Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:40 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: ./CuAs.save/ 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 25 20 5 793 536 85 Max 26 21 6 798 550 92 Sum 925 721 211 28619 19517 3173 bravais-lattice index = 14 lattice parameter (alat) = 7.4892 a.u. unit-cell volume = 463.4497 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.489173 celldm(2)= 1.000000 celldm(3)= 1.274003 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 1.274003 ) 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 0.784928 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 As 5.00 74.92160 As( 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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 ) ( 0.6370013 ) 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= 357 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0028011 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0028011 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0028011 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0028011 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0028011 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0028011 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0028011 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0028011 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0028011 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0028011 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0028011 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0028011 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0028011 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0028011 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0028011 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0028011 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0028011 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0028011 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0028011 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0028011 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0028011 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0028011 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028011 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0028011 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0028011 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0028011 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0028011 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0028011 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0028011 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0028011 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0028011 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0028011 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0028011 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0028011 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0028011 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0028011 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0028011 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0028011 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0028011 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0028011 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0028011 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0028011 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0028011 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0028011 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0028011 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0028011 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0028011 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0028011 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0028011 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0028011 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0028011 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0028011 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0028011 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0028011 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0028011 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0028011 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0028011 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0028011 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0028011 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0028011 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0028011 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0028011 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0028011 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0028011 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0028011 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0028011 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0028011 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0028011 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0028011 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0028011 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0028011 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0028011 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0028011 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0028011 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0028011 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0028011 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0028011 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0028011 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0028011 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0028011 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0028011 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0028011 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0028011 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0028011 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0028011 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0028011 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0028011 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0028011 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0028011 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0028011 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0028011 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0028011 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0028011 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0028011 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0028011 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0028011 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0028011 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0028011 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0028011 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0028011 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0028011 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0028011 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0028011 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0028011 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0028011 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0028011 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0028011 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0028011 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0028011 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0028011 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0028011 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0028011 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0028011 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0028011 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0028011 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0028011 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0028011 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0028011 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0028011 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0028011 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0028011 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0028011 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0028011 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 131) = ( 0.0000000 0.0000000 0.0122645), wk = 0.0028011 k( 132) = ( 0.0000000 0.0000000 0.0245290), wk = 0.0028011 k( 133) = ( 0.0000000 0.0000000 0.0367935), wk = 0.0028011 k( 134) = ( 0.0000000 0.0000000 0.0490580), wk = 0.0028011 k( 135) = ( 0.0000000 0.0000000 0.0613225), wk = 0.0028011 k( 136) = ( 0.0000000 0.0000000 0.0735870), wk = 0.0028011 k( 137) = ( 0.0000000 0.0000000 0.0858515), wk = 0.0028011 k( 138) = ( 0.0000000 0.0000000 0.0981160), wk = 0.0028011 k( 139) = ( 0.0000000 0.0000000 0.1103805), wk = 0.0028011 k( 140) = ( 0.0000000 0.0000000 0.1226450), wk = 0.0028011 k( 141) = ( 0.0000000 0.0000000 0.1349094), wk = 0.0028011 k( 142) = ( 0.0000000 0.0000000 0.1471739), wk = 0.0028011 k( 143) = ( 0.0000000 0.0000000 0.1594384), wk = 0.0028011 k( 144) = ( 0.0000000 0.0000000 0.1717029), wk = 0.0028011 k( 145) = ( 0.0000000 0.0000000 0.1839674), wk = 0.0028011 k( 146) = ( 0.0000000 0.0000000 0.1962319), wk = 0.0028011 k( 147) = ( 0.0000000 0.0000000 0.2084964), wk = 0.0028011 k( 148) = ( 0.0000000 0.0000000 0.2207609), wk = 0.0028011 k( 149) = ( 0.0000000 0.0000000 0.2330254), wk = 0.0028011 k( 150) = ( 0.0000000 0.0000000 0.2452899), wk = 0.0028011 k( 151) = ( 0.0000000 0.0000000 0.2575544), wk = 0.0028011 k( 152) = ( 0.0000000 0.0000000 0.2698189), wk = 0.0028011 k( 153) = ( 0.0000000 0.0000000 0.2820834), wk = 0.0028011 k( 154) = ( 0.0000000 0.0000000 0.2943479), wk = 0.0028011 k( 155) = ( 0.0000000 0.0000000 0.3066124), wk = 0.0028011 k( 156) = ( 0.0000000 0.0000000 0.3188769), wk = 0.0028011 k( 157) = ( 0.0000000 0.0000000 0.3311414), wk = 0.0028011 k( 158) = ( 0.0000000 0.0000000 0.3434059), wk = 0.0028011 k( 159) = ( 0.0000000 0.0000000 0.3556704), wk = 0.0028011 k( 160) = ( 0.0000000 0.0000000 0.3679349), wk = 0.0028011 k( 161) = ( 0.0000000 0.0000000 0.3801994), wk = 0.0028011 k( 162) = ( 0.0000000 0.0000000 0.3924639), wk = 0.0028011 k( 163) = ( 0.0000000 0.0000000 0.3924639), wk = 0.0028011 k( 164) = ( 0.0108696 0.0062755 0.3924639), wk = 0.0028011 k( 165) = ( 0.0217391 0.0125511 0.3924639), wk = 0.0028011 k( 166) = ( 0.0326087 0.0188266 0.3924639), wk = 0.0028011 k( 167) = ( 0.0434783 0.0251022 0.3924639), wk = 0.0028011 k( 168) = ( 0.0543478 0.0313777 0.3924639), wk = 0.0028011 k( 169) = ( 0.0652174 0.0376533 0.3924639), wk = 0.0028011 k( 170) = ( 0.0760870 0.0439288 0.3924639), wk = 0.0028011 k( 171) = ( 0.0869565 0.0502044 0.3924639), wk = 0.0028011 k( 172) = ( 0.0978261 0.0564799 0.3924639), wk = 0.0028011 k( 173) = ( 0.1086957 0.0627555 0.3924639), wk = 0.0028011 k( 174) = ( 0.1195652 0.0690310 0.3924639), wk = 0.0028011 k( 175) = ( 0.1304348 0.0753066 0.3924639), wk = 0.0028011 k( 176) = ( 0.1413043 0.0815821 0.3924639), wk = 0.0028011 k( 177) = ( 0.1521739 0.0878576 0.3924639), wk = 0.0028011 k( 178) = ( 0.1630435 0.0941332 0.3924639), wk = 0.0028011 k( 179) = ( 0.1739130 0.1004087 0.3924639), wk = 0.0028011 k( 180) = ( 0.1847826 0.1066843 0.3924639), wk = 0.0028011 k( 181) = ( 0.1956522 0.1129598 0.3924639), wk = 0.0028011 k( 182) = ( 0.2065217 0.1192354 0.3924639), wk = 0.0028011 k( 183) = ( 0.2173913 0.1255109 0.3924639), wk = 0.0028011 k( 184) = ( 0.2282609 0.1317865 0.3924639), wk = 0.0028011 k( 185) = ( 0.2391304 0.1380620 0.3924639), wk = 0.0028011 k( 186) = ( 0.2500000 0.1443376 0.3924639), wk = 0.0028011 k( 187) = ( 0.2608696 0.1506131 0.3924639), wk = 0.0028011 k( 188) = ( 0.2717391 0.1568887 0.3924639), wk = 0.0028011 k( 189) = ( 0.2826087 0.1631642 0.3924639), wk = 0.0028011 k( 190) = ( 0.2934783 0.1694398 0.3924639), wk = 0.0028011 k( 191) = ( 0.3043478 0.1757153 0.3924639), wk = 0.0028011 k( 192) = ( 0.3152174 0.1819908 0.3924639), wk = 0.0028011 k( 193) = ( 0.3260870 0.1882664 0.3924639), wk = 0.0028011 k( 194) = ( 0.3369565 0.1945419 0.3924639), wk = 0.0028011 k( 195) = ( 0.3478261 0.2008175 0.3924639), wk = 0.0028011 k( 196) = ( 0.3586956 0.2070930 0.3924639), wk = 0.0028011 k( 197) = ( 0.3695652 0.2133686 0.3924639), wk = 0.0028011 k( 198) = ( 0.3804348 0.2196441 0.3924639), wk = 0.0028011 k( 199) = ( 0.3913044 0.2259197 0.3924639), wk = 0.0028011 k( 200) = ( 0.4021739 0.2321952 0.3924639), wk = 0.0028011 k( 201) = ( 0.4130435 0.2384708 0.3924639), wk = 0.0028011 k( 202) = ( 0.4239130 0.2447463 0.3924639), wk = 0.0028011 k( 203) = ( 0.4347826 0.2510219 0.3924639), wk = 0.0028011 k( 204) = ( 0.4456522 0.2572974 0.3924639), wk = 0.0028011 k( 205) = ( 0.4565217 0.2635729 0.3924639), wk = 0.0028011 k( 206) = ( 0.4673913 0.2698485 0.3924639), wk = 0.0028011 k( 207) = ( 0.4782609 0.2761240 0.3924639), wk = 0.0028011 k( 208) = ( 0.4891304 0.2823996 0.3924639), wk = 0.0028011 k( 209) = ( 0.5000000 0.2886751 0.3924639), wk = 0.0028011 k( 210) = ( 0.5000000 0.2886751 0.3924639), wk = 0.0028011 k( 211) = ( 0.4938272 0.2993668 0.3924639), wk = 0.0028011 k( 212) = ( 0.4876543 0.3100585 0.3924639), wk = 0.0028011 k( 213) = ( 0.4814815 0.3207502 0.3924639), wk = 0.0028011 k( 214) = ( 0.4753086 0.3314418 0.3924639), wk = 0.0028011 k( 215) = ( 0.4691358 0.3421335 0.3924639), wk = 0.0028011 k( 216) = ( 0.4629630 0.3528252 0.3924639), wk = 0.0028011 k( 217) = ( 0.4567901 0.3635168 0.3924639), wk = 0.0028011 k( 218) = ( 0.4506173 0.3742085 0.3924639), wk = 0.0028011 k( 219) = ( 0.4444444 0.3849002 0.3924639), wk = 0.0028011 k( 220) = ( 0.4382716 0.3955918 0.3924639), wk = 0.0028011 k( 221) = ( 0.4320988 0.4062835 0.3924639), wk = 0.0028011 k( 222) = ( 0.4259259 0.4169752 0.3924639), wk = 0.0028011 k( 223) = ( 0.4197531 0.4276669 0.3924639), wk = 0.0028011 k( 224) = ( 0.4135802 0.4383585 0.3924639), wk = 0.0028011 k( 225) = ( 0.4074074 0.4490502 0.3924639), wk = 0.0028011 k( 226) = ( 0.4012346 0.4597419 0.3924639), wk = 0.0028011 k( 227) = ( 0.3950617 0.4704335 0.3924639), wk = 0.0028011 k( 228) = ( 0.3888889 0.4811252 0.3924639), wk = 0.0028011 k( 229) = ( 0.3827160 0.4918169 0.3924639), wk = 0.0028011 k( 230) = ( 0.3765432 0.5025086 0.3924639), wk = 0.0028011 k( 231) = ( 0.3703704 0.5132002 0.3924639), wk = 0.0028011 k( 232) = ( 0.3641975 0.5238919 0.3924639), wk = 0.0028011 k( 233) = ( 0.3580247 0.5345836 0.3924639), wk = 0.0028011 k( 234) = ( 0.3518519 0.5452753 0.3924639), wk = 0.0028011 k( 235) = ( 0.3456790 0.5559669 0.3924639), wk = 0.0028011 k( 236) = ( 0.3395062 0.5666586 0.3924639), wk = 0.0028011 k( 237) = ( 0.3333333 0.5773503 0.3924639), wk = 0.0028011 k( 238) = ( 0.3333333 0.5773503 0.3924639), wk = 0.0028011 k( 239) = ( 0.3270440 0.5664569 0.3924639), wk = 0.0028011 k( 240) = ( 0.3207547 0.5555635 0.3924639), wk = 0.0028011 k( 241) = ( 0.3144654 0.5446701 0.3924639), wk = 0.0028011 k( 242) = ( 0.3081761 0.5337767 0.3924639), wk = 0.0028011 k( 243) = ( 0.3018868 0.5228833 0.3924639), wk = 0.0028011 k( 244) = ( 0.2955975 0.5119899 0.3924639), wk = 0.0028011 k( 245) = ( 0.2893082 0.5010965 0.3924639), wk = 0.0028011 k( 246) = ( 0.2830189 0.4902031 0.3924639), wk = 0.0028011 k( 247) = ( 0.2767296 0.4793097 0.3924639), wk = 0.0028011 k( 248) = ( 0.2704402 0.4684163 0.3924639), wk = 0.0028011 k( 249) = ( 0.2641509 0.4575228 0.3924639), wk = 0.0028011 k( 250) = ( 0.2578616 0.4466295 0.3924639), wk = 0.0028011 k( 251) = ( 0.2515723 0.4357361 0.3924639), wk = 0.0028011 k( 252) = ( 0.2452830 0.4248427 0.3924639), wk = 0.0028011 k( 253) = ( 0.2389937 0.4139492 0.3924639), wk = 0.0028011 k( 254) = ( 0.2327044 0.4030558 0.3924639), wk = 0.0028011 k( 255) = ( 0.2264151 0.3921624 0.3924639), wk = 0.0028011 k( 256) = ( 0.2201258 0.3812691 0.3924639), wk = 0.0028011 k( 257) = ( 0.2138365 0.3703756 0.3924639), wk = 0.0028011 k( 258) = ( 0.2075472 0.3594822 0.3924639), wk = 0.0028011 k( 259) = ( 0.2012579 0.3485888 0.3924639), wk = 0.0028011 k( 260) = ( 0.1949685 0.3376954 0.3924639), wk = 0.0028011 k( 261) = ( 0.1886792 0.3268020 0.3924639), wk = 0.0028011 k( 262) = ( 0.1823899 0.3159086 0.3924639), wk = 0.0028011 k( 263) = ( 0.1761006 0.3050152 0.3924639), wk = 0.0028011 k( 264) = ( 0.1698113 0.2941218 0.3924639), wk = 0.0028011 k( 265) = ( 0.1635220 0.2832284 0.3924639), wk = 0.0028011 k( 266) = ( 0.1572327 0.2723350 0.3924639), wk = 0.0028011 k( 267) = ( 0.1509434 0.2614416 0.3924639), wk = 0.0028011 k( 268) = ( 0.1446541 0.2505482 0.3924639), wk = 0.0028011 k( 269) = ( 0.1383648 0.2396548 0.3924639), wk = 0.0028011 k( 270) = ( 0.1320755 0.2287614 0.3924639), wk = 0.0028011 k( 271) = ( 0.1257862 0.2178680 0.3924639), wk = 0.0028011 k( 272) = ( 0.1194969 0.2069746 0.3924639), wk = 0.0028011 k( 273) = ( 0.1132076 0.1960812 0.3924639), wk = 0.0028011 k( 274) = ( 0.1069182 0.1851878 0.3924639), wk = 0.0028011 k( 275) = ( 0.1006289 0.1742944 0.3924639), wk = 0.0028011 k( 276) = ( 0.0943396 0.1634010 0.3924639), wk = 0.0028011 k( 277) = ( 0.0880503 0.1525076 0.3924639), wk = 0.0028011 k( 278) = ( 0.0817610 0.1416142 0.3924639), wk = 0.0028011 k( 279) = ( 0.0754717 0.1307208 0.3924639), wk = 0.0028011 k( 280) = ( 0.0691824 0.1198274 0.3924639), wk = 0.0028011 k( 281) = ( 0.0628931 0.1089340 0.3924639), wk = 0.0028011 k( 282) = ( 0.0566038 0.0980406 0.3924639), wk = 0.0028011 k( 283) = ( 0.0503145 0.0871472 0.3924639), wk = 0.0028011 k( 284) = ( 0.0440252 0.0762538 0.3924639), wk = 0.0028011 k( 285) = ( 0.0377359 0.0653604 0.3924639), wk = 0.0028011 k( 286) = ( 0.0314465 0.0544670 0.3924639), wk = 0.0028011 k( 287) = ( 0.0251572 0.0435736 0.3924639), wk = 0.0028011 k( 288) = ( 0.0188679 0.0326802 0.3924639), wk = 0.0028011 k( 289) = ( 0.0125786 0.0217868 0.3924639), wk = 0.0028011 k( 290) = ( 0.0062893 0.0108934 0.3924639), wk = 0.0028011 k( 291) = ( 0.0000000 0.0000000 0.3924639), wk = 0.0028011 k( 292) = ( 0.5000000 0.2886751 0.3924639), wk = 0.0028011 k( 293) = ( 0.5000000 0.2886751 0.3801994), wk = 0.0028011 k( 294) = ( 0.5000000 0.2886751 0.3679349), wk = 0.0028011 k( 295) = ( 0.5000000 0.2886751 0.3556704), wk = 0.0028011 k( 296) = ( 0.5000000 0.2886751 0.3434059), wk = 0.0028011 k( 297) = ( 0.5000000 0.2886751 0.3311414), wk = 0.0028011 k( 298) = ( 0.5000000 0.2886751 0.3188769), wk = 0.0028011 k( 299) = ( 0.5000000 0.2886751 0.3066124), wk = 0.0028011 k( 300) = ( 0.5000000 0.2886751 0.2943479), wk = 0.0028011 k( 301) = ( 0.5000000 0.2886751 0.2820834), wk = 0.0028011 k( 302) = ( 0.5000000 0.2886751 0.2698189), wk = 0.0028011 k( 303) = ( 0.5000000 0.2886751 0.2575544), wk = 0.0028011 k( 304) = ( 0.5000000 0.2886751 0.2452899), wk = 0.0028011 k( 305) = ( 0.5000000 0.2886751 0.2330254), wk = 0.0028011 k( 306) = ( 0.5000000 0.2886751 0.2207609), wk = 0.0028011 k( 307) = ( 0.5000000 0.2886751 0.2084964), wk = 0.0028011 k( 308) = ( 0.5000000 0.2886751 0.1962319), wk = 0.0028011 k( 309) = ( 0.5000000 0.2886751 0.1839674), wk = 0.0028011 k( 310) = ( 0.5000000 0.2886751 0.1717029), wk = 0.0028011 k( 311) = ( 0.5000000 0.2886751 0.1594384), wk = 0.0028011 k( 312) = ( 0.5000000 0.2886751 0.1471739), wk = 0.0028011 k( 313) = ( 0.5000000 0.2886751 0.1349094), wk = 0.0028011 k( 314) = ( 0.5000000 0.2886751 0.1226450), wk = 0.0028011 k( 315) = ( 0.5000000 0.2886751 0.1103805), wk = 0.0028011 k( 316) = ( 0.5000000 0.2886751 0.0981160), wk = 0.0028011 k( 317) = ( 0.5000000 0.2886751 0.0858515), wk = 0.0028011 k( 318) = ( 0.5000000 0.2886751 0.0735870), wk = 0.0028011 k( 319) = ( 0.5000000 0.2886751 0.0613225), wk = 0.0028011 k( 320) = ( 0.5000000 0.2886751 0.0490580), wk = 0.0028011 k( 321) = ( 0.5000000 0.2886751 0.0367935), wk = 0.0028011 k( 322) = ( 0.5000000 0.2886751 0.0245290), wk = 0.0028011 k( 323) = ( 0.5000000 0.2886751 0.0122645), wk = 0.0028011 k( 324) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028011 k( 325) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028011 k( 326) = ( 0.3333333 0.5773503 0.0122645), wk = 0.0028011 k( 327) = ( 0.3333333 0.5773503 0.0245290), wk = 0.0028011 k( 328) = ( 0.3333333 0.5773503 0.0367935), wk = 0.0028011 k( 329) = ( 0.3333333 0.5773503 0.0490580), wk = 0.0028011 k( 330) = ( 0.3333333 0.5773503 0.0613225), wk = 0.0028011 k( 331) = ( 0.3333333 0.5773503 0.0735870), wk = 0.0028011 k( 332) = ( 0.3333333 0.5773503 0.0858515), wk = 0.0028011 k( 333) = ( 0.3333333 0.5773503 0.0981160), wk = 0.0028011 k( 334) = ( 0.3333333 0.5773503 0.1103805), wk = 0.0028011 k( 335) = ( 0.3333333 0.5773503 0.1226450), wk = 0.0028011 k( 336) = ( 0.3333333 0.5773503 0.1349094), wk = 0.0028011 k( 337) = ( 0.3333333 0.5773503 0.1471739), wk = 0.0028011 k( 338) = ( 0.3333333 0.5773503 0.1594384), wk = 0.0028011 k( 339) = ( 0.3333333 0.5773503 0.1717029), wk = 0.0028011 k( 340) = ( 0.3333333 0.5773503 0.1839674), wk = 0.0028011 k( 341) = ( 0.3333333 0.5773503 0.1962319), wk = 0.0028011 k( 342) = ( 0.3333333 0.5773503 0.2084964), wk = 0.0028011 k( 343) = ( 0.3333333 0.5773503 0.2207609), wk = 0.0028011 k( 344) = ( 0.3333333 0.5773503 0.2330254), wk = 0.0028011 k( 345) = ( 0.3333333 0.5773503 0.2452899), wk = 0.0028011 k( 346) = ( 0.3333333 0.5773503 0.2575544), wk = 0.0028011 k( 347) = ( 0.3333333 0.5773503 0.2698189), wk = 0.0028011 k( 348) = ( 0.3333333 0.5773503 0.2820834), wk = 0.0028011 k( 349) = ( 0.3333333 0.5773503 0.2943479), wk = 0.0028011 k( 350) = ( 0.3333333 0.5773503 0.3066124), wk = 0.0028011 k( 351) = ( 0.3333333 0.5773503 0.3188769), wk = 0.0028011 k( 352) = ( 0.3333333 0.5773503 0.3311414), wk = 0.0028011 k( 353) = ( 0.3333333 0.5773503 0.3434059), wk = 0.0028011 k( 354) = ( 0.3333333 0.5773503 0.3556704), wk = 0.0028011 k( 355) = ( 0.3333333 0.5773503 0.3679349), wk = 0.0028011 k( 356) = ( 0.3333333 0.5773503 0.3801994), wk = 0.0028011 k( 357) = ( 0.3333333 0.5773503 0.3924639), wk = 0.0028011 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0028011 k( 3) = ( 0.0217391 -0.0000000 -0.0000000), wk = 0.0028011 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0028011 k( 5) = ( 0.0434783 -0.0000000 -0.0000000), wk = 0.0028011 k( 6) = ( 0.0543478 -0.0000000 -0.0000000), wk = 0.0028011 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0028011 k( 8) = ( 0.0760870 -0.0000000 -0.0000000), wk = 0.0028011 k( 9) = ( 0.0869565 -0.0000000 -0.0000000), wk = 0.0028011 k( 10) = ( 0.0978261 -0.0000000 -0.0000000), wk = 0.0028011 k( 11) = ( 0.1086957 -0.0000000 -0.0000000), wk = 0.0028011 k( 12) = ( 0.1195652 -0.0000000 -0.0000000), wk = 0.0028011 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0028011 k( 14) = ( 0.1413043 -0.0000000 -0.0000000), wk = 0.0028011 k( 15) = ( 0.1521739 -0.0000000 0.0000000), wk = 0.0028011 k( 16) = ( 0.1630435 -0.0000000 -0.0000000), wk = 0.0028011 k( 17) = ( 0.1739130 -0.0000000 -0.0000000), wk = 0.0028011 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0028011 k( 19) = ( 0.1956522 -0.0000000 -0.0000000), wk = 0.0028011 k( 20) = ( 0.2065217 -0.0000000 -0.0000000), wk = 0.0028011 k( 21) = ( 0.2173913 -0.0000000 -0.0000000), wk = 0.0028011 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0028011 k( 23) = ( 0.2391304 -0.0000000 -0.0000000), wk = 0.0028011 k( 24) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0028011 k( 25) = ( 0.2608696 -0.0000000 0.0000000), wk = 0.0028011 k( 26) = ( 0.2717391 -0.0000000 -0.0000000), wk = 0.0028011 k( 27) = ( 0.2826087 -0.0000000 -0.0000000), wk = 0.0028011 k( 28) = ( 0.2934783 -0.0000000 -0.0000000), wk = 0.0028011 k( 29) = ( 0.3043478 -0.0000000 0.0000000), wk = 0.0028011 k( 30) = ( 0.3152174 -0.0000000 -0.0000000), wk = 0.0028011 k( 31) = ( 0.3260870 -0.0000000 -0.0000000), wk = 0.0028011 k( 32) = ( 0.3369565 0.0000000 -0.0000000), wk = 0.0028011 k( 33) = ( 0.3478261 -0.0000000 -0.0000000), wk = 0.0028011 k( 34) = ( 0.3586956 -0.0000000 -0.0000000), wk = 0.0028011 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0028011 k( 36) = ( 0.3804348 -0.0000000 -0.0000000), wk = 0.0028011 k( 37) = ( 0.3913044 -0.0000000 -0.0000000), wk = 0.0028011 k( 38) = ( 0.4021739 -0.0000000 -0.0000000), wk = 0.0028011 k( 39) = ( 0.4130435 -0.0000000 -0.0000000), wk = 0.0028011 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0028011 k( 41) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0028011 k( 42) = ( 0.4456522 -0.0000000 -0.0000000), wk = 0.0028011 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0028011 k( 44) = ( 0.4673913 -0.0000000 -0.0000000), wk = 0.0028011 k( 45) = ( 0.4782609 -0.0000000 -0.0000000), wk = 0.0028011 k( 46) = ( 0.4891304 -0.0000000 -0.0000000), wk = 0.0028011 k( 47) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 48) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0028011 k( 50) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0028011 k( 51) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0028011 k( 52) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0028011 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0028011 k( 54) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0028011 k( 55) = ( 0.4567901 0.0864197 -0.0000000), wk = 0.0028011 k( 56) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0028011 k( 57) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0028011 k( 58) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0028011 k( 59) = ( 0.4320988 0.1358025 -0.0000000), wk = 0.0028011 k( 60) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0028011 k( 61) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0028011 k( 62) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0028011 k( 63) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0028011 k( 64) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0028011 k( 65) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0028011 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0028011 k( 67) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0028011 k( 68) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0028011 k( 69) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0028011 k( 70) = ( 0.3641975 0.2716049 -0.0000000), wk = 0.0028011 k( 71) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0028011 k( 72) = ( 0.3518519 0.2962963 -0.0000000), wk = 0.0028011 k( 73) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0028011 k( 74) = ( 0.3395062 0.3209877 -0.0000000), wk = 0.0028011 k( 75) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 77) = ( 0.3270440 0.3270440 -0.0000000), wk = 0.0028011 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0028011 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0028011 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0028011 k( 81) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0028011 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0028011 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0028011 k( 84) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0028011 k( 85) = ( 0.2767296 0.2767296 0.0000000), wk = 0.0028011 k( 86) = ( 0.2704402 0.2704402 -0.0000000), wk = 0.0028011 k( 87) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0028011 k( 88) = ( 0.2578616 0.2578616 -0.0000000), wk = 0.0028011 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0028011 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0028011 k( 91) = ( 0.2389937 0.2389937 0.0000000), wk = 0.0028011 k( 92) = ( 0.2327044 0.2327044 -0.0000000), wk = 0.0028011 k( 93) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0028011 k( 94) = ( 0.2201258 0.2201258 -0.0000000), wk = 0.0028011 k( 95) = ( 0.2138365 0.2138365 -0.0000000), wk = 0.0028011 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0028011 k( 97) = ( 0.2012579 0.2012579 -0.0000000), wk = 0.0028011 k( 98) = ( 0.1949685 0.1949686 0.0000000), wk = 0.0028011 k( 99) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0028011 k( 100) = ( 0.1823899 0.1823899 -0.0000000), wk = 0.0028011 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0028011 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0028011 k( 103) = ( 0.1635220 0.1635220 -0.0000000), wk = 0.0028011 k( 104) = ( 0.1572327 0.1572327 0.0000000), wk = 0.0028011 k( 105) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0028011 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0028011 k( 107) = ( 0.1383648 0.1383648 0.0000000), wk = 0.0028011 k( 108) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0028011 k( 109) = ( 0.1257862 0.1257862 -0.0000000), wk = 0.0028011 k( 110) = ( 0.1194969 0.1194969 -0.0000000), wk = 0.0028011 k( 111) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0028011 k( 112) = ( 0.1069182 0.1069182 -0.0000000), wk = 0.0028011 k( 113) = ( 0.1006289 0.1006289 -0.0000000), wk = 0.0028011 k( 114) = ( 0.0943396 0.0943396 0.0000000), wk = 0.0028011 k( 115) = ( 0.0880503 0.0880503 0.0000000), wk = 0.0028011 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0028011 k( 117) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0028011 k( 118) = ( 0.0691824 0.0691824 0.0000000), wk = 0.0028011 k( 119) = ( 0.0628931 0.0628931 -0.0000000), wk = 0.0028011 k( 120) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0028011 k( 121) = ( 0.0503145 0.0503145 0.0000000), wk = 0.0028011 k( 122) = ( 0.0440252 0.0440252 -0.0000000), wk = 0.0028011 k( 123) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0028011 k( 124) = ( 0.0314465 0.0314465 -0.0000000), wk = 0.0028011 k( 125) = ( 0.0251572 0.0251572 -0.0000000), wk = 0.0028011 k( 126) = ( 0.0188679 0.0188679 0.0000000), wk = 0.0028011 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0028011 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0028011 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 131) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0028011 k( 132) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0028011 k( 133) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0028011 k( 134) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0028011 k( 135) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0028011 k( 136) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0028011 k( 137) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0028011 k( 138) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0028011 k( 139) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0028011 k( 140) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0028011 k( 141) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0028011 k( 142) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0028011 k( 143) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0028011 k( 144) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0028011 k( 145) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0028011 k( 146) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028011 k( 147) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0028011 k( 148) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0028011 k( 149) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0028011 k( 150) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0028011 k( 151) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0028011 k( 152) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0028011 k( 153) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0028011 k( 154) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0028011 k( 155) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0028011 k( 156) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0028011 k( 157) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0028011 k( 158) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0028011 k( 159) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0028011 k( 160) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0028011 k( 161) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0028011 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 164) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0028011 k( 165) = ( 0.0217391 -0.0000000 0.5000000), wk = 0.0028011 k( 166) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0028011 k( 167) = ( 0.0434783 -0.0000000 0.5000000), wk = 0.0028011 k( 168) = ( 0.0543478 -0.0000000 0.5000000), wk = 0.0028011 k( 169) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0028011 k( 170) = ( 0.0760870 -0.0000000 0.5000000), wk = 0.0028011 k( 171) = ( 0.0869565 -0.0000000 0.5000000), wk = 0.0028011 k( 172) = ( 0.0978261 -0.0000000 0.5000000), wk = 0.0028011 k( 173) = ( 0.1086957 -0.0000000 0.5000000), wk = 0.0028011 k( 174) = ( 0.1195652 -0.0000000 0.5000000), wk = 0.0028011 k( 175) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0028011 k( 176) = ( 0.1413043 -0.0000000 0.5000000), wk = 0.0028011 k( 177) = ( 0.1521739 -0.0000000 0.5000000), wk = 0.0028011 k( 178) = ( 0.1630435 -0.0000000 0.5000000), wk = 0.0028011 k( 179) = ( 0.1739130 -0.0000000 0.5000000), wk = 0.0028011 k( 180) = ( 0.1847826 -0.0000000 0.5000000), wk = 0.0028011 k( 181) = ( 0.1956522 -0.0000000 0.5000000), wk = 0.0028011 k( 182) = ( 0.2065217 -0.0000000 0.5000000), wk = 0.0028011 k( 183) = ( 0.2173913 -0.0000000 0.5000000), wk = 0.0028011 k( 184) = ( 0.2282609 -0.0000000 0.5000000), wk = 0.0028011 k( 185) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0028011 k( 186) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0028011 k( 187) = ( 0.2608696 -0.0000000 0.5000000), wk = 0.0028011 k( 188) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0028011 k( 189) = ( 0.2826087 -0.0000000 0.5000000), wk = 0.0028011 k( 190) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0028011 k( 191) = ( 0.3043478 -0.0000000 0.5000000), wk = 0.0028011 k( 192) = ( 0.3152174 -0.0000000 0.5000000), wk = 0.0028011 k( 193) = ( 0.3260870 -0.0000000 0.5000000), wk = 0.0028011 k( 194) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0028011 k( 195) = ( 0.3478261 -0.0000000 0.5000000), wk = 0.0028011 k( 196) = ( 0.3586956 -0.0000000 0.5000000), wk = 0.0028011 k( 197) = ( 0.3695652 -0.0000000 0.5000000), wk = 0.0028011 k( 198) = ( 0.3804348 -0.0000000 0.5000000), wk = 0.0028011 k( 199) = ( 0.3913044 -0.0000000 0.5000000), wk = 0.0028011 k( 200) = ( 0.4021739 -0.0000000 0.5000000), wk = 0.0028011 k( 201) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0028011 k( 202) = ( 0.4239130 -0.0000000 0.5000000), wk = 0.0028011 k( 203) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0028011 k( 204) = ( 0.4456522 -0.0000000 0.5000000), wk = 0.0028011 k( 205) = ( 0.4565217 -0.0000000 0.5000000), wk = 0.0028011 k( 206) = ( 0.4673913 -0.0000000 0.5000000), wk = 0.0028011 k( 207) = ( 0.4782609 -0.0000000 0.5000000), wk = 0.0028011 k( 208) = ( 0.4891304 -0.0000000 0.5000000), wk = 0.0028011 k( 209) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028011 k( 210) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028011 k( 211) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0028011 k( 212) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0028011 k( 213) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0028011 k( 214) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0028011 k( 215) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0028011 k( 216) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0028011 k( 217) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0028011 k( 218) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0028011 k( 219) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0028011 k( 220) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0028011 k( 221) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0028011 k( 222) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0028011 k( 223) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0028011 k( 224) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0028011 k( 225) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0028011 k( 226) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0028011 k( 227) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0028011 k( 228) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0028011 k( 229) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0028011 k( 230) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0028011 k( 231) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0028011 k( 232) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0028011 k( 233) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0028011 k( 234) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0028011 k( 235) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0028011 k( 236) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0028011 k( 237) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 k( 238) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 k( 239) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0028011 k( 240) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0028011 k( 241) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0028011 k( 242) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0028011 k( 243) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0028011 k( 244) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0028011 k( 245) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0028011 k( 246) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0028011 k( 247) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0028011 k( 248) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0028011 k( 249) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0028011 k( 250) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0028011 k( 251) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0028011 k( 252) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0028011 k( 253) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0028011 k( 254) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0028011 k( 255) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0028011 k( 256) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0028011 k( 257) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0028011 k( 258) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0028011 k( 259) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0028011 k( 260) = ( 0.1949685 0.1949686 0.5000000), wk = 0.0028011 k( 261) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0028011 k( 262) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0028011 k( 263) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0028011 k( 264) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0028011 k( 265) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0028011 k( 266) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0028011 k( 267) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0028011 k( 268) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0028011 k( 269) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0028011 k( 270) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0028011 k( 271) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0028011 k( 272) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0028011 k( 273) = ( 0.1132076 0.1132075 0.5000000), wk = 0.0028011 k( 274) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0028011 k( 275) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0028011 k( 276) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0028011 k( 277) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0028011 k( 278) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0028011 k( 279) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0028011 k( 280) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0028011 k( 281) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0028011 k( 282) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0028011 k( 283) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0028011 k( 284) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0028011 k( 285) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0028011 k( 286) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0028011 k( 287) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0028011 k( 288) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0028011 k( 289) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0028011 k( 290) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0028011 k( 291) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028011 k( 292) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0028011 k( 293) = ( 0.5000000 -0.0000000 0.4843750), wk = 0.0028011 k( 294) = ( 0.5000000 -0.0000000 0.4687500), wk = 0.0028011 k( 295) = ( 0.5000000 -0.0000000 0.4531250), wk = 0.0028011 k( 296) = ( 0.5000000 -0.0000000 0.4375000), wk = 0.0028011 k( 297) = ( 0.5000000 -0.0000000 0.4218750), wk = 0.0028011 k( 298) = ( 0.5000000 -0.0000000 0.4062500), wk = 0.0028011 k( 299) = ( 0.5000000 -0.0000000 0.3906250), wk = 0.0028011 k( 300) = ( 0.5000000 -0.0000000 0.3750000), wk = 0.0028011 k( 301) = ( 0.5000000 -0.0000000 0.3593750), wk = 0.0028011 k( 302) = ( 0.5000000 -0.0000000 0.3437500), wk = 0.0028011 k( 303) = ( 0.5000000 -0.0000000 0.3281250), wk = 0.0028011 k( 304) = ( 0.5000000 -0.0000000 0.3125000), wk = 0.0028011 k( 305) = ( 0.5000000 -0.0000000 0.2968750), wk = 0.0028011 k( 306) = ( 0.5000000 -0.0000000 0.2812500), wk = 0.0028011 k( 307) = ( 0.5000000 -0.0000000 0.2656250), wk = 0.0028011 k( 308) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0028011 k( 309) = ( 0.5000000 -0.0000000 0.2343750), wk = 0.0028011 k( 310) = ( 0.5000000 -0.0000000 0.2187500), wk = 0.0028011 k( 311) = ( 0.5000000 -0.0000000 0.2031250), wk = 0.0028011 k( 312) = ( 0.5000000 -0.0000000 0.1875000), wk = 0.0028011 k( 313) = ( 0.5000000 -0.0000000 0.1718750), wk = 0.0028011 k( 314) = ( 0.5000000 -0.0000000 0.1562500), wk = 0.0028011 k( 315) = ( 0.5000000 -0.0000000 0.1406250), wk = 0.0028011 k( 316) = ( 0.5000000 -0.0000000 0.1250000), wk = 0.0028011 k( 317) = ( 0.5000000 -0.0000000 0.1093750), wk = 0.0028011 k( 318) = ( 0.5000000 -0.0000000 0.0937500), wk = 0.0028011 k( 319) = ( 0.5000000 -0.0000000 0.0781250), wk = 0.0028011 k( 320) = ( 0.5000000 -0.0000000 0.0625000), wk = 0.0028011 k( 321) = ( 0.5000000 -0.0000000 0.0468750), wk = 0.0028011 k( 322) = ( 0.5000000 -0.0000000 0.0312500), wk = 0.0028011 k( 323) = ( 0.5000000 -0.0000000 0.0156250), wk = 0.0028011 k( 324) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 325) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028011 k( 326) = ( 0.3333333 0.3333333 0.0156250), wk = 0.0028011 k( 327) = ( 0.3333333 0.3333333 0.0312500), wk = 0.0028011 k( 328) = ( 0.3333333 0.3333333 0.0468750), wk = 0.0028011 k( 329) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0028011 k( 330) = ( 0.3333333 0.3333333 0.0781250), wk = 0.0028011 k( 331) = ( 0.3333333 0.3333333 0.0937500), wk = 0.0028011 k( 332) = ( 0.3333333 0.3333333 0.1093750), wk = 0.0028011 k( 333) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0028011 k( 334) = ( 0.3333333 0.3333333 0.1406250), wk = 0.0028011 k( 335) = ( 0.3333333 0.3333333 0.1562500), wk = 0.0028011 k( 336) = ( 0.3333333 0.3333333 0.1718750), wk = 0.0028011 k( 337) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0028011 k( 338) = ( 0.3333333 0.3333333 0.2031250), wk = 0.0028011 k( 339) = ( 0.3333333 0.3333333 0.2187500), wk = 0.0028011 k( 340) = ( 0.3333333 0.3333333 0.2343750), wk = 0.0028011 k( 341) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028011 k( 342) = ( 0.3333333 0.3333333 0.2656250), wk = 0.0028011 k( 343) = ( 0.3333333 0.3333333 0.2812500), wk = 0.0028011 k( 344) = ( 0.3333333 0.3333333 0.2968750), wk = 0.0028011 k( 345) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0028011 k( 346) = ( 0.3333333 0.3333333 0.3281250), wk = 0.0028011 k( 347) = ( 0.3333333 0.3333333 0.3437500), wk = 0.0028011 k( 348) = ( 0.3333333 0.3333333 0.3593750), wk = 0.0028011 k( 349) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0028011 k( 350) = ( 0.3333333 0.3333333 0.3906250), wk = 0.0028011 k( 351) = ( 0.3333333 0.3333333 0.4062500), wk = 0.0028011 k( 352) = ( 0.3333333 0.3333333 0.4218750), wk = 0.0028011 k( 353) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0028011 k( 354) = ( 0.3333333 0.3333333 0.4531250), wk = 0.0028011 k( 355) = ( 0.3333333 0.3333333 0.4687500), wk = 0.0028011 k( 356) = ( 0.3333333 0.3333333 0.4843750), wk = 0.0028011 k( 357) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028011 Dense grid: 28619 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 19517 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 40) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 796) G-vector shells 0.00 Mb ( 390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 150, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) The potential is recalculated from file : ./CuAs.