 0.0030581 k( 208) = ( 0.4358974 0.3997040 0.3075075), wk = 0.0030581 k( 209) = ( 0.4294872 0.4108069 0.3075075), wk = 0.0030581 k( 210) = ( 0.4230769 0.4219098 0.3075075), wk = 0.0030581 k( 211) = ( 0.4166667 0.4330127 0.3075075), wk = 0.0030581 k( 212) = ( 0.4102564 0.4441156 0.3075075), wk = 0.0030581 k( 213) = ( 0.4038462 0.4552185 0.3075075), wk = 0.0030581 k( 214) = ( 0.3974359 0.4663214 0.3075075), wk = 0.0030581 k( 215) = ( 0.3910256 0.4774243 0.3075075), wk = 0.0030581 k( 216) = ( 0.3846154 0.4885271 0.3075075), wk = 0.0030581 k( 217) = ( 0.3782051 0.4996300 0.3075075), wk = 0.0030581 k( 218) = ( 0.3717949 0.5107329 0.3075075), wk = 0.0030581 k( 219) = ( 0.3653846 0.5218358 0.3075075), wk = 0.0030581 k( 220) = ( 0.3589744 0.5329387 0.3075075), wk = 0.0030581 k( 221) = ( 0.3525641 0.5440416 0.3075075), wk = 0.0030581 k( 222) = ( 0.3461538 0.5551445 0.3075075), wk = 0.0030581 k( 223) = ( 0.3397436 0.5662474 0.3075075), wk = 0.0030581 k( 224) = ( 0.3333333 0.5773503 0.3075075), wk = 0.0030581 k( 225) = ( 0.3333333 0.5773503 0.3075075), wk = 0.0030581 k( 226) = ( 0.3269231 0.5662474 0.3075075), wk = 0.0030581 k( 227) = ( 0.3205128 0.5551445 0.3075075), wk = 0.0030581 k( 228) = ( 0.3141026 0.5440416 0.3075075), wk = 0.0030581 k( 229) = ( 0.3076923 0.5329387 0.3075075), wk = 0.0030581 k( 230) = ( 0.3012821 0.5218358 0.3075075), wk = 0.0030581 k( 231) = ( 0.2948718 0.5107329 0.3075075), wk = 0.0030581 k( 232) = ( 0.2884615 0.4996300 0.3075075), wk = 0.0030581 k( 233) = ( 0.2820513 0.4885271 0.3075075), wk = 0.0030581 k( 234) = ( 0.2756410 0.4774243 0.3075075), wk = 0.0030581 k( 235) = ( 0.2692308 0.4663214 0.3075075), wk = 0.0030581 k( 236) = ( 0.2628205 0.4552185 0.3075075), wk = 0.0030581 k( 237) = ( 0.2564103 0.4441156 0.3075075), wk = 0.0030581 k( 238) = ( 0.2500000 0.4330127 0.3075075), wk = 0.0030581 k( 239) = ( 0.2435897 0.4219098 0.3075075), wk = 0.0030581 k( 240) = ( 0.2371795 0.4108069 0.3075075), wk = 0.0030581 k( 241) = ( 0.2307692 0.3997040 0.3075075), wk = 0.0030581 k( 242) = ( 0.2243590 0.3886011 0.3075075), wk = 0.0030581 k( 243) = ( 0.2179487 0.3774983 0.3075075), wk = 0.0030581 k( 244) = ( 0.2115385 0.3663954 0.3075075), wk = 0.0030581 k( 245) = ( 0.2051282 0.3552925 0.3075075), wk = 0.0030581 k( 246) = ( 0.1987180 0.3441896 0.3075075), wk = 0.0030581 k( 247) = ( 0.1923077 0.3330867 0.3075075), wk = 0.0030581 k( 248) = ( 0.1858974 0.3219838 0.3075075), wk = 0.0030581 k( 249) = ( 0.1794872 0.3108809 0.3075075), wk = 0.0030581 k( 250) = ( 0.1730769 0.2997780 0.3075075), wk = 0.0030581 k( 251) = ( 0.1666667 0.2886751 0.3075075), wk = 0.0030581 k( 252) = ( 0.1602564 0.2775722 0.3075075), wk = 0.0030581 k( 253) = ( 0.1538461 0.2664693 0.3075075), wk = 0.0030581 k( 254) = ( 0.1474359 0.2553665 0.3075075), wk = 0.0030581 k( 255) = ( 0.1410256 0.2442636 0.3075075), wk = 0.0030581 k( 256) = ( 0.1346154 0.2331607 0.3075075), wk = 0.0030581 k( 257) = ( 0.1282051 0.2220578 0.3075075), wk = 0.0030581 k( 258) = ( 0.1217949 0.2109549 0.3075075), wk = 0.0030581 k( 259) = ( 0.1153846 0.1998520 0.3075075), wk = 0.0030581 k( 260) = ( 0.1089744 0.1887491 0.3075075), wk = 0.0030581 k( 261) = ( 0.1025641 0.1776462 0.3075075), wk = 0.0030581 k( 262) = ( 0.0961538 0.1665434 0.3075075), wk = 0.0030581 k( 263) = ( 0.0897436 0.1554405 0.3075075), wk = 0.0030581 k( 264) = ( 0.0833333 0.1443376 0.3075075), wk = 0.0030581 k( 265) = ( 0.0769231 0.1332347 0.3075075), wk = 0.0030581 k( 266) = ( 0.0705128 0.1221318 0.3075075), wk = 0.0030581 k( 267) = ( 0.0641026 0.1110289 0.3075075), wk = 0.0030581 k( 268) = ( 0.0576923 0.0999260 0.3075075), wk = 0.0030581 k( 269) = ( 0.0512821 0.0888231 0.3075075), wk = 0.0030581 k( 270) = ( 0.0448718 0.0777202 0.3075075), wk = 0.0030581 k( 271) = ( 0.0384615 0.0666173 0.3075075), wk = 0.0030581 k( 272) = ( 0.0320513 0.0555144 0.3075075), wk = 0.0030581 k( 273) = ( 0.0256410 0.0444116 0.3075075), wk = 0.0030581 k( 274) = ( 0.0192308 0.0333087 0.3075075), wk = 0.0030581 k( 275) = ( 0.0128205 0.0222058 0.3075075), wk = 0.0030581 k( 276) = ( 0.0064103 0.0111029 0.3075075), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.3075075), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.3075075), wk = 0.0030581 k( 279) = ( 0.5000000 0.2886751 0.2946947), wk = 0.0030581 k( 280) = ( 0.5000000 0.2886751 0.2818819), wk = 0.0030581 k( 281) = ( 0.5000000 0.2886751 0.2690691), wk = 0.0030581 k( 282) = ( 0.5000000 0.2886751 0.2562563), wk = 0.0030581 k( 283) = ( 0.5000000 0.2886751 0.2434434), wk = 0.0030581 k( 284) = ( 0.5000000 0.2886751 0.2306306), wk = 0.0030581 k( 285) = ( 0.5000000 0.2886751 0.2178178), wk = 0.0030581 k( 286) = ( 0.5000000 0.2886751 0.2050050), wk = 0.0030581 k( 287) = ( 0.5000000 0.2886751 0.1921922), wk = 0.0030581 k( 288) = ( 0.5000000 0.2886751 0.1793794), wk = 0.0030581 k( 289) = ( 0.5000000 0.2886751 0.1665666), wk = 0.0030581 k( 290) = ( 0.5000000 0.2886751 0.1537538), wk = 0.0030581 k( 291) = ( 0.5000000 0.2886751 0.1409409), wk = 0.0030581 k( 292) = ( 0.5000000 0.2886751 0.1281281), wk = 0.0030581 k( 293) = ( 0.5000000 0.2886751 0.1153153), wk = 0.0030581 k( 294) = ( 0.5000000 0.2886751 0.1025025), wk = 0.0030581 k( 295) = ( 0.5000000 0.2886751 0.0896897), wk = 0.0030581 k( 296) = ( 0.5000000 0.2886751 0.0768769), wk = 0.0030581 k( 297) = ( 0.5000000 0.2886751 0.0640641), wk = 0.0030581 k( 298) = ( 0.5000000 0.2886751 0.0512512), wk = 0.0030581 k( 299) = ( 0.5000000 0.2886751 0.0384384), wk = 0.0030581 k( 300) = ( 0.5000000 0.2886751 0.0256256), wk = 0.0030581 k( 301) = ( 0.5000000 0.2886751 0.0128128), wk = 0.0030581 k( 302) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.5773503 0.0128128), wk = 0.0030581 k( 305) = ( 0.3333333 0.5773503 0.0256256), wk = 0.0030581 k( 306) = ( 0.3333333 0.5773503 0.0384384), wk = 0.0030581 k( 307) = ( 0.3333333 0.5773503 0.0512512), wk = 0.0030581 k( 308) = ( 0.3333333 0.5773503 0.0640641), wk = 0.0030581 k( 309) = ( 0.3333333 0.5773503 0.0768769), wk = 0.0030581 k( 310) = ( 0.3333333 0.5773503 0.0896897), wk = 0.0030581 k( 311) = ( 0.3333333 0.5773503 0.1025025), wk = 0.0030581 k( 312) = ( 0.3333333 0.5773503 0.1153153), wk = 0.0030581 k( 313) = ( 0.3333333 0.5773503 0.1281281), wk = 0.0030581 k( 314) = ( 0.3333333 0.5773503 0.1409409), wk = 0.0030581 k( 315) = ( 0.3333333 0.5773503 0.1537538), wk = 0.0030581 k( 316) = ( 0.3333333 0.5773503 0.1665666), wk = 0.0030581 k( 317) = ( 0.3333333 0.5773503 0.1793794), wk = 0.0030581 k( 318) = ( 0.3333333 0.5773503 0.1921922), wk = 0.0030581 k( 319) = ( 0.3333333 0.5773503 0.2050050), wk = 0.0030581 k( 320) = ( 0.3333333 0.5773503 0.2178178), wk = 0.0030581 k( 321) = ( 0.3333333 0.5773503 0.2306306), wk = 0.0030581 k( 322) = ( 0.3333333 0.5773503 0.2434434), wk = 0.0030581 k( 323) = ( 0.3333333 0.5773503 0.2562563), wk = 0.0030581 k( 324) = ( 0.3333333 0.5773503 0.2690691), wk = 0.0030581 k( 325) = ( 0.3333333 0.5773503 0.2818819), wk = 0.0030581 k( 326) = ( 0.3333333 0.5773503 0.2946947), wk = 0.0030581 k( 327) = ( 0.3333333 0.5773503 0.3075075), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0030581 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0030581 k( 4) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0030581 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0030581 k( 6) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0030581 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0030581 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0030581 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0030581 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0030581 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0030581 k( 12) = ( 0.1222222 0.0000000 0.0000000), wk = 0.0030581 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0030581 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0030581 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0030581 k( 16) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0030581 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0030581 k( 18) = ( 0.1888889 0.0000000 0.0000000), wk = 0.0030581 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0030581 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0030581 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0030581 k( 22) = ( 0.2333333 0.0000000 0.0000000), wk = 0.0030581 k( 23) = ( 0.2444444 0.0000000 0.0000000), wk = 0.0030581 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0030581 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0030581 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0030581 k( 27) = ( 0.2888889 -0.0000000 0.0000000), wk = 0.0030581 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030581 k( 29) = ( 0.3111111 0.0000000 0.0000000), wk = 0.0030581 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0030581 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030581 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0030581 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0030581 k( 34) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0030581 k( 35) = ( 0.3777778 0.0000000 0.0000000), wk = 0.0030581 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0030581 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0030581 k( 38) = ( 0.4111111 0.0000000 -0.0000000), wk = 0.0030581 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0030581 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0030581 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0030581 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0030581 k( 43) = ( 0.4666667 -0.0000000 0.0000000), wk = 0.0030581 k( 44) = ( 0.4777778 0.0000000 0.0000000), wk = 0.0030581 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0030581 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 48) = ( 0.4935897 0.0128205 0.0000000), wk = 0.0030581 k( 49) = ( 0.4871795 0.0256410 0.0000000), wk = 0.0030581 k( 50) = ( 0.4807692 0.0384615 0.0000000), wk = 0.0030581 k( 51) = ( 0.4743590 0.0512821 0.0000000), wk = 0.0030581 k( 52) = ( 0.4679487 0.0641026 0.0000000), wk = 0.0030581 k( 53) = ( 0.4615385 0.0769231 -0.0000000), wk = 0.0030581 k( 54) = ( 0.4551282 0.0897436 0.0000000), wk = 0.0030581 k( 55) = ( 0.4487179 0.1025641 0.0000000), wk = 0.0030581 k( 56) = ( 0.4423077 0.1153846 0.0000000), wk = 0.0030581 k( 57) = ( 0.4358974 0.1282051 0.0000000), wk = 0.0030581 k( 58) = ( 0.4294872 0.1410256 0.0000000), wk = 0.0030581 k( 59) = ( 0.4230769 0.1538461 0.0000000), wk = 0.0030581 k( 60) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0030581 k( 61) = ( 0.4102564 0.1794872 0.0000000), wk = 0.0030581 k( 62) = ( 0.4038462 0.1923077 0.0000000), wk = 0.0030581 k( 63) = ( 0.3974359 0.2051282 0.0000000), wk = 0.0030581 k( 64) = ( 0.3910256 0.2179487 0.0000000), wk = 0.0030581 k( 65) = ( 0.3846154 0.2307692 0.0000000), wk = 0.0030581 k( 66) = ( 0.3782051 0.2435897 0.0000000), wk = 0.0030581 k( 67) = ( 0.3717949 0.2564103 0.0000000), wk = 0.0030581 k( 68) = ( 0.3653846 0.2692308 0.0000000), wk = 0.0030581 k( 69) = ( 0.3589744 0.2820513 0.0000000), wk = 0.0030581 k( 70) = ( 0.3525641 0.2948718 0.0000000), wk = 0.0030581 k( 71) = ( 0.3461538 0.3076923 0.0000000), wk = 0.0030581 k( 72) = ( 0.3397436 0.3205128 0.0000000), wk = 0.0030581 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 74) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 75) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0030581 k( 76) = ( 0.3205128 0.3205128 0.0000000), wk = 0.0030581 k( 77) = ( 0.3141026 0.3141026 0.0000000), wk = 0.0030581 k( 78) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0030581 k( 79) = ( 0.3012821 0.3012821 0.0000000), wk = 0.0030581 k( 80) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0030581 k( 81) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0030581 k( 82) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0030581 k( 83) = ( 0.2756410 0.2756410 0.0000000), wk = 0.0030581 k( 84) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0030581 k( 85) = ( 0.2628205 0.2628205 0.0000000), wk = 0.0030581 k( 86) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0030581 k( 87) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030581 k( 88) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0030581 k( 89) = ( 0.2371795 0.2371795 0.0000000), wk = 0.0030581 k( 90) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0030581 k( 91) = ( 0.2243590 0.2243590 0.0000000), wk = 0.0030581 k( 92) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0030581 k( 93) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0030581 k( 94) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0030581 k( 95) = ( 0.1987180 0.1987180 0.0000000), wk = 0.0030581 k( 96) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0030581 k( 97) = ( 0.1858974 0.1858974 0.0000000), wk = 0.0030581 k( 98) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0030581 k( 99) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0030581 k( 100) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030581 k( 101) = ( 0.1602564 0.1602564 0.0000000), wk = 0.0030581 k( 102) = ( 0.1538461 0.1538462 0.0000000), wk = 0.0030581 k( 103) = ( 0.1474359 0.1474359 0.0000000), wk = 0.0030581 k( 104) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0030581 k( 105) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0030581 k( 106) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0030581 k( 107) = ( 0.1217949 0.1217949 0.0000000), wk = 0.0030581 k( 108) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0030581 k( 109) = ( 0.1089744 0.1089744 0.0000000), wk = 0.0030581 k( 110) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0030581 k( 111) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0030581 k( 112) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0030581 k( 113) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0030581 k( 114) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0030581 k( 115) = ( 0.0705128 0.0705128 0.0000000), wk = 0.0030581 k( 116) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0030581 k( 117) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0030581 k( 118) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0030581 k( 119) = ( 0.0448718 0.0448718 0.0000000), wk = 0.0030581 k( 120) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0030581 k( 121) = ( 0.0320513 0.0320513 0.0000000), wk = 0.0030581 k( 122) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0030581 k( 123) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0030581 k( 124) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0030581 k( 125) = ( 0.0064103 0.0064103 0.0000000), wk = 0.0030581 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 128) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030581 k( 129) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030581 k( 130) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030581 k( 131) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030581 k( 132) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030581 k( 133) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030581 k( 134) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030581 k( 135) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030581 k( 136) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030581 k( 137) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030581 k( 138) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030581 k( 139) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030581 k( 140) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030581 k( 141) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030581 k( 142) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030581 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030581 k( 144) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030581 k( 145) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030581 k( 146) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030581 k( 147) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030581 k( 150) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030581 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 153) = ( 0.0111111 0.0000000 0.5000000), wk = 0.0030581 k( 154) = ( 0.0222222 0.0000000 0.5000000), wk = 0.0030581 k( 155) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0030581 k( 156) = ( 0.0444444 0.0000000 0.5000000), wk = 0.0030581 k( 157) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0030581 k( 158) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0030581 k( 159) = ( 0.0777778 0.0000000 0.5000000), wk = 0.0030581 k( 160) = ( 0.0888889 0.0000000 0.5000000), wk = 0.0030581 k( 161) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030581 k( 162) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0030581 k( 163) = ( 0.1222222 0.0000000 0.5000000), wk = 0.0030581 k( 164) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0030581 k( 165) = ( 0.1444444 0.0000000 0.5000000), wk = 0.0030581 k( 166) = ( 0.1555556 0.0000000 0.5000000), wk = 0.0030581 k( 167) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0030581 k( 168) = ( 0.1777778 0.0000000 0.5000000), wk = 0.0030581 k( 169) = ( 0.1888889 0.0000000 0.5000000), wk = 0.0030581 k( 170) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030581 k( 171) = ( 0.2111111 0.0000000 0.5000000), wk = 0.0030581 k( 172) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0030581 k( 173) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0030581 k( 174) = ( 0.2444444 0.0000000 0.5000000), wk = 0.0030581 k( 175) = ( 0.2555556 0.0000000 0.5000000), wk = 0.0030581 k( 176) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0030581 k( 177) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0030581 k( 178) = ( 0.2888889 -0.0000000 0.5000000), wk = 0.0030581 k( 179) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030581 k( 180) = ( 0.3111111 0.0000000 0.5000000), wk = 0.0030581 k( 181) = ( 0.3222222 0.0000000 0.5000000), wk = 0.0030581 k( 182) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0030581 k( 183) = ( 0.3444444 0.0000000 0.5000000), wk = 0.0030581 k( 184) = ( 0.3555556 0.0000000 0.5000000), wk = 0.0030581 k( 185) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0030581 k( 186) = ( 0.3777778 0.0000000 0.5000000), wk = 0.0030581 k( 187) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0030581 k( 188) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030581 k( 189) = ( 0.4111111 0.0000000 0.5000000), wk = 0.0030581 k( 190) = ( 0.4222222 0.0000000 0.5000000), wk = 0.0030581 k( 191) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.4555556 0.0000000 0.5000000), wk = 0.0030581 k( 194) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0030581 k( 195) = ( 0.4777778 0.0000000 0.5000000), wk = 0.0030581 k( 196) = ( 0.4888889 0.0000000 0.5000000), wk = 0.0030581 k( 197) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 199) = ( 0.4935897 0.0128205 0.5000000), wk = 0.0030581 k( 200) = ( 0.4871795 0.0256410 0.5000000), wk = 0.0030581 k( 201) = ( 0.4807692 0.0384615 0.5000000), wk = 0.0030581 k( 202) = ( 0.4743590 0.0512821 0.5000000), wk = 0.0030581 k( 203) = ( 0.4679487 0.0641026 0.5000000), wk = 0.0030581 k( 204) = ( 0.4615385 0.0769231 0.5000000), wk = 0.0030581 k( 205) = ( 0.4551282 0.0897436 0.5000000), wk = 0.0030581 k( 206) = ( 0.4487179 0.1025641 0.5000000), wk = 0.0030581 k( 207) = ( 0.4423077 0.1153846 0.5000000), wk = 0.0030581 k( 208) = ( 0.4358974 0.1282051 0.5000000), wk = 0.0030581 k( 209) = ( 0.4294872 0.1410256 0.5000000), wk = 0.0030581 k( 210) = ( 0.4230769 0.1538461 0.5000000), wk = 0.0030581 k( 211) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030581 k( 212) = ( 0.4102564 0.1794872 0.5000000), wk = 0.0030581 k( 213) = ( 0.4038462 0.1923077 0.5000000), wk = 0.0030581 k( 214) = ( 0.3974359 0.2051282 0.5000000), wk = 0.0030581 k( 215) = ( 0.3910256 0.2179487 0.5000000), wk = 0.0030581 k( 216) = ( 0.3846154 0.2307692 0.5000000), wk = 0.0030581 k( 217) = ( 0.3782051 0.2435897 0.5000000), wk = 0.0030581 k( 218) = ( 0.3717949 0.2564103 0.5000000), wk = 0.0030581 k( 219) = ( 0.3653846 0.2692308 0.5000000), wk = 0.0030581 k( 220) = ( 0.3589744 0.2820513 0.5000000), wk = 0.0030581 k( 221) = ( 0.3525641 0.2948718 0.5000000), wk = 0.0030581 k( 222) = ( 0.3461538 0.3076923 0.5000000), wk = 0.0030581 k( 223) = ( 0.3397436 0.3205128 0.5000000), wk = 0.0030581 k( 224) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 k( 226) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0030581 k( 227) = ( 0.3205128 0.3205128 0.5000000), wk = 0.0030581 k( 228) = ( 0.3141026 0.3141026 0.5000000), wk = 0.0030581 k( 229) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0030581 k( 230) = ( 0.3012821 0.3012821 0.5000000), wk = 0.0030581 k( 231) = ( 0.2948718 0.2948718 0.5000000), wk = 0.0030581 k( 232) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0030581 k( 233) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0030581 k( 234) = ( 0.2756410 0.2756410 0.5000000), wk = 0.0030581 k( 235) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0030581 k( 236) = ( 0.2628205 0.2628205 0.5000000), wk = 0.0030581 k( 237) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0030581 k( 238) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0030581 k( 239) = ( 0.2435897 0.2435897 0.5000000), wk = 0.0030581 k( 240) = ( 0.2371795 0.2371795 0.5000000), wk = 0.0030581 k( 241) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0030581 k( 242) = ( 0.2243590 0.2243590 0.5000000), wk = 0.0030581 k( 243) = ( 0.2179487 0.2179487 0.5000000), wk = 0.0030581 k( 244) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0030581 k( 245) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0030581 k( 246) = ( 0.1987180 0.1987180 0.5000000), wk = 0.0030581 k( 247) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0030581 k( 248) = ( 0.1858974 0.1858974 0.5000000), wk = 0.0030581 k( 249) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0030581 k( 250) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0030581 k( 251) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030581 k( 252) = ( 0.1602564 0.1602564 0.5000000), wk = 0.0030581 k( 253) = ( 0.1538461 0.1538462 0.5000000), wk = 0.0030581 k( 254) = ( 0.1474359 0.1474359 0.5000000), wk = 0.0030581 k( 255) = ( 0.1410256 0.1410256 0.5000000), wk = 0.0030581 k( 256) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0030581 k( 257) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0030581 k( 258) = ( 0.1217949 0.1217949 0.5000000), wk = 0.0030581 k( 259) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0030581 k( 260) = ( 0.1089744 0.1089744 0.5000000), wk = 0.0030581 k( 261) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0030581 k( 262) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0030581 k( 263) = ( 0.0897436 0.0897436 0.5000000), wk = 0.0030581 k( 264) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0030581 k( 265) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0030581 k( 266) = ( 0.0705128 0.0705128 0.5000000), wk = 0.0030581 k( 267) = ( 0.0641026 0.0641026 0.5000000), wk = 0.0030581 k( 268) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0030581 k( 269) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0030581 k( 270) = ( 0.0448718 0.0448718 0.5000000), wk = 0.0030581 k( 271) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0030581 k( 272) = ( 0.0320513 0.0320513 0.5000000), wk = 0.0030581 k( 273) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0030581 k( 274) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0030581 k( 275) = ( 0.0128205 0.0128205 0.5000000), wk = 0.0030581 k( 276) = ( 0.0064103 0.0064103 0.5000000), wk = 0.0030581 k( 277) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030581 k( 280) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030581 k( 281) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030581 k( 282) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030581 k( 283) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030581 k( 284) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030581 k( 285) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030581 k( 286) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030581 k( 287) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030581 k( 288) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030581 k( 289) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030581 k( 290) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030581 k( 291) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030581 k( 292) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030581 k( 293) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030581 k( 294) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030581 k( 295) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030581 k( 296) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030581 k( 297) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030581 k( 298) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030581 k( 299) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030581 k( 300) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030581 k( 301) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030581 k( 302) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 303) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030581 k( 304) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030581 k( 305) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030581 k( 306) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030581 k( 307) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030581 k( 308) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030581 k( 309) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030581 k( 310) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030581 k( 311) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030581 k( 312) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030581 k( 313) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030581 k( 314) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030581 k( 315) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030581 k( 316) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030581 k( 317) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030581 k( 318) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030581 k( 319) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 320) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030581 k( 321) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030581 k( 322) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030581 k( 323) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030581 k( 324) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030581 k( 325) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030581 k( 326) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030581 k( 327) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030581 Dense grid: 42105 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 31215 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 232, 44) NL pseudopotentials 0.17 Mb ( 116, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1168) G-vector shells 0.00 Mb ( 598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 232, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CuBr.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.5 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.6 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.3 secs Computing kpt #: 14 total cpu time spent up to now is 6.6 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.1 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.6 secs Computing kpt #: 19 total cpu time spent up to now is 7.8 secs Computing kpt #: 20 total cpu time spent up to now is 8.1 secs Computing kpt #: 21 total cpu time spent up to now is 8.3 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.0 secs Computing kpt #: 25 total cpu time spent up to now is 9.3 secs Computing kpt #: 26 total cpu time spent up to now is 9.5 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.4 secs Computing kpt #: 30 total cpu time spent up to now is 10.7 secs Computing kpt #: 31 total cpu time spent up to now is 11.1 secs Computing kpt #: 32 total cpu time spent up to now is 11.4 secs Computing kpt #: 33 total cpu time spent up to now is 11.8 secs Computing kpt #: 34 total cpu time spent up to now is 12.1 secs Computing kpt #: 35 total cpu time spent up to now is 12.4 secs Computing kpt #: 36 total cpu time spent up to now is 12.8 secs Computing kpt #: 37 total cpu time spent up to now is 13.1 secs Computing kpt #: 38 total cpu time spent up to now is 13.5 secs Computing kpt #: 39 total cpu time spent up to now is 13.8 secs Computing kpt #: 40 total cpu time spent up to now is 14.2 secs Computing kpt #: 41 total cpu time spent up to now is 14.5 secs Computing kpt #: 42 total cpu time spent up to now is 14.9 secs Computing kpt #: 43 total cpu time spent up to now is 15.2 secs Computing kpt #: 44 total cpu time spent up to now is 15.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.0 secs Computing kpt #: 46 total cpu time spent up to now is 16.3 secs Computing kpt #: 47 total cpu time spent up to now is 16.7 secs Computing kpt #: 48 total cpu time spent up to now is 17.1 secs Computing kpt #: 49 total cpu time spent up to now is 17.5 secs Computing kpt #: 50 total cpu time spent up to now is 17.8 secs Computing kpt #: 51 total cpu time spent up to now is 18.2 secs Computing kpt #: 52 total cpu time spent up to now is 18.6 secs Computing kpt #: 53 total cpu time spent up to now is 18.9 secs Computing kpt #: 54 total cpu time spent up to now is 19.3 secs Computing kpt #: 55 total cpu time spent up to now is 19.7 secs Computing kpt #: 56 total cpu time spent up to now is 20.0 secs Computing kpt #: 57 total cpu time spent up to now is 20.4 secs Computing kpt #: 58 total cpu time spent up to now is 20.7 secs Computing kpt #: 59 total cpu time spent up to now is 21.1 secs Computing kpt #: 60 total cpu time spent up to now is 21.4 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.5 secs Computing kpt #: 64 total cpu time spent up to now is 22.9 secs Computing kpt #: 65 total cpu time spent up to now is 23.2 secs Computing kpt #: 66 total cpu time spent up to now is 23.5 secs Computing kpt #: 67 total cpu time spent up to now is 23.9 secs Computing kpt #: 68 total cpu time spent up to now is 24.2 secs Computing kpt #: 69 total cpu time spent up to now is 24.5 secs Computing kpt #: 70 total cpu time spent up to now is 24.8 secs Computing kpt #: 71 total cpu time spent up to now is 25.1 secs Computing kpt #: 72 total cpu time spent up to now is 25.5 secs Computing kpt #: 73 total cpu time spent up to now is 25.8 secs Computing kpt #: 74 total cpu time spent up to now is 26.1 secs Computing kpt #: 75 total cpu time spent up to now is 26.5 secs Computing kpt #: 76 total cpu time spent up to now is 26.8 secs Computing kpt #: 77 total cpu time spent up to now is 27.1 secs Computing kpt #: 78 total cpu time spent up to now is 27.3 secs Computing kpt #: 79 total cpu time spent up to now is 27.6 secs Computing kpt #: 80 total cpu time spent up to now is 27.8 secs Computing kpt #: 81 total cpu time spent up to now is 28.1 secs Computing kpt #: 82 total cpu time spent up to now is 28.4 secs Computing kpt #: 83 total cpu time spent up to now is 28.6 secs Computing kpt #: 84 total cpu time spent up to now is 28.9 secs Computing kpt #: 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32.8 secs Computing kpt #: 101 total cpu time spent up to now is 33.0 secs Computing kpt #: 102 total cpu time spent up to now is 33.2 secs Computing kpt #: 103 total cpu time spent up to now is 33.5 secs Computing kpt #: 104 total cpu time spent up to now is 33.7 secs Computing kpt #: 105 total cpu time spent up to now is 34.0 secs Computing kpt #: 106 total cpu time spent up to now is 34.2 secs Computing kpt #: 107 total cpu time spent up to now is 34.4 secs Computing kpt #: 108 total cpu time spent up to now is 34.7 secs Computing kpt #: 109 total cpu time spent up to now is 34.9 secs Computing kpt #: 110 total cpu time spent up to now is 35.1 secs Computing kpt #: 111 total cpu time spent up to now is 35.4 secs Computing kpt #: 112 total cpu time spent up to now is 35.6 secs Computing kpt #: 113 total cpu time spent up to now is 35.9 secs Computing kpt #: 114 total cpu time spent up to now is 36.1 secs Computing kpt #: 115 total cpu time spent up to now is 36.4 secs Computing kpt #: 116 total cpu time spent up to now is 36.6 secs Computing kpt #: 117 total cpu time spent up to now is 36.9 secs Computing kpt #: 118 total cpu time spent up to now is 37.1 secs Computing kpt #: 119 total cpu time spent up to now is 37.4 secs Computing kpt #: 120 total cpu time spent up to now is 37.6 secs Computing kpt #: 121 total cpu time spent up to now is 40.2 secs Computing kpt #: 122 total cpu time spent up to now is 40.5 secs Computing kpt #: 123 total cpu time spent up to now is 40.8 secs Computing kpt #: 124 total cpu time spent up to now is 41.1 secs Computing kpt #: 125 total cpu time spent up to now is 41.4 secs Computing kpt #: 126 total cpu time spent up to now is 41.8 secs Computing kpt #: 127 total cpu time spent up to now is 42.1 secs Computing kpt #: 128 total cpu time spent up to now is 42.4 secs Computing kpt #: 129 total cpu time spent up to now is 42.7 secs Computing kpt #: 130 total cpu time spent up to now is 43.0 secs Computing kpt #: 131 total cpu time spent up to now is 43.3 secs Computing kpt #: 132 total cpu time spent up to now is 43.7 secs Computing kpt #: 133 total cpu time spent up to now is 44.0 secs Computing kpt #: 134 total cpu time spent up to now is 44.3 secs Computing kpt #: 135 total cpu time spent up to now is 44.6 secs Computing kpt #: 136 total cpu time spent up to now is 44.9 secs Computing kpt #: 137 total cpu time spent up to now is 45.3 secs Computing kpt #: 138 total cpu time spent up to now is 45.6 secs Computing kpt #: 139 total cpu time spent up to now is 45.9 secs Computing kpt #: 140 total cpu time spent up to now is 46.3 secs Computing kpt #: 141 total cpu time spent up to now is 46.6 secs Computing kpt #: 142 total cpu time spent up to now is 47.1 secs Computing kpt #: 143 total cpu time spent up to now is 47.5 secs Computing kpt #: 144 total cpu time spent up to now is 47.9 secs Computing kpt #: 145 total cpu time spent up to now is 48.3 secs Computing kpt #: 146 total cpu time spent up to now is 48.8 secs Computing kpt #: 147 total cpu time spent up to now is 49.3 secs Computing kpt #: 148 total cpu time spent up to now is 49.8 secs Computing kpt #: 149 total cpu time spent up to now is 50.4 secs Computing kpt #: 150 total cpu time spent up to now is 50.8 secs Computing kpt #: 151 total cpu time spent up to now is 51.2 secs Computing kpt #: 152 total cpu time spent up to now is 51.6 secs Computing kpt #: 153 total cpu time spent up to now is 51.9 secs Computing kpt #: 154 total cpu time spent up to now is 52.3 secs Computing kpt #: 155 total cpu time spent up to now is 52.7 secs Computing kpt #: 156 total cpu time spent up to now is 53.0 secs Computing kpt #: 157 total cpu time spent up to now is 53.4 secs Computing kpt #: 158 total cpu time spent up to now is 53.7 secs Computing kpt #: 159 total cpu time spent up to now is 54.0 secs Computing kpt #: 160 total cpu time spent up to now is 54.3 secs Computing kpt #: 161 total cpu time spent up to now is 54.7 secs Computing kpt #: 162 total cpu time spent up to now is 54.9 secs Computing kpt #: 163 total cpu time spent up to now is 55.2 secs Computing kpt #: 164 total cpu time spent up to now is 55.5 secs Computing kpt #: 165 total cpu time spent up to now is 55.8 secs Computing kpt #: 166 total cpu time spent up to now is 56.0 secs Computing kpt #: 167 total cpu time spent up to now is 56.3 secs Computing kpt #: 168 total cpu time spent up to now is 56.6 secs Computing kpt #: 169 total cpu time spent up to now is 56.8 secs Computing kpt #: 170 total cpu time spent up to now is 57.1 secs Computing kpt #: 171 total cpu time spent up to now is 57.4 secs Computing kpt #: 172 total cpu time spent up to now is 57.6 secs Computing kpt #: 173 total cpu time spent up to now is 57.9 secs Computing kpt #: 174 total cpu time spent up to now is 58.1 secs Computing kpt #: 175 total cpu time spent up to now is 58.4 secs Computing kpt #: 176 total cpu time spent up to now is 58.7 secs Computing kpt #: 177 total cpu time spent up to now is 58.9 secs Computing kpt #: 178 total cpu time spent up to now is 59.2 secs Computing kpt #: 179 total cpu time spent up to now is 59.5 secs Computing kpt #: 180 total cpu time spent up to now is 59.7 secs Computing kpt #: 181 total cpu time spent up to now is 60.0 secs Computing kpt #: 182 total cpu time spent up to now is 60.3 secs Computing kpt #: 183 total cpu time spent up to now is 60.5 secs Computing kpt #: 184 total cpu time spent up to now is 60.8 secs Computing kpt #: 185 total cpu time spent up to now is 61.0 secs Computing kpt #: 186 total cpu time spent up to now is 61.3 secs Computing kpt #: 187 total cpu time spent up to now is 61.6 secs Computing kpt #: 188 total cpu time spent up to now is 61.8 secs Computing kpt #: 189 total cpu time spent up to now is 62.1 secs Computing kpt #: 190 total cpu time spent up to now is 62.3 secs Computing kpt #: 191 total cpu time spent up to now is 62.6 secs Computing kpt #: 192 total cpu time spent up to now is 62.8 secs Computing kpt #: 193 total cpu time spent up to now is 63.1 secs Computing kpt #: 194 total cpu time spent up to now is 63.3 secs Computing kpt #: 195 total cpu time spent up to now is 63.6 secs Computing kpt #: 196 total cpu time spent up to now is 63.8 secs Computing kpt #: 197 total cpu time spent up to now is 64.1 secs Computing kpt #: 198 total cpu time spent up to now is 64.3 secs Computing kpt #: 199 total cpu time spent up to now is 64.6 secs Computing kpt #: 200 total cpu time spent up to now is 64.8 secs Computing kpt #: 201 total cpu time spent up to now is 65.1 secs Computing kpt #: 202 total cpu time spent up to now is 65.4 secs Computing kpt #: 203 total cpu time spent up to now is 65.6 secs Computing kpt #: 204 total cpu time spent up to now is 65.8 secs Computing kpt #: 205 total cpu time spent up to now is 66.1 secs Computing kpt #: 206 total cpu time spent up to now is 66.4 secs Computing kpt #: 207 total cpu time spent up to now is 66.6 secs Computing kpt #: 208 total cpu time spent up to now is 66.9 secs Computing kpt #: 209 total cpu time spent up to now is 67.1 secs Computing kpt #: 210 total cpu time spent up to now is 67.4 secs Computing kpt #: 211 total cpu time spent up to now is 67.7 secs Computing kpt #: 212 total cpu time spent up to now is 67.9 secs Computing kpt #: 213 total cpu time spent up to now is 68.2 secs Computing kpt #: 214 total cpu time spent up to now is 68.5 secs Computing kpt #: 215 total cpu time spent up to now is 68.9 secs Computing kpt #: 216 total cpu time spent up to now is 69.2 secs Computing kpt #: 217 total cpu time spent up to now is 69.5 secs Computing kpt #: 218 total cpu time spent up to now is 69.8 secs Computing kpt #: 219 total cpu time spent up to now is 70.1 secs Computing kpt #: 220 total cpu time spent up to now is 70.4 secs Computing kpt #: 221 total cpu time spent up to now is 70.7 secs Computing kpt #: 222 total cpu time spent up to now is 70.9 secs Computing kpt #: 223 total cpu time spent up to now is 71.2 secs Computing kpt #: 224 total cpu time spent up to now is 71.5 secs Computing kpt #: 225 total cpu time spent up to now is 71.7 secs Computing kpt #: 226 total cpu time spent up to now is 72.0 secs Computing kpt #: 227 total cpu time spent up to now is 72.3 secs Computing kpt #: 228 total cpu time spent up to now is 72.6 secs Computing kpt #: 229 total cpu time spent up to now is 72.8 secs Computing kpt #: 230 total cpu time spent up to now is 73.2 secs Computing kpt #: 231 total cpu time spent up to now is 73.4 secs Computing kpt #: 232 total cpu time spent up to now is 73.7 secs Computing kpt #: 233 total cpu time spent up to now is 74.0 secs Computing kpt #: 234 total cpu time spent up to now is 74.4 secs Computing kpt #: 235 total cpu time spent up to now is 74.7 secs Computing kpt #: 236 total cpu time spent up to now is 75.0 secs Computing kpt #: 237 total cpu time spent up to now is 75.3 secs Computing kpt #: 238 total cpu time spent up to now is 75.6 secs Computing kpt #: 239 total cpu time spent up to now is 75.9 secs Computing kpt #: 240 total cpu time spent up to now is 76.2 secs Computing kpt #: 241 total cpu time spent up to now is 76.5 secs Computing kpt #: 242 total cpu time spent up to now is 76.8 secs Computing kpt #: 243 total cpu time spent up to now is 77.2 secs Computing kpt #: 244 total cpu time spent up to now is 77.4 secs Computing kpt #: 245 total cpu time spent up to now is 77.7 secs Computing kpt #: 246 total cpu time spent up to now is 78.0 secs Computing kpt #: 247 total cpu time spent up to now is 78.3 secs Computing kpt #: 248 total cpu time spent up to now is 78.6 secs Computing kpt #: 249 total cpu time spent up to now is 78.9 secs Computing kpt #: 250 total cpu time spent up to now is 79.1 secs Computing kpt #: 251 total cpu time spent up to now is 79.4 secs Computing kpt #: 252 total cpu time spent up to now is 79.7 secs Computing kpt #: 253 total cpu time spent up to now is 80.0 secs Computing kpt #: 254 total cpu time spent up to now is 80.2 secs Computing kpt #: 255 total cpu time spent up to now is 80.5 secs Computing kpt #: 256 total cpu time spent up to now is 80.8 secs Computing kpt #: 257 total cpu time spent up to now is 81.1 secs Computing kpt #: 258 total cpu time spent up to now is 81.3 secs Computing kpt #: 259 total cpu time spent up to now is 81.6 secs Computing kpt #: 260 total cpu time spent up to now is 81.8 secs Computing kpt #: 261 total cpu time spent up to now is 82.1 secs Computing kpt #: 262 total cpu time spent up to now is 82.4 secs Computing kpt #: 263 total cpu time spent up to now is 82.6 secs Computing kpt #: 264 total cpu time spent up to now is 82.9 secs Computing kpt #: 265 total cpu time spent up to now is 83.2 secs Computing kpt #: 266 total cpu time spent up to now is 83.5 secs Computing kpt #: 