Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:40 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: ./ZrTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 21 21 6 802 802 126 Max 23 23 7 805 805 131 Sum 769 769 223 28929 28929 4609 bravais-lattice index = 14 lattice parameter (alat) = 7.4701 a.u. unit-cell volume = 607.0248 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.470087 celldm(2)= 1.000000 celldm(3)= 1.681508 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 1.681508 ) 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 0.594704 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( -0.8407539 ) 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= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0030030 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0030030 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0030030 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0030030 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0030030 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0030030 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0030030 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0030030 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0030030 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0030030 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0030030 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0030030 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0030030 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0030030 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0030030 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0030030 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030030 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0030030 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0030030 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0030030 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0030030 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0030030 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0030030 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0030030 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0030030 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0030030 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0030030 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0030030 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0030030 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0030030 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0030030 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0030030 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0030030 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0030030 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0030030 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0030030 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0030030 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0030030 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0030030 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0030030 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0030030 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0030030 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0030030 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0030030 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0030030 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0030030 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0030030 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0030030 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0030030 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0030030 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0030030 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0030030 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0030030 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0030030 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0030030 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0030030 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0030030 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0030030 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0030030 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0030030 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0030030 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0030030 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0030030 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0030030 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0030030 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0030030 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0030030 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0030030 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0030030 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0030030 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0030030 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0030030 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0030030 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0030030 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0030030 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0030030 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0030030 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0030030 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0030030 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0030030 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0030030 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0030030 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0030030 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0030030 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0030030 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0030030 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0030030 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0030030 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0030030 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0030030 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0030030 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0030030 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0030030 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0030030 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0030030 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0030030 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0030030 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0030030 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0030030 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0030030 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0123897), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0247794), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0371690), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0495587), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.0619484), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.0743380), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.0867277), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.0991174), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.1115071), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.1238967), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.1362864), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.1486761), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.1610658), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.1734554), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.1858451), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.1982348), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.2106245), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.2230141), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.2354038), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.2477935), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.2601832), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.2725728), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.2849625), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.2973522), wk = 0.0030030 k( 155) = ( 0.0000000 0.0000000 0.2973522), wk = 0.0030030 k( 156) = ( 0.0108696 0.0062755 0.2973522), wk = 0.0030030 k( 157) = ( 0.0217391 0.0125511 0.2973522), wk = 0.0030030 k( 158) = ( 0.0326087 0.0188266 0.2973522), wk = 0.0030030 k( 159) = ( 0.0434783 0.0251022 0.2973522), wk = 0.0030030 k( 160) = ( 0.0543478 0.0313777 0.2973522), wk = 0.0030030 k( 161) = ( 0.0652174 0.0376533 0.2973522), wk = 0.0030030 k( 162) = ( 0.0760870 0.0439288 0.2973522), wk = 0.0030030 k( 163) = ( 0.0869565 0.0502044 0.2973522), wk = 0.0030030 k( 164) = ( 0.0978261 0.0564799 0.2973522), wk = 0.0030030 k( 165) = ( 0.1086957 0.0627555 0.2973522), wk = 0.0030030 k( 166) = ( 0.1195652 0.0690310 0.2973522), wk = 0.0030030 k( 167) = ( 0.1304348 0.0753066 0.2973522), wk = 0.0030030 k( 168) = ( 0.1413043 0.0815821 0.2973522), wk = 0.0030030 k( 169) = ( 0.1521739 0.0878576 0.2973522), wk = 0.0030030 k( 170) = ( 0.1630435 0.0941332 0.2973522), wk = 0.0030030 k( 171) = ( 0.1739130 0.1004087 0.2973522), wk = 0.0030030 k( 172) = ( 0.1847826 0.1066843 0.2973522), wk = 0.0030030 k( 173) = ( 0.1956522 0.1129598 0.2973522), wk = 0.0030030 k( 174) = ( 0.2065217 0.1192354 0.2973522), wk = 0.0030030 k( 175) = ( 0.2173913 0.1255109 0.2973522), wk = 0.0030030 k( 176) = ( 0.2282609 0.1317865 0.2973522), wk = 0.0030030 k( 177) = ( 0.2391304 0.1380620 0.2973522), wk = 0.0030030 k( 178) = ( 0.2500000 0.1443376 0.2973522), wk = 0.0030030 k( 179) = ( 0.2608696 0.1506131 0.2973522), wk = 0.0030030 k( 180) = ( 0.2717391 0.1568887 0.2973522), wk = 0.0030030 k( 181) = ( 0.2826087 0.1631642 0.2973522), wk = 0.0030030 k( 182) = ( 0.2934783 0.1694398 0.2973522), wk = 0.0030030 k( 183) = ( 0.3043478 0.1757153 0.2973522), wk = 0.0030030 k( 184) = ( 0.3152174 0.1819908 0.2973522), wk = 0.0030030 k( 185) = ( 0.3260870 0.1882664 0.2973522), wk = 0.0030030 k( 186) = ( 0.3369565 0.1945419 0.2973522), wk = 0.0030030 k( 187) = ( 0.3478261 0.2008175 0.2973522), wk = 0.0030030 k( 188) = ( 0.3586956 0.2070930 0.2973522), wk = 0.0030030 k( 189) = ( 0.3695652 0.2133686 0.2973522), wk = 0.0030030 k( 190) = ( 0.3804348 0.2196441 0.2973522), wk = 0.0030030 k( 191) = ( 0.3913044 0.2259197 0.2973522), wk = 0.0030030 k( 192) = ( 0.4021739 0.2321952 0.2973522), wk = 0.0030030 k( 193) = ( 0.4130435 0.2384708 0.2973522), wk = 0.0030030 k( 194) = ( 0.4239130 0.2447463 0.2973522), wk = 0.0030030 k( 195) = ( 0.4347826 0.2510219 0.2973522), wk = 0.0030030 k( 196) = ( 0.4456522 0.2572974 0.2973522), wk = 0.0030030 k( 197) = ( 0.4565217 0.2635729 0.2973522), wk = 0.0030030 k( 198) = ( 0.4673913 0.2698485 0.2973522), wk = 0.0030030 k( 199) = ( 0.4782609 0.2761240 0.2973522), wk = 0.0030030 k( 200) = ( 0.4891304 0.2823996 0.2973522), wk = 0.0030030 k( 201) = ( 0.5000000 0.2886751 0.2973522), wk = 0.0030030 k( 202) = ( 0.5000000 0.2886751 0.2973522), wk = 0.0030030 k( 203) = ( 0.4938272 0.2993668 0.2973522), wk = 0.0030030 k( 204) = ( 0.4876543 0.3100585 0.2973522), wk = 0.0030030 k( 205) = ( 0.4814815 0.3207502 0.2973522), wk = 0.0030030 k( 206) = ( 0.4753086 0.3314418 0.2973522), wk = 0.0030030 k( 207) = ( 0.4691358 0.3421335 0.2973522), wk = 0.0030030 k( 208) = ( 0.4629630 0.3528252 0.2973522), wk = 0.0030030 k( 209) = ( 0.4567901 0.3635168 0.2973522), wk = 0.0030030 k( 210) = ( 0.4506173 0.3742085 0.2973522), wk = 0.0030030 k( 211) = ( 0.4444444 0.3849002 0.2973522), wk = 0.0030030 k( 212) = ( 0.4382716 0.3955918 0.2973522), wk = 0.0030030 k( 213) = ( 0.4320988 0.4062835 0.2973522), wk = 0.0030030 k( 214) = ( 0.4259259 0.4169752 0.2973522), wk = 0.0030030 k( 215) = ( 0.4197531 0.4276669 0.2973522), wk = 0.0030030 k( 216) = ( 0.4135802 0.4383585 0.2973522), wk = 0.0030030 k( 217) = ( 0.4074074 0.4490502 0.2973522), wk = 0.0030030 k( 218) = ( 0.4012346 0.4597419 0.2973522), wk = 0.0030030 k( 219) = ( 0.3950617 0.4704335 0.2973522), wk = 0.0030030 k( 220) = ( 0.3888889 0.4811252 0.2973522), wk = 0.0030030 k( 221) = ( 0.3827160 0.4918169 0.2973522), wk = 0.0030030 k( 222) = ( 0.3765432 0.5025086 0.2973522), wk = 0.0030030 k( 223) = ( 0.3703704 0.5132002 0.2973522), wk = 0.0030030 k( 224) = ( 0.3641975 0.5238919 0.2973522), wk = 0.0030030 k( 225) = ( 0.3580247 0.5345836 0.2973522), wk = 0.0030030 k( 226) = ( 0.3518519 0.5452753 0.2973522), wk = 0.0030030 k( 227) = ( 0.3456790 0.5559669 0.2973522), wk = 0.0030030 k( 228) = ( 0.3395062 0.5666586 0.2973522), wk = 0.0030030 k( 229) = ( 0.3333333 0.5773503 0.2973522), wk = 0.0030030 k( 230) = ( 0.3333333 0.5773503 0.2973522), wk = 0.0030030 k( 231) = ( 0.3270440 0.5664569 0.2973522), wk = 0.0030030 k( 232) = ( 0.3207547 0.5555635 0.2973522), wk = 0.0030030 k( 233) = ( 0.3144654 0.5446701 0.2973522), wk = 0.0030030 k( 234) = ( 0.3081761 0.5337767 0.2973522), wk = 0.0030030 k( 235) = ( 0.3018868 0.5228833 0.2973522), wk = 0.0030030 k( 236) = ( 0.2955975 0.5119899 0.2973522), wk = 0.0030030 k( 237) = ( 0.2893082 0.5010965 0.2973522), wk = 0.0030030 k( 238) = ( 0.2830189 0.4902031 0.2973522), wk = 0.0030030 k( 239) = ( 0.2767296 0.4793097 0.2973522), wk = 0.0030030 k( 240) = ( 0.2704402 0.4684163 0.2973522), wk = 0.0030030 k( 241) = ( 0.2641509 0.4575228 0.2973522), wk = 0.0030030 k( 242) = ( 0.2578616 0.4466295 0.2973522), wk = 0.0030030 k( 243) = ( 0.2515723 0.4357361 0.2973522), wk = 0.0030030 k( 244) = ( 0.2452830 0.4248427 0.2973522), wk = 0.0030030 k( 245) = ( 0.2389937 0.4139492 0.2973522), wk = 0.0030030 k( 246) = ( 0.2327044 0.4030558 0.2973522), wk = 0.0030030 k( 247) = ( 0.2264151 0.3921624 0.2973522), wk = 0.0030030 k( 248) = ( 0.2201258 0.3812691 0.2973522), wk = 0.0030030 k( 249) = ( 0.2138365 0.3703756 0.2973522), wk = 0.0030030 k( 250) = ( 0.2075472 0.3594822 0.2973522), wk = 0.0030030 k( 251) = ( 0.2012579 0.3485888 0.2973522), wk = 0.0030030 k( 252) = ( 0.1949685 0.3376954 0.2973522), wk = 0.0030030 k( 253) = ( 0.1886792 0.3268020 0.2973522), wk = 0.0030030 k( 254) = ( 0.1823899 0.3159086 0.2973522), wk = 0.0030030 k( 255) = ( 0.1761006 0.3050152 0.2973522), wk = 0.0030030 k( 256) = ( 0.1698113 0.2941218 0.2973522), wk = 0.0030030 k( 257) = ( 0.1635220 0.2832284 0.2973522), wk = 0.0030030 k( 258) = ( 0.1572327 0.2723350 0.2973522), wk = 0.0030030 k( 259) = ( 0.1509434 0.2614416 0.2973522), wk = 0.0030030 k( 260) = ( 0.1446541 0.2505482 0.2973522), wk = 0.0030030 k( 261) = ( 0.1383648 0.2396548 0.2973522), wk = 0.0030030 k( 262) = ( 0.1320755 0.2287614 0.2973522), wk = 0.0030030 k( 263) = ( 0.1257862 0.2178680 0.2973522), wk = 0.0030030 k( 264) = ( 0.1194969 0.2069746 0.2973522), wk = 0.0030030 k( 265) = ( 0.1132076 0.1960812 0.2973522), wk = 0.0030030 k( 266) = ( 0.1069182 0.1851878 0.2973522), wk = 0.0030030 k( 267) = ( 0.1006289 0.1742944 0.2973522), wk = 0.0030030 k( 268) = ( 0.0943396 0.1634010 0.2973522), wk = 0.0030030 k( 269) = ( 0.0880503 0.1525076 0.2973522), wk = 0.0030030 k( 270) = ( 0.0817610 0.1416142 0.2973522), wk = 0.0030030 k( 271) = ( 0.0754717 0.1307208 0.2973522), wk = 0.0030030 k( 272) = ( 0.0691824 0.1198274 0.2973522), wk = 0.0030030 k( 273) = ( 0.0628931 0.1089340 0.2973522), wk = 0.0030030 k( 274) = ( 0.0566038 0.0980406 0.2973522), wk = 0.0030030 k( 275) = ( 0.0503145 0.0871472 0.2973522), wk = 0.0030030 k( 276) = ( 0.0440252 0.0762538 0.2973522), wk = 0.0030030 k( 277) = ( 0.0377359 0.0653604 0.2973522), wk = 0.0030030 k( 278) = ( 0.0314465 0.0544670 0.2973522), wk = 0.0030030 k( 279) = ( 0.0251572 0.0435736 0.2973522), wk = 0.0030030 k( 280) = ( 0.0188679 0.0326802 0.2973522), wk = 0.0030030 k( 281) = ( 0.0125786 0.0217868 0.2973522), wk = 0.0030030 k( 282) = ( 0.0062893 0.0108934 0.2973522), wk = 0.0030030 k( 283) = ( 0.0000000 0.0000000 0.2973522), wk = 0.0030030 k( 284) = ( 0.5000000 0.2886751 0.2973522), wk = 0.0030030 k( 285) = ( 0.5000000 0.2886751 0.2849625), wk = 0.0030030 k( 286) = ( 0.5000000 0.2886751 0.2725728), wk = 0.0030030 k( 287) = ( 0.5000000 0.2886751 0.2601832), wk = 0.0030030 k( 288) = ( 0.5000000 0.2886751 0.2477935), wk = 0.0030030 k( 289) = ( 0.5000000 0.2886751 0.2354038), wk = 0.0030030 k( 290) = ( 0.5000000 0.2886751 0.2230141), wk = 0.0030030 k( 291) = ( 0.5000000 0.2886751 0.2106245), wk = 0.0030030 k( 292) = ( 0.5000000 0.2886751 0.1982348), wk = 0.0030030 k( 293) = ( 0.5000000 0.2886751 0.1858451), wk = 0.0030030 k( 294) = ( 0.5000000 0.2886751 0.1734554), wk = 0.0030030 k( 295) = ( 0.5000000 0.2886751 0.1610658), wk = 0.0030030 k( 296) = ( 0.5000000 0.2886751 0.1486761), wk = 0.0030030 k( 297) = ( 0.5000000 0.2886751 0.1362864), wk = 0.0030030 k( 298) = ( 0.5000000 0.2886751 0.1238967), wk = 0.0030030 k( 299) = ( 0.5000000 0.2886751 0.1115071), wk = 0.0030030 k( 300) = ( 0.5000000 0.2886751 0.0991174), wk = 0.0030030 k( 301) = ( 0.5000000 0.2886751 0.0867277), wk = 0.0030030 k( 302) = ( 0.5000000 0.2886751 0.0743380), wk = 0.0030030 k( 303) = ( 0.5000000 0.2886751 0.0619484), wk = 0.0030030 k( 304) = ( 0.5000000 0.2886751 0.0495587), wk = 0.0030030 k( 305) = ( 0.5000000 0.2886751 0.0371690), wk = 0.0030030 k( 306) = ( 0.5000000 0.2886751 0.0247794), wk = 0.0030030 k( 307) = ( 0.5000000 0.2886751 0.0123897), wk = 0.0030030 k( 308) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 309) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 310) = ( 0.3333333 0.5773503 0.0123897), wk = 0.0030030 k( 311) = ( 0.3333333 0.5773503 0.0247794), wk = 0.0030030 k( 312) = ( 0.3333333 0.5773503 0.0371690), wk = 0.0030030 k( 313) = ( 0.3333333 0.5773503 0.0495587), wk = 0.0030030 k( 314) = ( 0.3333333 0.5773503 0.0619484), wk = 0.0030030 k( 315) = ( 0.3333333 0.5773503 0.0743380), wk = 0.0030030 k( 316) = ( 0.3333333 0.5773503 0.0867277), wk = 0.0030030 k( 317) = ( 0.3333333 0.5773503 0.0991174), wk = 0.0030030 k( 318) = ( 0.3333333 0.5773503 0.1115071), wk = 0.0030030 k( 319) = ( 0.3333333 0.5773503 0.1238967), wk = 0.0030030 k( 320) = ( 0.3333333 0.5773503 0.1362864), wk = 0.0030030 k( 321) = ( 0.3333333 0.5773503 0.1486761), wk = 0.0030030 k( 322) = ( 0.3333333 0.5773503 0.1610658), wk = 0.0030030 k( 323) = ( 0.3333333 0.5773503 0.1734554), wk = 0.0030030 k( 324) = ( 0.3333333 0.5773503 0.1858451), wk = 0.0030030 k( 325) = ( 0.3333333 0.5773503 0.1982348), wk = 0.0030030 k( 326) = ( 0.3333333 0.5773503 0.2106245), wk = 0.0030030 k( 327) = ( 0.3333333 0.5773503 0.2230141), wk = 0.0030030 k( 328) = ( 0.3333333 0.5773503 0.2354038), wk = 0.0030030 k( 329) = ( 0.3333333 0.5773503 0.2477935), wk = 0.0030030 k( 330) = ( 0.3333333 0.5773503 0.2601832), wk = 0.0030030 k( 331) = ( 0.3333333 0.5773503 0.2725728), wk = 0.0030030 k( 332) = ( 0.3333333 0.5773503 0.2849625), wk = 0.0030030 k( 333) = ( 0.3333333 0.5773503 0.2973522), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0108696 -0.0000000 0.0000000), wk = 0.0030030 k( 3) = ( 0.0217391 -0.0000000 -0.0000000), wk = 0.0030030 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0434783 -0.0000000 -0.0000000), wk = 0.0030030 k( 6) = ( 0.0543478 -0.0000000 -0.0000000), wk = 0.0030030 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0760870 -0.0000000 -0.0000000), wk = 0.0030030 k( 9) = ( 0.0869565 -0.0000000 -0.0000000), wk = 0.0030030 k( 10) = ( 0.0978261 -0.0000000 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1086957 -0.0000000 -0.0000000), wk = 0.0030030 k( 12) = ( 0.1195652 -0.0000000 -0.0000000), wk = 0.0030030 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1413043 -0.0000000 -0.0000000), wk = 0.0030030 k( 15) = ( 0.1521739 -0.0000000 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1630435 -0.0000000 -0.0000000), wk = 0.0030030 k( 17) = ( 0.1739130 -0.0000000 -0.0000000), wk = 0.0030030 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0030030 k( 19) = ( 0.1956522 -0.0000000 -0.0000000), wk = 0.0030030 k( 20) = ( 0.2065217 -0.0000000 -0.0000000), wk = 0.0030030 k( 21) = ( 0.2173913 -0.0000000 -0.0000000), wk = 0.0030030 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2391304 -0.0000000 0.0000000), wk = 0.0030030 k( 24) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0030030 k( 25) = ( 0.2608696 -0.0000000 -0.0000000), wk = 0.0030030 k( 26) = ( 0.2717391 -0.0000000 -0.0000000), wk = 0.0030030 k( 27) = ( 0.2826087 -0.0000000 -0.0000000), wk = 0.0030030 k( 28) = ( 0.2934783 -0.0000000 -0.0000000), wk = 0.0030030 k( 29) = ( 0.3043478 -0.0000000 -0.0000000), wk = 0.0030030 k( 30) = ( 0.3152174 -0.0000000 0.0000000), wk = 0.0030030 k( 31) = ( 0.3260870 -0.0000000 -0.0000000), wk = 0.0030030 k( 32) = ( 0.3369565 -0.0000000 0.0000000), wk = 0.0030030 k( 33) = ( 0.3478261 -0.0000000 0.0000000), wk = 0.0030030 k( 34) = ( 0.3586956 -0.0000000 -0.0000000), wk = 0.0030030 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3804348 -0.0000000 -0.0000000), wk = 0.0030030 k( 37) = ( 0.3913044 -0.0000000 -0.0000000), wk = 0.0030030 k( 38) = ( 0.4021739 -0.0000000 -0.0000000), wk = 0.0030030 k( 39) = ( 0.4130435 -0.0000000 -0.0000000), wk = 0.0030030 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4456522 -0.0000000 -0.0000000), wk = 0.0030030 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0030030 k( 44) = ( 0.4673913 -0.0000000 0.0000000), wk = 0.0030030 k( 45) = ( 0.4782609 -0.0000000 -0.0000000), wk = 0.0030030 k( 46) = ( 0.4891304 0.0000000 -0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 48) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0030030 k( 50) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0030030 k( 52) = ( 0.4753086 0.0493827 -0.0000000), wk = 0.0030030 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0030030 k( 55) = ( 0.4567901 0.0864197 -0.0000000), wk = 0.0030030 k( 56) = ( 0.4506173 0.0987654 -0.0000000), wk = 0.0030030 k( 57) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0030030 k( 58) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0030030 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0030030 k( 60) = ( 0.4259259 0.1481482 0.0000000), wk = 0.0030030 k( 61) = ( 0.4197531 0.1604938 0.0000000), wk = 0.0030030 k( 62) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0030030 k( 63) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0030030 k( 64) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0030030 k( 67) = ( 0.3827160 0.2345679 -0.0000000), wk = 0.0030030 k( 68) = ( 0.3765432 0.2469136 0.0000000), wk = 0.0030030 k( 69) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0030030 k( 70) = ( 0.3641975 0.2716049 -0.0000000), wk = 0.0030030 k( 71) = ( 0.3580247 0.2839506 -0.0000000), wk = 0.0030030 k( 72) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0030030 k( 73) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0030030 k( 74) = ( 0.3395062 0.3209876 -0.0000000), wk = 0.0030030 k( 75) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030030 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030030 k( 77) = ( 0.3270440 0.3270440 -0.0000000), wk = 0.0030030 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0030030 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0030030 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0030030 k( 81) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0030030 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0030030 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0030030 k( 84) = ( 0.2830189 0.2830189 -0.0000000), wk = 0.0030030 k( 85) = ( 0.2767296 0.2767296 -0.0000000), wk = 0.0030030 k( 86) = ( 0.2704402 0.2704402 0.0000000), wk = 0.0030030 k( 87) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0030030 k( 88) = ( 0.2578616 0.2578616 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2389937 0.2389937 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2327044 0.2327044 -0.0000000), wk = 0.0030030 k( 93) = ( 0.2264151 0.2264151 0.0000000), wk = 0.0030030 k( 94) = ( 0.2201258 0.2201258 -0.0000000), wk = 0.0030030 k( 95) = ( 0.2138365 0.2138365 -0.0000000), wk = 0.0030030 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0030030 k( 97) = ( 0.2012579 0.2012579 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0030030 k( 99) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0030030 k( 100) = ( 0.1823899 0.1823899 -0.0000000), wk = 0.0030030 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0030030 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0030030 k( 103) = ( 0.1635220 0.1635220 -0.0000000), wk = 0.0030030 k( 104) = ( 0.1572327 0.1572327 -0.0000000), wk = 0.0030030 k( 105) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0030030 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1383648 0.1383648 -0.0000000), wk = 0.0030030 k( 108) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0030030 k( 109) = ( 0.1257862 0.1257862 -0.0000000), wk = 0.0030030 k( 110) = ( 0.1194969 0.1194969 -0.0000000), wk = 0.0030030 k( 111) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0030030 k( 112) = ( 0.1069182 0.1069182 -0.0000000), wk = 0.0030030 k( 113) = ( 0.1006289 0.1006289 -0.0000000), wk = 0.0030030 k( 114) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0030030 k( 115) = ( 0.0880503 0.0880503 -0.0000000), wk = 0.0030030 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0030030 k( 118) = ( 0.0691824 0.0691824 -0.0000000), wk = 0.0030030 k( 119) = ( 0.0628931 0.0628931 -0.0000000), wk = 0.0030030 k( 120) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0030030 k( 121) = ( 0.0503145 0.0503145 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0440252 0.0440252 -0.0000000), wk = 0.0030030 k( 123) = ( 0.0377359 0.0377359 -0.0000000), wk = 0.0030030 k( 124) = ( 0.0314465 0.0314465 -0.0000000), wk = 0.0030030 k( 125) = ( 0.0251572 0.0251572 -0.0000000), wk = 0.0030030 k( 126) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0030030 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0030030 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 156) = ( 0.0108696 -0.0000000 0.5000000), wk = 0.0030030 k( 157) = ( 0.0217391 -0.0000000 0.5000000), wk = 0.0030030 k( 158) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0030030 k( 159) = ( 0.0434783 -0.0000000 0.5000000), wk = 0.0030030 k( 160) = ( 0.0543478 -0.0000000 0.5000000), wk = 0.0030030 k( 161) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0030030 k( 162) = ( 0.0760870 -0.0000000 0.5000000), wk = 0.0030030 k( 163) = ( 0.0869565 -0.0000000 0.5000000), wk = 0.0030030 k( 164) = ( 0.0978261 -0.0000000 0.5000000), wk = 0.0030030 k( 165) = ( 0.1086957 -0.0000000 0.5000000), wk = 0.0030030 k( 166) = ( 0.1195652 -0.0000000 0.5000000), wk = 0.0030030 k( 167) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0030030 k( 168) = ( 0.1413043 -0.0000000 0.5000000), wk = 0.0030030 k( 169) = ( 0.1521739 -0.0000000 0.5000000), wk = 0.0030030 k( 170) = ( 0.1630435 -0.0000000 0.5000000), wk = 0.0030030 k( 171) = ( 0.1739130 -0.0000000 0.5000000), wk = 0.0030030 k( 172) = ( 0.1847826 -0.0000000 0.5000000), wk = 0.0030030 k( 173) = ( 0.1956522 -0.0000000 0.5000000), wk = 0.0030030 k( 174) = ( 0.2065217 -0.0000000 0.5000000), wk = 0.0030030 k( 175) = ( 0.2173913 -0.0000000 0.5000000), wk = 0.0030030 k( 176) = ( 0.2282609 -0.0000000 0.5000000), wk = 0.0030030 k( 177) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0030030 k( 178) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0030030 k( 179) = ( 0.2608696 -0.0000000 0.5000000), wk = 0.0030030 k( 180) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0030030 k( 181) = ( 0.2826087 -0.0000000 0.5000000), wk = 0.0030030 k( 182) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0030030 k( 183) = ( 0.3043478 -0.0000000 0.5000000), wk = 0.0030030 k( 184) = ( 0.3152174 -0.0000000 0.5000000), wk = 0.0030030 k( 185) = ( 0.3260870 -0.0000000 0.5000000), wk = 0.0030030 k( 186) = ( 0.3369565 -0.0000000 0.5000000), wk = 0.0030030 k( 187) = ( 0.3478261 -0.0000000 0.5000000), wk = 0.0030030 k( 188) = ( 0.3586956 -0.0000000 0.5000000), wk = 0.0030030 k( 189) = ( 0.3695652 -0.0000000 0.5000000), wk = 0.0030030 k( 190) = ( 0.3804348 -0.0000000 0.5000000), wk = 0.0030030 k( 191) = ( 0.3913044 -0.0000000 0.5000000), wk = 0.0030030 k( 192) = ( 0.4021739 -0.0000000 0.5000000), wk = 0.0030030 k( 193) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0030030 k( 194) = ( 0.4239130 -0.0000000 0.5000000), wk = 0.0030030 k( 195) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0030030 k( 196) = ( 0.4456522 -0.0000000 0.5000000), wk = 0.0030030 k( 197) = ( 0.4565217 -0.0000000 0.5000000), wk = 0.0030030 k( 198) = ( 0.4673913 -0.0000000 0.5000000), wk = 0.0030030 k( 199) = ( 0.4782609 -0.0000000 0.5000000), wk = 0.0030030 k( 200) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0030030 k( 201) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 202) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 203) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0030030 k( 204) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0030030 k( 205) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0030030 k( 206) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0030030 k( 207) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0030030 k( 208) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0030030 k( 209) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0030030 k( 210) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0030030 k( 211) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0030030 k( 212) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0030030 k( 213) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0030030 k( 214) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0030030 k( 215) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0030030 k( 216) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0030030 k( 217) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0030030 k( 218) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0030030 k( 219) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0030030 k( 220) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0030030 k( 221) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0030030 k( 222) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0030030 k( 223) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0030030 k( 224) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0030030 k( 225) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0030030 k( 226) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0030030 k( 227) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0030030 k( 228) = ( 0.3395062 0.3209876 0.5000000), wk = 0.0030030 k( 229) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 231) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0030030 k( 232) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0030030 k( 233) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0030030 k( 234) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0030030 k( 235) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0030030 k( 236) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0030030 k( 237) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0030030 k( 238) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0030030 k( 239) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0030030 k( 240) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0030030 k( 241) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0030030 k( 242) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0030030 k( 243) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0030030 k( 244) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0030030 k( 245) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0030030 k( 246) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0030030 k( 247) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0030030 k( 248) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0030030 k( 249) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0030030 k( 250) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0030030 k( 251) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0030030 k( 252) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0030030 k( 253) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0030030 k( 254) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0030030 k( 255) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0030030 k( 256) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0030030 k( 257) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0030030 k( 258) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0030030 k( 259) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0030030 k( 260) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0030030 k( 261) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0030030 k( 262) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0030030 k( 263) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0030030 k( 264) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0030030 k( 265) = ( 0.1132076 0.1132075 0.5000000), wk = 0.0030030 k( 266) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0030030 k( 267) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0030030 k( 268) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0030030 k( 269) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0030030 k( 270) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0030030 k( 271) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0030030 k( 272) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0030030 k( 273) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0030030 k( 274) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0030030 k( 275) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0030030 k( 276) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0030030 k( 277) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0030030 k( 278) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0030030 k( 279) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0030030 k( 280) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0030030 k( 281) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0030030 k( 282) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0030030 k( 283) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 284) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0030030 k( 285) = ( 0.5000000 -0.0000000 0.4791667), wk = 0.0030030 k( 286) = ( 0.5000000 -0.0000000 0.4583333), wk = 0.0030030 k( 287) = ( 0.5000000 -0.0000000 0.4375000), wk = 0.0030030 k( 288) = ( 0.5000000 -0.0000000 0.4166667), wk = 0.0030030 k( 289) = ( 0.5000000 -0.0000000 0.3958333), wk = 0.0030030 k( 290) = ( 0.5000000 -0.0000000 0.3750000), wk = 0.0030030 k( 291) = ( 0.5000000 -0.0000000 0.3541667), wk = 0.0030030 k( 292) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0030030 k( 293) = ( 0.5000000 -0.0000000 0.3125000), wk = 0.0030030 k( 294) = ( 0.5000000 -0.0000000 0.2916667), wk = 0.0030030 k( 295) = ( 0.5000000 -0.0000000 0.2708333), wk = 0.0030030 k( 296) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0030030 k( 297) = ( 0.5000000 -0.0000000 0.2291667), wk = 0.0030030 k( 298) = ( 0.5000000 -0.0000000 0.2083333), wk = 0.0030030 k( 299) = ( 0.5000000 -0.0000000 0.1875000), wk = 0.0030030 k( 300) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0030030 k( 301) = ( 0.5000000 -0.0000000 0.1458333), wk = 0.0030030 k( 302) = ( 0.5000000 -0.0000000 0.1250000), wk = 0.0030030 k( 303) = ( 0.5000000 -0.0000000 0.1041667), wk = 0.0030030 k( 304) = ( 0.5000000 -0.0000000 0.0833333), wk = 0.0030030 k( 305) = ( 0.5000000 -0.0000000 0.0625000), wk = 0.0030030 k( 306) = ( 0.5000000 -0.0000000 0.0416667), wk = 0.0030030 k( 307) = ( 0.5000000 -0.0000000 0.0208333), wk = 0.0030030 k( 308) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0030030 k( 309) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030030 k( 310) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030030 k( 311) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030030 k( 312) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030030 k( 313) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030030 k( 314) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030030 k( 315) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030030 k( 316) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030030 k( 317) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030030 k( 318) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030030 k( 319) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030030 k( 320) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030030 k( 321) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030030 k( 322) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030030 k( 323) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030030 k( 324) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030030 k( 325) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030030 k( 326) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030030 k( 327) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030030 k( 328) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030030 k( 329) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030030 k( 330) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030030 k( 331) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030030 k( 332) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030030 k( 333) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 Dense grid: 28929 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 216, 28) NL pseudopotentials 0.16 Mb ( 108, 100) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 805) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 216, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 100, 2, 28) The potential is recalculated from file : ./ZrTe.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 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.6 secs Computing kpt #: 16 total cpu time spent up to now is 5.8 secs Computing kpt #: 17 total cpu time spent up to now is 6.0 secs Computing kpt #: 18 total cpu time spent up to now is 6.2 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up 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Computing kpt #: 57 total cpu time spent up to now is 15.3 secs Computing kpt #: 58 total cpu time spent up to now is 15.6 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.3 secs Computing kpt #: 61 total cpu time spent up to now is 16.7 secs Computing kpt #: 62 total cpu time spent up to now is 17.1 secs Computing kpt #: 63 total cpu time spent up to now is 17.4 secs Computing kpt #: 64 total cpu time spent up to now is 17.7 secs Computing kpt #: 65 total cpu time spent up to now is 17.9 secs Computing kpt #: 66 total cpu time spent up to now is 18.2 secs Computing kpt #: 67 total cpu time spent up to now is 18.4 secs Computing kpt #: 68 total cpu time spent up to now is 18.6 secs Computing kpt #: 69 total cpu time spent up to now is 18.9 secs Computing kpt #: 70 total cpu time spent up to now is 19.1 secs Computing kpt #: 71 total cpu time spent up to now is 19.3 secs Computing kpt #: 72 total cpu time spent up to now is 19.6 secs Computing kpt #: 73 total cpu time spent up to now is 19.8 secs Computing kpt #: 74 total cpu time spent up to now is 20.0 secs Computing kpt #: 75 total cpu time spent up to now is 20.2 secs Computing kpt #: 76 total cpu time spent up to now is 20.5 secs Computing kpt #: 77 total cpu time spent up to now is 20.7 secs Computing kpt #: 78 total cpu time spent up to now is 20.9 secs Computing kpt #: 79 total cpu time spent up to now is 21.1 secs Computing kpt #: 80 total cpu time spent up to now is 21.4 secs Computing kpt #: 81 total cpu time spent up to now is 21.6 secs Computing kpt #: 82 total cpu time spent up to now is 21.9 secs Computing kpt #: 83 total cpu time spent up to now is 22.2 secs Computing kpt #: 84 total cpu time spent up to now is 22.5 secs Computing kpt #: 85 total cpu time spent up to now is 22.9 secs Computing kpt #: 86 total cpu time spent up to now is 23.2 secs Computing kpt #: 87 total cpu time spent up to now is 23.6 secs Computing kpt #: 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secs Computing kpt #: 150 total cpu time spent up to now is 39.8 secs Computing kpt #: 151 total cpu time spent up to now is 40.1 secs Computing kpt #: 152 total cpu time spent up to now is 40.3 secs Computing kpt #: 153 total cpu time spent up to now is 40.5 secs Computing kpt #: 154 total cpu time spent up to now is 40.7 secs Computing kpt #: 155 total cpu time spent up to now is 41.0 secs Computing kpt #: 156 total cpu time spent up to now is 41.2 secs Computing kpt #: 157 total cpu time spent up to now is 41.4 secs Computing kpt #: 158 total cpu time spent up to now is 41.6 secs Computing kpt #: 159 total cpu time spent up to now is 41.8 secs Computing kpt #: 160 total cpu time spent up to now is 42.1 secs Computing kpt #: 161 total cpu time spent up to now is 42.3 secs Computing kpt #: 162 total cpu time spent up to now is 42.5 secs Computing kpt #: 163 total cpu time spent up to now is 42.7 secs Computing kpt #: 164 total cpu time spent up to now is 42.9 secs Computing kpt #: 165 total cpu time spent up to now is 43.2 secs Computing kpt #: 166 total cpu time spent up to now is 43.4 secs Computing kpt #: 167 total cpu time spent up to now is 43.6 secs Computing kpt #: 168 total cpu time spent up to now is 43.8 secs Computing kpt #: 169 total cpu time spent up to now is 44.1 secs Computing kpt #: 170 total cpu time spent up to now is 44.3 secs Computing kpt #: 171 total cpu time spent up to now is 44.6 secs Computing kpt #: 172 total cpu time spent up to now is 44.8 secs Computing kpt #: 173 total cpu time spent up to now is 45.1 secs Computing kpt #: 174 total cpu time spent up to now is 45.3 secs Computing kpt #: 175 total cpu time spent up to now is 45.6 secs Computing kpt #: 176 total cpu time spent up to now is 45.8 secs Computing kpt #: 177 total cpu time spent up to now is 46.1 secs Computing kpt #: 178 total cpu time spent up to now is 46.3 secs Computing kpt #: 179 total cpu time spent up to now is 46.6 secs Computing kpt #: 180 total cpu time spent up 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Computing kpt #: 196 total cpu time spent up to now is 50.9 secs Computing kpt #: 197 total cpu time spent up to now is 51.2 secs Computing kpt #: 198 total cpu time spent up to now is 51.5 secs Computing kpt #: 199 total cpu time spent up to now is 51.7 secs Computing kpt #: 200 total cpu time spent up to now is 52.0 secs Computing kpt #: 201 total cpu time spent up to now is 52.2 secs Computing kpt #: 202 total cpu time spent up to now is 52.5 secs Computing kpt #: 203 total cpu time spent up to now is 52.8 secs Computing kpt #: 204 total cpu time spent up to now is 53.0 secs Computing kpt #: 205 total cpu time spent up to now is 53.3 secs Computing kpt #: 206 total cpu time spent up to now is 53.6 secs Computing kpt #: 207 total cpu time spent up to now is 53.8 secs Computing kpt #: 208 total cpu time spent up to now is 54.1 secs Computing kpt #: 209 total cpu time spent up to now is 54.4 secs Computing kpt #: 210 total cpu time spent up to now is 54.7 secs Computing kpt #: 211 total cpu time spent up to now is 55.0 secs Computing kpt #: 212 total cpu time spent up to now is 55.2 secs Computing kpt #: 213 total cpu time spent up to now is 55.5 secs Computing kpt #: 214 total cpu time spent up to now is 55.7 secs Computing kpt #: 215 total cpu time spent up to now is 56.0 secs Computing kpt #: 216 total cpu time spent up to now is 56.3 secs Computing kpt #: 217 total cpu time spent up to now is 56.5 secs Computing kpt #: 218 total cpu time spent up to now is 56.8 secs Computing kpt #: 219 total cpu time spent up to now is 57.1 secs Computing kpt #: 220 total cpu time spent up to now is 57.3 secs Computing kpt #: 221 total cpu time spent up to now is 57.6 secs Computing kpt #: 222 total cpu time spent up to now is 57.9 secs Computing kpt #: 223 total cpu time spent up to now is 58.1 secs Computing kpt #: 224 total cpu time spent up to now is 58.4 secs Computing kpt #: 225 total cpu time spent up to now is 58.7 secs Computing kpt #: 226 total cpu time spent up to now is 59.1 secs Computing kpt #: 227 total cpu time spent up to now is 59.4 secs Computing kpt #: 228 total cpu time spent up to now is 59.8 secs Computing kpt #: 229 total cpu time spent up to now is 60.1 secs Computing kpt #: 230 total cpu time spent up to now is 60.4 secs Computing kpt #: 231 total cpu time spent up to now is 60.7 secs Computing kpt #: 232 total cpu time spent up to now is 61.1 secs Computing kpt #: 233 total cpu time spent up to now is 61.4 secs Computing kpt #: 234 total cpu time spent up to now is 61.8 secs Computing kpt #: 235 total cpu time spent up to now is 62.1 secs Computing kpt #: 236 total cpu time spent up to now is 62.4 secs Computing kpt #: 237 total cpu time spent up to now is 62.6 secs Computing kpt #: 238 total cpu time spent up to now is 62.9 secs Computing kpt #: 239 total cpu time spent up to now is 63.2 secs Computing kpt #: 240 total cpu time spent up to now is 63.4 secs Computing kpt #: 241 total cpu time spent up to now is 63.7 secs Computing kpt #: 242 total cpu time spent up to now is 64.0 secs Computing kpt #: 243 total cpu time spent up to now is 64.2 secs Computing kpt #: 244 total cpu time spent up to now is 64.5 secs Computing kpt #: 245 total cpu time spent up to now is 64.7 secs Computing kpt #: 246 total cpu time spent up to now is 65.0 secs Computing kpt #: 247 total cpu time spent up to now is 65.2 secs Computing kpt #: 248 total cpu time spent up to now is 65.5 secs Computing kpt #: 249 total cpu time spent up to now is 65.7 secs Computing kpt #: 250 total cpu time spent up to now is 66.0 secs Computing kpt #: 251 total cpu time spent up to now is 66.2 secs Computing kpt #: 252 total cpu time spent up to now is 66.5 secs Computing kpt #: 253 total cpu time spent up to now is 66.7 secs Computing kpt #: 254 total cpu time spent up to now is 67.0 secs Computing kpt #: 255 total cpu time spent up to now is 67.3 secs Computing kpt #: 256 total cpu time spent up to now is 67.6 secs Computing kpt #: 257 total cpu time spent up to now is 67.8 secs Computing kpt #: 258 total cpu time spent up to now is 68.1 secs Computing kpt #: 259 total cpu time spent up to now is 68.4 secs Computing kpt #: 260 total cpu time spent up to now is 68.6 secs Computing kpt #: 261 total cpu time spent up to now is 68.9 secs Computing kpt #: 262 total cpu time spent up to now is 69.1 secs Computing kpt #: 263 total cpu time spent up to now is 69.4 secs Computing kpt #: 264 total cpu time spent up to now is 69.7 secs Computing kpt #: 265 total cpu time spent up to now is 69.9 secs Computing kpt #: 266 total cpu time spent up to now is 70.2 secs Computing kpt #: 267 total cpu time spent up to now is 70.4 secs Computing kpt #: 268 total cpu time spent up to now is 70.7 secs Computing kpt #: 269 total cpu time spent up to now is 70.9 secs Computing kpt #: 270 total cpu time spent up to now is 71.1 secs Computing kpt #: 271 total cpu time spent up to now is 71.4 secs Computing kpt #: 272 total cpu time spent up to now is 71.6 secs Computing kpt #: 273 total cpu time spent up to now is 71.8 secs Computing kpt #: 274 total cpu time spent up to now is 72.0 secs Computing kpt #: 275 total cpu time spent up to now is 72.3 secs Computing kpt #: 276 total cpu time spent up to now is 72.5 secs Computing kpt #: 277 total cpu time spent up to now is 72.7 secs Computing kpt #: 278 total cpu time spent up to now is 72.9 secs Computing kpt #: 279 total cpu time spent up to now is 73.2 secs Computing kpt #: 280 total cpu time spent up to now is 73.4 secs Computing kpt #: 281 total cpu time spent up to now is 73.6 secs Computing kpt #: 282 total cpu time spent up to now is 73.8 secs Computing kpt #: 283 total cpu time spent up to now is 74.0 secs Computing kpt #: 284 total cpu time spent up to now is 74.3 secs Computing kpt #: 285 total cpu time spent up to now is 74.6 secs Computing kpt #: 286 total cpu time spent up to now is 74.8 secs Computing kpt #: 287 total cpu time spent up to now is 75.1 secs Computing kpt #: 288 total cpu time spent up to now is 75.4 secs Computing kpt #: 289 total cpu time spent up to now is 75.6 secs Computing kpt #: 290 total cpu time spent up to now is 75.9 secs Computing kpt #: 291 total cpu time spent up to now is 76.3 secs Computing kpt #: 292 total cpu time spent up to now is 76.7 secs Computing kpt #: 293 total cpu time spent up to now is 77.0 secs Computing kpt #: 294 total cpu time spent up to now is 77.2 secs Computing kpt #: 295 total cpu time spent up to now is 77.5 secs Computing kpt #: 296 total cpu time spent up to now is 77.8 secs Computing kpt #: 297 total cpu time spent up to now is 78.1 secs Computing kpt #: 298 total cpu time spent up to now is 78.3 secs Computing kpt #: 299 total cpu time spent up to now is 78.6 secs Computing kpt #: 300 total cpu time spent up to now is 78.8 secs Computing kpt #: 301 total cpu time spent up to now is 79.1 secs Computing kpt #: 302 total cpu time spent up to now is 79.3 secs Computing kpt #: 303 total cpu time spent up to now is 79.5 secs Computing kpt #: 304 total cpu time spent up to now is 79.8 secs Computing kpt #: 305 total cpu time spent up to now is 80.0 secs Computing kpt #: 306 total cpu time spent up to now is 80.3 secs Computing kpt #: 307 total cpu time spent up to now is 80.5 secs Computing kpt #: 308 total cpu time spent up to now is 80.8 secs Computing kpt #: 309 total cpu time spent up to now is 81.0 secs Computing kpt #: 310 total cpu time spent up to now is 81.2 secs Computing kpt #: 311 total cpu time spent up to now is 81.5 secs Computing kpt #: 312 total cpu time spent up to now is 81.7 secs Computing kpt #: 313 total cpu time spent up to now is 81.9 secs Computing kpt #: 314 total cpu time spent up to now is 82.2 secs Computing kpt #: 315 total cpu time spent up to now is 82.4 secs Computing kpt #: 316 total cpu time spent up to now is 82.6 secs Computing kpt #: 317 total cpu time spent up to now is 82.9 secs Computing kpt #: 318 total cpu time spent up to now is 83.1 secs Computing kpt #: 319 total cpu time spent up to now is 83.4 secs Computing kpt #: 320 total cpu time spent up to now is 83.6 secs Computing kpt #: 321 total cpu time spent up to now is 83.9 secs Computing kpt #: 322 total cpu time spent up to now is 84.2 secs Computing kpt #: 323 total cpu time spent up to now is 84.4 secs Computing kpt #: 324 total cpu time spent up to now is 84.7 secs Computing kpt #: 325 total cpu time spent up to now is 85.0 secs Computing kpt #: 326 total cpu time spent up to now is 85.3 secs Computing kpt #: 327 total cpu time spent up to now is 85.6 secs Computing kpt #: 328 total cpu time spent up to now is 85.9 secs Computing kpt #: 329 total cpu time spent up to now is 86.2 secs Computing kpt #: 330 total cpu time spent up to now is 86.5 secs Computing kpt #: 331 total cpu time spent up to now is 86.9 secs Computing kpt #: 332 total cpu time spent up to now is 87.3 secs Computing kpt #: 333 total cpu time spent up to now is 87.5 secs ethr = 5.00E-08, avg # of iterations = 23.2 total cpu time spent up to now is 87.