Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:49 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: ./N2.save/ 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 34 18 5 1604 640 103 Max 35 19 6 1613 665 114 Sum 1237 673 199 57899 23607 3863 bravais-lattice index = 14 lattice parameter (alat) = 7.4965 a.u. unit-cell volume = 597.4445 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.496543 celldm(2)= 1.000000 celldm(3)= 1.637509 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 1.637509 ) 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 0.610683 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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= 336 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0122137), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0244273), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0366410), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0488547), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.0610683), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.0732820), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.0854957), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.0977094), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1099230), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.1221367), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.1343504), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.1465640), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.1587777), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.1709914), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.1832050), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.1954187), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.2076324), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.2198461), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.2320597), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.2442734), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.2564871), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.2687007), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.2809144), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.2931281), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.3053417), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.3053417), wk = 0.0029762 k( 157) = ( 0.0108696 0.0062755 0.3053417), wk = 0.0029762 k( 158) = ( 0.0217391 0.0125511 0.3053417), wk = 0.0029762 k( 159) = ( 0.0326087 0.0188266 0.3053417), wk = 0.0029762 k( 160) = ( 0.0434783 0.0251022 0.3053417), wk = 0.0029762 k( 161) = ( 0.0543478 0.0313777 0.3053417), wk = 0.0029762 k( 162) = ( 0.0652174 0.0376533 0.3053417), wk = 0.0029762 k( 163) = ( 0.0760870 0.0439288 0.3053417), wk = 0.0029762 k( 164) = ( 0.0869565 0.0502044 0.3053417), wk = 0.0029762 k( 165) = ( 0.0978261 0.0564799 0.3053417), wk = 0.0029762 k( 166) = ( 0.1086957 0.0627555 0.3053417), wk = 0.0029762 k( 167) = ( 0.1195652 0.0690310 0.3053417), wk = 0.0029762 k( 168) = ( 0.1304348 0.0753066 0.3053417), wk = 0.0029762 k( 169) = ( 0.1413043 0.0815821 0.3053417), wk = 0.0029762 k( 170) = ( 0.1521739 0.0878576 0.3053417), wk = 0.0029762 k( 171) = ( 0.1630435 0.0941332 0.3053417), wk = 0.0029762 k( 172) = ( 0.1739130 0.1004087 0.3053417), wk = 0.0029762 k( 173) = ( 0.1847826 0.1066843 0.3053417), wk = 0.0029762 k( 174) = ( 0.1956522 0.1129598 0.3053417), wk = 0.0029762 k( 175) = ( 0.2065217 0.1192354 0.3053417), wk = 0.0029762 k( 176) = ( 0.2173913 0.1255109 0.3053417), wk = 0.0029762 k( 177) = ( 0.2282609 0.1317865 0.3053417), wk = 0.0029762 k( 178) = ( 0.2391304 0.1380620 0.3053417), wk = 0.0029762 k( 179) = ( 0.2500000 0.1443376 0.3053417), wk = 0.0029762 k( 180) = ( 0.2608696 0.1506131 0.3053417), wk = 0.0029762 k( 181) = ( 0.2717391 0.1568887 0.3053417), wk = 0.0029762 k( 182) = ( 0.2826087 0.1631642 0.3053417), wk = 0.0029762 k( 183) = ( 0.2934783 0.1694398 0.3053417), wk = 0.0029762 k( 184) = ( 0.3043478 0.1757153 0.3053417), wk = 0.0029762 k( 185) = ( 0.3152174 0.1819908 0.3053417), wk = 0.0029762 k( 186) = ( 0.3260870 0.1882664 0.3053417), wk = 0.0029762 k( 187) = ( 0.3369565 0.1945419 0.3053417), wk = 0.0029762 k( 188) = ( 0.3478261 0.2008175 0.3053417), wk = 0.0029762 k( 189) = ( 0.3586956 0.2070930 0.3053417), wk = 0.0029762 k( 190) = ( 0.3695652 0.2133686 0.3053417), wk = 0.0029762 k( 191) = ( 0.3804348 0.2196441 0.3053417), wk = 0.0029762 k( 192) = ( 0.3913044 0.2259197 0.3053417), wk = 0.0029762 k( 193) = ( 0.4021739 0.2321952 0.3053417), wk = 0.0029762 k( 194) = ( 0.4130435 0.2384708 0.3053417), wk = 0.0029762 k( 195) = ( 0.4239130 0.2447463 0.3053417), wk = 0.0029762 k( 196) = ( 0.4347826 0.2510219 0.3053417), wk = 0.0029762 k( 197) = ( 0.4456522 0.2572974 0.3053417), wk = 0.0029762 k( 198) = ( 0.4565217 0.2635729 0.3053417), wk = 0.0029762 k( 199) = ( 0.4673913 0.2698485 0.3053417), wk = 0.0029762 k( 200) = ( 0.4782609 0.2761240 0.3053417), wk = 0.0029762 k( 201) = ( 0.4891304 0.2823996 0.3053417), wk = 0.0029762 k( 202) = ( 0.5000000 0.2886751 0.3053417), wk = 0.0029762 k( 203) = ( 0.5000000 0.2886751 0.3053417), wk = 0.0029762 k( 204) = ( 0.4938272 0.2993668 0.3053417), wk = 0.0029762 k( 205) = ( 0.4876543 0.3100585 0.3053417), wk = 0.0029762 k( 206) = ( 0.4814815 0.3207502 0.3053417), wk = 0.0029762 k( 207) = ( 0.4753086 0.3314418 0.3053417), wk = 0.0029762 k( 208) = ( 0.4691358 0.3421335 0.3053417), wk = 0.0029762 k( 209) = ( 0.4629630 0.3528252 0.3053417), wk = 0.0029762 k( 210) = ( 0.4567901 0.3635168 0.3053417), wk = 0.0029762 k( 211) = ( 0.4506173 0.3742085 0.3053417), wk = 0.0029762 k( 212) = ( 0.4444444 0.3849002 0.3053417), wk = 0.0029762 k( 213) = ( 0.4382716 0.3955918 0.3053417), wk = 0.0029762 k( 214) = ( 0.4320988 0.4062835 0.3053417), wk = 0.0029762 k( 215) = ( 0.4259259 0.4169752 0.3053417), wk = 0.0029762 k( 216) = ( 0.4197531 0.4276669 0.3053417), wk = 0.0029762 k( 217) = ( 0.4135802 0.4383585 0.3053417), wk = 0.0029762 k( 218) = ( 0.4074074 0.4490502 0.3053417), wk = 0.0029762 k( 219) = ( 0.4012346 0.4597419 0.3053417), wk = 0.0029762 k( 220) = ( 0.3950617 0.4704335 0.3053417), wk = 0.0029762 k( 221) = ( 0.3888889 0.4811252 0.3053417), wk = 0.0029762 k( 222) = ( 0.3827160 0.4918169 0.3053417), wk = 0.0029762 k( 223) = ( 0.3765432 0.5025086 0.3053417), wk = 0.0029762 k( 224) = ( 0.3703704 0.5132002 0.3053417), wk = 0.0029762 k( 225) = ( 0.3641975 0.5238919 0.3053417), wk = 0.0029762 k( 226) = ( 0.3580247 0.5345836 0.3053417), wk = 0.0029762 k( 227) = ( 0.3518519 0.5452753 0.3053417), wk = 0.0029762 k( 228) = ( 0.3456790 0.5559669 0.3053417), wk = 0.0029762 k( 229) = ( 0.3395062 0.5666586 0.3053417), wk = 0.0029762 k( 230) = ( 0.3333333 0.5773503 0.3053417), wk = 0.0029762 k( 231) = ( 0.3333333 0.5773503 0.3053417), wk = 0.0029762 k( 232) = ( 0.3270440 0.5664569 0.3053417), wk = 0.0029762 k( 233) = ( 0.3207547 0.5555635 0.3053417), wk = 0.0029762 k( 234) = ( 0.3144654 0.5446701 0.3053417), wk = 0.0029762 k( 235) = ( 0.3081761 0.5337767 0.3053417), wk = 0.0029762 k( 236) = ( 0.3018868 0.5228833 0.3053417), wk = 0.0029762 k( 237) = ( 0.2955975 0.5119899 0.3053417), wk = 0.0029762 k( 238) = ( 0.2893082 0.5010965 0.3053417), wk = 0.0029762 k( 239) = ( 0.2830189 0.4902031 0.3053417), wk = 0.0029762 k( 240) = ( 0.2767296 0.4793097 0.3053417), wk = 0.0029762 k( 241) = ( 0.2704402 0.4684163 0.3053417), wk = 0.0029762 k( 242) = ( 0.2641509 0.4575228 0.3053417), wk = 0.0029762 k( 243) = ( 0.2578616 0.4466295 0.3053417), wk = 0.0029762 k( 244) = ( 0.2515723 0.4357361 0.3053417), wk = 0.0029762 k( 245) = ( 0.2452830 0.4248427 0.3053417), wk = 0.0029762 k( 246) = ( 0.2389937 0.4139492 0.3053417), wk = 0.0029762 k( 247) = ( 0.2327044 0.4030558 0.3053417), wk = 0.0029762 k( 248) = ( 0.2264151 0.3921624 0.3053417), wk = 0.0029762 k( 249) = ( 0.2201258 0.3812691 0.3053417), wk = 0.0029762 k( 250) = ( 0.2138365 0.3703756 0.3053417), wk = 0.0029762 k( 251) = ( 0.2075472 0.3594822 0.3053417), wk = 0.0029762 k( 252) = ( 0.2012579 0.3485888 0.3053417), wk = 0.0029762 k( 253) = ( 0.1949685 0.3376954 0.3053417), wk = 0.0029762 k( 254) = ( 0.1886792 0.3268020 0.3053417), wk = 0.0029762 k( 255) = ( 0.1823899 0.3159086 0.3053417), wk = 0.0029762 k( 256) = ( 0.1761006 0.3050152 0.3053417), wk = 0.0029762 k( 257) = ( 0.1698113 0.2941218 0.3053417), wk = 0.0029762 k( 258) = ( 0.1635220 0.2832284 0.3053417), wk = 0.0029762 k( 259) = ( 0.1572327 0.2723350 0.3053417), wk = 0.0029762 k( 260) = ( 0.1509434 0.2614416 0.3053417), wk = 0.0029762 k( 261) = ( 0.1446541 0.2505482 0.3053417), wk = 0.0029762 k( 262) = ( 0.1383648 0.2396548 0.3053417), wk = 0.0029762 k( 263) = ( 0.1320755 0.2287614 0.3053417), wk = 0.0029762 k( 264) = ( 0.1257862 0.2178680 0.3053417), wk = 0.0029762 k( 265) = ( 0.1194969 0.2069746 0.3053417), wk = 0.0029762 k( 266) = ( 0.1132076 0.1960812 0.3053417), wk = 0.0029762 k( 267) = ( 0.1069182 0.1851878 0.3053417), wk = 0.0029762 k( 268) = ( 0.1006289 0.1742944 0.3053417), wk = 0.0029762 k( 269) = ( 0.0943396 0.1634010 0.3053417), wk = 0.0029762 k( 270) = ( 0.0880503 0.1525076 0.3053417), wk = 0.0029762 k( 271) = ( 0.0817610 0.1416142 0.3053417), wk = 0.0029762 k( 272) = ( 0.0754717 0.1307208 0.3053417), wk = 0.0029762 k( 273) = ( 0.0691824 0.1198274 0.3053417), wk = 0.0029762 k( 274) = ( 0.0628931 0.1089340 0.3053417), wk = 0.0029762 k( 275) = ( 0.0566038 0.0980406 0.3053417), wk = 0.0029762 k( 276) = ( 0.0503145 0.0871472 0.3053417), wk = 0.0029762 k( 277) = ( 0.0440252 0.0762538 0.3053417), wk = 0.0029762 k( 278) = ( 0.0377359 0.0653604 0.3053417), wk = 0.0029762 k( 279) = ( 0.0314465 0.0544670 0.3053417), wk = 0.0029762 k( 280) = ( 0.0251572 0.0435736 0.3053417), wk = 0.0029762 k( 281) = ( 0.0188679 0.0326802 0.3053417), wk = 0.0029762 k( 282) = ( 0.0125786 0.0217868 0.3053417), wk = 0.0029762 k( 283) = ( 0.0062893 0.0108934 0.3053417), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.3053417), wk = 0.0029762 k( 285) = ( 0.5000000 0.2886751 0.3053417), wk = 0.0029762 k( 286) = ( 0.5000000 0.2886751 0.2931281), wk = 0.0029762 k( 287) = ( 0.5000000 0.2886751 0.2809144), wk = 0.0029762 k( 288) = ( 0.5000000 0.2886751 0.2687007), wk = 0.0029762 k( 289) = ( 0.5000000 0.2886751 0.2564871), wk = 0.0029762 k( 290) = ( 0.5000000 0.2886751 0.2442734), wk = 0.0029762 k( 291) = ( 0.5000000 0.2886751 0.2320597), wk = 0.0029762 k( 292) = ( 0.5000000 0.2886751 0.2198461), wk = 0.0029762 k( 293) = ( 0.5000000 0.2886751 0.2076324), wk = 0.0029762 k( 294) = ( 0.5000000 0.2886751 0.1954187), wk = 0.0029762 k( 295) = ( 0.5000000 0.2886751 0.1832050), wk = 0.0029762 k( 296) = ( 0.5000000 0.2886751 0.1709914), wk = 0.0029762 k( 297) = ( 0.5000000 0.2886751 0.1587777), wk = 0.0029762 k( 298) = ( 0.5000000 0.2886751 0.1465640), wk = 0.0029762 k( 299) = ( 0.5000000 0.2886751 0.1343504), wk = 0.0029762 k( 300) = ( 0.5000000 0.2886751 0.1221367), wk = 0.0029762 k( 301) = ( 0.5000000 0.2886751 0.1099230), wk = 0.0029762 k( 302) = ( 0.5000000 0.2886751 0.0977094), wk = 0.0029762 k( 303) = ( 0.5000000 0.2886751 0.0854957), wk = 0.0029762 k( 304) = ( 0.5000000 0.2886751 0.0732820), wk = 0.0029762 k( 305) = ( 0.5000000 0.2886751 0.0610683), wk = 0.0029762 k( 306) = ( 0.5000000 0.2886751 0.0488547), wk = 0.0029762 k( 307) = ( 0.5000000 0.2886751 0.0366410), wk = 0.0029762 k( 308) = ( 0.5000000 0.2886751 0.0244273), wk = 0.0029762 k( 309) = ( 0.5000000 0.2886751 0.0122137), wk = 0.0029762 k( 310) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.5773503 0.0122137), wk = 0.0029762 k( 313) = ( 0.3333333 0.5773503 0.0244273), wk = 0.0029762 k( 314) = ( 0.3333333 0.5773503 0.0366410), wk = 0.0029762 k( 315) = ( 0.3333333 0.5773503 0.0488547), wk = 0.0029762 k( 316) = ( 0.3333333 0.5773503 0.0610683), wk = 0.0029762 k( 317) = ( 0.3333333 0.5773503 0.0732820), wk = 0.0029762 k( 318) = ( 0.3333333 0.5773503 0.0854957), wk = 0.0029762 k( 319) = ( 0.3333333 0.5773503 0.0977094), wk = 0.0029762 k( 320) = ( 0.3333333 0.5773503 0.1099230), wk = 0.0029762 k( 321) = ( 0.3333333 0.5773503 0.1221367), wk = 0.0029762 k( 322) = ( 0.3333333 0.5773503 0.1343504), wk = 0.0029762 k( 323) = ( 0.3333333 0.5773503 0.1465640), wk = 0.0029762 k( 324) = ( 0.3333333 0.5773503 0.1587777), wk = 0.0029762 k( 325) = ( 0.3333333 0.5773503 0.1709914), wk = 0.0029762 k( 326) = ( 0.3333333 0.5773503 0.1832050), wk = 0.0029762 k( 327) = ( 0.3333333 0.5773503 0.1954187), wk = 0.0029762 k( 328) = ( 0.3333333 0.5773503 0.2076324), wk = 0.0029762 k( 329) = ( 0.3333333 0.5773503 0.2198461), wk = 0.0029762 k( 330) = ( 0.3333333 0.5773503 0.2320597), wk = 0.0029762 k( 331) = ( 0.3333333 0.5773503 0.2442734), wk = 0.0029762 k( 332) = ( 0.3333333 0.5773503 0.2564871), wk = 0.0029762 k( 333) = ( 0.3333333 0.5773503 0.2687007), wk = 0.0029762 k( 334) = ( 0.3333333 0.5773503 0.2809144), wk = 0.0029762 k( 335) = ( 0.3333333 0.5773503 0.2931281), wk = 0.0029762 k( 336) = ( 0.3333333 0.5773503 0.3053417), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 -0.0000000 0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 -0.0000000 0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 -0.0000000 0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 -0.0000000 0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 -0.0000000 0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 -0.0000000 0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 -0.0000000 0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 -0.0000000 0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 -0.0000000 0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 -0.0000000 0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 -0.0000000 0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 -0.0000000 0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 -0.0000000 0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 -0.0000000 0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 -0.0000000 0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 -0.0000000 0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 -0.0000000 -0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 -0.0000000 0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 -0.0000000 0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 -0.0000000 0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 -0.0000000 0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 -0.0000000 0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 -0.0000000 -0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 -0.0000000 0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 -0.0000000 0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 -0.0000000 0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 -0.0000000 0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 -0.0000000 0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 -0.0000000 0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 -0.0000000 0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 -0.0000000 0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 -0.0000000 0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 -0.0000000 0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 -0.0000000 0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 -0.0000000 0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.0123457 0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.0617284 0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.0740741 0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.0864197 0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.1975309 0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.2098765 0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.2592593 0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.2716049 -0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.2839506 -0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.2962963 -0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.3270440 0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.3207547 0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.2955975 0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.2893082 0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.2767296 0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.2704402 0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.2578616 0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.2515723 0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.2389937 0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.2327044 0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.2201258 -0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.2138365 0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.2075472 0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.2012579 0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.1886792 0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.1823899 0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.1635220 0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.1572327 0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.1446541 0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.1383648 0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.1257862 0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.1194969 0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1132075 0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1069182 0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1006289 0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.0943396 0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.0880503 0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.0691824 0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.0628931 0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0503145 0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0440252 0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0377359 -0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0314465 