267 total cpu time spent up to now is 83.8 secs Computing kpt #: 268 total cpu time spent up to now is 84.1 secs Computing kpt #: 269 total cpu time spent up to now is 84.4 secs Computing kpt #: 270 total cpu time spent up to now is 84.7 secs Computing kpt #: 271 total cpu time spent up to now is 85.0 secs Computing kpt #: 272 total cpu time spent up to now is 85.4 secs Computing kpt #: 273 total cpu time spent up to now is 85.7 secs Computing kpt #: 274 total cpu time spent up to now is 86.1 secs Computing kpt #: 275 total cpu time spent up to now is 86.4 secs Computing kpt #: 276 total cpu time spent up to now is 86.8 secs Computing kpt #: 277 total cpu time spent up to now is 87.2 secs Computing kpt #: 278 total cpu time spent up to now is 87.5 secs Computing kpt #: 279 total cpu time spent up to now is 87.8 secs Computing kpt #: 280 total cpu time spent up to now is 88.0 secs Computing kpt #: 281 total cpu time spent up to now is 88.3 secs Computing kpt #: 282 total cpu time spent up to now is 88.6 secs Computing kpt #: 283 total cpu time spent up to now is 88.8 secs Computing kpt #: 284 total cpu time spent up to now is 89.1 secs Computing kpt #: 285 total cpu time spent up to now is 89.3 secs Computing kpt #: 286 total cpu time spent up to now is 89.6 secs Computing kpt #: 287 total cpu time spent up to now is 89.9 secs Computing kpt #: 288 total cpu time spent up to now is 90.1 secs Computing kpt #: 289 total cpu time spent up to now is 90.4 secs Computing kpt #: 290 total cpu time spent up to now is 90.6 secs Computing kpt #: 291 total cpu time spent up to now is 90.9 secs Computing kpt #: 292 total cpu time spent up to now is 91.2 secs Computing kpt #: 293 total cpu time spent up to now is 91.4 secs Computing kpt #: 294 total cpu time spent up to now is 91.7 secs Computing kpt #: 295 total cpu time spent up to now is 92.0 secs Computing kpt #: 296 total cpu time spent up to now is 92.3 secs Computing kpt #: 297 total cpu time spent up to now is 92.7 secs Computing kpt #: 298 total cpu time spent up to now is 93.0 secs Computing kpt #: 299 total cpu time spent up to now is 93.4 secs Computing kpt #: 300 total cpu time spent up to now is 93.7 secs Computing kpt #: 301 total cpu time spent up to now is 94.1 secs Computing kpt #: 302 total cpu time spent up to now is 94.5 secs Computing kpt #: 303 total cpu time spent up to now is 94.8 secs Computing kpt #: 304 total cpu time spent up to now is 95.2 secs Computing kpt #: 305 total cpu time spent up to now is 95.5 secs Computing kpt #: 306 total cpu time spent up to now is 95.9 secs Computing kpt #: 307 total cpu time spent up to now is 96.2 secs Computing kpt #: 308 total cpu time spent up to now is 96.6 secs Computing kpt #: 309 total cpu time spent up to now is 96.9 secs Computing kpt #: 310 total cpu time spent up to now is 97.3 secs Computing kpt #: 311 total cpu time spent up to now is 97.6 secs Computing kpt #: 312 total cpu time spent up to now is 97.9 secs Computing kpt #: 313 total cpu time spent up to now is 98.3 secs Computing kpt #: 314 total cpu time spent up to now is 98.6 secs Computing kpt #: 315 total cpu time spent up to now is 98.9 secs Computing kpt #: 316 total cpu time spent up to now is 99.2 secs Computing kpt #: 317 total cpu time spent up to now is 99.6 secs Computing kpt #: 318 total cpu time spent up to now is 99.9 secs Computing kpt #: 319 total cpu time spent up to now is 100.2 secs Computing kpt #: 320 total cpu time spent up to now is 100.6 secs Computing kpt #: 321 total cpu time spent up to now is 100.9 secs Computing kpt #: 322 total cpu time spent up to now is 101.3 secs Computing kpt #: 323 total cpu time spent up to now is 101.6 secs Computing kpt #: 324 total cpu time spent up to now is 101.8 secs Computing kpt #: 325 total cpu time spent up to now is 102.1 secs Computing kpt #: 326 total cpu time spent up to now is 102.4 secs Computing kpt #: 327 total cpu time spent up to now is 102.6 secs ethr = 2.78E-08, avg # of iterations = 21.4 total cpu time spent up to now is 102.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3923 PWs) bands (ev): -10.9991 -10.9991 -10.7094 -10.7094 0.2030 0.2030 0.4467 0.4467 0.5011 0.5011 0.5312 0.5312 0.6477 0.6477 2.7038 2.7038 3.0702 3.0702 3.3307 3.3307 3.4682 3.4682 3.6088 3.6088 3.6871 3.6871 3.8753 3.8753 5.0664 5.0664 5.1150 5.1150 5.1426 5.1426 5.1873 5.1873 5.6216 5.6216 7.4811 7.4811 10.5704 10.5704 11.1444 11.1444 k = 0.0111 0.0064-0.0000 ( 3919 PWs) bands (ev): -10.9987 -10.9987 -10.7091 -10.7091 0.2028 0.2028 0.4456 0.4456 0.5008 0.5008 0.5313 0.5313 0.6469 0.6469 2.7027 2.7027 3.0704 3.0704 3.3310 3.3310 3.4684 3.4684 3.6093 3.6093 3.6875 3.6875 3.8752 3.8752 5.0582 5.0582 5.1075 5.1075 5.1413 5.1413 5.1852 5.1852 5.6358 5.6358 7.4866 7.4866 10.5669 10.5669 11.1439 11.1439 k = 0.0222 0.0128-0.0000 ( 3921 PWs) bands (ev): -10.9976 -10.9976 -10.7084 -10.7084 0.2021 0.2021 0.4420 0.4420 0.4997 0.4997 0.5318 0.5318 0.6447 0.6447 2.6994 2.6994 3.0710 3.0710 3.3315 3.3315 3.4688 3.4688 3.6108 3.6108 3.6889 3.6889 3.8752 3.8752 5.0311 5.0311 5.0922 5.0922 5.1355 5.1355 5.1789 5.1789 5.6750 5.6750 7.5031 7.5031 10.5565 10.5565 11.1395 11.1395 k = 0.0333 0.0192-0.0000 ( 3925 PWs) bands (ev): -10.9956 -10.9956 -10.7071 -10.7071 0.2008 0.2008 0.4359 0.4359 0.4977 0.4977 0.5328 0.5328 0.6413 0.6413 2.6939 2.6939 3.0721 3.0721 3.3324 3.3324 3.4697 3.4697 3.6131 3.6131 3.6914 3.6914 3.8752 3.8752 4.9869 4.9869 5.0755 5.0755 5.1239 5.1239 5.1693 5.1693 5.7325 5.7325 7.5301 7.5301 10.5393 10.5393 11.1263 11.1263 k = 0.0444 0.0257-0.0000 ( 3925 PWs) bands (ev): -10.9928 -10.9928 -10.7053 -10.7053 0.1989 0.1989 0.4271 0.4271 0.4946 0.4946 0.5346 0.5346 0.6372 0.6372 2.6864 2.6864 3.0735 3.0735 3.3337 3.3337 3.4709 3.4709 3.6160 3.6160 3.6951 3.6951 3.8752 3.8752 4.9324 4.9324 5.0566 5.0566 5.1058 5.1058 5.1572 5.1572 5.8022 5.8022 7.5670 7.5670 10.5154 10.5154 11.1023 11.1023 k = 0.0556 0.0321-0.0000 ( 3921 PWs) bands (ev): -10.9893 -10.9893 -10.7031 -10.7031 0.1959 0.1959 0.4154 0.4154 0.4903 0.4903 0.5372 0.5372 0.6330 0.6330 2.6769 2.6769 3.0752 3.0752 3.3353 3.3353 3.4725 3.4725 3.6193 3.6193 3.7001 3.7001 3.8751 3.8751 4.8726 4.8726 5.0346 5.0346 5.0818 5.0818 5.1431 5.1431 5.8800 5.8800 7.6131 7.6131 10.4849 10.4849 11.0695 11.0695 k = 0.0667 0.0385-0.0000 ( 3919 PWs) bands (ev): -10.9850 -10.9850 -10.7004 -10.7004 0.1918 0.1918 0.4005 0.4005 0.4849 0.4849 0.5406 0.5406 0.6294 0.6294 2.6655 2.6655 3.0773 3.0773 3.3371 3.3371 3.4747 3.4747 3.6225 3.6225 3.7067 3.7067 3.8750 3.8750 4.8103 4.8103 5.0090 5.0090 5.0527 5.0527 5.1269 5.1269 5.9635 5.9635 7.6673 7.6673 10.4481 10.4481 11.0307 11.0307 k = 0.0778 0.0449-0.0000 ( 3911 PWs) bands (ev): -10.9799 -10.9799 -10.6972 -10.6972 0.1860 0.1860 0.3823 0.3823 0.4787 0.4787 0.5446 0.5446 0.6270 0.6270 2.6525 2.6525 3.0796 3.0796 3.3392 3.3392 3.4774 3.4774 3.6255 3.6255 3.7148 3.7148 3.8748 3.8748 4.7470 4.7470 4.9795 4.9795 5.0202 5.0202 5.1084 5.1084 6.0511 6.0511 7.7288 7.7288 10.4052 10.4052 10.9880 10.9880 k = 0.0889 0.0513-0.0000 ( 3919 PWs) bands (ev): -10.9742 -10.9742 -10.6936 -10.6936 0.1781 0.1781 0.3610 0.3610 0.4720 0.4720 0.5493 0.5493 0.6262 0.6262 2.6378 2.6378 3.0822 3.0822 3.3415 3.3415 3.4808 3.4808 3.6279 3.6279 3.7245 3.7245 3.8744 3.8744 4.6838 4.6838 4.9458 4.9458 4.9854 4.9854 5.0873 5.0873 6.1416 6.1416 7.7963 7.7963 10.3564 10.3564 10.9435 10.9435 k = 0.1000 0.0577-0.0000 ( 3915 PWs) bands (ev): -10.9677 -10.9677 -10.6895 -10.6895 0.1676 0.1676 0.3366 0.3366 0.4652 0.4652 0.5546 0.5546 0.6273 0.6273 2.6217 2.6217 3.0850 3.0850 3.3438 3.3438 3.4850 3.4850 3.6300 3.6300 3.7357 3.7357 3.8738 3.8738 4.6210 4.6210 4.9082 4.9082 4.9495 4.9495 5.0637 5.0637 6.2344 6.2344 7.8689 7.8689 10.3021 10.3021 10.8987 10.8987 k = 0.1111 0.0642-0.0000 ( 3919 PWs) bands (ev): -10.9605 -10.9605 -10.6851 -10.6851 0.1539 0.1539 0.3095 0.3095 0.4587 0.4587 0.5605 0.5605 0.6304 0.6304 2.6043 2.6043 3.0880 3.0880 3.3461 3.3461 3.4900 3.4900 3.6315 3.6315 3.7482 3.7482 3.8730 3.8730 4.5592 4.5592 4.8672 4.8672 4.9128 4.9128 5.0375 5.0375 6.3288 6.3288 7.9453 7.9453 10.2426 10.2426 10.8552 10.8552 k = 0.1222 0.0706-0.0000 ( 3915 PWs) bands (ev): -10.9527 -10.9527 -10.6803 -10.6803 0.1366 0.1366 0.2802 0.2802 0.4531 0.4531 0.5671 0.5671 0.6353 0.6353 2.5857 2.5857 3.0912 3.0912 3.3483 3.3483 3.4958 3.4958 3.6326 3.6326 3.7617 3.7617 3.8720 3.8720 4.4984 4.4984 4.8238 4.8238 4.8753 4.8753 5.0090 5.0090 6.4242 6.4242 8.0246 8.0246 10.1783 10.1783 10.8143 10.8143 k = 0.1333 0.0770-0.0000 ( 3915 PWs) bands (ev): -10.9442 -10.9442 -10.6751 -10.6751 0.1151 0.1151 0.2492 0.2492 0.4487 0.4487 0.5744 0.5744 0.6418 0.6418 2.5660 2.5660 3.0945 3.0945 3.3504 3.3504 3.5027 3.5027 3.6333 3.6333 3.7761 3.7761 3.8706 3.8706 4.4388 4.4388 4.7788 4.7788 4.8369 4.8369 4.9782 4.9782 6.5203 6.5203 8.1055 8.1055 10.1096 10.1096 10.7775 10.7775 k = 0.1444 0.0834-0.0000 ( 3917 PWs) bands (ev): -10.9352 -10.9352 -10.6696 -10.6696 0.0893 0.0893 0.2170 0.2170 0.4457 0.4457 0.5826 0.5826 0.6498 0.6498 2.5454 2.5454 3.0979 3.0979 3.3522 3.3522 3.5105 3.5105 3.6337 3.6337 3.7911 3.7911 3.8689 3.8689 4.3806 4.3806 4.7330 4.7330 4.7976 4.7976 4.9453 4.9453 6.6164 6.6164 8.1868 8.1868 10.0368 10.0368 10.7461 10.7461 k = 0.1556 0.0898-0.0000 ( 3913 PWs) bands (ev): -10.9255 -10.9255 -10.6638 -10.6638 0.0591 0.0591 0.1842 0.1842 0.4443 0.4443 0.5915 0.5915 0.6591 0.6591 2.5240 2.5240 3.1014 3.1014 3.3537 3.3537 3.5193 3.5193 3.6338 3.6338 3.8062 3.8062 3.8670 3.8670 4.3239 4.3239 4.6871 4.6871 4.7575 4.7575 4.9106 4.9106 6.7123 6.7123 8.2673 8.2673 9.9604 9.9604 10.7214 10.7214 k = 0.1667 0.0962-0.0000 ( 3911 PWs) bands (ev): -10.9154 -10.9154 -10.6577 -10.6577 0.0247 0.0247 0.1511 0.1511 0.4443 0.4443 0.6013 0.6013 0.6695 0.6695 2.5019 2.5019 3.1049 3.1049 3.3550 3.3550 3.5290 3.5290 3.6336 3.6336 3.8209 3.8209 3.8652 3.8652 4.2686 4.2686 4.6415 4.6415 4.7168 4.7168 4.8742 4.8742 6.8074 6.8074 8.3457 8.3457 9.8809 9.8809 10.7046 10.7046 k = 0.1778 0.1026-0.0000 ( 3901 PWs) bands (ev): -10.9047 -10.9047 -10.6515 -10.6515 -0.0134 -0.0134 0.1178 0.1178 0.4457 0.4457 0.6119 0.6119 0.6809 0.6809 2.4791 2.4791 3.1086 3.1086 3.3559 3.3559 3.5397 3.5397 3.6332 3.6332 3.8335 3.8335 3.8649 3.8649 4.2150 4.2150 4.5966 4.5966 4.6755 4.6755 4.8365 4.8365 6.9013 6.9013 8.4209 8.4209 9.7986 9.7986 10.6969 10.6969 k = 0.1889 0.1091-0.0000 ( 3909 PWs) bands (ev): -10.8936 -10.8936 -10.6450 -10.6450 -0.0546 -0.0546 0.0843 0.0843 0.4483 0.4483 0.6233 0.6233 0.6932 0.6932 2.4558 2.4558 3.1122 3.1122 3.3564 3.3564 3.5510 3.5510 3.6326 3.6326 3.8403 3.8403 3.8692 3.8692 4.1633 4.1633 4.5530 4.5530 4.6340 4.6340 4.7975 4.7975 6.9934 6.9934 8.4916 8.4916 9.7141 9.7141 10.6995 10.6995 k = 0.2000 0.1155-0.0000 ( 3909 PWs) bands (ev): -10.8820 -10.8820 -10.6384 -10.6384 -0.0983 -0.0983 0.0507 0.0507 0.4519 0.4519 0.6355 0.6355 0.7064 0.7064 2.4320 2.4320 3.1158 3.1158 3.3567 3.3567 3.5630 3.5630 3.6317 3.6317 3.8398 3.8398 3.8794 3.8794 4.1139 4.1139 4.5108 4.5108 4.5924 4.5924 4.7575 4.7575 7.0835 7.0835 8.5567 8.5567 9.6276 9.6276 10.7135 10.7135 k = 0.2111 0.1219-0.0000 ( 3909 PWs) bands (ev): -10.8701 -10.8701 -10.6316 -10.6316 -0.1438 -0.1438 0.0170 0.0170 0.4563 0.4563 0.6483 0.6483 0.7204 0.7204 2.4078 2.4078 3.1194 3.1194 3.3566 3.3566 3.5754 3.5754 3.6307 3.6307 3.8353 3.8353 3.8911 3.8911 4.0675 4.0675 4.4704 4.4704 4.5509 4.5509 4.7168 4.7168 7.1709 7.1709 8.6155 8.6155 9.5397 9.5397 10.7394 10.7394 k = 0.2222 0.1283-0.0000 ( 3917 PWs) bands (ev): -10.8579 -10.8579 -10.6248 -10.6248 -0.1905 -0.1905 -0.0169 -0.0169 0.4614 0.4614 0.6617 0.6617 0.7351 0.7351 2.3832 2.3832 3.1230 3.1230 3.3563 3.3563 3.5878 3.5878 3.6294 3.6294 3.8289 3.8289 3.9003 3.9003 4.0264 4.0264 4.4320 4.4320 4.5097 4.5097 4.6755 4.6755 7.2552 7.2552 8.6674 8.6674 9.4509 9.4509 10.7776 10.7776 k = 0.2333 0.1347-0.0000 ( 3919 PWs) bands (ev): -10.8454 -10.8454 -10.6179 -10.6179 -0.2381 -0.2381 -0.0507 -0.0507 0.4671 0.4671 0.6756 0.6756 0.7506 0.7506 2.3584 2.3584 3.1266 3.1266 3.3557 3.3557 3.5998 3.5998 3.6281 3.6281 3.8213 3.8213 3.9009 3.9009 3.9961 3.9961 4.3957 4.3957 4.4693 4.4693 4.6339 4.6339 7.3360 7.3360 8.7121 8.7121 9.3614 9.3614 10.8282 10.8282 k = 0.2444 0.1411-0.0000 ( 3913 PWs) bands (ev): -10.8327 -10.8327 -10.6111 -10.6111 -0.2861 -0.2861 -0.0845 -0.0845 0.4733 0.4733 0.6900 0.6900 0.7667 0.7667 2.3335 2.3335 3.1302 3.1302 3.3550 3.3550 3.6103 3.6103 3.6272 3.6272 3.8127 3.8127 3.8850 3.8850 3.9846 3.9846 4.3617 4.3617 4.4299 4.4299 4.5923 4.5923 7.4128 7.4128 8.7498 8.7498 9.2718 9.2718 10.8907 10.8907 k = 0.2556 0.1475-0.0000 ( 3903 PWs) bands (ev): -10.8198 -10.8198 -10.6043 -10.6043 -0.3341 -0.3341 -0.1182 -0.1182 0.4797 0.4797 0.7046 0.7046 0.7836 0.7836 2.3084 2.3084 3.1338 3.1338 3.3541 3.3541 3.6162 3.6162 3.6289 3.6289 3.8027 3.8027 3.8570 3.8570 3.9885 3.9885 4.3297 4.3297 4.3920 4.3920 4.5507 4.5507 7.4852 7.4852 8.7809 8.7809 9.1826 9.1826 10.9643 10.9643 k = 0.2667 0.1540-0.0000 ( 3895 PWs) bands (ev): -10.8067 -10.8067 -10.5976 -10.5976 -0.3819 -0.3819 -0.1514 -0.1514 0.4865 0.4865 0.7195 0.7195 0.8010 0.8010 2.2832 2.2832 3.1372 3.1372 3.3529 3.3529 3.6154 3.6154 3.6344 3.6344 3.7886 3.7886 3.8298 3.8298 3.9987 3.9987 4.2992 4.2992 4.3564 4.3564 4.5094 4.5094 7.5529 7.5529 8.8060 8.8060 9.0941 9.0941 11.0478 11.0478 k = 0.2778 0.1604-0.0000 ( 3895 PWs) bands (ev): -10.7936 -10.7936 -10.5910 -10.5910 -0.4291 -0.4291 -0.1842 -0.1842 0.4934 0.4934 0.7344 0.7344 0.8190 0.8190 2.2580 2.2580 3.1406 3.1406 3.3517 3.3517 3.6113 3.6113 3.6388 3.6388 3.7648 3.7648 3.8143 3.8143 4.0110 4.0110 4.2695 4.2695 4.3239 4.3239 4.4686 4.4686 7.6156 7.6156 8.8254 8.8254 9.0072 9.0072 11.1400 11.1400 k = 0.2889 0.1668-0.0000 ( 3895 PWs) bands (ev): -10.7805 -10.7805 -10.5846 -10.5846 -0.4754 -0.4754 -0.2164 -0.2164 0.5004 0.5004 0.7494 0.7494 0.8376 0.8376 2.2328 2.2328 3.1439 3.1439 3.3503 3.3503 3.6050 3.6050 3.6395 3.6395 3.7349 3.7349 3.8100 3.8100 4.0238 4.0238 4.2398 4.2398 4.2956 4.2956 4.4285 4.4285 7.6731 7.6731 8.8384 8.8384 8.9240 8.9240 11.2393 11.2393 k = 0.3000 0.1732-0.0000 ( 3893 PWs) bands (ev): -10.7674 -10.7674 -10.5784 -10.5784 -0.5207 -0.5207 -0.2478 -0.2478 0.5074 0.5074 0.7642 0.7642 0.8567 0.8567 2.2078 2.2078 3.1470 3.1470 3.3488 3.3488 3.5964 3.5964 3.6352 3.6352 3.7060 3.7060 3.8122 3.8122 4.0364 4.0364 4.2097 4.2097 4.2720 4.2720 4.3893 4.3893 7.7252 7.7252 8.8198 8.8198 8.8706 8.8706 11.3436 11.3436 k = 0.3111 0.1796-0.0000 ( 3897 PWs) bands (ev): -10.7545 -10.7545 -10.5725 -10.5725 -0.5647 -0.5647 -0.2784 -0.2784 0.5144 0.5144 0.7788 0.7788 0.8761 0.8761 2.1829 2.1829 3.1501 3.1501 3.3472 3.3472 3.5852 3.5852 3.6240 3.6240 3.6827 3.6827 3.8189 3.8189 4.0480 4.0480 4.1796 4.1796 4.2529 4.2529 4.3512 4.3512 7.7720 7.7720 8.7460 8.7460 8.8721 8.8721 11.4492 11.4492 k = 0.3222 0.1860-0.0000 ( 3909 PWs) bands (ev): -10.7417 -10.7417 -10.5669 -10.5669 -0.6073 -0.6073 -0.3079 -0.3079 0.5214 0.5214 0.7931 0.7931 0.8958 0.8958 2.1583 2.1583 3.1530 3.1530 3.3455 3.3455 3.5712 3.5712 3.6050 3.6050 3.6676 3.6676 3.8286 3.8286 4.0576 4.0576 4.1510 4.1510 4.2375 4.2375 4.3143 4.3143 7.8135 7.8135 8.6672 8.6672 8.8789 8.8789 11.5342 11.5342 k = 0.3333 0.1925-0.0000 ( 3903 PWs) bands (ev): -10.7291 -10.7291 -10.5616 -10.5616 -0.6482 -0.6482 -0.3363 -0.3363 0.5282 0.5282 0.8071 0.8071 0.9158 0.9158 2.1341 2.1341 3.1558 3.1558 3.3438 3.3438 3.5548 3.5548 3.5813 3.5813 3.6589 3.6589 3.8406 3.8406 4.0630 4.0630 4.1265 4.1265 4.2255 4.2255 4.2789 4.2789 7.8500 7.8500 8.5902 8.5902 8.8854 8.8854 11.5867 11.5867 k = 0.3444 0.1989-0.0000 ( 3903 PWs) bands (ev): -10.7168 -10.7168 -10.5566 -10.5566 -0.6872 -0.6872 -0.3634 -0.3634 0.5348 0.5348 0.8206 0.8206 0.9358 0.9358 2.1102 2.1102 3.1586 3.1586 3.3419 3.3419 3.5362 3.5362 3.5566 3.5566 3.6535 3.6535 3.8536 3.8536 4.0585 4.0585 4.1117 4.1117 4.2163 4.2163 4.2452 4.2452 7.8815 7.8815 8.5160 8.5160 8.8911 8.8911 11.6367 11.6367 k = 0.3556 0.2053-0.0000 ( 3903 PWs) bands (ev): -10.7048 -10.7048 -10.5521 -10.5521 -0.7242 -0.7242 -0.3891 -0.3891 0.5412 0.5412 0.8335 0.8335 0.9558 0.9558 2.0870 2.0870 3.1611 3.1611 3.3401 3.3401 3.5160 3.5160 3.5331 3.5331 3.6497 3.6497 3.8672 3.8672 4.0420 4.0420 4.1088 4.1088 4.2095 4.2095 4.2141 4.2141 7.9086 7.9086 8.4450 8.4450 8.8963 8.8963 11.6890 11.6890 k = 0.3667 0.2117-0.0000 ( 3895 PWs) bands (ev): -10.6933 -10.6933 -10.5479 -10.5479 -0.7591 -0.7591 -0.4134 -0.4134 0.5474 0.5474 0.8459 0.8459 0.9756 0.9756 2.0644 2.0644 3.1636 3.1636 3.3381 3.3381 3.4949 3.4949 3.5114 3.5114 3.6469 3.6469 3.8807 3.8807 4.0205 4.0205 4.1101 4.1101 4.1846 4.1846 4.2064 4.2064 7.9315 7.9315 8.3777 8.3777 8.9008 8.9008 11.7435 11.7435 k = 0.3778 0.2181-0.0000 ( 3901 PWs) bands (ev): -10.6822 -10.6822 -10.5442 -10.5442 -0.7917 -0.7917 -0.4361 -0.4361 0.5533 0.5533 0.8576 0.8576 0.9950 0.9950 2.0425 2.0425 3.1658 3.1658 3.3359 3.3359 3.4741 3.4741 3.4912 3.4912 3.6447 3.6447 3.8934 3.8934 3.9989 3.9989 4.1097 4.1097 4.1601 4.1601 4.2051 4.2051 7.9507 7.9507 8.3144 8.3144 8.9050 8.9050 11.7999 11.7999 k = 0.3889 0.2245-0.0000 ( 3909 PWs) bands (ev): -10.6717 -10.6717 -10.5410 -10.5410 -0.8219 -0.8219 -0.4571 -0.4571 0.5588 0.5588 0.8685 0.8685 1.0138 1.0138 2.0216 2.0216 3.1679 3.1679 3.3337 3.3337 3.4544 3.4544 3.4722 3.4722 3.6429 3.6429 3.9044 3.9044 3.9794 3.9794 4.1028 4.1028 4.1432 4.1432 4.2061 4.2061 7.9666 7.9666 8.2554 8.2554 8.9088 8.9088 11.8571 11.8571 k = 0.4000 0.2309-0.0000 ( 3905 PWs) bands (ev): -10.6617 -10.6617 -10.5382 -10.5382 -0.8495 -0.8495 -0.4763 -0.4763 0.5639 0.5639 0.8787 0.8787 1.0318 1.0318 2.0017 2.0017 3.1698 3.1698 3.3314 3.3314 3.4366 3.4366 3.4546 3.4546 3.6414 3.6414 3.9118 3.9118 3.9641 3.9641 4.0877 4.0877 4.1356 4.1356 4.2091 4.2091 7.9795 7.9795 8.2011 8.2011 8.9122 8.9122 11.9144 11.9144 k = 0.4111 0.2374-0.0000 ( 3905 PWs) bands (ev): -10.6525 -10.6525 -10.5358 -10.5358 -0.8745 -0.8745 -0.4938 -0.4938 0.5686 0.5686 0.8879 0.8879 1.0489 1.0489 1.9832 1.9832 3.1716 3.1716 3.3288 3.3288 3.4206 3.4206 3.4383 3.4383 3.6402 3.6402 3.9119 3.9119 3.9568 3.9568 4.0695 4.0695 4.1326 4.1326 4.2132 4.2132 7.9899 7.9899 8.1517 8.1517 8.9153 8.9153 11.9708 11.9708 k = 0.4222 0.2438-0.0000 ( 3907 PWs) bands (ev): -10.6441 -10.6441 -10.5339 -10.5339 -0.8968 -0.8968 -0.5093 -0.5093 0.5728 0.5728 0.8962 0.8962 1.0647 1.0647 1.9661 1.9661 3.1731 3.1731 3.3259 3.3259 3.4069 3.4069 3.4235 3.4235 3.6391 3.6391 3.9041 3.9041 3.9580 3.9580 4.0519 4.0519 4.1308 4.1308 4.2181 4.2181 7.9981 7.9981 8.1076 8.1076 8.9180 8.9180 12.0251 12.0251 k = 0.4333 0.2502-0.0000 ( 3899 PWs) bands (ev): -10.6365 -10.6365 -10.5324 -10.5324 -0.9163 -0.9163 -0.5229 -0.5229 0.5765 0.5765 0.9036 0.9036 1.0792 1.0792 1.9506 1.9506 3.1745 3.1745 3.3229 3.3229 3.3955 3.3955 3.4104 3.4104 3.6383 3.6383 3.8933 3.8933 3.9628 3.9628 4.0366 4.0366 4.1293 4.1293 4.2232 4.2232 8.0040 8.0040 8.0692 8.0692 8.9204 8.9204 12.0761 12.0761 k = 0.4444 0.2566-0.0000 ( 3897 PWs) bands (ev): -10.6298 -10.6298 -10.5312 -10.5312 -0.9329 -0.9329 -0.5345 -0.5345 0.5798 0.5798 0.9099 0.9099 1.0919 1.0919 1.9371 1.9371 3.1758 3.1758 3.3197 3.3197 3.3863 3.3863 3.3990 3.3990 3.6376 3.6376 3.8826 3.8826 3.9674 3.9674 4.0243 4.0243 4.1281 4.1281 4.2281 4.2281 8.0069 8.0069 8.0381 8.0381 8.9224 8.9224 12.1225 12.1225 k = 0.4556 0.2630-0.0000 ( 3897 PWs) bands (ev): -10.6242 -10.6242 -10.5304 -10.5304 -0.9466 -0.9466 -0.5440 -0.5440 0.5824 0.5824 0.9152 0.9152 1.1028 1.1028 1.9256 1.9256 3.1767 3.1767 3.3166 3.3166 3.3794 3.3794 3.3895 3.3895 3.6370 3.6370 3.8733 3.8733 3.9701 3.9701 4.0155 4.0155 4.1269 4.1269 4.2324 4.2324 7.9993 7.9993 8.0219 8.0219 8.9241 8.9241 12.1631 12.1631 k = 0.4667 0.2694-0.0000 ( 3894 PWs) bands (ev): -10.6197 -10.6197 -10.5299 -10.5299 -0.9573 -0.9573 -0.5515 -0.5515 0.5845 0.5845 0.9193 0.9193 1.1115 1.1115 1.9164 1.9164 3.1775 3.1775 3.3139 3.3139 3.3745 3.3745 3.3819 3.3819 3.6366 3.6366 3.8658 3.8658 3.9707 3.9707 4.0106 4.0106 4.1259 4.1259 4.2361 4.2361 7.9817 7.9817 8.0207 8.0207 8.9254 8.9254 12.1965 12.1965 k = 0.4778 0.2758-0.0000 ( 3888 PWs) bands (ev): -10.6164 -10.6164 -10.5295 -10.5295 -0.9649 -0.9649 -0.5568 -0.5568 0.5860 0.5860 0.9223 0.9223 1.1178 1.1178 1.9097 1.9097 3.1781 3.1781 3.3116 3.3116 3.3714 3.3714 3.3763 3.3763 3.6363 3.6363 3.8605 3.8605 3.9696 3.9696 4.0086 4.0086 4.1252 4.1252 4.2387 4.2387 7.9670 7.9670 8.0217 8.0217 8.9263 8.9263 12.2214 12.2214 k = 0.4889 0.2823-0.0000 ( 3892 PWs) bands (ev): -10.6144 -10.6144 -10.5293 -10.5293 -0.9695 -0.9695 -0.5600 -0.5600 0.5869 0.5869 0.9240 0.9240 1.1217 1.1217 1.9057 1.9057 3.1785 3.1785 3.3101 3.3101 3.3699 3.3699 3.3726 3.3726 3.6361 3.6361 3.8571 3.8571 3.9683 3.9683 4.0081 4.0081 4.1248 4.1248 4.2404 4.2404 7.9580 7.9580 8.0225 8.0225 8.9268 8.9268 12.2368 12.2368 k = 0.5000 0.2887-0.0000 ( 3904 PWs) bands (ev): -10.6137 -10.6137 -10.5293 -10.5293 -0.9711 -0.9711 -0.5611 -0.5611 0.5872 0.5872 0.9246 0.9246 1.1230 1.1230 1.9043 1.9043 3.1786 3.1786 3.3096 3.3096 3.3695 3.3695 3.3711 3.3711 3.6360 3.6360 3.8560 3.8560 3.9677 3.9677 4.0080 4.0080 4.1246 4.1246 4.2409 4.2409 7.9549 7.9549 8.0227 8.0227 8.9270 8.9270 12.2420 12.2420 k = 0.5000 0.2887-0.0000 ( 3904 PWs) bands (ev): -10.6137 -10.6137 -10.5293 -10.5293 -0.9711 -0.9711 -0.5611 -0.5611 0.5872 0.5872 0.9246 0.9246 1.1230 1.1230 1.9043 1.9043 3.1786 3.1786 3.3096 3.3096 3.3695 3.3695 3.3711 3.3711 3.6360 3.6360 3.8560 3.8560 3.9677 3.9677 4.0080 4.0080 4.1246 4.1246 4.2409 4.2409 7.9549 7.9549 8.0227 8.0227 8.9270 8.9270 12.2420 12.2420 k = 0.4936 0.2998-0.0000 ( 3896 PWs) bands (ev): -10.6135 -10.6135 -10.5292 -10.5292 -0.9706 -0.9706 -0.5602 -0.5602 0.5860 0.5860 0.9230 0.9230 1.1235 1.1235 1.9034 1.9034 3.1785 3.1785 3.3095 3.3095 3.3642 3.3642 3.3760 3.3760 3.6357 3.6357 3.8545 3.8545 3.9676 3.9676 4.0072 4.0072 4.1253 4.1253 4.2412 4.2412 7.9535 7.9535 8.0281 8.0281 8.9336 8.9336 12.2410 12.2410 k = 0.4872 0.3109-0.0000 ( 3896 PWs) bands (ev): -10.6130 -10.6130 -10.5291 -10.5291 -0.9692 -0.9692 -0.5575 -0.5575 0.5823 0.5823 0.9182 0.9182 1.1251 1.1251 1.9009 1.9009 3.1783 3.1783 3.3089 3.3089 3.3580 3.3580 3.3808 3.3808 3.6346 3.6346 3.8501 3.8501 3.9669 3.9669 4.0051 4.0051 4.1272 4.1272 4.2420 4.2420 7.9492 7.9492 8.0442 8.0442 8.9532 8.9532 12.2381 12.2381 k = 0.4808 0.3220-0.0000 ( 3910 PWs) bands (ev): -10.6121 -10.6121 -10.5288 -10.5288 -0.9669 -0.9669 -0.5531 -0.5531 0.5761 0.5761 0.9101 0.9101 1.1277 1.1277 1.8967 1.8967 3.1780 3.1780 3.3074 3.3074 3.3522 3.3522 3.3849 3.3849 3.6327 3.6327 3.8429 3.8429 3.9646 3.9646 4.0030 4.0030 4.1300 4.1300 4.2432 4.2432 7.9416 7.9416 8.0710 8.0710 8.9858 8.9858 12.2333 12.2333 k = 0.4744 0.3331-0.0000 ( 3906 PWs) bands (ev): -10.6109 -10.6109 -10.5284 -10.5284 -0.9638 -0.9638 -0.5468 -0.5468 0.5676 0.5676 0.8990 0.8990 1.1315 1.1315 1.8908 1.8908 3.1776 3.1776 3.3042 3.3042 3.3478 3.3478 3.3881 3.3881 3.6300 3.6300 3.8333 3.8333 3.9598 3.9598 4.0026 4.0026 4.1336 4.1336 4.2448 4.2448 7.9310 7.9310 8.1082 8.1082 9.0309 9.0309 12.2268 12.2268 k = 0.4679 0.3442-0.0000 ( 3914 PWs) bands (ev): -10.6093 -10.6093 -10.5280 -10.5280 -0.9598 -0.9598 -0.5388 -0.5388 0.5568 0.5568 0.8848 0.8848 1.1363 1.1363 1.8833 1.8833 3.1771 3.1771 3.2985 3.2985 3.3455 3.3455 3.3904 3.3904 3.6263 3.6263 3.8216 3.8216 3.9520 3.9520 4.0045 4.0045 4.1376 4.1376 4.2468 4.2468 7.9174 7.9174 8.1552 8.1552 9.0883 9.0883 12.2190 12.2190 k = 0.4615 0.3553-0.0000 ( 3910 PWs) bands (ev): -10.6074 -10.6074 -10.5275 -10.5275 -0.9550 -0.9550 -0.5291 -0.5291 0.5438 0.5438 0.8677 0.8677 1.1422 1.1422 1.8743 1.8743 3.1767 3.1767 3.2903 3.2903 3.3454 3.3454 3.3919 3.3919 3.6218 3.6218 3.8084 3.8084 3.9421 3.9421 4.0086 4.0086 4.1418 4.1418 4.2490 4.2490 7.9010 7.9010 8.2113 8.2113 9.1573 9.1573 12.2100 12.2100 k = 0.4551 0.3664-0.0000 ( 3910 PWs) bands (ev): -10.6052 -10.6052 -10.5269 -10.5269 -0.9496 -0.9496 -0.5177 -0.5177 0.5287 0.5287 0.8479 0.8479 1.1492 1.1492 1.8638 1.8638 3.1761 3.1761 3.2799 3.2799 3.3469 3.3469 3.3925 3.3925 3.6162 3.6162 3.7943 3.7943 3.9309 3.9309 4.0143 4.0143 4.1463 4.1463 4.2513 4.2513 7.8821 7.8821 8.2756 8.2756 9.2375 9.2375 12.2005 12.2005 k = 0.4487 0.3775-0.0000 ( 3914 PWs) bands (ev): -10.6027 -10.6027 -10.5262 -10.5262 -0.9434 -0.9434 -0.5046 -0.5046 0.5118 0.5118 0.8254 0.8254 1.1574 1.1574 1.8519 1.8519 3.1756 3.1756 3.2681 3.2681 3.3494 3.3494 3.3925 3.3925 3.6096 3.6096 3.7798 3.7798 3.9187 3.9187 4.0212 4.0212 4.1510 4.1510 4.2536 4.2536 7.8607 7.8607 8.3471 8.3471 9.3281 9.3281 12.1907 12.1907 k = 0.4423 0.3886-0.0000 ( 3914 PWs) bands (ev): -10.6000 -10.6000 -10.5256 -10.5256 -0.9368 -0.9368 -0.4899 -0.4899 0.4932 0.4932 0.8005 0.8005 1.1667 1.1667 1.8387 1.8387 3.1752 3.1752 3.2553 3.2553 3.3523 3.3523 3.3919 3.3919 3.6019 3.6019 3.7653 3.7653 3.9063 3.9063 4.0290 4.0290 4.1559 4.1559 4.2560 4.2560 7.8373 7.8373 8.4248 8.4248 9.4287 9.4287 12.1814 12.1814 k = 0.4359 0.3997-0.0000 ( 3906 PWs) bands (ev): -10.5969 -10.5969 -10.5249 -10.5249 -0.9297 -0.9297 -0.4737 -0.4737 0.4730 0.4730 0.7735 0.7735 1.1771 1.1771 1.8242 1.8242 3.1748 3.1748 3.2419 3.2419 3.3551 3.3551 3.3911 3.3911 3.5930 3.5930 3.7514 3.7514 3.8939 3.8939 4.0374 4.0374 4.1612 4.1612 4.2584 4.2584 7.8121 7.8121 8.5076 8.5076 9.5384 9.5384 12.1730 12.1730 k = 0.4295 0.4108-0.0000 ( 3902 PWs) bands (ev): -10.5937 -10.5937 -10.5242 -10.5242 -0.9223 -0.9223 -0.4560 -0.4560 0.4516 0.4516 0.7445 0.7445 1.1886 1.1886 1.8085 1.8085 3.1744 3.1744 3.2282 3.2282 3.3572 3.3572 3.3905 3.3905 3.5831 3.5831 3.7384 3.7384 3.8817 3.8817 4.0460 4.0460 4.1670 4.1670 4.2607 4.2607 7.7855 7.7855 8.5942 8.5942 9.6565 9.6565 12.1663 12.1663 k = 0.4231 0.4219-0.0000 ( 3894 PWs) bands (ev): -10.5902 -10.5902 -10.5236 -10.5236 -0.9147 -0.9147 -0.4369 -0.4369 0.4292 0.4292 0.7140 0.7140 1.2012 1.2012 1.7918 1.7918 3.1741 3.1741 3.2144 3.2144 3.3578 3.3578 3.3907 3.3907 3.5725 3.5725 3.7266 3.7266 3.8698 3.8698 4.0548 4.0548 4.1733 4.1733 4.2630 4.2630 7.7576 7.7576 8.6833 8.6833 9.7822 9.7822 12.1621 12.1621 k = 0.4167 0.4330-0.0000 ( 3902 PWs) bands (ev): -10.5865 -10.5865 -10.5231 -10.5231 -0.9070 -0.9070 -0.4165 -0.4165 0.4059 0.4059 0.6823 0.6823 1.2150 1.2150 1.7740 1.7740 3.1738 3.1738 3.2006 3.2006 3.3565 3.3565 3.3922 3.3922 3.5613 3.5613 3.7158 3.7158 3.8583 3.8583 4.0633 4.0633 4.1801 4.1801 4.2651 4.2651 7.7290 7.7290 8.7735 8.7735 9.9149 9.9149 12.1608 12.1608 k = 0.4103 0.4441-0.0000 ( 3898 PWs) bands (ev): -10.5827 -10.5827 -10.5226 -10.5226 -0.8994 -0.8994 -0.3948 -0.3948 0.3820 0.3820 0.6499 0.6499 1.2298 1.2298 1.7553 1.7553 3.1736 3.1736 3.1871 3.1871 3.3533 3.3533 3.3950 3.3950 3.5499 3.5499 3.7063 3.7063 3.8475 3.8475 4.0714 4.0714 4.1876 4.1876 4.2672 4.2672 7.7000 7.7000 8.8634 8.8634 10.0537 10.0537 12.1634 12.1634 k = 0.4038 0.4552-0.0000 ( 3892 PWs) bands (ev): -10.5787 -10.5787 -10.5222 -10.5222 -0.8920 -0.8920 -0.3721 -0.3721 0.3577 0.3577 0.6172 0.6172 1.2456 1.2456 1.7357 1.7357 3.1725 3.1725 3.1750 3.1750 3.3486 3.3486 3.3986 3.3986 3.5385 3.5385 3.6978 3.6978 3.8374 3.8374 4.0788 4.0788 4.1958 4.1958 4.2692 4.2692 7.6709 7.6709 8.9514 8.9514 10.1978 10.1978 12.1701 12.1701 k = 0.3974 0.4663-0.0000 ( 3892 PWs) bands (ev): -10.5746 -10.5746 -10.5220 -10.5220 -0.8850 -0.8850 -0.3485 -0.3485 0.3330 0.3330 0.5848 0.5848 1.2624 1.2624 1.7154 1.7154 3.1614 3.1614 3.1736 3.1736 3.3429 3.3429 3.4028 3.4028 3.5275 3.5275 3.6903 3.6903 3.8280 3.8280 4.0855 4.0855 4.2045 4.2045 4.2711 4.2711 7.6423 7.6423 9.0362 9.0362 10.3461 10.3461 12.1807 12.1807 k = 0.3910 0.4774-0.0000 ( 3884 PWs) bands (ev): -10.5705 -10.5705 -10.5220 -10.5220 -0.8784 -0.8784 -0.3241 -0.3241 0.3082 0.3082 0.5533 0.5533 1.2803 1.2803 1.6944 1.6944 3.1498 3.1498 3.1736 3.1736 3.3367 3.3367 3.4074 3.4074 3.5171 3.5171 3.6838 3.6838 3.8193 3.8193 4.0913 4.0913 4.2136 4.2136 4.2730 4.2730 7.6144 7.6144 9.1162 9.1162 10.4977 10.4977 12.1930 12.1930 k = 0.3846 0.4885-0.0000 ( 3882 PWs) bands (ev): -10.5663 -10.5663 -10.5222 -10.5222 -0.8725 -0.8725 -0.2992 -0.2992 0.2833 0.2833 0.5234 0.5234 1.2991 1.2991 1.6727 1.6727 3.1390 3.1390 3.1736 3.1736 3.3302 3.3302 3.4119 3.4119 3.5073 3.5073 3.6780 3.6780 3.8114 3.8114 4.0963 4.0963 4.2228 4.2228 4.2747 4.2747 7.5878 7.5878 9.1900 9.1900 10.6513 10.6513 12.1935 12.1935 k = 0.3782 0.4996-0.0000 ( 3886 PWs) bands (ev): -10.5621 -10.5621 -10.5227 -10.5227 -0.8674 -0.8674 -0.2741 -0.2741 0.2584 0.2584 0.4957 0.4957 1.3187 1.3187 1.6504 1.6504 3.1291 3.1291 3.1736 3.1736 3.3237 3.3237 3.4165 3.4165 3.4982 3.4982 3.6729 3.6729 3.8043 3.8043 4.1004 4.1004 4.2318 4.2318 4.2765 4.2765 7.5629 7.5629 9.2565 9.2565 10.8051 10.8051 12.1659 12.1659 k = 0.3718 0.5107-0.0000 ( 3872 PWs) bands (ev): -10.5579 -10.5579 -10.5234 -10.5234 -0.8630 -0.8630 -0.2492 -0.2492 0.2338 0.2338 0.4709 0.4709 1.3393 1.3393 1.6276 1.6276 3.1204 3.1204 3.1738 3.1738 3.3175 3.3175 3.4209 3.4209 3.4900 3.4900 3.6686 3.6686 3.7982 3.7982 4.1039 4.1039 4.2402 4.2402 4.2783 4.2783 7.5401 7.5401 9.3148 9.3148 10.9571 10.9571 12.1293 12.1293 k = 0.3654 0.5218-0.0000 ( 3872 PWs) bands (ev): -10.5538 -10.5538 -10.5244 -10.5244 -0.8595 -0.8595 -0.2251 -0.2251 0.2097 0.2097 0.4496 0.4496 1.3606 1.3606 1.6043 1.6043 3.1128 3.1128 3.1739 3.1739 3.3118 3.3118 3.4252 3.4252 3.4826 3.4826 3.6649 3.6649 3.7928 3.7928 4.1067 4.1067 4.2475 4.2475 4.2803 4.2803 7.5198 7.5198 9.3640 9.3640 11.1038 11.1038 12.0946 12.0946 k = 0.3590 0.5329-0.0000 ( 3864 PWs) bands (ev): -10.5498 -10.5498 -10.5257 -10.5257 -0.8568 -0.8568 -0.2024 -0.2024 0.1868 0.1868 0.4320 0.4320 1.3827 1.3827 1.5807 1.5807 3.1064 3.1064 3.1740 3.1740 3.3069 3.3069 3.4292 3.4292 3.4761 3.4761 3.6619 3.6619 3.7884 3.7884 4.1088 4.1088 4.2535 4.2535 4.2825 4.2825 7.5024 7.5024 9.4039 9.4039 11.2404 11.2404 12.0671 12.0671 k = 0.3526 0.5440-0.0000 ( 3867 PWs) bands (ev): -10.5459 -10.5459 -10.5274 -10.5274 -0.8549 -0.8549 -0.1824 -0.1824 0.1663 0.1663 0.4186 0.4186 1.4053 1.4053 1.5569 1.5569 3.1013 3.1013 3.1741 3.1741 3.3028 3.3028 3.4328 3.4328 3.4705 3.4705 3.6595 3.6595 3.7848 3.7848 4.1105 4.1105 4.2578 4.2578 4.2848 4.2848 7.4883 7.4883 9.4342 9.4342 11.3591 11.3591 12.0527 12.0527 k = 0.3462 0.5551-0.0000 ( 3871 PWs) bands (ev): -10.5423 -10.5423 -10.5294 -10.5294 -0.8537 -0.8537 -0.1663 -0.1663 0.1496 0.1496 0.4091 0.4091 1.4283 1.4283 1.5330 1.5330 3.0976 3.0976 3.1742 3.1742 3.2997 3.2997 3.4358 3.4358 3.4661 3.4661 3.6578 3.6578 3.7822 3.7822 4.1116 4.1116 4.2607 4.2607 4.2870 4.2870 7.4779 7.4779 9.4553 9.4553 11.4491 11.4491 12.0586 12.0586 k = 0.3397 0.5662-0.0000 ( 3877 PWs) bands (ev): -10.5389 -10.5389 -10.5317 -10.5317 -0.8532 -0.8532 -0.1557 -0.1557 0.1385 0.1385 0.4037 0.4037 1.4506 1.4506 1.5103 1.5103 3.0953 3.0953 3.1742 3.1742 3.2978 3.2978 3.4379 3.4379 3.4631 3.4631 3.6567 3.6567 3.7806 3.7806 4.1122 4.1122 4.2622 4.2622 4.2887 4.2887 7.4714 7.4714 9.4676 9.4676 11.5016 11.5016 12.0858 12.0858 k = 0.3333 0.5774-0.0000 ( 3891 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8530 -0.8530 -0.1520 -0.1520 0.1346 0.1346 0.4019 0.4019 1.4643 1.4643 1.4964 1.4964 3.0945 3.0945 3.1743 3.1743 3.2971 3.2971 3.4386 3.4386 3.4621 3.4621 3.6563 3.6563 3.7800 3.7800 4.1124 4.1124 4.2626 4.2626 4.2893 4.2893 7.4692 7.4692 9.4715 9.4715 11.5171 11.5171 12.1086 12.1086 k = 0.3333 0.5774-0.0000 ( 3891 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8530 -0.8530 -0.1520 -0.1520 0.1346 0.1346 0.4019 0.4019 1.4643 1.4643 1.4964 1.4964 3.0945 3.0945 3.1743 3.1743 3.2971 3.2971 3.4386 3.4386 3.4621 3.4621 3.6563 3.6563 3.7800 3.7800 4.1124 4.1124 4.2626 4.2626 4.2893 4.2893 7.4692 7.4692 9.4715 9.4715 11.5171 11.5171 12.1086 12.1086 k = 0.3269 0.5662-0.0000 ( 3883 PWs) bands (ev): -10.5390 -10.5390 -10.5316 -10.5316 -0.8531 -0.8531 -0.1556 -0.1556 0.1385 0.1385 0.4036 0.4036 1.4502 1.4502 1.5106 1.5106 3.0953 3.0953 3.1743 3.1743 3.2978 3.2978 3.4380 3.4380 3.4630 3.4630 3.6567 3.6567 3.7806 3.7806 4.1122 4.1122 4.2622 4.2622 4.2886 4.2886 7.4715 7.4715 9.4678 9.4678 11.5054 11.5054 12.0760 12.0760 k = 0.3205 0.5551-0.0000 ( 3887 PWs) bands (ev): -10.5427 -10.5427 -10.5291 -10.5291 -0.8532 -0.8532 -0.1656 -0.1656 0.1495 0.1495 0.4083 0.4083 1.4266 1.4266 1.5346 1.5346 3.0977 3.0977 3.1741 3.1741 3.2999 3.2999 3.4363 3.4363 3.4656 3.4656 3.6578 3.6578 3.7823 3.7823 4.1115 4.1115 4.2611 4.2611 4.2864 4.2864 7.4785 7.4785 9.4571 9.4571 11.4765 11.4765 12.0041 12.0041 k = 0.3141 0.5440-0.0000 ( 3881 PWs) bands (ev): -10.5471 -10.5471 -10.5267 -10.5267 -0.8530 -0.8530 -0.1803 -0.1803 0.1660 0.1660 0.4157 0.4157 1.4015 1.4015 1.5605 1.5605 3.1017 3.1017 3.1740 3.1740 3.3035 3.3035 3.4343 3.4343 3.4692 3.4692 3.6597 3.6597 3.7851 3.7851 4.1103 4.1103 4.2593 4.2593 4.2827 4.2827 7.4903 7.4903 9.4400 9.4400 11.4372 11.4372 11.9171 11.9171 k = 0.3077 0.5329-0.0000 ( 3889 PWs) bands (ev): -10.5520 -10.5520 -10.5246 -10.5246 -0.8524 -0.8524 -0.1979 -0.1979 0.1864 0.1864 0.4254 0.4254 1.3758 1.3758 1.5873 1.5873 3.1075 3.1075 3.1737 3.1737 3.3085 3.3085 3.4321 3.4321 3.4735 3.4735 3.6623 3.6623 3.7892 3.7892 4.1085 4.1085 4.2568 4.2568 4.2776 4.2776 7.5070 7.5070 9.4172 9.4172 11.3914 11.3914 11.8232 11.8232 k = 0.3013 0.5218-0.0000 ( 3891 PWs) bands (ev): -10.5575 -10.5575 -10.5229 -10.5229 -0.8510 -0.8510 -0.2168 -0.2168 0.2092 0.2092 0.4370 0.4370 1.3498 1.3498 1.6146 1.6146 3.1150 3.1150 3.1735 3.1735 3.3151 3.3151 3.4301 3.4301 3.4784 3.4784 3.6657 3.6657 3.7946 3.7946 4.1060 4.1060 4.2534 4.2534 4.2715 4.2715 7.5287 7.5287 9.3892 9.3892 11.3410 11.3410 11.7257 11.7257 k = 0.2949 0.5107-0.0000 ( 3887 PWs) bands (ev): -10.5634 -10.5634 -10.5215 -10.5215 -0.8486 -0.8486 -0.2361 -0.2361 0.2334 0.2334 0.4503 0.4503 1.3236 1.3236 1.6423 1.6423 3.1243 3.1243 3.1733 3.1733 3.3232 3.3232 3.4283 3.4283 3.4838 3.4838 3.6701 3.6701 3.8012 3.8012 4.1026 4.1026 4.2487 4.2487 4.2650 4.2650 7.5553 7.5553 9.3565 9.3565 11.2869 11.2869 11.6269 11.6269 k = 0.2885 0.4996-0.0000 ( 3885 PWs) bands (ev): -10.5700 -10.5700 -10.5206 -10.5206 -0.8450 -0.8450 -0.2547 -0.2547 0.2582 0.2582 0.4647 0.4647 1.2972 1.2972 1.6704 1.6704 3.1354 3.1354 3.1730 3.1730 3.3327 3.3327 3.4270 3.4270 3.4897 3.4897 3.6754 3.6754 3.8093 3.8093 4.0982 4.0982 4.2422 4.2422 4.2590 4.2590 7.5869 7.5869 9.3194 9.3194 11.2297 11.2297 11.5282 11.5282 k = 0.2821 0.4885-0.0000 ( 3885 PWs) bands (ev): -10.5771 -10.5771 -10.5200 -10.5200 -0.8400 -0.8400 -0.2723 -0.2723 0.2830 0.2830 0.4801 0.4801 1.2708 1.2708 1.6988 1.6988 3.1480 3.1480 3.1730 3.1730 3.3435 3.3435 3.4263 3.4263 3.4961 3.4961 3.6817 3.6817 3.8188 3.8188 4.0925 4.0925 4.2338 4.2338 4.2538 4.2538 7.6234 7.6234 9.2783 9.2783 11.1692 11.1692 11.4308 11.4308 k = 0.2756 0.4774-0.0000 ( 3881 PWs) bands (ev): -10.5847 -10.5847 -10.5199 -10.5199 -0.8334 -0.8334 -0.2883 -0.2883 0.3074 0.3074 0.4960 0.4960 1.2442 1.2442 1.7275 1.7275 3.1610 3.1610 3.1745 3.1745 3.3551 3.3551 3.4265 3.4265 3.5030 3.5030 3.6892 3.6892 3.8299 3.8299 4.0852 4.0852 4.2242 4.2242 4.2494 4.2494 7.6645 7.6645 9.2332 9.2332 11.1053 11.1053 11.3354 11.3354 k = 0.2692 0.4663-0.0000 ( 3883 PWs) bands (ev): -10.5929 -10.5929 -10.5203 -10.5203 -0.8251 -0.8251 -0.3025 -0.3025 0.3310 0.3310 0.5121 0.5121 1.2177 1.2177 1.7564 1.7564 3.1676 3.1676 3.1843 3.1843 3.3669 3.3669 3.4284 3.4284 3.5101 3.5101 3.6979 3.6979 3.8424 3.8424 4.0761 4.0761 4.2141 4.2141 4.2456 4.2456 7.7102 7.7102 9.1845 9.1845 11.0376 11.0376 11.2430 11.2430 k = 0.2628 0.4552-0.0000 ( 3883 PWs) bands (ev): -10.6016 -10.6016 -10.5211 -10.5211 -0.8148 -0.8148 -0.3146 -0.3146 0.3536 0.3536 0.5283 0.5283 1.1912 1.1912 1.7854 1.7854 3.1681 3.1681 3.2019 3.2019 3.3776 3.3776 3.4332 3.4332 3.5176 3.5176 3.7081 3.7081 3.8565 3.8565 4.0651 4.0651 4.2041 4.2041 4.2422 4.2422 7.7604 7.7604 9.1321 9.1321 10.9656 10.9656 11.1542 11.1542 k = 0.2564 0.4441-0.0000 ( 3883 PWs) bands (ev): -10.6108 -10.6108 -10.5224 -10.5224 -0.8026 -0.8026 -0.3245 -0.3245 0.3750 0.3750 0.5441 0.5441 1.1647 1.1647 1.8145 1.8145 3.1676 3.1676 3.2224 3.2224 3.3856 3.3856 3.4421 3.4421 3.5254 3.5254 3.7198 3.7198 3.8723 3.8723 4.0520 4.0520 4.1943 4.1943 4.2392 4.2392 7.8148 7.8148 9.0761 9.0761 10.8891 10.8891 11.0695 11.0695 k = 0.2500 0.4330-0.0000 ( 3877 PWs) bands (ev): -10.6206 -10.6206 -10.5241 -10.5241 -0.7881 -0.7881 -0.3321 -0.3321 0.3951 0.3951 0.5595 0.5595 1.1383 1.1383 1.8438 1.8438 3.1667 3.1667 3.2451 3.2451 3.3904 3.3904 3.4558 3.4558 3.5334 3.5334 3.7335 3.7335 3.8898 3.8898 4.0370 4.0370 4.1850 4.1850 4.2369 4.2369 7.8732 7.8732 9.0167 9.0167 10.8081 10.8081 10.9892 10.9892 k = 0.2436 0.4219-0.0000 ( 3881 PWs) bands (ev): -10.6308 -10.6308 -10.5263 -10.5263 -0.7715 -0.7715 -0.3372 -0.3372 0.4136 0.4136 0.5742 0.5742 1.1120 1.1120 1.8731 1.8731 3.1656 3.1656 3.2697 3.2697 3.3927 3.3927 3.4732 3.4732 3.5415 3.5415 3.7490 3.7490 3.9088 3.9088 4.0204 4.0204 4.1758 4.1758 4.2354 4.2354 7.9354 7.9354 8.9537 8.9537 10.7226 10.7226 10.9135 10.9135 k = 0.2372 0.4108-0.0000 ( 3881 PWs) bands (ev): -10.6415 -10.6415 -10.5289 -10.5289 -0.7527 -0.7527 -0.3398 -0.3398 0.4305 0.4305 0.5879 0.5879 1.0859 1.0859 1.9023 1.9023 3.1644 3.1644 3.2961 3.2961 3.3935 3.3935 3.4928 3.4928 3.5499 3.5499 3.7668 3.7668 3.9292 3.9292 4.0029 4.0029 4.1667 4.1667 4.2350 4.2350 8.0012 8.0012 8.8872 8.8872 10.6332 10.6332 10.8425 10.8425 k = 0.2308 0.3997-0.0000 ( 3879 PWs) bands (ev): -10.6526 -10.6526 -10.5320 -10.5320 -0.7315 -0.7315 -0.3400 -0.3400 0.4457 0.4457 0.6007 0.6007 1.0600 1.0600 1.9316 1.9316 3.1630 3.1630 3.3242 3.3242 3.3935 3.3935 3.5135 3.5135 3.5588 3.5588 3.7867 3.7867 3.9493 3.9493 3.9868 3.9868 4.1576 4.1576 4.2357 4.2357 8.0704 8.0704 8.8172 8.8172 10.5402 10.5402 10.7766 10.7766 k = 0.2244 0.3886-0.0000 ( 3879 PWs) bands (ev): -10.6641 -10.6641 -10.5355 -10.5355 -0.7080 -0.7080 -0.3376 -0.3376 0.4592 0.4592 0.6123 0.6123 1.0343 1.0343 1.9609 1.9609 3.1614 3.1614 3.3537 3.3537 3.3931 3.3931 3.5335 3.5335 3.5693 3.5693 3.8086 3.8086 3.9546 3.9546 3.9872 3.9872 4.1481 4.1481 4.2377 4.2377 8.1427 8.1427 8.7439 8.7439 10.4442 10.4442 10.7158 10.7158 k = 0.2179 0.3775-0.0000 ( 3879 PWs) bands (ev): -10.6759 -10.6759 -10.5395 -10.5395 -0.6823 -0.6823 -0.3327 -0.3327 0.4709 0.4709 0.6227 0.6227 1.0088 1.0088 1.9901 1.9901 3.1597 3.1597 3.3833 3.3833 3.3936 3.3936 3.5502 3.5502 3.5834 3.5834 3.8318 3.8318 3.9406 3.9406 4.0100 4.0100 4.1383 4.1383 4.2412 4.2412 8.2180 8.2180 8.6672 8.6672 10.3456 10.3456 10.6605 10.6605 k = 0.2115 0.3664-0.0000 ( 3885 PWs) bands (ev): -10.6882 -10.6882 -10.5438 -10.5438 -0.6543 -0.6543 -0.3254 -0.3254 0.4808 0.4808 0.6318 0.6318 0.9837 0.9837 2.0192 2.0192 3.1579 3.1579 3.3904 3.3904 3.4176 3.4176 3.5620 3.5620 3.6023 3.6023 3.8533 3.8533 3.9276 3.9276 4.0380 4.0380 4.1281 4.1281 4.2464 4.2464 8.2959 8.2959 8.5873 8.5873 10.2449 10.2449 10.6108 10.6108 k = 0.2051 0.3553-0.0000 ( 3881 PWs) bands (ev): -10.7007 -10.7007 -10.5486 -10.5486 -0.6241 -0.6241 -0.3157 -0.3157 0.4890 0.4890 0.6396 0.6396 0.9590 0.9590 2.0481 2.0481 3.1559 3.1559 3.3896 3.3896 3.4500 3.4500 3.5703 3.5703 3.6244 3.6244 3.8637 3.8637 3.9279 3.9279 4.0687 4.0687 4.1178 4.1178 4.2533 4.2533 8.3762 8.3762 8.5044 8.5044 10.1427 10.1427 10.5668 10.5668 k = 0.1987 0.3442-0.0000 ( 3891 PWs) bands (ev): -10.7134 -10.7134 -10.5537 -10.5537 -0.5918 -0.5918 -0.3038 -0.3038 0.4955 0.4955 0.6461 0.6461 0.9346 0.9346 2.0770 2.0770 3.1538 3.1538 3.3885 3.3885 3.4830 3.4830 3.5767 3.5767 3.6478 3.6478 3.8566 3.8566 3.9482 3.9482 4.1007 4.1007 4.1083 4.1083 4.2620 4.2620 8.4179 8.4179 8.4595 8.4595 10.0392 10.0392 10.5285 10.5285 k = 0.1923 0.3331-0.0000 ( 3883 PWs) bands (ev): -10.7264 -10.7264 -10.5591 -10.5591 -0.5574 -0.5574 -0.2896 -0.2896 0.5004 0.5004 0.6513 0.6513 0.9108 0.9108 2.1057 2.1057 3.1515 3.1515 3.3874 3.3874 3.5158 3.5158 3.5819 3.5819 3.6719 3.6719 3.8422 3.8422 3.9779 3.9779 4.0978 4.0978 4.1369 4.1369 4.2730 4.2730 8.3297 8.3297 8.5436 8.5436 9.9350 9.9350 10.4960 10.4960 k = 0.1859 0.3220-0.0000 ( 3895 PWs) bands (ev): -10.7395 -10.7395 -10.5648 -10.5648 -0.5210 -0.5210 -0.2732 -0.2732 0.5036 0.5036 0.6552 0.6552 0.8874 0.8874 2.1342 2.1342 3.1491 3.1491 3.3861 3.3861 3.5474 3.5474 3.5863 3.5863 3.6965 3.6965 3.8267 3.8267 4.0080 4.0080 4.0923 4.0923 4.1737 4.1737 4.2864 4.2864 8.2388 8.2388 8.6299 8.6299 9.8303 9.8303 10.4691 10.4691 k = 0.1795 0.3109-0.0000 ( 3899 PWs) bands (ev): -10.7528 -10.7528 -10.5709 -10.5709 -0.4828 -0.4828 -0.2549 -0.2549 0.5054 0.5054 0.6580 0.6580 0.8646 0.8646 2.1625 2.1625 3.1466 3.1466 3.3848 3.3848 3.5765 3.5765 3.5899 3.5899 3.7218 3.7218 3.8129 3.8129 4.0283 4.0283 4.0988 4.0988 4.2123 4.2123 4.3025 4.3025 8.1456 8.1456 8.7175 8.7175 9.7256 9.7256 10.4477 10.4477 k = 0.1731 0.2998-0.0000 ( 3901 PWs) bands (ev): -10.7662 -10.7662 -10.5771 -10.5771 -0.4430 -0.4430 -0.2347 -0.2347 0.5058 0.5058 0.6595 0.6595 0.8424 0.8424 2.1906 2.1906 3.1439 3.1439 3.3835 3.3835 3.5926 3.5926 3.6015 3.6015 3.7484 3.7484 3.8022 3.8022 4.0303 4.0303 4.1249 4.1249 4.2526 4.2526 4.3219 4.3219 8.0504 8.0504 8.8063 8.8063 9.6209 9.6209 10.4318 10.4318 k = 0.1667 0.2887-0.0000 ( 3901 PWs) bands (ev): -10.7795 -10.7795 -10.5836 -10.5836 -0.4016 -0.4016 -0.2128 -0.2128 0.5049 0.5049 0.6600 0.6600 0.8208 0.8208 2.2185 2.2185 3.1411 3.1411 3.3821 3.3821 3.5946 3.5946 3.6202 3.6202 3.7762 3.7762 3.7966 3.7966 4.0222 4.0222 4.1617 4.1617 4.2941 4.2941 4.3449 4.3449 7.9535 7.9535 8.8957 8.8957 9.5168 9.5168 10.4212 10.4212 k = 0.1603 0.2776-0.0000 ( 3897 PWs) bands (ev): -10.7929 -10.7929 -10.5902 -10.5902 -0.3589 -0.3589 -0.1894 -0.1894 0.5029 0.5029 0.6595 0.6595 0.8000 0.8000 2.2460 2.2460 3.1382 3.1382 3.3807 3.3807 3.5954 3.5954 3.6318 3.6318 3.7921 3.7921 3.8107 3.8107 4.0108 4.0108 4.2021 4.2021 4.3365 4.3365 4.3724 4.3724 7.8550 7.8550 8.9850 8.9850 9.4139 9.4139 10.4158 10.4158 k = 0.1538 0.2665-0.0000 ( 3903 PWs) bands (ev): -10.8062 -10.8062 -10.5970 -10.5970 -0.3150 -0.3150 -0.1645 -0.1645 0.4999 0.4999 0.6581 0.6581 0.7798 0.7798 2.2733 2.2733 3.1352 3.1352 3.3792 3.3792 3.5947 3.5947 3.6367 3.6367 3.7964 3.7964 3.8430 3.8430 3.9990 3.9990 4.2434 4.2434 4.3788 4.3788 4.4051 4.4051 7.7553 7.7553 9.0718 9.0718 9.3144 9.3144 10.4154 10.4154 k = 0.1474 0.2554-0.0000 ( 3903 PWs) bands (ev): -10.8194 -10.8194 -10.6038 -10.6038 -0.2703 -0.2703 -0.1384 -0.1384 0.4961 0.4961 0.6558 0.6558 0.7605 0.7605 2.3003 2.3003 3.1320 3.1320 3.3777 3.3777 3.5922 3.5922 3.6374 3.6374 3.8030 3.8030 3.8762 3.8762 3.9890 3.9890 4.2845 4.2845 4.4204 4.4204 4.4436 4.4436 7.6545 7.6545 9.1350 9.1350 9.2391 9.2391 