Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4: 3 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: ./Ba.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 16 4 706 492 76 Max 21 17 5 713 508 87 Sum 745 583 169 25577 17909 2941 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 565.2071 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.581218 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 1.581218 ) 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 0.632424 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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= 343 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 0.0061420 -0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 0.0122841 -0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 0.0184261 -0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 0.0245681 -0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 0.0307101 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 0.0368521 -0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 0.0429942 -0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 0.0491362 -0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0552782 -0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 0.0614202 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 0.0675623 -0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 0.0737043 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 0.0798463 -0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 0.0859883 -0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 0.0921304 -0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 0.0982724 -0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 0.1044144 -0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.1105564 -0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 0.1166985 -0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 0.1228405 -0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 0.1289825 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.1351245 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 0.1412666 -0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.1474086 -0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.1535506 -0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 0.1596926 -0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 0.1658347 -0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 0.1719767 -0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 0.1781187 -0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 0.1842607 -0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 0.1904027 -0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.1965448 -0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 0.2026868 -0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 0.2088288 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 0.2149708 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.2211129 -0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.2272549 -0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 0.2333969 -0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.2395389 -0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 0.2456810 -0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 0.2518230 -0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 0.2579650 -0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 0.2641070 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.2702491 -0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 0.2763911 -0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 0.2825331 -0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.5666586 -0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.5452752 -0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.5238919 -0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.5025086 -0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.4597419 -0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.4383585 -0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.4169752 -0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.3955918 -0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.3742085 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.3528252 -0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.3314418 -0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.3100585 -0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.2672918 -0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.2459085 -0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.2245251 -0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.2031418 -0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1817584 -0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.1603751 -0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.1389917 -0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.1176084 -0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0748417 -0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0534584 -0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0320750 -0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0106917 -0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0121620), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0243240), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0364860), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0486480), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0608100), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.0729720), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.0851340), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.0972960), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1094580), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1216200), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.1337819), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.1459439), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.1581059), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.1702679), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.1824299), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.1945919), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.2067539), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.2189159), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.2310779), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.2432399), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.2554019), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.2675639), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.2797259), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.2918879), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.3040499), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.3162119), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.3162119), wk = 0.0029155 k( 160) = ( 0.0106383 0.0061420 0.3162119), wk = 0.0029155 k( 161) = ( 0.0212766 0.0122841 0.3162119), wk = 0.0029155 k( 162) = ( 0.0319149 0.0184261 0.3162119), wk = 0.0029155 k( 163) = ( 