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 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.9 secs Computing kpt #: 15 total cpu time spent up to now is 4.1 secs Computing kpt #: 16 total cpu time spent up to now is 4.3 secs Computing kpt #: 17 total cpu time spent up to now is 4.5 secs Computing kpt #: 18 total cpu time spent up to now is 4.7 secs Computing kpt #: 19 total cpu time spent up to now is 4.9 secs Computing kpt #: 20 total cpu time spent up to now is 5.1 secs Computing kpt #: 21 total cpu time spent up to now is 5.3 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.2 secs Computing kpt #: 26 total cpu time spent up to now is 6.4 secs Computing kpt #: 27 total cpu time spent up to now is 6.6 secs Computing kpt #: 28 total cpu time spent up to now is 6.8 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.7 secs Computing kpt #: 33 total cpu time spent up to now is 7.9 secs Computing kpt #: 34 total cpu time spent up to now is 8.2 secs Computing kpt #: 35 total cpu time spent up to now is 8.4 secs Computing kpt #: 36 total cpu time spent up to now is 8.7 secs Computing kpt #: 37 total cpu time spent up to now is 8.9 secs Computing kpt #: 38 total cpu time spent up to now is 9.1 secs Computing kpt #: 39 total cpu time spent up to now is 9.4 secs Computing kpt #: 40 total cpu time spent up to now is 9.6 secs Computing kpt #: 41 total cpu time spent up to now is 9.9 secs Computing kpt #: 42 total cpu time spent up to now is 10.1 secs Computing kpt #: 43 total cpu time spent up to now is 10.4 secs Computing kpt #: 44 total cpu time spent up to now is 10.6 secs Computing kpt #: 45 total cpu time spent up to now is 10.9 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.3 secs Computing kpt #: 48 total cpu time spent up to now is 11.6 secs Computing kpt #: 49 total cpu time spent up to now is 11.8 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.3 secs Computing kpt #: 52 total cpu time spent up to now is 12.5 secs Computing kpt #: 53 total cpu time spent up to now is 12.7 secs Computing kpt #: 54 total cpu time spent up to now is 12.9 secs Computing kpt #: 55 total cpu time spent up to now is 13.1 secs Computing kpt #: 56 total cpu time spent up to now is 13.3 secs Computing kpt #: 57 total cpu time spent up to now is 13.5 secs Computing kpt #: 58 total cpu time spent up to now is 13.6 secs Computing kpt #: 59 total cpu time spent up to now is 13.8 secs Computing kpt #: 60 total cpu time spent up to now is 14.0 secs Computing kpt #: 61 total cpu time spent up to now is 14.2 secs Computing kpt #: 62 total cpu time spent up to now is 14.4 secs Computing kpt #: 63 total cpu time spent up to now is 14.6 secs Computing kpt #: 64 total cpu time spent up to now is 14.7 secs Computing kpt #: 65 total cpu time spent up to now is 14.9 secs Computing kpt #: 66 total cpu time spent up to now is 15.1 secs Computing kpt #: 67 total cpu time spent up to now is 15.3 secs Computing kpt #: 68 total cpu time spent up to now is 15.5 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 15.9 secs Computing kpt #: 71 total cpu time spent up to now is 16.1 secs Computing kpt #: 72 total cpu time spent up to now is 16.2 secs Computing kpt #: 73 total cpu time spent up to now is 16.5 secs Computing kpt #: 74 total cpu time spent up to now is 16.6 secs Computing kpt #: 75 total cpu time spent up to now is 16.8 secs Computing kpt #: 76 total cpu time spent up to now is 17.0 secs Computing kpt #: 77 total cpu time spent up to now is 17.2 secs Computing kpt #: 78 total cpu time spent up to now is 17.4 secs Computing kpt #: 79 total cpu time spent up to now is 17.6 secs Computing kpt #: 80 total cpu time spent up to now is 17.8 secs Computing kpt #: 81 total cpu time spent up to now is 18.0 secs Computing kpt #: 82 total cpu time spent up to now is 18.2 secs Computing kpt #: 83 total cpu time spent up to now is 18.3 secs Computing kpt #: 84 total cpu time spent up to now is 18.5 secs Computing kpt #: 85 total cpu time spent up to now is 18.7 secs Computing kpt #: 86 total cpu time spent up to now is 18.9 secs Computing kpt #: 87 total cpu time spent up to now is 19.1 secs Computing kpt #: 88 total cpu time spent up to now is 19.3 secs Computing kpt #: 89 total cpu time spent up to now is 19.5 secs Computing kpt #: 90 total cpu time spent up to now is 19.7 secs Computing kpt #: 91 total cpu time spent up to now is 19.9 secs Computing kpt #: 92 total cpu time spent up to now is 20.0 secs Computing kpt #: 93 total cpu time spent up to now is 20.2 secs Computing kpt #: 94 total cpu time spent up to now is 20.4 secs Computing kpt #: 95 total cpu time spent up to now is 20.6 secs Computing kpt #: 96 total cpu time spent up to now is 20.8 secs Computing kpt #: 97 total cpu time spent up to now is 21.0 secs Computing kpt #: 98 total cpu time spent up to now is 21.2 secs Computing kpt #: 99 total cpu time spent up to now is 21.4 secs Computing kpt #: 100 total cpu time spent up to now is 21.6 secs Computing kpt #: 101 total cpu time spent up to now is 21.8 secs Computing kpt #: 102 total cpu time spent up to now is 22.0 secs Computing kpt #: 103 total cpu time spent up to now is 22.2 secs Computing kpt #: 104 total cpu time spent up to now is 22.4 secs Computing kpt #: 105 total cpu time spent up to now is 22.6 secs Computing kpt #: 106 total cpu time spent up to now is 22.8 secs Computing kpt #: 107 total cpu time spent up to now is 23.1 secs Computing kpt #: 108 total cpu time spent up to now is 23.3 secs Computing kpt #: 109 total cpu time spent up to now is 23.5 secs Computing kpt #: 110 total cpu time spent up to now is 23.8 secs Computing kpt #: 111 total cpu time spent up to now is 24.0 secs Computing kpt #: 112 total cpu time spent up to now is 24.2 secs Computing kpt #: 113 total cpu time spent up to now is 24.4 secs Computing kpt #: 114 total cpu time spent up to now is 24.6 secs Computing kpt #: 115 total cpu time spent up to now is 24.8 secs Computing kpt #: 116 total cpu time spent up to now is 25.0 secs Computing kpt #: 117 total cpu time spent up to now is 25.1 secs Computing kpt #: 118 total cpu time spent up to now is 25.3 secs Computing kpt #: 119 total cpu time spent up to now is 25.5 secs Computing kpt #: 120 total cpu time spent up to now is 25.7 secs Computing kpt #: 121 total cpu time spent up to now is 25.9 secs Computing kpt #: 122 total cpu time spent up to now is 26.1 secs Computing kpt #: 123 total cpu time spent up to now is 26.2 secs Computing kpt #: 124 total cpu time spent up to now is 26.4 secs Computing kpt #: 125 total cpu time spent up to now is 26.6 secs Computing kpt #: 126 total cpu time spent up to now is 26.8 secs Computing kpt #: 127 total cpu time spent up to now is 26.9 secs Computing kpt #: 128 total cpu time spent up to now is 27.1 secs Computing kpt #: 129 total cpu time spent up to now is 27.3 secs Computing kpt #: 130 total cpu time spent up to now is 27.4 secs Computing kpt #: 131 total cpu time spent up to now is 27.6 secs Computing kpt #: 132 total cpu time spent up to now is 27.8 secs Computing kpt #: 133 total cpu time spent up to now is 27.9 secs Computing kpt #: 134 total cpu time spent up to now is 28.1 secs Computing kpt #: 135 total cpu time spent up to now is 28.3 secs Computing kpt #: 136 total cpu time spent up to now is 28.5 secs Computing kpt #: 137 total cpu time spent up to now is 28.6 secs Computing kpt #: 138 total cpu time spent up to now is 28.8 secs Computing kpt #: 139 total cpu time spent up to now is 29.0 secs Computing kpt #: 140 total cpu time spent up to now is 29.2 secs Computing kpt #: 141 total cpu time spent up to now is 29.4 secs Computing kpt #: 142 total cpu time spent up to now is 29.6 secs Computing kpt #: 143 total cpu time spent up to now is 29.7 secs Computing kpt #: 144 total cpu time spent up to now is 29.9 secs Computing kpt #: 145 total cpu time spent up to now is 30.1 secs Computing kpt #: 146 total cpu time spent up to now is 30.3 secs Computing kpt #: 147 total cpu time spent up to now is 30.5 secs Computing kpt #: 148 total cpu time spent up to now is 30.7 secs Computing kpt #: 149 total cpu time spent up to now is 30.9 secs Computing kpt #: 150 total cpu time spent up to now is 31.0 secs Computing kpt #: 151 total cpu time spent up to now is 31.2 secs Computing kpt #: 152 total cpu time spent up to now is 31.4 secs Computing kpt #: 153 total cpu time spent up to now is 31.6 secs Computing kpt #: 154 total cpu time spent up to now is 31.8 secs Computing kpt #: 155 total cpu time spent up to now is 32.0 secs Computing kpt #: 156 total cpu time spent up to now is 32.2 secs Computing kpt #: 157 total cpu time spent up to now is 32.3 secs Computing kpt #: 158 total cpu time spent up to now is 32.5 secs Computing kpt #: 159 total cpu time spent up to now is 32.7 secs Computing kpt #: 160 total cpu time spent up to now is 32.9 secs Computing kpt #: 161 total cpu time spent up to now is 33.1 secs Computing kpt #: 162 total cpu time spent up to now is 33.3 secs Computing kpt #: 163 total cpu time spent up to now is 33.5 secs Computing kpt #: 164 total cpu time spent up to now is 33.7 secs Computing kpt #: 165 total cpu time spent up to now is 33.9 secs Computing kpt #: 166 total cpu time spent up to now is 34.1 secs Computing kpt #: 167 total cpu time spent up to now is 34.3 secs Computing kpt #: 168 total cpu time spent up to now is 34.5 secs Computing kpt #: 169 total cpu time spent up to now is 34.7 secs Computing kpt #: 170 total cpu time spent up to now is 34.9 secs Computing kpt #: 171 total cpu time spent up to now is 35.1 secs Computing kpt #: 172 total cpu time spent up to now is 35.3 secs Computing kpt #: 173 total cpu time spent up to now is 35.5 secs Computing kpt #: 174 total cpu time spent up to now is 35.7 secs Computing kpt #: 175 total cpu time spent up to now is 35.9 secs Computing kpt #: 176 total cpu time spent up to now is 36.1 secs Computing kpt #: 177 total cpu time spent up to now is 36.3 secs Computing kpt #: 178 total cpu time spent up to now is 36.5 secs Computing kpt #: 179 total cpu time spent up to now is 36.7 secs Computing kpt #: 180 total cpu time spent up to now is 36.9 secs Computing kpt #: 181 total cpu time spent up to now is 37.1 secs Computing kpt #: 182 total cpu time spent up to now is 37.2 secs Computing kpt #: 183 total cpu time spent up to now is 37.4 secs Computing kpt #: 184 total cpu time spent up to now is 37.6 secs Computing kpt #: 185 total cpu time spent up to now is 37.8 secs Computing kpt #: 186 total cpu time spent up to now is 38.0 secs Computing kpt #: 187 total cpu time spent up to now is 38.2 secs Computing kpt #: 188 total cpu time spent up to now is 38.4 secs Computing kpt #: 189 total cpu time spent up to now is 38.6 secs Computing kpt #: 190 total cpu time spent up to now is 38.7 secs Computing kpt #: 191 total cpu time spent up to now is 38.9 secs Computing kpt #: 192 total cpu time spent up to now is 39.1 secs Computing kpt #: 193 total cpu time spent up to now is 39.3 secs Computing kpt #: 194 total cpu time spent up to now is 39.5 secs Computing kpt #: 195 total cpu time spent up to now is 39.7 secs Computing kpt #: 196 total cpu time spent up to now is 39.8 secs Computing kpt #: 197 total cpu time spent up to now is 40.0 secs Computing kpt #: 198 total cpu time spent up to now is 40.2 secs Computing kpt #: 199 total cpu time spent up to now is 40.4 secs Computing kpt #: 200 total cpu time spent up to now is 40.6 secs Computing kpt #: 201 total cpu time spent up to now is 40.7 secs Computing kpt #: 202 total cpu time spent up to now is 40.9 secs Computing kpt #: 203 total cpu time spent up to now is 41.1 secs Computing kpt #: 204 total cpu time spent up to now is 41.3 secs Computing kpt #: 205 total cpu time spent up to now is 41.4 secs Computing kpt #: 206 total cpu time spent up to now is 41.6 secs Computing kpt #: 207 total cpu time spent up to now is 41.8 secs Computing kpt #: 208 total cpu time spent up to now is 42.0 secs Computing kpt #: 209 total cpu time spent up to now is 42.1 secs Computing kpt #: 210 total cpu time spent up to now is 42.3 secs Computing kpt #: 211 total cpu time spent up to now is 42.5 secs Computing kpt #: 212 total cpu time spent up to now is 42.6 secs Computing kpt #: 213 total cpu time spent up to now is 42.8 secs Computing kpt #: 214 total cpu time spent up to now is 43.0 secs Computing kpt #: 215 total cpu time spent up to now is 43.2 secs Computing kpt #: 216 total cpu time spent up to now is 43.3 secs Computing kpt #: 217 total cpu time spent up to now is 43.5 secs Computing kpt #: 218 total cpu time spent up to now is 43.7 secs Computing kpt #: 219 total cpu time spent up to now is 43.9 secs Computing kpt #: 220 total cpu time spent up to now is 44.1 secs Computing kpt #: 221 total cpu time spent up to now is 44.2 secs Computing kpt #: 222 total cpu time spent up to now is 44.4 secs Computing kpt #: 223 total cpu time spent up to now is 44.6 secs Computing kpt #: 224 total cpu time spent up to now is 44.8 secs Computing kpt #: 225 total cpu time spent up to now is 45.0 secs Computing kpt #: 226 total cpu time spent up to now is 45.2 secs Computing kpt #: 227 total cpu time spent up to now is 45.4 secs Computing kpt #: 228 total cpu time spent up to now is 45.6 secs Computing kpt #: 229 total cpu time spent up to now is 45.8 secs Computing kpt #: 230 total cpu time spent up to now is 46.0 secs Computing kpt #: 231 total cpu time spent up to now is 46.2 secs Computing kpt #: 232 total cpu time spent up to now is 46.4 secs Computing kpt #: 233 total cpu time spent up to now is 46.6 secs Computing kpt #: 234 total cpu time spent up to now is 46.9 secs Computing kpt #: 235 total cpu time spent up to now is 47.1 secs Computing kpt #: 236 total cpu time spent up to now is 47.4 secs Computing kpt #: 237 total cpu time spent up to now is 47.7 secs Computing kpt #: 238 total cpu time spent up to now is 47.9 secs Computing kpt #: 239 total cpu time spent up to now is 48.2 secs Computing kpt #: 240 total cpu time spent up to now is 48.5 secs Computing kpt #: 241 total cpu time spent up to now is 48.7 secs Computing kpt #: 242 total cpu time spent up to now is 48.9 secs Computing kpt #: 243 total cpu time spent up to now is 49.1 secs Computing kpt #: 244 total cpu time spent up to now is 49.4 secs Computing kpt #: 245 total cpu time spent up to now is 49.6 secs Computing kpt #: 246 total cpu time spent up to now is 49.8 secs Computing kpt #: 247 total cpu time spent up to now is 50.0 secs Computing kpt #: 248 total cpu time spent up to now is 50.2 secs Computing kpt #: 249 total cpu time spent up to now is 50.4 secs Computing kpt #: 250 total cpu time spent up to now is 50.6 secs Computing kpt #: 251 total cpu time spent up to now is 50.8 secs Computing kpt #: 252 total cpu time spent up to now is 51.0 secs Computing kpt #: 253 total cpu time spent up to now is 51.2 secs Computing kpt #: 254 total cpu time spent up to now is 51.4 secs Computing kpt #: 255 total cpu time spent up to now is 51.5 secs Computing kpt #: 256 total cpu time spent up to now is 51.7 secs Computing kpt #: 257 total cpu time spent up to now is 51.9 secs Computing kpt #: 258 total cpu time spent up to now is 52.1 secs Computing kpt #: 259 total cpu time spent up to now is 52.3 secs Computing kpt #: 260 total cpu time spent up to now is 52.5 secs Computing kpt #: 261 total cpu time spent up to now is 52.7 secs Computing kpt #: 262 total cpu time spent up to now is 52.8 secs Computing kpt #: 263 total cpu time spent up to now is 53.0 secs Computing kpt #: 264 total cpu time spent up to now is 53.2 secs Computing kpt #: 265 total cpu time spent up to now is 53.4 secs Computing kpt #: 266 total cpu time spent up to now is 53.6 secs Computing kpt #: 267 total cpu time spent up to now is 53.8 secs Computing kpt #: 268 total cpu time spent up to now is 54.0 secs Computing kpt #: 269 total cpu time spent up to now is 54.2 secs Computing kpt #: 270 total cpu time spent up to now is 54.3 secs Computing kpt #: 271 total cpu time spent up to now is 54.5 secs Computing kpt #: 272 total cpu time spent up to now is 54.7 secs Computing kpt #: 273 total cpu time spent up to now is 54.9 secs Computing kpt #: 274 total cpu time spent up to now is 55.1 secs Computing kpt #: 275 total cpu time spent up to now is 55.3 secs Computing kpt #: 276 total cpu time spent up to now is 55.5 secs Computing kpt #: 277 total cpu time spent up to now is 55.7 secs Computing kpt #: 278 total cpu time spent up to now is 55.8 secs Computing kpt #: 279 total cpu time spent up to now is 56.0 secs Computing kpt #: 280 total cpu time spent up to now is 56.2 secs Computing kpt #: 281 total cpu time spent up to now is 56.4 secs Computing kpt #: 282 total cpu time spent up to now is 56.6 secs Computing kpt #: 283 total cpu time spent up to now is 56.8 secs Computing kpt #: 284 total cpu time spent up to now is 57.0 secs Computing kpt #: 285 total cpu time spent up to now is 57.2 secs Computing kpt #: 286 total cpu time spent up to now is 57.4 secs Computing kpt #: 287 total cpu time spent up to now is 57.6 secs Computing kpt #: 288 total cpu time spent up to now is 57.8 secs Computing kpt #: 289 total cpu time spent up to now is 58.0 secs Computing kpt #: 290 total cpu time spent up to now is 58.2 secs Computing kpt #: 291 total cpu time spent up to now is 58.4 secs Computing kpt #: 292 total cpu time spent up to now is 58.5 secs Computing kpt #: 293 total cpu time spent up to now is 58.7 secs Computing kpt #: 294 total cpu time spent up to now is 58.9 secs Computing kpt #: 295 total cpu time spent up to now is 59.1 secs Computing kpt #: 296 total cpu time spent up to now is 59.3 secs Computing kpt #: 297 total cpu time spent up to now is 59.4 secs Computing kpt #: 298 total cpu time spent up to now is 59.6 secs Computing kpt #: 299 total cpu time spent up to now is 59.8 secs Computing kpt #: 300 total cpu time spent up to now is 60.0 secs Computing kpt #: 301 total cpu time spent up to now is 60.2 secs Computing kpt #: 302 total cpu time spent up to now is 60.3 secs Computing kpt #: 303 total cpu time spent up to now is 60.5 secs Computing kpt #: 304 total cpu time spent up to now is 60.7 secs Computing kpt #: 305 total cpu time spent up to now is 60.9 secs Computing kpt #: 306 total cpu time spent up to now is 61.1 secs Computing kpt #: 307 total cpu time spent up to now is 61.2 secs Computing kpt #: 308 total cpu time spent up to now is 61.4 secs Computing kpt #: 309 total cpu time spent up to now is 61.6 secs Computing kpt #: 310 total cpu time spent up to now is 61.8 secs Computing kpt #: 311 total cpu time spent up to now is 61.9 secs Computing kpt #: 312 total cpu time spent up to now is 62.1 secs Computing kpt #: 313 total cpu time spent up to now is 62.3 secs Computing kpt #: 314 total cpu time spent up to now is 62.5 secs Computing kpt #: 315 total cpu time spent up to now is 62.7 secs Computing kpt #: 316 total cpu time spent up to now is 62.9 secs Computing kpt #: 317 total cpu time spent up to now is 63.1 secs Computing kpt #: 318 total cpu time spent up to now is 63.3 secs Computing kpt #: 319 total cpu time spent up to now is 63.5 secs Computing kpt #: 320 total cpu time spent up to now is 63.7 secs Computing kpt #: 321 total cpu time spent up to now is 63.9 secs Computing kpt #: 322 total cpu time spent up to now is 64.1 secs Computing kpt #: 323 total cpu time spent up to now is 64.3 secs Computing kpt #: 324 total cpu time spent up to now is 64.6 secs Computing kpt #: 325 total cpu time spent up to now is 64.7 secs Computing kpt #: 326 total cpu time spent up to now is 64.9 secs Computing kpt #: 327 total cpu time spent up to now is 65.1 secs Computing kpt #: 328 total cpu time spent up to now is 65.3 secs Computing kpt #: 329 total cpu time spent up to now is 65.5 secs Computing kpt #: 330 total cpu time spent up to now is 65.7 secs Computing kpt #: 331 total cpu time spent up to now is 65.8 secs Computing kpt #: 332 total cpu time spent up to now is 66.0 secs Computing kpt #: 333 total cpu time spent up to now is 66.2 secs Computing kpt #: 334 total cpu time spent up to now is 66.4 secs Computing kpt #: 335 total cpu time spent up to now is 66.5 secs Computing kpt #: 336 total cpu time spent up to now is 66.7 secs Computing kpt #: 337 total cpu time spent up to now is 66.9 secs Computing kpt #: 338 total cpu time spent up to now is 67.1 secs Computing kpt #: 339 total cpu time spent up to now is 67.3 secs Computing kpt #: 340 total cpu time spent up to now is 67.5 secs Computing kpt #: 341 total cpu time spent up to now is 67.7 secs Computing kpt #: 342 total cpu time spent up to now is 67.9 secs Computing kpt #: 343 total cpu time spent up to now is 68.1 secs Computing kpt #: 344 total cpu time spent up to now is 68.2 secs Computing kpt #: 345 total cpu time spent up to now is 68.4 secs Computing kpt #: 346 total cpu time spent up to now is 68.6 secs Computing kpt #: 347 total cpu time spent up to now is 68.8 secs Computing kpt #: 348 total cpu time spent up to now is 69.0 secs Computing kpt #: 349 total cpu time spent up to now is 69.3 secs Computing kpt #: 350 total cpu time spent up to now is 69.5 secs Computing kpt #: 351 total cpu time spent up to now is 69.7 secs Computing kpt #: 352 total cpu time spent up to now is 69.9 secs Computing kpt #: 353 total cpu time spent up to now is 70.1 secs Computing kpt #: 354 total cpu time spent up to now is 70.4 secs Computing kpt #: 355 total cpu time spent up to now is 70.6 secs Computing kpt #: 356 total cpu time spent up to now is 70.9 secs Computing kpt #: 357 total cpu time spent up to now is 71.1 secs ethr = 3.13E-08, avg # of iterations = 13.3 total cpu time spent up to now is 71.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2415 PWs) bands (ev): -4.2089 -4.2089 -0.9336 -0.9336 3.1599 3.1599 4.3502 4.3502 4.3508 4.3508 4.6637 4.6637 5.2797 5.2797 5.3195 5.3195 5.6150 5.6150 5.7981 5.7981 6.2157 6.2157 6.3227 6.3227 7.4515 7.4515 8.5055 8.5055 8.7406 8.7406 9.8696 9.8696 9.9596 9.9596 11.3056 11.3056 11.3744 11.3744 11.5419 11.5419 k = 0.0109 0.0063-0.0000 ( 2406 PWs) bands (ev): -4.2076 -4.2076 -0.9338 -0.9338 3.1613 3.1613 4.3507 4.3507 4.3514 4.3514 4.6635 4.6635 5.2794 5.2794 5.3192 5.3192 5.6148 5.6148 5.7979 5.7979 6.2157 6.2157 6.3226 6.3226 7.4512 7.4512 8.4949 8.4949 8.7278 8.7278 9.8699 9.8699 9.9581 9.9581 11.3040 11.3041 11.3888 11.3888 11.5552 11.5552 k = 0.0217 0.0126-0.0000 ( 2406 PWs) bands (ev): -4.2040 -4.2040 -0.9343 -0.9343 3.1656 3.1656 4.3515 4.3515 4.3531 4.3531 4.6625 4.6625 5.2781 5.2781 5.3178 5.3178 5.6143 5.6143 5.7975 5.7975 6.2156 6.2156 6.3225 6.3225 7.4503 7.4503 8.4622 8.4622 8.6923 8.6923 9.8658 9.8658 9.9582 9.9582 11.2997 11.2997 11.4307 11.4307 11.5946 11.5946 k = 0.0326 0.0188-0.0000 ( 2408 PWs) bands (ev): -4.1979 -4.1979 -0.9352 -0.9352 3.1727 3.1727 4.3528 4.3528 4.3561 4.3561 4.6608 4.6608 5.2760 5.2760 5.3156 5.3156 5.6135 5.6135 5.7967 5.7967 6.2154 6.2154 6.3222 6.3222 7.4488 7.4488 8.4057 8.4057 8.6409 8.6409 9.8464 9.8464 9.9699 9.9699 11.2927 11.2927 11.4961 11.4961 11.6590 11.6590 k = 0.0435 0.0251-0.0000 ( 2412 PWs) bands (ev): -4.1893 -4.1893 -0.9364 -0.9364 3.1826 3.1826 4.3546 4.3546 4.3604 4.3604 4.6584 4.6584 5.2729 5.2729 5.3127 5.3127 5.6122 5.6122 5.7957 5.7957 6.2151 6.2151 6.3219 6.3219 7.4467 7.4467 8.3245 8.3245 8.5815 8.5815 9.8090 9.8090 9.9952 9.9952 11.2835 11.2835 11.5789 11.5789 11.7480 11.7480 k = 0.0543 0.0314-0.0000 ( 2404 PWs) bands (ev): -4.1783 -4.1783 -0.9380 -0.9380 3.1954 3.1954 4.3569 4.3569 4.3659 4.3659 4.6552 4.6552 5.2686 5.2686 5.3092 5.3092 5.6106 5.6106 5.7947 5.7947 6.2148 6.2148 6.3214 6.3214 7.4441 7.4441 8.2208 8.2208 8.5187 8.5187 9.7575 9.7575 10.0302 10.0302 11.2718 11.2718 11.6726 11.6726 11.8603 11.8603 k = 0.0652 0.0377-0.0000 ( 2400 PWs) bands (ev): -4.1650 -4.1650 -0.9400 -0.9400 3.2110 3.2110 4.3597 4.3597 4.3726 4.3726 4.6512 4.6512 5.2629 5.2629 5.3054 5.3054 5.6085 5.6085 5.7934 5.7934 6.2145 6.2145 6.3211 6.3211 7.4408 7.4408 8.0997 8.0997 8.4541 8.4541 9.6958 9.6958 10.0714 10.0714 11.2576 11.2576 11.7727 11.7727 11.9932 11.9932 k = 0.0761 0.0439-0.0000 ( 2416 PWs) bands (ev): -4.1492 -4.1492 -0.9425 -0.9425 3.2294 3.2294 4.3628 4.3628 4.3803 4.3803 4.6459 4.6459 5.2553 5.2553 5.3013 5.3013 5.6058 5.6058 5.7922 5.7922 6.2140 6.2140 6.3204 6.3204 7.4369 7.4369 7.9664 7.9664 8.3876 8.3876 9.6265 9.6265 10.1166 10.1166 11.2407 11.2407 11.8772 11.8772 12.1418 12.1418 k = 0.0870 0.0502-0.0000 ( 2414 PWs) bands (ev): -4.1310 -4.1310 -0.9453 -0.9453 3.2506 3.2506 4.3666 4.3666 4.3892 4.3892 4.6399 4.6399 5.2461 5.2461 5.2974 5.2974 5.6026 5.6026 5.7910 5.7910 6.2134 6.2134 6.3197 6.3197 7.4323 7.4323 7.8255 7.8255 8.3190 8.3190 9.5515 9.5515 10.1643 10.1643 11.2208 11.2208 11.9850 11.9850 12.3008 12.3008 k = 0.0978 0.0565-0.0000 ( 2414 PWs) bands (ev): -4.1104 -4.1104 -0.9487 -0.9487 3.2746 3.2746 4.3707 4.3707 4.3992 4.3992 4.6327 4.6327 5.2349 5.2349 5.2936 5.2936 5.5987 5.5987 5.7901 5.7901 6.2127 6.2127 6.3189 6.3189 7.4270 7.4270 7.6806 7.6806 8.2483 8.2483 9.4722 9.4722 10.2135 10.2135 11.1977 11.1977 12.0956 12.0956 12.4649 12.4649 k = 0.1087 0.0628-0.0000 ( 2418 PWs) bands (ev): -4.0875 -4.0875 -0.9525 -0.9525 3.3014 3.3014 4.3752 4.3752 4.4100 4.4100 4.6241 4.6241 5.2217 5.2217 5.2901 5.2901 5.5942 5.5942 5.7893 5.7893 6.2119 6.2119 6.3180 6.3180 7.4206 7.4206 7.5347 7.5347 8.1759 8.1759 9.3899 9.3899 10.2633 10.2633 11.1712 11.1712 12.2082 12.2082 12.6286 12.6286 k = 0.1196 0.0690-0.0000 ( 2418 PWs) bands (ev): -4.0622 -4.0622 -0.9570 -0.9570 3.3309 3.3309 4.3801 4.3801 4.4216 4.4216 4.6142 4.6142 5.2066 5.2066 5.2868 5.2868 5.5889 5.5889 5.7889 5.7889 6.2110 6.2110 6.3170 6.3170 7.3832 7.3832 7.4199 7.4199 8.1021 8.1021 9.3052 9.3052 10.3130 10.3130 11.1410 11.1410 12.3218 12.3218 12.7863 12.7863 k = 0.1304 0.0753-0.0000 ( 2416 PWs) bands (ev): -4.0346 -4.0346 -0.9620 -0.9620 3.3631 3.3631 4.3854 4.3854 4.4336 4.4336 4.6028 4.6028 5.1896 5.1896 5.2837 5.2837 5.5828 5.5828 5.7889 5.7889 6.2100 6.2100 6.3160 6.3160 7.2435 7.2435 7.4092 7.4092 8.0271 8.0271 9.2188 9.2188 10.3620 10.3620 11.1070 11.1070 12.4353 12.4353 