10.4199 10.4199 k = 0.1410 0.2443-0.0000 ( 3911 PWs) bands (ev): -10.8324 -10.8324 -10.6108 -10.6108 -0.2250 -0.2250 -0.1113 -0.1113 0.4916 0.4916 0.6528 0.6528 0.7420 0.7420 2.3270 2.3270 3.1288 3.1288 3.3760 3.3760 3.5874 3.5874 3.6361 3.6361 3.8109 3.8109 3.9038 3.9038 3.9868 3.9868 4.3251 4.3251 4.4619 4.4619 4.4868 4.4868 7.5529 7.5529 9.0822 9.0822 9.2805 9.2805 10.4292 10.4292 k = 0.1346 0.2332-0.0000 ( 3911 PWs) bands (ev): -10.8453 -10.8453 -10.6177 -10.6177 -0.1794 -0.1794 -0.0831 -0.0831 0.4866 0.4866 0.6490 0.6490 0.7244 0.7244 2.3533 2.3533 3.1255 3.1255 3.3742 3.3742 3.5804 3.5804 3.6348 3.6348 3.8191 3.8191 3.9145 3.9145 4.0033 4.0033 4.3654 4.3654 4.5045 4.5045 4.5325 4.5325 7.4505 7.4505 8.9864 8.9864 9.3650 9.3650 10.4431 10.4431 k = 0.1282 0.2221-0.0000 ( 3907 PWs) bands (ev): -10.8579 -10.8579 -10.6246 -10.6246 -0.1340 -0.1340 -0.0540 -0.0540 0.4814 0.4814 0.6447 0.6447 0.7078 0.7078 2.3792 2.3792 3.1221 3.1221 3.3724 3.3724 3.5718 3.5718 3.6339 3.6339 3.8266 3.8266 3.9092 3.9092 4.0377 4.0377 4.4056 4.4056 4.5484 4.5484 4.5793 4.5793 7.3477 7.3477 8.8868 8.8868 9.4536 9.4536 10.4614 10.4614 k = 0.1218 0.2110-0.0000 ( 3911 PWs) bands (ev): -10.8701 -10.8701 -10.6315 -10.6315 -0.0897 -0.0897 -0.0238 -0.0238 0.4760 0.4760 0.6397 0.6397 0.6923 0.6923 2.4046 2.4046 3.1187 3.1187 3.3703 3.3703 3.5620 3.5620 3.6336 3.6336 3.8329 3.8329 3.8976 3.8976 4.0802 4.0802 4.4462 4.4462 4.5934 4.5934 4.6265 4.6265 7.2446 7.2446 8.7868 8.7868 9.5423 9.5423 10.4841 10.4841 k = 0.1154 0.1999-0.0000 ( 3907 PWs) bands (ev): -10.8821 -10.8821 -10.6383 -10.6383 -0.0473 -0.0473 0.0081 0.0081 0.4708 0.4708 0.6340 0.6340 0.6781 0.6781 2.4296 2.4296 3.1152 3.1152 3.3682 3.3682 3.5521 3.5521 3.6335 3.6335 3.8373 3.8373 3.8847 3.8847 4.1266 4.1266 4.4875 4.4875 4.6388 4.6388 4.6735 4.6735 7.1414 7.1414 8.6873 8.6873 9.6301 9.6301 10.5108 10.5108 k = 0.1090 0.1887-0.0000 ( 3895 PWs) bands (ev): -10.8936 -10.8936 -10.6450 -10.6450 -0.0084 -0.0084 0.0424 0.0424 0.4660 0.4660 0.6276 0.6276 0.6654 0.6654 2.4540 2.4540 3.1117 3.1117 3.3659 3.3659 3.5421 3.5421 3.6337 3.6337 3.8380 3.8380 3.8736 3.8736 4.1755 4.1755 4.5298 4.5298 4.6841 4.6841 4.7201 4.7201 7.0382 7.0382 8.5887 8.5887 9.7164 9.7164 10.5416 10.5416 k = 0.1026 0.1776-0.0000 ( 3899 PWs) bands (ev): -10.9048 -10.9048 -10.6515 -10.6515 0.0259 0.0259 0.0797 0.0797 0.4617 0.4617 0.6203 0.6203 0.6544 0.6544 2.4778 2.4778 3.1082 3.1082 3.3635 3.3635 3.5324 3.5324 3.6339 3.6339 3.8322 3.8322 3.8676 3.8676 4.2262 4.2262 4.5728 4.5728 4.7287 4.7287 4.7658 4.7658 6.9352 6.9352 8.4913 8.4913 9.8008 9.8008 10.5759 10.5759 k = 0.0962 0.1665-0.0000 ( 3899 PWs) bands (ev): -10.9154 -10.9154 -10.6578 -10.6578 0.0557 0.0557 0.1190 0.1190 0.4584 0.4584 0.6120 0.6120 0.6453 0.6453 2.5010 2.5010 3.1047 3.1047 3.3609 3.3609 3.5233 3.5233 3.6341 3.6341 3.8206 3.8206 3.8667 3.8667 4.2787 4.2787 4.6168 4.6168 4.7723 4.7723 4.8103 4.8103 6.8326 6.8326 8.3954 8.3954 9.8829 9.8829 10.6137 10.6137 k = 0.0897 0.1554-0.0000 ( 3899 PWs) bands (ev): -10.9256 -10.9256 -10.6638 -10.6638 0.0818 0.0818 0.1589 0.1589 0.4561 0.4561 0.6031 0.6031 0.6381 0.6381 2.5235 2.5235 3.1011 3.1011 3.3583 3.3583 3.5149 3.5149 3.6341 3.6341 3.8063 3.8063 3.8678 3.8678 4.3327 4.3327 4.6614 4.6614 4.8144 4.8144 4.8534 4.8534 6.7306 6.7306 8.3012 8.3012 9.9622 9.9622 10.6546 10.6546 k = 0.0833 0.1443-0.0000 ( 3909 PWs) bands (ev): -10.9352 -10.9352 -10.6696 -10.6696 0.1049 0.1049 0.1982 0.1982 0.4551 0.4551 0.5938 0.5938 0.6325 0.6325 2.5451 2.5451 3.0977 3.0977 3.3555 3.3555 3.5073 3.5073 3.6338 3.6338 3.7913 3.7913 3.8694 3.8694 4.3883 4.3883 4.7065 4.7065 4.8548 4.8548 4.8946 4.8946 6.6294 6.6294 8.2092 8.2092 10.0383 10.0383 10.6982 10.6982 k = 0.0769 0.1332-0.0000 ( 3913 PWs) bands (ev): -10.9443 -10.9443 -10.6751 -10.6751 0.1252 0.1252 0.2358 0.2358 0.4556 0.4556 0.5846 0.5846 0.6282 0.6282 2.5658 2.5658 3.0943 3.0943 3.3527 3.3527 3.5004 3.5004 3.6334 3.6334 3.7763 3.7763 3.8709 3.8709 4.4453 4.4453 4.7518 4.7518 4.8933 4.8933 4.9338 4.9338 6.5291 6.5291 8.1197 8.1197 10.1107 10.1107 10.7441 10.7441 k = 0.0705 0.1221-0.0000 ( 3915 PWs) bands (ev): -10.9527 -10.9527 -10.6803 -10.6803 0.1426 0.1426 0.2713 0.2713 0.4577 0.4577 0.5757 0.5757 0.6252 0.6252 2.5856 2.5856 3.0911 3.0911 3.3498 3.3498 3.4943 3.4943 3.6327 3.6327 3.7618 3.7618 3.8721 3.8721 4.5037 4.5037 4.7967 4.7967 4.9295 4.9295 4.9709 4.9709 6.4300 6.4300 8.0331 8.0331 10.1792 10.1792 10.7917 10.7917 k = 0.0641 0.1110-0.0000 ( 3915 PWs) bands (ev): -10.9606 -10.9606 -10.6851 -10.6851 0.1573 0.1573 0.3039 0.3039 0.4612 0.4612 0.5674 0.5674 0.6234 0.6234 2.6043 2.6043 3.0879 3.0879 3.3471 3.3471 3.4890 3.4890 3.6315 3.6315 3.7482 3.7482 3.8731 3.8731 4.5635 4.5635 4.8410 4.8410 4.9634 4.9634 5.0055 5.0055 6.3324 6.3324 7.9502 7.9502 10.2433 10.2433 10.8405 10.8405 k = 0.0577 0.0999-0.0000 ( 3915 PWs) bands (ev): -10.9677 -10.9677 -10.6896 -10.6896 0.1693 0.1693 0.3334 0.3334 0.4661 0.4661 0.5597 0.5597 0.6229 0.6229 2.6217 2.6217 3.0850 3.0850 3.3444 3.3444 3.4844 3.4844 3.6300 3.6300 3.7357 3.7357 3.8739 3.8739 4.6245 4.6245 4.8839 4.8839 4.9948 4.9948 5.0375 5.0375 6.2365 6.2365 7.8713 7.8713 10.3026 10.3026 10.8896 10.8896 k = 0.0513 0.0888-0.0000 ( 3913 PWs) bands (ev): -10.9742 -10.9742 -10.6936 -10.6936 0.1789 0.1789 0.3594 0.3594 0.4719 0.4719 0.5528 0.5528 0.6237 0.6237 2.6379 2.6379 3.0822 3.0822 3.3418 3.3418 3.4805 3.4805 3.6279 3.6279 3.7245 3.7245 3.8745 3.8745 4.6864 4.6864 4.9249 4.9249 5.0236 5.0236 5.0668 5.0668 6.1427 6.1427 7.7974 7.7974 10.3568 10.3568 10.9382 10.9382 k = 0.0449 0.0777-0.0000 ( 3913 PWs) bands (ev): -10.9800 -10.9800 -10.6972 -10.6972 0.1864 0.1864 0.3817 0.3817 0.4782 0.4782 0.5468 0.5468 0.6257 0.6257 2.6525 2.6525 3.0796 3.0796 3.3394 3.3394 3.4773 3.4773 3.6254 3.6254 3.7148 3.7148 3.8748 3.8748 4.7490 4.7490 4.9630 4.9630 5.0498 5.0498 5.0932 5.0932 6.0515 6.0515 7.7291 7.7291 10.4055 10.4055 10.9852 10.9852 k = 0.0385 0.0666-0.0000 ( 3917 PWs) bands (ev): -10.9850 -10.9850 -10.7004 -10.7004 0.1919 0.1919 0.4003 0.4003 0.4844 0.4844 0.5418 0.5418 0.6289 0.6289 2.6656 2.6656 3.0773 3.0773 3.3372 3.3372 3.4746 3.4746 3.6225 3.6225 3.7066 3.7066 3.8750 3.8750 4.8116 4.8116 4.9976 4.9976 5.0732 5.0732 5.1167 5.1167 5.9636 5.9636 7.6674 7.6674 10.4483 10.4483 11.0293 11.0293 k = 0.0321 0.0555-0.0000 ( 3921 PWs) bands (ev): -10.9893 -10.9893 -10.7031 -10.7031 0.1960 0.1960 0.4153 0.4153 0.4900 0.4900 0.5377 0.5377 0.6328 0.6328 2.6769 2.6769 3.0752 3.0752 3.3353 3.3353 3.4725 3.4725 3.6193 3.6193 3.7001 3.7001 3.8752 3.8752 4.8735 4.8735 5.0279 5.0279 5.0939 5.0939 5.1371 5.1371 5.8799 5.8799 7.6130 7.6130 10.4851 10.4851 11.0690 11.0690 k = 0.0256 0.0444-0.0000 ( 3923 PWs) bands (ev): -10.9928 -10.9928 -10.7053 -10.7053 0.1989 0.1989 0.4271 0.4271 0.4944 0.4944 0.5348 0.5348 0.6372 0.6372 2.6864 2.6864 3.0735 3.0735 3.3337 3.3337 3.4709 3.4709 3.6160 3.6160 3.6950 3.6950 3.8752 3.8752 4.9329 4.9329 5.0534 5.0534 5.1115 5.1115 5.1545 5.1545 5.8020 5.8020 7.5670 7.5670 10.5155 10.5155 11.1021 11.1021 k = 0.0192 0.0333-0.0000 ( 3927 PWs) bands (ev): -10.9956 -10.9956 -10.7071 -10.7071 0.2008 0.2008 0.4359 0.4359 0.4977 0.4977 0.5328 0.5328 0.6413 0.6413 2.6939 2.6939 3.0721 3.0721 3.3324 3.3324 3.4697 3.4697 3.6131 3.6131 3.6914 3.6914 3.8752 3.8752 4.9872 4.9872 5.0743 5.0743 5.1257 5.1257 5.1685 5.1685 5.7323 5.7323 7.5300 7.5300 10.5394 10.5394 11.1262 11.1262 k = 0.0128 0.0222-0.0000 ( 3919 PWs) bands (ev): -10.9976 -10.9976 -10.7084 -10.7084 0.2021 0.2021 0.4420 0.4420 0.4997 0.4997 0.5318 0.5318 0.6447 0.6447 2.6994 2.6994 3.0710 3.0710 3.3315 3.3315 3.4689 3.4689 3.6108 3.6108 3.6889 3.6889 3.8753 3.8753 5.0312 5.0312 5.0920 5.0920 5.1358 5.1358 5.1788 5.1788 5.6749 5.6749 7.5031 7.5031 10.5566 10.5566 11.1395 11.1395 k = 0.0064 0.0111-0.0000 ( 3915 PWs) bands (ev): -10.9987 -10.9987 -10.7091 -10.7091 0.2028 0.2028 0.4456 0.4456 0.5008 0.5008 0.5313 0.5313 0.6469 0.6469 2.7027 2.7027 3.0704 3.0704 3.3310 3.3310 3.4684 3.4684 3.6093 3.6093 3.6876 3.6876 3.8753 3.8753 5.0582 5.0582 5.1075 5.1075 5.1413 5.1413 5.1852 5.1852 5.6358 5.6358 7.4866 7.4866 10.5669 10.5669 11.1439 11.1439 k = 0.0000 0.0000 0.0000 ( 3923 PWs) bands (ev): -10.9991 -10.9991 -10.7094 -10.7094 0.2030 0.2030 0.4467 0.4467 0.5011 0.5011 0.5312 0.5312 0.6477 0.6477 2.7038 2.7038 3.0702 3.0702 3.3307 3.3307 3.4682 3.4682 3.6088 3.6088 3.6871 3.6871 3.8753 3.8753 5.0664 5.0664 5.1150 5.1150 5.1426 5.1426 5.1873 5.1873 5.6216 5.6216 7.4811 7.4811 10.5704 10.5704 11.1444 11.1444 k = 0.0000 0.0000 0.0000 ( 3923 PWs) bands (ev): -10.9991 -10.9991 -10.7094 -10.7094 0.2030 0.2030 0.4467 0.4467 0.5011 0.5011 0.5312 0.5312 0.6477 0.6477 2.7038 2.7038 3.0702 3.0702 3.3307 3.3307 3.4682 3.4682 3.6088 3.6088 3.6871 3.6871 3.8753 3.8753 5.0664 5.0664 5.1150 5.1150 5.1426 5.1426 5.1873 5.1873 5.6216 5.6216 7.4811 7.4811 10.5704 10.5704 11.1444 11.1444 k = 0.0000 0.0000 0.0128 ( 3911 PWs) bands (ev): -10.9988 -10.9988 -10.7097 -10.7097 0.2036 0.2036 0.4466 0.4466 0.5013 0.5013 0.5323 0.5323 0.6475 0.6475 2.6960 2.6960 3.0753 3.0753 3.3310 3.3310 3.4684 3.4684 3.6088 3.6088 3.6869 3.6869 3.8749 3.8749 5.0666 5.0666 5.1151 5.1151 5.1426 5.1426 5.1872 5.1872 5.6242 5.6242 7.4790 7.4790 10.5727 10.5727 11.1446 11.1446 k = 0.0000 0.0000 0.0256 ( 3905 PWs) bands (ev): -10.9980 -10.9980 -10.7107 -10.7107 0.2056 0.2056 0.4460 0.4460 0.5017 0.5017 0.5357 0.5357 0.6470 0.6470 2.6740 2.6740 3.0895 3.0895 3.3315 3.3315 3.4691 3.4691 3.6087 3.6087 3.6861 3.6861 3.8738 3.8738 5.0669 5.0669 5.1153 5.1153 5.1424 5.1424 5.1871 5.1871 5.6321 5.6321 7.4728 7.4728 10.5798 10.5798 11.1449 11.1449 k = 0.0000 0.0000 0.0384 ( 3917 PWs) bands (ev): -10.9965 -10.9965 -10.7123 -10.7123 0.2088 0.2088 0.4452 0.4452 0.5025 0.5025 0.5415 0.5415 0.6462 0.6462 2.6405 2.6405 3.1099 3.1099 3.3324 3.3324 3.4701 3.4701 3.6085 3.6085 3.6847 3.6847 3.8720 3.8720 5.0675 5.0675 5.1157 5.1157 5.1421 5.1421 5.1867 5.1867 5.6449 5.6449 7.4626 7.4626 10.5916 10.5916 11.1455 11.1455 k = 0.0000 0.0000 0.0513 ( 3917 PWs) bands (ev): -10.9945 -10.9945 -10.7146 -10.7146 0.2131 0.2131 0.4440 0.4440 0.5035 0.5035 0.5496 0.5496 0.6451 0.6451 2.5984 2.5984 3.1339 3.1339 3.3336 3.3336 3.4717 3.4717 3.6084 3.6084 3.6829 3.6829 3.8695 3.8695 5.0683 5.0683 5.1162 5.1162 5.1417 5.1417 5.1863 5.1863 5.6627 5.6627 7.4484 7.4484 10.6079 10.6079 11.1464 11.1464 k = 0.0000 0.0000 0.0641 ( 3905 PWs) bands (ev): -10.9919 -10.9919 -10.7175 -10.7175 0.2185 0.2185 0.4424 0.4424 0.5049 0.5049 0.5603 0.5603 0.6437 0.6437 2.5498 2.5498 3.1595 3.1595 3.3351 3.3351 3.4736 3.4736 3.6084 3.6084 3.6808 3.6808 3.8663 3.8663 5.0693 5.0693 5.1169 5.1169 5.1413 5.1413 5.1858 5.1858 5.6852 5.6852 7.4304 7.4304 10.6288 10.6288 11.1477 11.1477 k = 0.0000 0.0000 0.0769 ( 3905 PWs) bands (ev): -10.9887 -10.9887 -10.7210 -10.7210 0.2247 0.2247 0.4405 0.4405 0.5066 0.5066 0.5735 0.5735 0.6420 0.6420 2.4962 2.4962 3.1854 3.1854 3.3370 3.3370 3.4759 3.4759 3.6084 3.6084 3.6780 3.6780 3.8623 3.8623 5.0706 5.0706 5.1177 5.1177 5.1407 5.1407 5.1852 5.1852 5.7121 5.7121 7.4086 7.4086 10.6541 10.6541 11.1493 11.1493 k = 0.0000 0.0000 0.0897 ( 3905 PWs) bands (ev): -10.9850 -10.9850 -10.7252 -10.7252 0.2317 0.2317 0.4383 0.4383 0.5085 0.5085 0.5895 0.5895 0.6400 0.6400 2.4389 2.4389 3.2107 3.2107 3.3392 3.3392 3.4787 3.4787 3.6085 3.6085 3.6748 3.6748 3.8577 3.8577 5.0720 5.0720 5.1188 5.1188 5.1400 5.1400 5.1844 5.1844 5.7432 5.7432 7.3834 7.3834 10.6837 10.6837 11.1514 11.1514 k = 0.0000 0.0000 0.1025 ( 3892 PWs) bands (ev): -10.9807 -10.9807 -10.7299 -10.7299 0.2392 0.2392 0.4358 0.4358 0.5108 0.5108 0.6083 0.6083 0.6377 0.6377 2.3784 2.3784 3.2351 3.2351 3.3417 3.3417 3.4818 3.4818 3.6087 3.6087 3.6712 3.6712 3.8524 3.8524 5.0736 5.0736 5.1200 5.1200 5.1393 5.1393 5.1836 5.1836 5.7780 5.7780 7.3548 7.3548 10.7174 10.7174 11.1542 11.1542 k = 0.0000 0.0000 0.1153 ( 3892 PWs) bands (ev): -10.9760 -10.9760 -10.7351 -10.7351 0.2471 0.2471 0.4329 0.4329 0.5133 0.5133 0.6301 0.6301 0.6351 0.6351 2.3155 2.3155 3.2582 3.2582 3.3445 3.3445 3.4853 3.4853 3.6092 3.6092 3.6671 3.6671 3.8465 3.8465 5.0754 5.0754 5.1214 5.1214 5.1384 5.1384 5.1826 5.1826 5.8164 5.8164 7.3231 7.3231 10.7552 10.7552 11.1576 11.1576 k = 0.0000 0.0000 0.1281 ( 3892 PWs) bands (ev): -10.9707 -10.9707 -10.7409 -10.7409 0.2553 0.2553 0.4298 0.4298 0.5160 0.5160 0.6322 0.6322 0.6549 0.6549 2.2506 2.2506 3.2796 3.2796 3.3475 3.3475 3.4892 3.4892 3.6099 3.6099 3.6626 3.6626 3.8399 3.8399 5.0773 5.0773 5.1229 5.1229 5.1373 5.1373 5.1815 5.1815 5.8579 5.8579 7.2885 7.2885 10.7969 10.7969 11.1617 11.1617 k = 0.0000 0.0000 0.1409 ( 3898 PWs) bands (ev): -10.9649 -10.9649 -10.7472 -10.7472 0.2635 0.2635 0.4263 0.4263 0.5190 0.5190 0.6291 0.6291 0.6828 0.6828 2.1841 2.1841 3.2993 3.2993 3.3508 3.3508 3.4935 3.4935 3.6111 3.6111 3.6578 3.6578 3.8327 3.8327 5.0794 5.0794 5.1247 5.1247 5.1362 5.1362 5.1802 5.1802 5.9021 5.9021 7.2511 7.2511 10.8423 10.8423 11.1666 11.1666 k = 0.0000 0.0000 0.1538 ( 3898 PWs) bands (ev): -10.9587 -10.9587 -10.7540 -10.7540 0.2718 0.2718 0.4226 0.4226 0.5222 0.5222 0.6258 0.6258 0.7138 0.7138 2.1163 2.1163 3.3174 3.3174 3.3542 3.3542 3.4981 3.4981 3.6129 3.6129 3.6525 3.6525 3.8249 3.8249 5.0816 5.0816 5.1265 5.1265 5.1350 5.1350 5.1789 5.1789 5.9489 5.9489 7.2113 7.2113 10.8914 10.8914 11.1724 11.1724 k = 0.0000 0.0000 0.1666 ( 3868 PWs) bands (ev): -10.9521 -10.9521 -10.7612 -10.7612 0.2800 0.2800 0.4186 0.4186 0.5257 0.5257 0.6223 0.6223 0.7478 0.7478 2.0477 2.0477 3.3336 3.3336 3.3581 3.3581 3.5032 3.5032 3.6153 3.6153 3.6471 3.6471 3.8169 3.8169 5.0840 5.0840 5.1286 5.1286 5.1336 5.1336 5.1775 5.1775 5.9978 5.9978 7.1692 7.1692 10.9440 10.9440 11.1793 11.1793 k = 0.0000 0.0000 0.1794 ( 3850 PWs) bands (ev): -10.9450 -10.9450 -10.7688 -10.7688 0.2881 0.2881 0.4144 0.4144 0.5294 0.5294 0.6186 0.6186 0.7850 0.7850 1.9784 1.9784 3.3479 3.3479 3.3619 3.3619 3.5086 3.5086 3.6185 3.6185 3.6413 3.6413 3.8080 3.8080 5.0865 5.0865 5.1308 5.1308 5.1322 5.1322 5.1759 5.1759 6.0486 6.0486 7.1249 7.1249 10.9999 10.9999 11.1873 11.1873 k = 0.0000 0.0000 0.1922 ( 3850 PWs) bands (ev): -10.9376 -10.9376 -10.7767 -10.7767 0.2960 0.2960 0.4099 0.4099 0.5332 0.5332 0.6146 0.6146 0.8251 0.8251 1.9087 1.9087 3.3603 3.3603 3.3658 3.3658 3.5141 3.5141 3.6226 3.6226 3.6352 3.6352 3.7986 3.7986 5.0889 5.0889 5.1306 5.1306 5.1330 5.1330 5.1742 5.1742 6.1010 6.1010 7.0788 7.0788 11.0591 11.0591 11.1963 11.1963 k = 0.0000 0.0000 0.2050 ( 3850 PWs) bands (ev): -10.9298 -10.9298 -10.7850 -10.7850 0.3038 0.3038 0.4051 0.4051 0.5372 0.5372 0.6105 0.6105 0.8681 0.8681 1.8389 1.8389 3.3698 3.3698 3.3707 3.3707 3.5199 3.5199 3.6277 3.6277 3.6288 3.6288 3.7887 3.7887 5.0915 5.0915 5.1289 5.1289 5.1353 5.1353 5.1725 5.1725 6.1546 6.1546 7.0309 7.0309 11.1214 11.1214 11.2066 11.2066 k = 0.0000 0.0000 0.2178 ( 3856 PWs) bands (ev): -10.9216 -10.9216 -10.7936 -10.7936 0.3114 0.3114 0.4001 0.4001 0.5414 0.5414 0.6062 0.6062 0.9139 0.9139 1.7692 1.7692 3.3737 3.3737 3.3792 3.3792 3.5260 3.5260 3.6222 3.6222 3.6337 3.6337 3.7784 3.7784 5.0941 5.0941 5.1272 5.1272 5.1377 5.1377 5.1706 5.1706 6.2093 6.2093 6.9814 6.9814 11.1866 11.1866 11.2181 11.2181 k = 0.0000 0.0000 0.2306 ( 3856 PWs) bands (ev): -10.9132 -10.9132 -10.8024 -10.8024 0.3188 0.3188 0.3949 0.3949 0.5458 0.5458 0.6018 0.6018 0.9624 0.9624 1.6998 1.6998 3.3776 3.3776 3.3859 3.3859 3.5322 3.5322 3.6155 3.6155 3.6407 3.6407 3.7678 3.7678 5.0967 5.0967 5.1253 5.1253 5.1402 5.1402 5.1686 5.1686 6.2648 6.2648 6.9305 6.9305 11.2310 11.2310 11.2547 11.2547 k = 0.0000 0.0000 0.2434 ( 3856 PWs) bands (ev): -10.9045 -10.9045 -10.8115 -10.8115 0.3261 0.3261 0.3895 0.3895 0.5502 0.5502 0.5973 0.5973 1.0134 1.0134 1.6310 1.6310 3.3813 3.3813 3.3909 3.3909 3.5387 3.5387 3.6087 3.6087 3.6488 3.6488 3.7568 3.7568 5.0993 5.0993 5.1233 5.1233 5.1426 5.1426 5.1666 5.1666 6.3209 6.3209 6.8784 6.8784 11.2452 11.2452 11.3165 11.3165 k = 0.0000 0.0000 0.2563 ( 3862 PWs) bands (ev): -10.8956 -10.8956 -10.8207 -10.8207 0.3332 0.3332 0.3839 0.3839 0.5548 0.5548 0.5927 0.5927 1.0668 1.0668 1.5629 1.5629 3.3849 3.3849 3.3944 3.3944 3.5452 3.5452 3.6017 3.6017 3.6578 3.6578 3.7455 3.7455 5.1019 5.1019 5.1212 5.1212 5.1451 5.1451 5.1644 5.1644 6.3775 6.3775 6.8253 6.8253 11.2607 11.2607 11.3317 11.3317 k = 0.0000 0.0000 0.2691 ( 3868 PWs) bands (ev): -10.8865 -10.8865 -10.8300 -10.8300 0.3401 0.3401 0.3782 0.3782 0.5594 0.5594 0.5880 0.5880 1.1225 1.1225 1.4957 1.4957 3.3882 3.3882 3.3964 3.3964 3.5520 3.5520 3.5946 3.5946 3.6674 3.6674 3.7341 3.7341 5.1045 5.1045 5.1190 5.1190 5.1476 5.1476 5.1622 5.1622 6.4343 6.4343 6.7711 6.7711 11.2776 11.2776 11.3482 11.3482 k = 0.0000 0.0000 0.2819 ( 3880 PWs) bands (ev): -10.8772 -10.8772 -10.8395 -10.8395 0.3468 0.3468 0.3722 0.3722 0.5641 0.5641 0.5832 0.5832 1.1804 1.1804 1.4297 1.4297 3.3911 3.3911 3.3970 3.3970 3.5589 3.5589 3.5874 3.5874 3.6777 3.6777 3.7226 3.7226 5.1070 5.1070 5.1168 5.1168 5.1501 5.1501 5.1599 5.1599 6.4911 6.4911 6.7161 6.7161 11.2958 11.2958 11.3661 11.3661 k = 0.0000 0.0000 0.2947 ( 3880 PWs) bands (ev): -10.8679 -10.8679 -10.8490 -10.8490 0.3534 0.3534 0.3661 0.3661 0.5689 0.5689 0.5785 0.5785 1.2401 1.2401 1.3650 1.3650 3.3937 3.3937 3.3967 3.3967 3.5660 3.5660 3.5802 3.5802 3.6886 3.6886 3.7111 3.7111 5.1095 5.1095 5.1144 5.1144 5.1526 5.1526 5.1575 5.1575 6.5479 6.5479 6.6605 6.6605 11.3152 11.3152 11.3578 11.3578 k = 0.0000 0.0000 0.3075 ( 3880 PWs) bands (ev): -10.8584 -10.8584 -10.8584 -10.8584 0.3598 0.3598 0.3598 0.3598 0.5737 0.5737 0.5737 0.5737 1.3017 1.3017 1.3017 1.3017 3.3956 3.3956 3.3956 3.3956 3.5731 3.5731 3.5731 3.5731 3.6997 3.6997 3.6997 3.6997 5.1120 5.1120 5.1120 5.1120 5.1551 5.1551 5.1551 5.1551 6.6044 6.6044 6.6044 6.6044 11.3359 11.3359 11.3359 11.3359 k = 0.0000 0.0000 0.3075 ( 3880 PWs) bands (ev): -10.8584 -10.8584 -10.8584 -10.8584 0.3598 0.3598 0.3598 0.3598 0.5737 0.5737 0.5737 0.5737 1.3017 1.3017 1.3017 1.3017 3.3956 3.3956 3.3956 3.3956 3.5731 3.5731 3.5731 3.5731 3.6997 3.6997 3.6997 3.6997 5.1120 5.1120 5.1120 5.1120 5.1551 5.1551 5.1551 5.1551 6.6044 6.6044 6.6044 6.6044 11.3359 11.3359 11.3359 11.3359 k = 0.0111 0.0064 0.3075 ( 3884 PWs) bands (ev): -10.8581 -10.8581 -10.8581 -10.8581 0.3588 0.3588 0.3588 0.3588 0.5727 0.5727 0.5727 0.5727 1.3027 1.3027 1.3027 1.3027 3.3956 3.3956 3.3956 3.3956 3.5731 3.5731 3.5731 3.5731 3.7000 3.7000 3.7000 3.7000 5.1080 5.1080 5.1080 5.1080 5.1519 5.1519 5.1519 5.1519 6.6110 6.6110 6.6110 6.6110 11.3321 11.3321 11.3321 11.3321 k = 0.0222 0.0128 0.3075 ( 3888 PWs) bands (ev): -10.8571 -10.8571 -10.8571 -10.8571 0.3557 0.3557 0.3557 0.3557 0.5699 0.5699 0.5699 0.5699 1.3055 1.3055 1.3055 1.3055 3.3957 3.3957 3.3957 3.3957 3.5733 3.5733 3.5733 3.5733 3.7009 3.7009 3.7009 3.7009 5.0954 5.0954 5.0954 5.0954 5.1433 5.1433 5.1433 5.1433 6.6306 6.6306 6.6306 6.6306 11.3147 11.3147 11.3147 11.3147 k = 0.0333 0.0192 0.3075 ( 3884 PWs) bands (ev): -10.8555 -10.8555 -10.8555 -10.8555 0.3504 0.3504 0.3504 0.3504 0.5656 0.5656 0.5656 0.5656 1.3102 1.3102 1.3102 1.3102 3.3958 3.3958 3.3958 3.3958 3.5736 3.5736 3.5736 3.5736 3.7024 3.7024 3.7024 3.7024 5.0735 5.0735 5.0735 5.0735 5.1311 5.1311 5.1311 5.1311 6.6621 6.6621 6.6621 6.6621 11.2793 11.2793 11.2793 11.2793 k = 0.0444 0.0257 0.3075 ( 3878 PWs) bands (ev): -10.8532 -10.8532 -10.8532 -10.8532 0.3425 0.3425 0.3425 0.3425 0.5602 0.5602 0.5602 0.5602 1.3164 1.3164 1.3164 1.3164 3.3960 3.3960 3.3960 3.3960 3.5741 3.5741 3.5741 3.5741 3.7045 3.7045 3.7045 3.7045 5.0425 5.0425 5.0425 5.0425 5.1161 5.1161 5.1161 5.1161 6.7042 6.7042 6.7042 6.7042 11.2321 11.2321 11.2321 11.2321 k = 0.0556 0.0321 0.3075 ( 3888 PWs) bands (ev): -10.8502 -10.8502 -10.8502 -10.8502 0.3316 0.3316 0.3316 0.3316 0.5545 0.5545 0.5545 0.5545 1.3241 1.3241 1.3241 1.3241 3.3962 3.3962 3.3962 3.3962 3.5745 3.5745 3.5745 3.5745 3.7073 3.7073 3.7073 3.7073 5.0037 5.0037 5.0037 5.0037 5.0987 5.0987 5.0987 5.0987 6.7554 6.7554 6.7554 6.7554 11.1789 11.1789 11.1789 11.1789 k = 0.0667 0.0385 0.3075 ( 3898 PWs) bands (ev): -10.8467 -10.8467 -10.8467 -10.8467 0.3174 0.3174 0.3174 0.3174 0.5490 0.5490 0.5490 0.5490 1.3330 1.3330 1.3330 1.3330 3.3964 3.3964 3.3964 3.3964 3.5751 3.5751 3.5751 3.5751 3.7106 3.7106 3.7106 3.7106 4.9588 4.9588 4.9588 4.9588 5.0787 5.0787 5.0787 5.0787 6.8141 6.8141 6.8141 6.8141 11.1230 11.1230 11.1230 11.1230 k = 0.0778 0.0449 0.3075 ( 3890 PWs) bands (ev): -10.8425 -10.8425 -10.8425 -10.8425 0.2997 0.2997 0.2997 0.2997 0.5443 0.5443 0.5443 0.5443 1.3429 1.3429 1.3429 1.3429 3.3967 3.3967 3.3967 3.3967 3.5757 3.5757 3.5757 3.5757 3.7147 3.7147 3.7147 3.7147 4.9094 4.9094 4.9094 4.9094 5.0560 5.0560 5.0560 5.0560 6.8787 6.8787 6.8787 6.8787 11.0665 11.0665 11.0665 11.0665 k = 0.0889 0.0513 0.3075 ( 3902 PWs) bands (ev): -10.8378 -10.8378 -10.8378 -10.8378 0.2783 0.2783 0.2783 0.2783 0.5407 0.5407 0.5407 0.5407 1.3536 1.3536 1.3536 1.3536 3.3970 3.3970 3.3970 3.3970 3.5763 3.5763 3.5763 3.5763 3.7193 3.7193 3.7193 3.7193 4.8566 4.8566 4.8566 4.8566 5.0307 5.0307 5.0307 5.0307 6.9477 6.9477 6.9477 6.9477 11.0109 11.0109 11.0109 11.0109 k = 0.1000 0.0577 0.3075 ( 3902 PWs) bands (ev): -10.8324 -10.8324 -10.8324 -10.8324 0.2534 0.2534 