0.0425532 0.0245681 0.3162119), wk = 0.0029155 k( 164) = ( 0.0531915 0.0307101 0.3162119), wk = 0.0029155 k( 165) = ( 0.0638298 0.0368521 0.3162119), wk = 0.0029155 k( 166) = ( 0.0744681 0.0429942 0.3162119), wk = 0.0029155 k( 167) = ( 0.0851064 0.0491362 0.3162119), wk = 0.0029155 k( 168) = ( 0.0957447 0.0552782 0.3162119), wk = 0.0029155 k( 169) = ( 0.1063830 0.0614202 0.3162119), wk = 0.0029155 k( 170) = ( 0.1170213 0.0675623 0.3162119), wk = 0.0029155 k( 171) = ( 0.1276596 0.0737043 0.3162119), wk = 0.0029155 k( 172) = ( 0.1382979 0.0798463 0.3162119), wk = 0.0029155 k( 173) = ( 0.1489362 0.0859883 0.3162119), wk = 0.0029155 k( 174) = ( 0.1595745 0.0921304 0.3162119), wk = 0.0029155 k( 175) = ( 0.1702128 0.0982724 0.3162119), wk = 0.0029155 k( 176) = ( 0.1808511 0.1044144 0.3162119), wk = 0.0029155 k( 177) = ( 0.1914894 0.1105564 0.3162119), wk = 0.0029155 k( 178) = ( 0.2021277 0.1166985 0.3162119), wk = 0.0029155 k( 179) = ( 0.2127660 0.1228405 0.3162119), wk = 0.0029155 k( 180) = ( 0.2234043 0.1289825 0.3162119), wk = 0.0029155 k( 181) = ( 0.2340425 0.1351245 0.3162119), wk = 0.0029155 k( 182) = ( 0.2446809 0.1412666 0.3162119), wk = 0.0029155 k( 183) = ( 0.2553191 0.1474086 0.3162119), wk = 0.0029155 k( 184) = ( 0.2659574 0.1535506 0.3162119), wk = 0.0029155 k( 185) = ( 0.2765957 0.1596926 0.3162119), wk = 0.0029155 k( 186) = ( 0.2872340 0.1658347 0.3162119), wk = 0.0029155 k( 187) = ( 0.2978723 0.1719767 0.3162119), wk = 0.0029155 k( 188) = ( 0.3085106 0.1781187 0.3162119), wk = 0.0029155 k( 189) = ( 0.3191489 0.1842607 0.3162119), wk = 0.0029155 k( 190) = ( 0.3297872 0.1904027 0.3162119), wk = 0.0029155 k( 191) = ( 0.3404255 0.1965448 0.3162119), wk = 0.0029155 k( 192) = ( 0.3510638 0.2026868 0.3162119), wk = 0.0029155 k( 193) = ( 0.3617021 0.2088288 0.3162119), wk = 0.0029155 k( 194) = ( 0.3723404 0.2149708 0.3162119), wk = 0.0029155 k( 195) = ( 0.3829787 0.2211129 0.3162119), wk = 0.0029155 k( 196) = ( 0.3936170 0.2272549 0.3162119), wk = 0.0029155 k( 197) = ( 0.4042553 0.2333969 0.3162119), wk = 0.0029155 k( 198) = ( 0.4148936 0.2395389 0.3162119), wk = 0.0029155 k( 199) = ( 0.4255319 0.2456810 0.3162119), wk = 0.0029155 k( 200) = ( 0.4361702 0.2518230 0.3162119), wk = 0.0029155 k( 201) = ( 0.4468085 0.2579650 0.3162119), wk = 0.0029155 k( 202) = ( 0.4574468 0.2641070 0.3162119), wk = 0.0029155 k( 203) = ( 0.4680851 0.2702491 0.3162119), wk = 0.0029155 k( 204) = ( 0.4787234 0.2763911 0.3162119), wk = 0.0029155 k( 205) = ( 0.4893617 0.2825331 0.3162119), wk = 0.0029155 k( 206) = ( 0.5000000 0.2886751 0.3162119), wk = 0.0029155 k( 207) = ( 0.5000000 0.2886751 0.3162119), wk = 0.0029155 k( 208) = ( 0.4938272 0.2993668 0.3162119), wk = 0.0029155 k( 209) = ( 0.4876543 0.3100585 0.3162119), wk = 0.0029155 k( 210) = ( 0.4814815 0.3207502 0.3162119), wk = 0.0029155 k( 211) = ( 0.4753086 0.3314418 0.3162119), wk = 0.0029155 k( 212) = ( 0.4691358 0.3421335 0.3162119), wk = 0.0029155 k( 213) = ( 0.4629630 0.3528252 0.3162119), wk = 0.0029155 k( 214) = ( 0.4567901 0.3635168 0.3162119), wk = 0.0029155 k( 215) = ( 0.4506173 0.3742085 0.3162119), wk = 0.0029155 k( 216) = ( 0.4444444 0.3849002 0.3162119), wk = 0.0029155 k( 217) = ( 0.4382716 0.3955918 0.3162119), wk = 0.0029155 k( 218) = ( 0.4320988 0.4062835 0.3162119), wk = 0.0029155 k( 219) = ( 0.4259259 0.4169752 0.3162119), wk = 0.0029155 k( 220) = ( 0.4197531 0.4276669 0.3162119), wk = 0.0029155 k( 221) = ( 0.4135802 0.4383585 0.3162119), wk = 0.0029155 k( 222) = ( 0.4074074 0.4490502 0.3162119), wk = 0.0029155 k( 223) = ( 0.4012346 0.4597419 0.3162119), wk = 0.0029155 k( 224) = ( 0.3950617 0.4704335 0.3162119), wk = 0.0029155 k( 225) = ( 0.3888889 0.4811252 0.3162119), wk = 0.0029155 k( 226) = ( 0.3827160 0.4918169 0.3162119), wk = 0.0029155 k( 227) = ( 0.3765432 0.5025086 0.3162119), wk = 0.0029155 k( 228) = ( 0.3703704 0.5132002 0.3162119), wk = 0.0029155 k( 229) = ( 0.3641975 0.5238919 0.3162119), wk = 0.0029155 k( 230) = ( 0.3580247 0.5345836 0.3162119), wk = 0.0029155 k( 231) = ( 0.3518519 0.5452753 0.3162119), wk = 0.0029155 k( 232) = ( 0.3456790 0.5559669 0.3162119), wk = 0.0029155 k( 233) = ( 0.3395062 0.5666586 0.3162119), wk = 0.0029155 k( 234) = ( 0.3333333 0.5773503 0.3162119), wk = 0.0029155 k( 235) = ( 0.3333333 0.5773503 0.3162119), wk = 0.0029155 k( 236) = ( 0.3271605 0.5666586 0.3162119), wk = 0.0029155 k( 237) = ( 0.3209877 0.5559669 0.3162119), wk = 0.0029155 k( 238) = ( 0.3148148 0.5452752 0.3162119), wk = 0.0029155 k( 239) = ( 0.3086420 0.5345836 0.3162119), wk = 0.0029155 k( 240) = ( 0.3024691 0.5238919 0.3162119), wk = 0.0029155 k( 241) = ( 0.2962963 0.5132002 0.3162119), wk = 0.0029155 k( 242) = ( 0.2901235 0.5025086 0.3162119), wk = 0.0029155 k( 243) = ( 0.2839506 0.4918169 0.3162119), wk = 0.0029155 k( 244) = ( 0.2777778 0.4811252 0.3162119), wk = 0.0029155 k( 245) = ( 0.2716049 0.4704336 0.3162119), wk = 0.0029155 k( 246) = ( 0.2654321 0.4597419 0.3162119), wk = 0.0029155 k( 247) = ( 0.2592593 0.4490502 0.3162119), wk = 0.0029155 k( 248) = ( 0.2530864 0.4383585 0.3162119), wk = 0.0029155 k( 249) = ( 0.2469136 0.4276669 0.3162119), wk = 0.0029155 k( 250) = ( 0.2407407 0.4169752 0.3162119), wk = 0.0029155 k( 251) = ( 0.2345679 0.4062835 0.3162119), wk = 0.0029155 k( 252) = ( 0.2283951 0.3955918 0.3162119), wk = 0.0029155 k( 253) = ( 0.2222222 0.3849002 0.3162119), wk = 0.0029155 k( 254) = ( 0.2160494 0.3742085 0.3162119), wk = 0.0029155 k( 255) = ( 0.2098765 0.3635168 0.3162119), wk = 0.0029155 k( 256) = ( 0.2037037 0.3528252 0.3162119), wk = 0.0029155 k( 257) = ( 0.1975309 0.3421335 0.3162119), wk = 0.0029155 k( 258) = ( 0.1913580 0.3314418 0.3162119), wk = 0.0029155 k( 259) = ( 0.1851852 0.3207502 0.3162119), wk = 0.0029155 k( 260) = ( 0.1790123 0.3100585 0.3162119), wk = 0.0029155 k( 261) = ( 0.1728395 0.2993668 0.3162119), wk = 0.0029155 k( 262) = ( 0.1666667 0.2886751 0.3162119), wk = 0.0029155 k( 263) = ( 0.1604938 0.2779835 0.3162119), wk = 0.0029155 k( 264) = ( 0.1543210 0.2672918 0.3162119), wk = 0.0029155 k( 265) = ( 0.1481482 0.2566001 0.3162119), wk = 0.0029155 k( 266) = ( 0.1419753 0.2459085 0.3162119), wk = 0.0029155 k( 267) = ( 0.1358025 0.2352168 0.3162119), wk = 0.0029155 k( 268) = ( 0.1296296 0.2245251 0.3162119), wk = 0.0029155 k( 269) = ( 0.1234568 0.2138334 0.3162119), wk = 0.0029155 k( 270) = ( 0.1172839 0.2031418 0.3162119), wk = 0.0029155 k( 271) = ( 0.1111111 0.1924501 0.3162119), wk = 0.0029155 k( 272) = ( 0.1049383 0.1817584 0.3162119), wk = 0.0029155 k( 273) = ( 0.0987654 0.1710667 0.3162119), wk = 0.0029155 k( 274) = ( 0.0925926 0.1603751 0.3162119), wk = 0.0029155 k( 275) = ( 0.0864198 0.1496834 0.3162119), wk = 0.0029155 k( 276) = ( 0.0802469 0.1389917 0.3162119), wk = 0.0029155 k( 277) = ( 0.0740741 0.1283001 0.3162119), wk = 0.0029155 k( 278) = ( 0.0679012 0.1176084 0.3162119), wk = 0.0029155 k( 279) = ( 0.0617284 0.1069167 0.3162119), wk = 0.0029155 k( 280) = ( 0.0555556 0.0962251 0.3162119), wk = 0.0029155 k( 281) = ( 0.0493827 0.0855334 0.3162119), wk = 0.0029155 k( 282) = ( 0.0432099 0.0748417 