Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:11 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: ./Ge.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 12 8 2 708 396 64 Max 13 9 3 723 421 83 Sum 451 313 97 25675 14759 2607 bravais-lattice index = 14 lattice parameter (alat) = 7.5404 a.u. unit-cell volume = 1219.6005 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.540366 celldm(2)= 1.000000 celldm(3)= 3.284806 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 3.284806 ) 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 0.304432 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ge 4.00 72.64000 Ge( 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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 ) ( 1.6424030 ) 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= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0033670 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0033670 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0033670 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0033670 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0033670 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0033670 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0033670 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0033670 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0033670 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0033670 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0033670 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0033670 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0033670 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0033670 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0033670 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0033670 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0033670 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0033670 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0033670 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0033670 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0033670 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0033670 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0033670 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0033670 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0033670 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0033670 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0033670 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0033670 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0033670 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0033670 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0033670 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0033670 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0033670 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0033670 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0033670 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0033670 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0033670 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0033670 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033670 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033670 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0033670 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0033670 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0033670 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0033670 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0033670 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0033670 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0033670 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0033670 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033670 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0033670 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0033670 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0033670 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0033670 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0033670 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0033670 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0033670 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0033670 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0033670 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0033670 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0033670 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0033670 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0033670 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0033670 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0033670 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033670 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033670 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0033670 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0033670 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0033670 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0033670 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0033670 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0033670 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0033670 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0033670 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0033670 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0033670 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0033670 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0033670 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0033670 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0033670 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0033670 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0033670 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0033670 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0033670 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0033670 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0033670 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0033670 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0033670 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0033670 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0033670 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0033670 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0033670 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0033670 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0033670 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0033670 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0033670 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0033670 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0033670 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0033670 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0033670 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0033670 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0033670 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0033670 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0033670 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0033670 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0033670 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0033670 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0033670 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0033670 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0033670 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0033670 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0033670 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0033670 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0033670 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0033670 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0033670 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0033670 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0033670 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 131) = ( 0.0000000 0.0000000 0.0126847), wk = 0.0033670 k( 132) = ( 0.0000000 0.0000000 0.0253693), wk = 0.0033670 k( 133) = ( 0.0000000 0.0000000 0.0380540), wk = 0.0033670 k( 134) = ( 0.0000000 0.0000000 0.0507387), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0634233), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0761080), wk = 0.0033670 k( 137) = ( 0.0000000 0.0000000 0.0887927), wk = 0.0033670 k( 138) = ( 0.0000000 0.0000000 0.1014773), wk = 0.0033670 k( 139) = ( 0.0000000 0.0000000 0.1141620), wk = 0.0033670 k( 140) = ( 0.0000000 0.0000000 0.1268467), wk = 0.0033670 k( 141) = ( 0.0000000 0.0000000 0.1395313), wk = 0.0033670 k( 142) = ( 0.0000000 0.0000000 0.1522160), wk = 0.0033670 k( 143) = ( 0.0000000 0.0000000 0.1522160), wk = 0.0033670 k( 144) = ( 0.0108696 0.0062755 0.1522160), wk = 0.0033670 k( 145) = ( 0.0217391 0.0125511 0.1522160), wk = 0.0033670 k( 146) = ( 0.0326087 0.0188266 0.1522160), wk = 0.0033670 k( 147) = ( 0.0434783 0.0251022 0.1522160), wk = 0.0033670 k( 148) = ( 0.0543478 0.0313777 0.1522160), wk = 0.0033670 k( 149) = ( 0.0652174 0.0376533 0.1522160), wk = 0.0033670 k( 150) = ( 0.0760870 0.0439288 0.1522160), wk = 0.0033670 k( 151) = ( 0.0869565 0.0502044 0.1522160), wk = 0.0033670 k( 152) = ( 0.0978261 0.0564799 0.1522160), wk = 0.0033670 k( 153) = ( 0.1086957 0.0627555 0.1522160), wk = 0.0033670 k( 154) = ( 0.1195652 0.0690310 0.1522160), wk = 0.0033670 k( 155) = ( 0.1304348 0.0753066 0.1522160), wk = 0.0033670 k( 156) = ( 0.1413043 0.0815821 0.1522160), wk = 0.0033670 k( 157) = ( 0.1521739 0.0878576 0.1522160), wk = 0.0033670 k( 158) = ( 0.1630435 0.0941332 0.1522160), wk = 0.0033670 k( 159) = ( 0.1739130 0.1004087 0.1522160), wk = 0.0033670 k( 160) = ( 0.1847826 0.1066843 0.1522160), wk = 0.0033670 k( 161) = ( 0.1956522 0.1129598 0.1522160), wk = 0.0033670 k( 162) = ( 0.2065217 0.1192354 0.1522160), wk = 0.0033670 k( 163) = ( 0.2173913 0.1255109 0.1522160), wk = 0.0033670 k( 164) = ( 0.2282609 0.1317865 0.1522160), wk = 0.0033670 k( 165) = ( 0.2391304 0.1380620 0.1522160), wk = 0.0033670 k( 166) = ( 0.2500000 0.1443376 0.1522160), wk = 0.0033670 k( 167) = ( 0.2608696 0.1506131 0.1522160), wk = 0.0033670 k( 168) = ( 0.2717391 0.1568887 0.1522160), wk = 0.0033670 k( 169) = ( 0.2826087 0.1631642 0.1522160), wk = 0.0033670 k( 170) = ( 0.2934783 0.1694398 0.1522160), wk = 0.0033670 k( 171) = ( 0.3043478 0.1757153 0.1522160), wk = 0.0033670 k( 172) = ( 0.3152174 0.1819908 0.1522160), wk = 0.0033670 k( 173) = ( 0.3260870 0.1882664 0.1522160), wk = 0.0033670 k( 174) = ( 0.3369565 0.1945419 0.1522160), wk = 0.0033670 k( 175) = ( 0.3478261 0.2008175 0.1522160), wk = 0.0033670 k( 176) = ( 0.3586956 0.2070930 0.1522160), wk = 0.0033670 k( 177) = ( 0.3695652 0.2133686 0.1522160), wk = 0.0033670 k( 178) = ( 0.3804348 0.2196441 0.1522160), wk = 0.0033670 k( 179) = ( 0.3913044 0.2259197 0.1522160), wk = 0.0033670 k( 180) = ( 0.4021739 0.2321952 0.1522160), wk = 0.0033670 k( 181) = ( 0.4130435 0.2384708 0.1522160), wk = 0.0033670 k( 182) = ( 0.4239130 0.2447463 0.1522160), wk = 0.0033670 k( 183) = ( 0.4347826 0.2510219 0.1522160), wk = 0.0033670 k( 184) = ( 0.4456522 0.2572974 0.1522160), wk = 0.0033670 k( 185) = ( 0.4565217 0.2635729 0.1522160), wk = 0.0033670 k( 186) = ( 0.4673913 0.2698485 0.1522160), wk = 0.0033670 k( 187) = ( 0.4782609 0.2761240 0.1522160), wk = 0.0033670 k( 188) = ( 0.4891304 0.2823996 0.1522160), wk = 0.0033670 k( 189) = ( 0.5000000 0.2886751 0.1522160), wk = 0.0033670 k( 190) = ( 0.5000000 0.2886751 0.1522160), wk = 0.0033670 k( 191) = ( 0.4938272 0.2993668 0.1522160), wk = 0.0033670 k( 192) = ( 0.4876543 0.3100585 0.1522160), wk = 0.0033670 k( 193) = ( 0.4814815 0.3207502 0.1522160), wk = 0.0033670 k( 194) = ( 0.4753086 0.3314418 0.1522160), wk = 0.0033670 k( 195) = ( 0.4691358 0.3421335 0.1522160), wk = 0.0033670 k( 196) = ( 0.4629630 0.3528252 0.1522160), wk = 0.0033670 k( 197) = ( 0.4567901 0.3635168 0.1522160), wk = 0.0033670 k( 198) = ( 0.4506173 0.3742085 0.1522160), wk = 0.0033670 k( 199) = ( 0.4444444 0.3849002 0.1522160), wk = 0.0033670 k( 200) = ( 0.4382716 0.3955918 0.1522160), wk = 0.0033670 k( 201) = ( 0.4320988 0.4062835 0.1522160), wk = 0.0033670 k( 202) = ( 0.4259259 0.4169752 0.1522160), wk = 0.0033670 k( 203) = ( 0.4197531 0.4276669 0.1522160), wk = 0.0033670 k( 204) = ( 0.4135802 0.4383585 0.1522160), wk = 0.0033670 k( 205) = ( 0.4074074 0.4490502 0.1522160), wk = 0.0033670 k( 206) = ( 0.4012346 0.4597419 0.1522160), wk = 0.0033670 k( 207) = ( 0.3950617 0.4704335 0.1522160), wk = 0.0033670 k( 208) = ( 0.3888889 0.4811252 0.1522160), wk = 0.0033670 k( 209) = ( 0.3827160 0.4918169 0.1522160), wk = 0.0033670 k( 210) = ( 0.3765432 0.5025086 0.1522160), wk = 0.0033670 k( 211) = ( 0.3703704 0.5132002 0.1522160), wk = 0.0033670 k( 212) = ( 0.3641975 0.5238919 0.1522160), wk = 0.0033670 k( 213) = ( 0.3580247 0.5345836 0.1522160), wk = 0.0033670 k( 214) = ( 0.3518519 0.5452753 0.1522160), wk = 0.0033670 k( 215) = ( 0.3456790 0.5559669 0.1522160), wk = 0.0033670 k( 216) = ( 0.3395062 0.5666586 0.1522160), wk = 0.0033670 k( 217) = ( 0.3333333 0.5773503 0.1522160), wk = 0.0033670 k( 218) = ( 0.3333333 0.5773503 0.1522160), wk = 0.0033670 k( 219) = ( 0.3270440 0.5664569 0.1522160), wk = 0.0033670 k( 220) = ( 0.3207547 0.5555635 0.1522160), wk = 0.0033670 k( 221) = ( 0.3144654 0.5446701 0.1522160), wk = 0.0033670 k( 222) = ( 0.3081761 0.5337767 0.1522160), wk = 0.0033670 k( 223) = ( 0.3018868 0.5228833 0.1522160), wk = 0.0033670 k( 224) = ( 0.2955975 0.5119899 0.1522160), wk = 0.0033670 k( 225) = ( 0.2893082 0.5010965 0.1522160), wk = 0.0033670 k( 226) = ( 0.2830189 0.4902031 0.1522160), wk = 0.0033670 k( 227) = ( 0.2767296 0.4793097 0.1522160), wk = 0.0033670 k( 228) = ( 0.2704402 0.4684163 0.1522160), wk = 0.0033670 k( 229) = ( 0.2641509 0.4575228 0.1522160), wk = 0.0033670 k( 230) = ( 0.2578616 0.4466295 0.1522160), wk = 0.0033670 k( 231) = ( 0.2515723 0.4357361 0.1522160), wk = 0.0033670 k( 232) = ( 0.2452830 0.4248427 0.1522160), wk = 0.0033670 k( 233) = ( 0.2389937 0.4139492 0.1522160), wk = 0.0033670 k( 234) = ( 0.2327044 0.4030558 0.1522160), wk = 0.0033670 k( 235) = ( 0.2264151 0.3921624 0.1522160), wk = 0.0033670 k( 236) = ( 0.2201258 0.3812691 0.1522160), wk = 0.0033670 k( 237) = ( 0.2138365 0.3703756 0.1522160), wk = 0.0033670 k( 238) = ( 0.2075472 0.3594822 0.1522160), wk = 0.0033670 k( 239) = ( 0.2012579 0.3485888 0.1522160), wk = 0.0033670 k( 240) = ( 0.1949685 0.3376954 0.1522160), wk = 0.0033670 k( 241) = ( 0.1886792 0.3268020 0.1522160), wk = 0.0033670 k( 242) = ( 0.1823899 0.3159086 0.1522160), wk = 0.0033670 k( 243) = ( 0.1761006 0.3050152 0.1522160), wk = 0.0033670 k( 244) = ( 0.1698113 0.2941218 0.1522160), wk = 0.0033670 k( 245) = ( 0.1635220 0.2832284 0.1522160), wk = 0.0033670 k( 246) = ( 0.1572327 0.2723350 0.1522160), wk = 0.0033670 k( 247) = ( 0.1509434 0.2614416 0.1522160), wk = 0.0033670 k( 248) = ( 0.1446541 0.2505482 0.1522160), wk = 0.0033670 k( 249) = ( 0.1383648 0.2396548 0.1522160), wk = 0.0033670 k( 250) = ( 0.1320755 0.2287614 0.1522160), wk = 0.0033670 k( 251) = ( 0.1257862 0.2178680 0.1522160), wk = 0.0033670 k( 252) = ( 0.1194969 0.2069746 0.1522160), wk = 0.0033670 k( 253) = ( 0.1132076 0.1960812 0.1522160), wk = 0.0033670 k( 254) = ( 0.1069182 0.1851878 0.1522160), wk = 0.0033670 k( 255) = ( 0.1006289 0.1742944 0.1522160), wk = 0.0033670 k( 256) = ( 0.0943396 0.1634010 0.1522160), wk = 0.0033670 k( 257) = ( 0.0880503 0.1525076 0.1522160), wk = 0.0033670 k( 258) = ( 0.0817610 0.1416142 0.1522160), wk = 0.0033670 k( 259) = ( 0.0754717 0.1307208 0.1522160), wk = 0.0033670 k( 260) = ( 0.0691824 0.1198274 0.1522160), wk = 0.0033670 k( 261) = ( 0.0628931 0.1089340 0.1522160), wk = 0.0033670 k( 262) = ( 0.0566038 0.0980406 0.1522160), wk = 0.0033670 k( 263) = ( 0.0503145 0.0871472 0.1522160), wk = 0.0033670 k( 264) = ( 0.0440252 0.0762538 0.1522160), wk = 0.0033670 k( 265) = ( 0.0377359 0.0653604 0.1522160), wk = 0.0033670 k( 266) = ( 0.0314465 0.0544670 0.1522160), wk = 0.0033670 k( 267) = ( 0.0251572 0.0435736 0.1522160), wk = 0.0033670 k( 268) = ( 0.0188679 0.0326802 0.1522160), wk = 0.0033670 k( 269) = ( 0.0125786 0.0217868 0.1522160), wk = 0.0033670 k( 270) = ( 0.0062893 0.0108934 0.1522160), wk = 0.0033670 k( 271) = ( 0.0000000 0.0000000 0.1522160), wk = 0.0033670 k( 272) = ( 0.5000000 0.2886751 0.1522160), wk = 0.0033670 k( 273) = ( 0.5000000 0.2886751 0.1395313), wk = 0.0033670 k( 274) = ( 0.5000000 0.2886751 0.1268467), wk = 0.0033670 k( 275) = ( 0.5000000 0.2886751 0.1141620), wk = 0.0033670 k( 276) = ( 0.5000000 0.2886751 0.1014773), wk = 0.0033670 k( 277) = ( 0.5000000 0.2886751 0.0887927), wk = 0.0033670 k( 278) = ( 0.5000000 0.2886751 0.0761080), wk = 0.0033670 k( 279) = ( 0.5000000 0.2886751 0.0634233), wk = 0.0033670 k( 280) = ( 0.5000000 0.2886751 0.0507387), wk = 0.0033670 k( 281) = ( 0.5000000 0.2886751 0.0380540), wk = 0.0033670 k( 282) = ( 0.5000000 0.2886751 0.0253693), wk = 0.0033670 k( 283) = ( 0.5000000 0.2886751 0.0126847), wk = 0.0033670 k( 284) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033670 k( 285) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033670 k( 286) = ( 0.3333333 0.5773503 0.0126847), wk = 0.0033670 k( 287) = ( 0.3333333 0.5773503 0.0253693), wk = 0.0033670 k( 288) = ( 0.3333333 0.5773503 0.0380540), wk = 0.0033670 k( 289) = ( 0.3333333 0.5773503 0.0507387), wk = 0.0033670 k( 290) = ( 0.3333333 0.5773503 0.0634233), wk = 0.0033670 k( 291) = ( 0.3333333 0.5773503 0.0761080), wk = 0.0033670 k( 292) = ( 0.3333333 0.5773503 0.0887927), wk = 0.0033670 k( 293) = ( 0.3333333 0.5773503 0.1014773), wk = 0.0033670 k( 294) = ( 0.3333333 0.5773503 0.1141620), wk = 0.0033670 k( 295) = ( 0.3333333 0.5773503 0.1268467), wk = 0.0033670 k( 296) = ( 0.3333333 0.5773503 0.1395313), wk = 0.0033670 k( 297) = ( 0.3333333 0.5773503 0.1522160), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0033670 k( 3) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0326087 -0.0000000 0.0000000), wk = 0.0033670 k( 5) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0033670 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0760870 0.0000000 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0033670 k( 10) = ( 0.0978261 0.0000000 -0.0000000), wk = 0.0033670 k( 11) = ( 0.1086957 0.0000000 -0.0000000), wk = 0.0033670 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0033670 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0033670 k( 14) = ( 0.1413043 0.0000000 -0.0000000), wk = 0.0033670 k( 15) = ( 0.1521739 0.0000000 -0.0000000), wk = 0.0033670 k( 16) = ( 0.1630435 0.0000000 -0.0000000), wk = 0.0033670 k( 17) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0033670 k( 18) = ( 0.1847826 0.0000000 -0.0000000), wk = 0.0033670 k( 19) = ( 0.1956522 0.0000000 -0.0000000), wk = 0.0033670 k( 20) = ( 0.2065217 0.0000000 -0.0000000), wk = 0.0033670 k( 21) = ( 0.2173913 0.0000000 -0.0000000), wk = 0.0033670 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0033670 k( 23) = ( 0.2391304 0.0000000 -0.0000000), wk = 0.0033670 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0033670 k( 25) = ( 0.2608696 0.0000000 -0.0000000), wk = 0.0033670 k( 26) = ( 0.2717391 -0.0000000 -0.0000000), wk = 0.0033670 k( 27) = ( 0.2826087 0.0000000 -0.0000000), wk = 0.0033670 k( 28) = ( 0.2934783 0.0000000 -0.0000000), wk = 0.0033670 k( 29) = ( 0.3043478 0.0000000 -0.0000000), wk = 0.0033670 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0033670 k( 31) = ( 0.3260870 0.0000000 -0.0000000), wk = 0.0033670 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0033670 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0033670 k( 34) = ( 0.3586956 0.0000000 -0.0000000), wk = 0.0033670 