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -3.4225 -3.4225 -1.8080 -1.8080 3.4085 3.4085 6.0174 6.0174 6.3795 6.3795 8.3422 8.3422 8.4810 8.4810 9.5422 9.5422 9.7187 9.7187 9.8489 9.8489 9.8675 9.8675 10.0423 10.0423 10.1009 10.1009 12.3868 12.3868 k = 0.0109 0.0063-0.0000 ( 3651 PWs) bands (ev): -3.4212 -3.4212 -1.8080 -1.8080 3.4103 3.4103 6.0171 6.0171 6.3790 6.3790 8.3359 8.3359 8.4764 8.4764 9.5094 9.5094 9.6623 9.6623 9.8696 9.8696 9.9207 9.9207 10.0512 10.0512 10.1132 10.1132 12.3870 12.3870 k = 0.0217 0.0126-0.0000 ( 3665 PWs) bands (ev): -3.4173 -3.4173 -1.8082 -1.8082 3.4158 3.4158 6.0159 6.0159 6.3775 6.3775 8.3156 8.3156 8.4647 8.4647 9.4311 9.4311 9.5637 9.5637 9.9139 9.9139 10.0106 10.0106 10.0664 10.0664 10.1576 10.1576 12.3874 12.3874 k = 0.0326 0.0188-0.0000 ( 3669 PWs) bands (ev): -3.4108 -3.4108 -1.8084 -1.8084 3.4249 3.4249 6.0139 6.0139 6.3751 6.3751 8.2782 8.2782 8.4504 8.4504 9.3322 9.3322 9.4574 9.4574 9.9651 9.9651 10.0794 10.0794 10.1039 10.1039 10.2321 10.2321 12.3882 12.3882 k = 0.0435 0.0251-0.0000 ( 3669 PWs) bands (ev): -3.4018 -3.4018 -1.8088 -1.8088 3.4377 3.4377 6.0110 6.0110 6.3719 6.3719 8.2227 8.2227 8.4361 8.4361 9.2240 9.2240 9.3496 9.3496 10.0197 10.0197 10.0929 10.0929 10.1961 10.1961 10.3230 10.3230 12.3892 12.3892 k = 0.0543 0.0314-0.0000 ( 3661 PWs) bands (ev): -3.3902 -3.3902 -1.8092 -1.8092 3.4540 3.4540 6.0070 6.0070 6.3681 6.3681 8.1509 8.1509 8.4215 8.4215 9.1121 9.1121 9.2430 9.2430 10.0768 10.0768 10.1090 10.1090 10.2862 10.2862 10.4213 10.4213 12.3901 12.3901 k = 0.0652 0.0377-0.0000 ( 3657 PWs) bands (ev): -3.3761 -3.3761 -1.8097 -1.8097 3.4739 3.4739 6.0019 6.0019 6.3638 6.3638 8.0657 8.0657 8.4038 8.4038 9.0006 9.0006 9.1388 9.1388 10.1238 10.1238 10.1394 10.1394 10.3749 10.3749 10.5219 10.5219 12.3906 12.3906 k = 0.0761 0.0439-0.0000 ( 3647 PWs) bands (ev): -3.3595 -3.3595 -1.8103 -1.8103 3.4974 3.4974 5.9954 5.9954 6.3592 6.3592 7.9696 7.9696 8.3794 8.3794 8.8942 8.8942 9.0380 9.0380 10.1468 10.1468 10.1964 10.1964 10.4626 10.4626 10.6217 10.6217 12.3903 12.3903 k = 0.0870 0.0502-0.0000 ( 3643 PWs) bands (ev): -3.3404 -3.3404 -1.8110 -1.8110 3.5243 3.5243 5.9873 5.9873 6.3546 6.3546 7.8645 7.8645 8.3432 8.3432 8.7983 8.7983 8.9416 8.9416 10.1713 10.1713 10.2534 10.2534 10.5500 10.5500 10.7185 10.7185 12.3891 12.3891 k = 0.0978 0.0565-0.0000 ( 3643 PWs) bands (ev): -3.3188 -3.3188 -1.8117 -1.8117 3.5547 3.5547 5.9776 5.9776 6.3501 6.3501 7.7515 7.7515 8.2902 8.2902 8.7175 8.7175 8.8509 8.8509 10.1986 10.1986 10.3081 10.3081 10.6371 10.6371 10.8107 10.8107 12.3869 12.3869 k = 0.1087 0.0628-0.0000 ( 3649 PWs) bands (ev): -3.2949 -3.2949 -1.8125 -1.8125 3.5884 3.5884 5.9661 5.9661 6.3459 6.3459 7.6318 7.6318 8.2185 8.2185 8.6517 8.6517 8.7695 8.7695 10.2288 10.2288 10.3603 10.3603 10.7233 10.7233 10.8969 10.8969 12.3837 12.3837 k = 0.1196 0.0690-0.0000 ( 3643 PWs) bands (ev): -3.2687 -3.2687 -1.8134 -1.8134 3.6255 3.6255 5.9527 5.9527 6.3421 6.3421 7.5062 7.5062 8.1314 8.1314 8.5913 8.5913 8.7042 8.7042 10.2620 10.2620 10.4101 10.4101 10.8074 10.8074 10.9767 10.9767 12.3799 12.3799 k = 0.1304 0.0753-0.0000 ( 3639 PWs) bands (ev): -3.2402 -3.2402 -1.8143 -1.8143 3.6658 3.6658 5.9373 5.9373 6.3386 6.3386 7.3754 7.3754 8.0345 8.0345 8.5253 8.5253 8.6612 8.6612 10.2981 10.2981 10.4578 10.4578 10.8870 10.8870 11.0506 11.0506 12.3756 12.3756 k = 0.1413 0.0816-0.0000 ( 3649 PWs) bands (ev): -3.2095 -3.2095 -1.8152 -1.8152 3.7092 3.7092 5.9198 5.9198 6.3356 6.3356 7.2402 7.2402 7.9331 7.9331 8.4532 8.4532 8.6361 8.6361 10.3370 10.3370 10.5041 10.5041 10.9588 10.9588 11.1207 11.1207 12.3708 12.3708 k = 0.1522 0.0879-0.0000 ( 3645 PWs) bands (ev): -3.1766 -3.1766 -1.8162 -1.8162 3.7556 3.7556 5.9003 5.9003 6.3328 6.3328 7.1017 7.1017 7.8307 7.8307 8.3798 8.3798 8.6209 8.6209 10.3786 10.3786 10.5495 10.5495 11.0189 11.0189 11.1900 11.1900 12.3657 12.3657 k = 0.1630 0.0941-0.0000 ( 3649 PWs) bands (ev): -3.1417 -3.1417 -1.8172 -1.8172 3.8050 3.8050 5.8787 5.8787 6.3302 6.3302 6.9608 6.9608 7.7293 7.7293 8.3078 8.3078 8.6109 8.6109 10.4229 10.4229 10.5946 10.5946 11.0646 11.0646 11.2611 11.2611 12.3605 12.3605 k = 0.1739 0.1004-0.0000 ( 3649 PWs) bands (ev): -3.1048 -3.1048 -1.8182 -1.8182 3.8571 3.8571 5.8548 5.8548 6.3273 6.3273 6.8189 6.8189 7.6300 7.6300 8.2385 8.2385 8.6034 8.6034 10.4697 10.4697 10.6398 10.6398 11.0960 11.0960 11.3338 11.3338 12.3553 12.3553 k = 0.1848 0.1067-0.0000 ( 3645 PWs) bands (ev): -3.0661 -3.0661 -1.8191 -1.8191 3.9119 3.9119 5.8283 5.8283 6.3238 6.3238 6.6774 6.6774 7.5336 7.5336 8.1726 8.1726 8.5971 8.5971 10.5190 10.5190 10.6856 10.6856 11.1151 11.1151 11.4066 11.4066 12.3501 12.3501 k = 0.1957 0.1130-0.0000 ( 3651 PWs) bands (ev): -3.0256 -3.0256 -1.8200 -1.8200 3.9692 3.9692 5.7986 5.7986 6.3183 6.3183 6.5391 6.5391 7.4404 7.4404 8.1104 8.1104 8.5910 8.5910 10.5705 10.5705 10.7321 10.7321 11.1242 11.1242 11.4777 11.4777 12.3451 12.3451 k = 0.2065 0.1192-0.0000 ( 3655 PWs) bands (ev): -2.9834 -2.9834 -1.8209 -1.8209 4.0287 4.0287 5.7645 5.7645 6.3048 6.3048 6.4118 6.4118 7.3506 7.3506 8.0522 8.0522 8.5845 8.5845 10.6242 10.6242 10.7795 10.7795 11.1254 11.1254 11.5458 11.5458 12.3404 12.3404 k = 0.2174 0.1255-0.0000 ( 3649 PWs) bands (ev): -2.9398 -2.9398 -1.8217 -1.8217 4.0904 4.0904 5.7241 5.7241 6.2419 6.2419 6.3396 6.3396 7.2643 7.2643 7.9982 7.9982 8.5773 8.5773 10.6798 10.6798 10.8277 10.8277 11.1207 11.1207 11.6097 11.6097 12.3361 12.3361 k = 0.2283 0.1318-0.0000 ( 3637 PWs) bands (ev): -2.8947 -2.8947 -1.8224 -1.8224 4.1539 4.1539 5.6740 5.6740 6.1331 6.1331 6.3229 6.3229 7.1815 7.1815 7.9484 7.9484 8.5690 8.5690 10.7371 10.7371 10.8764 10.8764 11.1118 11.1118 11.6688 11.6688 12.3324 12.3324 k = 0.2391 0.1381-0.0000 ( 3639 PWs) bands (ev): -2.8485 -2.8485 -1.8229 -1.8229 4.2190 4.2190 5.6100 5.6100 6.0311 6.0311 6.3139 6.3139 7.1024 7.1024 7.9029 7.9029 8.5594 8.5594 10.7958 10.7958 10.9242 10.9242 11.1013 11.1013 11.7227 11.7227 12.3295 12.3295 k = 0.2500 0.1443-0.0000 ( 3639 PWs) bands (ev): -2.8013 -2.8013 -1.8233 -1.8233 4.2852 4.2852 5.5286 5.5286 5.9469 5.9469 6.3056 6.3056 7.0270 7.0270 7.8618 7.8618 8.5482 8.5482 10.8553 10.8553 10.9671 10.9671 11.0942 11.0942 11.7711 11.7711 12.3274 12.3274 k = 0.2609 0.1506-0.0000 ( 3639 PWs) bands (ev): -2.7532 -2.7532 -1.8236 -1.8236 4.3523 4.3523 5.4306 5.4306 5.8819 5.8819 6.2966 6.2966 6.9552 6.9552 7.8249 7.8249 8.5356 8.5356 10.9141 10.9141 10.9942 10.9942 11.1032 11.1032 11.8139 11.8139 12.3264 12.3264 k = 0.2717 0.1569-0.0000 ( 3627 PWs) bands (ev): -2.7045 -2.7045 -1.8235 -1.8235 4.4194 4.4194 5.3209 5.3209 5.8323 5.8323 6.2866 6.2866 6.8873 6.8873 7.7923 7.7923 8.5213 8.5213 10.9615 10.9615 11.0068 11.0068 11.1378 11.1378 11.8511 11.8511 12.3266 12.3266 k = 0.2826 0.1632-0.0000 ( 3614 PWs) bands (ev): -2.6554 -2.6554 -1.8232 -1.8232 4.4856 4.4856 5.2055 5.2055 5.7936 5.7936 6.2756 6.2756 6.8231 6.8231 7.7638 7.7638 8.5054 8.5054 10.9614 10.9614 11.0514 11.0514 11.1876 11.1876 11.8830 11.8830 12.3284 12.3284 k = 0.2935 0.1694-0.0000 ( 3614 PWs) bands (ev): -2.6061 -2.6061 -1.8226 -1.8226 4.5489 4.5489 5.0902 5.0902 5.7621 5.7621 6.2634 6.2634 6.7627 6.7627 7.7393 7.7393 8.4881 8.4881 10.9398 10.9398 11.1107 11.1107 11.2436 11.2436 11.9098 11.9098 12.3320 12.3320 k = 0.3043 0.1757-0.0000 ( 3612 PWs) bands (ev): -2.5570 -2.5570 -1.8216 -1.8216 4.6041 4.6041 4.9823 4.9823 5.7355 5.7355 6.2503 6.2503 6.7063 6.7063 7.7184 7.7184 8.4694 8.4694 10.9128 10.9128 11.1713 11.1713 11.3026 11.3026 11.9320 11.9320 12.3375 12.3375 k = 0.3152 0.1820-0.0000 ( 3612 PWs) bands (ev): -2.5084 -2.5084 -1.8201 -1.8201 4.6357 4.6357 4.8990 4.8990 5.7125 5.7125 6.2365 6.2365 6.6537 6.6537 7.7011 7.7011 8.4494 8.4494 10.8831 10.8831 11.2314 11.2314 11.3631 11.3631 11.9499 11.9499 12.3455 12.3455 k = 0.3261 0.1883-0.0000 ( 3610 PWs) bands (ev): -2.4606 -2.4606 -1.8181 -1.8181 4.6104 4.6104 4.8742 4.8742 5.6922 5.6922 6.2221 6.2221 6.6049 6.6049 7.6870 7.6870 8.4284 8.4284 10.8519 10.8519 11.2899 11.2899 11.4245 11.4245 11.9641 11.9641 12.3560 12.3560 k = 0.3370 0.1945-0.0000 ( 3610 PWs) bands (ev): -2.4139 -2.4139 -1.8154 -1.8154 4.5319 4.5319 4.9048 4.9048 5.6741 5.6741 6.2076 6.2076 6.5601 6.5601 7.6758 7.6758 8.4066 8.4066 10.8197 10.8197 11.3461 11.3461 11.4861 11.4861 11.9750 11.9750 12.3695 12.3695 k = 0.3478 0.2008-0.0000 ( 3610 PWs) bands (ev): -2.3688 -2.3688 -1.8120 -1.8120 4.4350 4.4350 4.9560 4.9560 5.6579 5.6579 6.1932 6.1932 6.5190 6.5190 7.6671 7.6671 8.3843 8.3843 10.7869 10.7869 11.3993 11.3993 11.5473 11.5473 11.9831 11.9831 12.3862 12.3862 k = 0.3587 0.2071-0.0000 ( 3608 PWs) bands (ev): -2.3256 -2.3256 -1.8078 -1.8078 4.3353 4.3353 5.0125 5.0125 5.6431 5.6431 6.1794 6.1794 6.4817 6.4817 7.6608 7.6608 8.3617 8.3617 10.7537 10.7537 11.4489 11.4489 11.6075 11.6075 11.9890 11.9890 12.4061 12.4061 k = 0.3696 0.2134-0.0000 ( 3604 PWs) bands (ev): -2.2849 -2.2849 -1.8026 -1.8026 4.2378 4.2378 5.0692 5.0692 5.6297 5.6297 6.1665 6.1665 6.4480 6.4480 7.6565 7.6565 8.3392 8.3392 10.7207 10.7207 11.4944 11.4944 11.6662 11.6662 11.9930 11.9930 12.4295 12.4295 k = 0.3804 0.2196-0.0000 ( 3604 PWs) bands (ev): -2.2469 -2.2469 -1.7965 -1.7965 4.1446 4.1446 5.1242 5.1242 5.6173 5.6173 6.1550 6.1550 6.4180 6.4180 7.6538 7.6538 8.3170 8.3170 10.6879 10.6879 11.5354 11.5354 11.7227 11.7227 11.9957 11.9957 12.4560 12.4560 k = 0.3913 0.2259-0.0000 ( 3606 PWs) bands (ev): -2.2121 -2.2121 -1.7893 -1.7893 4.0568 4.0568 5.1761 5.1761 5.6058 5.6058 6.1450 6.1450 6.3914 6.3914 7.6525 7.6525 8.2955 8.2955 10.6559 10.6559 11.5717 11.5717 11.7761 11.7761 11.9975 11.9975 12.4852 12.4852 k = 0.4022 0.2322-0.0000 ( 3610 PWs) bands (ev): -2.1808 -2.1808 -1.7812 -1.7812 3.9754 3.9754 5.2243 5.2243 5.5951 5.5951 6.1369 6.1369 6.3681 6.3681 7.6522 7.6522 8.2749 8.2749 10.6251 10.6251 11.6033 11.6033 11.8257 11.8257 11.9991 11.9991 12.5166 12.5166 k = 0.4130 0.2385-0.0000 ( 3610 PWs) bands (ev): -2.1533 -2.1533 -1.7721 -1.7721 3.9008 3.9008 5.2682 5.2682 5.5849 5.5849 6.1306 6.1306 6.3482 6.3482 7.6528 7.6528 8.2556 8.2556 10.5957 10.5957 11.6303 11.6303 11.8702 11.8702 12.0012 12.0012 12.5493 12.5493 k = 0.4239 0.2447-0.0000 ( 3610 PWs) bands (ev): -2.1296 -2.1296 -1.7626 -1.7626 3.8338 3.8338 5.3076 5.3076 5.5751 5.5751 6.1262 6.1262 6.3313 6.3313 7.6540 7.6540 8.2378 8.2378 10.5683 10.5683 11.6529 11.6529 11.9080 11.9080 12.0054 12.0054 12.5822 12.5822 k = 0.4348 0.2510-0.0000 ( 3612 PWs) bands (ev): -2.1097 -2.1097 -1.7528 -1.7528 3.7746 3.7746 5.3425 5.3425 5.5656 5.5656 6.1233 6.1233 6.3175 6.3175 7.6555 7.6555 8.2218 8.2218 10.5434 10.5434 11.6715 11.6715 11.9365 11.9365 12.0138 12.0138 12.6141 12.6141 k = 0.4457 0.2573-0.0000 ( 3612 PWs) bands (ev): -2.0935 -2.0935 -1.7432 -1.7432 3.7238 3.7238 5.3728 5.3728 5.5562 5.5562 6.1216 6.1216 6.3066 6.3066 7.6571 7.6571 8.2079 8.2079 10.5213 10.5213 11.6865 11.6865 11.9537 11.9537 12.0281 12.0281 12.6437 12.6437 k = 0.4565 0.2636-0.0000 ( 3612 PWs) bands (ev): -2.0807 -2.0807 -1.7345 -1.7345 3.6817 3.6817 5.3987 5.3987 5.5469 5.5469 6.1209 6.1209 6.2982 6.2982 7.6587 7.6587 8.1962 8.1962 10.5025 10.5025 11.6982 11.6982 11.9620 11.9620 12.0458 12.0458 12.6700 12.6700 k = 0.4674 0.2698-0.0000 ( 3612 PWs) bands (ev): -2.0711 -2.0711 -1.7270 -1.7270 3.6487 3.6487 5.4204 5.4204 5.5379 5.5379 6.1207 6.1207 6.2923 6.2923 7.6601 7.6601 8.1869 8.1869 10.4874 10.4874 11.7070 11.7070 11.9656 11.9656 12.0626 12.0626 12.6917 12.6917 k = 0.4783 0.2761-0.0000 ( 3606 PWs) bands (ev): -2.0644 -2.0644 -1.7214 -1.7214 3.6249 3.6249 5.4374 5.4374 5.5296 5.5296 6.1207 6.1207 6.2883 6.2883 7.6612 7.6612 8.1801 8.1801 10.4763 10.4763 11.7130 11.7130 11.9672 11.9672 12.0757 12.0757 12.7079 12.7079 k = 0.4891 0.2824-0.0000 ( 3606 PWs) bands (ev): -2.0605 -2.0605 -1.7178 -1.7178 3.6105 3.6105 5.4490 5.4490 5.5231 5.5231 6.1208 6.1208 6.2861 6.2861 7.6619 7.6619 8.1760 8.1760 10.4696 10.4696 11.7166 11.7166 11.9678 11.9678 12.0839 12.0839 12.7179 12.7179 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -2.0592 -2.0592 -1.7166 -1.7166 3.6057 3.6057 5.4533 5.4533 5.5205 5.5205 6.1208 6.1208 6.2854 6.2854 7.6621 7.6621 8.1747 8.1747 10.4673 10.4673 11.7178 11.7178 11.9679 11.9679 12.0866 12.0866 12.7213 12.7213 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -2.0592 -2.0592 -1.7166 -1.7166 3.6057 3.6057 5.4533 5.4533 5.5205 5.5205 6.1208 6.1208 6.2854 6.2854 7.6621 7.6621 8.1747 8.1747 10.4673 10.4673 11.7178 11.7178 11.9679 11.9679 12.0866 12.0866 12.7213 12.7213 k = 0.4938 0.2994-0.0000 ( 3606 PWs) bands (ev): -2.0585 -2.0585 -1.7167 -1.7167 3.6071 3.6071 5.4510 5.4510 5.5191 5.5191 6.1246 6.1246 6.2857 6.2857 7.6302 7.6302 8.2053 8.2053 10.4687 10.4687 11.7189 11.7189 11.9658 11.9658 12.0854 12.0854 12.7202 12.7202 k = 0.4877 0.3101-0.0000 ( 3604 PWs) bands (ev): -2.0563 -2.0563 -1.7169 -1.7169 3.6113 3.6113 5.4428 5.4428 5.5166 5.5166 6.1350 6.1350 6.2873 6.2873 7.5505 7.5505 8.2812 8.2812 10.4727 10.4727 11.7222 11.7222 11.9595 11.9595 12.0818 12.0818 12.7169 12.7169 k = 0.4815 0.3208-0.0000 ( 3600 PWs) bands (ev): -2.0528 -2.0528 -1.7173 -1.7173 3.6182 3.6182 5.4265 5.4265 5.5166 5.5166 6.1492 6.1492 6.2915 6.2915 7.4463 7.4463 8.3793 8.3793 10.4793 10.4793 11.7274 11.7274 11.9491 11.9491 12.0758 12.0758 12.7119 12.7119 k = 0.4753 0.3314-0.0000 ( 3600 PWs) bands (ev): -2.0478 -2.0478 -1.7179 -1.7179 3.6279 3.6279 5.4019 5.4019 5.5211 5.5211 6.1625 6.1625 6.3009 6.3009 7.3305 7.3305 8.4869 8.4869 10.4886 10.4886 11.7341 11.7341 11.9347 11.9347 12.0672 12.0672 12.7055 12.7055 k = 0.4691 0.3421-0.0000 ( 3600 PWs) bands (ev): -2.0414 -2.0414 -1.7187 -1.7187 3.6403 3.6403 5.3708 5.3708 5.5296 5.5296 6.1704 6.1704 6.3184 6.3184 7.2093 7.2093 8.5983 8.5983 10.5006 10.5006 11.7418 11.7418 11.9165 11.9165 12.0561 12.0561 12.6986 12.6986 k = 0.4630 0.3528-0.0000 ( 3606 PWs) bands (ev): -2.0338 -2.0338 -1.7196 -1.7196 3.6554 3.6554 5.3355 5.3355 5.5417 5.5417 6.1705 6.1705 6.3444 6.3444 7.0859 7.0859 8.7108 8.7108 10.5152 10.5152 11.7496 11.7496 11.8950 11.8950 12.0421 12.0421 12.6920 12.6920 k = 0.4568 0.3635-0.0000 ( 3610 PWs) bands (ev): -2.0249 -2.0249 -1.7206 -1.7206 3.6732 3.6732 5.2975 5.2975 5.5566 5.5566 6.1630 6.1630 6.3770 6.3770 6.9625 6.9625 8.8230 8.8230 10.5325 10.5325 11.7566 11.7566 11.8706 11.8706 12.0252 12.0252 12.6868 12.6868 k = 0.4506 0.3742-0.0000 ( 3606 PWs) bands (ev): -2.0148 -2.0148 -1.7219 -1.7219 3.6937 3.6937 5.2581 5.2581 5.5739 5.5739 6.1488 6.1488 6.4131 6.4131 6.8413 6.8413 8.9341 8.9341 10.5523 10.5523 11.7610 11.7610 11.8444 11.8444 12.0053 12.0053 12.6842 12.6842 k = 0.4444 0.3849-0.0000 ( 3608 PWs) bands (ev): -2.0036 -2.0036 -1.7233 -1.7233 3.7167 3.7167 5.2182 5.2182 5.5934 5.5934 6.1283 6.1283 6.4495 6.4495 6.7256 6.7256 9.0438 9.0438 10.5747 10.5747 11.7603 11.7603 11.8184 11.8184 11.9822 11.9822 12.6853 12.6853 k = 0.4383 0.3956-0.0000 ( 3608 PWs) bands (ev): -1.9914 -1.9914 -1.7248 -1.7248 3.7423 3.7423 5.1783 5.1783 5.6148 5.6148 6.1003 6.1003 6.4788 6.4788 6.6239 6.6239 9.1517 9.1517 10.5997 10.5997 11.7493 11.7493 11.7972 11.7972 11.9558 11.9558 12.6908 12.6908 k = 0.4321 0.4063-0.0000 ( 3620 PWs) bands (ev): -1.9783 -1.9783 -1.7265 -1.7265 3.7704 3.7704 5.1390 5.1390 5.6378 5.6378 6.0629 6.0629 6.4631 6.4631 6.5763 6.5763 9.2577 9.2577 10.6273 10.6273 11.7252 11.7252 11.7833 11.7833 11.9262 11.9262 12.6997 12.6997 k = 0.4259 0.4170-0.0000 ( 3616 PWs) bands (ev): -1.9644 -1.9644 -1.7284 -1.7284 3.8008 3.8008 5.1007 5.1007 5.6619 5.6619 6.0129 6.0129 6.3924 6.3924 6.5962 6.5962 9.3617 9.3617 10.6573 10.6573 11.6934 11.6934 11.7710 11.7710 11.8933 11.8933 12.6985 12.6985 k = 0.4198 0.4277-0.0000 ( 3616 PWs) bands (ev): -1.9498 -1.9498 -1.7304 -1.7304 3.8336 3.8336 5.0636 5.0636 5.6864 5.6864 5.9484 5.9484 6.3234 6.3234 6.6298 6.6298 9.4636 9.4636 10.6897 10.6897 11.6584 11.6584 11.7560 11.7560 11.8573 11.8573 12.6584 12.6584 k = 0.4136 0.4384-0.0000 ( 3614 PWs) bands (ev): -1.9348 -1.9348 -1.7325 -1.7325 3.8687 3.8687 5.0279 5.0279 5.7095 5.7095 5.8718 5.8718 6.2681 6.2681 6.6646 6.6646 9.5634 9.5634 10.7245 10.7245 11.6221 11.6221 11.7370 11.7370 11.8185 11.8185 12.6012 12.6012 k = 0.4074 0.4491-0.0000 ( 3614 PWs) bands (ev): -1.9193 -1.9193 -1.7348 -1.7348 3.9058 3.9058 4.9937 4.9937 5.7186 5.7186 5.7991 5.7991 6.2253 6.2253 6.6983 6.6983 9.6609 9.6609 10.7617 10.7617 11.5853 11.5853 11.7138 11.7138 11.7773 11.7773 12.5395 12.5395 k = 0.4012 0.4597-0.0000 ( 3614 PWs) bands (ev): -1.9036 -1.9036 -1.7372 -1.7372 3.9449 3.9449 4.9611 4.9611 5.6612 5.6612 5.7876 5.7876 6.1916 6.1916 6.7301 6.7301 9.7562 9.7562 10.8010 10.8010 11.5485 11.5485 11.6865 11.6865 11.7341 11.7341 12.4757 12.4757 k = 0.3951 0.4704-0.0000 ( 3614 PWs) bands (ev): -1.8879 -1.8879 -1.7398 -1.7398 3.9857 3.9857 4.9299 4.9299 5.5695 5.5695 5.8087 5.8087 6.1641 6.1641 6.7594 6.7594 9.8490 9.8490 10.8423 10.8423 11.5119 11.5119 11.6555 11.6555 11.6901 11.6901 12.4112 12.4112 k = 0.3889 0.4811-0.0000 ( 3620 PWs) bands (ev): -1.8724 -1.8724 -1.7424 -1.7424 4.0281 4.0281 4.9000 4.9000 5.4746 5.4746 5.8337 5.8337 6.1409 6.1409 6.7860 6.7860 9.9390 9.9390 10.8855 10.8855 11.4759 11.4759 11.6205 11.6205 11.6465 11.6465 12.3468 12.3468 k = 0.3827 0.4918-0.0000 ( 3618 PWs) bands (ev): -1.8573 -1.8573 -1.7451 -1.7451 4.0718 4.0718 4.8711 4.8711 5.3824 5.3824 5.8590 5.8590 6.1210 6.1210 6.8098 6.8098 10.0260 10.0260 10.9304 10.9304 11.4403 11.4403 11.5816 11.5816 11.6053 11.6053 12.2835 12.2835 k = 0.3765 0.5025-0.0000 ( 3620 PWs) bands (ev): -1.8428 -1.8428 -1.7479 -1.7479 4.1163 4.1163 4.8425 4.8425 5.2957 5.2957 5.8831 5.8831 6.1039 6.1039 6.8307 6.8307 10.1092 10.1092 10.9764 10.9764 11.4053 11.4053 11.5403 11.5403 11.5664 11.5664 12.2223 12.2223 k = 0.3704 0.5132-0.0000 ( 3616 PWs) bands (ev): -1.8291 -1.8291 -1.7507 -1.7507 4.1612 4.1612 4.8136 4.8136 5.2168 5.2168 5.9053 5.9053 6.0894 6.0894 6.8485 6.8485 10.1879 10.1879 11.0232 11.0232 11.3707 11.3707 11.4997 11.4997 11.5289 11.5289 12.1644 12.1644 k = 0.3642 0.5239-0.0000 ( 3620 PWs) bands (ev): -1.8165 -1.8165 -1.7534 -1.7534 4.2056 4.2056 4.7834 4.7834 5.1480 5.1480 5.9249 5.9249 6.0777 6.0777 6.8633 6.8633 10.2608 10.2608 11.0698 11.0698 11.3372 11.3372 11.4624 11.4624 11.4923 11.4923 12.1108 12.1108 k = 0.3580 0.5346-0.0000 ( 3618 PWs) bands (ev): -1.8054 -1.8054 -1.7560 -1.7560 4.2485 4.2485 4.7517 4.7517 5.0916 5.0916 5.9410 5.9410 6.0688 6.0688 6.8751 6.8751 10.3261 10.3261 11.1148 11.1148 11.3063 11.3063 11.4298 11.4298 11.4569 11.4569 12.0630 12.0630 k = 0.3519 0.5453-0.0000 ( 3618 PWs) bands (ev): -1.7962 -1.7962 -1.7583 -1.7583 4.2880 4.2880 4.7195 4.7195 5.0487 5.0487 5.9530 5.9530 6.0631 6.0631 6.8840 6.8840 10.3817 10.3817 11.1551 11.1551 11.2816 11.2816 11.4025 11.4025 11.4234 11.4234 12.0224 12.0224 k = 0.3457 0.5560-0.0000 ( 3610 PWs) bands (ev): -1.7892 -1.7892 -1.7600 -1.7600 4.3210 4.3210 4.6898 4.6898 5.0194 5.0194 5.9606 5.9606 6.0603 6.0603 6.8901 6.8901 10.4244 10.4244 11.1839 11.1839 11.2708 11.2708 11.3792 11.3792 11.3947 11.3947 11.9910 11.9910 k = 0.3395 0.5667-0.0000 ( 3614 PWs) bands (ev): -1.7851 -1.7851 -1.7608 -1.7608 4.3436 4.3436 4.6682 4.6682 5.0029 5.0029 5.9644 5.9644 6.0597 6.0597 6.8937 6.8937 10.4515 10.4515 11.1945 11.1945 11.2790 11.2790 11.3573 11.3573 11.3768 11.3768 11.9707 11.9707 k = 0.3333 0.5774-0.0000 ( 3618 PWs) bands (ev): -1.7839 -1.7839 -1.7609 -1.7609 4.3515 4.3515 4.6602 4.6602 4.9976 4.9976 5.9655 5.9655 6.0598 6.0598 6.8948 6.8948 10.4607 10.4607 11.1956 11.1956 11.2879 11.2879 11.3461 11.3461 11.3710 11.3710 11.9635 11.9635 k = 0.3333 0.5774-0.0000 ( 3618 PWs) bands (ev): -1.7839 -1.7839 -1.7609 -1.7609 4.3515 4.3515 4.6602 4.6602 4.9976 4.9976 5.9655 5.9655 6.0598 6.0598 6.8948 6.8948 10.4607 10.4607 11.1956 11.1956 11.2879 11.2879 11.3461 11.3461 11.3710 11.3710 11.9635 11.9635 k = 0.3270 0.5665-0.0000 ( 3610 PWs) bands (ev): -1.7848 -1.7848 -1.7612 -1.7612 4.3441 4.3441 4.6681 4.6681 5.0027 5.0027 5.9647 5.9647 6.0593 6.0593 6.8937 6.8937 10.4514 10.4514 11.1947 11.1947 11.2794 11.2794 11.3556 11.3556 11.3776 11.3776 11.9714 11.9714 k = 0.3208 0.5556-0.0000 ( 3606 PWs) bands (ev): -1.7872 -1.7872 -1.7627 -1.7627 4.3257 4.3257 4.6882 4.6882 5.0175 5.0175 5.9629 5.9629 6.0573 6.0573 6.8906 6.8906 10.4252 10.4252 11.1890 11.1890 11.2672 11.2672 11.3713 11.3713 11.3984 11.3984 11.9952 11.9952 k = 0.3145 0.5447-0.0000 ( 3602 PWs) bands (ev): -1.7905 -1.7905 -1.7661 -1.7661 4.3025 4.3025 4.7152 4.7152 5.0413 5.0413 5.9601 5.9601 6.0535 6.0535 6.8858 6.8858 10.3854 10.3854 11.1753 11.1753 11.2606 11.2606 11.3851 11.3851 11.4329 11.4329 12.0344 12.0344 k = 0.3082 0.5338-0.0000 ( 3602 PWs) bands (ev): -1.7948 -1.7948 -1.7715 -1.7715 4.2793 4.2793 4.7449 4.7449 5.0733 5.0733 5.9557 5.9557 6.0487 6.0487 6.8797 6.8797 10.3351 10.3351 11.1561 11.1561 11.2591 11.2591 11.3960 11.3960 11.4788 11.4788 12.0873 12.0873 k = 0.3019 0.5229-0.0000 ( 3612 PWs) bands (ev): -1.8005 -1.8005 -1.7785 -1.7785 4.2591 4.2591 4.7752 4.7752 5.1125 5.1125 5.9483 5.9483 6.0441 6.0441 6.8724 6.8724 10.2774 10.2774 11.1348 11.1348 11.2605 11.2605 11.4052 11.4052 11.5327 11.5327 12.1516 12.1516 k = 0.2956 0.5120-0.0000 ( 3612 PWs) bands (ev): -1.8091 -1.8091 -1.7858 -1.7858 4.2437 4.2437 4.8053 4.8053 5.1576 5.1576 5.9361 5.9361 6.0419 6.0419 6.8645 6.8645 10.2145 10.2145 11.1135 11.1135 11.2639 11.2639 11.4142 11.4142 11.5915 11.5915 12.2252 12.2252 k = 0.2893 0.5011-0.0000 ( 3612 PWs) bands (ev): -1.8220 -1.8220 -1.7919 -1.7919 4.2342 4.2342 4.8351 4.8351 5.2070 5.2070 5.9180 5.9180 6.0435 6.0435 6.8562 6.8562 10.1480 10.1480 11.0932 11.0932 11.2693 11.2693 11.4241 11.4241 11.6527 11.6527 12.3061 12.3062 k = 0.2830 0.4902-0.0000 ( 3612 PWs) bands (ev): -1.8394 -1.8394 -1.7967 -1.7967 4.2314 4.2314 4.8648 4.8648 5.2591 5.2591 5.8942 5.8942 6.0493 6.0493 6.8480 6.8480 10.0792 10.0792 11.0744 11.0744 11.2764 11.2764 11.4358 11.4358 11.7144 11.7144 12.3923 12.3923 k = 0.2767 0.4793-0.0000 ( 3620 PWs) bands (ev): -1.8609 -1.8609 -1.8007 -1.8007 4.2355 4.2355 4.8946 4.8946 5.3124 5.3124 5.8659 5.8659 6.0591 6.0591 6.8402 6.8402 10.0090 10.0090 11.0573 11.0573 11.2852 11.2852 11.4497 11.4497 11.7754 11.7754 12.4805 12.4805 k = 0.2704 0.4684-0.0000 ( 3612 PWs) bands (ev): -1.8861 -1.8861 -1.8041 -1.8041 4.2470 4.2470 4.9247 4.9247 5.3647 5.3647 5.8350 5.8350 6.0724 6.0724 6.8333 6.8333 9.9381 9.9381 11.0422 11.0422 11.2957 11.2957 11.4659 11.4659 11.8342 11.8342 12.5619 12.5619 k = 0.2642 0.4575-0.0000 ( 3616 PWs) bands (ev): -1.9146 -1.9146 -1.8071 -1.8071 4.2658 4.2658 4.9547 4.9547 5.4133 5.4133 5.8047 5.8047 6.0890 6.0890 6.8275 6.8275 9.8672 9.8672 11.0290 11.0290 11.3076 11.3076 11.4841 11.4841 11.8898 11.8898 12.6008 12.6008 k = 0.2579 0.4466-0.0000 ( 3608 PWs) bands (ev): -1.9463 -1.9463 -1.8098 -1.8098 4.2920 4.2920 4.9845 4.9845 5.4535 5.4535 5.7799 5.7799 6.1087 6.1087 6.8233 6.8233 9.7966 9.7966 11.0179 11.0179 11.3209 11.3209 11.5039 11.5039 11.9411 11.9411 12.5579 12.5579 k = 0.2516 0.4357-0.0000 ( 3610 PWs) bands (ev): -1.9809 -1.9809 -1.8123 -1.8123 4.3257 4.3257 5.0132 5.0132 5.4784 5.4784 5.7681 5.7681 6.1312 6.1312 6.8211 6.8211 9.7269 9.7269 11.0089 11.0089 11.3353 11.3353 11.5248 11.5248 11.9869 11.9869 12.4814 12.4814 k = 0.2453 0.4248-0.0000 ( 3606 PWs) bands (ev): -2.0183 -2.0183 -1.8146 -1.8146 4.3665 4.3665 5.0398 5.0398 5.4824 5.4824 5.7763 5.7763 6.1567 6.1567 6.8213 6.8213 9.6582 9.6582 11.0019 11.0019 11.3505 11.3505 11.5457 11.5457 12.0258 12.0258 12.3989 12.3989 k = 0.2390 0.4139-0.0000 ( 3604 PWs) bands (ev): -2.0582 -2.0582 -1.8167 -1.8167 4.4144 4.4144 5.0619 5.0619 5.4680 5.4680 5.8038 5.8038 6.1850 6.1850 6.8243 6.8243 9.5910 9.5910 10.9970 10.9970 11.3664 11.3664 11.5652 11.5652 12.0565 12.0565 12.3175 12.3175 k = 0.2327 0.4031-0.0000 ( 3608 PWs) bands (ev): -2.1004 -2.1004 -1.8185 -1.8185 4.4692 4.4692 5.0765 5.0765 5.4453 5.4453 5.8439 5.8439 6.2162 6.2162 6.8303 6.8303 9.5255 9.5255 10.9942 10.9942 11.3825 11.3825 11.5817 11.5817 12.0774 12.0774 12.2406 12.2406 k = 0.2264 0.3922-0.0000 ( 3608 PWs) bands (ev): -2.1447 -2.1447 -1.8202 -1.8202 4.5305 4.5305 5.0788 5.0788 5.4252 5.4252 5.8901 5.8901 6.2502 6.2502 6.8399 6.8399 9.4618 9.4618 10.9932 10.9932 11.3986 11.3986 11.5923 11.5923 12.0863 12.0863 12.1721 12.1721 k = 0.2201 0.3813-0.0000 ( 3610 PWs) bands (ev): -2.1908 -2.1908 -1.8216 -1.8216 4.5982 4.5982 5.0644 5.0644 5.4156 5.4156 5.9389 5.9389 6.2872 6.2872 6.8533 6.8533 9.4003 9.4003 10.9942 10.9942 11.4141 11.4141 11.5935 11.5935 12.0793 12.0793 12.1185 12.1185 k = 0.2138 0.3704-0.0000 ( 3610 PWs) bands (ev): -2.2384 -2.2384 -1.8228 -1.8228 4.6716 4.6716 5.0327 5.0327 5.4196 5.4196 5.9881 5.9881 6.3272 6.3272 6.8709 6.8709 9.3411 9.3411 10.9970 10.9970 11.4287 11.4287 11.5816 11.5816 12.0528 12.0528 12.0869 12.0869 k = 0.2075 0.3595-0.0000 ( 3606 PWs) bands (ev): -2.2874 -2.2874 -1.8238 -1.8238 4.7501 4.7501 4.9870 4.9870 5.4351 5.4351 6.0365 6.0365 6.3701 6.3701 6.8928 6.8928 9.2842 9.2842 11.0014 11.0014 11.4416 11.4416 11.5542 11.5542 12.0258 12.0258 12.0611 12.0611 k = 0.2013 0.3486-0.0000 ( 3611 PWs) bands (ev): -2.3374 -2.3374 -1.8247 -1.8247 4.8304 4.8304 4.9347 4.9347 5.4585 5.4585 6.0836 6.0836 6.4160 6.4160 6.9195 6.9195 9.2300 9.2300 11.0074 11.0074 11.4506 11.4506 11.5136 11.5136 12.0002 12.0002 12.0398 12.0398 k = 0.1950 0.3377-0.0000 ( 3613 PWs) bands (ev): -2.3881 -2.3881 -1.8253 -1.8253 4.8529 4.8529 4.9386 4.9386 5.4866 5.4866 6.1289 6.1289 6.4650 6.4650 6.9511 6.9511 9.1784 9.1784 11.0147 11.0147 11.4391 11.4391 11.4793 11.4793 11.9603 11.9603 12.0365 12.0365 k = 0.1887 0.3268-0.0000 ( 3625 PWs) bands (ev): -2.4395 -2.4395 -1.8257 -1.8257 4.7921 4.7921 5.0261 5.0261 5.5174 5.5174 6.1721 6.1721 6.5172 6.5172 6.9876 6.9876 9.1296 9.1296 11.0231 11.0231 11.3844 11.3844 11.4775 11.4775 11.9089 11.9089 12.0465 12.0465 k = 0.1824 0.3159-0.0000 ( 3623 PWs) bands (ev): -2.4911 -2.4911 -1.8260 -1.8260 4.7233 4.7233 5.1229 5.1229 5.5498 5.5498 6.2131 6.2131 6.5726 6.5726 7.0294 7.0294 9.0835 9.0835 11.0324 11.0324 11.3182 11.3182 11.4793 11.4793 11.8507 11.8507 12.0634 12.0634 k = 0.1761 0.3050-0.0000 ( 3623 PWs) bands (ev): -2.5429 -2.5429 -1.8261 -1.8261 4.6522 4.6522 5.2236 5.2236 5.5831 5.5831 6.2520 6.2520 6.6314 6.6314 7.0762 7.0762 9.0403 9.0403 11.0418 11.0418 11.2489 11.2489 11.4781 11.4781 11.7883 11.7883 12.0840 12.0840 k = 0.1698 0.2941-0.0000 ( 3625 PWs) bands (ev): -2.5945 -2.5945 -1.8260 -1.8260 4.5802 4.5802 5.3263 5.3263 5.6175 5.6175 6.2888 6.2888 6.6936 6.6936 7.1282 7.1282 8.9998 8.9998 11.0503 11.0503 11.1798 11.1798 11.4723 11.4723 11.7234 11.7234 12.1066 12.1066 k = 0.1635 0.2832-0.0000 ( 3627 PWs) bands (ev): -2.6458 -2.6458 -1.8258 -1.8258 4.5081 4.5081 5.4289 5.4289 5.6541 5.6541 6.3238 6.3238 6.7594 6.7594 7.1853 7.1853 8.9622 8.9622 11.0519 11.0519 11.1174 11.1174 11.4610 11.4610 11.6578 11.6578 12.1299 12.1299 k = 0.1572 0.2723-0.0000 ( 3629 PWs) bands (ev): -2.6966 -2.6966 -1.8255 -1.8255 4.4364 4.4364 5.5267 5.5267 5.6962 5.6962 6.3576 6.3576 6.8288 6.8288 7.2473 7.2473 8.9272 8.9272 11.0178 11.0178 11.0909 11.0909 11.4428 11.4428 11.5932 11.5932 12.1533 12.1533 k = 0.1509 0.2614-0.0000 ( 3643 PWs) bands (ev): -2.7467 -2.7467 -1.8250 -1.8250 4.3655 4.3655 5.6103 5.6103 5.7519 5.7519 6.3910 6.3910 6.9020 6.9020 7.3141 7.3141 8.8949 8.8949 10.9552 10.9552 11.0928 11.0928 11.4161 11.4161 11.5321 11.5321 12.1764 12.1764 k = 0.1447 0.2505-0.0000 ( 3647 PWs) bands (ev): -2.7959 -2.7959 -1.8244 -1.8244 4.2957 4.2957 5.6705 5.6705 5.8288 5.8288 6.4257 6.4257 6.9790 6.9790 7.3854 7.3854 8.8652 8.8652 10.8893 10.8893 11.0971 11.0971 11.3790 11.3790 11.4771 11.4771 12.1987 12.1987 k = 0.1384 0.2397-0.0000 ( 3643 PWs) bands (ev): -2.8440 -2.8440 -1.8237 -1.8237 4.2273 4.2273 5.7124 5.7124 5.9190 5.9190 6.4639 6.4639 7.0598 7.0598 7.4611 7.4611 8.8380 8.8380 10.8241 10.8241 11.0984 11.0984 11.3325 11.3325 11.4287 11.4287 12.2200 12.2200 k = 0.1321 0.2288-0.0000 ( 3647 PWs) bands (ev): -2.8910 -2.8910 -1.8229 -1.8229 4.1607 4.1607 5.7454 5.7454 6.0096 6.0096 6.5089 6.5089 7.1443 7.1443 7.5410 7.5410 8.8133 8.8133 10.7605 10.7605 11.0927 11.0927 11.2820 11.2820 11.3841 11.3841 12.2402 12.2402 k = 0.1258 0.2179-0.0000 ( 3639 PWs) bands (ev): -2.9366 -2.9366 -1.8221 -1.8221 4.0959 4.0959 5.7740 5.7740 6.0918 6.0918 6.5651 6.5651 7.2324 7.2324 7.6247 7.6247 8.7909 8.7909 10.6991 10.6991 11.0753 11.0753 11.2349 11.2349 11.3405 11.3405 12.2593 12.2593 k = 0.1195 0.2070-0.0000 ( 3651 PWs) bands (ev): -2.9808 -2.9808 -1.8212 -1.8212 4.0332 4.0332 5.8001 5.8001 6.1599 6.1599 6.6361 6.6361 7.3240 7.3240 7.7121 7.7121 8.7710 8.7710 10.6400 10.6400 11.0416 11.0416 11.1952 11.1952 11.2973 11.2973 12.2770 12.2770 k = 0.1132 0.1961-0.0000 ( 3655 PWs) bands (ev): -3.0233 -3.0233 -1.8202 -1.8202 3.9729 3.9729 5.8243 5.8243 6.2120 6.2120 6.7230 6.7230 7.4189 7.4189 7.8029 7.8029 8.7535 8.7535 10.5833 10.5833 10.9929 10.9929 11.1594 11.1594 11.2565 11.2565 12.2934 12.2934 k = 0.1069 0.1852-0.0000 ( 3649 PWs) bands (ev): -3.0642 -3.0642 -1.8193 -1.8193 3.9150 3.9150 5.8471 5.8471 6.2498 6.2498 6.8234 6.8234 7.5168 7.5168 7.8968 7.8968 8.7385 8.7385 10.5293 10.5293 10.9346 10.9346 11.1186 11.1186 11.2206 11.2206 12.3085 12.3085 k = 0.1006 0.1743-0.0000 ( 3649 PWs) bands (ev): -3.1032 -3.1032 -1.8183 -1.8183 3.8597 3.8597 5.8685 5.8685 6.2767 6.2767 6.9337 6.9337 7.6175 7.6175 7.9935 7.9935 8.7264 8.7264 10.4779 10.4779 10.8709 10.8709 11.0691 11.0691 11.1885 11.1885 12.3224 12.3224 k = 0.0943 0.1634-0.0000 ( 3653 PWs) bands (ev): -3.1403 -3.1403 -1.8173 -1.8173 3.8071 3.8071 5.8885 5.8885 6.2959 6.2959 7.0501 7.0501 7.7202 7.7202 8.0927 8.0927 8.7177 8.7177 10.4294 10.4294 10.8041 10.8041 11.0121 11.0121 11.1558 11.1558 12.3349 12.3349 k = 0.0881 0.1525-0.0000 ( 3653 PWs) bands (ev): -3.1755 -3.1755 -1.8163 -1.8163 3.7574 3.7574 5.9072 5.9072 6.3100 6.3100 7.1700 7.1700 7.8242 7.8242 8.1940 8.1940 8.7131 8.7131 10.3837 10.3837 10.7351 10.7351 10.9502 10.9502 11.1182 11.1182 12.3461 12.3461 k = 0.0818 0.1416-0.0000 ( 3645 PWs) bands (ev): -3.2085 -3.2085 -1.8153 -1.8153 3.7106 3.7106 5.9245 5.9245 6.3207 6.3207 7.2913 7.2913 7.9280 7.9280 8.2969 8.2969 8.7141 8.7141 10.3409 10.3409 10.6645 10.6645 10.8848 10.8848 11.0731 11.0731 12.3561 12.3561 k = 0.0755 0.1307-0.0000 ( 3645 PWs) bands (ev): -3.2394 -3.2394 -1.8143 -1.8143 3.6670 3.6670 5.9403 5.9403 6.3292 6.3292 7.4123 7.4123 8.0296 8.0296 8.4008 8.4008 8.7229 8.7229 10.3011 10.3011 10.5926 10.5926 10.8170 10.8170 11.0190 11.0190 12.3649 12.3649 k = 0.0692 0.1198-0.0000 ( 3649 PWs) bands (ev): -3.2680 -3.2680 -1.8134 -1.8134 3.6265 3.6265 5.9545 5.9545 6.3363 6.3363 7.5317 7.5317 8.1257 8.1257 8.5044 8.5044 8.7432 8.7432 10.2643 10.2643 10.5195 10.5195 10.7471 10.7471 10.9553 10.9553 12.3724 12.3724 k = 0.0629 0.1089-0.0000 ( 3655 PWs) bands (ev): -3.2944 -3.2944 -1.8125 -1.8125 3.5893 3.5893 5.9672 5.9672 6.3425 6.3425 7.6486 7.6486 8.2120 8.2120 8.6063 8.6063 8.7803 8.7803 10.2306 10.2306 10.4458 10.4458 10.6754 10.6754 10.8823 10.8823 12.3787 12.3787 k = 0.0566 0.0980-0.0000 ( 3651 PWs) bands (ev): -3.3184 -3.3184 -1.8117 -1.8117 3.5554 3.5554 5.9782 5.9782 6.3482 6.3482 7.7618 7.7618 8.2837 8.2837 8.7048 8.7048 8.8397 8.8397 10.1999 10.1999 10.3718 10.3718 10.6017 10.6017 10.8009 10.8009 12.3837 12.3837 k = 0.0503 0.0871-0.0000 ( 3653 PWs) bands (ev): -3.3400 -3.3400 -1.8110 -1.8110 3.5248 3.5248 5.9876 5.9876 6.3536 6.3536 7.8701 7.8701 8.3379 8.3379 8.8018 8.8018 8.9215 8.9215 10.1723 10.1723 10.2982 10.2982 10.5258 10.5258 10.7123 10.7123 12.3872 12.3872 k = 0.0440 0.0763-0.0000 ( 3653 PWs) bands (ev): -3.3592 -3.3592 -1.8103 -1.8103 3.4978 3.4978 5.9954 5.9954 6.3587 6.3587 7.9723 7.9723 8.3760 8.3760 8.9017 8.9017 9.0189 9.0189 10.1477 10.1477 10.2258 10.2258 10.4475 10.4475 10.6181 10.6181 12.3894 12.3894 k = 0.0377 0.0654-0.0000 ( 3659 PWs) bands (ev): -3.3759 -3.3759 -1.8097 -1.8097 3.4742 3.4742 6.0019 6.0019 6.3635 6.3635 8.0666 8.0666 8.4020 8.4020 9.0068 9.0068 9.1246 9.1246 10.1257 10.1257 10.1560 10.1560 10.3663 10.3663 10.5202 10.5202 12.3902 12.3902 k = 0.0314 0.0545-0.0000 ( 3665 PWs) bands (ev): -3.3901 -3.3901 -1.8092 -1.8092 3.4542 3.4542 6.0070 6.0070 6.3679 6.3679 8.1509 8.1509 8.4206 8.4206 9.1156 9.1156 9.2341 9.2341 10.0866 10.0866 10.1096 10.1096 10.2819 10.2819 10.4209 10.4209 12.3899 12.3899 k = 0.0252 0.0436-0.0000 ( 3667 PWs) bands (ev): -3.4017 -3.4017 -1.8088 -1.8088 3.4378 3.4378 6.0110 6.0110 6.3718 6.3718 8.2224 8.2224 8.4358 8.4358 9.2253 9.2253 9.3450 9.3450 10.0247 10.0247 10.0931 10.0931 10.1943 10.1943 10.3234 10.3234 12.3891 12.3891 k = 0.0189 0.0327-0.0000 ( 3671 PWs) bands (ev): -3.4108 -3.4108 -1.8084 -1.8084 3.4250 3.4250 6.0139 6.0139 6.3751 6.3751 8.2779 8.2779 8.4502 8.4502 9.3322 9.3322 9.4554 9.4554 9.9671 9.9671 10.0794 10.0794 10.1035 10.1035 10.2326 10.2326 12.3882 12.3882 k = 0.0126 0.0218-0.0000 ( 3667 PWs) bands (ev): -3.4173 -3.4173 -1.8082 -1.8082 3.4159 3.4159 6.0159 6.0159 6.3775 6.3775 8.3155 8.3155 8.4647 8.4647 9.4308 9.4308 9.5630 9.5630 9.9145 9.9145 10.0107 10.0107 10.0664 10.0664 10.1579 10.1579 12.3874 12.3875 k = 0.0063 0.0109-0.0000 ( 3651 PWs) bands (ev): -3.4212 -3.4212 -1.8080 -1.8080 3.4103 3.4103 6.0171 6.0171 6.3790 6.3790 8.3359 8.3359 8.4764 8.4764 9.5092 9.5092 9.6621 9.6621 9.8697 9.8697 9.9209 9.9209 10.0512 10.0512 10.1133 10.1133 12.3870 12.3870 k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -3.4225 -3.4225 -1.8080 -1.8080 3.4085 3.4085 6.0174 6.0174 6.3795 6.3795 8.3422 8.3422 8.4810 8.4810 9.5422 9.5422 9.7187 9.7187 9.8489 9.8489 9.8675 9.8675 10.0423 10.0423 10.1009 10.1009 12.3868 12.3868 k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -3.4225 -3.4225 -1.8080 -1.8080 3.4085 3.4085 6.0174 6.0174 6.3795 6.3795 8.3422 8.3422 8.4810 8.4810 9.5422 9.5422 9.7187 9.7187 9.8489 9.8489 9.8675 9.8675 10.0423 10.0423 10.1009 10.1009 12.3868 12.3868 k = 0.0000 0.0000 0.0124 ( 3647 PWs) bands (ev): -3.4212 -3.4212 -1.8106 -1.8106 3.4132 3.4132 6.0191 6.0191 6.3812 6.3812 8.3113 8.3113 8.5016 8.5016 9.5299 9.5299 9.6741 9.6741 9.8516 9.8516 9.8690 9.8690 10.0858 10.0858 10.1198 10.1198 12.3841 12.3841 k = 0.0000 0.0000 0.0248 ( 3647 PWs) bands (ev): -3.4174 -3.4174 -1.8183 -1.8183 3.4272 3.4272 6.0241 6.0241 6.3861 6.3861 8.2448 8.2448 8.5366 8.5366 9.4988 9.4988 9.5784 9.5784 9.8571 9.8571 9.8734 9.8734 10.1712 10.1712 10.1807 10.1807 12.3762 12.3762 k = 0.0000 0.0000 0.0372 ( 3659 PWs) bands (ev): -3.4110 -3.4110 -1.8311 -1.8311 3.4503 3.4503 6.0323 6.0323 6.3944 6.3944 8.1633 8.1633 8.5634 8.5634 9.4614 9.4614 9.4665 9.4665 9.8650 9.8650 9.8808 9.8808 10.2446 10.2446 10.2919 10.2919 12.3634 12.3634 k = 0.0000 0.0000 0.0496 ( 3659 PWs) bands (ev): -3.4022 -3.4022 -1.8488 -1.8488 3.4825 3.4825 6.0439 6.0439 6.4060 6.4060 8.0726 8.0726 8.5738 8.5738 9.3495 9.3495 9.4293 9.4293 9.8757 9.8757 9.8912 9.8912 10.3313 10.3313 10.4076 10.4076 12.3467 12.3467 k = 0.0000 0.0000 0.0619 ( 3665 PWs) bands (ev): -3.3908 -3.3908 -1.8712 -1.8712 3.5235 3.5235 6.0588 6.0588 6.4209 6.4209 7.9746 7.9746 8.5637 8.5637 9.2309 9.2309 9.4104 9.4104 9.8893 9.8893 9.9045 9.9045 10.4251 10.4251 10.5231 10.5231 12.3273 12.3273 k = 0.0000 0.0000 0.0743 ( 3677 PWs) bands (ev): -3.3769 -3.3769 -1.8979 -1.8979 3.5730 3.5730 6.0770 6.0770 6.4391 6.4391 7.8706 7.8706 8.5318 8.5318 9.1123 9.1123 9.4090 9.4090 9.9058 9.9058 9.9207 9.9207 10.5223 10.5223 10.6354 10.6354 12.3065 12.3065 k = 0.0000 0.0000 0.0867 ( 3664 PWs) bands (ev): -3.3605 -3.3605 -1.9288 -1.9288 3.6307 3.6307 6.0985 6.0985 6.4606 6.4606 7.7612 7.7612 8.4799 8.4799 8.9946 8.9946 9.4253 9.4253 9.9252 9.9252 9.9398 9.9398 10.6194 10.6194 10.7419 10.7419 12.2865 12.2865 k = 0.0000 0.0000 0.0991 ( 3664 PWs) bands (ev): -3.3417 -3.3417 -1.9634 -1.9634 3.6962 3.6962 6.1232 6.1232 6.4854 6.4854 7.6471 7.6471 8.4119 8.4119 8.8781 8.8781 9.4572 9.4572 9.9475 9.9475 9.9617 9.9617 10.7136 10.7136 10.8398 10.8398 12.2697 12.2697 k = 0.0000 0.0000 0.1115 ( 3652 PWs) bands (ev): -3.3205 -3.3205 -2.0014 -2.0014 3.7691 3.7691 6.1513 6.1513 6.5134 6.5134 7.5286 7.5286 8.3319 8.3319 8.7631 8.7631 9.5017 9.5017 9.9726 9.9726 9.9865 9.9865 10.8017 10.8017 10.9259 10.9259 12.2589 12.2589 k = 0.0000 0.0000 0.1239 ( 3658 PWs) bands (ev): -3.2970 -3.2970 -2.0425 -2.0425 3.8491 3.8491 6.1826 6.1826 6.5447 6.5447 7.4062 7.4062 8.2437 8.2437 8.6500 8.6500 9.5562 9.5562 10.0006 10.0006 10.0140 10.0140 10.8804 10.8804 10.9972 10.9972 12.2576 12.2576 k = 0.0000 0.0000 0.1363 ( 3658 PWs) bands (ev): -3.2711 -3.2711 -2.0863 -2.0863 3.9357 3.9357 6.2172 6.2172 6.5793 6.5793 7.2803 7.2803 8.1502 8.1502 8.5389 8.5389 9.6190 9.6190 10.0314 10.0314 10.0443 10.0443 10.9460 10.9460 11.0510 11.0510 12.2695 12.2695 k = 0.0000 0.0000 0.1487 ( 3670 PWs) bands (ev): -3.2429 -3.2429 -2.1323 -2.1323 4.0285 4.0285 6.2550 6.2550 6.6171 6.6171 7.1513 7.1513 8.0535 8.0535 8.4298 8.4298 9.6886 9.6886 10.0648 10.0648 10.0772 10.0772 10.9957 10.9957 11.0855 11.0855 12.2978 12.2978 k = 0.0000 0.0000 0.1611 ( 3664 PWs) bands (ev): -3.2125 -3.2125 -2.1804 -2.1804 4.1271 4.1271 6.2961 6.2961 6.6581 6.6581 7.0195 7.0195 7.9551 7.9551 8.3230 8.3230 9.7642 9.7642 10.1009 10.1009 10.1127 10.1127 11.0275 11.0275 11.1010 11.1010 12.3447 12.3447 k = 0.0000 0.0000 0.1735 ( 3658 PWs) bands (ev): -3.1799 -3.1799 -2.2301 -2.2301 4.2312 4.2312 6.3404 6.3404 6.7023 6.7023 6.8852 6.8852 7.8562 7.8562 8.2185 8.2185 9.8454 9.8454 10.1397 10.1397 10.1507 10.1507 11.0412 11.0412 11.0991 11.0991 12.2253 12.2253 k = 0.0000 0.0000 0.1858 ( 3658 PWs) bands (ev): -3.1452 -3.1452 -2.2810 -2.2810 4.3402 4.3402 6.3879 6.3879 6.7488 6.7488 6.7497 6.7497 7.7576 7.7576 8.1164 8.1164 9.9315 9.9315 10.1809 10.1809 10.1911 10.1911 11.0382 11.0382 11.0824 11.0824 12.0941 12.0941 k = 0.0000 0.0000 0.1982 ( 3646 PWs) bands (ev): -3.1085 -3.1085 -2.3329 -2.3329 4.4539 4.4539 6.4386 6.4386 6.6107 6.6107 6.8002 6.8002 7.6601 7.6601 8.0168 8.0168 10.0224 10.0224 10.2245 10.2245 10.2338 10.2338 11.0210 11.0210 11.0538 11.0538 11.9611 11.9611 k = 0.0000 0.0000 0.2106 ( 3640 PWs) bands (ev): -3.0698 -3.0698 -2.3856 -2.3856 4.5718 4.5718 6.4712 6.4712 6.4925 6.4925 6.8539 6.8539 7.5641 7.5641 7.9197 7.9197 10.1178 10.1178 10.2704 10.2704 10.2787 10.2787 10.9925 10.9925 11.0160 11.0160 11.8269 11.8269 k = 0.0000 0.0000 0.2230 ( 3640 PWs) bands (ev): -3.0292 -3.0292 -2.4386 -2.4386 4.6936 4.6936 6.3306 6.3306 6.5496 6.5496 6.9108 6.9108 7.4700 7.4700 7.8252 7.8252 10.2174 10.2174 10.3184 10.3184 10.3256 10.3256 10.9556 10.9556 10.9715 10.9715 11.6924 11.6924 k = 0.0000 0.0000 0.2354 ( 3640 PWs) bands (ev): -2.9868 -2.9868 -2.4918 -2.4918 4.8189 4.8189 6.1894 6.1894 6.6098 6.6098 6.9707 6.9707 7.3781 7.3781 7.7333 7.7333 10.3209 10.3209 10.3685 10.3685 10.3744 10.3744 10.9126 10.9126 10.9219 10.9219 11.5582 11.5582 k = 0.0000 0.0000 0.2478 ( 3646 PWs) bands (ev): -2.9428 -2.9428 -2.5448 -2.5448 4.9474 4.9474 6.0479 6.0479 6.6732 6.6732 7.0336 7.0336 7.2885 7.2885 7.6442 7.6442 10.4205 10.4205 10.4248 10.4248 10.4277 10.4277 10.8658 10.8658 10.8689 10.8689 11.4249 11.4249 k = 0.0000 0.0000 0.2602 ( 3640 PWs) bands (ev): -2.8972 -2.8972 -2.5976 -2.5976 5.0787 5.0787 5.9065 5.9065 6.7397 6.7397 7.0997 7.0997 7.2016 7.2016 7.5578 7.5578 10.4740 10.4740 10.4765 10.4765 10.5361 10.5361 10.8136 10.8136 10.8181 10.8181 11.2933 11.2933 k = 0.0000 0.0000 0.2726 ( 3640 PWs) bands (ev): -2.8501 -2.8501 -2.6499 -2.6499 5.2125 5.2125 5.7655 5.7655 6.8092 6.8092 7.1174 7.1174 7.1687 7.1687 7.4743 7.4743 10.5290 10.5290 10.5291 10.5291 10.6378 10.6378 10.7569 10.7569 10.7788 10.7788 11.1638 11.1638 k = 0.0000 0.0000 0.2850 ( 3640 PWs) bands (ev): -2.8017 -2.8017 -2.7014 -2.7014 5.3484 5.3484 5.6252 5.6252 6.8818 6.8818 7.0359 7.0359 7.2407 7.2407 7.3935 7.3935 10.5818 10.5818 10.5852 10.5852 10.6723 10.6723 10.6996 10.6996 10.8090 10.8090 11.0374 11.0374 k = 0.0000 0.0000 0.2974 ( 3640 PWs) bands (ev): -2.7521 -2.7521 -2.7521 -2.7521 5.4861 5.4861 5.4861 5.4861 6.9574 6.9574 6.9574 6.9574 7.3156 7.3156 7.3156 7.3156 10.6327 10.6327 10.6327 10.6327 10.6422 10.6422 10.6422 10.6422 10.9160 10.9160 10.9160 10.9160 k = 0.0000 0.0000 0.2974 ( 3640 PWs) bands (ev): -2.7521 -2.7521 -2.7521 -2.7521 5.4861 5.4861 5.4861 5.4861 6.9574 6.9574 6.9574 6.9574 7.3156 7.3156 7.3156 7.3156 10.6327 10.6327 10.6327 10.6327 10.6422 10.6422 10.6422 10.6422 10.9160 10.9160 10.9160 10.9160 k = 0.0109 0.0063 0.2974 ( 3640 PWs) bands (ev): -2.7512 -2.7512 -2.7512 -2.7512 5.4848 5.4848 5.4848 5.4848 6.9564 6.9564 6.9564 6.9564 7.3146 7.3146 7.3146 7.3146 10.6310 10.6310 10.6310 10.6310 10.6414 10.6414 10.6414 10.6414 10.9198 10.9198 10.9198 10.9198 k = 0.0217 0.0126 0.2974 ( 3640 PWs) bands (ev): -2.7485 -2.7485 -2.7485 -2.7485 5.4810 5.4810 5.4810 5.4810 6.9533 6.9533 6.9533 6.9533 7.3114 7.3114 7.3114 7.3114 10.6246 10.6246 10.6246 10.6246 10.6405 10.6405 10.6405 10.6405 10.9315 10.9315 10.9315 10.9315 k = 0.0326 0.0188 0.2974 ( 3640 PWs) bands (ev): -2.7442 -2.7442 -2.7442 -2.7442 5.4746 5.4746 5.4746 5.4746 6.9482 6.9482 6.9482 6.9482 7.3062 7.3062 7.3062 7.3062 10.6122 10.6122 10.6122 10.6122 10.6404 10.6404 10.6404 10.6404 10.9510 10.9510 10.9510 10.9510 k = 0.0435 0.0251 0.2974 ( 3636 PWs) bands (ev): -2.7380 -2.7380 -2.7380 -2.7380 5.4656 5.4656 5.4656 5.4656 6.9411 6.9411 6.9411 6.9411 7.2993 7.2993 7.2993 7.2993 10.5938 10.5938 10.5938 10.5938 10.6411 10.6411 10.6411 10.6411 10.9785 10.9785 10.9785 10.9785 k = 0.0543 0.0314 0.2974 ( 3638 PWs) bands (ev): -2.7302 -2.7302 -2.7302 -2.7302 5.4540 5.4540 5.4540 5.4540 6.9321 6.9321 6.9321 6.9321 7.2909 7.2909 7.2909 7.2909 10.5698 10.5698 10.5698 10.5698 10.6424 10.6424 10.6424 10.6424 11.0138 11.0138 11.0138 11.0138 k = 0.0652 0.0377 0.2974 ( 3634 PWs) bands (ev): -2.7206 -2.7206 -2.7206 -2.7206 5.4397 5.4397 5.4397 5.4397 6.9213 6.9213 6.9213 6.9213 7.2813 7.2813 7.2813 7.2813 10.5403 10.5403 10.5403 10.5403 10.6445 10.6445 10.6445 10.6445 11.0564 11.0564 11.0564 11.0564 k = 0.0761 0.0439 0.2974 ( 3634 PWs) bands (ev): -2.7094 -2.7094 -2.7094 -2.7094 5.4227 5.4227 5.4227 5.4227 6.9088 6.9088 6.9088 6.9088 7.2709 7.2709 7.2709 7.2709 10.5058 10.5058 10.5058 10.5058 10.6473 10.6473 10.6473 10.6473 11.1058 11.1058 11.1058 11.1058 k = 0.0870 0.0502 0.2974 ( 3638 PWs) bands (ev): -2.6966 -2.6966 -2.6966 -2.6966 5.4028 5.4028 5.4028 5.4028 6.8947 6.8947 6.8947 6.8947 7.2598 7.2598 7.2598 7.2598 10.4667 10.4667 10.4667 10.4667 10.6513 10.6513 10.6513 10.6513 11.1613 11.1613 11.1613 11.1613 k = 0.0978 0.0565 0.2974 ( 3634 PWs) bands (ev): -2.6821 -2.6821 -2.6821 -2.6821 5.3802 5.3802 5.3802 5.3802 6.8794 6.8794 6.8794 6.8794 7.2484 7.2484 7.2484 7.2484 10.4235 10.4235 10.4235 10.4235 10.6565 10.6565 10.6565 10.6565 11.2221 11.2221 11.2221 11.2221 k = 0.1087 0.0628 0.2974 ( 3628 PWs) bands (ev): -2.6662 -2.6662 -2.6662 -2.6662 5.3547 5.3547 5.3547 5.3547 6.8630 6.8630 6.8630 6.8630 7.2367 7.2367 7.2367 7.2367 10.3768 10.3768 10.3768 10.3768 10.6631 10.6631 10.6631 10.6631 11.2872 11.2872 11.2872 11.2872 k = 0.1196 0.0690 0.2974 ( 3628 PWs) bands (ev): -2.6487 -2.6487 -2.6487 -2.6487 5.3265 5.3265 5.3265 5.3265 6.8458 6.8458 6.8458 6.8458 7.2249 7.2249 7.2249 7.2249 10.3270 10.3270 10.3270 10.3270 10.6716 10.6716 10.6716 10.6716 11.3557 11.3557 11.3557 11.3557 k = 0.1304 0.0753 0.2974 ( 3634 PWs) bands (ev): -2.6298 -2.6298 -2.6298 -2.6298 5.2955 5.2955 5.2955 5.2955 6.8281 6.8281 6.8281 6.8281 7.2131 7.2131 7.2131 7.2131 10.2747 10.2747 10.2747 10.2747 10.6819 10.6819 10.6819 10.6819 11.4266 11.4266 11.4266 11.4266 k = 0.1413 0.0816 0.2974 ( 3634 PWs) bands (ev): -2.6095 -2.6095 -2.6095 -2.6095 5.2619 5.2619 5.2619 5.2619 6.8100 6.8100 6.8100 6.8100 7.2013 7.2013 7.2013 7.2013 10.2206 10.2206 10.2206 10.2206 10.6945 10.6945 10.6945 10.6945 11.4989 11.4989 11.4989 11.4989 k = 0.1522 0.0879 0.2974 ( 3626 PWs) bands (ev): -2.5880 -2.5880 -2.5880 -2.5880 5.2257 5.2257 5.2257 5.2257 6.7918 6.7918 6.7918 6.7918 7.1894 7.1894 7.1894 7.1894 10.1651 10.1651 10.1651 10.1651 10.7094 10.7094 10.7094 10.7094 11.5714 11.5714 11.5714 11.5714 k = 0.1630 0.0941 0.2974 ( 3636 PWs) bands (ev): -2.5652 -2.5652 -2.5652 -2.5652 5.1872 5.1872 5.1872 5.1872 6.7736 6.7736 6.7736 6.7736 7.1775 7.1775 7.1775 7.1775 10.1089 10.1089 10.1089 10.1089 10.7268 10.7268 10.7268 10.7268 11.6429 11.6429 11.6429 11.6429 k = 0.1739 0.1004 0.2974 ( 3636 PWs) bands (ev): -2.5412 -2.5412 -2.5412 -2.5412 5.1465 5.1465 5.1465 5.1465 6.7555 6.7555 6.7555 6.7555 7.1656 7.1656 7.1656 7.1656 10.0525 10.0525 10.0525 10.0525 10.7470 10.7470 10.7470 10.7470 11.7121 11.7121 11.7121 11.7121 k = 0.1848 0.1067 0.2974 ( 3638 PWs) bands (ev): -2.5162 -2.5162 -2.5162 -2.5162 5.1039 5.1039 5.1039 5.1039 6.7376 6.7376 6.7376 6.7376 7.1536 7.1536 7.1536 7.1536 9.9965 9.9965 9.9965 9.9965 10.7700 10.7700 10.7700 10.7700 11.7778 11.7778 11.7778 11.7778 k = 0.1957 0.1130 0.2974 ( 3638 PWs) bands (ev): -2.4902 -2.4902 -2.4902 -2.4902 5.0596 5.0596 5.0596 5.0596 6.7197 6.7197 6.7197 6.7197 7.1414 7.1414 7.1414 7.1414 9.9414 9.9414 9.9414 9.9414 10.7960 10.7960 10.7960 10.7960 11.8388 11.8388 11.8388 11.8388 k = 0.2065 0.1192 0.2974 ( 3642 PWs) bands (ev): -2.4633 -2.4633 -2.4633 -2.4633 5.0138 5.0138 5.0138 5.0138 6.7021 6.7021 6.7021 6.7021 7.1291 7.1291 7.1291 7.1291 9.8876 9.8876 9.8876 9.8876 10.8250 10.8250 10.8250 10.8250 11.8941 11.8941 11.8941 11.8941 k = 0.2174 0.1255 0.2974 ( 3642 PWs) bands (ev): -2.4357 -2.4357 -2.4357 -2.4357 4.9668 4.9668 4.9668 4.9668 6.6845 6.6845 6.6845 6.6845 7.1166 7.1166 7.1166 7.1166 9.8358 9.8358 9.8358 9.8358 10.8571 10.8571 10.8571 10.8571 11.9432 11.9432 11.9432 11.9432 k = 0.2283 0.1318 0.2974 ( 3634 PWs) bands (ev): -2.4074 -2.4074 -2.4074 -2.4074 4.9190 4.9190 4.9190 4.9190 6.6669 6.6669 6.6669 6.6669 7.1038 7.1038 7.1038 7.1038 9.7862 9.7862 9.7862 9.7862 10.8924 10.8924 10.8924 10.8924 11.9856 11.9856 11.9856 11.9856 k = 0.2391 0.1381 0.2974 ( 3632 PWs) bands (ev): -2.3786 -2.3786 -2.3786 -2.3786 4.8705 4.8705 4.8705 4.8705 6.6493 6.6493 6.6493 6.6493 7.0909 7.0909 7.0909 7.0909 9.7394 9.7394 9.7394 9.7394 10.9308 10.9308 10.9308 10.9308 12.0217 12.0217 12.0217 12.0217 k = 0.2500 0.1443 0.2974 ( 3626 PWs) bands (ev): -2.3493 -2.3493 -2.3493 -2.3493 4.8217 4.8217 4.8217 4.8217 6.6315 6.6315 6.6315 6.6315 7.0777 7.0777 7.0777 7.0777 9.6956 9.6956 9.6956 9.6956 10.9724 10.9724 10.9724 10.9724 12.0520 12.0520 12.0520 12.0520 k = 0.2609 0.1506 0.2974 ( 3626 PWs) bands (ev): -2.3198 -2.3198 -2.3198 -2.3198 4.7729 4.7729 4.7729 4.7729 6.6136 6.6136 6.6136 6.6136 7.0642 7.0642 7.0642 7.0642 9.6551 9.6551 9.6551 9.6551 11.0171 11.0171 11.0171 11.0171 12.0774 12.0774 12.0774 12.0774 k = 0.2717 0.1569 0.2974 ( 3630 PWs) bands (ev): -2.2901 -2.2901 -2.2901 -2.2901 4.7242 4.7242 4.7242 4.7242 6.5956 6.5956 6.5956 6.5956 7.0506 7.0506 7.0506 7.0506 9.6181 9.6181 9.6181 9.6181 11.0648 11.0648 11.0648 11.0648 12.0988 12.0988 12.0988 12.0988 k = 0.2826 0.1632 0.2974 ( 3628 PWs) bands (ev): -2.2603 -2.2603 -2.2603 -2.2603 4.6759 4.6759 4.6759 4.6759 6.5773 6.5773 6.5773 6.5773 7.0367 7.0367 7.0367 7.0367 9.5849 9.5849 9.5849 9.5849 11.1155 11.1155 11.1155 11.1155 12.1173 12.1173 12.1173 12.1173 k = 0.2935 0.1694 0.2974 ( 3630 PWs) bands (ev): -2.2307 -2.2307 -2.2307 -2.2307 4.6284 4.6284 4.6284 4.6284 6.5588 6.5588 6.5588 6.5588 7.0227 7.0227 7.0227 7.0227 9.5555 9.5555 9.5555 9.5555 11.1690 11.1690 11.1690 11.1690 12.1338 12.1338 12.1338 12.1338 k = 0.3043 0.1757 0.2974 ( 3618 PWs) bands (ev): -2.2013 -2.2013 -2.2013 -2.2013 4.5817 4.5817 4.5817 4.5817 6.5402 6.5402 6.5402 6.5402 7.0085 7.0085 7.0085 7.0085 9.5299 9.5299 9.5299 9.5299 11.2253 11.2253 11.2253 11.2253 12.1493 12.1493 12.1493 12.1493 k = 0.3152 0.1820 0.2974 ( 3626 PWs) bands (ev): -2.1723 -2.1723 -2.1723 -2.1723 4.5362 4.5362 4.5362 4.5362 6.5214 6.5214 6.5214 6.5214 6.9944 6.9944 6.9944 6.9944 9.5082 9.5082 9.5082 9.5082 11.2841 11.2841 11.2841 11.2841 12.1644 12.1644 12.1644 12.1644 k = 0.3261 0.1883 0.2974 ( 3626 PWs) bands (ev): -2.1439 -2.1439 -2.1439 -2.1439 4.4921 4.4921 4.4921 4.4921 6.5027 6.5027 6.5027 6.5027 6.9802 6.9802 6.9802 6.9802 9.4901 9.4901 9.4901 9.4901 11.3453 11.3453 11.3453 11.3453 12.1797 12.1797 12.1797 12.1797 k = 0.3370 0.1945 0.2974 ( 3626 PWs) bands (ev): -2.1162 -2.1162 -2.1162 -2.1162 4.4495 4.4495 4.4495 4.4495 6.4840 6.4840 6.4840 6.4840 6.9663 6.9663 6.9663 6.9663 9.4755 9.4755 9.4755 9.4755 11.4087 11.4087 11.4087 11.4087 12.1959 12.1959 12.1959 12.1959 k = 0.3478 0.2008 0.2974 ( 3622 PWs) bands (ev): -2.0893 -2.0893 -2.0893 -2.0893 4.4087 4.4087 4.4087 4.4087 6.4654 6.4654 6.4654 6.4654 6.9525 6.9525 6.9525 6.9525 9.4643 9.4643 9.4643 9.4643 11.4741 11.4741 11.4741 11.4741 12.2132 12.2132 12.2132 12.2132 k = 0.3587 0.2071 0.2974 ( 3622 PWs) bands (ev): -2.0635 -2.0635 -2.0635 -2.0635 4.3698 4.3698 4.3698 4.3698 6.4473 6.4473 6.4473 6.4473 6.9391 6.9391 6.9391 6.9391 9.4560 9.4560 9.4560 9.4560 11.5411 11.5411 11.5411 11.5411 12.2320 12.2320 12.2320 12.2320 k = 0.3696 0.2134 0.2974 ( 3618 PWs) bands (ev): -2.0388 -2.0388 -2.0388 -2.0388 4.3330 4.3330 4.3330 4.3330 6.4295 6.4295 6.4295 6.4295 6.9262 6.9262 6.9262 6.9262 9.4505 9.4505 9.4505 9.4505 11.6094 11.6094 11.6094 11.6094 12.2526 12.2526 12.2526 12.2526 k = 0.3804 0.2196 0.2974 ( 3626 PWs) bands (ev): -2.0155 -2.0155 -2.0155 -2.0155 4.2985 4.2985 4.2985 4.2985 6.4124 6.4124 6.4124 6.4124 6.9138 6.9138 6.9138 6.9138 9.4473 9.4473 9.4473 9.4473 11.6786 11.6786 11.6786 11.6786 12.2750 12.2750 12.2750 12.2750 k = 0.3913 0.2259 0.2974 ( 3634 PWs) bands (ev): -1.9936 -1.9936 -1.9936 -1.9936 4.2665 4.2665 4.2665 4.2665 6.3961 6.3961 6.3961 6.3961 6.9022 6.9022 6.9022 6.9022 9.4462 9.4462 9.4462 9.4462 11.7483 11.7483 11.7483 11.7483 12.2993 12.2993 12.2993 12.2993 k = 0.4022 0.2322 0.2974 ( 3626 PWs) bands (ev): -1.9733 -1.9733 -1.9733 -1.9733 4.2370 4.2370 4.2370 4.2370 6.3808 6.3808 6.3808 6.3808 6.8913 6.8913 6.8913 6.8913 9.4466 9.4466 9.4466 9.4466 11.8178 11.8178 11.8178 11.8178 12.3254 12.3254 12.3254 12.3254 k = 0.4130 0.2385 0.2974 ( 3626 PWs) bands (ev): -1.9547 -1.9547 -1.9547 -1.9547 4.2102 4.2102 4.2102 4.2102 6.3665 6.3665 6.3665 6.3665 6.8813 6.8813 6.8813 6.8813 9.4483 9.4483 9.4483 9.4483 11.8865 11.8865 11.8865 11.8865 12.3532 12.3532 12.3532 12.3532 k = 0.4239 0.2447 0.2974 ( 3622 PWs) bands (ev): -1.9380 -1.9380 -1.9380 -1.9380 4.1863 4.1863 4.1863 4.1863 6.3536 6.3536 6.3536 6.3536 6.8723 6.8723 6.8723 6.8723 9.4508 9.4508 9.4508 9.4508 11.9535 11.9535 11.9535 11.9535 12.3823 12.3823 12.3823 12.3823 k = 0.4348 0.2510 0.2974 ( 3614 PWs) bands (ev): -1.9233 -1.9233 -1.9233 -1.9233 4.1653 4.1653 4.1653 4.1653 6.3420 6.3420 6.3420 6.3420 6.8643 6.8643 6.8643 6.8643 9.4538 9.4538 9.4538 9.4538 12.0177 12.0177 12.0177 12.0177 12.4121 12.4121 12.4121 12.4121 k = 0.4457 0.2573 0.2974 ( 3614 PWs) bands (ev): -1.9107 -1.9107 -1.9107 -1.9107 4.1474 4.1474 4.1474 4.1474 6.3320 6.3320 6.3320 6.3320 6.8575 6.8575 6.8575 6.8575 9.4570 9.4570 9.4570 9.4570 12.0776 12.0776 12.0776 12.0776 12.4417 12.4417 12.4417 12.4417 k = 0.4565 0.2636 0.2974 ( 3618 PWs) bands (ev): -1.9002 -1.9002 -1.9002 -1.9002 4.1326 4.1326 4.1326 4.1326 6.3236 6.3236 6.3236 6.3236 6.8518 6.8518 6.8518 6.8518 9.4600 9.4600 9.4600 9.4600 12.1314 12.1314 12.1314 12.1314 12.4700 12.4700 12.4700 12.4700 k = 0.4674 0.2698 0.2974 ( 3612 PWs) bands (ev): -1.8920 -1.8920 -1.8920 -1.8920 4.1210 4.1210 4.1210 4.1210 6.3170 6.3170 6.3170 6.3170 6.8473 6.8473 6.8473 6.8473 9.4626 9.4626 9.4626 9.4626 12.1771 12.1771 12.1771 12.1772 12.4954 12.4954 12.4954 12.4954 k = 0.4783 0.2761 0.2974 ( 3612 PWs) bands (ev): -1.8860 -1.8860 -1.8860 -1.8860 4.1127 4.1127 4.1127 4.1127 6.3122 6.3122 6.3122 6.3122 6.8441 6.8441 6.8441 6.8441 9.4647 9.4647 9.4647 9.4647 12.2123 12.2123 12.2123 12.2123 12.5157 12.5157 12.5157 12.5157 k = 0.4891 0.2824 0.2974 ( 3608 PWs) bands (ev): -1.8825 -1.8825 -1.8825 -1.8825 4.1077 4.1077 4.1077 4.1077 6.3093 6.3093 6.3093 6.3093 6.8422 6.8422 6.8422 6.8422 9.4659 9.4659 9.4659 9.4659 12.2346 12.2346 12.2346 12.2346 12.5291 12.5291 12.5291 12.5291 k = 0.5000 0.2887 0.2974 ( 3612 PWs) bands (ev): -1.8813 -1.8813 -1.8813 -1.8813 4.1060 4.1060 4.1060 4.1060 6.3084 6.3084 6.3084 6.3084 6.8415 6.8415 6.8415 6.8415 9.4664 9.4664 9.4664 9.4664 12.2423 12.2423 12.2423 12.2423 12.5338 12.5338 12.5338 12.5338 k = 0.5000 0.2887 0.2974 ( 3612 PWs) bands (ev): -1.8813 -1.8813 -1.8813 -1.8813 4.1060 4.1060 4.1060 4.1060 6.3084 6.3084 6.3084 6.3084 6.8415 6.8415 6.8415 6.8415 9.4664 9.4664 9.4664 9.4664 12.2423 12.2423 12.2423 12.2423 12.5338 12.5338 12.5338 12.5338 k = 0.4938 0.2994 0.2974 ( 3608 PWs) bands (ev): -1.8816 -1.8816 -1.8803 -1.8803 4.1066 4.1066 4.1081 4.1081 6.3070 6.3070 6.3070 6.3070 6.8332 6.8332 6.8428 6.8428 9.4684 9.4684 9.4704 9.4704 12.2376 12.2376 12.2427 12.2427 12.5267 12.5267 12.5302 12.5302 k = 0.4877 0.3101 0.2974 ( 3608 PWs) bands (ev): -1.8813 -1.8813 -1.8787 -1.8787 4.1097 4.1097 4.1129 4.1129 6.3030 6.3030 6.3032 6.3032 6.8180 6.8180 6.8370 6.8370 9.4765 9.4765 9.4804 9.4804 12.2289 12.2289 12.2389 12.2389 12.5095 12.5095 12.5160 12.5160 k = 0.4815 0.3208 0.2974 ( 3608 PWs) bands (ev): -1.8803 -1.8803 -1.8764 -1.8764 4.1154 4.1154 4.1203 4.1203 