0.3162119), wk = 0.0029155 k( 283) = ( 0.0370370 0.0641500 0.3162119), wk = 0.0029155 k( 284) = ( 0.0308642 0.0534584 0.3162119), wk = 0.0029155 k( 285) = ( 0.0246914 0.0427667 0.3162119), wk = 0.0029155 k( 286) = ( 0.0185185 0.0320750 0.3162119), wk = 0.0029155 k( 287) = ( 0.0123457 0.0213833 0.3162119), wk = 0.0029155 k( 288) = ( 0.0061728 0.0106917 0.3162119), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.3162119), wk = 0.0029155 k( 290) = ( 0.5000000 0.2886751 0.3162119), wk = 0.0029155 k( 291) = ( 0.5000000 0.2886751 0.3040499), wk = 0.0029155 k( 292) = ( 0.5000000 0.2886751 0.2918879), wk = 0.0029155 k( 293) = ( 0.5000000 0.2886751 0.2797259), wk = 0.0029155 k( 294) = ( 0.5000000 0.2886751 0.2675639), wk = 0.0029155 k( 295) = ( 0.5000000 0.2886751 0.2554019), wk = 0.0029155 k( 296) = ( 0.5000000 0.2886751 0.2432399), wk = 0.0029155 k( 297) = ( 0.5000000 0.2886751 0.2310779), wk = 0.0029155 k( 298) = ( 0.5000000 0.2886751 0.2189159), wk = 0.0029155 k( 299) = ( 0.5000000 0.2886751 0.2067539), wk = 0.0029155 k( 300) = ( 0.5000000 0.2886751 0.1945919), wk = 0.0029155 k( 301) = ( 0.5000000 0.2886751 0.1824299), wk = 0.0029155 k( 302) = ( 0.5000000 0.2886751 0.1702679), wk = 0.0029155 k( 303) = ( 0.5000000 0.2886751 0.1581059), wk = 0.0029155 k( 304) = ( 0.5000000 0.2886751 0.1459439), wk = 0.0029155 k( 305) = ( 0.5000000 0.2886751 0.1337819), wk = 0.0029155 k( 306) = ( 0.5000000 0.2886751 0.1216200), wk = 0.0029155 k( 307) = ( 0.5000000 0.2886751 0.1094580), wk = 0.0029155 k( 308) = ( 0.5000000 0.2886751 0.0972960), wk = 0.0029155 k( 309) = ( 0.5000000 0.2886751 0.0851340), wk = 0.0029155 k( 310) = ( 0.5000000 0.2886751 0.0729720), wk = 0.0029155 k( 311) = ( 0.5000000 0.2886751 0.0608100), wk = 0.0029155 k( 312) = ( 0.5000000 0.2886751 0.0486480), wk = 0.0029155 k( 313) = ( 0.5000000 0.2886751 0.0364860), wk = 0.0029155 k( 314) = ( 0.5000000 0.2886751 0.0243240), wk = 0.0029155 k( 315) = ( 0.5000000 0.2886751 0.0121620), wk = 0.0029155 k( 316) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.5773503 0.0121620), wk = 0.0029155 k( 319) = ( 0.3333333 0.5773503 0.0243240), wk = 0.0029155 k( 320) = ( 0.3333333 0.5773503 0.0364860), wk = 0.0029155 k( 321) = ( 0.3333333 0.5773503 0.0486480), wk = 0.0029155 k( 322) = ( 0.3333333 0.5773503 0.0608100), wk = 0.0029155 k( 323) = ( 0.3333333 0.5773503 0.0729720), wk = 0.0029155 k( 324) = ( 0.3333333 0.5773503 0.0851340), wk = 0.0029155 k( 325) = ( 0.3333333 0.5773503 0.0972960), wk = 0.0029155 k( 326) = ( 0.3333333 0.5773503 0.1094580), wk = 0.0029155 k( 327) = ( 0.3333333 0.5773503 0.1216200), wk = 0.0029155 k( 328) = ( 0.3333333 0.5773503 0.1337819), wk = 0.0029155 k( 329) = ( 0.3333333 0.5773503 0.1459439), wk = 0.0029155 k( 330) = ( 0.3333333 0.5773503 0.1581059), wk = 0.0029155 k( 331) = ( 0.3333333 0.5773503 0.1702679), wk = 0.0029155 k( 332) = ( 0.3333333 0.5773503 0.1824299), wk = 0.0029155 k( 333) = ( 0.3333333 0.5773503 0.1945919), wk = 0.0029155 k( 334) = ( 0.3333333 0.5773503 0.2067539), wk = 0.0029155 k( 335) = ( 0.3333333 0.5773503 0.2189159), wk = 0.0029155 k( 336) = ( 0.3333333 0.5773503 0.2310779), wk = 0.0029155 k( 337) = ( 0.3333333 0.5773503 0.2432399), wk = 0.0029155 k( 338) = ( 0.3333333 0.5773503 0.2554019), wk = 0.0029155 k( 339) = ( 0.3333333 0.5773503 0.2675639), wk = 0.0029155 k( 340) = ( 0.3333333 0.5773503 0.2797259), wk = 0.0029155 k( 341) = ( 0.3333333 0.5773503 0.2918879), wk = 0.0029155 k( 342) = ( 0.3333333 0.5773503 0.3040499), wk = 0.0029155 k( 343) = ( 0.3333333 0.5773503 0.3162119), wk = 0.0029155 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 -0.0000000 0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 -0.0000000 0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 0.0000000 -0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 -0.0000000 -0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 0.0000000 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 -0.0000000 -0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 -0.0000000 -0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0000000 -0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 0.0000000 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 -0.0000000 -0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 0.0000000 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 0.0000000 0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 -0.0000000 -0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 0.0000000 -0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 -0.0000000 -0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 -0.0000000 -0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.0000000 -0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 -0.0000000 -0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 0.0000000 -0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 0.0000000 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.0000000 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 -0.0000000 0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.0000000 -0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 0.0000000 0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 0.0000000 0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 -0.0000000 -0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 0.0000000 -0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 -0.0000000 -0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 -0.0000000 -0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 -0.0000000 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.0000000 -0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 -0.0000000 -0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 -0.0000000 -0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 -0.0000000 -0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.0000000 -0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 -0.0000000 0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 -0.0000000 0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.0864197 -0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.0987654 -0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.1604938 0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.1975309 0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.2962963 -0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.3271605 -0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.3209877 0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.3086420 0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.3024691 -0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.2901235 -0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.2839506 -0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.2716049 -0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.2654321 0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.2530864 0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.2469136 0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.2345679 -0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.2283951 -0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.2160494 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.2098765 0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.1975309 0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.1913580 -0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.1790123 -0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.1728395 0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.1543210 0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.1419753 -0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.1358025 -0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.1234568 0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.1172839 -0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1049383 0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.0987654 0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.0864198 0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.0802469 -0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.0679012 -0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.0617284 0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0493827 -0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0432099 -0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0308642 0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0246914 -0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0123457 -0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0061728 -0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.4038461), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 160) = ( 0.0106383 -0.0000000 0.5000000), wk = 0.0029155 k( 161) = ( 0.0212766 -0.0000000 0.5000000), wk = 0.0029155 k( 162) = ( 0.0319149 0.0000000 0.5000000), wk = 0.0029155 k( 163) = ( 0.0425532 -0.0000000 0.5000000), wk = 0.0029155 k( 164) = ( 0.0531915 0.0000000 0.5000000), wk = 0.0029155 k( 165) = ( 0.0638298 0.0000000 0.5000000), wk = 0.0029155 k( 166) = ( 0.0744681 -0.0000000 0.5000000), wk = 0.0029155 k( 167) = ( 0.0851064 -0.0000000 0.5000000), wk = 0.0029155 k( 168) = ( 0.0957447 0.0000000 0.5000000), wk = 0.0029155 k( 169) = ( 0.1063830 0.0000000 0.5000000), wk = 0.0029155 k( 170) = ( 0.1170213 -0.0000000 0.5000000), wk = 0.0029155 k( 171) = ( 0.1276596 0.0000000 0.5000000), wk = 0.0029155 k( 172) = ( 0.1382979 0.0000000 0.5000000), wk = 0.0029155 k( 173) = ( 0.1489362 -0.0000000 0.5000000), wk = 0.0029155 k( 174) = ( 0.1595745 0.0000000 0.5000000), wk = 0.0029155 k( 175) = ( 0.1702128 -0.0000000 0.5000000), wk = 0.0029155 k( 176) = ( 0.1808511 -0.0000000 0.5000000), wk = 0.0029155 k( 177) = ( 0.1914894 0.0000000 0.5000000), wk = 0.0029155 k( 178) = ( 0.2021277 -0.0000000 0.5000000), wk = 0.0029155 k( 179) = ( 0.2127660 0.0000000 0.5000000), wk = 0.0029155 k( 180) = ( 0.2234043 0.0000000 0.5000000), wk = 0.0029155 k( 181) = ( 0.2340425 0.0000000 0.5000000), wk = 0.0029155 k( 182) = ( 0.2446809 -0.0000000 0.5000000), wk = 0.0029155 k( 183) = ( 0.2553191 0.0000000 0.5000000), wk = 0.0029155 k( 184) = ( 0.2659574 0.0000000 0.5000000), wk = 0.0029155 k( 185) = ( 0.2765957 0.0000000 0.5000000), wk = 0.0029155 k( 186) = ( 0.2872340 0.0000000 0.5000000), wk = 0.0029155 k( 187) = ( 0.2978723 -0.0000000 0.5000000), wk = 0.0029155 k( 188) = ( 0.3085106 0.0000000 0.5000000), wk = 0.0029155 k( 189) = ( 0.3191489 0.0000000 0.5000000), wk = 0.0029155 k( 190) = ( 0.3297872 -0.0000000 0.5000000), wk = 0.0029155 k( 191) = ( 0.3404255 0.0000000 0.5000000), wk = 0.0029155 k( 192) = ( 0.3510638 -0.0000000 0.5000000), wk = 0.0029155 k( 193) = ( 0.3617021 -0.0000000 0.5000000), wk = 0.0029155 k( 194) = ( 0.3723404 -0.0000000 0.5000000), wk = 0.0029155 k( 195) = ( 0.3829787 0.0000000 0.5000000), wk = 0.0029155 k( 196) = ( 0.3936170 0.0000000 0.5000000), wk = 0.0029155 k( 197) = ( 0.4042553 -0.0000000 0.5000000), wk = 0.0029155 k( 198) = ( 0.4148936 0.0000000 0.5000000), wk = 0.0029155 k( 199) = ( 0.4255319 -0.0000000 0.5000000), wk = 0.0029155 k( 200) = ( 0.4361702 0.0000000 0.5000000), wk = 0.0029155 k( 201) = ( 0.4468085 -0.0000000 0.5000000), wk = 0.0029155 k( 202) = ( 0.4574468 -0.0000000 0.5000000), wk = 0.0029155 k( 203) = ( 0.4680851 0.0000000 0.5000000), wk = 0.0029155 k( 204) = ( 0.4787234 -0.0000000 0.5000000), wk = 0.0029155 k( 205) = ( 0.4893617 -0.0000000 0.5000000), wk = 0.0029155 k( 206) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 207) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 208) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029155 k( 209) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029155 k( 210) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029155 k( 211) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029155 k( 212) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029155 k( 213) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029155 k( 214) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0029155 k( 215) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029155 k( 216) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029155 k( 217) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029155 k( 218) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029155 k( 219) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0029155 k( 220) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029155 k( 221) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029155 k( 222) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029155 k( 223) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029155 k( 224) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029155 k( 225) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029155 k( 226) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029155 k( 227) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029155 k( 228) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029155 k( 229) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029155 k( 230) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029155 k( 231) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029155 k( 232) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029155 k( 233) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029155 k( 234) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 235) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 236) = ( 0.3271605 0.3271605 0.5000000), wk = 0.0029155 k( 237) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0029155 k( 238) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0029155 k( 239) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0029155 k( 240) = ( 0.3024691 0.3024691 0.5000000), wk = 0.0029155 k( 241) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0029155 k( 242) = ( 0.2901235 0.2901235 0.5000000), wk = 0.0029155 k( 243) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0029155 k( 244) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0029155 k( 245) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0029155 k( 246) = ( 0.2654321 0.2654321 0.5000000), wk = 0.0029155 k( 247) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0029155 k( 248) = ( 0.2530864 0.2530864 0.5000000), wk = 0.0029155 k( 249) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0029155 k( 250) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0029155 k( 251) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0029155 k( 252) = ( 0.2283951 0.2283951 0.5000000), wk = 0.0029155 k( 253) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0029155 k( 254) = ( 0.2160494 0.2160494 0.5000000), wk = 0.0029155 k( 255) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0029155 k( 256) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0029155 k( 257) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0029155 k( 258) = ( 0.1913580 0.1913580 0.5000000), wk = 0.0029155 k( 259) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0029155 k( 260) = ( 0.1790123 0.1790123 0.5000000), wk = 0.0029155 k( 261) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0029155 k( 262) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029155 k( 263) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0029155 k( 264) = ( 0.1543210 0.1543210 0.5000000), wk = 0.0029155 k( 265) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0029155 k( 266) = ( 0.1419753 0.1419753 0.5000000), wk = 0.0029155 k( 267) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0029155 k( 268) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0029155 k( 269) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0029155 k( 270) = ( 0.1172839 0.1172839 0.5000000), wk = 0.0029155 k( 271) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0029155 k( 272) = ( 0.1049383 0.1049383 0.5000000), wk = 0.0029155 k( 273) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0029155 k( 274) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0029155 k( 275) = ( 0.0864198 0.0864198 0.5000000), wk = 0.0029155 k( 276) = ( 0.0802469 0.0802469 0.5000000), wk = 0.0029155 k( 277) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0029155 k( 278) = ( 0.0679012 0.0679012 0.5000000), wk = 0.0029155 k( 279) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0029155 k( 280) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0029155 k( 281) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0029155 k( 282) = ( 0.0432099 0.0432099 0.5000000), wk = 0.0029155 k( 283) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0029155 k( 284) = ( 0.0308642 0.0308642 0.5000000), wk = 0.0029155 k( 285) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0029155 k( 286) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0029155 k( 287) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0029155 k( 288) = ( 0.0061728 0.0061728 0.5000000), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 290) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 291) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0029155 k( 292) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0029155 k( 293) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0029155 k( 294) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0029155 k( 295) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0029155 k( 296) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0029155 k( 297) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0029155 k( 298) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0029155 k( 299) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0029155 k( 300) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0029155 k( 301) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0029155 k( 302) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0029155 k( 303) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0029155 k( 304) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0029155 k( 305) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0029155 k( 306) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0029155 k( 307) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0029155 k( 308) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0029155 k( 309) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0029155 k( 310) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0029155 k( 311) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0029155 k( 312) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0029155 k( 313) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0029155 k( 314) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0029155 k( 315) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0029155 k( 316) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0029155 k( 319) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0029155 k( 320) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0029155 k( 321) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0029155 k( 322) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0029155 k( 323) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0029155 k( 324) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0029155 k( 325) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0029155 k( 326) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0029155 k( 327) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0029155 k( 328) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0029155 k( 329) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0029155 k( 330) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0029155 k( 331) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0029155 k( 332) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0029155 k( 333) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0029155 k( 334) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0029155 k( 335) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0029155 k( 336) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0029155 k( 337) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0029155 k( 338) = ( 0.3333333 0.3333333 0.4038461), wk = 0.0029155 k( 339) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0029155 k( 340) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0029155 k( 341) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0029155 k( 342) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0029155 k( 343) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 Dense grid: 25577 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 17909 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 140, 28) NL pseudopotentials 0.07 Mb ( 70, 70) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 708) G-vector shells 0.00 Mb ( 364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 140, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 70, 2, 28) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.7 secs Computing kpt #: 17 total cpu time spent up to now is 4.9 secs Computing kpt #: 18 total cpu time spent up to now is 5.1 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.3 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.8 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.3 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 7.8 secs