k( 35) = ( 0.3695652 0.0000000 -0.0000000), wk = 0.0033670 k( 36) = ( 0.3804348 0.0000000 -0.0000000), wk = 0.0033670 k( 37) = ( 0.3913044 0.0000000 -0.0000000), wk = 0.0033670 k( 38) = ( 0.4021739 0.0000000 -0.0000000), wk = 0.0033670 k( 39) = ( 0.4130435 0.0000000 -0.0000000), wk = 0.0033670 k( 40) = ( 0.4239130 0.0000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.4347826 0.0000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.4456522 0.0000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0033670 k( 44) = ( 0.4673913 0.0000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.4782609 0.0000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.4891304 0.0000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033670 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0033670 k( 50) = ( 0.4876543 0.0246914 0.0000000), wk = 0.0033670 k( 51) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0033670 k( 52) = ( 0.4753086 0.0493827 -0.0000000), wk = 0.0033670 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0033670 k( 54) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0033670 k( 55) = ( 0.4567901 0.0864198 -0.0000000), wk = 0.0033670 k( 56) = ( 0.4506173 0.0987654 -0.0000000), wk = 0.0033670 k( 57) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0033670 k( 58) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0033670 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0033670 k( 60) = ( 0.4259259 0.1481482 0.0000000), wk = 0.0033670 k( 61) = ( 0.4197531 0.1604938 0.0000000), wk = 0.0033670 k( 62) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0033670 k( 63) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0033670 k( 64) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0033670 k( 65) = ( 0.3950617 0.2098765 0.0000000), wk = 0.0033670 k( 66) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3827160 0.2345679 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0033670 k( 69) = ( 0.3703704 0.2592593 0.0000000), wk = 0.0033670 k( 70) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0033670 k( 71) = ( 0.3580247 0.2839506 -0.0000000), wk = 0.0033670 k( 72) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0033670 k( 73) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0033670 k( 74) = ( 0.3395062 0.3209877 -0.0000000), wk = 0.0033670 k( 75) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 77) = ( 0.3270440 0.3270440 0.0000000), wk = 0.0033670 k( 78) = ( 0.3207547 0.3207547 0.0000000), wk = 0.0033670 k( 79) = ( 0.3144654 0.3144654 0.0000000), wk = 0.0033670 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0033670 k( 81) = ( 0.3018868 0.3018868 -0.0000000), wk = 0.0033670 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0033670 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0033670 k( 84) = ( 0.2830189 0.2830189 -0.0000000), wk = 0.0033670 k( 85) = ( 0.2767296 0.2767296 -0.0000000), wk = 0.0033670 k( 86) = ( 0.2704402 0.2704402 -0.0000000), wk = 0.0033670 k( 87) = ( 0.2641509 0.2641509 -0.0000000), wk = 0.0033670 k( 88) = ( 0.2578616 0.2578616 0.0000000), wk = 0.0033670 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0033670 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0033670 k( 91) = ( 0.2389937 0.2389937 -0.0000000), wk = 0.0033670 k( 92) = ( 0.2327044 0.2327044 0.0000000), wk = 0.0033670 k( 93) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0033670 k( 94) = ( 0.2201258 0.2201258 0.0000000), wk = 0.0033670 k( 95) = ( 0.2138365 0.2138365 0.0000000), wk = 0.0033670 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0033670 k( 97) = ( 0.2012579 0.2012579 -0.0000000), wk = 0.0033670 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0033670 k( 99) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0033670 k( 100) = ( 0.1823899 0.1823899 -0.0000000), wk = 0.0033670 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0033670 k( 102) = ( 0.1698113 0.1698113 0.0000000), wk = 0.0033670 k( 103) = ( 0.1635220 0.1635220 -0.0000000), wk = 0.0033670 k( 104) = ( 0.1572327 0.1572327 -0.0000000), wk = 0.0033670 k( 105) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0033670 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0033670 k( 107) = ( 0.1383648 0.1383648 -0.0000000), wk = 0.0033670 k( 108) = ( 0.1320755 0.1320755 -0.0000000), wk = 0.0033670 k( 109) = ( 0.1257862 0.1257862 -0.0000000), wk = 0.0033670 k( 110) = ( 0.1194969 0.1194969 -0.0000000), wk = 0.0033670 k( 111) = ( 0.1132076 0.1132076 -0.0000000), wk = 0.0033670 k( 112) = ( 0.1069182 0.1069182 0.0000000), wk = 0.0033670 k( 113) = ( 0.1006289 0.1006289 -0.0000000), wk = 0.0033670 k( 114) = ( 0.0943396 0.0943396 0.0000000), wk = 0.0033670 k( 115) = ( 0.0880503 0.0880503 -0.0000000), wk = 0.0033670 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0033670 k( 117) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0033670 k( 118) = ( 0.0691824 0.0691824 -0.0000000), wk = 0.0033670 k( 119) = ( 0.0628931 0.0628931 -0.0000000), wk = 0.0033670 k( 120) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0033670 k( 121) = ( 0.0503145 0.0503145 -0.0000000), wk = 0.0033670 k( 122) = ( 0.0440252 0.0440252 -0.0000000), wk = 0.0033670 k( 123) = ( 0.0377359 0.0377359 -0.0000000), wk = 0.0033670 k( 124) = ( 0.0314465 0.0314465 -0.0000000), wk = 0.0033670 k( 125) = ( 0.0251572 0.0251572 -0.0000000), wk = 0.0033670 k( 126) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0033670 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0033670 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0033670 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 131) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0033670 k( 132) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0033670 k( 133) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033670 k( 134) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033670 k( 137) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0033670 k( 138) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033670 k( 139) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033670 k( 140) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0033670 k( 141) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0033670 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033670 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033670 k( 144) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0033670 k( 145) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0033670 k( 146) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0033670 k( 147) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0033670 k( 148) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0033670 k( 149) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0033670 k( 150) = ( 0.0760870 0.0000000 0.5000000), wk = 0.0033670 k( 151) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0033670 k( 152) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0033670 k( 153) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0033670 k( 154) = ( 0.1195652 0.0000000 0.5000000), wk = 0.0033670 k( 155) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0033670 k( 156) = ( 0.1413043 0.0000000 0.5000000), wk = 0.0033670 k( 157) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0033670 k( 158) = ( 0.1630435 0.0000000 0.5000000), wk = 0.0033670 k( 159) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0033670 k( 160) = ( 0.1847826 0.0000000 0.5000000), wk = 0.0033670 k( 161) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0033670 k( 162) = ( 0.2065217 0.0000000 0.5000000), wk = 0.0033670 k( 163) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0033670 k( 164) = ( 0.2282609 0.0000000 0.5000000), wk = 0.0033670 k( 165) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0033670 k( 166) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0033670 k( 167) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0033670 k( 168) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0033670 k( 169) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0033670 k( 170) = ( 0.2934783 0.0000000 0.5000000), wk = 0.0033670 k( 171) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0033670 k( 172) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0033670 k( 173) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0033670 k( 174) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0033670 k( 175) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0033670 k( 176) = ( 0.3586956 0.0000000 0.5000000), wk = 0.0033670 k( 177) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0033670 k( 178) = ( 0.3804348 0.0000000 0.5000000), wk = 0.0033670 k( 179) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0033670 k( 180) = ( 0.4021739 0.0000000 0.5000000), wk = 0.0033670 k( 181) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0033670 k( 182) = ( 0.4239130 0.0000000 0.5000000), wk = 0.0033670 k( 183) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0033670 k( 184) = ( 0.4456522 0.0000000 0.5000000), wk = 0.0033670 k( 185) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0033670 k( 186) = ( 0.4673913 0.0000000 0.5000000), wk = 0.0033670 k( 187) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0033670 k( 188) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0033670 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033670 k( 190) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033670 k( 191) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0033670 k( 192) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0033670 k( 193) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0033670 k( 194) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0033670 k( 195) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0033670 k( 196) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0033670 k( 197) = ( 0.4567901 0.0864198 0.5000000), wk = 0.0033670 k( 198) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0033670 k( 199) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033670 k( 200) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0033670 k( 201) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0033670 k( 202) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0033670 k( 203) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0033670 k( 204) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0033670 k( 205) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0033670 k( 206) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0033670 k( 207) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0033670 k( 208) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033670 k( 209) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0033670 k( 210) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0033670 k( 211) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0033670 k( 212) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0033670 k( 213) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0033670 k( 214) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0033670 k( 215) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0033670 k( 216) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0033670 k( 217) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033670 k( 218) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033670 k( 219) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0033670 k( 220) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0033670 k( 221) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0033670 k( 222) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0033670 k( 223) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0033670 k( 224) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0033670 k( 225) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0033670 k( 226) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0033670 k( 227) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0033670 k( 228) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0033670 k( 229) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0033670 k( 230) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0033670 k( 231) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0033670 k( 232) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0033670 k( 233) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0033670 k( 234) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0033670 k( 235) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0033670 k( 236) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0033670 k( 237) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0033670 k( 238) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0033670 k( 239) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0033670 k( 240) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0033670 k( 241) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0033670 k( 242) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0033670 k( 243) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0033670 k( 244) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0033670 k( 245) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0033670 k( 246) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0033670 k( 247) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0033670 k( 248) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0033670 k( 249) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0033670 k( 250) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0033670 k( 251) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0033670 k( 252) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0033670 k( 253) = ( 0.1132076 0.1132076 0.5000000), wk = 0.0033670 k( 254) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0033670 k( 255) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0033670 k( 256) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0033670 k( 257) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0033670 k( 258) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0033670 k( 259) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0033670 k( 260) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0033670 k( 261) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0033670 k( 262) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0033670 k( 263) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0033670 k( 264) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0033670 k( 265) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0033670 k( 266) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0033670 k( 267) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0033670 k( 268) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0033670 k( 269) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0033670 k( 270) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0033670 k( 271) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033670 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033670 k( 273) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0033670 k( 274) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0033670 k( 275) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0033670 k( 276) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0033670 k( 277) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0033670 k( 278) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0033670 k( 279) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0033670 k( 280) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0033670 k( 281) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0033670 k( 282) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0033670 k( 283) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0033670 k( 284) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033670 k( 285) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 286) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0033670 k( 287) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0033670 k( 288) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0033670 k( 289) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0033670 k( 290) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0033670 k( 291) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0033670 k( 292) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0033670 k( 293) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 294) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0033670 k( 295) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0033670 k( 296) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0033670 k( 297) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033670 Dense grid: 25675 G-vectors FFT dimensions: ( 25, 25, 90) Smooth grid: 14759 G-vectors FFT dimensions: ( 24, 24, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 124, 40) NL pseudopotentials 0.11 Mb ( 62, 112) Each V/rho on FFT grid 0.03 Mb ( 1875) Each G-vector array 0.01 Mb ( 719) G-vector shells 0.00 Mb ( 332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 124, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) The potential is recalculated from file : ./Ge.