0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0251572 0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0188679 0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0125786 0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0062893 0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 157) = ( 0.0108696 -0.0000000 0.5000000), wk = 0.0029762 k( 158) = ( 0.0217391 -0.0000000 0.5000000), wk = 0.0029762 k( 159) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0029762 k( 160) = ( 0.0434783 -0.0000000 0.5000000), wk = 0.0029762 k( 161) = ( 0.0543478 -0.0000000 0.5000000), wk = 0.0029762 k( 162) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0029762 k( 163) = ( 0.0760870 -0.0000000 0.5000000), wk = 0.0029762 k( 164) = ( 0.0869565 -0.0000000 0.5000000), wk = 0.0029762 k( 165) = ( 0.0978261 -0.0000000 0.5000000), wk = 0.0029762 k( 166) = ( 0.1086957 -0.0000000 0.5000000), wk = 0.0029762 k( 167) = ( 0.1195652 -0.0000000 0.5000000), wk = 0.0029762 k( 168) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0029762 k( 169) = ( 0.1413043 -0.0000000 0.5000000), wk = 0.0029762 k( 170) = ( 0.1521739 -0.0000000 0.5000000), wk = 0.0029762 k( 171) = ( 0.1630435 -0.0000000 0.5000000), wk = 0.0029762 k( 172) = ( 0.1739130 -0.0000000 0.5000000), wk = 0.0029762 k( 173) = ( 0.1847826 -0.0000000 0.5000000), wk = 0.0029762 k( 174) = ( 0.1956522 -0.0000000 0.5000000), wk = 0.0029762 k( 175) = ( 0.2065217 0.0000000 0.5000000), wk = 0.0029762 k( 176) = ( 0.2173913 -0.0000000 0.5000000), wk = 0.0029762 k( 177) = ( 0.2282609 -0.0000000 0.5000000), wk = 0.0029762 k( 178) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0029762 k( 179) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0029762 k( 180) = ( 0.2608696 -0.0000000 0.5000000), wk = 0.0029762 k( 181) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0029762 k( 182) = ( 0.2826087 -0.0000000 0.5000000), wk = 0.0029762 k( 183) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0029762 k( 184) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0029762 k( 185) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0029762 k( 186) = ( 0.3260870 -0.0000000 0.5000000), wk = 0.0029762 k( 187) = ( 0.3369565 -0.0000000 0.5000000), wk = 0.0029762 k( 188) = ( 0.3478261 -0.0000000 0.5000000), wk = 0.0029762 k( 189) = ( 0.3586956 -0.0000000 0.5000000), wk = 0.0029762 k( 190) = ( 0.3695652 -0.0000000 0.5000000), wk = 0.0029762 k( 191) = ( 0.3804348 -0.0000000 0.5000000), wk = 0.0029762 k( 192) = ( 0.3913044 -0.0000000 0.5000000), wk = 0.0029762 k( 193) = ( 0.4021739 -0.0000000 0.5000000), wk = 0.0029762 k( 194) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0029762 k( 195) = ( 0.4239130 -0.0000000 0.5000000), wk = 0.0029762 k( 196) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0029762 k( 197) = ( 0.4456522 -0.0000000 0.5000000), wk = 0.0029762 k( 198) = ( 0.4565217 -0.0000000 0.5000000), wk = 0.0029762 k( 199) = ( 0.4673913 -0.0000000 0.5000000), wk = 0.0029762 k( 200) = ( 0.4782609 -0.0000000 0.5000000), wk = 0.0029762 k( 201) = ( 0.4891304 -0.0000000 0.5000000), wk = 0.0029762 k( 202) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029762 k( 203) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029762 k( 204) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029762 k( 205) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029762 k( 206) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029762 k( 207) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029762 k( 208) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029762 k( 209) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029762 k( 210) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0029762 k( 211) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029762 k( 212) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029762 k( 213) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029762 k( 214) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029762 k( 215) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0029762 k( 216) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029762 k( 217) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029762 k( 218) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029762 k( 219) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029762 k( 220) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029762 k( 221) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029762 k( 222) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029762 k( 223) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029762 k( 224) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029762 k( 225) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029762 k( 226) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029762 k( 227) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029762 k( 228) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029762 k( 229) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029762 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 231) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 232) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0029762 k( 233) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0029762 k( 234) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0029762 k( 235) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0029762 k( 236) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0029762 k( 237) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0029762 k( 238) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0029762 k( 239) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0029762 k( 240) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0029762 k( 241) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0029762 k( 242) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0029762 k( 243) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0029762 k( 244) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0029762 k( 245) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0029762 k( 246) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0029762 k( 247) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0029762 k( 248) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0029762 k( 249) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0029762 k( 250) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0029762 k( 251) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0029762 k( 252) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0029762 k( 253) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0029762 k( 254) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0029762 k( 255) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0029762 k( 256) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0029762 k( 257) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0029762 k( 258) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0029762 k( 259) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0029762 k( 260) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0029762 k( 261) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0029762 k( 262) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0029762 k( 263) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0029762 k( 264) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0029762 k( 265) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0029762 k( 266) = ( 0.1132076 0.1132075 0.5000000), wk = 0.0029762 k( 267) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0029762 k( 268) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0029762 k( 269) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0029762 k( 270) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0029762 k( 271) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0029762 k( 272) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0029762 k( 273) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0029762 k( 274) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0029762 k( 275) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0029762 k( 276) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0029762 k( 277) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0029762 k( 278) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0029762 k( 279) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0029762 k( 280) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0029762 k( 281) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0029762 k( 282) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0029762 k( 283) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 285) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029762 k( 286) = ( 0.5000000 -0.0000000 0.4800000), wk = 0.0029762 k( 287) = ( 0.5000000 -0.0000000 0.4600000), wk = 0.0029762 k( 288) = ( 0.5000000 -0.0000000 0.4400000), wk = 0.0029762 k( 289) = ( 0.5000000 -0.0000000 0.4200000), wk = 0.0029762 k( 290) = ( 0.5000000 -0.0000000 0.4000000), wk = 0.0029762 k( 291) = ( 0.5000000 -0.0000000 0.3800000), wk = 0.0029762 k( 292) = ( 0.5000000 -0.0000000 0.3600000), wk = 0.0029762 k( 293) = ( 0.5000000 -0.0000000 0.3400000), wk = 0.0029762 k( 294) = ( 0.5000000 -0.0000000 0.3200000), wk = 0.0029762 k( 295) = ( 0.5000000 -0.0000000 0.3000000), wk = 0.0029762 k( 296) = ( 0.5000000 -0.0000000 0.2800000), wk = 0.0029762 k( 297) = ( 0.5000000 -0.0000000 0.2600000), wk = 0.0029762 k( 298) = ( 0.5000000 -0.0000000 0.2400000), wk = 0.0029762 k( 299) = ( 0.5000000 -0.0000000 0.2200000), wk = 0.0029762 k( 300) = ( 0.5000000 -0.0000000 0.2000000), wk = 0.0029762 k( 301) = ( 0.5000000 -0.0000000 0.1800000), wk = 0.0029762 k( 302) = ( 0.5000000 -0.0000000 0.1600000), wk = 0.0029762 k( 303) = ( 0.5000000 -0.0000000 0.1400000), wk = 0.0029762 k( 304) = ( 0.5000000 -0.0000000 0.1200000), wk = 0.0029762 k( 305) = ( 0.5000000 -0.0000000 0.1000000), wk = 0.0029762 k( 306) = ( 0.5000000 -0.0000000 0.0800000), wk = 0.0029762 k( 307) = ( 0.5000000 -0.0000000 0.0600000), wk = 0.0029762 k( 308) = ( 0.5000000 -0.0000000 0.0400000), wk = 0.0029762 k( 309) = ( 0.5000000 -0.0000000 0.0200000), wk = 0.0029762 k( 310) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.3333333 0.0200000), wk = 0.0029762 k( 313) = ( 0.3333333 0.3333333 0.0400000), wk = 0.0029762 k( 314) = ( 0.3333333 0.3333333 0.0600000), wk = 0.0029762 k( 315) = ( 0.3333333 0.3333333 0.0800000), wk = 0.0029762 k( 316) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0029762 k( 317) = ( 0.3333333 0.3333333 0.1200000), wk = 0.0029762 k( 318) = ( 0.3333333 0.3333333 0.1400000), wk = 0.0029762 k( 319) = ( 0.3333333 0.3333333 0.1600000), wk = 0.0029762 k( 320) = ( 0.3333333 0.3333333 0.1800000), wk = 0.0029762 k( 321) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0029762 k( 322) = ( 0.3333333 0.3333333 0.2200000), wk = 0.0029762 k( 323) = ( 0.3333333 0.3333333 0.2400000), wk = 0.0029762 k( 324) = ( 0.3333333 0.3333333 0.2600000), wk = 0.0029762 k( 325) = ( 0.3333333 0.3333333 0.2800000), wk = 0.0029762 k( 326) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0029762 k( 327) = ( 0.3333333 0.3333333 0.3200000), wk = 0.0029762 k( 328) = ( 0.3333333 0.3333333 0.3400000), wk = 0.0029762 k( 329) = ( 0.3333333 0.3333333 0.3600000), wk = 0.0029762 k( 330) = ( 0.3333333 0.3333333 0.3800000), wk = 0.0029762 k( 331) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0029762 k( 332) = ( 0.3333333 0.3333333 0.4200000), wk = 0.0029762 k( 333) = ( 0.3333333 0.3333333 0.4400000), wk = 0.0029762 k( 334) = ( 0.3333333 0.3333333 0.4600000), wk = 0.0029762 k( 335) = ( 0.3333333 0.3333333 0.4800000), wk = 0.0029762 k( 336) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 Dense grid: 57899 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 23607 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 178, 28) NL pseudopotentials 0.08 Mb ( 89, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1606) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 178, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./N2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.1 secs Computing kpt #: 3 total cpu time spent up to now is 1.2 secs Computing kpt #: 4 total cpu time spent up to now is 1.3 secs Computing kpt #: 5 total cpu time spent up to now is 1.4 secs Computing kpt #: 6 total cpu time spent up to now is 1.4 secs Computing kpt #: 7 total cpu time spent up to now is 1.5 secs Computing kpt #: 8 total cpu time spent up to now is 1.6 secs Computing kpt #: 9 total cpu time spent up to now is 1.7 secs Computing kpt #: 10 total cpu time spent up to now is 1.8 secs Computing kpt #: 11 total cpu time spent up to now is 1.9 secs Computing kpt #: 12 total cpu time spent up to now is 1.9 secs Computing kpt #: 13 total cpu time spent up to now is 2.0 secs Computing kpt #: 14 total cpu time spent up to now is 2.1 secs Computing kpt #: 15 total cpu time spent up to now is 2.2 secs Computing kpt #: 16 total cpu time spent up to now is 2.3 secs Computing kpt #: 17 total cpu time spent up to now is 2.4 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.5 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.8 secs Computing kpt #: 23 total cpu time spent up to now is 2.9 secs Computing kpt #: 24 total cpu time spent up to now is 3.0 secs Computing kpt #: 25 total cpu time spent up to now is 3.0 secs Computing kpt #: 26 total cpu time spent up to now is 3.1 secs Computing kpt #: 27 total cpu time spent up to now is 3.2 secs Computing kpt #: 28 total cpu time spent up to now is 3.3 secs Computing kpt #: 29 total cpu time spent up to now is 3.4 secs Computing kpt #: 30 total cpu time spent up to now is 3.5 secs Computing kpt #: 31 total cpu time spent up to now is 3.6 secs Computing kpt #: 32 total cpu time spent up to now is 3.6 secs Computing kpt #: 33 total cpu time spent up to now is 3.7 secs Computing kpt #: 34 total cpu time spent up to now is 3.8 secs Computing kpt #: 35 total cpu time spent up to now is 3.9 secs Computing kpt #: 36 total cpu time spent up to now is 4.0 secs Computing kpt #: 37 total cpu time spent up to now is 4.1 secs Computing kpt #: 38 total cpu time spent up to now is 4.1 secs Computing kpt #: 39 total cpu time spent up to now is 4.2 secs Computing kpt #: 40 total cpu time spent up to now is 4.3 secs Computing kpt #: 41 total cpu time spent up to now is 4.4 secs Computing kpt #: 42 total cpu time spent up to now is 4.5 secs Computing kpt #: 43 total cpu time spent up to now is 4.6 secs Computing kpt #: 44 total cpu time spent up to now is 4.7 secs Computing kpt #: 45 total cpu time spent up to now is 4.7 secs Computing kpt #: 46 total cpu time spent up to now is 4.8 secs Computing kpt #: 47 total cpu time spent up to now is 4.9 secs Computing kpt #: 48 total cpu time spent up to now is 5.0 secs Computing kpt #: 49 total cpu time spent up to now is 5.1 secs Computing kpt #: 50 total cpu time spent up to now is 5.1 secs Computing kpt #: 51 total cpu time spent up to now is 5.2 secs Computing kpt #: 52 total cpu time spent up to now is 5.3 secs Computing kpt #: 53 total cpu time spent up to now is 5.4 secs Computing kpt #: 54 total cpu time spent up to now is 5.5 secs Computing kpt #: 55 total cpu time spent up to now is 5.6 secs Computing kpt #: 56 total cpu time spent up to now is 5.7 secs Computing kpt #: 57 total cpu time spent up to now is 5.7 secs Computing kpt #: 58 total cpu time spent up to now is 5.8 secs Computing kpt #: 59 total cpu time spent up to now is 5.9 secs Computing kpt #: 60 total cpu time spent up to now is 6.0 secs Computing kpt #: 61 total cpu time spent up to now is 6.1 secs Computing kpt #: 62 total cpu time spent up to now is 6.2 secs Computing kpt #: 63 total cpu time spent up to now is 6.3 secs Computing kpt #: 64 total cpu time spent up to now is 6.3 secs Computing kpt #: 65 total cpu time spent up to now is 6.4 secs Computing kpt #: 66 total cpu time spent up to now is 6.5 secs Computing kpt #: 67 total cpu time spent up to now is 6.6 secs Computing kpt #: 68 total cpu time spent up to now is 6.7 secs Computing kpt #: 69 total cpu time spent up to now is 6.8 secs Computing kpt #: 70 total cpu time spent up to now is 6.8 secs Computing kpt #: 71 total cpu time spent up to now is 6.9 secs Computing kpt #: 72 total cpu time spent up to now is 7.0 secs Computing kpt #: 73 total cpu time spent up to now is 7.1 secs Computing kpt #: 74 total cpu time spent up to now is 7.2 secs Computing kpt #: 75 total cpu time spent up to now is 7.3 secs Computing kpt #: 76 total cpu time spent up to now is 7.3 secs Computing kpt #: 77 total cpu time spent up to now is 7.4 secs Computing kpt #: 78 total cpu time spent up to now is 7.5 secs Computing kpt #: 79 total cpu time spent up to now is 7.6 secs Computing kpt #: 80 total cpu time spent up to now is 7.7 secs Computing kpt #: 81 total cpu time spent up to now is 7.8 secs Computing kpt #: 82 total cpu time spent up to now is 7.8 secs Computing kpt #: 83 total cpu time spent up to now is 7.9 secs Computing kpt #: 84 total cpu time spent up to now is 8.0 secs Computing kpt #: 85 total cpu time spent up to now is 8.1 secs Computing kpt #: 86 total cpu time spent up to now is 8.2 secs Computing kpt #: 87 total cpu time spent up to now is 8.3 secs Computing kpt #: 88 total cpu time spent up to now is 8.3 secs Computing kpt #: 89 total cpu time spent up to now is 8.4 secs Computing kpt #: 90 total cpu time spent up to now is 8.5 secs Computing kpt #: 91 total cpu time spent up to now is 8.6 secs Computing kpt #: 92 total cpu time spent up to now is 8.7 secs Computing kpt #: 93 total cpu time spent up to now is 8.8 secs Computing kpt #: 94 total cpu time spent up to now is 8.8 secs Computing kpt #: 95 total cpu time spent up to now is 8.9 secs Computing kpt #: 96 total cpu time spent up to now is 9.0 secs Computing kpt #: 97 total cpu time spent up to now is 9.1 secs Computing kpt #: 