Computing kpt #: 35 total cpu time spent up to now is 8.0 secs Computing kpt #: 36 total cpu time spent up to now is 8.2 secs Computing kpt #: 37 total cpu time spent up to now is 8.3 secs Computing kpt #: 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Computing kpt #: 54 total cpu time spent up to now is 11.1 secs Computing kpt #: 55 total cpu time spent up to now is 11.2 secs Computing kpt #: 56 total cpu time spent up to now is 11.3 secs Computing kpt #: 57 total cpu time spent up to now is 11.5 secs Computing kpt #: 58 total cpu time spent up to now is 11.6 secs Computing kpt #: 59 total cpu time spent up to now is 11.8 secs Computing kpt #: 60 total cpu time spent up to now is 11.9 secs Computing kpt #: 61 total cpu time spent up to now is 12.1 secs Computing kpt #: 62 total cpu time spent up to now is 12.3 secs Computing kpt #: 63 total cpu time spent up to now is 12.4 secs Computing kpt #: 64 total cpu time spent up to now is 12.6 secs Computing kpt #: 65 total cpu time spent up to now is 12.7 secs Computing kpt #: 66 total cpu time spent up to now is 12.9 secs Computing kpt #: 67 total cpu time spent up to now is 13.0 secs Computing kpt #: 68 total cpu time spent up to now is 13.2 secs Computing kpt #: 69 total cpu time spent up to now is 13.3 secs Computing kpt #: 70 total cpu time spent up to now is 13.5 secs Computing kpt #: 71 total cpu time spent up to now is 13.6 secs Computing kpt #: 72 total cpu time spent up to now is 13.8 secs Computing kpt #: 73 total cpu time spent up to now is 13.9 secs Computing kpt #: 74 total cpu time spent up to now is 14.1 secs Computing kpt #: 75 total cpu time spent up to now is 14.2 secs Computing kpt #: 76 total cpu time spent up to now is 14.3 secs Computing kpt #: 77 total cpu time spent up to now is 14.6 secs Computing kpt #: 78 total cpu time spent up to now is 14.7 secs Computing kpt #: 79 total cpu time spent up to now is 14.9 secs Computing kpt #: 80 total cpu time spent up to now is 15.0 secs Computing kpt #: 81 total cpu time spent up to now is 15.2 secs Computing kpt #: 82 total cpu time spent up to now is 15.3 secs Computing kpt #: 83 total cpu time spent up to now is 15.5 secs Computing kpt #: 84 total cpu time spent up to now is 15.6 secs Computing kpt #: 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18.0 secs Computing kpt #: 101 total cpu time spent up to now is 18.2 secs Computing kpt #: 102 total cpu time spent up to now is 18.3 secs Computing kpt #: 103 total cpu time spent up to now is 18.5 secs Computing kpt #: 104 total cpu time spent up to now is 18.6 secs Computing kpt #: 105 total cpu time spent up to now is 18.7 secs Computing kpt #: 106 total cpu time spent up to now is 18.9 secs Computing kpt #: 107 total cpu time spent up to now is 19.0 secs Computing kpt #: 108 total cpu time spent up to now is 19.2 secs Computing kpt #: 109 total cpu time spent up to now is 19.3 secs Computing kpt #: 110 total cpu time spent up to now is 19.5 secs Computing kpt #: 111 total cpu time spent up to now is 19.6 secs Computing kpt #: 112 total cpu time spent up to now is 19.8 secs Computing kpt #: 113 total cpu time spent up to now is 19.9 secs Computing kpt #: 114 total cpu time spent up to now is 20.1 secs Computing kpt #: 115 total cpu time spent up to now is 20.2 secs Computing kpt #: 116 total cpu time spent up to now is 20.4 secs Computing kpt #: 117 total cpu time spent up to now is 20.6 secs Computing kpt #: 118 total cpu time spent up to now is 20.8 secs Computing kpt #: 119 total cpu time spent up to now is 21.0 secs Computing kpt #: 120 total cpu time spent up to now is 21.1 secs Computing kpt #: 121 total cpu time spent up to now is 21.3 secs Computing kpt #: 122 total cpu time spent up to now is 21.4 secs Computing kpt #: 123 total cpu time spent up to now is 21.7 secs Computing kpt #: 124 total cpu time spent up to now is 21.9 secs Computing kpt #: 125 total cpu time spent up to now is 22.1 secs Computing kpt #: 126 total cpu time spent up to now is 22.3 secs Computing kpt #: 127 total cpu time spent up to now is 22.5 secs Computing kpt #: 128 total cpu time spent up to now is 22.8 secs Computing kpt #: 129 total cpu time spent up to now is 23.1 secs Computing kpt #: 130 total cpu time spent up to now is 23.3 secs Computing kpt #: 131 total cpu time spent up to now is 23.6 secs Computing kpt #: 132 total cpu time spent up to now is 23.8 secs Computing kpt #: 133 total cpu time spent up to now is 24.0 secs Computing kpt #: 134 total cpu time spent up to now is 24.3 secs Computing kpt #: 135 total cpu time spent up to now is 24.5 secs Computing kpt #: 136 total cpu time spent up to now is 24.8 secs Computing kpt #: 137 total cpu time spent up to now is 25.0 secs Computing kpt #: 138 total cpu time spent up to now is 25.2 secs Computing kpt #: 139 total cpu time spent up to now is 25.4 secs Computing kpt #: 140 total cpu time spent up to now is 25.5 secs Computing kpt #: 141 total cpu time spent up to now is 25.7 secs Computing kpt #: 142 total cpu time spent up to now is 25.9 secs Computing kpt #: 143 total cpu time spent up to now is 26.1 secs Computing kpt #: 144 total cpu time spent up to now is 26.2 secs Computing kpt #: 145 total cpu time spent up to now is 26.4 secs Computing kpt #: 146 total cpu time spent up to now is 26.6 secs Computing kpt #: 147 total cpu time spent up to now is 26.8 secs Computing kpt #: 148 total cpu time spent up to now is 26.9 secs Computing kpt #: 149 total cpu time spent up to now is 27.1 secs Computing kpt #: 150 total cpu time spent up to now is 27.3 secs Computing kpt #: 151 total cpu time spent up to now is 27.4 secs Computing kpt #: 152 total cpu time spent up to now is 27.6 secs Computing kpt #: 153 total cpu time spent up to now is 27.7 secs Computing kpt #: 154 total cpu time spent up to now is 27.9 secs Computing kpt #: 155 total cpu time spent up to now is 28.1 secs Computing kpt #: 156 total cpu time spent up to now is 28.3 secs Computing kpt #: 157 total cpu time spent up to now is 28.4 secs Computing kpt #: 158 total cpu time spent up to now is 28.6 secs Computing kpt #: 159 total cpu time spent up to now is 28.8 secs Computing kpt #: 160 total cpu time spent up to now is 29.0 secs Computing kpt #: 161 total cpu time spent up to now is 29.2 secs Computing kpt #: 162 total cpu time spent up to now is 29.3 secs Computing kpt #: 163 total cpu time spent up to now is 29.6 secs Computing kpt #: 164 total cpu time spent up to now is 29.7 secs Computing kpt #: 165 total cpu time spent up to now is 29.9 secs Computing kpt #: 166 total cpu time spent up to now is 30.1 secs Computing kpt #: 167 total cpu time spent up to now is 30.3 secs Computing kpt #: 168 total cpu time spent up to now is 30.5 secs Computing kpt #: 169 total cpu time spent up to now is 30.7 secs Computing kpt #: 170 total cpu time spent up to now is 30.9 secs Computing kpt #: 171 total cpu time spent up to now is 31.0 secs Computing kpt #: 172 total cpu time spent up to now is 31.2 secs Computing kpt #: 173 total cpu time