Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:43 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: ./Cs.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 19 19 5 688 688 107 Max 21 21 6 694 694 114 Sum 721 721 211 24869 24869 4031 bravais-lattice index = 14 lattice parameter (alat) = 5.6900 a.u. unit-cell volume = 257.2396 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.689965 celldm(2)= 1.000000 celldm(3)= 1.612421 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.612421 ) 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 0.620185 ) PseudoPot. # 1 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8062106 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8062106 ) 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= 440 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 2) = ( 0.0081967 0.0047324 -0.0000000), wk = 0.0022727 k( 3) = ( 0.0163934 0.0094648 -0.0000000), wk = 0.0022727 k( 4) = ( 0.0245902 0.0141971 -0.0000000), wk = 0.0022727 k( 5) = ( 0.0327869 0.0189295 -0.0000000), wk = 0.0022727 k( 6) = ( 0.0409836 0.0236619 -0.0000000), wk = 0.0022727 k( 7) = ( 0.0491803 0.0283943 -0.0000000), wk = 0.0022727 k( 8) = ( 0.0573770 0.0331267 -0.0000000), wk = 0.0022727 k( 9) = ( 0.0655738 0.0378590 -0.0000000), wk = 0.0022727 k( 10) = ( 0.0737705 0.0425914 -0.0000000), wk = 0.0022727 k( 11) = ( 0.0819672 0.0473238 -0.0000000), wk = 0.0022727 k( 12) = ( 0.0901639 0.0520562 -0.0000000), wk = 0.0022727 k( 13) = ( 0.0983607 0.0567886 -0.0000000), wk = 0.0022727 k( 14) = ( 0.1065574 0.0615209 -0.0000000), wk = 0.0022727 k( 15) = ( 0.1147541 0.0662533 -0.0000000), wk = 0.0022727 k( 16) = ( 0.1229508 0.0709857 -0.0000000), wk = 0.0022727 k( 17) = ( 0.1311475 0.0757181 -0.0000000), wk = 0.0022727 k( 18) = ( 0.1393443 0.0804504 -0.0000000), wk = 0.0022727 k( 19) = ( 0.1475410 0.0851828 -0.0000000), wk = 0.0022727 k( 20) = ( 0.1557377 0.0899152 -0.0000000), wk = 0.0022727 k( 21) = ( 0.1639344 0.0946476 -0.0000000), wk = 0.0022727 k( 22) = ( 0.1721312 0.0993800 -0.0000000), wk = 0.0022727 k( 23) = ( 0.1803279 0.1041123 -0.0000000), wk = 0.0022727 k( 24) = ( 0.1885246 0.1088447 -0.0000000), wk = 0.0022727 k( 25) = ( 0.1967213 0.1135771 -0.0000000), wk = 0.0022727 k( 26) = ( 0.2049180 0.1183095 -0.0000000), wk = 0.0022727 k( 27) = ( 0.2131147 0.1230419 -0.0000000), wk = 0.0022727 k( 28) = ( 0.2213115 0.1277742 -0.0000000), wk = 0.0022727 k( 29) = ( 0.2295082 0.1325066 -0.0000000), wk = 0.0022727 k( 30) = ( 0.2377049 0.1372390 -0.0000000), wk = 0.0022727 k( 31) = ( 0.2459016 0.1419714 -0.0000000), wk = 0.0022727 k( 32) = ( 0.2540984 0.1467038 -0.0000000), wk = 0.0022727 k( 33) = ( 0.2622951 0.1514361 -0.0000000), wk = 0.0022727 k( 34) = ( 0.2704918 0.1561685 -0.0000000), wk = 0.0022727 k( 35) = ( 0.2786885 0.1609009 -0.0000000), wk = 0.0022727 k( 36) = ( 0.2868852 0.1656333 -0.0000000), wk = 0.0022727 k( 37) = ( 0.2950820 0.1703657 -0.0000000), wk = 0.0022727 k( 38) = ( 0.3032787 0.1750980 -0.0000000), wk = 0.0022727 k( 39) = ( 0.3114754 0.1798304 -0.0000000), wk = 0.0022727 k( 40) = ( 0.3196721 0.1845628 -0.0000000), wk = 0.0022727 k( 41) = ( 0.3278688 0.1892952 -0.0000000), wk = 0.0022727 k( 42) = ( 0.3360656 0.1940275 -0.0000000), wk = 0.0022727 k( 43) = ( 0.3442623 0.1987599 -0.0000000), wk = 0.0022727 k( 44) = ( 0.3524590 0.2034923 -0.0000000), wk = 0.0022727 k( 45) = ( 0.3606557 0.2082247 -0.0000000), wk = 0.0022727 k( 46) = ( 0.3688525 0.2129571 -0.0000000), wk = 0.0022727 k( 47) = ( 0.3770492 0.2176894 -0.0000000), wk = 0.0022727 k( 48) = ( 0.3852459 0.2224218 -0.0000000), wk = 0.0022727 k( 49) = ( 0.3934426 0.2271542 -0.0000000), wk = 0.0022727 k( 50) = ( 0.4016393 0.2318866 -0.0000000), wk = 0.0022727 k( 51) = ( 0.4098361 0.2366190 -0.0000000), wk = 0.0022727 k( 52) = ( 0.4180328 0.2413513 -0.0000000), wk = 0.0022727 k( 53) = ( 0.4262295 0.2460837 -0.0000000), wk = 0.0022727 k( 54) = ( 0.4344262 0.2508161 -0.0000000), wk = 0.0022727 k( 55) = ( 0.4426230 0.2555485 -0.0000000), wk = 0.0022727 k( 56) = ( 0.4508197 0.2602809 -0.0000000), wk = 0.0022727 k( 57) = ( 0.4590164 0.2650132 -0.0000000), wk = 0.0022727 k( 58) = ( 0.4672131 0.2697456 -0.0000000), wk = 0.0022727 k( 59) = ( 0.4754098 0.2744780 -0.0000000), wk = 0.0022727 k( 60) = ( 0.4836066 0.2792104 -0.0000000), wk = 0.0022727 k( 61) = ( 0.4918033 0.2839428 -0.0000000), wk = 0.0022727 k( 62) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 63) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 64) = ( 0.4952381 0.2969230 -0.0000000), wk = 0.0022727 k( 65) = ( 0.4904762 0.3051709 -0.0000000), wk = 0.0022727 k( 66) = ( 0.4857143 0.3134187 -0.0000000), wk = 0.0022727 k( 67) = ( 0.4809524 0.3216666 -0.0000000), wk = 0.0022727 k( 68) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0022727 k( 69) = ( 0.4714286 0.3381623 -0.0000000), wk = 0.0022727 k( 70) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0022727 k( 71) = ( 0.4619048 0.3546580 -0.0000000), wk = 0.0022727 k( 72) = ( 0.4571429 0.3629059 -0.0000000), wk = 0.0022727 k( 73) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0022727 k( 74) = ( 0.4476191 0.3794016 -0.0000000), wk = 0.0022727 k( 75) = ( 0.4428571 0.3876495 -0.0000000), wk = 0.0022727 k( 76) = ( 0.4380952 0.3958973 -0.0000000), wk = 0.0022727 k( 77) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0022727 k( 78) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0022727 k( 79) = ( 0.4238095 0.4206409 -0.0000000), wk = 0.0022727 k( 80) = ( 0.4190476 0.4288888 -0.0000000), wk = 0.0022727 k( 81) = ( 0.4142857 0.4371366 -0.0000000), wk = 0.0022727 k( 82) = ( 0.4095238 0.4453845 -0.0000000), wk = 0.0022727 k( 83) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0022727 k( 84) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0022727 k( 85) = ( 0.3952381 0.4701281 -0.0000000), wk = 0.0022727 k( 86) = ( 0.3904762 0.4783759 -0.0000000), wk = 0.0022727 k( 87) = ( 0.3857143 0.4866238 -0.0000000), wk = 0.0022727 k( 88) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0022727 k( 89) = ( 0.3761905 0.5031195 -0.0000000), wk = 0.0022727 k( 90) = ( 0.3714286 0.5113674 -0.0000000), wk = 0.0022727 k( 91) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0022727 k( 92) = ( 0.3619048 0.5278631 -0.0000000), wk = 0.0022727 k( 93) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0022727 k( 94) = ( 0.3523810 0.5443588 -0.0000000), wk = 0.0022727 k( 95) = ( 0.3476190 0.5526067 -0.0000000), wk = 0.0022727 k( 96) = ( 0.3428571 0.5608545 -0.0000000), wk = 0.0022727 k( 97) = ( 0.3380952 0.5691024 -0.0000000), wk = 0.0022727 k( 98) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 99) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 100) = ( 0.3285714 0.5691024 -0.0000000), wk = 0.0022727 k( 101) = ( 0.3238095 0.5608545 -0.0000000), wk = 0.0022727 k( 102) = ( 0.3190476 0.5526067 -0.0000000), wk = 0.0022727 k( 103) = ( 0.3142857 0.5443588 -0.0000000), wk = 0.0022727 k( 104) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0022727 k( 105) = ( 0.3047619 0.5278631 -0.0000000), wk = 0.0022727 k( 106) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0022727 k( 107) = ( 0.2952381 0.5113674 -0.0000000), wk = 0.0022727 k( 108) = ( 0.2904762 0.5031195 -0.0000000), wk = 0.0022727 k( 109) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0022727 k( 110) = ( 0.2809524 0.4866238 -0.0000000), wk = 0.0022727 k( 111) = ( 0.2761905 0.4783759 -0.0000000), wk = 0.0022727 k( 112) = ( 0.2714286 0.4701281 -0.0000000), wk = 0.0022727 k( 113) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0022727 k( 114) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0022727 k( 115) = ( 0.2571429 0.4453845 -0.0000000), wk = 0.0022727 k( 116) = ( 0.2523809 0.4371366 -0.0000000), wk = 0.0022727 k( 117) = ( 0.2476191 0.4288888 -0.0000000), wk = 0.0022727 k( 118) = ( 0.2428571 0.4206409 -0.0000000), wk = 0.0022727 k( 119) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0022727 k( 120) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0022727 k( 121) = ( 0.2285714 0.3958973 -0.0000000), wk = 0.0022727 k( 122) = ( 0.2238095 0.3876495 -0.0000000), wk = 0.0022727 k( 123) = ( 0.2190476 0.3794016 -0.0000000), wk = 0.0022727 k( 124) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0022727 k( 125) = ( 0.2095238 0.3629059 -0.0000000), wk = 0.0022727 k( 126) = ( 0.2047619 0.3546580 -0.0000000), wk = 0.0022727 k( 127) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0022727 k( 128) = ( 0.1952381 0.3381623 -0.0000000), wk = 0.0022727 k( 129) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0022727 k( 130) = ( 0.1857143 0.3216666 -0.0000000), wk = 0.0022727 k( 131) = ( 0.1809524 0.3134187 -0.0000000), wk = 0.0022727 k( 132) = ( 0.1761905 0.3051709 -0.0000000), wk = 0.0022727 k( 133) = ( 0.1714286 0.2969230 -0.0000000), wk = 0.0022727 k( 134) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0022727 k( 135) = ( 0.1619048 0.2804273 -0.0000000), wk = 0.0022727 k( 136) = ( 0.1571429 0.2721794 -0.0000000), wk = 0.0022727 k( 137) = ( 0.1523809 0.2639315 -0.0000000), wk = 0.0022727 k( 138) = ( 0.1476191 0.2556837 -0.0000000), wk = 0.0022727 k( 139) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0022727 k( 140) = ( 0.1380952 0.2391880 -0.0000000), wk = 0.0022727 k( 141) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0022727 k( 142) = ( 0.1285714 0.2226922 -0.0000000), wk = 0.0022727 k( 143) = ( 0.1238095 0.2144444 -0.0000000), wk = 0.0022727 k( 144) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0022727 k( 145) = ( 0.1142857 0.1979487 -0.0000000), wk = 0.0022727 k( 146) = ( 0.1095238 0.1897008 -0.0000000), wk = 0.0022727 k( 147) = ( 0.1047619 0.1814529 -0.0000000), wk = 0.0022727 k( 148) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0022727 k( 149) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0022727 k( 150) = ( 0.0904762 0.1567094 -0.0000000), wk = 0.0022727 k( 151) = ( 0.0857143 0.1484615 -0.0000000), wk = 0.0022727 k( 152) = ( 0.0809524 0.1402136 -0.0000000), wk = 0.0022727 k( 153) = ( 0.0761905 0.1319658 -0.0000000), wk = 0.0022727 k( 154) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0022727 k( 155) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0022727 k( 156) = ( 0.0619048 0.1072222 -0.0000000), wk = 0.0022727 k( 157) = ( 0.0571429 0.0989743 -0.0000000), wk = 0.0022727 k( 158) = ( 0.0523810 0.0907265 -0.0000000), wk = 0.0022727 k( 159) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0022727 k( 160) = ( 0.0428571 0.0742307 -0.0000000), wk = 0.0022727 k( 161) = ( 0.0380952 0.0659829 -0.0000000), wk = 0.0022727 k( 162) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0022727 k( 163) = ( 0.0285714 0.0494872 -0.0000000), wk = 0.0022727 k( 164) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0022727 k( 165) = ( 0.0190476 0.0329914 -0.0000000), wk = 0.0022727 k( 166) = ( 0.0142857 0.0247436 -0.0000000), wk = 0.0022727 k( 167) = ( 0.0095238 0.0164957 -0.0000000), wk = 0.0022727 k( 168) = ( 0.0047619 0.0082479 -0.0000000), wk = 0.0022727 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 171) = ( 0.0000000 0.0000000 0.0093968), wk = 0.0022727 k( 172) = ( 0.0000000 0.0000000 0.0187935), wk = 0.0022727 k( 173) = ( 0.0000000 0.0000000 0.0281902), wk = 0.0022727 k( 174) = ( 0.0000000 0.0000000 0.0375870), wk = 0.0022727 k( 175) = ( 0.0000000 0.0000000 0.0469837), wk = 0.0022727 k( 176) = ( 0.0000000 0.0000000 0.0563805), wk = 0.0022727 k( 177) = ( 0.0000000 0.0000000 0.0657772), wk = 0.0022727 k( 178) = ( 0.0000000 0.0000000 0.0751740), wk = 0.0022727 k( 179) = ( 0.0000000 0.0000000 0.0845707), wk = 0.0022727 k( 180) = ( 0.0000000 0.0000000 0.0939675), wk = 0.0022727 k( 181) = ( 0.0000000 0.0000000 0.1033642), wk = 0.0022727 k( 182) = ( 0.0000000 0.0000000 0.1127610), wk = 0.0022727 k( 183) = ( 0.0000000 0.0000000 0.1221577), wk = 0.0022727 k( 184) = ( 0.0000000 0.0000000 0.1315545), wk = 0.0022727 k( 185) = ( 0.0000000 0.0000000 0.1409512), wk = 0.0022727 k( 186) = ( 0.0000000 0.0000000 0.1503480), wk = 0.0022727 k( 187) = ( 0.0000000 0.0000000 0.1597447), wk = 0.0022727 k( 188) = ( 0.0000000 0.0000000 0.1691415), wk = 0.0022727 k( 189) = ( 0.0000000 0.0000000 0.1785382), wk = 0.0022727 k( 190) = ( 0.0000000 0.0000000 0.1879350), wk = 0.0022727 k( 191) = ( 0.0000000 0.0000000 0.1973317), wk = 0.0022727 k( 192) = ( 0.0000000 0.0000000 0.2067285), wk = 0.0022727 k( 193) = ( 0.0000000 0.0000000 0.2161252), wk = 0.0022727 k( 194) = ( 0.0000000 0.0000000 0.2255220), wk = 0.0022727 k( 195) = ( 0.0000000 0.0000000 0.2349187), wk = 0.0022727 k( 196) = ( 0.0000000 0.0000000 0.2443154), wk = 0.0022727 k( 197) = ( 0.0000000 0.0000000 0.2537122), wk = 0.0022727 k( 198) = ( 0.0000000 0.0000000 0.2631089), wk = 0.0022727 k( 199) = ( 0.0000000 0.0000000 0.2725057), wk = 0.0022727 k( 200) = ( 0.0000000 0.0000000 0.2819024), wk = 0.0022727 k( 201) = ( 0.0000000 0.0000000 0.2912992), wk = 0.0022727 k( 202) = ( 0.0000000 0.0000000 0.3006959), wk = 0.0022727 k( 203) = ( 0.0000000 0.0000000 0.3100927), wk = 0.0022727 k( 204) = ( 0.0000000 0.0000000 0.3100927), wk = 0.0022727 k( 205) = ( 0.0081967 0.0047324 0.3100927), wk = 0.0022727 k( 206) = ( 0.0163934 0.0094648 0.3100927), wk = 0.0022727 k( 207) = ( 0.0245902 0.0141971 0.3100927), wk = 0.0022727 k( 208) = ( 0.0327869 0.0189295 0.3100927), wk = 0.0022727 k( 209) = ( 0.0409836 0.0236619 0.3100927), wk = 0.0022727 k( 210) = ( 0.0491803 0.0283943 0.3100927), wk = 0.0022727 k( 211) = ( 0.0573770 0.0331267 0.3100927), wk = 0.0022727 k( 212) = ( 0.0655738 0.0378590 0.3100927), wk = 0.0022727 k( 213) = ( 0.0737705 0.0425914 0.3100927), wk = 0.0022727 k( 214) = ( 0.0819672 0.0473238 0.3100927), wk = 0.0022727 k( 215) = ( 0.0901639 0.0520562 0.3100927), wk = 0.0022727 k( 216) = ( 0.0983607 0.0567886 0.3100927), wk = 0.0022727 k( 217) = ( 0.1065574 0.0615209 0.3100927), wk = 0.0022727 k( 218) = ( 0.1147541 0.0662533 0.3100927), wk = 0.0022727 k( 219) = ( 0.1229508 0.0709857 0.3100927), wk = 0.0022727 k( 220) = ( 0.1311475 0.0757181 0.3100927), wk = 0.0022727 k( 221) = ( 0.1393443 0.0804504 0.3100927), wk = 0.0022727 k( 222) = ( 0.1475410 0.0851828 0.3100927), wk = 0.0022727 k( 223) = ( 0.1557377 0.0899152 0.3100927), wk = 0.0022727 k( 224) = ( 0.1639344 0.0946476 0.3100927), wk = 0.0022727 k( 225) = ( 0.1721312 0.0993800 0.3100927), wk = 0.0022727 k( 226) = ( 0.1803279 0.1041123 0.3100927), wk = 0.0022727 k( 227) = ( 0.1885246 0.1088447 0.3100927), wk = 0.0022727 k( 228) = ( 0.1967213 0.1135771 0.3100927), wk = 0.0022727 k( 229) = ( 0.2049180 0.1183095 0.3100927), wk = 0.0022727 k( 230) = ( 0.2131147 0.1230419 0.3100927), wk = 0.0022727 k( 231) = ( 0.2213115 0.1277742 0.3100927), wk = 0.0022727 k( 232) = ( 0.2295082 0.1325066 0.3100927), wk = 0.0022727 k( 233) = ( 0.2377049 0.1372390 0.3100927), wk = 0.0022727 k( 234) = ( 0.2459016 0.1419714 0.3100927), wk = 0.0022727 k( 235) = ( 0.2540984 0.1467038 0.3100927), wk = 0.0022727 k( 236) = ( 0.2622951 0.1514361 0.3100927), wk = 0.0022727 k( 237) = ( 0.2704918 0.1561685 0.3100927), wk = 0.0022727 k( 238) = ( 0.2786885 0.1609009 0.3100927), wk = 0.0022727 k( 239) = ( 0.2868852 0.1656333 0.3100927), wk = 0.0022727 k( 240) = ( 0.2950820 0.1703657 0.3100927), wk = 0.0022727 k( 241) = ( 0.3032787 0.1750980 0.3100927), wk = 0.0022727 k( 242) = ( 0.3114754 0.1798304 0.3100927), wk = 0.0022727 k( 243) = ( 0.3196721 0.1845628 0.3100927), wk = 0.0022727 k( 244) = ( 0.3278688 0.1892952 0.3100927), wk = 0.0022727 k( 245) = ( 0.3360656 0.1940275 0.3100927), wk = 0.0022727 k( 246) = ( 0.3442623 0.1987599 0.3100927), wk = 0.0022727 k( 247) = ( 0.3524590 0.2034923 0.3100927), wk = 0.0022727 k( 248) = ( 0.3606557 0.2082247 0.3100927), wk = 0.0022727 k( 249) = ( 0.3688525 0.2129571 0.3100927), wk = 0.0022727 k( 250) = ( 0.3770492 0.2176894 0.3100927), wk = 0.0022727 k( 251) = ( 0.3852459 0.2224218 0.3100927), wk = 0.0022727 k( 252) = ( 0.3934426 0.2271542 0.3100927), wk = 0.0022727 k( 253) = ( 0.4016393 0.2318866 0.3100927), wk = 0.0022727 k( 254) = ( 0.4098361 0.2366190 0.3100927), wk = 0.0022727 k( 255) = ( 0.4180328 0.2413513 0.3100927), wk = 0.0022727 k( 256) = ( 0.4262295 0.2460837 0.3100927), wk = 0.0022727 k( 257) = ( 0.4344262 0.2508161 0.3100927), wk = 0.0022727 k( 258) = ( 0.4426230 0.2555485 0.3100927), wk = 0.0022727 k( 259) = ( 0.4508197 0.2602809 0.3100927), wk = 0.0022727 k( 260) = ( 0.4590164 0.2650132 0.3100927), wk = 0.0022727 k( 261) = ( 0.4672131 0.2697456 0.3100927), wk = 0.0022727 k( 262) = ( 0.4754098 0.2744780 0.3100927), wk = 0.0022727 k( 263) = ( 0.4836066 0.2792104 0.3100927), wk = 0.0022727 k( 264) = ( 0.4918033 0.2839428 0.3100927), wk = 0.0022727 k( 265) = ( 0.5000000 0.2886751 0.3100927), wk = 0.0022727 k( 266) = ( 0.5000000 0.2886751 0.3100927), wk = 0.0022727 k( 267) = ( 0.4952381 0.2969230 0.3100927), wk = 0.0022727 k( 268) = ( 0.4904762 0.3051709 0.3100927), wk = 0.0022727 k( 269) = ( 0.4857143 0.3134187 0.3100927), wk = 0.0022727 k( 270) = ( 0.4809524 0.3216666 0.3100927), wk = 0.0022727 k( 271) = ( 0.4761905 0.3299144 0.3100927), wk = 0.0022727 k( 272) = ( 0.4714286 0.3381623 0.3100927), wk = 0.0022727 k( 273) = ( 0.4666667 0.3464102 0.3100927), wk = 0.0022727 k( 274) = ( 0.4619048 0.3546580 0.3100927), wk = 0.0022727 k( 275) = ( 0.4571429 0.3629059 0.3100927), wk = 0.0022727 k( 276) = ( 0.4523810 0.3711537 0.3100927), wk = 0.0022727 k( 277) = ( 0.4476191 0.3794016 0.3100927), wk = 0.0022727 k( 278) = ( 0.4428571 0.3876495 0.3100927), wk = 0.0022727 k( 279) = ( 0.4380952 0.3958973 0.3100927), wk = 0.0022727 k( 280) = ( 0.4333333 0.4041452 0.3100927), wk = 0.0022727 k( 281) = ( 0.4285714 0.4123930 0.3100927), wk = 0.0022727 k( 282) = ( 0.4238095 0.4206409 0.3100927), wk = 0.0022727 k( 283) = ( 0.4190476 0.4288888 0.3100927), wk = 0.0022727 k( 284) = ( 0.4142857 0.4371366 0.3100927), wk = 0.0022727 k( 285) = ( 0.4095238 0.4453845 0.3100927), wk = 0.0022727 k( 286) = ( 0.4047619 0.4536324 0.3100927), wk = 0.0022727 k( 287) = ( 0.4000000 0.4618802 0.3100927), wk = 0.0022727 k( 288) = ( 0.3952381 0.4701281 0.3100927), wk = 0.0022727 k( 289) = ( 0.3904762 0.4783759 0.3100927), wk = 0.0022727 k( 290) = ( 0.3857143 0.4866238 0.3100927), wk = 0.0022727 k( 291) = ( 0.3809524 0.4948717 0.3100927), wk = 0.0022727 k( 292) = ( 0.3761905 0.5031195 0.3100927), wk = 0.0022727 k( 293) = ( 0.3714286 0.5113674 0.3100927), wk = 0.0022727 k( 294) = ( 0.3666667 0.5196152 0.3100927), wk = 0.0022727 k( 295) = ( 0.3619048 0.5278631 0.3100927), wk = 0.0022727 k( 296) = ( 0.3571429 0.5361110 0.3100927), wk = 0.0022727 k( 297) = ( 0.3523810 0.5443588 0.3100927), wk = 0.0022727 k( 298) = ( 0.3476190 0.5526067 0.3100927), wk = 0.0022727 k( 299) = ( 0.3428571 0.5608545 0.3100927), wk = 0.0022727 k( 300) = ( 0.3380952 0.5691024 0.3100927), wk = 0.0022727 k( 301) = ( 0.3333333 0.5773503 0.3100927), wk = 0.0022727 k( 302) = ( 0.3333333 0.5773503 0.3100927), wk = 0.0022727 k( 303) = ( 0.3285714 0.5691024 0.3100927), wk = 0.0022727 k( 304) = ( 0.3238095 0.5608545 0.3100927), wk = 0.0022727 k( 305) = ( 0.3190476 0.5526067 0.3100927), wk = 0.0022727 k( 306) = ( 0.3142857 0.5443588 0.3100927), wk = 0.0022727 k( 307) = ( 0.3095238 0.5361110 0.3100927), wk = 0.0022727 k( 308) = ( 0.3047619 0.5278631 0.3100927), wk = 0.0022727 k( 309) = ( 0.3000000 0.5196152 0.3100927), wk = 0.0022727 k( 310) = ( 0.2952381 0.5113674 0.3100927), wk = 0.0022727 k( 311) = ( 0.2904762 0.5031195 0.3100927), wk = 0.0022727 k( 312) = ( 0.2857143 0.4948717 0.3100927), wk = 0.0022727 k( 313) = ( 0.2809524 0.4866238 0.3100927), wk = 0.0022727 k( 314) = ( 0.2761905 0.4783759 0.3100927), wk = 0.0022727 k( 315) = ( 0.2714286 0.4701281 0.3100927), wk = 0.0022727 k( 316) = ( 0.2666667 0.4618802 0.3100927), wk = 0.0022727 k( 317) = ( 0.2619048 0.4536324 0.3100927), wk = 0.0022727 k( 318) = ( 0.2571429 0.4453845 0.3100927), wk = 0.0022727 k( 319) = ( 0.2523809 0.4371366 0.3100927), wk = 0.0022727 k( 320) = ( 0.2476191 0.4288888 0.3100927), wk = 0.0022727 k( 321) = ( 0.2428571 0.4206409 0.3100927), wk = 0.0022727 k( 322) = ( 0.2380952 0.4123931 0.3100927), wk = 0.0022727 k( 323) = ( 0.2333333 0.4041452 0.3100927), wk = 0.0022727 k( 324) = ( 0.2285714 0.3958973 0.3100927), wk = 0.0022727 k( 325) = ( 0.2238095 0.3876495 0.3100927), wk = 0.0022727 k( 326) = ( 0.2190476 0.3794016 0.3100927), wk = 0.0022727 k( 327) = ( 0.2142857 0.3711537 0.3100927), wk = 0.0022727 k( 328) = ( 0.2095238 0.3629059 0.3100927), wk = 0.0022727 k( 329) = ( 0.2047619 0.3546580 0.3100927), wk = 0.0022727 k( 330) = ( 0.2000000 0.3464102 0.3100927), wk = 0.0022727 k( 331) = ( 0.1952381 0.3381623 0.3100927), wk = 0.0022727 k( 332) = ( 0.1904762 0.3299144 0.3100927), wk = 0.0022727 k( 333) = ( 0.1857143 0.3216666 0.3100927), wk = 0.0022727 k( 334) = ( 0.1809524 0.3134187 0.3100927), wk = 0.0022727 k( 335) = ( 0.1761905 0.3051709 0.3100927), wk = 0.0022727 k( 336) = ( 0.1714286 0.2969230 0.3100927), wk = 0.0022727 k( 337) = ( 0.1666667 0.2886751 0.3100927), wk = 0.0022727 k( 338) = ( 0.1619048 0.2804273 0.3100927), wk = 0.0022727 k( 339) = ( 0.1571429 0.2721794 0.3100927), wk = 0.0022727 k( 340) = ( 0.1523809 0.2639315 0.3100927), wk = 0.0022727 k( 341) = ( 0.1476191 0.2556837 0.3100927), wk = 0.0022727 k( 342) = ( 0.1428571 0.2474358 0.3100927), wk = 0.0022727 k( 343) = ( 0.1380952 0.2391880 0.3100927), wk = 0.0022727 k( 344) = ( 0.1333333 0.2309401 0.3100927), wk = 0.0022727 k( 345) = ( 0.1285714 0.2226922 0.3100927), wk = 0.0022727 k( 346) = ( 0.1238095 0.2144444 0.3100927), wk = 0.0022727 k( 347) = ( 0.1190476 0.2061965 0.3100927), wk = 0.0022727 k( 348) = ( 0.1142857 0.1979487 0.3100927), wk = 0.0022727 k( 349) = ( 0.1095238 0.1897008 0.3100927), wk = 0.0022727 k( 350) = ( 0.1047619 0.1814529 0.3100927), wk = 0.0022727 k( 351) = ( 0.1000000 0.1732051 0.3100927), wk = 0.0022727 k( 352) = ( 0.0952381 0.1649572 0.3100927), wk = 0.0022727 k( 353) = ( 0.0904762 0.1567094 0.3100927), wk = 0.0022727 k( 354) = ( 0.0857143 0.1484615 0.3100927), wk = 0.0022727 k( 355) = ( 0.0809524 0.1402136 0.3100927), wk = 0.0022727 k( 356) = ( 0.0761905 0.1319658 0.3100927), wk = 0.0022727 k( 357) = ( 0.0714286 0.1237179 0.3100927), wk = 0.0022727 k( 358) = ( 0.0666667 0.1154701 