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 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 1.5 secs Computing kpt #: 6 total cpu time spent up to now is 1.6 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.3 secs Computing kpt #: 11 total cpu time spent up to now is 2.5 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.8 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.9 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.3 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.7 secs Computing kpt #: 23 total cpu time spent up to now is 4.9 secs Computing kpt #: 24 total cpu time spent up to now is 5.1 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.4 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.8 secs Computing kpt #: 29 total cpu time spent up to now is 5.9 secs Computing kpt #: 30 total cpu time spent up to now is 6.1 secs Computing kpt #: 31 total cpu time spent up to now is 6.3 secs Computing kpt #: 32 total cpu time spent up to now is 6.4 secs Computing kpt #: 33 total cpu time spent up to now is 6.6 secs Computing kpt #: 34 total cpu time spent up to now is 6.8 secs Computing kpt #: 35 total cpu time spent up to now is 6.9 secs Computing kpt #: 36 total cpu time spent up to now is 7.1 secs Computing kpt #: 37 total cpu time spent up to now is 7.3 secs Computing kpt #: 38 total cpu time spent up to now is 7.6 secs Computing kpt #: 39 total cpu time spent up to now is 7.8 secs Computing kpt #: 40 total cpu time spent up to now is 8.0 secs Computing kpt #: 41 total cpu time spent up to now is 8.3 secs Computing kpt #: 42 total cpu time spent up to now is 8.5 secs Computing kpt #: 43 total cpu time spent up to now is 8.7 secs Computing kpt #: 44 total cpu time spent up to now is 8.9 secs Computing kpt #: 45 total cpu time spent up to now is 9.1 secs Computing kpt #: 46 total cpu time spent up to now is 9.2 secs Computing kpt #: 47 total cpu time spent up to now is 9.4 secs Computing kpt #: 48 total cpu time spent up to now is 9.6 secs Computing kpt #: 49 total cpu time spent up to now is 9.7 secs Computing kpt #: 50 total cpu time spent up to now is 9.9 secs Computing kpt #: 51 total cpu time spent up to now is 10.1 secs Computing kpt #: 52 total cpu time spent up to now is 10.2 secs Computing kpt #: 53 total cpu time spent up to now is 10.4 secs Computing kpt #: 54 total cpu time spent up to now is 10.6 secs Computing kpt #: 55 total cpu time spent up to now is 10.8 secs Computing kpt #: 56 total cpu time spent up to now is 10.9 secs Computing kpt #: 57 total cpu time spent up to now is 11.1 secs Computing kpt #: 58 total cpu time spent up to now is 11.3 secs Computing kpt #: 59 total cpu time spent up to now is 11.6 secs Computing kpt #: 60 total cpu time spent up to now is 11.8 secs Computing kpt #: 61 total cpu time spent up to now is 12.3 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.8 secs Computing kpt #: 64 total cpu time spent up to now is 13.1 secs Computing kpt #: 65 total cpu time spent up to now is 13.3 secs Computing kpt #: 66 total cpu time spent up to now is 13.5 secs Computing kpt #: 67 total cpu time spent up to now is 13.7 secs Computing kpt #: 68 total cpu time spent up to now is 13.9 secs Computing kpt #: 69 total cpu time spent up to now is 14.1 secs Computing kpt #: 70 total cpu time spent up to now is 14.3 secs Computing kpt #: 71 total cpu time spent up to now is 14.5 secs Computing kpt #: 72 total cpu time spent up to now is 14.7 secs Computing kpt #: 73 total cpu time spent up to now is 14.8 secs Computing kpt #: 74 total cpu time spent up to now is 15.0 secs Computing kpt #: 75 total cpu time spent up to now is 15.2 secs Computing kpt #: 76 total cpu time spent up to now is 15.5 secs Computing kpt #: 77 total cpu time spent up to now is 15.7 secs Computing kpt #: 78 total cpu time spent up to now is 15.9 secs Computing kpt #: 79 total cpu time spent up to now is 16.0 secs Computing kpt #: 80 total cpu time spent up to now is 16.2 secs Computing kpt #: 81 total cpu time spent up to now is 16.4 secs Computing kpt #: 82 total cpu time spent up to now is 16.6 secs Computing kpt #: 83 total cpu time spent up to now is 16.8 secs Computing kpt #: 84 total cpu time spent up to now is 17.0 secs Computing kpt #: 85 total cpu time spent up to now is 17.2 secs Computing kpt #: 86 total cpu time spent up to now is 17.4 secs Computing kpt #: 87 total cpu time spent up to now is 17.6 secs Computing kpt #: 88 total cpu time spent up to now is 17.8 secs Computing kpt #: 89 total cpu time spent up to now is 18.0 secs Computing kpt #: 90 total cpu time spent up to now is 18.2 secs Computing kpt #: 91 total cpu time spent up to now is 18.4 secs Computing kpt #: 92 total cpu time spent up to now is 18.6 secs Computing kpt #: 93 total cpu time spent up to now is 18.8 secs Computing kpt #: 94 total cpu time spent up to now is 19.0 secs Computing kpt #: 95 total cpu time spent up to now is 19.2 secs Computing kpt #: 96 total cpu time spent up to now is 19.4 secs Computing kpt #: 97 total cpu time spent up to now is 19.7 secs Computing kpt #: 98 total cpu time spent up to now is 19.9 secs Computing kpt #: 99 total cpu time spent up to now is 20.2 secs Computing kpt #: 100 total cpu time spent up to now is 20.4 secs Computing kpt #: 101 total cpu time spent up to now is 20.7 secs Computing kpt #: 102 total cpu time spent up to now is 21.0 secs Computing kpt #: 103 total cpu time spent up to now is 21.2 secs Computing kpt #: 104 total cpu time spent up to now is 21.4 secs Computing kpt #: 105 total cpu time spent up to now is 21.6 secs Computing kpt #: 106 total cpu time spent up to now is 21.8 secs Computing kpt #: 107 total cpu time spent up to now is 22.0 secs Computing kpt #: 108 total cpu time spent up to now is 22.2 secs Computing kpt #: 109 total cpu time spent up to now is 22.4 secs Computing kpt #: 110 total cpu time spent up to now is 22.7 secs Computing kpt #: 111 total cpu time spent up to now is 23.0 secs Computing kpt #: 112 total cpu time spent up to now is 23.2 secs Computing kpt #: 113 total cpu time spent up to now is 23.5 secs Computing kpt #: 114 total cpu time spent up to now is 23.7 secs Computing kpt #: 115 total cpu time spent up to now is 23.9 secs Computing kpt #: 116 total cpu time spent up to now is 24.1 secs Computing kpt #: 117 total cpu time spent up to now is 24.3 secs Computing kpt #: 118 total cpu time spent up to now is 24.5 secs Computing kpt #: 119 total cpu time spent up to now is 24.6 secs Computing kpt #: 120 total cpu time spent up to now is 24.8 secs Computing kpt #: 121 total cpu time spent up to now is 25.0 secs Computing kpt #: 122 total cpu time spent up to now is 25.1 secs Computing kpt #: 123 total cpu time spent up to now is 25.3 secs Computing kpt #: 124 total cpu time spent up to now is 25.4 secs Computing kpt #: 125 total cpu time spent up to now is 25.6 secs Computing kpt #: 126 total cpu time spent up to now is 25.7 secs Computing kpt #: 127 total cpu time spent up to now is 25.9 secs Computing kpt #: 128 total cpu time spent up to now is 26.0 secs Computing kpt #: 129 total cpu time spent up to now is 26.1 secs Computing kpt #: 130 total cpu time spent up to now is 26.3 secs Computing kpt #: 131 total cpu time spent up to now is 26.4 secs Computing kpt #: 132 total cpu time spent up to now is 26.5 secs Computing kpt #: 133 total cpu time spent up to now is 26.7 secs Computing kpt #: 134 total cpu time spent up to now is 26.8 secs Computing kpt #: 135 total cpu time spent up to now is 27.0 secs Computing kpt #: 136 total cpu time spent up to now is 27.1 secs Computing kpt #: 137 total cpu time spent up to now is 27.3 secs Computing kpt #: 138 total cpu time spent up to now is 27.4 secs Computing kpt #: 139 total cpu time spent up to now is 27.6 secs Computing kpt #: 140 total cpu time spent up to now is 27.7 secs Computing kpt #: 141 total cpu time spent up to now is 27.9 secs Computing kpt #: 142 total cpu time spent up to now is 28.0 secs Computing kpt #: 143 total cpu time spent up to now is 28.2 secs Computing kpt #: 144 total cpu time spent up to now is 28.3 secs Computing kpt #: 145 total cpu time spent up to now is 28.5 secs Computing kpt #: 146 total cpu time spent up to now is 28.6 secs Computing kpt #: 147 total cpu time spent up to now is 28.8 secs Computing kpt #: 148 total cpu time spent up to now is 29.0 secs Computing kpt #: 149 total cpu time spent up to now is 29.1 secs Computing kpt #: 150 total cpu time spent up to now is 29.3 secs Computing kpt #: 151 total cpu time spent up to now is 29.5 secs Computing kpt #: 152 total cpu time spent up to now is 29.7 secs Computing kpt #: 153 total cpu time spent up to now is 29.9 secs Computing kpt #: 154 total cpu time spent up to now is 30.1 secs Computing kpt #: 155 total cpu time spent up to now is 30.3 secs Computing kpt #: 156 total cpu time spent up to now is 30.5 secs Computing kpt #: 157 total cpu time spent up to now is 30.7 secs Computing kpt #: 158 total cpu time spent up to now is 30.9 secs Computing kpt #: 159 total cpu time spent up to now is 31.0 secs Computing kpt #: 160 total cpu time spent up to now is 31.2 secs Computing kpt #: 161 total cpu time spent up to now is 31.4 secs Computing kpt #: 162 total cpu time spent up to now is 31.6 secs Computing kpt #: 163 total cpu time spent up to now is 31.7 secs Computing kpt #: 164 total cpu time spent up to now is 31.9 secs Computing kpt #: 165 total cpu time spent up to now is 32.0 secs Computing kpt #: 166 total cpu time spent up to now is 32.2 secs Computing kpt #: 167 total cpu time spent up to now is 32.4 secs Computing kpt #: 168 total cpu time spent up to now is 32.5 secs Computing kpt #: 169 total cpu time spent up to now is 32.7 secs Computing kpt #: 170 total cpu time spent up to now is 32.9 secs Computing kpt #: 171 total cpu time spent up to now is 33.1 secs Computing kpt #: 172 total cpu time spent up to now is 33.2 secs Computing kpt #: 173 total cpu time spent up to now is 33.4 secs Computing kpt #: 174 total cpu time spent up to now is 33.6 secs Computing kpt #: 175 total cpu time spent up to now is 33.7 secs Computing kpt #: 176 total cpu time spent up to now is 33.9 secs Computing kpt #: 177 total cpu time spent up to now is 34.1 secs Computing kpt #: 178 total cpu time spent up to now is 34.2 secs Computing kpt #: 179 total cpu time spent up to now is 34.4 secs Computing kpt #: 180 total cpu time spent up to now is 34.6 secs Computing kpt #: 181 total cpu time spent up to now is 34.7 secs Computing kpt #: 182 total cpu time spent up to now is 34.9 secs Computing kpt #: 183 total cpu time spent up to now is 35.1 secs Computing kpt #: 184 total cpu time spent up to now is 35.2 secs Computing kpt #: 185 total cpu time spent up to now is 35.4 secs Computing kpt #: 186 total cpu time spent up to now is 35.6 secs Computing kpt #: 187 total cpu time spent up to now is 35.9 secs Computing kpt #: 188 total cpu time spent up to now is 36.1 secs Computing kpt #: 189 total cpu time spent up to now is 36.3 secs Computing kpt #: 190 total cpu time spent up to now is 36.5 secs Computing kpt #: 191 total cpu time spent up to now is 36.6 secs Computing kpt #: 192 total cpu time spent up to now is 36.8 secs Computing kpt #: 193 total cpu time spent up to now is 37.0 secs Computing kpt #: 194 total cpu time spent up to now is 37.2 secs Computing kpt #: 195 total cpu time spent up to now is 37.3 secs Computing kpt #: 196 total cpu time spent up to now is 37.5 secs Computing kpt #: 197 total cpu time spent up to now is 37.7 secs Computing kpt #: 198 total cpu time spent up to now is 37.9 secs Computing kpt #: 199 total cpu time spent up to now is 38.1 secs Computing kpt #: 200 total cpu time spent up to now is 38.3 secs Computing kpt #: 201 total cpu time spent up to now is 38.5 secs Computing kpt #: 202 total cpu time spent up to now is 38.7 secs Computing kpt #: 203 total cpu time spent up to now is 38.8 secs Computing kpt #: 204 total cpu time spent up to now is 39.0 secs Computing kpt #: 205 total cpu time spent up to now is 39.2 secs Computing kpt #: 206 total cpu time spent up to now is 39.4 secs Computing kpt #: 207 total cpu time spent up to now is 39.5 secs Computing kpt #: 208 total cpu time spent up to now is 39.7 secs Computing kpt #: 209 total cpu time spent up to now is 39.9 secs Computing kpt #: 210 total cpu time spent up to now is 40.0 secs Computing kpt #: 211 total cpu time spent up to now is 40.2 secs Computing kpt #: 212 total cpu time spent up to now is 40.3 secs Computing kpt #: 213 total cpu time spent up to now is 40.5 secs Computing kpt #: 214 total cpu time spent up to now is 40.7 secs Computing kpt #: 215 total cpu time spent up to now is 40.8 secs Computing kpt #: 216 total cpu time spent up to now is 41.0 secs Computing kpt #: 217 total cpu time spent up to now is 41.1 secs Computing kpt #: 218 total cpu time spent up to now is 41.3 secs Computing kpt #: 219 total cpu time spent up to now is 41.4 secs Computing kpt #: 220 total cpu time spent up to now is 41.6 secs Computing kpt #: 221 total cpu time spent up to now is 41.8 secs Computing kpt #: 222 total cpu time spent up to now is 41.9 secs Computing kpt #: 223 total cpu time spent up to now is 42.1 secs Computing kpt #: 224 total cpu time spent up to now is 42.3 secs Computing kpt #: 225 total cpu time spent up to now is 42.4 secs Computing kpt #: 226 total cpu time spent up to now is 42.6 secs Computing kpt #: 227 total cpu time spent up to now is 42.8 secs Computing kpt #: 228 total cpu time spent up to now is 42.9 secs Computing kpt #: 229 total cpu time spent up to now is 43.1 secs Computing kpt #: 230 total cpu time spent up to now is 43.3 secs Computing kpt #: 231 total cpu time spent up to now is 43.4 secs Computing kpt #: 232 total cpu time spent up to now is 43.6 secs Computing kpt #: 233 total cpu time spent up to now is 43.8 secs Computing kpt #: 234 total cpu time spent up to now is 44.0 secs Computing kpt #: 235 total cpu time spent up to now is 44.1 secs Computing kpt #: 236 total cpu time spent up to now is 44.3 secs Computing kpt #: 237 total cpu time spent up to now is 44.5 secs Computing kpt #: 238 total cpu time spent up to now is 44.7 secs Computing kpt #: 239 total cpu time spent up to now is 44.9 secs Computing kpt #: 240 total cpu time spent up to now is 45.1 secs Computing kpt #: 241 total cpu time spent up to now is 45.3 secs Computing kpt #: 242 total cpu time spent up to now is 45.6 secs Computing kpt #: 243 total cpu time spent up to now is 45.8 secs Computing kpt #: 244 total cpu time spent up to now is 46.0 secs Computing kpt #: 245 total cpu time spent up to now is 46.2 secs Computing kpt #: 246 total cpu time spent up to now is 46.5 secs Computing kpt #: 247 total cpu time spent up to now is 46.7 secs Computing kpt #: 248 total cpu time spent up to now is 46.9 secs Computing kpt #: 249 total cpu time spent up to now is 47.1 secs Computing kpt #: 250 total cpu time spent up to now is 47.3 secs Computing kpt #: 251 total cpu time spent up to now is 47.5 secs Computing kpt #: 252 total cpu time spent up to now is 47.7 secs Computing kpt #: 253 total cpu time spent up to now is 47.9 secs Computing kpt #: 254 total cpu time spent up to now is 48.1 secs Computing kpt #: 255 total cpu time spent up to now is 48.3 secs Computing kpt #: 256 total cpu time spent up to now is 48.5 secs Computing kpt #: 257 total cpu time spent up to now is 48.7 secs Computing kpt #: 258 total cpu time spent up to now is 48.9 secs Computing kpt #: 259 total cpu time spent up to now is 49.1 secs Computing kpt #: 260 total cpu time spent up to now is 49.3 secs Computing kpt #: 261 total cpu time spent up to now is 49.5 secs Computing kpt #: 262 total cpu time spent up to now is 49.7 secs Computing kpt #: 263 total cpu time spent up to now is 49.9 secs Computing kpt #: 264 total cpu time spent up to now is 50.1 secs Computing kpt #: 265 total cpu time spent up to now is 50.2 secs Computing kpt #: 266 total cpu time spent up to now is 50.4 secs Computing kpt #: 267 total cpu time spent up to now is 50.6 secs Computing kpt #: 268 total cpu time spent up to now is 50.7 secs Computing kpt #: 269 total cpu time spent up to now is 50.9 secs Computing kpt #: 270 total cpu time spent up to now is 51.0 secs Computing kpt #: 271 total cpu time spent up to now is 51.2 secs Computing kpt #: 272 total cpu time spent up to now is 51.3 secs Computing kpt #: 273 total cpu time spent up to now is 51.5 secs Computing kpt #: 274 total cpu time spent up to now is 51.7 secs Computing kpt #: 275 total cpu time spent up to now is 51.9 secs Computing kpt #: 276 total cpu time spent up to now is 52.1 secs Computing kpt #: 277 total cpu time spent up to now is 52.2 secs Computing kpt #: 278 total cpu time spent up to now is 52.4 secs Computing kpt #: 279 total cpu time spent up to now is 52.6 secs Computing kpt #: 280 total cpu time spent up to now is 52.8 secs Computing kpt #: 281 total cpu time spent up to now is 52.9 secs Computing kpt #: 282 total cpu time spent up to now is 53.1 secs Computing kpt #: 283 total cpu time spent up to now is 53.3 secs Computing kpt #: 284 total cpu time spent up to now is 53.4 secs Computing kpt #: 285 total cpu time spent up to now is 53.6 secs Computing kpt #: 286 total cpu time spent up to now is 53.8 secs Computing kpt #: 287 total cpu time spent up to now is 54.0 secs Computing kpt #: 288 total cpu time spent up to now is 54.2 secs Computing kpt #: 289 total cpu time spent up to now is 54.5 secs Computing kpt #: 290 total cpu time spent up to now is 54.7 secs Computing kpt #: 291 total cpu time spent up to now is 54.9 secs Computing kpt #: 292 total cpu time spent up to now is 55.1 secs Computing kpt #: 293 total cpu time spent up to now is 55.3 secs Computing kpt #: 294 total cpu time spent up to now is 55.5 secs Computing kpt #: 295 total cpu time spent up to now is 55.6 secs Computing kpt #: 296 total cpu time spent up to now is 55.8 secs Computing kpt #: 297 total cpu time spent up to now is 56.0 secs ethr = 3.13E-08, avg # of iterations = 16.6 total cpu time spent up to now is 56.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1871 PWs) bands (ev): -6.9370 -6.9370 -6.2154 -6.2154 -6.2071 -6.2071 -4.9271 -4.9271 -1.6595 -1.6595 1.1420 1.1420 1.1723 1.1723 4.3072 4.3072 4.4975 4.4975 4.8195 4.8195 4.9210 4.9210 5.0119 5.0119 5.1183 5.1183 5.6623 5.6623 5.8770 5.8770 5.9666 5.9666 6.0082 6.0082 6.0344 6.0344 6.3952 6.3952 6.7274 6.7274 k = 0.0109 0.0063-0.0000 ( 1889 PWs) bands (ev): -6.9357 -6.9357 -6.2141 -6.2141 -6.2058 -6.2058 -4.9257 -4.9257 -1.6593 -1.6593 1.1413 1.1413 1.1715 1.1715 4.2939 4.2939 4.4827 4.4827 4.8089 4.8089 4.9106 4.9106 4.9995 4.9995 5.1067 5.1067 5.6320 5.6320 5.8594 5.8594 5.9090 5.9090 6.0046 6.0046 6.1538 6.1538 6.4160 6.4160 6.7456 6.7456 k = 0.0217 0.0126-0.0000 ( 1881 PWs) bands (ev): -6.9318 -6.9318 -6.2103 -6.2103 -6.2020 -6.2020 -4.9217 -4.9217 -1.6586 -1.6586 1.1391 1.1391 1.1693 1.1693 4.2523 4.2523 4.4482 4.4482 4.7744 4.7744 4.8776 4.8776 4.9695 4.9695 5.0766 5.0766 5.5325 5.5325 5.7990 5.7990 5.9322 5.9322 6.0257 6.0257 6.3035 6.3035 6.4752 6.4752 6.7986 6.7986 k = 0.0326 0.0188-0.0000 ( 1877 PWs) bands (ev): -6.9253 -6.9253 -6.2039 -6.2039 -6.1956 -6.1956 -4.9151 -4.9151 -1.6574 -1.6574 1.1353 1.1353 1.1653 1.1653 4.1764 4.1764 4.4081 4.4081 4.7098 4.7098 4.8174 4.8174 4.9344 4.9344 5.0378 5.0378 5.3851 5.3851 5.7668 5.7668 5.9402 5.9402 6.0948 6.0948 6.4505 6.4505 6.5636 6.5636 6.8802 6.8802 k = 0.0435 0.0251-0.0000 ( 1869 PWs) bands (ev): -6.9163 -6.9163 -6.1949 -6.1949 -6.1867 -6.1867 -4.9058 -4.9058 -1.6558 -1.6558 1.1299 1.1299 1.1595 1.1595 4.0696 4.0696 4.3695 4.3695 4.6171 4.6171 4.7306 4.7306 4.9017 4.9017 4.9975 4.9975 5.2208 5.2208 5.7430 5.7430 5.9290 5.9290 6.2008 6.2008 6.5895 6.5895 6.6715 6.6715 6.9838 6.9838 k = 0.0543 0.0314-0.0000 ( 1867 PWs) bands (ev): -6.9048 -6.9048 -6.1833 -6.1833 -6.1752 -6.1752 -4.8938 -4.8938 -1.6538 -1.6538 1.1225 1.1225 1.1517 1.1517 3.9414 3.9414 4.3302 4.3302 4.5054 4.5054 4.6214 4.6214 4.8705 4.8705 4.9532 4.9532 5.0551 5.0551 5.7184 5.7184 5.9081 5.9081 6.3238 6.3238 6.7181 6.7181 6.7899 6.7899 7.1023 7.1023 k = 0.0652 0.0377-0.0000 ( 1867 PWs) bands (ev): -6.8907 -6.8907 -6.1693 -6.1693 -6.1612 -6.1612 -4.8792 -4.8792 -1.6517 -1.6517 1.1129 1.1129 1.1415 1.1415 3.8005 3.8005 4.2859 4.2859 4.3848 4.3848 4.4968 4.4968 4.8383 4.8383 4.8556 4.8556 4.9396 4.9396 5.6908 5.6908 5.8809 5.8809 6.4548 6.4548 6.8355 6.8355 6.9114 6.9114 7.2298 7.2298 k = 0.0761 0.0439-0.0000 ( 1869 PWs) bands (ev): -6.8740 -6.8740 -6.1527 -6.1527 -6.1447 -6.1447 -4.8620 -4.8620 -1.6494 -1.6494 1.1007 1.1007 1.1284 1.1284 3.6517 3.6517 4.2179 4.2179 4.2799 4.2799 4.3617 4.3617 4.6915 4.6915 4.8040 4.8040 4.8885 4.8885 5.6596 5.6596 5.8485 5.8485 6.5870 6.5870 6.9406 6.9406 7.0293 7.0293 7.3609 7.3609 k = 0.0870 0.0502-0.0000 ( 1873 PWs) bands (ev): -6.8548 -6.8548 -6.1335 -6.1335 -6.1257 -6.1257 -4.8421 -4.8421 -1.6472 -1.6472 1.0855 1.0855 1.1119 1.1119 3.4989 3.4989 4.1014 4.1014 4.2140 4.2140 4.2229 4.2229 4.5235 4.5235 4.7665 4.7665 4.8422 4.8422 5.6244 5.6244 5.8112 5.8112 6.7156 6.7156 7.0338 7.0338 7.1377 7.1377 7.4910 7.4910 k = 0.0978 0.0565-0.0000 ( 1861 PWs) bands (ev): -6.8330 -6.8330 -6.1118 -6.1118 -6.1042 -6.1042 -4.8196 -4.8196 -1.6452 -1.6452 1.0668 1.0668 1.0918 1.0918 3.3444 3.3444 3.9726 3.9726 4.0697 4.0697 4.1672 4.1672 4.3594 4.3594 4.7269 4.7269 4.7947 4.7947 5.5862 5.5862 5.7703 5.7703 6.8362 6.8362 7.1151 7.1151 7.2321 7.2321 7.6161 7.6161 k = 0.1087 0.0628-0.0000 ( 1859 PWs) bands (ev): -6.8087 -6.8087 -6.0877 -6.0877 -6.0802 -6.0802 -4.7945 -4.7945 -1.6436 -1.6436 1.0440 1.0440 1.0668 1.0668 3.1898 3.1898 3.8438 3.8438 3.9153 3.9153 4.1153 4.1153 4.2025 4.2025 4.6847 4.6847 4.7450 4.7450 5.5435 5.5435 5.7249 5.7249 6.9439 6.9439 7.1846 7.1846 7.3094 7.3094 7.7321 7.7321 k = 0.1196 0.0690-0.0000 ( 1863 PWs) bands (ev): -6.7819 -6.7819 -6.0610 -6.0610 -6.0537 -6.0537 -4.7668 -4.7668 -1.6427 -1.6427 1.0164 1.0164 1.0365 1.0365 3.0367 3.0367 3.7181 3.7181 3.7555 3.7555 4.0524 4.0524 4.0639 4.0639 4.6398 4.6398 4.6934 4.6934 5.4972 5.4972 5.6760 5.6760 7.0350 7.0350 7.2425 7.2425 7.3691 7.3691 7.8349 7.8349 k = 0.1304 0.0753-0.0000 ( 1863 PWs) bands (ev): -6.7525 -6.7525 -6.0319 -6.0319 -6.0248 -6.0248 -4.7365 -4.7365 -1.6426 -1.6426 0.9835 0.9835 1.0002 1.0002 2.8858 2.8858 3.5862 3.5862 3.6023 3.6023 3.9165 3.9165 4.0078 4.0078 4.5930 4.5930 