spent up to now is 31.4 secs Computing kpt #: 174 total cpu time spent up to now is 31.5 secs Computing kpt #: 175 total cpu time spent up to now is 31.7 secs Computing kpt #: 176 total cpu time spent up to now is 31.8 secs Computing kpt #: 177 total cpu time spent up to now is 32.0 secs Computing kpt #: 178 total cpu time spent up to now is 32.1 secs Computing kpt #: 179 total cpu time spent up to now is 32.3 secs Computing kpt #: 180 total cpu time spent up to now is 32.4 secs Computing kpt #: 181 total cpu time spent up to now is 32.6 secs Computing kpt #: 182 total cpu time spent up to now is 32.8 secs Computing kpt #: 183 total cpu time spent up to now is 32.9 secs Computing kpt #: 184 total cpu time spent up to now is 33.1 secs Computing kpt #: 185 total cpu time spent up to now is 33.2 secs Computing kpt #: 186 total cpu time spent up to now is 33.4 secs Computing kpt #: 187 total cpu time spent up to now is 33.5 secs Computing kpt #: 188 total cpu time spent up to now is 33.7 secs Computing kpt #: 189 total cpu time spent up to now is 33.8 secs Computing kpt #: 190 total cpu time spent up to now is 34.0 secs Computing kpt #: 191 total cpu time spent up to now is 34.2 secs Computing kpt #: 192 total cpu time spent up to now is 34.3 secs Computing kpt #: 193 total cpu time spent up to now is 34.5 secs Computing kpt #: 194 total cpu time spent up to now is 34.6 secs Computing kpt #: 195 total cpu time spent up to now is 34.8 secs Computing kpt #: 196 total cpu time spent up to now is 35.0 secs Computing kpt #: 197 total cpu time spent up to now is 35.1 secs Computing kpt #: 198 total cpu time spent up to now is 35.3 secs Computing kpt #: 199 total cpu time spent up to now is 35.5 secs Computing kpt #: 200 total cpu time spent up to now is 35.7 secs Computing kpt #: 201 total cpu time spent up to now is 35.8 secs Computing kpt #: 202 total cpu time spent up to now is 36.0 secs Computing kpt #: 203 total cpu time spent up to now is 36.2 secs Computing kpt #: 204 total cpu time spent up to now is 36.4 secs Computing kpt #: 205 total cpu time spent up to now is 36.6 secs Computing kpt #: 206 total cpu time spent up to now is 36.7 secs Computing kpt #: 207 total cpu time spent up to now is 36.9 secs Computing kpt #: 208 total cpu time spent up to now is 37.1 secs Computing kpt #: 209 total cpu time spent up to now is 37.3 secs Computing kpt #: 210 total cpu time spent up to now is 37.4 secs Computing kpt #: 211 total cpu time spent up to now is 37.6 secs Computing kpt #: 212 total cpu time spent up to now is 37.7 secs Computing kpt #: 213 total cpu time spent up to now is 37.9 secs Computing kpt #: 214 total cpu time spent up to now is 38.0 secs Computing kpt #: 215 total cpu time spent up to now is 38.2 secs Computing kpt #: 216 total cpu time spent up to now is 38.3 secs Computing kpt #: 217 total cpu time spent up to now is 38.5 secs Computing kpt #: 218 total cpu time spent up to now is 38.6 secs Computing kpt #: 219 total cpu time spent up to now is 38.8 secs Computing kpt #: 220 total cpu time spent up to now is 38.9 secs Computing kpt #: 221 total cpu time spent up to now is 39.1 secs Computing kpt #: 222 total cpu time spent up to now is 39.2 secs Computing kpt #: 223 total cpu time spent up to now is 39.3 secs Computing kpt #: 224 total cpu time spent up to now is 39.5 secs Computing kpt #: 225 total cpu time spent up to now is 39.6 secs Computing kpt #: 226 total cpu time spent up to now is 39.7 secs Computing kpt #: 227 total cpu time spent up to now is 39.9 secs Computing kpt #: 228 total cpu time spent up to now is 40.0 secs Computing kpt #: 229 total cpu time spent up to now is 40.2 secs Computing kpt #: 230 total cpu time spent up to now is 40.3 secs Computing kpt #: 231 total cpu time spent up to now is 40.4 secs Computing kpt #: 232 total cpu time spent up to now is 40.6 secs Computing kpt #: 233 total cpu time spent up to now is 40.7 secs Computing kpt #: 234 total cpu time spent up to now is 40.8 secs Computing kpt #: 235 total cpu time spent up to now is 40.9 secs Computing kpt #: 236 total cpu time spent up to now is 41.1 secs Computing kpt #: 237 total cpu time spent up to now is 41.2 secs Computing kpt #: 238 total cpu time spent up to now is 41.3 secs Computing kpt #: 239 total cpu time spent up to now is 41.5 secs Computing kpt #: 240 total cpu time spent up to now is 41.6 secs Computing kpt #: 241 total cpu time spent up to now is 41.7 secs Computing kpt #: 242 total cpu time spent up to now is 41.9 secs Computing kpt #: 243 total cpu time spent up to now is 42.0 secs Computing kpt #: 244 total cpu time spent up to now is 42.1 secs Computing kpt #: 245 total cpu time spent up to now is 42.3 secs Computing kpt #: 246 total cpu time spent up to now is 42.4 secs Computing kpt #: 247 total cpu time spent up to now is 42.5 secs Computing kpt #: 248 total cpu time spent up to now is 42.7 secs Computing kpt #: 249 total cpu time spent up to now is 42.8 secs Computing kpt #: 250 total cpu time spent up to now is 42.9 secs Computing kpt #: 251 total cpu time spent up to now is 43.1 secs Computing kpt #: 252 total cpu time spent up to now is 43.2 secs Computing kpt #: 253 total cpu time spent up to now is 43.4 secs Computing kpt #: 254 total cpu time spent up to now is 43.5 secs Computing kpt #: 255 total cpu time spent up to now is 43.7 secs Computing kpt #: 256 total cpu time spent up to now is 43.8 secs Computing kpt #: 257 total cpu time spent up to now is 44.0 secs Computing kpt #: 258 total cpu time spent up to now is 44.1 secs Computing kpt #: 259 total cpu time spent up to now is 44.3 secs Computing kpt #: 260 total cpu time spent up to now is 44.4 secs Computing kpt #: 261 total cpu time spent up to now is 45.2 secs Computing kpt #: 262 total cpu time spent up to now is 45.3 secs Computing kpt #: 263 total cpu time spent up to now is 45.5 secs Computing kpt #: 264 total cpu time spent up to now is 45.6 secs Computing kpt #: 265 total cpu time spent up to now is 45.7 secs Computing kpt #: 266 total cpu time spent up to now is 45.9 secs Computing kpt #: 267 total cpu time spent up to now is 46.0 secs Computing kpt #: 268 total cpu time spent up to now is 46.2 secs Computing kpt #: 269 total cpu time spent up to now is 46.3 secs Computing kpt #: 270 total cpu time spent up to now is 46.5 secs Computing kpt #: 271 total cpu time spent up to now is 46.7 secs Computing kpt #: 272 total cpu time spent up to now is 46.8 secs Computing kpt #: 273 total cpu time spent up to now is 47.0 secs Computing kpt #: 274 total cpu time spent up to now is 47.1 secs Computing kpt #: 275 total cpu time spent up to now is 47.3 secs Computing kpt #: 276 total cpu time spent up to now is 47.4 secs Computing kpt #: 277 total cpu time spent up to now is 47.6 secs Computing kpt #: 278 total cpu time spent up to now is 47.7 secs Computing kpt #: 279 total cpu time spent up to now is 47.9 secs Computing kpt #: 280 total cpu time spent up to now is 48.1 secs Computing kpt #: 281 total cpu time spent up to now