0.3100927), wk = 0.0022727 k( 359) = ( 0.0619048 0.1072222 0.3100927), wk = 0.0022727 k( 360) = ( 0.0571429 0.0989743 0.3100927), wk = 0.0022727 k( 361) = ( 0.0523810 0.0907265 0.3100927), wk = 0.0022727 k( 362) = ( 0.0476191 0.0824786 0.3100927), wk = 0.0022727 k( 363) = ( 0.0428571 0.0742307 0.3100927), wk = 0.0022727 k( 364) = ( 0.0380952 0.0659829 0.3100927), wk = 0.0022727 k( 365) = ( 0.0333333 0.0577350 0.3100927), wk = 0.0022727 k( 366) = ( 0.0285714 0.0494872 0.3100927), wk = 0.0022727 k( 367) = ( 0.0238095 0.0412393 0.3100927), wk = 0.0022727 k( 368) = ( 0.0190476 0.0329914 0.3100927), wk = 0.0022727 k( 369) = ( 0.0142857 0.0247436 0.3100927), wk = 0.0022727 k( 370) = ( 0.0095238 0.0164957 0.3100927), wk = 0.0022727 k( 371) = ( 0.0047619 0.0082479 0.3100927), wk = 0.0022727 k( 372) = ( 0.0000000 0.0000000 0.3100927), wk = 0.0022727 k( 373) = ( 0.5000000 0.2886751 0.3100927), wk = 0.0022727 k( 374) = ( 0.5000000 0.2886751 0.3006959), wk = 0.0022727 k( 375) = ( 0.5000000 0.2886751 0.2912992), wk = 0.0022727 k( 376) = ( 0.5000000 0.2886751 0.2819024), wk = 0.0022727 k( 377) = ( 0.5000000 0.2886751 0.2725057), wk = 0.0022727 k( 378) = ( 0.5000000 0.2886751 0.2631089), wk = 0.0022727 k( 379) = ( 0.5000000 0.2886751 0.2537122), wk = 0.0022727 k( 380) = ( 0.5000000 0.2886751 0.2443154), wk = 0.0022727 k( 381) = ( 0.5000000 0.2886751 0.2349187), wk = 0.0022727 k( 382) = ( 0.5000000 0.2886751 0.2255220), wk = 0.0022727 k( 383) = ( 0.5000000 0.2886751 0.2161252), wk = 0.0022727 k( 384) = ( 0.5000000 0.2886751 0.2067285), wk = 0.0022727 k( 385) = ( 0.5000000 0.2886751 0.1973317), wk = 0.0022727 k( 386) = ( 0.5000000 0.2886751 0.1879350), wk = 0.0022727 k( 387) = ( 0.5000000 0.2886751 0.1785382), wk = 0.0022727 k( 388) = ( 0.5000000 0.2886751 0.1691415), wk = 0.0022727 k( 389) = ( 0.5000000 0.2886751 0.1597447), wk = 0.0022727 k( 390) = ( 0.5000000 0.2886751 0.1503480), wk = 0.0022727 k( 391) = ( 0.5000000 0.2886751 0.1409512), wk = 0.0022727 k( 392) = ( 0.5000000 0.2886751 0.1315545), wk = 0.0022727 k( 393) = ( 0.5000000 0.2886751 0.1221577), wk = 0.0022727 k( 394) = ( 0.5000000 0.2886751 0.1127610), wk = 0.0022727 k( 395) = ( 0.5000000 0.2886751 0.1033642), wk = 0.0022727 k( 396) = ( 0.5000000 0.2886751 0.0939675), wk = 0.0022727 k( 397) = ( 0.5000000 0.2886751 0.0845707), wk = 0.0022727 k( 398) = ( 0.5000000 0.2886751 0.0751740), wk = 0.0022727 k( 399) = ( 0.5000000 0.2886751 0.0657772), wk = 0.0022727 k( 400) = ( 0.5000000 0.2886751 0.0563805), wk = 0.0022727 k( 401) = ( 0.5000000 0.2886751 0.0469837), wk = 0.0022727 k( 402) = ( 0.5000000 0.2886751 0.0375870), wk = 0.0022727 k( 403) = ( 0.5000000 0.2886751 0.0281902), wk = 0.0022727 k( 404) = ( 0.5000000 0.2886751 0.0187935), wk = 0.0022727 k( 405) = ( 0.5000000 0.2886751 0.0093968), wk = 0.0022727 k( 406) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0022727 k( 407) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0022727 k( 408) = ( 0.3333333 0.5773503 0.0093968), wk = 0.0022727 k( 409) = ( 0.3333333 0.5773503 0.0187935), wk = 0.0022727 k( 410) = ( 0.3333333 0.5773503 0.0281902), wk = 0.0022727 k( 411) = ( 0.3333333 0.5773503 0.0375870), wk = 0.0022727 k( 412) = ( 0.3333333 0.5773503 0.0469837), wk = 0.0022727 k( 413) = ( 0.3333333 0.5773503 0.0563805), wk = 0.0022727 k( 414) = ( 0.3333333 0.5773503 0.0657772), wk = 0.0022727 k( 415) = ( 0.3333333 0.5773503 0.0751740), wk = 0.0022727 k( 416) = ( 0.3333333 0.5773503 0.0845707), wk = 0.0022727 k( 417) = ( 0.3333333 0.5773503 0.0939675), wk = 0.0022727 k( 418) = ( 0.3333333 0.5773503 0.1033642), wk = 0.0022727 k( 419) = ( 0.3333333 0.5773503 0.1127610), wk = 0.0022727 k( 420) = ( 0.3333333 0.5773503 0.1221577), wk = 0.0022727 k( 421) = ( 0.3333333 0.5773503 0.1315545), wk = 0.0022727 k( 422) = ( 0.3333333 0.5773503 0.1409512), wk = 0.0022727 k( 423) = ( 0.3333333 0.5773503 0.1503480), wk = 0.0022727 k( 424) = ( 0.3333333 0.5773503 0.1597447), wk = 0.0022727 k( 425) = ( 0.3333333 0.5773503 0.1691415), wk = 0.0022727 k( 426) = ( 0.3333333 0.5773503 0.1785382), wk = 0.0022727 k( 427) = ( 0.3333333 0.5773503 0.1879350), wk = 0.0022727 k( 428) = ( 0.3333333 0.5773503 0.1973317), wk = 0.0022727 k( 429) = ( 0.3333333 0.5773503 0.2067285), wk = 0.0022727 k( 430) = ( 0.3333333 0.5773503 0.2161252), wk = 0.0022727 k( 431) = ( 0.3333333 0.5773503 0.2255220), wk = 0.0022727 k( 432) = ( 0.3333333 0.5773503 0.2349187), wk = 0.0022727 k( 433) = ( 0.3333333 0.5773503 0.2443154), wk = 0.0022727 k( 434) = ( 0.3333333 0.5773503 0.2537122), wk = 0.0022727 k( 435) = ( 0.3333333 0.5773503 0.2631089), wk = 0.0022727 k( 436) = ( 0.3333333 0.5773503 0.2725057), wk = 0.0022727 k( 437) = ( 0.3333333 0.5773503 0.2819024), wk = 0.0022727 k( 438) = ( 0.3333333 0.5773503 0.2912992), wk = 0.0022727 k( 439) = ( 0.3333333 0.5773503 0.3006959), wk = 0.0022727 k( 440) = ( 0.3333333 0.5773503 0.3100927), wk = 0.0022727 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 2) = ( 0.0081967 0.0000000 0.0000000), wk = 0.0022727 k( 3) = ( 0.0163934 0.0000000 0.0000000), wk = 0.0022727 k( 4) = ( 0.0245902 0.0000000 0.0000000), wk = 0.0022727 k( 5) = ( 0.0327869 0.0000000 0.0000000), wk = 0.0022727 k( 6) = ( 0.0409836 -0.0000000 0.0000000), wk = 0.0022727 k( 7) = ( 0.0491803 0.0000000 0.0000000), wk = 0.0022727 k( 8) = ( 0.0573770 0.0000000 0.0000000), wk = 0.0022727 k( 9) = ( 0.0655738 0.0000000 0.0000000), wk = 0.0022727 k( 10) = ( 0.0737705 0.0000000 0.0000000), wk = 0.0022727 k( 11) = ( 0.0819672 0.0000000 0.0000000), wk = 0.0022727 k( 12) = ( 0.0901639 0.0000000 0.0000000), wk = 0.0022727 k( 13) = ( 0.0983607 0.0000000 0.0000000), wk = 0.0022727 k( 14) = ( 0.1065574 0.0000000 -0.0000000), wk = 0.0022727 k( 15) = ( 0.1147541 0.0000000 0.0000000), wk = 0.0022727 k( 16) = ( 0.1229508 0.0000000 0.0000000), wk = 0.0022727 k( 17) = ( 0.1311475 0.0000000 0.0000000), wk = 0.0022727 k( 18) = ( 0.1393443 -0.0000000 0.0000000), wk = 0.0022727 k( 19) = ( 0.1475410 0.0000000 0.0000000), wk = 0.0022727 k( 20) = ( 0.1557377 -0.0000000 0.0000000), wk = 0.0022727 k( 21) = ( 0.1639344 -0.0000000 0.0000000), wk = 0.0022727 k( 22) = ( 0.1721312 0.0000000 0.0000000), wk = 0.0022727 k( 23) = ( 0.1803279 -0.0000000 0.0000000), wk = 0.0022727 k( 24) = ( 0.1885246 0.0000000 0.0000000), wk = 0.0022727 k( 25) = ( 0.1967213 -0.0000000 0.0000000), wk = 0.0022727 k( 26) = ( 0.2049180 0.0000000 0.0000000), wk = 0.0022727 k( 27) = ( 0.2131147 0.0000000 -0.0000000), wk = 0.0022727 k( 28) = ( 0.2213115 0.0000000 0.0000000), wk = 0.0022727 k( 29) = ( 0.2295082 0.0000000 0.0000000), wk = 0.0022727 k( 30) = ( 0.2377049 0.0000000 -0.0000000), wk = 0.0022727 k( 31) = ( 0.2459016 0.0000000 0.0000000), wk = 0.0022727 k( 32) = ( 0.2540984 -0.0000000 -0.0000000), wk = 0.0022727 k( 33) = ( 0.2622951 0.0000000 0.0000000), wk = 0.0022727 k( 34) = ( 0.2704918 -0.0000000 0.0000000), wk = 0.0022727 k( 35) = ( 0.2786885 -0.0000000 0.0000000), wk = 0.0022727 k( 36) = ( 0.2868852 -0.0000000 -0.0000000), wk = 0.0022727 k( 37) = ( 0.2950820 -0.0000000 0.0000000), wk = 0.0022727 k( 38) = ( 0.3032787 0.0000000 0.0000000), wk = 0.0022727 k( 39) = ( 0.3114754 0.0000000 0.0000000), wk = 0.0022727 k( 40) = ( 0.3196721 -0.0000000 0.0000000), wk = 0.0022727 k( 41) = ( 0.3278688 0.0000000 0.0000000), wk = 0.0022727 k( 42) = ( 0.3360656 0.0000000 0.0000000), wk = 0.0022727 k( 43) = ( 0.3442623 0.0000000 0.0000000), wk = 0.0022727 k( 44) = ( 0.3524590 0.0000000 -0.0000000), wk = 0.0022727 k( 45) = ( 0.3606557 -0.0000000 0.0000000), wk = 0.0022727 k( 46) = ( 0.3688525 0.0000000 0.0000000), wk = 0.0022727 k( 47) = ( 0.3770492 0.0000000 0.0000000), wk = 0.0022727 k( 48) = ( 0.3852459 0.0000000 0.0000000), wk = 0.0022727 k( 49) = ( 0.3934426 -0.0000000 0.0000000), wk = 0.0022727 k( 50) = ( 0.4016393 0.0000000 -0.0000000), wk = 0.0022727 k( 51) = ( 0.4098361 0.0000000 -0.0000000), wk = 0.0022727 k( 52) = ( 0.4180328 0.0000000 0.0000000), wk = 0.0022727 k( 53) = ( 0.4262295 0.0000000 0.0000000), wk = 0.0022727 k( 54) = ( 0.4344262 0.0000000 0.0000000), wk = 0.0022727 k( 55) = ( 0.4426230 0.0000000 0.0000000), wk = 0.0022727 k( 56) = ( 0.4508197 0.0000000 -0.0000000), wk = 0.0022727 k( 57) = ( 0.4590164 0.0000000 -0.0000000), wk = 0.0022727 k( 58) = ( 0.4672131 0.0000000 0.0000000), wk = 0.0022727 k( 59) = ( 0.4754098 0.0000000 -0.0000000), wk = 0.0022727 k( 60) = ( 0.4836066 0.0000000 0.0000000), wk = 0.0022727 k( 61) = ( 0.4918033 0.0000000 0.0000000), wk = 0.0022727 k( 62) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0022727 k( 63) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0022727 k( 64) = ( 0.4952381 0.0095238 0.0000000), wk = 0.0022727 k( 65) = ( 0.4904762 0.0190476 0.0000000), wk = 0.0022727 k( 66) = ( 0.4857143 0.0285714 0.0000000), wk = 0.0022727 k( 67) = ( 0.4809524 0.0380952 0.0000000), wk = 0.0022727 k( 68) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0022727 k( 69) = ( 0.4714286 0.0571429 -0.0000000), wk = 0.0022727 k( 70) = ( 0.4666667 0.0666667 0.0000000), wk = 0.0022727 k( 71) = ( 0.4619048 0.0761905 0.0000000), wk = 0.0022727 k( 72) = ( 0.4571429 0.0857143 0.0000000), wk = 0.0022727 k( 73) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0022727 k( 74) = ( 0.4476191 0.1047619 0.0000000), wk = 0.0022727 k( 75) = ( 0.4428571 0.1142857 -0.0000000), wk = 0.0022727 k( 76) = ( 0.4380952 0.1238095 -0.0000000), wk = 0.0022727 k( 77) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0022727 k( 78) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0022727 k( 79) = ( 0.4238095 0.1523809 -0.0000000), wk = 0.0022727 k( 80) = ( 0.4190476 0.1619048 0.0000000), wk = 0.0022727 k( 81) = ( 0.4142857 0.1714286 0.0000000), wk = 0.0022727 k( 82) = ( 0.4095238 0.1809524 -0.0000000), wk = 0.0022727 k( 83) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0022727 k( 84) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0022727 k( 85) = ( 0.3952381 0.2095238 0.0000000), wk = 0.0022727 k( 86) = ( 0.3904762 0.2190476 0.0000000), wk = 0.0022727 k( 87) = ( 0.3857143 0.2285714 0.0000000), wk = 0.0022727 k( 88) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0022727 k( 89) = ( 0.3761905 0.2476190 -0.0000000), wk = 0.0022727 k( 90) = ( 0.3714286 0.2571429 0.0000000), wk = 0.0022727 k( 91) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0022727 k( 92) = ( 0.3619048 0.2761905 -0.0000000), wk = 0.0022727 k( 93) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0022727 k( 94) = ( 0.3523810 0.2952381 -0.0000000), wk = 0.0022727 k( 95) = ( 0.3476190 0.3047619 0.0000000), wk = 0.0022727 k( 96) = ( 0.3428571 0.3142857 0.0000000), wk = 0.0022727 k( 97) = ( 0.3380952 0.3238095 0.0000000), wk = 0.0022727 k( 98) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 100) = ( 0.3285714 0.3285714 0.0000000), wk = 0.0022727 k( 101) = ( 0.3238095 0.3238095 0.0000000), wk = 0.0022727 k( 102) = ( 0.3190476 0.3190476 -0.0000000), wk = 0.0022727 k( 103) = ( 0.3142857 0.3142857 -0.0000000), wk = 0.0022727 k( 104) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0022727 k( 105) = ( 0.3047619 0.3047619 0.0000000), wk = 0.0022727 k( 106) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0022727 k( 107) = ( 0.2952381 0.2952381 0.0000000), wk = 0.0022727 k( 108) = ( 0.2904762 0.2904762 -0.0000000), wk = 0.0022727 k( 109) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0022727 k( 110) = ( 0.2809524 0.2809524 0.0000000), wk = 0.0022727 k( 111) = ( 0.2761905 0.2761905 -0.0000000), wk = 0.0022727 k( 112) = ( 0.2714286 0.2714286 0.0000000), wk = 0.0022727 k( 113) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0022727 k( 114) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0022727 k( 115) = ( 0.2571429 0.2571429 -0.0000000), wk = 0.0022727 k( 116) = ( 0.2523809 0.2523809 0.0000000), wk = 0.0022727 k( 117) = ( 0.2476191 0.2476191 0.0000000), wk = 0.0022727 k( 118) = ( 0.2428571 0.2428571 0.0000000), wk = 0.0022727 k( 119) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0022727 k( 120) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0022727 k( 121) = ( 0.2285714 0.2285714 -0.0000000), wk = 0.0022727 k( 122) = ( 0.2238095 0.2238095 0.0000000), wk = 0.0022727 k( 123) = ( 0.2190476 0.2190476 0.0000000), wk = 0.0022727 k( 124) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0022727 k( 125) = ( 0.2095238 0.2095238 0.0000000), wk = 0.0022727 k( 126) = ( 0.2047619 0.2047619 0.0000000), wk = 0.0022727 k( 127) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0022727 k( 128) = ( 0.1952381 0.1952381 -0.0000000), wk = 0.0022727 k( 129) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0022727 k( 130) = ( 0.1857143 0.1857143 -0.0000000), wk = 0.0022727 k( 131) = ( 0.1809524 0.1809524 0.0000000), wk = 0.0022727 k( 132) = ( 0.1761905 0.1761905 -0.0000000), wk = 0.0022727 k( 133) = ( 0.1714286 0.1714286 -0.0000000), wk = 0.0022727 k( 134) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0022727 k( 135) = ( 0.1619048 0.1619048 0.0000000), wk = 0.0022727 k( 136) = ( 0.1571429 0.1571429 0.0000000), wk = 0.0022727 k( 137) = ( 0.1523809 0.1523809 0.0000000), wk = 0.0022727 k( 138) = ( 0.1476191 0.1476191 0.0000000), wk = 0.0022727 k( 139) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0022727 k( 140) = ( 0.1380952 0.1380952 -0.0000000), wk = 0.0022727 k( 141) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0022727 k( 142) = ( 0.1285714 0.1285714 -0.0000000), wk = 0.0022727 k( 143) = ( 0.1238095 0.1238095 0.0000000), wk = 0.0022727 k( 144) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0022727 k( 145) = ( 0.1142857 0.1142857 0.0000000), wk = 0.0022727 k( 146) = ( 0.1095238 0.1095238 0.0000000), wk = 0.0022727 k( 147) = ( 0.1047619 0.1047619 -0.0000000), wk = 0.0022727 k( 148) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0022727 k( 149) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0022727 k( 150) = ( 0.0904762 0.0904762 0.0000000), wk = 0.0022727 k( 151) = ( 0.0857143 0.0857143 0.0000000), wk = 0.0022727 k( 152) = ( 0.0809524 0.0809524 0.0000000), wk = 0.0022727 k( 153) = ( 0.0761905 0.0761905 -0.0000000), wk = 0.0022727 k( 154) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0022727 k( 155) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0022727 k( 156) = ( 0.0619048 0.0619048 0.0000000), wk = 0.0022727 k( 157) = ( 0.0571429 0.0571429 -0.0000000), wk = 0.0022727 k( 158) = ( 0.0523810 0.0523810 -0.0000000), wk = 0.0022727 k( 159) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0022727 k( 160) = ( 0.0428571 0.0428571 0.0000000), wk = 0.0022727 k( 161) = ( 0.0380952 0.0380952 -0.0000000), wk = 0.0022727 k( 162) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0022727 k( 163) = ( 0.0285714 0.0285714 -0.0000000), wk = 0.0022727 k( 164) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0022727 k( 165) = ( 0.0190476 0.0190476 -0.0000000), wk = 0.0022727 k( 166) = ( 0.0142857 0.0142857 -0.0000000), wk = 0.0022727 k( 167) = ( 0.0095238 0.0095238 -0.0000000), wk = 0.0022727 k( 168) = ( 0.0047619 0.0047619 0.0000000), wk = 0.0022727 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022727 k( 171) = ( 0.0000000 0.0000000 0.0151515), wk = 0.0022727 k( 172) = ( 0.0000000 0.0000000 0.0303030), wk = 0.0022727 k( 173) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0022727 k( 174) = ( 0.0000000 0.0000000 0.0606061), wk = 0.0022727 k( 175) = ( 0.0000000 0.0000000 0.0757576), wk = 0.0022727 k( 176) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0022727 k( 177) = ( 0.0000000 0.0000000 0.1060606), wk = 0.0022727 k( 178) = ( 0.0000000 0.0000000 0.1212121), wk = 0.0022727 k( 179) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0022727 k( 180) = ( 0.0000000 0.0000000 0.1515151), wk = 0.0022727 k( 181) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0022727 k( 182) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0022727 k( 183) = ( 0.0000000 0.0000000 0.1969697), wk = 0.0022727 k( 184) = ( 0.0000000 0.0000000 0.2121212), wk = 0.0022727 k( 185) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0022727 k( 186) = ( 0.0000000 0.0000000 0.2424242), wk = 0.0022727 k( 187) = ( 0.0000000 0.0000000 0.2575758), wk = 0.0022727 k( 188) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0022727 k( 189) = ( 0.0000000 0.0000000 0.2878788), wk = 0.0022727 k( 190) = ( 0.0000000 0.0000000 0.3030303), wk = 0.0022727 k( 191) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0022727 k( 192) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022727 k( 193) = ( 0.0000000 0.0000000 0.3484849), wk = 0.0022727 k( 194) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0022727 k( 195) = ( 0.0000000 0.0000000 0.3787879), wk = 0.0022727 k( 196) = ( 0.0000000 0.0000000 0.3939394), wk = 0.0022727 k( 197) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0022727 k( 198) = ( 0.0000000 0.0000000 0.4242424), wk = 0.0022727 k( 199) = ( 0.0000000 0.0000000 0.4393939), wk = 0.0022727 k( 200) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0022727 k( 201) = ( 0.0000000 0.0000000 0.4696970), wk = 0.0022727 k( 202) = ( 0.0000000 0.0000000 0.4848485), wk = 0.0022727 k( 203) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 204) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 205) = ( 0.0081967 0.0000000 0.5000000), wk = 0.0022727 k( 206) = ( 0.0163934 0.0000000 0.5000000), wk = 0.0022727 k( 207) = ( 0.0245902 0.0000000 0.5000000), wk = 0.0022727 k( 208) = ( 0.0327869 0.0000000 0.5000000), wk = 0.0022727 k( 209) = ( 0.0409836 -0.0000000 0.5000000), wk = 0.0022727 k( 210) = ( 0.0491803 0.0000000 0.5000000), wk = 0.0022727 k( 211) = ( 0.0573770 0.0000000 0.5000000), wk = 0.0022727 k( 212) = ( 0.0655738 0.0000000 0.5000000), wk = 0.0022727 k( 213) = ( 0.0737705 0.0000000 0.5000000), wk = 0.0022727 k( 214) = ( 0.0819672 0.0000000 0.5000000), wk = 0.0022727 k( 215) = ( 0.0901639 0.0000000 0.5000000), wk = 0.0022727 k( 216) = ( 0.0983607 0.0000000 0.5000000), wk = 0.0022727 k( 217) = ( 0.1065574 0.0000000 0.5000000), wk = 0.0022727 k( 218) = ( 0.1147541 0.0000000 0.5000000), wk = 0.0022727 k( 219) = ( 0.1229508 0.0000000 0.5000000), wk = 0.0022727 k( 220) = ( 0.1311475 0.0000000 0.5000000), wk = 0.0022727 k( 221) = ( 0.1393443 -0.0000000 0.5000000), wk = 0.0022727 k( 222) = ( 0.1475410 0.0000000 0.5000000), wk = 0.0022727 k( 223) = ( 0.1557377 -0.0000000 0.5000000), wk = 0.0022727 k( 224) = ( 0.1639344 -0.0000000 0.5000000), wk = 0.0022727 k( 225) = ( 0.1721312 0.0000000 0.5000000), wk = 0.0022727 k( 226) = ( 0.1803279 -0.0000000 0.5000000), wk = 0.0022727 k( 227) = ( 0.1885246 0.0000000 0.5000000), wk = 0.0022727 k( 228) = ( 0.1967213 -0.0000000 0.5000000), wk = 0.0022727 k( 229) = ( 0.2049180 0.0000000 0.5000000), wk = 0.0022727 k( 230) = ( 0.2131147 0.0000000 0.5000000), wk = 0.0022727 k( 231) = ( 0.2213115 0.0000000 0.5000000), wk = 0.0022727 k( 232) = ( 0.2295082 0.0000000 0.5000000), wk = 0.0022727 k( 233) = ( 0.2377049 0.0000000 0.5000000), wk = 0.0022727 k( 234) = ( 0.2459016 0.0000000 0.5000000), wk = 0.0022727 k( 235) = ( 0.2540984 -0.0000000 0.5000000), wk = 0.0022727 k( 236) = ( 0.2622951 0.0000000 0.5000000), wk = 0.0022727 k( 237) = ( 0.2704918 -0.0000000 0.5000000), wk = 0.0022727 k( 238) = ( 0.2786885 -0.0000000 0.5000000), wk = 0.0022727 k( 239) = ( 0.2868852 -0.0000000 0.5000000), wk = 0.0022727 k( 240) = ( 0.2950820 -0.0000000 0.5000000), wk = 0.0022727 k( 241) = ( 0.3032787 0.0000000 0.5000000), wk = 0.0022727 k( 242) = ( 0.3114754 0.0000000 0.5000000), wk = 0.0022727 k( 243) = ( 0.3196721 -0.0000000 0.5000000), wk = 0.0022727 k( 244) = ( 0.3278688 0.0000000 0.5000000), wk = 0.0022727 k( 245) = ( 0.3360656 0.0000000 0.5000000), wk = 0.0022727 k( 246) = ( 0.3442623 0.0000000 0.5000000), wk = 0.0022727 k( 247) = ( 0.3524590 0.0000000 0.5000000), wk = 0.0022727 k( 248) = ( 0.3606557 -0.0000000 0.5000000), wk = 0.0022727 k( 249) = ( 0.3688525 0.0000000 0.5000000), wk = 0.0022727 k( 250) = ( 0.3770492 0.0000000 0.5000000), wk = 0.0022727 k( 251) = ( 0.3852459 0.0000000 0.5000000), wk = 0.0022727 k( 252) = ( 0.3934426 -0.0000000 0.5000000), wk = 0.0022727 k( 253) = ( 0.4016393 0.0000000 0.5000000), wk = 0.0022727 k( 254) = ( 0.4098361 0.0000000 0.5000000), wk = 0.0022727 k( 255) = ( 0.4180328 0.0000000 0.5000000), wk = 0.0022727 k( 256) = ( 0.4262295 0.0000000 0.5000000), wk = 0.0022727 k( 257) = ( 0.4344262 0.0000000 0.5000000), wk = 0.0022727 k( 258) = ( 0.4426230 0.0000000 0.5000000), wk = 0.0022727 k( 259) = ( 0.4508197 0.0000000 0.5000000), wk = 0.0022727 k( 260) = ( 0.4590164 0.0000000 0.5000000), wk = 0.0022727 k( 261) = ( 0.4672131 0.0000000 0.5000000), wk = 0.0022727 k( 262) = ( 0.4754098 0.0000000 0.5000000), wk = 0.0022727 k( 263) = ( 0.4836066 0.0000000 0.5000000), wk = 0.0022727 k( 264) = ( 0.4918033 0.0000000 0.5000000), wk = 0.0022727 k( 265) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 266) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 267) = ( 0.4952381 0.0095238 0.5000000), wk = 0.0022727 k( 268) = ( 0.4904762 0.0190476 0.5000000), wk = 0.0022727 k( 269) = ( 0.4857143 0.0285714 0.5000000), wk = 0.0022727 k( 270) = ( 0.4809524 0.0380952 0.5000000), wk = 0.0022727 k( 271) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0022727 k( 272) = ( 0.4714286 0.0571429 0.5000000), wk = 0.0022727 k( 273) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0022727 k( 274) = ( 0.4619048 0.0761905 0.5000000), wk = 0.0022727 k( 275) = ( 0.4571429 0.0857143 0.5000000), wk = 0.0022727 k( 276) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0022727 k( 277) = ( 0.4476191 0.1047619 0.5000000), wk = 0.0022727 k( 278) = ( 0.4428571 0.1142857 0.5000000), wk = 0.0022727 k( 279) = ( 0.4380952 0.1238095 0.5000000), wk = 0.0022727 k( 280) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0022727 k( 281) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0022727 k( 282) = ( 0.4238095 0.1523809 0.5000000), wk = 0.0022727 k( 283) = ( 0.4190476 0.1619048 0.5000000), wk = 0.0022727 k( 284) = ( 0.4142857 0.1714286 0.5000000), wk = 0.0022727 k( 285) = ( 0.4095238 0.1809524 0.5000000), wk = 0.0022727 k( 286) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0022727 k( 287) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0022727 