12.9314 12.9314 k = 0.1413 0.0816-0.0000 ( 2412 PWs) bands (ev): -4.0047 -4.0047 -0.9677 -0.9677 3.3980 3.3980 4.3911 4.3911 4.4450 4.4450 4.5903 4.5903 5.1709 5.1709 5.2810 5.2810 5.5761 5.5761 5.7894 5.7894 6.2088 6.2088 6.3149 6.3149 7.1046 7.1046 7.4009 7.4009 7.9513 7.9513 9.1312 9.1312 10.4098 10.4098 11.0691 11.0691 12.5473 12.5473 13.0571 13.0571 k = 0.1522 0.0879-0.0000 ( 2416 PWs) bands (ev): -3.9726 -3.9726 -0.9740 -0.9740 3.4355 3.4355 4.3970 4.3970 4.4542 4.4542 4.5777 4.5777 5.1506 5.1506 5.2785 5.2785 5.5685 5.5685 5.7903 5.7903 6.2073 6.2073 6.3136 6.3136 6.9709 6.9709 7.3921 7.3921 7.8749 7.8749 9.0427 9.0427 10.4560 10.4560 11.0271 11.0271 12.6558 12.6558 13.1577 13.1577 k = 0.1630 0.0941-0.0000 ( 2416 PWs) bands (ev): -3.9382 -3.9382 -0.9812 -0.9812 3.4756 3.4756 4.4032 4.4032 4.4579 4.4579 4.5679 4.5679 5.1290 5.1290 5.2763 5.2763 5.5602 5.5602 5.7917 5.7917 6.2055 6.2055 6.3121 6.3121 6.8439 6.8439 7.3825 7.3825 7.7983 7.7983 8.9536 8.9536 10.5000 10.5000 10.9811 10.9811 12.7580 12.7580 13.2312 13.2312 k = 0.1739 0.1004-0.0000 ( 2424 PWs) bands (ev): -3.9016 -3.9016 -0.9891 -0.9891 3.5183 3.5183 4.4095 4.4095 4.4506 4.4506 4.5653 4.5653 5.1064 5.1064 5.2746 5.2746 5.5513 5.5513 5.7936 5.7936 6.2032 6.2032 6.3105 6.3105 6.7249 6.7249 7.3719 7.3719 7.7217 7.7217 8.8640 8.8640 10.5412 10.5412 10.9315 10.9315 12.8493 12.8493 13.2816 13.2816 k = 0.1848 0.1067-0.0000 ( 2436 PWs) bands (ev): -3.8629 -3.8629 -0.9980 -0.9980 3.5635 3.5635 4.4157 4.4157 4.4297 4.4297 4.5721 4.5721 5.0837 5.0837 5.2733 5.2733 5.5418 5.5418 5.7959 5.7959 6.2001 6.2001 6.3083 6.3083 6.6152 6.6152 7.3603 7.3603 7.6453 7.6453 8.7741 8.7741 10.5784 10.5784 10.8795 10.8795 12.9230 12.9230 13.3189 13.3189 k = 0.1957 0.1130-0.0000 ( 2432 PWs) bands (ev): -3.8221 -3.8221 -1.0078 -1.0078 3.6111 3.6111 4.3950 4.3950 4.4234 4.4234 4.5862 4.5862 5.0613 5.0613 5.2726 5.2726 5.5319 5.5319 5.7987 5.7987 6.1959 6.1959 6.3056 6.3056 6.5162 6.5162 7.3475 7.3475 7.5694 7.5694 8.6840 8.6840 10.6085 10.6085 10.8278 10.8278 12.9704 12.9704 13.3564 13.3564 k = 0.2065 0.1192-0.0000 ( 2432 PWs) bands (ev): -3.7792 -3.7792 -1.0186 -1.0186 3.6611 3.6611 4.3509 4.3509 4.4301 4.4301 4.6046 4.6046 5.0401 5.0401 5.2726 5.2726 5.5216 5.5216 5.8020 5.8020 6.1890 6.1890 6.3009 6.3009 6.4308 6.4308 7.3330 7.3330 7.4945 7.4945 8.5939 8.5939 10.6227 10.6227 10.7854 10.7854 12.9869 12.9869 13.4033 13.4033 k = 0.2174 0.1255-0.0000 ( 2438 PWs) bands (ev): -3.7343 -3.7343 -1.0306 -1.0306 3.7133 3.7133 4.2975 4.2975 4.4370 4.4370 4.6257 4.6257 5.0206 5.0206 5.2733 5.2733 5.5111 5.5111 5.8056 5.8056 6.1770 6.1770 6.2909 6.2909 6.3654 6.3654 7.3160 7.3160 7.4215 7.4215 8.5036 8.5036 10.6039 10.6039 10.7694 10.7694 12.9760 12.9760 13.4593 13.4593 k = 0.2283 0.1318-0.0000 ( 2434 PWs) bands (ev): -3.6874 -3.6874 -1.0437 -1.0437 3.7676 3.7676 4.2359 4.2359 4.4440 4.4440 4.6484 4.6484 5.0037 5.0037 5.2748 5.2748 5.5005 5.5005 5.8097 5.8097 6.1543 6.1543 6.2694 6.2694 6.3309 6.3309 7.2926 7.2926 7.3544 7.3544 8.4135 8.4135 10.5519 10.5519 10.7806 10.7806 12.9461 12.9461 13.5180 13.5180 k = 0.2391 0.1381-0.0000 ( 2430 PWs) bands (ev): -3.6387 -3.6387 -1.0581 -1.0581 3.8238 3.8238 4.1671 4.1671 4.4509 4.4509 4.6720 4.6720 4.9900 4.9900 5.2773 5.2773 5.4900 5.4900 5.8140 5.8140 6.1182 6.1182 6.2475 6.2475 6.3191 6.3191 7.2486 7.2486 7.3071 7.3071 8.3234 8.3234 10.4829 10.4829 10.8029 10.8029 12.9045 12.9045 13.5735 13.5735 k = 0.2500 0.1443-0.0000 ( 2430 PWs) bands (ev): -3.5881 -3.5881 -1.0739 -1.0739 3.8811 3.8811 4.0926 4.0926 4.4578 4.4578 4.6959 4.6959 4.9799 4.9799 5.2807 5.2807 5.4797 5.4797 5.8185 5.8185 6.0745 6.0745 6.2345 6.2345 6.3142 6.3142 7.1840 7.1840 7.2798 7.2798 8.2335 8.2335 10.4056 10.4056 10.8281 10.8281 12.8561 12.8561 13.6218 13.6218 k = 0.2609 0.1506-0.0000 ( 2438 PWs) bands (ev): -3.5358 -3.5358 -1.0911 -1.0911 3.9347 3.9347 4.0184 4.0184 4.4644 4.4644 4.7191 4.7191 4.9741 4.9741 5.2853 5.2853 5.4695 5.4695 5.8231 5.8231 6.0306 6.0306 6.2271 6.2271 6.3112 6.3112 7.1145 7.1145 7.2566 7.2566 8.1438 8.1438 10.3233 10.3233 10.8536 10.8536 12.8041 12.8041 13.6606 13.6606 k = 0.2717 0.1569-0.0000 ( 2438 PWs) bands (ev): -3.4818 -3.4818 -1.1098 -1.1098 3.9135 3.9135 4.0165 4.0165 4.4710 4.4710 4.7407 4.7407 4.9735 4.9735 5.2910 5.2910 5.4602 5.4602 5.8279 5.8279 5.9898 5.9898 6.2225 6.2225 6.3091 6.3091 7.0444 7.0444 7.2332 7.2332 8.0545 8.0545 10.2378 10.2378 10.8782 10.8782 12.7505 12.7505 13.6892 13.6892 k = 0.2826 0.1632-0.0000 ( 2442 PWs) bands (ev): -3.4262 -3.4262 -1.1301 -1.1301 3.8302 3.8302 4.0753 4.0753 4.4773 4.4773 4.7596 4.7596 4.9788 4.9788 5.2981 5.2981 5.4516 5.4516 5.8328 5.8328 5.9532 5.9532 6.2193 6.2193 6.3072 6.3072 6.9749 6.9749 7.2083 7.2083 7.9655 7.9655 10.1501 10.1501 10.9015 10.9015 12.6966 12.6966 13.7074 13.7074 k = 0.2935 0.1694-0.0000 ( 2446 PWs) bands (ev): -3.3691 -3.3691 -1.1521 -1.1521 3.7413 3.7413 4.1393 4.1393 4.4833 4.4833 4.7748 4.7748 4.9908 4.9908 5.3064 5.3064 5.4440 5.4440 5.8377 5.8377 5.9207 5.9207 6.2169 6.2169 6.3056 6.3056 6.9063 6.9063 7.1815 7.1815 7.8770 7.8770 10.0612 10.0612 10.9235 10.9235 12.6434 12.6434 13.7162 13.7162 k = 0.3043 0.1757-0.0000 ( 2452 PWs) bands (ev): -3.3107 -3.3107 -1.1758 -1.1758 3.6511 3.6511 4.2049 4.2049 4.4890 4.4890 4.7861 4.7861 5.0096 5.0096 5.3163 5.3163 5.4375 5.4375 5.8426 5.8426 5.8923 5.8923 6.2150 6.2150 6.3042 6.3042 6.8388 6.8388 7.1523 7.1523 7.7890 7.7890 9.9718 9.9718 10.9441 10.9441 12.5916 12.5916 13.7165 13.7165 k = 0.3152 0.1820-0.0000 ( 2452 PWs) bands (ev): -3.2510 -3.2510 -1.2013 -1.2013 3.5611 3.5611 4.2714 4.2714 4.4945 4.4945 4.7936 4.7936 5.0348 5.0348 5.3276 5.3276 5.4326 5.4326 5.8470 5.8470 5.8679 5.8679 6.2135 6.2135 6.3027 6.3027 6.7726 6.7726 7.1206 7.1206 7.7019 7.7019 9.8829 9.8829 10.9631 10.9631 12.5415 12.5415 13.7098 13.7098 k = 0.3261 0.1883-0.0000 ( 2450 PWs) bands (ev): -3.1902 -3.1902 -1.2287 -1.2287 3.4723 3.4723 4.3381 4.3381 4.5000 4.5000 4.7981 4.7981 5.0652 5.0652 5.3406 5.3406 5.4296 5.4296 5.8430 5.8430 5.8551 5.8551 6.2122 6.2122 6.3013 6.3013 6.7077 6.7077 7.0862 7.0862 7.6155 7.6155 9.7951 9.7951 10.9808 10.9808 12.4936 12.4936 13.6974 13.6974 k = 0.3370 0.1945-0.0000 ( 2450 PWs) bands (ev): -3.1285 -3.1285 -1.2580 -1.2580 3.3856 3.3856 4.4039 4.4039 4.5058 4.5058 4.8006 4.8006 5.0998 5.0998 5.3552 5.3552 5.4287 5.4287 5.8254 5.8254 5.8585 5.8585 6.2111 6.2111 6.2999 6.2999 6.6443 6.6443 7.0487 7.0487 7.5302 7.5302 9.7093 9.7093 10.9971 10.9971 12.4482 12.4482 13.6807 13.6807 k = 0.3478 0.2008-0.0000 ( 2442 PWs) bands (ev): -3.0659 -3.0659 -1.2892 -1.2892 3.3017 3.3017 4.4653 4.4653 4.5150 4.5150 4.8018 4.8018 5.1377 5.1377 5.3717 5.3717 5.4306 5.4306 5.8091 5.8091 5.8631 5.8631 6.2102 6.2102 6.2981 6.2981 6.5825 6.5825 7.0080 7.0080 7.4462 7.4462 9.6261 9.6261 11.0120 11.0120 12.4053 12.4053 13.6609 13.6609 k = 0.3587 0.2071-0.0000 ( 2450 PWs) bands (ev): -3.0028 -3.0028 -1.3223 -1.3223 3.2213 3.2213 4.5006 4.5006 4.5484 4.5484 4.8021 4.8021 5.1779 5.1779 5.3899 5.3899 5.4356 5.4356 5.7949 5.7949 5.8674 5.8674 6.2092 6.2092 6.2960 6.2960 6.5227 6.5227 6.9638 6.9638 7.3635 7.3635 9.5462 9.5462 11.0256 11.0256 12.3652 12.3652 13.6391 13.6391 k = 0.3696 0.2134-0.0000 ( 2450 PWs) bands (ev): -2.9393 -2.9393 -1.3572 -1.3572 3.1449 3.1449 4.5092 4.5092 4.6056 4.6056 4.8020 4.8020 5.2200 5.2200 5.4100 5.4100 5.4445 5.4445 5.7827 5.7827 5.8718 5.8718 6.2084 6.2084 6.2931 6.2931 6.4652 6.4652 6.9162 6.9162 7.2826 7.2826 9.4704 9.4704 11.0380 11.0380 12.3280 12.3280 13.6161 13.6161 k = 0.3804 0.2196-0.0000 ( 2450 PWs) bands (ev): -2.8756 -2.8756 -1.3939 -1.3939 3.0731 3.0731 4.5135 4.5135 4.6633 4.6633 4.8018 4.8018 5.2632 5.2632 5.4319 5.4319 5.4582 5.4582 5.7725 5.7725 5.8760 5.8760 6.2077 6.2077 6.2883 6.2883 6.4113 6.4113 6.8649 6.8649 7.2037 7.2037 9.3990 9.3990 11.0492 11.0492 12.2937 12.2937 13.5927 13.5927 k = 0.3913 0.2259-0.0000 ( 2454 PWs) bands (ev): -2.8122 -2.8122 -1.4322 -1.4322 3.0062 3.0062 4.5166 4.5166 4.7171 4.7171 4.8020 4.8020 5.3069 5.3069 5.4547 5.4547 5.4784 5.4784 5.7640 5.7640 5.8799 5.8799 6.2070 6.2070 6.2785 6.2785 6.3641 6.3641 6.8100 6.8100 7.1272 7.1272 9.3327 9.3327 11.0592 11.0592 12.2623 12.2623 13.5696 13.5696 k = 0.4022 0.2322-0.0000 ( 2454 PWs) bands (ev): -2.7493 -2.7493 -1.4718 -1.4718 2.9447 2.9447 4.5191 4.5191 4.7635 4.7635 4.8045 4.8045 5.3504 5.3504 5.4775 5.4775 5.5067 5.5067 5.7572 5.7572 5.8837 5.8837 6.2064 6.2064 6.2561 6.2561 6.3314 6.3314 6.7516 6.7516 7.0536 7.0536 9.2718 9.2718 11.0681 11.0681 12.2339 12.2339 13.5474 13.5474 k = 0.4130 0.2385-0.0000 ( 2446 PWs) bands (ev): -2.6875 -2.6875 -1.5125 -1.5125 2.8889 2.8889 4.5212 4.5212 4.7892 4.7892 4.8219 4.8219 5.3929 5.3929 5.5008 5.5008 5.5430 5.5430 5.7524 5.7524 5.8873 5.8873 6.2059 6.2059 6.2185 6.2185 6.3161 6.3161 6.6898 6.6898 6.9834 6.9834 9.2168 9.2168 11.0760 11.0760 12.2086 12.2086 13.5265 13.5265 k = 0.4239 0.2447-0.0000 ( 2438 PWs) bands (ev): -2.6273 -2.6273 -1.5538 -1.5538 2.8391 2.8391 4.5228 4.5228 4.7934 4.7934 4.8543 4.8543 5.4336 5.4336 5.5254 5.5254 5.5862 5.5862 5.7495 5.7495 5.8908 5.8908 6.1745 6.1745 6.2054 6.2054 6.3094 6.3094 6.6249 6.6249 6.9172 6.9172 9.1679 9.1679 11.0829 11.0829 12.1862 12.1862 13.5073 13.5073 k = 0.4348 0.2510-0.0000 ( 2438 PWs) bands (ev): -2.5695 -2.5695 -1.5950 -1.5950 2.7954 2.7954 4.5242 4.5242 4.7939 4.7939 4.8840 4.8840 5.4715 5.4715 5.5514 5.5514 5.6345 5.6345 5.7493 5.7493 5.8943 5.8943 6.1301 6.1301 6.2048 6.2048 6.3058 6.3058 6.5573 6.5573 6.8559 6.8559 9.1252 9.1252 11.0888 11.0888 12.1668 12.1668 13.4901 13.4901 k = 0.4457 0.2573-0.0000 ( 2446 PWs) bands (ev): -2.5151 -2.5151 -1.6351 -1.6351 2.7581 2.7581 4.5253 4.5253 4.7937 4.7937 4.9081 4.9081 5.5054 5.5054 5.5785 5.5785 5.6838 5.6838 5.7543 5.7543 5.8982 5.8982 6.0880 6.0880 6.2042 6.2042 6.3034 6.3034 6.4875 6.4875 6.8004 6.8004 9.0889 9.0889 11.0937 11.0937 12.1505 12.1505 13.4752 13.4752 k = 0.4565 0.2636-0.0000 ( 2442 PWs) bands (ev): -2.4656 -2.4656 -1.6729 -1.6729 2.7273 2.7273 4.5261 4.5261 4.7934 4.7934 4.9267 4.9267 5.5342 5.5342 5.6064 5.6064 5.7204 5.7204 5.7752 5.7752 5.9032 5.9032 6.0501 6.0501 6.2035 6.2035 6.3015 6.3015 6.4167 6.4167 6.7521 6.7521 9.0592 9.0592 11.0977 11.0977 12.1371 12.1371 13.4627 13.4627 k = 0.4674 0.2698-0.0000 ( 2442 PWs) bands (ev): -2.4228 -2.4228 -1.7065 -1.7065 2.7033 2.7033 4.5268 4.5268 4.7932 4.7932 4.9405 4.9405 5.5567 5.5567 5.6339 5.6339 5.7340 5.7340 5.8165 5.8165 5.9107 5.9107 6.0203 6.0203 6.2024 6.2024 6.2993 6.2993 6.3466 6.3466 6.7123 6.7123 9.0361 9.0361 11.1008 11.1008 12.1267 12.1267 13.4528 13.4528 k = 0.4783 0.2761-0.0000 ( 2438 PWs) bands (ev): -2.3891 -2.3891 -1.7335 -1.7335 2.6861 2.6861 4.5272 4.5272 4.7929 4.7929 4.9499 4.9499 5.5725 5.5725 5.6586 5.6586 5.7385 5.7385 5.8527 5.8527 5.9201 5.9201 6.0090 6.0090 6.2000 6.2000 6.2748 6.2748 6.3027 6.3027 6.6824 6.6824 9.0196 9.0196 11.1030 11.1030 12.1193 12.1193 13.4457 13.4457 k = 0.4891 0.2824-0.0000 ( 2442 PWs) bands (ev): -2.3674 -2.3674 -1.7513 -1.7513 2.6757 2.6757 4.5275 4.5275 4.7928 4.7928 4.9553 4.9553 5.5818 5.5818 5.6772 5.6772 5.7396 5.7396 5.8715 5.8715 5.9213 5.9213 6.0285 6.0285 6.1884 6.1884 6.2261 6.2261 6.3001 6.3001 6.6639 6.6639 9.0097 9.0097 11.1043 11.1043 12.1149 12.1149 13.4414 13.4414 k = 0.5000 0.2887-0.0000 ( 2438 PWs) bands (ev): -2.3598 -2.3598 -1.7576 -1.7576 2.6723 2.6723 4.5276 4.5276 4.7928 4.7928 4.9571 4.9571 5.5850 5.5850 5.6844 5.6844 5.7395 5.7395 5.8770 5.8770 5.9187 5.9187 6.0489 6.0489 6.1686 6.1686 6.2149 6.2149 6.2997 6.2997 6.6576 6.6576 9.0064 9.0064 11.1047 11.1047 12.1134 12.1134 13.4399 13.4399 k = 0.5000 0.2887-0.0000 ( 2438 PWs) bands (ev): -2.3598 -2.3598 -1.7576 -1.7576 2.6723 2.6723 4.5276 4.5276 4.7928 4.7928 4.9571 4.9571 5.5850 5.5850 5.6844 5.6844 5.7395 5.7395 5.8770 5.8770 5.9187 5.9187 6.0489 6.0489 6.1686 6.1686 6.2149 6.2149 6.2997 6.2997 6.6576 6.6576 9.0064 9.0064 11.1047 11.1047 12.1134 12.1134 13.4399 13.4399 k = 0.4938 0.2994-0.0000 ( 2442 PWs) bands (ev): -2.3591 -2.3591 -1.7573 -1.7573 2.6717 2.6717 4.5261 4.5261 4.7910 4.7910 4.9577 4.9577 5.5806 5.5806 5.6876 5.6876 5.7336 5.7336 5.8649 5.8649 5.9263 5.9263 6.0553 6.0553 6.1689 6.1689 6.2150 6.2150 6.3003 6.3003 6.6667 6.6667 9.0048 9.0048 11.0886 11.0886 12.1193 12.1193 13.4580 13.4580 k = 0.4877 0.3101-0.0000 ( 2438 PWs) bands (ev): -2.3569 -2.3569 -1.7565 -1.7565 2.6699 2.6699 4.5218 4.5218 4.7859 4.7859 4.9598 4.9598 5.5680 5.5680 5.6947 5.6947 5.7198 5.7198 5.8419 5.8419 5.9363 5.9363 6.0740 6.0740 6.1700 6.1700 6.2155 6.2155 6.3018 6.3018 6.6930 6.6930 9.0000 9.0000 11.0415 11.0415 12.1371 12.1371 13.5093 13.5093 k = 0.4815 0.3208-0.0000 ( 2438 PWs) bands (ev): -2.3532 -2.3532 -1.7551 -1.7551 2.6668 2.6668 4.5147 4.5147 4.7770 4.7770 4.9633 4.9633 5.5467 5.5467 5.6896 5.6896 5.7160 5.7160 5.8186 5.8186 5.9422 5.9422 6.1020 6.1020 6.1719 6.1719 6.2164 6.2164 6.3037 6.3037 6.7338 6.7338 8.9920 8.9920 10.9675 10.9675 12.1667 12.1667 13.5478 13.5478 k = 0.4753 0.3314-0.0000 ( 2442 PWs) bands (ev): -2.3481 -2.3481 -1.7532 -1.7532 2.6625 2.6625 4.5052 4.5052 4.7643 4.7643 4.9681 4.9681 5.5164 5.5164 5.6720 5.6720 5.7214 5.7214 5.8027 5.8027 5.9451 5.9451 6.1335 6.1335 6.1763 6.1763 6.2187 6.2187 6.3056 6.3056 6.7855 6.7855 8.9807 8.9807 10.8717 10.8717 12.2080 12.2080 13.4102 13.4102 k = 0.4691 0.3421-0.0000 ( 2442 PWs) bands (ev): -2.3416 -2.3416 -1.7508 -1.7508 2.6567 2.6567 4.4934 4.4934 4.7473 4.7473 4.9742 4.9742 5.4784 5.4784 5.6567 5.6567 5.7142 5.7142 5.8047 5.8047 5.9469 5.9469 6.1561 6.1561 6.1889 6.1889 6.2262 6.2262 6.3079 6.3079 6.8449 6.8449 8.9659 8.9659 10.7589 10.7589 12.2609 12.2609 13.2545 13.2545 k = 0.4630 0.3528-0.0000 ( 2438 PWs) bands (ev): -2.3336 -2.3336 -1.7481 -1.7481 2.6496 2.6496 4.4798 4.4798 4.7258 4.7258 4.9817 4.9817 5.4359 5.4359 5.6449 5.6449 5.6944 5.6944 5.8230 5.8230 5.9492 5.9492 6.1637 6.1637 6.2020 6.2020 6.2500 6.2500 6.3115 6.3115 6.9092 6.9092 8.9476 8.9476 10.6337 10.6337 12.3253 12.3253 13.0993 13.0993 k = 0.4568 0.3635-0.0000 ( 2438 PWs) bands (ev): -2.3243 -2.3243 -1.7451 -1.7451 2.6408 2.6408 4.4644 4.4644 4.6995 4.6995 4.9903 4.9903 5.3925 5.3925 5.6349 5.6349 5.6712 5.6712 5.8481 5.8481 5.9534 5.9534 6.1664 6.1664 6.2065 6.2065 6.2824 6.2824 6.3225 6.3225 6.9761 6.9761 8.9255 8.9255 10.4996 10.4996 12.4008 12.4008 12.9472 12.9472 k = 0.4506 0.3742-0.0000 ( 2448 PWs) bands (ev): -2.3135 -2.3135 -1.7419 -1.7419 2.6304 2.6304 4.4476 4.4476 4.6685 4.6685 5.0002 5.0002 5.3511 5.3511 5.6221 5.6221 5.6518 5.6518 5.8732 5.8732 5.9625 5.9625 6.1679 6.1679 6.2080 6.2080 6.2978 6.2978 6.3566 6.3566 7.0442 7.0442 8.8996 8.8996 10.3594 10.3594 12.4870 12.4870 12.7998 12.7998 k = 0.4444 0.3849-0.0000 ( 2454 PWs) bands (ev): -2.3013 -2.3013 -1.7386 -1.7386 2.6183 2.6183 4.4300 4.4300 4.6332 4.6332 5.0112 5.0112 5.3133 5.3133 5.6024 5.6024 5.6413 5.6413 5.8923 5.8923 5.9811 5.9811 6.1691 6.1691 6.2086 6.2086 6.3018 6.3018 6.4053 6.4053 7.1122 7.1122 8.8696 8.8696 10.2153 10.2153 12.5831 12.5831 12.6586 12.6586 k = 0.4383 0.3956-0.0000 ( 2458 PWs) bands (ev): -2.2878 -2.2878 -1.7354 -1.7354 2.6043 2.6043 4.4117 4.4117 4.5943 4.5943 5.0232 5.0232 5.2801 5.2801 5.5789 5.5789 5.6366 5.6366 5.9028 5.9028 6.0112 6.0112 6.1702 6.1702 6.2089 6.2089 6.3033 6.3033 6.4588 6.4588 7.1793 7.1793 8.8354 8.8354 10.0687 10.0687 12.5214 12.5214 12.6915 12.6915 k = 0.4321 0.4063-0.0000 ( 2454 PWs) bands (ev): -2.2730 -2.2730 -1.7325 -1.7325 2.5885 2.5885 4.3930 4.3930 4.5529 4.5529 5.0361 5.0361 5.2519 5.2519 5.5549 5.5549 5.6345 5.6345 5.9072 5.9072 6.0496 6.0496 6.1717 6.1717 6.2090 6.2090 6.3040 6.3040 6.5151 6.5151 7.2450 7.2450 8.7967 8.7967 9.9211 9.9211 12.3926 12.3926 12.8077 12.8077 k = 0.4259 0.4170-0.0000 ( 2450 PWs) bands (ev): -2.2568 -2.2568 -1.7299 -1.7299 2.5708 2.5708 4.3742 4.3742 4.5101 4.5101 5.0496 5.0496 5.2284 5.2284 5.5317 5.5317 5.6337 5.6337 5.9083 5.9083 6.0923 6.0923 6.1740 6.1740 6.2091 6.2091 6.3044 6.3044 6.5737 6.5737 7.3089 7.3089 8.7534 8.7534 9.7735 9.7735 12.2710 12.2710 12.9330 12.9330 k = 0.4198 0.4277-0.0000 ( 2454 PWs) bands (ev): -2.2394 -2.2394 -1.7279 -1.7279 2.5513 2.5513 4.3554 4.3554 4.4673 4.4673 5.0638 5.0638 5.2089 5.2089 5.5095 5.5095 5.6336 5.6336 5.9078 5.9078 6.1349 6.1349 6.1795 6.1795 6.2096 6.2096 6.3045 6.3045 6.6341 6.6341 7.3708 7.3708 8.7054 8.7054 9.6266 9.6266 12.1570 12.1570 13.0666 13.0666 k = 0.4136 0.4384-0.0000 ( 2454 PWs) bands (ev): -2.2208 -2.2208 -1.7267 -1.7267 2.5300 2.5300 4.3369 4.3369 4.4255 4.4255 5.0784 5.0784 5.1933 5.1933 5.4885 5.4885 5.6341 5.6341 5.9063 5.9063 6.1615 6.1615 6.1988 6.1988 6.2144 6.2144 6.3045 6.3045 6.6963 6.6963 7.4305 7.4305 8.6527 8.6527 9.4812 9.4812 12.0511 12.0511 13.2077 13.2077 k = 0.4074 0.4491-0.0000 ( 2450 PWs) bands (ev): -2.2009 -2.2009 -1.7264 -1.7264 2.5073 2.5073 4.3188 4.3188 4.3860 4.3860 5.0931 5.0931 5.1811 5.1811 5.4689 5.4689 5.6351 5.6351 5.9043 5.9043 6.1686 6.1686 6.2062 6.2062 6.2526 6.2526 6.3044 6.3044 6.7603 6.7603 7.4880 7.4880 8.5953 8.5953 9.3379 9.3379 11.9535 11.9535 13.3554 13.3554 k = 0.4012 0.4597-0.0000 ( 2448 PWs) bands (ev): -2.1799 -2.1799 -1.7274 -1.7274 2.4834 2.4834 4.3011 4.3011 4.3493 4.3493 5.1072 5.1072 5.1720 5.1720 5.4508 5.4508 5.6365 5.6365 5.9020 5.9020 6.1715 6.1715 6.2067 6.2067 6.3026 6.3026 6.3047 6.3047 6.8258 6.8258 7.5434 7.5434 8.5332 8.5332 9.1972 9.1972 11.8644 11.8644 13.5084 13.5084 k = 0.3951 0.4704-0.0000 ( 2452 PWs) bands (ev): -2.1577 -2.1577 -1.7299 -1.7299 2.4587 2.4587 4.2839 4.2839 4.3164 4.3164 5.1199 5.1199 5.1663 5.1663 5.4343 5.4343 5.6380 5.6380 5.8994 5.8994 6.1736 6.1736 6.2066 6.2066 6.3041 6.3041 6.3554 6.3554 6.8930 6.8930 7.5966 7.5966 8.4667 8.4667 9.0598 9.0598 11.7838 11.7838 13.6656 13.6656 k = 0.3889 0.4811-0.0000 ( 2452 PWs) bands (ev): -2.1345 -2.1345 -1.7340 -1.7340 2.4335 2.4335 4.2671 4.2671 4.2879 4.2879 5.1292 5.1292 5.1652 5.1652 5.4195 5.4195 5.6397 5.6397 5.8966 5.8966 6.1756 6.1756 6.2063 6.2063 6.3039 6.3039 6.4083 6.4083 6.9619 6.9619 7.6480 7.6480 8.3959 8.3959 8.9262 8.9262 11.7119 11.7119 13.8250 13.8250 k = 0.3827 0.4918-0.0000 ( 2452 PWs) bands (ev): -2.1102 -2.1102 -1.7401 -1.7401 2.4086 2.4086 4.2499 4.2499 4.2647 4.2647 5.1332 5.1332 5.1702 5.1702 5.4066 5.4066 5.6415 5.6415 5.8939 5.8939 6.1775 6.1775 6.2059 6.2059 6.3037 6.3037 6.4607 6.4607 7.0323 7.0323 7.6975 7.6975 8.3213 8.3213 8.7971 8.7971 11.6485 11.6485 13.9847 13.9847 k = 0.3765 0.5025-0.0000 ( 2452 PWs) bands (ev): -2.0849 -2.0849 -1.7484 -1.7484 2.3844 2.3844 4.2323 4.2323 4.2472 4.2472 5.1333 5.1333 5.1791 5.1791 5.3956 5.3956 5.6433 5.6433 5.8912 5.8912 6.1796 6.1796 6.2055 6.2055 6.3035 6.3035 6.5120 6.5120 7.1042 7.1042 7.7453 7.7453 8.2433 8.2433 8.6733 8.6733 11.5935 11.5935 14.1419 14.1419 k = 0.3704 0.5132-0.0000 ( 2448 PWs) bands (ev): -2.0587 -2.0587 -1.7592 -1.7592 2.3615 2.3615 4.2163 4.2163 4.2333 4.2333 5.1320 5.1320 5.1889 5.1889 5.3867 5.3867 5.6452 5.6452 5.8887 5.8887 6.1817 6.1817 6.2051 6.2051 6.3033 6.3033 6.5611 6.5611 7.1776 7.1776 7.7916 7.7916 8.1626 8.1626 8.5556 8.5556 11.5467 11.5467 14.2928 14.2928 k = 0.3642 0.5239-0.0000 ( 2452 PWs) bands (ev): -2.0317 -2.0317 -1.7726 -1.7726 2.3406 2.3406 4.2031 4.2031 4.2216 4.2216 5.1305 5.1305 5.1981 5.1981 5.3800 5.3800 5.6469 5.6469 5.8862 5.8862 6.1840 6.1840 6.2045 6.2045 6.3030 6.3030 6.6070 6.6070 7.2526 7.2526 7.8363 7.8363 8.0800 8.0800 8.4451 8.4451 11.5079 11.5079 14.4330 14.4330 k = 0.3580 0.5346-0.0000 ( 2456 PWs) bands (ev): -2.0038 -2.0038 -1.7888 -1.7888 2.3224 2.3224 4.1932 4.1932 4.2117 4.2117 5.1292 5.1292 5.2056 5.2056 5.3752 5.3752 5.6484 5.6484 5.8841 5.8841 6.1862 6.1862 6.2040 6.2040 6.3028 6.3028 6.6485 6.6485 7.3288 7.3288 7.8785 7.8785 7.9972 7.9972 8.3432 8.3432 11.4768 11.4768 14.5566 14.5566 k = 0.3519 0.5453-0.0000 ( 2464 PWs) bands (ev): -1.9752 -1.9752 -1.8081 -1.8081 2.3073 2.3073 4.1864 4.1864 4.2035 4.2035 5.1282 5.1282 5.2112 5.2112 5.3724 5.3724 5.6497 5.6497 5.8824 5.8824 6.1884 6.1884 6.2033 6.2033 6.3026 6.3026 6.6838 6.6838 7.4065 7.4065 7.8932 7.8932 7.9402 7.9402 8.2514 8.2514 11.4531 11.4531 14.6577 14.6577 k = 0.3457 0.5560-0.0000 ( 2462 PWs) bands (ev): -1.9458 -1.9458 -1.8305 -1.8305 2.2960 2.2960 4.1824 4.1824 4.1972 4.1972 5.1276 5.1276 5.2149 5.2149 5.3713 5.3713 5.6507 5.6507 5.8812 5.8812 6.1904 6.1904 6.2027 6.2027 6.3025 6.3025 6.7113 6.7113 7.4852 7.4852 7.8187 7.8187 7.9717 7.9717 8.1718 8.1718 11.4365 11.4365 14.7310 14.7310 k = 0.3395 0.5667-0.0000 ( 2470 PWs) bands (ev): -1.9159 -1.9159 -1.8562 -1.8562 2.2888 2.2888 4.1806 4.1806 4.1928 4.1928 5.1272 5.1272 5.2169 5.2169 5.3710 5.3710 5.6514 5.6514 5.8804 5.8804 6.1919 6.1919 6.2022 6.2022 6.3024 6.3024 6.7290 6.7290 7.5642 7.5642 7.7363 7.7363 8.0120 8.0120 8.1066 8.1066 11.4268 11.4268 14.7738 14.7738 k = 0.3333 0.5774-0.0000 ( 2478 PWs) bands (ev): -1.8875 -1.8875 -1.8832 -1.8832 2.2864 2.2864 4.1802 4.1802 4.1911 4.1911 5.1271 5.1271 5.2175 5.2175 5.3711 5.3711 5.6515 5.6515 5.8801 5.8801 6.1925 6.1925 6.2019 6.2019 6.3022 6.3022 6.7353 6.7353 7.6256 7.6256 7.6734 7.6734 8.0437 8.0437 8.0663 8.0663 11.4236 11.4236 14.7873 14.7873 k = 0.3333 0.5774-0.0000 ( 2478 PWs) bands (ev): -1.8875 -1.8875 -1.8832 -1.8832 2.2864 2.2864 4.1802 4.1802 4.1911 4.1911 5.1271 5.1271 5.2175 5.2175 5.3711 5.3711 5.6515 5.6515 5.8801 5.8801 6.1925 6.1925 6.2019 6.2019 6.3022 6.3022 6.7353 6.7353 7.6256 7.6256 7.6734 7.6734 8.0437 8.0437 8.0663 8.0663 11.4236 11.4236 14.7873 14.7873 k = 0.3270 0.5665-0.0000 ( 2470 PWs) bands (ev): -1.9185 -1.9185 -1.8537 -1.8537 2.2890 2.2890 4.1804 4.1804 4.1929 4.1929 5.1272 5.1272 5.2170 5.2170 5.3708 5.3708 5.6513 5.6513 5.8804 5.8804 6.1917 6.1917 6.2022 6.2022 6.3024 6.3024 6.7285 6.7285 7.5635 7.5635 7.7374 7.7374 8.0200 8.0200 8.0992 8.0992 11.4268 11.4268 14.7752 14.7752 k = 0.3208 0.5556-0.0000 ( 2462 PWs) bands (ev): -1.9550 -1.9550 -1.8217 -1.8217 2.2972 2.2972 4.1814 4.1814 4.1979 4.1979 5.1275 5.1275 5.2156 5.2156 5.3694 5.3694 5.6506 5.6506 5.8811 5.8811 6.1894 6.1894 6.2028 6.2028 6.3025 6.3025 6.7085 6.7085 7.4858 7.4858 7.8211 7.8211 8.0058 8.0058 8.1413 8.1413 11.4364 11.4364 14.7426 14.7426 k = 0.3145 0.5447-0.0000 ( 2460 PWs) bands (ev): -1.9950 -1.9950 -1.7894 -1.7894 2.3111 2.3111 4.1834 4.1834 4.2050 4.2050 5.1279 5.1279 5.2134 5.2134 5.3663 5.3663 5.6493 5.6493 5.8822 5.8822 6.1854 6.1854 6.2034 6.2034 6.3027 6.3027 6.6763 6.6763 7.4116 7.4116 7.9054 7.9054 8.0099 8.0099 8.1841 8.1841 11.4519 11.4519 14.6954 14.6954 k = 0.3082 0.5338-0.0000 ( 2456 PWs) bands (ev): -2.0383 -2.0383 -1.7568 -1.7568 2.3308 2.3308 4.1870 4.1870 4.2138 4.2138 5.1284 5.1284 5.2104 5.2104 5.3613 5.3613 5.6474 5.6474 5.8834 5.8834 6.1795 6.1795 6.2039 6.2039 6.3029 6.3029 6.6339 6.6339 7.3427 7.3427 7.9829 7.9829 8.0373 8.0373 8.2274 8.2274 11.4734 11.4734 14.6381 14.6381 k = 0.3019 0.5229-0.0000 ( 2456 PWs) bands (ev): -2.0847 -2.0847 -1.7240 -1.7240 2.3564 2.3564 4.1922 4.1922 4.2239 4.2239 5.1289 5.1289 5.2063 5.2063 5.3540 5.3540 5.6450 5.6450 5.8842 5.8842 6.1713 6.1713 6.2042 6.2042 6.3032 6.3032 6.5841 6.5841 7.2801 7.2801 8.0360 8.0360 8.1031 8.1031 8.2714 8.2714 11.5005 11.5005 14.5744 14.5744 k = 0.2956 0.5120-0.0000 ( 2456 PWs) bands (ev): -2.1341 -2.1341 -1.6911 -1.6911 2.3879 2.3879 4.1992 4.1992 4.2352 4.2352 5.1293 5.1293 5.2007 5.2007 5.3448 5.3448 5.6421 5.6421 5.8842 5.8842 6.1606 6.1606 6.2043 6.2043 6.3034 6.3034 6.5301 6.5301 7.2248 7.2248 8.0805 8.0805 8.1887 8.1887 8.3163 8.3163 11.5332 11.5332 14.5068 14.5068 k = 0.2893 0.5011-0.0000 ( 2456 PWs) bands (ev): -2.1862 -2.1862 -1.6582 -1.6582 2.4252 2.4252 4.2079 4.2079 4.2472 4.2472 5.1295 5.1295 5.1927 5.1927 5.3340 5.3340 5.6386 5.6386 5.8827 