98 total cpu time spent up to now is 9.2 secs Computing kpt #: 99 total cpu time spent up to now is 9.3 secs Computing kpt #: 100 total cpu time spent up to now is 9.3 secs Computing kpt #: 101 total cpu time spent up to now is 9.4 secs Computing kpt #: 102 total cpu time spent up to now is 9.5 secs Computing kpt #: 103 total cpu time spent up to now is 9.6 secs Computing kpt #: 104 total cpu time spent up to now is 9.7 secs Computing kpt #: 105 total cpu time spent up to now is 9.8 secs Computing kpt #: 106 total cpu time spent up to now is 9.9 secs Computing kpt #: 107 total cpu time spent up to now is 9.9 secs Computing kpt #: 108 total cpu time spent up to now is 10.0 secs Computing kpt #: 109 total cpu time spent up to now is 10.1 secs Computing kpt #: 110 total cpu time spent up to now is 10.2 secs Computing kpt #: 111 total cpu time spent up to now is 10.3 secs Computing kpt #: 112 total cpu time spent up to now is 10.4 secs Computing kpt #: 113 total cpu time spent up to now is 10.5 secs Computing kpt #: 114 total cpu time spent up to now is 10.5 secs Computing kpt #: 115 total cpu time spent up to now is 10.6 secs Computing kpt #: 116 total cpu time spent up to now is 10.7 secs Computing kpt #: 117 total cpu time spent up to now is 10.8 secs Computing kpt #: 118 total cpu time spent up to now is 10.9 secs Computing kpt #: 119 total cpu time spent up to now is 11.0 secs Computing kpt #: 120 total cpu time spent up to now is 11.1 secs Computing kpt #: 121 total cpu time spent up to now is 11.1 secs Computing kpt #: 122 total cpu time spent up to now is 11.2 secs Computing kpt #: 123 total cpu time spent up to now is 11.3 secs Computing kpt #: 124 total cpu time spent up to now is 11.4 secs Computing kpt #: 125 total cpu time spent up to now is 11.5 secs Computing kpt #: 126 total cpu time spent up to now is 11.6 secs Computing kpt #: 127 total cpu time spent up to now is 11.6 secs Computing kpt #: 128 total cpu time spent up to now is 11.7 secs Computing kpt #: 129 total cpu time spent up to now is 11.8 secs Computing kpt #: 130 total cpu time spent up to now is 11.9 secs Computing kpt #: 131 total cpu time spent up to now is 12.0 secs Computing kpt #: 132 total cpu time spent up to now is 12.0 secs Computing kpt #: 133 total cpu time spent up to now is 12.1 secs Computing kpt #: 134 total cpu time spent up to now is 12.2 secs Computing kpt #: 135 total cpu time spent up to now is 12.3 secs Computing kpt #: 136 total cpu time spent up to now is 12.4 secs Computing kpt #: 137 total cpu time spent up to now is 12.4 secs Computing kpt #: 138 total cpu time spent up to now is 12.5 secs Computing kpt #: 139 total cpu time spent up to now is 12.6 secs Computing kpt #: 140 total cpu time spent up to now is 12.7 secs Computing kpt #: 141 total cpu time spent up to now is 12.8 secs Computing kpt #: 142 total cpu time spent up to now is 12.8 secs Computing kpt #: 143 total cpu time spent up to now is 12.9 secs Computing kpt #: 144 total cpu time spent up to now is 13.0 secs Computing kpt #: 145 total cpu time spent up to now is 13.1 secs Computing kpt #: 146 total cpu time spent up to now is 13.2 secs Computing kpt #: 147 total cpu time spent up to now is 13.2 secs Computing kpt #: 148 total cpu time spent up to now is 13.3 secs Computing kpt #: 149 total cpu time spent up to now is 13.4 secs Computing kpt #: 150 total cpu time spent up to now is 13.5 secs Computing kpt #: 151 total cpu time spent up to now is 13.6 secs Computing kpt #: 152 total cpu time spent up to now is 13.6 secs Computing kpt #: 153 total cpu time spent up to now is 13.7 secs Computing kpt #: 154 total cpu time spent up to now is 13.8 secs Computing kpt #: 155 total cpu time spent up to now is 13.9 secs Computing kpt #: 156 total cpu time spent up to now is 14.0 secs Computing kpt #: 157 total cpu time spent up to now is 14.0 secs Computing kpt #: 158 total cpu time spent up to now is 14.1 secs Computing kpt #: 159 total cpu time spent up to now is 14.2 secs Computing kpt #: 160 total cpu time spent up to now is 14.3 secs Computing kpt #: 161 total cpu time spent up to now is 14.4 secs Computing kpt #: 162 total cpu time spent up to now is 14.4 secs Computing kpt #: 163 total cpu time spent up to now is 14.5 secs Computing kpt #: 164 total cpu time spent up to now is 14.6 secs Computing kpt #: 165 total cpu time spent up to now is 14.7 secs Computing kpt #: 166 total cpu time spent up to now is 14.8 secs Computing kpt #: 167 total cpu time spent up to now is 14.8 secs Computing kpt #: 168 total cpu time spent up to now is 14.9 secs Computing kpt #: 169 total cpu time spent up to now is 15.0 secs Computing kpt #: 170 total cpu time spent up to now is 15.1 secs Computing kpt #: 171 total cpu time spent up to now is 15.2 secs Computing kpt #: 172 total cpu time spent up to now is 15.2 secs Computing kpt #: 173 total cpu time spent up to now is 15.3 secs Computing kpt #: 174 total cpu time spent up to now is 15.4 secs Computing kpt #: 175 total cpu time spent up to now is 15.5 secs Computing kpt #: 176 total cpu time spent up to now is 15.6 secs Computing kpt #: 177 total cpu time spent up to now is 15.7 secs Computing kpt #: 178 total cpu time spent up to now is 15.8 secs Computing kpt #: 179 total cpu time spent up to now is 15.8 secs Computing kpt #: 180 total cpu time spent up to now is 15.9 secs Computing kpt #: 181 total cpu time spent up to now is 16.0 secs Computing kpt #: 182 total cpu time spent up to now is 16.1 secs Computing kpt #: 183 total cpu time spent up to now is 16.2 secs Computing kpt #: 184 total cpu time spent up to now is 16.3 secs Computing kpt #: 185 total cpu time spent up to now is 16.4 secs Computing kpt #: 186 total cpu time spent up to now is 16.4 secs Computing kpt #: 187 total cpu time spent up to now is 16.5 secs Computing kpt #: 188 total cpu time spent up to now is 16.6 secs Computing kpt #: 189 total cpu time spent up to now is 16.7 secs Computing kpt #: 190 total cpu time spent up to now is 16.8 secs Computing kpt #: 191 total cpu time spent up to now is 16.9 secs Computing kpt #: 192 total cpu time spent up to now is 16.9 secs Computing kpt #: 193 total cpu time spent up to now is 17.0 secs Computing kpt #: 194 total cpu time spent up to now is 17.1 secs Computing kpt #: 195 total cpu time spent up to now is 17.2 secs Computing kpt #: 196 total cpu time spent up to now is 17.3 secs Computing kpt #: 197 total cpu time spent up to now is 17.4 secs Computing kpt #: 198 total cpu time spent up to now is 17.5 secs Computing kpt #: 199 total cpu time spent up to now is 17.5 secs Computing kpt #: 200 total cpu time spent up to now is 17.6 secs Computing kpt #: 201 total cpu time spent up to now is 17.7 secs Computing kpt #: 202 total cpu time spent up to now is 17.8 secs Computing kpt #: 203 total cpu time spent up to now is 17.9 secs Computing kpt #: 204 total cpu time spent up to now is 18.0 secs Computing kpt #: 205 total cpu time spent up to now is 18.1 secs Computing kpt #: 206 total cpu time spent up to now is 18.1 secs Computing kpt #: 207 total cpu time spent up to now is 18.2 secs Computing kpt #: 208 total cpu time spent up to now is 18.3 secs Computing kpt #: 209 total cpu time spent up to now is 18.4 secs Computing kpt #: 210 total cpu time spent up to now is 18.5 secs Computing kpt #: 211 total cpu time spent up to now is 18.6 secs Computing kpt #: 212 total cpu time spent up to now is 18.7 secs Computing kpt #: 213 total cpu time spent up to now is 18.7 secs Computing kpt #: 214 total cpu time spent up to now is 18.8 secs Computing kpt #: 215 total cpu time spent up to now is 18.9 secs Computing kpt #: 216 total cpu time spent up to now is 19.0 secs Computing kpt #: 217 total cpu time spent up to now is 19.1 secs Computing kpt #: 218 total cpu time spent up to now is 19.2 secs Computing kpt #: 219 total cpu time spent up to now is 19.3 secs Computing kpt #: 220 total cpu time spent up to now is 19.3 secs Computing kpt #: 221 total cpu time spent up to now is 19.4 secs Computing kpt #: 222 total cpu time spent up to now is 19.5 secs Computing kpt #: 223 total cpu time spent up to now is 19.6 secs Computing kpt #: 224 total cpu time spent up to now is 19.7 secs Computing kpt #: 225 total cpu time spent up to now is 19.8 secs Computing kpt #: 226 total cpu time spent up to now is 19.9 secs Computing kpt #: 227 total cpu time spent up to now is 20.0 secs Computing kpt #: 228 total cpu time spent up to now is 20.0 secs Computing kpt #: 229 total cpu time spent up to now is 20.1 secs Computing kpt #: 230 total cpu time spent up to now is 20.2 secs Computing kpt #: 231 total cpu time spent up to now is 20.3 secs Computing kpt #: 232 total cpu time spent up to now is 20.4 secs Computing kpt #: 233 total cpu time spent up to now is 20.5 secs Computing kpt #: 234 total cpu time spent up to now is 20.5 secs Computing kpt #: 235 total cpu time spent up to now is 20.6 secs Computing kpt #: 236 total cpu time spent up to now is 20.7 secs Computing kpt #: 237 total cpu time spent up to now is 20.8 secs Computing kpt #: 238 total cpu time spent up to now is 20.9 secs Computing kpt #: 239 total cpu time spent up to now is 21.0 secs Computing kpt #: 240 total cpu time spent up to now is 21.1 secs Computing kpt #: 241 total cpu time spent up to now is 21.1 secs Computing kpt #: 242 total cpu time spent up to now is 21.2 secs Computing kpt #: 243 total cpu time spent up to now is 21.3 secs Computing kpt #: 244 total cpu time spent up to now is 21.4 secs Computing kpt #: 245 total cpu time spent up to now is 21.5 secs Computing kpt #: 246 total cpu time spent up to now is 21.6 secs Computing kpt #: 247 total cpu time spent up to now is 21.7 secs Computing kpt #: 248 total cpu time spent up to now is 21.7 secs Computing kpt #: 249 total cpu time spent up to now is 21.8 secs Computing kpt #: 250 total cpu time spent up to now is 21.9 secs Computing kpt #: 251 total cpu time spent up to now is 22.0 secs Computing kpt #: 252 total cpu time spent up to now is 22.1 secs Computing kpt #: 253 total cpu time spent up to now is 22.2 secs Computing kpt #: 254 total cpu time spent up to now is 22.3 secs Computing kpt #: 255 total cpu time spent up to now is 22.4 secs Computing kpt #: 256 total cpu time spent up to now is 22.4 secs Computing kpt #: 257 total cpu time spent up to now is 22.5 secs Computing kpt #: 258 total cpu time spent up to now is 22.6 secs Computing kpt #: 259 total cpu time spent up to now is 22.7 secs Computing kpt #: 260 total cpu time spent up to now is 22.8 secs Computing kpt #: 261 total cpu time spent up to now is 22.9 secs Computing kpt #: 262 total cpu time spent up to now is 22.9 secs Computing kpt #: 263 total cpu time spent up to now is 23.0 secs Computing kpt #: 264 total cpu time spent up to now is 23.1 secs Computing kpt #: 265 total cpu time spent up to now is 23.2 secs Computing kpt #: 266 total cpu time spent up to now is 23.3 secs Computing kpt #: 267 total cpu time spent up to now is 23.3 secs Computing kpt #: 268 total cpu time spent up to now is 23.4 secs Computing kpt #: 269 total cpu time spent up to now is 23.5 secs Computing kpt #: 270 total cpu time spent up to now is 23.7 secs Computing kpt #: 271 total cpu time spent up to now is 23.8 secs Computing kpt #: 272 total cpu time spent up to now is 23.8 secs Computing kpt #: 273 total cpu time spent up to now is 23.9 secs Computing kpt #: 274 total cpu time spent up to now is 24.0 secs Computing kpt #: 275 total cpu time spent up to now is 24.1 secs Computing kpt #: 276 total cpu time spent up to now is 24.2 secs Computing kpt #: 277 total cpu time spent up to now is 24.2 secs Computing kpt #: 278 total cpu time spent up to now is 24.3 secs Computing kpt #: 279 total cpu time spent up to now is 24.4 secs Computing kpt #: 280 total cpu time spent up to now is 24.5 secs Computing kpt #: 281 total cpu time spent up to now is 24.6 secs Computing kpt #: 282 total cpu time spent up to now is 24.6 secs Computing kpt #: 283 total cpu time spent up to now is 24.7 secs Computing kpt #: 284 total cpu time spent up to now is 24.8 secs Computing kpt #: 285 total cpu time spent up to now is 24.9 secs Computing kpt #: 286 total cpu time spent up to now is 25.0 secs Computing kpt #: 287 total cpu time spent up to now is 25.1 secs Computing kpt #: 288 total cpu time spent up to now is 25.1 secs Computing kpt #: 289 total cpu time spent up to now is 25.2 secs Computing kpt #: 290 total cpu time spent up to now is 25.3 secs Computing kpt #: 291 total cpu time spent up to now is 25.4 secs Computing kpt #: 292 total cpu time spent up to now is 25.5 secs Computing kpt #: 293 total cpu time spent up to now is 25.6 secs Computing kpt #: 294 total cpu time spent up to now is 25.6 secs Computing kpt #: 295 total cpu time spent up to now is 25.7 secs Computing kpt #: 296 total cpu time spent up to now is 25.8 secs Computing kpt #: 297 total cpu time spent up to now is 25.9 secs Computing kpt #: 298 total cpu time spent up to now is 26.0 secs Computing kpt #: 299 total cpu time spent up to now is 26.1 secs Computing kpt #: 300 total cpu time spent up to now is 26.2 secs Computing kpt #: 301 total cpu time spent up to now is 26.2 secs Computing kpt #: 302 total cpu time spent up to now is 26.3 secs Computing kpt #: 303 total cpu time spent up to now is 26.4 secs Computing kpt #: 304 total cpu time spent up to now is 26.5 secs Computing kpt #: 305 total cpu time spent up to now is 26.6 secs Computing kpt #: 306 total cpu time spent up to now is 26.7 secs Computing kpt #: 307 total cpu time spent up to now is 26.8 secs Computing kpt #: 308 total cpu time spent up to now is 26.8 secs Computing kpt #: 309 total cpu time spent up to now is 26.9 secs Computing kpt #: 310 total cpu time spent up to now is 27.0 secs Computing kpt #: 311 total cpu time spent up to now is 27.1 secs Computing kpt #: 312 total cpu time spent up to now is 27.2 secs Computing kpt #: 313 total cpu time spent up to now is 27.3 secs Computing kpt #: 314 total cpu time spent up to now is 27.3 secs Computing kpt #: 315 total cpu time spent up to now is 27.4 secs Computing kpt #: 316 total cpu time spent up to now is 27.5 secs Computing kpt #: 317 total cpu time spent up to now is 27.6 secs Computing kpt #: 318 total cpu time spent up to now is 27.7 secs Computing kpt #: 319 total cpu time spent up to now is 27.8 secs Computing kpt #: 320 total cpu time spent up to now is 27.9 secs Computing kpt #: 321 total cpu time spent up to now is 28.0 secs Computing kpt #: 322 total cpu time spent up to now is 28.1 secs Computing kpt #: 323 total cpu time spent up to now is 28.1 secs Computing kpt #: 324 total cpu time spent up to now is 28.2 secs Computing kpt #: 325 total cpu time spent up to now is 28.3 secs Computing kpt #: 326 total cpu time spent up to now is 28.4 secs Computing kpt #: 327 total cpu time spent up to now is 28.5 secs Computing kpt #: 328 total cpu time spent up to now is 28.6 secs Computing kpt #: 329 total cpu time spent up to now is 28.7 secs Computing kpt #: 330 total cpu time spent up to now is 28.8 secs Computing kpt #: 331 total cpu time spent up to now is 28.9 secs Computing kpt #: 332 total cpu time spent up to now is 29.0 secs Computing kpt #: 333 total cpu time spent up to now is 29.1 secs Computing kpt #: 334 total cpu time spent up to now is 29.1 secs Computing kpt #: 335 total cpu time spent up to now is 29.2 secs Computing kpt #: 336 total cpu time spent up to now is 29.3 secs ethr = 5.00E-08, avg # of iterations = 6.8 total cpu time spent up to now is 29.