k( 288) = ( 0.3952381 0.2095238 0.5000000), wk = 0.0022727 k( 289) = ( 0.3904762 0.2190476 0.5000000), wk = 0.0022727 k( 290) = ( 0.3857143 0.2285714 0.5000000), wk = 0.0022727 k( 291) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0022727 k( 292) = ( 0.3761905 0.2476190 0.5000000), wk = 0.0022727 k( 293) = ( 0.3714286 0.2571429 0.5000000), wk = 0.0022727 k( 294) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0022727 k( 295) = ( 0.3619048 0.2761905 0.5000000), wk = 0.0022727 k( 296) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0022727 k( 297) = ( 0.3523810 0.2952381 0.5000000), wk = 0.0022727 k( 298) = ( 0.3476190 0.3047619 0.5000000), wk = 0.0022727 k( 299) = ( 0.3428571 0.3142857 0.5000000), wk = 0.0022727 k( 300) = ( 0.3380952 0.3238095 0.5000000), wk = 0.0022727 k( 301) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 k( 302) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 k( 303) = ( 0.3285714 0.3285714 0.5000000), wk = 0.0022727 k( 304) = ( 0.3238095 0.3238095 0.5000000), wk = 0.0022727 k( 305) = ( 0.3190476 0.3190476 0.5000000), wk = 0.0022727 k( 306) = ( 0.3142857 0.3142857 0.5000000), wk = 0.0022727 k( 307) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0022727 k( 308) = ( 0.3047619 0.3047619 0.5000000), wk = 0.0022727 k( 309) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0022727 k( 310) = ( 0.2952381 0.2952381 0.5000000), wk = 0.0022727 k( 311) = ( 0.2904762 0.2904762 0.5000000), wk = 0.0022727 k( 312) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0022727 k( 313) = ( 0.2809524 0.2809524 0.5000000), wk = 0.0022727 k( 314) = ( 0.2761905 0.2761905 0.5000000), wk = 0.0022727 k( 315) = ( 0.2714286 0.2714286 0.5000000), wk = 0.0022727 k( 316) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0022727 k( 317) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0022727 k( 318) = ( 0.2571429 0.2571429 0.5000000), wk = 0.0022727 k( 319) = ( 0.2523809 0.2523809 0.5000000), wk = 0.0022727 k( 320) = ( 0.2476191 0.2476191 0.5000000), wk = 0.0022727 k( 321) = ( 0.2428571 0.2428571 0.5000000), wk = 0.0022727 k( 322) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0022727 k( 323) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0022727 k( 324) = ( 0.2285714 0.2285714 0.5000000), wk = 0.0022727 k( 325) = ( 0.2238095 0.2238095 0.5000000), wk = 0.0022727 k( 326) = ( 0.2190476 0.2190476 0.5000000), wk = 0.0022727 k( 327) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0022727 k( 328) = ( 0.2095238 0.2095238 0.5000000), wk = 0.0022727 k( 329) = ( 0.2047619 0.2047619 0.5000000), wk = 0.0022727 k( 330) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0022727 k( 331) = ( 0.1952381 0.1952381 0.5000000), wk = 0.0022727 k( 332) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0022727 k( 333) = ( 0.1857143 0.1857143 0.5000000), wk = 0.0022727 k( 334) = ( 0.1809524 0.1809524 0.5000000), wk = 0.0022727 k( 335) = ( 0.1761905 0.1761905 0.5000000), wk = 0.0022727 k( 336) = ( 0.1714286 0.1714286 0.5000000), wk = 0.0022727 k( 337) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0022727 k( 338) = ( 0.1619048 0.1619048 0.5000000), wk = 0.0022727 k( 339) = ( 0.1571429 0.1571429 0.5000000), wk = 0.0022727 k( 340) = ( 0.1523809 0.1523809 0.5000000), wk = 0.0022727 k( 341) = ( 0.1476191 0.1476191 0.5000000), wk = 0.0022727 k( 342) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0022727 k( 343) = ( 0.1380952 0.1380952 0.5000000), wk = 0.0022727 k( 344) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0022727 k( 345) = ( 0.1285714 0.1285714 0.5000000), wk = 0.0022727 k( 346) = ( 0.1238095 0.1238095 0.5000000), wk = 0.0022727 k( 347) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0022727 k( 348) = ( 0.1142857 0.1142857 0.5000000), wk = 0.0022727 k( 349) = ( 0.1095238 0.1095238 0.5000000), wk = 0.0022727 k( 350) = ( 0.1047619 0.1047619 0.5000000), wk = 0.0022727 k( 351) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0022727 k( 352) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0022727 k( 353) = ( 0.0904762 0.0904762 0.5000000), wk = 0.0022727 k( 354) = ( 0.0857143 0.0857143 0.5000000), wk = 0.0022727 k( 355) = ( 0.0809524 0.0809524 0.5000000), wk = 0.0022727 k( 356) = ( 0.0761905 0.0761905 0.5000000), wk = 0.0022727 k( 357) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0022727 k( 358) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0022727 k( 359) = ( 0.0619048 0.0619048 0.5000000), wk = 0.0022727 k( 360) = ( 0.0571429 0.0571429 0.5000000), wk = 0.0022727 k( 361) = ( 0.0523810 0.0523810 0.5000000), wk = 0.0022727 k( 362) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0022727 k( 363) = ( 0.0428571 0.0428571 0.5000000), wk = 0.0022727 k( 364) = ( 0.0380952 0.0380952 0.5000000), wk = 0.0022727 k( 365) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0022727 k( 366) = ( 0.0285714 0.0285714 0.5000000), wk = 0.0022727 k( 367) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0022727 k( 368) = ( 0.0190476 0.0190476 0.5000000), wk = 0.0022727 k( 369) = ( 0.0142857 0.0142857 0.5000000), wk = 0.0022727 k( 370) = ( 0.0095238 0.0095238 0.5000000), wk = 0.0022727 k( 371) = ( 0.0047619 0.0047619 0.5000000), wk = 0.0022727 k( 372) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0022727 k( 373) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022727 k( 374) = ( 0.5000000 0.0000000 0.4848485), wk = 0.0022727 k( 375) = ( 0.5000000 0.0000000 0.4696970), wk = 0.0022727 k( 376) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0022727 k( 377) = ( 0.5000000 0.0000000 0.4393939), wk = 0.0022727 k( 378) = ( 0.5000000 0.0000000 0.4242424), wk = 0.0022727 k( 379) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0022727 k( 380) = ( 0.5000000 0.0000000 0.3939394), wk = 0.0022727 k( 381) = ( 0.5000000 0.0000000 0.3787879), wk = 0.0022727 k( 382) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0022727 k( 383) = ( 0.5000000 0.0000000 0.3484849), wk = 0.0022727 k( 384) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0022727 k( 385) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0022727 k( 386) = ( 0.5000000 0.0000000 0.3030303), wk = 0.0022727 k( 387) = ( 0.5000000 0.0000000 0.2878788), wk = 0.0022727 k( 388) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0022727 k( 389) = ( 0.5000000 0.0000000 0.2575758), wk = 0.0022727 k( 390) = ( 0.5000000 0.0000000 0.2424242), wk = 0.0022727 k( 391) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0022727 k( 392) = ( 0.5000000 0.0000000 0.2121212), wk = 0.0022727 k( 393) = ( 0.5000000 0.0000000 0.1969697), wk = 0.0022727 k( 394) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0022727 k( 395) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0022727 k( 396) = ( 0.5000000 0.0000000 0.1515151), wk = 0.0022727 k( 397) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0022727 k( 398) = ( 0.5000000 0.0000000 0.1212121), wk = 0.0022727 k( 399) = ( 0.5000000 0.0000000 0.1060606), wk = 0.0022727 k( 400) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0022727 k( 401) = ( 0.5000000 0.0000000 0.0757576), wk = 0.0022727 k( 402) = ( 0.5000000 0.0000000 0.0606061), wk = 0.0022727 k( 403) = ( 0.5000000 0.0000000 0.0454545), wk = 0.0022727 k( 404) = ( 0.5000000 0.0000000 0.0303030), wk = 0.0022727 k( 405) = ( 0.5000000 0.0000000 0.0151515), wk = 0.0022727 k( 406) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0022727 k( 407) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0022727 k( 408) = ( 0.3333333 0.3333333 0.0151515), wk = 0.0022727 k( 409) = ( 0.3333333 0.3333333 0.0303030), wk = 0.0022727 k( 410) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0022727 k( 411) = ( 0.3333333 0.3333333 0.0606061), wk = 0.0022727 k( 412) = ( 0.3333333 0.3333333 0.0757576), wk = 0.0022727 k( 413) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0022727 k( 414) = ( 0.3333333 0.3333333 0.1060606), wk = 0.0022727 k( 415) = ( 0.3333333 0.3333333 0.1212121), wk = 0.0022727 k( 416) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0022727 k( 417) = ( 0.3333333 0.3333333 0.1515151), wk = 0.0022727 k( 418) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0022727 k( 419) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0022727 k( 420) = ( 0.3333333 0.3333333 0.1969697), wk = 0.0022727 k( 421) = ( 0.3333333 0.3333333 0.2121212), wk = 0.0022727 k( 422) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0022727 k( 423) = ( 0.3333333 0.3333333 0.2424242), wk = 0.0022727 k( 424) = ( 0.3333333 0.3333333 0.2575758), wk = 0.0022727 k( 425) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0022727 k( 426) = ( 0.3333333 0.3333333 0.2878788), wk = 0.0022727 k( 427) = ( 0.3333333 0.3333333 0.3030303), wk = 0.0022727 k( 428) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0022727 k( 429) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0022727 k( 430) = ( 0.3333333 0.3333333 0.3484849), wk = 0.0022727 k( 431) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0022727 k( 432) = ( 0.3333333 0.3333333 0.3787879), wk = 0.0022727 k( 433) = ( 0.3333333 0.3333333 0.3939394), wk = 0.0022727 k( 434) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0022727 k( 435) = ( 0.3333333 0.3333333 0.4242424), wk = 0.0022727 k( 436) = ( 0.3333333 0.3333333 0.4393939), wk = 0.0022727 k( 437) = ( 0.3333333 0.3333333 0.4545454), wk = 0.0022727 k( 438) = ( 0.3333333 0.3333333 0.4696970), wk = 0.0022727 k( 439) = ( 0.3333333 0.3333333 0.4848485), wk = 0.0022727 k( 440) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0022727 Dense grid: 24869 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 182, 26) NL pseudopotentials 0.17 Mb ( 91, 124) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 689) G-vector shells 0.00 Mb ( 325) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 182, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.10 Mb ( 124, 2, 26) The potential is recalculated from file : ./Cs.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.3 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.4 secs Computing kpt #: 15 total cpu time spent up to now is 6.7 secs Computing kpt #: 16 total cpu time spent up to now is 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to now is 73.1 secs Computing kpt #: 249 total cpu time spent up to now is 73.3 secs Computing kpt #: 250 total cpu time spent up to now is 73.6 secs Computing kpt #: 251 total cpu time spent up to now is 73.8 secs Computing kpt #: 252 total cpu time spent up to now is 74.0 secs Computing kpt #: 253 total cpu time spent up to now is 74.3 secs Computing kpt #: 254 total cpu time spent up to now is 74.5 secs Computing kpt #: 255 total cpu time spent up to now is 74.7 secs Computing kpt #: 256 total cpu time spent up to now is 75.0 secs Computing kpt #: 257 total cpu time spent up to now is 75.2 secs Computing kpt #: 258 total cpu time spent up to now is 75.4 secs Computing kpt #: 259 total cpu time spent up to now is 75.6 secs Computing kpt #: 260 total cpu time spent up to now is 75.9 secs Computing kpt #: 261 total cpu time spent up to now is 76.1 secs Computing kpt #: 262 total cpu time spent up to now is 76.3 secs Computing kpt #: 263 total cpu time spent up to now is 76.5 secs 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total cpu time spent up to now is 81.3 secs Computing kpt #: 280 total cpu time spent up to now is 81.6 secs Computing kpt #: 281 total cpu time spent up to now is 81.9 secs Computing kpt #: 282 total cpu time spent up to now is 82.2 secs Computing kpt #: 283 total cpu time spent up to now is 82.5 secs Computing kpt #: 284 total cpu time spent up to now is 82.7 secs Computing kpt #: 285 total cpu time spent up to now is 83.0 secs Computing kpt #: 286 total cpu time spent up to now is 83.3 secs Computing kpt #: 287 total cpu time spent up to now is 83.6 secs Computing kpt #: 288 total cpu time spent up to now is 83.9 secs Computing kpt #: 289 total cpu time spent up to now is 84.2 secs Computing kpt #: 290 total cpu time spent up to now is 84.5 secs Computing kpt #: 291 total cpu time spent up to now is 84.8 secs Computing kpt #: 292 total cpu time spent up to now is 85.1 secs Computing kpt #: 293 total cpu time spent up to now is 85.4 secs Computing kpt #: 294 total cpu time spent up to now is 85.7 secs Computing kpt #: 295 total cpu time spent up to now is 86.0 secs Computing kpt #: 296 total cpu time spent up to now is 86.3 secs Computing kpt #: 297 total cpu time spent up to now is 86.6 secs Computing kpt #: 298 total cpu time spent up to now is 87.0 secs Computing kpt #: 299 total cpu time spent up to now is 87.3 secs Computing kpt #: 300 total cpu time spent up to now is 87.7 secs Computing kpt #: 301 total cpu time spent up to now is 88.3 secs Computing kpt #: 302 total cpu time spent up to now is 88.9 secs Computing kpt #: 303 total cpu time spent up to now is 89.3 secs Computing kpt #: 304 total cpu time spent up to now is 89.7 secs Computing kpt #: 305 total cpu time spent up to now is 90.0 secs Computing kpt #: 306 total cpu time spent up to now is 90.4 secs Computing kpt #: 307 total cpu time spent up to now is 90.7 secs Computing kpt #: 308 total cpu time spent up to now is 91.1 secs Computing kpt #: 309 total cpu time spent up to now is 91.4 secs 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total cpu time spent up to now is 96.9 secs Computing kpt #: 326 total cpu time spent up to now is 97.2 secs Computing kpt #: 327 total cpu time spent up to now is 97.6 secs Computing kpt #: 328 total cpu time spent up to now is 97.9 secs Computing kpt #: 329 total cpu time spent up to now is 98.3 secs Computing kpt #: 330 total cpu time spent up to now is 98.7 secs Computing kpt #: 331 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 99.4 secs Computing kpt #: 332 total cpu time spent up to now is 99.7 secs Computing kpt #: 333 total cpu time spent up to now is 100.1 secs Computing kpt #: 334 total cpu time spent up to now is 100.4 secs Computing kpt #: 335 total cpu time spent up to now is 100.8 secs Computing kpt #: 336 total cpu time spent up to now is 101.1 secs Computing kpt #: 337 total cpu time spent up to now is 101.5 secs Computing kpt #: 338 total cpu time spent up to now is 101.8 secs Computing kpt #: 339 total cpu time spent up to now is 102.1 secs 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kpt #: 355 total cpu time spent up to now is 107.1 secs Computing kpt #: 356 total cpu time spent up to now is 107.4 secs Computing kpt #: 357 total cpu time spent up to now is 107.7 secs Computing kpt #: 358 total cpu time spent up to now is 108.0 secs Computing kpt #: 359 total cpu time spent up to now is 108.3 secs Computing kpt #: 360 total cpu time spent up to now is 108.6 secs Computing kpt #: 361 total cpu time spent up to now is 108.8 secs Computing kpt #: 362 total cpu time spent up to now is 109.2 secs Computing kpt #: 363 total cpu time spent up to now is 109.4 secs Computing kpt #: 364 total cpu time spent up to now is 109.7 secs Computing kpt #: 365 total cpu time spent up to now is 110.0 secs Computing kpt #: 366 total cpu time spent up to now is 110.4 secs Computing kpt #: 367 total cpu time spent up to now is 110.7 secs Computing kpt #: 368 total cpu time spent up to now is 111.0 secs Computing kpt #: 369 total cpu time spent up to now is 111.3 secs Computing kpt #: 370 total cpu time spent up to now is 111.7 secs Computing kpt #: 371 total cpu time spent up to now is 112.0 secs Computing kpt #: 372 total cpu time spent up to now is 112.3 secs Computing kpt #: 373 total cpu time spent up to now is 112.5 secs Computing kpt #: 374 total cpu time spent up to now is 112.8 secs Computing kpt #: 375 total cpu time spent up to now is 113.0 secs Computing kpt #: 376 total cpu time spent up to now is 113.3 secs Computing kpt #: 377 total cpu time spent up to now is 113.5 secs Computing kpt #: 378 total cpu time spent up to now is 113.7 secs Computing kpt #: 379 total cpu time spent up to now is 114.0 secs Computing kpt #: 380 total cpu time spent up to now is 114.2 secs Computing kpt #: 381 total cpu time spent up to now is 114.4 secs Computing kpt #: 382 total cpu time spent up to now is 114.6 secs Computing kpt #: 383 total cpu time spent up to now is 114.8 secs Computing kpt #: 384 total cpu time spent up to now is 115.0 secs Computing kpt #: 385 total cpu time spent up to now is 115.2 secs Computing kpt #: 386 total cpu time spent up to now is 115.4 secs Computing kpt #: 387 total cpu time spent up to now is 115.6 secs Computing kpt #: 388 total cpu time spent up to now is 115.8 secs Computing kpt #: 389 total cpu time spent up to now is 116.0 secs Computing kpt #: 390 total cpu time spent up to now is 116.2 secs Computing kpt #: 391 total cpu time spent up to now is 116.4 secs Computing kpt #: 392 total cpu time spent up to now is 116.6 secs Computing kpt #: 393 total cpu time spent up to now is 116.8 secs Computing kpt #: 394 total cpu time spent up to now is 117.0 secs Computing kpt #: 395 total cpu time spent up to now is 117.3 secs Computing kpt #: 396 total cpu time spent up to now is 117.5 secs Computing kpt #: 397 total cpu time spent up to now is 117.8 secs Computing kpt #: 398 total cpu time spent up to now is 118.1 secs Computing kpt #: 399 total cpu time spent up to now is 118.3 secs Computing kpt #: 400 total cpu time spent up to now is 118.6 secs Computing kpt #: 401 total cpu time spent up to now is 118.8 secs Computing kpt #: 402 total cpu time spent up to now is 119.1 secs Computing kpt #: 403 total cpu time spent up to now is 119.4 secs Computing kpt #: 404 total cpu time spent up to now is 119.6 secs Computing kpt #: 405 total cpu time spent up to now is 119.9 secs Computing kpt #: 406 total cpu time spent up to now is 120.1 secs Computing kpt #: 407 total cpu time spent up to now is 120.5 secs Computing kpt #: 408 total cpu time spent up to now is 120.8 secs Computing kpt #: 409 total cpu time spent up to now is 121.1 secs Computing kpt #: 410 total cpu time spent up to now is 121.4 secs Computing kpt #: 411 total cpu time spent up to now is 121.8 secs Computing kpt #: 412 total cpu time spent up to now is 122.1 secs Computing kpt #: 413 total cpu time spent up to now is 122.4 secs Computing kpt #: 414 total cpu time spent up to now is 122.7 secs Computing kpt #: 415 total cpu time spent up to now is 123.0 secs Computing kpt #: 416 total cpu time spent up to now is 123.3 secs Computing kpt #: 417 total cpu time spent up to now is 123.6 secs Computing kpt #: 418 total cpu time spent up to now is 123.9 secs Computing kpt #: 419 total cpu time spent up to now is 124.2 secs Computing kpt #: 420 total cpu time spent up to now is 124.5 secs Computing kpt #: 421 total cpu time spent up to now is 124.8 secs Computing kpt #: 422 total cpu time spent up to now is 125.2 secs Computing kpt #: 423 total cpu time spent up to now is 125.5 secs Computing kpt #: 424 total cpu time spent up to now is 125.9 secs Computing kpt #: 425 total cpu time spent up to now is 126.2 secs Computing kpt #: 426 total cpu time spent up to now is 126.5 secs Computing kpt #: 427 total cpu time spent up to now is 126.9 secs Computing kpt #: 428 total cpu time spent up to now is 127.2 secs Computing kpt #: 429 total cpu time spent up to now is 127.5 secs Computing kpt #: 430 total cpu time spent up to now is 127.8 secs Computing kpt #: 431 total cpu time spent up to now is 128.1 secs Computing kpt #: 432 total cpu time spent up to now is 128.4 secs Computing kpt #: 433 total cpu time spent up to now is 128.7 secs Computing kpt #: 434 total cpu time spent up to now is 129.1 secs Computing kpt #: 435 total cpu time spent up to now is 129.4 secs Computing kpt #: 436 total cpu time spent up to now is 129.8 secs Computing kpt #: 437 total cpu time spent up to now is 130.3 secs Computing kpt #: 438 total cpu time spent up to now is 130.8 secs Computing kpt #: 439 total cpu time spent up to now is 131.0 secs Computing kpt #: 440 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 132.0 secs ethr = 5.56E-08, avg # of iterations = 36.8 total cpu time spent up to now is 132.