5.8827 6.1472 6.1472 6.2044 6.2044 6.3034 6.3034 6.4751 6.4751 7.1774 7.1774 8.1295 8.1295 8.2784 8.2784 8.3626 8.3626 11.5713 11.5713 14.4372 14.4372 k = 0.2830 0.4902-0.0000 ( 2458 PWs) bands (ev): -2.2408 -2.2408 -1.6254 -1.6254 2.4683 2.4683 4.2184 4.2184 4.2597 4.2597 5.1290 5.1290 5.1813 5.1813 5.3229 5.3229 5.6346 5.6346 5.8783 5.8783 6.1314 6.1314 6.2044 6.2044 6.3027 6.3027 6.4224 6.4224 7.1383 7.1383 8.1838 8.1838 8.3674 8.3674 8.4124 8.4124 11.6148 11.6148 14.3671 14.3671 k = 0.2767 0.4793-0.0000 ( 2450 PWs) bands (ev): -2.2976 -2.2976 -1.5927 -1.5927 2.5170 2.5170 4.2306 4.2306 4.2726 4.2726 5.1265 5.1265 5.1663 5.1663 5.3129 5.3129 5.6300 5.6300 5.8698 5.8698 6.1137 6.1137 6.2044 6.2044 6.2999 6.2999 6.3763 6.3763 7.1074 7.1074 8.2424 8.2424 8.4415 8.4415 8.4793 8.4793 11.6635 11.6635 14.2975 14.2975 k = 0.2704 0.4684-0.0000 ( 2446 PWs) bands (ev): -2.3564 -2.3564 -1.5603 -1.5603 2.5710 2.5710 4.2445 4.2445 4.2858 4.2858 5.1169 5.1169 5.1512 5.1512 5.3051 5.3051 5.6245 5.6245 5.8555 5.8555 6.0948 6.0948 6.2045 6.2045 6.2909 6.2909 6.3437 6.3437 7.0845 7.0845 8.3042 8.3042 8.4952 8.4952 8.5688 8.5688 11.7174 11.7174 14.2291 14.2291 k = 0.2642 0.4575-0.0000 ( 2450 PWs) bands (ev): -2.4170 -2.4170 -1.5282 -1.5282 2.6301 2.6301 4.2601 4.2601 4.2991 4.2991 5.0918 5.0918 5.1437 5.1437 5.3003 5.3003 5.6176 5.6176 5.8347 5.8347 6.0754 6.0754 6.2045 6.2045 6.2727 6.2727 6.3296 6.3296 7.0688 7.0688 8.3683 8.3683 8.5455 8.5455 8.6636 8.6636 11.7765 11.7765 14.1626 14.1626 k = 0.2579 0.4466-0.0000 ( 2454 PWs) bands (ev): -2.4789 -2.4789 -1.4966 -1.4966 2.6942 2.6942 4.2770 4.2770 4.3124 4.3124 5.0542 5.0542 5.1414 5.1414 5.2982 5.2982 5.6084 5.6084 5.8080 5.8080 6.0563 6.0563 6.2046 6.2046 6.2543 6.2543 6.3265 6.3265 7.0597 7.0597 8.4339 8.4339 8.5959 8.5959 8.7601 8.7601 11.8406 11.8406 14.0983 14.0983 k = 0.2516 0.4357-0.0000 ( 2458 PWs) bands (ev): -2.5420 -2.5420 -1.4654 -1.4654 2.7629 2.7629 4.2952 4.2952 4.3258 4.3258 5.0083 5.0083 5.1407 5.1407 5.2985 5.2985 5.5952 5.5952 5.7781 5.7781 6.0374 6.0374 6.2048 6.2048 6.2426 6.2426 6.3275 6.3275 7.0563 7.0563 8.5003 8.5003 8.6470 8.6470 8.8576 8.8576 11.9098 11.9098 14.0367 14.0367 k = 0.2453 0.4248-0.0000 ( 2458 PWs) bands (ev): -2.6060 -2.6060 -1.4348 -1.4348 2.8358 2.8358 4.3142 4.3142 4.3395 4.3395 4.9563 4.9563 5.1406 5.1406 5.3009 5.3009 5.5754 5.5754 5.7496 5.7496 6.0191 6.0191 6.2051 6.2051 6.2385 6.2385 6.3307 6.3307 7.0576 7.0576 8.5670 8.5670 8.6990 8.6990 8.9557 8.9557 11.9840 11.9840 13.9781 13.9781 k = 0.2390 0.4139-0.0000 ( 2458 PWs) bands (ev): -2.6707 -2.6707 -1.4049 -1.4049 2.9128 2.9128 4.3329 4.3329 4.3544 4.3544 4.8992 4.8992 5.1406 5.1406 5.3047 5.3047 5.5466 5.5466 5.7269 5.7269 6.0013 6.0013 6.2054 6.2054 6.2406 6.2406 6.3361 6.3361 7.0629 7.0629 8.6335 8.6335 8.7519 8.7519 9.0543 9.0543 12.0632 12.0632 13.9227 13.9227 k = 0.2327 0.4031-0.0000 ( 2462 PWs) bands (ev): -2.7357 -2.7357 -1.3756 -1.3756 2.9934 2.9934 4.3493 4.3493 4.3721 4.3721 4.8383 4.8383 5.1407 5.1407 5.3098 5.3098 5.5089 5.5089 5.7123 5.7123 5.9842 5.9842 6.2057 6.2057 6.2470 6.2470 6.3441 6.3441 7.0715 7.0715 8.6993 8.6993 8.8058 8.8058 9.1532 9.1532 12.1474 12.1474 13.8706 13.8706 k = 0.2264 0.3922-0.0000 ( 2458 PWs) bands (ev): -2.8010 -2.8010 -1.3472 -1.3472 3.0772 3.0772 4.3627 4.3627 4.3930 4.3930 4.7745 4.7745 5.1409 5.1409 5.3159 5.3159 5.4646 5.4646 5.7051 5.7051 5.9679 5.9679 6.2062 6.2062 6.2557 6.2557 6.3558 6.3558 7.0826 7.0826 8.7641 8.7641 8.8605 8.8605 9.2523 9.2523 12.2365 12.2365 13.8222 13.8222 k = 0.2201 0.3813-0.0000 ( 2458 PWs) bands (ev): -2.8662 -2.8662 -1.3196 -1.3196 3.1638 3.1638 4.3739 4.3739 4.4158 4.4158 4.7089 4.7089 5.1413 5.1413 5.3225 5.3225 5.4169 5.4169 5.7035 5.7035 5.9525 5.9525 6.2067 6.2067 6.2647 6.2647 6.3720 6.3720 7.0956 7.0956 8.8275 8.8275 8.9161 8.9161 9.3513 9.3513 12.3305 12.3305 13.7774 13.7774 k = 0.2138 0.3704-0.0000 ( 2454 PWs) bands (ev): -2.9312 -2.9312 -1.2928 -1.2928 3.2528 3.2528 4.3835 4.3835 4.4389 4.4389 4.6427 4.6427 5.1419 5.1419 5.3273 5.3273 5.3704 5.3704 5.7064 5.7064 5.9381 5.9381 6.2072 6.2072 6.2728 6.2728 6.3935 6.3935 7.1102 7.1102 8.8891 8.8891 8.9722 8.9722 9.4500 9.4500 12.4294 12.4294 13.7365 13.7365 k = 0.2075 0.3595-0.0000 ( 2454 PWs) bands (ev): -2.9957 -2.9957 -1.2671 -1.2671 3.3437 3.3437 4.3918 4.3918 4.4588 4.4588 4.5795 4.5795 5.1426 5.1426 5.3081 5.3081 5.3488 5.3488 5.7129 5.7129 5.9246 5.9246 6.2079 6.2079 6.2796 6.2796 6.4206 6.4206 7.1258 7.1258 8.9489 8.9489 9.0288 9.0288 9.5484 9.5484 12.5331 12.5331 13.6995 13.6995 k = 0.2013 0.3486-0.0000 ( 2446 PWs) bands (ev): -3.0597 -3.0597 -1.2423 -1.2423 3.4358 3.4358 4.3983 4.3983 4.4596 4.4596 4.5357 4.5357 5.1435 5.1435 5.2636 5.2636 5.3548 5.3548 5.7232 5.7232 5.9119 5.9119 6.2086 6.2086 6.2849 6.2849 6.4528 6.4528 7.1422 7.1422 9.0065 9.0065 9.0857 9.0857 9.6461 9.6461 12.6416 12.6416 13.6665 13.6665 k = 0.1950 0.3377-0.0000 ( 2442 PWs) bands (ev): -3.1229 -3.1229 -1.2185 -1.2185 3.5286 3.5286 4.3958 4.3958 4.4220 4.4220 4.5380 4.5380 5.1445 5.1445 5.2186 5.2186 5.3644 5.3644 5.7368 5.7368 5.9001 5.9001 6.2095 6.2095 6.2891 6.2891 6.4898 6.4898 7.1591 7.1591 9.0617 9.0617 9.1427 9.1427 9.7430 9.7430 12.7548 12.7548 13.6375 13.6375 k = 0.1887 0.3268-0.0000 ( 2446 PWs) bands (ev): -3.1852 -3.1852 -1.1958 -1.1958 3.6214 3.6214 4.3435 4.3435 4.4155 4.4155 4.5573 4.5573 5.1441 5.1441 5.1779 5.1779 5.3751 5.3751 5.7541 5.7541 5.8890 5.8890 6.2104 6.2104 6.2926 6.2926 6.5311 6.5311 7.1762 7.1762 9.1144 9.1144 9.1995 9.1995 9.8388 9.8388 12.8728 12.8728 13.6125 13.6125 k = 0.1824 0.3159-0.0000 ( 2446 PWs) bands (ev): -3.2465 -3.2465 -1.1741 -1.1741 3.7134 3.7134 4.2774 4.2774 4.4190 4.4190 4.5786 4.5786 5.1279 5.1279 5.1574 5.1574 5.3866 5.3866 5.7755 5.7755 5.8785 5.8785 6.2115 6.2115 6.2955 6.2955 6.5767 6.5767 7.1933 7.1933 9.1644 9.1644 9.2561 9.2561 9.9333 9.9333 12.9953 12.9953 13.5916 13.5916 k = 0.1761 0.3050-0.0000 ( 2442 PWs) bands (ev): -3.3065 -3.3065 -1.1535 -1.1535 3.8036 3.8036 4.2104 4.2104 4.4224 4.4224 4.5984 4.5984 5.0959 5.0959 5.1579 5.1579 5.3986 5.3986 5.8014 5.8014 5.8689 5.8689 6.2128 6.2128 6.2981 6.2981 6.6264 6.6264 7.2103 7.2103 9.2114 9.2114 9.3123 9.3123 10.0262 10.0262 13.1224 13.1224 13.5746 13.5746 k = 0.1698 0.2941-0.0000 ( 2440 PWs) bands (ev): -3.3653 -3.3653 -1.1341 -1.1341 3.8910 3.8910 4.1442 4.1442 4.4251 4.4251 4.6152 4.6152 5.0669 5.0669 5.1618 5.1618 5.4111 5.4111 5.8324 5.8324 5.8597 5.8597 6.2143 6.2143 6.3004 6.3004 6.6800 6.6800 7.2271 7.2271 9.2554 9.2554 9.3678 9.3678 10.1173 10.1173 13.2539 13.2539 13.5614 13.5614 k = 0.1635 0.2832-0.0000 ( 2440 PWs) bands (ev): -3.4227 -3.4227 -1.1157 -1.1157 3.9730 3.9730 4.0811 4.0811 4.4270 4.4270 4.6275 4.6275 5.0440 5.0440 5.1672 5.1672 5.4239 5.4239 5.8511 5.8511 5.8691 5.8691 6.2162 6.2162 6.3025 6.3025 6.7374 6.7374 7.2436 7.2436 9.2963 9.2963 9.4226 9.4226 10.2064 10.2064 13.3897 13.3897 13.5517 13.5517 k = 0.1572 0.2723-0.0000 ( 2440 PWs) bands (ev): -3.4786 -3.4786 -1.0984 -1.0984 4.0032 4.0032 4.0667 4.0667 4.4282 4.4282 4.6341 4.6341 5.0284 5.0284 5.1735 5.1735 5.4370 5.4370 5.8430 5.8430 5.9119 5.9119 6.2187 6.2187 6.3046 6.3046 6.7988 6.7988 7.2596 7.2596 9.3340 9.3340 9.4762 9.4762 10.2930 10.2930 13.5273 13.5273 13.5475 13.5475 k = 0.1509 0.2614-0.0000 ( 2440 PWs) bands (ev): -3.5328 -3.5328 -1.0822 -1.0822 3.9465 3.9465 4.1356 4.1356 4.4288 4.4288 4.6345 4.6345 5.0206 5.0206 5.1808 5.1808 5.4503 5.4503 5.8355 5.8355 5.9612 5.9612 6.2222 6.2222 6.3069 6.3069 6.8640 6.8640 7.2751 7.2751 9.3686 9.3686 9.5287 9.5287 10.3770 10.3770 13.5398 13.5398 13.6745 13.6745 k = 0.1447 0.2505-0.0000 ( 2436 PWs) bands (ev): -3.5854 -3.5854 -1.0671 -1.0671 3.8865 3.8865 4.2036 4.2036 4.4289 4.4289 4.6288 4.6288 5.0204 5.0204 5.1888 5.1888 5.4637 5.4637 5.8287 5.8287 6.0165 6.0165 6.2276 6.2276 6.3095 6.3095 6.9331 6.9331 7.2901 7.2901 9.4003 9.4003 9.5796 9.5796 10.4581 10.4581 13.5370 13.5370 13.8203 13.8203 k = 0.1384 0.2397-0.0000 ( 2432 PWs) bands (ev): -3.6362 -3.6362 -1.0530 -1.0530 3.8277 3.8277 4.2655 4.2655 4.4288 4.4288 4.6179 4.6179 5.0268 5.0268 5.1974 5.1974 5.4770 5.4770 5.8222 5.8222 6.0753 6.0753 6.2373 6.2373 6.3131 6.3131 7.0058 7.0058 7.3045 7.3045 9.4291 9.4291 9.6288 9.6288 10.5361 10.5361 13.5341 13.5341 13.9125 13.9125 k = 0.1321 0.2288-0.0000 ( 2426 PWs) bands (ev): -3.6852 -3.6852 -1.0399 -1.0399 3.7709 3.7709 4.3197 4.3197 4.4294 4.4294 4.6031 4.6031 5.0381 5.0381 5.2063 5.2063 5.4901 5.4901 5.8164 5.8164 6.1301 6.1301 6.2567 6.2567 6.3204 6.3204 7.0820 7.0820 7.3185 7.3185 9.4552 9.4552 9.6759 9.6759 10.6107 10.6107 13.5290 13.5290 13.8151 13.8151 k = 0.1258 0.2179-0.0000 ( 2424 PWs) bands (ev): -3.7322 -3.7322 -1.0278 -1.0278 3.7161 3.7161 4.3639 4.3639 4.4329 4.4329 4.5857 4.5857 5.0530 5.0530 5.2153 5.2153 5.5029 5.5029 5.8110 5.8110 6.1674 6.1674 6.2852 6.2852 6.3452 6.3452 7.1616 7.1616 7.3320 7.3320 9.4788 9.4788 9.7209 9.7209 10.6816 10.6816 13.5183 13.5183 13.7015 13.7015 k = 0.1195 0.2070-0.0000 ( 2420 PWs) bands (ev): -3.7773 -3.7773 -1.0166 -1.0166 3.6635 3.6635 4.3911 4.3911 4.4466 4.4466 4.5668 4.5668 5.0703 5.0703 5.2243 5.2243 5.5152 5.5152 5.8062 5.8062 6.1857 6.1857 6.3000 6.3000 6.4117 6.4117 7.2436 7.2436 7.3459 7.3459 9.5003 9.5003 9.7635 9.7635 10.7488 10.7488 13.4941 13.4941 13.5882 13.5882 k = 0.1132 0.1961-0.0000 ( 2420 PWs) bands (ev): -3.8204 -3.8204 -1.0064 -1.0064 3.6132 3.6132 4.3996 4.3996 4.4726 4.4726 4.5472 4.5472 5.0888 5.0888 5.2330 5.2330 5.5270 5.5270 5.8020 5.8020 6.1946 6.1946 6.3054 6.3054 6.5058 6.5058 7.3226 7.3226 7.3652 7.3652 9.5199 9.5199 9.8034 9.8034 10.8119 10.8119 13.4266 13.4266 13.5015 13.5015 k = 0.1069 0.1852-0.0000 ( 2420 PWs) bands (ev): -3.8614 -3.8614 -0.9971 -0.9971 3.5654 3.5654 4.4000 4.4000 4.5011 4.5011 4.5276 4.5276 5.1079 5.1079 5.2413 5.2413 5.5382 5.5382 5.7984 5.7984 6.1996 6.1996 6.3084 6.3084 6.6141 6.6141 7.3594 7.3594 7.4289 7.4289 9.5380 9.5380 9.8405 9.8405 10.8710 10.8710 13.3097 13.3097 13.4426 13.4426 k = 0.1006 0.1743-0.0000 ( 2416 PWs) bands (ev): -3.9003 -3.9003 -0.9885 -0.9885 3.5199 3.5199 4.3978 4.3978 4.5081 4.5081 4.5275 4.5275 5.1270 5.1270 5.2492 5.2492 5.5486 5.5486 5.7954 5.7954 6.2030 6.2030 6.3105 6.3105 6.7322 6.7322 7.3727 7.3727 7.5179 7.5179 9.5549 9.5549 9.8745 9.8745 10.9259 10.9259 13.1800 13.1800 13.3708 13.3708 k = 0.0943 0.1634-0.0000 ( 2416 PWs) bands (ev): -3.9370 -3.9370 -0.9808 -0.9808 3.4770 3.4770 4.3944 4.3944 4.4896 4.4896 4.5503 4.5503 5.1457 5.1457 5.2566 5.2566 5.5583 5.5583 5.7930 5.7930 6.2054 6.2054 6.3122 6.3122 6.8579 6.8579 7.3832 7.3832 7.6111 7.6111 9.5711 9.5711 9.9054 9.9054 10.9767 10.9767 13.0453 13.0453 13.2767 13.2767 k = 0.0881 0.1525-0.0000 ( 2416 PWs) bands (ev): -3.9716 -3.9716 -0.9738 -0.9738 3.4367 3.4367 4.3905 4.3905 4.4720 4.4720 4.5700 4.5700 5.1638 5.1638 5.2635 5.2635 5.5671 5.5671 5.7912 5.7912 6.2072 6.2072 6.3136 6.3136 6.9898 6.9898 7.3926 7.3926 7.7064 7.7064 9.5871 9.5871 9.9329 9.9329 11.0232 11.0232 12.9073 12.9073 13.1607 13.1607 k = 0.0818 0.1416-0.0000 ( 2422 PWs) bands (ev): -4.0038 -4.0038 -0.9676 -0.9676 3.3990 3.3990 4.3863 4.3863 4.4554 4.4554 4.5868 4.5868 5.1809 5.1809 5.2699 5.2699 5.5751 5.5751 5.7899 5.7899 6.2087 6.2087 6.3148 6.3148 7.1265 7.1265 7.4013 7.4013 7.8028 7.8028 9.6032 9.6032 9.9568 9.9568 11.0655 11.0655 12.7669 12.7669 13.0268 13.0268 k = 0.0755 0.1307-0.0000 ( 2422 PWs) bands (ev): -4.0338 -4.0338 -0.9620 -0.9620 3.3640 3.3640 4.3820 4.3820 4.4399 4.4399 4.6012 4.6012 5.1968 5.1968 5.2758 5.2758 5.5821 5.5821 5.7893 5.7893 6.2099 6.2099 6.3160 6.3160 7.2665 7.2665 7.4095 7.4095 7.8996 7.8996 9.6201 9.6201 9.9769 9.9769 11.1038 11.1038 12.6250 12.6250 12.8799 12.8799 k = 0.0692 0.1198-0.0000 ( 2408 PWs) bands (ev): -4.0615 -4.0615 -0.9570 -0.9570 3.3317 3.3317 4.3778 4.3778 4.4257 4.4257 4.6135 4.6135 5.2117 5.2117 5.2814 5.2814 5.5885 5.5885 5.7892 5.7892 6.2110 6.2110 6.3170 6.3170 7.4004 7.4004 7.4257 7.4257 7.9959 7.9959 9.6384 9.6384 9.9930 9.9930 11.1382 11.1382 12.4825 12.4825 12.7252 12.7252 k = 0.0629 0.1089-0.0000 ( 2404 PWs) bands (ev): -4.0869 -4.0869 -0.9526 -0.9526 3.3020 3.3020 4.3737 4.3737 4.4126 4.4126 4.6239 4.6239 5.2251 5.2251 5.2866 5.2866 5.5940 5.5940 5.7895 5.7895 6.2119 6.2119 6.3180 6.3180 7.4208 7.4208 7.5558 7.5558 8.0907 8.0907 9.6584 9.6584 10.0049 10.0049 11.1687 11.1687 12.3405 12.3405 12.5672 12.5672 k = 0.0566 0.0980-0.0000 ( 2404 PWs) bands (ev): -4.1100 -4.1100 -0.9487 -0.9487 3.2752 3.2752 4.3697 4.3697 4.4008 4.4008 4.6326 4.6326 5.2369 5.2369 5.2915 5.2915 5.5986 5.5986 5.7902 5.7902 6.2127 6.2127 6.3189 6.3189 7.4271 7.4271 7.6989 7.6989 8.1830 8.1830 9.6808 9.6808 10.0121 10.0121 11.1957 11.1957 12.2001 12.2001 12.4096 12.4096 k = 0.0503 0.0871-0.0000 ( 2404 PWs) bands (ev): -4.1306 -4.1306 -0.9454 -0.9454 3.2511 3.2511 4.3660 4.3660 4.3902 4.3902 4.6399 4.6399 5.2472 5.2472 5.2962 5.2962 5.6026 5.6026 5.7912 5.7912 6.2134 6.2134 6.3197 6.3197 7.4324 7.4324 7.8402 7.8402 8.2718 8.2718 9.7059 9.7059 10.0145 10.0145 11.2192 11.2192 12.0629 12.0629 12.2560 12.2560 k = 0.0440 0.0763-0.0000 ( 2412 PWs) bands (ev): -4.1489 -4.1489 -0.9425 -0.9425 3.2297 3.2297 4.3626 4.3626 4.3809 4.3809 4.6459 4.6459 5.2558 5.2558 5.3007 5.3007 5.6057 5.6057 5.7922 5.7922 6.2139 6.2139 6.3203 6.3203 7.4369 7.4369 7.9771 7.9771 8.3561 8.3561 9.7338 9.7338 10.0119 10.0119 11.2395 11.2395 11.9304 11.9304 12.1095 12.1095 k = 0.0377 0.0654-0.0000 ( 2417 PWs) bands (ev): -4.1648 -4.1648 -0.9401 -0.9401 3.2112 3.2112 4.3594 4.3594 4.3728 4.3728 4.6510 4.6510 5.2629 5.2629 5.3050 5.3050 5.6083 5.6083 5.7934 5.7934 6.2144 6.2144 6.3210 6.3210 7.4407 7.4407 8.1064 8.1064 8.4353 8.4353 9.7642 9.7642 10.0043 10.0043 11.2568 11.2568 11.8049 11.8049 11.9734 11.9734 k = 0.0314 0.0545-0.0000 ( 2409 PWs) bands (ev): -4.1782 -4.1782 -0.9380 -0.9380 3.1956 3.1956 4.3568 4.3568 4.3661 4.3661 4.6552 4.6552 5.2686 5.2686 5.3090 5.3090 5.6105 5.6105 5.7946 5.7946 6.2148 6.2148 6.3215 6.3215 7.4441 7.4441 8.2242 8.2242 8.5091 8.5091 9.7959 9.7959 9.9923 9.9923 11.2713 11.2713 11.6888 11.6888 11.8508 11.8508 k = 0.0252 0.0436-0.0000 ( 2409 PWs) bands (ev): -4.1892 -4.1892 -0.9364 -0.9364 3.1827 3.1827 4.3546 4.3546 4.3605 4.3605 4.6583 4.6583 5.2729 5.2729 5.3126 5.3126 5.6122 5.6122 5.7958 5.7958 6.2151 6.2151 6.3219 6.3219 7.4467 7.4467 8.3255 8.3255 8.5776 8.5776 9.8265 9.8265 9.9778 9.9778 11.2832 11.2832 11.5852 11.5852 11.7449 11.7449 k = 0.0189 0.0327-0.0000 ( 2411 PWs) bands (ev): -4.1978 -4.1978 -0.9352 -0.9352 3.1727 3.1727 4.3528 4.3528 4.3562 4.3562 4.6608 4.6608 5.2760 5.2760 5.3155 5.3155 5.6134 5.6134 5.7967 5.7967 6.2154 6.2154 6.3222 6.3222 7.4488 7.4488 8.4057 8.4057 8.6397 8.6397 9.8518 9.8518 9.9644 9.9644 11.2926 11.2926 11.4979 11.4979 11.6587 11.6587 k = 0.0126 0.0218-0.0000 ( 2407 PWs) bands (ev): -4.2039 -4.2039 -0.9343 -0.9343 3.1656 3.1656 4.3515 4.3515 4.3531 4.3531 4.6625 4.6625 5.2781 5.2781 5.3178 5.3178 5.6143 5.6143 5.7975 5.7975 6.2156 6.2156 6.3225 6.3225 7.4503 7.4503 8.4620 8.4620 8.6920 8.6920 9.8665 9.8665 9.9575 9.9575 11.2996 11.2996 11.4311 11.4311 11.5947 11.5947 k = 0.0063 0.0109-0.0000 ( 2407 PWs) bands (ev): -4.2076 -4.2076 -0.9338 -0.9338 3.1613 3.1613 4.3506 4.3506 4.3514 4.3514 4.6635 4.6635 5.2793 5.2793 5.3191 5.3191 5.6148 5.6148 5.7979 5.7979 6.2157 6.2157 6.3226 6.3226 7.4512 7.4512 8.4948 8.4948 8.7278 8.7278 9.8700 9.8700 9.9581 9.9581 11.3040 11.3040 11.3888 11.3888 11.5552 11.5552 k = 0.0000 0.0000 0.0000 ( 2415 PWs) bands (ev): -4.2089 -4.2089 -0.9336 -0.9336 3.1599 3.1599 4.3502 4.3502 4.3508 4.3508 4.6637 4.6637 5.2797 5.2797 5.3195 5.3195 5.6150 5.6150 5.7981 5.7981 6.2157 6.2157 6.3227 6.3227 7.4515 7.4515 8.5055 8.5055 8.7406 8.7406 9.8696 9.8696 9.9596 9.9596 11.3056 11.3056 11.3744 11.3744 11.5419 11.5419 k = 0.0000 0.0000 0.0000 ( 2415 PWs) bands (ev): -4.2089 -4.2089 -0.9336 -0.9336 3.1599 3.1599 4.3502 4.3502 4.3508 4.3508 4.6637 4.6637 5.2797 5.2797 5.3195 5.3195 5.6150 5.6150 5.7981 5.7981 6.2157 6.2157 6.3227 6.3227 7.4515 7.4515 8.5055 8.5055 8.7406 8.7406 9.8696 9.8696 9.9596 9.9596 11.3056 11.3056 11.3744 11.3744 11.5419 11.5419 k = 0.0000 0.0000 0.0123 ( 2415 PWs) bands (ev): -4.2076 -4.2076 -0.9379 -0.9379 3.1651 3.1651 4.3508 4.3508 4.3514 4.3514 4.6646 4.6646 5.2800 5.2800 5.3200 5.3200 5.6143 5.6143 5.7971 5.7971 6.2145 6.2145 6.3214 6.3214 7.4500 7.4500 8.5076 8.5076 8.7426 8.7426 9.8696 9.8696 9.9596 9.9596 11.2658 11.2658 11.3770 11.3770 11.5786 11.5786 k = 0.0000 0.0000 0.0245 ( 2421 PWs) bands (ev): -4.2040 -4.2040 -0.9507 -0.9507 3.1808 3.1808 4.3528 4.3528 4.3533 4.3533 4.6669 4.6669 5.2809 5.2809 5.3212 5.3212 5.6124 5.6124 5.7941 5.7941 6.2108 6.2108 6.3173 6.3173 7.4457 7.4457 8.5138 8.5138 8.7486 8.7486 9.8693 9.8693 9.9596 9.9596 11.1812 11.1812 11.3850 11.3850 11.6543 11.6543 k = 0.0000 0.0000 0.0368 ( 2421 PWs) bands (ev): -4.1980 -4.1980 -0.9717 -0.9717 3.2066 3.2066 4.3561 4.3561 4.3564 4.3564 4.6714 4.6714 5.2825 5.2825 5.3234 5.3234 5.6092 5.6092 5.7891 5.7891 6.2049 6.2049 6.3107 6.3107 7.4385 7.4385 8.5241 8.5241 8.7585 8.7585 9.8690 9.8690 9.9597 9.9597 11.0813 11.0813 11.3982 11.3982 11.7393 11.7393 k = 0.0000 0.0000 0.0491 ( 2415 PWs) bands (ev): -4.1896 -4.1896 -1.0007 -1.0007 3.2421 3.2421 4.3606 4.3606 4.3607 4.3607 4.6777 4.6777 5.2845 5.2845 5.3263 5.3263 5.6047 5.6047 5.7821 5.7821 6.1970 6.1970 6.3019 6.3019 7.4284 7.4284 8.5384 8.5384 8.7722 8.7722 9.8684 9.8684 9.9597 9.9597 10.9743 10.9743 11.4166 11.4166 11.8256 11.8256 k = 0.0000 0.0000 0.0613 ( 2415 PWs) bands (ev): -4.1787 -4.1787 -1.0371 -1.0371 3.2869 3.2869 4.3663 4.3663 4.3665 4.3665 4.6856 4.6856 5.2872 5.2872 5.3301 5.3301 5.5990 5.5990 5.7730 5.7730 6.1868 6.1868 6.2904 6.2904 7.4158 7.4158 8.5564 8.5564 8.7895 8.7895 9.8677 9.8677 9.9598 9.9598 10.8629 10.8629 11.4401 11.4401 11.9106 11.9106 k = 0.0000 0.0000 0.0736 ( 2415 PWs) bands (ev): -4.1655 -4.1655 -1.0805 -1.0805 3.3404 3.3404 4.3731 4.3731 4.3736 4.3736 4.6953 4.6953 5.2903 5.2903 5.3347 5.3347 5.5921 5.5921 5.7618 5.7618 6.1748 6.1748 6.2768 6.2768 7.4008 7.4008 8.5779 8.5779 8.8103 8.8103 9.8668 9.8668 9.9598 9.9598 10.7482 10.7482 11.4685 11.4685 11.9932 11.9932 k = 0.0000 0.0000 0.0859 ( 2409 PWs) bands (ev): -4.1498 -4.1498 -1.1301 -1.1301 3.4018 3.4018 4.3811 4.3811 4.3821 4.3821 4.7066 4.7066 5.2940 5.2940 5.3402 5.3402 5.5842 5.5842 5.7487 5.7487 6.1612 6.1612 6.2612 6.2612 7.3835 7.3835 8.6028 8.6028 8.8343 8.8343 9.8656 9.8656 9.9597 9.9597 10.6307 10.6307 11.5017 11.5017 12.0732 12.0732 k = 0.0000 0.0000 0.0981 ( 2409 PWs) bands (ev): -4.1318 -4.1318 -1.1855 -1.1855 3.4705 3.4705 4.3904 4.3904 4.3918 4.3918 4.7195 4.7195 5.2978 5.2978 5.3465 5.3465 5.5752 5.5752 5.7334 5.7334 6.1463 6.1463 6.2437 6.2437 7.3642 7.3642 8.6307 8.6307 8.8614 8.8614 9.8642 9.8642 9.9595 9.9595 10.5109 10.5109 11.5394 11.5394 12.1501 12.1501 k = 0.0000 0.0000 0.1104 ( 2415 PWs) bands (ev): -4.1114 -4.1114 -1.2458 -1.2458 3.5456 3.5456 4.4008 4.4008 4.4028 4.4028 4.7337 4.7337 5.3019 5.3019 5.3536 5.3536 5.5652 5.5652 5.7160 5.7160 6.1302 6.1302 6.2247 6.2247 7.3431 7.3431 8.6613 8.6613 8.8912 8.8912 9.8624 9.8624 9.9592 9.9592 10.3892 10.3892 11.5816 11.5816 12.2239 12.2239 k = 0.0000 0.0000 0.1226 ( 2415 PWs) bands (ev): -4.0886 -4.0886 -1.3106 -1.3106 3.6265 3.6265 4.4124 4.4124 4.4150 4.4150 4.7497 4.7497 5.3059 5.3059 5.3615 5.3615 5.5546 5.5546 5.6966 5.6966 6.1133 6.1133 6.2043 6.2043 7.3205 7.3205 8.6944 8.6944 8.9234 8.9234 9.8604 9.8604 9.9587 9.9587 10.2657 10.2657 11.6278 11.6278 12.2945 12.2945 k = 0.0000 0.0000 0.1349 ( 2427 PWs) bands (ev): -4.0635 -4.0635 -1.3793 -1.3793 3.7122 3.7122 4.4251 4.4251 4.4284 4.4284 4.7671 4.7671 5.3095 5.3095 5.3701 5.3701 5.5436 5.5436 5.6751 5.6751 6.0956 6.0956 6.1827 6.1827 7.2966 7.2966 8.7295 8.7295 8.9579 8.9579 9.8579 9.8579 9.9579 9.9579 10.1408 10.1408 11.6780 11.6780 12.3619 12.3619 k = 0.0000 0.0000 0.1472 ( 2409 PWs) bands (ev): -4.0360 -4.0360 -1.4511 -1.4511 3.8021 3.8021 4.4392 4.4392 4.4433 4.4433 4.7863 4.7863 5.3128 5.3128 5.3797 5.3797 5.5325 5.5325 5.6517 5.6517 6.0775 6.0775 6.1602 6.1602 7.2721 7.2721 8.7663 8.7663 8.9943 8.9943 9.8550 9.8550 9.9569 9.9569 10.0148 10.0148 11.7318 11.7318 12.4260 12.4260 k = 0.0000 0.0000 0.1594 ( 2403 PWs) bands (ev): -4.0061 -4.0061 -1.5258 -1.5258 3.8954 3.8954 4.4543 4.4543 4.4592 4.4592 4.8067 4.8067 5.3147 5.3147 5.3899 5.3899 5.5219 5.5219 5.6265 5.6265 6.0591 6.0591 6.1370 6.1370 7.2472 7.2472 8.8044 8.8044 9.0324 9.0324 9.8515 9.8515 9.8881 9.8881 9.9555 9.9555 11.7889 11.7889 12.4869 12.4869 k = 0.0000 0.0000 0.1717 ( 2409 PWs) bands (ev): -3.9740 -3.9740 -1.6026 -1.6026 3.9914 3.9914 4.4704 4.4704 4.4764 4.4764 4.8279 4.8279 5.3150 5.3150 5.4009 5.4009 5.5123 5.5123 5.5995 5.5995 6.0402 6.0402 6.1129 6.1129 7.2223 7.2223 8.8433 8.8433 9.0718 9.0718 9.7609 9.7609 9.8475 9.8475 9.9537 9.9537 11.8490 11.8490 12.5445 12.5445 k = 0.0000 0.0000 0.1840 ( 2409 PWs) bands (ev): -3.9395 -3.9395 -1.6813 -1.6813 4.0891 4.0891 4.4877 4.4877 4.4947 4.4947 4.8503 4.8503 5.3128 5.3128 5.4126 5.4126 5.5046 5.5046 5.5709 5.5709 6.0213 6.0213 6.0886 6.0886 7.1979 7.1979 8.8823 8.8823 9.1123 9.1123 9.6341 9.6341 9.8428 9.8428 9.9513 9.9513 11.9117 11.9117 12.5988 12.5988 k = 0.0000 0.0000 0.1962 ( 2397 PWs) bands (ev): -3.9028 -3.9028 -1.7614 -1.7614 4.1880 4.1880 4.5061 4.5061 4.5142 4.5142 4.8736 4.8736 5.3074 5.3074 5.4251 5.4251 5.4995 5.4995 5.5409 5.5409 6.0026 6.0026 6.0643 6.0643 7.1745 7.1745 8.9201 8.9201 9.1536 9.1536 9.5087 9.5087 9.8374 9.8374 9.9484 9.9484 11.9767 11.9767 12.6498 12.6498 k = 0.0000 0.0000 0.2085 ( 2409 PWs) bands (ev): -3.8637 -3.8637 -1.8426 -1.8426 4.2870 4.2870 4.5254 4.5254 4.5348 4.5348 4.8976 4.8976 5.2982 5.2982 5.4380 5.4380 5.4972 5.4972 5.5096 5.5096 5.9837 5.9837 6.0397 6.0397 7.1527 7.1527 8.9542 8.9542 9.1956 9.1956 9.3872 9.3872 9.8312 9.8312 9.9448 9.9448 12.0436 12.0436 12.6974 12.6974 k = 0.0000 0.0000 0.2208 ( 2409 PWs) bands (ev): -3.8225 -3.8225 -1.9245 -1.9245 4.3854 4.3854 4.5458 4.5458 4.5566 4.5566 4.9223 4.9223 5.2855 5.2855 5.4519 5.4519 5.4773 5.4773 5.4984 5.4984 5.9647 5.9647 6.0150 6.0150 7.1331 7.1331 8.9773 8.9773 9.2378 9.2378 9.2770 9.2770 9.8241 9.8241 9.9405 9.9405 12.1119 12.1119 12.7417 12.7417 k = 0.0000 0.0000 0.2330 ( 2409 PWs) bands (ev): -3.7790 -3.7790 -2.0068 -2.0068 4.4822 4.4822 4.5671 4.5671 4.5795 4.5795 4.9473 4.9473 5.2692 5.2692 5.4441 5.4441 5.4664 5.4664 5.5026 5.5026 5.9458 5.9458 5.9904 5.9904 7.1166 7.1166 8.9677 8.9677 9.1997 9.1997 9.2801 9.2801 9.8160 9.8160 9.9352 9.9352 12.1811 12.1811 12.7824 12.7824 k = 0.0000 0.0000 0.2453 ( 2396 PWs) bands (ev): -3.7332 -3.7332 -2.0892 -2.0892 4.5759 4.5759 4.5895 4.5895 4.6044 4.6044 4.9725 4.9725 5.2499 5.2499 5.4103 5.4103 5.4818 5.4818 5.5096 5.5096 5.9269 5.9269 5.9659 5.9659 7.1040 7.1040 8.8993 8.8993 9.1813 9.1813 9.3222 9.3222 9.8069 9.8069 9.9291 9.9291 12.2509 12.2509 12.8195 12.8195 k = 0.0000 0.0000 0.2576 ( 2396 PWs) bands (ev): -3.6853 -3.6853 -2.1716 -2.1716 4.6127 4.6127 4.6273 4.6273 4.6689 4.6689 4.9974 4.9974 5.2281 5.2281 5.3761 5.3761 5.4977 5.4977 5.5188 5.5188 5.9081 5.9081 5.9416 5.9416 7.0959 7.0959 8.7932 8.7932 9.2009 9.2009 9.3639 9.3639 9.7966 9.7966 9.9219 9.9219 12.3205 12.3205 12.8529 12.8529 k = 0.0000 0.0000 0.2698 ( 2396 PWs) bands (ev): -3.6353 -3.6353 -2.2537 -2.2537 4.6368 4.6368 4.6537 4.6537 4.7548 4.7548 5.0218 5.0218 5.2041 5.2041 5.3418 5.3418 5.5143 5.5143 5.5298 5.5298 5.8892 5.8892 5.9175 5.9175 7.0934 7.0934 8.6745 8.6745 9.2334 9.2334 9.4051 9.4051 9.7850 9.7850 9.9135 9.9135 12.3894 12.3894 12.8823 12.8823 k = 0.0000 0.0000 0.2821 ( 2408 PWs) bands (ev): -3.5831 -3.5831 -2.3353 -2.3353 4.6617 4.6617 4.6807 4.6807 4.8354 4.8354 5.0449 5.0449 5.1784 5.1784 5.3077 5.3077 5.5315 5.5315 5.5422 5.5422 5.8704 5.8704 5.8938 5.8938 7.0975 7.0975 8.5520 8.5520 9.2703 9.2703 9.4454 9.4454 9.7722 9.7722 9.9039 9.9039 12.4570 12.4570 12.9075 12.9075 k = 0.0000 0.0000 0.2943 ( 2408 PWs) bands (ev): -3.5288 -3.5288 -2.4163 -2.4163 4.6875 4.6875 4.7086 4.7086 4.9094 4.9094 5.0659 5.0659 5.1515 5.1515 5.2748 5.2748 5.5494 5.5494 5.5560 5.5560 5.8516 5.8516 5.8703 5.8703 7.1091 7.1091 8.4288 8.4288 9.3085 9.3085 9.4847 9.4847 9.7579 9.7579 9.8929 9.8929 12.5227 12.5227 12.9284 12.9284 k = 0.0000 0.0000 0.3066 ( 2408 PWs) bands (ev): -3.4725 -3.4725 -2.4964 -2.4964 4.7140 4.7140 4.7373 4.7373 4.9758 4.9758 5.0832 5.0832 5.1236 5.1236 5.2442 5.2442 5.5679 5.5679 5.5709 5.5709 5.8329 5.8329 5.8472 5.8472 7.1293 7.1293 8.3063 8.3063 9.3468 9.3468 9.5228 9.5228 9.7422 9.7422 9.8805 9.8805 12.5859 12.5859 12.9447 12.9447 k = 0.0000 0.0000 0.3189 ( 2420 PWs) bands (ev): -3.4142 -3.4142 -2.5756 -2.5756 4.7410 4.7410 4.7669 4.7669 5.0340 5.0340 5.0937 5.0937 5.0948 5.0948 5.2186 5.2186 5.5867 5.5867 5.5867 5.5867 5.8142 5.8142 5.8244 5.8244 7.1587 7.1587 8.1855 8.1855 9.3846 9.3846 9.5596 9.5596 9.7248 9.7248 9.8665 9.8665 12.6458 12.6458 12.9560 12.9560 k = 0.0000 0.0000 0.3311 ( 2420 PWs) bands (ev): -3.3538 -3.3538 -2.6537 -2.6537 4.7688 4.7688 4.7972 4.7972 5.0654 5.0654 5.0833 5.0833 5.0926 5.0926 5.2028 5.2028 5.6033 5.6033 5.6060 5.6060 5.7956 5.7956 5.8020 5.8020 7.1978 7.1978 8.0672 8.0672 9.4215 9.4215 9.5950 9.5950 9.7059 9.7059 9.8509 9.8509 12.7018 12.7018 12.9621 12.9621 k = 0.0000 0.0000 0.3434 ( 2420 PWs) bands (ev): -3.2916 -3.2916 -2.7306 -2.7306 4.7972 4.7972 4.8283 4.8283 5.0357 5.0357 5.0774 5.0774 5.1236 5.1236 5.1985 5.1985 5.6207 5.6207 5.6254 5.6254 5.7770 5.7770 5.7800 5.7800 7.2471 7.2471 7.9521 7.9521 9.4572 9.4572 9.6287 9.6287 9.6852 9.6852 9.8336 9.8336 12.7535 12.7535 12.9628 12.9628 k = 0.0000 0.0000 0.3557 ( 2414 PWs) bands (ev): -3.2274 -3.2274 -2.8062 -2.8062 4.8261 4.8261 4.8601 4.8601 5.0056 5.0056 5.0523 5.0523 5.1551 5.1551 5.2012 5.2012 5.6388 5.6388 5.6449 5.6449 5.7585 5.7585 5.7585 5.7585 7.3064 7.3064 7.8411 7.8411 9.4915 9.4915 9.6608 9.6608 9.6628 9.6628 9.8145 9.8145 12.8001 12.8001 12.9577 12.9577 k = 0.0000 0.0000 0.3679 ( 2426 PWs) bands (ev): -3.1614 -3.1614 -2.8804 -2.8804 4.8554 4.8554 4.8923 4.8923 4.9754 4.9754 5.0223 5.0223 5.1783 5.1783 5.2044 5.2044 5.6574 5.6574 5.6642 5.6642 5.7373 5.7373 5.7398 5.7398 7.3754 7.3754 7.7348 7.7348 9.5243 9.5243 9.6386 9.6386 9.6910 9.6910 9.7935 9.7935 12.8413 12.8413 12.9466 12.9466 k = 0.0000 0.0000 0.3802 ( 2420 PWs) bands (ev): -3.0937 -3.0937 -2.9531 -2.9531 4.8851 4.8851 4.9250 4.9250 4.9452 4.9452 4.9905 4.9905 5.1939 5.1939 5.2057 5.2057 5.6767 5.6767 5.6834 5.6834 5.7166 5.7166 5.7211 5.7211 7.4536 7.4536 7.6342 7.6342 9.5555 9.5555 9.6127 9.6127 9.7195 9.7195 9.7707 9.7707 12.8768 12.8768 12.9295 12.9295 k = 0.0000 0.0000 0.3925 ( 2420 PWs) bands (ev): -3.0242 -3.0242 -3.0242 -3.0242 4.9151 4.9151 4.9151 4.9151 4.9578 4.9578 4.9578 4.9578 5.2026 5.2026 5.2026 5.2026 5.6964 5.6964 5.6964 5.6964 5.7023 5.7023 5.7023 5.7023 7.5402 7.5402 7.5402 7.5402 9.5850 9.5850 9.5850 9.5850 9.7461 9.7461 9.7461 9.7461 12.9062 12.9062 12.9062 12.9062 k = 0.0000 0.0000 0.3925 ( 2420 PWs) bands (ev): -3.0242 -3.0242 -3.0242 -3.0242 4.9151 4.9151 4.9151 4.9151 4.9578 4.9578 4.9578 4.9578 5.2026 5.2026 5.2026 5.2026 5.6964 5.6964 5.6964 5.6964 5.7023 5.7023 5.7023 5.7023 7.5402 7.5402 7.5402 7.5402 9.5850 9.5850 9.5850 9.5850 9.7461 9.7461 9.7461 9.7461 12.9062 12.9062 12.9062 12.9062 k = 0.0109 0.0063 0.3925 ( 2434 PWs) bands (ev): -3.0232 -3.0232 -3.0232 -3.0232 4.9134 4.9134 4.9134 4.9134 4.9564 4.9564 4.9564 4.9564 5.2034 5.2034 5.2034 5.2034 5.6954 5.6954 5.6954 5.6954 5.7032 5.7032 5.7032 5.7032 7.5400 7.5400 7.5400 7.5400 9.5813 9.5813 9.5813 9.5813 9.7423 9.7423 9.7423 9.7423 12.9079 12.9079 12.9079 12.9079 k = 0.0217 0.0126 0.3925 ( 2438 PWs) bands (ev): -3.0203 -3.0203 -3.0203 -3.0203 4.9083 4.9083 4.9083 4.9083 4.9532 4.9532 4.9532 4.9532 5.2059 5.2059 5.2059 5.2059 5.6933 5.6933 5.6933 5.6933 5.7051 5.7051 5.7051 5.7051 7.5395 7.5395 7.5395 7.5395 9.5701 9.5701 9.5701 9.5701 9.7315 9.7315 9.7315 9.7315 12.9127 12.9127 12.9127 12.9127 k = 0.0326 0.0188 0.3925 ( 2434 PWs) bands (ev): -3.0154 -3.0154 -3.0154 -3.0154 4.8986 4.8986 4.8986 4.8986 4.9494 4.9494 4.9494 4.9494 5.2099 5.2099 5.2099 5.2099 5.6909 5.6909 5.6909 5.6909 5.7072 5.7072 5.7072 5.7072 7.5385 7.5385 7.5385 7.5385 9.5516 9.5516 9.5516 9.5516 9.7142 9.7142 9.7142 9.7142 12.9200 12.9200 12.9200 12.9200 k = 0.0435 0.0251 0.3925 ( 2434 PWs) bands (ev): -3.0086 -3.0086 -3.0086 -3.0086 4.8835 4.8835 4.8835 4.8835 4.9462 4.9462 4.9462 4.9462 5.2148 5.2148 5.2148 5.2148 5.6883 5.6883 5.6883 5.6883 5.7095 5.7095 5.7095 5.7095 7.5368 7.5368 7.5368 7.5368 9.5256 9.5256 9.5256 9.5256 9.6914 9.6914 9.6914 9.6914 12.9287 12.9287 12.9287 12.9287 k = 0.0543 0.0314 0.3925 ( 2436 PWs) bands (ev): -2.9999 -2.9999 -2.9999 -2.9999 4.8629 4.8629 4.8629 4.8629 4.9441 4.9441 4.9441 4.9441 5.2205 5.2205 5.2205 5.2205 5.6856 5.6856 5.6856 5.6856 5.7118 5.7118 5.7118 5.7118 7.5342 7.5342 7.5342 7.5342 9.4925 9.4925 9.4925 9.4925 9.6641 9.6641 9.6641 9.6641 12.9378 12.9378 12.9378 12.9378 k = 0.0652 0.0377 0.3925 ( 2428 PWs) bands (ev): -2.9893 -2.9893 -2.9893 -2.9893 4.8376 4.8376 4.8376 4.8376 4.9427 4.9427 4.9427 4.9427 5.2265 5.2265 5.2265 5.2265 5.6828 5.6828 5.6828 5.6828 5.7141 5.7141 5.7141 5.7141 7.5301 7.5301 7.5301 7.5301 9.4531 9.4531 9.4531 9.4531 9.6332 9.6332 9.6332 9.6332 12.9459 12.9459 12.9459 12.9459 k = 0.0761 0.0439 0.3925 ( 2418 PWs) bands (ev): -2.9768 -2.9768 -2.9768 -2.9768 4.8081 4.8081 4.8081 4.8081 4.9420 4.9420 4.9420 4.9420 5.2327 5.2327 5.2327 5.2327 5.6800 5.6800 5.6800 5.6800 5.7165 5.7165 5.7165 5.7165 7.5242 7.5242 7.5242 7.5242 9.4083 9.4083 9.4083 9.4083 9.5995 9.5995 9.5995 9.5995 12.9521 12.9521 12.9521 12.9521 k = 0.0870 0.0502 0.3925 ( 2420 PWs) bands (ev): -2.9624 -2.9624 -2.9624 -2.9624 4.7749 4.7749 4.7749 4.7749 4.9414 4.9414 4.9414 4.9414 5.2389 5.2389 5.2389 5.2389 5.6770 5.6770 5.6770 5.6770 5.7189 5.7189 5.7189 5.7189 7.5159 7.5159 7.5159 7.5159 9.3595 9.3595 9.3595 9.3595 9.5635 9.5635 9.5635 9.5635 12.9555 12.9555 12.9555 12.9555 k = 0.0978 0.0565 0.3925 ( 2428 PWs) bands (ev): -2.9462 -2.9462 -2.9462 -2.9462 4.7382 4.7382 4.7382 4.7382 4.9410 4.9410 4.9410 4.9410 5.2450 5.2450 5.2450 5.2450 5.6740 5.6740 5.6740 5.6740 5.7213 5.7213 5.7213 5.7213 7.5047 7.5047 7.5047 7.5047 9.3082 9.3082 9.3082 9.3082 9.5253 9.5253 9.5253 9.5253 12.9558 12.9558 12.9558 12.9558 k = 0.1087 0.0628 0.3925 ( 2428 PWs) bands (ev): -2.9282 -2.9282 -2.9282 -2.9282 4.6985 4.6985 4.6985 4.6985 4.9407 4.9407 4.9407 4.9407 5.2508 5.2508 5.2508 5.2508 5.6710 5.6710 5.6710 5.6710 5.7237 5.7237 5.7237 5.7237 7.4899 7.4899 7.4899 7.4899 9.2562 9.2562 9.2562 9.2562 9.4853 9.4853 9.4853 9.4853 12.9528 12.9528 12.9528 12.9528 k = 0.1196 0.0690 0.3925 ( 2428 PWs) bands (ev): -2.9085 -2.9085 -2.9085 -2.9085 4.6559 4.6559 4.6559 4.6559 4.9405 4.9405 4.9405 4.9405 5.2565 5.2565 5.2565 5.2565 5.6680 5.6680 5.6680 5.6680 5.7263 5.7263 5.7263 5.7263 7.4711 7.4711 7.4711 7.4711 9.2049 9.2049 9.2049 9.2049 9.4438 9.4438 9.4438 9.4438 12.9470 12.9470 12.9470 12.9470 k = 0.1304 0.0753 0.3925 ( 2428 PWs) bands (ev): -2.8870 -2.8870 -2.8870 -2.8870 4.6105 4.6105 4.6105 4.6105 4.9404 4.9404 4.9404 4.9404 5.2619 5.2619 5.2619 5.2619 5.6649 5.6649 5.6649 5.6649 5.7290 5.7290 5.7290 5.7290 7.4477 7.4477 7.4477 7.4477 9.1556 9.1556 9.1556 9.1556 9.4008 9.4008 9.4008 9.4008 12.9387 12.9387 12.9387 12.9387 k = 0.1413 0.0816 0.3925 ( 2432 PWs) bands (ev): -2.8639 -2.8639 -2.8639 -2.8639 4.5626 4.5626 4.5626 4.5626 4.9402 4.9402 4.9402 4.9402 5.2671 5.2671 5.2671 5.2671 5.6619 5.6619 5.6619 5.6619 5.7318 5.7318 5.7318 5.7318 7.4193 7.4193 7.4193 7.4193 9.1095 9.1095 9.1095 9.1095 9.3568 9.3568 9.3568 9.3568 12.9285 12.9285 12.9285 12.9285 k = 0.1522 0.0879 0.3925 ( 2432 PWs) bands (ev): -2.8392 -2.8392 -2.8392 -2.8392 4.5122 4.5122 4.5122 4.5122 4.9400 4.9400 4.9400 4.9400 5.2719 5.2719 5.2719 5.2719 5.6589 5.6589 5.6589 5.6589 5.7347 5.7347 5.7347 5.7347 7.3857 7.3857 7.3857 7.3857 9.0675 9.0675 9.0675 9.0675 9.3120 9.3120 9.3120 9.3120 12.9172 12.9172 12.9172 12.9172 k = 0.1630 0.0941 0.3925 ( 2436 PWs) bands (ev): -2.8129 -2.8129 -2.8129 -2.8129 4.4596 4.4596 4.4596 4.4596 4.9398 4.9398 4.9398 4.9398 5.2765 5.2765 5.2765 5.2765 5.6559 5.6559 5.6559 5.6559 5.7377 5.7377 5.7377 5.7377 7.3468 7.3468 7.3468 7.3468 9.0301 9.0301 9.0301 9.0301 9.2668 9.2668 9.2668 9.2668 12.9054 12.9054 12.9054 12.9054 k = 0.1739 0.1004 0.3925 ( 2440 PWs) bands (ev): -2.7851 -2.7851 -2.7851 -2.7851 4.4049 4.4049 4.4049 4.4049 4.9396 4.9396 4.9396 4.9396 5.2808 5.2808 5.2808 5.2808 5.6530 5.6530 5.6530 5.6530 5.7409 5.7409 5.7409 5.7409 7.3027 7.3027 7.3027 7.3027 8.9975 8.9975 8.9975 8.9975 9.2216 9.2216 9.2216 9.2216 12.8937 12.8937 12.8937 12.8937 k = 0.1848 0.1067 0.3925 ( 2440 PWs) bands (ev): -2.7559 -2.7559 -2.7559 -2.7559 4.3483 4.3483 4.3483 4.3483 4.9393 4.9393 4.9393 4.9393 5.2849 5.2849 5.2849 5.2849 5.6502 5.6502 5.6502 5.6502 5.7442 5.7442 5.7442 5.7442 7.2538 7.2538 7.2538 7.2538 8.9695 8.9695 8.9695 8.9695 9.1770 9.1770 9.1770 9.1770 12.8827 12.8827 12.8827 12.8827 k = 0.1957 0.1130 0.3925 ( 2440 PWs) bands (ev): -2.7254 -2.7254 -2.7254 -2.7254 4.2898 4.2898 4.2898 4.2898 4.9390 4.9390 4.9390 4.9390 5.2886 5.2886 5.2886 5.2886 5.6476 5.6476 5.6476 5.6476 5.7478 5.7478 5.7478 5.7478 7.2006 7.2006 7.2006 7.2006 8.9454 8.9454 8.9454 8.9454 9.1338 9.1338 9.1338 9.1338 12.8728 12.8728 12.8728 12.8728 k = 0.2065 0.1192 0.3925 ( 2442 PWs) bands (ev): -2.6937 -2.6937 -2.6937 -2.6937 4.2297 4.2297 4.2297 4.2297 4.9386 4.9386 4.9386 4.9386 5.2919 5.2919 5.2919 5.2919 5.6450 5.6450 5.6450 5.6450 5.7515 5.7515 5.7515 5.7515 7.1438 7.1438 7.1438 7.1438 8.9239 8.9239 8.9239 8.9239 9.0930 9.0930 9.0930 9.0930 12.8646 12.8646 12.8646 12.8646 k = 0.2174 0.1255 0.3925 ( 2444 PWs) bands (ev): -2.6608 -2.6608 -2.6608 -2.6608 4.1681 4.1681 4.1681 4.1681 4.9381 4.9381 4.9381 4.9381 5.2950 5.2950 5.2950 5.2950 5.6427 5.6427 5.6427 5.6427 5.7554 5.7554 5.7554 5.7554 7.0840 7.0840 7.0840 7.0840 8.9030 8.9030 8.9030 8.9030 9.0564 9.0564 9.0564 9.0564 12.8582 12.8582 12.8582 12.8582 k = 0.2283 0.1318 0.3925 ( 2452 PWs) bands (ev): -2.6268 -2.6268 -2.6268 -2.6268 4.1052 4.1052 4.1052 4.1052 4.9375 4.9375 4.9375 4.9375 5.2976 5.2976 5.2976 5.2976 5.6405 5.6405 5.6405 5.6405 5.7595 5.7595 5.7595 5.7595 7.0220 7.0220 7.0220 7.0220 8.8802 8.8802 8.8802 8.8802 9.0264 9.0264 9.0264 9.0264 12.8541 12.8541 12.8541 12.8541 k = 0.2391 0.1381 0.3925 ( 2444 PWs) bands (ev): -2.5919 -2.5919 -2.5919 -2.5919 4.0412 4.0412 4.0412 4.0412 4.9370 4.9370 4.9370 4.9370 5.2999 5.2999 5.2999 5.2999 5.6388 5.6388 5.6388 5.6388 5.7639 5.7639 5.7639 5.7639 6.9587 6.9587 6.9587 6.9587 8.8532 8.8532 8.8532 8.8532 9.0048 9.0048 9.0048 9.0048 12.8524 12.8524 12.8524 12.8524 k = 0.2500 0.1443 0.3925 ( 2440 PWs) bands (ev): -2.5562 -2.5562 -2.5562 -2.5562 3.9762 3.9762 3.9762 3.9762 4.9363 4.9363 4.9363 4.9363 5.3018 5.3018 5.3018 5.3018 5.6372 5.6372 5.6372 5.6372 5.7684 5.7684 5.7684 5.7684 6.8947 6.8947 6.8947 6.8947 8.8211 8.8211 8.8211 8.8211 8.9920 8.9920 8.9920 8.9920 12.8532 12.8532 12.8532 12.8532 k = 0.2609 0.1506 0.3925 ( 2436 PWs) bands (ev): -2.5198 -2.5198 -2.5198 -2.5198 3.9106 3.9106 3.9106 3.9106 4.9356 4.9356 4.9356 4.9356 5.3032 5.3032 5.3032 5.3032 5.6360 5.6360 5.6360 5.6360 5.7732 5.7732 5.7732 5.7732 6.8306 6.8306 6.8306 6.8306 8.7852 8.7852 8.7852 8.7852 8.9864 8.9864 8.9864 8.9864 12.8566 12.8566 12.8566 12.8566 k = 0.2717 0.1569 0.3925 ( 2440 PWs) bands (ev): -2.4829 -2.4829 -2.4829 -2.4829 3.8445 3.8445 3.8445 3.8445 4.9347 4.9347 4.9347 4.9347 5.3041 5.3041 5.3041 5.3041 5.6352 5.6352 5.6352 5.6352 5.7780 5.7780 5.7780 5.7780 6.7670 6.7670 6.7670 6.7670 8.7471 8.7471 8.7471 8.7471 8.9861 8.9861 8.9861 8.9861 12.8628 12.8628 12.8628 12.8628 k = 0.2826 0.1632 0.3925 ( 2440 PWs) bands (ev): -2.4456 -2.4456 -2.4456 -2.4456 3.7783 3.7783 3.7783 3.7783 4.9338 4.9338 4.9338 4.9338 5.3045 5.3045 5.3045 5.3045 5.6347 5.6347 5.6347 5.6347 5.7830 5.7830 5.7830 5.7830 6.7046 6.7046 6.7046 6.7046 8.7082 8.7082 8.7082 8.7082 8.9894 8.9894 8.9894 8.9894 12.8717 12.8717 12.8717 12.8717 k = 0.2935 0.1694 0.3925 ( 2440 PWs) bands (ev): -2.4080 -2.4080 -2.4080 -2.4080 3.7121 3.7121 3.7121 3.7121 4.9329 4.9329 4.9329 4.9329 5.3045 5.3045 5.3045 5.3045 5.6347 5.6347 5.6347 5.6347 5.7882 5.7882 5.7882 5.7882 6.6436 6.6436 6.6436 6.6436 8.6692 8.6692 8.6692 8.6692 8.9952 8.9952 8.9952 8.9952 12.8833 12.8833 12.8833 12.8833 k = 0.3043 0.1757 0.3925 ( 2444 PWs) bands (ev): -2.3704 -2.3704 -2.3704 -2.3704 3.6462 3.6462 3.6462 3.6462 4.9319 4.9319 4.9319 4.9319 5.3039 5.3039 5.3039 5.3039 5.6351 5.6351 5.6351 5.6351 5.7935 5.7935 5.7935 5.7935 6.5844 6.5844 6.5844 6.5844 8.6307 8.6307 8.6307 8.6307 9.0028 9.0028 9.0028 9.0028 12.8975 12.8975 12.8975 12.8975 k = 0.3152 0.1820 0.3925 ( 2444 PWs) bands (ev): -2.3329 -2.3329 -2.3329 -2.3329 3.5811 3.5811 3.5811 3.5811 4.9309 4.9309 4.9309 4.9309 5.3028 5.3028 5.3028 5.3028 5.6361 5.6361 5.6361 5.6361 5.7989 5.7989 5.7989 5.7989 6.5274 6.5274 6.5274 6.5274 8.5932 8.5932 8.5932 8.5932 9.0114 9.0114 9.0114 9.0114 12.9141 12.9141 12.9141 12.9141 k = 0.3261 0.1883 0.3925 ( 2444 PWs) bands (ev): -2.2958 -2.2958 -2.2958 -2.2958 3.5169 3.5169 3.5169 3.5169 4.9299 4.9299 4.9299 4.9299 5.3013 5.3013 5.3013 5.3013 5.6375 5.6375 5.6375 5.6375 5.8043 5.8043 5.8043 5.8043 6.4729 6.4729 6.4729 6.4729 8.5569 8.5569 8.5569 8.5569 9.0208 9.0208 9.0208 9.0208 12.9331 12.9331 12.9331 12.9331 k = 0.3370 0.1945 0.3925 ( 2444 PWs) bands (ev): -2.2592 -2.2592 -2.2592 -2.2592 3.4541 3.4541 3.4541 3.4541 4.9288 4.9288 4.9288 4.9288 5.2993 5.2993 5.2993 5.2993 5.6394 5.6394 5.6394 5.6394 5.8098 5.8098 5.8098 5.8098 6.4209 6.4209 6.4209 6.4209 8.5221 8.5221 8.5221 8.5221 9.0306 9.0306 9.0306 9.0306 12.9541 12.9541 12.9541 12.9541 k = 0.3478 0.2008 0.3925 ( 2448 PWs) bands (ev): -2.2233 -2.2233 -2.2233 -2.2233 3.3929 3.3929 3.3929 3.3929 4.9277 4.9277 4.9277 4.9277 5.2969 5.2969 5.2969 5.2969 5.6418 5.6418 5.6418 5.6418 5.8153 5.8153 5.8153 5.8153 6.3716 6.3716 6.3716 6.3716 8.4888 8.4888 8.4888 8.4888 9.0405 9.0405 9.0405 9.0405 12.9769 12.9769 12.9769 12.9769 k = 0.3587 0.2071 0.3925 ( 2436 PWs) bands (ev): -2.1884 -2.1884 -2.1884 -2.1884 3.3339 3.3339 3.3339 3.3339 4.9266 4.9266 4.9266 4.9266 5.2942 5.2942 5.2942 5.2942 5.6447 5.6447 5.6447 5.6447 5.8209 5.8209 5.8209 5.8209 6.3253 6.3253 6.3253 6.3253 8.4573 8.4573 8.4573 8.4573 9.0502 9.0502 9.0502 9.0502 13.0013 13.0013 13.0013 13.0013 k = 0.3696 0.2134 0.3925 ( 2436 PWs) bands (ev): -2.1548 -2.1548 -2.1548 -2.1548 3.2772 3.2772 3.2772 3.2772 4.9256 4.9256 4.9256 4.9256 5.2912 5.2912 5.2912 5.2912 5.6481 5.6481 5.6481 5.6481 5.8264 5.8264 5.8264 5.8264 6.2817 6.2817 6.2817 6.2817 8.4276 8.4276 8.4276 8.4276 9.0597 9.0597 9.0597 9.0597 13.0269 13.0269 13.0269 13.0269 k = 0.3804 0.2196 0.3925 ( 2428 PWs) bands (ev): -2.1226 -2.1226 -2.1226 -2.1226 3.2232 3.2232 3.2232 3.2232 4.9245 4.9245 4.9245 4.9245 5.2880 5.2880 5.2880 5.2880 5.6519 5.6519 5.6519 5.6519 5.8320 5.8320 5.8320 5.8320 6.2411 6.2411 6.2411 6.2411 8.4000 8.4000 8.4000 8.4000 9.0687 9.0687 9.0687 9.0687 13.0532 13.0532 13.0532 13.0532 k = 0.3913 0.2259 0.3925 ( 2428 PWs) bands (ev): -2.0921 -2.0921 -2.0921 -2.0921 3.1725 3.1725 3.1725 3.1725 4.9235 4.9235 4.9235 4.9235 5.2846 5.2846 5.2846 5.2846 5.6559 5.6559 5.6559 5.6559 5.8374 5.8374 5.8374 5.8374 6.2034 6.2034 6.2034 6.2034 8.3744 8.3744 8.3744 8.3744 9.0773 9.0773 9.0773 9.0773 13.0799 13.0799 13.0799 13.0799 k = 0.4022 0.2322 0.3925 ( 2432 PWs) bands (ev): -2.0636 -2.0636 -2.0636 -2.0636 3.1252 3.1252 3.1252 3.1252 4.9226 4.9226 4.9226 4.9226 5.2812 5.2812 5.2812 5.2812 5.6602 5.6602 5.6602 5.6602 5.8426 5.8426 5.8426 5.8426 6.1687 6.1687 6.1687 6.1687 8.3510 8.3510 8.3510 8.3510 9.0852 9.0852 9.0852 9.0852 13.1064 13.1064 13.1064 13.1064 k = 0.4130 0.2385 0.3925 ( 2432 PWs) bands (ev): -2.0372 -2.0372 -2.0372 -2.0372 3.0818 3.0818 3.0818 3.0818 4.9217 4.9217 4.9217 4.9217 5.2779 5.2779 5.2779 5.2779 5.6647 5.6647 5.6647 5.6647 5.8479 5.8479 5.8479 5.8479 6.1369 6.1369 6.1369 6.1369 8.3298 8.3298 8.3298 8.3298 9.0924 9.0924 9.0924 9.0924 13.1323 13.1323 13.1323 13.1323 k = 0.4239 0.2447 0.3925 ( 2442 PWs) bands (ev): -2.0133 -2.0133 -2.0133 -2.0133 3.0426 3.0426 3.0426 3.0426 4.9208 4.9208 4.9208 4.9208 5.2747 5.2747 5.2747 5.2747 5.6692 5.6692 5.6692 5.6692 5.8529 5.8529 5.8529 5.8529 6.1081 6.1081 6.1081 6.1081 8.3109 8.3109 8.3109 8.3109 9.0988 9.0988 9.0988 9.0988 13.1569 13.1569 13.1569 13.1569 k = 0.4348 0.2510 0.3925 ( 2448 PWs) bands (ev): -1.9921 -1.9921 -1.9921 -1.9921 3.0079 3.0079 3.0079 3.0079 4.9200 4.9200 4.9200 4.9200 5.2717 5.2717 5.2717 5.2717 5.6736 5.6736 5.6736 5.6736 5.8578 5.8578 5.8578 5.8578 6.0823 6.0823 6.0823 6.0823 8.2945 8.2945 8.2945 8.2945 9.1045 9.1045 9.1045 9.1045 13.1799 13.1799 13.1799 13.1799 k = 0.4457 0.2573 0.3925 ( 2452 PWs) bands (ev): -1.9737 -1.9737 -1.9737 -1.9737 2.9780 2.9780 2.9780 2.9780 4.9193 4.9193 4.9193 4.9193 5.2690 5.2690 5.2690 5.2690 5.6779 5.6779 5.6779 5.6779 5.8625 5.8625 5.8625 5.8625 6.0599 6.0599 6.0599 6.0599 8.2804 8.2804 8.2804 8.2804 9.1093 9.1093 9.1093 9.1093 13.2004 13.2004 13.2004 13.2004 k = 0.4565 0.2636 0.3925 ( 2460 PWs) bands (ev): -1.9584 -1.9584 -1.9584 -1.9584 2.9531 2.9531 2.9531 2.9531 4.9188 4.9188 4.9188 4.9188 5.2667 5.2667 5.2667 5.2667 5.6815 5.6815 5.6815 5.6815 5.8668 5.8668 5.8668 5.8668 6.0407 6.0407 6.0407 6.0407 8.2689 8.2689 8.2689 8.2689 9.1133 9.1133 9.1133 9.1133 13.2182 13.2182 13.2182 13.2182 k = 0.4674 0.2698 0.3925 ( 2464 PWs) bands (ev): -1.9463 -1.9463 -1.9463 -1.9463 2.9336 2.9336 2.9336 2.9336 4.9183 4.9183 4.9183 4.9183 5.2648 5.2648 5.2648 5.2648 5.6847 5.6847 5.6847 5.6847 5.8708 5.8708 5.8708 5.8708 6.0251 6.0251 6.0251 6.0251 8.2599 8.2599 8.2599 8.2599 9.1164 9.1164 9.1164 9.1164 13.2325 13.2325 13.2325 13.2325 k = 0.4783 0.2761 0.3925 ( 2460 PWs) bands (ev): -1.9376 -1.9376 -1.9376 -1.9376 2.9195 2.9195 2.9195 2.9195 4.9180 4.9180 4.9180 4.9180 5.2635 5.2635 5.2635 5.2635 5.6871 5.6871 5.6871 5.6871 5.8740 5.8740 5.8740 5.8740 6.0135 6.0135 6.0135 6.0135 8.2534 8.2534 8.2534 8.2534 9.1187 9.1187 9.1187 9.1187 13.2431 13.2431 13.2431 13.2431 k = 0.4891 0.2824 0.3925 ( 2456 PWs) bands (ev): -1.9323 -1.9323 -1.9323 -1.9323 2.9110 2.9110 2.9110 2.9110 4.9179 4.9179 4.9179 4.9179 5.2627 5.2627 5.2627 5.2627 5.6887 5.6887 5.6887 5.6887 5.8761 5.8761 5.8761 5.8761 6.0063 6.0063 6.0063 6.0063 8.2495 8.2495 8.2495 8.2495 9.1200 9.1200 9.1200 9.1200 13.2496 13.2496 13.2496 13.2496 k = 0.5000 0.2887 0.3925 ( 2456 PWs) bands (ev): -1.9306 -1.9306 -1.9306 -1.9306 2.9081 2.9081 2.9081 2.9081 4.9178 4.9178 4.9178 4.9178 5.2624 5.2624 5.2624 5.2624 5.6892 5.6892 5.6892 5.6892 5.8769 5.8769 5.8769 5.8769 6.0039 6.0039 6.0039 6.0039 8.2482 8.2482 8.2482 8.2482 9.1205 9.1205 9.1205 9.1205 13.2518 13.2518 13.2518 13.2518 k = 0.5000 0.2887 0.3925 ( 2456 PWs) bands (ev): -1.9306 -1.9306 -1.9306 -1.9306 2.9081 2.9081 2.9081 2.9081 4.9178 4.9178 4.9178 4.9178 5.2624 5.2624 5.2624 5.2624 5.6892 5.6892 5.6892 5.6892 5.8769 5.8769 5.8769 5.8769 6.0039 6.0039 6.0039 6.0039 8.2482 8.2482 8.2482 8.2482 9.1205 9.1205 9.1205 9.1205 13.2518 13.2518 13.2518 13.2518 k = 0.4938 0.2994 0.3925 ( 2456 PWs) bands (ev): -1.9303 -1.9303 -1.9300 -1.9300 2.9092 2.9092 2.9096 2.9096 4.9131 4.9131 4.9193 4.9193 5.2588 5.2588 5.2657 5.2657 5.6853 5.6853 5.6928 5.6928 5.8686 5.8686 5.8851 5.8851 6.0000 6.0000 6.0080 6.0080 8.2171 8.2171 8.2299 8.2299 9.1384 9.1384 9.1558 9.1558 13.2524 13.2524 13.2568 13.2568 k = 0.4877 0.3101 0.3925 ( 2460 PWs) bands (ev): -1.9291 -1.9291 -1.9286 -1.9286 2.9127 2.9127 2.9135 2.9135 4.9053 4.9053 4.9176 4.9176 5.2549 5.2549 5.2687 5.2687 5.6813 5.6813 5.6961 5.6961 5.8604 5.8604 5.8932 5.8932 5.9964 5.9964 6.0124 6.0124 8.1462 8.1462 8.1679 8.1679 9.2039 9.2039 9.2347 9.2347 13.2587 13.2587 13.2675 13.2675 k = 0.4815 0.3208 0.3925 ( 2452 PWs) bands (ev): -1.9272 -1.9272 -1.9263 -1.9263 2.9188 2.9188 2.9200 2.9200 4.8945 4.8945 4.9126 4.9126 5.2509 5.2509 5.2715 5.2715 5.6770 5.6770 5.6992 5.6992 5.8522 5.8522 5.9010 5.9010 5.9934 5.9934 6.0169 6.0169 8.0507 8.0507 8.0771 8.0771 9.3018 9.3018 9.3421 9.3421 13.2707 13.2707 13.2839 13.2839 k = 0.4753 0.3314 0.3925 ( 2444 PWs) bands (ev): -1.9244 -1.9244 -1.9232 -1.9232 2.9273 2.9273 2.9289 2.9289 4.8804 4.8804 4.9040 4.9040 5.2469 5.2469 5.2739 5.2739 5.6727 5.6727 5.7018 5.7018 5.8441 5.8441 5.9082 5.9082 5.9912 5.9912 6.0217 6.0217 7.9422 7.9422 7.9707 7.9707 9.4191 9.4191 9.4661 9.4661 13.2885 13.2885 13.3062 13.3062 k = 0.4691 0.3421 0.3925 ( 2440 PWs) bands (ev): -1.9207 -1.9207 -1.9193 -1.9193 2.9383 2.9383 2.9404 2.9404 4.8632 4.8632 4.8917 4.8917 5.2429 5.2429 5.2760 5.2760 5.6682 5.6682 5.7040 5.7040 5.8360 5.8360 5.9143 5.9143 5.9902 5.9902 6.0267 6.0267 7.8279 7.8279 7.8569 7.8569 9.5471 9.5471 9.5995 9.5995 13.3123 13.3123 13.3345 13.3345 k = 0.4630 0.3528 0.3925 ( 2440 PWs) bands (ev): -1.9164 -1.9164 -1.9147 -1.9147 2.9518 2.9518 2.9543 2.9543 4.8426 4.8426 4.8755 4.8755 5.2388 5.2388 5.2776 5.2776 5.6636 5.6636 5.7057 5.7057 5.8279 5.8279 5.9189 5.9189 5.9909 5.9909 6.0319 6.0319 7.7121 7.7121 7.7407 7.7407 9.6807 9.6807 9.7377 9.7377 13.3422 13.3422 13.3690 13.3690 k = 0.4568 0.3635 0.3925 ( 2440 PWs) bands (ev): -1.9113 -1.9113 -1.9093 -1.9093 2.9677 2.9677 2.9706 2.9706 4.8186 4.8186 4.8553 4.8553 5.2348 5.2348 5.2789 5.2789 5.6590 5.6590 5.7069 5.7069 5.8198 5.8198 5.9215 5.9215 5.9937 5.9937 6.0374 6.0374 7.5975 7.5975 7.6252 7.6252 9.8167 9.8167 9.8779 9.8779 13.3784 13.3784 13.4098 13.4098 k = 0.4506 0.3742 0.3925 ( 2440 PWs) bands (ev): -1.9055 -1.9055 -1.9032 -1.9032 2.9861 2.9861 2.9894 2.9894 4.7911 4.7911 4.8309 4.8309 5.2308 5.2308 5.2798 5.2798 5.6544 5.6544 5.7076 5.7076 5.8117 5.8117 5.9218 5.9218 5.9990 5.9990 6.0433 6.0433 7.4860 7.4860 7.5123 7.5123 9.9527 9.9527 10.0178 10.0178 13.4212 13.4212 13.4572 13.4572 k = 0.4444 0.3849 0.3925 ( 2448 PWs) bands (ev): -1.8990 -1.8990 -1.8965 -1.8965 3.0069 3.0069 3.0106 3.0106 4.7599 4.7599 4.8021 4.8021 5.2269 5.2269 5.2804 5.2804 5.6497 5.6497 5.7077 5.7077 5.8035 5.8035 5.9201 5.9201 6.0064 6.0064 6.0494 6.0494 7.3787 7.3787 7.4033 7.4033 10.0870 10.0870 10.1560 10.1560 13.4709 13.4709 13.5115 13.5115 k = 0.4383 0.3956 0.3925 ( 2446 PWs) bands (ev): -1.8920 -1.8920 -1.8893 -1.8893 3.0301 3.0301 3.0342 3.0342 4.7250 4.7250 4.7689 4.7689 5.2232 5.2232 5.2805 5.2805 5.6451 5.6451 5.7074 5.7074 5.7953 5.7953 5.9170 5.9170 6.0157 6.0157 6.0560 6.0560 7.2766 7.2766 7.2993 7.2993 10.2183 10.2183 10.2910 10.2910 13.5275 13.5275 13.5726 13.5726 k = 0.4321 0.4063 0.3925 ( 2446 PWs) bands (ev): -1.8845 -1.8845 -1.8815 -1.8815 3.0556 3.0556 3.0601 3.0601 4.6863 4.6863 4.7313 4.7313 5.2196 5.2196 5.2804 5.2804 5.6405 5.6405 5.7064 5.7064 5.7872 5.7872 5.9127 5.9127 6.0262 6.0262 6.0630 6.0630 7.1804 7.1804 7.2008 7.2008 10.3454 10.3454 10.4217 10.4217 13.5913 13.5913 13.6409 13.6409 k = 0.4259 0.4170 0.3925 ( 2446 PWs) bands (ev): -1.8766 -1.8766 -1.8733 -1.8733 3.0835 3.0835 3.0884 3.0884 4.6437 4.6437 4.6893 4.6893 5.2161 5.2161 5.2800 5.2800 5.6360 5.6360 5.7050 5.7050 5.7791 5.7791 5.9078 5.9078 6.0377 6.0377 6.0702 6.0702 7.0907 7.0907 7.1085 7.1085 10.4672 10.4672 10.5471 10.5471 13.6625 13.6625 13.7164 13.7164 k = 0.4198 0.4277 0.3925 ( 2446 PWs) bands (ev): -1.8683 -1.8683 -1.8648 -1.8648 3.1137 3.1137 3.1190 3.1190 4.5973 4.5973 4.6429 4.6429 5.2128 5.2128 5.2792 5.2792 5.6316 5.6316 5.7030 5.7030 5.7711 5.7711 5.9023 5.9023 6.0500 6.0500 6.0778 6.0778 7.0077 7.0077 7.0226 7.0226 10.5830 10.5830 10.6662 10.6662 13.7410 13.7410 13.7989 13.7989 k = 0.4136 0.4384 0.3925 ( 2448 PWs) bands (ev): -1.8597 -1.8597 -1.8560 -1.8560 3.1461 3.1461 3.1518 3.1518 4.5472 4.5472 4.5924 4.5924 5.2095 5.2095 5.2782 5.2782 5.6273 5.6273 5.7007 5.7007 5.7633 5.7633 5.8965 5.8965 6.0628 6.0628 6.0856 6.0856 6.9317 6.9317 6.9433 6.9433 10.6919 10.6919 10.7782 10.7782 13.8266 13.8266 13.8884 13.8884 k = 0.4074 0.4491 0.3925 ( 2440 PWs) bands (ev): -1.8510 -1.8510 -1.8471 -1.8471 3.1807 3.1807 3.1868 3.1868 4.4936 4.4936 4.5382 4.5382 5.2066 5.2066 5.2771 5.2771 5.6233 5.6233 5.6980 5.6980 5.7559 5.7559 5.8908 5.8908 6.0762 6.0762 6.0937 6.0937 6.8626 6.8626 6.8705 6.8705 10.7934 10.7934 10.8825 10.8825 13.9192 13.9192 13.9846 13.9846 k = 0.4012 0.4597 0.3925 ( 2440 PWs) bands (ev): -1.8422 -1.8422 -1.8381 -1.8381 3.2175 3.2175 3.2239 3.2239 4.4369 4.4369 4.4806 4.4806 5.2036 5.2036 5.2757 5.2757 5.6195 5.6195 5.6951 5.6951 5.7487 5.7487 5.8849 5.8849 6.0898 6.0898 6.1019 6.1019 6.8006 6.8006 6.8044 6.8044 10.8869 10.8869 10.9786 10.9786 14.0183 14.0183 14.0868 14.0868 k = 0.3951 0.4704 0.3925 ( 2436 PWs) bands (ev): -1.8335 -1.8335 -1.8292 -1.8292 3.2563 3.2563 3.2630 3.2630 4.3774 4.3774 4.4200 4.4200 5.2009 5.2009 5.2742 5.2742 5.6159 5.6159 5.6920 5.6920 5.7419 5.7419 5.8792 5.8792 6.1036 6.1036 6.1101 6.1101 6.7446 6.7446 6.7453 6.7453 10.9723 10.9723 11.0662 11.0662 14.1232 14.1232 14.1946 14.1946 k = 0.3889 0.4811 0.3925 ( 2440 PWs) bands (ev): -1.8250 -1.8250 -1.8205 -1.8205 3.2972 3.2972 3.3042 3.3042 4.3155 4.3155 4.3571 4.3571 5.1982 5.1982 5.2725 5.2725 5.6126 5.6126 5.6890 5.6890 5.7354 5.7354 5.8737 5.8737 6.1174 6.1174 6.1181 6.1181 6.6909 6.6909 6.6965 6.6965 11.0492 11.0492 11.1450 11.1450 14.2330 14.2330 14.3070 14.3070 k = 0.3827 0.4918 0.3925 ( 2436 PWs) bands (ev): -1.8168 -1.8168 -1.8121 -1.8121 3.3400 3.3400 3.3471 3.3471 4.2520 4.2520 4.2926 4.2926 5.1958 5.1958 5.2708 5.2708 5.6097 5.6097 5.6861 5.6861 5.7294 5.7294 5.8685 5.8685 6.1260 6.1260 6.1312 6.1312 6.6432 6.6432 6.6540 6.6540 11.1175 11.1175 11.2150 11.2150 14.3469 14.3469 14.4231 14.4231 k = 0.3765 0.5025 0.3925 ( 2428 PWs) bands (ev): -1.8090 -1.8090 -1.8041 -1.8041 3.3847 3.3847 3.3918 3.3918 4.1873 4.1873 4.2270 4.2270 5.1936 5.1936 5.2692 5.2692 5.6071 5.6071 5.6836 5.6836 5.7238 5.7238 5.8637 5.8637 6.1335 6.1335 6.1447 6.1447 6.6012 6.6012 6.6175 6.6175 11.1773 11.1773 11.2760 11.2760 14.4636 14.4636 14.5419 14.5419 k = 0.3704 0.5132 0.3925 ( 2428 PWs) bands (ev): -1.8017 -1.8017 -1.7967 -1.7967 3.4311 3.4311 3.4379 3.4379 4.1220 4.1220 4.1612 4.1612 5.1916 5.1916 5.2676 5.2676 5.6048 5.6048 5.6816 5.6816 5.7185 5.7185 5.8593 5.8593 6.1403 6.1403 6.1576 6.1576 6.5645 6.5645 6.5866 6.5866 11.2286 11.2286 11.3283 11.3283 14.5817 14.5817 14.6620 14.6620 k = 0.3642 0.5239 0.3925 ( 2432 PWs) bands (ev): -1.7952 -1.7952 -1.7901 -1.7901 3.4790 3.4790 3.4852 3.4852 4.0569 4.0569 4.0960 4.0960 5.1898 5.1898 5.2660 5.2660 5.6029 5.6029 5.6802 5.6802 5.7135 5.7135 5.8554 5.8554 6.1464 6.1464 6.1697 6.1697 6.5333 6.5333 6.5612 6.5612 11.2715 11.2715 11.3720 11.3720 14.6997 14.6997 14.7824 14.7824 k = 0.3580 0.5346 0.3925 ( 2426 PWs) bands (ev): -1.7896 -1.7896 -1.7844 -1.7844 3.5282 3.5282 3.5332 3.5332 3.9927 3.9927 4.0325 4.0325 5.1883 5.1883 5.2647 5.2647 5.6014 5.6014 5.6795 5.6795 5.7089 5.7089 5.8522 5.8522 6.1516 6.1516 6.1807 6.1807 6.5074 6.5074 6.5409 6.5409 11.3061 11.3061 11.4072 11.4072 14.8159 14.8159 14.9017 14.9017 k = 0.3519 0.5453 0.3925 ( 2422 PWs) bands (ev): -1.7849 -1.7849 -1.7796 -1.7796 3.5785 3.5785 3.5809 3.5809 3.9302 3.9302 3.9720 3.9720 5.1872 5.1872 5.2636 5.2636 5.6003 5.6003 5.6796 5.6796 5.7047 5.7047 5.8496 5.8496 6.1556 6.1556 6.1898 6.1898 6.4870 6.4870 6.5256 6.5256 11.3327 11.3327 11.4342 11.4342 14.9278 14.9278 15.0189 15.0189 k = 0.3457 0.5560 0.3925 ( 2418 PWs) bands (ev): -1.7814 -1.7814 -1.7761 -1.7761 3.6262 3.6262 3.6288 3.6288 3.8707 3.8707 3.9171 3.9171 5.1863 5.1863 5.2628 5.2628 5.5995 5.5995 5.6803 5.6803 5.7009 5.7009 5.8476 5.8476 6.1585 6.1585 6.1968 6.1968 6.4724 6.4724 6.5150 6.5150 11.3515 11.3515 11.4532 11.4532 15.0311 15.0311 15.1327 15.1327 k = 0.3395 0.5667 0.3925 ( 2418 PWs) bands (ev): -1.7792 -1.7792 -1.7739 -1.7739 3.6636 3.6636 3.6763 3.6763 3.8175 3.8175 3.8739 3.8739 5.1857 5.1857 5.2622 5.2622 5.5990 5.5990 5.6813 5.6813 5.6980 5.6980 5.8464 5.8464 6.1602 6.1602 6.2011 6.2011 6.4636 6.4636 6.5088 6.5088 11.3625 11.3625 11.4644 11.4644 15.1155 15.1155 15.2419 15.2419 k = 0.3333 0.5774 0.3925 ( 2418 PWs) bands (ev): -1.7785 -1.7785 -1.7731 -1.7731 3.6797 3.6797 3.7030 3.7030 3.7888 3.7888 3.8557 3.8557 5.1856 5.1856 5.2621 5.2621 5.5989 5.5989 5.6819 5.6819 5.6968 5.6968 5.8460 5.8460 6.1607 6.1607 6.2025 6.2025 6.4608 6.4608 6.5068 6.5068 11.3661 11.3661 11.4681 11.4681 15.1524 15.1524 15.3307 15.3307 k = 0.3333 0.5774 0.3925 ( 2418 PWs) bands (ev): -1.7785 -1.7785 -1.7731 -1.7731 3.6797 3.6797 3.7030 3.7030 3.7888 3.7888 3.8557 3.8557 5.1856 5.1856 5.2621 5.2621 5.5989 5.5989 5.6819 5.6819 5.6968 5.6968 5.8460 5.8460 6.1607 6.1607 6.2025 6.2025 6.4608 6.4608 6.5068 6.5068 11.3661 11.3661 11.4681 11.4681 15.1524 15.1524 15.3307 15.3307 k = 0.3270 0.5665 0.3925 ( 2418 PWs) bands (ev): -1.7793 -1.7793 -1.7739 -1.7739 3.6637 3.6637 3.6764 3.6764 3.8175 3.8175 3.8739 3.8739 5.1858 5.1858 5.2623 5.2623 5.5990 5.5990 5.6811 5.6811 5.6983 5.6983 5.8465 5.8465 6.1602 6.1602 6.2011 6.2011 6.4636 6.4636 6.5088 6.5088 11.3625 11.3625 11.4644 11.4644 15.1163 15.1163 15.2435 15.2435 k = 0.3208 0.5556 0.3925 ( 2422 PWs) bands (ev): -1.7819 -1.7819 -1.7766 -1.7766 3.6287 3.6287 3.6318 3.6318 3.8686 3.8686 3.9156 3.9156 5.1864 5.1864 5.2629 5.2629 5.5994 5.5994 5.6789 5.6789 5.7024 5.7024 5.8478 5.8478 6.1590 6.1590 6.1974 6.1974 6.4716 6.4716 6.5143 6.5143 11.3516 11.3516 11.4534 11.4534 15.0391 15.0391 15.1429 15.1429 k = 0.3145 0.5447 0.3925 ( 2422 PWs) bands (ev): -1.7864 -1.7864 -1.7811 -1.7811 3.5871 3.5871 3.5887 3.5887 3.9243 3.9243 3.9670 3.9670 5.1874 5.1874 5.2640 5.2640 5.6001 5.6001 5.6761 5.6761 5.7085 5.7085 5.8501 5.8501 6.1575 6.1575 6.1923 6.1923 6.4842 6.4842 6.5232 6.5232 11.3339 11.3339 11.4355 11.4355 14.9496 14.9496 15.0439 15.0439 k = 0.3082 0.5338 0.3925 ( 2426 PWs) bands (ev): -1.7929 -1.7929 -1.7877 -1.7877 3.5457 3.5457 3.5495 3.5495 3.9812 3.9812 4.0223 4.0223 5.1889 5.1889 5.2655 5.2655 5.6009 5.6009 5.6730 5.6730 5.7160 5.7160 5.8533 5.8533 6.1559 6.1559 6.1863 6.1863 6.5005 6.5005 6.5351 6.5351 11.3096 11.3096 11.4109 11.4109 14.8569 14.8569 14.9469 14.9469 k = 0.3019 0.5229 0.3925 ( 2426 PWs) bands (ev): -1.8014 -1.8014 -1.7964 -1.7964 3.5084 3.5084 3.5132 3.5132 4.0386 4.0386 4.0794 4.0794 5.1909 5.1909 5.2675 5.2675 5.6019 5.6019 5.6701 5.6701 5.7248 5.7248 5.8573 5.8573 6.1548 6.1548 6.1803 6.1803 6.5200 6.5200 6.5496 6.5496 11.2791 11.2791 11.3801 11.3801 14.7641 14.7641 14.8521 14.8521 k = 0.2956 0.5120 0.3925 ( 2426 PWs) bands (ev): -1.8122 -1.8122 -1.8072 -1.8072 3.4758 3.4758 3.4808 3.4808 4.0958 4.0958 4.1372 4.1372 5.1933 5.1933 5.2699 5.2699 5.6030 5.6030 5.6672 5.6672 5.7345 5.7345 5.8622 5.8622 6.1546 6.1546 6.1751 6.1751 6.5423 6.5423 6.5667 6.5667 11.2428 11.2428 11.3434 11.3434 14.6725 14.6725 14.7595 14.7595 k = 0.2893 0.5011 0.3925 ( 2426 PWs) bands (ev): -1.8251 -1.8251 -1.8203 -1.8203 3.4480 3.4480 3.4530 3.4530 4.1525 4.1525 4.1949 4.1949 5.1962 5.1962 5.2727 5.2727 5.6041 5.6041 5.6644 5.6644 5.7450 5.7450 5.8675 5.8675 6.1559 6.1559 6.1714 6.1714 6.5671 6.5671 6.5861 6.5861 11.2011 11.2011 11.3012 11.3012 14.5825 14.5825 14.6691 14.6691 k = 0.2830 0.4902 0.3925 ( 2430 PWs) bands (ev): -1.8402 -1.8402 -1.8356 -1.8356 3.4254 3.4254 3.4300 3.4300 4.2082 4.2082 4.2520 4.2520 5.1995 5.1995 5.2759 5.2759 5.6053 5.6053 5.6618 5.6618 5.7560 5.7560 5.8733 5.8733 6.1592 6.1592 6.1696 6.1696 6.5941 6.5941 6.6076 6.6076 11.1545 11.1545 11.2541 11.2541 14.4945 14.4945 14.5809 14.5809 k = 0.2767 0.4793 0.3925 ( 2424 PWs) bands (ev): -1.8576 -1.8576 -1.8532 -1.8532 3.4079 3.4079 3.4120 3.4120 4.2625 4.2625 4.3081 4.3081 5.2034 5.2034 5.2795 5.2795 5.6065 5.6065 5.6595 5.6595 5.7672 5.7672 5.8789 5.8789 6.1651 6.1651 6.1708 6.1708 6.6235 6.6235 6.6314 6.6314 11.1033 11.1033 11.2023 11.2023 14.4086 14.4086 14.4948 14.4948 k = 0.2704 0.4684 0.3925 ( 2436 PWs) bands (ev): -1.8773 -1.8773 -1.8730 -1.8730 3.3957 3.3957 3.3992 3.3992 4.3153 4.3153 4.3627 4.3627 5.2076 5.2076 5.2833 5.2833 5.6076 5.6076 5.6572 5.6572 5.7780 5.7780 5.8839 5.8839 6.1744 6.1744 6.1755 6.1755 6.6550 6.6550 6.6573 6.6573 11.0480 11.0480 11.1465 11.1465 14.3248 14.3248 14.4109 14.4109 k = 0.2642 0.4575 0.3925 ( 2444 PWs) bands (ev): -1.8990 -1.8990 -1.8949 -1.8949 3.3888 3.3888 3.3915 3.3915 4.3660 4.3660 4.4154 4.4154 5.2122 5.2122 5.2872 5.2872 5.6087 5.6087 5.6552 5.6552 5.7881 5.7881 5.8879 5.8879 6.1846 6.1846 6.1877 6.1877 6.6854 6.6854 6.6888 6.6888 10.9891 10.9891 11.0869 11.0869 14.2432 14.2432 14.3291 14.3291 k = 0.2579 0.4466 0.3925 ( 2444 PWs) bands (ev): -1.9229 -1.9229 -1.9190 -1.9190 3.3870 3.3870 3.3890 3.3890 4.4145 4.4145 4.4660 4.4660 5.2171 5.2171 5.2914 5.2914 5.6097 5.6097 5.6534 5.6534 5.7970 5.7970 5.8904 5.8904 6.1987 6.1987 6.2057 6.2057 6.7160 6.7160 6.7252 6.7252 10.9270 10.9270 11.0242 11.0242 14.1638 14.1638 14.2494 14.2494 k = 0.2516 0.4357 0.3925 ( 2452 PWs) bands (ev): -1.9488 -1.9488 -1.9451 -1.9451 3.3905 3.3905 3.3916 3.3916 4.4606 4.4606 4.5139 4.5139 5.2223 5.2223 5.2954 5.2954 5.6106 5.6106 5.6517 5.6517 5.8044 5.8044 5.8912 5.8912 6.2181 6.2181 6.2287 6.2287 6.7490 6.7490 6.7641 6.7641 10.8621 10.8621 10.9588 10.9588 14.0866 14.0866 14.1719 14.1719 k = 0.2453 0.4248 0.3925 ( 2452 PWs) bands (ev): -1.9766 -1.9766 -1.9732 -1.9732 3.3989 3.3989 3.3992 3.3992 4.5040 4.5040 4.5592 4.5592 5.2278 5.2278 5.2995 5.2995 5.6114 5.6114 5.6504 5.6504 5.8098 5.8098 5.8901 5.8901 6.2430 6.2430 6.2571 6.2571 6.7847 6.7847 6.8058 6.8058 10.7949 10.7949 10.8910 10.8910 14.0116 14.0116 14.0965 14.0965 k = 0.2390 0.4139 0.3925 ( 2448 PWs) bands (ev): -2.0062 -2.0062 -2.0030 -2.0030 3.4117 3.4117 3.4122 3.4122 4.5446 4.5446 4.6015 4.6015 5.2334 5.2334 5.3035 5.3035 5.6122 5.6122 5.6493 5.6493 5.8134 5.8134 5.8874 5.8874 6.2731 6.2731 6.2907 6.2907 6.8234 6.8234 6.8505 6.8505 10.7259 10.7259 10.8214 10.8214 13.9389 13.9389 14.0233 14.0233 k = 0.2327 0.4031 0.3925 ( 2440 PWs) bands (ev): -2.0374 -2.0374 -2.0344 -2.0344 3.4288 3.4288 3.4302 3.4302 4.5824 4.5824 4.6407 4.6407 5.2392 5.2392 5.3073 5.3073 5.6129 5.6129 5.6485 5.6485 5.8150 5.8150 5.8833 5.8833 6.3080 6.3080 6.3293 6.3293 6.8653 6.8653 6.8986 6.8986 10.6554 10.6554 10.7504 10.7504 13.8684 13.8684 13.9523 13.9523 k = 0.2264 0.3922 0.3925 ( 2438 PWs) bands (ev): -2.0701 -2.0701 -2.0673 -2.0673 3.4505 3.4505 3.4527 3.4527 4.6174 4.6174 4.6768 4.6768 5.2449 5.2449 5.3108 5.3108 5.6136 5.6136 5.6479 5.6479 5.8150 5.8150 5.8778 5.8778 6.3473 6.3473 6.3722 6.3722 6.9107 6.9107 6.9502 6.9502 10.5837 10.5837 10.6783 10.6783 13.8003 13.8003 13.8835 13.8835 k = 0.2201 0.3813 0.3925 ( 2442 PWs) bands (ev): -2.1042 -2.1042 -2.1016 -2.1016 3.4763 3.4763 3.4794 3.4794 4.6496 4.6496 4.7097 4.7097 5.2504 5.2504 5.3138 5.3138 5.6141 5.6141 5.6474 5.6474 5.8135 5.8135 5.8714 5.8714 6.3903 6.3903 6.4189 6.4189 6.9601 6.9601 7.0056 7.0056 10.5114 10.5114 10.6056 10.6056 13.7345 13.7345 13.8170 13.8170 k = 0.2138 0.3704 0.3925 ( 2446 PWs) bands (ev): -2.1394 -2.1394 -2.1370 -2.1370 3.5062 3.5062 3.5101 3.5101 4.6790 4.6790 4.7397 4.7397 5.2558 5.2558 5.3165 5.3165 5.6146 5.6146 5.6472 5.6472 5.8108 5.8108 5.8644 5.8644 6.4363 6.4363 6.4685 6.4685 7.0138 7.0138 7.0651 7.0651 10.4386 10.4386 10.5326 10.5326 13.6710 13.6710 13.7528 13.7528 k = 0.2075 0.3595 0.3925 ( 2454 PWs) bands (ev): -2.1756 -2.1756 -2.1734 -2.1734 3.5399 3.5399 3.5447 3.5447 4.7059 4.7059 4.7667 4.7667 5.2609 5.2609 5.3187 5.3187 5.6151 5.6151 5.6470 5.6470 5.8072 5.8072 5.8568 5.8568 6.4848 6.4848 6.5202 6.5202 7.0720 7.0720 7.1289 7.1289 10.3659 10.3659 10.4597 10.4597 13.6101 13.6101 13.6911 13.6911 k = 0.2013 0.3486 0.3925 ( 2458 PWs) bands (ev): -2.2126 -2.2126 -2.2106 -2.2106 3.5771 3.5771 3.5826 3.5826 4.7304 4.7304 4.7910 4.7910 5.2658 5.2658 5.3205 5.3205 5.6156 5.6156 5.6472 5.6472 5.8029 5.8029 5.8490 5.8490 6.5352 6.5352 6.5734 6.5734 7.1352 7.1352 7.1971 7.1971 10.2935 10.2935 10.3872 10.3872 13.5516 13.5516 13.6317 13.6317 k = 0.1950 0.3377 0.3925 ( 2452 PWs) bands (ev): -2.2502 -2.2502 -2.2484 -2.2484 3.6175 3.6175 3.6238 3.6238 4.7527 4.7527 4.8128 4.8128 5.2703 5.2703 5.3219 5.3219 5.6162 5.6162 5.6475 5.6475 5.7981 5.7981 5.8411 5.8411 6.5870 6.5870 6.6274 6.6274 7.2034 7.2034 7.2700 7.2700 10.2217 10.2217 10.3155 10.3155 13.4956 13.4956 13.5749 13.5749 k = 0.1887 0.3268 0.3925 ( 2444 PWs) bands (ev): -2.2882 -2.2882 -2.2866 -2.2866 3.6608 3.6608 3.6679 3.6679 4.7729 4.7729 4.8323 4.8323 5.2743 5.2743 5.3227 5.3227 5.6168 5.6168 5.6480 5.6480 5.7930 5.7930 5.8332 5.8332 6.6398 6.6398 6.6816 6.6816 7.2766 7.2766 7.3473 7.3473 10.1510 10.1510 10.2449 10.2449 13.4422 13.4422 13.5205 13.5205 k = 0.1824 0.3159 0.3925 ( 2444 PWs) bands (ev): -2.3266 -2.3266 -2.3251 -2.3251 3.7067 3.7067 3.7146 3.7146 4.7911 4.7911 4.8496 4.8496 5.2778 5.2778 5.3230 5.3230 5.6175 5.6175 5.6486 5.6486 5.7877 5.7877 5.8254 5.8254 6.6930 6.6930 6.7356 6.7356 7.3548 7.3548 7.4290 7.4290 10.0815 10.0815 10.1758 10.1758 13.3915 13.3915 13.4688 13.4688 k = 0.1761 0.3050 0.3925 ( 2440 PWs) bands (ev): -2.3651 -2.3651 -2.3637 -2.3637 3.7550 3.7550 3.7636 3.7636 4.8076 4.8076 4.8649 4.8649 5.2808 5.2808 5.3228 5.3228 5.6184 5.6184 5.6494 5.6494 5.7822 5.7822 5.8177 5.8177 6.7464 6.7464 6.7892 6.7892 7.4376 7.4376 7.5149 7.5149 10.0136 10.0136 10.1084 10.1084 13.3435 13.3435 13.4197 13.4197 k = 0.1698 0.2941 0.3925 ( 2432 PWs) bands (ev): -2.4035 -2.4035 -2.4023 -2.4023 3.8053 3.8053 3.8146 3.8146 4.8224 4.8224 4.8784 4.8784 5.2833 5.2833 5.3221 5.3221 5.6194 5.6194 5.6504 5.6504 5.7769 5.7769 5.8103 5.8103 6.7998 6.7998 6.8421 6.8421 7.5249 7.5249 7.6048 7.6048 9.9477 9.9477 10.0431 10.0431 13.2982 13.2982 13.3733 13.3733 k = 0.1635 0.2832 0.3925 ( 2436 PWs) bands (ev): -2.4417 -2.4417 -2.4407 -2.4407 3.8573 3.8573 3.8672 3.8672 4.8358 4.8358 4.8903 4.8903 5.2852 5.2852 5.3209 5.3209 5.6205 5.6205 5.6514 5.6514 5.7716 5.7716 5.8031 5.8031 6.8530 6.8530 6.8943 6.8943 7.6159 7.6159 7.6981 7.6981 9.8841 9.8841 9.9803 9.9803 13.2557 13.2557 13.3297 13.3297 k = 0.1572 0.2723 0.3925 ( 2432 PWs) bands (ev): -2.4796 -2.4796 -2.4787 -2.4787 3.9107 3.9107 3.9213 3.9213 4.8479 4.8479 4.9007 4.9007 5.2865 5.2865 5.3193 5.3193 5.6219 5.6219 5.6525 5.6525 5.7664 5.7664 5.7962 5.7962 6.9058 6.9058 6.9457 6.9457 7.7104 7.7104 7.7946 7.7946 9.8230 9.8230 9.9204 9.9204 13.2162 13.2162 13.2889 13.2889 k = 0.1509 0.2614 0.3925 ( 2432 PWs) bands (ev): -2.5170 -2.5170 -2.5162 -2.5162 3.9653 3.9653 3.9764 3.9764 4.8587 4.8587 4.9098 4.9098 5.2872 5.2872 5.3172 5.3172 5.6234 5.6234 5.6537 5.6537 5.7615 5.7615 5.7897 5.7897 6.9582 6.9582 6.9961 6.9961 7.8077 7.8077 7.8938 7.8938 9.7650 9.7650 9.8636 9.8636 13.1795 13.1795 13.2508 13.2508 k = 0.1447 0.2505 0.3925 ( 2436 PWs) bands (ev): -2.5538 -2.5538 -2.5531 -2.5531 4.0206 4.0206 4.0323 4.0323 4.8683 4.8683 4.9176 4.9176 5.2874 5.2874 5.3147 5.3147 5.6251 5.6251 5.6550 5.6550 5.7568 5.7568 5.7834 5.7834 7.0097 7.0097 7.0456 7.0456 7.9072 7.9072 7.9952 7.9952 9.7103 9.7103 9.8103 9.8103 13.1458 13.1458 13.2157 13.2157 k = 0.1384 0.2397 0.3925 ( 2432 PWs) bands (ev): -2.5898 -2.5898 -2.5892 -2.5892 4.0765 4.0765 4.0888 4.0888 4.8770 4.8770 4.9244 4.9244 5.2871 5.2871 5.3118 5.3118 5.6271 5.6271 5.6564 5.6564 5.7524 5.7524 5.7775 5.7775 7.0605 7.0605 7.0940 7.0940 8.0084 8.0084 8.0984 8.0984 9.6593 9.6593 9.7610 9.7610 13.1151 13.1151 13.1834 13.1834 k = 0.1321 0.2288 0.3925 ( 2430 PWs) bands (ev): -2.6250 -2.6250 -2.6244 -2.6244 4.1327 4.1327 4.1454 4.1454 4.8847 4.8847 4.9301 4.9301 5.2862 5.2862 5.3086 5.3086 5.6294 5.6294 5.6578 5.6578 5.7483 5.7483 5.7719 5.7719 7.1100 7.1100 7.1411 7.1411 8.1108 8.1108 8.2027 8.2027 9.6125 9.6125 9.7160 9.7160 13.0875 13.0875 13.1540 13.1540 k = 0.1258 0.2179 0.3925 ( 2430 PWs) bands (ev): -2.6591 -2.6591 -2.6587 -2.6587 4.1888 4.1888 4.2019 4.2019 4.8915 4.8915 4.9349 4.9349 5.2848 5.2848 5.3050 5.3050 5.6319 5.6319 5.6593 5.6593 5.7445 5.7445 5.7667 5.7667 7.1582 7.1582 7.1866 7.1866 8.2137 8.2137 8.3077 8.3077 9.5702 9.5702 9.6757 9.6757 13.0629 13.0629 13.1275 13.1275 k = 0.1195 0.2070 0.3925 ( 2434 PWs) bands (ev): -2.6922 -2.6922 -2.6918 -2.6918 4.2446 4.2446 4.2580 4.2580 4.8976 4.8976 4.9389 4.9389 5.2829 5.2829 5.3011 5.3011 5.6345 5.6345 5.6608 5.6608 5.7409 5.7409 5.7617 5.7617 7.2045 7.2045 7.2303 7.2303 8.3167 8.3167 8.4128 8.4128 9.5329 9.5329 9.6405 9.6405 13.0414 13.0414 13.1038 13.1038 k = 0.1132 0.1961 0.3925 ( 2430 PWs) bands (ev): -2.7242 -2.7242 -2.7238 -2.7238 4.2999 4.2999 4.3136 4.3136 4.9030 4.9030 4.9421 4.9421 5.2806 5.2806 5.2969 5.2969 5.6374 5.6374 5.6624 5.6624 5.7377 5.7377 5.7571 5.7571 7.2489 7.2489 7.2720 7.2720 8.4192 8.4192 8.5174 8.5174 9.5010 9.5010 9.6107 9.6107 13.0229 13.0229 13.0829 13.0829 k = 0.1069 0.1852 0.3925 ( 2430 PWs) bands (ev): -2.7548 -2.7548 -2.7546 -2.7546 4.3543 4.3543 4.3683 4.3683 4.9077 4.9077 4.9447 4.9447 5.2778 5.2778 5.2924 5.2924 5.6406 5.6406 5.6640 5.6640 5.7347 5.7347 5.7527 5.7527 7.2907 7.2907 7.3111 7.3111 8.5206 8.5206 8.6211 8.6211 9.4747 9.4747 9.5867 9.5867 13.0072 13.0072 13.0647 13.0647 k = 0.1006 0.1743 0.3925 ( 2434 PWs) bands (ev): -2.7841 -2.7841 -2.7839 -2.7839 4.4077 4.4077 4.4218 4.4218 4.9118 4.9118 4.9466 4.9466 5.2747 5.2747 5.2876 5.2876 5.6439 5.6439 5.6657 5.6657 5.7319 5.7319 5.7484 5.7484 7.3297 7.3297 7.3475 7.3475 8.6205 8.6205 8.7231 8.7231 9.4546 9.4546 9.5685 9.5685 12.9944 12.9944 13.0489 13.0489 k = 0.0943 0.1634 0.3925 ( 2434 PWs) bands (ev): -2.8120 -2.8120 -2.8118 -2.8118 4.4598 4.4598 4.4740 4.4740 4.9154 4.9154 4.9480 4.9480 5.2710 5.2710 5.2825 5.2825 5.6475 5.6475 5.6674 5.6674 5.7295 5.7295 5.7445 5.7445 7.3656 7.3656 7.3807 7.3807 8.7184 8.7184 8.8229 8.8229 9.4408 9.4408 9.5564 9.5564 12.9843 12.9843 13.0355 13.0355 k = 0.0881 0.1525 0.3925 ( 2434 PWs) bands (ev): -2.8384 -2.8384 -2.8383 -2.8383 4.5103 4.5103 4.5245 4.5245 4.9186 4.9186 4.9490 4.9490 5.2671 5.2671 5.2772 5.2772 5.6511 5.6511 5.6691 5.6691 5.7272 5.7272 5.7408 5.7408 7.3980 7.3980 7.4107 7.4107 8.8138 8.8138 8.9198 8.9198 9.4336 9.4336 9.5503 9.5503 12.9764 12.9764 13.0240 13.0240 k = 0.0818 0.1416 0.3925 ( 2430 PWs) bands (ev): -2.8633 -2.8633 -2.8631 -2.8631 4.5592 4.5592 4.5732 4.5732 4.9214 4.9214 4.9496 4.9496 5.2629 5.2629 5.2717 5.2717 5.6548 5.6548 5.6710 5.6710 5.7251 5.7251 5.7372 5.7372 7.4267 7.4267 7.4371 7.4371 8.9063 8.9063 9.0131 9.0131 9.4330 9.4330 9.5500 9.5500 12.9706 12.9706 13.0142 13.0142 k = 0.0755 0.1307 0.3925 ( 2432 PWs) bands (ev): -2.8865 -2.8865 -2.8864 -2.8864 4.6060 4.6060 4.6198 4.6198 4.9239 4.9239 4.9498 4.9498 5.2583 5.2583 5.2659 5.2659 5.6585 5.6585 5.6728 5.6728 5.7230 5.7230 5.7338 5.7338 7.4516 7.4516 7.4600 7.4600 8.9953 8.9953 9.1018 9.1018 9.4391 9.4391 9.5551 9.5551 12.9663 12.9663 13.0056 13.0056 k = 0.0692 0.1198 0.3925 ( 2432 PWs) bands (ev): -2.9080 -2.9080 -2.9079 -2.9079 4.6507 4.6507 4.6641 4.6641 4.9262 4.9262 4.9498 4.9498 5.2534 5.2534 5.2599 5.2599 5.6624 5.6624 5.6747 5.6747 5.7211 5.7211 5.7305 5.7305 7.4728 7.4728 7.4793 7.4793 9.0804 9.0804 9.1850 9.1850 9.4518 9.4518 9.5650 9.5650 12.9631 12.9631 12.9977 12.9977 k = 0.0629 0.1089 0.3925 ( 2432 PWs) bands (ev): -2.9278 -2.9278 -2.9278 -2.9278 4.6930 4.6930 4.7059 4.7059 4.9282 4.9282 4.9495 4.9495 5.2483 5.2483 5.2537 5.2537 5.6662 5.6662 5.6766 5.6766 5.7193 5.7193 5.7274 5.7274 7.4902 7.4902 7.4952 7.4952 9.1611 9.1611 9.2614 9.2614 9.4712 9.4712 9.5790 9.5790 12.9603 12.9603 12.9900 12.9900 k = 0.0566 0.0980 0.3925 ( 2432 PWs) bands (ev): -2.9459 -2.9459 -2.9459 -2.9459 4.7326 4.7326 4.7449 4.7449 4.9301 4.9301 4.9492 4.9492 5.2429 5.2429 5.2473 5.2473 5.6700 5.6700 5.6786 5.6786 5.7175 5.7175 5.7243 5.7243 7.5043 7.5043 7.5079 7.5079 9.2369 9.2369 9.3294 9.3294 9.4974 9.4974 9.5962 9.5962 12.9574 12.9574 12.9820 12.9820 k = 0.0503 0.0871 0.3925 ( 2432 PWs) bands (ev): -2.9622 -2.9622 -2.9621 -2.9621 4.7694 4.7694 4.7809 4.7809 4.9321 4.9321 4.9487 4.9487 5.2372 5.2372 5.2407 5.2407 5.6737 5.6737 5.6806 5.6806 5.7159 5.7159 5.7214 5.7214 7.5153 7.5153 7.5178 7.5178 9.3072 9.3072 9.3875 9.3875 9.5304 9.5304 9.6158 9.6158 12.9538 12.9538 12.9732 12.9732 k = 0.0440 0.0763 0.3925 ( 2428 PWs) bands (ev): -2.9766 -2.9766 -2.9766 -2.9766 4.8030 4.8030 4.8135 4.8135 4.9341 4.9341 4.9484 4.9484 5.2315 5.2315 5.2341 5.2341 5.6774 5.6774 5.6827 5.6827 5.7142 5.7142 5.7185 5.7185 7.5236 7.5236 7.5253 7.5253 9.3712 9.3712 9.4355 9.4355 9.5687 9.5687 9.6368 9.6368 12.9489 12.9489 12.9635 12.9635 k = 0.0377 0.0654 0.3925 ( 2428 PWs) bands (ev): -2.9891 -2.9891 -2.9891 -2.9891 4.8331 4.8331 4.8422 4.8422 4.9364 4.9364 4.9482 4.9482 5.2257 5.2257 5.2276 5.2276 5.6809 5.6809 5.6848 5.6848 5.7124 5.7124 5.7157 5.7157 7.5297 7.5297 7.5307 7.5307 9.4282 9.4282 9.4745 9.4745 9.6092 9.6092 9.6583 9.6583 12.9428 12.9428 12.9529 12.9529 k = 0.0314 0.0545 0.3925 ( 2434 PWs) bands (ev): -2.9998 -2.9998 -2.9998 -2.9998 4.8592 4.8592 4.8666 4.8666 4.9393 4.9393 4.9484 4.9484 5.2199 5.2199 5.2212 5.2212 5.6842 5.6842 5.6870 5.6870 5.7106 5.7106 5.7129 5.7129 7.5339 7.5339 7.5345 7.5345 9.4771 9.4771 9.5068 9.5068 9.6482 9.6482 9.6796 9.6796 12.9354 12.9354 12.9417 12.9417 k = 0.0252 0.0436 0.3925 ( 2434 PWs) bands (ev): -3.0086 -3.0086 -3.0086 -3.0086 4.8808 4.8808 4.8860 4.8860 4.9430 4.9430 4.9492 4.9492 5.2145 5.2145 5.2152 5.2152 5.6874 5.6874 5.6892 5.6892 5.7087 5.7087 5.7102 5.7102 7.5367 7.5367 7.5370 7.5370 9.5172 9.5172 9.5335 9.5335 9.6825 9.6825 9.6998 9.6998 12.9273 12.9273 12.9308 12.9308 k = 0.0189 0.0327 0.3925 ( 2438 PWs) bands (ev): -3.0154 -3.0154 -3.0154 -3.0154 4.8971 4.8971 4.9000 4.9000 4.9477 4.9477 4.9510 4.9510 5.2097 5.2097 5.2101 5.2101 5.6904 5.6904 5.6914 5.6914 5.7068 5.7068 5.7077 5.7077 7.5384 7.5384 7.5386 7.5386 9.5478 9.5478 9.5550 9.5550 9.7102 9.7102 9.7179 9.7179 12.9193 12.9193 12.9209 12.9209 k = 0.0126 0.0218 0.3925 ( 2442 PWs) bands (ev): -3.0203 -3.0203 -3.0203 -3.0203 4.9078 4.9078 4.9088 4.9088 4.9526 4.9526 4.9537 4.9537 5.2059 5.2059 5.2060 5.2060 5.6931 5.6931 5.6935 5.6935 5.7049 5.7049 5.7052 5.7052 7.5395 7.5395 7.5395 7.5395 9.5690 9.5690 9.5712 9.5712 9.7303 9.7303 9.7326 9.7326 12.9125 12.9125 12.9130 12.9130 k = 0.0063 0.0109 0.3925 ( 2434 PWs) bands (ev): -3.0232 -3.0232 -3.0232 -3.0232 4.9134 4.9134 4.9135 4.9135 4.9564 4.9564 4.9565 4.9565 5.2034 5.2034 5.2034 5.2034 5.6954 5.6954 5.6954 5.6954 5.7032 5.7032 5.7032 5.7032 7.5400 7.5400 7.5400 7.5400 9.5811 9.5811 9.5814 9.5814 9.7422 9.7422 9.7425 9.7425 12.9079 12.9079 12.9079 12.9079 k = 0.0000 0.0000 0.3925 ( 2420 PWs) bands (ev): -3.0242 -3.0242 -3.0242 -3.0242 4.9151 4.9151 4.9151 4.9151 4.9578 4.9578 4.9578 4.9578 5.2026 5.2026 5.2026 5.2026 5.6964 5.6964 5.6964 5.6964 5.7023 5.7023 5.7023 5.7023 7.5402 7.5402 7.5402 7.5402 9.5850 9.5850 9.5850 9.5850 9.7461 9.7461 9.7461 9.7461 12.9062 12.9062 12.9062 12.9062 k = 0.5000 0.2887 0.3925 ( 2456 PWs) bands (ev): -1.9306 -1.9306 -1.9306 -1.9306 2.9081 2.9081 2.9081 2.9081 4.9178 4.9178 4.9178 4.9178 5.2624 5.2624 5.2624 5.2624 5.6892 5.6892 5.6892 5.6892 5.8769 