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2923 PWs) bands (ev): -23.1697 -23.1697 -23.1050 -23.1050 -9.8370 -9.8370 -8.6159 -8.6159 -6.6032 -6.6032 -6.5908 -6.5908 -6.5232 -6.5232 -6.4092 -6.4092 -6.3965 -6.3965 -4.8275 -4.8275 2.1141 2.1141 2.1288 2.1288 2.7935 2.7935 2.8098 2.8098 k = 0.0109 0.0063-0.0000 ( 2919 PWs) bands (ev): -23.1697 -23.1697 -23.1049 -23.1049 -9.8367 -9.8367 -8.6161 -8.6161 -6.6037 -6.6037 -6.5913 -6.5913 -6.5269 -6.5269 -6.4074 -6.4074 -6.3944 -6.3944 -4.8276 -4.8276 2.1135 2.1135 2.1282 2.1282 2.7932 2.7932 2.8095 2.8095 k = 0.0217 0.0126-0.0000 ( 2915 PWs) bands (ev): -23.1695 -23.1695 -23.1049 -23.1049 -9.8355 -9.8355 -8.6168 -8.6168 -6.6048 -6.6048 -6.5924 -6.5924 -6.5368 -6.5368 -6.4050 -6.4050 -6.3865 -6.3865 -4.8284 -4.8284 2.1119 2.1119 2.1265 2.1265 2.7921 2.7921 2.8090 2.8090 k = 0.0326 0.0188-0.0000 ( 2911 PWs) bands (ev): -23.1693 -23.1693 -23.1048 -23.1048 -9.8336 -9.8336 -8.6180 -8.6180 -6.6068 -6.6068 -6.5942 -6.5942 -6.5505 -6.5505 -6.4039 -6.4039 -6.3730 -6.3730 -4.8297 -4.8297 2.1091 2.1091 2.1237 2.1237 2.7894 2.7894 2.8087 2.8087 k = 0.0435 0.0251-0.0000 ( 2915 PWs) bands (ev): -23.1689 -23.1689 -23.1047 -23.1047 -9.8309 -9.8309 -8.6197 -8.6197 -6.6099 -6.6099 -6.5967 -6.5967 -6.5661 -6.5661 -6.4034 -6.4034 -6.3563 -6.3563 -4.8315 -4.8315 2.1053 2.1053 2.1197 2.1197 2.7846 2.7846 2.8095 2.8095 k = 0.0543 0.0314-0.0000 ( 2915 PWs) bands (ev): -23.1685 -23.1685 -23.1046 -23.1046 -9.8275 -9.8275 -8.6218 -8.6218 -6.6149 -6.6149 -6.6001 -6.6001 -6.5816 -6.5816 -6.4032 -6.4032 -6.3379 -6.3379 -4.8339 -4.8339 2.1004 2.1004 2.1146 2.1146 2.7777 2.7777 2.8112 2.8112 k = 0.0652 0.0377-0.0000 ( 2919 PWs) bands (ev): -23.1680 -23.1680 -23.1044 -23.1044 -9.8234 -9.8234 -8.6245 -8.6245 -6.6232 -6.6232 -6.6048 -6.6048 -6.5943 -6.5943 -6.4031 -6.4031 -6.3184 -6.3184 -4.8368 -4.8368 2.0944 2.0944 2.1085 2.1085 2.7690 2.7690 2.8138 2.8138 k = 0.0761 0.0439-0.0000 ( 2919 PWs) bands (ev): -23.1674 -23.1674 -23.1043 -23.1043 -9.8185 -9.8185 -8.6276 -8.6276 -6.6365 -6.6365 -6.6115 -6.6115 -6.6017 -6.6017 -6.4031 -6.4031 -6.2983 -6.2983 -4.8401 -4.8401 2.0873 2.0873 2.1013 2.1013 2.7588 2.7588 2.8170 2.8170 k = 0.0870 0.0502-0.0000 ( 2921 PWs) bands (ev): -23.1667 -23.1667 -23.1041 -23.1041 -9.8128 -9.8128 -8.6312 -8.6312 -6.6533 -6.6533 -6.6186 -6.6186 -6.6065 -6.6065 -6.4032 -6.4032 -6.2779 -6.2779 -4.8440 -4.8440 2.0792 2.0792 2.0933 2.0933 2.7472 2.7472 2.8209 2.8209 k = 0.0978 0.0565-0.0000 ( 2921 PWs) bands (ev): -23.1659 -23.1659 -23.1038 -23.1038 -9.8065 -9.8065 -8.6352 -8.6352 -6.6717 -6.6717 -6.6257 -6.6257 -6.6107 -6.6107 -6.4033 -6.4033 -6.2572 -6.2572 -4.8484 -4.8484 2.0699 2.0699 2.0843 2.0843 2.7344 2.7344 2.8251 2.8251 k = 0.1087 0.0628-0.0000 ( 2921 PWs) bands (ev): -23.1650 -23.1650 -23.1036 -23.1036 -9.7994 -9.7994 -8.6398 -8.6398 -6.6908 -6.6908 -6.6333 -6.6333 -6.6149 -6.6149 -6.4035 -6.4035 -6.2363 -6.2363 -4.8533 -4.8533 2.0594 2.0594 2.0746 2.0746 2.7208 2.7208 2.8297 2.8297 k = 0.1196 0.0690-0.0000 ( 2921 PWs) bands (ev): -23.1640 -23.1640 -23.1033 -23.1033 -9.7917 -9.7917 -8.6447 -8.6447 -6.7102 -6.7102 -6.6414 -6.6414 -6.6192 -6.6192 -6.4037 -6.4037 -6.2154 -6.2154 -4.8586 -4.8586 2.0478 2.0478 2.0644 2.0644 2.7062 2.7062 2.8347 2.8347 k = 0.1304 0.0753-0.0000 ( 2921 PWs) bands (ev): -23.1630 -23.1630 -23.1031 -23.1031 -9.7832 -9.7832 -8.6502 -8.6502 -6.7296 -6.7296 -6.6500 -6.6500 -6.6236 -6.6236 -6.4040 -6.4040 -6.1943 -6.1943 -4.8645 -4.8645 2.0348 2.0348 2.0537 2.0537 2.6910 2.6910 2.8398 2.8398 k = 0.1413 0.0816-0.0000 ( 2921 PWs) bands (ev): -23.1619 -23.1619 -23.1028 -23.1028 -9.7741 -9.7741 -8.6561 -8.6561 -6.7489 -6.7489 -6.6591 -6.6591 -6.6281 -6.6281 -6.4043 -6.4043 -6.1733 -6.1733 -4.8708 -4.8708 2.0205 2.0205 2.0425 2.0425 2.6754 2.6754 2.8452 2.8452 k = 0.1522 0.0879-0.0000 ( 2918 PWs) bands (ev): -23.1607 -23.1607 -23.1025 -23.1025 -9.7644 -9.7644 -8.6625 -8.6625 -6.7680 -6.7680 -6.6687 -6.6687 -6.6328 -6.6328 -6.4046 -6.4046 -6.1523 -6.1523 -4.8776 -4.8776 2.0049 2.0049 2.0311 2.0311 2.6595 2.6595 2.8507 2.8507 k = 0.1630 0.0941-0.0000 ( 2920 PWs) bands (ev): -23.1595 -23.1595 -23.1022 -23.1022 -9.7540 -9.7540 -8.6694 -8.6694 -6.7870 -6.7870 -6.6789 -6.6789 -6.6376 -6.6376 -6.4050 -6.4050 -6.1313 -6.1313 -4.8848 -4.8848 1.9880 1.9880 2.0195 2.0195 2.6435 2.6435 2.8563 2.8563 k = 0.1739 0.1004-0.0000 ( 2922 PWs) bands (ev): -23.1582 -23.1582 -23.1019 -23.1019 -9.7431 -9.7431 -8.6767 -8.6767 -6.8057 -6.8057 -6.6894 -6.6894 -6.6426 -6.6426 -6.4055 -6.4055 -6.1104 -6.1104 -4.8925 -4.8925 1.9699 1.9699 2.0076 2.0076 2.6275 2.6275 2.8620 2.8620 k = 0.1848 0.1067-0.0000 ( 2930 PWs) bands (ev): -23.1569 -23.1569 -23.1016 -23.1016 -9.7315 -9.7315 -8.6844 -8.6844 -6.8244 -6.8244 -6.7002 -6.7002 -6.6477 -6.6477 -6.4062 -6.4062 -6.0896 -6.0896 -4.9006 -4.9006 1.9506 1.9506 1.9956 1.9956 2.6115 2.6115 2.8676 2.8676 k = 0.1957 0.1130-0.0000 ( 2932 PWs) bands (ev): -23.1555 -23.1555 -23.1013 -23.1013 -9.7194 -9.7194 -8.6926 -8.6926 -6.8425 -6.8425 -6.7113 -6.7113 -6.6528 -6.6528 -6.4068 -6.4068 -6.0688 -6.0688 -4.9092 -4.9092 1.9304 1.9304 1.9835 1.9835 2.5959 2.5959 2.8733 2.8733 k = 0.2065 0.1192-0.0000 ( 2928 PWs) bands (ev): -23.1540 -23.1540 -23.1010 -23.1010 -9.7068 -9.7068 -8.7012 -8.7012 -6.8601 -6.8601 -6.7226 -6.7226 -6.6581 -6.6581 -6.4075 -6.4075 -6.0481 -6.0481 -4.9181 -4.9181 1.9094 1.9094 1.9713 1.9713 2.5808 2.5808 2.8788 2.8788 k = 0.2174 0.1255-0.0000 ( 2928 PWs) bands (ev): -23.1525 -23.1525 -23.1006 -23.1006 -9.6936 -9.6936 -8.7102 -8.7102 -6.8775 -6.8775 -6.7342 -6.7342 -6.6634 -6.6634 -6.4083 -6.4083 -6.0276 -6.0276 -4.9274 -4.9274 1.8875 1.8875 1.9591 1.9591 2.5662 2.5662 2.8843 2.8843 k = 0.2283 0.1318-0.0000 ( 2930 PWs) bands (ev): -23.1510 -23.1510 -23.1004 -23.1004 -9.6800 -9.6800 -8.7196 -8.7196 -6.8944 -6.8944 -6.7459 -6.7459 -6.6686 -6.6686 -6.4091 -6.4091 -6.0071 -6.0071 -4.9370 -4.9370 1.8650 1.8650 1.9470 1.9470 2.5518 2.5518 2.8897 2.8897 k = 0.2391 0.1381-0.0000 ( 2940 PWs) bands (ev): -23.1494 -23.1494 -23.1001 -23.1001 -9.6660 -9.6660 -8.7295 -8.7295 -6.9109 -6.9109 -6.7577 -6.7577 -6.6739 -6.6739 -6.4100 -6.4100 -5.9870 -5.9870 -4.9470 -4.9470 1.8418 1.8418 1.9349 1.9349 2.5380 2.5380 2.8950 2.8950 k = 0.2500 0.1443-0.0000 ( 2944 PWs) bands (ev): -23.1479 -23.1479 -23.0998 -23.0998 -9.6516 -9.6516 -8.7397 -8.7397 -6.9269 -6.9269 -6.7695 -6.7695 -6.6792 -6.6792 -6.4109 -6.4109 -5.9669 -5.9669 -4.9573 -4.9573 1.8182 1.8182 1.9230 1.9230 2.5248 2.5248 2.9001 2.9001 k = 0.2609 0.1506-0.0000 ( 2944 PWs) bands (ev): -23.1463 -23.1463 -23.0996 -23.0996 -9.6367 -9.6367 -8.7503 -8.7503 -6.9424 -6.9424 -6.7813 -6.7813 -6.6844 -6.6844 -6.4118 -6.4118 -5.9470 -5.9470 -4.9679 -4.9679 1.7944 1.7944 1.9113 1.9113 2.5123 2.5123 2.9050 2.9050 k = 0.2717 0.1569-0.0000 ( 2940 PWs) bands (ev): -23.1447 -23.1447 -23.0994 -23.0994 -9.6216 -9.6216 -8.7612 -8.7612 -6.9572 -6.9572 -6.7930 -6.7930 -6.6895 -6.6895 -6.4128 -6.4128 -5.9274 -5.9274 -4.9787 -4.9787 1.7705 1.7705 1.8997 1.8997 2.5004 2.5004 2.9098 2.9098 k = 0.2826 0.1632-0.0000 ( 2932 PWs) bands (ev): -23.1430 -23.1430 -23.0991 -23.0991 -9.6062 -9.6062 -8.7724 -8.7724 -6.9716 -6.9716 -6.8045 -6.8045 -6.6946 -6.6946 -6.4138 -6.4138 -5.9079 -5.9079 -4.9897 -4.9897 1.7467 1.7467 1.8886 1.8886 2.4892 2.4892 2.9144 2.9144 k = 0.2935 0.1694-0.0000 ( 2928 PWs) bands (ev): -23.1414 -23.1414 -23.0990 -23.0990 -9.5905 -9.5905 -8.7839 -8.7839 -6.9854 -6.9854 -6.8158 -6.8158 -6.6995 -6.6995 -6.4148 -6.4148 -5.8888 -5.8888 -5.0010 -5.0010 1.7230 1.7230 1.8777 1.8777 2.4786 2.4786 2.9186 2.9186 k = 0.3043 0.1757-0.0000 ( 2932 PWs) bands (ev): -23.1398 -23.1398 -23.0988 -23.0988 -9.5746 -9.5746 -8.7957 -8.7957 -6.9986 -6.9986 -6.8270 -6.8270 -6.7044 -6.7044 -6.4158 -6.4158 -5.8699 -5.8699 -5.0125 -5.0125 1.6995 1.6995 1.8670 1.8670 2.4684 2.4684 2.9228 2.9228 k = 0.3152 0.1820-0.0000 ( 2932 PWs) bands (ev): -23.1382 -23.1382 -23.0987 -23.0987 -9.5586 -9.5586 -8.8078 -8.8078 -7.0112 -7.0112 -6.8378 -6.8378 -6.7090 -6.7090 -6.4168 -6.4168 -5.8514 -5.8514 -5.0241 -5.0241 1.6765 1.6765 1.8568 1.8568 2.4589 2.4589 2.9267 2.9267 k = 0.3261 0.1883-0.0000 ( 2930 PWs) bands (ev): -23.1366 -23.1366 -23.0987 -23.0987 -9.5426 -9.5426 -8.8200 -8.8200 -7.0232 -7.0232 -6.8483 -6.8483 -6.7135 -6.7135 -6.4178 -6.4178 -5.8333 -5.8333 -5.0356 -5.0356 1.6542 1.6542 1.8469 1.8469 2.4502 2.4502 2.9305 2.9305 k = 0.3370 0.1945-0.0000 ( 2932 PWs) bands (ev): -23.1351 -23.1351 -23.0986 -23.0986 -9.5265 -9.5265 -8.8323 -8.8323 -7.0346 -7.0346 -6.8584 -6.8584 -6.7178 -6.7178 -6.4187 -6.4187 -5.8156 -5.8156 -5.0472 -5.0472 1.6324 1.6324 1.8375 1.8375 2.4420 2.4420 2.9340 2.9340 k = 0.3478 0.2008-0.0000 ( 2932 PWs) bands (ev): -23.1335 -23.1335 -23.0986 -23.0986 -9.5105 -9.5105 -8.8448 -8.8448 -7.0453 -7.0453 -6.8681 -6.8681 -6.7219 -6.7219 -6.4198 -6.4198 -5.7984 -5.7984 -5.0587 -5.0587 1.6116 1.6116 1.8286 1.8286 2.4344 2.4344 2.9374 2.9374 k = 0.3587 0.2071-0.0000 ( 2936 PWs) bands (ev): -23.1321 -23.1321 -23.0985 -23.0985 -9.4946 -9.4946 -8.8573 -8.8573 -7.0553 -7.0553 -6.8774 -6.8774 -6.7258 -6.7258 -6.4208 -6.4208 -5.7818 -5.7818 -5.0701 -5.0701 1.5917 1.5917 1.8201 1.8201 2.4274 2.4274 2.9405 2.9405 k = 0.3696 0.2134-0.0000 ( 2940 PWs) bands (ev): -23.1307 -23.1307 -23.0986 -23.0986 -9.4789 -9.4789 -8.8697 -8.8697 -7.0647 -7.0647 -6.8862 -6.8862 -6.7295 -6.7295 -6.4217 -6.4217 -5.7657 -5.7657 -5.0813 -5.0813 1.5728 1.5728 1.8122 1.8122 2.4208 2.4208 2.9433 2.9433 k = 0.3804 0.2196-0.0000 ( 2938 PWs) bands (ev): -23.1293 -23.1293 -23.0986 -23.0986 -9.4636 -9.4636 -8.8820 -8.8820 -7.0733 -7.0733 -6.8944 -6.8944 -6.7329 -6.7329 -6.4225 -6.4225 -5.7504 -5.7504 -5.0923 -5.0923 1.5552 1.5552 1.8049 1.8049 2.4149 2.4149 2.9459 2.9459 k = 0.3913 0.2259-0.0000 ( 2950 PWs) bands (ev): -23.1280 -23.1280 -23.0987 -23.0987 -9.4487 -9.4487 -8.8941 -8.8941 -7.0813 -7.0813 -6.9020 -6.9020 -6.7361 -6.7361 -6.4234 -6.4234 -5.7358 -5.7358 -5.1029 -5.1029 1.5387 1.5387 1.7980 1.7980 2.4094 2.4094 2.9483 2.9483 k = 0.4022 0.2322-0.0000 ( 2952 PWs) bands (ev): -23.1268 -23.1268 -23.0989 -23.0989 -9.4344 -9.4344 -8.9058 -8.9058 -7.0885 -7.0885 -6.9090 -6.9090 -6.7391 -6.7391 -6.4242 -6.4242 -5.7221 -5.7221 -5.1130 -5.1130 1.5235 1.5235 1.7918 1.7918 2.4046 2.4046 2.9505 2.9505 k = 0.4130 0.2385-0.0000 ( 2954 PWs) bands (ev): -23.1256 -23.1256 -23.0990 -23.0990 -9.4209 -9.4209 -8.9170 -8.9170 -7.0950 -7.0950 -6.9154 -6.9154 -6.7417 -6.7417 -6.4248 -6.4248 -5.7093 -5.7093 -5.1226 -5.1226 1.5098 1.5098 1.7862 1.7862 2.4003 2.4003 2.9524 2.9524 k = 0.4239 0.2447-0.0000 ( 2954 PWs) bands (ev): -23.1246 -23.1246 -23.0991 -23.0991 -9.4082 -9.4082 -8.9276 -8.9276 -7.1007 -7.1007 -6.9210 -6.9210 -6.7441 -6.7441 -6.4255 -6.4255 -5.6976 -5.6976 -5.1314 -5.1314 1.4975 1.4975 1.7813 1.7813 2.3966 2.3966 2.9541 2.9541 k = 0.4348 0.2510-0.0000 ( 2958 PWs) bands (ev): -23.1236 -23.1236 -23.0993 -23.0993 -9.3966 -9.3966 -8.9373 -8.9373 -7.1057 -7.1057 -6.9260 -6.9260 -6.7461 -6.7461 -6.4260 -6.4260 -5.6871 -5.6871 -5.1395 -5.1395 1.4867 1.4867 1.7769 1.7769 2.3933 2.3933 2.9555 2.9555 k = 0.4457 0.2573-0.0000 ( 2946 PWs) bands (ev): -23.1228 -23.1228 -23.0994 -23.0994 -9.3862 -9.3862 -8.9461 -8.9461 -7.1098 -7.1098 -6.9302 -6.9302 -6.7478 -6.7478 -6.4264 -6.4264 -5.6779 -5.6779 -5.1465 -5.1465 1.4776 1.4776 1.7732 1.7732 2.3906 2.3906 2.9569 2.9569 k = 0.4565 0.2636-0.0000 ( 2950 PWs) bands (ev): -23.1221 -23.1221 -23.0996 -23.0996 -9.3774 -9.3774 -8.9536 -8.9536 -7.1133 -7.1133 -6.9337 -6.9337 -6.7493 -6.7493 -6.4268 -6.4268 -5.6702 -5.6702 -5.1525 -5.1525 1.4700 1.4700 1.7702 1.7702 2.3883 2.3883 2.9580 2.9580 k = 0.4674 0.2698-0.0000 ( 2950 PWs) bands (ev): -23.1215 -23.1215 -23.0997 -23.0997 -9.3702 -9.3702 -8.9598 -8.9598 -7.1160 -7.1160 -6.9364 -6.9364 -6.7504 -6.7504 -6.4271 -6.4271 -5.6641 -5.6641 -5.1574 -5.1574 1.4641 1.4641 1.7678 1.7678 2.3865 2.3865 2.9588 2.9588 k = 0.4783 0.2761-0.0000 ( 2952 PWs) bands (ev): -23.1211 -23.1211 -23.0998 -23.0998 -9.3650 -9.3650 -8.9643 -8.9643 -7.1179 -7.1179 -6.9383 -6.9383 -6.7511 -6.7511 -6.4273 -6.4273 -5.6596 -5.6596 -5.1609 -5.1609 1.4598 1.4598 1.7661 1.7661 2.3852 2.3852 2.9593 2.9593 k = 0.4891 0.2824-0.0000 ( 2958 PWs) bands (ev): -23.1209 -23.1209 -23.0998 -23.0998 -9.3617 -9.3617 -8.9671 -8.9671 -7.1191 -7.1191 -6.9396 -6.9396 -6.7517 -6.7517 -6.4274 -6.4274 -5.6569 -5.6569 -5.1630 -5.1630 1.4573 1.4573 1.7651 1.7651 2.3844 2.3844 2.9595 2.9595 k = 0.5000 0.2887-0.0000 ( 2970 PWs) bands (ev): -23.1208 -23.1208 -23.0999 -23.0999 -9.3607 -9.3607 -8.9680 -8.9680 -7.1195 -7.1195 -6.9400 -6.9400 -6.7519 -6.7519 -6.4275 -6.4275 -5.6561 -5.6561 -5.1639 -5.1639 1.4563 1.4563 1.7647 1.7647 2.3841 2.3841 2.9595 2.9595 k = 0.5000 0.2887-0.0000 ( 2970 PWs) bands (ev): -23.1208 -23.1208 -23.0999 -23.0999 -9.3607 -9.3607 -8.9680 -8.9680 -7.1195 -7.1195 -6.9400 -6.9400 -6.7519 -6.7519 -6.4275 -6.4275 -5.6561 -5.6561 -5.1639 -5.1639 1.4563 1.4563 1.7647 1.7647 2.3841 2.3841 2.9595 2.9595 k = 0.4938 0.2994-0.0000 ( 2956 PWs) bands (ev): -23.1208 -23.1208 -23.0998 -23.0998 -9.3604 -9.3604 -8.9683 -8.9683 -7.1192 -7.1192 -6.9399 -6.9399 -6.7522 -6.7522 -6.4280 -6.4280 -5.6554 -5.6554 -5.1641 -5.1641 1.4553 1.4553 1.7660 1.7660 2.3838 2.3838 2.9596 2.9596 k = 0.4877 0.3101-0.0000 ( 2958 PWs) bands (ev): -23.1207 -23.1207 -23.0999 -23.0999 -9.3594 -9.3594 -8.9691 -8.9691 -7.1185 -7.1185 -6.9395 -6.9395 -6.7533 -6.7533 -6.4297 -6.4296 -5.6537 -5.6537 -5.1651 -5.1651 1.4520 1.4520 1.7695 1.7695 2.3827 2.3827 2.9587 2.9587 k = 0.4815 0.3208-0.0000 ( 2958 PWs) bands (ev): -23.1206 -23.1206 -23.0999 -23.0999 -9.3578 -9.3578 -8.9704 -8.9704 -7.1173 -7.1173 -6.9389 -6.9389 -6.7554 -6.7554 -6.4323 -6.4323 -5.6508 -5.6508 -5.1666 -5.1666 1.4466 1.4466 1.7753 1.7753 2.3809 2.3809 2.9577 2.9577 k = 0.4753 0.3314-0.0000 ( 2954 PWs) bands (ev): -23.1204 -23.1204 -23.1000 -23.1000 -9.3556 -9.3556 -8.9722 -8.9722 -7.1157 -7.1157 -6.9381 -6.9381 -6.7582 -6.7582 -6.4360 -6.4360 -5.6468 -5.6468 -5.1688 -5.1688 1.4394 1.4394 1.7830 1.7830 2.3784 2.3784 2.9562 2.9562 k = 0.4691 0.3421-0.0000 ( 2958 PWs) bands (ev): -23.1202 -23.1202 -23.1000 -23.1000 -9.3528 -9.3528 -8.9746 -8.9746 -7.1136 -7.1136 -6.9370 -6.9370 -6.7617 -6.7617 -6.4406 -6.4406 -5.6417 -5.6417 -5.1716 -5.1716 1.4306 1.4306 1.7924 1.7924 2.3752 2.3752 2.9543 2.9543 k = 0.4630 0.3528-0.0000 ( 2966 PWs) bands (ev): -23.1199 -23.1199 -23.1001 -23.1001 -9.3494 -9.3494 -8.9774 -8.9774 -7.1111 -7.1111 -6.9357 -6.9357 -6.7660 -6.7660 -6.4462 -6.4462 -5.6356 -5.6356 -5.1750 -5.1750 1.4206 1.4206 1.8032 1.8032 2.3711 2.3711 2.9521 2.9521 k = 0.4568 0.3635-0.0000 ( 2966 PWs) bands (ev): -23.1196 -23.1196 -23.1002 -23.1002 -9.3454 -9.3454 -8.9808 -8.9808 -7.1080 -7.1080 -6.9342 -6.9342 -6.7710 -6.7710 -6.4525 -6.4525 -5.6285 -5.6285 -5.1790 -5.1790 1.4097 1.4097 1.8152 1.8152 2.3663 2.3663 2.9497 2.9497 k = 0.4506 0.3742-0.0000 ( 2958 PWs) bands (ev): -23.1192 -23.1192 -23.1002 -23.1002 -9.3407 -9.3407 -8.9848 -8.9848 -7.1046 -7.1046 -6.9326 -6.9326 -6.7766 -6.7766 -6.4592 -6.4592 -5.6205 -5.6205 -5.1836 -5.1836 1.3982 1.3982 1.8282 1.8282 2.3608 2.3608 2.9471 2.9471 k = 0.4444 0.3849-0.0000 ( 2960 PWs) bands (ev): -23.1188 -23.1188 -23.1004 -23.1004 -9.3355 -9.3355 -8.9892 -8.9892 -7.1007 -7.1007 -6.9307 -6.9307 -6.7829 -6.7829 -6.4668 -6.4668 -5.6118 -5.6118 -5.1888 -5.1888 1.3861 1.3861 1.8420 1.8420 2.3544 2.3544 2.9442 2.9442 k = 0.4383 0.3956-0.0000 ( 2958 PWs) bands (ev): -23.1183 -23.1183 -23.1005 -23.1005 -9.3297 -9.3297 -8.9942 -8.9942 -7.0964 -7.0964 -6.9288 -6.9288 -6.7896 -6.7896 -6.4748 -6.4748 -5.6023 -5.6023 -5.1946 -5.1946 1.3737 1.3737 1.8564 1.8564 2.3473 2.3473 2.9412 2.9412 k = 0.4321 0.4063-0.0000 ( 2962 PWs) bands (ev): -23.1178 -23.1178 -23.1006 -23.1006 -9.3233 -9.3233 -8.9997 -8.9997 -7.0918 -7.0918 -6.9268 -6.9268 -6.7971 -6.7971 -6.4831 -6.4831 -5.5920 -5.5920 -5.2010 -5.2010 1.3611 1.3611 1.8712 1.8712 2.3394 2.3394 2.9381 2.9381 k = 0.4259 0.4170-0.0000 ( 2958 PWs) bands (ev): -23.1173 -23.1173 -23.1008 -23.1008 -9.3163 -9.3163 -9.0057 -9.0057 -7.0867 -7.0867 -6.9247 -6.9247 -6.8049 -6.8049 -6.4916 -6.4916 -5.5812 -5.5812 -5.2080 -5.2080 1.3487 1.3487 1.8865 1.8865 2.3307 2.3307 2.9350 2.9350 k = 0.4198 0.4277-0.0000 ( 2962 PWs) bands (ev): -23.1167 -23.1167 -23.1010 -23.1010 -9.3088 -9.3088 -9.0122 -9.0122 -7.0813 -7.0813 -6.9227 -6.9227 -6.8131 -6.8131 -6.5002 -6.5002 -5.5698 -5.5698 -5.2155 -5.2155 1.3363 1.3363 1.9021 1.9021 2.3212 2.3212 2.9318 2.9318 k = 0.4136 0.4384-0.0000 ( 2958 PWs) bands (ev): -23.1161 -23.1161 -23.1012 -23.1012 -9.3008 -9.3008 -9.0192 -9.0192 -7.0756 -7.0756 -6.9207 -6.9207 -6.8217 -6.8217 -6.5087 -6.5087 -5.5578 -5.5578 -5.2236 -5.2236 1.3243 1.3243 1.9180 1.9180 2.3109 2.3109 2.9289 2.9289 k = 0.4074 0.4491-0.0000 ( 2954 PWs) bands (ev): -23.1155 -23.1155 -23.1014 -23.1014 -9.2923 -9.2923 -9.0268 -9.0268 -7.0696 -7.0696 -6.9187 -6.9187 -6.8305 -6.8305 -6.5172 -6.5172 -5.5455 -5.5455 -5.2323 -5.2323 1.3127 1.3127 1.9340 1.9340 2.3000 2.3000 2.9262 2.9262 k = 0.4012 0.4597-0.0000 ( 2954 PWs) bands (ev): -23.1149 -23.1149 -23.1017 -23.1017 -9.2832 -9.2832 -9.0348 -9.0348 -7.0633 -7.0633 -6.9168 -6.9168 -6.8395 -6.8395 -6.5254 -6.5254 -5.5327 -5.5327 -5.2415 -5.2415 1.3016 1.3016 1.9502 1.9502 2.2884 2.2884 2.9236 2.9236 k = 0.3951 0.4704-0.0000 ( 2950 PWs) bands (ev): -23.1142 -23.1142 -23.1020 -23.1020 -9.2737 -9.2737 -9.0434 -9.0434 -7.0568 -7.0568 -6.9151 -6.9151 -6.8486 -6.8486 -6.5333 -6.5333 -5.5196 -5.5196 -5.2513 -5.2513 1.2911 1.2911 1.9665 1.9665 2.2760 2.2760 2.9212 2.9212 k = 0.3889 0.4811-0.0000 ( 2950 PWs) bands (ev): -23.1135 -23.1135 -23.1023 -23.1023 -9.2636 -9.2636 -9.0525 -9.0525 -7.0502 -7.0502 -6.9137 -6.9137 -6.8577 -6.8577 -6.5407 -6.5407 -5.5062 -5.5062 -5.2616 -5.2616 1.2812 1.2812 1.9828 1.9828 2.2630 2.2630 2.9189 2.9189 k = 0.3827 0.4918-0.0000 ( 2950 PWs) bands (ev): -23.1128 -23.1128 -23.1026 -23.1026 -9.2532 -9.2532 -9.0620 -9.0620 -7.0434 -7.0434 -6.9125 -6.9125 -6.8666 -6.8666 -6.5475 -6.5475 -5.4925 -5.4925 -5.2725 -5.2725 1.2721 1.2721 1.9991 1.9991 2.2494 2.2494 2.9169 2.9169 k = 0.3765 0.5025-0.0000 ( 2954 PWs) bands (ev): -23.1121 -23.1121 -23.1030 -23.1030 -9.2423 -9.2423 -9.0721 -9.0721 -7.0367 -7.0367 -6.9116 -6.9116 -6.8753 -6.8753 -6.5537 -6.5537 -5.4786 -5.4786 -5.2838 -5.2838 1.2639 1.2639 2.0153 2.0153 2.2354 2.2354 2.9151 2.9151 k = 0.3704 0.5132-0.0000 ( 2954 PWs) bands (ev): -23.1113 -23.1113 -23.1035 -23.1035 -9.2310 -9.2310 -9.0827 -9.0827 -7.0301 -7.0301 -6.9110 -6.9110 -6.8835 -6.8835 -6.5592 -6.5592 -5.4645 -5.4645 -5.2957 -5.2957 1.2566 1.2566 2.0316 2.0316 2.2209 2.2209 2.9136 2.9136 k = 0.3642 0.5239-0.0000 ( 2958 PWs) bands (ev): -23.1106 -23.1106 -23.1039 -23.1039 -9.2193 -9.2193 -9.0937 -9.0937 -7.0238 -7.0238 -6.9110 -6.9110 -6.8909 -6.8909 -6.5639 -6.5639 -5.4502 -5.4502 -5.3081 -5.3081 1.2502 1.2502 2.0478 2.0478 2.2060 2.2060 2.9124 2.9124 k = 0.3580 0.5346-0.0000 ( 2956 PWs) bands (ev): -23.1098 -23.1098 -23.1045 -23.1045 -9.2072 -9.2072 -9.1052 -9.1052 -7.0180 -7.0180 -6.9116 -6.9116 -6.8971 -6.8971 -6.5677 -6.5677 -5.4357 -5.4357 -5.3209 -5.3209 1.2449 1.2449 2.0639 2.0639 2.1908 2.1908 2.9115 2.9115 k = 0.3519 0.5453-0.0000 ( 2956 PWs) bands (ev): -23.1091 -23.1091 -23.1050 -23.1050 -9.1948 -9.1948 -9.1171 -9.1171 -7.0130 -7.0130 -6.9129 -6.9129 -6.9016 -6.9016 -6.5707 -6.5707 -5.4211 -5.4211 -5.3342 -5.3342 1.2407 1.2407 2.0798 2.0798 2.1755 2.1755 2.9108 2.9108 k = 0.3457 0.5560-0.0000 ( 2958 PWs) bands (ev): -23.1084 -23.1084 -23.1056 -23.1056 -9.1820 -9.1820 -9.1295 -9.1295 -7.0091 -7.0091 -6.9148 -6.9148 -6.9043 -6.9043 -6.5729 -6.5729 -5.4065 -5.4065 -5.3480 -5.3480 1.2376 1.2376 2.0955 2.0955 2.1601 2.1601 2.9103 2.9103 k = 0.3395 0.5667-0.0000 ( 2962 PWs) bands (ev): -23.1077 -23.1077 -23.1062 -23.1062 -9.1690 -9.1690 -9.1424 -9.1424 -7.0066 -7.0066 -6.9163 -6.9163 -6.9058 -6.9058 -6.5742 -6.5742 -5.3917 -5.3917 -5.3622 -5.3622 1.2357 1.2357 2.1106 2.1106 2.1451 2.1451 2.9099 2.9099 k = 0.3333 0.5774-0.0000 ( 2958 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1556 -9.1556 -9.1556 -9.1556 -7.0058 -7.0058 -6.9168 -6.9168 -6.9063 -6.9063 -6.5746 -6.5746 -5.3775 -5.3775 -5.3761 -5.3761 1.2351 