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3057 PWs) bands (ev): -4.6718 -4.6718 -0.9625 -0.9625 5.4790 5.4790 14.0648 14.0648 15.0066 15.0066 15.2885 15.2885 17.0290 17.0290 17.2595 17.2595 22.2113 22.2113 24.9388 24.9388 25.4306 25.4306 25.5198 25.5198 27.1348 27.1348 k = 0.0082 0.0047-0.0000 ( 3063 PWs) bands (ev): -4.6705 -4.6705 -0.9615 -0.9615 5.4803 5.4803 14.0587 14.0587 14.9960 14.9960 15.2892 15.2892 17.0246 17.0246 17.2575 17.2575 22.2193 22.2193 24.9163 24.9163 25.4411 25.4411 25.5312 25.5312 27.1389 27.1389 k = 0.0164 0.0095-0.0000 ( 3068 PWs) bands (ev): -4.6666 -4.6666 -0.9585 -0.9585 5.4843 5.4843 14.0404 14.0404 14.9653 14.9653 15.2902 15.2902 17.0114 17.0114 17.2518 17.2518 22.2432 22.2432 24.8564 24.8564 25.4616 25.4616 25.5693 25.5693 27.1514 27.1514 k = 0.0246 0.0142-0.0000 ( 3074 PWs) bands (ev): -4.6601 -4.6601 -0.9534 -0.9534 5.4910 5.4910 14.0097 14.0097 14.9172 14.9172 15.2897 15.2897 16.9890 16.9890 17.2427 17.2427 22.2822 22.2822 24.7724 24.7724 25.4812 25.4812 25.6329 25.6329 27.1725 27.1725 k = 0.0328 0.0189-0.0000 ( 3072 PWs) bands (ev): -4.6511 -4.6511 -0.9464 -0.9464 5.5003 5.5003 13.9664 13.9664 14.8546 14.8546 15.2859 15.2859 16.9574 16.9574 17.2309 17.2309 22.3348 22.3348 24.6741 24.6741 25.5010 25.5010 25.7126 25.7126 27.2026 27.2026 k = 0.0410 0.0237-0.0000 ( 3076 PWs) bands (ev): -4.6394 -4.6394 -0.9374 -0.9374 5.5123 5.5123 13.9100 13.9100 14.7802 14.7802 15.2774 15.2774 16.9164 16.9164 17.2168 17.2168 22.3989 22.3989 24.5677 24.5677 25.5236 25.5236 25.8012 25.8012 27.1777 27.1778 k = 0.0492 0.0284-0.0000 ( 3080 PWs) bands (ev): -4.6252 -4.6252 -0.9264 -0.9264 5.5269 5.5269 13.8403 13.8403 14.6968 14.6968 15.2633 15.2633 16.8665 16.8665 17.2008 17.2008 22.4718 22.4718 24.4583 24.4583 25.5506 25.5506 25.8949 25.8949 27.1024 27.1024 k = 0.0574 0.0331-0.0000 ( 3080 PWs) bands (ev): -4.6084 -4.6084 -0.9134 -0.9134 5.5441 5.5441 13.7567 13.7567 14.6066 14.6066 15.2431 15.2431 16.8083 16.8083 17.1829 17.1829 22.5495 22.5495 24.3504 24.3504 25.5827 25.5827 25.9912 25.9912 27.0135 27.0135 k = 0.0656 0.0379-0.0000 ( 3088 PWs) bands (ev): -4.5890 -4.5890 -0.8985 -0.8985 5.5640 5.5640 13.6589 13.6589 14.5121 14.5121 15.2161 15.2161 16.7428 16.7428 17.1632 17.1632 22.6267 22.6267 24.2498 24.2498 25.6204 25.6204 26.0875 26.0875 26.8885 26.8885 k = 0.0738 0.0426-0.0000 ( 3098 PWs) bands (ev): -4.5671 -4.5671 -0.8816 -0.8816 5.5866 5.5866 13.5467 13.5467 14.4150 14.4150 15.1819 15.1819 16.6712 16.6712 17.1413 17.1413 22.6962 22.6962 24.1636 24.1636 25.6640 25.6640 26.1814 26.1814 26.7263 26.7263 k = 0.0820 0.0473-0.0000 ( 3100 PWs) bands (ev): -4.5426 -4.5426 -0.8629 -0.8629 5.6117 5.6117 13.4205 13.4205 14.3169 14.3169 15.1399 15.1399 16.5947 16.5947 17.1173 17.1173 22.7489 22.7489 24.1006 24.1006 25.7141 25.7141 26.2692 26.2692 26.5589 26.5589 k = 0.0902 0.0521-0.0000 ( 3102 PWs) bands (ev): -4.5155 -4.5155 -0.8423 -0.8423 5.6395 5.6395 13.2809 13.2809 14.2187 14.2187 15.0896 15.0896 16.5148 16.5148 17.0908 17.0908 22.7745 22.7745 24.0708 24.0708 25.7705 25.7705 26.3199 26.3199 26.4230 26.4230 k = 0.0984 0.0568-0.0000 ( 3100 PWs) bands (ev): -4.4860 -4.4860 -0.8199 -0.8199 5.6698 5.6698 13.1291 13.1291 14.1209 14.1209 15.0307 15.0307 16.4326 16.4326 17.0617 17.0617 22.7657 22.7657 24.0807 24.0807 25.8338 25.8338 26.1942 26.1942 26.4567 26.4567 k = 0.1066 0.0615-0.0000 ( 3098 PWs) bands (ev): -4.4539 -4.4539 -0.7956 -0.7956 5.7028 5.7028 12.9664 12.9664 14.0235 14.0235 14.9628 14.9628 16.3494 16.3494 17.0299 17.0299 22.7215 22.7215 24.1305 24.1305 25.9037 25.9037 26.0285 26.0285 26.4878 26.4879 k = 0.1148 0.0663-0.0000 ( 3102 PWs) bands (ev): -4.4193 -4.4193 -0.7697 -0.7697 5.7383 5.7383 12.7942 12.7942 13.9262 13.9262 14.8860 14.8860 16.2661 16.2661 16.9953 16.9953 22.6473 22.6473 24.2135 24.2135 25.8608 25.8608 25.9806 25.9806 26.4182 26.4182 k = 0.1230 0.0710-0.0000 ( 3102 PWs) bands (ev): -4.3822 -4.3822 -0.7420 -0.7420 5.7763 5.7763 12.6139 12.6139 13.8287 13.8287 14.8002 14.8002 16.1836 16.1836 16.9577 16.9577 22.5511 22.5511 24.3204 24.3204 25.6950 25.6950 26.0629 26.0629 26.3437 26.3437 k = 0.1311 0.0757-0.0000 ( 3106 PWs) bands (ev): -4.3426 -4.3426 -0.7127 -0.7127 5.8169 5.8169 12.4270 12.4270 13.7306 13.7306 14.7060 14.7060 16.1022 16.1022 16.9172 16.9172 22.4399 22.4399 24.4415 24.4415 25.5317 25.5317 26.1471 26.1471 26.2802 26.2802 k = 0.1393 0.0805-0.0000 ( 3110 PWs) bands (ev): -4.3006 -4.3006 -0.6817 -0.6817 5.8600 5.8600 12.2346 12.2346 13.6313 13.6313 14.6040 14.6040 16.0223 16.0223 16.8737 16.8737 22.3192 22.3192 24.5681 24.5681 25.3717 25.3717 26.1844 26.1844 26.2800 26.2800 k = 0.1475 0.0852-0.0000 ( 3110 PWs) bands (ev): -4.2561 -4.2561 -0.6493 -0.6493 5.9055 5.9055 12.0380 12.0380 13.5305 13.5305 14.4953 14.4953 15.9438 15.9438 16.8272 16.8272 22.1930 22.1930 24.6913 24.6913 25.2164 25.2164 26.1505 26.1505 26.3712 26.3712 k = 0.1557 0.0899-0.0000 ( 3110 PWs) bands (ev): -4.2092 -4.2092 -0.6153 -0.6153 5.9535 5.9535 11.8380 11.8380 13.4275 13.4275 14.3810 14.3810 15.8666 15.8666 16.7779 16.7779 22.0637 22.0637 24.7984 24.7984 25.0704 25.0704 26.1248 26.1248 26.4792 26.4792 k = 0.1639 0.0946-0.0000 ( 3102 PWs) bands (ev): -4.1599 -4.1599 -0.5800 -0.5800 6.0040 6.0040 11.6356 11.6356 13.3219 13.3219 14.2624 14.2624 15.7903 15.7903 16.7257 16.7257 21.9332 21.9332 24.8401 24.8401 24.9744 24.9744 26.1228 26.1228 26.5856 26.5856 k = 0.1721 0.0994-0.0000 ( 3098 PWs) bands (ev): -4.1082 -4.1082 -0.5434 -0.5434 6.0568 6.0568 11.4316 11.4316 13.2129 13.2129 14.1410 14.1410 15.7146 15.7146 16.6709 16.6709 21.8026 21.8026 24.7364 24.7364 25.0004 25.0004 26.1512 26.1512 26.5531 26.5531 k = 0.1803 0.1041-0.0000 ( 3100 PWs) bands (ev): -4.0542 -4.0542 -0.5056 -0.5056 6.1120 6.1120 11.2266 11.2266 13.1001 13.1001 14.0183 14.0183 15.6389 15.6389 16.6135 16.6135 21.6728 21.6728 24.6006 24.6006 25.0308 25.0308 26.2102 26.2102 26.4794 26.4794 k = 0.1885 0.1088-0.0000 ( 3100 PWs) bands (ev): -3.9978 -3.9978 -0.4666 -0.4666 6.1695 6.1695 11.0213 11.0213 12.9828 12.9828 13.8957 13.8957 15.5628 15.5628 16.5538 16.5538 21.5447 21.5447 24.4645 24.4645 25.0364 25.0364 26.2811 26.2811 26.4238 26.4238 k = 0.1967 0.1136-0.0000 ( 3092 PWs) bands (ev): -3.9392 -3.9392 -0.4267 -0.4267 6.2292 6.2292 10.8163 10.8163 12.8605 12.8605 13.7747 13.7747 15.4858 15.4858 16.4921 16.4921 21.4186 21.4186 24.3314 24.3314 25.0197 25.0197 26.2781 26.2781 26.4661 26.4661 k = 0.2049 0.1183-0.0000 ( 3098 PWs) bands (ev): -3.8783 -3.8783 -0.3859 -0.3859 6.2912 6.2912 10.6121 10.6121 12.7328 12.7328 13.6565 13.6565 15.4076 15.4076 16.4286 16.4286 21.2948 21.2948 24.2024 24.2024 24.9866 24.9866 26.2146 26.2146 26.5834 26.5834 k = 0.2131 0.1230-0.0000 ( 3102 PWs) bands (ev): -3.8152 -3.8152 -0.3443 -0.3443 6.3552 6.3552 10.4092 10.4092 12.5995 12.5995 13.5419 13.5419 15.3278 15.3278 16.3636 16.3636 21.1737 21.1737 24.0777 24.0777 24.9426 24.9426 26.1431 26.1431 26.7154 26.7154 k = 0.2213 0.1278-0.0000 ( 3108 PWs) bands (ev): -3.7499 -3.7499 -0.3021 -0.3021 6.4214 6.4214 10.2082 10.2082 12.4606 12.4606 13.4317 13.4317 15.2459 15.2459 16.2974 16.2974 21.0555 21.0555 23.9576 23.9576 24.8917 24.8917 26.0711 26.0711 26.8480 26.8480 k = 0.2295 0.1325-0.0000 ( 3112 PWs) bands (ev): -3.6825 -3.6825 -0.2594 -0.2594 6.4895 6.4895 10.0095 10.0095 12.3163 12.3163 13.3263 13.3263 15.1617 15.1617 16.2305 16.2305 20.9402 20.9402 23.8421 23.8421 24.8364 24.8364 26.0000 26.0000 26.9749 26.9749 k = 0.2377 0.1372-0.0000 ( 3116 PWs) bands (ev): -3.6130 -3.6130 -0.2164 -0.2164 6.5594 6.5594 9.8136 9.8136 12.1671 12.1671 13.2258 13.2258 15.0749 15.0749 16.1631 16.1631 20.8283 20.8283 23.7314 23.7314 24.7788 24.7788 25.9305 25.9305 27.0890 27.0890 k = 0.2459 0.1420-0.0000 ( 3112 PWs) bands (ev): -3.5414 -3.5414 -0.1733 -0.1733 6.6310 6.6310 9.6210 9.6210 12.0136 12.0136 13.1301 13.1301 14.9853 14.9853 16.0957 16.0957 20.7196 20.7196 23.6254 23.6254 24.7200 24.7200 25.8626 25.8626 27.0983 27.0983 k = 0.2541 0.1467-0.0000 ( 3108 PWs) bands (ev): -3.4679 -3.4679 -0.1303 -0.1303 6.7042 6.7042 9.4321 9.4321 11.8565 11.8565 13.0391 13.0391 14.8926 14.8926 16.0286 16.0286 20.6142 20.6142 23.5240 23.5240 24.6608 24.6608 25.7967 25.7967 27.0820 27.0820 k = 0.2623 0.1514-0.0000 ( 3108 PWs) bands (ev): -3.3925 -3.3925 -0.0875 -0.0875 6.7787 6.7787 9.2475 9.2475 11.6964 11.6964 12.9526 12.9526 14.7967 14.7967 15.9622 15.9622 20.5123 20.5123 23.4272 23.4272 24.6019 24.6019 25.7326 25.7326 27.0705 27.0705 k = 0.2705 0.1562-0.0000 ( 3104 PWs) bands (ev): -3.3152 -3.3152 -0.0452 -0.0452 6.8542 6.8542 9.0678 9.0678 11.5342 11.5342 12.8703 12.8703 14.6976 14.6976 15.8967 15.8967 20.4138 20.4138 23.3350 23.3350 24.5437 24.5437 25.6706 25.6706 27.0647 27.0647 k = 0.2787 0.1609-0.0000 ( 3100 PWs) bands (ev): -3.2362 -3.2362 -0.0037 -0.0037 6.9302 6.9302 8.8937 8.8937 11.3706 11.3706 12.7919 12.7919 14.5953 14.5953 15.8325 15.8325 20.3188 20.3188 23.2473 23.2473 24.4867 24.4867 25.6105 25.6105 27.0646 27.0646 k = 0.2869 0.1656-0.0000 ( 3104 PWs) bands (ev): -3.1555 -3.1555 0.0368 0.0368 7.0063 7.0063 8.7261 8.7261 11.2061 11.2061 12.7172 12.7172 14.4898 14.4898 15.7699 15.7699 20.2274 20.2274 23.1639 23.1639 24.4309 24.4309 25.5524 25.5524 27.0702 27.0702 k = 0.2951 0.1704-0.0000 ( 3114 PWs) bands (ev): -3.0732 -3.0732 0.0761 0.0761 7.0816 7.0816 8.5661 8.5661 11.0414 11.0414 12.6459 12.6459 14.3812 14.3812 15.7090 15.7090 20.1394 20.1394 23.0847 23.0847 24.3766 24.3766 25.4964 25.4964 27.0814 27.0814 k = 0.3033 0.1751-0.0000 ( 3110 PWs) bands (ev): -2.9894 -2.9894 0.1138 0.1138 7.1545 7.1545 8.4153 8.4153 10.8770 10.8770 12.5781 12.5781 14.2696 14.2696 15.6500 15.6500 20.0550 20.0550 23.0097 23.0097 24.3239 24.3239 25.4426 25.4426 27.0984 27.0984 k = 0.3115 0.1798-0.0000 ( 3110 PWs) bands (ev): -2.9042 -2.9042 0.1497 0.1497 7.2228 7.2228 8.2764 8.2764 10.7137 10.7137 12.5134 12.5134 14.1554 14.1554 15.5930 15.5930 19.9741 19.9741 22.9387 22.9387 24.2731 24.2731 25.3908 25.3908 27.1209 27.1209 k = 0.3197 0.1846-0.0000 ( 3114 PWs) bands (ev): -2.8178 -2.8178 0.1834 0.1834 7.2826 7.2826 8.1534 8.1534 10.5518 10.5518 12.4518 12.4518 14.0387 14.0387 15.5383 15.5383 19.8968 19.8968 22.8717 22.8717 24.2240 24.2240 25.3411 25.3411 27.1489 27.1489 k = 0.3279 0.1893-0.0000 ( 3114 PWs) bands (ev): -2.7302 -2.7302 0.2146 0.2146 7.3269 7.3269 8.0534 8.0534 10.3919 10.3919 12.3932 12.3932 13.9199 13.9199 15.4858 15.4858 19.8229 19.8229 22.8084 22.8084 24.1769 24.1769 25.2936 25.2936 27.1822 27.1822 k = 0.3361 0.1940-0.0000 ( 3114 PWs) bands (ev): -2.6417 -2.6417 0.2431 0.2431 7.3460 7.3460 7.9863 7.9863 10.2347 10.2347 12.3375 12.3375 13.7993 13.7993 15.4356 15.4356 19.7526 19.7526 22.7488 22.7488 24.1318 24.1318 25.2483 25.2483 27.2209 27.2209 k = 0.3443 0.1988-0.0000 ( 3118 PWs) bands (ev): -2.5524 -2.5524 0.2685 0.2685 7.3313 7.3313 7.9606 7.9606 10.0807 10.0807 12.2847 12.2847 13.6773 13.6773 15.3877 15.3877 19.6858 19.6858 22.6928 22.6928 24.0887 24.0887 25.2051 25.2051 27.2649 27.2649 k = 0.3525 0.2035-0.0000 ( 3122 PWs) bands (ev): -2.4624 -2.4624 0.2905 0.2905 7.2846 7.2846 7.9742 7.9742 9.9306 9.9306 12.2347 12.2347 13.5542 13.5542 15.3423 15.3423 19.6226 19.6226 22.6403 22.6403 24.0477 24.0477 25.1640 25.1640 27.3139 27.3139 k = 0.3607 0.2082-0.0000 ( 3122 PWs) bands (ev): -2.3721 -2.3721 0.3089 0.3089 7.2175 7.2175 8.0156 8.0156 9.7852 9.7852 12.1875 12.1875 13.4306 13.4306 15.2993 15.2993 19.5628 19.5628 22.5912 22.5912 24.0088 24.0088 25.1252 25.1252 27.3677 27.3677 k = 0.3689 0.2130-0.0000 ( 3118 PWs) bands (ev): -2.2817 -2.2817 0.3234 0.3234 7.1412 7.1412 8.0727 8.0727 9.6457 9.6457 12.1431 12.1431 13.3068 13.3068 15.2586 15.2586 19.5065 19.5065 22.5453 22.5453 23.9721 23.9721 25.0885 25.0885 27.4264 27.4264 k = 0.3770 0.2177-0.0000 ( 3118 PWs) bands (ev): -2.1914 -2.1914 0.3338 0.3338 7.0632 7.0632 8.1369 8.1369 9.5133 9.5133 12.1015 12.1015 13.1834 13.1834 15.2205 15.2205 19.4537 19.4537 22.5027 22.5027 23.9375 23.9375 25.0540 25.0540 27.4897 27.4897 k = 0.3852 0.2224-0.0000 ( 3114 PWs) bands (ev): -2.1016 -2.1016 0.3399 0.3399 6.9879 6.9879 8.2024 8.2024 9.3901 9.3901 12.0627 12.0627 13.0608 13.0608 15.1847 15.1847 19.4043 19.4043 22.4631 22.4631 23.9051 23.9051 25.0217 25.0217 27.5573 27.5573 k = 0.3934 0.2272-0.0000 ( 3114 PWs) bands (ev): -2.0126 -2.0126 0.3417 0.3417 6.9176 6.9176 8.2640 8.2640 9.2788 9.2788 12.0267 12.0267 12.9398 12.9398 15.1514 15.1514 19.3584 19.3584 22.4265 22.4265 23.8748 23.8748 24.9916 24.9917 27.6289 27.6289 k = 0.4016 0.2319-0.0000 ( 3114 PWs) bands (ev): -1.9249 -1.9249 0.3393 0.3393 6.8537 6.8537 8.3162 8.3162 9.1838 9.1838 11.9935 11.9935 12.8208 12.8208 15.1206 15.1206 19.3160 19.3160 22.3929 22.3929 23.8467 23.8467 24.9638 24.9638 27.7043 27.7043 k = 0.4098 0.2366-0.0000 ( 3114 PWs) bands (ev): -1.8389 -1.8389 0.3328 0.3328 6.7968 6.7968 8.3525 8.3525 9.1109 9.1109 11.9632 11.9632 12.7046 12.7046 15.0922 15.0922 19.2770 19.2770 22.3622 22.3622 23.8209 23.8209 24.9381 24.9381 27.7831 27.7831 k = 0.4180 0.2414-0.0000 ( 3122 PWs) bands (ev): -1.7552 -1.7552 0.3223 0.3223 6.7472 6.7472 8.3660 8.3660 9.0662 9.0662 11.9357 11.9357 12.5920 12.5920 15.0662 15.0662 19.2414 19.2414 22.3343 22.3343 23.7973 23.7973 24.9147 24.9147 27.8648 27.8648 k = 0.4262 0.2461-0.0000 ( 3122 PWs) bands (ev): -1.6746 -1.6746 0.3084 0.3084 6.7050 6.7050 8.3538 8.3538 9.0524 9.0524 11.9112 11.9112 12.4838 12.4838 15.0427 15.0427 19.2092 19.2092 22.3093 22.3093 23.7759 23.7759 24.8935 24.8935 27.9488 27.9488 k = 0.4344 0.2508-0.0000 ( 3118 PWs) bands (ev): -1.5977 -1.5977 0.2916 0.2916 6.6699 6.6699 8.3195 8.3195 9.0654 9.0654 11.8897 11.8897 12.3810 12.3810 15.0217 15.0217 19.1805 19.1805 22.2869 22.2869 23.7567 23.7567 24.8745 24.8745 28.0345 28.0345 k = 0.4426 0.2555-0.0000 ( 3106 PWs) bands (ev): -1.5254 -1.5254 0.2727 0.2727 6.6416 6.6416 8.2715 8.2715 9.0965 9.0965 11.8714 11.8714 12.2845 12.2845 15.0032 15.0032 19.1551 19.1551 22.2674 22.2674 23.7398 23.7398 24.8577 24.8577 28.1209 28.1209 k = 0.4508 0.2603-0.0000 ( 3102 PWs) bands (ev): -1.4589 -1.4589 0.2525 0.2525 6.6193 6.6193 8.2179 8.2179 9.1370 9.1370 11.8565 11.8565 12.1955 12.1955 14.9871 14.9871 19.1332 19.1332 22.2505 22.2505 23.7252 23.7252 24.8432 24.8432 28.2061 28.2061 k = 0.4590 0.2650-0.0000 ( 3100 PWs) bands (ev): -1.3993 -1.3993 0.2321 0.2321 6.6025 6.6025 8.1651 8.1651 9.1801 9.1801 11.8452 11.8452 12.1152 12.1152 14.9735 14.9735 19.1146 19.1146 22.2362 22.2362 23.7127 23.7127 24.8309 24.8309 28.2885 28.2885 k = 0.4672 0.2697-0.0000 ( 3102 PWs) bands (ev): -1.3479 -1.3479 0.2128 0.2128 6.5903 6.5903 8.1174 8.1174 9.2210 9.2210 11.8381 11.8381 12.0445 12.0445 14.9623 14.9623 19.0994 19.0994 22.2245 22.2245 23.7026 23.7026 24.8208 24.8208 28.3654 28.3654 k = 0.4754 0.2745-0.0000 ( 3102 PWs) bands (ev): -1.3059 -1.3059 0.1960 0.1960 6.5819 6.5819 8.0776 8.0776 9.2563 9.2563 11.8356 11.8356 11.9845 11.9845 14.9537 14.9537 19.0876 19.0876 22.2155 22.2155 23.6947 23.6947 24.8130 24.8130 28.4332 28.4332 k = 0.4836 0.2792-0.0000 ( 3100 PWs) bands (ev): -1.2749 -1.2749 0.1828 0.1828 6.5766 6.5766 8.0478 8.0478 9.2833 9.2833 11.8385 11.8385 11.9357 11.9357 14.9475 14.9475 19.0792 19.0792 22.2090 22.2090 23.6890 23.6890 24.8074 24.8074 28.4875 28.4875 k = 0.4918 0.2839-0.0000 ( 3106 PWs) bands (ev): -1.2557 -1.2557 0.1743 0.1743 6.5737 6.5737 8.0294 8.0294 9.3003 9.3003 11.8474 11.8474 11.8988 11.8988 14.9437 14.9437 19.0741 19.0741 22.2051 22.2051 23.6856 23.6856 24.8040 24.8040 28.5229 28.5229 k = 0.5000 0.2887-0.0000 ( 3106 PWs) bands (ev): -1.2492 -1.2492 0.1714 0.1714 6.5727 6.5727 8.0232 8.0232 9.3061 9.3061 11.8569 11.8569 11.8798 11.8798 14.9425 14.9425 19.0724 19.0724 22.2038 22.2038 23.6845 23.6845 24.8029 24.8029 28.5353 28.5353 k = 0.5000 0.2887-0.0000 ( 3106 PWs) bands (ev): -1.2492 -1.2492 0.1714 0.1714 6.5727 6.5727 8.0232 8.0232 9.3061 9.3061 11.8569 11.8569 11.8798 11.8798 14.9425 14.9425 19.0724 19.0724 22.2038 22.2038 23.6845 23.6845 24.8029 24.8029 28.5353 28.5353 k = 0.4952 0.2969-0.0000 ( 3102 PWs) bands (ev): -1.2481 -1.2481 0.1717 0.1717 6.5738 6.5738 8.0243 8.0243 9.3074 9.3074 11.8477 11.8477 11.8795 11.8795 14.9335 14.9335 19.0857 19.0857 22.1876 22.1876 23.6964 23.6964 24.8182 24.8182 28.5411 28.5411 k = 0.4905 0.3052-0.0000 ( 3110 PWs) bands (ev): -1.2449 -1.2449 0.1725 0.1725 6.5770 6.5770 8.0276 8.0276 9.3112 9.3112 11.8203 11.8203 11.8783 11.8783 14.9065 14.9065 19.1253 19.1253 22.1402 22.1402 23.7319 23.7319 24.8629 24.8629 28.5583 28.5583 k = 0.4857 0.3134-0.0000 ( 3110 PWs) bands (ev): -1.2396 -1.2396 0.1739 0.1739 6.5824 6.5824 8.0332 8.0332 9.3176 9.3176 11.7757 11.7757 11.8761 11.8761 14.8621 14.8621 19.1906 19.1906 22.0651 22.0651 23.7904 23.7904 24.9334 24.9334 28.5874 28.5874 k = 0.4810 0.3217-0.0000 ( 3110 PWs) bands (ev): -1.2320 -1.2320 0.1757 0.1757 6.5898 6.5898 8.0409 8.0409 9.3265 9.3265 11.7148 11.7148 11.8728 11.8728 14.8010 14.8010 19.2805 19.2805 21.9668 21.9668 23.8709 23.8709 25.0253 25.0253 28.6283 28.6283 k = 0.4762 0.3299-0.0000 ( 3110 PWs) bands (ev): -1.2224 -1.2224 0.1781 0.1781 6.5994 6.5994 8.0507 8.0507 9.3379 9.3379 11.6392 11.6392 11.8684 11.8684 14.7244 14.7244 19.3937 19.3937 21.8502 21.8502 23.9724 23.9724 25.1335 25.1336 28.6814 28.6814 k = 0.4714 0.3382-0.0000 ( 3110 PWs) bands (ev): -1.2106 -1.2106 0.1808 0.1808 6.6109 6.6109 8.0627 8.0627 9.3517 9.3517 11.5504 11.5504 11.8628 11.8628 14.6332 14.6332 19.5287 19.5287 21.7198 21.7198 24.0935 24.0935 25.2537 25.2537 28.7464 28.7464 k = 0.4667 0.3464-0.0000 ( 3106 PWs) bands (ev): -1.1968 -1.1968 0.1839 0.1839 6.6245 6.6245 8.0768 8.0768 9.3680 9.3680 11.4503 11.4503 11.8560 11.8560 14.5290 14.5290 19.6838 19.6838 21.5792 21.5792 24.2329 24.2329 25.3819 25.3819 28.8243 28.8243 k = 0.4619 0.3547-0.0000 ( 3110 PWs) bands (ev): -1.1808 -1.1808 0.1874 0.1874 6.6400 6.6400 8.0928 8.0928 9.3866 9.3866 11.3406 11.3406 11.8477 11.8477 14.4132 14.4132 19.8573 19.8573 21.4315 21.4315 24.3890 24.3890 25.5150 25.5150 28.9146 28.9146 k = 0.4571 0.3629-0.0000 ( 3100 PWs) bands (ev): -1.1628 -1.1628 0.1910 0.1910 6.6574 6.6574 8.1107 8.1107 9.4075 9.4075 11.2233 11.2233 11.8378 11.8378 14.2871 14.2871 20.0476 20.0476 21.2793 21.2793 24.5602 24.5602 25.6506 25.6506 29.0183 29.0183 k = 0.4524 0.3712-0.0000 ( 3098 PWs) bands (ev): -1.1428 -1.1428 0.1948 0.1948 6.6766 6.6766 8.1305 8.1305 9.4305 9.4305 11.1002 11.1002 11.8261 11.8261 14.1522 14.1522 20.2531 20.2531 21.1244 21.1244 24.7449 24.7449 25.7868 25.7868 29.1343 29.1343 k = 0.4476 0.3794-0.0000 ( 3094 PWs) bands (ev): -1.1207 -1.1207 0.1986 0.1986 6.6975 6.6975 8.1519 8.1519 9.4555 9.4555 10.9733 10.9733 11.8123 11.8123 14.0099 14.0099 20.4724 20.4724 20.9685 20.9685 24.9414 24.9414 25.9225 25.9225 29.2637 29.2637 k = 0.4429 0.3876-0.0000 ( 3098 PWs) bands (ev): -1.0967 -1.0967 0.2023 0.2023 6.7200 6.7200 8.1749 8.1749 9.4821 9.4821 10.8443 10.8443 11.7962 11.7962 13.8616 13.8616 20.7041 20.7041 20.8129 20.8129 25.1479 25.1479 26.0570 26.0570 29.4046 29.4046 k = 0.4381 0.3959-0.0000 ( 3094 PWs) bands (ev): -1.0707 -1.0707 0.2059 0.2059 6.7439 6.7439 8.1993 8.1993 9.5101 9.5101 10.7151 10.7151 11.7775 11.7775 13.7086 13.7086 20.6585 20.6585 20.9473 20.9473 25.3625 25.3625 26.1903 26.1903 29.5573 29.5573 k = 0.4333 0.4041-0.0000 ( 3094 PWs) bands (ev): -1.0427 -1.0427 0.2091 0.2091 6.7690 6.7690 8.2248 8.2248 9.5387 9.5387 10.5879 10.5879 11.7558 11.7558 13.5522 13.5522 20.5065 20.5065 21.2004 21.2004 25.5829 25.5829 26.3227 26.3227 29.7199 29.7199 k = 0.4286 0.4124-0.0000 ( 3098 PWs) bands (ev): -1.0129 -1.0129 0.2118 0.2118 6.7953 6.7953 8.2512 8.2512 9.5672 9.5672 10.4650 10.4650 11.7307 11.7307 13.3936 13.3936 20.3577 20.3577 21.4626 21.4626 25.8060 25.8060 26.4558 26.4558 29.7398 29.7398 k = 0.4238 0.4206-0.0000 ( 3098 PWs) bands (ev): -0.9813 -0.9813 0.2139 0.2139 6.8223 6.8223 8.2781 8.2781 9.5938 9.5938 10.3493 10.3493 11.7017 11.7017 13.2342 13.2342 20.2127 20.2127 21.7331 21.7331 26.0279 26.0279 26.5921 26.5921 29.7187 29.7187 k = 0.4190 0.4289-0.0000 ( 3104 PWs) bands (ev): -0.9479 -0.9479 0.2152 0.2152 6.8500 6.8500 8.3052 8.3052 9.6158 9.6158 10.2451 10.2451 11.6682 11.6682 13.0752 13.0752 20.0722 20.0722 22.0111 22.0111 26.2427 26.2427 26.7362 26.7362 29.6942 29.6942 k = 0.4143 0.4371-0.0000 ( 3100 PWs) bands (ev): -0.9128 -0.9128 0.2155 0.2155 6.8780 6.8780 8.3319 8.3319 9.6287 9.6287 10.1583 10.1583 11.6296 11.6296 12.9180 12.9180 19.9367 19.9367 22.2957 22.2957 26.4425 26.4425 26.8941 26.8941 29.6662 29.6662 k = 0.4095 0.4454-0.0000 ( 3104 PWs) bands (ev): -0.8760 -0.8760 0.2146 0.2146 6.9059 6.9059 8.3577 8.3577 9.6264 9.6264 10.0963 10.0963 11.5853 11.5853 12.7637 12.7637 19.8069 19.8069 22.5864 22.5864 26.6202 26.6202 27.0713 27.0713 29.6344 29.6344 k = 0.4048 0.4536-0.0000 ( 3108 PWs) bands (ev): -0.8376 -0.8376 0.2123 0.2123 6.9332 6.9332 8.3820 8.3820 9.6044 9.6044 10.0652 10.0652 11.5344 11.5344 12.6140 12.6140 19.6830 19.6830 22.8824 22.8824 26.7742 26.7742 27.2666 27.2666 29.5987 29.5987 k = 0.4000 0.4619-0.0000 ( 3100 PWs) bands (ev): -0.7976 -0.7976 0.2085 0.2085 6.9597 6.9597 8.4040 8.4040 9.5657 9.5657 10.0635 10.0635 11.4763 11.4763 12.4700 12.4700 19.5657 19.5657 23.1834 23.1834 26.9092 26.9092 27.4722 27.4722 29.5589 29.5589 k = 0.3952 0.4701-0.0000 ( 3100 PWs) bands (ev): -0.7562 -0.7562 0.2028 0.2028 6.9847 6.9847 8.4231 8.4231 9.5188 9.5188 10.0838 10.0838 11.4104 11.4104 12.3332 12.3332 19.4552 19.4552 23.4888 23.4888 27.0310 27.0310 27.6771 27.6771 29.5152 29.5152 k = 0.3905 0.4784-0.0000 ( 3092 PWs) bands (ev): -0.7135 -0.7135 0.1951 0.1951 7.0078 7.0078 8.4387 8.4387 9.4727 9.4727 10.1183 10.1183 11.3366 11.3366 12.2044 12.2044 19.3519 19.3519 23.7980 23.7980 27.1444 27.1444 27.8701 27.8701 29.4674 29.4674 k = 0.3857 0.4866-0.0000 ( 3094 PWs) bands (ev): -0.6694 -0.6694 0.1851 0.1851 7.0283 7.0283 8.4506 8.4506 9.4332 9.4332 10.1618 10.1618 11.2555 11.2555 12.0842 12.0842 19.2562 19.2562 24.1104 24.1104 27.2519 27.2519 28.0398 28.0398 29.4155 29.4155 k = 0.3810 0.4949-0.0000 ( 3102 PWs) bands (ev): -0.6242 -0.6242 0.1726 0.1726 7.0458 7.0458 8.4591 8.4591 9.4031 9.4031 10.2107 10.2107 11.1684 11.1684 11.9724 11.9724 19.1682 19.1682 24.4257 24.4257 27.3552 27.3552 28.1754 28.1754 29.3584 29.3584 k = 0.3762 0.5031-0.0000 ( 3106 PWs) bands (ev): -0.5779 -0.5779 0.1574 0.1574 7.0598 7.0598 8.4649 8.4649 9.3836 9.3836 10.2627 10.2627 11.0781 11.0781 11.8683 11.8683 19.0882 19.0882 24.7433 24.7433 27.4549 27.4549 28.2684 28.2684 29.2934 29.2934 k = 0.3714 0.5114-0.0000 ( 3102 PWs) bands (ev): -0.5306 -0.5306 0.1392 0.1392 7.0702 7.0702 8.4693 8.4693 9.3740 9.3740 10.3151 10.3151 10.9886 10.9886 11.7707 11.7707 19.0165 19.0165 25.0628 25.0628 27.5507 27.5507 28.3169 28.3169 29.2001 29.2001 k = 0.3667 0.5196-0.0000 ( 3114 PWs) bands (ev): -0.4825 -0.4825 0.1179 0.1179 7.0768 7.0768 8.4736 8.4736 9.3726 9.3726 10.3645 10.3645 10.9056 10.9056 11.6781 11.6781 18.9531 18.9531 25.3834 25.3834 27.6412 27.6412 28.3259 28.3259 29.0368 29.0368 k = 0.3619 0.5279-0.0000 ( 3114 PWs) bands (ev): -0.4336 -0.4336 0.0932 0.0932 7.0799 7.0799 8.4792 8.4792 9.3771 9.3771 10.4047 10.4047 10.8382 10.8382 11.5894 11.5894 18.8983 18.8983 25.7046 25.7046 27.7229 27.7229 28.3061 28.3061 28.8525 28.8525 k = 0.3571 0.5361-0.0000 ( 3118 PWs) bands (ev): -0.3842 -0.3842 0.0651 0.0651 7.0799 7.0799 8.4866 8.4866 9.3849 9.3849 10.4262 10.4262 10.7988 10.7988 11.5035 11.5035 18.8519 18.8519 26.0254 26.0254 27.7876 27.7876 28.2718 28.2718 28.6706 28.6706 k = 0.3524 0.5444-0.0000 ( 3118 PWs) bands (ev): -0.3343 -0.3343 0.0332 0.0332 7.0777 7.0777 8.4961 8.4961 9.3932 9.3932 10.4224 10.4224 10.7969 10.7969 11.4200 11.4200 18.8141 18.8141 26.3448 26.3448 27.8198 27.8198 28.2372 28.2372 28.5031 28.5031 k = 0.3476 0.5526-0.0000 ( 3114 PWs) bands (ev): -0.2842 -0.2842 -0.0024 -0.0024 7.0742 7.0742 8.5069 8.5069 9.3997 9.3997 10.4007 10.4007 10.8272 10.8272 11.3395 11.3395 18.7848 18.7848 26.6608 26.6608 27.8024 27.8024 28.1841 28.1841 28.3927 28.3927 k = 0.3429 0.5609-0.0000 ( 3122 PWs) bands (ev): -0.2341 -0.2341 -0.0420 -0.0420 7.0703 7.0703 8.5176 8.5176 9.4030 9.4030 10.3761 10.3761 10.8746 10.8746 11.2643 11.2643 18.7640 18.7640 