0.2534 0.2534 0.5385 0.5385 0.5385 0.5385 1.3649 1.3649 1.3649 1.3649 3.3973 3.3973 3.3973 3.3973 3.5770 3.5770 3.5770 3.5770 3.7245 3.7245 3.7245 3.7245 4.8014 4.8014 4.8014 4.8014 5.0029 5.0029 5.0029 5.0029 7.0200 7.0200 7.0200 7.0200 10.9572 10.9572 10.9572 10.9572 k = 0.1111 0.0642 0.3075 ( 3898 PWs) bands (ev): -10.8265 -10.8265 -10.8265 -10.8265 0.2252 0.2252 0.2252 0.2252 0.5378 0.5378 0.5378 0.5378 1.3766 1.3766 1.3766 1.3766 3.3976 3.3976 3.3976 3.3976 3.5776 3.5776 3.5776 3.5776 3.7304 3.7304 3.7304 3.7304 4.7448 4.7448 4.7448 4.7448 4.9728 4.9728 4.9728 4.9728 7.0942 7.0942 7.0942 7.0942 10.9063 10.9063 10.9063 10.9063 k = 0.1222 0.0706 0.3075 ( 3898 PWs) bands (ev): -10.8201 -10.8201 -10.8201 -10.8201 0.1940 0.1940 0.1940 0.1940 0.5384 0.5384 0.5384 0.5384 1.3885 1.3885 1.3885 1.3885 3.3979 3.3979 3.3979 3.3979 3.5781 3.5781 3.5781 3.5781 3.7369 3.7369 3.7369 3.7369 4.6874 4.6874 4.6874 4.6874 4.9405 4.9405 4.9405 4.9405 7.1694 7.1694 7.1694 7.1694 10.8591 10.8591 10.8591 10.8591 k = 0.1333 0.0770 0.3075 ( 3902 PWs) bands (ev): -10.8132 -10.8132 -10.8132 -10.8132 0.1602 0.1602 0.1602 0.1602 0.5403 0.5403 0.5403 0.5403 1.4006 1.4006 1.4006 1.4006 3.3982 3.3982 3.3982 3.3982 3.5787 3.5787 3.5787 3.5787 3.7439 3.7439 3.7439 3.7439 4.6297 4.6297 4.6297 4.6297 4.9063 4.9063 4.9063 4.9063 7.2445 7.2445 7.2445 7.2445 10.8162 10.8162 10.8162 10.8162 k = 0.1444 0.0834 0.3075 ( 3898 PWs) bands (ev): -10.8058 -10.8058 -10.8058 -10.8058 0.1241 0.1241 0.1241 0.1241 0.5433 0.5433 0.5433 0.5433 1.4126 1.4126 1.4126 1.4126 3.3985 3.3985 3.3985 3.3985 3.5791 3.5791 3.5791 3.5791 3.7514 3.7514 3.7514 3.7514 4.5722 4.5722 4.5722 4.5722 4.8704 4.8704 4.8704 4.8704 7.3184 7.3184 7.3184 7.3184 10.7783 10.7783 10.7783 10.7783 k = 0.1556 0.0898 0.3075 ( 3896 PWs) bands (ev): -10.7980 -10.7980 -10.7980 -10.7980 0.0862 0.0862 0.0862 0.0862 0.5473 0.5473 0.5473 0.5473 1.4246 1.4246 1.4246 1.4246 3.3987 3.3987 3.3987 3.3987 3.5794 3.5794 3.5794 3.5794 3.7594 3.7594 3.7594 3.7594 4.5154 4.5154 4.5154 4.5154 4.8329 4.8329 4.8329 4.8329 7.3905 7.3905 7.3905 7.3905 10.7458 10.7458 10.7458 10.7458 k = 0.1667 0.0962 0.3075 ( 3892 PWs) bands (ev): -10.7897 -10.7897 -10.7897 -10.7897 0.0468 0.0468 0.0468 0.0468 0.5522 0.5522 0.5522 0.5522 1.4364 1.4364 1.4364 1.4364 3.3989 3.3989 3.3989 3.3989 3.5796 3.5796 3.5796 3.5796 3.7676 3.7676 3.7676 3.7676 4.4596 4.4596 4.4596 4.4596 4.7943 4.7943 4.7943 4.7943 7.4597 7.4597 7.4597 7.4597 10.7191 10.7191 10.7191 10.7191 k = 0.1778 0.1026 0.3075 ( 3892 PWs) bands (ev): -10.7811 -10.7811 -10.7811 -10.7811 0.0061 0.0061 0.0061 0.0061 0.5578 0.5578 0.5578 0.5578 1.4480 1.4480 1.4480 1.4480 3.3991 3.3991 3.3991 3.3991 3.5797 3.5797 3.5797 3.5797 3.7759 3.7759 3.7759 3.7759 4.4052 4.4052 4.4052 4.4052 4.7546 4.7546 4.7546 4.7546 7.5254 7.5254 7.5254 7.5254 10.6985 10.6985 10.6985 10.6985 k = 0.1889 0.1091 0.3075 ( 3896 PWs) bands (ev): -10.7722 -10.7722 -10.7722 -10.7722 -0.0356 -0.0356 -0.0356 -0.0356 0.5641 0.5641 0.5641 0.5641 1.4593 1.4593 1.4593 1.4593 3.3992 3.3992 3.3992 3.3992 3.5797 3.5797 3.5797 3.5797 3.7842 3.7842 3.7842 3.7842 4.3526 4.3526 4.3526 4.3526 4.7141 4.7141 4.7141 4.7141 7.5868 7.5868 7.5868 7.5868 10.6840 10.6840 10.6840 10.6840 k = 0.2000 0.1155 0.3075 ( 3892 PWs) bands (ev): -10.7630 -10.7630 -10.7630 -10.7630 -0.0779 -0.0779 -0.0779 -0.0779 0.5709 0.5709 0.5709 0.5709 1.4703 1.4703 1.4703 1.4703 3.3994 3.3994 3.3994 3.3994 3.5795 3.5795 3.5795 3.5795 3.7921 3.7921 3.7921 3.7921 4.3021 4.3021 4.3021 4.3021 4.6730 4.6730 4.6730 4.6730 7.6434 7.6434 7.6434 7.6434 10.6755 10.6755 10.6755 10.6755 k = 0.2111 0.1219 0.3075 ( 3892 PWs) bands (ev): -10.7535 -10.7535 -10.7535 -10.7535 -0.1207 -0.1207 -0.1207 -0.1207 0.5783 0.5783 0.5783 0.5783 1.4809 1.4809 1.4809 1.4809 3.3994 3.3994 3.3994 3.3994 3.5791 3.5791 3.5791 3.5791 3.7993 3.7993 3.7993 3.7993 4.2542 4.2542 4.2542 4.2542 4.6316 4.6316 4.6316 4.6316 7.6946 7.6946 7.6946 7.6946 10.6727 10.6727 10.6727 10.6727 k = 0.2222 0.1283 0.3075 ( 3896 PWs) bands (ev): -10.7438 -10.7438 -10.7438 -10.7438 -0.1637 -0.1637 -0.1637 -0.1637 0.5860 0.5860 0.5860 0.5860 1.4912 1.4912 1.4912 1.4912 3.3995 3.3995 3.3995 3.3995 3.5786 3.5786 3.5786 3.5786 3.8052 3.8052 3.8052 3.8052 4.2096 4.2096 4.2096 4.2096 4.5899 4.5899 4.5899 4.5899 7.7402 7.7402 7.7402 7.7402 10.6749 10.6749 10.6749 10.6749 k = 0.2333 0.1347 0.3075 ( 3896 PWs) bands (ev): -10.7340 -10.7340 -10.7340 -10.7340 -0.2067 -0.2067 -0.2067 -0.2067 0.5942 0.5942 0.5942 0.5942 1.5010 1.5010 1.5010 1.5010 3.3995 3.3995 3.3995 3.3995 3.5778 3.5778 3.5778 3.5778 3.8092 3.8092 3.8092 3.8092 4.1691 4.1691 4.1691 4.1691 4.5483 4.5483 4.5483 4.5483 7.7800 7.7800 7.7800 7.7800 10.6812 10.6812 10.6812 10.6812 k = 0.2444 0.1411 0.3075 ( 3904 PWs) bands (ev): -10.7241 -10.7241 -10.7241 -10.7241 -0.2495 -0.2495 -0.2495 -0.2495 0.6026 0.6026 0.6026 0.6026 1.5104 1.5104 1.5104 1.5104 3.3994 3.3994 3.3994 3.3994 3.5766 3.5766 3.5766 3.5766 3.8102 3.8102 3.8102 3.8102 4.1336 4.1336 4.1336 4.1336 4.5069 4.5069 4.5069 4.5069 7.8139 7.8139 7.8139 7.8139 10.6904 10.6904 10.6904 10.6904 k = 0.2556 0.1475 0.3075 ( 3904 PWs) bands (ev): -10.7141 -10.7141 -10.7141 -10.7141 -0.2920 -0.2920 -0.2920 -0.2920 0.6113 0.6113 0.6113 0.6113 1.5194 1.5194 1.5194 1.5194 3.3993 3.3993 3.3993 3.3993 3.5752 3.5752 3.5752 3.5752 3.8075 3.8075 3.8075 3.8075 4.1042 4.1042 4.1042 4.1042 4.4659 4.4659 4.4659 4.4659 7.8421 7.8421 7.8421 7.8421 10.7014 10.7014 10.7014 10.7014 k = 0.2667 0.1540 0.3075 ( 3908 PWs) bands (ev): -10.7040 -10.7040 -10.7040 -10.7040 -0.3338 -0.3338 -0.3338 -0.3338 0.6201 0.6201 0.6201 0.6201 1.5279 1.5279 1.5279 1.5279 3.3991 3.3991 3.3991 3.3991 3.5733 3.5733 3.5733 3.5733 3.8001 3.8001 3.8001 3.8001 4.0818 4.0818 4.0818 4.0818 4.4256 4.4256 4.4256 4.4256 7.8649 7.8649 7.8649 7.8649 10.7126 10.7126 10.7126 10.7126 k = 0.2778 0.1604 0.3075 ( 3912 PWs) bands (ev): -10.6940 -10.6940 -10.6940 -10.6940 -0.3749 -0.3749 -0.3749 -0.3749 0.6291 0.6291 0.6291 0.6291 1.5360 1.5360 1.5360 1.5360 3.3989 3.3989 3.3989 3.3989 3.5709 3.5709 3.5709 3.5709 3.7878 3.7878 3.7878 3.7878 4.0668 4.0668 4.0668 4.0668 4.3859 4.3859 4.3859 4.3859 7.8826 7.8826 7.8826 7.8826 10.7229 10.7229 10.7229 10.7229 k = 0.2889 0.1668 0.3075 ( 3914 PWs) bands (ev): -10.6841 -10.6841 -10.6841 -10.6841 -0.4151 -0.4151 -0.4151 -0.4151 0.6382 0.6382 0.6382 0.6382 1.5436 1.5436 1.5436 1.5436 3.3986 3.3986 3.3986 3.3986 3.5677 3.5677 3.5677 3.5677 3.7712 3.7712 3.7712 3.7712 4.0586 4.0586 4.0586 4.0586 4.3473 4.3473 4.3473 4.3473 7.8956 7.8956 7.8956 7.8956 10.7311 10.7311 10.7311 10.7311 k = 0.3000 0.1732 0.3075 ( 3912 PWs) bands (ev): -10.6743 -10.6743 -10.6743 -10.6743 -0.4542 -0.4542 -0.4542 -0.4542 0.6473 0.6473 0.6473 0.6473 1.5508 1.5508 1.5508 1.5508 3.3983 3.3983 3.3983 3.3983 3.5636 3.5636 3.5636 3.5636 3.7517 3.7517 3.7517 3.7517 4.0561 4.0561 4.0561 4.0561 4.3098 4.3098 4.3098 4.3098 7.9045 7.9045 7.9045 7.9045 10.7364 10.7364 10.7364 10.7364 k = 0.3111 0.1796 0.3075 ( 3910 PWs) bands (ev): -10.6647 -10.6647 -10.6647 -10.6647 -0.4920 -0.4920 -0.4920 -0.4920 0.6563 0.6563 0.6563 0.6563 1.5576 1.5576 1.5576 1.5576 3.3979 3.3979 3.3979 3.3979 3.5583 3.5583 3.5583 3.5583 3.7309 3.7309 3.7309 3.7309 4.0578 4.0578 4.0578 4.0578 4.2737 4.2737 4.2737 4.2737 7.9098 7.9098 7.9098 7.9098 10.7384 10.7384 10.7384 10.7384 k = 0.3222 0.1860 0.3075 ( 3910 PWs) bands (ev): -10.6554 -10.6554 -10.6554 -10.6554 -0.5285 -0.5285 -0.5285 -0.5285 0.6652 0.6652 0.6652 0.6652 1.5638 1.5638 1.5638 1.5638 3.3975 3.3975 3.3975 3.3975 3.5514 3.5514 3.5514 3.5514 3.7104 3.7104 3.7104 3.7104 4.0623 4.0623 4.0623 4.0623 4.2392 4.2392 4.2392 4.2392 7.9120 7.9120 7.9120 7.9120 10.7371 10.7371 10.7371 10.7371 k = 0.3333 0.1925 0.3075 ( 3910 PWs) bands (ev): -10.6463 -10.6463 -10.6463 -10.6463 -0.5635 -0.5635 -0.5635 -0.5635 0.6740 0.6740 0.6740 0.6740 1.5697 1.5697 1.5697 1.5697 3.3969 3.3969 3.3969 3.3969 3.5427 3.5427 3.5427 3.5427 3.6915 3.6915 3.6915 3.6915 4.0684 4.0684 4.0684 4.0684 4.2067 4.2067 4.2067 4.2067 7.9116 7.9116 7.9116 7.9116 10.7326 10.7326 10.7326 10.7326 k = 0.3444 0.1989 0.3075 ( 3906 PWs) bands (ev): -10.6375 -10.6375 -10.6375 -10.6375 -0.5969 -0.5969 -0.5969 -0.5969 0.6825 0.6825 0.6825 0.6825 1.5751 1.5751 1.5751 1.5751 3.3963 3.3963 3.3963 3.3963 3.5320 3.5320 3.5320 3.5320 3.6751 3.6751 3.6751 3.6751 4.0747 4.0747 4.0747 4.0747 4.1770 4.1770 4.1770 4.1770 7.9091 7.9091 7.9091 7.9091 10.7254 10.7254 10.7254 10.7254 k = 0.3556 0.2053 0.3075 ( 3906 PWs) bands (ev): -10.6291 -10.6291 -10.6291 -10.6291 -0.6285 -0.6285 -0.6285 -0.6285 0.6908 0.6908 0.6908 0.6908 1.5800 1.5800 1.5800 1.5800 3.3955 3.3955 3.3955 3.3955 3.5193 3.5193 3.5193 3.5193 3.6615 3.6615 3.6615 3.6615 4.0791 4.0791 4.0791 4.0791 4.1517 4.1517 4.1517 4.1517 7.9050 7.9050 7.9050 7.9050 10.7160 10.7160 10.7160 10.7160 k = 0.3667 0.2117 0.3075 ( 3902 PWs) bands (ev): -10.6212 -10.6212 -10.6212 -10.6212 -0.6583 -0.6583 -0.6583 -0.6583 0.6987 0.6987 0.6987 0.6987 1.5846 1.5846 1.5846 1.5846 3.3945 3.3945 3.3945 3.3945 3.5052 3.5052 3.5052 3.5052 3.6508 3.6508 3.6508 3.6508 4.0770 4.0770 4.0770 4.0770 4.1351 4.1351 4.1351 4.1351 7.8996 7.8996 7.8996 7.8996 10.7049 10.7049 10.7049 10.7049 k = 0.3778 0.2181 0.3075 ( 3906 PWs) bands (ev): -10.6137 -10.6137 -10.6137 -10.6137 -0.6861 -0.6861 -0.6861 -0.6861 0.7063 0.7063 0.7063 0.7063 1.5887 1.5887 1.5887 1.5887 3.3933 3.3933 3.3933 3.3933 3.4905 3.4905 3.4905 3.4905 3.6424 3.6424 3.6424 3.6424 4.0645 4.0645 4.0645 4.0645 4.1308 4.1308 4.1308 4.1308 7.8934 7.8934 7.8934 7.8934 10.6927 10.6927 10.6927 10.6927 k = 0.3889 0.2245 0.3075 ( 3914 PWs) bands (ev): -10.6067 -10.6067 -10.6067 -10.6067 -0.7118 -0.7118 -0.7118 -0.7118 0.7134 0.7134 0.7134 0.7134 1.5924 1.5924 1.5924 1.5924 3.3917 3.3917 3.3917 3.3917 3.4757 3.4757 3.4757 3.4757 3.6361 3.6361 3.6361 3.6361 4.0458 4.0458 4.0458 4.0458 4.1345 4.1345 4.1345 4.1345 7.8867 7.8867 7.8867 7.8867 10.6800 10.6800 10.6800 10.6800 k = 0.4000 0.2309 0.3075 ( 3904 PWs) bands (ev): -10.6002 -10.6002 -10.6002 -10.6002 -0.7353 -0.7353 -0.7353 -0.7353 0.7200 0.7200 0.7200 0.7200 1.5958 1.5958 1.5958 1.5958 3.3896 3.3896 3.3896 3.3896 3.4619 3.4619 3.4619 3.4619 3.6312 3.6312 3.6312 3.6312 4.0260 4.0260 4.0260 4.0260 4.1412 4.1412 4.1412 4.1412 7.8797 7.8797 7.8797 7.8797 10.6672 10.6672 10.6672 10.6672 k = 0.4111 0.2374 0.3075 ( 3900 PWs) bands (ev): -10.5943 -10.5943 -10.5943 -10.5943 -0.7566 -0.7566 -0.7566 -0.7566 0.7261 0.7261 0.7261 0.7261 1.5987 1.5987 1.5987 1.5987 3.3869 3.3869 3.3869 3.3869 3.4495 3.4495 3.4495 3.4495 3.6274 3.6274 3.6274 3.6274 4.0070 4.0070 4.0070 4.0070 4.1486 4.1486 4.1486 4.1486 7.8729 7.8729 7.8729 7.8729 10.6547 10.6547 10.6547 10.6547 k = 0.4222 0.2438 0.3075 ( 3904 PWs) bands (ev): -10.5890 -10.5890 -10.5890 -10.5890 -0.7755 -0.7755 -0.7755 -0.7755 0.7315 0.7315 0.7315 0.7315 1.6013 1.6013 1.6013 1.6013 3.3834 3.3834 3.3834 3.3834 3.4391 3.4391 3.4391 3.4391 3.6245 3.6245 3.6245 3.6245 3.9896 3.9896 3.9896 3.9896 4.1558 4.1558 4.1558 4.1558 7.8663 7.8663 7.8663 7.8663 10.6429 10.6429 10.6429 10.6429 k = 0.4333 0.2502 0.3075 ( 3914 PWs) bands (ev): -10.5844 -10.5844 -10.5844 -10.5844 -0.7921 -0.7921 -0.7921 -0.7921 0.7363 0.7363 0.7363 0.7363 1.6035 1.6035 1.6035 1.6035 3.3790 3.3790 3.3790 3.3790 3.4308 3.4308 3.4308 3.4308 3.6222 3.6222 3.6222 3.6222 3.9742 3.9742 3.9742 3.9742 4.1626 4.1626 4.1626 4.1626 7.8602 7.8602 7.8602 7.8602 10.6321 10.6321 10.6321 10.6321 k = 0.4444 0.2566 0.3075 ( 3910 PWs) bands (ev): -10.5804 -10.5804 -10.5804 -10.5804 -0.8062 -0.8062 -0.8062 -0.8062 0.7405 0.7405 0.7405 0.7405 1.6053 1.6053 1.6053 1.6053 3.3742 3.3742 3.3742 3.3742 3.4249 3.4249 3.4249 3.4249 3.6204 3.6204 3.6204 3.6204 3.9611 3.9611 3.9611 3.9611 4.1686 4.1686 4.1686 4.1686 7.8547 7.8547 7.8547 7.8547 10.6225 10.6225 10.6225 10.6225 k = 0.4556 0.2630 0.3075 ( 3916 PWs) bands (ev): -10.5771 -10.5771 -10.5771 -10.5771 -0.8179 -0.8179 -0.8179 -0.8179 0.7440 0.7440 0.7440 0.7440 1.6068 1.6068 1.6068 1.6068 3.3694 3.3694 3.3694 3.3694 3.4207 3.4207 3.4207 3.4207 3.6190 3.6190 3.6190 3.6190 3.9501 3.9501 3.9501 3.9501 4.1736 4.1736 4.1736 4.1736 7.8501 7.8501 7.8501 7.8501 10.6144 10.6144 10.6144 10.6144 k = 0.4667 0.2694 0.3075 ( 3910 PWs) bands (ev): -10.5746 -10.5746 -10.5746 -10.5746 -0.8269 -0.8269 -0.8269 -0.8269 0.7467 0.7467 0.7467 0.7467 1.6080 1.6080 1.6080 1.6080 3.3651 3.3651 3.3651 3.3651 3.4179 3.4179 3.4179 3.4179 3.6180 3.6180 3.6180 3.6180 3.9416 3.9416 3.9416 3.9416 4.1777 4.1777 4.1777 4.1777 7.8464 7.8464 7.8464 7.8464 10.6080 10.6080 10.6080 10.6080 k = 0.4778 0.2758 0.3075 ( 3906 PWs) bands (ev): -10.5727 -10.5727 -10.5727 -10.5727 -0.8335 -0.8335 -0.8335 -0.8335 0.7486 0.7486 0.7486 0.7486 1.6088 1.6088 1.6088 1.6088 3.3617 3.3617 3.3617 3.3617 3.4162 3.4162 3.4162 3.4162 3.6173 3.6173 3.6173 3.6173 3.9355 3.9355 3.9355 3.9355 4.1807 4.1807 4.1807 4.1807 7.8437 7.8437 7.8437 7.8437 10.6033 10.6033 10.6033 10.6033 k = 0.4889 0.2823 0.3075 ( 3898 PWs) bands (ev): -10.5716 -10.5716 -10.5716 -10.5716 -0.8374 -0.8374 -0.8374 -0.8374 0.7498 0.7498 0.7498 0.7498 1.6093 1.6093 1.6093 1.6093 3.3596 3.3596 3.3596 3.3596 3.4153 3.4153 3.4153 3.4153 3.6169 3.6169 3.6169 3.6169 3.9318 3.9318 3.9318 3.9318 4.1825 4.1825 4.1825 4.1825 7.8420 7.8420 7.8420 7.8420 10.6004 10.6004 10.6004 10.6004 k = 0.5000 0.2887 0.3075 ( 3900 PWs) bands (ev): -10.5712 -10.5712 -10.5712 -10.5712 -0.8387 -0.8387 -0.8387 -0.8387 0.7502 0.7502 0.7502 0.7502 1.6095 1.6095 1.6095 1.6095 3.3588 3.3588 3.3588 3.3588 3.4150 3.4150 3.4150 3.4150 3.6168 3.6168 3.6168 3.6168 3.9305 3.9305 3.9305 3.9305 4.1831 4.1831 4.1831 4.1831 7.8415 7.8415 7.8415 7.8415 10.5995 10.5995 10.5995 10.5995 k = 0.5000 0.2887 0.3075 ( 3900 PWs) bands (ev): -10.5712 -10.5712 -10.5712 -10.5712 -0.8387 -0.8387 -0.8387 -0.8387 0.7502 0.7502 0.7502 0.7502 1.6095 1.6095 1.6095 1.6095 3.3588 3.3588 3.3588 3.3588 3.4150 3.4150 3.4150 3.4150 3.6168 3.6168 3.6168 3.6168 3.9305 3.9305 3.9305 3.9305 4.1831 4.1831 4.1831 4.1831 7.8415 7.8415 7.8415 7.8415 10.5995 10.5995 10.5995 10.5995 k = 0.4936 0.2998 0.3075 ( 3896 PWs) bands (ev): -10.5712 -10.5712 -10.5710 -10.5710 -0.8407 -0.8407 -0.8350 -0.8350 0.7456 0.7456 0.7506 0.7506 1.6093 1.6093 1.6109 1.6109 3.3532 3.3532 3.3637 3.3637 3.4101 3.4101 3.4195 3.4195 3.6152 3.6152 3.6182 3.6182 3.9229 3.9229 3.9356 3.9356 4.1810 4.1810 4.1859 4.1859 7.8431 7.8431 7.8488 7.8488 10.6015 10.6015 10.6031 10.6031 k = 0.4872 0.3109 0.3075 ( 3896 PWs) bands (ev): -10.5710 -10.5710 -10.5706 -10.5706 -0.8411 -0.8411 -0.8298 -0.8298 0.7367 0.7367 0.7468 0.7468 1.6103 1.6103 1.6135 1.6135 3.3468 3.3468 3.3678 3.3678 3.4049 3.4049 3.4236 3.4236 3.6132 3.6132 3.6193 3.6193 3.9127 3.9127 3.9381 3.9381 4.1794 4.1794 4.1893 4.1893 7.8537 7.8537 7.8651 7.8651 10.6093 10.6093 10.6125 10.6125 k = 0.4808 0.3220 0.3075 ( 3898 PWs) bands (ev): -10.5705 -10.5705 -10.5699 -10.5699 -0.8400 -0.8400 -0.8229 -0.8229 0.7237 0.7237 0.7390 0.7390 1.6125 1.6125 1.6173 1.6173 3.3396 3.3396 3.3711 3.3711 3.3993 3.3993 3.4272 3.4272 3.6109 3.6109 3.6201 3.6201 3.9002 3.9002 3.9381 3.9381 4.1785 4.1785 4.1933 4.1933 7.8728 7.8728 7.8900 7.8900 10.6229 10.6229 10.6277 10.6277 k = 0.4744 0.3331 0.3075 ( 3906 PWs) bands (ev): -10.5698 -10.5698 -10.5690 -10.5690 -0.8373 -0.8373 -0.8143 -0.8143 0.7066 0.7066 0.7273 0.7273 1.6158 1.6158 1.6220 1.6220 3.3316 3.3316 3.3736 3.3736 3.3934 3.3934 3.4304 3.4304 3.6083 3.6083 3.6208 3.6208 3.8857 3.8857 3.9357 3.9357 4.1782 4.1782 4.1979 4.1979 7.9002 7.9002 7.9231 7.9231 10.6423 10.6423 10.6487 10.6487 k = 0.4679 0.3442 0.3075 ( 3898 PWs) bands (ev): -10.5689 -10.5689 -10.5679 -10.5679 -0.8331 -0.8331 -0.8042 -0.8042 0.6857 0.6857 0.7120 0.7120 1.6201 1.6201 1.6277 1.6277 3.3229 3.3229 3.3755 3.3755 3.3874 3.3874 3.4332 3.4332 3.6053 3.6053 3.6214 3.6214 3.8695 3.8695 3.9314 3.9314 4.1785 4.1785 4.2030 4.2030 7.9352 7.9352 7.9639 7.9639 10.6678 10.6678 10.6756 10.6756 k = 0.4615 0.3553 0.3075 ( 3890 PWs) bands (ev): -10.5678 -10.5678 -10.5665 -10.5665 -0.8275 -0.8275 -0.7924 -0.7924 0.6612 0.6612 0.6933 0.6933 1.6251 1.6251 1.6341 1.6341 3.3135 3.3135 3.3766 3.3766 3.3812 3.3812 3.4355 3.4355 3.6020 3.6020 3.6218 3.6218 3.8520 3.8520 3.9252 3.9252 4.1793 4.1793 4.2086 4.2086 7.9770 7.9770 8.0117 8.0117 10.6993 10.6993 10.7084 10.7084 k = 0.4551 0.3664 0.3075 ( 3896 PWs) bands (ev): -10.5665 -10.5665 -10.5650 -10.5650 -0.8206 -0.8206 -0.7790 -0.7790 0.6333 0.6333 0.6717 0.6717 1.6309 1.6309 1.6410 1.6410 3.3034 3.3034 3.3748 3.3748 3.3771 3.3771 3.4372 3.4372 3.5983 3.5983 3.6221 3.6221 3.8335 3.8335 3.9176 3.9176 4.1806 4.1806 4.2145 4.2145 8.0249 8.0249 8.0655 8.0655 10.7370 10.7370 10.7473 10.7473 k = 0.4487 0.3775 0.3075 ( 3900 PWs) bands (ev): -10.5650 -10.5650 -10.5633 -10.5633 -0.8123 -0.8123 -0.7641 -0.7641 0.6024 0.6024 0.6474 0.6474 1.6372 1.6372 1.6484 1.6484 3.2928 3.2928 3.3684 3.3684 3.3769 3.3769 3.4382 3.4382 3.5942 3.5942 3.6223 3.6223 3.8146 3.8146 3.9088 3.9088 4.1824 4.1824 4.2207 4.2207 8.0779 8.0779 8.1245 8.1245 10.7809 10.7809 10.7923 10.7923 k = 0.4423 0.3886 0.3075 ( 3904 PWs) bands (ev): -10.5634 -10.5634 -10.5615 -10.5615 -0.8029 -0.8029 -0.7477 -0.7477 0.5688 0.5688 0.6207 0.6207 1.6438 1.6438 1.6560 1.6560 3.2816 3.2816 3.3621 3.3621 3.3762 3.3762 3.4386 3.4386 3.5899 3.5899 3.6224 3.6224 3.7956 3.7956 3.8992 3.8992 4.1847 4.1847 4.2273 4.2273 8.1350 8.1350 8.1876 8.1876 10.8314 10.8314 10.8434 10.8434 k = 0.4359 0.3997 0.3075 ( 3900 PWs) bands (ev): -10.5616 -10.5616 -10.5596 -10.5596 -0.7924 -0.7924 -0.7298 -0.7298 0.5328 0.5328 0.5921 0.5921 1.6508 1.6508 1.6638 1.6638 3.2701 3.2701 3.3558 3.3558 3.3749 3.3749 3.4383 3.4383 3.5854 3.5854 3.6225 3.6225 3.7770 3.7770 3.8891 3.8891 4.1874 4.1874 4.2340 4.2340 8.1952 8.1952 8.2539 8.2539 10.8884 10.8884 10.9007 10.9007 k = 0.4295 0.4108 0.3075 ( 3912 PWs) bands (ev): -10.5597 -10.5597 -10.5575 -10.5575 -0.7810 -0.7810 -0.7105 -0.7105 0.4947 0.4947 0.5620 0.5620 1.6578 1.6578 1.6716 1.6716 3.2582 3.2582 3.3496 3.3496 3.3731 3.3731 3.4371 3.4371 3.5808 3.5808 3.6225 3.6225 3.7591 3.7591 3.8787 3.8787 4.1904 4.1904 4.2408 4.2408 8.2574 8.2574 8.3222 8.3222 10.9519 10.9519 10.9641 10.9641 k = 0.4231 0.4219 0.3075 ( 3912 PWs) bands (ev): -10.5577 -10.5577 -10.5553 -10.5553 -0.7687 -0.7687 -0.6898 -0.6898 0.4549 0.4549 0.5308 0.5308 1.6649 1.6649 1.6793 1.6793 3.2462 3.2462 3.3437 3.3437 3.3709 3.3709 3.4351 3.4351 3.5763 3.5763 3.6224 3.6224 3.7422 3.7422 3.8683 3.8683 4.1938 4.1938 4.2476 4.2476 8.3207 8.3207 8.3915 8.3915 11.0219 11.0219 11.0333 11.0333 k = 0.4167 0.4330 0.3075 ( 3916 PWs) bands (ev): -10.5557 -10.5557 -10.5531 -10.5531 -0.7557 -0.7557 -0.6680 -0.6680 0.4137 0.4137 0.4988 0.4988 1.6719 1.6719 1.6869 1.6869 3.2342 3.2342 3.3380 3.3380 3.3683 3.3683 3.4323 3.4323 3.5719 3.5719 3.6224 3.6224 3.7265 3.7265 3.8580 3.8580 4.1973 4.1973 4.2544 4.2544 8.3839 8.3839 8.4606 8.4606 11.0982 11.0982 11.1078 11.1078 k = 0.4103 0.4441 0.3075 ( 3912 PWs) bands (ev): -10.5536 -10.5536 -10.5509 -10.5509 -0.7423 -0.7423 -0.6450 -0.6450 0.3717 0.3717 0.4665 0.4665 1.6786 1.6786 1.6941 1.6941 3.2225 3.2225 3.3326 3.3326 3.3653 3.3653 3.4287 3.4287 3.5679 3.5679 3.6224 3.6224 3.7121 3.7121 3.8481 3.8481 4.2010 4.2010 4.2610 4.2610 8.4461 8.4461 8.5285 8.5285 11.1803 11.1803 11.1870 11.1870 k = 0.4038 0.4552 0.3075 ( 3908 PWs) bands (ev): -10.5514 -10.5514 -10.5486 -10.5486 -0.7286 -0.7286 -0.6210 -0.6210 0.3291 0.3291 0.4345 0.4345 1.6851 1.6851 1.7011 1.7011 3.2110 3.2110 3.3275 3.3275 3.3620 3.3620 3.4243 3.4243 3.5643 3.5643 3.6223 3.6223 3.6991 3.6991 3.8386 3.8386 4.2049 4.2049 4.2676 4.2676 8.5063 8.5063 8.5943 8.5943 11.2672 11.2672 11.2694 11.2694 k = 0.3974 0.4663 0.3075 ( 3904 PWs) bands (ev): -10.5493 -10.5493 -10.5464 -10.5464 -0.7148 -0.7148 -0.5963 -0.5963 0.2863 0.2863 0.4030 0.4030 1.6913 1.6913 1.7076 1.7076 3.1999 3.1999 3.3228 3.3228 3.3584 3.3584 3.4196 3.4196 3.5613 3.5613 3.6223 3.6223 3.6875 3.6875 3.8296 3.8296 4.2088 4.2088 4.2738 4.2738 8.5636 8.5636 8.6570 8.6570 11.3523 11.3523 11.3572 11.3572 k = 0.3910 0.4774 0.3075 ( 3896 PWs) bands (ev): -10.5473 -10.5473 -10.5443 -10.5443 -0.7012 -0.7012 -0.5710 -0.5710 0.2439 0.2439 0.3727 0.3727 1.6971 1.6971 1.7137 1.7137 3.1895 3.1895 3.3185 3.3185 3.3545 3.3545 3.4145 3.4145 3.5588 3.5588 3.6222 3.6222 3.6773 3.6773 3.8213 3.8213 4.2126 4.2126 4.2798 4.2798 8.6172 8.6172 8.7157 8.7157 11.4297 11.4297 11.4455 11.4455 k = 0.3846 0.4885 0.3075 ( 3892 PWs) bands (ev): -10.5453 -10.5453 -10.5422 -10.5422 -0.6881 -0.6881 -0.5454 -0.5454 0.2024 0.2024 0.3439 0.3439 1.7024 1.7024 1.7192 1.7192 3.1797 3.1797 3.3146 3.3146 3.3504 3.3504 3.4095 3.4095 3.5568 3.5568 3.6222 3.6222 3.6683 3.6683 3.8136 3.8136 4.2163 4.2163 4.2853 4.2853 8.6664 8.6664 8.7696 8.7696 11.4845 11.4845 11.5119 11.5119 k = 0.3782 0.4996 0.3075 ( 3884 PWs) bands (ev): -10.5435 -10.5435 -10.5402 -10.5402 -0.6757 -0.6757 -0.5198 -0.5198 0.1622 0.1622 0.3172 0.3172 1.7071 1.7071 1.7242 1.7242 3.1708 3.1708 3.3111 3.3111 3.3462 3.3462 3.4047 3.4047 3.5553 3.5553 3.6221 3.6221 3.6605 3.6605 3.8067 3.8067 4.2198 4.2198 4.2904 4.2904 8.7107 8.7107 8.8181 8.8181 11.4928 11.4928 11.5105 11.5105 k = 0.3718 