4.6403 4.6403 5.4477 5.4477 5.6244 5.6244 7.1053 7.1053 7.2897 7.2897 7.4136 7.4136 7.9210 7.9210 k = 0.1413 0.0816-0.0000 ( 1861 PWs) bands (ev): -6.7208 -6.7208 -6.0003 -6.0003 -5.9934 -5.9934 -4.7036 -4.7036 -1.6438 -1.6438 0.9446 0.9446 0.9571 0.9571 2.7385 2.7385 3.4189 3.4189 3.4873 3.4873 3.7905 3.7905 3.9521 3.9521 4.5443 4.5443 4.5859 4.5859 5.3946 5.3946 5.5703 5.5703 7.1521 7.1521 7.3271 7.3271 7.4460 7.4460 7.9869 7.9869 k = 0.1522 0.0879-0.0000 ( 1859 PWs) bands (ev): -6.6865 -6.6865 -5.9663 -5.9663 -5.9596 -5.9596 -4.6681 -4.6681 -1.6465 -1.6465 0.8992 0.8992 0.9064 0.9064 2.5954 2.5954 3.2466 3.2466 3.3822 3.3822 3.6762 3.6762 3.8957 3.8957 4.4943 4.4943 4.5307 4.5307 5.3385 5.3385 5.5144 5.5144 7.1756 7.1756 7.3549 7.3549 7.4690 7.4690 8.0308 8.0308 k = 0.1630 0.0941-0.0000 ( 1859 PWs) bands (ev): -6.6498 -6.6498 -5.9299 -5.9299 -5.9235 -5.9235 -4.6301 -4.6301 -1.6511 -1.6511 0.8465 0.8465 0.8478 0.8478 2.4572 2.4572 3.0721 3.0721 3.2862 3.2862 3.5733 3.5733 3.8388 3.8388 4.4432 4.4432 4.4749 4.4749 5.2793 5.2793 5.4574 5.4574 7.1788 7.1788 7.3731 7.3731 7.4836 7.4836 8.0529 8.0529 k = 0.1739 0.1004-0.0000 ( 1857 PWs) bands (ev): -6.6107 -6.6107 -5.8910 -5.8910 -5.8850 -5.8850 -4.5897 -4.5897 -1.6581 -1.6581 0.7803 0.7803 0.7868 0.7868 2.3248 2.3248 2.8967 2.8967 3.1997 3.1997 3.4821 3.4821 3.7818 3.7818 4.3914 4.3914 4.4188 4.4188 5.2172 5.2172 5.3999 5.3999 7.1661 7.1661 7.3812 7.3812 7.4901 7.4901 8.0562 8.0562 k = 0.1848 0.1067-0.0000 ( 1859 PWs) bands (ev): -6.5692 -6.5692 -5.8499 -5.8499 -5.8442 -5.8442 -4.5467 -4.5467 -1.6678 -1.6678 0.7043 0.7043 0.7191 0.7191 2.1984 2.1984 2.7207 2.7207 3.1230 3.1230 3.4025 3.4025 3.7248 3.7248 4.3391 4.3391 4.3628 4.3628 5.1523 5.1523 5.3422 5.3422 7.1418 7.1418 7.3790 7.3790 7.4890 7.4890 8.0453 8.0453 k = 0.1957 0.1130-0.0000 ( 1853 PWs) bands (ev): -6.5252 -6.5252 -5.8064 -5.8064 -5.8011 -5.8011 -4.5013 -4.5013 -1.6807 -1.6807 0.6199 0.6199 0.6438 0.6438 2.0788 2.0788 2.5449 2.5449 3.0565 3.0565 3.3344 3.3344 3.6680 3.6680 4.2870 4.2870 4.3070 4.3070 5.0854 5.0854 5.2850 5.2850 7.1092 7.1092 7.3665 7.3665 7.4809 7.4809 8.0251 8.0251 k = 0.2065 0.1192-0.0000 ( 1853 PWs) bands (ev): -6.4790 -6.4790 -5.7607 -5.7607 -5.7558 -5.7558 -4.4534 -4.4534 -1.6972 -1.6972 0.5274 0.5274 0.5610 0.5610 1.9664 1.9664 2.3696 2.3696 2.9994 2.9994 3.2772 3.2772 3.6120 3.6120 4.2349 4.2349 4.2518 4.2518 5.0163 5.0163 5.2285 5.2285 7.0708 7.0708 7.3440 7.3440 7.4670 7.4670 7.9994 7.9994 k = 0.2174 0.1255-0.0000 ( 1861 PWs) bands (ev): -6.4305 -6.4305 -5.7127 -5.7127 -5.7083 -5.7083 -4.4033 -4.4033 -1.7179 -1.7179 0.4274 0.4274 0.4709 0.4709 1.8616 1.8616 2.1951 2.1951 2.9514 2.9514 3.2303 3.2303 3.5568 3.5568 4.1834 4.1834 4.1974 4.1974 4.9455 4.9455 5.1732 5.1732 7.0275 7.0275 7.3120 7.3120 7.4484 7.4484 7.9700 7.9700 k = 0.2283 0.1318-0.0000 ( 1861 PWs) bands (ev): -6.3797 -6.3797 -5.6626 -5.6626 -5.6588 -5.6588 -4.3507 -4.3507 -1.7431 -1.7431 0.3208 0.3208 0.3747 0.3747 1.7652 1.7652 2.0218 2.0218 2.9116 2.9116 3.1938 3.1938 3.5026 3.5026 4.1324 4.1324 4.1438 4.1438 4.8738 4.8738 5.1190 5.1190 6.9822 6.9822 7.2720 7.2720 7.4262 7.4262 7.9389 7.9389 k = 0.2391 0.1381-0.0000 ( 1855 PWs) bands (ev): -6.3266 -6.3266 -5.6103 -5.6103 -5.6071 -5.6071 -4.2958 -4.2958 -1.7732 -1.7732 0.2086 0.2086 0.2729 0.2729 1.6775 1.6775 1.8500 1.8500 2.8793 2.8793 3.1668 3.1668 3.4496 3.4496 4.0823 4.0823 4.0913 4.0913 4.8017 4.8017 5.0660 5.0660 6.9354 6.9354 7.2253 7.2253 7.4013 7.4013 7.9066 7.9066 k = 0.2500 0.1443-0.0000 ( 1847 PWs) bands (ev): -6.2714 -6.2714 -5.5560 -5.5560 -5.5535 -5.5535 -4.2388 -4.2388 -1.8086 -1.8086 0.0915 0.0915 0.1663 0.1663 1.5987 1.5987 1.6796 1.6796 2.8532 2.8532 3.1482 3.1482 3.3979 3.3979 4.0333 4.0333 4.0402 4.0402 4.7304 4.7304 5.0148 5.0148 6.8876 6.8876 7.1732 7.1732 7.3736 7.3736 7.8724 7.8724 k = 0.2609 0.1506-0.0000 ( 1847 PWs) bands (ev): -6.2141 -6.2141 -5.4997 -5.4997 -5.4981 -5.4981 -4.1796 -4.1796 -1.8494 -1.8494 -0.0293 -0.0293 0.0556 0.0556 1.5109 1.5109 1.5292 1.5292 2.8321 2.8321 3.1374 3.1374 3.3477 3.3477 3.9855 3.9855 3.9905 3.9905 4.6591 4.6591 4.9650 4.9650 6.8395 6.8395 7.1172 7.1172 7.3432 7.3432 7.8370 7.8370 k = 0.2717 0.1569-0.0000 ( 1837 PWs) bands (ev): -6.1548 -6.1548 -5.4415 -5.4415 -5.4408 -5.4408 -4.1184 -4.1184 -1.8957 -1.8957 -0.1529 -0.1529 -0.0580 -0.0580 1.3439 1.3439 1.4692 1.4692 2.8150 2.8150 3.1334 3.1334 3.2991 3.2991 3.9390 3.9390 3.9424 3.9424 4.5891 4.5891 4.9170 4.9170 6.7918 6.7918 7.0587 7.0587 7.3103 7.3103 7.8008 7.8008 k = 0.2826 0.1632-0.0000 ( 1837 PWs) bands (ev): -6.0935 -6.0935 -5.3820 -5.3820 -5.3815 -5.3815 -4.0553 -4.0553 -1.9477 -1.9477 -0.2786 -0.2786 -0.1740 -0.1740 1.1789 1.1789 1.4187 1.4187 2.8005 2.8005 3.1355 3.1355 3.2523 3.2523 3.8940 3.8940 3.8958 3.8958 4.5211 4.5211 4.8707 4.8707 6.7448 6.7448 6.9988 6.9988 7.2747 7.2747 7.7637 7.7637 k = 0.2935 0.1694-0.0000 ( 1837 PWs) bands (ev): -6.0303 -6.0303 -5.3217 -5.3217 -5.3199 -5.3199 -3.9903 -3.9903 -2.0051 -2.0051 -0.4056 -0.4056 -0.2912 -0.2912 1.0160 1.0160 1.3778 1.3778 2.7876 2.7876 3.1426 3.1426 3.2075 3.2075 3.8507 3.8507 3.8511 3.8511 4.4560 4.4560 4.8263 4.8263 6.6989 6.6989 6.9377 6.9377 7.2366 7.2366 7.7263 7.7263 k = 0.3043 0.1757-0.0000 ( 1841 PWs) bands (ev): -5.9654 -5.9654 -5.2600 -5.2600 -5.2568 -5.2568 -3.9238 -3.9238 -2.0675 -2.0675 -0.5331 -0.5331 -0.4089 -0.4089 0.8553 0.8553 1.3463 1.3463 2.7750 2.7750 3.1512 3.1512 3.1678 3.1678 3.8081 3.8081 3.8091 3.8091 4.3943 4.3943 4.7833 4.7833 6.6545 6.6545 6.8764 6.8764 7.1958 7.1958 7.6889 7.6889 k = 0.3152 0.1820-0.0000 ( 1831 PWs) bands (ev): -5.8988 -5.8988 -5.1972 -5.1972 -5.1923 -5.1923 -3.8557 -3.8557 -2.1346 -2.1346 -0.6606 -0.6606 -0.5263 -0.5263 0.6969 0.6969 1.3239 1.3239 2.7617 2.7617 3.1210 3.1210 3.1728 3.1728 3.7672 3.7672 3.7694 3.7694 4.3370 4.3370 4.7430 4.7430 6.6120 6.6120 6.8155 6.8155 7.1527 7.1527 7.6519 7.6519 k = 0.3261 0.1883-0.0000 ( 1831 PWs) bands (ev): -5.8308 -5.8308 -5.1336 -5.1336 -5.1266 -5.1266 -3.7865 -3.7865 -2.2059 -2.2059 -0.7874 -0.7874 -0.6426 -0.6426 0.5409 0.5409 1.3104 1.3104 2.7464 2.7464 3.0823 3.0823 3.1914 3.1914 3.7284 3.7284 3.7316 3.7316 4.2844 4.2844 4.7046 4.7046 6.5713 6.5713 6.7552 6.7552 7.1058 7.1058 7.6148 7.6148 k = 0.3370 0.1945-0.0000 ( 1835 PWs) bands (ev): -5.7614 -5.7614 -5.0694 -5.0694 -5.0600 -5.0600 -3.7163 -3.7163 -2.2807 -2.2807 -0.9129 -0.9129 -0.7568 -0.7568 0.3876 0.3876 1.3052 1.3052 2.7282 2.7282 3.0453 3.0453 3.2132 3.2132 3.6914 3.6914 3.6959 3.6959 4.2374 4.2374 4.6682 4.6682 6.5325 6.5325 6.6963 6.6963 7.0573 7.0573 7.5791 7.5791 k = 0.3478 0.2008-0.0000 ( 1831 PWs) bands (ev): -5.6908 -5.6908 -5.0050 -5.0050 -4.9927 -4.9927 -3.6455 -3.6455 -2.3580 -2.3580 -1.0367 -1.0367 -0.8682 -0.8682 0.2371 0.2371 1.3078 1.3078 2.7064 2.7064 3.0104 3.0104 3.2370 3.2370 3.6567 3.6567 3.6624 3.6624 4.1964 4.1964 4.6341 4.6341 6.4962 6.4962 6.6390 6.6390 7.0066 7.0066 7.5446 7.5446 k = 0.3587 0.2071-0.0000 ( 1830 PWs) bands (ev): -5.6194 -5.6194 -4.9407 -4.9407 -4.9250 -4.9250 -3.5745 -3.5745 -2.4372 -2.4372 -1.1580 -1.1580 -0.9757 -0.9757 0.0894 0.0894 1.3178 1.3178 2.6802 2.6802 2.9777 2.9777 3.2622 3.2622 3.6243 3.6243 3.6311 3.6311 4.1617 4.1617 4.6023 4.6023 6.4623 6.4623 6.5835 6.5835 6.9539 6.9539 7.5115 7.5115 k = 0.3696 0.2134-0.0000 ( 1834 PWs) bands (ev): -5.5474 -5.5474 -4.8772 -4.8772 -4.8573 -4.8573 -3.5039 -3.5039 -2.5173 -2.5173 -1.2764 -1.2764 -1.0785 -1.0785 -0.0551 -0.0551 1.3345 1.3345 2.6493 2.6493 2.9473 2.9473 3.2882 3.2882 3.5941 3.5941 3.6023 3.6023 4.1333 4.1333 4.5727 4.5727 6.4311 6.4311 6.5302 6.5302 6.9000 6.9000 7.4797 7.4797 k = 0.3804 0.2196-0.0000 ( 1832 PWs) bands (ev): -5.4750 -5.4750 -4.8148 -4.8148 -4.7900 -4.7900 -3.4342 -3.4342 -2.5974 -2.5974 -1.3913 -1.3913 -1.1753 -1.1753 -0.1963 -0.1963 1.3573 1.3573 2.6137 2.6137 2.9192 2.9192 3.3144 3.3144 3.5661 3.5661 3.5760 3.5760 4.1111 4.1111 4.5452 4.5452 6.4029 6.4029 6.4796 6.4796 6.8457 6.8457 7.4500 7.4500 k = 0.3913 0.2259-0.0000 ( 1842 PWs) bands (ev): -5.4029 -5.4029 -4.7544 -4.7544 -4.7237 -4.7237 -3.3664 -3.3664 -2.6762 -2.6762 -1.5020 -1.5020 -1.2649 -1.2649 -0.3340 -0.3340 1.3855 1.3855 2.5734 2.5734 2.8934 2.8934 3.3399 3.3399 3.5405 3.5405 3.5525 3.5525 4.0947 4.0947 4.5203 4.5203 6.3773 6.3773 6.4307 6.4307 6.7914 6.7914 7.4223 7.4223 k = 0.4022 0.2322-0.0000 ( 1842 PWs) bands (ev): -5.3315 -5.3315 -4.6968 -4.6968 -4.6589 -4.6589 -3.3012 -3.3012 -2.7528 -2.7528 -1.6076 -1.6076 -1.3457 -1.3457 -0.4677 -0.4677 1.4186 1.4186 2.5289 2.5289 2.8700 2.8700 3.3640 3.3640 3.5171 3.5171 3.5322 3.5322 4.0835 4.0835 4.4979 4.4979 6.3546 6.3546 6.3856 6.3856 6.7381 6.7381 7.3968 7.3968 k = 0.4130 0.2385-0.0000 ( 1840 PWs) bands (ev): -5.2614 -5.2614 -4.6430 -4.6430 -4.5965 -4.5965 -3.2399 -3.2399 -2.8258 -2.8258 -1.7074 -1.7074 -1.4162 -1.4162 -0.5972 -0.5972 1.4559 1.4559 2.4809 2.4809 2.8490 2.8490 3.3855 3.3855 3.4961 3.4961 3.5159 3.5159 4.0768 4.0768 4.4779 4.4779 6.3352 6.3352 6.3442 6.3442 6.6866 6.6866 7.3736 7.3736 k = 0.4239 0.2447-0.0000 ( 1838 PWs) bands (ev): -5.1936 -5.1936 -4.5938 -4.5938 -4.5372 -4.5372 -3.1836 -3.1836 -2.8939 -2.8939 -1.8003 -1.8003 -1.4745 -1.4745 -0.7219 -0.7219 1.4965 1.4965 2.4301 2.4301 2.8304 2.8304 3.4027 3.4027 3.4776 3.4776 3.5046 3.5046 4.0736 4.0736 4.4604 4.4604 6.3065 6.3065 6.3190 6.3190 6.6377 6.6377 7.3527 7.3527 k = 0.4348 0.2510-0.0000 ( 1838 PWs) bands (ev): -5.1291 -5.1291 -4.5504 -4.5504 -4.4821 -4.4821 -3.1336 -3.1336 -2.9559 -2.9559 -1.8852 -1.8852 -1.5190 -1.5190 -0.8413 -0.8413 1.5397 1.5397 2.3776 2.3776 2.8142 2.8142 3.4134 3.4134 3.4614 3.4614 3.5001 3.5001 4.0730 4.0730 4.4454 4.4454 6.2730 6.2730 6.3060 6.3060 6.5922 6.5922 7.3344 7.3344 k = 0.4457 0.2573-0.0000 ( 1840 PWs) bands (ev): -5.0692 -5.0692 -4.5138 -4.5138 -4.4322 -4.4322 -3.0911 -3.0911 -3.0103 -3.0103 -1.9608 -1.9608 -1.5481 -1.5481 -0.9547 -0.9547 1.5843 1.5843 2.3247 2.3247 2.8004 2.8004 3.4170 3.4170 3.4477 3.4477 3.5026 3.5026 4.0741 4.0741 4.4327 4.4327 6.2439 6.2439 6.2961 6.2961 6.5503 6.5503 7.3180 7.3180 k = 0.4565 0.2636-0.0000 ( 1844 PWs) bands (ev): -5.0156 -5.0156 -4.4844 -4.4844 -4.3891 -4.3891 -3.0610 -3.0610 -3.0518 -3.0518 -2.0257 -2.0257 -1.5606 -1.5606 -1.0608 -1.0608 1.6288 1.6288 2.2729 2.2729 2.7892 2.7892 3.4157 3.4157 3.4364 3.4364 3.5096 3.5096 4.0761 4.0761 4.4225 4.4225 6.2194 6.2194 6.2894 6.2894 6.5142 6.5142 7.3050 7.3050 k = 0.4674 0.2698-0.0000 ( 1846 PWs) bands (ev): -4.9702 -4.9702 -4.4627 -4.4627 -4.3536 -4.3536 -3.0930 -3.0930 -3.0299 -3.0299 -2.0783 -2.0783 -1.5567 -1.5567 -1.1582 -1.1582 1.6710 1.6710 2.2249 2.2249 2.7804 2.7804 3.4124 3.4124 3.4276 3.4276 3.5177 3.5177 4.0785 4.0785 4.4146 4.4146 6.2001 6.2001 6.2853 6.2853 6.4843 6.4843 7.2950 7.2950 k = 0.4783 0.2761-0.0000 ( 1848 PWs) bands (ev): -4.9355 -4.9355 -4.4481 -4.4481 -4.3272 -4.3272 -3.1190 -3.1190 -3.0122 -3.0122 -2.1172 -2.1172 -1.5381 -1.5381 -1.2439 -1.2439 1.7075 1.7075 2.1842 2.1842 2.7741 2.7741 3.4091 3.4091 3.4212 3.4212 3.5245 3.5245 4.0806 4.0806 4.4091 4.4091 6.1862 6.1862 6.2833 6.2833 6.4612 6.4612 7.2878 7.2878 k = 0.4891 0.2824-0.0000 ( 1852 PWs) bands (ev): -4.9135 -4.9135 -4.4400 -4.4400 -4.3110 -4.3110 -3.1348 -3.1348 -3.0018 -3.0018 -2.1412 -2.1412 -1.5110 -1.5110 -1.3115 -1.3115 1.7333 1.7333 2.1558 2.1558 2.7704 2.7704 3.4069 3.4069 3.4175 3.4175 3.5290 3.5290 4.0819 4.0819 4.4058 4.4058 6.1774 6.1774 6.2827 6.2827 6.4468 6.4468 7.2831 7.2831 k = 0.5000 0.2887-0.0000 ( 1848 PWs) bands (ev): -4.9059 -4.9059 -4.4374 -4.4374 -4.3054 -4.3054 -3.1400 -3.1400 -2.9984 -2.9984 -2.1493 -2.1493 -1.4948 -1.4948 -1.3412 -1.3412 1.7428 1.7428 2.1454 2.1454 2.7691 2.7691 3.4062 3.4062 3.4162 3.4162 3.5306 3.5306 4.0824 4.0824 4.4047 4.4047 6.1746 6.1746 6.2826 6.2826 6.4419 6.4419 7.2817 7.2817 k = 0.5000 0.2887-0.0000 ( 1848 PWs) bands (ev): -4.9059 -4.9059 -4.4374 -4.4374 -4.3054 -4.3054 -3.1400 -3.1400 -2.9984 -2.9984 -2.1493 -2.1493 -1.4948 -1.4948 -1.3412 -1.3412 1.7428 1.7428 2.1454 2.1454 2.7691 2.7691 3.4062 3.4062 3.4162 3.4162 3.5306 3.5306 4.0824 4.0824 4.4047 4.4047 6.1746 6.1746 6.2826 6.2826 6.4419 6.4419 7.2817 7.2817 k = 0.4938 0.2994-0.0000 ( 1852 PWs) bands (ev): -4.9046 -4.9046 -4.4363 -4.4363 -4.3044 -4.3044 -3.1407 -3.1407 -2.9970 -2.9970 -2.1493 -2.1493 -1.4956 -1.4956 -1.3412 -1.3412 1.7433 1.7433 2.1435 2.1435 2.7610 2.7610 3.3848 3.3848 3.4147 3.4147 3.5402 3.5402 4.0803 4.0803 4.3899 4.3899 6.1885 6.1885 6.2901 6.2901 6.4550 6.4550 7.2940 7.2940 k = 0.4877 0.3101-0.0000 ( 1848 PWs) bands (ev): -4.9007 -4.9007 -4.4329 -4.4329 -4.3012 -4.3012 -3.1429 -3.1429 -2.9927 -2.9927 -2.1494 -2.1494 -1.4978 -1.4978 -1.3415 -1.3415 1.7449 1.7449 2.1375 2.1375 2.7373 2.7373 3.3414 3.3414 3.3987 3.3987 3.5612 3.5612 4.0736 4.0736 4.3479 4.3479 6.2287 6.2287 6.3122 6.3122 6.4948 6.4948 7.3319 7.3319 k = 0.4815 0.3208-0.0000 ( 1848 PWs) bands (ev): -4.8942 -4.8942 -4.4274 -4.4274 -4.2958 -4.2958 -3.1466 -3.1466 -2.9856 -2.9856 -2.1497 -2.1497 -1.5016 -1.5016 -1.3420 -1.3420 1.7473 1.7473 2.1273 2.1273 2.6992 2.6992 3.2856 3.2856 3.3700 3.3700 3.5841 3.5841 4.0607 4.0607 4.2840 4.2840 6.2907 6.2907 6.3470 6.3470 6.5585 6.5585 7.3924 7.3924 k = 0.4753 0.3314-0.0000 ( 1842 PWs) bands (ev): -4.8851 -4.8851 -4.4196 -4.4196 -4.2884 -4.2884 -3.1519 -3.1519 -2.9756 -2.9756 -2.1502 -2.1502 -1.5070 -1.5070 -1.3428 -1.3428 1.7504 1.7504 2.1123 2.1123 2.6489 2.6489 3.2209 3.2209 3.3322 3.3322 3.6059 3.6059 4.0371 4.0371 4.2085 4.2085 6.3691 6.3691 6.3922 6.3922 6.6452 6.6452 7.4752 7.4752 k = 0.4691 0.3421-0.0000 ( 1838 PWs) bands (ev): -4.8735 -4.8735 -4.4097 -4.4097 -4.2789 -4.2789 -3.1588 -3.1588 -2.9628 -2.9628 -2.1508 -2.1508 -1.5141 -1.5141 -1.3439 -1.3439 1.7537 1.7537 2.0922 2.0922 2.5888 2.5888 3.1491 3.1491 3.2885 3.2885 3.6259 3.6259 3.9903 3.9903 4.1382 4.1382 6.4423 6.4423 6.4605 6.4605 6.7527 6.7527 7.5784 7.5784 k = 0.4630 0.3528-0.0000 ( 1830 PWs) bands (ev): -4.8592 -4.8592 -4.3976 -4.3976 -4.2673 -4.2673 -3.1673 -3.1673 -2.9471 -2.9471 -2.1518 -2.1518 -1.5230 -1.5230 -1.3455 -1.3455 1.7566 1.7566 2.0662 2.0662 2.5220 2.5220 3.0719 3.0719 3.2420 3.2420 3.6443 3.6443 3.9086 3.9086 4.0899 4.0899 6.4988 6.4988 6.5566 6.5566 6.8790 6.8790 7.7006 7.7006 k = 0.4568 0.3635-0.0000 ( 1832 PWs) bands (ev): -4.8424 -4.8424 -4.3834 -4.3834 -4.2537 -4.2537 -3.1778 -3.1778 -2.9286 -2.9286 -2.1532 -2.1532 -1.5337 -1.5337 -1.3477 -1.3477 1.7582 1.7582 2.0338 2.0338 2.4515 2.4515 2.9909 2.9909 3.1954 3.1954 3.6607 3.6607 3.8021 3.8021 4.0567 4.0567 6.5560 6.5560 6.6557 6.6557 7.0216 7.0216 7.8392 7.8392 k = 0.4506 0.3742-0.0000 ( 1832 PWs) bands (ev): -4.8230 -4.8230 -4.3672 -4.3672 -4.2382 -4.2382 -3.1903 -3.1903 -2.9072 -2.9072 -2.1552 -2.1552 -1.5465 -1.5465 -1.3507 -1.3507 1.7571 1.7571 1.9947 1.9947 2.3807 2.3807 2.9072 2.9072 3.1515 3.1515 3.6636 3.6636 3.6966 3.6966 4.0278 4.0278 6.6126 6.6126 6.7552 6.7552 7.1778 7.1778 7.9927 7.9927 k = 0.4444 0.3849-0.0000 ( 1836 PWs) bands (ev): -4.8011 -4.8011 -4.3489 -4.3489 -4.2208 -4.2208 -3.2048 -3.2048 -2.8831 -2.8831 -2.1578 -2.1578 -1.5613 -1.5613 -1.3546 -1.3546 1.7513 1.7513 1.9488 1.9488 2.3138 2.3138 2.8226 2.8226 3.1122 3.1122 3.5546 3.5546 3.6971 3.6971 3.9985 3.9985 6.6672 6.6672 6.8531 6.8531 7.3470 7.3470 8.1591 8.1591 k = 0.4383 0.3956-0.0000 ( 1836 PWs) bands (ev): -4.7766 -4.7766 -4.3288 -4.3288 -4.2016 -4.2016 -3.2216 -3.2216 -2.8561 -2.8561 -2.1611 -2.1611 -1.5783 -1.5783 -1.3597 -1.3597 1.7381 1.7381 1.8965 1.8965 2.2547 2.2547 2.7383 2.7383 3.0787 3.0787 3.4300 3.4300 3.7118 3.7118 3.9674 3.9674 6.7191 6.7191 6.9482 6.9482 7.5264 7.5264 8.3364 8.3364 k = 0.4321 0.4063-0.0000 ( 1836 PWs) bands (ev): -4.7495 -4.7495 -4.3069 -4.3069 -4.1807 -4.1807 -3.2408 -3.2408 -2.8263 -2.8263 -2.1654 -2.1654 -1.5976 -1.5976 -1.3660 -1.3660 1.7150 1.7150 1.8386 1.8386 2.2075 2.2075 2.6556 2.6556 3.0518 3.0518 3.3054 3.3054 3.7270 3.7270 3.9338 3.9338 6.7683 6.7683 7.0399 7.0399 7.7137 7.7137 8.5187 8.5187 k = 0.4259 0.4170-0.0000 ( 1830 PWs) bands (ev): -4.7200 -4.7200 -4.2832 -4.2832 -4.1583 -4.1583 -3.2624 -3.2624 -2.7937 -2.7937 -2.1707 -2.1707 -1.6192 -1.6192 -1.3739 -1.3739 1.6804 1.6804 1.7761 1.7761 2.1749 2.1749 2.5755 2.5755 3.0312 3.0312 3.1830 3.1830 3.7424 3.7424 3.8972 3.8972 6.8149 6.8149 7.1278 7.1278 7.9063 7.9063 8.6956 8.6956 k = 0.4198 0.4277-0.0000 ( 1828 PWs) bands (ev): -4.6879 -4.6879 -4.2579 -4.2579 -4.1344 -4.1344 -3.2869 -3.2869 -2.7583 -2.7583 -2.1772 -2.1772 -1.6433 -1.6433 -1.3837 -1.3837 1.6350 1.6350 1.7105 1.7105 2.1572 2.1572 2.4990 2.4990 3.0141 3.0141 3.0668 3.0668 3.7576 3.7576 3.8576 3.8576 6.8591 6.8591 7.2120 7.2120 8.0991 8.0991 8.8767 8.8767 k = 0.4136 0.4384-0.0000 ( 1832 PWs) bands (ev): -4.6534 -4.6534 -4.2312 -4.2312 -4.1092 -4.1092 -3.3143 -3.3143 -2.7202 -2.7202 -2.1851 -2.1851 -1.6699 -1.6699 -1.3956 -1.3956 1.5815 1.5815 1.6431 1.6431 2.1523 2.1523 2.4271 2.4271 2.9412 2.9412 3.0161 3.0161 3.7725 3.7725 3.8154 3.8154 6.9008 6.9008 7.2924 7.2924 8.2817 8.2817 8.8862 8.8862 k = 0.4074 0.4491-0.0000 ( 1830 PWs) bands (ev): -4.6163 -4.6163 -4.2033 -4.2033 -4.0830 -4.0830 -3.3447 -3.3447 -2.6793 -2.6793 -2.1943 -2.1943 -1.6987 -1.6987 -1.4098 -1.4098 1.5236 1.5236 1.5755 1.5755 2.1570 2.1570 2.3609 2.3609 2.8322 2.8322 3.0119 3.0119 3.7687 3.7687 3.7891 3.7891 6.9409 6.9409 7.3699 7.3699 8.4306 8.4306 8.9102 8.9102 k = 0.4012 0.4597-0.0000 ( 1834 PWs) bands (ev): -4.5769 -4.5769 -4.1744 -4.1744 -4.0559 -4.0559 -3.3782 -3.3782 -2.6358 -2.6358 -2.2049 -2.2049 -1.7298 -1.7298 -1.4267 -1.4267 1.4643 1.4643 1.5091 1.5091 2.1675 2.1675 2.3020 2.3020 2.7270 2.7270 3.0140 3.0140 3.7214 3.7214 3.8033 3.8033 6.9802 6.9802 7.4456 7.4456 8.5131 8.5131 9.0109 9.0109 k = 0.3951 0.4704-0.0000 ( 1834 PWs) bands (ev): -4.5350 -4.5350 -4.1447 -4.1447 -4.0283 -4.0283 -3.4150 -3.4150 -2.5896 -2.5896 -2.2170 -2.2170 -1.7629 -1.7629 -1.4465 -1.4465 1.4060 1.4060 1.4450 1.4450 2.1771 2.1771 2.2556 2.2556 2.6276 2.6276 3.0204 3.0204 3.6712 3.6712 3.8178 3.8178 7.0170 7.0170 7.5178 7.5178 8.5361 8.5361 9.0185 9.0185 k = 0.3889 0.4811-0.0000 ( 1844 PWs) bands (ev): -4.4908 -4.4908 -4.1146 -4.1146 -4.0004 -4.0004 -3.4552 -3.4552 -2.5409 -2.5409 -2.2305 -2.2305 -1.7978 -1.7978 -1.4695 -1.4695 1.3506 1.3506 1.3843 1.3843 2.1664 2.1664 2.2399 2.2399 2.5350 2.5350 3.0302 3.0302 3.6188 3.6188 3.8320 3.8320 7.0521 7.0521 7.5880 7.5880 8.5325 8.5325 8.9232 8.9232 k = 0.3827 0.4918-0.0000 ( 1830 PWs) bands (ev): -4.4443 -4.4443 -4.0844 -4.0844 -3.9727 -3.9727 -3.4987 -3.4987 -2.4897 -2.4897 -2.2450 -2.2450 -1.8339 -1.8339 -1.4957 -1.4957 1.2993 1.2993 1.3282 1.3282 2.1348 2.1348 2.2543 2.2543 2.4500 2.4500 3.0431 3.0431 3.5650 3.5650 3.8458 3.8458 7.0858 7.0858 7.6571 7.6571 8.5220 8.5220 8.8273 8.8273 k = 0.3765 0.5025-0.0000 ( 1828 PWs) bands (ev): -4.3955 -4.3955 -4.0545 -4.0545 -3.9456 -3.9456 -3.5456 -3.5456 -2.4362 -2.4362 -2.2606 -2.2606 -1.8707 -1.8707 -1.5253 -1.5253 1.2529 1.2529 1.2772 1.2772 2.1026 2.1026 2.2767 2.2767 2.3743 2.3743 3.0584 3.0584 3.5102 3.5102 3.8586 3.8586 7.1170 7.1170 7.7245 7.7245 8.5118 8.5118 8.7326 8.7326 k = 0.3704 0.5132-0.0000 ( 1832 PWs) bands (ev): -4.3445 -4.3445 -4.0256 -4.0256 -3.9198 -3.9198 -3.5958 -3.5958 -2.3807 -2.3807 -2.2766 -2.2766 -1.9076 -1.9076 -1.5582 -1.5582 1.2122 1.2122 1.2320 1.2320 2.0756 2.0756 2.2830 2.2830 2.3252 2.3252 3.0754 3.0754 3.4552 3.4552 3.8704 3.8704 7.1456 7.1456 7.7908 7.7908 8.5037 8.5037 8.6409 8.6409 k = 0.3642 0.5239-0.0000 ( 1828 PWs) bands (ev): -4.2915 -4.2915 -3.9982 -3.9982 -3.8956 -3.8956 -3.6492 -3.6492 -2.3237 -2.3237 -2.2925 -2.2925 -1.9437 -1.9437 -1.5941 -1.5941 1.1774 1.1774 1.1932 1.1932 2.0550 2.0550 2.2335 2.2335 2.3408 2.3408 3.0937 3.0937 3.4010 3.4010 3.8810 3.8810 7.1712 7.1712 7.8565 7.8565 8.4988 8.4988 8.5548 8.5548 k = 0.3580 0.5346-0.0000 ( 1828 PWs) bands (ev): -4.2368 -4.2368 -3.9730 -3.9730 -3.8741 -3.8741 -3.7053 -3.7053 -2.3078 -2.3078 -2.2657 -2.2657 -1.9782 -1.9782 -1.6324 -1.6324 1.1488 1.1488 1.1612 1.1612 2.0410 2.0410 2.1817 2.1817 2.3662 2.3662 3.1131 3.1131 3.3488 3.3488 3.8901 3.8901 7.1932 7.1932 7.9213 7.9213 8.4597 8.4597 8.5110 8.5110 k = 0.3519 0.5453-0.0000 ( 1826 PWs) bands (ev): -4.1808 -4.1808 -3.9508 -3.9508 -3.8558 -3.8558 -3.7637 -3.7637 -2.3215 -2.3215 -2.2083 -2.2083 -2.0098 -2.0098 -1.6719 -1.6719 1.1266 1.1266 1.1362 1.1362 2.0338 2.0338 2.1375 2.1375 2.3901 2.3901 3.1329 3.1329 3.3004 3.3004 3.8976 3.8976 7.2110 7.2110 7.9854 7.9854 8.3827 8.3827 8.5144 8.5144 k = 0.3457 0.5560-0.0000 ( 1822 PWs) bands (ev): -4.1247 -4.1247 -3.9326 -3.9326 -3.8417 -3.8417 -3.8228 -3.8228 -2.3326 -2.3326 -2.1545 -2.1545 -2.0372 -2.0372 -1.7097 -1.7097 1.1108 1.1108 1.1184 1.1184 2.0331 2.0331 2.1016 2.1016 2.4101 2.4101 3.1527 3.1527 3.2578 3.2578 3.9033 3.9033 7.2243 7.2243 8.0489 8.0489 8.3078 8.3078 8.5255 8.5255 k = 0.3395 0.5667-0.0000 ( 1826 PWs) bands (ev): -4.0732 -4.0732 -3.9198 -3.9198 -3.8776 -3.8776 -3.8326 -3.8326 -2.3400 -2.3400 -2.1112 -2.1112 -2.0578 -2.0578 -1.7403 -1.7403 1.1013 1.1013 1.1078 1.1078 2.0383 2.0383 2.0747 2.0747 2.4235 2.4235 3.1710 3.1710 3.2243 3.2243 3.9069 3.9069 7.2321 7.2321 8.1115 8.1115 8.2380 8.2380 8.5407 8.5407 k = 0.3333 0.5774-0.0000 ( 1824 PWs) bands (ev): -4.0460 -4.0460 -3.9181 -3.9181 -3.9032 -3.9032 -3.8294 -3.8294 -2.3428 -2.3428 -2.0945 -2.0945 -2.0644 -2.0644 -1.7533 -1.7533 1.0981 1.0981 1.1044 1.1044 2.0445 2.0445 2.0613 2.0613 2.4285 2.4285 3.1809 3.1809 3.2089 3.2089 3.9081 3.9081 7.2347 7.2347 8.1692 8.1692 8.1778 8.1778 8.5520 8.5520 k = 0.3333 0.5774-0.0000 ( 1824 PWs) bands (ev): -4.0460 -4.0460 -3.9181 -3.9181 -3.9032 -3.9032 -3.8294 -3.8294 -2.3428 -2.3428 -2.0945 -2.0945 -2.0644 -2.0644 -1.7533 -1.7533 1.0981 1.0981 1.1044 1.1044 2.0445 2.0445 2.0613 2.0613 2.4285 2.4285 3.1809 3.1809 3.2089 3.2089 3.9081 3.9081 7.2347 7.2347 8.1692 8.1692 8.1778 8.1778 8.5520 8.5520 k = 0.3270 0.5665-0.0000 ( 1828 PWs) bands (ev): -4.0772 -4.0772 -3.9109 -3.9109 -3.8828 -3.8828 -3.8329 -3.8329 -2.3396 -2.3396 -2.1010 -2.1010 -2.0705 -2.0705 -1.7372 -1.7372 1.1014 1.1014 1.1078 1.1078 2.0389 2.0389 2.0741 2.0741 2.4229 2.4229 3.1764 3.1764 3.2196 3.2196 3.9068 3.9068 7.2322 7.2322 8.1140 8.1140 8.2356 8.2356 8.5433 8.5433 k = 0.3208 0.5556-0.0000 ( 1822 PWs) bands (ev): -4.1405 -4.1405 -3.9154 -3.9154 -3.8439 -3.8439 -3.8262 -3.8262 -2.3294 -2.3294 -2.1208 -2.1208 -2.0849 -2.0849 -1.6918 -1.6918 1.1114 1.1114 1.1179 1.1179 2.0361 2.0361 2.0983 2.0983 2.4058 2.4058 3.1782 3.1782 3.2365 3.2365 3.9027 3.9027 7.2252 7.2252 8.0613 8.0613 8.2960 8.2960 8.5377 8.5377 k = 0.3145 0.5447-0.0000 ( 1825 PWs) bands (ev): -4.2133 -4.2133 -3.9288 -3.9288 -3.8628 -3.8628 -3.7592 -3.7592 -2.3116 -2.3116 -2.1684 -2.1684 -2.0826 -2.0826 -1.6270 -1.6270 1.1279 1.1279 1.1343 1.1343 2.0403 2.0403 2.1289 2.1289 2.3777 2.3777 3.1920 3.1920 3.2532 3.2532 3.8956 3.8956 7.2146 7.2146 8.0154 8.0154 8.3545 8.3545 8.5416 8.5416 k = 0.3082 0.5338-0.0000 ( 1821 PWs) bands (ev): -4.2902 -4.2902 -3.9503 -3.9503 -3.8896 -3.8896 -3.6877 -3.6877 -2.2856 -2.2856 -2.2309 -2.2309 -2.0674 -2.0674 -1.5504 -1.5504 1.1507 1.1507 1.1567 1.1567 2.0515 2.0515 2.1650 2.1650 2.3408 2.3408 3.2170 3.2170 3.2691 3.2691 3.8856 3.8856 7.2021 7.2021 7.9764 7.9764 8.4107 8.4107 8.5554 8.5554 k = 0.3019 0.5229-0.0000 ( 1823 PWs) bands (ev): -4.3696 -4.3696 -3.9796 -3.9796 -3.9239 -3.9239 -3.6134 -3.6134 -2.3014 -2.3014 -2.2511 -2.2511 -2.0423 -2.0423 -1.4663 -1.4663 1.1795 1.1795 1.1847 1.1847 2.0690 2.0690 2.2054 2.2054 2.2985 2.2985 3.2500 3.2500 3.2851 3.2851 3.8725 3.8725 7.1886 7.1886 7.9443 7.9443 8.4638 8.4638 8.5777 8.5777 k = 0.2956 0.5120-0.0000 ( 1831 PWs) bands (ev): -4.4508 -4.4508 -4.0161 -4.0161 -3.9655 -3.9655 -3.5370 -3.5370 -2.3768 -2.3768 -2.2087 -2.2087 -2.0079 -2.0079 -1.3766 -1.3766 1.2137 1.2137 1.2181 1.2181 2.0916 2.0916 2.2348 2.2348 2.2689 2.2689 3.2796 3.2796 3.3103 3.3103 3.8563 3.8563 7.1761 7.1761 7.9194 7.9194 8.5130 8.5130 8.6070 8.6070 k = 0.2893 0.5011-0.0000 ( 1833 PWs) bands (ev): -4.5333 -4.5333 -4.0594 -4.0594 -4.0135 -4.0135 -3.4586 -3.4586 -2.4556 -2.4556 -2.1582 -2.1582 -1.9648 -1.9648 -1.2823 -1.2823 1.2527 1.2527 1.2569 1.2569 2.1139 2.1139 2.2023 2.2023 2.3099 2.3099 3.2935 3.2935 3.3550 3.3550 3.8370 3.8370 7.1653 7.1653 7.9005 7.9005 8.5580 8.5580 8.6418 8.6418 k = 0.2830 0.4902-0.0000 ( 1837 PWs) bands (ev): -4.6166 -4.6166 -4.1086 -4.1086 -4.0672 -4.0672 -3.3787 -3.3787 -2.5369 -2.5369 -2.1004 -2.1004 -1.9136 -1.9136 -1.1841 -1.1841 1.2950 1.2950 1.3015 1.3015 2.1097 2.1097 2.1918 2.1918 2.3650 2.3650 3.3006 3.3006 3.4092 3.4092 3.8149 3.8149 7.1579 7.1579 7.8899 7.8899 8.5982 8.5982 8.6804 8.6804 k = 0.2767 0.4793-0.0000 ( 1833 PWs) bands (ev): -4.7005 -4.7005 -4.1630 -4.1630 -4.1257 -4.1257 -3.2974 -3.2974 -2.6199 -2.6199 -2.0355 -2.0355 -1.8549 -1.8549 -1.0822 -1.0822 1.3400 1.3400 1.3514 1.3514 2.0700 2.0700 2.2227 2.2227 2.4251 2.4251 3.3039 3.3039 3.4687 3.4687 3.7902 3.7902 7.1546 7.1546 7.8872 7.8872 8.6335 8.6335 8.7211 8.7211 k = 0.2704 0.4684-0.0000 ( 1829 PWs) bands (ev): -4.7846 -4.7846 -4.2217 -4.2217 -4.1883 -4.1883 -3.2150 -3.2150 -2.7041 -2.7041 -1.9644 -1.9644 -1.7895 -1.7895 -0.9768 -0.9768 1.3868 1.3868 1.4060 1.4060 2.0243 2.0243 2.2676 2.2676 2.4895 2.4895 3.3040 3.3040 3.5320 3.5320 3.7632 3.7632 7.1561 7.1561 7.8904 7.8904 8.6627 8.6627 8.7621 8.7621 k = 0.2642 0.4575-0.0000 ( 1835 PWs) bands (ev): -4.8689 -4.8689 -4.2839 -4.2839 -4.2543 -4.2543 -3.1317 -3.1317 -2.7890 -2.7890 -1.8875 -1.8875 -1.7179 -1.7179 -0.8682 -0.8682 1.4334 1.4334 1.4649 1.4649 1.9822 1.9822 2.3192 2.3192 2.5576 2.5576 3.3011 3.3011 3.5975 3.5975 3.7342 3.7342 7.1630 7.1630 7.8999 7.8999 8.6847 8.6847 8.8017 8.8017 k = 0.2579 0.4466-0.0000 ( 1839 PWs) bands (ev): -4.9530 -4.9530 -4.3490 -4.3490 -4.3228 -4.3228 -3.0479 -3.0479 -2.8742 -2.8742 -1.8052 -1.8052 -1.6408 -1.6408 -0.7564 -0.7564 1.4768 1.4768 1.5277 1.5277 1.9486 1.9486 2.3761 2.3761 2.6292 2.6292 3.2954 3.2954 3.6631 3.6631 3.7057 3.7057 7.1752 7.1752 7.9154 7.9154 8.6989 8.6989 8.8381 8.8381 k = 0.2516 0.4357-0.0000 ( 1839 PWs) bands (ev): -5.0367 -5.0367 -4.4164 -4.4164 -4.3933 -4.3933 -2.9717 -2.9717 -2.9513 -2.9513 -1.7181 -1.7181 -1.5586 -1.5586 -0.6415 -0.6415 1.5123 1.5123 1.5942 1.5942 1.9291 1.9291 2.4374 2.4374 2.7039 2.7039 3.2870 3.2870 3.6668 3.6668 3.7396 3.7396 7.1937 7.1937 7.9367 7.9367 8.7052 8.7052 8.8720 8.8720 k = 0.2453 0.4248-0.0000 ( 1831 PWs) bands (ev): -5.1198 -5.1198 -4.4855 -4.4855 -4.4652 -4.4652 -3.0460 -3.0460 -2.8774 -2.8774 -1.6266 -1.6266 -1.4719 -1.4719 -0.5235 -0.5235 1.5345 1.5345 1.6641 1.6641 1.9297 1.9297 2.5029 2.5029 2.7813 2.7813 3.2763 3.2763 3.6346 3.6346 3.8105 3.8105 7.2185 7.2185 7.9638 7.9638 8.7035 8.7035 8.9004 8.9004 k = 0.2390 0.4139-0.0000 ( 1835 PWs) bands (ev): -5.2024 -5.2024 -4.5558 -4.5558 -4.5382 -4.5382 -3.1305 -3.1305 -2.7930 -2.7930 -1.5311 -1.5311 -1.3811 -1.3811 -0.4025 -0.4025 1.5403 1.5403 1.7369 1.7369 1.9538 1.9538 2.5718 2.5718 2.8608 2.8608 3.2636 3.2636 3.6012 3.6012 3.8834 3.8834 7.2489 7.2489 7.9951 7.9951 8.6936 8.6936 8.9215 8.9215 k = 0.2327 0.4031-0.0000 ( 1837 PWs) bands (ev): -5.2839 -5.2839 -4.6268 -4.6268 -4.6116 -4.6116 -3.2144 -3.2144 -2.7089 -2.7089 -1.4320 -1.4320 -1.2867 -1.2867 -0.2785 -0.2785 1.5324 1.5324 1.8125 1.8125 1.9992 1.9992 2.6439 2.6439 2.9416 2.9416 3.2495 3.2495 3.5682 3.5682 3.9575 3.9575 7.2849 7.2849 8.0306 8.0306 8.6764 8.6764 8.9340 8.9340 k = 0.2264 0.3922-0.0000 ( 1837 PWs) bands (ev): -5.3644 -5.3644 -4.6982 -4.6982 -4.6852 -4.6852 -3.2975 -3.2975 -2.6256 -2.6256 -1.3295 -1.3295 -1.1890 -1.1890 -0.1516 -0.1516 1.5164 1.5164 1.8904 1.8904 2.0606 2.0606 2.7190 2.7190 3.0222 3.0222 3.2348 3.2348 3.5372 3.5372 4.0324 4.0324 7.3263 7.3263 8.0703 8.0703 8.6525 8.6525 8.9366 8.9366 k = 0.2201 0.3813-0.0000 ( 1841 PWs) bands (ev): -5.4438 -5.4438 -4.7696 -4.7696 -4.7586 -4.7586 -3.3796 -3.3796 -2.5434 -2.5434 -1.2241 -1.2241 -1.0883 -1.0883 -0.0217 -0.0217 1.4974 1.4974 1.9703 1.9703 2.1331 2.1331 2.7966 2.7966 3.0988 3.0988 3.2214 3.2214 3.5106 3.5106 4.1075 4.1075 7.3727 7.3727 8.1134 8.1134 8.6226 8.6226 8.9286 8.9286 k = 0.2138 0.3704-0.0000 ( 1837 PWs) bands (ev): -5.5218 -5.5218 -4.8408 -4.8408 -4.8316 -4.8316 -3.4604 -3.4604 -2.4627 -2.4627 -1.1159 -1.1159 -0.9851 -0.9851 0.1111 0.1111 1.4791 1.4791 2.0518 2.0518 2.2137 2.2137 2.8764 2.8764 3.1573 3.1573 3.2196 3.2196 3.4936 3.4936 4.1833 4.1833 7.4237 7.4237 8.1592 8.1592 8.5877 8.5877 8.9106 8.9106 k = 0.2075 0.3595-0.0000 ( 1835 PWs) bands (ev): -5.5984 -5.5984 -4.9114 -4.9114 -4.9039 -4.9039 -3.5398 -3.5398 -2.3841 -2.3841 -1.0054 -1.0054 -0.8796 -0.8796 0.2467 0.2467 1.4638 1.4638 2.1345 2.1345 2.3002 2.3002 2.9576 2.9576 3.1678 3.1678 3.2499 3.2499 3.4967 3.4967 4.2591 4.2591 7.4788 7.4788 8.2078 8.2078 8.5488 8.5488 8.8830 8.8830 k = 0.2013 0.3486-0.0000 ( 1839 PWs) bands (ev): -5.6735 -5.6735 -4.9812 -4.9812 -4.9753 -4.9753 -3.6177 -3.6177 -2.3079 -2.3079 -0.8929 -0.8929 -0.7724 -0.7724 0.3852 0.3852 1.4531 1.4531 2.2177 2.2177 2.3913 2.3913 3.0390 3.0390 3.1593 3.1593 3.2730 3.2730 3.5323 3.5323 4.3348 4.3348 7.5368 7.5368 8.2570 8.2570 8.5068 8.5068 8.8466 8.8466 k = 0.1950 0.3377-0.0000 ( 1839 PWs) bands (ev): -5.7470 -5.7470 -5.0501 -5.0501 -5.0456 -5.0456 -3.6939 -3.6939 -2.2346 -2.2346 -0.7787 -0.7787 -0.6636 -0.6636 0.5265 0.5265 1.4481 1.4481 2.3010 2.3010 2.4863 2.4863 3.1101 3.1101 3.1596 3.1596 3.2745 3.2745 3.5984 3.5984 4.4101 4.4101 7.5975 7.5975 8.3060 8.3060 8.4634 8.4634 8.8021 8.8021 k = 0.1887 0.3268-0.0000 ( 1831 PWs) bands (ev): -5.8188 -5.8188 -5.1179 -5.1179 -5.1146 -5.1146 -3.7684 -3.7684 -2.1646 -2.1646 -0.6632 -0.6632 -0.5537 -0.5537 0.6706 0.6706 1.4499 1.4499 2.3834 2.3834 2.5845 2.5845 3.1256 3.1256 3.2093 3.2093 3.2732 3.2732 3.6820 3.6820 4.4850 4.4850 7.6607 7.6607 8.3490 8.3490 8.4258 8.4258 8.7464 8.7464 k = 0.1824 0.3159-0.0000 ( 1829 PWs) bands (ev): -5.8888 -5.8888 -5.1843 -5.1843 -5.1822 -5.1822 -3.8410 -3.8410 -2.0984 -2.0984 -0.5467 -0.5467 -0.4432 -0.4432 0.8175 0.8175 1.4592 1.4592 2.4639 2.4639 2.6852 2.6852 3.1229 3.1229 3.2265 3.2265 3.3237 3.3237 3.7745 3.7745 4.5591 4.5591 7.7245 7.7245 8.3442 8.3442 8.4336 8.4336 8.6759 8.6759 k = 0.1761 0.3050-0.0000 ( 1833 PWs) bands (ev): -5.9569 -5.9569 -5.2493 -5.2493 -5.2483 -5.2483 -3.9118 -3.9118 -2.0364 -2.0364 -0.4297 -0.4297 -0.3325 -0.3325 0.9670 0.9670 1.4765 1.4765 2.5410 2.5410 2.7881 2.7881 3.1238 3.1238 3.2143 3.2143 3.4067 3.4067 3.8716 3.8716 4.6324 4.6324 7.7869 7.7869 8.3005 8.3005 8.4773 8.4773 8.5994 8.5994 k = 0.1698 0.2941-0.0000 ( 1843 PWs) bands (ev): -6.0231 -6.0231 -5.3129 -5.3129 -5.3127 -5.3127 -3.9805 -3.9805 -1.9789 -1.9789 -0.3127 -0.3127 -0.2221 -0.2221 1.1192 1.1192 1.5024 1.5024 2.6129 2.6129 2.8925 2.8925 3.1319 3.1319 3.2012 3.2012 3.4945 3.4945 3.9714 3.9714 4.7042 4.7042 7.8475 7.8475 8.2504 8.2504 8.5059 8.5059 8.5408 8.5408 k = 0.1635 0.2832-0.0000 ( 1841 PWs) bands (ev): -6.0874 -6.0874 -5.3754 -5.3754 -5.3746 -5.3746 -4.0471 -4.0471 -1.9260 -1.9260 -0.1961 -0.1961 -0.1123 -0.1123 1.2742 1.2742 1.5373 1.5373 2.6781 2.6781 2.9977 2.9977 3.1490 3.1490 3.1930 3.1930 3.5840 3.5840 4.0733 4.0733 4.7753 4.7753 7.9051 7.9051 8.1987 8.1987 8.4385 8.4385 8.5556 8.5556 k = 0.1572 0.2723-0.0000 ( 1845 PWs) bands (ev): -6.1495 -6.1495 -5.4362 -5.4362 -5.4347 -5.4347 -4.1116 -4.1116 -1.8782 -1.8782 -0.0807 -0.0807 -0.0043 -0.0043 1.4317 1.4317 1.5814 1.5814 2.7346 2.7346 3.0997 3.0997 3.1721 3.1721 3.1997 3.1997 3.6736 3.6736 4.1759 4.1759 4.8450 4.8450 7.9566 7.9566 8.1466 8.1466 8.3624 8.3624 8.5106 8.5106 k = 0.1509 0.2614-0.0000 ( 1853 PWs) bands (ev): -6.2096 -6.2096 -5.4951 -5.4951 -5.4928 -5.4928 -4.1739 -4.1739 -1.8355 -1.8355 0.0330 0.0330 0.1017 0.1017 1.5918 1.5918 1.6348 1.6348 2.7824 2.7824 3.1576 3.1576 3.2285 3.2285 3.2360 3.2360 3.7630 3.7630 4.2789 4.2789 4.9132 4.9132 7.9984 7.9984 8.0958 8.0958 8.2867 8.2867 8.4644 8.4644 k = 0.1447 0.2505-0.0000 ( 1861 PWs) bands (ev): -6.2675 -6.2675 -5.5520 -5.5520 -5.5491 -5.5491 -4.2340 -4.2340 -1.7978 -1.7978 0.1443 0.1443 0.2049 0.2049 1.6975 1.6975 1.7544 1.7544 2.8238 2.8238 3.1696 3.1696 3.2896 3.2896 3.3317 3.3317 3.8518 3.8518 4.3819 4.3819 4.9798 4.9798 8.0133 8.0133 8.0603 8.0603 8.2117 8.2117 8.4245 8.4245 k = 0.1384 0.2397-0.0000 ( 1857 PWs) bands (ev): -6.3232 -6.3232 -5.6068 -5.6068 -5.6034 -5.6034 -4.2918 -4.2918 -1.7650 -1.7650 0.2524 0.2524 0.3047 0.3047 1.7696 1.7696 1.9196 1.9196 2.8618 2.8618 3.1825 3.1825 3.3540 3.3540 3.4396 3.4396 3.9398 3.9398 4.4845 4.4845 5.0449 5.0449 7.9749 7.9749 8.0622 8.0622 8.1384 8.1384 8.3956 8.3956 k = 0.1321 0.2288-0.0000 ( 1865 PWs) bands (ev): -6.3767 -6.3767 -5.6596 -5.6596 -5.6555 -5.6555 -4.3473 -4.3473 -1.7370 -1.7370 0.3563 0.3563 0.4001 0.4001 1.8506 1.8506 2.0869 2.0869 2.8997 2.8997 3.2018 3.2018 3.4249 3.4249 3.5479 3.5479 4.0264 4.0264 4.5859 4.5859 5.1083 5.1083 7.9232 7.9232 8.0455 8.0455 8.0768 8.0768 8.3810 8.3810 k = 0.1258 0.2179-0.0000 ( 1863 PWs) bands (ev): -6.4279 -6.4279 -5.7101 -5.7101 -5.7055 -5.7055 -4.4003 -4.4003 -1.7133 -1.7133 0.4554 0.4554 0.4907 0.4907 1.9406 1.9406 2.2567 2.2567 2.9404 2.9404 3.2292 3.2292 3.4997 3.4997 3.6558 3.6558 4.1119 4.1119 4.6861 4.6861 5.1696 5.1696 7.8695 7.8695 7.9798 7.9798 8.0460 8.0460 8.3821 8.3821 k = 0.1195 0.2070-0.0000 ( 1855 PWs) bands (ev): -6.4767 -6.4767 -5.7584 -5.7584 -5.7534 -5.7534 -4.4509 -4.4509 -1.6939 -1.6939 0.5488 0.5488 0.5757 0.5757 2.0388 2.0388 2.4288 2.4288 2.9863 2.9863 3.2656 3.2656 3.5764 3.5764 3.7628 3.7628 4.1953 4.1953 4.7845 4.7845 5.2300 5.2300 7.8150 7.8150 7.9043 7.9043 8.0087 8.0087 8.3946 8.3946 k = 0.1132 0.1961-0.0000 ( 1847 PWs) bands (ev): -6.5232 -6.5232 -5.8044 -5.8044 -5.7990 -5.7990 -4.4990 -4.4990 -1.6784 -1.6784 0.6357 0.6357 0.6545 0.6545 2.1449 2.1449 2.6031 2.6031 3.0393 3.0393 3.3116 3.3116 3.6537 3.6537 3.8681 3.8681 4.2762 4.2762 4.8805 4.8805 5.2886 5.2886 7.7592 7.7592 7.8259 7.8259 7.9619 7.9619 8.4130 8.4130 k = 0.1069 0.1852-0.0000 ( 1847 PWs) bands (ev): -6.5674 -6.5674 -5.8481 -5.8481 -5.8424 -5.8424 -4.5448 -4.5448 -1.6662 -1.6662 0.7155 0.7155 0.7265 0.7265 2.2584 2.2584 2.7793 2.7793 3.1006 3.1006 3.3675 3.3675 3.7302 3.7302 3.9713 3.9713 4.3545 4.3545 4.9735 4.9735 5.3457 5.3457 7.7012 7.7012 7.7453 7.7453 7.9082 7.9082 8.4326 8.4326 k = 0.1006 0.1743-0.0000 ( 1851 PWs) bands (ev): -6.6092 -6.6092 -5.8895 -5.8895 -5.8834 -5.8834 -4.5880 -4.5880 -1.6570 -1.6570 0.7877 0.7877 0.7917 0.7917 2.3787 2.3787 2.9575 2.9575 3.1709 3.1709 3.4335 3.4335 3.8053 3.8053 4.0718 4.0718 4.4300 4.4300 5.0630 5.0630 5.4014 5.4014 7.6359 7.6359 7.6663 7.6663 7.8490 7.8490 8.4354 8.4354 k = 0.0943 0.1634-0.0000 ( 1857 PWs) bands (ev): -6.6485 -6.6485 -5.9285 -5.9285 -5.9221 -5.9221 -4.6287 -4.6287 -1.6504 -1.6504 0.8497 0.8497 0.8525 0.8525 2.5056 2.5056 3.1377 3.1377 3.2509 3.2509 3.5094 3.5094 3.8782 3.8782 4.1690 4.1690 4.5016 4.5016 5.1485 5.1485 5.4559 5.4559 7.5534 7.5534 7.5977 7.5977 7.7850 7.7850 8.3568 8.3568 k = 0.0881 0.1525-0.0000 ( 1865 PWs) bands (ev): -6.6854 -6.6854 -5.9652 -5.9652 -5.9585 -5.9585 -4.6669 -4.6669 -1.6461 -1.6461 0.9009 0.9009 0.9092 0.9092 2.6380 2.6380 3.3186 3.3186 3.3406 3.3406 3.5953 3.5953 3.9486 3.9486 4.2625 4.2625 4.5704 4.5704 5.2297 5.2297 5.5092 5.5092 7.4581 7.4581 7.5340 7.5340 7.7158 7.7158 8.2504 8.2504 k = 0.0818 0.1416-0.0000 ( 1865 PWs) bands (ev): -6.7198 -6.7198 -5.9994 -5.9994 -5.9924 -5.9924 -4.7026 -4.7026 -1.6435 -1.6435 0.9455 0.9455 0.9586 0.9586 2.7754 2.7754 3.4382 3.4382 3.5024 3.5024 3.6904 3.6904 4.0162 4.0162 4.3514 4.3514 4.6357 4.6357 5.3058 5.3058 5.5615 5.5615 7.3545 7.3545 7.4690 7.4690 7.6410 7.6410 8.1368 8.1368 k = 0.0755 0.1307-0.0000 ( 1861 PWs) bands (ev): -6.7517 -6.7517 -6.0311 -6.0311 -6.0239 -6.0239 -4.7356 -4.7356 -1.6424 -1.6424 0.9838 0.9838 1.0009 1.0009 2.9172 2.9172 3.5450 3.5450 3.6863 3.6863 3.7939 3.7939 4.0807 4.0807 4.4354 4.4354 4.6974 4.6974 5.3767 5.3767 5.6126 5.6126 7.2436 7.2436 7.4006 7.4006 7.5598 7.5598 8.0177 8.0177 k = 0.0692 0.1198-0.0000 ( 1857 PWs) bands (ev): -6.7811 -6.7811 -6.0603 -6.0603 -6.0530 -6.0530 -4.7660 -4.7660 -1.6425 -1.6425 1.0164 1.0164 1.0367 1.0367 3.0626 3.0626 3.6589 3.6589 3.8701 3.8701 3.9058 3.9058 4.1420 4.1420 4.5140 4.5140 4.7552 4.7552 5.4423 5.4423 5.6627 5.6627 7.1256 7.1256 7.3275 7.3275 7.4713 7.4713 7.8935 7.8935 k = 0.0629 0.1089-0.0000 ( 1857 PWs) bands (ev): -6.8081 -6.8081 -6.0871 -6.0871 -6.0796 -6.0796 -4.7939 -4.7939 -1.6435 -1.6435 1.0438 1.0438 1.0667 1.0667 3.2108 3.2108 3.7781 3.7781 4.0188 4.0188 4.0592 4.0592 4.2004 4.2004 4.5867 4.5867 4.8095 4.8095 5.5014 5.5014 5.7109 5.7109 7.0009 7.0009 7.2484 7.2484 7.3748 7.3748 7.7648 7.7648 k = 0.0566 0.0980-0.0000 ( 1865 PWs) bands (ev): -6.8325 -6.8325 -6.1114 -6.1114 -6.1037 -6.1037 -4.8191 -4.8191 -1.6452 -1.6452 1.0666 1.0666 1.0915 1.0915 3.3607 3.3607 3.9002 3.9002 4.1411 4.1411 4.2431 4.2431 4.2567 4.2567 4.6528 4.6528 4.8604 4.8604 5.5541 5.5541 5.7566 5.7566 6.8705 6.8705 7.1620 7.1620 7.2700 7.2700 7.6325 7.6325 k = 0.0503 0.0871-0.0000 ( 1861 PWs) bands (ev): -6.8543 -6.8543 -6.1332 -6.1332 -6.1253 -6.1253 -4.8417 -4.8417 -1.6472 -1.6472 1.0854 1.0854 1.1118 1.1118 3.5111 3.5111 4.0217 4.0217 4.2653 4.2653 4.3136 4.3136 4.4264 4.4264 4.7129 4.7129 4.9090 4.9090 5.6020 5.6020 5.7999 5.7999 6.7356 6.7356 7.0675 7.0675 7.1576 7.1576 7.4981 7.4981 k = 0.0440 0.0763-0.0000 ( 1863 PWs) bands (ev): -6.8737 -6.8737 -6.1524 -6.1524 -6.1444 -6.1444 -4.8617 -4.8617 -1.6494 -1.6494 1.1007 1.1007 1.1283 1.1283 3.6603 3.6603 4.1359 4.1359 4.3724 4.3724 4.3917 4.3917 4.6053 4.6053 4.7667 4.7667 4.9575 4.9575 5.6440 5.6440 5.8392 5.8392 6.5982 6.5982 6.9638 6.9638 7.0386 7.0386 7.3632 7.3632 k = 0.0377 0.0654-0.0000 ( 1865 PWs) bands (ev): -6.8904 -6.8904 -6.1691 -6.1691 -6.1610 -6.1610 -4.8790 -4.8790 -1.6517 -1.6517 1.1128 1.1128 1.1413 1.1413 3.8057 3.8057 4.2339 4.2339 4.4453 4.4453 4.5134 4.5134 4.7721 4.7721 4.8142 4.8142 5.0133 5.0133 5.6807 5.6807 5.8742 5.8742 6.4606 6.4606 6.8501 6.8501 6.9154 6.9154 7.2304 7.2304 k = 0.0314 0.0545-0.0000 ( 1859 PWs) bands (ev): -6.9046 -6.9046 -6.1832 -6.1832 -6.1751 -6.1751 -4.8937 -4.8937 -1.6538 -1.6538 1.1224 1.1224 1.1516 1.1516 3.9443 3.9443 4.3075 4.3075 4.5329 4.5329 4.6296 4.6296 4.8568 4.8568 4.9055 4.9055 5.0985 5.0985 5.7125 5.7125 5.9038 5.9038 6.3274 6.3274 6.7269 6.7269 6.7919 6.7919 7.1027 7.1027 k = 0.0252 0.0436-0.0000 ( 1863 PWs) bands (ev): -6.9162 -6.9162 -6.1948 -6.1948 -6.1866 -6.1866 -4.9057 -4.9057 -1.6557 -1.6557 1.1298 1.1298 1.1595 1.1595 4.0707 4.0707 4.3615 4.3615 4.6272 4.6272 4.7331 4.7331 4.8954 4.8954 4.9850 4.9850 5.2320 5.2320 5.7401 5.7401 5.9267 5.9267 6.2024 6.2024 6.5941 6.5941 6.6726 6.6726 6.9842 6.9842 k = 0.0189 0.0327-0.0000 ( 1871 PWs) bands (ev): -6.9253 -6.9253 -6.2038 -6.2038 -6.1956 -6.1956 -4.9150 -4.9150 -1.6574 -1.6574 1.1353 1.1353 1.1653 1.1653 4.1765 4.1765 4.4061 4.4061 4.7123 4.7123 4.8179 4.8179 4.9325 4.9325 5.0352 5.0352 5.3868 5.3868 5.7661 5.7661 5.9396 5.9396 6.0956 6.0956 6.4524 6.4524 6.5643 6.5643 6.8807 6.8807 k = 0.0126 0.0218-0.0000 ( 1879 PWs) bands (ev): -6.9318 -6.9318 -6.2103 -6.2103 -6.2020 -6.2020 -4.9217 -4.9217 -1.6585 -1.6585 1.1391 1.1391 1.1693 1.1693 4.2522 4.2522 4.4478 4.4478 4.7746 4.7746 4.8775 4.8775 4.9691 4.9691 5.0762 5.0762 5.5323 5.5323 5.7987 5.7987 5.9322 5.9322 6.0258 6.0258 6.3043 6.3043 6.4755 6.4755 6.7988 6.7988 k = 0.0063 0.0109-0.0000 ( 1883 PWs) bands (ev): -6.9357 -6.9357 -6.2141 -6.2141 -6.2058 -6.2058 -4.9257 -4.9257 -1.6593 -1.6593 1.1413 1.1413 1.1715 1.1715 4.2941 4.2941 4.4829 4.4829 4.8089 4.8089 4.9106 4.9106 4.9995 4.9995 5.1067 5.1067 5.6320 5.6320 5.8594 5.8594 5.9092 5.9092 6.0048 6.0048 6.1542 6.1542 6.4161 6.4161 6.7457 6.7457 k = 0.0000 0.0000 0.0000 ( 1871 PWs) bands (ev): -6.9370 -6.9370 -6.2154 -6.2154 -6.2071 -6.2071 -4.9271 -4.9271 -1.6595 -1.6595 1.1420 1.1420 1.1723 1.1723 4.3072 4.3072 4.4975 4.4975 4.8195 4.8195 4.9210 4.9210 5.0119 5.0119 5.1183 5.1183 5.6623 5.6623 5.8770 5.8770 5.9666 5.9666 6.0082 6.0082 6.0344 6.0344 6.3952 6.3952 6.7274 6.7274 k = 0.0000 0.0000 0.0000 ( 1871 PWs) bands (ev): -6.9370 -6.9370 -6.2154 -6.2154 -6.2071 -6.2071 -4.9271 -4.9271 -1.6595 -1.6595 1.1420 1.1420 1.1723 1.1723 4.3072 4.3072 4.4975 4.4975 4.8195 4.8195 4.9210 4.9210 5.0119 5.0119 5.1183 5.1183 5.6623 5.6623 5.8770 5.8770 5.9666 5.9666 6.0082 6.0082 6.0344 6.0344 6.3952 6.3952 6.7274 6.7274 k = 0.0000 0.0000 0.0127 ( 1877 PWs) bands (ev): -6.9357 -6.9357 -6.2682 -6.2682 -6.1525 -6.1525 -4.9316 -4.9316 -1.6523 -1.6523 0.9751 0.9751 1.3422 1.3422 4.3082 4.3082 4.4985 4.4985 4.8040 4.8040 4.9375 4.9375 4.9968 4.9968 5.1345 5.1345 5.6273 5.6273 5.8444 5.8444 5.9214 5.9214 5.9635 5.9635 6.1803 6.1803 6.3887 6.3887 6.7348 6.7348 k = 0.0000 0.0000 0.0254 ( 1889 PWs) bands (ev): -6.9318 -6.9318 -6.3230 -6.3230 -6.0922 -6.0922 -4.9451 -4.9451 -1.6306 -1.6306 0.7969 0.7969 1.5289 1.5289 4.3108 4.3108 4.5010 4.5010 4.7722 4.7722 4.9651 4.9651 4.9727 4.9727 5.1696 5.1696 5.5096 5.5096 5.7836 5.7836 5.9100 5.9100 5.9543 5.9543 6.3442 6.3442 6.3706 6.3706 6.7551 6.7551 k = 0.0000 0.0000 0.0381 ( 1883 PWs) bands (ev): -6.9252 -6.9252 -6.3758 -6.3758 -6.0302 -6.0302 -4.9673 -4.9673 -1.5950 -1.5950 0.6220 0.6220 1.7185 1.7185 4.3161 4.3161 4.5064 4.5064 4.7367 4.7367 4.9297 4.9297 5.0146 5.0146 5.2115 5.2115 5.3389 5.3389 5.7505 5.7505 5.9124 5.9124 5.9410 5.9410 6.3446 6.3446 6.5023 6.5023 6.7853 6.7853 k = 0.0000 0.0000 0.0507 ( 1871 PWs) bands (ev): -6.9160 -6.9160 -6.4265 -6.4265 -5.9666 -5.9666 -4.9974 -4.9974 -1.5458 -1.5458 0.4504 0.4504 1.9105 1.9105 4.3235 4.3235 4.5139 4.5139 4.7004 4.7004 4.8932 4.8932 5.0592 5.0592 5.1488 5.1488 5.2564 5.2564 5.7251 5.7251 5.9196 5.9196 5.9229 5.9229 6.3142 6.3142 6.6482 6.6482 6.8215 6.8215 k = 0.0000 0.0000 0.0634 ( 1871 PWs) bands (ev): -6.9043 -6.9043 -6.4751 -6.4751 -5.9018 -5.9018 -5.0349 -5.0349 -1.4840 -1.4840 0.2825 0.2825 2.1048 2.1048 4.3328 4.3328 4.5232 4.5232 4.6645 4.6645 4.8572 4.8572 4.9508 4.9508 5.1050 5.1050 5.3026 5.3026 5.6983 5.6983 5.8990 5.8990 5.9296 5.9296 6.2814 6.2814 6.7779 6.7779 6.8611 6.8611 k = 0.0000 0.0000 0.0761 ( 1871 PWs) bands (ev): -6.8900 -6.8900 -6.5214 -6.5214 -5.8359 -5.8359 -5.0788 -5.0788 -1.4103 -1.4103 0.1185 0.1185 2.3012 2.3012 4.3441 4.3441 4.5346 4.5346 4.6297 4.6297 4.7490 4.7490 4.8221 4.8221 5.1518 5.1518 5.3498 5.3498 5.6680 5.6680 5.8701 5.8701 5.9423 5.9423 6.2477 6.2477 6.8881 6.8881 6.9034 6.9034 k = 0.0000 0.0000 0.0888 ( 1871 PWs) bands (ev): -6.8731 -6.8731 -6.5655 -6.5655 -5.7692 -5.7692 -5.1283 -5.1283 -1.3256 -1.3256 -0.0413 -0.0413 2.4995 2.4995 4.3575 4.3575 4.5447 4.5447 4.5480 4.5480 4.5963 4.5963 4.7885 4.7885 5.1991 5.1991 5.3976 5.3976 5.6353 5.6353 5.8379 5.8379 5.9569 5.9569 6.2140 6.2140 6.9446 6.9446 6.9758 6.9758 k = 0.0000 0.0000 0.1015 ( 1871 PWs) bands (ev): -6.8537 -6.8537 -6.6072 -6.6072 -5.7017 -5.7017 -5.1826 -5.1826 -1.2309 -1.2309 -0.1967 -0.1967 2.6996 2.6996 4.3389 4.3389 4.3729 4.3729 4.5635 4.5635 4.5644 4.5644 4.7564 4.7564 5.2466 5.2466 5.4456 5.4456 5.5996 5.5996 5.8022 5.8022 5.9738 5.9738 6.1810 6.1810 6.9846 6.9846 7.0402 7.0402 k = 0.0000 0.0000 0.1142 ( 1866 PWs) bands (ev): -6.8315 -6.8315 -6.6466 -6.6466 -5.6339 -5.6339 -5.2409 -5.2409 -1.1268 -1.1268 -0.3473 -0.3473 2.9013 2.9013 4.1335 4.1335 4.3902 4.3902 4.5342 4.5342 4.5809 4.5809 4.7259 4.7259 5.2941 5.2941 5.4937 5.4937 5.5614 5.5614 5.7638 5.7638 5.9929 5.9929 6.1491 6.1491 7.0218 7.0218 7.0827 7.0827 k = 0.0000 0.0000 0.1268 ( 1866 PWs) bands (ev): -6.8069 -6.8069 -6.6836 -6.6836 -5.5660 -5.5660 -5.3022 -5.3022 -1.0143 -1.0143 -0.4928 -0.4928 3.1044 3.1044 3.9269 3.9269 4.4095 4.4095 4.5056 4.5056 4.6004 4.6004 4.6972 4.6972 5.3413 5.3413 5.5206 5.5206 5.5414 5.5414 5.7227 5.7227 6.0141 6.0141 6.1185 6.1185 7.0549 7.0549 7.1046 7.1046 k = 0.0000 0.0000 0.1395 ( 1866 PWs) bands (ev): -6.7798 -6.7798 -6.7182 -6.7182 -5.4984 -5.4984 -5.3659 -5.3659 -0.8940 -0.8940 -0.6327 -0.6327 3.3087 3.3087 3.7204 3.7204 4.4307 4.4307 4.4788 4.4788 4.6217 4.6217 4.6702 4.6702 5.3879 5.3879 5.4778 5.4778 5.5885 5.5885 5.6795 5.6795 6.0374 6.0374 6.0896 6.0896 7.0820 7.0820 7.1097 7.1097 k = 0.0000 0.0000 0.1522 ( 1848 PWs) bands (ev): -6.7502 -6.7502 -6.7502 -6.7502 -5.4315 -5.4315 -5.4315 -5.4315 -0.7666 -0.7666 -0.7666 -0.7666 3.5144 3.5144 3.5144 3.5144 4.4538 4.4538 4.4538 4.4538 4.6451 4.6451 4.6451 4.6451 5.4335 5.4335 5.4335 5.4335 5.6347 5.6347 5.6347 5.6347 6.0626 6.0626 6.0626 6.0626 7.1014 7.1014 7.1014 7.1014 k = 0.0000 0.0000 0.1522 ( 1848 PWs) bands (ev): -6.7502 -6.7502 -6.7502 -6.7502 -5.4315 -5.4315 -5.4315 -5.4315 -0.7666 -0.7666 -0.7666 -0.7666 3.5144 3.5144 3.5144 3.5144 4.4538 4.4538 4.4538 4.4538 4.6451 4.6451 4.6451 4.6451 5.4335 5.4335 5.4335 5.4335 5.6347 5.6347 5.6347 5.6347 6.0626 6.0626 6.0626 6.0626 7.1014 7.1014 7.1014 7.1014 k = 0.0109 0.0063 0.1522 ( 1858 PWs) bands (ev): -6.7490 -6.7490 -6.7490 -6.7490 -5.4302 -5.4302 -5.4302 -5.4302 -0.7665 -0.7665 -0.7665 -0.7665 3.5104 3.5104 3.5104 3.5104 4.4416 4.4416 4.4416 4.4416 4.6318 4.6318 4.6318 4.6318 5.4254 5.4254 5.4254 5.4254 5.6251 5.6251 5.6251 5.6251 6.0841 6.0841 6.0841 6.0841 7.1184 7.1184 7.1184 7.1184 k = 0.0217 0.0126 0.1522 ( 1858 PWs) bands (ev): -6.7451 -6.7451 -6.7451 -6.7451 -5.4264 -5.4264 -5.4264 -5.4264 -0.7663 -0.7663 -0.7663 -0.7663 3.4985 3.4985 3.4985 3.4985 4.4017 4.4017 4.4017 4.4017 4.5991 4.5991 4.5991 4.5991 5.4001 5.4001 5.4001 5.4001 5.5999 5.5999 5.5999 5.5999 6.1452 6.1452 6.1452 6.1452 7.1670 7.1670 7.1670 7.1670 k = 0.0326 0.0188 0.1522 ( 1862 PWs) bands (ev): -6.7387 -6.7387 -6.7387 -6.7387 -5.4200 -5.4200 -5.4200 -5.4200 -0.7659 -0.7659 -0.7659 -0.7659 3.4783 3.4783 3.4783 3.4783 4.3291 4.3291 4.3291 4.3291 4.5608 4.5608 4.5608 4.5608 5.3549 5.3549 5.3549 5.3549 5.5670 5.5670 5.5670 5.5670 6.2368 6.2368 6.2368 6.2368 7.2406 7.2406 7.2406 7.2406 k = 0.0435 0.0251 0.1522 ( 1870 PWs) bands (ev): -6.7297 -6.7297 -6.7297 -6.7297 -5.4110 -5.4110 -5.4110 -5.4110 -0.7655 -0.7655 -0.7655 -0.7655 3.4490 3.4490 3.4490 3.4490 4.2269 4.2269 4.2269 4.2269 4.5236 4.5236 4.5236 4.5236 5.2907 5.2907 5.2907 5.2907 5.5327 5.5327 5.5327 5.5327 6.3491 6.3491 6.3491 6.3491 7.3309 7.3309 7.3309 7.3309 k = 0.0543 0.0314 0.1522 ( 1870 PWs) bands (ev): -6.7182 -6.7182 -6.7182 -6.7182 -5.3994 -5.3994 -5.3994 -5.3994 -0.7651 -0.7651 -0.7651 -0.7651 3.4098 3.4098 3.4098 3.4098 4.1045 4.1045 4.1045 4.1045 4.4870 4.4870 4.4870 4.4870 5.2134 5.2134 5.2134 5.2134 5.4992 5.4992 5.4992 5.4992 6.4735 6.4735 6.4735 6.4735 7.4294 7.4294 7.4294 7.4294 k = 0.0652 0.0377 0.1522 ( 1858 PWs) bands (ev): -6.7041 -6.7041 -6.7041 -6.7041 -5.3852 -5.3852 -5.3852 -5.3852 -0.7649 -0.7649 -0.7649 -0.7649 3.3597 3.3597 3.3597 3.3597 3.9704 3.9704 3.9704 3.9704 4.4491 4.4491 4.4491 4.4491 5.1297 5.1297 5.1297 5.1297 5.4655 5.4655 5.4655 5.4655 6.6031 6.6031 6.6031 6.6031 7.5277 7.5277 7.5277 7.5277 k = 0.0761 0.0439 0.1522 ( 1844 PWs) bands (ev): -6.6874 -6.6874 -6.6874 -6.6874 -5.3685 -5.3685 -5.3685 -5.3685 -0.7650 -0.7650 -0.7650 -0.7650 3.2971 3.2971 3.2971 3.2971 3.8300 3.8300 3.8300 3.8300 4.4087 4.4087 4.4087 4.4087 5.0448 5.0448 5.0448 5.0448 5.4307 5.4307 5.4307 5.4307 6.7314 6.7314 6.7314 6.7314 7.6174 7.6174 7.6174 7.6174 k = 0.0870 0.0502 0.1522 ( 1854 PWs) bands (ev): -6.6683 -6.6683 -6.6683 -6.6683 -5.3493 -5.3493 -5.3493 -5.3493 -0.7657 -0.7657 -0.7657 -0.7657 3.2208 3.2208 3.2208 3.2208 3.6874 3.6874 3.6874 3.6874 4.3651 4.3651 4.3651 4.3651 4.9621 4.9621 4.9621 4.9621 5.3929 5.3929 5.3929 5.3929 6.8527 6.8527 6.8527 6.8527 7.6902 7.6902 7.6902 7.6902 k = 0.0978 0.0565 0.1522 ( 1854 PWs) bands (ev): -6.6465 -6.6465 -6.6465 -6.6465 -5.3276 -5.3276 -5.3276 -5.3276 -0.7671 -0.7671 -0.7671 -0.7671 3.1305 3.1305 3.1305 3.1305 3.5458 3.5458 3.5458 3.5458 4.3189 4.3189 4.3189 4.3189 4.8856 4.8856 4.8856 4.8856 5.3530 5.3530 5.3530 5.3530 6.9607 6.9607 6.9607 6.9607 7.7425 7.7425 7.7425 7.7425 k = 0.1087 0.0628 0.1522 ( 1854 PWs) bands (ev): -6.6223 -6.6223 -6.6223 -6.6223 -5.3033 -5.3033 -5.3033 -5.3033 -0.7696 -0.7696 -0.7696 -0.7696 3.0259 3.0259 3.0259 3.0259 3.4070 3.4070 3.4070 3.4070 4.2700 4.2700 4.2700 4.2700 4.8163 4.8163 4.8163 4.8163 5.3105 5.3105 5.3105 5.3105 7.0487 7.0487 7.0487 7.0487 7.7766 7.7766 7.7766 7.7766 k = 0.1196 0.0690 0.1522 ( 1858 PWs) bands (ev): -6.5956 -6.5956 -6.5956 -6.5956 -5.2765 -5.2765 -5.2765 -5.2765 -0.7735 -0.7735 -0.7735 -0.7735 2.9079 2.9079 2.9079 2.9079 3.2719 3.2719 3.2719 3.2719 4.2190 4.2190 4.2190 4.2190 4.7548 4.7548 4.7548 4.7548 5.2657 5.2657 5.2657 5.2657 7.1100 7.1100 7.1100 7.1100 7.8009 7.8009 7.8009 7.8009 k = 0.1304 0.0753 0.1522 ( 1862 PWs) bands (ev): -6.5664 -6.5664 -6.5664 -6.5664 -5.2473 -5.2473 -5.2473 -5.2473 -0.7791 -0.7791 -0.7791 -0.7791 2.7791 2.7791 2.7791 2.7791 3.1405 3.1405 3.1405 3.1405 4.1662 4.1662 4.1662 4.1662 4.7009 4.7009 4.7009 4.7009 5.2186 5.2186 5.2186 5.2186 7.1410 7.1410 7.1410 7.1410 7.8233 7.8233 7.8233 7.8233 k = 0.1413 0.0816 0.1522 ( 1858 PWs) bands (ev): -6.5347 -6.5347 -6.5347 -6.5347 -5.2156 -5.2156 -5.2156 -5.2156 -0.7868 -0.7868 -0.7868 -0.7868 2.6418 2.6418 2.6418 2.6418 3.0124 3.0124 3.0124 3.0124 4.1120 4.1120 4.1120 4.1120 4.6540 4.6540 4.6540 4.6540 5.1703 5.1703 5.1703 5.1703 7.1432 7.1432 7.1432 7.1432 7.8460 7.8460 7.8460 7.8460 k = 0.1522 0.0879 0.1522 ( 1850 PWs) bands (ev): -6.5006 -6.5006 -6.5006 -6.5006 -5.1814 -5.1814 -5.1814 -5.1814 -0.7970 -0.7970 -0.7970 -0.7970 2.4983 2.4983 2.4983 2.4983 2.8874 2.8874 2.8874 2.8874 4.0570 4.0570 4.0570 4.0570 4.6133 4.6133 4.6133 4.6133 5.1209 5.1209 5.1209 5.1209 7.1224 7.1224 7.1224 7.1224 7.8660 7.8660 7.8660 7.8660 k = 0.1630 0.0941 0.1522 ( 1850 PWs) bands (ev): -6.4640 -6.4640 -6.4640 -6.4640 -5.1449 -5.1449 -5.1449 -5.1449 -0.8103 -0.8103 -0.8103 -0.8103 2.3508 2.3508 2.3508 2.3508 2.7655 2.7655 2.7655 2.7655 4.0013 4.0013 4.0013 4.0013 4.5773 4.5773 4.5773 4.5773 5.0703 5.0703 5.0703 5.0703 7.0856 7.0856 7.0856 7.0856 7.8791 7.8791 7.8791 7.8791 k = 0.1739 0.1004 0.1522 ( 1854 PWs) bands (ev): -6.4250 -6.4250 -6.4250 -6.4250 -5.1060 -5.1060 -5.1060 -5.1060 -0.8272 -0.8272 -0.8272 -0.8272 2.2004 2.2004 2.2004 2.2004 2.6472 2.6472 2.6472 2.6472 3.9452 3.9452 3.9452 3.9452 4.5451 4.5451 4.5451 4.5451 5.0192 5.0192 5.0192 5.0192 7.0389 7.0389 7.0389 7.0389 7.8826 7.8826 7.8826 7.8826 k = 0.1848 0.1067 0.1522 ( 1850 PWs) bands (ev): -6.3836 -6.3836 -6.3836 -6.3836 -5.0648 -5.0648 -5.0648 -5.0648 -0.8482 -0.8482 -0.8482 -0.8482 2.0485 2.0485 2.0485 2.0485 2.5338 2.5338 2.5338 2.5338 3.8893 3.8893 3.8893 3.8893 4.5157 4.5157 4.5157 4.5157 4.9678 4.9678 4.9678 4.9678 6.9869 6.9869 6.9869 6.9869 7.8760 7.8760 7.8760 7.8760 k = 0.1957 0.1130 0.1522 ( 1854 PWs) bands (ev): -6.3399 -6.3399 -6.3399 -6.3399 -5.0213 -5.0213 -5.0213 -5.0213 -0.8737 -0.8737 -0.8737 -0.8737 1.8954 1.8954 1.8954 1.8954 2.4260 2.4260 2.4260 2.4260 3.8334 3.8334 3.8334 3.8334 4.4878 4.4878 4.4878 4.4878 4.9163 4.9163 4.9163 4.9163 6.9325 6.9325 6.9325 6.9325 7.8600 7.8600 7.8600 7.8600 k = 0.2065 0.1192 0.1522 ( 1852 PWs) bands (ev): -6.2939 -6.2939 -6.2939 -6.2939 -4.9756 -4.9756 -4.9756 -4.9756 -0.9043 -0.9043 -0.9043 -0.9043 1.7417 1.7417 1.7417 1.7417 2.3252 2.3252 2.3252 2.3252 3.7781 3.7781 3.7781 3.7781 4.4606 4.4606 4.4606 4.4606 4.8650 4.8650 4.8650 4.8650 6.8781 6.8781 6.8781 6.8781 7.8362 7.8362 7.8362 7.8362 k = 0.2174 0.1255 0.1522 ( 1846 PWs) bands (ev): -6.2456 -6.2456 -6.2456 -6.2456 -4.9277 -4.9277 -4.9277 -4.9277 -0.9404 -0.9404 -0.9404 -0.9404 1.5877 1.5877 1.5877 1.5877 2.2324 2.2324 2.2324 2.2324 3.7237 3.7237 3.7237 3.7237 4.4333 4.4333 4.4333 4.4333 4.8142 4.8142 4.8142 4.8142 6.8253 6.8253 6.8253 6.8253 7.8065 7.8065 7.8065 7.8065 k = 0.2283 0.1318 0.1522 ( 1850 PWs) bands (ev): -6.1951 -6.1951 -6.1951 -6.1951 -4.8777 -4.8777 -4.8777 -4.8777 -0.9823 -0.9823 -0.9823 -0.9823 1.4334 1.4334 1.4334 1.4334 2.1482 2.1482 2.1482 2.1482 3.6700 3.6700 3.6700 3.6700 4.4051 4.4051 4.4051 4.4051 4.7639 4.7639 4.7639 4.7639 6.7749 6.7749 6.7749 6.7749 7.7719 7.7719 7.7719 7.7719 k = 0.2391 0.1381 0.1522 ( 1850 PWs) bands (ev): -6.1424 -6.1424 -6.1424 -6.1424 -4.8258 -4.8258 -4.8258 -4.8258 -1.0303 -1.0303 -1.0303 -1.0303 1.2794 1.2794 1.2794 1.2794 2.0735 2.0735 2.0735 2.0735 3.6175 3.6175 3.6175 3.6175 4.3754 4.3754 4.3754 4.3754 4.7146 4.7146 4.7146 4.7146 6.7281 6.7281 6.7281 6.7281 7.7343 7.7343 7.7343 7.7343 k = 0.2500 0.1443 0.1522 ( 1846 PWs) bands (ev): -6.0875 -6.0875 -6.0875 -6.0875 -4.7719 -4.7719 -4.7719 -4.7719 -1.0844 -1.0844 -1.0844 -1.0844 1.1257 1.1257 1.1257 1.1257 2.0087 2.0087 2.0087 2.0087 3.5664 3.5664 3.5664 3.5664 4.3437 4.3437 4.3437 4.3437 4.6664 4.6664 4.6664 4.6664 6.6855 6.6855 6.6855 6.6855 7.6947 7.6947 7.6947 7.6947 k = 0.2609 0.1506 0.1522 ( 1846 PWs) bands (ev): -6.0306 -6.0306 -6.0306 -6.0306 -4.7162 -4.7162 -4.7162 -4.7162 -1.1444 -1.1444 -1.1444 -1.1444 0.9725 0.9725 0.9725 0.9725 1.9541 1.9541 1.9541 1.9541 3.5165 3.5165 3.5165 3.5165 4.3096 4.3096 4.3096 4.3096 4.6191 4.6191 4.6191 4.6191 6.6473 6.6473 6.6473 6.6473 7.6539 7.6539 7.6539 7.6539 k = 0.2717 0.1569 0.1522 ( 1852 PWs) bands (ev): -5.9718 -5.9718 -5.9718 -5.9718 -4.6588 -4.6588 -4.6588 -4.6588 -1.2102 -1.2102 -1.2102 -1.2102 0.8202 0.8202 0.8202 0.8202 1.9093 1.9093 1.9093 1.9093 3.4681 3.4681 3.4681 3.4681 4.2730 4.2730 4.2730 4.2730 4.5731 4.5731 4.5731 4.5731 6.6137 6.6137 6.6137 6.6137 7.6126 7.6126 7.6126 7.6126 k = 0.2826 0.1632 0.1522 ( 1850 PWs) bands (ev): -5.9110 -5.9110 -5.9110 -5.9110 -4.6000 -4.6000 -4.6000 -4.6000 -1.2812 -1.2812 -1.2812 -1.2812 0.6690 0.6690 0.6690 0.6690 1.8747 1.8747 1.8747 1.8747 3.4215 3.4215 3.4215 3.4215 4.2335 4.2335 4.2335 4.2335 4.5283 4.5283 4.5283 4.5283 6.5853 6.5853 6.5853 6.5853 7.5720 7.5720 7.5720 7.5720 k = 0.2935 0.1694 0.1522 ( 1850 PWs) bands (ev): -5.8484 -5.8484 -5.8484 -5.8484 -4.5398 -4.5398 -4.5398 -4.5398 -1.3568 -1.3568 -1.3568 -1.3568 0.5190 0.5190 0.5190 0.5190 1.8496 1.8496 1.8496 1.8496 3.3767 3.3767 3.3767 3.3767 4.1911 4.1911 4.1911 4.1911 4.4850 4.4850 4.4850 4.4850 6.5615 6.5615 6.5615 6.5615 7.5323 7.5323 7.5323 7.5323 k = 0.3043 0.1757 0.1522 ( 1846 PWs) bands (ev): -5.7842 -5.7842 -5.7842 -5.7842 -4.4785 -4.4785 -4.4785 -4.4785 -1.4363 -1.4363 -1.4363 -1.4363 0.3706 0.3706 0.3706 0.3706 1.8334 1.8334 1.8334 1.8334 3.3336 3.3336 3.3336 3.3336 4.1458 4.1458 4.1458 4.1458 4.4430 4.4430 4.4430 4.4430 6.5424 6.5424 6.5424 6.5424 7.4939 7.4939 7.4939 7.4939 k = 0.3152 0.1820 0.1522 ( 1842 PWs) bands (ev): -5.7184 -5.7184 -5.7184 -5.7184 -4.4164 -4.4164 -4.4164 -4.4164 -1.5189 -1.5189 -1.5189 -1.5189 0.2239 0.2239 0.2239 0.2239 1.8258 1.8258 1.8258 1.8258 3.2926 3.2926 3.2926 3.2926 4.0979 4.0979 4.0979 4.0979 4.4027 4.4027 4.4027 4.4027 6.5279 6.5279 6.5279 6.5279 7.4572 7.4572 7.4572 7.4572 k = 0.3261 0.1883 0.1522 ( 1836 PWs) bands (ev): -5.6512 -5.6512 -5.6512 -5.6512 -4.3539 -4.3539 -4.3539 -4.3539 -1.6035 -1.6035 -1.6035 -1.6035 0.0795 0.0795 0.0795 0.0795 1.8258 1.8258 1.8258 1.8258 3.2535 3.2535 3.2535 3.2535 4.0473 4.0473 4.0473 4.0473 4.3641 4.3641 4.3641 4.3641 6.5171 6.5171 6.5171 6.5171 7.4228 7.4228 7.4228 7.4228 k = 0.3370 0.1945 0.1522 ( 1832 PWs) bands (ev): -5.5828 -5.5828 -5.5828 -5.5828 -4.2912 -4.2912 -4.2912 -4.2912 -1.6893 -1.6893 -1.6893 -1.6893 -0.0627 -0.0627 -0.0627 -0.0627 1.8328 1.8328 1.8328 1.8328 3.2165 3.2165 3.2165 3.2165 3.9945 3.9945 3.9945 3.9945 4.3274 4.3274 4.3274 4.3274 6.5099 6.5099 6.5099 6.5099 7.3906 7.3906 7.3906 7.3906 k = 0.3478 0.2008 0.1522 ( 1836 PWs) bands (ev): -5.5134 -5.5134 -5.5134 -5.5134 -4.2289 -4.2289 -4.2289 -4.2289 -1.7750 -1.7750 -1.7750 -1.7750 -0.2023 -0.2023 -0.2023 -0.2023 1.8461 1.8461 1.8461 1.8461 3.1817 3.1817 3.1817 3.1817 3.9394 3.9394 3.9394 3.9394 4.2927 4.2927 4.2927 4.2927 6.5057 6.5057 6.5057 6.5057 7.3609 7.3609 7.3609 7.3609 k = 0.3587 0.2071 0.1522 ( 1836 PWs) bands (ev): -5.4433 -5.4433 -5.4433 -5.4433 -4.1676 -4.1676 -4.1676 -4.1676 -1.8596 -1.8596 -1.8596 -1.8596 -0.3389 -0.3389 -0.3389 -0.3389 1.8648 1.8648 1.8648 1.8648 3.1491 3.1491 3.1491 3.1491 3.8828 3.8828 3.8828 3.8828 4.2600 4.2600 4.2600 4.2600 6.5037 6.5037 6.5037 6.5037 7.3341 7.3341 7.3341 7.3341 k = 0.3696 0.2134 0.1522 ( 1840 PWs) bands (ev): -5.3729 -5.3729 -5.3729 -5.3729 -4.1079 -4.1079 -4.1079 -4.1079 -1.9418 -1.9418 -1.9418 -1.9418 -0.4720 -0.4720 -0.4720 -0.4720 1.8884 1.8884 1.8884 1.8884 3.1186 3.1186 3.1186 3.1186 3.8251 3.8251 3.8251 3.8251 4.2292 4.2292 4.2292 4.2292 6.5042 6.5042 6.5042 6.5042 7.3105 7.3105 7.3105 7.3105 k = 0.3804 0.2196 0.1522 ( 1836 PWs) bands (ev): -5.3024 -5.3024 -5.3024 -5.3024 -4.0507 -4.0507 -4.0507 -4.0507 -2.0202 -2.0202 -2.0202 -2.0202 -0.6014 -0.6014 -0.6014 -0.6014 1.9160 1.9160 1.9160 1.9160 3.0905 3.0905 3.0905 3.0905 3.7666 3.7666 3.7666 3.7666 4.2009 4.2009 4.2009 4.2009 6.5059 6.5059 6.5059 6.5059 7.2898 7.2898 7.2898 7.2898 k = 0.3913 0.2259 0.1522 ( 1836 PWs) bands (ev): -5.2324 -5.2324 -5.2324 -5.2324 -3.9970 -3.9970 -3.9970 -3.9970 -2.0935 -2.0935 -2.0935 -2.0935 -0.7266 -0.7266 -0.7266 -0.7266 1.9467 1.9467 1.9467 1.9467 3.0647 3.0647 3.0647 3.0647 3.7080 3.7080 3.7080 3.7080 4.1750 4.1750 4.1750 4.1750 6.5083 6.5083 6.5083 6.5083 7.2712 7.2712 7.2712 7.2712 k = 0.4022 0.2322 0.1522 ( 1834 PWs) bands (ev): -5.1635 -5.1635 -5.1635 -5.1635 -3.9477 -3.9477 -3.9477 -3.9477 -2.1602 -2.1602 -2.1602 -2.1602 -0.8468 -0.8468 -0.8468 -0.8468 1.9798 1.9798 1.9798 1.9798 3.0412 3.0412 3.0412 3.0412 3.6500 3.6500 3.6500 3.6500 4.1516 4.1516 4.1516 4.1516 6.5113 6.5113 6.5113 6.5113 7.2561 7.2561 7.2561 7.2561 k = 0.4130 0.2385 0.1522 ( 1834 PWs) bands (ev): -5.0963 -5.0963 -5.0963 -5.0963 -3.9040 -3.9040 -3.9040 -3.9040 -2.2189 -2.2189 -2.2189 -2.2189 -0.9614 -0.9614 -0.9614 -0.9614 2.0143 2.0143 2.0143 2.0143 3.0201 3.0201 3.0201 3.0201 3.5934 3.5934 3.5934 3.5934 4.1305 4.1305 4.1305 4.1305 6.5145 6.5145 6.5145 6.5145 7.2440 7.2440 7.2440 7.2440 k = 0.4239 0.2447 0.1522 ( 1836 PWs) bands (ev): -5.0317 -5.0317 -5.0317 -5.0317 -3.8669 -3.8669 -3.8669 -3.8669 -2.2683 -2.2683 -2.2683 -2.2683 -1.0694 -1.0694 -1.0694 -1.0694 2.0494 2.0494 2.0494 2.0494 3.0013 3.0013 3.0013 3.0013 3.5391 3.5391 3.5391 3.5391 4.1117 4.1117 4.1117 4.1117 6.5176 6.5176 6.5176 6.5176 7.2344 7.2344 7.2344 7.2344 k = 0.4348 0.2510 0.1522 ( 1832 PWs) bands (ev): -4.9709 -4.9709 -4.9709 -4.9709 -3.8371 -3.8371 -3.8371 -3.8371 -2.3075 -2.3075 -2.3075 -2.3075 -1.1696 -1.1696 -1.1696 -1.1696 2.0839 2.0839 2.0839 2.0839 2.9851 2.9851 2.9851 2.9851 3.4880 3.4880 3.4880 3.4880 4.0955 4.0955 4.0955 4.0955 6.5204 6.5204 6.5204 6.5204 7.2271 7.2271 7.2271 7.2271 k = 0.4457 0.2573 0.1522 ( 1832 PWs) bands (ev): -4.9152 -4.9152 -4.9152 -4.9152 -3.8149 -3.8149 -3.8149 -3.8149 -2.3362 -2.3362 -2.3362 -2.3362 -1.2606 -1.2606 -1.2606 -1.2606 2.1166 2.1166 2.1166 2.1166 2.9712 2.9712 2.9712 2.9712 3.4413 3.4413 3.4413 3.4413 4.0817 4.0817 4.0817 4.0817 6.5225 6.5225 6.5225 6.5225 7.2218 7.2218 7.2218 7.2218 k = 0.4565 0.2636 0.1522 ( 1832 PWs) bands (ev): -4.8660 -4.8660 -4.8660 -4.8660 -3.7999 -3.7999 -3.7999 -3.7999 -2.3550 -2.3550 -2.3550 -2.3550 -1.3404 -1.3404 -1.3404 -1.3404 2.1462 2.1462 2.1462 2.1462 2.9599 2.9599 2.9599 2.9599 3.4004 3.4004 3.4004 3.4004 4.0704 4.0704 4.0704 4.0704 6.5244 6.5244 6.5244 6.5244 7.2180 7.2180 7.2180 7.2180 k = 0.4674 0.2698 0.1522 ( 1836 PWs) bands (ev): -4.8250 -4.8250 -4.8250 -4.8250 -3.7910 -3.7910 -3.7910 -3.7910 -2.3655 -2.3655 -2.3655 -2.3655 -1.4066 -1.4066 -1.4066 -1.4066 2.1713 2.1713 2.1713 2.1713 2.9510 2.9510 2.9510 2.9510 3.3664 3.3664 3.3664 3.3664 4.0616 4.0616 4.0616 4.0616 6.5258 6.5258 6.5258 6.5258 7.2153 7.2153 7.2153 7.2153 k = 0.4783 0.2761 