26.9694 26.9694 27.7367 27.7367 28.0613 28.0613 28.3961 28.3961 k = 0.3381 0.5691-0.0000 ( 3120 PWs) bands (ev): -0.1843 -0.1843 -0.0853 -0.0853 7.0673 7.0673 8.5259 8.5259 9.4033 9.4033 10.3590 10.3590 10.9227 10.9227 11.2020 11.2020 18.7517 18.7517 27.2570 27.2570 27.6428 27.6428 27.9171 27.9171 28.4604 28.4604 k = 0.3333 0.5774-0.0000 ( 3120 PWs) bands (ev): -0.1421 -0.1421 -0.1252 -0.1252 7.0660 7.0660 8.5293 8.5293 9.4027 9.4027 10.3533 10.3533 10.9459 10.9459 11.1743 11.1743 18.7476 18.7476 27.4219 27.4219 27.5834 27.5834 27.8266 27.8266 28.5449 28.5449 k = 0.3333 0.5774-0.0000 ( 3120 PWs) bands (ev): -0.1421 -0.1421 -0.1252 -0.1252 7.0660 7.0660 8.5293 8.5293 9.4027 9.4027 10.3533 10.3533 10.9459 10.9459 11.1743 11.1743 18.7476 18.7476 27.4219 27.4219 27.5834 27.5834 27.8266 27.8266 28.5449 28.5449 k = 0.3286 0.5691-0.0000 ( 3120 PWs) bands (ev): -0.1861 -0.1861 -0.0835 -0.0835 7.0676 7.0676 8.5251 8.5251 9.4047 9.4047 10.3581 10.3581 10.9224 10.9224 11.2026 11.2026 18.7516 18.7516 27.3264 27.3264 27.5267 27.5267 27.9582 27.9582 28.4653 28.4653 k = 0.3238 0.5609-0.0000 ( 3126 PWs) bands (ev): -0.2415 -0.2415 -0.0351 -0.0351 7.0727 7.0727 8.5110 8.5110 9.4131 9.4131 10.3687 10.3687 10.8736 10.8736 11.2680 11.2680 18.7636 18.7636 27.1766 27.1766 27.3989 27.3989 28.1177 28.1177 28.4654 28.4654 k = 0.3190 0.5526-0.0000 ( 3122 PWs) bands (ev): -0.3011 -0.3011 0.0126 0.0126 7.0821 7.0821 8.4861 8.4861 9.4309 9.4309 10.3767 10.3767 10.8273 10.8273 11.3491 11.3491 18.7834 18.7834 27.0146 27.0146 27.2617 27.2617 28.1038 28.1038 28.6451 28.6451 k = 0.3143 0.5444-0.0000 ( 3122 PWs) bands (ev): -0.3646 -0.3646 0.0593 0.0593 7.0964 7.0964 8.4509 8.4509 9.4595 9.4595 10.3705 10.3705 10.8008 10.8008 11.4380 11.4380 18.8108 18.8108 26.8477 26.8477 27.1232 27.1232 28.0124 28.0124 28.8900 28.8900 k = 0.3095 0.5361-0.0000 ( 3114 PWs) bands (ev): -0.4318 -0.4318 0.1046 0.1046 7.1159 7.1159 8.4074 8.4074 9.4980 9.4980 10.3412 10.3412 10.8045 10.8045 11.5318 11.5318 18.8456 18.8456 26.6790 26.6790 26.9849 26.9849 27.9030 27.9030 29.0714 29.0714 k = 0.3048 0.5279-0.0000 ( 3106 PWs) bands (ev): -0.5026 -0.5026 0.1482 0.1482 7.1411 7.1411 8.3578 8.3578 9.5444 9.5444 10.2906 10.2906 10.8378 10.8378 11.6293 11.6293 18.8876 18.8876 26.5103 26.5103 26.8469 26.8469 27.7871 27.7871 29.1875 29.1875 k = 0.3000 0.5196-0.0000 ( 3102 PWs) bands (ev): -0.5768 -0.5768 0.1901 0.1901 7.1720 7.1720 8.3049 8.3049 9.5948 9.5948 10.2283 10.2283 10.8929 10.8929 11.7298 11.7298 18.9365 18.9365 26.3426 26.3426 26.7093 26.7093 27.6680 27.6680 29.3025 29.3025 k = 0.2952 0.5114-0.0000 ( 3102 PWs) bands (ev): -0.6543 -0.6543 0.2298 0.2298 7.2087 7.2087 8.2510 8.2510 9.6427 9.6427 10.1661 10.1661 10.9626 10.9626 11.8330 11.8330 18.9921 18.9921 26.1764 26.1764 26.5726 26.5726 27.5475 27.5475 29.4176 29.4176 k = 0.2905 0.5031-0.0000 ( 3098 PWs) bands (ev): -0.7346 -0.7346 0.2671 0.2671 7.2513 7.2513 8.1980 8.1980 9.6764 9.6764 10.1189 10.1189 11.0426 11.0426 11.9386 11.9386 19.0542 19.0542 26.0122 26.0122 26.4367 26.4367 27.4262 27.4262 29.5321 29.5321 k = 0.2857 0.4949-0.0000 ( 3098 PWs) bands (ev): -0.8178 -0.8178 0.3018 0.3018 7.2996 7.2996 8.1477 8.1477 9.6790 9.6790 10.1049 10.1049 11.1298 11.1298 12.0464 12.0464 19.1226 19.1226 25.8505 25.8505 26.3021 26.3021 27.3047 27.3047 29.6442 29.6442 k = 0.2810 0.4866-0.0000 ( 3100 PWs) bands (ev): -0.9034 -0.9034 0.3337 0.3337 7.3534 7.3534 8.1016 8.1016 9.6421 9.6421 10.1332 10.1332 11.2228 11.2228 12.1562 12.1562 19.1970 19.1970 25.6913 25.6913 26.1688 26.1688 27.1836 27.1836 29.7468 29.7468 k = 0.2762 0.4784-0.0000 ( 3096 PWs) bands (ev): -0.9913 -0.9913 0.3625 0.3625 7.4121 7.4121 8.0609 8.0609 9.5756 9.5756 10.1945 10.1945 11.3204 11.3204 12.2680 12.2680 19.2774 19.2774 25.5349 25.5349 26.0371 26.0371 27.0633 27.0633 29.7840 29.7840 k = 0.2714 0.4701-0.0000 ( 3096 PWs) bands (ev): -1.0811 -1.0811 0.3880 0.3880 7.4750 7.4750 8.0271 8.0271 9.4930 9.4930 10.2754 10.2754 11.4219 11.4219 12.3815 12.3815 19.3634 19.3634 25.3814 25.3814 25.9071 25.9071 26.9440 26.9440 29.7341 29.7341 k = 0.2667 0.4619-0.0000 ( 3104 PWs) bands (ev): -1.1727 -1.1727 0.4100 0.4100 7.5408 7.5408 8.0017 8.0017 9.4024 9.4024 10.3682 10.3682 11.5266 11.5266 12.4967 12.4967 19.4549 19.4549 25.2311 25.2311 25.7790 25.7790 26.8261 26.8261 29.6602 29.6602 k = 0.2619 0.4536-0.0000 ( 3104 PWs) bands (ev): -1.2659 -1.2659 0.4284 0.4284 7.6071 7.6071 7.9874 7.9874 9.3083 9.3083 10.4686 10.4686 11.6343 11.6343 12.6135 12.6135 19.5517 19.5517 25.0840 25.0840 25.6530 25.6530 26.7099 26.7099 29.5750 29.5750 k = 0.2571 0.4454-0.0000 ( 3108 PWs) bands (ev): -1.3602 -1.3602 0.4430 0.4430 7.6696 7.6696 7.9882 7.9882 9.2132 9.2132 10.5747 10.5747 11.7444 11.7444 12.7318 12.7318 19.6535 19.6535 24.9402 24.9402 25.5292 25.5292 26.5956 26.5956 29.4828 29.4828 k = 0.2524 0.4371-0.0000 ( 3112 PWs) bands (ev): -1.4556 -1.4556 0.4537 0.4537 7.7220 7.7220 8.0100 8.0100 9.1189 9.1189 10.6851 10.6851 11.8568 11.8568 12.8514 12.8514 19.7604 19.7604 24.8000 24.8000 25.4078 25.4078 26.4836 26.4836 29.3857 29.3857 k = 0.2476 0.4289-0.0000 ( 3112 PWs) bands (ev): -1.5518 -1.5518 0.4604 0.4604 7.7592 7.7592 8.0574 8.0574 9.0272 9.0272 10.7990 10.7990 11.9713 11.9713 12.9722 12.9722 19.8720 19.8720 24.6633 24.6633 25.2888 25.2888 26.3741 26.3741 29.2849 29.2849 k = 0.2429 0.4206-0.0000 ( 3112 PWs) bands (ev): -1.6486 -1.6486 0.4632 0.4632 7.7820 7.7820 8.1280 8.1280 8.9397 8.9397 10.9158 10.9158 12.0875 12.0875 13.0942 13.0942 19.9883 19.9883 24.5305 24.5305 25.1726 25.1726 26.2673 26.2673 29.1811 29.1811 k = 0.2381 0.4124-0.0000 ( 3104 PWs) bands (ev): -1.7457 -1.7457 0.4620 0.4620 7.7953 7.7953 8.2153 8.2153 8.8587 8.8587 11.0352 11.0352 12.2053 12.2053 13.2173 13.2173 20.1091 20.1091 24.4015 24.4015 25.0591 25.0591 26.1637 26.1637 29.0749 29.0749 k = 0.2333 0.4041-0.0000 ( 3104 PWs) bands (ev): -1.8430 -1.8430 0.4569 0.4569 7.8022 7.8022 8.3128 8.3128 8.7875 8.7875 11.1568 11.1568 12.3245 12.3245 13.3412 13.3412 20.2342 20.2342 24.2764 24.2764 24.9484 24.9484 26.0631 26.0631 28.9670 28.9670 k = 0.2286 0.3959-0.0000 ( 3104 PWs) bands (ev): -1.9403 -1.9403 0.4478 0.4478 7.8032 7.8032 8.4151 8.4151 8.7315 8.7315 11.2803 11.2803 12.4449 12.4449 13.4659 13.4659 20.3636 20.3636 24.1555 24.1555 24.8408 24.8408 25.9659 25.9659 28.8581 28.8581 k = 0.2238 0.3876-0.0000 ( 3100 PWs) bands (ev): -2.0374 -2.0374 0.4350 0.4350 7.7964 7.7964 8.5110 8.5110 8.7034 8.7034 11.4054 11.4054 12.5664 12.5664 13.5913 13.5913 20.4971 20.4971 24.0388 24.0388 24.7364 24.7364 25.8724 25.8724 28.7490 28.7490 k = 0.2190 0.3794-0.0000 ( 3100 PWs) bands (ev): -2.1341 -2.1341 0.4186 0.4186 7.7791 7.7791 8.5699 8.5699 8.7366 8.7366 11.5320 11.5320 12.6888 12.6888 13.7173 13.7173 20.6345 20.6345 23.9264 23.9264 24.6352 24.6352 25.7827 25.7827 28.6403 28.6403 k = 0.2143 0.3712-0.0000 ( 3104 PWs) bands (ev): -2.2302 -2.2302 0.3988 0.3988 7.7493 7.7493 8.5901 8.5901 8.8345 8.8345 11.6598 11.6598 12.8119 12.8119 13.8436 13.8436 20.7758 20.7758 23.8186 23.8186 24.5373 24.5373 25.6970 25.6970 28.5327 28.5327 k = 0.2095 0.3629-0.0000 ( 3104 PWs) bands (ev): -2.3257 -2.3257 0.3756 0.3756 7.7066 7.7066 8.6120 8.6120 8.9571 8.9571 11.7885 11.7885 12.9356 12.9356 13.9701 13.9701 20.9208 20.9208 23.7154 23.7154 24.4430 24.4430 25.6157 25.6157 28.4265 28.4265 k = 0.2048 0.3547-0.0000 ( 3104 PWs) bands (ev): -2.4204 -2.4204 0.3494 0.3494 7.6521 7.6521 8.6489 8.6489 9.0896 9.0896 11.9180 11.9180 13.0596 13.0596 14.0967 14.0967 21.0694 21.0694 23.6170 23.6170 24.3522 24.3522 25.5390 25.5390 28.3222 28.3222 k = 0.2000 0.3464-0.0000 ( 3106 PWs) bands (ev): -2.5141 -2.5141 0.3204 0.3204 7.5882 7.5882 8.7020 8.7020 9.2281 9.2281 12.0480 12.0480 13.1840 13.1840 14.2233 14.2233 21.2216 21.2216 23.5235 23.5235 24.2651 24.2651 25.4669 25.4669 28.2199 28.2199 k = 0.1952 0.3382-0.0000 ( 3106 PWs) bands (ev): -2.6067 -2.6067 0.2888 0.2888 7.5173 7.5173 8.7698 8.7698 9.3713 9.3713 12.1784 12.1784 13.3084 13.3084 14.3496 14.3496 21.3772 21.3772 23.4352 23.4352 24.1819 24.1819 25.3998 25.3998 28.1199 28.1199 k = 0.1905 0.3299-0.0000 ( 3110 PWs) bands (ev): -2.6982 -2.6982 0.2549 0.2549 7.4416 7.4416 8.8505 8.8505 9.5186 9.5186 12.3090 12.3090 13.4327 13.4327 14.4755 14.4755 21.5360 21.5360 23.3521 23.3521 24.1024 24.1024 25.3377 25.3377 28.0223 28.0223 k = 0.1857 0.3217-0.0000 ( 3110 PWs) bands (ev): -2.7883 -2.7883 0.2188 0.2188 7.3628 7.3628 8.9425 8.9425 9.6695 9.6695 12.4394 12.4394 13.5568 13.5568 14.6008 14.6008 21.6981 21.6981 23.2745 23.2745 24.0271 24.0271 25.2811 25.2811 27.9272 27.9272 k = 0.1810 0.3134-0.0000 ( 3112 PWs) bands (ev): -2.8771 -2.8771 0.1809 0.1809 7.2823 7.2823 9.0444 9.0444 9.8236 9.8236 12.5695 12.5695 13.6805 13.6805 14.7253 14.7253 21.8632 21.8632 23.2026 23.2026 23.9558 23.9558 25.2301 25.2301 27.8347 27.8347 k = 0.1762 0.3052-0.0000 ( 3108 PWs) bands (ev): -2.9643 -2.9643 0.1414 0.1414 7.2008 7.2008 9.1552 9.1552 9.9806 9.9806 12.6991 12.6991 13.8037 13.8037 14.8489 14.8489 22.0312 22.0312 23.1366 23.1366 23.8887 23.8887 25.1850 25.1850 27.7450 27.7450 k = 0.1714 0.2969-0.0000 ( 3108 PWs) bands (ev): -3.0500 -3.0500 0.1005 0.1005 7.1192 7.1192 9.2739 9.2739 10.1404 10.1404 12.8280 12.8280 13.9261 13.9261 14.9712 14.9712 22.2018 22.2018 23.0769 23.0769 23.8258 23.8258 25.1458 25.1458 27.6580 27.6580 k = 0.1667 0.2887-0.0000 ( 3104 PWs) bands (ev): -3.1340 -3.1340 0.0585 0.0585 7.0379 7.0379 9.3999 9.3999 10.3026 10.3026 12.9558 12.9558 14.0477 14.0477 15.0922 15.0922 22.3746 22.3746 23.0240 23.0240 23.7672 23.7672 25.1129 25.1129 27.5738 27.5738 k = 0.1619 0.2804-0.0000 ( 3100 PWs) bands (ev): -3.2163 -3.2163 0.0156 0.0156 6.9574 6.9574 9.5325 9.5325 10.4671 10.4671 13.0823 13.0823 14.1683 14.1683 15.2115 15.2115 22.5486 22.5486 22.9789 22.9789 23.7130 23.7130 25.0864 25.0864 27.4926 27.4926 k = 0.1571 0.2722-0.0000 ( 3098 PWs) bands (ev): -3.2967 -3.2967 -0.0280 -0.0280 6.8779 6.8779 9.6713 9.6713 10.6335 10.6335 13.2074 13.2074 14.2877 14.2877 15.3290 15.3290 22.7189 22.7189 22.9465 22.9465 23.6632 23.6632 25.0665 25.0665 27.4145 27.4145 k = 0.1524 0.2639-0.0000 ( 3098 PWs) bands (ev): -3.3753 -3.3753 -0.0720 -0.0720 6.7997 6.7997 9.8156 9.8156 10.8016 10.8016 13.3306 13.3306 14.4058 14.4058 15.4445 15.4445 22.8424 22.8424 22.9699 22.9699 23.6179 23.6179 25.0534 25.0534 27.3392 27.3392 k = 0.1476 0.2557-0.0000 ( 3102 PWs) bands (ev): -3.4520 -3.4520 -0.1163 -0.1163 6.7231 6.7231 9.9650 9.9650 10.9712 10.9712 13.4519 13.4519 14.5226 14.5226 15.5577 15.5577 22.8492 22.8492 23.1187 23.1187 23.5775 23.5775 25.0473 25.0473 27.2672 27.2672 k = 0.1429 0.2474-0.0000 ( 3104 PWs) bands (ev): -3.5266 -3.5266 -0.1607 -0.1607 6.6481 6.6481 10.1192 10.1192 11.1419 11.1419 13.5708 13.5708 14.6378 14.6378 15.6684 15.6684 22.8346 22.8346 23.2960 23.2960 23.5433 23.5433 25.0482 25.0482 27.1984 27.1984 k = 0.1381 0.2392-0.0000 ( 3108 PWs) bands (ev): -3.5992 -3.5992 -0.2050 -0.2050 6.5748 6.5748 10.2776 10.2776 11.3136 11.3136 13.6873 13.6873 14.7514 14.7514 15.7763 15.7763 22.8231 22.8231 23.4545 23.4545 23.5385 23.5385 25.0564 25.0564 27.1328 27.1328 k = 0.1333 0.2309-0.0000 ( 3108 PWs) bands (ev): -3.6697 -3.6697 -0.2491 -0.2491 6.5035 6.5035 10.4400 10.4400 11.4858 11.4858 13.8009 13.8009 14.8634 14.8634 15.8813 15.8813 22.8178 22.8178 23.4650 23.4650 23.6890 23.6890 25.0722 25.0722 27.0706 27.0706 k = 0.1286 0.2227-0.0000 ( 3104 PWs) bands (ev): -3.7381 -3.7381 -0.2927 -0.2927 6.4342 6.4342 10.6058 10.6058 11.6583 11.6583 13.9115 13.9115 14.9737 14.9737 15.9832 15.9832 22.8194 22.8194 23.4429 23.4429 23.8782 23.8782 25.0955 25.0955 27.0119 27.0119 k = 0.1238 0.2144-0.0000 ( 3104 PWs) bands (ev): -3.8043 -3.8043 -0.3357 -0.3357 6.3670 6.3670 10.7747 10.7747 11.8307 11.8307 14.0188 14.0188 15.0822 15.0822 16.0817 16.0817 22.8284 22.8284 23.4214 23.4214 24.0722 24.0722 25.1264 25.1264 26.9566 26.9566 k = 0.1190 0.2062-0.0000 ( 3096 PWs) bands (ev): -3.8683 -3.8683 -0.3781 -0.3781 6.3019 6.3019 10.9463 10.9463 12.0027 12.0027 14.1227 14.1227 15.1890 15.1890 16.1767 16.1767 22.8449 22.8449 23.4021 23.4021 24.2688 24.2688 25.1651 25.1651 26.9049 26.9049 k = 0.1143 0.1979-0.0000 ( 3090 PWs) bands (ev): -3.9300 -3.9300 -0.4196 -0.4196 6.2390 6.2390 11.1201 11.1201 12.1738 12.1738 14.2228 14.2228 15.2940 15.2940 16.2679 16.2679 22.8692 22.8692 23.3847 23.3847 24.4674 24.4674 25.2115 25.2115 26.8566 26.8566 k = 0.1095 0.1897-0.0000 ( 3090 PWs) bands (ev): -3.9894 -3.9894 -0.4602 -0.4602 6.1784 6.1784 11.2956 11.2956 12.3438 12.3438 14.3190 14.3190 15.3973 15.3973 16.3553 16.3553 22.9012 22.9012 23.3687 23.3687 24.6674 24.6674 25.2657 25.2657 26.8117 26.8117 k = 0.1048 0.1815-0.0000 ( 3094 PWs) bands (ev): -4.0464 -4.0464 -0.4997 -0.4997 6.1201 6.1201 11.4724 11.4724 12.5121 12.5121 14.4112 14.4112 15.4989 15.4989 16.4385 16.4385 22.9411 22.9411 23.3535 23.3535 24.8687 24.8687 25.3277 25.3277 26.7698 26.7698 k = 0.1000 0.1732-0.0000 ( 3090 PWs) bands (ev): -4.1012 -4.1012 -0.5381 -0.5381 6.0642 6.0642 11.6499 11.6499 12.6783 12.6783 14.4992 14.4992 15.5989 15.5989 16.5177 16.5177 22.9886 22.9886 23.3381 23.3381 25.0709 25.0709 25.3976 25.3976 26.7304 26.7304 k = 0.0952 0.1650-0.0000 ( 3092 PWs) bands (ev): -4.1535 -4.1535 -0.5752 -0.5752 6.0106 6.0106 11.8275 11.8275 12.8421 12.8421 14.5828 14.5828 15.6974 15.6974 16.5926 16.5926 23.0437 23.0437 23.3215 23.3215 25.2735 25.2735 25.4753 25.4753 26.6917 26.6917 k = 0.0905 0.1567-0.0000 ( 3084 PWs) bands (ev): -4.2034 -4.2034 -0.6110 -0.6110 5.9595 5.9595 12.0047 12.0047 13.0029 13.0029 14.6619 14.6619 15.7944 15.7944 16.6631 16.6631 23.1061 23.1061 23.3026 23.3026 25.4752 25.4752 25.5619 25.5619 26.6508 26.6508 k = 0.0857 0.1485-0.0000 ( 3092 PWs) bands (ev): -4.2509 -4.2509 -0.6454 -0.6454 5.9109 5.9109 12.1806 12.1806 13.1604 13.1604 14.7365 14.7365 15.8901 15.8901 16.7292 16.7292 23.1741 23.1741 23.2814 23.2814 25.6451 25.6451 25.6874 25.6874 26.6009 26.6009 k = 0.0810 0.1402-0.0000 ( 3096 PWs) bands (ev): -4.2960 -4.2960 -0.6782 -0.6782 5.8647 5.8647 12.3546 12.3546 13.3142 13.3142 14.8065 14.8065 15.9844 15.9844 16.7910 16.7910 23.2288 23.2288 23.2756 23.2756 25.7491 25.7491 25.8849 25.8849 26.5311 26.5311 k = 0.0762 0.1320-0.0000 ( 3096 PWs) bands (ev): -4.3385 -4.3385 -0.7096 -0.7096 5.8211 5.8211 12.5257 12.5257 13.4640 13.4640 14.8719 14.8719 16.0773 16.0773 16.8483 16.8483 23.2078 23.2078 23.3457 23.3457 25.8563 25.8563 26.0846 26.0846 26.4329 26.4329 k = 0.0714 0.1237-0.0000 ( 3108 PWs) bands (ev): -4.3786 -4.3786 -0.7393 -0.7393 5.7800 5.7800 12.6930 12.6930 13.6094 13.6094 14.9326 14.9326 16.1688 16.1688 16.9012 16.9012 23.1663 23.1663 23.4350 23.4350 25.9696 25.9696 26.2715 26.2715 26.3228 26.3228 k = 0.0667 0.1155-0.0000 ( 3108 PWs) bands (ev): -4.4161 -4.4161 -0.7673 -0.7673 5.7415 5.7415 12.8554 12.8554 13.7502 13.7502 14.9886 14.9886 16.2587 16.2587 16.9497 16.9497 23.1148 23.1148 23.5318 23.5318 26.0884 26.0884 26.1821 26.1821 26.4721 26.4721 k = 0.0619 0.1072-0.0000 ( 3102 PWs) bands (ev): -4.4512 -4.4512 -0.7936 -0.7936 5.7056 5.7056 13.0118 13.0118 13.8863 13.8863 15.0399 15.0399 16.3469 16.3469 16.9940 16.9940 23.0540 23.0540 23.6345 23.6345 26.0603 26.0603 26.2121 26.2121 26.5062 26.5062 k = 0.0571 0.0990-0.0000 ( 3100 PWs) bands (ev): -4.4837 -4.4837 -0.8181 -0.8181 5.6722 5.6722 13.1609 13.1609 14.0175 14.0175 15.0865 15.0865 16.4328 16.4328 17.0342 17.0342 22.9842 22.9842 23.7424 23.7424 25.9502 25.9502 26.3248 26.3248 26.4596 26.4596 k = 0.0524 0.0907-0.0000 ( 3096 PWs) bands (ev): -4.5136 -4.5136 -0.8408 -0.8408 5.6415 5.6415 13.3014 13.3014 14.1437 14.1437 15.1284 15.1284 16.5161 16.5161 17.0704 17.0704 22.9067 22.9067 23.8546 23.8546 25.8532 25.8532 26.3309 26.3309 26.5162 26.5162 k = 0.0476 0.0825-0.0000 ( 3089 PWs) bands (ev): -4.5410 -4.5410 -0.8617 -0.8617 5.6134 5.6134 13.4323 13.4323 14.2648 14.2648 15.1655 15.1655 16.5961 16.5961 17.1027 17.1027 22.8231 22.8231 23.9705 23.9705 25.7702 25.7702 26.2596 26.2596 26.6493 26.6493 k = 0.0429 0.0742-0.0000 ( 3081 PWs) bands (ev): -4.5658 -4.5658 -0.8806 -0.8806 5.5879 5.5879 13.5522 13.5522 14.3805 14.3805 15.1978 15.1978 16.6720 16.6720 17.1314 17.1314 22.7356 22.7356 24.0889 24.0889 25.7004 25.7004 26.1750 26.1750 26.7942 26.7942 k = 0.0381 0.0660-0.0000 ( 3077 PWs) bands (ev): -4.5880 -4.5880 -0.8977 -0.8977 5.5651 5.5651 13.6604 13.6604 14.4904 14.4904 15.2253 15.2253 16.7429 16.7429 17.1568 17.1568 22.6469 22.6469 24.2086 24.2086 25.6427 25.6427 26.0844 26.0844 26.9405 26.9405 k = 0.0333 0.0577-0.0000 ( 3079 PWs) bands (ev): -4.6076 -4.6076 -0.9128 -0.9128 5.5450 5.5450 13.7561 13.7561 14.5937 14.5937 15.2479 15.2479 16.8077 16.8077 17.1791 17.1791 22.5598 22.5598 24.3283 24.3283 25.5956 25.5956 25.9905 25.9905 27.0579 27.0579 k = 0.0286 0.0495-0.0000 ( 3075 PWs) bands (ev): -4.6246 -4.6246 -0.9259 -0.9259 5.5275 5.5275 13.8389 13.8389 14.6894 14.6894 15.2655 15.2655 16.8656 16.8656 17.1987 17.1987 22.4772 22.4772 24.4465 24.4465 25.5576 25.5576 25.8958 25.8958 27.1298 27.1298 k = 0.0238 0.0412-0.0000 ( 3075 PWs) bands (ev): -4.6390 -4.6390 -0.9371 -0.9371 5.5127 5.5127 13.9086 13.9086 14.7761 14.7761 15.2782 15.2782 16.9155 16.9155 17.2158 17.2158 22.4019 22.4019 24.5615 24.5615 25.5271 25.5271 25.8027 25.8027 27.1914 27.1914 k = 0.0190 0.0330-0.0000 ( 3077 PWs) bands (ev): -4.6508 -4.6508 -0.9462 -0.9462 5.5006 5.5006 13.9653 13.9653 14.8524 14.8524 15.2861 15.2861 16.9566 16.9566 17.2304 17.2304 22.3365 22.3365 24.6706 24.6706 25.5025 25.5025 25.7141 25.7141 27.2032 27.2032 k = 0.0143 0.0247-0.0000 ( 3069 PWs) bands (ev): -4.6600 -4.6600 -0.9533 -0.9533 5.4911 5.4911 14.0090 14.0090 14.9160 14.9160 15.2898 15.2898 16.9886 16.9886 17.2425 17.2425 22.2831 22.2831 24.7706 24.7706 25.4818 25.4818 25.6341 25.6341 27.1730 27.1730 k = 0.0095 0.0165-0.0000 ( 3069 PWs) bands (ev): -4.6665 -4.6665 -0.9584 -0.9584 5.4844 5.4844 14.0401 14.0401 14.9648 14.9648 15.2902 15.2902 17.0111 17.0111 17.2517 17.2517 22.2436 22.2436 24.8555 24.8555 25.4619 25.4619 25.5699 25.5699 27.1516 27.1516 k = 0.0048 0.0082-0.0000 ( 3059 PWs) bands (ev): -4.6705 -4.6705 -0.9615 -0.9615 5.4803 5.4803 14.0587 14.0587 14.9959 14.9959 15.2892 15.2892 17.0245 17.0245 17.2575 17.2575 22.2194 22.2194 24.9160 24.9160 25.4412 25.4412 25.5314 25.5314 27.1390 27.1390 k = 0.0000 0.0000 0.0000 ( 3057 PWs) bands (ev): -4.6718 -4.6718 -0.9625 -0.9625 5.4790 5.4790 14.0648 14.0648 15.0066 15.0066 15.2885 15.2885 17.0290 17.0290 17.2595 17.2595 22.2113 22.2113 24.9388 24.9388 25.4306 25.4306 25.5198 25.5198 27.1348 27.1348 k = 0.0000 0.0000 0.0000 ( 3057 PWs) bands (ev): -4.6718 -4.6718 -0.9625 -0.9625 5.4790 5.4790 14.0648 14.0648 15.0066 15.0066 15.2885 15.2885 17.0290 17.0290 17.2595 17.2595 22.2113 22.2113 24.9388 24.9388 25.4306 25.4306 25.5198 25.5198 27.1348 27.1348 k = 0.0000 0.0000 0.0094 ( 3057 PWs) bands (ev): -4.6705 -4.6705 -0.9668 -0.9668 5.4858 5.4858 14.0657 14.0657 15.0037 15.0037 15.2894 15.2894 17.0279 17.0279 17.2513 17.2513 22.2125 22.2125 24.9396 24.9396 25.4278 25.4278 25.5171 25.5171 27.1290 27.1290 k = 0.0000 0.0000 0.0188 ( 3057 PWs) bands (ev): -4.6666 -4.6666 -0.9796 -0.9796 5.5063 5.5063 14.0682 14.0682 14.9950 14.9950 15.2921 15.2921 17.0247 17.0247 17.2271 17.2271 22.2161 22.2161 24.9419 24.9419 25.4195 25.4195 25.5092 25.5092 27.1110 27.1110 k = 0.0000 0.0000 0.0282 ( 3051 PWs) bands (ev): -4.6601 -4.6601 -1.0007 -1.0007 5.5402 5.5402 14.0725 14.0725 14.9802 14.9802 15.2965 15.2965 17.0194 17.0194 17.1872 17.1872 22.2222 22.2222 24.9456 24.9456 25.4061 25.4061 25.4964 25.4964 27.0806 27.0806 k = 0.0000 0.0000 0.0376 ( 3074 PWs) bands (ev): -4.6510 -4.6510 -1.0299 -1.0299 5.5872 5.5872 14.0784 14.0784 14.9593 14.9593 15.3027 15.3027 17.0121 17.0121 17.1326 17.1326 22.2306 22.2306 24.9501 24.9501 25.3880 25.3880 25.4793 25.4793 27.0372 27.0372 k = 0.0000 0.0000 0.0470 ( 3080 PWs) bands (ev): -4.6394 -4.6394 -1.0667 -1.0667 5.6471 5.6471 14.0860 14.0860 14.9317 14.9317 15.3106 15.3106 17.0026 17.0026 17.0645 17.0645 22.2415 22.2415 24.9552 24.9552 25.3659 25.3659 25.4584 25.4584 26.9816 26.9816 k = 0.0000 0.0000 0.0564 ( 3080 PWs) bands (ev): -4.6252 -4.6252 -1.1108 -1.1108 5.7192 5.7192 14.0953 14.0953 14.8972 14.8972 15.3203 15.3203 16.9843 16.9843 16.9911 16.9911 22.2548 22.2548 24.9601 24.9601 25.3406 25.3406 25.4344 25.4344 26.9160 26.9160 k = 0.0000 0.0000 0.0658 ( 3068 PWs) bands (ev): -4.6084 -4.6084 -1.1616 -1.1616 5.8031 5.8031 14.1062 14.1062 14.8550 14.8550 15.3318 15.3318 16.8938 16.8938 16.9776 16.9776 22.2706 22.2706 24.9642 24.9642 25.3128 25.3128 25.4083 25.4083 26.8431 26.8431 k = 0.0000 0.0000 0.0752 ( 3080 PWs) bands (ev): -4.5890 -4.5890 -1.2186 -1.2186 5.8983 5.8983 14.1188 14.1188 14.8045 14.8045 15.3449 15.3449 16.7949 16.7949 16.9620 16.9620 22.2887 22.2887 24.9666 24.9666 25.2833 25.2833 25.3806 25.3806 26.7655 26.7655 k = 0.0000 0.0000 0.0846 ( 3080 PWs) bands (ev): -4.5670 -4.5670 -1.2812 -1.2812 6.0041 6.0041 14.1330 14.1330 14.7448 14.7448 15.3597 15.3597 16.6896 16.6896 16.9446 16.9446 22.3093 22.3093 24.9664 24.9664 25.2529 25.2529 25.3522 25.3522 26.6864 26.6864 k = 0.0000 0.0000 0.0940 ( 3080 PWs) bands (ev): -4.5425 -4.5425 -1.3488 -1.3488 6.1199 6.1199 14.1488 14.1488 14.6751 14.6751 15.3762 15.3762 16.5800 16.5800 16.9252 16.9252 22.3323 22.3323 24.9626 24.9626 25.2223 25.2223 25.3236 25.3236 26.6084 26.6084 k = 0.0000 0.0000 0.1034 ( 3092 PWs) bands (ev): -4.5155 -4.5155 -1.4209 -1.4209 6.2452 6.2452 14.1663 14.1663 14.5944 14.5944 15.3943 15.3943 16.4684 16.4684 16.9039 16.9039 22.3576 22.3576 24.9540 24.9540 25.1920 25.1920 25.2955 25.2955 26.5338 26.5338 k = 0.0000 0.0000 0.1128 ( 3092 PWs) bands (ev): -4.4859 -4.4859 -1.4969 -1.4969 6.3793 6.3793 14.1853 14.1853 14.5019 14.5019 15.4140 15.4140 16.3569 16.3569 16.8808 16.8808 22.3855 22.3855 24.9398 24.9398 25.1626 25.1626 25.2683 25.2683 26.4652 26.4652 k = 0.0000 0.0000 0.1222 ( 3098 PWs) bands (ev): -4.4538 -4.4538 -1.5762 -1.5762 6.5217 6.5217 14.2058 14.2058 14.3968 14.3968 15.4354 15.4354 16.2472 16.2472 16.8560 16.8560 22.4157 22.4157 24.9190 24.9190 25.1347 25.1347 25.2426 25.2426 26.4042 26.4042 k = 0.0000 0.0000 0.1316 ( 3086 PWs) bands (ev): -4.4192 -4.4192 -1.6585 -1.6585 6.6719 6.6719 14.2279 14.2279 14.2787 14.2787 15.4582 15.4582 16.1411 16.1411 16.8295 16.8295 22.4483 22.4483 24.8907 24.8907 25.1087 25.1087 25.2187 25.2187 26.3526 26.3526 k = 0.0000 0.0000 0.1410 ( 3092 PWs) bands (ev): -4.3821 -4.3821 -1.7431 -1.7431 6.8294 6.8294 14.1473 14.1473 14.2514 14.2514 15.4826 15.4826 16.0397 16.0397 16.8013 16.8013 22.4834 22.4834 24.8542 24.8542 25.0848 25.0848 25.1969 25.1969 26.3112 26.3112 k = 0.0000 0.0000 0.1503 ( 3086 PWs) bands (ev): -4.3425 -4.3425 -1.8296 -1.8296 6.9936 6.9936 14.0028 14.0028 14.2765 14.2765 15.5084 15.5084 15.9437 15.9437 16.7716 16.7716 22.5208 22.5208 24.8096 24.8096 25.0635 25.0635 25.1776 25.1776 26.2803 26.2803 k = 0.0000 0.0000 0.1597 ( 3086 PWs) bands (ev): -4.3005 -4.3005 -1.9178 -1.9178 7.1641 7.1641 13.8459 13.8459 14.3030 14.3030 15.5357 15.5357 15.8534 15.8534 16.7404 16.7404 22.5606 22.5606 24.7571 24.7571 25.0449 25.0449 25.1609 25.1609 26.2383 26.2383 k = 0.0000 0.0000 0.1691 ( 3092 PWs) bands (ev): -4.2560 -4.2560 -2.0071 -2.0071 7.3405 7.3405 13.6774 13.6774 14.3309 14.3309 15.5643 15.5643 15.7689 15.7689 16.7079 16.7079 22.6028 22.6028 24.6974 24.6974 25.0294 25.0294 25.1471 25.1471 26.1571 26.1571 k = 0.0000 0.0000 0.1785 ( 3092 PWs) bands (ev): -4.2090 -4.2090 -2.0972 -2.0972 7.5224 7.5224 13.4984 13.4984 14.3601 14.3601 15.5943 15.5943 15.6897 15.6897 16.6740 16.6740 22.6474 22.6474 24.6313 24.6313 25.0170 25.0170 25.1363 25.1363 26.0774 26.0774 k = 0.0000 0.0000 0.1879 ( 3092 PWs) bands (ev): -4.1597 -4.1597 -2.1879 -2.1879 7.7095 7.7095 13.3101 13.3101 14.3907 14.3907 15.6155 15.6155 15.6255 15.6255 16.6389 16.6389 22.6943 22.6943 24.5600 24.5600 25.0080 25.0080 25.1286 25.1286 25.9995 25.9995 k = 0.0000 0.0000 0.1973 ( 3092 PWs) bands (ev): -4.1080 -4.1080 -2.2788 -2.2788 7.9013 7.9013 13.1137 13.1137 14.4226 14.4226 15.5456 15.5456 15.6580 15.6580 16.6027 16.6027 22.7436 22.7436 24.4844 24.4844 25.0025 25.0025 25.1242 25.1242 25.9236 25.9236 k = 0.0000 0.0000 0.2067 ( 3092 PWs) bands (ev): -4.0539 -4.0539 -2.3697 -2.3697 8.0975 8.0975 12.9104 12.9104 14.4558 14.4558 15.4795 15.4795 15.6916 15.6916 16.5655 16.5655 22.7952 22.7952 24.4057 24.4057 25.0005 25.0005 25.1232 25.1232 25.8500 25.8500 k = 0.0000 0.0000 0.2161 ( 3098 PWs) bands (ev): -3.9975 -3.9975 -2.4603 -2.4603 8.2979 8.2979 12.7012 12.7012 14.4902 14.4902 15.4167 15.4167 15.7263 15.7263 16.5274 16.5274 22.8489 22.8489 24.3245 24.3245 25.0021 25.0021 25.1256 25.1256 25.7786 25.7786 k = 0.0000 0.0000 0.2255 ( 3104 PWs) bands (ev): -3.9388 -3.9388 -2.5505 -2.5505 8.5020 8.5020 12.4872 12.4872 14.5259 14.5259 15.3566 15.3566 15.7621 15.7621 16.4884 16.4884 22.9051 22.9051 24.2418 24.2418 25.0074 25.0074 25.1315 25.1315 25.7097 25.7097 k = 0.0000 0.0000 0.2349 ( 3104 PWs) bands (ev): -3.8779 -3.8779 -2.6400 -2.6400 8.7097 8.7097 12.2693 12.2693 14.5627 14.5627 15.2990 15.2990 15.7988 15.7988 16.4487 16.4487 22.9636 22.9636 24.1583 24.1583 25.0164 25.0164 25.1409 25.1409 25.6435 25.6435 k = 0.0000 0.0000 0.2443 ( 3104 PWs) bands (ev): -3.8147 -3.8147 -2.7287 -2.7287 8.9207 8.9207 12.0483 12.0483 14.6006 14.6006 15.2435 15.2435 15.8364 15.8364 16.4084 16.4084 23.0243 23.0243 24.0745 24.0745 25.0291 25.0291 25.1538 25.1538 25.5800 25.5800 k = 0.0000 0.0000 0.2537 ( 3104 PWs) bands (ev): -3.7494 -3.7494 -2.8163 -2.8163 9.1346 9.1346 11.8248 11.8248 14.6396 14.6396 15.1897 15.1897 15.8748 15.8748 16.3676 16.3676 23.0872 23.0872 23.9908 23.9908 25.0455 25.0455 25.1703 25.1703 25.5193 25.5193 k = 0.0000 0.0000 0.2631 ( 3104 PWs) bands (ev): -3.6819 -3.6819 -2.9029 -2.9029 9.3512 9.3512 11.5996 11.5996 14.6797 14.6797 15.1375 15.1375 15.9140 15.9140 16.3264 16.3264 23.1523 23.1523 23.9076 23.9076 25.0656 25.0656 25.1902 25.1902 25.4616 25.4616 k = 0.0000 0.0000 0.2725 ( 3116 PWs) bands (ev): -3.6124 -3.6124 -2.9882 -2.9882 9.5702 9.5702 11.3731 11.3731 14.7208 14.7208 15.0867 15.0867 15.9537 15.9537 16.2848 16.2848 23.2195 23.2195 23.8252 23.8252 25.0894 25.0894 25.2137 25.2137 25.4070 25.4070 k = 0.0000 0.0000 0.2819 ( 3116 PWs) bands (ev): -3.5408 -3.5408 -3.0721 -3.0721 9.7913 9.7913 11.1459 11.1459 14.7629 14.7629 15.0372 15.0372 15.9941 15.9941 16.2431 16.2431 23.2888 23.2888 23.7439 23.7439 25.1169 25.1169 25.2407 25.2407 25.3555 25.3555 k = 0.0000 0.0000 0.2913 ( 3116 PWs) bands (ev): -3.4672 -3.4672 -3.1545 -3.1545 10.0143 10.0143 10.9185 10.9185 14.8061 14.8061 14.9889 14.9889 16.0349 16.0349 16.2012 16.2012 23.3602 23.3602 23.6640 23.6640 25.1479 25.1479 25.2712 25.2712 25.3072 25.3072 k = 0.0000 0.0000 0.3007 ( 3122 PWs) bands (ev): -3.3917 -3.3917 -3.2353 -3.2353 10.2388 10.2388 10.6913 10.6913 14.8503 14.8503 14.9416 14.9416 16.0762 16.0762 16.1594 16.1594 23.4333 23.4333 23.5854 23.5854 25.1826 25.1826 25.2623 25.2623 25.3051 25.3051 k = 0.0000 0.0000 0.3101 ( 3134 PWs) bands (ev): -3.3144 -3.3144 -3.3144 -3.3144 10.4646 10.4646 10.4646 10.4646 14.8954 14.8954 14.8954 14.8954 16.1177 16.1177 16.1177 16.1177 23.5084 23.5084 23.5084 23.5084 25.2207 25.2207 25.2207 25.2207 25.3423 25.3423 k = 0.0000 0.0000 0.3101 ( 3134 PWs) bands (ev): -3.3144 -3.3144 -3.3144 -3.3144 10.4646 10.4646 10.4646 10.4646 14.8954 14.8954 14.8954 14.8954 16.1177 16.1177 16.1177 16.1177 23.5084 23.5084 23.5084 23.5084 25.2207 25.2207 25.2207 25.2207 25.3423 25.3423 k = 0.0082 0.0047 0.3101 ( 3126 PWs) bands (ev): -3.3131 -3.3131 -3.3131 -3.3131 10.4650 10.4650 10.4650 10.4650 14.8906 14.8906 14.8906 14.8906 16.1116 16.1116 16.1116 16.1116 23.5126 23.5126 23.5126 23.5126 25.2135 25.2135 25.2135 25.2135 25.3368 25.3368 k = 0.0164 0.0095 0.3101 ( 3116 PWs) bands (ev): -3.3094 -3.3094 -3.3094 -3.3094 10.4659 10.4659 10.4659 10.4659 14.8759 14.8759 14.8759 14.8759 16.0937 16.0937 16.0937 16.0937 23.5245 23.5245 23.5245 23.5245 25.1848 25.1848 25.1848 25.1848 25.3314 25.3314 k = 0.0246 0.0142 0.3101 ( 3108 PWs) bands (ev): -3.3033 -3.3033 -3.3033 -3.3033 10.4675 10.4675 10.4675 10.4675 14.8514 14.8514 14.8514 14.8514 16.0644 16.0644 16.0644 16.0644 23.5425 23.5425 23.5425 23.5425 25.1290 25.1290 25.1290 25.1290 25.3411 25.3411 k = 0.0328 0.0189 0.3101 ( 3104 PWs) bands (ev): -3.2947 -3.2947 -3.2947 -3.2947 10.4697 10.4697 10.4697 10.4697 14.8169 14.8169 14.8169 14.8169 16.0246 16.0246 16.0246 16.0246 23.5635 23.5635 23.5635 23.5635 25.0570 25.0570 25.0570 25.0570 25.3664 25.3664 k = 0.0410 0.0237 0.3101 ( 3108 PWs) bands (ev): -3.2836 -3.2836 -3.2836 -3.2836 10.4724 10.4724 10.4724 10.4724 14.7723 14.7723 14.7723 14.7723 15.9756 15.9756 15.9756 15.9756 23.5830 23.5830 23.5830 23.5830 24.9831 24.9831 24.9831 24.9831 25.4038 25.4038 k = 0.0492 0.0284 0.3101 ( 3096 PWs) bands (ev): -3.2701 -3.2701 -3.2701 -3.2701 10.4754 10.4754 10.4754 10.4754 14.7174 14.7174 14.7174 14.7174 15.9186 15.9186 15.9186 15.9186 23.5953 23.5953 23.5953 23.5953 24.9194 24.9194 24.9194 24.9194 25.4514 25.4514 k = 0.0574 0.0331 0.3101 ( 3100 PWs) bands (ev): -3.2541 -3.2541 -3.2541 -3.2541 10.4787 10.4787 10.4787 10.4787 14.6520 14.6520 14.6520 14.6520 15.8551 15.8551 15.8551 15.8551 23.5937 23.5937 23.5937 23.5937 24.8757 24.8757 24.8757 24.8757 25.5084 25.5084 k = 0.0656 0.0379 0.3101 ( 3096 PWs) bands (ev): -3.2357 -3.2357 -3.2357 -3.2357 10.4820 10.4820 10.4820 10.4820 14.5763 14.5763 14.5763 14.5763 15.7866 15.7866 15.7866 15.7866 23.5726 23.5726 23.5726 23.5726 24.8594 24.8594 24.8594 24.8594 25.5742 25.5742 k = 0.0738 0.0426 0.3101 ( 3092 PWs) bands (ev): -3.2149 -3.2149 -3.2149 -3.2149 10.4853 10.4853 10.4853 10.4853 14.4903 14.4904 14.4904 14.4904 15.7145 15.7145 15.7145 15.7145 23.5289 23.5289 23.5289 23.5289 24.8739 24.8739 24.8739 24.8739 25.6483 25.6483 k = 0.0820 0.0473 0.3101 ( 3092 PWs) bands (ev): -3.1917 -3.1917 -3.1917 -3.1917 10.4882 10.4882 10.4882 10.4882 14.3946 14.3946 14.3946 14.3946 15.6401 15.6401 15.6401 15.6401 23.4637 23.4637 23.4637 23.4637 24.9179 24.9179 24.9179 24.9179 25.7305 25.7305 k = 0.0902 0.0521 0.3101 ( 3090 PWs) bands (ev): -3.1661 -3.1661 -3.1661 -3.1661 10.4904 10.4904 10.4904 10.4904 14.2896 14.2896 14.2896 14.2896 15.5642 15.5642 15.5642 15.5642 23.3808 23.3808 23.3808 23.3808 24.9873 24.9873 24.9873 24.9873 25.8204 25.8204 k = 0.0984 0.0568 0.3101 ( 3086 PWs) bands (ev): -3.1381 -3.1381 -3.1381 -3.1381 10.4916 10.4916 10.4916 10.4916 14.1762 14.1762 14.1762 14.1762 15.4879 15.4879 15.4879 15.4879 23.2848 23.2848 23.2848 23.2848 25.0762 25.0762 25.0762 25.0762 25.9177 25.9177 k = 0.1066 0.0615 0.3101 ( 3086 PWs) bands (ev): -3.1078 -3.1078 -3.1078 -3.1078 10.4914 10.4914 10.4914 10.4914 14.0556 14.0556 14.0556 14.0556 15.4115 15.4115 15.4115 15.4115 23.1799 23.1799 23.1799 23.1799 25.1795 25.1795 25.1795 25.1795 26.0220 26.0220 k = 0.1148 0.0663 0.3101 ( 3086 PWs) bands (ev): -3.0751 -3.0751 -3.0751 -3.0751 10.4892 10.4892 10.4892 10.4892 13.9290 13.9290 13.9290 13.9290 15.3354 15.3354 15.3354 15.3354 23.0694 23.0694 23.0694 23.0694 25.2922 25.2922 25.2922 25.2922 26.1330 26.1330 k = 0.1230 0.0710 0.3101 ( 3084 PWs) bands (ev): -3.0401 -3.0401 -3.0401 -3.0401 10.4845 10.4845 10.4845 10.4845 13.7980 13.7980 13.7980 13.7980 15.2600 15.2600 15.2600 15.2600 22.9557 22.9557 22.9557 22.9557 25.4103 25.4103 25.4103 25.4103 26.2504 26.2504 k = 0.1311 0.0757 0.3101 ( 3088 PWs) bands (ev): -3.0028 -3.0028 -3.0028 -3.0028 10.4766 10.4766 10.4766 10.4766 13.6641 13.6641 13.6641 13.6641 15.1853 15.1853 15.1853 15.1853 22.8406 22.8406 22.8406 22.8406 25.5299 25.5299 25.5299 25.5299 26.3736 26.3736 k = 0.1393 0.0805 0.3101 ( 3088 PWs) bands (ev): -2.9632 -2.9632 -2.9632 -2.9632 10.4647 10.4647 10.4647 10.4647 13.5289 13.5289 13.5289 13.5289 15.1114 15.1114 15.1114 15.1114 22.7253 22.7253 22.7253 22.7253 25.6473 25.6473 25.6473 25.6473 26.5022 26.5022 k = 0.1475 0.0852 0.3101 ( 3092 PWs) bands (ev): -2.9214 -2.9214 -2.9214 -2.9214 10.4478 10.4478 10.4478 10.4478 13.3944 13.3944 13.3944 13.3945 15.0382 15.0382 15.0382 15.0382 22.6109 22.6109 22.6109 22.6109 25.7587 25.7587 25.7587 25.7587 26.6358 26.6358 k = 0.1557 0.0899 0.3101 ( 3088 PWs) bands (ev): -2.8773 -2.8773 -2.8773 -2.8773 10.4249 10.4249 10.4249 10.4249 13.2624 13.2624 13.2624 13.2624 14.9659 14.9659 14.9659 14.9659 22.4978 22.4978 22.4978 22.4978 25.8600 25.8600 25.8600 25.8600 26.7738 26.7738 k = 0.1639 0.0946 0.3101 ( 3088 PWs) bands (ev): -2.8311 -2.8311 -2.8311 -2.8311 10.3950 10.3950 10.3950 10.3950 13.1346 13.1346 13.1346 13.1346 14.8944 14.8944 14.8944 14.8944 22.3867 22.3867 22.3867 22.3867 25.9468 25.9468 25.9468 25.9468 26.9158 26.9158 k = 0.1721 0.0994 0.3101 ( 3082 PWs) bands (ev): -2.7828 -2.7828 -2.7828 -2.7828 10.3567 10.3567 10.3567 10.3567 13.0130 13.0130 13.0130 13.0130 14.8238 14.8238 14.8238 14.8238 22.2779 22.2779 22.2779 22.2779 26.0144 26.0144 26.0144 26.0144 27.0611 27.0611 k = 0.1803 0.1041 0.3101 ( 3078 PWs) bands (ev): -2.7323 -2.7323 -2.7323 -2.7323 10.3090 10.3090 10.3090 10.3090 12.8994 12.8994 12.8994 12.8994 14.7542 14.7542 14.7542 14.7542 22.1716 22.1716 22.1716 22.1716 26.0583 26.0583 26.0583 26.0583 27.2093 27.2093 k = 0.1885 0.1088 0.3101 ( 3080 PWs) bands (ev): -2.6798 -2.6798 -2.6798 -2.6798 10.2508 10.2508 10.2508 10.2508 12.7952 12.7952 12.7952 12.7952 14.6854 14.6854 14.6854 14.6854 22.0682 22.0682 22.0682 22.0682 26.0749 26.0749 26.0749 26.0749 27.3597 27.3597 k = 0.1967 0.1136 0.3101 ( 3080 PWs) bands (ev): -2.6253 -2.6253 -2.6253 -2.6253 10.1812 10.1812 10.1812 10.1812 12.7017 12.7017 12.7017 12.7017 14.6178 14.6178 14.6178 14.6178 21.9677 21.9677 21.9677 21.9677 26.0623 26.0623 26.0623 26.0623 27.5120 27.5120 k = 0.2049 0.1183 0.3101 ( 3084 PWs) bands (ev): -2.5689 -2.5689 -2.5689 -2.5689 10.0998 10.0998 10.0998 10.0998 12.6200 12.6200 12.6200 12.6200 14.5512 14.5512 14.5512 14.5512 21.8703 21.8703 21.8703 21.8703 26.0206 26.0206 26.0206 26.0206 27.6656 27.6656 k = 0.2131 0.1230 0.3101 ( 3092 PWs) bands (ev): -2.5105 -2.5105 -2.5105 -2.5105 10.0065 10.0065 10.0065 10.0065 12.5505 12.5505 12.5505 12.5505 14.4859 14.4859 14.4859 14.4859 21.7762 21.7762 21.7762 21.7762 25.9519 25.9519 25.9519 25.9519 27.8199 27.8199 k = 0.2213 0.1278 0.3101 ( 3092 PWs) bands (ev): -2.4504 -2.4504 -2.4504 -2.4504 9.9016 9.9016 9.9016 9.9016 12.4931 12.4931 12.4931 12.4931 14.4219 14.4219 14.4219 14.4219 21.6854 21.6854 21.6854 21.6854 25.8597 25.8597 25.8597 25.8597 27.9743 27.9743 k = 0.2295 0.1325 0.3101 ( 3096 PWs) bands (ev): -2.3884 -2.3884 -2.3884 -2.3884 9.7859 9.7859 9.7859 9.7859 12.4474 12.4474 12.4474 12.4474 14.3594 14.3594 14.3594 14.3594 21.5980 21.5980 21.5980 21.5980 25.7480 25.7480 25.7480 25.7480 28.1277 28.1277 k = 0.2377 0.1372 0.3101 ( 3100 PWs) bands (ev): -2.3248 -2.3248 -2.3248 -2.3248 9.6602 9.6602 9.6602 9.6602 12.4126 12.4126 12.4126 12.4126 14.2984 14.2984 14.2984 14.2984 21.5141 21.5141 21.5141 21.5141 25.6207 25.6207 25.6207 25.6207 28.2790 28.2790 k = 0.2459 0.1420 0.3101 ( 3106 PWs) bands (ev): -2.2596 -2.2596 -2.2596 -2.2596 9.5259 9.5259 9.5259 9.5259 12.3877 12.3877 12.3877 12.3877 14.2391 14.2391 14.2391 14.2391 21.4338 21.4338 21.4338 21.4338 25.4814 25.4814 25.4814 25.4814 28.4267 28.4267 k = 0.2541 0.1467 0.3101 ( 3110 PWs) bands (ev): -2.1928 -2.1928 -2.1928 -2.1928 9.3843 9.3843 9.3843 9.3843 12.3716 12.3716 12.3716 12.3716 14.1817 14.1817 14.1817 14.1817 21.3572 21.3572 21.3572 21.3572 25.3330 25.3330 25.3330 25.3330 28.5689 28.5689 k = 0.2623 0.1514 0.3101 ( 3120 PWs) bands (ev): -2.1247 -2.1247 -2.1247 -2.1247 9.2367 9.2367 9.2367 9.2367 12.3632 12.3632 12.3632 12.3632 14.1262 14.1262 14.1262 14.1262 21.2843 21.2843 21.2843 21.2843 25.1779 25.1779 25.1779 25.1779 28.7034 28.7034 k = 0.2705 0.1562 0.3101 ( 3120 PWs) bands (ev): -2.0552 -2.0552 -2.0552 -2.0552 9.0843 9.0843 9.0843 9.0843 12.3612 12.3612 12.3612 12.3612 14.0728 14.0728 14.0728 14.0728 21.2151 21.2151 21.2151 21.2151 25.0181 25.0181 25.0181 25.0181 28.8280 28.8280 k = 0.2787 0.1609 0.3101 ( 3116 PWs) bands (ev): -1.9845 -1.9845 -1.9845 -1.9845 8.9283 8.9283 8.9283 8.9283 12.3646 12.3646 12.3646 12.3646 14.0217 14.0217 14.0217 14.0217 21.1497 21.1497 21.1497 21.1497 24.8552 24.8552 24.8552 24.8552 28.9401 28.9401 k = 0.2869 0.1656 0.3101 ( 3116 PWs) bands (ev): -1.9128 -1.9128 -1.9128 -1.9128 8.7698 8.7698 8.7698 8.7698 12.3725 12.3725 12.3725 12.3725 13.9729 13.9729 13.9729 13.9729 21.0883 21.0883 21.0883 21.0883 24.6903 24.6903 24.6903 24.6903 29.0373 29.0373 k = 0.2951 0.1704 0.3101 ( 3120 PWs) bands (ev): -1.8401 -1.8401 -1.8401 -1.8401 8.6098 8.6098 8.6098 8.6098 12.3839 12.3839 12.3839 12.3839 13.9268 13.9268 13.9268 13.9268 21.0307 21.0307 21.0307 21.0307 24.5247 24.5247 24.5247 24.5247 29.1182 29.1182 k = 0.3033 0.1751 0.3101 ( 3124 PWs) bands (ev): -1.7667 -1.7667 -1.7667 -1.7667 8.4491 8.4491 8.4491 8.4491 12.3979 12.3979 12.3979 12.3979 13.8833 13.8833 13.8833 13.8833 20.9771 20.9771 20.9771 20.9771 24.3589 24.3589 24.3589 24.3589 29.1822 29.1822 k = 0.3115 0.1798 0.3101 ( 3124 PWs) bands (ev): -1.6926 -1.6926 -1.6926 -1.6926 8.2885 8.2885 8.2885 8.2885 12.4140 12.4140 12.4140 12.4140 13.8427 13.8427 13.8427 13.8427 20.9275 20.9275 20.9275 20.9275 24.1939 24.1939 24.1939 24.1939 29.2301 29.2301 k = 0.3197 0.1846 0.3101 ( 3124 PWs) bands (ev): -1.6181 -1.6181 -1.6181 -1.6181 8.1288 8.1288 8.1288 8.1288 12.4313 12.4313 12.4313 12.4313 13.8051 13.8051 13.8051 13.8051 20.8820 20.8820 20.8820 20.8820 24.0301 24.0301 24.0301 24.0301 29.2636 29.2636 k = 0.3279 0.1893 0.3101 ( 3112 PWs) bands (ev): -1.5434 -1.5434 -1.5434 -1.5434 7.9706 7.9706 7.9706 7.9706 12.4492 12.4492 12.4492 12.4492 13.7707 13.7707 13.7707 13.7707 20.8408 20.8408 20.8408 20.8408 23.8682 23.8682 23.8682 23.8682 29.2850 29.2850 k = 0.3361 0.1940 0.3101 ( 3112 PWs) bands (ev): -1.4687 -1.4687 -1.4687 -1.4687 7.8146 7.8146 7.8146 7.8146 12.4673 12.4673 12.4673 12.4673 13.7396 13.7396 13.7396 13.7396 20.8036 20.8036 20.8036 20.8036 23.7084 23.7084 23.7084 23.7084 29.2964 29.2964 k = 0.3443 0.1988 0.3101 ( 3104 PWs) bands (ev): -1.3942 -1.3942 -1.3942 -1.3942 7.6612 7.6612 7.6612 7.6612 12.4851 12.4851 12.4851 12.4851 13.7118 13.7118 13.7118 13.7118 20.7707 20.7707 20.7707 20.7707 23.5513 23.5513 23.5513 23.5513 29.3003 29.3003 k = 0.3525 0.2035 0.3101 ( 3104 PWs) bands (ev): -1.3202 -1.3202 -1.3202 -1.3202 7.5112 7.5112 7.5112 7.5112 12.5020 12.5020 12.5020 12.5020 13.6876 13.6876 13.6876 13.6876 20.7421 20.7421 20.7421 20.7421 23.3972 23.3972 23.3972 23.3972 29.2983 29.2983 k = 0.3607 0.2082 0.3101 ( 3104 PWs) bands (ev): -1.2470 -1.2470 -1.2470 -1.2470 7.3649 7.3649 7.3649 7.3649 12.5178 12.5178 12.5178 12.5178 13.6668 13.6668 13.6668 13.6668 20.7178 20.7178 20.7178 20.7178 23.2463 23.2463 23.2463 23.2463 29.2920 29.2920 k = 0.3689 0.2130 0.3101 ( 3102 PWs) bands (ev): -1.1748 -1.1748 -1.1748 -1.1748 7.2230 7.2230 7.2230 7.2230 12.5322 12.5322 12.5322 12.5322 13.6495 13.6495 13.6495 13.6495 20.6979 20.6979 20.6979 20.6979 23.0991 23.0991 23.0991 23.0991 29.2827 29.2827 k = 0.3770 0.2177 0.3101 ( 3102 PWs) bands (ev): -1.1039 -1.1039 -1.1039 -1.1039 7.0859 7.0859 7.0859 7.0859 12.5449 12.5449 12.5449 12.5449 13.6356 13.6356 13.6356 13.6356 20.6823 20.6823 20.6823 20.6823 22.9559 22.9559 22.9559 22.9559 29.2714 29.2714 k = 0.3852 0.2224 0.3101 ( 3106 PWs) bands (ev): -1.0348 -1.0348 -1.0348 -1.0348 6.9542 6.9542 6.9542 6.9542 12.5559 12.5559 12.5559 12.5559 13.6249 13.6249 13.6249 13.6249 20.6711 20.6711 20.6711 20.6711 22.8170 22.8170 22.8170 22.8170 29.2588 29.2588 k = 0.3934 0.2272 0.3101 ( 3106 PWs) bands (ev): -0.9678 -0.9678 -0.9678 -0.9678 6.8283 6.8283 6.8283 6.8283 12.5650 12.5650 12.5650 12.5650 13.6173 13.6173 13.6173 13.6173 20.6642 20.6642 20.6642 20.6642 22.6826 22.6826 22.6826 22.6826 29.2455 29.2455 k = 0.4016 0.2319 0.3101 ( 3118 PWs) bands (ev): -0.9033 -0.9033 -0.9033 -0.9033 6.7089 6.7089 6.7089 6.7089 12.5725 12.5725 12.5725 12.5725 13.6124 13.6124 13.6124 13.6124 20.6617 20.6617 20.6617 20.6617 22.5532 22.5532 22.5532 22.5532 29.2318 29.2318 k = 0.4098 0.2366 0.3101 ( 3118 PWs) bands (ev): -0.8417 -0.8417 -0.8417 -0.8417 6.5964 6.5964 6.5964 6.5964 12.5782 12.5782 12.5782 12.5782 13.6099 13.6099 13.6099 13.6099 20.6633 20.6633 20.6633 20.6633 22.4290 22.4290 22.4290 22.4290 29.2185 29.2185 k = 0.4180 0.2414 0.3101 ( 3116 PWs) bands (ev): -0.7834 -0.7834 -0.7834 -0.7834 6.4913 6.4913 6.4913 6.4913 12.5825 12.5825 12.5825 12.5825 13.6094 13.6094 13.6094 13.6094 20.6690 20.6690 20.6690 20.6690 22.3106 22.3106 22.3106 22.3106 29.2056 29.2056 k = 0.4262 0.2461 0.3101 ( 3128 PWs) bands (ev): -0.7288 -0.7288 -0.7288 -0.7288 6.3943 6.3943 6.3943 6.3943 12.5855 12.5855 12.5855 12.5855 13.6105 13.6105 13.6105 13.6105 20.6785 20.6785 20.6785 20.6785 22.1983 22.1983 22.1983 22.1983 29.1932 29.1932 k = 0.4344 0.2508 0.3101 ( 3124 PWs) bands (ev): -0.6785 -0.6785 -0.6785 -0.6785 6.3057 6.3057 6.3057 6.3057 12.5874 12.5874 12.5874 12.5874 13.6129 13.6129 13.6129 13.6129 20.6915 20.6915 20.6915 20.6915 22.0926 22.0926 22.0926 22.0926 29.1819 29.1819 k = 0.4426 0.2555 0.3101 ( 3124 PWs) bands (ev): -0.6328 -0.6328 -0.6328 -0.6328 6.2261 6.2261 6.2261 6.2261 12.5884 12.5884 12.5884 12.5884 13.6161 13.6161 13.6161 13.6161 20.7076 20.7076 20.7076 20.7076 21.9944 21.9944 21.9944 21.9944 29.1716 29.1716 k = 0.4508 0.2603 0.3101 ( 3128 PWs) bands (ev): -0.5921 -0.5921 -0.5921 -0.5921 6.1560 6.1560 6.1560 6.1560 12.5888 12.5888 12.5888 12.5888 13.6196 13.6196 13.6196 13.6196 20.7260 20.7260 20.7260 20.7260 21.9043 21.9043 21.9043 21.9043 29.1625 29.1625 k = 0.4590 0.2650 0.3101 ( 3124 PWs) bands (ev): -0.5569 -0.5569 -0.5569 -0.5569 6.0958 6.0958 6.0958 6.0958 12.5888 12.5888 12.5888 12.5888 13.6233 13.6233 13.6233 13.6233 20.7460 20.7460 20.7460 20.7460 21.8235 21.8235 21.8235 21.8235 29.1546 29.1546 k = 0.4672 0.2697 0.3101 ( 3120 PWs) bands (ev): -0.5276 -0.5276 -0.5276 -0.5276 6.0460 6.0460 6.0460 6.0460 12.5885 12.5885 12.5885 12.5885 13.6267 13.6267 13.6267 13.6267 20.7661 20.7661 20.7661 20.7661 21.7534 21.7534 21.7534 21.7534 29.1481 29.1481 k = 0.4754 0.2745 0.3101 ( 3120 PWs) bands (ev): -0.5044 -0.5044 -0.5044 -0.5044 6.0068 6.0068 6.0068 6.0068 12.5882 12.5882 12.5882 12.5882 13.6296 13.6296 13.6296 13.6296 20.7848 20.7848 20.7848 20.7848 21.6956 21.6956 21.6956 21.6956 29.1429 29.1429 k = 0.4836 0.2792 0.3101 ( 3128 PWs) bands (ev): -0.4876 -0.4876 -0.4876 -0.4876 5.9786 5.9786 5.9786 5.9786 12.5878 12.5878 12.5878 12.5878 13.6319 13.6319 13.6319 13.6319 20.8003 20.8003 20.8003 20.8003 21.6522 21.6522 21.6522 21.6522 29.1392 29.1392 k = 0.4918 0.2839 0.3101 ( 3120 PWs) bands (ev): -0.4775 -0.4775 -0.4775 -0.4775 5.9616 5.9616 5.9616 5.9616 12.5876 12.5876 12.5876 12.5876 13.6333 13.6333 13.6333 13.6333 20.8107 20.8107 20.8107 20.8107 21.6251 21.6251 21.6251 21.6251 29.1370 29.1370 k = 0.5000 0.2887 0.3101 ( 3120 PWs) bands (ev): -0.4741 -0.4741 -0.4741 -0.4741 5.9559 5.9559 5.9559 5.9559 12.5875 12.5875 12.5875 12.5875 13.6338 13.6338 13.6338 13.6338 20.8144 20.8144 20.8144 20.8144 21.6158 21.6158 21.6158 21.6158 29.1363 29.1363 k = 0.5000 0.2887 0.3101 ( 3120 PWs) bands (ev): -0.4741 -0.4741 -0.4741 -0.4741 5.9559 5.9559 5.9559 5.9559 12.5875 12.5875 12.5875 12.5875 13.6338 13.6338 13.6338 13.6338 20.8144 20.8144 20.8144 20.8144 21.6158 21.6158 21.6158 21.6158 29.1363 29.1363 k = 0.4952 0.2969 0.3101 ( 3124 PWs) bands (ev): -0.4734 -0.4734 -0.4733 -0.4733 5.9552 5.9552 5.9592 5.9592 12.5349 12.5349 12.6170 12.6170 13.5938 13.5938 13.6813 13.6813 20.8198 20.8198 20.8303 20.8303 21.6168 21.6168 21.6184 21.6184 29.0953 29.1018 k = 0.4905 0.3052 0.3101 ( 3120 PWs) bands (ev): -0.4711 -0.4711 -0.4711 -0.4711 5.9570 5.9570 5.9649 5.9649 12.4631 12.4631 12.6198 12.6198 13.5652 13.5652 13.7325 13.7325 20.8464 20.8464 20.8675 20.8675 21.6213 21.6213 21.6246 21.6246 28.9901 28.9901 k = 0.4857 0.3134 0.3101 ( 3122 PWs) bands (ev): -0.4674 -0.4674 -0.4673 -0.4673 5.9612 5.9612 5.9733 5.9733 12.3752 12.3752 12.5939 12.5939 13.5506 13.5506 13.7847 13.7847 20.8934 20.8934 20.9251 20.9251 21.6295 21.6295 21.6349 21.6349 28.8419 28.8419 k = 0.4810 0.3217 0.3101 ( 3126 PWs) bands (ev): -0.4622 -0.4622 -0.4620 -0.4620 5.9679 5.9679 5.9841 5.9841 12.2738 12.2738 12.5398 12.5398 13.5501 13.5501 13.8358 13.8358 20.9595 20.9595 21.0020 21.0020 21.6418 21.6418 21.6499 21.6499 