6.2960 6.2960 6.2968 6.2968 6.7964 6.7964 6.8242 6.8242 9.4904 9.4904 9.4960 9.4960 12.2172 12.2172 12.2317 12.2317 12.4832 12.4832 12.4919 12.4919 k = 0.4753 0.3314 0.2974 ( 3608 PWs) bands (ev): -1.8788 -1.8788 -1.8735 -1.8735 4.1236 4.1236 4.1304 4.1304 6.2859 6.2859 6.2878 6.2878 6.7692 6.7692 6.8051 6.8051 9.5097 9.5097 9.5170 9.5170 12.2034 12.2034 12.2223 12.2223 12.4492 12.4492 12.4588 12.4588 k = 0.4691 0.3421 0.2974 ( 3620 PWs) bands (ev): -1.8766 -1.8766 -1.8701 -1.8701 4.1343 4.1343 4.1431 4.1431 6.2723 6.2723 6.2764 6.2764 6.7372 6.7372 6.7801 6.7801 9.5341 9.5341 9.5427 9.5427 12.1885 12.1885 12.2119 12.2119 12.4092 12.4092 12.4181 12.4181 k = 0.4630 0.3528 0.2974 ( 3620 PWs) bands (ev): -1.8738 -1.8738 -1.8660 -1.8660 4.1474 4.1474 4.1585 4.1585 6.2548 6.2548 6.2623 6.2623 6.7015 6.7015 6.7500 6.7500 9.5629 9.5629 9.5726 9.5726 12.1730 12.1730 12.2018 12.2018 12.3655 12.3655 12.3712 12.3712 k = 0.4568 0.3635 0.2974 ( 3628 PWs) bands (ev): -1.8705 -1.8705 -1.8615 -1.8615 4.1629 4.1629 4.1764 4.1764 6.2329 6.2329 6.2455 6.2455 6.6634 6.6634 6.7157 6.7157 9.5957 9.5957 9.6061 9.6061 12.1564 12.1564 12.1929 12.1929 12.3196 12.3196 12.3206 12.3206 k = 0.4506 0.3742 0.2974 ( 3628 PWs) bands (ev): -1.8666 -1.8666 -1.8564 -1.8564 4.1805 4.1805 4.1969 4.1969 6.2061 6.2061 6.2259 6.2259 6.6242 6.6242 6.6781 6.6781 9.6316 9.6316 9.6427 9.6427 12.1368 12.1368 12.1858 12.1858 12.2649 12.2649 12.2787 12.2787 k = 0.4444 0.3849 0.2974 ( 3628 PWs) bands (ev): -1.8623 -1.8623 -1.8509 -1.8509 4.2003 4.2003 4.2200 4.2200 6.1738 6.1738 6.2033 6.2033 6.5853 6.5853 6.6383 6.6383 9.6703 9.6703 9.6817 9.6817 12.1097 12.1097 12.1772 12.1772 12.2121 12.2121 12.2456 12.2456 k = 0.4383 0.3956 0.2974 ( 3638 PWs) bands (ev): -1.8576 -1.8576 -1.8450 -1.8450 4.2220 4.2220 4.2455 4.2455 6.1356 6.1356 6.1776 6.1776 6.5479 6.5479 6.5972 6.5972 9.7110 9.7110 9.7225 9.7225 12.0716 12.0716 12.1383 12.1383 12.1915 12.1915 12.2262 12.2262 k = 0.4321 0.4063 0.2974 ( 3636 PWs) bands (ev): -1.8524 -1.8524 -1.8388 -1.8388 4.2456 4.2456 4.2734 4.2734 6.0913 6.0913 6.1487 6.1487 6.5128 6.5128 6.5560 6.5560 9.7532 9.7532 9.7646 9.7646 12.0240 12.0240 12.0795 12.0795 12.1938 12.1938 12.2200 12.2200 k = 0.4259 0.4170 0.2974 ( 3636 PWs) bands (ev): -1.8470 -1.8470 -1.8323 -1.8323 4.2708 4.2708 4.3037 4.3037 6.0412 6.0412 6.1164 6.1164 6.4807 6.4807 6.5155 6.5155 9.7964 9.7964 9.8075 9.8075 11.9709 11.9709 12.0185 12.0185 12.2022 12.2022 12.2237 12.2237 k = 0.4198 0.4277 0.2974 ( 3640 PWs) bands (ev): -1.8413 -1.8413 -1.8256 -1.8256 4.2975 4.2975 4.3362 4.3362 5.9859 5.9859 6.0808 6.0808 6.4516 6.4516 6.4765 6.4765 9.8402 9.8402 9.8508 9.8508 11.9153 11.9153 11.9573 11.9573 12.2154 12.2154 12.2350 12.2350 k = 0.4136 0.4384 0.2974 ( 3628 PWs) bands (ev): -1.8354 -1.8354 -1.8188 -1.8188 4.3254 4.3254 4.3709 4.3709 5.9262 5.9262 6.0423 6.0423 6.4254 6.4254 6.4397 6.4397 9.8840 9.8840 9.8941 9.8941 11.8590 11.8590 11.8968 11.8968 12.2331 12.2331 12.2525 12.2525 k = 0.4074 0.4491 0.2974 ( 3616 PWs) bands (ev): -1.8294 -1.8294 -1.8119 -1.8119 4.3541 4.3541 4.4076 4.4076 5.8632 5.8632 6.0012 6.0012 6.4018 6.4018 6.4054 6.4054 9.9274 9.9274 9.9369 9.9369 11.8031 11.8031 11.8375 11.8375 12.2553 12.2553 12.2756 12.2756 k = 0.4012 0.4597 0.2974 ( 3612 PWs) bands (ev): -1.8234 -1.8234 -1.8050 -1.8050 4.3835 4.3835 4.4462 4.4462 5.7977 5.7977 5.9583 5.9583 6.3737 6.3737 6.3806 6.3806 9.9701 9.9701 9.9788 9.9788 11.7485 11.7485 11.7800 11.7800 12.2816 12.2816 12.3036 12.3036 k = 0.3951 0.4704 0.2974 ( 3612 PWs) bands (ev): -1.8175 -1.8175 -1.7983 -1.7983 4.4130 4.4130 4.4866 4.4866 5.7307 5.7307 5.9145 5.9145 6.3449 6.3449 6.3614 6.3614 10.0117 10.0117 10.0196 10.0196 11.6957 11.6957 11.7248 11.7248 12.3118 12.3118 12.3363 12.3363 k = 0.3889 0.4811 0.2974 ( 3612 PWs) bands (ev): -1.8116 -1.8116 -1.7917 -1.7917 4.4423 4.4423 4.5284 4.5284 5.6631 5.6631 5.8707 5.8707 6.3187 6.3187 6.3441 6.3441 10.0516 10.0516 10.0587 10.0587 11.6454 11.6454 11.6725 11.6725 12.3457 12.3457 12.3732 12.3732 k = 0.3827 0.4918 0.2974 ( 3616 PWs) bands (ev): -1.8060 -1.8060 -1.7854 -1.7854 4.4709 4.4709 4.5715 4.5715 5.5957 5.5957 5.8279 5.8279 6.2951 6.2951 6.3286 6.3286 10.0894 10.0894 10.0957 10.0957 11.5983 11.5983 11.6235 11.6235 12.3829 12.3829 12.4139 12.4139 k = 0.3765 0.5025 0.2974 ( 3620 PWs) bands (ev): -1.8007 -1.8007 -1.7795 -1.7795 4.4981 4.4981 4.6155 4.6155 5.5292 5.5292 5.7871 5.7871 6.2741 6.2741 6.3147 6.3147 10.1247 10.1247 10.1302 10.1302 11.5548 11.5548 11.5784 11.5784 12.4228 12.4228 12.4581 12.4581 k = 0.3704 0.5132 0.2974 ( 3628 PWs) bands (ev): -1.7958 -1.7958 -1.7741 -1.7741 4.5234 4.5234 4.6599 4.6599 5.4646 5.4646 5.7495 5.7495 6.2555 6.2555 6.3025 6.3025 10.1569 10.1569 10.1616 10.1616 11.5157 11.5157 11.5380 11.5380 12.4650 12.4650 12.5053 12.5053 k = 0.3642 0.5239 0.2974 ( 3632 PWs) bands (ev): -1.7914 -1.7914 -1.7693 -1.7693 4.5461 4.5461 4.7040 4.7040 5.4029 5.4029 5.7160 5.7160 6.2395 6.2395 6.2920 6.2920 10.1854 10.1854 10.1895 10.1895 11.4815 11.4815 11.5026 11.5026 12.5087 12.5087 12.5551 12.5551 k = 0.3580 0.5346 0.2974 ( 3630 PWs) bands (ev): -1.7876 -1.7876 -1.7651 -1.7651 4.5655 4.5655 4.7466 4.7466 5.3455 5.3455 5.6875 5.6875 6.2261 6.2261 6.2832 6.2832 10.2096 10.2096 10.2131 10.2131 11.4528 11.4528 11.4731 11.4731 12.5529 12.5529 12.6069 12.6069 k = 0.3519 0.5453 0.2974 ( 3634 PWs) bands (ev): -1.7844 -1.7844 -1.7617 -1.7617 4.5811 4.5811 4.7860 4.7860 5.2944 5.2944 5.6648 5.6648 6.2153 6.2153 6.2763 6.2763 10.2290 10.2290 10.2320 10.2320 11.4302 11.4302 11.4498 11.4498 12.5960 12.5960 12.6600 12.6600 k = 0.3457 0.5560 0.2974 ( 3634 PWs) bands (ev): -1.7821 -1.7821 -1.7591 -1.7591 4.5924 4.5924 4.8193 4.8193 5.2526 5.2526 5.6484 5.6484 6.2073 6.2073 6.2712 6.2712 10.2431 10.2431 10.2458 10.2458 11.4139 11.4139 11.4332 11.4332 12.6350 12.6350 12.7135 12.7135 k = 0.3395 0.5667 0.2974 ( 3638 PWs) bands (ev): -1.7806 -1.7806 -1.7575 -1.7575 4.5991 4.5991 4.8423 4.8423 5.2244 5.2244 5.6386 5.6386 6.2024 6.2024 6.2681 6.2681 10.2516 10.2516 10.2541 10.2541 11.4043 11.4043 11.4233 11.4233 12.6645 12.6645 12.7640 12.7640 k = 0.3333 0.5774 0.2974 ( 3642 PWs) bands (ev): -1.7801 -1.7801 -1.7570 -1.7570 4.6013 4.6013 4.8506 4.8506 5.2144 5.2144 5.6354 5.6354 6.2007 6.2007 6.2670 6.2670 10.2544 10.2544 10.2569 10.2569 11.4012 11.4012 11.4201 11.4201 12.6761 12.6761 12.7930 12.7930 k = 0.3333 0.5774 0.2974 ( 3642 PWs) bands (ev): -1.7801 -1.7801 -1.7570 -1.7570 4.6013 4.6013 4.8506 4.8506 5.2144 5.2144 5.6354 5.6354 6.2007 6.2007 6.2670 6.2670 10.2544 10.2544 10.2569 10.2569 11.4012 11.4012 11.4201 11.4201 12.6761 12.6761 12.7930 12.7930 k = 0.3270 0.5665 0.2974 ( 3638 PWs) bands (ev): -1.7807 -1.7807 -1.7576 -1.7576 4.5992 4.5992 4.8423 4.8423 5.2245 5.2245 5.6385 5.6385 6.2025 6.2025 6.2682 6.2682 10.2516 10.2516 10.2541 10.2541 11.4042 11.4042 11.4232 11.4232 12.6639 12.6639 12.7626 12.7626 k = 0.3208 0.5556 0.2974 ( 3638 PWs) bands (ev): -1.7824 -1.7824 -1.7594 -1.7594 4.5932 4.5932 4.8206 4.8206 5.2517 5.2517 5.6474 5.6474 6.2083 6.2083 6.2716 6.2716 10.2433 10.2433 10.2461 10.2461 11.4128 11.4128 11.4318 11.4318 12.6325 12.6325 12.7093 12.7093 k = 0.3145 0.5447 0.2974 ( 3638 PWs) bands (ev): -1.7854 -1.7854 -1.7626 -1.7626 4.5842 4.5842 4.7908 4.7908 5.2906 5.2906 5.6611 5.6611 6.2182 6.2182 6.2775 6.2775 10.2303 10.2303 10.2333 10.2333 11.4256 11.4256 11.4448 11.4448 12.5908 12.5908 12.6523 12.6523 k = 0.3082 0.5338 0.2974 ( 3630 PWs) bands (ev): -1.7897 -1.7897 -1.7672 -1.7672 4.5729 4.5729 4.7574 4.7574 5.3368 5.3368 5.6786 5.6786 6.2325 6.2325 6.2858 6.2858 10.2131 10.2131 10.2164 10.2164 11.4413 11.4413 11.4604 11.4604 12.5452 12.5452 12.5953 12.5953 k = 0.3019 0.5229 0.2974 ( 3634 PWs) bands (ev): -1.7954 -1.7954 -1.7733 -1.7733 4.5602 4.5602 4.7233 4.7233 5.3874 5.3874 5.6989 5.6989 6.2513 6.2513 6.2967 6.2967 10.1925 10.1925 10.1962 10.1962 11.4581 11.4581 11.4768 11.4768 12.4994 12.4994 12.5403 12.5403 k = 0.2956 0.5120 0.2974 ( 3638 PWs) bands (ev): -1.8025 -1.8025 -1.7808 -1.7808 4.5469 4.5469 4.6902 4.6902 5.4405 5.4405 5.7212 5.7212 6.2748 6.2748 6.3102 6.3102 10.1693 10.1693 10.1735 10.1735 11.4738 11.4738 11.4918 11.4918 12.4564 12.4564 12.4889 12.4889 k = 0.2893 0.5011 0.2974 ( 3638 PWs) bands (ev): -1.8111 -1.8111 -1.7900 -1.7900 4.5339 4.5339 4.6591 4.6591 5.4951 5.4951 5.7446 5.7446 6.3029 6.3029 6.3263 6.3263 10.1441 10.1441 10.1489 10.1489 11.4861 11.4861 11.5029 11.5029 12.4186 12.4186 12.4429 12.4429 k = 0.2830 0.4902 0.2974 ( 3622 PWs) bands (ev): -1.8213 -1.8213 -1.8007 -1.8007 4.5217 4.5217 4.6307 4.6307 5.5505 5.5505 5.7686 5.7686 6.3354 6.3354 6.3450 6.3450 10.1177 10.1177 10.1230 10.1230 11.4926 11.4926 11.5076 11.5076 12.3884 12.3884 12.4045 12.4045 k = 0.2767 0.4793 0.2974 ( 3618 PWs) bands (ev): -1.8329 -1.8329 -1.8130 -1.8130 4.5108 4.5108 4.6054 4.6054 5.6060 5.6060 5.7931 5.7931 6.3663 6.3663 6.3719 6.3719 10.0906 10.0906 10.0965 10.0965 11.4910 11.4910 11.5037 11.5037 12.3678 12.3678 12.3753 12.3753 k = 0.2704 0.4684 0.2974 ( 3618 PWs) bands (ev): -1.8462 -1.8462 -1.8269 -1.8269 4.5018 4.5018 4.5835 4.5835 5.6615 5.6615 5.8177 5.8177 6.3900 6.3900 6.4121 6.4121 10.0633 10.0633 10.0699 10.0699 11.4797 11.4797 11.4897 11.4897 12.3567 12.3567 12.3579 12.3579 k = 0.2642 0.4575 0.2974 ( 3612 PWs) bands (ev): -1.8609 -1.8609 -1.8423 -1.8423 4.4949 4.4949 4.5652 4.5652 5.7166 5.7166 5.8424 5.8424 6.4160 6.4160 6.4553 6.4553 10.0363 10.0363 10.0436 10.0436 11.4577 11.4577 11.4652 11.4652 12.3491 12.3491 12.3589 12.3589 k = 0.2579 0.4466 0.2974 ( 3620 PWs) bands (ev): -1.8772 -1.8772 -1.8594 -1.8594 4.4905 4.4905 4.5506 4.5506 5.7711 5.7711 5.8674 5.8674 6.4442 6.4442 6.5009 6.5009 10.0100 10.0100 10.0181 10.0181 11.4256 11.4256 11.4308 11.4308 12.3517 12.3517 12.3698 12.3698 k = 0.2516 0.4357 0.2974 ( 3616 PWs) bands (ev): -1.8950 -1.8950 -1.8780 -1.8780 4.4888 4.4888 4.5397 4.5397 5.8249 5.8249 5.8927 5.8927 6.4742 6.4742 6.5485 6.5485 9.9847 9.9847 9.9936 9.9936 11.3845 11.3845 11.3881 11.3881 12.3628 12.3628 12.3887 12.3887 k = 0.2453 0.4248 0.2974 ( 3622 PWs) bands (ev): -1.9142 -1.9142 -1.8980 -1.8980 4.4900 4.4900 4.5326 4.5326 5.8780 5.8780 5.9186 5.9186 6.5058 6.5058 6.5973 6.5973 9.9608 9.9608 9.9707 9.9707 11.3363 11.3363 11.3388 11.3388 12.3804 12.3804 12.4136 12.4136 k = 0.2390 0.4139 0.2974 ( 3618 PWs) bands (ev): -1.9348 -1.9348 -1.9195 -1.9195 4.4940 4.4940 4.5294 4.5294 5.9304 5.9304 5.9449 5.9449 6.5387 6.5387 6.6467 6.6467 9.9387 9.9387 9.9495 9.9495 11.2828 11.2828 11.2848 11.2848 12.4020 12.4020 12.4422 12.4422 k = 0.2327 0.4031 0.2974 ( 3618 PWs) bands (ev): -1.9568 -1.9568 -1.9423 -1.9423 4.5011 4.5011 4.5298 4.5298 5.9720 5.9720 5.9821 5.9821 6.5724 6.5724 6.6963 6.6963 9.9185 9.9185 9.9304 9.9304 11.2258 11.2258 11.2277 11.2277 12.4256 12.4256 12.4726 12.4726 k = 0.2264 0.3922 0.2974 ( 3618 PWs) bands (ev): -1.9800 -1.9800 -1.9664 -1.9664 4.5112 4.5112 4.5340 4.5340 5.9999 5.9999 6.0330 6.0330 6.6066 6.6066 6.7455 6.7455 9.9006 9.9006 9.9137 9.9137 11.1668 11.1668 11.1689 11.1689 12.4492 12.4492 12.5029 12.5029 k = 0.2201 0.3813 0.2974 ( 3618 PWs) bands (ev): -2.0044 -2.0044 -1.9916 -1.9916 4.5244 4.5244 4.5418 4.5418 6.0285 6.0285 6.0833 6.0833 6.6408 6.6408 6.7938 6.7938 9.8853 9.8853 9.8995 9.8995 11.1071 11.1071 11.1096 11.1096 12.4712 12.4712 12.5316 12.5316 k = 0.2138 0.3704 0.2974 ( 3630 PWs) bands (ev): -2.0299 -2.0299 -2.0179 -2.0179 4.5405 4.5405 4.5531 4.5531 6.0580 6.0580 6.1331 6.1331 6.6747 6.6747 6.8407 6.8407 9.8727 9.8727 9.8883 9.8883 11.0476 11.0476 11.0508 11.0508 12.4901 12.4901 12.5572 12.5572 k = 0.2075 0.3595 0.2974 ( 3630 PWs) bands (ev): -2.0563 -2.0563 -2.0452 -2.0452 4.5596 4.5596 4.5678 4.5678 6.0883 6.0883 6.1823 6.1823 6.7078 6.7078 6.8859 6.8859 9.8631 9.8631 9.8801 9.8801 10.9893 10.9893 10.9932 10.9932 12.5046 12.5046 12.5786 12.5786 k = 0.2013 0.3486 0.2974 ( 3630 PWs) bands (ev): -2.0836 -2.0836 -2.0734 -2.0734 4.5815 4.5815 4.5858 4.5858 6.1194 6.1194 6.2309 6.2309 6.7398 6.7398 6.9289 6.9289 9.8567 9.8567 9.8751 9.8751 10.9330 10.9330 10.9377 10.9377 12.5138 12.5138 12.5946 12.5946 k = 0.1950 0.3377 0.2974 ( 3616 PWs) bands (ev): -2.1117 -2.1117 -2.1022 -2.1022 4.6061 4.6061 4.6069 4.6069 6.1513 6.1513 6.2790 6.2790 6.7703 6.7703 6.9695 6.9695 9.8537 9.8537 9.8735 9.8735 10.8790 10.8790 10.8846 10.8846 12.5167 12.5167 12.6041 12.6041 k = 0.1887 0.3268 0.2974 ( 3616 PWs) bands (ev): -2.1404 -2.1404 -2.1317 -2.1317 4.6309 4.6309 4.6333 4.6333 6.1838 6.1838 6.3265 6.3265 6.7992 6.7992 7.0074 7.0074 9.8541 9.8541 9.8754 9.8754 10.8281 10.8281 10.8346 10.8346 12.5126 12.5126 12.6060 12.6060 k = 0.1824 0.3159 0.2974 ( 3618 PWs) bands (ev): -2.1696 -2.1696 -2.1617 -2.1617 4.6577 4.6577 4.6629 4.6629 6.2169 6.2169 6.3733 6.3733 6.8261 6.8261 7.0424 7.0424 9.8581 9.8581 9.8809 9.8809 10.7806 10.7806 10.7879 10.7879 12.5010 12.5010 12.5996 12.5996 k = 0.1761 0.3050 0.2974 ( 3628 PWs) bands (ev): -2.1992 -2.1992 -2.1920 -2.1920 4.6871 4.6871 4.6947 4.6947 6.2505 6.2505 6.4195 6.4195 6.8511 6.8511 7.0743 7.0743 9.8657 9.8657 9.8899 9.8899 10.7368 10.7368 10.7450 10.7450 12.4815 12.4815 12.5840 12.5840 k = 0.1698 0.2941 0.2974 ( 3620 PWs) bands (ev): -2.2291 -2.2291 -2.2226 -2.2226 4.7188 4.7188 4.7285 4.7285 6.2844 6.2844 6.4647 6.4647 6.8739 6.8739 7.1031 7.1031 9.8769 9.8769 9.9024 9.9024 10.6970 10.6970 10.7061 10.7061 12.4540 12.4540 12.5588 12.5588 k = 0.1635 0.2832 0.2974 ( 3616 PWs) bands (ev): -2.2591 -2.2591 -2.2532 -2.2532 4.7527 4.7527 4.7642 4.7642 6.3187 6.3187 6.5088 6.5088 6.8948 6.8948 7.1287 7.1287 9.8916 9.8916 9.9184 9.9184 10.6615 10.6615 10.6714 10.6714 12.4187 12.4187 12.5239 12.5239 k = 0.1572 0.2723 0.2974 ( 3620 PWs) bands (ev): -2.2891 -2.2891 -2.2839 -2.2839 4.7885 4.7885 4.8015 4.8015 6.3531 6.3531 6.5517 6.5517 6.9138 6.9138 7.1512 7.1512 9.9097 9.9097 9.9377 9.9377 10.6304 10.6304 10.6411 10.6411 12.3757 12.3757 12.4796 12.4796 k = 0.1509 0.2614 0.2974 ( 3628 PWs) bands (ev): -2.3191 -2.3191 -2.3144 -2.3144 4.8259 4.8259 4.8401 4.8401 6.3876 6.3876 6.5930 6.5930 6.9313 6.9313 7.1707 7.1707 9.9310 9.9310 9.9600 9.9600 10.6038 10.6038 10.6152 10.6152 12.3257 12.3257 12.4266 12.4266 k = 0.1447 0.2505 0.2974 ( 3632 PWs) bands (ev): -2.3488 -2.3488 -2.3446 -2.3446 4.8646 4.8646 4.8797 4.8797 6.4220 6.4220 6.6325 6.6325 6.9475 6.9475 7.1873 7.1873 9.9552 9.9552 9.9851 9.9851 10.5817 10.5817 10.5937 10.5937 12.2691 12.2691 12.3659 12.3659 k = 0.1384 0.2397 0.2974 ( 3640 PWs) bands (ev): -2.3781 -2.3781 -2.3745 -2.3745 4.9045 4.9045 4.9202 4.9202 6.4563 6.4563 6.6697 6.6697 6.9629 6.9629 7.2014 7.2014 9.9823 9.9823 10.0128 10.0128 10.5641 10.5641 10.5765 10.5765 12.2068 12.2068 12.2985 12.2985 k = 0.1321 0.2288 0.2974 ( 3638 PWs) bands (ev): -2.4070 -2.4070 -2.4039 -2.4039 4.9451 4.9451 4.9611 4.9611 6.4904 6.4904 6.7043 6.7043 6.9781 6.9781 7.2130 7.2130 10.0117 10.0117 10.0428 10.0428 10.5510 10.5510 10.5636 10.5636 12.1394 12.1394 12.2256 12.2256 k = 0.1258 0.2179 0.2974 ( 3636 PWs) bands (ev): -2.4354 -2.4354 -2.4326 -2.4326 4.9862 4.9862 5.0023 5.0023 6.5242 6.5242 6.7359 6.7359 6.9936 6.9936 7.2226 7.2226 10.0434 10.0434 10.0747 10.0747 10.5421 10.5421 10.5547 10.5547 12.0679 12.0679 12.1481 12.1481 k = 0.1195 0.2070 0.2974 ( 3624 PWs) bands (ev): -2.4630 -2.4630 -2.4607 -2.4607 5.0275 5.0275 5.0433 5.0433 6.5576 6.5576 6.7641 6.7641 7.0101 7.0101 7.2305 7.2305 10.0769 10.0769 10.1081 10.1081 10.5371 10.5371 10.5497 10.5497 11.9929 11.9929 12.0670 12.0670 k = 0.1132 0.1961 0.2974 ( 3628 PWs) bands (ev): -2.4899 -2.4899 -2.4879 -2.4879 5.0686 5.0686 5.0839 5.0839 6.5906 6.5906 6.7887 6.7887 7.0278 7.0278 7.2368 7.2368 10.1119 10.1119 10.1429 10.1429 10.5358 10.5358 10.5480 10.5480 11.9152 11.9152 11.9832 11.9832 k = 0.1069 0.1852 0.2974 ( 3634 PWs) bands (ev): -2.5159 -2.5159 -2.5142 -2.5142 5.1091 5.1091 5.1237 5.1237 6.6231 6.6231 6.8098 6.8098 7.0470 7.0470 7.2420 7.2420 10.1482 10.1482 10.1787 10.1787 10.5377 10.5377 10.5494 10.5494 11.8356 11.8356 11.8976 11.8976 k = 0.1006 0.1743 0.2974 ( 3638 PWs) bands (ev): -2.5409 -2.5409 -2.5395 -2.5395 5.1489 5.1489 5.1625 5.1625 6.6551 6.6551 6.8277 6.8277 7.0677 7.0677 7.2464 7.2464 10.1855 10.1855 10.2152 10.2152 10.5423 10.5423 10.5534 10.5534 11.7548 11.7548 11.8109 11.8109 k = 0.0943 0.1634 0.2974 ( 3638 PWs) bands (ev): -2.5649 -2.5649 -2.5637 -2.5637 5.1874 5.1874 5.1999 5.1999 6.6865 6.6865 6.8427 6.8427 7.0896 7.0896 7.2501 7.2501 10.2235 10.2235 10.2522 10.2522 10.5493 10.5493 10.5596 10.5596 11.6737 11.6737 11.7241 11.7241 k = 0.0881 0.1525 0.2974 ( 3642 PWs) bands (ev): -2.5877 -2.5877 -2.5867 -2.5867 5.2244 5.2244 5.2356 5.2356 6.7172 6.7172 6.8556 6.8556 7.1122 7.1122 7.2535 7.2535 10.2619 10.2619 10.2894 10.2894 10.5579 10.5579 10.5674 10.5674 11.5929 11.5929 11.6378 11.6378 k = 0.0818 0.1416 0.2974 ( 3646 PWs) bands (ev): -2.6093 -2.6093 -2.6085 -2.6085 5.2597 5.2597 5.2695 5.2695 6.7470 6.7470 6.8669 6.8669 7.1351 7.1351 7.2567 7.2567 10.3005 10.3005 10.3265 10.3265 10.5676 10.5676 10.5764 10.5764 11.5133 11.5133 11.5529 11.5529 k = 0.0755 0.1307 0.2974 ( 3642 PWs) bands (ev): -2.6296 -2.6296 -2.6290 -2.6290 5.2929 5.2929 5.3013 5.3013 6.7758 6.7758 6.8771 6.8771 7.1578 7.1578 7.2601 7.2601 10.3389 10.3389 10.3634 10.3634 10.5780 10.5780 10.5861 10.5861 11.4356 11.4356 11.4701 11.4701 k = 0.0692 0.1198 0.2974 ( 3640 PWs) bands (ev): -2.6485 -2.6485 -2.6480 -2.6480 5.3238 5.3238 5.3308 5.3308 6.8033 6.8033 