5.8769 5.8769 5.8769 6.0039 6.0039 6.0039 6.0039 8.2482 8.2482 8.2482 8.2482 9.1205 9.1205 9.1205 9.1205 13.2518 13.2518 13.2518 13.2518 k = 0.5000 0.2887 0.3802 ( 2460 PWs) bands (ev): -1.9475 -1.9475 -1.9142 -1.9142 2.8662 2.8662 2.9535 2.9535 4.8960 4.8960 4.9397 4.9397 5.2357 5.2357 5.2891 5.2891 5.6794 5.6794 5.6990 5.6990 5.8703 5.8703 5.8837 5.8837 5.9957 5.9957 6.0130 6.0130 8.1569 8.1569 8.3411 8.3411 9.0329 9.0329 9.2075 9.2075 13.1785 13.1785 13.3076 13.3076 k = 0.5000 0.2887 0.3679 ( 2460 PWs) bands (ev): -1.9651 -1.9651 -1.8985 -1.8985 2.8276 2.8276 3.0023 3.0023 4.8745 4.8745 4.9614 4.9614 5.2096 5.2096 5.3155 5.3155 5.6699 5.6699 5.7086 5.7086 5.8640 5.8640 5.8906 5.8906 5.9887 5.9887 6.0229 6.0229 8.0671 8.0671 8.4354 8.4354 8.9450 8.9450 9.2939 9.2939 13.0898 13.0898 13.3447 13.3447 k = 0.5000 0.2887 0.3557 ( 2452 PWs) bands (ev): -1.9831 -1.9831 -1.8836 -1.8836 2.7926 2.7926 3.0545 3.0545 4.8535 4.8535 4.9825 4.9825 5.1848 5.1848 5.3413 5.3413 5.6607 5.6607 5.7177 5.7177 5.8582 5.8582 5.8974 5.8974 5.9835 5.9835 6.0334 6.0334 7.9791 7.9791 8.5310 8.5310 8.8571 8.8571 9.3794 9.3794 12.9884 12.9884 13.3629 13.3629 k = 0.5000 0.2887 0.3434 ( 2448 PWs) bands (ev): -2.0014 -2.0014 -1.8695 -1.8695 2.7609 2.7609 3.1099 3.1099 4.8328 4.8328 5.0017 5.0017 5.1625 5.1625 5.3663 5.3663 5.6521 5.6521 5.7262 5.7262 5.8529 5.8529 5.9037 5.9037 5.9805 5.9805 6.0443 6.0443 7.8927 7.8927 8.6264 8.6264 8.7704 8.7704 9.4636 9.4636 12.8769 12.8769 13.3628 13.3628 k = 0.5000 0.2887 0.3311 ( 2446 PWs) bands (ev): -2.0201 -2.0201 -1.8562 -1.8562 2.7326 2.7326 3.1685 3.1685 4.8126 4.8126 5.0166 5.0166 5.1455 5.1455 5.3903 5.3903 5.6442 5.6442 5.7336 5.7336 5.8479 5.8479 5.9091 5.9091 5.9805 5.9805 6.0555 6.0555 7.8079 7.8079 8.6683 8.6683 8.7384 8.7384 9.5461 9.5461 12.7584 12.7584 13.3460 13.3460 k = 0.5000 0.2887 0.3189 ( 2446 PWs) bands (ev): -2.0390 -2.0390 -1.8438 -1.8438 2.7077 2.7077 3.2302 3.2302 4.7930 4.7930 5.0231 5.0231 5.1379 5.1379 5.4131 5.4131 5.6369 5.6369 5.7399 5.7399 5.8433 5.8433 5.9134 5.9134 5.9837 5.9837 6.0670 6.0670 7.7248 7.7248 8.5856 8.5856 8.8321 8.8321 9.6263 9.6263 12.6357 12.6357 13.3148 13.3148 k = 0.5000 0.2887 0.3066 ( 2442 PWs) bands (ev): -2.0580 -2.0580 -1.8323 -1.8323 2.6860 2.6860 3.2948 3.2948 4.7741 4.7741 5.0183 5.0183 5.1429 5.1429 5.4346 5.4346 5.6305 5.6305 5.7449 5.7449 5.8388 5.8388 5.9169 5.9169 5.9903 5.9903 6.0786 6.0786 7.6434 7.6434 8.4969 8.4969 8.9328 8.9328 9.7033 9.7033 12.5116 12.5116 13.2717 13.2717 k = 0.5000 0.2887 0.2943 ( 2444 PWs) bands (ev): -2.0771 -2.0771 -1.8217 -1.8217 2.6674 2.6674 3.3623 3.3623 4.7556 4.7556 5.0047 5.0047 5.1580 5.1580 5.4547 5.4547 5.6250 5.6250 5.7485 5.7485 5.8344 5.8344 5.9197 5.9197 5.9997 5.9997 6.0903 6.0903 7.5637 7.5637 8.4074 8.4074 9.0354 9.0354 9.7762 9.7762 12.3889 12.3889 13.2190 13.2190 k = 0.5000 0.2887 0.2821 ( 2446 PWs) bands (ev): -2.0961 -2.0961 -1.8121 -1.8121 2.6518 2.6518 3.4324 3.4324 4.7378 4.7378 4.9867 4.9867 5.1791 5.1791 5.4733 5.4733 5.6206 5.6206 5.7510 5.7510 5.8299 5.8299 5.9225 5.9225 6.0113 6.0113 6.1021 6.1021 7.4857 7.4857 8.3175 8.3175 9.1392 9.1392 9.8435 9.8435 12.2707 12.2707 13.1592 13.1592 k = 0.5000 0.2887 0.2698 ( 2450 PWs) bands (ev): -2.1149 -2.1149 -1.8033 -1.8033 2.6391 2.6391 3.5051 3.5051 4.7207 4.7207 4.9671 4.9671 5.2033 5.2033 5.4902 5.4902 5.6174 5.6174 5.7527 5.7527 5.8251 5.8251 5.9257 5.9257 6.0247 6.0247 6.1138 6.1138 7.4094 7.4094 8.2273 8.2273 9.2441 9.2441 9.9033 9.9033 12.1602 12.1602 13.0942 13.0942 k = 0.5000 0.2887 0.2576 ( 2446 PWs) bands (ev): -2.1336 -2.1336 -1.7955 -1.7955 2.6291 2.6291 3.5801 3.5801 4.7042 4.7042 4.9475 4.9475 5.2294 5.2294 5.5055 5.5055 5.6156 5.6156 5.7539 5.7539 5.8202 5.8202 5.9292 5.9292 6.0391 6.0391 6.1257 6.1257 7.3349 7.3349 8.1370 8.1370 9.3497 9.3497 9.9534 9.9534 12.0607 12.0607 13.0259 13.0259 k = 0.5000 0.2887 0.2453 ( 2442 PWs) bands (ev): -2.1519 -2.1519 -1.7886 -1.7886 2.6216 2.6216 3.6572 3.6572 4.6885 4.6885 4.9284 4.9284 5.2566 5.2566 5.5190 5.5190 5.6153 5.6153 5.7549 5.7549 5.8152 5.8152 5.9330 5.9330 6.0543 6.0543 6.1375 6.1375 7.2620 7.2620 8.0467 8.0467 9.4559 9.4559 9.9913 9.9913 11.9760 11.9760 12.9558 12.9558 k = 0.5000 0.2887 0.2330 ( 2442 PWs) bands (ev): -2.1699 -2.1699 -1.7825 -1.7825 2.6164 2.6164 3.7361 3.7361 4.6734 4.6734 4.9103 4.9103 5.2848 5.2848 5.5306 5.5306 5.6166 5.6166 5.7559 5.7559 5.8100 5.8100 5.9370 5.9370 6.0696 6.0696 6.1491 6.1491 7.1909 7.1909 7.9563 7.9563 9.5623 9.5623 10.0145 10.0145 11.9096 11.9096 12.8850 12.8850 k = 0.5000 0.2887 0.2208 ( 2446 PWs) bands (ev): -2.1874 -2.1874 -1.7773 -1.7773 2.6133 2.6133 3.8167 3.8167 4.6590 4.6590 4.8935 4.8935 5.3135 5.3135 5.5403 5.5403 5.6197 5.6197 5.7573 5.7573 5.8048 5.8048 5.9410 5.9410 6.0848 6.0848 6.1606 6.1606 7.1214 7.1214 7.8661 7.8661 9.6680 9.6680 10.0211 10.0211 11.8648 11.8648 12.8146 12.8146 k = 0.5000 0.2887 0.2085 ( 2448 PWs) bands (ev): -2.2043 -2.2043 -1.7728 -1.7728 2.6121 2.6121 3.8986 3.8986 4.6453 4.6453 4.8781 4.8781 5.3428 5.3428 5.5483 5.5483 5.6247 5.6247 5.7592 5.7592 5.7998 5.7998 5.9449 5.9449 6.0994 6.0994 6.1719 6.1719 7.0538 7.0538 7.7762 7.7762 9.7710 9.7710 10.0118 10.0118 11.8437 11.8437 12.7455 12.7455 k = 0.5000 0.2887 0.1962 ( 2448 PWs) bands (ev): -2.2207 -2.2207 -1.7690 -1.7690 2.6125 2.6125 3.9815 3.9815 4.6324 4.6324 4.8641 4.8641 5.3723 5.3723 5.5548 5.5548 5.6314 5.6314 5.7619 5.7619 5.7952 5.7952 5.9485 5.9485 6.1135 6.1135 6.1828 6.1828 6.9878 6.9878 7.6868 7.6868 9.8609 9.8609 9.9969 9.9969 11.8467 11.8467 12.6784 12.6784 k = 0.5000 0.2887 0.1840 ( 2448 PWs) bands (ev): -2.2364 -2.2364 -1.7659 -1.7659 2.6144 2.6144 4.0650 4.0650 4.6203 4.6203 4.8515 4.8515 5.4019 5.4019 5.5602 5.5602 5.6396 5.6396 5.7652 5.7652 5.7914 5.7914 5.9519 5.9519 6.1266 6.1266 6.1932 6.1932 6.9237 6.9237 7.5980 7.5980 9.8843 9.8843 10.0312 10.0312 11.8728 11.8728 12.6137 12.6137 k = 0.5000 0.2887 0.1717 ( 2454 PWs) bands (ev): -2.2514 -2.2514 -1.7634 -1.7634 2.6174 2.6174 4.1487 4.1487 4.6090 4.6090 4.8404 4.8404 5.4314 5.4314 5.5648 5.5648 5.6490 5.6490 5.7685 5.7685 5.7892 5.7892 5.9548 5.9548 6.1388 6.1388 6.2029 6.2029 6.8612 6.8612 7.5100 7.5100 9.8369 9.8369 10.1217 10.1217 11.9196 11.9196 12.5520 12.5520 k = 0.5000 0.2887 0.1594 ( 2450 PWs) bands (ev): -2.2656 -2.2656 -1.7614 -1.7614 2.6214 2.6214 4.2320 4.2320 4.5986 4.5986 4.8309 4.8309 5.4604 5.4604 5.5692 5.5692 5.6594 5.6594 5.7702 5.7702 5.7908 5.7908 5.9572 5.9572 6.1498 6.1498 6.2118 6.2118 6.8007 6.8007 7.4232 7.4232 9.7674 9.7674 10.2225 10.2225 11.9844 11.9844 12.4937 12.4937 k = 0.5000 0.2887 0.1472 ( 2450 PWs) bands (ev): -2.2789 -2.2789 -1.7598 -1.7598 2.6261 2.6261 4.3144 4.3144 4.5892 4.5892 4.8227 4.8227 5.4883 5.4883 5.5738 5.5738 5.6707 5.6707 5.7693 5.7693 5.7973 5.7973 5.9590 5.9590 6.1597 6.1597 6.2195 6.2195 6.7420 6.7420 7.3377 7.3377 9.6883 9.6883 10.3244 10.3244 12.0642 12.0642 12.4390 12.4390 k = 0.5000 0.2887 0.1349 ( 2444 PWs) bands (ev): -2.2914 -2.2914 -1.7587 -1.7587 2.6312 2.6312 4.3950 4.3950 4.5810 4.5810 4.8158 4.8158 5.5141 5.5141 5.5797 5.5797 5.6827 5.6827 5.7673 5.7673 5.8080 5.8080 5.9601 5.9601 6.1684 6.1684 6.2261 6.2261 6.6853 6.6853 7.2541 7.2541 9.6046 9.6046 10.4249 10.4249 12.1565 12.1565 12.3883 12.3883 k = 0.5000 0.2887 0.1226 ( 2440 PWs) bands (ev): -2.3029 -2.3029 -1.7579 -1.7579 2.6367 2.6367 4.4718 4.4718 4.5754 4.5754 4.8101 4.8101 5.5358 5.5358 5.5883 5.5883 5.6954 5.6954 5.7651 5.7651 5.8222 5.8222 5.9605 5.9605 6.1760 6.1760 6.2313 6.2313 6.6307 6.6307 7.1726 7.1726 9.5195 9.5195 10.5228 10.5228 12.2583 12.2583 12.3426 12.3426 k = 0.5000 0.2887 0.1104 ( 2442 PWs) bands (ev): -2.3135 -2.3135 -1.7574 -1.7574 2.6422 2.6422 4.5336 4.5336 4.5829 4.5829 4.8055 4.8055 5.5512 5.5512 5.6013 5.6013 5.7085 5.7085 5.7637 5.7637 5.8394 5.8394 5.9600 5.9600 6.1824 6.1824 6.2348 6.2348 6.5783 6.5783 7.0937 7.0937 9.4356 9.4356 10.6171 10.6171 12.2959 12.2959 12.3739 12.3739 k = 0.5000 0.2887 0.0981 ( 2438 PWs) bands (ev): -2.3230 -2.3230 -1.7572 -1.7572 2.6477 2.6477 4.5475 4.5475 4.6355 4.6355 4.8019 4.8019 5.5606 5.5606 5.6178 5.6178 5.7214 5.7214 5.7641 5.7641 5.8599 5.8599 5.9585 5.9585 6.1875 6.1875 6.2368 6.2368 6.5284 6.5284 7.0181 7.0181 9.3552 9.3552 10.7068 10.7068 12.2589 12.2589 12.4915 12.4915 k = 0.5000 0.2887 0.0859 ( 2444 PWs) bands (ev): -2.3315 -2.3315 -1.7570 -1.7570 2.6529 2.6529 4.5448 4.5448 4.7008 4.7008 4.7990 4.7990 5.5665 5.5665 5.6345 5.6345 5.7323 5.7323 5.7687 5.7687 5.8831 5.8831 5.9562 5.9562 6.1912 6.1912 6.2371 6.2371 6.4813 6.4813 6.9464 6.9464 9.2800 9.2800 10.7906 10.7906 12.2251 12.2251 12.6161 12.6161 k = 0.5000 0.2887 0.0736 ( 2452 PWs) bands (ev): -2.3389 -2.3389 -1.7571 -1.7571 2.6576 2.6576 4.5407 4.5407 4.7625 4.7625 4.7969 4.7969 5.5708 5.5708 5.6492 5.6492 5.7383 5.7383 5.7806 5.7806 5.9084 5.9084 5.9532 5.9532 6.1934 6.1934 6.2358 6.2358 6.4375 6.4375 6.8794 6.8794 9.2116 9.2116 10.8673 10.8673 12.1956 12.1956 12.7459 12.7459 k = 0.5000 0.2887 0.0613 ( 2448 PWs) bands (ev): -2.3453 -2.3453 -1.7571 -1.7571 2.6619 2.6619 4.5369 4.5369 4.7952 4.7952 4.8183 4.8183 5.5745 5.5745 5.6611 5.6611 5.7403 5.7403 5.7983 5.7983 5.9331 5.9331 5.9519 5.9519 6.1941 6.1941 6.2330 6.2330 6.3977 6.3977 6.8184 6.8184 9.1514 9.1514 10.9356 10.9356 12.1705 12.1705 12.8795 12.8795 k = 0.5000 0.2887 0.0491 ( 2444 PWs) bands (ev): -2.3505 -2.3505 -1.7573 -1.7573 2.6655 2.6655 4.5337 4.5337 4.7942 4.7942 4.8662 4.8662 5.5777 5.5777 5.6701 5.6701 5.7405 5.7405 5.8187 5.8187 5.9390 5.9390 5.9693 5.9693 6.1927 6.1927 6.2288 6.2288 6.3632 6.3632 6.7648 6.7648 9.1005 9.1005 10.9941 10.9941 12.1500 12.1500 13.0154 13.0154 k = 0.5000 0.2887 0.0368 ( 2442 PWs) bands (ev): -2.3545 -2.3545 -1.7574 -1.7574 2.6684 2.6684 4.5310 4.5310 4.7935 4.7935 4.9050 4.9050 5.5806 5.5806 5.6767 5.6767 5.7402 5.7402 5.8391 5.8391 5.9340 5.9340 5.9965 5.9965 6.1885 6.1885 6.2237 6.2237 6.3353 6.3353 6.7200 6.7200 9.0599 9.0599 11.0414 11.0414 12.1340 12.1340 13.1510 13.1510 k = 0.5000 0.2887 0.0245 ( 2434 PWs) bands (ev): -2.3574 -2.3574 -1.7575 -1.7575 2.6705 2.6705 4.5291 4.5291 4.7931 4.7931 4.9336 4.9336 5.5829 5.5829 5.6811 5.6811 5.7399 5.7399 5.8575 5.8575 5.9277 5.9277 6.0219 6.0219 6.1812 6.1812 6.2190 6.2190 6.3154 6.3154 6.6861 6.6861 9.0304 9.0304 11.0762 11.0762 12.1225 12.1225 13.2811 13.2811 k = 0.5000 0.2887 0.0123 ( 2438 PWs) bands (ev): -2.3592 -2.3592 -1.7576 -1.7576 2.6718 2.6718 4.5280 4.5280 4.7929 4.7929 4.9511 4.9511 5.5844 5.5844 5.6836 5.6836 5.7396 5.7396 5.8714 5.8714 5.9216 5.9216 6.0413 6.0413 6.1727 6.1727 6.2159 6.2159 6.3036 6.3036 6.6648 6.6648 9.0124 9.0124 11.0975 11.0975 12.1157 12.1157 13.3908 13.3908 k = 0.5000 0.2887-0.0000 ( 2438 PWs) bands (ev): -2.3598 -2.3598 -1.7576 -1.7576 2.6723 2.6723 4.5276 4.5276 4.7928 4.7928 4.9571 4.9571 5.5850 5.5850 5.6844 5.6844 5.7395 5.7395 5.8770 5.8770 5.9187 5.9187 6.0489 6.0489 6.1686 6.1686 6.2149 6.2149 6.2997 6.2997 6.6576 6.6576 9.0064 9.0064 11.1047 11.1047 12.1134 12.1134 13.4399 13.4399 k = 0.3333 0.5774-0.0000 ( 2478 PWs) bands (ev): -1.8875 -1.8875 -1.8832 -1.8832 2.2864 2.2864 4.1802 4.1802 4.1911 4.1911 5.1271 5.1271 5.2175 5.2175 5.3711 5.3711 5.6515 5.6515 5.8801 5.8801 6.1925 6.1925 6.2019 6.2019 6.3022 6.3022 6.7353 6.7353 7.6256 7.6256 7.6734 7.6734 8.0437 8.0437 8.0663 8.0663 11.4236 11.4236 14.7873 14.7873 k = 0.3333 0.5774 0.0123 ( 2466 PWs) bands (ev): -1.8872 -1.8872 -1.8830 -1.8830 2.2879 2.2879 4.1793 4.1793 4.1901 4.1901 5.1277 5.1277 5.2172 5.2172 5.3706 5.3706 5.6519 5.6519 5.8803 5.8803 6.1911 6.1911 6.2019 6.2019 6.3020 6.3020 6.7291 6.7291 7.6033 7.6033 7.6499 7.6499 8.0700 8.0700 8.0941 8.0941 11.4325 11.4325 14.7881 14.7881 k = 0.3333 0.5774 0.0245 ( 2460 PWs) bands (ev): -1.8865 -1.8865 -1.8822 -1.8822 2.2926 2.2926 4.1766 4.1766 4.1868 4.1868 5.1293 5.1293 5.2163 5.2163 5.3691 5.3691 5.6526 5.6526 5.8807 5.8807 6.1873 6.1873 6.2016 6.2016 6.3011 6.3011 6.7108 6.7108 7.5482 7.5482 7.5928 7.5928 8.1369 8.1369 8.1636 8.1636 11.4589 11.4589 14.7903 14.7903 k = 0.3333 0.5774 0.0368 ( 2460 PWs) bands (ev): -1.8852 -1.8852 -1.8809 -1.8809 2.3003 2.3003 4.1719 4.1719 4.1812 4.1812 5.1321 5.1321 5.2147 5.2147 5.3666 5.3666 5.6538 5.6538 5.8814 5.8814 6.1812 6.1812 6.2007 6.2007 6.2996 6.2996 6.6809 6.6809 7.4781 7.4781 7.5214 7.5214 8.2266 8.2266 8.2556 8.2556 11.5025 11.5025 14.7939 14.7939 k = 0.3333 0.5774 0.0491 ( 2454 PWs) bands (ev): -1.8835 -1.8835 -1.8792 -1.8792 2.3112 2.3112 4.1653 4.1653 4.1735 4.1735 5.1363 5.1363 5.2126 5.2126 5.3632 5.3632 5.6554 5.6554 5.8822 5.8822 6.1728 6.1728 6.1991 6.1991 6.2975 6.2975 6.6404 6.6404 7.4029 7.4029 7.4458 7.4458 8.3291 8.3291 8.3600 8.3600 11.5624 11.5624 14.7990 14.7990 k = 0.3333 0.5774 0.0613 ( 2448 PWs) bands (ev): -1.8813 -1.8813 -1.8770 -1.8770 2.3251 2.3251 4.1568 4.1568 4.1636 4.1636 5.1413 5.1413 5.2101 5.2101 5.3590 5.3590 5.6576 5.6576 5.8833 5.8833 6.1616 6.1616 6.1968 6.1968 6.2948 6.2948 6.5904 6.5904 7.3273 7.3273 7.3703 7.3703 8.4397 8.4397 8.4722 8.4722 11.6378 11.6378 14.8056 14.8056 k = 0.3333 0.5774 0.0736 ( 2454 PWs) bands (ev): -1.8787 -1.8787 -1.8743 -1.8743 2.3421 2.3421 4.1465 4.1465 4.1515 4.1515 5.1473 5.1473 5.2071 5.2071 5.3541 5.3541 5.6599 5.6599 5.8842 5.8842 6.1469 6.1469 6.1939 6.1939 6.2915 6.2915 6.5328 6.5328 7.2533 7.2533 7.2970 7.2970 8.5560 8.5560 8.5901 8.5901 11.7275 11.7275 14.8136 14.8136 k = 0.3333 0.5774 0.0859 ( 2454 PWs) bands (ev): -1.8756 -1.8756 -1.8712 -1.8712 2.3622 2.3622 4.1344 4.1344 4.1375 4.1375 5.1543 5.1543 5.2039 5.2039 5.3489 5.3489 5.6626 5.6626 5.8851 5.8851 6.1279 6.1279 6.1906 6.1906 6.2876 6.2876 6.4698 6.4698 7.1820 7.1820 7.2268 7.2268 8.6769 8.6769 8.7126 8.7126 11.8306 11.8306 14.8230 14.8230 k = 0.3333 0.5774 0.0981 ( 2460 PWs) bands (ev): -1.8722 -1.8722 -1.8677 -1.8677 2.3853 2.3853 4.1206 4.1206 4.1215 4.1215 5.1623 5.1623 5.2006 5.2006 5.3433 5.3433 5.6654 5.6654 5.8856 5.8856 6.1025 6.1025 6.1866 6.1866 6.2831 6.2831 6.4045 6.4045 7.1141 7.1141 7.1604 7.1604 8.8014 8.8014 8.8387 8.8387 11.9457 11.9457 14.8338 14.8338 k = 0.3333 0.5774 0.1104 ( 2460 PWs) bands (ev): -1.8683 -1.8683 -1.8639 -1.8639 2.4115 2.4115 4.1038 4.1038 4.1052 4.1052 5.1711 5.1711 5.1972 5.1972 5.3376 5.3376 5.6684 5.6684 5.8856 5.8856 6.0676 6.0676 6.1823 6.1823 6.2781 6.2781 6.3412 6.3412 7.0499 7.0499 7.0978 7.0978 8.9290 8.9290 8.9679 8.9679 12.0717 12.0717 14.8459 14.8459 k = 0.3333 0.5774 0.1226 ( 2454 PWs) bands (ev): -1.8641 -1.8641 -1.8597 -1.8597 2.4407 2.4407 4.0843 4.0843 4.0882 4.0882 5.1807 5.1807 5.1939 5.1939 5.3322 5.3322 5.6714 5.6714 5.8849 5.8849 6.0198 6.0198 6.1775 6.1775 6.2727 6.2727 6.2851 6.2851 6.9896 6.9896 7.0393 7.0393 9.0591 9.0591 9.0998 9.0998 12.2075 12.2075 14.8595 14.8595 k = 0.3333 0.5774 0.1349 ( 2451 PWs) bands (ev): -1.8597 -1.8597 -1.8551 -1.8551 2.4730 2.4730 4.0634 4.0634 4.0698 4.0698 5.1908 5.1908 5.1909 5.1909 5.3272 5.3272 5.6745 5.6745 5.8825 5.8825 5.9573 5.9573 6.1717 6.1717 6.2400 6.2400 6.2668 6.2668 6.9333 6.9333 6.9849 6.9849 9.1914 9.1914 9.2340 9.2340 12.3521 12.3521 14.8743 14.8743 k = 0.3333 0.5774 0.1472 ( 2442 PWs) bands (ev): -1.8549 -1.8549 -1.8504 -1.8504 2.5083 2.5083 4.0412 4.0412 4.0501 4.0501 5.1881 5.1881 5.2016 5.2016 5.3230 5.3230 5.6776 5.6776 5.8639 5.8639 5.8959 5.8959 6.1635 6.1635 6.2072 6.2072 6.2604 6.2604 6.8809 6.8809 6.9344 6.9344 9.3254 9.3254 9.3700 9.3700 12.5044 12.5044 14.8904 14.8904 k = 0.3333 0.5774 0.1594 ( 2448 PWs) bands (ev): -1.8500 -1.8500 -1.8454 -1.8454 2.5466 2.5466 4.0177 4.0177 4.0292 4.0292 5.1854 5.1854 5.2123 5.2123 5.3199 5.3199 5.6805 5.6805 5.7840 5.7840 5.8840 5.8840 6.1493 6.1493 6.1875 6.1875 6.2537 6.2537 6.8323 6.8323 6.8876 6.8876 9.4607 9.4607 9.5074 9.5074 12.6636 12.6636 14.9077 14.9077 k = 0.3333 0.5774 0.1717 ( 2448 PWs) bands (ev): -1.8449 -1.8449 -1.8402 -1.8402 2.5879 2.5879 3.9934 3.9934 4.0074 4.0074 5.1832 5.1832 5.2226 5.2226 5.3184 5.3184 5.6833 5.6833 5.6886 5.6886 5.8794 5.8794 6.1296 6.1296 6.1782 6.1782 6.2468 6.2468 6.7875 6.7875 6.8445 6.8445 9.5969 9.5969 9.6458 9.6458 12.8285 12.8285 14.9262 14.9262 k = 0.3333 0.5774 0.1840 ( 2448 PWs) bands (ev): -1.8396 -1.8396 -1.8349 -1.8349 2.6321 2.6321 3.9684 3.9684 3.9848 3.9848 5.1813 5.1813 5.2318 5.2318 5.3194 5.3194 5.5878 5.5878 5.6859 5.6859 5.8745 5.8745 6.1082 6.1082 6.1736 6.1736 6.2397 6.2397 6.7465 6.7465 6.8048 6.8048 9.7335 9.7335 9.7848 9.7848 12.9985 12.9985 14.9459 14.9459 k = 0.3333 0.5774 0.1962 ( 2442 PWs) bands (ev): -1.8343 -1.8343 -1.8295 -1.8295 2.6794 2.6794 3.9431 3.9431 3.9618 3.9618 5.1799 5.1799 5.2387 5.2387 5.3234 5.3234 5.4839 5.4839 5.6884 5.6884 5.8688 5.8688 6.0867 6.0867 6.1713 6.1713 6.2324 6.2324 6.7090 6.7090 6.7684 6.7684 9.8700 9.8700 9.9240 9.9240 13.1725 13.1725 14.9666 14.9666 k = 0.3333 0.5774 0.2085 ( 2442 PWs) bands (ev): -1.8289 -1.8289 -1.8241 -1.8241 2.7295 2.7295 3.9175 3.9175 3.9385 3.9385 5.1788 5.1788 5.2418 5.2418 5.3309 5.3309 5.3799 5.3799 5.6905 5.6905 5.8622 5.8622 6.0654 6.0654 6.1701 6.1701 6.2250 6.2250 6.6748 6.6748 6.7351 6.7351 10.0060 10.0060 10.0627 10.0627 13.3496 13.3496 14.9883 14.9883 k = 0.3333 0.5774 0.2208 ( 2433 PWs) bands (ev): -1.8236 -1.8236 -1.8187 -1.8187 2.7826 2.7826 3.8922 3.8922 3.9152 3.9152 5.1782 5.1782 5.2287 5.2287 5.2878 5.2878 5.3425 5.3425 5.6924 5.6924 5.8547 5.8547 6.0444 6.0444 6.1702 6.1702 6.2179 6.2179 6.6439 6.6439 6.7045 6.7045 10.1409 10.1409 10.2005 10.2005 13.5287 13.5287 15.0109 15.0109 k = 0.3333 0.5774 0.2330 ( 2433 PWs) bands (ev): -1.8184 -1.8184 -1.8134 -1.8134 2.8385 2.8385 3.8672 3.8672 3.8922 3.8922 5.1476 5.1476 5.1779 5.1779 5.2620 5.2620 5.3564 5.3564 5.6939 5.6939 5.8463 5.8463 6.0234 6.0234 6.1711 6.1711 6.2107 6.2107 6.6160 6.6160 6.6766 6.6766 10.2739 10.2739 10.3366 10.3366 13.7087 13.7087 15.0343 15.0343 k = 0.3333 0.5774 0.2453 ( 2427 PWs) bands (ev): -1.8132 -1.8132 -1.8082 -1.8082 2.8973 2.8973 3.8429 3.8429 3.8696 3.8696 5.0422 5.0422 5.1780 5.1780 5.2594 5.2594 5.3727 5.3727 5.6953 5.6953 5.8371 5.8371 6.0025 6.0025 6.1727 6.1727 6.2039 6.2039 6.5910 6.5910 6.6512 6.6512 10.4044 10.4044 10.4704 10.4704 13.8883 13.8883 15.0584 15.0584 k = 0.3333 0.5774 0.2576 ( 2427 PWs) bands (ev): -1.8083 -1.8083 -1.8033 -1.8033 2.9589 2.9589 3.8195 3.8195 3.8478 3.8478 4.9344 4.9344 5.1783 5.1783 5.2589 5.2589 5.3907 5.3907 5.6962 5.6962 5.8272 5.8272 5.9819 5.9819 6.1750 6.1750 6.1973 6.1973 6.5686 6.5686 6.6281 6.6281 10.5315 10.5315 10.6010 10.6010 14.0656 14.0656 15.0831 15.0831 k = 0.3333 0.5774 0.2698 ( 2430 PWs) bands (ev): -1.8036 -1.8036 -1.7985 -1.7985 3.0233 3.0233 3.7973 3.7973 3.8270 3.8270 4.8264 4.8264 5.1788 5.1788 5.2587 5.2587 5.4099 5.4099 5.6970 5.6970 5.8165 5.8165 5.9615 5.9615 6.1777 6.1777 6.1911 6.1911 6.5486 6.5486 6.6071 6.6071 10.6543 10.6543 10.7274 10.7274 14.2389 14.2389 15.1084 15.1084 k = 0.3333 0.5774 0.2821 ( 2418 PWs) bands (ev): -1.7992 -1.7992 -1.7940 -1.7940 3.0905 3.0905 3.7764 3.7764 3.8075 3.8075 4.7191 4.7191 5.1796 5.1796 5.2589 5.2589 5.4301 5.4301 5.6976 5.6976 5.8052 5.8052 5.9420 5.9420 6.1809 6.1809 6.1856 6.1856 6.5311 6.5311 6.5882 6.5882 10.7718 10.7718 10.8486 10.8486 14.4054 14.4054 15.1340 15.1340 k = 0.3333 0.5774 0.2943 ( 2424 PWs) bands (ev): -1.7951 -1.7951 -1.7899 -1.7899 3.1603 3.1603 3.7572 3.7572 3.7894 3.7894 4.6127 4.6127 5.1804 5.1804 5.2591 5.2591 5.4511 5.4511 5.6977 5.6977 5.7929 5.7929 5.9233 5.9233 6.1804 6.1804 6.1842 6.1842 6.5158 6.5158 6.5714 6.5714 10.8827 10.8827 10.9633 10.9633 14.5623 14.5623 15.1599 15.1599 k = 0.3333 0.5774 0.3066 ( 2427 PWs) bands (ev): -1.7914 -1.7914 -1.7861 -1.7861 3.2327 3.2327 3.7397 3.7397 3.7730 3.7730 4.5076 4.5076 5.1813 5.1813 5.2595 5.2595 5.4724 5.4724 5.6978 5.6978 5.7797 5.7797 5.9061 5.9061 6.1757 6.1757 6.1876 6.1876 6.5025 6.5025 6.5565 6.5565 10.9858 10.9858 11.0703 11.0703 14.7061 14.7061 15.1861 15.1861 k = 0.3333 0.5774 0.3189 ( 2433 PWs) bands (ev): -1.7881 -1.7881 -1.7828 -1.7828 3.3078 3.3078 3.7243 3.7243 3.7585 3.7585 4.4039 4.4039 5.1822 5.1822 5.2599 5.2599 5.4942 5.4942 5.6977 5.6977 5.7654 5.7654 5.8905 5.8905 6.1716 6.1716 6.1908 6.1908 6.4911 6.4911 6.5434 6.5434 11.0796 11.0796 11.1679 11.1679 14.8329 14.8329 15.2126 15.2126 k = 0.3333 0.5774 0.3311 ( 2418 PWs) bands (ev): -1.7852 -1.7852 -1.7799 -1.7799 3.3852 3.3852 3.7109 3.7109 3.7460 3.7460 4.3019 4.3019 5.1832 5.1832 5.2605 5.2605 5.5163 5.5163 5.6976 5.6976 5.7501 5.7501 5.8770 5.8770 6.1684 6.1684 6.1941 6.1941 6.4818 6.4818 6.5324 6.5324 11.1626 11.1626 11.2545 11.2545 14.9393 14.9393 15.2393 15.2393 k = 0.3333 0.5774 0.3434 ( 2418 PWs) bands (ev): -1.7828 -1.7828 -1.7775 -1.7775 3.4649 3.4649 3.6998 3.6998 3.7358 3.7358 4.2018 4.2018 5.1840 5.1840 5.2610 5.2610 5.5380 5.5380 5.6974 5.6974 5.7337 5.7337 5.8658 5.8658 6.1656 6.1656 6.1969 6.1969 6.4741 6.4741 6.5233 6.5233 11.2334 11.2334 11.3285 11.3285 15.0227 15.0227 15.2660 15.2660 k = 0.3333 0.5774 0.3557 ( 2418 PWs) bands (ev): -1.7809 -1.7809 -1.7756 -1.7756 3.5463 3.5463 3.6911 3.6911 3.7284 3.7284 4.1039 4.1039 5.1846 5.1846 5.2614 5.2614 5.5589 5.5589 5.6972 5.6972 5.7169 5.7169 5.8571 5.8571 6.1635 6.1635 6.1993 6.1993 6.4683 6.4683 6.5161 6.5161 11.2903 11.2903 11.3883 11.3883 15.0832 15.0832 15.2911 15.2911 k = 0.3333 0.5774 0.3679 ( 2418 PWs) bands (ev): -1.7796 -1.7796 -1.7742 -1.7742 3.6273 3.6273 3.6847 3.6847 3.7253 3.7253 4.0088 4.0088 5.1851 5.1851 5.2618 5.2618 5.5779 5.5779 5.6970 5.6970 5.7007 5.7007 5.8509 5.8509 6.1619 6.1619 6.2010 6.2010 6.4641 6.4641 6.5110 6.5110 11.3320 11.3320 11.4322 11.4322 15.1230 15.1230 15.3121 15.3121 k = 0.3333 0.5774 0.3802 ( 2418 PWs) bands (ev): -1.7787 -1.7787 -1.7734 -1.7734 3.6809 3.6809 3.6910 3.6910 3.7418 3.7418 3.9182 3.9182 5.1854 5.1854 5.2620 5.2620 5.5928 5.5928 5.6874 5.6874 5.6969 5.6969 5.8473 5.8473 6.1610 6.1610 6.2021 6.2021 6.4616 6.4616 6.5079 6.5079 11.3576 11.3576 11.4591 11.4591 15.1452 15.1452 15.3259 15.3259 k = 0.3333 0.5774 0.3925 ( 2418 PWs) bands (ev): -1.7785 -1.7785 -1.7731 -1.7731 3.6797 3.6797 3.7030 3.7030 3.7888 3.7888 3.8557 3.8557 5.1856 5.1856 5.2621 5.2621 5.5989 5.5989 5.6819 5.6819 5.6968 5.6968 5.8460 5.8460 6.1607 6.1607 6.2025 6.2025 6.4608 6.4608 6.5068 6.5068 11.3661 11.3661 11.4681 11.4681 15.1524 15.1524 15.3307 15.3307 Writing output data file CuAs.save init_run : 0.13s CPU 0.23s WALL ( 1 calls) electrons : 68.16s CPU 69.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 68.16s CPU 69.77s 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 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 357 calls) cegterg : 60.47s CPU 61.65s WALL ( 376 calls) Called by sum_band: Called by *egterg: h_psi : 37.26s CPU 38.44s WALL ( 5498 calls) s_psi : 2.65s CPU 2.64s WALL ( 5498 calls) g_psi : 0.06s CPU 0.09s WALL ( 4765 calls) cdiaghg : 21.52s CPU 21.68s WALL ( 5122 calls) cegterg:over : 2.08s CPU 2.06s WALL ( 4765 calls) cegterg:upda : 1.45s CPU 1.37s WALL ( 4765 calls) cegterg:last : 0.98s CPU 1.04s WALL ( 1081 calls) cdiaghg:chol : 1.03s CPU 1.16s WALL ( 5122 calls) cdiaghg:inve : 0.52s CPU 0.53s WALL ( 5122 calls) cdiaghg:para : 1.27s CPU 1.34s WALL ( 10244 calls) Called by h_psi: h_psi:vloc : 33.32s CPU 34.36s WALL ( 5498 calls) h_psi:vnl : 3.90s CPU 4.02s WALL ( 5498 calls) add_vuspsi : 2.16s CPU 2.11s WALL ( 5498 calls) General routines calbec : 1.72s CPU 1.89s WALL ( 5498 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.33s CPU 32.37s WALL ( 521340 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.13s WALL ( 714 calls) Parallel routines fft_scatter : 11.97s CPU 12.30s WALL ( 521363 calls) PWSCF : 1m19.01s CPU 1m29.39s WALL This run was terminated on: 20:37: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=