1.2351 2.1208 2.1208 2.1350 2.1350 2.9098 2.9098 k = 0.3333 0.5774-0.0000 ( 2958 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1556 -9.1556 -9.1556 -9.1556 -7.0058 -7.0058 -6.9168 -6.9168 -6.9063 -6.9063 -6.5746 -6.5746 -5.3775 -5.3775 -5.3761 -5.3761 1.2351 1.2351 2.1208 2.1208 2.1350 2.1350 2.9098 2.9098 k = 0.3270 0.5665-0.0000 ( 2960 PWs) bands (ev): -23.1077 -23.1077 -23.1062 -23.1062 -9.1696 -9.1696 -9.1418 -9.1418 -7.0066 -7.0066 -6.9165 -6.9165 -6.9056 -6.9056 -6.5742 -6.5742 -5.3922 -5.3922 -5.3616 -5.3616 1.2358 1.2358 2.1106 2.1106 2.1452 2.1452 2.9099 2.9099 k = 0.3208 0.5556-0.0000 ( 2948 PWs) bands (ev): -23.1085 -23.1085 -23.1055 -23.1055 -9.1839 -9.1839 -9.1277 -9.1277 -7.0088 -7.0088 -6.9163 -6.9163 -6.9029 -6.9029 -6.5730 -6.5730 -5.4080 -5.4080 -5.3464 -5.3464 1.2378 1.2378 2.0956 2.0956 2.1604 2.1604 2.9104 2.9104 k = 0.3145 0.5447-0.0000 ( 2948 PWs) bands (ev): -23.1093 -23.1093 -23.1048 -23.1048 -9.1986 -9.1986 -9.1134 -9.1134 -7.0120 -7.0120 -6.9165 -6.9165 -6.8981 -6.8981 -6.5710 -6.5710 -5.4241 -5.4241 -5.3312 -5.3312 1.2413 1.2413 2.0804 2.0804 2.1757 2.1757 2.9107 2.9107 k = 0.3082 0.5338-0.0000 ( 2952 PWs) bands (ev): -23.1102 -23.1102 -23.1042 -23.1042 -9.2137 -9.2137 -9.0989 -9.0989 -7.0159 -7.0159 -6.9171 -6.9171 -6.8916 -6.8916 -6.5683 -6.5683 -5.4407 -5.4407 -5.3160 -5.3160 1.2461 1.2461 2.0654 2.0654 2.1909 2.1909 2.9111 2.9111 k = 0.3019 0.5229-0.0000 ( 2948 PWs) bands (ev): -23.1112 -23.1112 -23.1035 -23.1035 -9.2292 -9.2292 -9.0843 -9.0843 -7.0199 -7.0199 -6.9178 -6.9178 -6.8840 -6.8840 -6.5650 -6.5650 -5.4576 -5.4576 -5.3008 -5.3008 1.2524 1.2524 2.0507 2.0507 2.2059 2.2059 2.9117 2.9117 k = 0.2956 0.5120-0.0000 ( 2952 PWs) bands (ev): -23.1122 -23.1122 -23.1029 -23.1029 -9.2449 -9.2449 -9.0695 -9.0695 -7.0239 -7.0239 -6.9184 -6.9184 -6.8758 -6.8758 -6.5613 -6.5613 -5.4749 -5.4749 -5.2856 -5.2856 1.2601 1.2601 2.0366 2.0366 2.2208 2.2208 2.9123 2.9123 k = 0.2893 0.5011-0.0000 ( 2950 PWs) bands (ev): -23.1132 -23.1132 -23.1024 -23.1024 -9.2610 -9.2610 -9.0546 -9.0546 -7.0277 -7.0277 -6.9187 -6.9187 -6.8669 -6.8669 -6.5570 -6.5570 -5.4925 -5.4925 -5.2704 -5.2704 1.2693 1.2693 2.0229 2.0229 2.2355 2.2355 2.9129 2.9129 k = 0.2830 0.4902-0.0000 ( 2946 PWs) bands (ev): -23.1143 -23.1143 -23.1018 -23.1018 -9.2774 -9.2774 -9.0397 -9.0397 -7.0310 -7.0310 -6.9187 -6.9187 -6.8577 -6.8577 -6.5522 -6.5522 -5.5104 -5.5104 -5.2553 -5.2553 1.2799 1.2799 2.0099 2.0099 2.2500 2.2500 2.9136 2.9136 k = 0.2767 0.4793-0.0000 ( 2938 PWs) bands (ev): -23.1155 -23.1155 -23.1013 -23.1013 -9.2940 -9.2940 -9.0246 -9.0246 -7.0339 -7.0339 -6.9184 -6.9184 -6.8481 -6.8481 -6.5471 -6.5471 -5.5287 -5.5287 -5.2402 -5.2402 1.2920 1.2920 1.9976 1.9976 2.2643 2.2643 2.9142 2.9142 k = 0.2704 0.4684-0.0000 ( 2938 PWs) bands (ev): -23.1167 -23.1167 -23.1009 -23.1009 -9.3108 -9.3108 -9.0096 -9.0096 -7.0362 -7.0362 -6.9177 -6.9177 -6.8385 -6.8385 -6.5417 -6.5417 -5.5472 -5.5472 -5.2252 -5.2252 1.3055 1.3055 1.9860 1.9860 2.2784 2.2784 2.9147 2.9147 k = 0.2642 0.4575-0.0000 ( 2934 PWs) bands (ev): -23.1180 -23.1180 -23.1004 -23.1004 -9.3279 -9.3279 -8.9946 -8.9946 -7.0378 -7.0378 -6.9164 -6.9164 -6.8287 -6.8287 -6.5361 -6.5361 -5.5660 -5.5660 -5.2102 -5.2102 1.3205 1.3205 1.9752 1.9752 2.2922 2.2922 2.9153 2.9153 k = 0.2579 0.4466-0.0000 ( 2942 PWs) bands (ev): -23.1193 -23.1193 -23.1001 -23.1001 -9.3451 -9.3451 -8.9796 -8.9796 -7.0387 -7.0387 -6.9147 -6.9147 -6.8190 -6.8190 -6.5304 -6.5304 -5.5850 -5.5850 -5.1955 -5.1955 1.3367 1.3367 1.9652 1.9652 2.3057 2.3057 2.9156 2.9156 k = 0.2516 0.4357-0.0000 ( 2942 PWs) bands (ev): -23.1206 -23.1206 -23.0997 -23.0997 -9.3625 -9.3625 -8.9646 -8.9646 -7.0388 -7.0388 -6.9123 -6.9123 -6.8092 -6.8092 -6.5245 -6.5245 -5.6043 -5.6043 -5.1808 -5.1808 1.3543 1.3543 1.9561 1.9561 2.3190 2.3190 2.9159 2.9159 k = 0.2453 0.4248-0.0000 ( 2946 PWs) bands (ev): -23.1220 -23.1220 -23.0994 -23.0994 -9.3800 -9.3800 -8.9497 -8.9497 -7.0382 -7.0382 -6.9094 -6.9094 -6.7994 -6.7994 -6.5185 -6.5185 -5.6238 -5.6238 -5.1662 -5.1662 1.3732 1.3732 1.9479 1.9479 2.3321 2.3321 2.9160 2.9160 k = 0.2390 0.4139-0.0000 ( 2944 PWs) bands (ev): -23.1235 -23.1235 -23.0992 -23.0992 -9.3975 -9.3975 -8.9350 -8.9350 -7.0367 -7.0367 -6.9059 -6.9059 -6.7897 -6.7897 -6.5124 -6.5124 -5.6436 -5.6436 -5.1517 -5.1517 1.3934 1.3934 1.9407 1.9407 2.3450 2.3450 2.9160 2.9160 k = 0.2327 0.4031-0.0000 ( 2950 PWs) bands (ev): -23.1249 -23.1249 -23.0990 -23.0990 -9.4152 -9.4152 -8.9203 -8.9203 -7.0344 -7.0344 -6.9018 -6.9018 -6.7801 -6.7801 -6.5064 -6.5064 -5.6635 -5.6635 -5.1374 -5.1374 1.4148 1.4148 1.9345 1.9345 2.3577 2.3577 2.9159 2.9159 k = 0.2264 0.3922-0.0000 ( 2946 PWs) bands (ev): -23.1264 -23.1264 -23.0988 -23.0988 -9.4328 -9.4328 -8.9058 -8.9058 -7.0312 -7.0312 -6.8970 -6.8970 -6.7706 -6.7706 -6.5003 -6.5003 -5.6836 -5.6836 -5.1232 -5.1232 1.4374 1.4374 1.9292 1.9292 2.3703 2.3703 2.9155 2.9155 k = 0.2201 0.3813-0.0000 ( 2946 PWs) bands (ev): -23.1280 -23.1280 -23.0986 -23.0986 -9.4505 -9.4505 -8.8915 -8.8915 -7.0272 -7.0272 -6.8916 -6.8916 -6.7613 -6.7613 -6.4943 -6.4943 -5.7039 -5.7039 -5.1091 -5.1091 1.4611 1.4611 1.9250 1.9250 2.3827 2.3827 2.9149 2.9149 k = 0.2138 0.3704-0.0000 ( 2944 PWs) bands (ev): -23.1296 -23.1296 -23.0985 -23.0985 -9.4681 -9.4681 -8.8774 -8.8774 -7.0222 -7.0222 -6.8856 -6.8856 -6.7521 -6.7521 -6.4883 -6.4883 -5.7244 -5.7244 -5.0953 -5.0953 1.4857 1.4857 1.9218 1.9218 2.3949 2.3949 2.9142 2.9142 k = 0.2075 0.3595-0.0000 ( 2946 PWs) bands (ev): -23.1312 -23.1312 -23.0985 -23.0985 -9.4857 -9.4857 -8.8635 -8.8635 -7.0165 -7.0165 -6.8791 -6.8791 -6.7432 -6.7432 -6.4825 -6.4825 -5.7449 -5.7449 -5.0817 -5.0817 1.5112 1.5112 1.9196 1.9196 2.4070 2.4070 2.9133 2.9133 k = 0.2013 0.3486-0.0000 ( 2946 PWs) bands (ev): -23.1328 -23.1328 -23.0985 -23.0985 -9.5031 -9.5031 -8.8498 -8.8498 -7.0099 -7.0099 -6.8719 -6.8719 -6.7344 -6.7344 -6.4768 -6.4768 -5.7656 -5.7656 -5.0682 -5.0682 1.5375 1.5375 1.9183 1.9183 2.4191 2.4191 2.9121 2.9121 k = 0.1950 0.3377-0.0000 ( 2950 PWs) bands (ev): -23.1344 -23.1344 -23.0985 -23.0985 -9.5204 -9.5204 -8.8364 -8.8364 -7.0024 -7.0024 -6.8641 -6.8641 -6.7259 -6.7259 -6.4713 -6.4713 -5.7865 -5.7865 -5.0550 -5.0550 1.5645 1.5645 1.9180 1.9180 2.4311 2.4311 2.9106 2.9106 k = 0.1887 0.3268-0.0000 ( 2946 PWs) bands (ev): -23.1361 -23.1361 -23.0986 -23.0986 -9.5375 -9.5375 -8.8233 -8.8233 -6.9941 -6.9941 -6.8558 -6.8558 -6.7175 -6.7175 -6.4659 -6.4659 -5.8075 -5.8075 -5.0420 -5.0420 1.5922 1.5922 1.9189 1.9189 2.4432 2.4432 2.9089 2.9089 k = 0.1824 0.3159-0.0000 ( 2944 PWs) bands (ev): -23.1378 -23.1378 -23.0987 -23.0987 -9.5545 -9.5545 -8.8105 -8.8105 -6.9850 -6.9850 -6.8471 -6.8471 -6.7094 -6.7094 -6.4607 -6.4607 -5.8285 -5.8285 -5.0293 -5.0293 1.6203 1.6203 1.9206 1.9206 2.4553 2.4553 2.9069 2.9069 k = 0.1761 0.3050-0.0000 ( 2940 PWs) bands (ev): -23.1394 -23.1394 -23.0988 -23.0988 -9.5712 -9.5712 -8.7979 -8.7979 -6.9749 -6.9749 -6.8378 -6.8378 -6.7016 -6.7016 -6.4557 -6.4557 -5.8496 -5.8496 -5.0168 -5.0168 1.6488 1.6488 1.9233 1.9233 2.4674 2.4674 2.9047 2.9047 k = 0.1698 0.2941-0.0000 ( 2940 PWs) bands (ev): -23.1411 -23.1411 -23.0989 -23.0989 -9.5876 -9.5876 -8.7857 -8.7857 -6.9642 -6.9642 -6.8280 -6.8280 -6.6940 -6.6940 -6.4509 -6.4509 -5.8708 -5.8708 -5.0046 -5.0046 1.6774 1.6774 1.9268 1.9268 2.4796 2.4796 2.9022 2.9022 k = 0.1635 0.2832-0.0000 ( 2944 PWs) bands (ev): -23.1428 -23.1428 -23.0991 -23.0991 -9.6038 -9.6038 -8.7739 -8.7739 -6.9526 -6.9526 -6.8179 -6.8179 -6.6866 -6.6866 -6.4463 -6.4463 -5.8921 -5.8921 -4.9927 -4.9927 1.7061 1.7061 1.9312 1.9312 2.4919 2.4919 2.8993 2.8993 k = 0.1572 0.2723-0.0000 ( 2944 PWs) bands (ev): -23.1444 -23.1444 -23.0993 -23.0993 -9.6196 -9.6196 -8.7624 -8.7624 -6.9403 -6.9403 -6.8074 -6.8074 -6.6795 -6.6795 -6.4418 -6.4418 -5.9134 -5.9134 -4.9811 -4.9811 1.7347 1.7347 1.9364 1.9364 2.5045 2.5045 2.8962 2.8962 k = 0.1509 0.2614-0.0000 ( 2942 PWs) bands (ev): -23.1461 -23.1461 -23.0995 -23.0995 -9.6351 -9.6351 -8.7513 -8.7513 -6.9273 -6.9273 -6.7965 -6.7965 -6.6728 -6.6728 -6.4377 -6.4377 -5.9348 -5.9348 -4.9698 -4.9698 1.7631 1.7631 1.9424 1.9424 2.5173 2.5173 2.8929 2.8929 k = 0.1447 0.2505-0.0000 ( 2940 PWs) bands (ev): -23.1477 -23.1477 -23.0998 -23.0998 -9.6502 -9.6502 -8.7405 -8.7405 -6.9136 -6.9136 -6.7855 -6.7855 -6.6662 -6.6662 -6.4338 -6.4338 -5.9562 -5.9562 -4.9589 -4.9589 1.7911 1.7911 1.9492 1.9492 2.5304 2.5304 2.8893 2.8893 k = 0.1384 0.2397-0.0000 ( 2938 PWs) bands (ev): -23.1493 -23.1493 -23.1001 -23.1001 -9.6648 -9.6648 -8.7302 -8.7302 -6.8992 -6.8992 -6.7742 -6.7742 -6.6599 -6.6599 -6.4300 -6.4300 -5.9776 -5.9776 -4.9483 -4.9483 1.8186 1.8186 1.9566 1.9566 2.5437 2.5437 2.8855 2.8855 k = 0.1321 0.2288-0.0000 ( 2934 PWs) bands (ev): -23.1509 -23.1509 -23.1003 -23.1003 -9.6790 -9.6790 -8.7203 -8.7203 -6.8842 -6.8842 -6.7628 -6.7628 -6.6539 -6.6539 -6.4266 -6.4266 -5.9991 -5.9991 -4.9381 -4.9381 1.8454 1.8454 1.9647 1.9647 2.5574 2.5574 2.8814 2.8814 k = 0.1258 0.2179-0.0000 ( 2930 PWs) bands (ev): -23.1524 -23.1524 -23.1006 -23.1006 -9.6928 -9.6928 -8.7107 -8.7107 -6.8686 -6.8686 -6.7514 -6.7514 -6.6482 -6.6482 -6.4234 -6.4234 -6.0206 -6.0206 -4.9282 -4.9282 1.8713 1.8713 1.9734 1.9734 2.5715 2.5715 2.8772 2.8772 k = 0.1195 0.2070-0.0000 ( 2934 PWs) bands (ev): -23.1539 -23.1539 -23.1009 -23.1009 -9.7060 -9.7060 -8.7016 -8.7016 -6.8524 -6.8524 -6.7399 -6.7399 -6.6428 -6.6428 -6.4205 -6.4205 -6.0422 -6.0422 -4.9187 -4.9187 1.8962 1.8962 1.9824 1.9824 2.5858 2.5858 2.8728 2.8728 k = 0.1132 0.1961-0.0000 ( 2934 PWs) bands (ev): -23.1554 -23.1554 -23.1012 -23.1012 -9.7188 -9.7188 -8.6930 -8.6930 -6.8357 -6.8357 -6.7284 -6.7284 -6.6377 -6.6377 -6.4179 -6.4179 -6.0637 -6.0637 -4.9097 -4.9097 1.9201 1.9201 1.9919 1.9919 2.6005 2.6005 2.8682 2.8682 k = 0.1069 0.1852-0.0000 ( 2920 PWs) bands (ev): -23.1568 -23.1568 -23.1015 -23.1015 -9.7310 -9.7310 -8.6847 -8.6847 -6.8184 -6.8184 -6.7169 -6.7169 -6.6326 -6.6326 -6.4154 -6.4154 -6.0853 -6.0853 -4.9010 -4.9010 1.9427 1.9427 2.0018 2.0018 2.6156 2.6156 2.8635 2.8635 k = 0.1006 0.1743-0.0000 ( 2916 PWs) bands (ev): -23.1582 -23.1582 -23.1018 -23.1018 -9.7426 -9.7426 -8.6770 -8.6770 -6.8007 -6.8007 -6.7057 -6.7057 -6.6280 -6.6280 -6.4132 -6.4132 -6.1068 -6.1068 -4.8929 -4.8929 1.9639 1.9639 2.0119 2.0119 2.6309 2.6309 2.8586 2.8586 k = 0.0943 0.1634-0.0000 ( 2910 PWs) bands (ev): -23.1595 -23.1595 -23.1021 -23.1021 -9.7536 -9.7536 -8.6696 -8.6696 -6.7825 -6.7825 -6.6946 -6.6946 -6.6237 -6.6237 -6.4113 -6.4113 -6.1283 -6.1283 -4.8851 -4.8851 1.9838 1.9838 2.0222 2.0222 2.6463 2.6463 2.8536 2.8536 k = 0.0881 0.1525-0.0000 ( 2910 PWs) bands (ev): -23.1607 -23.1607 -23.1025 -23.1025 -9.7640 -9.7640 -8.6627 -8.6627 -6.7640 -6.7640 -6.6839 -6.6839 -6.6196 -6.6196 -6.4096 -6.4096 -6.1498 -6.1498 -4.8778 -4.8778 2.0021 2.0021 2.0328 2.0328 2.6617 2.6617 2.8487 2.8487 k = 0.0818 0.1416-0.0000 ( 2910 PWs) bands (ev): -23.1619 -23.1619 -23.1028 -23.1028 -9.7738 -9.7738 -8.6563 -8.6563 -6.7453 -6.7453 -6.6735 -6.6735 -6.6158 -6.6158 -6.4081 -6.4081 -6.1712 -6.1712 -4.8710 -4.8710 2.0189 2.0189 2.0432 2.0432 2.6770 2.6770 2.8436 2.8436 k = 0.0755 0.1307-0.0000 ( 2914 PWs) bands (ev): -23.1630 -23.1630 -23.1031 -23.1031 -9.7830 -9.7830 -8.6504 -8.6504 -6.7263 -6.7263 -6.6635 -6.6635 -6.6122 -6.6122 -6.4069 -6.4069 -6.1926 -6.1926 -4.8647 -4.8647 2.0340 2.0340 2.0536 2.0536 2.6922 2.6922 2.8386 2.8386 k = 0.0692 0.1198-0.0000 ( 2914 PWs) bands (ev): -23.1640 -23.1640 -23.1033 -23.1033 -9.7915 -9.7915 -8.6449 -8.6449 -6.7071 -6.7071 -6.6541 -6.6541 -6.6089 -6.6089 -6.4058 -6.4058 -6.2140 -6.2140 -4.8588 -4.8588 2.0475 2.0475 2.0640 2.0640 2.7070 2.7070 2.8338 2.8338 k = 0.0629 0.1089-0.0000 ( 2922 PWs) bands (ev): -23.1650 -23.1650 -23.1036 -23.1036 -9.7992 -9.7992 -8.6399 -8.6399 -6.6879 -6.6879 -6.6453 -6.6453 -6.6057 -6.6057 -6.4050 -6.4050 -6.2352 -6.2352 -4.8534 -4.8534 2.0594 2.0594 2.0741 2.0741 2.7212 2.7212 2.8291 2.8291 k = 0.0566 0.0980-0.0000 ( 2926 PWs) bands (ev): -23.1659 -23.1659 -23.1039 -23.1039 -9.8063 -9.8063 -8.6353 -8.6353 -6.6687 -6.6687 -6.6370 -6.6370 -6.6026 -6.6026 -6.4044 -6.4044 -6.2563 -6.2563 -4.8485 -4.8485 2.0699 2.0699 2.0838 2.0838 2.7346 2.7346 2.8247 2.8247 k = 0.0503 0.0871-0.0000 ( 2920 PWs) bands (ev): -23.1667 -23.1667 -23.1041 -23.1041 -9.8127 -9.8127 -8.6312 -8.6312 -6.6498 -6.6498 -6.6293 -6.6293 -6.5995 -6.5995 -6.4039 -6.4039 -6.2772 -6.2772 -4.8441 -4.8441 2.0792 2.0792 2.0929 2.0929 2.7473 2.7473 2.8206 2.8206 k = 0.0440 0.0763-0.0000 ( 2924 PWs) bands (ev): -23.1673 -23.1673 -23.1043 -23.1043 -9.8184 -9.8184 -8.6276 -8.6276 -6.6322 -6.6322 -6.6220 -6.6220 -6.5959 -6.5959 -6.4036 -6.4036 -6.2979 -6.2979 -4.8402 -4.8402 2.0873 2.0873 2.1011 2.1011 2.7588 2.7588 2.8169 2.8169 k = 0.0377 0.0654-0.0000 ( 2927 PWs) bands (ev): -23.1680 -23.1680 -23.1044 -23.1044 -9.8233 -9.8233 -8.6245 -8.6245 -6.6198 -6.6198 -6.6123 -6.6123 -6.5906 -6.5906 -6.4034 -6.4034 -6.3181 -6.3181 -4.8368 -4.8368 2.0943 2.0943 2.1083 2.1083 2.7690 2.7690 2.8137 2.8137 k = 0.0314 0.0545-0.0000 ( 2923 PWs) bands (ev): -23.1685 -23.1685 -23.1046 -23.1046 -9.8275 -9.8275 -8.6219 -8.6219 -6.6137 -6.6137 -6.6024 -6.6024 -6.5807 -6.5807 -6.4034 -6.4034 -6.3376 -6.3376 -4.8339 -4.8339 2.1003 2.1003 2.1145 2.1145 2.7777 2.7777 2.8111 2.8111 k = 0.0252 0.0436-0.0000 ( 2919 PWs) bands (ev): -23.1689 -23.1689 -23.1047 -23.1047 -9.8309 -9.8309 -8.6197 -8.6197 -6.6097 -6.6097 -6.5973 -6.5973 -6.5661 -6.5661 -6.4035 -6.4035 -6.3561 -6.3561 -4.8315 -4.8315 2.1053 2.1053 2.1196 2.1196 2.7845 2.7845 2.8094 2.8094 k = 0.0189 0.0327-0.0000 ( 2915 PWs) bands (ev): -23.1693 -23.1693 -23.1048 -23.1048 -9.8336 -9.8336 -8.6180 -8.6180 -6.6068 -6.6068 -6.5943 -6.5943 -6.5506 -6.5506 -6.4039 -6.4039 -6.3729 -6.3729 -4.8297 -4.8297 2.1091 2.1091 2.1236 2.1236 2.7893 2.7893 2.8087 2.8087 k = 0.0126 0.0218-0.0000 ( 2919 PWs) bands (ev): -23.1695 -23.1695 -23.1049 -23.1049 -9.8355 -9.8355 -8.6168 -8.6168 -6.6048 -6.6048 -6.5924 -6.5924 -6.5368 -6.5368 -6.4050 -6.4050 -6.3865 -6.3865 -4.8284 -4.8284 2.1119 2.1119 2.1265 2.1265 2.7920 2.7920 2.8089 2.8089 k = 0.0063 0.0109-0.0000 ( 2915 PWs) bands (ev): -23.1697 -23.1697 -23.1049 -23.1049 -9.8367 -9.8367 -8.6161 -8.6161 -6.6036 -6.6036 -6.5912 -6.5912 -6.5269 -6.5269 -6.4074 -6.4074 -6.3944 -6.3944 -4.8276 -4.8276 2.1135 2.1135 2.1282 2.1282 2.7932 2.7932 2.8095 2.8095 k = 0.0000 0.0000 0.0000 ( 2923 PWs) bands (ev): -23.1697 -23.1697 -23.1050 -23.1050 -9.8370 -9.8370 -8.6159 -8.6159 -6.6032 -6.6032 -6.5908 -6.5908 -6.5232 -6.5232 -6.4092 -6.4092 -6.3965 -6.3965 -4.8275 -4.8275 2.1141 2.1141 2.1288 2.1288 2.7935 2.7935 2.8098 2.8098 k = 0.0000 0.0000 0.0000 ( 2923 PWs) bands (ev): -23.1697 -23.1697 -23.1050 -23.1050 -9.8370 -9.8370 -8.6159 -8.6159 -6.6032 -6.6032 -6.5908 -6.5908 -6.5232 -6.5232 -6.4092 -6.4092 -6.3965 -6.3965 -4.8275 -4.8275 2.1141 2.1141 2.1288 2.1288 2.7935 2.7935 2.8098 2.8098 k = 0.0000 0.0000 0.0122 ( 2911 PWs) bands (ev): -23.1696 -23.1696 -23.1050 -23.1050 -9.8362 -9.8362 -8.6180 -8.6180 -6.6030 -6.6030 -6.5906 -6.5906 -6.5206 -6.5206 -6.4094 -6.4094 -6.3967 -6.3967 -4.8286 -4.8286 2.1147 2.1147 2.1294 2.1294 2.7928 2.7928 2.8091 2.8091 k = 0.0000 0.0000 0.0244 ( 2911 PWs) bands (ev): -23.1694 -23.1694 -23.1052 -23.1052 -9.8337 -9.8337 -8.6242 -8.6242 -6.6026 -6.6026 -6.5902 -6.5902 -6.5130 -6.5130 -6.4100 -6.4100 -6.3973 -6.3973 -4.8326 -4.8326 2.1166 2.1166 2.1313 2.1313 2.7906 2.7906 2.8069 2.8069 k = 0.0000 0.0000 0.0366 ( 2924 PWs) bands (ev): -23.1691 -23.1691 -23.1055 -23.1055 -9.8296 -9.8296 -8.6345 -8.6345 -6.6017 -6.6017 -6.5893 -6.5893 -6.5004 -6.5004 -6.4110 -6.4110 -6.3983 -6.3983 -4.8391 -4.8391 2.1197 2.1197 2.1344 2.1344 2.7870 2.7870 2.8032 2.8032 k = 0.0000 0.0000 0.0489 ( 2924 PWs) bands (ev): -23.1687 -23.1687 -23.1060 -23.1060 -9.8239 -9.8239 -8.6487 -8.6487 -6.6004 -6.6004 -6.5881 -6.5881 -6.4831 -6.4831 -6.4124 -6.4124 -6.3997 -6.3997 -4.8482 -4.8482 2.1240 2.1240 2.1387 2.1387 2.7819 2.7819 2.7982 2.7982 k = 0.0000 0.0000 0.0611 ( 2924 PWs) bands (ev): -23.1681 -23.1681 -23.1066 -23.1066 -9.8165 -9.8165 -8.6665 -8.6665 -6.5988 -6.5988 -6.5864 -6.5864 -6.4612 -6.4612 -6.4141 -6.4141 -6.4014 -6.4014 -4.8599 -4.8599 2.1296 2.1296 2.1443 2.1443 2.7755 2.7755 2.7917 2.7917 k = 0.0000 0.0000 0.0733 ( 2924 PWs) bands (ev): -23.1674 -23.1674 -23.1073 -23.1073 -9.8074 -9.8074 -8.6877 -8.6877 -6.5968 -6.5968 -6.5844 -6.5844 -6.4351 -6.4351 -6.4163 -6.4163 -6.4036 -6.4036 -4.8741 -4.8741 2.1363 2.1363 2.1510 2.1510 2.7677 2.7677 2.7839 2.7839 k = 0.0000 0.0000 0.0855 ( 2930 PWs) bands (ev): -23.1667 -23.1667 -23.1081 -23.1081 -9.7968 -9.7968 -8.7120 -8.7120 -6.5945 -6.5945 -6.5821 -6.5821 -6.4188 -6.4188 -6.4061 -6.4061 -6.4052 -6.4052 -4.8909 -4.8909 2.1441 2.1441 2.1589 2.1589 2.7585 2.7585 2.7747 2.7747 k = 0.0000 0.0000 0.0977 ( 2930 PWs) bands (ev): -23.1658 -23.1658 -23.1090 -23.1090 -9.7845 -9.7845 -8.7390 -8.7390 -6.5918 -6.5918 -6.5794 -6.5794 -6.4217 -6.4217 -6.4090 -6.4090 -6.3716 -6.3716 -4.9101 -4.9101 2.1532 2.1532 2.1680 2.1680 2.7481 2.7481 2.7642 2.7642 k = 0.0000 0.0000 0.1099 ( 2936 PWs) bands (ev): -23.1647 -23.1647 -23.1101 -23.1101 -9.7707 -9.7707 -8.7685 -8.7685 -6.5888 -6.5888 -6.5764 -6.5764 -6.4249 -6.4249 -6.4122 -6.4122 -6.3348 -6.3348 -4.9317 -4.9317 2.1634 2.1634 2.1782 2.1782 2.7364 2.7364 2.7526 2.7526 k = 0.0000 0.0000 0.1221 ( 2930 PWs) bands (ev): -23.1636 -23.1636 -23.1112 -23.1112 -9.7552 -9.7552 -8.8000 -8.8000 -6.5855 -6.5855 -6.5731 -6.5731 -6.4284 -6.4284 -6.4158 -6.4158 -6.2951 -6.2951 -4.9556 -4.9556 2.1747 2.1747 2.1895 2.1895 2.7236 2.7236 2.7397 2.7397 k = 0.0000 0.0000 0.1344 ( 2930 PWs) bands (ev): -23.1624 -23.1624 -23.1125 -23.1125 -9.7383 -9.7383 -8.8333 -8.8333 -6.5819 -6.5819 -6.5694 -6.5694 -6.4323 -6.4323 -6.4196 -6.4196 -6.2529 -6.2529 -4.9819 -4.9819 2.1870 2.1870 2.2018 2.2018 2.7097 2.7097 2.7257 2.7257 k = 0.0000 0.0000 0.1466 ( 2930 PWs) bands (ev): -23.1610 -23.1610 -23.1138 -23.1138 -9.7198 -9.7198 -8.8681 -8.8681 -6.5780 -6.5780 -6.5655 -6.5655 -6.4364 -6.4364 -6.4238 -6.4238 -6.2084 -6.2084 -5.0104 -5.0104 2.2003 2.2003 2.2152 2.2152 2.6947 2.6947 2.7107 2.7107 k = 0.0000 0.0000 0.1588 ( 2930 PWs) bands (ev): -23.1596 -23.1596 -23.1152 -23.1152 -9.6998 -9.6998 -8.9042 -8.9042 -6.5738 -6.5738 -6.5613 -6.5613 -6.4409 -6.4409 -6.4282 -6.4282 -6.1620 -6.1620 -5.0411 -5.0411 2.2146 2.2146 2.2295 2.2295 2.6788 2.6788 2.6947 2.6947 k = 0.0000 0.0000 0.1710 ( 2924 PWs) bands (ev): -23.1581 -23.1581 -23.1168 -23.1168 -9.6783 -9.6783 -8.9412 -8.9412 -6.5693 -6.5693 -6.5569 -6.5569 -6.4455 -6.4455 -6.4328 -6.4328 -6.1140 -6.1140 -5.0740 -5.0740 2.2298 2.2298 2.2447 2.2447 2.6619 2.6619 2.6778 2.6778 k = 0.0000 0.0000 0.1832 ( 2924 PWs) bands (ev): -23.1565 -23.1565 -23.1184 -23.1184 -9.6554 -9.6554 -8.9789 -8.9789 -6.5646 -6.5646 -6.5522 -6.5522 -6.4504 -6.4504 -6.4378 -6.4378 -6.0647 -6.0647 -5.1089 -5.1089 2.2459 2.2459 2.2608 2.2608 2.6442 2.6442 2.6601 2.6601 k = 0.0000 0.0000 0.1954 ( 2924 PWs) bands (ev): -23.1548 -23.1548 -23.1201 -23.1201 -9.6311 -9.6311 -9.0171 -9.0171 -6.5597 -6.5597 -6.5472 -6.5472 -6.4556 -6.4556 -6.4429 -6.4429 -6.0144 -6.0144 -5.1457 -5.1457 2.2628 2.2628 2.2778 2.2778 2.6258 2.6258 2.6416 2.6416 k = 0.0000 0.0000 0.2076 ( 2924 PWs) bands (ev): -23.1531 -23.1531 -23.1219 -23.1219 -9.6055 -9.6055 -9.0557 -9.0557 -6.5545 -6.5545 -6.5421 -6.5421 -6.4609 -6.4609 -6.4483 -6.4483 -5.9632 -5.9632 -5.1844 -5.1844 2.2804 2.2804 2.2954 2.2954 2.6067 2.6067 2.6225 2.6225 k = 0.0000 0.0000 0.2198 ( 2918 PWs) bands (ev): -23.1512 -23.1512 -23.1237 -23.1237 -9.5784 -9.5784 -9.0943 -9.0943 -6.5490 -6.5490 -6.5366 -6.5366 -6.4665 -6.4665 -6.4539 -6.4539 -5.9114 -5.9114 -5.2249 -5.2249 2.2987 2.2987 2.3138 2.3138 2.5871 2.5871 2.6028 2.6028 k = 0.0000 0.0000 0.2321 ( 2930 PWs) bands (ev): -23.1494 -23.1494 -23.1255 -23.1255 -9.5502 -9.5502 -9.1330 -9.1330 -6.5435 -6.5435 -6.5310 -6.5310 -6.4722 -6.4722 -6.4596 -6.4596 -5.8594 -5.8594 -5.2670 -5.2670 2.3175 2.3175 2.3326 2.3326 2.5669 2.5669 2.5826 2.5826 k = 0.0000 0.0000 0.2443 ( 2924 PWs) bands (ev): -23.1475 -23.1475 -23.1275 -23.1275 -9.5206 -9.5206 -9.1714 -9.1714 -6.5379 -6.5379 -6.5254 -6.5254 -6.4780 -6.4780 -6.4654 -6.4654 -5.8071 -5.8071 -5.3107 -5.3107 2.3370 2.3370 2.3522 2.3522 2.5464 2.5464 2.5620 2.5620 k = 0.0000 0.0000 0.2565 ( 2924 PWs) bands (ev): -23.1456 -23.1456 -23.1294 -23.1294 -9.4899 -9.4899 -9.2095 -9.2095 -6.5321 -6.5321 -6.5196 -6.5196 -6.4839 -6.4839 -6.4713 -6.4713 -5.7547 -5.7547 -5.3559 -5.3559 2.3570 2.3570 2.3722 2.3722 2.5255 2.5255 2.5411 2.5411 k = 0.0000 0.0000 0.2687 ( 2924 PWs) bands (ev): -23.1436 -23.1436 -23.1314 -23.1314 -9.4581 -9.4581 -9.2472 -9.2472 -6.5262 -6.5262 -6.5137 -6.5137 -6.4899 -6.4899 -6.4773 -6.4773 -5.7026 -5.7026 -5.4024 -5.4024 2.3774 2.3774 2.3926 2.3926 2.5044 2.5044 2.5200 2.5200 k = 0.0000 0.0000 0.2809 ( 2930 PWs) bands (ev): -23.1416 -23.1416 -23.1335 -23.1335 -9.4252 -9.4252 -9.2843 -9.2843 -6.5203 -6.5203 -6.5077 -6.5077 -6.4959 -6.4959 -6.4834 -6.4834 -5.6507 -5.6507 -5.4502 -5.4502 2.3982 2.3982 2.4135 2.4135 2.4830 2.4830 2.4985 2.4985 k = 0.0000 0.0000 0.2931 ( 2942 PWs) bands (ev): -23.1396 -23.1396 -23.1355 -23.1355 -9.3913 -9.3913 -9.3208 -9.3208 -6.5142 -6.5142 -6.5021 -6.5021 -6.5017 -6.5017 -6.4895 -6.4895 -5.5995 -5.5995 -5.4991 -5.4991 2.4192 2.4192 2.4345 2.4345 2.4617 2.4617 2.4771 2.4771 k = 0.0000 0.0000 0.3053 ( 2942 PWs) bands (ev): -23.1375 -23.1375 -23.1375 -23.1375 -9.3564 -9.3564 -9.3564 -9.3564 -6.5081 -6.5081 -6.5081 -6.5081 -6.4956 -6.4956 -6.4956 -6.4956 -5.5489 -5.5489 -5.5489 -5.5489 2.4404 2.4404 2.4404 2.4404 2.4558 2.4558 2.4558 2.4558 k = 0.0000 0.0000 0.3053 ( 2942 PWs) bands (ev): -23.1375 -23.1375 -23.1375 -23.1375 -9.3564 -9.3564 -9.3564 -9.3564 -6.5081 -6.5081 -6.5081 -6.5081 -6.4956 -6.4956 -6.4956 -6.4956 -5.5489 -5.5489 -5.5489 -5.5489 2.4404 2.4404 2.4404 2.4404 2.4558 2.4558 2.4558 2.4558 k = 0.0109 0.0063 0.3053 ( 2942 PWs) bands (ev): -23.1375 -23.1375 -23.1375 -23.1375 -9.3563 -9.3563 -9.3563 -9.3563 -6.5084 -6.5084 -6.5084 -6.5084 -6.4959 -6.4959 -6.4959 -6.4959 -5.5488 -5.5488 -5.5488 -5.5488 2.4400 2.4400 2.4400 2.4400 2.4554 2.4554 2.4554 2.4554 k = 0.0217 0.0126 0.3053 ( 2940 PWs) bands (ev): -23.1374 -23.1374 -23.1374 -23.1374 -9.3558 -9.3558 -9.3558 -9.3558 -6.5093 -6.5093 -6.5093 -6.5093 -6.4967 -6.4967 -6.4967 -6.4967 -5.5487 -5.5487 -5.5487 -5.5487 2.4388 2.4388 2.4388 2.4388 2.4543 2.4543 2.4543 2.4543 k = 0.0326 0.0188 0.3053 ( 2940 PWs) bands (ev): -23.1373 -23.1373 -23.1373 -23.1373 -9.3550 -9.3550 -9.3550 -9.3550 -6.5109 -6.5109 -6.5109 -6.5109 -6.4980 -6.4980 -6.4980 -6.4980 -5.5486 -5.5486 -5.5486 -5.5486 2.4367 2.4367 2.4367 2.4367 2.4527 2.4527 2.4527 2.4527 k = 0.0435 0.0251 0.3053 ( 2932 PWs) bands (ev): -23.1370 -23.1370 -23.1370 -23.1370 -9.3539 -9.3539 -9.3539 -9.3539 -6.5133 -6.5133 -6.5133 -6.5133 -6.4996 -6.4996 -6.4996 -6.4996 -5.5483 -5.5483 -5.5483 -5.5483 2.4335 2.4335 2.4335 2.4335 2.4507 2.4507 2.4507 2.4507 k = 0.0543 0.0314 0.3053 ( 2936 PWs) bands (ev): -23.1367 -23.1367 -23.1367 -23.1367 -9.3525 -9.3525 -9.3525 -9.3525 -6.5167 -6.5167 -6.5167 -6.5167 -6.5014 -6.5014 -6.5014 -6.5014 -5.5480 -5.5480 -5.5480 -5.5480 2.4290 2.4290 2.4290 2.4290 2.4486 2.4486 2.4486 2.4486 k = 0.0652 0.0377 0.3053 ( 2932 PWs) bands (ev): -23.1364 -23.1364 -23.1364 -23.1364 -9.3508 -9.3508 -9.3508 -9.3508 -6.5210 -6.5210 -6.5210 -6.5210 -6.5032 -6.5032 -6.5032 -6.5032 -5.5476 -5.5476 -5.5476 -5.5476 2.4231 2.4231 2.4231 2.4231 2.4464 2.4464 2.4464 2.4464 k = 0.0761 0.0439 0.3053 ( 2930 PWs) bands (ev): -23.1360 -23.1360 -23.1360 -23.1360 -9.3488 -9.3488 -9.3488 -9.3488 -6.5263 -6.5263 -6.5263 -6.5263 -6.5052 -6.5052 -6.5052 -6.5052 -5.5473 -5.5473 -5.5473 -5.5473 2.4159 2.4159 2.4159 2.4159 2.4442 2.4442 2.4442 2.4442 k = 0.0870 0.0502 0.3053 ( 2926 PWs) bands (ev): -23.1355 -23.1355 -23.1355 -23.1355 -9.3466 -9.3466 -9.3466 -9.3466 -6.5325 -6.5325 -6.5325 -6.5325 -6.5071 -6.5071 -6.5071 -6.5071 -5.5468 -5.5468 -5.5468 -5.5468 2.4075 2.4075 2.4075 2.4075 2.4418 2.4418 2.4418 2.4418 k = 0.0978 0.0565 0.3053 ( 2926 PWs) bands (ev): -23.1350 -23.1350 -23.1350 -23.1350 -9.3440 -9.3440 -9.3440 -9.3440 -6.5396 -6.5396 -6.5396 -6.5396 -6.5093 -6.5093 -6.5093 -6.5093 -5.5464 -5.5464 -5.5464 -5.5464 2.3979 2.3979 2.3979 2.3979 2.4394 2.4394 2.4394 2.4394 k = 0.1087 0.0628 0.3053 ( 2922 PWs) bands (ev): -23.1345 -23.1345 -23.1345 -23.1345 -9.3412 -9.3412 -9.3412 -9.3412 -6.5474 -6.5474 -6.5474 -6.5474 -6.5114 -6.5114 -6.5114 -6.5114 -5.5460 -5.5460 -5.5460 -5.5460 2.3872 2.3872 2.3872 2.3872 2.4369 2.4369 2.4369 2.4369 k = 0.1196 0.0690 0.3053 ( 2922 PWs) bands (ev): -23.1339 -23.1339 -23.1339 -23.1339 -9.3381 -9.3381 -9.3381 -9.3381 -6.5559 -6.5559 -6.5559 -6.5559 -6.5137 -6.5137 -6.5137 -6.5137 -5.5456 -5.5456 -5.5456 -5.5456 2.3756 2.3756 2.3756 2.3756 2.4342 2.4342 2.4342 2.4342 k = 0.1304 0.0753 0.3053 ( 2922 PWs) bands (ev): -23.1332 -23.1332 -23.1332 -23.1332 -9.3348 -9.3348 -9.3348 -9.3348 -6.5651 -6.5651 -6.5651 -6.5651 -6.5162 -6.5162 -6.5162 -6.5162 -5.5452 -5.5452 -5.5452 -5.5452 2.3631 2.3631 2.3631 2.3631 2.4313 2.4313 2.4313 2.4313 k = 0.1413 0.0816 0.3053 ( 2926 PWs) bands (ev): -23.1325 -23.1325 -23.1325 -23.1325 -9.3313 -9.3313 -9.3313 -9.3313 -6.5749 -6.5749 -6.5749 -6.5749 -6.5187 -6.5187 -6.5187 -6.5187 -5.5448 -5.5448 -5.5448 -5.5448 2.3497 2.3497 2.3497 2.3497 2.4283 2.4283 2.4283 2.4283 k = 0.1522 0.0879 0.3053 ( 2928 PWs) bands (ev): -23.1318 -23.1318 -23.1318 -23.1318 -9.3275 -9.3275 -9.3275 -9.3275 -6.5852 -6.5852 -6.5852 -6.5852 -6.5214 -6.5214 -6.5214 -6.5214 -5.5445 -5.5445 -5.5445 -5.5445 2.3356 2.3356 2.3356 2.3356 2.4251 2.4251 2.4251 2.4251 k = 0.1630 0.0941 0.3053 ( 2930 PWs) bands (ev): -23.1310 -23.1310 -23.1310 -23.1310 -9.3236 -9.3236 -9.3236 -9.3236 -6.5959 -6.5959 -6.5959 -6.5959 -6.5242 -6.5242 -6.5242 -6.5242 -5.5443 -5.5443 -5.5443 -5.5443 2.3209 2.3209 2.3209 2.3209 2.4218 2.4218 2.4218 2.4218 k = 0.1739 0.1004 0.3053 ( 2936 PWs) bands (ev): -23.1302 -23.1302 -23.1302 -23.1302 -9.3195 -9.3195 -9.3195 -9.3195 -6.6071 -6.6071 -6.6071 -6.6071 -6.5271 -6.5271 -6.5271 -6.5271 -5.5441 -5.5441 -5.5441 -5.5441 2.3058 2.3058 2.3058 2.3058 2.4184 2.4184 2.4184 2.4184 k = 0.1848 0.1067 0.3053 ( 2936 PWs) bands (ev): -23.1294 -23.1294 -23.1294 -23.1294 -9.3152 -9.3152 -9.3152 -9.3152 -6.6185 -6.6185 -6.6185 -6.6185 -6.5301 -6.5301 -6.5301 -6.5301 -5.5440 -5.5440 -5.5440 -5.5440 2.2901 2.2901 2.2901 2.2901 2.4149 2.4149 2.4149 2.4149 k = 0.1957 0.1130 0.3053 ( 2944 PWs) bands (ev): -23.1285 -23.1285 -23.1285 -23.1285 -9.3108 -9.3108 -9.3108 -9.3108 -6.6304 -6.6304 -6.6304 -6.6304 -6.5332 -6.5332 -6.5332 -6.5332 -5.5439 -5.5439 -5.5439 -5.5439 2.2739 2.2739 2.2739 2.2739 2.4114 2.4114 2.4114 2.4114 k = 0.2065 0.1192 0.3053 ( 2942 PWs) bands (ev): -23.1276 -23.1276 -23.1276 -23.1276 -9.3063 -9.3063 -9.3063 -9.3063 -6.6423 -6.6423 -6.6423 -6.6423 -6.5363 -6.5363 -6.5363 -6.5363 -5.5439 -5.5439 -5.5439 -5.5439 2.2575 2.2575 2.2575 2.2575 2.4077 2.4077 2.4077 2.4077 k = 0.2174 0.1255 0.3053 ( 2950 PWs) bands (ev): -23.1267 -23.1267 -23.1267 -23.1267 -9.3016 -9.3016 -9.3016 -9.3016 -6.6544 -6.6544 -6.6544 -6.6544 -6.5395 -6.5395 -6.5395 -6.5395 -5.5440 -5.5440 -5.5440 -5.5440 2.2408 2.2408 2.2408 2.2408 2.4039 2.4039 2.4039 2.4039 k = 0.2283 0.1318 0.3053 ( 2946 PWs) bands (ev): -23.1258 -23.1258 -23.1258 -23.1258 -9.2969 -9.2969 -9.2969 -9.2969 -6.6666 -6.6666 -6.6666 -6.6666 -6.5427 -6.5427 -6.5427 -6.5427 -5.5441 -5.5441 -5.5441 -5.5441 2.2240 2.2240 2.2240 2.2240 2.4002 2.4002 2.4002 2.4002 k = 0.2391 0.1381 0.3053 ( 2950 PWs) bands (ev): -23.1249 -23.1249 -23.1249 -23.1249 -9.2921 -9.2921 -9.2921 -9.2921 -6.6788 -6.6788 -6.6788 -6.6788 -6.5459 -6.5459 -6.5459 -6.5459 -5.5444 -5.5444 -5.5444 -5.5444 2.2071 2.2071 2.2071 2.2071 2.3964 2.3964 2.3964 2.3964 k = 0.2500 0.1443 0.3053 ( 2950 PWs) bands (ev): -23.1240 -23.1240 -23.1240 -23.1240 -9.2873 -9.2873 -9.2873 -9.2873 -6.6910 -6.6910 -6.6910 -6.6910 -6.5491 -6.5491 -6.5491 -6.5491 -5.5447 -5.5447 -5.5447 -5.5447 2.1903 2.1903 2.1903 2.1903 2.3926 2.3926 2.3926 2.3926 k = 0.2609 0.1506 0.3053 ( 2946 PWs) bands (ev): -23.1230 -23.1230 -23.1230 -23.1230 -9.2825 -9.2825 -9.2825 -9.2825 -6.7030 -6.7030 -6.7030 -6.7030 -6.5523 -6.5523 -6.5523 -6.5523 -5.5451 -5.5451 -5.5451 -5.5451 2.1736 2.1736 2.1736 2.1736 2.3888 2.3888 2.3888 2.3888 k = 0.2717 0.1569 0.3053 ( 2942 PWs) bands (ev): -23.1221 -23.1221 -23.1221 -23.1221 -9.2777 -9.2777 -9.2777 -9.2777 -6.7150 -6.7150 -6.7150 -6.7150 -6.5555 -6.5555 -6.5555 -6.5555 -5.5455 -5.5455 -5.5455 -5.5455 2.1570 2.1570 2.1570 2.1570 2.3851 2.3851 2.3851 2.3851 k = 0.2826 0.1632 0.3053 ( 2944 PWs) bands (ev): -23.1212 -23.1212 -23.1212 -23.1212 -9.2729 -9.2729 -9.2729 -9.2729 -6.7267 -6.7267 -6.7267 -6.7267 -6.5587 -6.5587 -6.5587 -6.5587 -5.5461 -5.5461 -5.5461 -5.5461 2.1406 2.1406 2.1406 2.1406 2.3814 2.3814 2.3814 2.3814 k = 0.2935 0.1694 0.3053 ( 2944 PWs) bands (ev): -23.1203 -23.1203 -23.1203 -23.1203 -9.2681 -9.2681 -9.2681 -9.2681 -6.7383 -6.7383 -6.7383 -6.7383 -6.5618 -6.5618 -6.5618 -6.5618 -5.5466 -5.5466 -5.5466 -5.5466 2.1246 2.1246 2.1246 2.1246 2.3777 2.3777 2.3777 2.3777 k = 0.3043 0.1757 0.3053 ( 2940 PWs) bands (ev): -23.1194 -23.1194 -23.1194 -23.1194 -9.2635 -9.2635 -9.2635 -9.2635 -6.7494 -6.7494 -6.7494 -6.7494 -6.5648 -6.5648 -6.5648 -6.5648 -5.5473 -5.5473 -5.5473 -5.5473 2.1089 2.1089 2.1089 2.1089 2.3741 2.3741 2.3741 2.3741 k = 0.3152 0.1820 0.3053 ( 2940 PWs) bands (ev): -23.1185 -23.1185 -23.1185 -23.1185 -9.2589 -9.2589 -9.2589 -9.2589 -6.7604 -6.7604 -6.7604 -6.7604 -6.5679 -6.5679 -6.5679 -6.5679 -5.5479 -5.5479 -5.5479 -5.5479 2.0937 2.0937 2.0937 2.0937 2.3706 2.3706 2.3706 2.3706 k = 0.3261 0.1883 0.3053 ( 2940 PWs) bands (ev): -23.1177 -23.1177 -23.1177 -23.1177 -9.2545 -9.2545 -9.2545 -9.2545 -6.7709 -6.7709 -6.7709 -6.7709 -6.5708 -6.5708 -6.5708 -6.5708 -5.5486 -5.5486 -5.5486 -5.5486 2.0791 2.0791 2.0791 2.0791 2.3672 2.3672 2.3672 2.3672 k = 0.3370 0.1945 0.3053 ( 2936 PWs) bands (ev): -23.1168 -23.1168 -23.1168 -23.1168 -9.2501 -9.2501 -9.2501 -9.2501 -6.7811 -6.7811 -6.7811 -6.7811 -6.5736 -6.5736 -6.5736 -6.5736 -5.5493 -5.5493 -5.5493 -5.5493 2.0650 2.0650 2.0650 2.0650 2.3640 2.3640 2.3640 2.3640 k = 0.3478 0.2008 0.3053 ( 2938 PWs) bands (ev): -23.1161 -23.1161 -23.1161 -23.1161 -9.2460 -9.2460 -9.2460 -9.2460 -6.7907 -6.7907 -6.7907 -6.7907 -6.5762 -6.5762 -6.5762 -6.5762 -5.5500 -5.5500 -5.5500 -5.5500 2.0515 2.0515 2.0515 2.0515 2.3608 2.3608 2.3608 2.3608 k = 0.3587 0.2071 0.3053 ( 2950 PWs) bands (ev): -23.1153 -23.1153 -23.1153 -23.1153 -9.2421 -9.2421 -9.2421 -9.2421 -6.8000 -6.8000 -6.8000 -6.8000 -6.5788 -6.5788 -6.5788 -6.5788 -5.5508 -5.5508 -5.5508 -5.5508 2.0387 2.0387 2.0387 2.0387 2.3578 2.3578 2.3578 2.3578 k = 0.3696 0.2134 0.3053 ( 2946 PWs) bands (ev): -23.1146 -23.1146 -23.1146 -23.1146 -9.2383 -9.2383 -9.2383 -9.2383 -6.8086 -6.8086 -6.8086 -6.8086 -6.5812 -6.5812 -6.5812 -6.5812 -5.5515 -5.5515 -5.5515 -5.5515 2.0267 2.0267 2.0267 2.0267 2.3550 2.3550 2.3550 2.3550 k = 0.3804 0.2196 0.3053 ( 2946 PWs) bands (ev): -23.1140 -23.1140 -23.1140 -23.1140 -9.2348 -9.2348 -9.2348 -9.2348 -6.8167 -6.8167 -6.8167 -6.8167 -6.5834 -6.5834 -6.5834 -6.5834 -5.5522 -5.5522 -5.5522 -5.5522 2.0155 2.0155 2.0155 2.0155 2.3523 2.3523 2.3523 2.3523 k = 0.3913 0.2259 0.3053 ( 2946 PWs) bands (ev): -23.1133 -23.1133 -23.1133 -23.1133 -9.2315 -9.2315 -9.2315 -9.2315 -6.8242 -6.8242 -6.8242 -6.8242 -6.5855 -6.5855 -6.5855 -6.5855 -5.5529 -5.5529 -5.5529 -5.5529 2.0050 2.0050 2.0050 2.0050 2.3499 2.3499 2.3499 2.3499 k = 0.4022 0.2322 0.3053 ( 2948 PWs) bands (ev): -23.1128 -23.1128 -23.1128 -23.1128 -9.2285 -9.2285 -9.2285 -9.2285 -6.8310 -6.8310 -6.8310 -6.8310 -6.5874 -6.5874 -6.5874 -6.5874 -5.5536 -5.5536 -5.5536 -5.5536 1.9953 1.9953 1.9953 1.9953 2.3476 2.3476 2.3476 2.3476 k = 0.4130 0.2385 0.3053 ( 2946 PWs) bands (ev): -23.1123 -23.1123 -23.1123 -23.1123 -9.2257 -9.2257 -9.2257 -9.2257 -6.8372 -6.8372 -6.8372 -6.8372 -6.5891 -6.5891 -6.5891 -6.5891 -5.5542 -5.5542 -5.5542 -5.5542 1.9866 1.9866 1.9866 1.9866 2.3457 2.3457 2.3457 2.3457 k = 0.4239 0.2447 0.3053 ( 2942 PWs) bands (ev): -23.1118 -23.1118 -23.1118 -23.1118 -9.2233 -9.2233 -9.2233 -9.2233 -6.8428 -6.8428 -6.8428 -6.8428 -6.5907 -6.5907 -6.5907 -6.5907 -5.5547 -5.5547 -5.5547 -5.5547 1.9789 1.9789 1.9789 1.9789 2.3438 2.3438 2.3438 2.3438 k = 0.4348 0.2510 0.3053 ( 2944 PWs) bands (ev): -23.1114 -23.1114 -23.1114 -23.1114 -9.2211 -9.2211 -9.2211 -9.2211 -6.8476 -6.8476 -6.8476 -6.8476 -6.5920 -6.5920 -6.5920 -6.5920 -5.5552 -5.5552 -5.5552 -5.5552 1.9721 1.9721 1.9721 1.9721 2.3422 2.3422 2.3422 2.3422 k = 0.4457 0.2573 0.3053 ( 2948 PWs) bands (ev): -23.1111 -23.1111 -23.1111 -23.1111 -9.2192 -9.2192 -9.2192 -9.2192 -6.8517 -6.8517 -6.8517 -6.8517 -6.5932 -6.5932 -6.5932 -6.5932 -5.5557 -5.5557 -5.5557 -5.5557 1.9663 1.9663 1.9663 1.9663 2.3408 2.3408 2.3408 2.3408 k = 0.4565 0.2636 0.3053 ( 2948 PWs) bands (ev): -23.1108 -23.1108 -23.1108 -23.1108 -9.2177 -9.2177 -9.2177 -9.2177 -6.8551 -6.8551 -6.8551 -6.8551 -6.5942 -6.5942 -6.5942 -6.5942 -5.5560 -5.5560 -5.5560 -5.5560 1.9616 1.9616 1.9616 1.9616 2.3397 2.3397 2.3397 2.3397 k = 0.4674 0.2698 0.3053 ( 2948 PWs) bands (ev): -23.1106 -23.1106 -23.1106 -23.1106 -9.2165 -9.2165 -9.2165 -9.2165 -6.8578 -6.8578 -6.8578 -6.8578 -6.5949 -6.5949 -6.5949 -6.5949 -5.5563 -5.5563 -5.5563 -5.5563 1.9579 1.9579 1.9579 1.9579 2.3388 2.3388 2.3388 2.3388 k = 0.4783 0.2761 0.3053 ( 2952 PWs) bands (ev): -23.1104 -23.1104 -23.1104 -23.1104 -9.2157 -9.2157 -9.2157 -9.2157 -6.8597 -6.8597 -6.8597 -6.8597 -6.5954 -6.5954 -6.5954 -6.5954 -5.5566 -5.5566 -5.5566 -5.5566 1.9552 1.9552 1.9552 1.9552 2.3382 2.3382 2.3382 2.3382 k = 0.4891 0.2824 0.3053 ( 2948 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2152 -9.2152 -9.2152 -9.2152 -6.8608 -6.8608 -6.8608 -6.8608 -6.5957 -6.5957 -6.5957 -6.5957 -5.5567 -5.5567 -5.5567 -5.5567 1.9537 1.9537 1.9537 1.9537 2.3379 2.3379 2.3379 2.3379 k = 0.5000 0.2887 0.3053 ( 2944 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2150 -9.2150 -9.2150 -9.2150 -6.8612 -6.8612 -6.8612 -6.8612 -6.5958 -6.5958 -6.5958 -6.5958 -5.5567 -5.5567 -5.5567 -5.5567 1.9533 1.9533 1.9533 1.9533 2.3377 2.3377 2.3377 2.3377 k = 0.5000 0.2887 0.3053 ( 2944 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2150 -9.2150 -9.2150 -9.2150 -6.8612 -6.8612 -6.8612 -6.8612 -6.5958 -6.5958 -6.5958 -6.5958 -5.5567 -5.5567 -5.5567 -5.5567 1.9533 1.9533 1.9533 1.9533 2.3377 2.3377 2.3377 2.3377 k = 0.4938 0.2994 0.3053 ( 2944 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2149 -9.2149 -9.2149 -9.2149 -6.8612 -6.8612 -6.8610 -6.8610 -6.5963 -6.5963 -6.5961 -6.5961 -5.5567 -5.5567 -5.5567 -5.5567 1.9531 1.9531 1.9535 1.9535 2.3371 2.3371 2.3375 2.3375 k = 0.4877 0.3101 0.3053 ( 2944 PWs) bands (ev): -23.1102 -23.1102 -23.1102 -23.1102 -9.2147 -9.2147 -9.2147 -9.2147 -6.8609 -6.8609 -6.8604 -6.8604 -6.5974 -6.5974 -6.5970 -6.5970 -5.5567 -5.5567 -5.5566 -5.5566 1.9533 1.9533 1.9541 1.9541 2.3356 2.3356 2.3365 2.3365 k = 0.4815 0.3208 0.3053 ( 2948 PWs) bands (ev): -23.1102 -23.1102 -23.1102 -23.1102 -9.2144 -9.2144 -9.2144 -9.2144 -6.8603 -6.8603 -6.8597 -6.8597 -6.5992 -6.5992 -6.5985 -6.5985 -5.5566 -5.5566 -5.5566 -5.5566 1.9537 1.9537 1.9549 1.9549 2.3332 2.3332 2.3346 2.3346 k = 0.4753 0.3314 0.3053 ( 2952 PWs) bands (ev): -23.1101 -23.1101 -23.1101 -23.1101 -9.2140 -9.2140 -9.2140 -9.2140 -6.8595 -6.8595 -6.8587 -6.8587 -6.6017 -6.6017 -6.6008 -6.6008 -5.5565 -5.5565 -5.5565 -5.5565 1.9544 1.9544 1.9560 1.9560 2.3300 2.3300 2.3319 2.3319 k = 0.4691 0.3421 0.3053 ( 2948 PWs) bands (ev): -23.1100 -23.1100 -23.1100 -23.1100 -9.2135 -9.2135 -9.2134 -9.2134 -6.8584 -6.8584 -6.8573 -6.8573 -6.6047 -6.6047 -6.6036 -6.6036 -5.5565 -5.5565 -5.5565 -5.5565 1.9553 1.9553 1.9574 1.9574 2.3260 2.3260 2.3284 2.3284 k = 0.4630 0.3528 0.3053 ( 2944 PWs) bands (ev): -23.1099 -23.1099 -23.1099 -23.1099 -9.2128 -9.2128 -9.2128 -9.2128 -6.8571 -6.8571 -6.8558 -6.8558 -6.6083 -6.6083 -6.6070 -6.6070 -5.5564 -5.5564 -5.5564 -5.5564 1.9565 1.9565 1.9591 1.9591 2.3213 2.3213 2.3243 2.3243 k = 0.4568 0.3635 0.3053 ( 2944 PWs) bands (ev): -23.1098 -23.1098 -23.1098 -23.1098 -9.2121 -9.2121 -9.2120 -9.2120 -6.8556 -6.8556 -6.8539 -6.8539 -6.6126 -6.6126 -6.6110 -6.6110 -5.5562 -5.5562 -5.5562 -5.5562 1.9579 1.9579 1.9609 1.9609 2.3160 2.3160 2.3194 2.3194 k = 0.4506 0.3742 0.3053 ( 2944 PWs) bands (ev): -23.1097 -23.1097 -23.1097 -23.1097 -9.2113 -9.2113 -9.2112 -9.2112 -6.8537 -6.8537 -6.8519 -6.8519 -6.6174 -6.6174 -6.6156 -6.6156 -5.5561 -5.5561 -5.5561 -5.5561 1.9595 1.9595 1.9630 1.9630 2.3099 2.3099 2.3139 2.3139 k = 0.4444 0.3849 0.3053 ( 2944 PWs) bands (ev): -23.1095 -23.1095 -23.1095 -23.1095 -9.2104 -9.2104 -9.2103 -9.2103 -6.8517 -6.8517 -6.8496 -6.8496 -6.6227 -6.6227 -6.6206 -6.6206 -5.5560 -5.5560 -5.5560 -5.5560 1.9613 1.9613 1.9653 1.9653 2.3033 2.3033 2.3078 2.3078 k = 0.4383 0.3956 0.3053 ( 2952 PWs) bands (ev): -23.1094 -23.1094 -23.1094 -23.1094 -9.2094 -9.2094 -9.2093 -9.2093 -6.8495 -6.8495 -6.8471 -6.8471 -6.6286 -6.6286 -6.6262 -6.6262 -5.5559 -5.5559 -5.5558 -5.5558 1.9633 1.9633 1.9677 1.9677 2.2962 2.2962 2.3012 2.3012 k = 0.4321 0.4063 0.3053 ( 2956 PWs) bands (ev): -23.1092 -23.1092 -23.1092 -23.1092 -9.2083 -9.2083 -9.2082 -9.2082 -6.8471 -6.8471 -6.8443 -6.8443 -6.6348 -6.6348 -6.6321 -6.6321 -5.5558 -5.5558 -5.5557 -5.5557 1.9654 1.9654 1.9704 1.9704 2.2886 2.2886 2.2942 2.2942 k = 0.4259 0.4170 0.3053 ( 2956 PWs) bands (ev): -23.1090 -23.1090 -23.1090 -23.1090 -9.2072 -9.2072 -9.2071 -9.2071 -6.8444 -6.8444 -6.8413 -6.8413 -6.6413 -6.6413 -6.6383 -6.6383 -5.5557 -5.5557 -5.5557 -5.5557 1.9676 1.9676 1.9732 1.9732 2.2807 2.2807 2.2869 2.2869 k = 0.4198 0.4277 0.3053 ( 2966 PWs) bands (ev): -23.1088 -23.1088 -23.1088 -23.1088 -9.2061 -9.2061 -9.2060 -9.2060 -6.8416 -6.8416 -6.8382 -6.8382 -6.6483 -6.6483 -6.6449 -6.6449 -5.5556 -5.5556 -5.5556 -5.5556 1.9700 1.9700 1.9761 1.9761 2.2724 2.2724 2.2793 2.2793 k = 0.4136 0.4384 0.3053 ( 2964 PWs) bands (ev): -23.1087 -23.1087 -23.1087 -23.1087 -9.2049 -9.2049 -9.2048 -9.2048 -6.8387 -6.8387 -6.8348 -6.8348 -6.6553 -6.6553 -6.6515 -6.6515 -5.5555 -5.5555 -5.5555 -5.5555 1.9724 1.9724 1.9791 1.9791 2.2641 2.2641 2.2716 2.2716 k = 0.4074 0.4491 0.3053 ( 2968 PWs) bands (ev): -23.1085 -23.1085 -23.1085 -23.1085 -9.2038 -9.2038 -9.2036 -9.2036 -6.8356 -6.8356 -6.8313 -6.8313 -6.6626 -6.6626 -6.6583 -6.6583 -5.5554 -5.5554 -5.5554 -5.5554 1.9749 1.9749 1.9822 1.9822 2.2558 2.2558 2.2639 2.2639 k = 0.4012 0.4597 0.3053 ( 2964 PWs) bands (ev): -23.1083 -23.1083 -23.1083 -23.1083 -9.2026 -9.2026 -9.2025 -9.2025 -6.8324 -6.8324 -6.8277 -6.8277 -6.6699 -6.6699 -6.6652 -6.6652 -5.5553 -5.5553 -5.5553 -5.5553 1.9774 1.9774 1.9854 1.9854 2.2475 2.2475 2.2563 2.2563 k = 0.3951 0.4704 0.3053 ( 2960 PWs) bands (ev): -23.1081 -23.1081 -23.1081 -23.1081 -9.2015 -9.2015 -9.2013 -9.2013 -6.8292 -6.8292 -6.8239 -6.8239 -6.6772 -6.6772 -6.6720 -6.6720 -5.5553 -5.5553 -5.5552 -5.5552 1.9798 1.9798 1.9884 1.9884 2.2394 2.2394 2.2489 2.2489 k = 0.3889 0.4811 0.3053 ( 2960 PWs) bands (ev): -23.1079 -23.1079 -23.1079 -23.1079 -9.2004 -9.2004 -9.2002 -9.2002 -6.8259 -6.8259 -6.8201 -6.8201 -6.6845 -6.6845 -6.6787 -6.6787 -5.5552 -5.5552 -5.5552 -5.5552 1.9821 1.9821 1.9914 1.9914 2.2316 2.2316 2.2418 2.2418 k = 0.3827 0.4918 0.3053 ( 2960 PWs) bands (ev): -23.1077 -23.1077 -23.1077 -23.1077 -9.1993 -9.1993 -9.1992 -9.1992 -6.8227 -6.8227 -6.8162 -6.8162 -6.6917 -6.6917 -6.6852 -6.6852 -5.5552 -5.5552 -5.5552 -5.5552 1.9842 1.9842 1.9942 1.9942 2.2241 2.2241 2.2349 2.2349 k = 0.3765 0.5025 0.3053 ( 2964 PWs) bands (ev): -23.1076 -23.1076 -23.1076 -23.1076 -9.1983 -9.1983 -9.1982 -9.1982 -6.8196 -6.8196 -6.8124 -6.8124 -6.6986 -6.6986 -6.6914 -6.6914 -5.5552 -5.5552 -5.5552 -5.5552 1.9862 1.9862 1.9968 1.9968 2.2171 2.2171 2.2287 2.2287 k = 0.3704 0.5132 0.3053 ( 2968 PWs) bands (ev): -23.1074 -23.1074 -23.1074 -23.1074 -9.1974 -9.1974 -9.1973 -9.1973 -6.8166 -6.8166 -6.8086 -6.8086 -6.7051 -6.7051 -6.6972 -6.6972 -5.5552 -5.5552 -5.5552 -5.5552 1.9879 1.9879 1.9991 1.9991 2.2108 2.2108 2.2230 2.2230 k = 0.3642 0.5239 0.3053 ( 2964 PWs) bands (ev): -23.1073 -23.1073 -23.1073 -23.1073 -9.1966 -9.1966 -9.1965 -9.1965 -6.8139 -6.8139 -6.8051 -6.8051 -6.7111 -6.7111 -6.7024 -6.7024 -5.5552 -5.5552 -5.5552 -5.5552 1.9894 1.9894 2.0012 2.0012 2.2053 2.2053 2.2181 2.2181 k = 0.3580 0.5346 0.3053 ( 2968 PWs) bands (ev): -23.1072 -23.1072 -23.1072 -23.1072 -9.1960 -9.1960 -9.1958 -9.1958 -6.8116 -6.8116 -6.8019 -6.8019 -6.7165 -6.7165 -6.7069 -6.7069 -5.5552 -5.5552 -5.5552 -5.5552 1.9905 1.9905 2.0029 2.0029 2.2006 2.2006 2.2139 2.2139 k = 0.3519 0.5453 0.3053 ( 2968 PWs) bands (ev): -23.1071 -23.1071 -23.1071 -23.1071 -9.1954 -9.1954 -9.1952 -9.1952 -6.8096 -6.8096 -6.7992 -6.7992 -6.7209 -6.7209 -6.7105 -6.7105 -5.5553 -5.5553 -5.5552 -5.5552 1.9914 1.9914 2.0042 2.0042 2.1969 2.1969 2.2107 2.2107 k = 0.3457 0.5560 0.3053 ( 2964 PWs) bands (ev): -23.1070 -23.1070 -23.1070 -23.1070 -9.1950 -9.1950 -9.1948 -9.1948 -6.8082 -6.8082 -6.7971 -6.7971 -6.7243 -6.7243 -6.7132 -6.7132 -5.5553 -5.5553 -5.5552 -5.5552 1.9920 1.9920 2.0050 2.0050 2.1943 2.1943 2.2083 2.2083 k = 0.3395 0.5667 0.3053 ( 2964 PWs) bands (ev): -23.1070 -23.1070 -23.1070 -23.1070 -9.1947 -9.1947 -9.1945 -9.1945 -6.8074 -6.8074 -6.7958 -6.7958 -6.7264 -6.7264 -6.7148 -6.7148 -5.5553 -5.5553 -5.5552 -5.5552 1.9923 1.9923 2.0056 2.0056 2.1927 2.1927 2.2069 2.2069 k = 0.3333 0.5774 0.3053 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1946 -9.1946 -9.1945 -9.1945 -6.8071 -6.8071 -6.7953 -6.7953 -6.7271 -6.7271 -6.7154 -6.7154 -5.5553 -5.5553 -5.5552 -5.5552 1.9924 1.9924 2.0057 2.0057 2.1922 2.1922 2.2065 2.2065 k = 0.3333 0.5774 0.3053 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1946 -9.1946 -9.1945 -9.1945 -6.8071 -6.8071 -6.7953 -6.7953 -6.7271 -6.7271 -6.7154 -6.7154 -5.5553 -5.5553 -5.5552 -5.5552 1.9924 1.9924 2.0057 2.0057 2.1922 2.1922 2.2065 2.2065 k = 0.3270 0.5665 0.3053 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1947 -9.1947 -9.1946 -9.1946 -6.8073 -6.8073 -6.7957 -6.7957 -6.7263 -6.7263 -6.7148 -6.7148 -5.5553 -5.5553 -5.5552 -5.5552 1.9924 1.9924 2.0056 2.0056 2.1927 2.1927 2.2070 2.2070 k = 0.3208 0.5556 0.3053 ( 2964 PWs) bands (ev): -23.1070 -23.1070 -23.1070 -23.1070 -9.1950 -9.1950 -9.1949 -9.1949 -6.8080 -6.8080 -6.7969 -6.7969 -6.7243 -6.7243 -6.7132 -6.7132 -5.5552 -5.5552 -5.5552 -5.5552 1.9922 1.9922 2.0053 2.0053 2.1943 2.1943 2.2083 2.2083 k = 0.3145 0.5447 0.3053 ( 2970 PWs) bands (ev): -23.1071 -23.1071 -23.1071 -23.1071 -9.1955 -9.1955 -9.1954 -9.1954 -6.8091 -6.8091 -6.7985 -6.7985 -6.7213 -6.7213 -6.7107 -6.7107 -5.5552 -5.5552 -5.5552 -5.5552 1.9921 1.9921 2.0048 2.0048 2.1968 2.1968 2.2106 2.2106 k = 0.3082 0.5338 0.3053 ( 2968 PWs) bands (ev): -23.1072 -23.1072 -23.1072 -23.1072 -9.1963 -9.1963 -9.1961 -9.1961 -6.8102 -6.8102 -6.8003 -6.8003 -6.7173 -6.7173 -6.7075 -6.7075 -5.5551 -5.5551 -5.5551 -5.5551 1.9920 1.9920 2.0045 2.0045 2.2001 2.2001 2.2136 2.2136 k = 0.3019 0.5229 0.3053 ( 2968 PWs) bands (ev): -23.1074 -23.1074 -23.1074 -23.1074 -9.1972 -9.1972 -9.1970 -9.1970 -6.8113 -6.8113 -6.8021 -6.8021 -6.7127 -6.7127 -6.7035 -6.7035 -5.5550 -5.5550 -5.5550 -5.5550 1.9922 1.9922 2.0042 2.0042 2.2043 2.2043 2.2173 2.2173 k = 0.2956 0.5120 0.3053 ( 2968 PWs) bands (ev): -23.1076 -23.1076 -23.1076 -23.1076 -9.1984 -9.1984 -9.1982 -9.1982 -6.8123 -6.8123 -6.8038 -6.8038 -6.7075 -6.7075 -6.6990 -6.6990 -5.5549 -5.5549 -5.5548 -5.5548 1.9926 1.9926 2.0042 2.0042 2.2091 2.2091 2.2217 2.2217 k = 0.2893 0.5011 0.3053 ( 2964 PWs) bands (ev): -23.1078 -23.1078 -23.1078 -23.1078 -9.1998 -9.1998 -9.1996 -9.1996 -6.8131 -6.8131 -6.8051 -6.8051 -6.7019 -6.7019 -6.6941 -6.6941 -5.5547 -5.5547 -5.5546 -5.5546 1.9935 1.9935 2.0047 2.0047 2.2145 2.2145 2.2266 2.2266 k = 0.2830 0.4902 0.3053 ( 2966 PWs) bands (ev): -23.1081 -23.1081 -23.1081 -23.1081 -9.2014 -9.2014 -9.2013 -9.2013 -6.8134 -6.8134 -6.8061 -6.8061 -6.6961 -6.6961 -6.6888 -6.6888 -5.5545 -5.5545 -5.5544 -5.5544 1.9948 1.9948 2.0055 2.0055 2.2203 2.2203 2.2320 2.2320 k = 0.2767 0.4793 0.3053 ( 2970 PWs) bands (ev): -23.1084 -23.1084 -23.1084 -23.1084 -9.2033 -9.2033 -9.2032 -9.2032 -6.8134 -6.8134 -6.8066 -6.8066 -6.6900 -6.6900 -6.6833 -6.6833 -5.5542 -5.5542 -5.5542 -5.5542 1.9966 1.9966 2.0069 2.0069 2.2266 2.2266 2.2378 2.2378 k = 0.2704 0.4684 0.3053 ( 2966 PWs) bands (ev): -23.1088 -23.1088 -23.1088 -23.1088 -9.2055 -9.2055 -9.2053 -9.2053 -6.8129 -6.8129 -6.8065 -6.8065 -6.6838 -6.6838 -6.6775 -6.6775 -5.5539 -5.5539 -5.5539 -5.5539 1.9991 1.9991 2.0089 2.0089 2.2332 2.2332 2.2440 2.2440 k = 0.2642 0.4575 0.3053 ( 2954 PWs) bands (ev): -23.1092 -23.1092 -23.1092 -23.1092 -9.2078 -9.2078 -9.2077 -9.2077 -6.8118 -6.8118 -6.8059 -6.8059 -6.6774 -6.6774 -6.6715 -6.6715 -5.5536 -5.5536 -5.5535 -5.5535 2.0023 2.0023 2.0117 2.0117 2.2402 2.2402 2.2505 2.2505 k = 0.2579 0.4466 0.3053 ( 2954 PWs) bands (ev): -23.1097 -23.1097 -23.1097 -23.1097 -9.2104 -9.2104 -9.2103 -9.2103 -6.8103 -6.8103 -6.8047 -6.8047 -6.6709 -6.6709 -6.6654 -6.6654 -5.5532 -5.5532 -5.5532 -5.5532 2.0061 2.0061 2.0151 2.0151 2.2474 2.2474 2.2572 2.2572 k = 0.2516 0.4357 0.3053 ( 2954 PWs) bands (ev): -23.1102 -23.1102 -23.1102 -23.1102 -9.2133 -9.2133 -9.2132 -9.2132 -6.8081 -6.8081 -6.8029 -6.8029 -6.6643 -6.6643 -6.6592 -6.6592 -5.5528 -5.5528 -5.5528 -5.5528 2.0106 2.0106 2.0192 2.0192 2.2547 2.2547 2.2641 2.2641 k = 0.2453 0.4248 0.3053 ( 2954 PWs) bands (ev): -23.1107 -23.1107 -23.1107 -23.1107 -9.2164 -9.2164 -9.2162 -9.2162 -6.8053 -6.8053 -6.8004 -6.8004 -6.6577 -6.6577 -6.6529 -6.6529 -5.5524 -5.5524 -5.5523 -5.5523 2.0159 2.0159 2.0241 2.0241 2.2622 2.2622 2.2712 2.2712 k = 0.2390 0.4139 0.3053 ( 2946 PWs) bands (ev): -23.1113 -23.1113 -23.1113 -23.1113 -9.2196 -9.2196 -9.2195 -9.2195 -6.8018 -6.8018 -6.7972 -6.7972 -6.6512 -6.6512 -6.6466 -6.6466 -5.5519 -5.5519 -5.5518 -5.5518 2.0221 2.0221 2.0300 2.0300 2.2698 2.2698 2.2784 2.2784 k = 0.2327 0.4031 0.3053 ( 2942 PWs) bands (ev): -23.1119 -23.1119 -23.1119 -23.1119 -9.2231 -9.2231 -9.2230 -9.2230 -6.7977 -6.7977 -6.7934 -6.7934 -6.6446 -6.6446 -6.6403 -6.6403 -5.5513 -5.5513 -5.5513 -5.5513 2.0291 2.0291 2.0366 2.0366 2.2775 2.2775 2.2857 2.2857 k = 0.2264 0.3922 0.3053 ( 2936 PWs) bands (ev): -23.1126 -23.1126 -23.1126 -23.1126 -9.2268 -9.2268 -9.2267 -9.2267 -6.7931 -6.7931 -6.7890 -6.7890 -6.6380 -6.6380 -6.6340 -6.6340 -5.5507 -5.5507 -5.5507 -5.5507 2.0367 2.0367 2.0439 2.0439 2.2852 2.2852 2.2931 2.2931 k = 0.2201 0.3813 0.3053 ( 2932 PWs) bands (ev): -23.1133 -23.1133 -23.1133 -23.1133 -9.2307 -9.2307 -9.2306 -9.2306 -6.7878 -6.7878 -6.7839 -6.7839 -6.6314 -6.6314 -6.6276 -6.6276 -5.5502 -5.5502 -5.5501 -5.5501 2.0452 2.0452 2.0520 2.0520 2.2929 2.2929 2.3004 2.3004 k = 0.2138 0.3704 0.3053 ( 2932 PWs) bands (ev): -23.1141 -23.1141 -23.1141 -23.1141 -9.2348 -9.2348 -9.2347 -9.2347 -6.7818 -6.7818 -6.7781 -6.7781 -6.6250 -6.6250 -6.6214 -6.6214 -5.5496 -5.5496 -5.5496 -5.5496 2.0544 2.0544 2.0610 2.0610 2.3005 2.3005 2.3077 2.3077 k = 0.2075 0.3595 0.3053 ( 2940 PWs) bands (ev): -23.1148 -23.1148 -23.1148 -23.1148 -9.2390 -9.2390 -9.2389 -9.2389 -6.7753 -6.7753 -6.7719 -6.7719 -6.6186 -6.6186 -6.6152 -6.6152 -5.5490 -5.5490 -5.5490 -5.5490 2.0644 2.0644 2.0706 2.0706 2.3081 2.3081 2.3150 2.3150 k = 0.2013 0.3486 0.3053 ( 2944 PWs) bands (ev): -23.1157 -23.1157 -23.1157 -23.1157 -9.2434 -9.2434 -9.2433 -9.2433 -6.7682 -6.7682 -6.7650 -6.7650 -6.6123 -6.6123 -6.6091 -6.6091 -5.5485 -5.5485 -5.5484 -5.5484 2.0751 2.0751 2.0811 2.0811 2.3156 2.3156 2.3222 2.3222 k = 0.1950 0.3377 0.3053 ( 2944 PWs) bands (ev): -23.1165 -23.1165 -23.1165 -23.1165 -9.2479 -9.2479 -9.2478 -9.2478 -6.7606 -6.7606 -6.7576 -6.7576 -6.6061 -6.6061 -6.6030 -6.6030 -5.5479 -5.5479 -5.5478 -5.5478 2.0865 2.0865 2.0923 2.0923 2.3230 2.3230 2.3293 2.3293 k = 0.1887 0.3268 0.3053 ( 2942 PWs) bands (ev): -23.1174 -23.1174 -23.1174 -23.1174 -9.2525 -9.2525 -9.2525 -9.2525 -6.7525 -6.7525 -6.7495 -6.7495 -6.6000 -6.6000 -6.5970 -6.5970 -5.5473 -5.5473 -5.5473 -5.5473 2.0987 2.0987 2.1042 2.1042 2.3304 2.3304 2.3363 2.3363 k = 0.1824 0.3159 0.3053 ( 2930 PWs) bands (ev): -23.1182 -23.1182 -23.1182 -23.1182 -9.2573 -9.2573 -9.2572 -9.2572 -6.7437 -6.7437 -6.7410 -6.7410 -6.5939 -6.5939 -6.5912 -6.5912 -5.5467 -5.5467 -5.5467 -5.5467 2.1115 2.1115 2.1168 2.1168 2.3376 2.3376 2.3433 2.3433 k = 0.1761 0.3050 0.3053 ( 2938 PWs) bands (ev): -23.1191 -23.1191 -23.1191 -23.1191 -9.2621 -9.2621 -9.2620 -9.2620 -6.7347 -6.7347 -6.7321 -6.7321 -6.5881 -6.5881 -6.5855 -6.5855 -5.5462 -5.5462 -5.5462 -5.5462 2.1248 2.1248 2.1298 2.1298 2.3446 2.3446 2.3501 2.3501 k = 0.1698 0.2941 0.3053 ( 2944 PWs) bands (ev): -23.1201 -23.1201 -23.1201 -23.1201 -9.2670 -9.2670 -9.2669 -9.2669 -6.7252 -6.7252 -6.7227 -6.7227 -6.5824 -6.5824 -6.5799 -6.5799 -5.5458 -5.5458 -5.5457 -5.5457 2.1385 2.1385 2.1433 2.1433 2.3515 2.3515 2.3567 2.3567 k = 0.1635 0.2832 0.3053 ( 2944 PWs) bands (ev): -23.1210 -23.1210 -23.1210 -23.1210 -9.2719 -9.2719 -9.2718 -9.2718 -6.7152 -6.7152 -6.7129 -6.7129 -6.5768 -6.5768 -6.5744 -6.5744 -5.5453 -5.5453 -5.5453 -5.5453 2.1528 2.1528 2.1574 2.1574 2.3582 2.3582 2.3631 2.3631 k = 0.1572 0.2723 0.3053 ( 2944 PWs) bands (ev): -23.1220 -23.1220 -23.1220 -23.1220 -9.2768 -9.2768 -9.2768 -9.2768 -6.7049 -6.7049 -6.7027 -6.7027 -6.5714 -6.5714 -6.5691 -6.5691 -5.5449 -5.5449 -5.5449 -5.5449 2.1677 2.1677 2.1720 2.1720 2.3646 2.3646 2.3693 2.3693 k = 0.1509 0.2614 0.3053 ( 2948 PWs) bands (ev): -23.1229 -23.1229 -23.1229 -23.1229 -9.2818 -9.2818 -9.2817 -9.2817 -6.6944 -6.6944 -6.6923 -6.6923 -6.5661 -6.5661 -6.5640 -6.5640 -5.5446 -5.5446 -5.5445 -5.5445 2.1827 2.1827 2.1868 2.1868 2.3709 2.3709 2.3754 2.3754 k = 0.1447 0.2505 0.3053 ( 2952 PWs) bands (ev): -23.1239 -23.1239 -23.1239 -23.1239 -9.2867 -9.2867 -9.2867 -9.2867 -6.6836 -6.6836 -6.6816 -6.6816 -6.5610 -6.5610 -6.5590 -6.5590 -5.5443 -5.5443 -5.5442 -5.5442 2.1980 2.1980 2.2020 2.2020 2.3770 2.3770 2.3813 2.3813 k = 0.1384 0.2397 0.3053 ( 2944 PWs) bands (ev): -23.1248 -23.1248 -23.1248 -23.1248 -9.2916 -9.2916 -9.2916 -9.2916 -6.6725 -6.6725 -6.6707 -6.6707 -6.5560 -6.5560 -6.5541 -6.5541 -5.5440 -5.5440 -5.5440 -5.5440 2.2136 2.2136 2.2174 2.2174 2.3830 2.3830 2.3870 2.3870 k = 0.1321 0.2288 0.3053 ( 2948 PWs) bands (ev): -23.1257 -23.1257 -23.1257 -23.1257 -9.2965 -9.2965 -9.2964 -9.2964 -6.6614 -6.6614 -6.6597 -6.6597 -6.5513 -6.5513 -6.5495 -6.5495 -5.5439 -5.5439 -5.5438 -5.5438 2.2293 2.2293 2.2329 2.2329 2.3887 2.3887 2.3925 2.3925 k = 0.1258 0.2179 0.3053 ( 2940 PWs) bands (ev): -23.1267 -23.1267 -23.1267 -23.1267 -9.3013 -9.3013 -9.3012 -9.3012 -6.6502 -6.6502 -6.6485 -6.6485 -6.5468 -6.5468 -6.5451 -6.5451 -5.5438 -5.5438 -5.5437 -5.5437 2.2451 2.2451 2.2485 2.2485 2.3941 2.3941 2.3977 2.3977 k = 0.1195 0.2070 0.3053 ( 2948 PWs) bands (ev): -23.1276 -23.1276 -23.1276 -23.1276 -9.3059 -9.3059 -9.3059 -9.3059 -6.6390 -6.6390 -6.6374 -6.6374 -6.5425 -6.5425 -6.5409 -6.5409 -5.5437 -5.5437 -5.5437 -5.5437 2.2607 2.2607 2.2639 2.2639 2.3993 2.3993 2.4027 2.4027 k = 0.1132 0.1961 0.3053 ( 2950 PWs) bands (ev): -23.1285 -23.1285 -23.1285 -23.1285 -9.3105 -9.3105 -9.3105 -9.3105 -6.6278 -6.6278 -6.6263 -6.6263 -6.5383 -6.5383 -6.5369 -6.5369 -5.5438 -5.5438 -5.5438 -5.5438 2.2763 2.2763 2.2794 2.2794 2.4042 2.4042 2.4074 2.4074 k = 0.1069 0.1852 0.3053 ( 2950 PWs) bands (ev): -23.1293 -23.1293 -23.1293 -23.1293 -9.3150 -9.3150 -9.3150 -9.3150 -6.6166 -6.6166 -6.6153 -6.6153 -6.5344 -6.5344 -6.5330 -6.5330 -5.5439 -5.5439 -5.5439 -5.5439 2.2918 2.2918 2.2946 2.2946 2.4090 2.4090 2.4120 2.4120 k = 0.1006 0.1743 0.3053 ( 2950 PWs) bands (ev): -23.1302 -23.1302 -23.1302 -23.1302 -9.3193 -9.3193 -9.3193 -9.3193 -6.6057 -6.6057 -6.6044 -6.6044 -6.5306 -6.5306 -6.5293 -6.5293 -5.5440 -5.5440 -5.5440 -5.5440 2.3068 2.3068 2.3095 2.3095 2.4135 2.4135 2.4163 2.4163 k = 0.0943 0.1634 0.3053 ( 2946 PWs) bands (ev): -23.1310 -23.1310 -23.1310 -23.1310 -9.3234 -9.3234 -9.3234 -9.3234 -6.5950 -6.5950 -6.5938 -6.5938 -6.5271 -6.5271 -6.5259 -6.5259 -5.5442 -5.5442 -5.5442 -5.5442 2.3216 2.3216 2.3241 2.3241 2.4177 2.4177 2.4203 2.4203 k = 0.0881 0.1525 0.3053 ( 2934 PWs) bands (ev): -23.1317 -23.1317 -23.1317 -23.1317 -9.3274 -9.3274 -9.3274 -9.3274 -6.5845 -6.5845 -6.5834 -6.5834 -6.5237 -6.5237 -6.5226 -6.5226 -5.5445 -5.5445 -5.5445 -5.5445 2.3359 2.3359 2.3382 2.3382 2.4217 2.4217 2.4241 2.4241 k = 0.0818 0.1416 0.3053 ( 2934 PWs) bands (ev): -23.1325 -23.1325 -23.1325 -23.1325 -9.3312 -9.3312 -9.3312 -9.3312 -6.5745 -6.5745 -6.5735 -6.5735 -6.5205 -6.5205 -6.5195 -6.5195 -5.5449 -5.5449 -5.5448 -5.5448 2.3496 2.3496 2.3517 2.3517 2.4255 2.4255 2.4277 2.4277 k = 0.0755 0.1307 0.3053 ( 2930 PWs) bands (ev): -23.1332 -23.1332 -23.1332 -23.1332 -9.3347 -9.3347 -9.3347 -9.3347 -6.5649 -6.5649 -6.5640 -6.5640 -6.5176 -6.5176 -6.5166 -6.5166 -5.5452 -5.5452 -5.5452 -5.5452 2.3627 2.3627 2.3647 2.3647 2.4290 2.4290 2.4310 2.4310 k = 0.0692 0.1198 0.3053 ( 2932 PWs) bands (ev): -23.1338 -23.1338 -23.1338 -23.1338 -9.3380 -9.3380 -9.3380 -9.3380 -6.5560 -6.5560 -6.5551 -6.5551 -6.5149 -6.5149 -6.5140 -6.5140 -5.5456 -5.5456 -5.5456 -5.5456 2.3752 2.3752 2.3770 2.3770 2.4322 2.4322 2.4340 2.4340 k = 0.0629 0.1089 0.3053 ( 2932 PWs) bands (ev): -23.1345 -23.1345 -23.1345 -23.1345 -9.3411 -9.3411 -9.3411 -9.3411 -6.5475 -6.5475 -6.5468 -6.5468 -6.5123 -6.5123 -6.5116 -6.5116 -5.5460 -5.5460 -5.5460 -5.5460 2.3867 2.3867 2.3883 2.3883 2.4353 2.4353 2.4369 2.4369 k = 0.0566 0.0980 0.3053 ( 2936 PWs) bands (ev): -23.1350 -23.1350 -23.1350 -23.1350 -9.3439 -9.3439 -9.3439 -9.3439 -6.5398 -6.5398 -6.5392 -6.5392 -6.5099 -6.5099 -6.5093 -6.5093 -5.5465 -5.5465 -5.5465 -5.5465 2.3973 2.3973 2.3987 2.3987 2.4381 2.4381 2.4396 2.4396 k = 0.0503 0.0871 0.3053 ( 2936 PWs) bands (ev): -23.1355 -23.1355 -23.1355 -23.1355 -9.3465 -9.3465 -9.3465 -9.3465 -6.5328 -6.5328 -6.5322 -6.5322 -6.5077 -6.5077 -6.5071 -6.5071 -5.5469 -5.5469 -5.5469 -5.5469 2.4069 2.4069 2.4081 2.4081 2.4408 2.4408 2.4420 2.4420 k = 0.0440 0.0763 0.3053 ( 2936 PWs) bands (ev): -23.1360 -23.1360 -23.1360 -23.1360 -9.3488 -9.3488 -9.3488 -9.3488 -6.5265 -6.5265 -6.5260 -6.5260 -6.5055 -6.5055 -6.5051 -6.5051 -5.5473 -5.5473 -5.5473 -5.5473 2.4154 2.4154 2.4164 2.4164 2.4434 2.4434 2.4444 2.4444 k = 0.0377 0.0654 0.3053 ( 2936 PWs) bands (ev): -23.1364 -23.1364 -23.1364 -23.1364 -9.3508 -9.3508 -9.3508 -9.3508 -6.5212 -6.5212 -6.5209 -6.5209 -6.5035 -6.5035 -6.5032 -6.5032 -5.5477 -5.5477 -5.5477 -5.5477 2.4227 2.4227 2.4235 2.4235 2.4459 2.4459 2.4466 2.4466 k = 0.0314 0.0545 0.3053 ( 2932 PWs) bands (ev): -23.1367 -23.1367 -23.1367 -23.1367 -9.3525 -9.3525 -9.3525 -9.3525 -6.5168 -6.5168 -6.5166 -6.5166 -6.5015 -6.5015 -6.5013 -6.5013 -5.5480 -5.5480 -5.5480 -5.5480 2.4287 2.4287 2.4292 2.4292 2.4483 2.4483 2.4488 2.4488 k = 0.0252 0.0436 0.3053 ( 2936 PWs) bands (ev): -23.1370 -23.1370 -23.1370 -23.1370 -9.3539 -9.3539 -9.3539 -9.3539 -6.5134 -6.5134 -6.5133 -6.5133 -6.4997 -6.4997 -6.4995 -6.4995 -5.5483 -5.5483 -5.5483 -5.5483 2.4333 2.4333 2.4336 2.4336 2.4506 2.4506 2.4509 2.4509 k = 0.0189 0.0327 0.3053 ( 2932 PWs) bands (ev): -23.1372 -23.1372 -23.1372 -23.1372 -9.3550 -9.3550 -9.3550 -9.3550 -6.5109 -6.5109 -6.5109 -6.5109 -6.4980 -6.4980 -6.4980 -6.4980 -5.5485 -5.5485 -5.5485 -5.5485 2.4366 2.4366 2.4368 2.4368 2.4526 2.4526 2.4528 2.4528 k = 0.0126 0.0218 0.3053 ( 2938 PWs) bands (ev): -23.1374 -23.1374 -23.1374 -23.1374 -9.3558 -9.3558 -9.3558 -9.3558 -6.5093 -6.5093 -6.5093 -6.5093 -6.4967 -6.4967 -6.4967 -6.4967 -5.5487 -5.5487 -5.5487 -5.5487 2.4388 2.4388 2.4388 2.4388 2.4543 2.4543 2.4543 2.4543 k = 0.0063 0.0109 0.3053 ( 2942 PWs) bands (ev): -23.1375 -23.1375 -23.1375 -23.1375 -9.3563 -9.3563 -9.3563 -9.3563 -6.5084 -6.5084 -6.5084 -6.5084 -6.4959 -6.4959 -6.4959 -6.4959 -5.5488 -5.5488 -5.5488 -5.5488 2.4400 2.4400 2.4400 2.4400 2.4554 2.4554 2.4554 2.4554 k = 0.0000 0.0000 0.3053 ( 2942 PWs) bands (ev): -23.1375 -23.1375 -23.1375 -23.1375 -9.3564 -9.3564 -9.3564 -9.3564 -6.5081 -6.5081 -6.5081 -6.5081 -6.4956 -6.4956 -6.4956 -6.4956 -5.5489 -5.5489 -5.5489 -5.5489 2.4404 2.4404 2.4404 2.4404 2.4558 2.4558 2.4558 2.4558 k = 0.5000 0.2887 0.3053 ( 2944 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2150 -9.2150 -9.2150 -9.2150 -6.8612 -6.8612 -6.8612 -6.8612 -6.5958 -6.5958 -6.5958 -6.5958 -5.5567 -5.5567 -5.5567 -5.5567 1.9533 1.9533 1.9533 1.9533 2.3377 2.3377 2.3377 2.3377 k = 0.5000 0.2887 0.2931 ( 2944 PWs) bands (ev): -23.1109 -23.1109 -23.1096 -23.1096 -9.2265 -9.2265 -9.2031 -9.2031 -6.8713 -6.8713 -6.8524 -6.8524 -6.6059 -6.6059 -6.5857 -6.5857 -5.5749 -5.5749 -5.5374 -5.5374 1.9241 1.9241 1.9819 1.9819 2.3006 2.3006 2.3751 2.3751 k = 0.5000 0.2887 0.2809 ( 2940 PWs) bands (ev): -23.1116 -23.1116 -23.1090 -23.1090 -9.2376 -9.2376 -9.1908 -9.1908 -6.8825 -6.8825 -6.8451 -6.8451 -6.6160 -6.6160 -6.5755 -6.5755 -5.5917 -5.5917 -5.5171 -5.5171 1.8949 1.8949 2.0104 2.0104 2.2638 2.2638 2.4125 2.4125 k = 0.5000 0.2887 0.2687 ( 2940 PWs) bands (ev): -23.1122 -23.1122 -23.1083 -23.1083 -9.2483 -9.2483 -9.1783 -9.1783 -6.8946 -6.8946 -6.8392 -6.8392 -6.6259 -6.6259 -6.5653 -6.5653 -5.6071 -5.6071 -5.4961 -5.4961 1.8656 1.8656 2.0383 2.0383 2.2275 2.2275 2.4498 2.4498 k = 0.5000 0.2887 0.2565 ( 2936 PWs) bands (ev): -23.1129 -23.1129 -23.1077 -23.1077 -9.2586 -9.2586 -9.1655 -9.1655 -6.9076 -6.9076 -6.8351 -6.8351 -6.6356 -6.6356 -6.5552 -6.5552 -5.6209 -5.6209 -5.4744 -5.4744 1.8364 1.8364 2.0656 2.0656 2.1919 2.1919 2.4868 2.4868 k = 0.5000 0.2887 0.2443 ( 2936 PWs) bands (ev): -23.1135 -23.1135 -23.1070 -23.1070 -9.2683 -9.2683 -9.1525 -9.1525 -6.9213 -6.9213 -6.8325 -6.8325 -6.6452 -6.6452 -6.5453 -6.5453 -5.6332 -5.6332 -5.4524 -5.4524 1.8074 1.8074 2.0920 2.0920 2.1572 2.1572 2.5235 2.5235 k = 0.5000 0.2887 0.2321 ( 2944 PWs) bands (ev): -23.1141 -23.1141 -23.1064 -23.1064 -9.2776 -9.2776 -9.1394 -9.1394 -6.9354 -6.9354 -6.8317 -6.8317 -6.6545 -6.6545 -6.5354 -6.5354 -5.6438 -5.6438 -5.4301 -5.4301 1.7787 1.7787 2.1132 2.1132 2.1277 2.1277 2.5595 2.5595 k = 0.5000 0.2887 0.2198 ( 2948 PWs) bands (ev): -23.1148 -23.1148 -23.1058 -23.1058 -9.2864 -9.2864 -9.1261 -9.1261 -6.9498 -6.9498 -6.8326 -6.8326 -6.6635 -6.6635 -6.5258 -6.5258 -5.6526 -5.6526 -5.4079 -5.4079 1.7504 1.7504 2.0881 2.0881 2.1447 2.1447 2.5949 2.5949 k = 0.5000 0.2887 0.2076 ( 2942 PWs) bands (ev): -23.1153 -23.1153 -23.1052 -23.1052 -9.2947 -9.2947 -9.1129 -9.1129 -6.9644 -6.9644 -6.8350 -6.8350 -6.6723 -6.6723 -6.5165 -6.5165 -5.6597 -5.6597 -5.3857 -5.3857 1.7228 1.7228 2.0564 2.0564 2.1685 2.1685 2.6295 2.6295 k = 0.5000 0.2887 0.1954 ( 2942 PWs) bands (ev): -23.1159 -23.1159 -23.1047 -23.1047 -9.3025 -9.3025 -9.0997 -9.0997 -6.9790 -6.9790 -6.8389 -6.8389 -6.6807 -6.6807 -6.5074 -6.5074 -5.6652 -5.6652 -5.3639 -5.3639 1.6960 1.6960 2.0257 2.0257 2.1916 2.1916 2.6631 2.6631 k = 0.5000 0.2887 0.1832 ( 2950 PWs) bands (ev): -23.1165 -23.1165 -23.1042 -23.1042 -9.3097 -9.3097 -9.0867 -9.0867 -6.9934 -6.9934 -6.8441 -6.8441 -6.6888 -6.6888 -6.4986 -6.4986 -5.6693 -5.6693 -5.3427 -5.3427 1.6699 1.6699 1.9961 1.9961 2.2137 2.2137 2.6955 2.6955 k = 0.5000 0.2887 0.1710 ( 2946 PWs) bands (ev): -23.1170 -23.1170 -23.1036 -23.1036 -9.3165 -9.3165 -9.0739 -9.0739 -7.0075 -7.0075 -6.8505 -6.8505 -6.6964 -6.6964 -6.4901 -6.4901 -5.6719 -5.6719 -5.3220 -5.3220 1.6449 1.6449 1.9680 1.9680 2.2347 2.2347 2.7266 2.7266 k = 0.5000 0.2887 0.1588 ( 2944 PWs) bands (ev): -23.1175 -23.1175 -23.1032 -23.1032 -9.3228 -9.3228 -9.0614 -9.0614 -7.0212 -7.0212 -6.8578 -6.8578 -6.7037 -6.7037 -6.4821 -6.4821 -5.6734 -5.6734 -5.3021 -5.3021 1.6210 1.6210 1.9414 1.9414 2.2546 2.2546 2.7563 2.7563 k = 0.5000 0.2887 0.1466 ( 2948 PWs) bands (ev): -23.1179 -23.1179 -23.1027 -23.1027 -9.3285 -9.3285 -9.0493 -9.0493 -7.0345 -7.0345 -6.8659 -6.8659 -6.7105 -6.7105 -6.4745 -6.4745 -5.6737 -5.6737 -5.2832 -5.2832 1.5982 1.5982 1.9163 1.9163 2.2731 2.2731 2.7845 2.7845 k = 0.5000 0.2887 0.1344 ( 2946 PWs) bands (ev): -23.1184 -23.1184 -23.1022 -23.1022 -9.3338 -9.3338 -9.0377 -9.0377 -7.0470 -7.0470 -6.8745 -6.8745 -6.7169 -6.7169 -6.4673 -6.4673 -5.6732 -5.6732 -5.2653 -5.2653 1.5769 1.5769 1.8929 1.8929 2.2904 2.2904 2.8110 2.8110 k = 0.5000 0.2887 0.1221 ( 2954 PWs) bands (ev): -23.1188 -23.1188 -23.1018 -23.1018 -9.3385 -9.3385 -9.0267 -9.0267 -7.0588 -7.0588 -6.8834 -6.8834 -6.7228 -6.7228 -6.4607 -6.4607 -5.6721 -5.6721 -5.2486 -5.2486 1.5569 1.5569 1.8713 1.8713 2.3062 2.3062 2.8356 2.8356 k = 0.5000 0.2887 0.1099 ( 2950 PWs) bands (ev): -23.1192 -23.1192 -23.1015 -23.1015 -9.3428 -9.3428 -9.0164 -9.0164 -7.0698 -7.0698 -6.8922 -6.8922 -6.7282 -6.7282 -6.4546 -6.4546 -5.6704 -5.6704 -5.2331 -5.2331 1.5386 1.5386 1.8515 1.8515 2.3208 2.3208 2.8583 2.8583 k = 0.5000 0.2887 0.0977 ( 2950 PWs) bands (ev): -23.1195 -23.1195 -23.1011 -23.1011 -9.3466 -9.3466 -9.0068 -9.0068 -7.0798 -7.0798 -6.9009 -6.9009 -6.7330 -6.7330 -6.4490 -6.4490 -5.6683 -5.6683 -5.2190 -5.2190 1.5218 1.5218 1.8336 1.8336 2.3339 2.3339 2.8790 2.8790 k = 0.5000 0.2887 0.0855 ( 2950 PWs) bands (ev): -23.1198 -23.1198 -23.1009 -23.1009 -9.3499 -9.3499 -8.9982 -8.9982 -7.0888 -7.0888 -6.9091 -6.9091 -6.7374 -6.7374 -6.4441 -6.4441 -5.6661 -5.6661 -5.2064 -5.2064 1.5069 1.5069 1.8177 1.8177 2.3456 2.3456 2.8975 2.8975 k = 0.5000 0.2887 0.0733 ( 2950 PWs) bands (ev): -23.1201 -23.1201 -23.1006 -23.1006 -9.3528 -9.3528 -8.9904 -8.9904 -7.0967 -7.0967 -6.9167 -6.9167 -6.7411 -6.7411 -6.4397 -6.4397 -5.6638 -5.6638 -5.1953 -5.1953 1.4937 1.4937 1.8038 1.8038 2.3558 2.3558 2.9137 2.9137 k = 0.5000 0.2887 0.0611 ( 2952 PWs) bands (ev): -23.1203 -23.1203 -23.1004 -23.1004 -9.3552 -9.3552 -8.9838 -8.9838 -7.1036 -7.1036 -6.9234 -6.9234 -6.7444 -6.7444 -6.4360 -6.4360 -5.6617 -5.6617 -5.1858 -5.1858 1.4825 1.4825 1.7919 1.7919 2.3643 2.3643 2.9276 2.9276 k = 0.5000 0.2887 0.0489 ( 2956 PWs) bands (ev): -23.1205 -23.1205 -23.1002 -23.1002 -9.3572 -9.3572 -8.9782 -8.9782 -7.1093 -7.1093 -6.9292 -6.9292 -6.7471 -6.7471 -6.4330 -6.4330 -5.6598 -5.6598 -5.1780 -5.1780 1.4732 1.4732 1.7822 1.7822 2.3714 2.3714 2.9389 2.9389 k = 0.5000 0.2887 0.0366 ( 2956 PWs) bands (ev): -23.1206 -23.1206 -23.1000 -23.1000 -9.3587 -9.3587 -8.9738 -8.9738 -7.1137 -7.1137 -6.9338 -6.9338 -6.7491 -6.7491 -6.4306 -6.4306 -5.6582 -5.6582 -5.1718 -5.1718 1.4659 1.4659 1.7746 1.7746 2.3770 2.3770 2.9478 2.9478 k = 0.5000 0.2887 0.0244 ( 2964 PWs) bands (ev): -23.1207 -23.1207 -23.1000 -23.1000 -9.3598 -9.3598 -8.9706 -8.9706 -7.1169 -7.1169 -6.9373 -6.9373 -6.7507 -6.7507 -6.4289 -6.4289 -5.6570 -5.6570 -5.1674 -5.1674 1.4606 1.4606 1.7691 1.7691 2.3810 2.3810 2.9543 2.9543 k = 0.5000 0.2887 0.0122 ( 2960 PWs) bands (ev): -23.1208 -23.1208 -23.0999 -23.0999 -9.3604 -9.3604 -8.9687 -8.9687 -7.1188 -7.1188 -6.9393 -6.9393 -6.7515 -6.7515 -6.4278 -6.4278 -5.6563 -5.6563 -5.1647 -5.1647 1.4575 1.4575 1.7658 1.7658 2.3834 2.3834 2.9583 2.9583 k = 0.5000 0.2887-0.0000 ( 2970 PWs) bands (ev): -23.1208 -23.1208 -23.0999 -23.0999 -9.3607 -9.3607 -8.9680 -8.9680 -7.1195 -7.1195 -6.9400 -6.9400 -6.7519 -6.7519 -6.4275 -6.4275 -5.6561 -5.6561 -5.1639 -5.1639 1.4563 1.4563 1.7647 1.7647 2.3841 2.3841 2.9595 2.9595 k = 0.3333 0.5774-0.0000 ( 2958 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1556 -9.1556 -9.1556 -9.1556 -7.0058 -7.0058 -6.9168 -6.9168 -6.9063 -6.9063 -6.5746 -6.5746 -5.3775 -5.3775 -5.3761 -5.3761 1.2351 1.2351 2.1208 2.1208 2.1350 2.1350 2.9098 2.9098 k = 0.3333 0.5774 0.0122 ( 2967 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1558 -9.1558 -9.1558 -9.1558 -7.0054 -7.0054 -6.9162 -6.9162 -6.9056 -6.9056 -6.5751 -6.5751 -5.3782 -5.3782 -5.3768 -5.3768 1.2365 1.2365 2.1211 2.1211 2.1352 2.1352 2.9076 2.9076 k = 0.3333 0.5774 0.0244 ( 2967 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1563 -9.1563 -9.1563 -9.1563 -7.0043 -7.0043 -6.9141 -6.9141 -6.9036 -6.9036 -6.5765 -6.5765 -5.3800 -5.3800 -5.3787 -5.3787 1.2408 1.2408 2.1219 2.1219 2.1360 2.1360 2.9014 2.9014 k = 0.3333 0.5774 0.0366 ( 2961 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1570 -9.1570 -9.1570 -9.1570 -7.0023 -7.0023 -6.9108 -6.9108 -6.9002 -6.9002 -6.5788 -6.5788 -5.3831 -5.3831 -5.3818 -5.3818 1.2479 1.2479 2.1233 2.1233 2.1374 2.1374 2.8911 2.8911 k = 0.3333 0.5774 0.0489 ( 2943 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1581 -9.1581 -9.1581 -9.1581 -6.9996 -6.9996 -6.9062 -6.9062 -6.8956 -6.8956 -6.5821 -6.5821 -5.3874 -5.3874 -5.3860 -5.3860 1.2580 1.2580 2.1253 2.1253 2.1395 2.1395 2.8772 2.8772 k = 0.3333 0.5774 0.0611 ( 2946 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1595 -9.1595 -9.1595 -9.1595 -6.9962 -6.9962 -6.9003 -6.9003 -6.8897 -6.8897 -6.5863 -6.5863 -5.3928 -5.3928 -5.3915 -5.3915 1.2707 1.2707 2.1277 2.1277 2.1419 2.1419 2.8590 2.8590 k = 0.3333 0.5774 0.0733 ( 2946 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1611 -9.1611 -9.1611 -9.1611 -6.9920 -6.9920 -6.8933 -6.8933 -6.8827 -6.8827 -6.5913 -6.5913 -5.3993 -5.3993 -5.3980 -5.3980 1.2863 1.2863 2.1306 2.1306 2.1447 2.1447 2.8372 2.8372 k = 0.3333 0.5774 0.0855 ( 2949 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1629 -9.1629 -9.1629 -9.1629 -6.9871 -6.9871 -6.8853 -6.8853 -6.8746 -6.8746 -6.5974 -6.5974 -5.4067 -5.4067 -5.4055 -5.4055 1.3045 1.3045 2.1338 2.1338 2.1480 2.1480 2.8117 2.8117 k = 0.3333 0.5774 0.0977 ( 2949 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1649 -9.1649 -9.1649 -9.1649 -6.9815 -6.9815 -6.8763 -6.8763 -6.8656 -6.8656 -6.6041 -6.6041 -5.4151 -5.4151 -5.4139 -5.4139 1.3254 1.3254 2.1374 2.1374 2.1516 2.1516 2.7830 2.7830 k = 0.3333 0.5774 0.1099 ( 2943 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1671 -9.1671 -9.1671 -9.1671 -6.9752 -6.9752 -6.8664 -6.8664 -6.8556 -6.8556 -6.6115 -6.6115 -5.4242 -5.4242 -5.4231 -5.4231 1.3489 1.3489 2.1413 2.1413 2.1555 2.1555 2.7510 2.7510 k = 0.3333 0.5774 0.1221 ( 2949 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1694 -9.1694 -9.1694 -9.1694 -6.9682 -6.9682 -6.8558 -6.8558 -6.8450 -6.8450 -6.6198 -6.6198 -5.4341 -5.4341 -5.4331 -5.4331 1.3749 1.3749 2.1455 2.1455 2.1597 2.1597 2.7162 2.7162 k = 0.3333 0.5774 0.1344 ( 2952 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1718 -9.1718 -9.1717 -9.1717 -6.9605 -6.9605 -6.8446 -6.8446 -6.8337 -6.8337 -6.6288 -6.6288 -5.4446 -5.4446 -5.4436 -5.4436 1.4033 1.4033 2.1498 2.1498 2.1640 2.1640 2.6786 2.6786 k = 0.3333 0.5774 0.1466 ( 2949 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1743 -9.1742 -9.1742 -9.1742 -6.9522 -6.9522 -6.8330 -6.8330 -6.8221 -6.8221 -6.6384 -6.6384 -5.4554 -5.4554 -5.4545 -5.4545 1.4342 1.4342 2.1543 2.1543 2.1685 2.1685 2.6385 2.6385 k = 0.3333 0.5774 0.1588 ( 2958 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1767 -9.1767 -9.1766 -9.1766 -6.9433 -6.9433 -6.8212 -6.8212 -6.8102 -6.8102 -6.6487 -6.6487 -5.4665 -5.4665 -5.4657 -5.4657 1.4672 1.4672 2.1587 2.1587 2.1729 2.1729 2.5963 2.5963 k = 0.3333 0.5774 0.1710 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1791 -9.1791 -9.1790 -9.1790 -6.9339 -6.9339 -6.8093 -6.8093 -6.7983 -6.7983 -6.6596 -6.6596 -5.4776 -5.4776 -5.4769 -5.4769 1.5025 1.5025 2.1632 2.1632 2.1774 2.1774 2.5520 2.5520 k = 0.3333 0.5774 0.1832 ( 2970 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1815 -9.1815 -9.1814 -9.1814 -6.9239 -6.9239 -6.7976 -6.7976 -6.7864 -6.7864 -6.6710 -6.6710 -5.4887 -5.4887 -5.4881 -5.4881 1.5397 1.5397 2.1674 2.1674 2.1816 2.1816 2.5059 2.5059 k = 0.3333 0.5774 0.1954 ( 2970 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1837 -9.1837 -9.1836 -9.1836 -6.9133 -6.9133 -6.7861 -6.7861 -6.7749 -6.7749 -6.6828 -6.6828 -5.4995 -5.4995 -5.4990 -5.4990 1.5790 1.5790 2.1716 2.1716 2.1858 2.1858 2.4584 2.4584 k = 0.3333 0.5774 0.2076 ( 2970 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1858 -9.1858 -9.1857 -9.1857 -6.9023 -6.9023 -6.7752 -6.7752 -6.7639 -6.7639 -6.6950 -6.6950 -5.5098 -5.5098 -5.5094 -5.5094 1.6200 1.6200 2.1755 2.1755 2.1898 2.1898 2.4097 2.4097 k = 0.3333 0.5774 0.2198 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1878 -9.1878 -9.1876 -9.1876 -6.8909 -6.8909 -6.7649 -6.7649 -6.7535 -6.7535 -6.7076 -6.7076 -5.5195 -5.5195 -5.5191 -5.5191 1.6629 1.6629 2.1792 2.1792 2.1934 2.1934 2.3598 2.3598 k = 0.3333 0.5774 0.2321 ( 2970 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1895 -9.1895 -9.1894 -9.1894 -6.8790 -6.8790 -6.7555 -6.7555 -6.7441 -6.7441 -6.7205 -6.7205 -5.5284 -5.5284 -5.5281 -5.5281 1.7073 1.7073 2.1825 2.1825 2.1967 2.1967 2.3092 2.3092 k = 0.3333 0.5774 0.2443 ( 2970 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1910 -9.1910 -9.1909 -9.1909 -6.8668 -6.8668 -6.7472 -6.7472 -6.7358 -6.7358 -6.7335 -6.7335 -5.5361 -5.5361 -5.5359 -5.5359 1.7531 1.7531 2.1854 2.1854 2.1996 2.1996 2.2580 2.2580 k = 0.3333 0.5774 0.2565 ( 2976 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1923 -9.1923 -9.1921 -9.1921 -6.8542 -6.8542 -6.7469 -6.7469 -6.7402 -6.7402 -6.7286 -6.7286 -5.5429 -5.5429 -5.5427 -5.5427 1.8002 1.8002 2.1877 2.1877 2.2018 2.2018 2.2065 2.2065 k = 0.3333 0.5774 0.2687 ( 2979 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1933 -9.1933 -9.1932 -9.1932 -6.8415 -6.8415 -6.7602 -6.7602 -6.7346 -6.7346 -6.7229 -6.7229 -5.5482 -5.5482 -5.5481 -5.5481 1.8485 1.8485 2.1544 2.1544 2.1897 2.1897 2.2040 2.2040 k = 0.3333 0.5774 0.2809 ( 2973 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1941 -9.1941 -9.1939 -9.1939 -6.8285 -6.8285 -6.7736 -6.7736 -6.7304 -6.7304 -6.7188 -6.7188 -5.5521 -5.5521 -5.5521 -5.5521 1.8977 1.8977 2.1025 2.1025 2.1910 2.1910 2.2053 2.2053 k = 0.3333 0.5774 0.2931 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1945 -9.1945 -9.1943 -9.1943 -6.8158 -6.8158 -6.7865 -6.7865 -6.7279 -6.7279 -6.7162 -6.7162 -5.5545 -5.5545 -5.5544 -5.5544 1.9477 1.9477 2.0510 2.0510 2.1919 2.1919 2.2062 2.2062 k = 0.3333 0.5774 0.3053 ( 2964 PWs) bands (ev): -23.1069 -23.1069 -23.1069 -23.1069 -9.1946 -9.1946 -9.1945 -9.1945 -6.8071 -6.8071 -6.7953 -6.7953 -6.7271 -6.7271 -6.7154 -6.7154 -5.5553 -5.5553 -5.5552 -5.5552 1.9924 1.9924 2.0057 2.0057 2.1922 2.1922 2.2065 2.2065 Writing output data file N2.save init_run : 0.06s CPU 0.39s WALL ( 1 calls) electrons : 27.57s CPU 28.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.57s CPU 28.40s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 336 calls) cegterg : 24.31s CPU 24.71s WALL ( 336 calls) Called by sum_band: Called by *egterg: h_psi : 14.66s CPU 15.83s WALL ( 2965 calls) s_psi : 0.39s CPU 0.37s WALL ( 2965 calls) g_psi : 0.03s CPU 0.06s WALL ( 2293 calls) cdiaghg : 9.75s CPU 8.86s WALL ( 2629 calls) cegterg:over : 0.90s CPU 1.01s WALL ( 2293 calls) cegterg:upda : 0.51s CPU 0.68s WALL ( 2293 calls) cegterg:last : 0.25s CPU 0.36s WALL ( 672 calls) cdiaghg:chol : 0.46s CPU 0.46s WALL ( 2629 calls) cdiaghg:inve : 0.19s CPU 0.21s WALL ( 2629 calls) cdiaghg:para : 0.43s CPU 0.53s WALL ( 5258 calls) Called by h_psi: h_psi:vloc : 13.62s CPU 14.76s WALL ( 2965 calls) h_psi:vnl : 1.02s CPU 1.05s WALL ( 2965 calls) add_vuspsi : 0.40s CPU 0.45s WALL ( 2965 calls) General routines calbec : 0.62s CPU 0.59s WALL ( 2965 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.45s CPU 13.64s WALL ( 291364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.10s WALL ( 672 calls) Parallel routines fft_scatter : 6.11s CPU 6.70s WALL ( 291387 calls) PWSCF : 35.22s CPU 46.75s WALL This run was terminated on: 20:56:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=