6.8867 6.8867 7.1800 7.1800 7.2638 7.2638 10.3768 10.3768 10.3996 10.3996 10.5885 10.5885 10.5959 10.5959 11.3607 11.3607 11.3902 11.3902 k = 0.0629 0.1089 0.2974 ( 3636 PWs) bands (ev): -2.6660 -2.6660 -2.6656 -2.6656 5.3523 5.3523 5.3579 5.3579 6.8294 6.8294 6.8958 6.8958 7.2013 7.2013 7.2679 7.2679 10.4138 10.4138 10.4348 10.4348 10.5985 10.5985 10.6056 10.6056 11.2892 11.2892 11.3141 11.3141 k = 0.0566 0.0980 0.2974 ( 3628 PWs) bands (ev): -2.6820 -2.6820 -2.6817 -2.6817 5.3781 5.3781 5.3824 5.3824 6.8536 6.8536 6.9047 6.9047 7.2215 7.2215 7.2725 7.2725 10.4495 10.4495 10.4686 10.4686 10.6079 10.6079 10.6147 10.6147 11.2221 11.2221 11.2425 11.2425 k = 0.0503 0.0871 0.2974 ( 3636 PWs) bands (ev): -2.6964 -2.6964 -2.6962 -2.6962 5.4011 5.4011 5.4043 5.4043 6.8757 6.8757 6.9134 6.9134 7.2403 7.2403 7.2777 7.2777 10.4835 10.4835 10.5006 10.5006 10.6161 10.6161 10.6228 10.6228 11.1601 11.1601 11.1763 11.1763 k = 0.0440 0.0763 0.2974 ( 3640 PWs) bands (ev): -2.7093 -2.7093 -2.7092 -2.7092 5.4214 5.4214 5.4236 5.4236 6.8955 6.8955 6.9217 6.9217 7.2574 7.2574 7.2834 7.2834 10.5153 10.5153 10.5304 10.5304 10.6229 10.6229 10.6297 10.6297 11.1040 11.1040 11.1163 11.1163 k = 0.0377 0.0654 0.2974 ( 3640 PWs) bands (ev): -2.7205 -2.7205 -2.7205 -2.7205 5.4388 5.4388 5.4403 5.4403 6.9126 6.9126 6.9297 6.9297 7.2726 7.2726 7.2895 7.2895 10.5444 10.5444 10.5573 10.5573 10.6283 10.6283 10.6350 10.6350 11.0545 11.0545 11.0632 11.0632 k = 0.0314 0.0545 0.2974 ( 3638 PWs) bands (ev): -2.7301 -2.7301 -2.7301 -2.7301 5.4535 5.4535 5.4543 5.4543 6.9269 6.9269 6.9371 6.9371 7.2857 7.2857 7.2958 7.2958 10.5703 10.5703 10.5810 10.5810 10.6322 10.6322 10.6388 10.6388 11.0122 11.0122 11.0179 11.0179 k = 0.0252 0.0436 0.2974 ( 3634 PWs) bands (ev): -2.7380 -2.7380 -2.7380 -2.7380 5.4653 5.4653 5.4658 5.4658 6.9384 6.9384 6.9437 6.9437 7.2966 7.2966 7.3018 7.3018 10.5924 10.5924 10.6008 10.6008 10.6349 10.6349 10.6409 10.6409 10.9775 10.9775 10.9807 10.9807 k = 0.0189 0.0327 0.2974 ( 3638 PWs) bands (ev): -2.7441 -2.7441 -2.7441 -2.7441 5.4745 5.4745 5.4747 5.4747 6.9470 6.9470 6.9493 6.9493 7.3050 7.3050 7.3073 7.3073 10.6103 10.6103 10.6162 10.6162 10.6368 10.6368 10.6416 10.6416 10.9505 10.9505 10.9520 10.9520 k = 0.0126 0.0218 0.2974 ( 3640 PWs) bands (ev): -2.7485 -2.7485 -2.7485 -2.7485 5.4809 5.4809 5.4810 5.4810 6.9529 6.9529 6.9536 6.9536 7.3110 7.3110 7.3117 7.3117 10.6233 10.6233 10.6264 10.6264 10.6388 10.6388 10.6415 10.6415 10.9313 10.9313 10.9318 10.9318 k = 0.0063 0.0109 0.2974 ( 3640 PWs) bands (ev): -2.7512 -2.7512 -2.7512 -2.7512 5.4848 5.4848 5.4848 5.4848 6.9563 6.9563 6.9564 6.9564 7.3145 7.3145 7.3146 7.3146 10.6308 10.6308 10.6314 10.6314 10.6411 10.6411 10.6417 10.6417 10.9198 10.9198 10.9199 10.9199 k = 0.0000 0.0000 0.2974 ( 3640 PWs) bands (ev): -2.7521 -2.7521 -2.7521 -2.7521 5.4861 5.4861 5.4861 5.4861 6.9574 6.9574 6.9574 6.9574 7.3156 7.3156 7.3156 7.3156 10.6327 10.6327 10.6327 10.6327 10.6422 10.6422 10.6422 10.6422 10.9160 10.9160 10.9160 10.9160 k = 0.5000 0.2887 0.2974 ( 3612 PWs) bands (ev): -1.8813 -1.8813 -1.8813 -1.8813 4.1060 4.1060 4.1060 4.1060 6.3084 6.3084 6.3084 6.3084 6.8415 6.8415 6.8415 6.8415 9.4664 9.4664 9.4664 9.4664 12.2423 12.2423 12.2423 12.2423 12.5338 12.5338 12.5338 12.5338 k = 0.5000 0.2887 0.2850 ( 3612 PWs) bands (ev): -1.8925 -1.8925 -1.8701 -1.8701 4.0661 4.0661 4.1476 4.1476 6.3040 6.3040 6.3100 6.3100 6.8025 6.8025 6.8822 6.8822 9.3859 9.3859 9.5458 9.5458 12.2267 12.2267 12.2566 12.2566 12.4999 12.4999 12.5686 12.5686 k = 0.5000 0.2887 0.2726 ( 3616 PWs) bands (ev): -1.9038 -1.9038 -1.8590 -1.8590 4.0278 4.0278 4.1909 4.1909 6.2966 6.2966 6.3092 6.3092 6.7652 6.7652 6.9245 6.9245 9.3049 9.3049 9.6235 9.6235 12.2103 12.2103 12.2692 12.2692 12.4671 12.4671 12.6045 12.6045 k = 0.5000 0.2887 0.2602 ( 3620 PWs) bands (ev): -1.9150 -1.9150 -1.8480 -1.8480 3.9911 3.9911 4.2359 4.2359 6.2860 6.2860 6.3064 6.3064 6.7297 6.7297 6.9680 6.9680 9.2238 9.2238 9.6992 9.6992 12.1934 12.1934 12.2792 12.2792 12.4353 12.4353 12.6414 12.6414 k = 0.5000 0.2887 0.2478 ( 3624 PWs) bands (ev): -1.9262 -1.9262 -1.8373 -1.8373 3.9561 3.9561 4.2825 4.2825 6.2723 6.2723 6.3019 6.3019 6.6957 6.6957 7.0126 7.0126 9.1432 9.1432 9.7722 9.7722 12.1762 12.1762 12.2857 12.2857 12.4045 12.4045 12.6792 12.6792 k = 0.5000 0.2887 0.2354 ( 3624 PWs) bands (ev): -1.9372 -1.9372 -1.8268 -1.8268 3.9227 3.9227 4.3308 4.3308 6.2554 6.2554 6.2960 6.2960 6.6631 6.6631 7.0579 7.0579 9.0635 9.0635 9.8421 9.8421 12.1589 12.1589 12.2875 12.2875 12.3749 12.3749 12.7177 12.7177 k = 0.5000 0.2887 0.2230 ( 3626 PWs) bands (ev): -1.9480 -1.9480 -1.8165 -1.8165 3.8910 3.8910 4.3807 4.3807 6.2357 6.2357 6.2890 6.2890 6.6316 6.6316 7.1038 7.1038 8.9852 8.9852 9.9085 9.9085 12.1417 12.1417 12.2828 12.2828 12.3465 12.3465 12.7552 12.7552 k = 0.5000 0.2887 0.2106 ( 3626 PWs) bands (ev): -1.9585 -1.9585 -1.8066 -1.8066 3.8608 3.8608 4.4323 4.4323 6.2133 6.2133 6.2813 6.2813 6.6007 6.6007 7.1499 7.1499 8.9086 8.9086 9.9712 9.9712 12.1247 12.1247 12.2701 12.2701 12.3195 12.3195 12.7710 12.7711 k = 0.5000 0.2887 0.1982 ( 3622 PWs) bands (ev): -1.9688 -1.9688 -1.7971 -1.7971 3.8323 3.8323 4.4854 4.4854 6.1886 6.1886 6.2730 6.2730 6.5702 6.5702 7.1959 7.1959 8.8342 8.8342 10.0299 10.0299 12.1081 12.1081 12.2479 12.2479 12.2943 12.2943 12.7390 12.7391 k = 0.5000 0.2887 0.1858 ( 3614 PWs) bands (ev): -1.9787 -1.9787 -1.7880 -1.7880 3.8054 3.8054 4.5402 4.5402 6.1619 6.1619 6.2644 6.2644 6.5398 6.5398 7.2415 7.2415 8.7623 8.7623 10.0845 10.0845 12.0917 12.0917 12.2169 12.2169 12.2704 12.2704 12.7112 12.7112 k = 0.5000 0.2887 0.1735 ( 3610 PWs) bands (ev): -1.9882 -1.9882 -1.7793 -1.7793 3.7802 3.7802 4.5965 4.5965 6.1335 6.1335 6.2553 6.2553 6.5094 6.5094 7.2865 7.2865 8.6932 8.6932 10.1350 10.1350 12.0756 12.0756 12.1787 12.1787 12.2477 12.2477 12.6930 12.6930 k = 0.5000 0.2887 0.1611 ( 3612 PWs) bands (ev): -1.9973 -1.9973 -1.7710 -1.7710 3.7566 3.7566 4.6543 4.6543 6.1033 6.1033 6.2460 6.2460 6.4792 6.4792 7.3304 7.3304 8.6273 8.6273 10.1815 10.1815 12.0594 12.0594 12.1360 12.1360 12.2262 12.2262 12.6829 12.6829 k = 0.5000 0.2887 0.1487 ( 3614 PWs) bands (ev): -2.0059 -2.0059 -1.7633 -1.7633 3.7346 3.7346 4.7135 4.7135 6.0715 6.0715 6.2364 6.2364 6.4494 6.4494 7.3730 7.3730 8.5649 8.5649 10.2242 10.2242 12.0416 12.0416 12.0927 12.0927 12.2060 12.2060 12.6788 12.6788 k = 0.5000 0.2887 0.1363 ( 3614 PWs) bands (ev): -2.0140 -2.0140 -1.7561 -1.7561 3.7143 3.7143 4.7740 4.7740 6.0379 6.0379 6.2262 6.2262 6.4207 6.4207 7.4139 7.4139 8.5062 8.5062 10.2631 10.2631 12.0164 12.0164 12.0566 12.0566 12.1872 12.1872 12.6790 12.6790 k = 0.5000 0.2887 0.1239 ( 3622 PWs) bands (ev): -2.0215 -2.0215 -1.7494 -1.7494 3.6957 3.6957 4.8357 4.8357 6.0022 6.0022 6.2155 6.2155 6.3936 6.3936 7.4528 7.4528 8.4515 8.4515 10.2983 10.2983 11.9785 11.9785 12.0347 12.0347 12.1700 12.1700 12.6819 12.6819 k = 0.5000 0.2887 0.1115 ( 3628 PWs) bands (ev): -2.0284 -2.0284 -1.7433 -1.7433 3.6788 3.6788 4.8985 4.8985 5.9642 5.9642 6.2039 6.2039 6.3692 6.3692 7.4893 7.4893 8.4010 8.4010 10.3302 10.3302 11.9358 11.9358 12.0203 12.0203 12.1543 12.1543 12.6865 12.6865 k = 0.5000 0.2887 0.0991 ( 3620 PWs) bands (ev): -2.0347 -2.0347 -1.7378 -1.7378 3.6636 3.6636 4.9623 4.9623 5.9234 5.9234 6.1915 6.1915 6.3479 6.3479 7.5232 7.5232 8.3551 8.3551 10.3586 10.3586 11.8941 11.8941 12.0089 12.0089 12.1402 12.1402 12.6919 12.6919 k = 0.5000 0.2887 0.0867 ( 3604 PWs) bands (ev): -2.0403 -2.0403 -1.7329 -1.7329 3.6501 3.6501 5.0269 5.0269 5.8795 5.8795 6.1785 6.1785 6.3303 6.3303 7.5541 7.5541 8.3140 8.3140 10.3838 10.3838 11.8553 11.8553 11.9992 11.9992 12.1277 12.1277 12.6976 12.6976 k = 0.5000 0.2887 0.0743 ( 3608 PWs) bands (ev): -2.0453 -2.0453 -1.7286 -1.7286 3.6384 3.6384 5.0921 5.0921 5.8325 5.8325 6.1655 6.1655 6.3162 6.3162 7.5816 7.5816 8.2778 8.2778 10.4057 10.4057 11.8203 11.8203 11.9908 11.9908 12.1168 12.1168 12.7032 12.7032 k = 0.5000 0.2887 0.0619 ( 3610 PWs) bands (ev): -2.0495 -2.0495 -1.7250 -1.7250 3.6284 3.6284 5.1577 5.1577 5.7822 5.7822 6.1531 6.1531 6.3055 6.3055 7.6055 7.6055 8.2467 8.2467 10.4244 10.4244 11.7898 11.7898 11.9839 11.9839 12.1076 12.1076 12.7083 12.7083 k = 0.5000 0.2887 0.0496 ( 3608 PWs) bands (ev): -2.0530 -2.0530 -1.7220 -1.7220 3.6203 3.6203 5.2233 5.2233 5.7290 5.7290 6.1421 6.1421 6.2976 6.2976 7.6255 7.6255 8.2210 8.2210 10.4397 10.4397 11.7643 11.7643 11.9781 11.9781 12.1001 12.1001 12.7128 12.7128 k = 0.5000 0.2887 0.0372 ( 3604 PWs) bands (ev): -2.0557 -2.0557 -1.7196 -1.7196 3.6139 3.6139 5.2887 5.2887 5.6731 5.6731 6.1331 6.1331 6.2919 6.2919 7.6413 7.6413 8.2009 8.2009 10.4518 10.4518 11.7441 11.7441 11.9737 11.9737 12.0942 12.0942 12.7164 12.7165 k = 0.5000 0.2887 0.0248 ( 3604 PWs) bands (ev): -2.0576 -2.0576 -1.7179 -1.7179 3.6094 3.6094 5.3531 5.3531 5.6154 5.6154 6.1263 6.1263 6.2882 6.2882 7.6528 7.6528 8.1863 8.1863 10.4604 10.4604 11.7295 11.7295 11.9705 11.9705 12.0900 12.0900 12.7191 12.7191 k = 0.5000 0.2887 0.0124 ( 3606 PWs) bands (ev): -2.0588 -2.0588 -1.7169 -1.7169 3.6066 3.6066 5.4143 5.4143 5.5582 5.5582 6.1222 6.1222 6.2860 6.2860 7.6598 7.6598 8.1776 8.1776 10.4656 10.4656 11.7207 11.7207 11.9686 11.9686 12.0875 12.0875 12.7208 12.7208 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -2.0592 -2.0592 -1.7166 -1.7166 3.6057 3.6057 5.4533 5.4533 5.5205 5.5205 6.1208 6.1208 6.2854 6.2854 7.6621 7.6621 8.1747 8.1747 10.4673 10.4673 11.7178 11.7178 11.9679 11.9679 12.0866 12.0866 12.7213 12.7213 k = 0.3333 0.5774-0.0000 ( 3618 PWs) bands (ev): -1.7839 -1.7839 -1.7609 -1.7609 4.3515 4.3515 4.6602 4.6602 4.9976 4.9976 5.9655 5.9655 6.0598 6.0598 6.8948 6.8948 10.4607 10.4607 11.1956 11.1956 11.2879 11.2879 11.3461 11.3461 11.3710 11.3710 11.9635 11.9635 k = 0.3333 0.5774 0.0124 ( 3612 PWs) bands (ev): -1.7839 -1.7839 -1.7609 -1.7609 4.3535 4.3535 4.6600 4.6600 4.9970 4.9970 5.9665 5.9665 6.0604 6.0604 6.8912 6.8912 10.4625 10.4625 11.1727 11.1727 11.2517 11.2517 11.3692 11.3692 11.4073 11.4073 11.9646 11.9646 k = 0.3333 0.5774 0.0248 ( 3609 PWs) bands (ev): -1.7838 -1.7838 -1.7608 -1.7608 4.3595 4.3595 4.6592 4.6592 4.9950 4.9950 5.9695 5.9695 6.0621 6.0621 6.8804 6.8804 10.4680 10.4680 11.1243 11.1243 11.1917 11.1917 11.4181 11.4181 11.4675 11.4675 11.9677 11.9677 k = 0.3333 0.5774 0.0372 ( 3612 PWs) bands (ev): -1.7837 -1.7837 -1.7608 -1.7608 4.3694 4.3694 4.6579 4.6579 4.9919 4.9919 5.9744 5.9744 6.0650 6.0650 6.8625 6.8625 10.4772 10.4772 11.0682 11.0682 11.1285 11.1285 11.4750 11.4750 11.5311 11.5311 11.9725 11.9725 k = 0.3333 0.5774 0.0496 ( 3615 PWs) bands (ev): -1.7836 -1.7836 -1.7607 -1.7607 4.3831 4.3831 4.6561 4.6561 4.9875 4.9875 5.9811 5.9811 6.0690 6.0690 6.8379 6.8379 10.4901 10.4901 11.0098 11.0098 11.0649 11.0649 11.5347 11.5347 11.5954 11.5954 11.9785 11.9785 k = 0.3333 0.5774 0.0619 ( 3609 PWs) bands (ev): -1.7835 -1.7835 -1.7605 -1.7605 4.4008 4.4008 4.6539 4.6539 4.9822 4.9822 5.9893 5.9893 6.0740 6.0740 6.8068 6.8068 10.5065 10.5065 10.9508 10.9508 11.0016 11.0016 11.5956 11.5956 11.6600 11.6600 11.9851 11.9851 k = 0.3333 0.5774 0.0743 ( 3609 PWs) bands (ev): -1.7833 -1.7833 -1.7603 -1.7603 4.4223 4.4223 4.6512 4.6512 4.9760 4.9760 5.9988 5.9988 6.0800 6.0800 6.7697 6.7697 10.5264 10.5264 10.8921 10.8921 10.9392 10.9392 11.6571 11.6571 11.7245 11.7245 11.9915 11.9915 k = 0.3333 0.5774 0.0867 ( 3609 PWs) bands (ev): -1.7831 -1.7831 -1.7601 -1.7601 4.4474 4.4474 4.6482 4.6482 4.9691 4.9691 6.0094 6.0094 6.0868 6.0868 6.7272 6.7272 10.5496 10.5496 10.8341 10.8341 10.8781 10.8781 11.7189 11.7189 11.7889 11.7889 11.9967 11.9967 k = 0.3333 0.5774 0.0991 ( 3609 PWs) bands (ev): -1.7829 -1.7829 -1.7599 -1.7599 4.4762 4.4762 4.6450 4.6450 4.9617 4.9617 6.0205 6.0205 6.0943 6.0943 6.6799 6.6799 10.5757 10.5757 10.7774 10.7774 10.8190 10.8190 11.7808 11.7808 11.8531 11.8531 11.9999 11.9999 k = 0.3333 0.5774 0.1115 ( 3621 PWs) bands (ev): -1.7827 -1.7827 -1.7597 -1.7597 4.5086 4.5086 4.6414 4.6414 4.9540 4.9540 6.0318 6.0318 6.1025 6.1025 6.6284 6.6284 10.6035 10.6035 10.7221 10.7221 10.7633 10.7633 11.8428 11.8428 11.9170 11.9170 12.0001 12.0001 k = 0.3333 0.5774 0.1239 ( 3621 PWs) bands (ev): -1.7825 -1.7825 -1.7595 -1.7595 4.5442 4.5442 4.6377 4.6377 4.9462 4.9462 6.0427 6.0427 6.1111 6.1111 6.5738 6.5738 10.6277 10.6277 10.6686 10.6686 10.7166 10.7166 11.9047 11.9047 11.9795 11.9795 11.9976 11.9976 k = 0.3333 0.5774 0.1363 ( 3615 PWs) bands (ev): -1.7822 -1.7822 -1.7592 -1.7592 4.5830 4.5830 4.6339 4.6339 4.9385 4.9385 6.0522 6.0522 6.1201 6.1201 6.5171 6.5171 10.6173 10.6173 10.6213 10.6213 10.7060 10.7060 11.9667 11.9667 11.9866 11.9866 12.0455 12.0455 k = 0.3333 0.5774 0.1487 ( 3618 PWs) bands (ev): -1.7820 -1.7820 -1.7589 -1.7589 4.6246 4.6246 4.6301 4.6301 4.9312 4.9312 6.0591 6.0591 6.1292 6.1292 6.4599 6.4599 10.5683 10.5683 10.5809 10.5809 10.7353 10.7353 11.9728 11.9728 12.0287 12.0287 12.1088 12.1088 k = 0.3333 0.5774 0.1611 ( 3612 PWs) bands (ev): -1.7817 -1.7817 -1.7587 -1.7587 4.6262 4.6262 4.6686 4.6686 4.9248 4.9248 6.0616 6.0616 6.1384 6.1384 6.4044 6.4044 10.5220 10.5220 10.5349 10.5349 10.7761 10.7761 11.9530 11.9530 12.0905 12.0905 12.1721 12.1721 k = 0.3333 0.5774 0.1735 ( 3630 PWs) bands (ev): -1.7815 -1.7815 -1.7584 -1.7584 4.6225 4.6225 4.7142 4.7142 4.9200 4.9200 6.0566 6.0566 6.1475 6.1475 6.3539 6.3539 10.4786 10.4786 10.4901 10.4901 10.8218 10.8218 11.9271 11.9271 12.1523 12.1523 12.2352 12.2352 k = 0.3333 0.5774 0.1858 ( 3630 PWs) bands (ev): -1.7813 -1.7813 -1.7582 -1.7582 4.6189 4.6189 4.7598 4.7598 4.9182 4.9182 6.0400 6.0400 6.1563 6.1563 6.3128 6.3128 10.4385 10.4385 10.4480 10.4480 10.8711 10.8711 11.8952 11.8952 12.2139 12.2139 12.2982 12.2982 k = 0.3333 0.5774 0.1982 ( 3642 PWs) bands (ev): -1.7810 -1.7810 -1.7580 -1.7580 4.6155 4.6155 4.8017 4.8017 4.9228 4.9228 6.0090 6.0090 6.1647 6.1647 6.2845 6.2845 10.4018 10.4018 10.4092 10.4092 10.9233 10.9233 11.8574 11.8574 12.2752 12.2752 12.3609 12.3609 k = 0.3333 0.5774 0.2106 ( 3636 PWs) bands (ev): -1.7808 -1.7808 -1.7578 -1.7578 4.6124 4.6124 4.8325 4.8325 4.9410 4.9410 5.9642 5.9642 6.1724 6.1724 6.2687 6.2687 10.3688 10.3688 10.3741 10.3741 10.9783 10.9783 11.8142 11.8142 12.3361 12.3361 12.4233 12.4233 k = 0.3333 0.5774 0.2230 ( 3642 PWs) bands (ev): -1.7807 -1.7807 -1.7576 -1.7576 4.6096 4.6096 4.8475 4.8475 4.9769 4.9769 5.9099 5.9099 6.1795 6.1795 6.2620 6.2620 10.3398 10.3398 10.3432 10.3432 11.0356 11.0356 11.7661 11.7661 12.3964 12.3964 12.4852 12.4852 k = 0.3333 0.5774 0.2354 ( 3633 PWs) bands (ev): -1.7805 -1.7805 -1.7574 -1.7574 4.6072 4.6072 4.8524 4.8524 5.0242 5.0242 5.8506 5.8506 6.1857 6.1857 6.2604 6.2604 10.3148 10.3148 10.3165 10.3165 11.0949 11.0949 11.7137 11.7137 12.4558 12.4558 12.5465 12.5465 k = 0.3333 0.5774 0.2478 ( 3636 PWs) bands (ev): -1.7804 -1.7804 -1.7572 -1.7572 4.6051 4.6051 4.8531 4.8531 5.0755 5.0755 5.7904 5.7904 6.1910 6.1910 6.2614 6.2614 10.2942 10.2942 10.2944 10.2944 11.1560 11.1560 11.6577 11.6577 12.5137 12.5137 12.6068 12.6068 k = 0.3333 0.5774 0.2602 ( 3636 PWs) bands (ev): -1.7802 -1.7802 -1.7571 -1.7571 4.6035 4.6035 4.8524 4.8524 5.1258 5.1258 5.7332 5.7332 6.1952 6.1952 6.2633 6.2633 10.2770 10.2770 10.2780 10.2780 11.2185 11.2185 11.5988 11.5988 12.5691 12.5691 12.6656 12.6656 k = 0.3333 0.5774 0.2726 ( 3642 PWs) bands (ev): -1.7802 -1.7802 -1.7570 -1.7570 4.6023 4.6023 4.8515 4.8515 5.1702 5.1702 5.6837 5.6837 6.1982 6.1982 6.2652 6.2652 10.2645 10.2645 10.2663 10.2663 11.2819 11.2819 11.5377 11.5377 12.6197 12.6197 12.7215 12.7215 k = 0.3333 0.5774 0.2850 ( 3642 PWs) bands (ev): -1.7801 -1.7801 -1.7570 -1.7570 4.6016 4.6016 4.8508 4.8508 5.2024 5.2024 5.6485 5.6485 6.2001 6.2001 6.2666 6.2666 10.2569 10.2569 10.2593 10.2593 11.3457 11.3457 11.4752 11.4752 12.6595 12.6595 12.7697 12.7697 k = 0.3333 0.5774 0.2974 ( 3642 PWs) bands (ev): -1.7801 -1.7801 -1.7570 -1.7570 4.6013 4.6013 4.8506 4.8506 5.2144 5.2144 5.6354 5.6354 6.2007 6.2007 6.2670 6.2670 10.2544 10.2544 10.2569 10.2569 11.4012 11.4012 11.4201 11.4201 12.6761 12.6761 12.7930 12.7930 Writing output data file ZrTe.save init_run : 0.11s CPU 0.24s WALL ( 1 calls) electrons : 82.80s CPU 86.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 82.80s CPU 86.24s 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 : 0.04s CPU 0.04s WALL ( 333 calls) cegterg : 75.04s CPU 76.34s WALL ( 544 calls) Called by sum_band: Called by *egterg: h_psi : 45.76s CPU 46.80s WALL ( 8593 calls) s_psi : 1.93s CPU 1.95s WALL ( 8593 calls) g_psi : 0.16s CPU 0.16s WALL ( 7716 calls) cdiaghg : 26.38s CPU 26.81s WALL ( 8049 calls) cegterg:over : 2.48s CPU 2.55s WALL ( 7716 calls) cegterg:upda : 2.02s CPU 1.99s WALL ( 7716 calls) cegterg:last : 1.20s CPU 1.18s WALL ( 1606 calls) cdiaghg:chol : 1.40s CPU 1.45s WALL ( 8049 calls) cdiaghg:inve : 0.52s CPU 0.56s WALL ( 8049 calls) cdiaghg:para : 1.68s CPU 1.66s WALL ( 16098 calls) Called by h_psi: h_psi:vloc : 40.25s CPU 41.28s WALL ( 8593 calls) h_psi:vnl : 5.44s CPU 5.43s WALL ( 8593 calls) add_vuspsi : 2.77s CPU 2.76s WALL ( 8593 calls) General routines calbec : 2.65s CPU 2.65s WALL ( 8593 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 38.16s CPU 39.14s WALL ( 586600 calls) davcio : 0.12s CPU 0.13s WALL ( 666 calls) Parallel routines fft_scatter : 14.92s CPU 15.37s WALL ( 586615 calls) PWSCF : 1m31.47s CPU 2m28.42s WALL This run was terminated on: 21:20: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=