0.1522 ( 1838 PWs) bands (ev): -4.7941 -4.7941 -4.7941 -4.7941 -3.7865 -3.7865 -3.7865 -3.7865 -2.3701 -2.3701 -2.3701 -2.3701 -1.4568 -1.4568 -1.4568 -1.4568 2.1905 2.1905 2.1905 2.1905 2.9446 2.9446 2.9446 2.9446 3.3409 3.3409 3.3409 3.3409 4.0553 4.0553 4.0553 4.0553 6.5268 6.5268 6.5268 6.5268 7.2137 7.2137 7.2137 7.2137 k = 0.4891 0.2824 0.1522 ( 1838 PWs) bands (ev): -4.7748 -4.7748 -4.7748 -4.7748 -3.7847 -3.7847 -3.7847 -3.7847 -2.3713 -2.3713 -2.3713 -2.3713 -1.4883 -1.4883 -1.4883 -1.4883 2.2027 2.2027 2.2027 2.2027 2.9407 2.9407 2.9407 2.9407 3.3251 3.3251 3.3251 3.3251 4.0515 4.0515 4.0515 4.0515 6.5273 6.5273 6.5273 6.5273 7.2129 7.2129 7.2129 7.2129 k = 0.5000 0.2887 0.1522 ( 1832 PWs) bands (ev): -4.7682 -4.7682 -4.7682 -4.7682 -3.7842 -3.7842 -3.7842 -3.7842 -2.3715 -2.3715 -2.3715 -2.3715 -1.4990 -1.4990 -1.4990 -1.4990 2.2068 2.2068 2.2068 2.2068 2.9395 2.9395 2.9395 2.9395 3.3198 3.3198 3.3198 3.3198 4.0503 4.0503 4.0503 4.0503 6.5276 6.5276 6.5276 6.5276 7.2126 7.2126 7.2126 7.2126 k = 0.5000 0.2887 0.1522 ( 1832 PWs) bands (ev): -4.7682 -4.7682 -4.7682 -4.7682 -3.7842 -3.7842 -3.7842 -3.7842 -2.3715 -2.3715 -2.3715 -2.3715 -1.4990 -1.4990 -1.4990 -1.4990 2.2068 2.2068 2.2068 2.2068 2.9395 2.9395 2.9395 2.9395 3.3198 3.3198 3.3198 3.3198 4.0503 4.0503 4.0503 4.0503 6.5276 6.5276 6.5276 6.5276 7.2126 7.2126 7.2126 7.2126 k = 0.4938 0.2994 0.1522 ( 1838 PWs) bands (ev): -4.7670 -4.7670 -4.7669 -4.7669 -3.7837 -3.7837 -3.7833 -3.7833 -2.3719 -2.3719 -2.3710 -2.3710 -1.4996 -1.4996 -1.4990 -1.4990 2.2060 2.2060 2.2063 2.2063 2.9297 2.9297 2.9347 2.9347 3.3128 3.3128 3.3192 3.3192 4.0416 4.0416 4.0481 4.0481 6.5393 6.5393 6.5419 6.5419 7.2215 7.2215 7.2247 7.2247 k = 0.4877 0.3101 0.1522 ( 1838 PWs) bands (ev): -4.7632 -4.7632 -4.7631 -4.7631 -3.7818 -3.7818 -3.7809 -3.7809 -2.3724 -2.3724 -2.3706 -2.3706 -1.5007 -1.5007 -1.4995 -1.4995 2.2037 2.2037 2.2042 2.2042 2.9062 2.9062 2.9158 2.9158 3.2985 3.2985 3.3109 3.3109 4.0232 4.0232 4.0360 4.0360 6.5765 6.5765 6.5818 6.5818 7.2510 7.2510 7.2574 7.2574 k = 0.4815 0.3208 0.1522 ( 1834 PWs) bands (ev): -4.7570 -4.7570 -4.7568 -4.7568 -3.7784 -3.7784 -3.7772 -3.7772 -2.3730 -2.3730 -2.3703 -2.3703 -1.5024 -1.5024 -1.5005 -1.5005 2.1994 2.1994 2.2002 2.2002 2.8705 2.8705 2.8842 2.8842 3.2766 3.2766 3.2942 3.2942 3.9972 3.9972 4.0157 4.0157 6.6375 6.6375 6.6453 6.6453 7.2995 7.2995 7.3091 7.3091 k = 0.4753 0.3314 0.1522 ( 1834 PWs) bands (ev): -4.7483 -4.7483 -4.7479 -4.7479 -3.7737 -3.7737 -3.7721 -3.7721 -2.3736 -2.3736 -2.3700 -2.3700 -1.5047 -1.5047 -1.5023 -1.5023 2.1925 2.1925 2.1935 2.1935 2.8251 2.8251 2.8425 2.8425 3.2466 3.2466 3.2685 3.2685 3.9657 3.9657 3.9889 3.9889 6.7211 6.7211 6.7313 6.7313 7.3640 7.3640 7.3767 7.3767 k = 0.4691 0.3421 0.1522 ( 1832 PWs) bands (ev): -4.7371 -4.7371 -4.7366 -4.7366 -3.7678 -3.7678 -3.7657 -3.7657 -2.3742 -2.3742 -2.3697 -2.3697 -1.5077 -1.5077 -1.5047 -1.5047 2.1817 2.1817 2.1829 2.1829 2.7731 2.7731 2.7937 2.7937 3.2085 3.2085 3.2335 3.2335 3.9318 3.9318 3.9587 3.9587 6.8248 6.8248 6.8373 6.8373 7.4412 7.4412 7.4569 7.4569 k = 0.4630 0.3528 0.1522 ( 1828 PWs) bands (ev): -4.7233 -4.7233 -4.7228 -4.7228 -3.7607 -3.7607 -3.7581 -3.7581 -2.3749 -2.3749 -2.3694 -2.3694 -1.5116 -1.5116 -1.5079 -1.5079 2.1654 2.1654 2.1668 2.1668 2.7178 2.7178 2.7413 2.7413 3.1623 3.1623 3.1894 3.1894 3.8980 3.8980 3.9275 3.9275 6.9449 6.9449 6.9598 6.9598 7.5256 7.5256 7.5444 7.5444 k = 0.4568 0.3635 0.1522 ( 1828 PWs) bands (ev): -4.7072 -4.7072 -4.7065 -4.7065 -3.7526 -3.7526 -3.7496 -3.7496 -2.3756 -2.3756 -2.3691 -2.3691 -1.5164 -1.5164 -1.5121 -1.5121 2.1417 2.1417 2.1434 2.1434 2.6625 2.6625 2.6887 2.6887 3.1091 3.1091 3.1374 3.1374 3.8661 3.8661 3.8970 3.8970 7.0789 7.0789 7.0962 7.0962 7.6105 7.6105 7.6326 7.6326 k = 0.4506 0.3742 0.1522 ( 1832 PWs) bands (ev): -4.6885 -4.6885 -4.6878 -4.6878 -3.7437 -3.7437 -3.7402 -3.7402 -2.3762 -2.3762 -2.3689 -2.3689 -1.5223 -1.5223 -1.5173 -1.5173 2.1088 2.1088 2.1108 2.1108 2.6102 2.6102 2.6387 2.6387 3.0509 3.0509 3.0797 3.0797 3.8369 3.8369 3.8684 3.8684 7.2235 7.2235 7.2434 7.2434 7.6868 7.6868 7.7120 7.7120 k = 0.4444 0.3849 0.1522 ( 1834 PWs) bands (ev): -4.6675 -4.6675 -4.6667 -4.6667 -3.7342 -3.7342 -3.7303 -3.7303 -2.3769 -2.3769 -2.3686 -2.3686 -1.5294 -1.5294 -1.5238 -1.5238 2.0655 2.0655 2.0682 2.0682 2.5624 2.5624 2.5928 2.5928 2.9908 2.9908 3.0195 3.0195 3.8110 3.8110 3.8422 3.8422 7.3749 7.3749 7.3978 7.3978 7.7431 7.7431 7.7695 7.7695 k = 0.4383 0.3956 0.1522 ( 1842 PWs) bands (ev): -4.6440 -4.6440 -4.6431 -4.6431 -3.7244 -3.7244 -3.7200 -3.7200 -2.3775 -2.3775 -2.3681 -2.3681 -1.5380 -1.5380 -1.5318 -1.5318 2.0122 2.0122 2.0157 2.0157 2.5181 2.5181 2.5501 2.5501 2.9325 2.9325 2.9607 2.9607 3.7874 3.7874 3.8181 3.8181 7.5277 7.5277 7.5543 7.5543 7.7732 7.7732 7.7970 7.7970 k = 0.4321 0.4063 0.1522 ( 1838 PWs) bands (ev): -4.6181 -4.6181 -4.6171 -4.6171 -3.7145 -3.7145 -3.7097 -3.7097 -2.3777 -2.3777 -2.3675 -2.3675 -1.5482 -1.5482 -1.5414 -1.5414 1.9505 1.9505 1.9550 1.9550 2.4748 2.4748 2.5073 2.5073 2.8811 2.8811 2.9079 2.9079 3.7660 3.7660 3.7958 3.7958 7.6688 7.6688 7.7015 7.7015 7.7873 7.7873 7.8042 7.8042 k = 0.4259 0.4170 0.1522 ( 1844 PWs) bands (ev): -4.5899 -4.5899 -4.5887 -4.5887 -3.7051 -3.7051 -3.6997 -3.6997 -2.3776 -2.3776 -2.3664 -2.3664 -1.5603 -1.5603 -1.5529 -1.5529 1.8828 1.8828 1.8883 1.8883 2.4286 2.4286 2.4606 2.4606 2.8407 2.8407 2.8653 2.8653 3.7459 3.7459 3.7747 3.7747 7.7262 7.7262 7.7545 7.7545 7.8583 7.8583 7.8780 7.8780 k = 0.4198 0.4277 0.1522 ( 1848 PWs) bands (ev): -4.5593 -4.5593 -4.5581 -4.5581 -3.6962 -3.6962 -3.6904 -3.6904 -2.3769 -2.3769 -2.3647 -2.3647 -1.5744 -1.5744 -1.5664 -1.5664 1.8119 1.8119 1.8184 1.8184 2.3771 2.3771 2.4076 2.4076 2.8144 2.8144 2.8356 2.8356 3.7264 3.7264 3.7543 3.7543 7.7069 7.7069 7.7287 7.7287 7.9812 7.9812 8.0048 8.0048 k = 0.4136 0.4384 0.1522 ( 1848 PWs) bands (ev): -4.5265 -4.5265 -4.5251 -4.5251 -3.6886 -3.6886 -3.6824 -3.6824 -2.3753 -2.3753 -2.3622 -2.3622 -1.5909 -1.5909 -1.5823 -1.5823 1.7401 1.7401 1.7474 1.7474 2.3199 2.3199 2.3482 2.3482 2.8018 2.8018 2.8193 2.8193 3.7071 3.7071 3.7341 3.7341 7.6722 7.6722 7.6910 7.6910 8.0953 8.0953 8.1181 8.1181 k = 0.4074 0.4491 0.1522 ( 1848 PWs) bands (ev): -4.4914 -4.4914 -4.4899 -4.4899 -3.6828 -3.6828 -3.6761 -3.6761 -2.3724 -2.3724 -2.3584 -2.3584 -1.6098 -1.6098 -1.6006 -1.6006 1.6691 1.6691 1.6772 1.6772 2.2586 2.2586 2.2848 2.2848 2.8010 2.8010 2.8150 2.8150 3.6874 3.6874 3.7135 3.7135 7.6320 7.6320 7.6491 7.6491 8.1934 8.1934 8.2134 8.2134 k = 0.4012 0.4597 0.1522 ( 1842 PWs) bands (ev): -4.4542 -4.4542 -4.4525 -4.4525 -3.6791 -3.6791 -3.6721 -3.6721 -2.3677 -2.3677 -2.3529 -2.3529 -1.6316 -1.6316 -1.6218 -1.6218 1.6004 1.6004 1.6092 1.6092 2.1954 2.1954 2.2200 2.2200 2.8095 2.8095 2.8203 2.8203 3.6668 3.6668 3.6921 3.6921 7.5893 7.5893 7.6052 7.6052 8.2759 8.2759 8.2924 8.2924 k = 0.3951 0.4704 0.1522 ( 1842 PWs) bands (ev): -4.4148 -4.4148 -4.4130 -4.4130 -3.6784 -3.6784 -3.6710 -3.6710 -2.3610 -2.3610 -2.3454 -2.3454 -1.6562 -1.6562 -1.6459 -1.6459 1.5352 1.5352 1.5446 1.5446 2.1329 2.1329 2.1563 2.1563 2.8250 2.8250 2.8332 2.8332 3.6450 3.6450 3.6696 3.6696 7.5461 7.5461 7.5613 7.5613 8.3454 8.3454 8.3585 8.3585 k = 0.3889 0.4811 0.1522 ( 1842 PWs) bands (ev): -4.3734 -4.3734 -4.3715 -4.3715 -3.6812 -3.6812 -3.6736 -3.6736 -2.3516 -2.3516 -2.3354 -2.3354 -1.6840 -1.6840 -1.6732 -1.6732 1.4744 1.4744 1.4842 1.4842 2.0730 2.0730 2.0956 2.0956 2.8458 2.8458 2.8520 2.8520 3.6217 3.6217 3.6458 3.6458 7.5039 7.5039 7.5186 7.5186 8.4045 8.4045 8.4145 8.4145 k = 0.3827 0.4918 0.1522 ( 1842 PWs) bands (ev): -4.3301 -4.3301 -4.3280 -4.3280 -3.6881 -3.6881 -3.6803 -3.6803 -2.3390 -2.3390 -2.3223 -2.3223 -1.7151 -1.7151 -1.7038 -1.7038 1.4187 1.4187 1.4289 1.4289 2.0173 2.0173 2.0393 2.0393 2.8706 2.8706 2.8753 2.8753 3.5970 3.5970 3.6206 3.6206 7.4639 7.4639 7.4783 7.4783 8.4554 8.4554 8.4626 8.4626 k = 0.3765 0.5025 0.1522 ( 1838 PWs) bands (ev): -4.2850 -4.2850 -4.2827 -4.2827 -3.6996 -3.6996 -3.6917 -3.6917 -2.3227 -2.3227 -2.3055 -2.3055 -1.7494 -1.7494 -1.7377 -1.7377 1.3687 1.3687 1.3792 1.3792 1.9668 1.9668 1.9885 1.9885 2.8985 2.8985 2.9019 2.9019 3.5707 3.5707 3.5940 3.5940 7.4270 7.4270 7.4411 7.4411 8.4996 8.4996 8.5043 8.5043 k = 0.3704 0.5132 0.1522 ( 1834 PWs) bands (ev): -4.2381 -4.2381 -4.2357 -4.2357 -3.7162 -3.7162 -3.7083 -3.7083 -2.3022 -2.3022 -2.2847 -2.2847 -1.7871 -1.7871 -1.7749 -1.7749 1.3247 1.3247 1.3356 1.3356 1.9223 1.9223 1.9438 1.9438 2.9285 2.9285 2.9310 2.9310 3.5430 3.5430 3.5660 3.5660 7.3939 7.3939 7.4079 7.4079 8.5378 8.5378 8.5404 8.5404 k = 0.3642 0.5239 0.1522 ( 1840 PWs) bands (ev): -4.1898 -4.1898 -4.1872 -4.1872 -3.7382 -3.7382 -3.7303 -3.7303 -2.2772 -2.2772 -2.2595 -2.2595 -1.8281 -1.8281 -1.8156 -1.8156 1.2872 1.2872 1.2982 1.2982 1.8843 1.8843 1.9056 1.9056 2.9595 2.9595 2.9614 2.9614 3.5141 3.5141 3.5369 3.5369 7.3644 7.3644 7.3784 7.3784 8.5701 8.5701 8.5709 8.5709 k = 0.3580 0.5346 0.1522 ( 1844 PWs) bands (ev): -4.1402 -4.1402 -4.1375 -4.1375 -3.7658 -3.7658 -3.7580 -3.7580 -2.2473 -2.2473 -2.2295 -2.2295 -1.8721 -1.8721 -1.8593 -1.8593 1.2563 1.2563 1.2675 1.2675 1.8532 1.8532 1.8745 1.8745 2.9904 2.9904 2.9920 2.9920 3.4851 3.4851 3.5080 3.5080 7.3402 7.3402 7.3541 7.3541 8.5961 8.5961 8.5969 8.5969 k = 0.3519 0.5453 0.1522 ( 1848 PWs) bands (ev): -4.0895 -4.0895 -4.0868 -4.0868 -3.7990 -3.7990 -3.7913 -3.7913 -2.2125 -2.2125 -2.1945 -2.1945 -1.9188 -1.9188 -1.9059 -1.9059 1.2322 1.2322 1.2436 1.2436 1.8292 1.8292 1.8504 1.8504 3.0196 3.0196 3.0211 3.0211 3.4573 3.4573 3.4805 3.4805 7.3214 7.3214 7.3352 7.3352 8.6163 8.6163 8.6182 8.6182 k = 0.3457 0.5560 0.1522 ( 1850 PWs) bands (ev): -4.0382 -4.0382 -4.0356 -4.0356 -3.8377 -3.8377 -3.8298 -3.8298 -2.1728 -2.1728 -2.1544 -2.1544 -1.9675 -1.9675 -1.9549 -1.9549 1.2150 1.2150 1.2265 1.2265 1.8123 1.8123 1.8335 1.8335 3.0446 3.0446 3.0465 3.0465 3.4330 3.4330 3.4566 3.4566 7.3080 7.3080 7.3217 7.3217 8.6310 8.6310 8.6338 8.6338 k = 0.3395 0.5667 0.1522 ( 1848 PWs) bands (ev): -3.9870 -3.9870 -3.9857 -3.9857 -3.8811 -3.8811 -3.8720 -3.8720 -2.1293 -2.1293 -2.1094 -2.1094 -2.0168 -2.0168 -2.0056 -2.0056 1.2047 1.2047 1.2163 1.2163 1.8023 1.8023 1.8234 1.8234 3.0623 3.0623 3.0646 3.0646 3.4155 3.4155 3.4396 3.4396 7.2999 7.2999 7.3136 7.3136 8.6400 8.6400 8.6434 8.6434 k = 0.3333 0.5774 0.1522 ( 1848 PWs) bands (ev): -3.9520 -3.9520 -3.9475 -3.9475 -3.9180 -3.9180 -3.9031 -3.9031 -2.0962 -2.0962 -2.0659 -2.0659 -2.0521 -2.0521 -2.0512 -2.0512 1.2013 1.2013 1.2129 1.2129 1.7990 1.7990 1.8201 1.8201 3.0689 3.0689 3.0714 3.0714 3.4088 3.4088 3.4332 3.4332 7.2973 7.2973 7.3110 7.3110 8.6430 8.6430 8.6466 8.6466 k = 0.3333 0.5774 0.1522 ( 1848 PWs) bands (ev): -3.9520 -3.9520 -3.9475 -3.9475 -3.9180 -3.9180 -3.9031 -3.9031 -2.0962 -2.0962 -2.0659 -2.0659 -2.0521 -2.0521 -2.0512 -2.0512 1.2013 1.2013 1.2129 1.2129 1.7990 1.7990 1.8201 1.8201 3.0689 3.0689 3.0714 3.0714 3.4088 3.4088 3.4332 3.4332 7.2973 7.2973 7.3110 7.3110 8.6430 8.6430 8.6466 8.6466 k = 0.3270 0.5665 0.1522 ( 1848 PWs) bands (ev): -3.9901 -3.9901 -3.9886 -3.9886 -3.8782 -3.8782 -3.8693 -3.8693 -2.1327 -2.1327 -2.1130 -2.1130 -2.0131 -2.0131 -2.0017 -2.0017 1.2048 1.2048 1.2164 1.2164 1.8023 1.8023 1.8234 1.8234 3.0616 3.0616 3.0639 3.0639 3.4162 3.4162 3.4404 3.4404 7.3000 7.3000 7.3137 7.3137 8.6399 8.6399 8.6432 8.6432 k = 0.3208 0.5556 0.1522 ( 1848 PWs) bands (ev): -4.0490 -4.0490 -4.0463 -4.0463 -3.8279 -3.8279 -3.8201 -3.8201 -2.1845 -2.1845 -2.1663 -2.1663 -1.9534 -1.9534 -1.9406 -1.9406 1.2152 1.2152 1.2267 1.2267 1.8119 1.8119 1.8331 1.8331 3.0406 3.0406 3.0423 3.0423 3.4376 3.4376 3.4611 3.4611 7.3079 7.3079 7.3216 7.3216 8.6305 8.6305 8.6333 8.6333 k = 0.3145 0.5447 0.1522 ( 1846 PWs) bands (ev): -4.1125 -4.1125 -4.1097 -4.1097 -3.7793 -3.7793 -3.7715 -3.7715 -2.2360 -2.2360 -2.2180 -2.2180 -1.8875 -1.8875 -1.8745 -1.8745 1.2322 1.2322 1.2436 1.2436 1.8272 1.8272 1.8485 1.8485 3.0086 3.0086 3.0099 3.0099 3.4699 3.4699 3.4929 3.4929 7.3206 7.3206 7.3345 7.3345 8.6153 8.6153 8.6172 8.6172 k = 0.3082 0.5338 0.1522 ( 1846 PWs) bands (ev): -4.1797 -4.1797 -4.1771 -4.1771 -3.7341 -3.7341 -3.7260 -3.7260 -2.2845 -2.2845 -2.2664 -2.2664 -1.8166 -1.8166 -1.8037 -1.8037 1.2556 1.2556 1.2669 1.2669 1.8478 1.8478 1.8693 1.8693 2.9693 2.9693 2.9704 2.9704 3.5100 3.5100 3.5326 3.5326 7.3376 7.3376 7.3517 7.3517 8.5949 8.5949 8.5957 8.5957 k = 0.3019 0.5229 0.1522 ( 1846 PWs) bands (ev): -4.2501 -4.2501 -4.2476 -4.2476 -3.6937 -3.6937 -3.6853 -3.6853 -2.3281 -2.3281 -2.3100 -2.3100 -1.7410 -1.7410 -1.7284 -1.7284 1.2853 1.2853 1.2963 1.2963 1.8730 1.8730 1.8948 1.8948 2.9255 2.9255 2.9269 2.9269 3.5551 3.5551 3.5776 3.5776 7.3585 7.3585 7.3728 7.3728 8.5698 8.5698 8.5704 8.5704 k = 0.2956 0.5120 0.1522 ( 1834 PWs) bands (ev): -4.3230 -4.3230 -4.3208 -4.3208 -3.6599 -3.6599 -3.6512 -3.6512 -2.3647 -2.3647 -2.3465 -2.3465 -1.6611 -1.6611 -1.6487 -1.6487 1.3208 1.3208 1.3316 1.3316 1.9021 1.9021 1.9243 1.9243 2.8796 2.8796 2.8816 2.8816 3.6039 3.6039 3.6266 3.6266 7.3827 7.3827 7.3975 7.3975 8.5414 8.5414 8.5433 8.5433 k = 0.2893 0.5011 0.1522 ( 1834 PWs) bands (ev): -4.3982 -4.3982 -4.3962 -4.3962 -3.6345 -3.6345 -3.6256 -3.6256 -2.3922 -2.3922 -2.3740 -2.3740 -1.5770 -1.5770 -1.5650 -1.5650 1.3620 1.3620 1.3725 1.3725 1.9340 1.9340 1.9567 1.9567 2.8335 2.8335 2.8365 2.8365 3.6548 3.6548 3.6779 3.6779 7.4087 7.4087 7.4241 7.4241 8.5112 8.5112 8.5144 8.5144 k = 0.2830 0.4902 0.1522 ( 1838 PWs) bands (ev): -4.4751 -4.4751 -4.4734 -4.4734 -3.6194 -3.6194 -3.6105 -3.6105 -2.4085 -2.4085 -2.3905 -2.3905 -1.4890 -1.4890 -1.4773 -1.4773 1.4084 1.4084 1.4186 1.4186 1.9673 1.9673 1.9909 1.9909 2.7893 2.7893 2.7934 2.7934 3.7074 3.7074 3.7309 3.7309 7.4357 7.4357 7.4519 7.4519 8.4814 8.4814 8.4859 8.4859 k = 0.2767 0.4793 0.1522 ( 1848 PWs) bands (ev): -4.5535 -4.5535 -4.5519 -4.5519 -3.6158 -3.6158 -3.6071 -3.6071 -2.4120 -2.4120 -2.3945 -2.3945 -1.3972 -1.3972 -1.3859 -1.3859 1.4600 1.4600 1.4697 1.4697 2.0006 2.0006 2.0251 2.0251 2.7488 2.7488 2.7544 2.7544 3.7607 3.7607 3.7849 3.7849 7.4623 7.4623 7.4795 7.4795 8.4533 8.4533 8.4587 8.4587 k = 0.2704 0.4684 0.1522 ( 1846 PWs) bands (ev): -4.6328 -4.6328 -4.6315 -4.6315 -3.6243 -3.6243 -3.6161 -3.6161 -2.4018 -2.4018 -2.3850 -2.3850 -1.3017 -1.3017 -1.2906 -1.2906 1.5163 1.5163 1.5255 1.5255 2.0317 2.0317 2.0574 2.0574 2.7149 2.7149 2.7222 2.7222 3.8149 3.8149 3.8398 3.8398 7.4884 7.4884 7.5069 7.5069 8.4313 8.4313 8.4373 8.4373 k = 0.2642 0.4575 0.1522 ( 1838 PWs) bands (ev): -4.7128 -4.7128 -4.7116 -4.7116 -3.6448 -3.6448 -3.6372 -3.6372 -2.3781 -2.3781 -2.3622 -2.3622 -1.2026 -1.2026 -1.1919 -1.1919 1.5772 1.5772 1.5857 1.5857 2.0579 2.0579 2.0848 2.0848 2.6908 2.6908 2.6997 2.6997 3.8690 3.8690 3.8948 3.8948 7.5105 7.5105 7.5306 7.5306 8.4151 8.4151 8.4214 8.4214 k = 0.2579 0.4466 0.1522 ( 1844 PWs) bands (ev): -4.7932 -4.7932 -4.7921 -4.7921 -3.6761 -3.6761 -3.6694 -3.6694 -2.3420 -2.3420 -2.3272 -2.3272 -1.1000 -1.1000 -1.0896 -1.0896 1.6422 1.6422 1.6499 1.6499 2.0763 2.0763 2.1042 2.1042 2.6795 2.6795 2.6898 2.6898 3.9228 3.9228 3.9495 3.9495 7.5279 7.5279 7.5499 7.5499 8.4071 8.4071 8.4132 8.4132 k = 0.2516 0.4357 0.1522 ( 1836 PWs) bands (ev): -4.8737 -4.8737 -4.8727 -4.8727 -3.7168 -3.7168 -3.7109 -3.7109 -2.2949 -2.2949 -2.2812 -2.2812 -0.9941 -0.9941 -0.9840 -0.9840 1.7112 1.7112 1.7177 1.7177 2.0848 2.0848 2.1134 2.1134 2.6841 2.6841 2.6952 2.6952 3.9760 3.9760 4.0037 4.0037 7.5395 7.5395 7.5638 7.5638 8.4091 8.4091 8.4146 8.4146 k = 0.2453 0.4248 0.1522 ( 1836 PWs) bands (ev): -4.9540 -4.9540 -4.9532 -4.9532 -3.7652 -3.7652 -3.7600 -3.7600 -2.2387 -2.2387 -2.2260 -2.2260 -0.8849 -0.8849 -0.8751 -0.8751 1.7839 1.7839 1.7884 1.7884 2.0825 2.0825 2.1118 2.1118 2.7056 2.7056 2.7166 2.7166 4.0284 4.0284 4.0571 4.0571 7.5451 7.5451 7.5717 7.5717 8.4212 8.4212 8.4258 8.4258 k = 0.2390 0.4139 0.1522 ( 1832 PWs) bands (ev): -5.0339 -5.0339 -5.0332 -5.0332 -3.8195 -3.8195 -3.8151 -3.8151 -2.1750 -2.1750 -2.1633 -2.1633 -0.7726 -0.7726 -0.7631 -0.7631 1.8600 1.8600 1.8612 1.8612 2.0708 2.0708 2.1017 2.1017 2.7426 2.7426 2.7532 2.7532 4.0795 4.0795 4.1093 4.1093 7.5445 7.5445 7.5735 7.5735 8.4432 8.4432 8.4468 8.4468 k = 0.2327 0.4031 0.1522 ( 1828 PWs) bands (ev): -5.1133 -5.1133 -5.1127 -5.1127 -3.8784 -3.8784 -3.8746 -3.8746 -2.1054 -2.1054 -2.0946 -2.0946 -0.6572 -0.6572 -0.6479 -0.6479 1.9326 1.9326 1.9390 1.9390 2.0523 2.0523 2.0888 2.0888 2.7929 2.7929 2.8029 2.8029 4.1292 4.1292 4.1601 4.1601 7.5394 7.5394 7.5706 7.5706 8.4739 8.4739 8.4762 8.4762 k = 0.2264 0.3922 0.1522 ( 1824 PWs) bands (ev): -5.1919 -5.1919 -5.1913 -5.1913 -3.9406 -3.9406 -3.9374 -3.9374 -2.0312 -2.0312 -2.0213 -2.0213 -0.5388 -0.5388 -0.5298 -0.5298 1.9875 1.9875 2.0144 2.0144 2.0360 2.0360 2.0910 2.0910 2.8535 2.8535 2.8629 2.8629 4.1770 4.1770 4.2092 4.2092 7.5303 7.5303 7.5638 7.5638 8.5110 8.5110 8.5118 8.5118 k = 0.2201 0.3813 0.1522 ( 1828 PWs) bands (ev): -5.2695 -5.2695 -5.2691 -5.2691 -4.0051 -4.0051 -4.0024 -4.0024 -1.9538 -1.9538 -1.9446 -1.9446 -0.4176 -0.4176 -0.4088 -0.4088 1.9960 1.9960 2.0019 2.0019 2.1084 2.1084 2.1404 2.1404 2.9221 2.9221 2.9312 2.9312 4.2228 4.2228 4.2561 4.2561 7.5183 7.5183 7.5538 7.5538 8.5509 8.5509 8.5521 8.5521 k = 0.2138 0.3704 0.1522 ( 1828 PWs) bands (ev): -5.3461 -5.3461 -5.3457 -5.3457 -4.0711 -4.0711 -4.0688 -4.0688 -1.8739 -1.8739 -1.8655 -1.8655 -0.2936 -0.2936 -0.2850 -0.2850 1.9773 1.9773 1.9794 1.9794 2.1955 2.1955 2.2179 2.2179 2.9969 2.9969 3.0059 3.0059 4.2662 4.2662 4.3009 4.3009 7.5054 7.5054 7.5428 7.5428 8.5908 8.5908 8.5946 8.5946 k = 0.2075 0.3595 0.1522 ( 1832 PWs) bands (ev): -5.4215 -5.4215 -5.4211 -5.4211 -4.1379 -4.1379 -4.1359 -4.1359 -1.7927 -1.7927 -1.7849 -1.7849 -0.1668 -0.1668 -0.1585 -0.1585 1.9542 1.9542 1.9586 1.9586 2.2851 2.2851 2.3036 2.3036 3.0767 3.0767 3.0859 3.0859 4.3073 4.3073 4.3432 4.3432 7.4924 7.4924 7.5316 7.5316 8.6277 8.6277 8.6351 8.6351 k = 0.2013 0.3486 0.1522 ( 1832 PWs) bands (ev): -5.4955 -5.4955 -5.4951 -5.4951 -4.2049 -4.2049 -4.2032 -4.2032 -1.7109 -1.7109 -1.7037 -1.7037 -0.0374 -0.0374 -0.0293 -0.0293 1.9339 1.9339 1.9390 1.9390 2.3769 2.3769 2.3934 2.3934 3.1605 3.1605 3.1700 3.1700 4.3457 4.3457 4.3830 4.3830 7.4801 7.4801 7.5210 7.5210 8.6578 8.6578 8.6701 8.6701 k = 0.1950 0.3377 0.1522 ( 1828 PWs) bands (ev): -5.5679 -5.5679 -5.5677 -5.5677 -4.2717 -4.2717 -4.2703 -4.2703 -1.6294 -1.6294 -1.6227 -1.6227 0.0946 0.0946 0.1024 0.1024 1.9179 1.9179 1.9230 1.9230 2.4703 2.4703 2.4855 2.4855 3.2474 3.2474 3.2576 3.2576 4.3815 4.3815 4.4202 4.4202 7.4704 7.4704 7.5130 7.5130 8.6770 8.6770 8.6957 8.6957 k = 0.1887 0.3268 0.1522 ( 1828 PWs) bands (ev): -5.6388 -5.6388 -5.6386 -5.6386 -4.3380 -4.3380 -4.3368 -4.3368 -1.5488 -1.5488 -1.5427 -1.5427 0.2290 0.2290 0.2365 0.2365 1.9069 1.9069 1.9118 1.9118 2.5652 2.5652 2.5794 2.5794 3.3368 3.3368 3.3480 3.3480 4.4146 4.4146 4.4547 4.4547 7.4630 7.4630 7.5071 7.5071 8.6811 8.6811 8.7070 8.7070 k = 0.1824 0.3159 0.1522 ( 1844 PWs) bands (ev): -5.7081 -5.7081 -5.7079 -5.7079 -4.4035 -4.4035 -4.4025 -4.4025 -1.4700 -1.4700 -1.4644 -1.4644 0.3656 0.3656 0.3729 0.3729 1.9019 1.9019 1.9064 1.9064 2.6611 2.6611 2.6746 2.6746 3.4282 3.4282 3.4405 3.4405 4.4448 4.4448 4.4865 4.4865 7.4581 7.4581 7.5037 7.5037 8.6677 8.6677 8.7003 8.7003 k = 0.1761 0.3050 0.1522 ( 1840 PWs) bands (ev): -5.7755 -5.7755 -5.7753 -5.7753 -4.4679 -4.4679 -4.4671 -4.4671 -1.3936 -1.3936 -1.3884 -1.3884 0.5045 0.5045 0.5115 0.5115 1.9037 1.9037 1.9078 1.9078 2.7579 2.7579 2.7708 2.7708 3.5210 3.5210 3.5349 3.5349 4.4726 4.4726 4.5160 4.5160 7.4565 7.4565 7.5036 7.5036 8.6388 8.6388 8.6758 8.6758 k = 0.1698 0.2941 0.1522 ( 1840 PWs) bands (ev): -5.8411 -5.8411 -5.8410 -5.8410 -4.5310 -4.5310 -4.5303 -4.5303 -1.3202 -1.3202 -1.3155 -1.3155 0.6454 