0.5107 0.3075 ( 3884 PWs) bands (ev): -10.5418 -10.5418 -10.5385 -10.5385 -0.6644 -0.6644 -0.4948 -0.4948 0.1240 0.1240 0.2930 0.2930 1.7114 1.7114 1.7287 1.7287 3.1627 3.1627 3.3081 3.3081 3.3420 3.3420 3.4003 3.4003 3.5542 3.5542 3.6221 3.6221 3.6538 3.6538 3.8005 3.8005 4.2230 4.2230 4.2950 4.2950 8.7494 8.7494 8.8606 8.8606 11.4688 11.4688 11.4736 11.4736 k = 0.3654 0.5218 0.3075 ( 3892 PWs) bands (ev): -10.5402 -10.5402 -10.5369 -10.5369 -0.6545 -0.6545 -0.4710 -0.4710 0.0888 0.0888 0.2718 0.2718 1.7150 1.7150 1.7324 1.7324 3.1556 3.1556 3.3055 3.3055 3.3380 3.3380 3.3964 3.3964 3.5534 3.5534 3.6220 3.6220 3.6482 3.6482 3.7952 3.7952 4.2259 4.2259 4.2990 4.2990 8.7822 8.7822 8.8967 8.8967 11.4351 11.4351 11.4380 11.4380 k = 0.3590 0.5329 0.3075 ( 3884 PWs) bands (ev): -10.5389 -10.5389 -10.5355 -10.5355 -0.6460 -0.6460 -0.4492 -0.4492 0.0574 0.0574 0.2540 0.2540 1.7180 1.7180 1.7356 1.7356 3.1498 3.1498 3.3034 3.3034 3.3343 3.3343 3.3932 3.3932 3.5529 3.5529 3.6220 3.6220 3.6436 3.6436 3.7908 3.7908 4.2284 4.2284 4.3025 4.3025 8.8089 8.8089 8.9261 8.9261 11.4018 11.4018 11.4097 11.4097 k = 0.3526 0.5440 0.3075 ( 3902 PWs) bands (ev): -10.5378 -10.5378 -10.5344 -10.5344 -0.6394 -0.6394 -0.4304 -0.4304 0.0310 0.0310 0.2399 0.2399 1.7204 1.7204 1.7380 1.7380 3.1450 3.1450 3.3017 3.3017 3.3312 3.3312 3.3907 3.3907 3.5526 3.5526 3.6219 3.6219 3.6400 3.6400 3.7872 3.7872 4.2304 4.2304 4.3052 4.3052 8.8294 8.8294 8.9487 8.9487 11.3756 11.3756 11.3868 11.3868 k = 0.3462 0.5551 0.3075 ( 3898 PWs) bands (ev): -10.5370 -10.5370 -10.5335 -10.5335 -0.6347 -0.6347 -0.4159 -0.4159 0.0108 0.0108 0.2298 0.2298 1.7221 1.7221 1.7398 1.7398 3.1415 3.1415 3.3006 3.3006 3.3288 3.3288 3.3889 3.3889 3.5524 3.5524 3.6219 3.6219 3.6374 3.6374 3.7846 3.7846 4.2320 4.2320 4.3072 4.3072 8.8438 8.8438 8.9645 8.9645 11.3571 11.3571 11.3704 11.3704 k = 0.3397 0.5662 0.3075 ( 3898 PWs) bands (ev): -10.5365 -10.5365 -10.5330 -10.5330 -0.6320 -0.6320 -0.4067 -0.4067 -0.0017 -0.0017 0.2237 0.2237 1.7231 1.7231 1.7409 1.7409 3.1394 3.1394 3.2999 3.2999 3.3272 3.3272 3.3878 3.3878 3.5523 3.5523 3.6219 3.6219 3.6359 3.6359 3.7830 3.7830 4.2329 4.2329 4.3084 4.3084 8.8521 8.8521 8.9737 8.9737 11.3461 11.3461 11.3607 11.3607 k = 0.3333 0.5774 0.3075 ( 3894 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6311 -0.6311 -0.4036 -0.4036 -0.0060 -0.0060 0.2217 0.2217 1.7234 1.7234 1.7412 1.7412 3.1387 3.1387 3.2996 3.2996 3.3267 3.3267 3.3875 3.3875 3.5523 3.5523 3.6219 3.6219 3.6354 3.6354 3.7825 3.7825 4.2333 4.2333 4.3088 4.3088 8.8548 8.8548 8.9767 8.9767 11.3426 11.3426 11.3576 11.3576 k = 0.3333 0.5774 0.3075 ( 3894 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6311 -0.6311 -0.4036 -0.4036 -0.0060 -0.0060 0.2217 0.2217 1.7234 1.7234 1.7412 1.7412 3.1387 3.1387 3.2996 3.2996 3.3267 3.3267 3.3875 3.3875 3.5523 3.5523 3.6219 3.6219 3.6354 3.6354 3.7825 3.7825 4.2333 4.2333 4.3088 4.3088 8.8548 8.8548 8.9767 8.9767 11.3426 11.3426 11.3576 11.3576 k = 0.3269 0.5662 0.3075 ( 3896 PWs) bands (ev): -10.5365 -10.5365 -10.5330 -10.5330 -0.6319 -0.6319 -0.4065 -0.4065 -0.0019 -0.0019 0.2236 0.2236 1.7231 1.7231 1.7409 1.7409 3.1394 3.1394 3.2999 3.2999 3.3273 3.3273 3.3878 3.3878 3.5523 3.5523 3.6219 3.6219 3.6359 3.6359 3.7831 3.7831 4.2329 4.2329 4.3084 4.3084 8.8523 8.8523 8.9739 8.9739 11.3459 11.3459 11.3605 11.3605 k = 0.3205 0.5551 0.3075 ( 3896 PWs) bands (ev): -10.5371 -10.5371 -10.5336 -10.5336 -0.6341 -0.6341 -0.4147 -0.4147 0.0097 0.0097 0.2293 0.2293 1.7221 1.7221 1.7398 1.7398 3.1417 3.1417 3.3005 3.3005 3.3290 3.3290 3.3889 3.3889 3.5524 3.5524 3.6219 3.6219 3.6375 3.6375 3.7848 3.7848 4.2319 4.2319 4.3071 4.3071 8.8450 8.8450 8.9659 8.9659 11.3553 11.3553 11.3688 11.3688 k = 0.3141 0.5440 0.3075 ( 3898 PWs) bands (ev): -10.5381 -10.5381 -10.5346 -10.5346 -0.6375 -0.6375 -0.4266 -0.4266 0.0275 0.0275 0.2383 0.2383 1.7204 1.7204 1.7380 1.7380 3.1455 3.1455 3.3016 3.3016 3.3319 3.3319 3.3908 3.3908 3.5525 3.5525 3.6219 3.6219 3.6401 3.6401 3.7876 3.7876 4.2301 4.2301 4.3049 4.3049 8.8336 8.8336 8.9533 8.9533 11.3697 11.3697 11.3814 11.3814 k = 0.3077 0.5329 0.3075 ( 3890 PWs) bands (ev): -10.5395 -10.5395 -10.5360 -10.5360 -0.6415 -0.6415 -0.4409 -0.4409 0.0499 0.0499 0.2503 0.2503 1.7180 1.7180 1.7355 1.7355 3.1510 3.1510 3.3031 3.3031 3.3361 3.3361 3.3934 3.3934 3.5528 3.5528 3.6220 3.6220 3.6439 3.6439 3.7917 3.7917 4.2275 4.2275 4.3017 4.3017 8.8185 8.8185 8.9369 8.9369 11.3879 11.3879 11.3973 11.3973 k = 0.3013 0.5218 0.3075 ( 3884 PWs) bands (ev): -10.5413 -10.5413 -10.5379 -10.5379 -0.6458 -0.6458 -0.4562 -0.4562 0.0756 0.0756 0.2648 0.2648 1.7150 1.7150 1.7323 1.7323 3.1582 3.1582 3.3049 3.3049 3.3414 3.3414 3.3969 3.3969 3.5532 3.5532 3.6221 3.6221 3.6488 3.6488 3.7971 3.7971 4.2241 4.2241 4.2976 4.2976 8.8005 8.8005 8.9171 8.9171 11.4087 11.4087 11.4151 11.4151 k = 0.2949 0.5107 0.3075 ( 3884 PWs) bands (ev): -10.5437 -10.5437 -10.5403 -10.5403 -0.6500 -0.6500 -0.4716 -0.4716 0.1036 0.1036 0.2815 0.2815 1.7113 1.7113 1.7285 1.7285 3.1671 3.1671 3.3070 3.3070 3.3476 3.3476 3.4014 3.4014 3.5538 3.5538 3.6223 3.6223 3.6550 3.6550 3.8037 3.8037 4.2200 4.2200 4.2925 4.2925 8.7800 8.7800 8.8947 8.8947 11.4305 11.4305 11.4334 11.4334 k = 0.2885 0.4996 0.3075 ( 3880 PWs) bands (ev): -10.5465 -10.5465 -10.5432 -10.5432 -0.6538 -0.6538 -0.4863 -0.4863 0.1330 0.1330 0.2997 0.2997 1.7071 1.7071 1.7239 1.7239 3.1778 3.1778 3.3095 3.3095 3.3547 3.3547 3.4071 3.4071 3.5546 3.5546 3.6224 3.6224 3.6624 3.6624 3.8118 3.8118 4.2150 4.2150 4.2865 4.2865 8.7575 8.7575 8.8702 8.8702 11.4508 11.4508 11.4517 11.4517 k = 0.2821 0.4885 0.3075 ( 3886 PWs) bands (ev): -10.5497 -10.5497 -10.5466 -10.5466 -0.6567 -0.6567 -0.4996 -0.4996 0.1632 0.1632 0.3193 0.3193 1.7023 1.7023 1.7188 1.7188 3.1903 3.1903 3.3122 3.3122 3.3621 3.3621 3.4142 3.4142 3.5558 3.5558 3.6227 3.6227 3.6710 3.6710 3.8213 3.8213 4.2092 4.2092 4.2796 4.2796 8.7335 8.7335 8.8441 8.8441 11.4662 11.4662 11.4712 11.4712 k = 0.2756 0.4774 0.3075 ( 3894 PWs) bands (ev): -10.5535 -10.5535 -10.5504 -10.5504 -0.6585 -0.6585 -0.5112 -0.5112 0.1936 0.1936 0.3396 0.3396 1.6969 1.6969 1.7131 1.7131 3.2045 3.2045 3.3152 3.3152 3.3695 3.3695 3.4230 3.4230 3.5573 3.5573 3.6230 3.6230 3.6811 3.6811 3.8321 3.8321 4.2027 4.2027 4.2717 4.2717 8.7083 8.7083 8.8168 8.8168 11.4786 11.4786 11.4876 11.4876 k = 0.2692 0.4663 0.3075 ( 3890 PWs) bands (ev): -10.5578 -10.5578 -10.5548 -10.5548 -0.6588 -0.6588 -0.5208 -0.5208 0.2239 0.2239 0.3604 0.3604 1.6910 1.6910 1.7068 1.7068 3.2207 3.2207 3.3185 3.3185 3.3766 3.3766 3.4338 3.4338 3.5593 3.5593 3.6234 3.6234 3.6928 3.6928 3.8445 3.8445 4.1954 4.1954 4.2630 4.2630 8.6823 8.6823 8.7887 8.7887 11.4879 11.4879 11.5006 11.5006 k = 0.2628 0.4552 0.3075 ( 3898 PWs) bands (ev): -10.5626 -10.5626 -10.5597 -10.5597 -0.6575 -0.6575 -0.5281 -0.5281 0.2536 0.2536 0.3814 0.3814 1.6847 1.6847 1.6999 1.6999 3.2386 3.2386 3.3219 3.3219 3.3830 3.3830 3.4464 3.4464 3.5619 3.5619 3.6239 3.6239 3.7061 3.7061 3.8585 3.8585 4.1874 4.1874 4.2534 4.2534 8.6557 8.6557 8.7599 8.7599 11.4941 11.4941 11.5099 11.5099 k = 0.2564 0.4441 0.3075 ( 3902 PWs) bands (ev): -10.5678 -10.5678 -10.5651 -10.5651 -0.6544 -0.6544 -0.5329 -0.5329 0.2825 0.2825 0.4021 0.4021 1.6780 1.6780 1.6927 1.6927 3.2582 3.2582 3.3256 3.3256 3.3888 3.3888 3.4608 3.4608 3.5654 3.5654 3.6247 3.6247 3.7212 3.7212 3.8739 3.8739 4.1788 4.1788 4.2431 4.2431 8.6287 8.6287 8.7306 8.7306 11.4977 11.4977 11.5157 11.5157 k = 0.2500 0.4330 0.3075 ( 3898 PWs) bands (ev): -10.5736 -10.5736 -10.5709 -10.5709 -0.6493 -0.6493 -0.5352 -0.5352 0.3104 0.3104 0.4224 0.4224 1.6708 1.6708 1.6849 1.6849 3.2794 3.2794 3.3297 3.3297 3.3938 3.3938 3.4764 3.4764 3.5702 3.5702 3.6256 3.6256 3.7383 3.7383 3.8910 3.8910 4.1697 4.1697 4.2322 4.2322 8.6014 8.6014 8.7011 8.7011 11.4990 11.4990 11.5173 11.5173 k = 0.2436 0.4219 0.3075 ( 3910 PWs) bands (ev): -10.5798 -10.5798 -10.5773 -10.5773 -0.6421 -0.6421 -0.5349 -0.5349 0.3370 0.3370 0.4420 0.4420 1.6634 1.6634 1.6768 1.6768 3.3016 3.3016 3.3344 3.3344 3.3981 3.3981 3.4923 3.4923 3.5767 3.5767 3.6268 3.6268 3.7573 3.7573 3.9097 3.9097 4.1602 4.1602 4.2207 4.2207 8.5739 8.5739 8.6712 8.6712 11.4971 11.4971 11.5034 11.5034 k = 0.2372 0.4108 0.3075 ( 3910 PWs) bands (ev): -10.5865 -10.5865 -10.5841 -10.5841 -0.6327 -0.6327 -0.5319 -0.5319 0.3623 0.3623 0.4607 0.4607 1.6556 1.6556 1.6684 1.6684 3.3226 3.3226 3.3419 3.3419 3.4018 3.4018 3.5074 3.5074 3.5859 3.5859 3.6284 3.6284 3.7784 3.7784 3.9299 3.9299 4.1504 4.1504 4.2088 4.2088 8.5460 8.5460 8.6409 8.6409 11.4413 11.4413 11.4812 11.4812 k = 0.2308 0.3997 0.3075 ( 3906 PWs) bands (ev): -10.5937 -10.5937 -10.5914 -10.5914 -0.6211 -0.6211 -0.5262 -0.5262 0.3859 0.3859 0.4783 0.4783 1.6475 1.6475 1.6596 1.6596 3.3350 3.3350 3.3595 3.3595 3.4050 3.4050 3.5206 3.5206 3.5988 3.5988 3.6305 3.6305 3.8018 3.8018 3.9516 3.9516 4.1406 4.1406 4.1967 4.1967 8.5178 8.5178 8.6103 8.6103 11.3620 11.3620 11.4243 11.4243 k = 0.2244 0.3886 0.3075 ( 3912 PWs) bands (ev): -10.6012 -10.6012 -10.5990 -10.5990 -0.6071 -0.6071 -0.5178 -0.5178 0.4079 0.4079 0.4947 0.4947 1.6393 1.6393 1.6506 1.6506 3.3408 3.3408 3.3847 3.3847 3.4077 3.4077 3.5311 3.5311 3.6156 3.6156 3.6333 3.6333 3.8273 3.8273 3.9747 3.9747 4.1309 4.1309 4.1847 4.1847 8.4891 8.4891 8.5790 8.5790 11.2808 11.2808 11.3493 11.3493 k = 0.2179 0.3775 0.3075 ( 3914 PWs) bands (ev): -10.6092 -10.6092 -10.6071 -10.6071 -0.5909 -0.5909 -0.5068 -0.5068 0.4282 0.4282 0.5097 0.5097 1.6308 1.6308 1.6413 1.6413 3.3452 3.3452 3.4099 3.4099 3.4118 3.4118 3.5391 3.5391 3.6359 3.6359 3.6371 3.6371 3.8549 3.8549 3.9989 3.9989 4.1219 4.1219 4.1733 4.1733 8.4597 8.4597 8.5469 8.5469 11.2006 11.2006 11.2716 11.2716 k = 0.2115 0.3664 0.3075 ( 3914 PWs) bands (ev): -10.6175 -10.6175 -10.6156 -10.6156 -0.5723 -0.5723 -0.4931 -0.4931 0.4466 0.4466 0.5232 0.5232 1.6221 1.6221 1.6319 1.6319 3.3492 3.3492 3.4117 3.4117 3.4392 3.4392 3.5453 3.5453 3.6424 3.6424 3.6588 3.6588 3.8842 3.8842 4.0235 4.0235 4.1140 4.1140 4.1634 4.1634 8.4294 8.4294 8.5138 8.5138 11.1228 11.1228 11.1948 11.1948 k = 0.2051 0.3553 0.3075 ( 3910 PWs) bands (ev): -10.6262 -10.6262 -10.6244 -10.6244 -0.5515 -0.5515 -0.4769 -0.4769 0.4632 0.4632 0.5353 0.5353 1.6133 1.6133 1.6223 1.6223 3.3531 3.3531 3.4132 3.4132 3.4660 3.4660 3.5502 3.5502 3.6497 3.6497 3.6833 3.6833 3.9148 3.9148 4.0470 4.0470 4.1082 4.1082 4.1566 4.1566 8.3980 8.3980 8.4794 8.4794 11.0484 11.0484 11.1203 11.1203 k = 0.1987 0.3442 0.3075 ( 3906 PWs) bands (ev): -10.6352 -10.6352 -10.6336 -10.6336 -0.5284 -0.5284 -0.4581 -0.4581 0.4780 0.4780 0.5458 0.5458 1.6043 1.6043 1.6125 1.6125 3.3567 3.3567 3.4142 3.4142 3.4910 3.4910 3.5542 3.5542 3.6598 3.6598 3.7086 3.7086 3.9455 3.9455 4.0662 4.0662 4.1059 4.1059 4.1566 4.1566 8.3652 8.3652 8.4435 8.4435 10.9780 10.9780 11.0490 11.0490 k = 0.1923 0.3331 0.3075 ( 3910 PWs) bands (ev): -10.6445 -10.6445 -10.6430 -10.6430 -0.5032 -0.5032 -0.4370 -0.4370 0.4909 0.4909 0.5548 0.5548 1.5951 1.5951 1.6026 1.6026 3.3602 3.3602 3.4149 3.4149 3.5129 3.5129 3.5577 3.5577 3.6735 3.6735 3.7336 3.7336 3.9744 3.9744 4.0764 4.0764 4.1096 4.1096 4.1683 4.1683 8.3307 8.3307 8.4056 8.4056 10.9122 10.9122 10.9819 10.9819 k = 0.1859 0.3220 0.3075 ( 3910 PWs) bands (ev): -10.6540 -10.6540 -10.6526 -10.6526 -0.4760 -0.4760 -0.4136 -0.4136 0.5021 0.5021 0.5623 0.5623 1.5859 1.5859 1.5926 1.5926 3.3636 3.3636 3.4152 3.4152 3.5309 3.5309 3.5608 3.5608 3.6910 3.6910 3.7576 3.7576 3.9986 3.9986 4.0780 4.0780 4.1226 4.1226 4.1918 4.1918 8.2942 8.2942 8.3655 8.3655 10.8517 10.8517 10.9194 10.9194 k = 0.1795 0.3109 0.3075 ( 3922 PWs) bands (ev): -10.6638 -10.6638 -10.6624 -10.6624 -0.4467 -0.4467 -0.3880 -0.3880 0.5116 0.5116 0.5683 0.5683 1.5764 1.5764 1.5825 1.5825 3.3668 3.3668 3.4153 3.4153 3.5447 3.5447 3.5634 3.5634 3.7120 3.7120 3.7794 3.7794 4.0172 4.0172 4.0758 4.0758 4.1469 4.1469 4.2228 4.2228 8.2553 8.2553 8.3229 8.3229 10.7968 10.7968 10.8621 10.8621 k = 0.1731 0.2998 0.3075 ( 3914 PWs) bands (ev): -10.6737 -10.6737 -10.6724 -10.6724 -0.4156 -0.4156 -0.3604 -0.3604 0.5194 0.5194 0.5728 0.5728 1.5669 1.5669 1.5722 1.5722 3.3699 3.3699 3.4152 3.4152 3.5549 3.5549 3.5659 3.5659 3.7350 3.7350 3.7980 3.7980 4.0328 4.0328 4.0740 4.0740 4.1810 4.1810 4.2583 4.2583 8.2139 8.2139 8.2776 8.2776 10.7481 10.7481 10.8105 10.8105 k = 0.1667 0.2887 0.3075 ( 3918 PWs) bands (ev): -10.6837 -10.6837 -10.6826 -10.6826 -0.3828 -0.3828 -0.3308 -0.3308 0.5257 0.5257 0.5760 0.5760 1.5572 1.5572 1.5619 1.5619 3.3728 3.3728 3.4148 3.4148 3.5622 3.5622 3.5681 3.5681 3.7578 3.7578 3.8119 3.8119 4.0494 4.0494 4.0751 4.0751 4.2218 4.2218 4.2967 4.2967 8.1697 8.1697 8.2293 8.2293 10.7057 10.7057 10.7650 10.7650 k = 0.1603 0.2776 0.3075 ( 3910 PWs) bands (ev): -10.6938 -10.6938 -10.6928 -10.6928 -0.3483 -0.3483 -0.2995 -0.2995 0.5306 0.5306 0.5779 0.5779 1.5473 1.5473 1.5514 1.5514 3.3755 3.3755 3.4143 3.4143 3.5675 3.5675 3.5701 3.5701 3.7784 3.7784 3.8208 3.8208 4.0697 4.0697 4.0812 4.0812 4.2667 4.2667 4.3371 4.3371 8.1225 8.1225 8.1779 8.1779 10.6699 10.6699 10.7259 10.7259 k = 0.1538 0.2665 0.3075 ( 3902 PWs) bands (ev): -10.7039 -10.7039 -10.7030 -10.7030 -0.3124 -0.3124 -0.2667 -0.2667 0.5342 0.5342 0.5787 0.5787 1.5372 1.5372 1.5408 1.5408 3.3781 3.3781 3.4136 3.4136 3.5713 3.5713 3.5719 3.5719 3.7946 3.7946 3.8247 3.8247 4.0940 4.0940 4.0951 4.0951 4.3143 4.3143 4.3793 4.3793 8.0721 8.0721 8.1232 8.1232 10.6410 10.6410 10.6933 10.6933 k = 0.1474 0.2554 0.3075 ( 3894 PWs) bands (ev): -10.7140 -10.7140 -10.7132 -10.7132 -0.2752 -0.2752 -0.2324 -0.2324 0.5367 0.5367 0.5785 0.5785 1.5270 1.5270 1.5300 1.5300 3.3805 3.3805 3.4128 3.4128 3.5734 3.5734 3.5740 3.5740 3.8055 3.8055 3.8245 3.8245 4.1144 4.1144 4.1254 4.1254 4.3637 4.3637 4.4228 4.4228 8.0185 8.0185 8.0652 8.0652 10.6189 10.6189 10.6675 10.6675 k = 0.1410 0.2443 0.3075 ( 3894 PWs) bands (ev): -10.7241 -10.7241 -10.7234 -10.7234 -0.2370 -0.2370 -0.1969 -0.1969 0.5381 0.5381 0.5773 0.5773 1.5166 1.5166 1.5191 1.5191 3.3827 3.3827 3.4119 3.4119 3.5748 3.5748 3.5760 3.5760 3.8108 3.8108 3.8210 3.8210 4.1423 4.1423 4.1600 4.1600 4.4142 4.4142 4.4672 4.4672 7.9615 7.9615 8.0040 8.0040 10.6037 10.6037 10.6486 10.6486 k = 0.1346 0.2332 0.3075 ( 3894 PWs) bands (ev): -10.7341 -10.7341 -10.7335 -10.7335 -0.1979 -0.1979 -0.1605 -0.1605 0.5386 0.5386 0.5753 0.5753 1.5059 1.5059 1.5080 1.5080 3.3847 3.3847 3.4109 3.4109 3.5759 3.5759 3.5775 3.5775 3.8114 3.8114 3.8153 3.8153 4.1767 4.1767 4.1982 4.1982 4.4652 4.4652 4.5123 4.5123 7.9013 7.9013 7.9396 7.9396 10.5955 10.5955 10.6365 10.6365 k = 0.1282 0.2221 0.3075 ( 3894 PWs) bands (ev): -10.7440 -10.7440 -10.7435 -10.7435 -0.1580 -0.1580 -0.1232 -0.1232 0.5384 0.5384 0.5726 0.5726 1.4950 1.4950 1.4968 1.4968 3.3866 3.3866 3.4099 3.4099 3.5769 3.5769 3.5785 3.5785 3.8082 3.8082 3.8085 3.8085 4.2164 4.2164 4.2396 4.2396 4.5164 4.5164 4.5577 4.5577 7.8380 7.8380 7.8722 7.8722 10.5939 10.5939 10.6313 10.6313 k = 0.1218 0.2110 0.3075 ( 3894 PWs) bands (ev): -10.7537 -10.7537 -10.7532 -10.7532 -0.1177 -0.1177 -0.0854 -0.0854 0.5375 0.5375 0.5695 0.5695 1.4839 1.4839 1.4853 1.4853 3.3882 3.3882 3.4087 3.4087 3.5777 3.5777 3.5791 3.5791 3.8001 3.8001 3.8030 3.8030 4.2604 4.2604 4.2835 4.2835 4.5673 4.5673 4.6033 4.6033 7.7716 7.7716 7.8020 7.8020 10.5990 10.5990 10.6327 10.6327 k = 0.1154 0.1999 0.3075 ( 3890 PWs) bands (ev): -10.7632 -10.7632 -10.7628 -10.7628 -0.0772 -0.0772 -0.0473 -0.0473 0.5363 0.5363 0.5659 0.5659 1.4726 1.4726 1.4737 1.4737 3.3897 3.3897 3.4076 3.4076 3.5783 3.5783 3.5796 3.5796 3.7916 3.7916 3.7959 3.7959 4.3077 4.3077 4.3298 4.3298 4.6177 4.6177 4.6487 4.6487 7.7026 7.7026 7.7292 7.7292 10.6105 10.6105 10.6408 10.6408 k = 0.1090 0.1887 0.3075 ( 3886 PWs) bands (ev): -10.7724 -10.7724 -10.7720 -10.7720 -0.0367 -0.0367 -0.0092 -0.0092 0.5347 0.5347 0.5621 0.5621 1.4610 1.4610 1.4619 1.4619 3.3910 3.3910 3.4065 3.4065 3.5787 3.5787 3.5798 3.5798 3.7829 3.7829 3.7879 3.7879 4.3577 4.3577 4.3781 4.3781 4.6671 4.6671 4.6936 4.6936 7.6310 7.6310 7.6542 7.6542 10.6281 10.6281 10.6551 10.6551 k = 0.1026 0.1776 0.3075 ( 3890 PWs) bands (ev): -10.7813 -10.7813 -10.7810 -10.7810 0.0035 0.0035 0.0287 0.0287 0.5331 0.5331 0.5582 0.5582 1.4492 1.4492 1.4499 1.4499 3.3921 3.3921 3.4053 3.4053 3.5790 3.5790 3.5799 3.5799 3.7742 3.7742 3.7793 3.7793 4.4097 4.4097 4.4282 4.4282 4.7153 4.7153 4.7377 4.7377 7.5573 7.5573 7.5773 7.5773 10.6516 10.6516 10.6755 10.6755 k = 0.0962 0.1665 0.3075 ( 3890 PWs) bands (ev): -10.7899 -10.7899 -10.7897 -10.7897 0.0432 0.0432 0.0661 0.0661 0.5314 0.5314 0.5544 0.5544 1.4373 1.4373 1.4378 1.4378 3.3931 3.3931 3.4042 3.4042 3.5790 3.5790 3.5798 3.5798 3.7657 3.7657 3.7706 3.7706 4.4634 4.4634 4.4799 4.4799 4.7620 4.7620 4.7808 4.7808 7.4819 7.4819 7.4989 7.4989 10.6807 10.6807 10.7017 10.7017 k = 0.0897 0.1554 0.3075 ( 3902 PWs) bands (ev): -10.7981 -10.7981 -10.7979 -10.7979 0.0819 0.0819 0.1026 0.1026 0.5300 0.5300 0.5508 0.5508 1.4252 1.4252 1.4255 1.4255 3.3939 3.3939 3.4031 3.4031 3.5789 3.5789 3.5795 3.5795 3.7574 3.7574 3.7620 3.7620 4.5186 4.5186 4.5329 4.5329 4.8069 4.8069 4.8224 4.8224 7.4051 7.4051 7.4194 7.4194 10.7149 10.7149 10.7333 10.7333 k = 0.0833 0.1443 0.3075 ( 3906 PWs) bands (ev): -10.8059 -10.8059 -10.8058 -10.8058 0.1195 0.1195 0.1379 0.1379 0.5290 0.5290 0.5476 0.5476 1.4130 1.4130 1.4132 1.4132 3.3945 3.3945 3.4021 3.4021 3.5787 3.5787 3.5791 3.5791 3.7496 3.7496 3.7536 3.7536 4.5747 4.5747 4.5869 4.5869 4.8498 4.8498 4.8624 4.8624 7.3274 7.3274 7.3392 7.3392 10.7539 10.7539 10.7699 10.7699 k = 0.0769 0.1332 0.3075 ( 3906 PWs) bands (ev): -10.8133 -10.8133 -10.8132 -10.8132 0.1554 0.1554 0.1715 0.1715 0.5286 0.5286 0.5450 0.5450 1.4008 1.4008 1.4009 1.4009 3.3950 3.3950 3.4011 3.4011 3.5784 3.5784 3.5787 3.5787 3.7423 3.7423 3.7457 3.7457 4.6315 4.6315 4.6418 4.6418 4.8904 4.8904 4.9006 4.9006 7.2494 7.2494 7.2590 7.2590 10.7974 10.7974 10.8112 10.8112 k = 0.0705 0.1221 0.3075 ( 3900 PWs) bands (ev): -10.8202 -10.8202 -10.8201 -10.8201 0.1893 0.1893 0.2032 0.2032 0.5290 0.5290 0.5431 0.5431 1.3886 1.3886 1.3887 1.3887 3.3955 3.3955 3.4002 3.4002 3.5780 3.5780 3.5782 3.5782 3.7356 3.7356 3.7384 3.7384 4.6886 4.6886 4.6971 4.6971 4.9286 4.9286 4.9367 4.9367 7.1716 7.1716 7.1793 7.1793 10.8448 10.8448 10.8566 10.8566 k = 0.0641 0.1110 0.3075 ( 3896 PWs) bands (ev): -10.8266 -10.8266 -10.8265 -10.8265 0.2209 0.2209 0.2326 0.2326 0.5304 0.5304 0.5422 0.5422 1.3766 1.3766 1.3766 1.3766 3.3958 3.3958 3.3994 3.3994 3.5775 3.5775 3.5776 3.5776 3.7293 3.7293 3.7316 3.7316 4.7455 4.7455 4.7524 4.7524 4.9641 4.9641 4.9704 4.9704 7.0947 7.0947 7.1008 7.1008 10.8956 10.8956 10.9057 10.9057 k = 0.0577 0.0999 0.3075 ( 3904 PWs) bands (ev): -10.8325 -10.8325 -10.8324 -10.8324 0.2496 0.2496 0.2591 0.2591 0.5328 0.5328 0.5424 0.5424 1.3649 1.3649 1.3649 1.3649 3.3959 3.3959 3.3986 3.3986 3.5769 3.5769 3.5770 3.5770 3.7237 3.7237 3.7254 3.7254 4.8017 4.8017 4.8072 4.8072 4.9968 4.9968 5.0016 5.0016 7.0195 7.0195 7.0242 7.0242 10.9492 10.9492 10.9578 10.9578 k = 0.0513 0.0888 0.3075 ( 3900 PWs) bands (ev): -10.8378 -10.8378 -10.8378 -10.8378 0.2752 0.2752 0.2825 0.2825 0.5365 0.5365 0.5440 0.5440 1.3536 1.3536 1.3536 1.3536 3.3960 3.3960 3.3979 3.3979 3.5763 3.5763 3.5763 3.5763 3.7186 3.7186 3.7199 3.7199 4.8565 4.8565 4.8607 4.8607 5.0266 5.0266 5.0302 5.0302 6.9469 6.9469 6.9503 6.9503 11.0051 11.0051 11.0122 11.0122 k = 0.0449 0.0777 0.3075 ( 3886 PWs) bands (ev): -10.8426 -10.8426 -10.8425 -10.8425 0.2973 0.2973 0.3027 0.3027 0.5413 0.5413 0.5468 0.5468 1.3429 1.3429 1.3429 1.3429 3.3961 3.3961 3.3974 3.3974 3.5757 3.5757 3.5757 3.5757 3.7142 3.7142 3.7151 3.7151 4.9092 4.9092 4.9123 4.9123 5.0534 5.0534 5.0560 5.0560 6.8777 6.8777 6.8801 6.8801 11.0624 11.0624 11.0684 11.0684 k = 0.0385 0.0666 0.3075 ( 3894 PWs) bands (ev): -10.8467 -10.8467 -10.8467 -10.8467 0.3158 0.3158 0.3193 0.3193 0.5471 0.5471 0.5507 0.5507 1.3330 1.3330 1.3330 1.3330 3.3960 3.3960 3.3968 3.3968 3.5751 3.5751 3.5751 3.5751 3.7103 3.7103 3.7109 3.7109 4.9586 4.9586 4.9608 4.9608 5.0771 5.0771 5.0789 5.0789 6.8133 6.8133 6.8149 6.8149 11.1200 11.1201 11.1249 11.1249 k = 0.0321 0.0555 0.3075 ( 3878 PWs) bands (ev): -10.8503 -10.8503 -10.8503 -10.8503 0.3306 0.3306 0.3328 0.3328 0.5534 0.5534 0.5556 0.5556 1.3241 1.3241 1.3241 1.3241 3.3960 3.3960 3.3965 3.3965 3.5746 3.5746 3.5746 3.5746 3.7071 3.7071 3.7075 3.7075 5.0035 5.0035 5.0049 5.0049 5.0979 5.0979 5.0990 5.0990 6.7549 6.7549 6.7558 6.7558 11.1768 11.1768 11.1807 11.1807 k = 0.0256 0.0444 0.3075 ( 3874 PWs) bands (ev): -10.8532 -10.8532 -10.8532 -10.8532 0.3419 0.3419 0.3431 0.3431 0.5597 0.5597 0.5608 0.5608 1.3164 1.3164 1.3164 1.3164 3.3959 3.3959 3.3961 3.3961 3.5741 3.5741 3.5741 3.5741 3.7045 3.7045 3.7046 3.7046 5.0423 5.0423 5.0432 5.0432 5.1158 5.1158 5.1164 5.1164 6.7039 6.7039 6.7044 6.7044 11.2306 11.2306 11.2336 11.2336 k = 0.0192 0.0333 0.3075 ( 3882 PWs) bands (ev): -10.8555 -10.8555 -10.8555 -10.8555 0.3502 0.3502 0.3507 0.3507 0.5653 0.5653 0.5658 0.5658 1.3102 1.3102 1.3102 1.3102 3.3958 3.3958 3.3959 3.3959 3.5736 3.5736 3.5736 3.5736 3.7024 3.7024 3.7025 3.7025 5.0734 5.0734 5.0738 5.0738 5.1309 5.1309 5.1312 5.1312 6.6619 