28.6681 28.6681 k = 0.4762 0.3299 0.3101 ( 3126 PWs) bands (ev): -0.4555 -0.4555 -0.4553 -0.4553 5.9770 5.9770 5.9975 5.9975 12.1609 12.1609 12.4606 12.4606 13.5616 13.5616 13.8847 13.8847 21.0427 21.0427 21.0962 21.0962 21.6594 21.6594 21.6708 21.6708 28.4799 28.4799 k = 0.4714 0.3382 0.3101 ( 3126 PWs) bands (ev): -0.4474 -0.4474 -0.4472 -0.4472 5.9885 5.9885 6.0134 6.0134 12.0379 12.0379 12.3607 12.3607 13.5819 13.5819 13.9309 13.9309 21.1396 21.1396 21.2045 21.2045 21.6840 21.6840 21.6998 21.6998 28.2841 28.2841 k = 0.4667 0.3464 0.3101 ( 3126 PWs) bands (ev): -0.4378 -0.4378 -0.4376 -0.4376 6.0024 6.0024 6.0319 6.0319 11.9062 11.9062 12.2441 12.2441 13.6080 13.6080 13.9742 13.9742 21.2451 21.2451 21.3214 21.3214 21.7200 21.7200 21.7406 21.7406 28.0844 28.0844 k = 0.4619 0.3547 0.3101 ( 3126 PWs) bands (ev): -0.4270 -0.4270 -0.4267 -0.4267 6.0186 6.0186 6.0529 6.0529 11.7670 11.7670 12.1146 12.1146 13.6376 13.6376 14.0146 14.0146 21.3512 21.3512 21.4364 21.4364 21.7765 21.7765 21.7999 21.7999 27.8836 27.8836 k = 0.4571 0.3629 0.3101 ( 3122 PWs) bands (ev): -0.4147 -0.4147 -0.4144 -0.4144 6.0371 6.0371 6.0765 6.0765 11.6212 11.6212 11.9749 11.9749 13.6689 13.6689 14.0524 14.0524 21.4474 21.4474 21.5337 21.5337 21.8679 21.8679 21.8868 21.8868 27.6834 27.6834 k = 0.4524 0.3712 0.3101 ( 3126 PWs) bands (ev): -0.4012 -0.4012 -0.4009 -0.4009 6.0577 6.0577 6.1025 6.1025 11.4698 11.4698 11.8273 11.8273 13.7011 13.7011 14.0878 14.0878 21.5260 21.5260 21.6044 21.6044 22.0017 22.0017 22.0073 22.0073 27.4851 27.4851 k = 0.4476 0.3794 0.3101 ( 3130 PWs) bands (ev): -0.3865 -0.3865 -0.3862 -0.3862 6.0805 6.0805 6.1311 6.1311 11.3138 11.3138 11.6738 11.6738 13.7333 13.7333 14.1212 14.1212 21.5876 21.5876 21.6555 21.6555 22.1592 22.1592 22.1691 22.1691 27.2900 27.2900 k = 0.4429 0.3876 0.3101 ( 3130 PWs) bands (ev): -0.3707 -0.3707 -0.3704 -0.3704 6.1054 6.1054 6.1621 6.1621 11.1539 11.1539 11.5158 11.5158 13.7654 13.7654 14.1527 14.1527 21.6376 21.6376 21.6971 21.6971 22.3354 22.3354 22.3588 22.3588 27.0992 27.0992 k = 0.4381 0.3959 0.3101 ( 3122 PWs) bands (ev): -0.3538 -0.3538 -0.3534 -0.3534 6.1323 6.1323 6.1956 6.1956 10.9911 10.9911 11.3546 11.3546 13.7969 13.7969 14.1828 14.1828 21.6813 21.6813 21.7347 21.7347 22.5290 22.5290 22.5635 22.5635 26.9140 26.9140 k = 0.4333 0.4041 0.3101 ( 3122 PWs) bands (ev): -0.3359 -0.3359 -0.3355 -0.3355 6.1610 6.1610 6.2315 6.2315 10.8261 10.8261 11.1914 11.1914 13.8278 13.8278 14.2116 14.2116 21.7218 21.7218 21.7711 21.7711 22.7344 22.7344 22.7784 22.7784 26.7356 26.7356 k = 0.4286 0.4124 0.3101 ( 3114 PWs) bands (ev): -0.3170 -0.3170 -0.3167 -0.3167 6.1915 6.1915 6.2698 6.2698 10.6595 10.6595 11.0272 11.0272 13.8581 13.8581 14.2394 14.2394 21.7611 21.7611 21.8077 21.8077 22.9474 22.9474 23.0002 23.0002 26.5658 26.5658 k = 0.4238 0.4206 0.3101 ( 3114 PWs) bands (ev): -0.2974 -0.2974 -0.2971 -0.2971 6.2237 6.2237 6.3104 6.3104 10.4923 10.4923 10.8630 10.8630 13.8876 13.8876 14.2661 14.2661 21.8003 21.8003 21.8449 21.8449 23.1640 23.1640 23.2256 23.2256 26.4068 26.4068 k = 0.4190 0.4289 0.3101 ( 3110 PWs) bands (ev): -0.2771 -0.2771 -0.2768 -0.2768 6.2573 6.2573 6.3533 6.3533 10.3249 10.3249 10.6997 10.6997 13.9163 13.9163 14.2921 14.2921 21.8400 21.8400 21.8832 21.8832 23.3798 23.3798 23.4508 23.4508 26.2622 26.2622 k = 0.4143 0.4371 0.3101 ( 3106 PWs) bands (ev): -0.2562 -0.2562 -0.2560 -0.2560 6.2923 6.2923 6.3983 6.3983 10.1581 10.1581 10.5380 10.5380 13.9443 13.9443 14.3173 14.3173 21.8804 21.8804 21.9228 21.9228 23.5890 23.5890 23.6706 23.6706 26.1366 26.1368 k = 0.4095 0.4454 0.3101 ( 3110 PWs) bands (ev): -0.2349 -0.2349 -0.2347 -0.2347 6.3284 6.3284 6.4455 6.4455 9.9925 9.9925 10.3788 10.3788 13.9714 13.9714 14.3418 14.3418 21.9219 21.9219 21.9637 21.9637 23.7839 23.7839 23.8778 23.8778 26.0286 26.0286 k = 0.4048 0.4536 0.3101 ( 3112 PWs) bands (ev): -0.2133 -0.2133 -0.2131 -0.2131 6.3653 6.3653 6.4948 6.4948 9.8288 9.8288 10.2229 10.2229 13.9977 13.9977 14.3657 14.3657 21.9644 21.9644 22.0057 22.0057 23.9542 23.9542 24.0619 24.0619 25.9538 25.9538 k = 0.4000 0.4619 0.3101 ( 3112 PWs) bands (ev): -0.1915 -0.1915 -0.1914 -0.1914 6.4029 6.4029 6.5459 6.5459 9.6676 9.6676 10.0710 10.0710 14.0230 14.0230 14.3888 14.3888 22.0080 22.0080 22.0490 22.0490 24.0876 24.0876 24.2092 24.2092 25.9266 25.9266 k = 0.3952 0.4701 0.3101 ( 3112 PWs) bands (ev): -0.1698 -0.1698 -0.1697 -0.1697 6.4407 6.4407 6.5987 6.5987 9.5095 9.5095 9.9241 9.9241 14.0474 14.0474 14.4111 14.4111 22.0525 22.0525 22.0933 22.0933 24.1733 24.1733 24.3060 24.3060 25.9600 25.9600 k = 0.3905 0.4784 0.3101 ( 3116 PWs) bands (ev): -0.1482 -0.1482 -0.1482 -0.1482 6.4785 6.4785 6.6531 6.6531 9.3551 9.3551 9.7828 9.7828 14.0707 14.0707 14.4326 14.4326 22.0978 22.0978 22.1385 22.1385 24.2081 24.2081 24.3467 24.3467 26.0596 26.0596 k = 0.3857 0.4866 0.3101 ( 3116 PWs) bands (ev): -0.1271 -0.1271 -0.1271 -0.1271 6.5158 6.5158 6.7087 6.7087 9.2053 9.2053 9.6481 9.6481 14.0929 14.0929 14.4531 14.4531 22.1437 22.1437 22.1842 22.1842 24.1985 24.1985 24.3380 24.3380 26.2186 26.2186 k = 0.3810 0.4949 0.3101 ( 3120 PWs) bands (ev): -0.1066 -0.1066 -0.1065 -0.1065 6.5521 6.5521 6.7653 6.7653 9.0607 9.0607 9.5208 9.5208 14.1138 14.1138 14.4727 14.4727 22.1898 22.1898 22.2301 22.2301 24.1562 24.1562 24.2941 24.2941 26.4225 26.4225 k = 0.3762 0.5031 0.3101 ( 3124 PWs) bands (ev): -0.0868 -0.0868 -0.0867 -0.0867 6.5870 6.5870 6.8225 6.8225 8.9221 8.9221 9.4019 9.4019 14.1333 14.1333 14.4911 14.4911 22.2358 22.2358 22.2758 22.2758 24.0936 24.0936 24.2290 24.2290 26.6572 26.6572 k = 0.3714 0.5114 0.3101 ( 3120 PWs) bands (ev): -0.0681 -0.0681 -0.0679 -0.0679 6.6198 6.6198 6.8795 6.8795 8.7907 8.7907 9.2923 9.2923 14.1514 14.1514 14.5082 14.5082 22.2811 22.2811 22.3207 22.3207 24.0200 24.0200 24.1533 24.1533 26.9123 26.9123 k = 0.3667 0.5196 0.3101 ( 3112 PWs) bands (ev): -0.0506 -0.0506 -0.0504 -0.0504 6.6500 6.6500 6.9358 6.9358 8.6674 8.6674 9.1931 9.1931 14.1678 14.1678 14.5239 14.5239 22.3250 22.3250 22.3642 22.3642 23.9424 23.9424 24.0741 24.0741 27.1801 27.1801 k = 0.3619 0.5279 0.3101 ( 3108 PWs) bands (ev): -0.0347 -0.0347 -0.0344 -0.0344 6.6770 6.6770 6.9902 6.9902 8.5538 8.5538 9.1051 9.1051 14.1825 14.1825 14.5380 14.5380 22.3667 22.3667 22.4052 22.4052 23.8660 23.8660 23.9968 23.9968 27.4552 27.4552 k = 0.3571 0.5361 0.3101 ( 3108 PWs) bands (ev): -0.0205 -0.0205 -0.0201 -0.0201 6.7002 6.7002 7.0415 7.0415 8.4515 8.4515 9.0294 9.0294 14.1954 14.1954 14.5503 14.5503 22.4050 22.4050 22.4428 22.4428 23.7945 23.7945 23.9250 23.9250 27.7330 27.7330 k = 0.3524 0.5444 0.3101 ( 3104 PWs) bands (ev): -0.0083 -0.0083 -0.0079 -0.0079 6.7192 6.7192 7.0878 7.0878 8.3627 8.3627 8.9667 8.9667 14.2062 14.2062 14.5608 14.5608 22.4388 22.4388 22.4758 22.4758 23.7314 23.7314 23.8619 23.8619 28.0092 28.0092 k = 0.3476 0.5526 0.3101 ( 3104 PWs) bands (ev): 0.0017 0.0017 0.0021 0.0021 6.7336 6.7336 7.1270 7.1270 8.2898 8.2898 8.9177 8.9177 14.2148 14.2148 14.5692 14.5692 22.4666 22.4666 22.5028 22.5028 23.6792 23.6792 23.8101 23.8101 28.2783 28.2783 k = 0.3429 0.5609 0.3101 ( 3108 PWs) bands (ev): 0.0091 0.0091 0.0096 0.0096 6.7435 6.7435 7.1569 7.1569 8.2355 8.2355 8.8828 8.8828 14.2211 14.2211 14.5754 14.5754 22.4872 22.4872 22.5228 22.5228 23.6404 23.6404 23.7717 23.7717 28.5321 28.5321 k = 0.3381 0.5691 0.3101 ( 3108 PWs) bands (ev): 0.0137 0.0137 0.0142 0.0142 6.7490 6.7490 7.1753 7.1753 8.2023 8.2023 8.8620 8.8620 14.2250 14.2250 14.5792 14.5792 22.4996 22.4996 22.5349 22.5349 23.6166 23.6166 23.7482 23.7482 28.7536 28.7536 k = 0.3333 0.5774 0.3101 ( 3108 PWs) bands (ev): 0.0153 0.0153 0.0158 0.0158 6.7507 6.7507 7.1813 7.1813 8.1912 8.1912 8.8551 8.8551 14.2263 14.2263 14.5805 14.5805 22.5037 22.5037 22.5388 22.5388 23.6087 23.6087 23.7403 23.7403 28.8709 28.8709 k = 0.3333 0.5774 0.3101 ( 3108 PWs) bands (ev): 0.0153 0.0153 0.0158 0.0158 6.7507 6.7507 7.1813 7.1813 8.1912 8.1912 8.8551 8.8551 14.2263 14.2263 14.5805 14.5805 22.5037 22.5037 22.5388 22.5388 23.6087 23.6087 23.7403 23.7403 28.8709 28.8709 k = 0.3286 0.5691 0.3101 ( 3108 PWs) bands (ev): 0.0136 0.0136 0.0141 0.0141 6.7493 6.7493 7.1758 7.1758 8.2018 8.2018 8.8617 8.8617 14.2249 14.2249 14.5791 14.5791 22.5000 22.5000 22.5352 22.5352 23.6164 23.6164 23.7480 23.7480 28.7729 28.7730 k = 0.3238 0.5609 0.3101 ( 3102 PWs) bands (ev): 0.0085 0.0085 0.0090 0.0090 6.7459 6.7459 7.1611 7.1611 8.2320 8.2320 8.8811 8.8811 14.2208 14.2208 14.5751 14.5751 22.4898 22.4898 22.5251 22.5251 23.6388 23.6388 23.7703 23.7703 28.6116 28.6116 k = 0.3190 0.5526 0.3101 ( 3106 PWs) bands (ev): -0.0004 -0.0004 0.0001 0.0001 6.7415 6.7415 7.1405 7.1405 8.2788 8.2788 8.9122 8.9122 14.2138 14.2138 14.5681 14.5681 22.4751 22.4751 22.5103 22.5103 23.6740 23.6740 23.8055 23.8055 28.4431 28.4431 k = 0.3143 0.5444 0.3101 ( 3108 PWs) bands (ev): -0.0131 -0.0131 -0.0127 -0.0127 6.7373 6.7373 7.1172 7.1172 8.3389 8.3389 8.9542 8.9542 14.2039 14.2039 14.5582 14.5582 22.4578 22.4578 22.4927 22.4927 23.7203 23.7203 23.8522 23.8522 28.2751 28.2751 k = 0.3095 0.5361 0.3101 ( 3108 PWs) bands (ev): -0.0299 -0.0299 -0.0295 -0.0295 6.7346 6.7346 7.0942 7.0942 8.4097 8.4097 9.0060 9.0060 14.1910 14.1910 14.5454 14.5454 22.4398 22.4398 22.4738 22.4738 23.7758 23.7758 23.9085 23.9085 28.1094 28.1094 k = 0.3048 0.5279 0.3101 ( 3108 PWs) bands (ev): -0.0507 -0.0507 -0.0505 -0.0505 6.7343 6.7343 7.0738 7.0738 8.4889 8.4889 9.0665 9.0665 14.1750 14.1750 14.5295 14.5295 22.4228 22.4228 22.4553 22.4553 23.8389 23.8389 23.9728 23.9728 27.9471 27.9471 k = 0.3000 0.5196 0.3101 ( 3112 PWs) bands (ev): -0.0758 -0.0758 -0.0756 -0.0756 6.7374 6.7374 7.0576 7.0576 8.5749 8.5749 9.1350 9.1350 14.1561 14.1561 14.5107 14.5107 22.4079 22.4079 22.4384 22.4384 23.9082 23.9082 24.0439 24.0439 27.7886 27.7886 k = 0.2952 0.5114 0.3101 ( 3104 PWs) bands (ev): -0.1051 -0.1051 -0.1050 -0.1050 6.7449 6.7449 7.0469 7.0469 8.6666 8.6666 9.2106 9.2106 14.1342 14.1342 14.4889 14.4889 22.3961 22.3961 22.4240 22.4240 23.9826 23.9826 24.1207 24.1207 27.6345 27.6345 k = 0.2905 0.5031 0.3101 ( 3116 PWs) bands (ev): -0.1386 -0.1386 -0.1386 -0.1386 6.7573 6.7573 7.0426 7.0426 8.7628 8.7628 9.2925 9.2925 14.1093 14.1093 14.4642 14.4642 22.3880 22.3880 22.4127 22.4127 24.0609 24.0609 24.2021 24.2021 27.4851 27.4851 k = 0.2857 0.4949 0.3101 ( 3116 PWs) bands (ev): -0.1764 -0.1764 -0.1763 -0.1763 6.7753 6.7753 7.0452 7.0452 8.8631 8.8631 9.3800 9.3800 14.0816 14.0816 14.4367 14.4367 22.3842 22.3842 22.4051 22.4051 24.1425 24.1425 24.2875 24.2875 27.3410 27.3410 k = 0.2810 0.4866 0.3101 ( 3112 PWs) bands (ev): -0.2183 -0.2183 -0.2181 -0.2181 6.7992 6.7992 7.0552 7.0552 8.9667 8.9667 9.4727 9.4727 14.0511 14.0511 14.4065 14.4065 22.3849 22.3849 22.4014 22.4014 24.2265 24.2265 24.3760 24.3760 27.2026 27.2026 k = 0.2762 0.4784 0.3101 ( 3112 PWs) bands (ev): -0.2642 -0.2642 -0.2639 -0.2639 6.8294 6.8294 7.0728 7.0728 9.0733 9.0733 9.5700 9.5700 14.0180 14.0180 14.3739 14.3739 22.3901 22.3901 22.4018 22.4018 24.3123 24.3123 24.4670 24.4670 27.0705 27.0705 k = 0.2714 0.4701 0.3101 ( 3116 PWs) bands (ev): -0.3139 -0.3139 -0.3135 -0.3135 6.8660 6.8660 7.0980 7.0980 9.1824 9.1824 9.6715 9.6715 13.9824 13.9824 14.3389 14.3389 22.3998 22.3998 22.4061 22.4061 24.3987 24.3987 24.5594 24.5594 26.9454 26.9454 k = 0.2667 0.4619 0.3101 ( 3112 PWs) bands (ev): -0.3672 -0.3672 -0.3667 -0.3667 6.9093 6.9093 7.1309 7.1309 9.2939 9.2939 9.7767 9.7767 13.9445 13.9445 14.3018 14.3018 22.4139 22.4139 22.4143 22.4143 24.4854 24.4854 24.6530 24.6530 26.8282 26.8282 k = 0.2619 0.4536 0.3101 ( 3120 PWs) bands (ev): -0.4240 -0.4240 -0.4234 -0.4234 6.9591 6.9591 7.1714 7.1714 9.4074 9.4074 9.8853 9.8853 13.9045 13.9045 14.2628 14.2628 22.4262 22.4262 22.4320 22.4320 24.5711 24.5711 24.7465 24.7465 26.7199 26.7199 k = 0.2571 0.4454 0.3101 ( 3120 PWs) bands (ev): -0.4839 -0.4839 -0.4832 -0.4832 7.0155 7.0155 7.2194 7.2194 9.5226 9.5226 9.9970 9.9970 13.8626 13.8626 14.2223 14.2223 22.4414 22.4414 22.4538 22.4538 24.6549 24.6549 24.8390 24.8390 26.6217 26.6217 k = 0.2524 0.4371 0.3101 ( 3120 PWs) bands (ev): -0.5467 -0.5467 -0.5460 -0.5460 7.0784 7.0784 7.2747 7.2747 9.6394 9.6394 10.1115 10.1115 13.8191 13.8191 14.1804 14.1804 22.4594 22.4594 22.4789 22.4789 24.7355 24.7355 24.9290 24.9290 26.5355 26.5355 k = 0.2476 0.4289 0.3101 ( 3120 PWs) bands (ev): -0.6122 -0.6122 -0.6114 -0.6114 7.1477 7.1477 7.3371 7.3371 9.7575 9.7575 10.2285 10.2285 13.7743 13.7743 14.1376 14.1376 22.4799 22.4799 22.5067 22.5067 24.8115 24.8115 25.0146 25.0146 26.4631 26.4631 k = 0.2429 0.4206 0.3101 ( 3120 PWs) bands (ev): -0.6801 -0.6801 -0.6793 -0.6793 7.2231 7.2231 7.4063 7.4063 9.8767 9.8767 10.3478 10.3478 13.7283 13.7283 14.0941 14.0941 22.5021 22.5021 22.5366 22.5366 24.8813 24.8813 25.0939 25.0939 26.4071 26.4071 k = 0.2381 0.4124 0.3101 ( 3120 PWs) bands (ev): -0.7502 -0.7502 -0.7493 -0.7493 7.3044 7.3044 7.4820 7.4820 9.9966 9.9966 10.4690 10.4690 13.6816 13.6816 14.0504 14.0504 22.5256 22.5256 22.5678 22.5678 24.9435 24.9435 25.1641 25.1641 26.3702 26.3702 k = 0.2333 0.4041 0.3101 ( 3120 PWs) bands (ev): -0.8221 -0.8221 -0.8212 -0.8212 7.3915 7.3915 7.5639 7.5639 10.1172 10.1172 10.5919 10.5919 13.6345 13.6345 14.0069 14.0069 22.5496 22.5496 22.5997 22.5997 24.9970 24.9970 25.2233 25.2233 26.3553 26.3553 k = 0.2286 0.3959 0.3101 ( 3116 PWs) bands (ev): -0.8956 -0.8956 -0.8947 -0.8947 7.4840 7.4840 7.6518 7.6518 10.2380 10.2380 10.7161 10.7161 13.5873 13.5873 13.9638 13.9638 22.5735 22.5735 22.6315 22.6315 25.0415 25.0415 25.2697 25.2697 26.3639 26.3639 k = 0.2238 0.3876 0.3101 ( 3116 PWs) bands (ev): -0.9705 -0.9705 -0.9695 -0.9695 7.5817 7.5817 7.7452 7.7452 10.3589 10.3589 10.8415 10.8415 13.5405 13.5405 13.9218 13.9218 22.5965 22.5965 22.6622 22.6622 25.0776 25.0776 25.3036 25.3036 26.3964 26.3964 k = 0.2190 0.3794 0.3101 ( 3118 PWs) bands (ev): -1.0464 -1.0464 -1.0455 -1.0455 7.6842 7.6842 7.8439 7.8439 10.4795 10.4795 10.9676 10.9676 13.4946 13.4946 13.8813 13.8813 22.6180 22.6180 22.6912 22.6912 25.1067 25.1067 25.3268 25.3268 26.4507 26.4507 k = 0.2143 0.3712 0.3101 ( 3122 PWs) bands (ev): -1.1232 -1.1232 -1.1223 -1.1223 7.7913 7.7913 7.9474 7.9474 10.5995 10.5995 11.0941 11.0941 13.4499 13.4499 13.8427 13.8427 22.6373 22.6373 22.7176 22.7176 25.1310 25.1310 25.3425 25.3425 26.5235 26.5235 k = 0.2095 0.3629 0.3101 ( 3130 PWs) bands (ev): -1.2007 -1.2007 -1.1997 -1.1997 7.9026 7.9026 8.0554 8.0554 10.7185 10.7185 11.2205 11.2205 13.4071 13.4071 13.8068 13.8068 22.6540 22.6540 22.7409 22.7409 25.1531 25.1531 25.3543 25.3543 26.6107 26.6107 k = 0.2048 0.3547 0.3101 ( 3134 PWs) bands (ev): -1.2785 -1.2785 -1.2776 -1.2776 8.0177 8.0177 8.1674 8.1674 10.8362 10.8362 11.3464 11.3464 13.3668 13.3668 13.7739 13.7739 22.6676 22.6676 22.7603 22.7603 25.1753 25.1753 25.3652 25.3652 26.7080 26.7080 k = 0.2000 0.3464 0.3101 ( 3138 PWs) bands (ev): -1.3565 -1.3565 -1.3556 -1.3556 8.1364 8.1364 8.2832 8.2832 10.9522 10.9522 11.4710 11.4710 13.3299 13.3299 13.7449 13.7449 22.6778 22.6778 22.7758 22.7758 25.1991 25.1991 25.3771 25.3771 26.8069 26.8070 k = 0.1952 0.3382 0.3101 ( 3124 PWs) bands (ev): -1.4345 -1.4345 -1.4336 -1.4336 8.2581 8.2581 8.4021 8.4021 11.0659 11.0659 11.5938 11.5938 13.2973 13.2973 13.7203 13.7203 22.6847 22.6847 22.7870 22.7870 25.2257 25.2257 25.3914 25.3914 26.8776 26.8778 k = 0.1905 0.3299 0.3101 ( 3124 PWs) bands (ev): -1.5122 -1.5122 -1.5114 -1.5114 8.3824 8.3824 8.5238 8.5238 11.1770 11.1770 11.7136 11.7136 13.2700 13.2700 13.7009 13.7009 22.6882 22.6882 22.7940 22.7940 25.2552 25.2552 25.4081 25.4081 26.8562 26.8562 k = 0.1857 0.3217 0.3101 ( 3116 PWs) bands (ev): -1.5896 -1.5896 -1.5889 -1.5889 8.5089 8.5089 8.6477 8.6477 11.2850 11.2850 11.8295 11.8295 13.2495 13.2495 13.6874 13.6874 22.6885 22.6885 22.7971 22.7971 25.2874 25.2874 25.4269 25.4269 26.8109 26.8109 k = 0.1810 0.3134 0.3101 ( 3112 PWs) bands (ev): -1.6665 -1.6665 -1.6658 -1.6658 8.6371 8.6371 8.7732 8.7732 11.3894 11.3894 11.9400 11.9400 13.2374 13.2374 13.6805 13.6805 22.6862 22.6862 22.7968 22.7968 25.3211 25.3211 25.4463 25.4463 26.7701 26.7701 k = 0.1762 0.3052 0.3101 ( 3112 PWs) bands (ev): -1.7427 -1.7427 -1.7420 -1.7420 8.7665 8.7665 8.8998 8.8998 11.4901 11.4901 12.0435 12.0435 13.2356 13.2356 13.6809 13.6809 22.6816 22.6816 22.7937 22.7937 25.3544 25.3544 25.4647 25.4647 26.7385 26.7385 k = 0.1714 0.2969 0.3101 ( 3110 PWs) bands (ev): -1.8181 -1.8181 -1.8174 -1.8174 8.8964 8.8964 9.0268 9.0268 11.5866 11.5866 12.1384 12.1384 13.2460 13.2460 13.6893 13.6893 22.6755 22.6755 22.7884 22.7884 25.3853 25.3853 25.4802 25.4802 26.7186 26.7186 k = 0.1667 0.2887 0.3101 ( 3106 PWs) bands (ev): -1.8924 -1.8924 -1.8918 -1.8918 9.0261 9.0261 9.1534 9.1534 11.6791 11.6791 12.2231 12.2231 13.2706 13.2706 13.7062 13.7062 22.6685 22.6685 22.7817 22.7817 25.4113 25.4113 25.4907 25.4907 26.7124 26.7124 k = 0.1619 0.2804 0.3101 ( 3102 PWs) bands (ev): -1.9657 -1.9657 -1.9651 -1.9651 9.1550 9.1550 9.2788 9.2788 11.7676 11.7676 12.2968 12.2968 13.3106 13.3106 13.7319 13.7319 22.6612 22.6612 22.7743 22.7743 25.4303 25.4303 25.4947 25.4947 26.7215 26.7215 k = 0.1571 0.2722 0.3101 ( 3102 PWs) bands (ev): -2.0378 -2.0378 -2.0372 -2.0372 9.2822 9.2822 9.4021 9.4021 11.8526 11.8526 12.3599 12.3599 13.3661 13.3661 13.7665 13.7665 22.6544 22.6544 22.7672 22.7672 25.4408 25.4408 25.4912 25.4912 26.7463 26.7463 k = 0.1524 0.2639 0.3101 ( 3102 PWs) bands (ev): -2.1086 -2.1086 -2.1080 -2.1080 9.4069 9.4069 9.5224 9.5224 11.9348 11.9348 12.4140 12.4140 13.4361 13.4361 13.8100 13.8100 22.6487 22.6487 22.7609 22.7609 25.4420 25.4420 25.4801 25.4801 26.7867 26.7867 k = 0.1476 0.2557 0.3101 ( 3098 PWs) bands (ev): -2.1779 -2.1779 -2.1774 -2.1774 9.5281 9.5281 9.6387 9.6387 12.0154 12.0154 12.4617 12.4617 13.5185 13.5185 13.8619 13.8619 22.6448 22.6448 22.7562 22.7562 25.4342 25.4342 25.4619 25.4619 26.8411 26.8411 k = 0.1429 0.2474 0.3101 ( 3098 PWs) bands (ev): -2.2457 -2.2457 -2.2453 -2.2453 9.6449 9.6449 9.7498 9.7498 12.0955 12.0955 12.5061 12.5061 13.6108 13.6108 13.9217 13.9217 22.6433 22.6433 22.7537 22.7537 25.4181 25.4181 25.4373 25.4373 26.9070 26.9070 k = 0.1381 0.2392 0.3101 ( 3098 PWs) bands (ev): -2.3120 -2.3120 -2.3116 -2.3116 9.7561 9.7561 9.8547 9.8547 12.1766 12.1766 12.5502 12.5502 13.7106 13.7106 13.9886 13.9886 22.6449 22.6449 22.7542 22.7542 25.3952 25.3952 25.4077 25.4077 26.9813 26.9813 k = 0.1333 0.2309 0.3101 ( 3094 PWs) bands (ev): -2.3766 -2.3766 -2.3762 -2.3762 9.8609 9.8609 9.9524 9.9524 12.2602 12.2602 12.5969 12.5969 13.8158 13.8158 14.0618 14.0618 22.6499 22.6499 22.7580 22.7580 25.3669 25.3669 25.3741 25.3741 27.0605 27.0605 k = 0.1286 0.2227 0.3101 ( 3098 PWs) bands (ev): -2.4394 -2.4394 -2.4391 -2.4391 9.9582 9.9582 10.0421 10.0421 12.3476 12.3476 12.6484 12.6484 13.9244 13.9244 14.1402 14.1402 22.6590 22.6590 22.7657 22.7657 25.3342 25.3342 25.3373 25.3373 27.1400 27.1400 k = 0.1238 0.2144 0.3101 ( 3098 PWs) bands (ev): -2.5004 -2.5004 -2.5001 -2.5001 10.0472 10.0472 10.1231 10.1231 12.4401 12.4401 12.7066 12.7066 14.0351 14.0351 14.2229 14.2229 22.6724 22.6724 22.7777 22.7777 25.2983 25.2983 25.2986 25.2986 27.2152 27.2152 k = 0.1190 0.2062 0.3101 ( 3090 PWs) bands (ev): -2.5596 -2.5596 -2.5593 -2.5593 10.1274 10.1274 10.1949 10.1949 12.5385 12.5385 12.7727 12.7727 14.1467 14.1467 14.3091 14.3091 22.6908 22.6908 22.7945 22.7945 25.2579 25.2579 25.2607 25.2607 27.2801 27.2801 k = 0.1143 0.1979 0.3101 ( 3090 PWs) bands (ev): -2.6168 -2.6168 -2.6165 -2.6165 10.1984 10.1984 10.2576 10.2576 12.6433 12.6433 12.8475 12.8475 14.2584 14.2584 14.3977 14.3977 22.7143 22.7143 22.8162 22.8162 25.2166 25.2166 25.2213 25.2213 27.3281 27.3281 k = 0.1095 0.1897 0.3101 ( 3094 PWs) bands (ev): -2.6720 -2.6720 -2.6718 -2.6718 10.2601 10.2601 10.3111 10.3111 12.7546 12.7546 12.9311 12.9311 14.3694 14.3694 14.4881 14.4881 22.7433 22.7433 22.8433 22.8433 25.1747 25.1747 25.1811 25.1811 27.3521 27.3521 k = 0.1048 0.1815 0.3101 ( 3094 PWs) bands (ev): -2.7251 -2.7251 -2.7249 -2.7249 10.3126 10.3126 10.3561 10.3561 12.8720 12.8720 13.0235 13.0235 14.4792 14.4792 14.5796 14.5796 22.7778 22.7778 22.8757 22.8757 25.1327 25.1327 25.1403 25.1403 27.3456 27.3456 k = 0.1000 0.1732 0.3101 ( 3094 PWs) bands (ev): -2.7762 -2.7762 -2.7760 -2.7760 10.3566 10.3566 10.3930 10.3930 12.9951 12.9951 13.1239 13.1239 14.5874 14.5874 14.6715 14.6715 22.8181 22.8181 22.9137 22.9137 25.0908 25.0908 25.0995 25.0995 27.3049 27.3049 k = 0.0952 0.1650 0.3101 ( 3092 PWs) bands (ev): -2.8252 -2.8252 -2.8250 -2.8250 10.3926 10.3926 10.4226 10.4226 13.1229 13.1229 13.2315 13.2315 14.6936 14.6936 14.7635 14.7635 22.8641 22.8641 22.9572 22.9572 25.0492 25.0492 25.0588 25.0588 27.2298 27.2298 k = 0.0905 0.1567 0.3101 ( 3096 PWs) bands (ev): -2.8719 -2.8719 -2.8718 -2.8718 10.4213 10.4213 10.4459 10.4459 13.2544 13.2544 13.3452 13.3452 14.7977 14.7977 14.8550 14.8550 22.9158 22.9158 23.0062 23.0062 25.0082 25.0082 25.0184 25.0184 27.1242 27.1242 k = 0.0857 0.1485 0.3101 ( 3096 PWs) bands (ev): -2.9165 -2.9165 -2.9164 -2.9164 10.4437 10.4437 10.4635 10.4635 13.3883 13.3883 13.4635 13.4635 14.8994 14.8994 14.9458 14.9458 22.9730 22.9730 23.0604 23.0604 24.9679 24.9679 24.9786 24.9786 26.9945 26.9945 k = 0.0810 0.1402 0.3101 ( 3096 PWs) bands (ev): -2.9589 -2.9589 -2.9588 -2.9588 10.4607 10.4607 10.4765 10.4765 13.5234 13.5234 13.5850 13.5850 14.9988 14.9988 15.0356 15.0356 23.0353 23.0353 23.1194 23.1194 24.9286 24.9286 24.9397 24.9397 26.8477 26.8477 k = 0.0762 0.1320 0.3101 ( 3090 PWs) bands (ev): -2.9989 -2.9989 -2.9988 -2.9988 10.4730 10.4730 10.4854 10.4854 13.6584 13.6584 13.7081 13.7081 15.0957 15.0957 15.1244 15.1244 23.1021 23.1021 23.1825 23.1825 24.8906 24.8906 24.9020 24.9020 26.6906 26.6906 k = 0.0714 0.1237 0.3101 ( 3092 PWs) bands (ev): -3.0367 -3.0367 -3.0366 -3.0366 10.4814 10.4814 10.4911 10.4911 13.7918 13.7918 13.8315 13.8315 15.1901 15.1901 15.2120 15.2120 23.1723 23.1723 23.2487 23.2487 24.8543 24.8543 24.8659 24.8659 26.5290 26.5290 k = 0.0667 0.1155 0.3101 ( 3092 PWs) bands (ev): -3.0721 -3.0721 -3.0721 -3.0721 10.4866 10.4866 10.4941 10.4941 13.9223 13.9223 13.9534 13.9534 15.2822 15.2822 15.2983 15.2983 