0.6454 0.6522 0.6522 1.9131 1.9131 1.9166 1.9166 2.8553 2.8553 2.8677 2.8677 3.6148 3.6148 3.6306 3.6306 4.4980 4.4980 4.5432 4.5432 7.4580 7.4580 7.5067 7.5067 8.5966 8.5966 8.6353 8.6353 k = 0.1635 0.2832 0.1522 ( 1844 PWs) bands (ev): -5.9048 -5.9048 -5.9047 -5.9047 -4.5927 -4.5927 -4.5921 -4.5921 -1.2505 -1.2505 -1.2463 -1.2463 0.7882 0.7882 0.7947 0.7947 1.9306 1.9306 1.9336 1.9336 2.9527 2.9527 2.9648 2.9648 3.7091 3.7091 3.7271 3.7271 4.5210 4.5210 4.5684 4.5684 7.4626 7.4626 7.5129 7.5129 8.5447 8.5447 8.5833 8.5833 k = 0.1572 0.2723 0.1522 ( 1844 PWs) bands (ev): -5.9665 -5.9665 -5.9663 -5.9663 -4.6527 -4.6527 -4.6522 -4.6522 -1.1851 -1.1851 -1.1813 -1.1813 0.9327 0.9327 0.9389 0.9389 1.9570 1.9570 1.9594 1.9594 3.0502 3.0502 3.0619 3.0619 3.8033 3.8033 3.8240 3.8240 4.5426 4.5426 4.5923 4.5923 7.4701 7.4701 7.5221 7.5221 8.4864 8.4864 8.5242 8.5242 k = 0.1509 0.2614 0.1522 ( 1842 PWs) bands (ev): -6.0261 -6.0261 -6.0260 -6.0260 -4.7110 -4.7110 -4.7106 -4.7106 -1.1244 -1.1244 -1.1210 -1.1210 1.0787 1.0787 1.0847 1.0847 1.9926 1.9926 1.9944 1.9944 3.1471 3.1471 3.1585 3.1585 3.8968 3.8968 3.9208 3.9208 4.5630 4.5630 4.6156 4.6156 7.4804 7.4804 7.5343 7.5343 8.4238 8.4238 8.4608 8.4608 k = 0.1447 0.2505 0.1522 ( 1842 PWs) bands (ev): -6.0836 -6.0836 -6.0835 -6.0835 -4.7675 -4.7675 -4.7672 -4.7672 -1.0688 -1.0688 -1.0657 -1.0657 1.2260 1.2260 1.2316 1.2316 2.0377 2.0377 2.0390 2.0390 3.2431 3.2431 3.2541 3.2541 3.9889 3.9889 4.0167 4.0167 4.5829 4.5829 4.6387 4.6387 7.4931 7.4931 7.5492 7.5492 8.3585 8.3585 8.3951 8.3951 k = 0.1384 0.2397 0.1522 ( 1850 PWs) bands (ev): -6.1389 -6.1389 -6.1389 -6.1389 -4.8220 -4.8220 -4.8218 -4.8218 -1.0185 -1.0185 -1.0159 -1.0159 1.3742 1.3742 1.3795 1.3795 2.0926 2.0926 2.0934 2.0934 3.3377 3.3377 3.3485 3.3485 4.0787 4.0787 4.1111 4.1111 4.6031 4.6031 4.6628 4.6628 7.5078 7.5078 7.5663 7.5663 8.2908 8.2908 8.3275 8.3275 k = 0.1321 0.2288 0.1522 ( 1854 PWs) bands (ev): -6.1921 -6.1921 -6.1921 -6.1921 -4.8746 -4.8746 -4.8743 -4.8743 -0.9737 -0.9737 -0.9714 -0.9714 1.5232 1.5232 1.5281 1.5281 2.1574 2.1574 2.1576 2.1576 3.4307 3.4307 3.4412 3.4412 4.1653 4.1653 4.2029 4.2029 4.6250 4.6250 4.6890 4.6890 7.5241 7.5241 7.5857 7.5857 8.2221 8.2221 8.2596 8.2596 k = 0.1258 0.2179 0.1522 ( 1858 PWs) bands (ev): -6.2430 -6.2430 -6.2430 -6.2430 -4.9250 -4.9250 -4.9248 -4.9248 -0.9343 -0.9343 -0.9323 -0.9323 1.6724 1.6724 1.6770 1.6770 2.2316 2.2316 2.2319 2.2319 3.5215 3.5215 3.5317 3.5317 4.2474 4.2474 4.2907 4.2907 4.6499 4.6499 4.7187 4.7187 7.5413 7.5413 7.6067 7.6067 8.1521 8.1521 8.1912 8.1912 k = 0.1195 0.2070 0.1522 ( 1854 PWs) bands (ev): -6.2916 -6.2916 -6.2916 -6.2916 -4.9732 -4.9732 -4.9731 -4.9731 -0.9001 -0.9001 -0.8984 -0.8984 1.8217 1.8217 1.8258 1.8258 2.3150 2.3150 2.3159 2.3159 3.6097 3.6097 3.6196 3.6196 4.3242 4.3242 4.3727 4.3727 4.6805 4.6805 4.7535 4.7535 7.5583 7.5583 7.6282 7.6282 8.0819 8.0819 8.1233 8.1233 k = 0.1132 0.1961 0.1522 ( 1858 PWs) bands (ev): -6.3379 -6.3379 -6.3379 -6.3379 -5.0193 -5.0193 -5.0191 -5.0191 -0.8709 -0.8709 -0.8695 -0.8695 1.9703 1.9703 1.9739 1.9739 2.4076 2.4076 2.4090 2.4090 3.6949 3.6949 3.7045 3.7045 4.3942 4.3942 4.4464 4.4464 4.7189 4.7189 4.7944 4.7944 7.5731 7.5731 7.6483 7.6483 8.0123 8.0123 8.0566 8.0566 k = 0.1069 0.1852 0.1522 ( 1856 PWs) bands (ev): -6.3819 -6.3819 -6.3819 -6.3819 -5.0630 -5.0630 -5.0629 -5.0629 -0.8464 -0.8464 -0.8453 -0.8453 2.1178 2.1178 2.1209 2.1209 2.5086 2.5086 2.5105 2.5105 3.7768 3.7768 3.7860 3.7860 4.4575 4.4575 4.5102 4.5102 4.7674 4.7674 4.8422 4.8422 7.5826 7.5826 7.6630 7.6630 7.9468 7.9468 7.9935 7.9935 k = 0.1006 0.1743 0.1522 ( 1856 PWs) bands (ev): -6.4235 -6.4235 -6.4235 -6.4235 -5.1045 -5.1045 -5.1044 -5.1044 -0.8262 -0.8262 -0.8252 -0.8252 2.2632 2.2632 2.2659 2.2659 2.6176 2.6176 2.6199 2.6199 3.8552 3.8552 3.8640 3.8640 4.5145 4.5145 4.5643 4.5643 4.8258 4.8258 4.8965 4.8965 7.5809 7.5809 7.6621 7.6621 7.8938 7.8938 7.9379 7.9379 k = 0.0943 0.1634 0.1522 ( 1856 PWs) bands (ev): -6.4627 -6.4627 -6.4626 -6.4626 -5.1436 -5.1436 -5.1435 -5.1435 -0.8098 -0.8098 -0.8090 -0.8090 2.4062 2.4062 2.4083 2.4083 2.7336 2.7336 2.7364 2.7364 3.9296 3.9296 3.9379 3.9379 4.5673 4.5673 4.6119 4.6119 4.8917 4.8917 4.9559 4.9559 7.5602 7.5602 7.6306 7.6306 7.8671 7.8671 7.8963 7.8963 k = 0.0881 0.1525 0.1522 ( 1848 PWs) bands (ev): -6.4994 -6.4994 -6.4994 -6.4994 -5.1803 -5.1803 -5.1802 -5.1802 -0.7968 -0.7968 -0.7961 -0.7961 2.5454 2.5454 2.5472 2.5472 2.8560 2.8560 2.8591 2.8591 4.0003 4.0003 4.0081 4.0081 4.6180 4.6180 4.6567 4.6567 4.9617 4.9617 5.0186 5.0186 7.5141 7.5141 7.5656 7.5656 7.8674 7.8674 7.8728 7.8728 k = 0.0818 0.1416 0.1522 ( 1848 PWs) bands (ev): -6.5337 -6.5337 -6.5337 -6.5337 -5.2146 -5.2146 -5.2145 -5.2145 -0.7867 -0.7867 -0.7862 -0.7862 2.6798 2.6798 2.6811 2.6811 2.9839 2.9839 2.9872 2.9872 4.0669 4.0669 4.0742 4.0742 4.6688 4.6688 4.7020 4.7020 5.0324 5.0324 5.0823 5.0823 7.4434 7.4434 7.4783 7.4783 7.8632 7.8632 7.8801 7.8801 k = 0.0755 0.1307 0.1522 ( 1860 PWs) bands (ev): -6.5656 -6.5656 -6.5656 -6.5656 -5.2464 -5.2464 -5.2464 -5.2464 -0.7791 -0.7791 -0.7787 -0.7787 2.8077 2.8077 2.8086 2.8086 3.1167 3.1167 3.1201 3.1201 4.1299 4.1299 4.1365 4.1365 4.7216 4.7216 4.7499 4.7499 5.1014 5.1014 5.1449 5.1449 7.3533 7.3533 7.3768 7.3768 7.8575 7.8575 7.8913 7.8913 k = 0.0692 0.1198 0.1522 ( 1860 PWs) bands (ev): -6.5949 -6.5949 -6.5949 -6.5949 -5.2758 -5.2758 -5.2758 -5.2758 -0.7735 -0.7735 -0.7733 -0.7733 2.9275 2.9275 2.9282 2.9282 3.2538 3.2538 3.2572 3.2572 4.1896 4.1896 4.1957 4.1957 4.7781 4.7781 4.8022 4.8022 5.1683 5.1683 5.2061 5.2061 7.2491 7.2491 7.2650 7.2650 7.8459 7.8459 7.8899 7.8899 k = 0.0629 0.1089 0.1522 ( 1856 PWs) bands (ev): -6.6218 -6.6218 -6.6218 -6.6218 -5.3027 -5.3027 -5.3027 -5.3027 -0.7697 -0.7697 -0.7695 -0.7695 3.0378 3.0378 3.0383 3.0383 3.3947 3.3947 3.3979 3.3979 4.2464 4.2464 4.2518 4.2518 4.8396 4.8396 4.8602 4.8602 5.2317 5.2317 5.2643 5.2643 7.1340 7.1340 7.1449 7.1449 7.8191 7.8191 7.8649 7.8649 k = 0.0566 0.0980 0.1522 ( 1848 PWs) bands (ev): -6.6461 -6.6461 -6.6461 -6.6461 -5.3271 -5.3271 -5.3271 -5.3271 -0.7671 -0.7671 -0.7670 -0.7670 3.1368 3.1368 3.1372 3.1372 3.5381 3.5381 3.5411 3.5411 4.3003 4.3003 4.3051 4.3051 4.9064 4.9064 4.9240 4.9240 5.2913 5.2913 5.3191 5.3191 7.0103 7.0103 7.0178 7.0178 7.7725 7.7725 7.8126 7.8126 k = 0.0503 0.0871 0.1522 ( 1850 PWs) bands (ev): -6.6679 -6.6679 -6.6679 -6.6679 -5.3489 -5.3489 -5.3489 -5.3489 -0.7657 -0.7657 -0.7656 -0.7656 3.2237 3.2237 3.2240 3.2240 3.6828 3.6828 3.6855 3.6855 4.3512 4.3512 4.3552 4.3552 4.9786 4.9786 4.9934 4.9934 5.3461 5.3461 5.3694 5.3694 6.8801 6.8801 6.8852 6.8852 7.7057 7.7057 7.7365 7.7365 k = 0.0440 0.0763 0.1522 ( 1854 PWs) bands (ev): -6.6872 -6.6872 -6.6872 -6.6872 -5.3682 -5.3682 -5.3682 -5.3682 -0.7650 -0.7650 -0.7649 -0.7649 3.2978 3.2978 3.2980 3.2980 3.8269 3.8269 3.8294 3.8294 4.3988 4.3988 4.4022 4.4022 5.0558 5.0558 5.0680 5.0680 5.3967 5.3967 5.4157 5.4157 6.7459 6.7459 6.7493 6.7493 7.6224 7.6224 7.6441 7.6441 k = 0.0377 0.0654 0.1522 ( 1858 PWs) bands (ev): -6.7039 -6.7039 -6.7039 -6.7039 -5.3850 -5.3850 -5.3850 -5.3850 -0.7648 -0.7648 -0.7648 -0.7648 3.3595 3.3595 3.3596 3.3596 3.9682 3.9682 3.9703 3.9703 4.4427 4.4427 4.4455 4.4455 5.1360 5.1360 5.1459 5.1459 5.4428 5.4428 5.4577 5.4577 6.6105 6.6105 6.6126 6.6126 7.5280 7.5280 7.5422 7.5422 k = 0.0314 0.0545 0.1522 ( 1864 PWs) bands (ev): -6.7181 -6.7181 -6.7181 -6.7181 -5.3992 -5.3992 -5.3992 -5.3992 -0.7651 -0.7651 -0.7651 -0.7651 3.4095 3.4095 3.4096 3.4096 4.1030 4.1030 4.1048 4.1048 4.4833 4.4833 4.4855 4.4855 5.2158 5.2158 5.2235 5.2235 5.4852 5.4852 5.4964 5.4964 6.4774 6.4774 6.4786 6.4786 7.4283 7.4283 7.4368 7.4368 k = 0.0252 0.0436 0.1522 ( 1868 PWs) bands (ev): -6.7296 -6.7296 -6.7296 -6.7296 -5.4108 -5.4108 -5.4108 -5.4108 -0.7655 -0.7655 -0.7655 -0.7655 3.4488 3.4488 3.4488 3.4488 4.2257 4.2257 4.2270 4.2270 4.5215 4.5215 4.5231 4.5231 5.2907 5.2907 5.2958 5.2958 5.5252 5.5252 5.5323 5.5323 6.3510 6.3510 6.3516 6.3516 7.3300 7.3300 7.3346 7.3346 k = 0.0189 0.0327 0.1522 ( 1860 PWs) bands (ev): -6.7386 -6.7386 -6.7386 -6.7386 -5.4199 -5.4199 -5.4199 -5.4199 -0.7659 -0.7659 -0.7659 -0.7659 3.4781 3.4781 3.4782 3.4782 4.3283 4.3283 4.3291 4.3291 4.5598 4.5598 4.5606 4.5606 5.3542 5.3542 5.3568 5.3568 5.5639 5.5639 5.5674 5.5674 6.2377 6.2377 6.2379 6.2379 7.2403 7.2403 7.2423 7.2423 k = 0.0126 0.0218 0.1522 ( 1860 PWs) bands (ev): -6.7451 -6.7451 -6.7451 -6.7451 -5.4264 -5.4264 -5.4264 -5.4264 -0.7663 -0.7663 -0.7663 -0.7663 3.4984 3.4984 3.4984 3.4984 4.4013 4.4013 4.4016 4.4016 4.5987 4.5987 4.5991 4.5991 5.3996 5.3996 5.4004 5.4004 5.5991 5.5991 5.6002 5.6002 6.1455 6.1455 6.1455 6.1455 7.1670 7.1670 7.1676 7.1676 k = 0.0063 0.0109 0.1522 ( 1860 PWs) bands (ev): -6.7490 -6.7490 -6.7490 -6.7490 -5.4302 -5.4302 -5.4302 -5.4302 -0.7665 -0.7665 -0.7665 -0.7665 3.5103 3.5103 3.5103 3.5103 4.4415 4.4415 4.4416 4.4416 4.6317 4.6317 4.6317 4.6317 5.4254 5.4254 5.4254 5.4254 5.6249 5.6249 5.6251 5.6251 6.0842 6.0842 6.0842 6.0842 7.1183 7.1183 7.1184 7.1184 k = 0.0000 0.0000 0.1522 ( 1848 PWs) bands (ev): -6.7502 -6.7502 -6.7502 -6.7502 -5.4315 -5.4315 -5.4315 -5.4315 -0.7666 -0.7666 -0.7666 -0.7666 3.5144 3.5144 3.5144 3.5144 4.4538 4.4538 4.4538 4.4538 4.6451 4.6451 4.6451 4.6451 5.4335 5.4335 5.4335 5.4335 5.6347 5.6347 5.6347 5.6347 6.0626 6.0626 6.0626 6.0626 7.1014 7.1014 7.1014 7.1014 k = 0.5000 0.2887 0.1522 ( 1832 PWs) bands (ev): -4.7682 -4.7682 -4.7682 -4.7682 -3.7842 -3.7842 -3.7842 -3.7842 -2.3715 -2.3715 -2.3715 -2.3715 -1.4990 -1.4990 -1.4990 -1.4990 2.2068 2.2068 2.2068 2.2068 2.9395 2.9395 2.9395 2.9395 3.3198 3.3198 3.3198 3.3198 4.0503 4.0503 4.0503 4.0503 6.5276 6.5276 6.5276 6.5276 7.2126 7.2126 7.2126 7.2126 k = 0.5000 0.2887 0.1395 ( 1834 PWs) bands (ev): -4.7898 -4.7898 -4.7448 -4.7448 -3.8380 -3.8380 -3.7295 -3.7295 -2.4177 -2.4177 -2.3292 -2.3292 -1.5102 -1.5102 -1.4852 -1.4852 2.1611 2.1611 2.2430 2.2430 2.9123 2.9123 2.9689 2.9689 3.2788 3.2788 3.3761 3.3761 4.0007 4.0007 4.0980 4.0980 6.5109 6.5109 6.5409 6.5409 7.1554 7.1554 7.2422 7.2422 k = 0.5000 0.2887 0.1268 ( 1826 PWs) bands (ev): -4.8097 -4.8097 -4.7198 -4.7198 -3.8909 -3.8909 -3.6738 -3.6738 -2.4675 -2.4675 -2.2914 -2.2914 -1.5184 -1.5184 -1.4693 -1.4693 2.1092 2.1092 2.2668 2.2668 2.8876 2.8876 3.0005 3.0005 3.2560 3.2560 3.4448 3.4448 3.9498 3.9498 4.1438 4.1438 6.4924 6.4924 6.5486 6.5486 7.0746 7.0746 7.2459 7.2459 k = 0.5000 0.2887 0.1142 ( 1822 PWs) bands (ev): -4.8278 -4.8278 -4.6931 -4.6931 -3.9427 -3.9427 -3.6174 -3.6174 -2.5202 -2.5202 -2.2585 -2.2585 -1.5233 -1.5233 -1.4520 -1.4520 2.0542 2.0542 2.2768 2.2768 2.8653 2.8653 3.0342 3.0342 3.2523 3.2523 3.5220 3.5220 3.8980 3.8980 4.1876 4.1876 6.4722 6.4722 6.5482 6.5482 6.9773 6.9773 7.2321 7.2321 k = 0.5000 0.2887 0.1015 ( 1830 PWs) bands (ev): -4.8440 -4.8440 -4.6649 -4.6649 -3.9934 -3.9934 -3.5603 -3.5603 -2.5754 -2.5754 -2.2306 -2.2306 -1.5251 -1.5251 -1.4340 -1.4340 1.9990 1.9990 2.2735 2.2735 2.8453 2.8453 3.0698 3.0698 3.2664 3.2664 3.6044 3.6044 3.8456 3.8456 4.2281 4.2281 6.4513 6.4513 6.5366 6.5366 6.8710 6.8710 7.2116 7.2116 k = 0.5000 0.2887 0.0888 ( 1834 PWs) bands (ev): -4.8585 -4.8585 -4.6353 -4.6353 -4.0429 -4.0429 -3.5024 -3.5024 -2.6324 -2.6324 -2.2077 -2.2077 -1.5239 -1.5239 -1.4160 -1.4160 1.9456 1.9456 2.2600 2.2600 2.8277 2.8277 3.1072 3.1072 3.2948 3.2948 3.6887 3.6887 3.7936 3.7936 4.2653 4.2653 6.4289 6.4289 6.5125 6.5125 6.7629 6.7629 7.1953 7.1953 k = 0.5000 0.2887 0.0761 ( 1838 PWs) bands (ev): -4.8710 -4.8710 -4.6044 -4.6044 -4.0910 -4.0910 -3.4440 -3.4440 -2.6908 -2.6908 -2.1894 -2.1894 -1.5203 -1.5203 -1.3986 -1.3986 1.8960 1.8960 2.2398 2.2398 2.8123 2.8123 3.1464 3.1464 3.3326 3.3326 3.7336 3.7336 3.7805 3.7805 4.2987 4.2987 6.4031 6.4031 6.4767 6.4767 6.6612 6.6612 7.1891 7.1891 k = 0.5000 0.2887 0.0634 ( 1842 PWs) bands (ev): -4.8816 -4.8816 -4.5723 -4.5723 -4.1376 -4.1376 -3.3853 -3.3853 -2.7501 -2.7501 -2.1754 -2.1754 -1.5151 -1.5151 -1.3826 -1.3826 1.8517 1.8517 2.2167 2.2167 2.7992 2.7992 3.1873 3.1873 3.3746 3.3746 3.6846 3.6846 3.8578 3.8578 4.3285 4.3285 6.3695 6.3695 6.4331 6.4331 6.5749 6.5749 7.1946 7.1946 k = 0.5000 0.2887 0.0507 ( 1846 PWs) bands (ev): -4.8904 -4.8904 -4.5394 -4.5394 -4.1823 -4.1823 -3.3266 -3.3266 -2.8096 -2.8096 -2.1650 -2.1650 -1.5093 -1.5093 -1.3685 -1.3685 1.8138 1.8138 2.1940 2.1940 2.7884 2.7884 3.2299 3.2299 3.4154 3.4154 3.6335 3.6335 3.9311 3.9311 4.3541 4.3541 6.3233 6.3233 6.3877 6.3877 6.5129 6.5129 7.2100 7.2100 k = 0.5000 0.2887 0.0381 ( 1848 PWs) bands (ev): -4.8971 -4.8971 -4.5065 -4.5065 -4.2245 -4.2245 -3.2684 -3.2684 -2.8686 -2.8686 -2.1577 -2.1577 -1.5037 -1.5037 -1.3569 -1.3569 1.7834 1.7834 2.1740 2.1740 2.7800 2.7800 3.2739 3.2739 3.4497 3.4497 3.5847 3.5847 3.9938 3.9938 4.3752 4.3752 6.2692 6.2692 6.3456 6.3456 6.4754 6.4754 7.2310 7.2310 k = 0.5000 0.2887 0.0254 ( 1848 PWs) bands (ev): -4.9020 -4.9020 -4.4749 -4.4749 -4.2627 -4.2627 -3.2124 -3.2124 -2.9253 -2.9253 -2.1529 -2.1529 -1.4989 -1.4989 -1.3482 -1.3482 1.7610 1.7610 2.1585 2.1585 2.7739 2.7739 3.3192 3.3192 3.4682 3.4682 3.5448 3.5448 4.0419 4.0419 4.3911 4.3911 6.2202 6.2202 6.3120 6.3120 6.4552 6.4552 7.2549 7.2549 k = 0.5000 0.2887 0.0127 ( 1848 PWs) bands (ev): -4.9049 -4.9049 -4.4487 -4.4487 -4.2928 -4.2928 -3.1635 -3.1635 -2.9747 -2.9747 -2.1501 -2.1501 -1.4958 -1.4958 -1.3430 -1.3430 1.7474 1.7474 2.1487 2.1487 2.7703 2.7703 3.3652 3.3652 3.4521 3.4521 3.5303 3.5303 4.0721 4.0721 4.4012 4.4012 6.1864 6.1864 6.2902 6.2902 6.4450 6.4450 7.2741 7.2741 k = 0.5000 0.2887-0.0000 ( 1848 PWs) bands (ev): -4.9059 -4.9059 -4.4374 -4.4374 -4.3054 -4.3054 -3.1400 -3.1400 -2.9984 -2.9984 -2.1493 -2.1493 -1.4948 -1.4948 -1.3412 -1.3412 1.7428 1.7428 2.1454 2.1454 2.7691 2.7691 3.4062 3.4062 3.4162 3.4162 3.5306 3.5306 4.0824 4.0824 4.4047 4.4047 6.1746 6.1746 6.2826 6.2826 6.4419 6.4419 7.2817 7.2817 k = 0.3333 0.5774-0.0000 ( 1824 PWs) bands (ev): -4.0460 -4.0460 -3.9181 -3.9181 -3.9032 -3.9032 -3.8294 -3.8294 -2.3428 -2.3428 -2.0945 -2.0945 -2.0644 -2.0644 -1.7533 -1.7533 1.0981 1.0981 1.1044 1.1044 2.0445 2.0445 2.0613 2.0613 2.4285 2.4285 3.1809 3.1809 3.2089 3.2089 3.9081 3.9081 7.2347 7.2347 8.1692 8.1692 8.1778 8.1778 8.5520 8.5520 k = 0.3333 0.5774 0.0127 ( 1827 PWs) bands (ev): -4.0453 -4.0453 -3.9181 -3.9181 -3.9032 -3.9032 -3.8305 -3.8305 -2.3402 -2.3402 -2.0945 -2.0945 -2.0644 -2.0644 -1.7559 -1.7559 1.0995 1.0995 1.1058 1.1058 2.0403 2.0403 2.0571 2.0571 2.4335 2.4335 3.1852 3.1852 3.2132 3.2132 3.8991 3.8991 7.2476 7.2476 8.1193 8.1193 8.1299 8.1299 8.6091 8.6091 k = 0.3333 0.5774 0.0254 ( 1824 PWs) bands (ev): -4.0430 -4.0430 -3.9180 -3.9180 -3.9032 -3.9032 -3.8340 -3.8340 -2.3326 -2.3326 -2.0946 -2.0946 -2.0645 -2.0645 -1.7639 -1.7639 1.1038 1.1038 1.1102 1.1102 2.0279 2.0279 2.0447 2.0447 2.4486 2.4486 3.1977 3.1977 3.2255 3.2255 3.8726 3.8726 7.2862 7.2862 8.0155 8.0155 8.0281 8.0281 8.7351 8.7351 k = 0.3333 0.5774 0.0381 ( 1824 PWs) bands (ev): -4.0393 -4.0393 -3.9180 -3.9180 -3.9032 -3.9032 -3.8397 -3.8397 -2.3202 -2.3202 -2.0947 -2.0947 -2.0646 -2.0646 -1.7768 -1.7768 1.1107 1.1107 1.1174 1.1174 2.0084 2.0084 2.0251 2.0251 2.4737 2.4737 3.2172 3.2172 3.2447 3.2447 3.8298 3.8298 7.3487 7.3487 7.8999 7.8999 7.9135 7.9135 8.8872 8.8872 k = 0.3333 0.5774 0.0507 ( 1830 PWs) bands (ev): -4.0341 -4.0341 -3.9180 -3.9180 -3.9032 -3.9032 -3.8475 -3.8475 -2.3032 -2.3032 -2.0949 -2.0949 -2.0648 -2.0648 -1.7947 -1.7947 1.1200 1.1200 1.1271 1.1271 1.9831 1.9831 2.0000 2.0000 2.5085 2.5085 3.2419 3.2419 3.2691 3.2691 3.7726 3.7726 7.4331 7.4331 7.7864 7.7864 7.8003 7.8003 9.0512 9.0512 k = 0.3333 0.5774 0.0634 ( 1839 PWs) bands (ev): -4.0276 -4.0276 -3.9181 -3.9181 -3.9032 -3.9032 -3.8570 -3.8570 -2.2819 -2.2819 -2.0951 -2.0951 -2.0650 -2.0650 -1.8169 -1.8169 1.1313 1.1313 1.1388 1.1388 1.9539 1.9539 1.9711 1.9711 2.5527 2.5527 3.2700 3.2700 3.2969 3.2969 3.7034 3.7034 7.5377 7.5377 7.6798 7.6798 7.6938 7.6938 9.2225 9.2225 k = 0.3333 0.5774 0.0761 ( 1839 PWs) bands (ev): -4.0196 -4.0196 -3.9180 -3.9180 -3.9032 -3.9032 -3.8680 -3.8680 -2.2567 -2.2567 -2.0952 -2.0952 -2.0652 -2.0652 -1.8430 -1.8430 1.1440 1.1440 1.1522 1.1522 1.9226 1.9226 1.9403 1.9403 2.6058 2.6058 3.2993 3.2993 3.3260 3.3260 3.6250 3.6250 7.5836 7.5836 7.5980 7.5980 7.6602 7.6602 9.3971 9.3971 k = 0.3333 0.5774 0.0888 ( 1833 PWs) bands (ev): -4.0105 -4.0105 -3.9180 -3.9180 -3.9032 -3.9032 -3.8802 -3.8802 -2.2281 -2.2281 -2.0954 -2.0954 -2.0653 -2.0653 -1.8726 -1.8726 1.1575 1.1575 1.1663 1.1663 1.8913 1.8913 1.9096 1.9096 2.6673 2.6673 3.3278 3.3278 3.3545 3.3545 3.5394 3.5394 7.4986 7.4986 7.5127 7.5127 7.7973 7.7973 9.5509 9.5509 k = 0.3333 0.5774 0.1015 ( 1839 PWs) bands (ev): -4.0002 -4.0002 -3.9180 -3.9180 -3.9031 -3.9031 -3.8934 -3.8934 -2.1966 -2.1966 -2.0956 -2.0956 -2.0655 -2.0655 -1.9051 -1.9051 1.1708 1.1708 1.1804 1.1804 1.8618 1.8618 1.8809 1.8809 2.7362 2.7362 3.3530 3.3530 3.3805 3.3805 3.4497 3.4497 7.4278 7.4278 7.4418 7.4418 7.9480 7.9480 9.4217 9.4217 k = 0.3333 0.5774 0.1142 ( 1845 PWs) bands (ev): -3.9888 -3.9888 -3.9180 -3.9180 -3.9072 -3.9072 -3.9031 -3.9031 -2.1627 -2.1627 -2.0958 -2.0958 -2.0657 -2.0657 -1.9398 -1.9398 1.1829 1.1829 1.1932 1.1932 1.8362 1.8362 1.8560 1.8560 2.8119 2.8119 3.3477 3.3477 3.3833 3.3833 3.4025 3.4025 7.3715 7.3715 7.3853 7.3853 8.1093 8.1093 9.2266 9.2266 k = 0.3333 0.5774 0.1268 ( 1845 PWs) bands (ev): -3.9766 -3.9766 -3.9215 -3.9215 -3.9179 -3.9179 -3.9031 -3.9031 -2.1269 -2.1269 -2.0958 -2.0958 -2.0658 -2.0658 -1.9762 -1.9762 1.1927 1.1927 1.2036 1.2036 1.8162 1.8162 1.8367 1.8367 2.8934 2.8934 3.2574 3.2574 3.3954 3.3954 3.4193 3.4193 7.3305 7.3305 7.3443 7.3443 8.2804 8.2804 9.0300 9.0300 k = 0.3333 0.5774 0.1395 ( 1851 PWs) bands (ev): -3.9636 -3.9636 -3.9355 -3.9355 -3.9180 -3.9180 -3.9031 -3.9031 -2.0967 -2.0967 -2.0890 -2.0890 -2.0659 -2.0659 -2.0137 -2.0137 1.1991 1.1991 1.2105 1.2105 1.8034 1.8034 1.8244 1.8244 2.9798 2.9798 3.1632 3.1632 3.4054 3.4054 3.4297 3.4297 7.3056 7.3056 7.3193 7.3193 8.4593 8.4593 8.8355 8.8355 k = 0.3333 0.5774 0.1522 ( 1848 PWs) bands (ev): -3.9520 -3.9520 -3.9475 -3.9475 -3.9180 -3.9180 -3.9031 -3.9031 -2.0962 -2.0962 -2.0659 -2.0659 -2.0521 -2.0521 -2.0512 -2.0512 1.2013 1.2013 1.2129 1.2129 1.7990 1.7990 1.8201 1.8201 3.0689 3.0689 3.0714 3.0714 3.4088 3.4088 3.4332 3.4332 7.2973 7.2973 7.3110 7.3110 8.6430 8.6430 8.6466 8.6466 Writing output data file Ge.save init_run : 0.16s CPU 0.25s WALL ( 1 calls) electrons : 53.86s CPU 55.19s 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 : 53.85s CPU 55.18s 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 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 297 calls) cegterg : 48.53s CPU 49.45s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 22.71s CPU 23.83s WALL ( 5551 calls) s_psi : 1.18s CPU 1.24s WALL ( 5551 calls) g_psi : 0.08s CPU 0.07s WALL ( 4919 calls) cdiaghg : 24.17s CPU 23.93s WALL ( 5216 calls) cegterg:over : 1.98s CPU 1.86s WALL ( 4919 calls) cegterg:upda : 1.08s CPU 1.19s WALL ( 4919 calls) cegterg:last : 0.67s CPU 0.84s WALL ( 929 calls) cdiaghg:chol : 1.13s CPU 1.20s WALL ( 5216 calls) cdiaghg:inve : 0.64s CPU 0.66s WALL ( 5216 calls) cdiaghg:para : 1.27s CPU 1.38s WALL ( 10432 calls) Called by h_psi: h_psi:vloc : 19.55s CPU 20.49s WALL ( 5551 calls) h_psi:vnl : 3.11s CPU 3.30s WALL ( 5551 calls) add_vuspsi : 1.21s CPU 1.33s WALL ( 5551 calls) General routines calbec : 1.89s CPU 1.95s WALL ( 5551 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.51s CPU 19.34s WALL ( 499444 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.09s WALL ( 594 calls) Parallel routines fft_scatter : 9.59s CPU 10.01s WALL ( 499467 calls) PWSCF : 1m 1.30s CPU 1m10.35s WALL This run was terminated on: 19: 8:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=