6.6619 6.6621 6.6621 11.2783 11.2783 11.2804 11.2804 k = 0.0128 0.0222 0.3075 ( 3888 PWs) bands (ev): -10.8571 -10.8571 -10.8571 -10.8571 0.3557 0.3557 0.3558 0.3558 0.5698 0.5698 0.5700 0.5700 1.3055 1.3055 1.3055 1.3055 3.3956 3.3956 3.3957 3.3957 3.5733 3.5733 3.5733 3.5733 3.7009 3.7009 3.7009 3.7009 5.0954 5.0954 5.0955 5.0955 5.1433 5.1433 5.1434 5.1434 6.6305 6.6305 6.6306 6.6306 11.3142 11.3142 11.3152 11.3152 k = 0.0064 0.0111 0.3075 ( 3880 PWs) bands (ev): -10.8581 -10.8581 -10.8581 -10.8581 0.3588 0.3588 0.3588 0.3588 0.5727 0.5727 0.5727 0.5727 1.3027 1.3027 1.3027 1.3027 3.3956 3.3956 3.3956 3.3956 3.5731 3.5731 3.5731 3.5731 3.7000 3.7000 3.7000 3.7000 5.1080 5.1080 5.1080 5.1080 5.1520 5.1520 5.1520 5.1520 6.6110 6.6110 6.6110 6.6110 11.3320 11.3320 11.3322 11.3322 k = 0.0000 0.0000 0.3075 ( 3880 PWs) bands (ev): -10.8584 -10.8584 -10.8584 -10.8584 0.3598 0.3598 0.3598 0.3598 0.5737 0.5737 0.5737 0.5737 1.3017 1.3017 1.3017 1.3017 3.3956 3.3956 3.3956 3.3956 3.5731 3.5731 3.5731 3.5731 3.6997 3.6997 3.6997 3.6997 5.1120 5.1120 5.1120 5.1120 5.1551 5.1551 5.1551 5.1551 6.6044 6.6044 6.6044 6.6044 11.3359 11.3359 11.3359 11.3359 k = 0.5000 0.2887 0.3075 ( 3900 PWs) bands (ev): -10.5712 -10.5712 -10.5712 -10.5712 -0.8387 -0.8387 -0.8387 -0.8387 0.7502 0.7502 0.7502 0.7502 1.6095 1.6095 1.6095 1.6095 3.3588 3.3588 3.3588 3.3588 3.4150 3.4150 3.4150 3.4150 3.6168 3.6168 3.6168 3.6168 3.9305 3.9305 3.9305 3.9305 4.1831 4.1831 4.1831 4.1831 7.8415 7.8415 7.8415 7.8415 10.5995 10.5995 10.5995 10.5995 k = 0.5000 0.2887 0.2947 ( 3908 PWs) bands (ev): -10.5740 -10.5740 -10.5685 -10.5685 -0.8515 -0.8515 -0.8252 -0.8252 0.7393 0.7393 0.7612 0.7612 1.5825 1.5825 1.6356 1.6356 3.3567 3.3567 3.3606 3.3606 3.4078 3.4078 3.4200 3.4200 3.6057 3.6057 3.6307 3.6307 3.9263 3.9263 3.9347 3.9347 4.1792 4.1792 4.1869 4.1869 7.8186 7.8186 7.8642 7.8642 10.5518 10.5518 10.6461 10.6461 k = 0.5000 0.2887 0.2819 ( 3902 PWs) bands (ev): -10.5768 -10.5768 -10.5657 -10.5657 -0.8637 -0.8637 -0.8113 -0.8113 0.7285 0.7285 0.7721 0.7721 1.5549 1.5549 1.6609 1.6609 3.3543 3.3543 3.3622 3.3622 3.3986 3.3986 3.4230 3.4230 3.5975 3.5975 3.6472 3.6472 3.9221 3.9221 3.9389 3.9389 4.1752 4.1752 4.1906 4.1906 7.7963 7.7963 7.8864 7.8864 10.5021 10.5021 10.6931 10.6931 k = 0.5000 0.2887 0.2691 ( 3892 PWs) bands (ev): -10.5795 -10.5795 -10.5630 -10.5630 -0.8752 -0.8752 -0.7968 -0.7968 0.7178 0.7178 0.7831 0.7831 1.5269 1.5269 1.6851 1.6851 3.3514 3.3514 3.3636 3.3636 3.3877 3.3877 3.4242 3.4242 3.5921 3.5921 3.6658 3.6658 3.9179 3.9179 3.9431 3.9431 4.1712 4.1712 4.1942 4.1942 7.7750 7.7750 7.9076 7.9076 10.4490 10.4490 10.7415 10.7415 k = 0.5000 0.2887 0.2563 ( 3902 PWs) bands (ev): -10.5822 -10.5822 -10.5603 -10.5603 -0.8861 -0.8861 -0.7820 -0.7820 0.7073 0.7073 0.7939 0.7939 1.4984 1.4984 1.7081 1.7081 3.3478 3.3478 3.3647 3.3647 3.3758 3.3758 3.4240 3.4240 3.5890 3.5890 3.6861 3.6861 3.9138 3.9138 3.9472 3.9472 4.1671 4.1671 4.1976 4.1976 7.7551 7.7551 7.9275 7.9275 10.3915 10.3915 10.7923 10.7923 k = 0.5000 0.2887 0.2434 ( 3904 PWs) bands (ev): -10.5848 -10.5848 -10.5577 -10.5577 -0.8962 -0.8962 -0.7668 -0.7668 0.6970 0.6970 0.8046 0.8046 1.4699 1.4699 1.7299 1.7299 3.3426 3.3426 3.3638 3.3638 3.3660 3.3660 3.4228 3.4228 3.5879 3.5879 3.7076 3.7076 3.9097 3.9097 3.9513 3.9513 4.1630 4.1630 4.2010 4.2010 7.7373 7.7373 7.9458 7.9458 10.3290 10.3290 10.8462 10.8462 k = 0.5000 0.2887 0.2306 ( 3904 PWs) bands (ev): -10.5874 -10.5874 -10.5551 -10.5551 -0.9055 -0.9055 -0.7514 -0.7514 0.6870 0.6870 0.8151 0.8151 1.4413 1.4413 1.7505 1.7505 3.3342 3.3342 3.3548 3.3548 3.3664 3.3664 3.4207 3.4207 3.5883 3.5883 3.7298 3.7298 3.9056 3.9056 3.9553 3.9553 4.1589 4.1589 4.2042 4.2042 7.7220 7.7220 7.9621 7.9621 10.2610 10.2610 10.9039 10.9039 k = 0.5000 0.2887 0.2178 ( 3908 PWs) bands (ev): -10.5900 -10.5900 -10.5526 -10.5526 -0.9141 -0.9141 -0.7358 -0.7358 0.6773 0.6773 0.8253 0.8253 1.4130 1.4130 1.7696 1.7696 3.3224 3.3224 3.3487 3.3487 3.3670 3.3670 3.4180 3.4180 3.5899 3.5899 3.7522 3.7522 3.9017 3.9017 3.9593 3.9593 4.1549 4.1549 4.2072 4.2072 7.7098 7.7098 7.9765 7.9765 10.1872 10.1872 10.9658 10.9658 k = 0.5000 0.2887 0.2050 ( 3908 PWs) bands (ev): -10.5924 -10.5924 -10.5502 -10.5502 -0.9220 -0.9220 -0.7202 -0.7202 0.6679 0.6679 0.8353 0.8353 1.3851 1.3851 1.7874 1.7874 3.3089 3.3089 3.3442 3.3442 3.3674 3.3674 3.4149 3.4149 3.5923 3.5923 3.7747 3.7747 3.8979 3.8979 3.9631 3.9631 4.1511 4.1511 4.2102 4.2102 7.7009 7.7009 7.9889 7.9889 10.1081 10.1081 11.0322 11.0322 k = 0.5000 0.2887 0.1922 ( 3908 PWs) bands (ev): -10.5948 -10.5948 -10.5479 -10.5479 -0.9292 -0.9292 -0.7047 -0.7047 0.6589 0.6589 0.8450 0.8450 1.3577 1.3577 1.8037 1.8037 3.2950 3.2950 3.3405 3.3405 3.3677 3.3677 3.4115 3.4115 3.5954 3.5954 3.7967 3.7967 3.8943 3.8943 3.9669 3.9669 4.1473 4.1473 4.2131 4.2131 7.6958 7.6958 7.9991 7.9991 10.0241 10.0241 11.1030 11.1030 k = 0.5000 0.2887 0.1794 ( 3908 PWs) bands (ev): -10.5970 -10.5970 -10.5456 -10.5456 -0.9357 -0.9357 -0.6894 -0.6894 0.6502 0.6502 0.8543 0.8543 1.3311 1.3311 1.8186 1.8186 3.2812 3.2812 3.3370 3.3370 3.3679 3.3679 3.4079 3.4079 3.5988 3.5988 3.8178 3.8178 3.8911 3.8911 3.9706 3.9706 4.1438 4.1438 4.2159 4.2159 7.6947 7.6947 8.0074 8.0074 9.9360 9.9360 11.1783 11.1783 k = 0.5000 0.2887 0.1666 ( 3912 PWs) bands (ev): -10.5992 -10.5992 -10.5435 -10.5435 -0.9415 -0.9415 -0.6743 -0.6743 0.6421 0.6421 0.8632 0.8632 1.3054 1.3054 1.8321 1.8321 3.2679 3.2679 3.3338 3.3338 3.3680 3.3680 3.4043 3.4043 3.6025 3.6025 3.8374 3.8374 3.8885 3.8885 3.9742 3.9742 4.1405 4.1405 4.2186 4.2186 7.6978 7.6978 8.0139 8.0139 9.8446 9.8446 11.2576 11.2576 k = 0.5000 0.2887 0.1538 ( 3912 PWs) bands (ev): -10.6012 -10.6012 -10.5415 -10.5415 -0.9466 -0.9466 -0.6598 -0.6598 0.6344 0.6344 0.8716 0.8716 1.2808 1.2808 1.8443 1.8443 3.2552 3.2552 3.3307 3.3307 3.3681 3.3681 3.4006 3.4006 3.6063 3.6063 3.8545 3.8545 3.8875 3.8875 3.9778 3.9778 4.1374 4.1374 4.2212 4.2212 7.7053 7.7053 8.0187 8.0187 9.7511 9.7511 11.3407 11.3407 k = 0.5000 0.2887 0.1409 ( 3900 PWs) bands (ev): -10.6031 -10.6031 -10.5396 -10.5396 -0.9512 -0.9512 -0.6457 -0.6457 0.6272 0.6272 0.8795 0.8795 1.2575 1.2575 1.8551 1.8551 3.2434 3.2434 3.3277 3.3277 3.3681 3.3681 3.3970 3.3970 3.6102 3.6102 3.8658 3.8658 3.8912 3.8912 3.9812 3.9812 4.1346 4.1346 4.2238 4.2238 7.7171 7.7171 8.0221 8.0221 9.6563 9.6563 11.4270 11.4270 k = 0.5000 0.2887 0.1281 ( 3908 PWs) bands (ev): -10.6049 -10.6049 -10.5379 -10.5379 -0.9551 -0.9551 -0.6324 -0.6324 0.6205 0.6205 0.8869 0.8869 1.2356 1.2356 1.8646 1.8646 3.2324 3.2324 3.3248 3.3248 3.3680 3.3680 3.3934 3.3934 3.6139 3.6139 3.8689 3.8689 3.9015 3.9015 3.9846 3.9846 4.1322 4.1322 4.2262 4.2262 7.7332 7.7332 8.0243 8.0243 9.5615 9.5615 11.5159 11.5159 k = 0.5000 0.2887 0.1153 ( 3910 PWs) bands (ev): -10.6065 -10.6065 -10.5363 -10.5363 -0.9585 -0.9585 -0.6199 -0.6199 0.6143 0.6143 0.8938 0.8938 1.2153 1.2153 1.8729 1.8729 3.2224 3.2224 3.3222 3.3222 3.3679 3.3679 3.3900 3.3900 3.6176 3.6176 3.8681 3.8681 3.9142 3.9142 3.9879 3.9879 4.1301 4.1301 4.2286 4.2286 7.7532 7.7532 8.0254 8.0254 9.4678 9.4678 11.6066 11.6066 k = 0.5000 0.2887 0.1025 ( 3906 PWs) bands (ev): -10.6080 -10.6080 -10.5349 -10.5349 -0.9614 -0.9614 -0.6083 -0.6083 0.6088 0.6088 0.9000 0.9000 1.1967 1.1967 1.8801 1.8801 3.2133 3.2133 3.3197 3.3197 3.3679 3.3679 3.3868 3.3868 3.6211 3.6211 3.8663 3.8663 3.9263 3.9263 3.9912 3.9912 4.1284 4.1284 4.2308 4.2308 7.7769 7.7769 8.0258 8.0258 9.3764 9.3764 11.6983 11.6983 k = 0.5000 0.2887 0.0897 ( 3898 PWs) bands (ev): -10.6093 -10.6093 -10.5336 -10.5336 -0.9639 -0.9639 -0.5977 -0.5977 0.6038 0.6038 0.9056 0.9056 1.1800 1.1800 1.8862 1.8862 3.2053 3.2053 3.3175 3.3175 3.3678 3.3678 3.3838 3.3838 3.6244 3.6244 3.8643 3.8643 3.9369 3.9369 3.9945 3.9945 4.1271 4.1271 4.2329 4.2329 7.8034 7.8034 8.0256 8.0256 9.2886 9.2886 11.7899 11.7899 k = 0.5000 0.2887 0.0769 ( 3908 PWs) bands (ev): -10.6105 -10.6105 -10.5325 -10.5325 -0.9659 -0.9659 -0.5884 -0.5884 0.5995 0.5995 0.9106 0.9106 1.1652 1.1652 1.8912 1.8912 3.1982 3.1982 3.3154 3.3154 3.3678 3.3678 3.3810 3.3810 3.6273 3.6273 3.8623 3.8623 3.9458 3.9458 3.9975 3.9975 4.1261 4.1261 4.2348 4.2348 7.8320 7.8320 8.0251 8.0251 9.2059 9.2059 11.8802 11.8802 k = 0.5000 0.2887 0.0641 ( 3898 PWs) bands (ev): -10.6114 -10.6114 -10.5315 -10.5315 -0.9676 -0.9676 -0.5802 -0.5802 0.5958 0.5958 0.9148 0.9148 1.1526 1.1526 1.8954 1.8954 3.1922 3.1922 3.3137 3.3137 3.3679 3.3679 3.3785 3.3785 3.6299 3.6299 3.8605 3.8605 3.9531 3.9531 4.0004 4.0004 4.1254 4.1254 4.2366 4.2366 7.8615 7.8615 8.0244 8.0244 9.1298 9.1298 11.9677 11.9677 k = 0.5000 0.2887 0.0513 ( 3894 PWs) bands (ev): -10.6122 -10.6122 -10.5307 -10.5307 -0.9689 -0.9689 -0.5735 -0.5735 0.5927 0.5927 0.9183 0.9183 1.1420 1.1420 1.8987 1.8987 3.1873 3.1873 3.3122 3.3122 3.3681 3.3681 3.3763 3.3763 3.6321 3.6321 3.8589 3.8589 3.9587 3.9587 4.0030 4.0030 4.1250 4.1250 4.2381 4.2381 7.8901 7.8901 8.0237 8.0237 9.0625 9.0625 12.0499 12.0499 k = 0.5000 0.2887 0.0384 ( 3900 PWs) bands (ev): -10.6129 -10.6129 -10.5301 -10.5301 -0.9699 -0.9699 -0.5681 -0.5681 0.5903 0.5903 0.9211 0.9211 1.1337 1.1337 1.9012 1.9012 3.1835 3.1835 3.3111 3.3111 3.3683 3.3683 3.3745 3.3745 3.6338 3.6338 3.8577 3.8577 3.9628 3.9628 4.0051 4.0051 4.1247 4.1247 4.2392 4.2392 7.9159 7.9159 8.0231 8.0231 9.0061 9.0061 12.1240 12.1240 k = 0.5000 0.2887 0.0256 ( 3908 PWs) bands (ev): -10.6133 -10.6133 -10.5296 -10.5296 -0.9705 -0.9705 -0.5642 -0.5642 0.5886 0.5886 0.9230 0.9230 1.1278 1.1278 1.9029 1.9029 3.1808 3.1808 3.3102 3.3102 3.3687 3.3687 3.3729 3.3729 3.6350 3.6350 3.8567 3.8567 3.9656 3.9656 4.0067 4.0067 4.1246 4.1246 4.2401 4.2401 7.9367 7.9367 8.0228 8.0228 8.9632 8.9632 12.1852 12.1852 k = 0.5000 0.2887 0.0128 ( 3904 PWs) bands (ev): -10.6136 -10.6136 -10.5294 -10.5294 -0.9710 -0.9710 -0.5619 -0.5619 0.5876 0.5876 0.9242 0.9242 1.1242 1.1242 1.9040 1.9040 3.1791 3.1791 3.3097 3.3097 3.3692 3.3692 3.3717 3.3717 3.6358 3.6358 3.8561 3.8561 3.9672 3.9672 4.0077 4.0077 4.1246 4.1246 4.2407 4.2407 7.9502 7.9502 8.0227 8.0227 8.9362 8.9362 12.2269 12.2269 k = 0.5000 0.2887-0.0000 ( 3904 PWs) bands (ev): -10.6137 -10.6137 -10.5293 -10.5293 -0.9711 -0.9711 -0.5611 -0.5611 0.5872 0.5872 0.9246 0.9246 1.1230 1.1230 1.9043 1.9043 3.1786 3.1786 3.3096 3.3096 3.3695 3.3695 3.3711 3.3711 3.6360 3.6360 3.8560 3.8560 3.9677 3.9677 4.0080 4.0080 4.1246 4.1246 4.2409 4.2409 7.9549 7.9549 8.0227 8.0227 8.9270 8.9270 12.2420 12.2420 k = 0.3333 0.5774-0.0000 ( 3891 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8530 -0.8530 -0.1520 -0.1520 0.1346 0.1346 0.4019 0.4019 1.4643 1.4643 1.4964 1.4964 3.0945 3.0945 3.1743 3.1743 3.2971 3.2971 3.4386 3.4386 3.4621 3.4621 3.6563 3.6563 3.7800 3.7800 4.1124 4.1124 4.2626 4.2626 4.2893 4.2893 7.4692 7.4692 9.4715 9.4715 11.5171 11.5171 12.1086 12.1086 k = 0.3333 0.5774 0.0128 ( 3882 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8524 -0.8524 -0.1527 -0.1527 0.1339 0.1339 0.4010 0.4010 1.4656 1.4656 1.4974 1.4974 3.0947 3.0947 3.1747 3.1747 3.2972 3.2972 3.4385 3.4385 3.4619 3.4619 3.6563 3.6563 3.7801 3.7801 4.1114 4.1114 4.2618 4.2618 4.2893 4.2893 7.4733 7.4733 9.4711 9.4711 11.5173 11.5173 12.1046 12.1046 k = 0.3333 0.5774 0.0256 ( 3885 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8506 -0.8506 -0.1549 -0.1549 0.1318 0.1318 0.3982 0.3982 1.4696 1.4696 1.5006 1.5006 3.0951 3.0951 3.1761 3.1761 3.2973 3.2973 3.4380 3.4380 3.4616 3.4616 3.6560 3.6560 3.7801 3.7801 4.1084 4.1084 4.2595 4.2595 4.2896 4.2896 7.4856 7.4856 9.4697 9.4697 11.5177 11.5177 12.0927 12.0927 k = 0.3333 0.5774 0.0384 ( 3891 PWs) bands (ev): -10.5369 -10.5369 -10.5334 -10.5334 -0.8475 -0.8475 -0.1586 -0.1586 0.1285 0.1285 0.3936 0.3936 1.4762 1.4762 1.5057 1.5057 3.0958 3.0958 3.1786 3.1786 3.2976 3.2976 3.4373 3.4373 3.4610 3.4610 3.6555 3.6555 3.7801 3.7801 4.1030 4.1030 4.2558 4.2558 4.2900 4.2900 7.5060 7.5060 9.4673 9.4673 11.5185 11.5185 12.0734 12.0734 k = 0.3333 0.5774 0.0513 ( 3897 PWs) bands (ev): -10.5369 -10.5369 -10.5333 -10.5333 -0.8433 -0.8433 -0.1637 -0.1637 0.1239 0.1239 0.3873 0.3873 1.4851 1.4851 1.5127 1.5127 3.0967 3.0967 3.1820 3.1820 3.2980 3.2980 3.4361 3.4361 3.4602 3.4602 3.6549 3.6549 3.7802 3.7802 4.0952 4.0952 4.2514 4.2514 4.2905 4.2905 7.5341 7.5341 9.4639 9.4639 11.5196 11.5196 12.0470 12.0470 k = 0.3333 0.5774 0.0641 ( 3894 PWs) bands (ev): -10.5369 -10.5369 -10.5333 -10.5333 -0.8379 -0.8379 -0.1702 -0.1702 0.1182 0.1182 0.3796 0.3796 1.4963 1.4963 1.5215 1.5215 3.0979 3.0979 3.1863 3.1863 3.2985 3.2985 3.4347 3.4347 3.4592 3.4592 3.6541 3.6541 3.7802 3.7802 4.0847 4.0847 4.2467 4.2467 4.2912 4.2912 7.5697 7.5697 9.4594 9.4594 11.5213 11.5213 12.0144 12.0144 k = 0.3333 0.5774 0.0769 ( 3882 PWs) bands (ev): -10.5368 -10.5368 -10.5333 -10.5333 -0.8313 -0.8313 -0.1781 -0.1781 0.1115 0.1115 0.3706 0.3706 1.5093 1.5093 1.5319 1.5319 3.0994 3.0994 3.1917 3.1917 3.2992 3.2992 3.4331 3.4331 3.4581 3.4581 3.6532 3.6532 3.7803 3.7803 4.0713 4.0713 4.2421 4.2421 4.2920 4.2920 7.6124 7.6124 9.4537 9.4537 11.5237 11.5237 11.9764 11.9764 k = 0.3333 0.5774 0.0897 ( 3888 PWs) bands (ev): -10.5368 -10.5368 -10.5333 -10.5333 -0.8237 -0.8237 -0.1872 -0.1872 0.1040 0.1040 0.3606 0.3606 1.5240 1.5240 1.5436 1.5436 3.1011 3.1011 3.1976 3.1976 3.3000 3.3000 3.4311 3.4311 3.4569 3.4569 3.6521 3.6521 3.7803 3.7803 4.0548 4.0548 4.2380 4.2380 4.2929 4.2929 7.6615 7.6615 9.4467 9.4467 11.5268 11.5268 11.9340 11.9340 k = 0.3333 0.5774 0.1025 ( 3888 PWs) bands (ev): -10.5368 -10.5368 -10.5332 -10.5332 -0.8149 -0.8149 -0.1976 -0.1976 0.0958 0.0958 0.3498 0.3498 1.5399 1.5399 1.5564 1.5564 3.1031 3.1031 3.2045 3.2045 3.3009 3.3009 3.4288 3.4288 3.4557 3.4557 3.6509 3.6509 3.7804 3.7804 4.0354 4.0354 4.2346 4.2346 4.2940 4.2940 7.7168 7.7168 9.4383 9.4383 11.5310 11.5310 11.8882 11.8882 k = 0.3333 0.5774 0.1153 ( 3888 PWs) bands (ev): -10.5367 -10.5367 -10.5332 -10.5332 -0.8051 -0.8051 -0.2091 -0.2091 0.0871 0.0871 0.3384 0.3384 1.5569 1.5569 1.5701 1.5701 3.1053 3.1053 3.2121 3.2121 3.3021 3.3021 3.4263 3.4263 3.4546 3.4546 3.6497 3.6497 3.7804 3.7804 4.0132 4.0132 4.2320 4.2320 4.2951 4.2951 7.7775 7.7775 9.4282 9.4282 11.5365 11.5365 11.8402 11.8402 k = 0.3333 0.5774 0.1281 ( 3891 PWs) bands (ev): -10.5367 -10.5367 -10.5332 -10.5332 -0.7944 -0.7944 -0.2217 -0.2217 0.0781 0.0781 0.3267 0.3267 1.5745 1.5745 1.5845 1.5845 3.1077 3.1077 3.2202 3.2202 3.3034 3.3034 3.4235 3.4235 3.4536 3.4536 3.6483 3.6483 3.7805 3.7805 3.9889 3.9889 4.2301 4.2301 4.2963 4.2963 7.8430 7.8430 9.4163 9.4163 11.5435 11.5435 11.7910 11.7910 k = 0.3333 0.5774 0.1409 ( 3891 PWs) bands (ev): -10.5367 -10.5367 -10.5331 -10.5331 -0.7827 -0.7827 -0.2353 -0.2353 0.0689 0.0689 0.3149 0.3149 1.5924 1.5924 1.5992 1.5992 3.1103 3.1103 3.2289 3.2289 3.3049 3.3049 3.4205 3.4205 3.4530 3.4530 3.6470 3.6470 3.7805 3.7805 3.9627 3.9627 4.2290 4.2290 4.2976 4.2976 7.9129 7.9129 9.4024 9.4024 11.5523 11.5523 11.7415 11.7415 k = 0.3333 0.5774 0.1538 ( 3891 PWs) bands (ev): -10.5366 -10.5366 -10.5331 -10.5331 -0.7702 -0.7702 -0.2497 -0.2497 0.0597 0.0597 0.3032 0.3032 1.6105 1.6105 1.6140 1.6140 3.1130 3.1130 3.2378 3.2378 3.3067 3.3067 3.4173 3.4173 3.4529 3.4529 3.6456 3.6456 3.7805 3.7805 3.9350 3.9350 4.2284 4.2284 4.2988 4.2988 7.9863 7.9863 9.3862 9.3862 11.5631 11.5631 11.6926 11.6926 k = 0.3333 0.5774 0.1666 ( 3885 PWs) bands (ev): -10.5366 -10.5366 -10.5331 -10.5331 -0.7570 -0.7570 -0.2648 -0.2648 0.0507 0.0507 0.2918 0.2918 1.6282 1.6282 1.6287 1.6287 3.1159 3.1159 3.2468 3.2468 3.3087 3.3087 3.4140 3.4140 3.4535 3.4535 3.6442 3.6442 3.7805 3.7805 3.9062 3.9062 4.2282 4.2282 4.3001 4.3001 8.0627 8.0627 9.3675 9.3675 11.5758 11.5758 11.6450 11.6450 k = 0.3333 0.5774 0.1794 ( 3891 PWs) bands (ev): -10.5366 -10.5366 -10.5330 -10.5330 -0.7432 -0.7432 -0.2805 -0.2805 0.0419 0.0419 0.2808 0.2808 1.6430 1.6430 1.6454 1.6454 3.1188 3.1188 3.2556 3.2556 3.3110 3.3110 3.4106 3.4106 3.4551 3.4551 3.6429 3.6429 3.7803 3.7803 3.8767 3.8767 4.2284 4.2284 4.3014 4.3014 8.1414 8.1414 9.3461 9.3461 11.5868 11.5868 11.5996 11.5996 k = 0.3333 0.5774 0.1922 ( 3879 PWs) bands (ev): -10.5365 -10.5365 -10.5330 -10.5330 -0.7290 -0.7290 -0.2966 -0.2966 0.0336 0.0336 0.2704 0.2704 1.6567 1.6567 1.6619 1.6619 3.1218 3.1218 3.2640 3.2640 3.3135 3.3135 3.4072 3.4072 3.4580 3.4580 3.6416 3.6416 3.7800 3.7800 3.8471 3.8471 4.2289 4.2289 4.3027 4.3027 8.2217 8.2217 9.3216 9.3216 11.5568 11.5568 11.5611 11.5611 k = 0.3333 0.5774 0.2050 ( 3891 PWs) bands (ev): -10.5365 -10.5365 -10.5329 -10.5329 -0.7144 -0.7144 -0.3129 -0.3129 0.0259 0.0259 0.2608 0.2608 1.6696 1.6696 1.6772 1.6772 3.1247 3.1247 3.2716 3.2716 3.3161 3.3161 3.4038 3.4038 3.4625 3.4625 3.6404 3.6404 3.7790 3.7790 3.8180 3.8180 4.2294 4.2294 4.3038 4.3038 8.3029 8.3029 9.2938 9.2938 11.5172 11.5172 11.5187 11.5187 k = 0.3333 0.5774 0.2178 ( 3897 PWs) bands (ev): -10.5365 -10.5365 -10.5329 -10.5329 -0.6998 -0.6998 -0.3291 -0.3291 0.0188 0.0188 0.2520 0.2520 1.6814 1.6814 1.6914 1.6914 3.1274 3.1274 3.2783 3.2783 3.3186 3.3186 3.4005 3.4005 3.4690 3.4690 3.6392 3.6392 3.7737 3.7737 3.7933 3.7933 4.2301 4.2301 4.3049 4.3049 8.3842 8.3842 9.2625 9.2625 11.4791 11.4791 11.4812 11.4812 k = 0.3333 0.5774 0.2306 ( 3894 PWs) bands (ev): -10.5364 -10.5364 -10.5329 -10.5329 -0.6853 -0.6853 -0.3450 -0.3450 0.0125 0.0125 0.2442 0.2442 1.6921 1.6921 1.7040 1.7040 3.1301 3.1301 3.2841 3.2841 3.3211 3.3211 3.3974 3.3974 3.4777 3.4777 3.6383 3.6383 3.7528 3.7528 3.7848 3.7848 4.2308 4.2308 4.3059 4.3059 8.4651 8.4651 9.2273 9.2273 11.4438 11.4438 11.4494 11.4494 k = 0.3333 0.5774 0.2434 ( 3894 PWs) bands (ev): -10.5364 -10.5364 -10.5329 -10.5329 -0.6715 -0.6715 -0.3601 -0.3601 0.0070 0.0070 0.2375 0.2375 1.7014 1.7014 1.7151 1.7151 3.1325 3.1325 3.2889 3.2889 3.3231 3.3231 3.3946 3.3946 3.4886 3.4886 3.6374 3.6374 3.7254 3.7254 3.7833 3.7833 4.2315 4.2315 4.3068 4.3068 8.5446 8.5446 9.1883 9.1883 11.4134 11.4134 11.4219 11.4219 k = 0.3333 0.5774 0.2563 ( 3888 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6587 -0.6587 -0.3740 -0.3740 0.0024 0.0024 0.2319 0.2319 1.7092 1.7092 1.7243 1.7243 3.1346 3.1346 3.2928 3.2928 3.3247 3.3247 3.3922 3.3922 3.5016 3.5016 3.6367 3.6367 3.6982 3.6982 3.7829 3.7829 4.2321 4.2321 4.3075 4.3075 8.6220 8.6220 9.1453 9.1453 11.3882 11.3882 11.3990 11.3990 k = 0.3333 0.5774 0.2691 ( 3879 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6475 -0.6475 -0.3860 -0.3860 -0.0012 -0.0012 0.2275 0.2275 1.7154 1.7154 1.7317 1.7317 3.1364 3.1364 3.2958 3.2958 3.3257 3.3257 3.3902 3.3902 3.5164 3.5164 3.6362 3.6362 3.6722 3.6722 3.7827 3.7827 4.2326 4.2326 4.3081 4.3081 8.6962 8.6962 9.0987 9.0987 11.3684 11.3684 11.3810 11.3810 k = 0.3333 0.5774 0.2819 ( 3885 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6387 -0.6387 -0.3954 -0.3954 -0.0039 -0.0039 0.2243 0.2243 1.7198 1.7198 1.7369 1.7369 3.1377 3.1377 3.2979 3.2979 3.3263 3.3263 3.3887 3.3887 3.5320 3.5320 3.6357 3.6357 3.6486 3.6486 3.7826 3.7826 4.2330 4.2330 4.3085 4.3085 8.7654 8.7654 9.0496 9.0496 11.3541 11.3541 11.3680 11.3680 k = 0.3333 0.5774 0.2947 ( 3891 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6330 -0.6330 -0.4015 -0.4015 -0.0054 -0.0054 0.2223 0.2223 1.7225 1.7225 1.7401 1.7401 3.1385 3.1385 3.2992 3.2992 3.3266 3.3266 3.3878 3.3878 3.5459 3.5459 3.6298 3.6298 3.6355 3.6355 3.7826 3.7826 4.2332 4.2332 4.3088 4.3088 8.8251 8.8251 9.0023 9.0023 11.3455 11.3455 11.3602 11.3602 k = 0.3333 0.5774 0.3075 ( 3894 PWs) bands (ev): -10.5364 -10.5364 -10.5328 -10.5328 -0.6311 -0.6311 -0.4036 -0.4036 -0.0060 -0.0060 0.2217 0.2217 1.7234 1.7234 1.7412 1.7412 3.1387 3.1387 3.2996 3.2996 3.3267 3.3267 3.3875 3.3875 3.5523 3.5523 3.6219 3.6219 3.6354 3.6354 3.7825 3.7825 4.2333 4.2333 4.3088 4.3088 8.8548 8.8548 8.9767 8.9767 11.3426 11.3426 11.3576 11.3576 Writing output data file CuBr.save init_run : 0.15s CPU 0.64s WALL ( 1 calls) electrons : 96.88s CPU 100.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 96.87s CPU 100.03s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 327 calls) cegterg : 86.72s CPU 88.08s WALL ( 474 calls) Called by sum_band: Called by *egterg: h_psi : 47.04s CPU 48.14s WALL ( 7793 calls) s_psi : 3.39s CPU 3.42s WALL ( 7793 calls) g_psi : 0.14s CPU 0.16s WALL ( 6992 calls) cdiaghg : 33.39s CPU 33.49s WALL ( 7319 calls) cegterg:over : 3.28s CPU 3.38s WALL ( 6992 calls) cegterg:upda : 2.56s CPU 2.62s WALL ( 6992 calls) cegterg:last : 1.57s CPU 1.72s WALL ( 1128 calls) cdiaghg:chol : 1.76s CPU 1.80s WALL ( 7319 calls) cdiaghg:inve : 0.93s CPU 0.91s WALL ( 7319 calls) cdiaghg:para : 1.90s CPU 2.02s WALL ( 14638 calls) Called by h_psi: h_psi:vloc : 41.60s CPU 42.61s WALL ( 7793 calls) h_psi:vnl : 5.32s CPU 5.39s WALL ( 7793 calls) add_vuspsi : 2.66s CPU 2.72s WALL ( 7793 calls) General routines calbec : 2.65s CPU 2.65s WALL ( 7793 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.27s CPU 40.25s WALL ( 594552 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.17s WALL ( 654 calls) Parallel routines fft_scatter : 15.30s CPU 15.71s WALL ( 594575 calls) PWSCF : 1m49.75s CPU 2m26.03s WALL This run was terminated on: 16: 4:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=