23.2448 23.2448 23.3165 23.3165 24.8204 24.8204 24.8322 24.8322 26.3679 26.3679 k = 0.0619 0.1072 0.3101 ( 3092 PWs) bands (ev): -3.1052 -3.1052 -3.1052 -3.1052 10.4893 10.4893 10.4950 10.4950 14.0484 14.0484 14.0723 14.0723 15.3719 15.3719 15.3834 15.3834 23.3178 23.3178 23.3842 23.3842 24.7902 24.7902 24.8022 24.8022 26.2114 26.2114 k = 0.0571 0.0990 0.3101 ( 3096 PWs) bands (ev): -3.1359 -3.1359 -3.1359 -3.1359 10.4900 10.4900 10.4943 10.4943 14.1689 14.1689 14.1868 14.1868 15.4592 15.4592 15.4670 15.4670 23.3888 23.3888 23.4492 23.4492 24.7654 24.7654 24.7778 24.7778 26.0629 26.0629 k = 0.0524 0.0907 0.3101 ( 3100 PWs) bands (ev): -3.1643 -3.1643 -3.1642 -3.1642 10.4892 10.4892 10.4923 10.4923 14.2825 14.2825 14.2956 14.2956 15.5440 15.5440 15.5490 15.5490 23.4547 23.4547 23.5082 23.5082 24.7484 24.7484 24.7616 24.7616 25.9251 25.9251 k = 0.0476 0.0825 0.3101 ( 3092 PWs) bands (ev): -3.1902 -3.1902 -3.1902 -3.1902 10.4874 10.4874 10.4896 10.4896 14.3880 14.3880 14.3973 14.3973 15.6262 15.6262 15.6291 15.6291 23.5118 23.5118 23.5575 23.5575 24.7426 24.7426 24.7571 24.7571 25.8003 25.8003 k = 0.0429 0.0742 0.3101 ( 3098 PWs) bands (ev): -3.2137 -3.2137 -3.2137 -3.2137 10.4847 10.4847 10.4863 10.4863 14.4846 14.4846 14.4909 14.4909 15.7052 15.7052 15.7066 15.7066 23.5563 23.5563 23.5933 23.5933 24.7516 24.7516 24.7679 24.7679 25.6898 25.6898 k = 0.0381 0.0660 0.3101 ( 3098 PWs) bands (ev): -3.2348 -3.2348 -3.2347 -3.2347 10.4817 10.4817 10.4828 10.4828 14.5715 14.5715 14.5757 14.5757 15.7805 15.7805 15.7810 15.7810 23.5851 23.5851 23.6134 23.6134 24.7783 24.7783 24.7967 24.7967 25.5942 25.5942 k = 0.0333 0.0577 0.3101 ( 3098 PWs) bands (ev): -3.2534 -3.2534 -3.2534 -3.2534 10.4785 10.4785 10.4792 10.4792 14.6483 14.6483 14.6509 14.6509 15.8510 15.8510 15.8511 15.8511 23.5974 23.5974 23.6175 23.6175 24.8240 24.8240 24.8439 24.8439 25.5136 25.5136 k = 0.0286 0.0495 0.3101 ( 3098 PWs) bands (ev): -3.2695 -3.2695 -3.2695 -3.2695 10.4753 10.4753 10.4757 10.4757 14.7146 14.7146 14.7161 14.7161 15.9158 15.9158 15.9159 15.9159 23.5950 23.5950 23.6081 23.6081 24.8867 24.8867 24.9073 24.9073 25.4475 25.4475 k = 0.0238 0.0412 0.3101 ( 3096 PWs) bands (ev): -3.2832 -3.2832 -3.2832 -3.2832 10.4723 10.4723 10.4726 10.4726 14.7704 14.7704 14.7712 14.7712 15.9737 15.9737 15.9738 15.9738 23.5818 23.5818 23.5895 23.5895 24.9622 24.9622 24.9820 24.9820 25.3955 25.3955 k = 0.0190 0.0330 0.3101 ( 3106 PWs) bands (ev): -3.2944 -3.2944 -3.2944 -3.2944 10.4697 10.4697 10.4698 10.4698 14.8158 14.8158 14.8162 14.8162 16.0234 16.0234 16.0235 16.0235 23.5625 23.5625 23.5665 23.5665 25.0433 25.0433 25.0607 25.0607 25.3572 25.3572 k = 0.0143 0.0247 0.3101 ( 3110 PWs) bands (ev): -3.3031 -3.3031 -3.3031 -3.3031 10.4675 10.4675 10.4676 10.4676 14.8508 14.8508 14.8510 14.8510 16.0637 16.0637 16.0638 16.0638 23.5421 23.5421 23.5438 23.5438 25.1206 25.1206 25.1336 25.1336 25.3337 25.3338 k = 0.0095 0.0165 0.3101 ( 3110 PWs) bands (ev): -3.3094 -3.3094 -3.3094 -3.3094 10.4659 10.4659 10.4660 10.4660 14.8757 14.8757 14.8757 14.8757 16.0934 16.0934 16.0934 16.0934 23.5245 23.5245 23.5250 23.5250 25.1810 25.1810 25.1875 25.1875 25.3276 25.3276 k = 0.0048 0.0082 0.3101 ( 3122 PWs) bands (ev): -3.3131 -3.3131 -3.3131 -3.3131 10.4650 10.4650 10.4650 10.4650 14.8905 14.8905 14.8905 14.8905 16.1116 16.1116 16.1116 16.1116 23.5127 23.5127 23.5127 23.5127 25.2129 25.2129 25.2140 25.2140 25.3362 25.3362 k = 0.0000 0.0000 0.3101 ( 3134 PWs) bands (ev): -3.3144 -3.3144 -3.3144 -3.3144 10.4646 10.4646 10.4646 10.4646 14.8954 14.8954 14.8954 14.8954 16.1177 16.1177 16.1177 16.1177 23.5084 23.5084 23.5084 23.5084 25.2207 25.2207 25.2207 25.2207 25.3423 25.3423 k = 0.5000 0.2887 0.3101 ( 3120 PWs) bands (ev): -0.4741 -0.4741 -0.4741 -0.4741 5.9559 5.9559 5.9559 5.9559 12.5875 12.5875 12.5875 12.5875 13.6338 13.6338 13.6338 13.6338 20.8144 20.8144 20.8144 20.8144 21.6158 21.6158 21.6158 21.6158 29.1363 29.1363 k = 0.5000 0.2887 0.3007 ( 3124 PWs) bands (ev): -0.5104 -0.5104 -0.4381 -0.4381 5.9171 5.9171 5.9991 5.9991 12.5142 12.5142 12.6549 12.6549 13.5492 13.5492 13.7158 13.7158 20.7673 20.7673 20.8230 20.8230 21.5836 21.5836 21.7035 21.7035 28.9247 28.9247 k = 0.5000 0.2887 0.2913 ( 3124 PWs) bands (ev): -0.5468 -0.5468 -0.4023 -0.4023 5.8827 5.8827 6.0464 6.0464 12.4357 12.4357 12.7150 12.7150 13.4649 13.4649 13.7936 13.7936 20.6952 20.6952 20.7910 20.7910 21.6100 21.6100 21.8326 21.8326 28.7155 28.7155 k = 0.5000 0.2887 0.2819 ( 3128 PWs) bands (ev): -0.5832 -0.5832 -0.3671 -0.3671 5.8529 5.8529 6.0978 6.0978 12.3522 12.3522 12.7652 12.7652 13.3845 13.3845 13.8657 13.8657 20.6100 20.6100 20.7318 20.7318 21.6821 21.6821 21.9902 21.9902 28.5087 28.5087 k = 0.5000 0.2887 0.2725 ( 3124 PWs) bands (ev): -0.6195 -0.6195 -0.3324 -0.3324 5.8277 5.8277 6.1531 6.1531 12.2637 12.2637 12.8008 12.8008 13.3137 13.3137 13.9312 13.9312 20.5190 20.5190 20.6623 20.6623 21.7839 21.7839 22.1683 22.1683 28.3049 28.3049 k = 0.5000 0.2887 0.2631 ( 3126 PWs) bands (ev): -0.6556 -0.6556 -0.2984 -0.2984 5.8072 5.8072 6.2122 6.2122 12.1699 12.1699 12.8151 12.8151 13.2602 13.2602 13.9896 13.9896 20.4262 20.4262 20.5937 20.5937 21.9046 21.9046 22.3621 22.3621 28.1039 28.1039 k = 0.5000 0.2887 0.2537 ( 3126 PWs) bands (ev): -0.6913 -0.6913 -0.2652 -0.2652 5.7916 5.7916 6.2747 6.2747 12.0706 12.0706 12.8019 12.8019 13.2305 13.2305 14.0410 14.0410 20.3338 20.3338 20.5328 20.5328 22.0378 22.0378 22.5685 22.5685 27.9064 27.9064 k = 0.5000 0.2887 0.2443 ( 3122 PWs) bands (ev): -0.7266 -0.7266 -0.2328 -0.2328 5.7808 5.7808 6.3407 6.3407 11.9657 11.9657 12.7625 12.7625 13.2235 13.2235 14.0856 14.0856 20.2431 20.2431 20.4831 20.4831 22.1799 22.1799 22.7857 22.7857 27.7122 27.7122 k = 0.5000 0.2887 0.2349 ( 3118 PWs) bands (ev): -0.7614 -0.7614 -0.2014 -0.2014 5.7750 5.7750 6.4098 6.4098 11.8550 11.8550 12.7057 12.7057 13.2300 13.2300 14.1244 14.1244 20.1549 20.1549 20.4468 20.4468 22.3289 22.3289 23.0122 23.0122 27.5217 27.5217 k = 0.5000 0.2887 0.2255 ( 3110 PWs) bands (ev): -0.7956 -0.7956 -0.1711 -0.1711 5.7740 5.7740 6.4820 6.4820 11.7388 11.7388 12.6404 12.6404 13.2402 13.2402 14.1588 14.1588 20.0697 20.0697 20.4246 20.4246 22.4831 22.4831 23.2469 23.2469 27.3354 27.3354 k = 0.5000 0.2887 0.2161 ( 3118 PWs) bands (ev): -0.8290 -0.8290 -0.1419 -0.1419 5.7780 5.7780 6.5568 6.5568 11.6175 11.6175 12.5725 12.5725 13.2472 13.2472 14.1904 14.1904 19.9876 19.9876 20.4170 20.4170 22.6412 22.6412 23.4889 23.4889 27.1531 27.1531 k = 0.5000 0.2887 0.2067 ( 3118 PWs) bands (ev): -0.8617 -0.8617 -0.1139 -0.1139 5.7868 5.7868 6.6342 6.6342 11.4915 11.4915 12.5052 12.5052 13.2464 13.2464 14.2211 14.2211 19.9088 19.9088 20.4239 20.4239 22.8022 22.8022 23.7377 23.7377 26.9754 26.9754 k = 0.5000 0.2887 0.1973 ( 3124 PWs) bands (ev): -0.8934 -0.8934 -0.0872 -0.0872 5.8005 5.8005 6.7138 6.7138 11.3616 11.3616 12.4401 12.4401 13.2351 13.2351 14.2525 14.2525 19.8336 19.8336 20.4449 20.4449 22.9647 22.9647 23.9925 23.9925 26.8025 26.8025 k = 0.5000 0.2887 0.1879 ( 3124 PWs) bands (ev): -0.9242 -0.9242 -0.0617 -0.0617 5.8189 5.8189 6.7953 6.7953 11.2287 11.2287 12.3781 12.3781 13.2117 13.2117 14.2859 14.2859 19.7619 19.7619 20.4792 20.4792 23.1275 23.1275 24.2529 24.2529 26.6347 26.6347 k = 0.5000 0.2887 0.1785 ( 3128 PWs) bands (ev): -0.9539 -0.9539 -0.0376 -0.0376 5.8419 5.8419 6.8785 6.8785 11.0935 11.0935 12.3195 12.3195 13.1758 13.1758 14.3221 14.3221 19.6938 19.6938 20.5261 20.5261 23.2886 23.2886 24.5185 24.5185 26.4722 26.4722 k = 0.5000 0.2887 0.1691 ( 3126 PWs) bands (ev): -0.9825 -0.9825 -0.0149 -0.0149 5.8693 5.8693 6.9630 6.9630 10.9570 10.9570 12.2644 12.2644 13.1278 13.1278 14.3612 14.3612 19.6294 19.6294 20.5845 20.5845 23.4464 23.4464 24.7887 24.7887 26.3154 26.3154 k = 0.5000 0.2887 0.1597 ( 3122 PWs) bands (ev): -1.0099 -1.0099 0.0065 0.0065 5.9011 5.9011 7.0483 7.0483 10.8201 10.8201 12.2128 12.2128 13.0687 13.0687 14.4031 14.4031 19.5685 19.5685 20.6535 20.6535 23.5980 23.5980 25.0632 25.0632 26.1646 26.1646 k = 0.5000 0.2887 0.1503 ( 3122 PWs) bands (ev): -1.0361 -1.0361 0.0264 0.0264 5.9368 5.9368 7.1342 7.1342 10.6835 10.6835 12.1647 12.1647 13.0000 13.0000 14.4471 14.4471 19.5113 19.5113 20.7319 20.7319 23.7405 23.7405 25.3417 25.3417 26.0200 26.0200 k = 0.5000 0.2887 0.1410 ( 3112 PWs) bands (ev): -1.0609 -1.0609 0.0450 0.0450 5.9763 5.9763 7.2200 7.2200 10.5481 10.5481 12.1199 12.1199 12.9233 12.9233 14.4926 14.4926 19.4576 19.4576 20.8187 20.8187 23.8701 23.8701 25.6238 25.6238 25.8823 25.8823 k = 0.5000 0.2887 0.1316 ( 3108 PWs) bands (ev): -1.0844 -1.0844 0.0622 0.0622 6.0191 6.0191 7.3053 7.3053 10.4149 10.4149 12.0785 12.0785 12.8404 12.8404 14.5388 14.5388 19.4075 19.4075 20.9128 20.9128 23.9826 23.9826 25.7497 25.7497 25.9108 25.9108 k = 0.5000 0.2887 0.1222 ( 3110 PWs) bands (ev): -1.1065 -1.1065 0.0780 0.0780 6.0650 6.0650 7.3894 7.3894 10.2846 10.2846 12.0404 12.0404 12.7529 12.7529 14.5849 14.5849 19.3610 19.3610 21.0131 21.0131 24.0736 24.0736 25.6263 25.6263 26.1987 26.1987 k = 0.5000 0.2887 0.1128 ( 3110 PWs) bands (ev): -1.1271 -1.1271 0.0924 0.0924 6.1133 6.1133 7.4717 7.4717 10.1582 10.1582 12.0055 12.0055 12.6626 12.6626 14.6303 14.6303 19.3181 19.3181 21.1186 21.1186 24.1395 24.1395 25.5098 25.5098 26.4899 26.4899 k = 0.5000 0.2887 0.1034 ( 3102 PWs) bands (ev): -1.1463 -1.1463 0.1056 0.1056 6.1635 6.1635 7.5513 7.5513 10.0366 10.0366 11.9737 11.9737 12.5710 12.5710 14.6744 14.6744 19.2786 19.2786 21.2283 21.2283 24.1777 24.1777 25.4011 25.4011 26.7838 26.7838 k = 0.5000 0.2887 0.0940 ( 3102 PWs) bands (ev): -1.1639 -1.1639 0.1174 0.1174 6.2150 6.2150 7.6275 7.6275 9.9208 9.9208 11.9451 11.9451 12.4797 12.4797 14.7166 14.7166 19.2427 19.2427 21.3410 21.3410 24.1877 24.1877 25.3005 25.3005 27.0797 27.0797 k = 0.5000 0.2887 0.0846 ( 3098 PWs) bands (ev): -1.1799 -1.1799 0.1280 0.1280 6.2670 6.2670 7.6993 7.6993 9.8119 9.8119 11.9197 11.9197 12.3903 12.3903 14.7563 14.7563 19.2102 19.2102 21.4555 21.4555 24.1715 24.1715 25.2083 25.2083 27.2987 27.2987 k = 0.5000 0.2887 0.0752 ( 3096 PWs) bands (ev): -1.1943 -1.1943 0.1373 0.1373 6.3185 6.3185 7.7657 7.7657 9.7110 9.7110 11.8974 11.8974 12.3041 12.3041 14.7931 14.7931 19.1812 19.1812 21.5705 21.5705 24.1327 24.1327 25.1250 25.1250 27.4162 27.4162 k = 0.5000 0.2887 0.0658 ( 3098 PWs) bands (ev): -1.2071 -1.2071 0.1455 0.1455 6.3686 6.3686 7.8259 7.8259 9.6192 9.6192 11.8786 11.8786 12.2226 12.2226 14.8266 14.8266 19.1557 19.1557 21.6845 21.6845 24.0765 24.0765 25.0507 25.0507 27.5577 27.5577 k = 0.5000 0.2887 0.0564 ( 3102 PWs) bands (ev): -1.2182 -1.2182 0.1525 0.1525 6.4160 6.4160 7.8788 7.8788 9.5378 9.5378 11.8632 11.8632 12.1471 12.1471 14.8563 14.8563 19.1335 19.1335 21.7953 21.7953 24.0083 24.0083 24.9857 24.9857 27.7175 27.7175 k = 0.5000 0.2887 0.0470 ( 3100 PWs) bands (ev): -1.2276 -1.2276 0.1583 0.1583 6.4596 6.4596 7.9238 7.9238 9.4676 9.4676 11.8515 11.8515 12.0788 12.0788 14.8821 14.8821 19.1148 19.1148 21.9007 21.9007 23.9338 23.9338 24.9303 24.9303 27.8894 27.8894 k = 0.5000 0.2887 0.0376 ( 3100 PWs) bands (ev): -1.2354 -1.2354 0.1631 0.1631 6.4978 6.4978 7.9603 7.9603 9.4096 9.4096 11.8438 11.8438 12.0187 12.0187 14.9035 14.9035 19.0996 19.0996 21.9973 21.9973 23.8592 23.8592 24.8847 24.8847 28.0657 28.0657 k = 0.5000 0.2887 0.0282 ( 3100 PWs) bands (ev): -1.2414 -1.2414 0.1667 0.1667 6.5294 6.5294 7.9883 7.9883 9.3643 9.3643 11.8407 11.8407 11.9678 11.9678 14.9204 14.9204 19.0877 19.0877 22.0809 22.0809 23.7905 23.7905 24.8490 24.8490 28.2363 28.2363 k = 0.5000 0.2887 0.0188 ( 3098 PWs) bands (ev): -1.2458 -1.2458 0.1694 0.1694 6.5531 6.5531 8.0079 8.0079 9.3319 9.3319 11.8425 11.8425 11.9264 11.9264 14.9327 14.9327 19.0792 19.0792 22.1467 22.1467 23.7345 23.7345 24.8234 24.8234 28.3869 28.3869 k = 0.5000 0.2887 0.0094 ( 3106 PWs) bands (ev): -1.2484 -1.2484 0.1709 0.1709 6.5678 6.5678 8.0194 8.0194 9.3125 9.3125 11.8496 11.8496 11.8952 11.8952 14.9400 14.9400 19.0741 19.0741 22.1891 22.1891 23.6975 23.6975 24.8081 24.8081 28.4949 28.4949 k = 0.5000 0.2887-0.0000 ( 3106 PWs) bands (ev): -1.2492 -1.2492 0.1714 0.1714 6.5727 6.5727 8.0232 8.0232 9.3061 9.3061 11.8569 11.8569 11.8798 11.8798 14.9425 14.9425 19.0724 19.0724 22.2038 22.2038 23.6845 23.6845 24.8029 24.8029 28.5353 28.5353 k = 0.3333 0.5774-0.0000 ( 3120 PWs) bands (ev): -0.1421 -0.1421 -0.1252 -0.1252 7.0660 7.0660 8.5293 8.5293 9.4027 9.4027 10.3533 10.3533 10.9459 10.9459 11.1743 11.1743 18.7476 18.7476 27.4219 27.4219 27.5834 27.5834 27.8266 27.8266 28.5449 28.5450 k = 0.3333 0.5774 0.0094 ( 3120 PWs) bands (ev): -0.1417 -0.1417 -0.1249 -0.1249 7.0672 7.0672 8.5214 8.5214 9.3879 9.3879 10.3600 10.3600 10.9564 10.9564 11.1817 11.1817 18.7537 18.7537 27.4063 27.4063 27.5802 27.5802 27.8101 27.8101 28.5400 28.5400 k = 0.3333 0.5774 0.0188 ( 3117 PWs) bands (ev): -0.1407 -0.1407 -0.1240 -0.1240 7.0707 7.0707 8.4980 8.4980 9.3458 9.3458 10.3771 10.3771 10.9873 10.9873 11.2047 11.2047 18.7719 18.7719 27.3596 27.3596 27.5667 27.5667 27.7659 27.7659 28.5266 28.5266 k = 0.3333 0.5774 0.0282 ( 3117 PWs) bands (ev): -0.1391 -0.1391 -0.1225 -0.1225 7.0764 7.0764 8.4604 8.4604 9.2820 9.2820 10.3977 10.3977 11.0375 11.0375 11.2446 11.2446 18.8022 18.8022 27.2822 27.2822 27.5256 27.5256 27.7141 27.7141 28.5082 28.5082 k = 0.3333 0.5774 0.0376 ( 3117 PWs) bands (ev): -0.1368 -0.1368 -0.1204 -0.1204 7.0845 7.0845 8.4103 8.4103 9.2027 9.2027 10.4143 10.4143 11.1051 11.1051 11.3028 11.3028 18.8444 18.8444 27.1753 27.1753 27.4323 27.4323 27.6836 27.6836 28.4889 28.4889 k = 0.3333 0.5774 0.0470 ( 3117 PWs) bands (ev): -0.1338 -0.1338 -0.1178 -0.1178 7.0947 7.0947 8.3499 8.3499 9.1132 9.1132 10.4217 10.4217 11.1879 11.1879 11.3795 11.3795 18.8983 18.8983 27.0415 27.0415 27.2913 27.2913 27.6754 27.6754 28.4720 28.4720 k = 0.3333 0.5774 0.0564 ( 3105 PWs) bands (ev): -0.1303 -0.1303 -0.1146 -0.1146 7.1072 7.1072 8.2812 8.2812 9.0174 9.0174 10.4175 10.4175 11.2838 11.2838 11.4735 11.4735 18.9635 18.9635 26.8844 26.8844 27.1193 27.1193 27.6780 27.6780 28.4595 28.4595 k = 0.3333 0.5774 0.0658 ( 3108 PWs) bands (ev): -0.1261 -0.1261 -0.1108 -0.1108 7.1219 7.1219 8.2062 8.2062 8.9183 8.9183 10.4015 10.4015 11.3908 11.3908 11.5822 11.5822 19.0398 19.0398 26.7080 26.7080 26.9266 26.9266 27.6859 27.6859 28.4517 28.4517 k = 0.3333 0.5774 0.0752 ( 3105 PWs) bands (ev): -0.1214 -0.1214 -0.1066 -0.1066 7.1386 7.1386 8.1266 8.1266 8.8177 8.8177 10.3747 10.3747 11.5070 11.5070 11.7030 11.7030 19.1267 19.1267 26.5164 26.5164 26.7196 26.7196 27.6970 27.6970 28.4488 28.4488 k = 0.3333 0.5774 0.0846 ( 3105 PWs) bands (ev): -0.1162 -0.1162 -0.1019 -0.1019 7.1573 7.1573 8.0439 8.0439 8.7172 8.7172 10.3386 10.3386 11.6308 11.6308 11.8334 11.8334 19.2239 19.2239 26.3131 26.3131 26.5022 26.5022 27.7100 27.7100 28.4504 28.4504 k = 0.3333 0.5774 0.0940 ( 3105 PWs) bands (ev): -0.1106 -0.1106 -0.0968 -0.0968 7.1779 7.1779 7.9594 7.9594 8.6180 8.6180 10.2945 10.2945 11.7607 11.7607 11.9710 11.9710 19.3310 19.3310 26.1013 26.1013 26.2777 26.2777 27.7240 27.7240 28.4559 28.4559 k = 0.3333 0.5774 0.1034 ( 3099 PWs) bands (ev): -0.1045 -0.1045 -0.0914 -0.0914 7.2002 7.2002 7.8741 7.8741 8.5209 8.5209 10.2438 10.2438 11.8956 11.8956 12.1142 12.1142 19.4474 19.4474 25.8838 25.8838 26.0488 26.0488 27.7381 27.7381 28.4649 28.4649 k = 0.3333 0.5774 0.1128 ( 3096 PWs) bands (ev): -0.0980 -0.0980 -0.0855 -0.0855 7.2240 7.2240 7.7890 7.7890 8.4268 8.4268 10.1873 10.1873 12.0343 12.0343 12.2615 12.2615 19.5730 19.5730 25.6626 25.6626 25.8173 25.8173 27.7505 27.7505 28.4768 28.4768 k = 0.3333 0.5774 0.1222 ( 3090 PWs) bands (ev): -0.0912 -0.0912 -0.0794 -0.0794 7.2490 7.2490 7.7047 7.7047 8.3364 8.3364 10.1261 10.1261 12.1759 12.1759 12.4116 12.4116 19.7071 19.7071 25.4397 25.4397 25.5849 25.5849 27.7589 27.7589 28.4915 28.4915 k = 0.3333 0.5774 0.1316 ( 3090 PWs) bands (ev): -0.0842 -0.0842 -0.0731 -0.0731 7.2748 7.2748 7.6218 7.6218 8.2503 8.2503 10.0609 10.0609 12.3194 12.3194 12.5637 12.5637 19.8494 19.8494 25.2166 25.2166 25.3530 25.3530 27.7581 27.7581 28.5083 28.5083 k = 0.3333 0.5774 0.1410 ( 3084 PWs) bands (ev): -0.0769 -0.0769 -0.0666 -0.0666 7.3009 7.3009 7.5409 7.5409 8.1695 8.1695 9.9923 9.9923 12.4639 12.4639 12.7166 12.7166 19.9995 19.9995 24.9947 24.9947 25.1230 25.1230 27.7389 27.7389 28.5272 28.5272 k = 0.3333 0.5774 0.1503 ( 3084 PWs) bands (ev): -0.0695 -0.0695 -0.0599 -0.0599 7.3265 7.3265 7.4625 7.4625 8.0950 8.0950 9.9211 9.9211 12.6087 12.6087 12.8697 12.8697 20.1570 20.1570 24.7754 24.7754 24.8959 24.8959 27.6843 27.6843 28.4747 28.4747 k = 0.3333 0.5774 0.1597 ( 3096 PWs) bands (ev): -0.0620 -0.0620 -0.0532 -0.0532 7.3503 7.3503 7.3869 7.3869 8.0281 8.0281 9.8477 9.8477 12.7530 12.7530 13.0220 13.0220 20.3215 20.3215 24.5597 24.5597 24.6728 24.6728 27.5742 27.5742 28.3492 28.3492 k = 0.3333 0.5774 0.1691 ( 3096 PWs) bands (ev): -0.0546 -0.0546 -0.0465 -0.0465 7.3145 7.3145 7.3709 7.3709 7.9705 7.9705 9.7726 9.7726 12.8958 12.8958 13.1727 13.1727 20.4927 20.4927 24.3489 24.3489 24.4548 24.4548 27.4048 27.4048 28.2859 28.2859 k = 0.3333 0.5774 0.1785 ( 3090 PWs) bands (ev): -0.0471 -0.0471 -0.0399 -0.0399 7.2456 7.2456 7.3861 7.3861 7.9245 7.9245 9.6963 9.6963 13.0364 13.0364 13.3210 13.3210 20.6703 20.6703 24.1440 24.1440 24.2429 24.2429 27.1933 27.1933 28.2681 28.2681 k = 0.3333 0.5774 0.1879 ( 3090 PWs) bands (ev): -0.0398 -0.0398 -0.0333 -0.0333 7.1804 7.1804 7.3935 7.3935 7.8924 7.8924 9.6193 9.6193 13.1739 13.1739 13.4660 13.4660 20.8538 20.8538 23.9459 23.9459 24.0381 24.0381 26.9581 26.9581 28.2770 28.2770 k = 0.3333 0.5774 0.1973 ( 3084 PWs) bands (ev): -0.0327 -0.0327 -0.0270 -0.0270 7.1191 7.1191 7.3915 7.3915 7.8758 7.8758 9.5419 9.5419 13.3074 13.3074 13.6068 13.6068 21.0432 21.0432 23.7560 23.7560 23.8415 23.8415 26.7109 26.7109 28.3015 28.3015 k = 0.3333 0.5774 0.2067 ( 3096 PWs) bands (ev): -0.0259 -0.0259 -0.0209 -0.0209 7.0621 7.0621 7.3800 7.3800 7.8751 7.8751 9.4647 9.4647 13.4359 13.4359 13.7424 13.7424 21.2378 21.2378 23.5751 23.5751 23.6542 23.6542 26.4573 26.4573 28.3360 28.3360 k = 0.3333 0.5774 0.2161 ( 3102 PWs) bands (ev): -0.0194 -0.0194 -0.0151 -0.0151 7.0094 7.0094 7.3607 7.3607 7.8881 7.8881 9.3882 9.3882 13.5584 13.5584 13.8718 13.8718 21.4375 21.4375 23.4044 23.4044 23.4772 23.4772 26.2006 26.2006 28.3771 28.3771 k = 0.3333 0.5774 0.2255 ( 3108 PWs) bands (ev): -0.0133 -0.0133 -0.0096 -0.0096 6.9612 6.9612 7.3363 7.3363 7.9120 7.9120 9.3127 9.3127 13.6739 13.6739 13.9939 13.9939 21.6424 21.6424 23.2451 23.2451 23.3119 23.3119 25.9427 25.9427 28.4233 28.4233 k = 0.3333 0.5774 0.2349 ( 3108 PWs) bands (ev): -0.0076 -0.0076 -0.0046 -0.0046 6.9177 6.9177 7.3098 7.3098 7.9436 7.9436 9.2389 9.2389 13.7813 13.7813 14.1076 14.1076 21.8519 21.8519 23.0983 23.0983 23.1594 23.1594 25.6848 25.6848 28.4736 28.4736 k = 0.3333 0.5774 0.2443 ( 3114 PWs) bands (ev): -0.0025 -0.0025 -0.0000 -0.0000 6.8790 6.8790 7.2832 7.2832 7.9804 7.9804 9.1675 9.1675 13.8796 13.8796 14.2117 14.2117 22.0658 22.0658 22.9652 22.9652 23.0208 23.0208 25.4274 25.4274 28.5273 28.5273 k = 0.3333 0.5774 0.2537 ( 3114 PWs) bands (ev): 0.0021 0.0021 0.0041 0.0041 6.8453 6.8453 7.2582 7.2582 8.0202 8.0202 9.0993 9.0993 13.9675 13.9675 14.3050 14.3050 22.2839 22.2839 22.8469 22.8469 22.8976 22.8976 25.1713 25.1713 28.5837 28.5837 k = 0.3333 0.5774 0.2631 ( 3105 PWs) bands (ev): 0.0060 0.0060 0.0076 0.0076 6.8166 6.8166 7.2358 7.2358 8.0608 8.0608 9.0356 9.0356 14.0441 14.0441 14.3864 14.3864 22.5061 22.5061 22.7447 22.7447 22.7909 22.7909 24.9170 24.9170 28.6424 28.6424 k = 0.3333 0.5774 0.2725 ( 3105 PWs) bands (ev): 0.0093 0.0093 0.0105 0.0105 6.7929 6.7929 7.2167 7.2167 8.1002 8.1002 8.9778 8.9778 14.1083 14.1083 14.4547 14.4548 22.6593 22.6593 22.7015 22.7015 22.7322 22.7322 24.6646 24.6646 28.7025 28.7025 k = 0.3333 0.5774 0.2819 ( 3108 PWs) bands (ev): 0.0119 0.0119 0.0128 0.0128 6.7745 6.7745 7.2014 7.2014 8.1359 8.1359 8.9281 8.9281 14.1593 14.1593 14.5091 14.5091 22.5919 22.5919 22.6311 22.6311 22.9613 22.9613 24.4146 24.4146 28.7629 28.7629 k = 0.3333 0.5774 0.2913 ( 3108 PWs) bands (ev): 0.0138 0.0138 0.0145 0.0145 6.7613 6.7613 7.1903 7.1903 8.1651 8.1651 8.8891 8.8891 14.1963 14.1963 14.5485 14.5485 22.5431 22.5431 22.5801 22.5801 23.1933 23.1933 24.1678 24.1678 28.8208 28.8208 k = 0.3333 0.5774 0.3007 ( 3102 PWs) bands (ev): 0.0149 0.0149 0.0155 0.0155 6.7533 6.7533 7.1836 7.1836 8.1844 8.1844 8.8639 8.8639 14.2188 14.2188 14.5725 14.5725 22.5136 22.5136 22.5492 22.5492 23.4258 23.4258 23.9264 23.9264 28.8690 28.8690 k = 0.3333 0.5774 0.3101 ( 3108 PWs) bands (ev): 0.0153 0.0153 0.0158 0.0158 6.7507 6.7507 7.1813 7.1813 8.1912 8.1912 8.8551 8.8551 14.2263 14.2263 14.5805 14.5805 22.5037 22.5037 22.5388 22.5388 23.6087 23.6087 23.7403 23.7403 28.8709 28.8709 Writing output data file Cs.save init_run : 0.09s CPU 0.39s WALL ( 1 calls) electrons : 127.55s CPU 130.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 127.55s CPU 130.81s 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) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 440 calls) cegterg : 119.69s CPU 121.85s WALL ( 1023 calls) Called by sum_band: Called by *egterg: h_psi : 65.81s CPU 67.51s WALL ( 17654 calls) g_psi : 0.17s CPU 0.20s WALL ( 16191 calls) cdiaghg : 47.94s CPU 48.64s WALL ( 16631 calls) cegterg:over : 3.54s CPU 3.50s WALL ( 16191 calls) cegterg:upda : 2.79s CPU 2.83s WALL ( 16191 calls) cegterg:last : 1.20s CPU 1.17s WALL ( 2786 calls) cdiaghg:chol : 2.39s CPU 2.51s WALL ( 16631 calls) cdiaghg:inve : 0.90s CPU 0.83s WALL ( 16631 calls) cdiaghg:para : 3.24s CPU 3.14s WALL ( 33262 calls) Called by h_psi: h_psi:vloc : 53.70s CPU 54.97s WALL ( 17654 calls) h_psi:vnl : 12.04s CPU 12.44s WALL ( 17654 calls) add_vuspsi : 7.75s CPU 8.07s WALL ( 17654 calls) General routines calbec : 4.24s CPU 4.33s WALL ( 17654 calls) fft : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 50.66s CPU 52.03s WALL ( 822560 calls) davcio : 0.12s CPU 0.11s WALL ( 880 calls) Parallel routines fft_scatter : 19.05s CPU 19.76s WALL ( 822573 calls) PWSCF : 2m16.86s CPU 2m45.80s WALL This run was terminated on: 17:30:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=