is 48.3 secs Computing kpt #: 282 total cpu time spent up to now is 48.5 secs Computing kpt #: 283 total cpu time spent up to now is 48.7 secs Computing kpt #: 284 total cpu time spent up to now is 48.9 secs Computing kpt #: 285 total cpu time spent up to now is 49.1 secs Computing kpt #: 286 total cpu time spent up to now is 49.3 secs Computing kpt #: 287 total cpu time spent up to now is 49.5 secs Computing kpt #: 288 total cpu time spent up to now is 49.7 secs Computing kpt #: 289 total cpu time spent up to now is 49.8 secs Computing kpt #: 290 total cpu time spent up to now is 50.0 secs Computing kpt #: 291 total cpu time spent up to now is 50.2 secs Computing kpt #: 292 total cpu time spent up to now is 50.4 secs Computing kpt #: 293 total cpu time spent up to now is 50.6 secs Computing kpt #: 294 total cpu time spent up to now is 50.7 secs Computing kpt #: 295 total cpu time spent up to now is 50.9 secs Computing kpt #: 296 total cpu time spent up to now is 51.0 secs Computing kpt #: 297 total cpu time spent up to now is 51.2 secs Computing kpt #: 298 total cpu time spent up to now is 51.4 secs Computing kpt #: 299 total cpu time spent up to now is 51.5 secs Computing kpt #: 300 total cpu time spent up to now is 51.7 secs Computing kpt #: 301 total cpu time spent up to now is 51.9 secs Computing kpt #: 302 total cpu time spent up to now is 52.0 secs Computing kpt #: 303 total cpu time spent up to now is 52.2 secs Computing kpt #: 304 total cpu time spent up to now is 52.3 secs Computing kpt #: 305 total cpu time spent up to now is 52.5 secs Computing kpt #: 306 total cpu time spent up to now is 52.7 secs Computing kpt #: 307 total cpu time spent up to now is 52.8 secs Computing kpt #: 308 total cpu time spent up to now is 53.0 secs Computing kpt #: 309 total cpu time spent up to now is 53.1 secs Computing kpt #: 310 total cpu time spent up to now is 53.3 secs Computing kpt #: 311 total cpu time spent up to now is 53.5 secs Computing kpt #: 312 total cpu time spent up to now is 53.6 secs Computing kpt #: 313 total cpu time spent up to now is 53.8 secs Computing kpt #: 314 total cpu time spent up to now is 53.9 secs Computing kpt #: 315 total cpu time spent up to now is 54.1 secs Computing kpt #: 316 total cpu time spent up to now is 54.3 secs Computing kpt #: 317 total cpu time spent up to now is 54.4 secs Computing kpt #: 318 total cpu time spent up to now is 54.5 secs Computing kpt #: 319 total cpu time spent up to now is 54.7 secs Computing kpt #: 320 total cpu time spent up to now is 54.8 secs Computing kpt #: 321 total cpu time spent up to now is 55.0 secs Computing kpt #: 322 total cpu time spent up to now is 55.1 secs Computing kpt #: 323 total cpu time spent up to now is 55.2 secs Computing kpt #: 324 total cpu time spent up to now is 55.4 secs Computing kpt #: 325 total cpu time spent up to now is 55.5 secs Computing kpt #: 326 total cpu time spent up to now is 55.6 secs Computing kpt #: 327 total cpu time spent up to now is 55.8 secs Computing kpt #: 328 total cpu time spent up to now is 55.9 secs Computing kpt #: 329 total cpu time spent up to now is 56.0 secs Computing kpt #: 330 total cpu time spent up to now is 56.2 secs Computing kpt #: 331 total cpu time spent up to now is 56.3 secs Computing kpt #: 332 total cpu time spent up to now is 56.4 secs Computing kpt #: 333 total cpu time spent up to now is 56.6 secs Computing kpt #: 334 total cpu time spent up to now is 56.7 secs Computing kpt #: 335 total cpu time spent up to now is 56.8 secs Computing kpt #: 336 total cpu time spent up to now is 57.0 secs Computing kpt #: 337 total cpu time spent up to now is 57.1 secs Computing kpt #: 338 total cpu time spent up to now is 57.2 secs Computing kpt #: 339 total cpu time spent up to now is 57.4 secs Computing kpt #: 340 total cpu time spent up to now is 57.5 secs Computing kpt #: 341 total cpu time spent up to now is 57.6 secs Computing kpt #: 342 total cpu time spent up to now is 57.8 secs Computing kpt #: 343 total cpu time spent up to now is 57.9 secs ethr = 5.00E-08, avg # of iterations = 19.2 total cpu time spent up to now is 57.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2249 PWs) bands (ev): -18.7674 -18.7674 -18.5225 -18.5225 -5.5291 -5.5291 -4.7556 -4.7556 -3.6252 -3.6252 -2.8450 -2.8450 -2.6005 -2.6005 -2.5682 -2.5682 6.9381 6.9381 8.4223 8.4223 11.6137 11.6137 11.7199 11.7199 11.9519 11.9519 12.3592 12.3592 k = 0.0106 0.0061-0.0000 ( 2249 PWs) bands (ev): -18.7672 -18.7672 -18.5225 -18.5225 -5.5290 -5.5290 -4.7561 -4.7561 -3.6255 -3.6255 -2.8459 -2.8459 -2.6015 -2.6015 -2.5687 -2.5687 6.9412 6.9412 8.4252 8.4252 11.6081 11.6081 11.7136 11.7136 11.9640 11.9640 12.3584 12.3585 k = 0.0213 0.0123-0.0000 ( 2261 PWs) bands (ev): -18.7667 -18.7667 -18.5222 -18.5222 -5.5286 -5.5286 -4.7578 -4.7578 -3.6264 -3.6264 -2.8485 -2.8485 -2.6047 -2.6047 -2.5701 -2.5701 6.9503 6.9503 8.4338 8.4338 11.5870 11.5870 11.7047 11.7047 11.9946 11.9946 12.3551 12.3551 k = 0.0319 0.0184-0.0000 ( 2257 PWs) bands (ev): -18.7657 -18.7657 -18.5218 -18.5218 -5.5280 -5.5280 -4.7607 -4.7607 -3.6279 -3.6279 -2.8529 -2.8529 -2.6100 -2.6100 -2.5721 -2.5721 6.9656 6.9656 8.4480 8.4480 11.5470 11.5470 11.7059 11.7059 12.0349 12.0349 12.3461 12.3461 k = 0.0426 0.0246-0.0000 ( 2257 PWs) bands (ev): -18.7643 -18.7643 -18.5212 -18.5212 -5.5271 -5.5271 -4.7646 -4.7646 -3.6300 -3.6300 -2.8589 -2.8589 -2.6177 -2.6177 -2.5748 -2.5748 6.9868 6.9868 8.4678 8.4678 11.4929 11.4929 11.7181 11.7181 12.0793 12.0793 12.3279 12.3279 k = 0.0532 0.0307-0.0000 ( 2257 PWs) bands (ev): -18.7626 -18.7626 -18.5205 -18.5205 -5.5261 -5.5261 -4.7697 -4.7697 -3.6327 -3.6327 -2.8665 -2.8665 -2.6279 -2.6279 -2.5778 -2.5778 7.0139 7.0139 8.4929 8.4929 11.4306 11.4306 11.7385 11.7385 12.1251 12.1251 12.2987 12.2987 k = 0.0638 0.0369-0.0000 ( 2257 PWs) bands (ev): -18.7604 -18.7604 -18.5196 -18.5196 -5.5248 -5.5248 -4.7759 -4.7759 -3.6359 -3.6359 -2.8756 -2.8756 -2.6404 -2.6404 -2.5813 -2.5813 7.0467 7.0467 8.5232 8.5232 11.3632 11.3632 11.7655 11.7655 12.1702 12.1702 12.2550 12.2550 k = 0.0745 0.0430-0.0000 ( 2265 PWs) bands (ev): -18.7579 -18.7579 -18.5186 -18.5186 -5.5233 -5.5233 -4.7832 -4.7832 -3.6396 -3.6396 -2.8862 -2.8862 -2.6552 -2.6552 -2.5851 -2.5851 7.0851 7.0851 8.5584 8.5584 11.2926 11.2926 11.7985 11.7985 12.1867 12.1867 12.2076 12.2076 k = 0.0851 0.0491-0.0000 ( 2259 PWs) bands (ev): -18.7551 -18.7551 -18.5175 -18.5175 -5.5216 -5.5216 -4.7916 -4.7916 -3.6438 -3.6438 -2.8981 -2.8981 -2.6721 -2.6721 -2.5893 -2.5893 7.1287 7.1287 8.5982 8.5982 11.2202 11.2202 11.8370 11.8370 12.0962 12.0962 12.1940 12.1940 k = 0.0957 0.0553-0.0000 ( 2259 PWs) bands (ev): -18.7519 -18.7519 -18.5162 -18.5162 -5.5198 -5.5198 -4.8010 -4.8010 -3.6485 -3.6485 -2.9113 -2.9113 -2.6911 -2.6911 -2.5939 -2.5939 7.1775 7.1775 8.6420 8.6420 11.1469 11.1469 11.8805 11.8805 11.9923 11.9923 12.1486 12.1486 k = 0.1064 0.0614-0.0000 ( 2259 PWs) bands (ev): -18.7483 -18.7483 -18.5148 -18.5148 -5.5178 -5.5178 -4.8115 -4.8115 -3.6535 -3.6535 -2.9255 -2.9255 -2.7119 -2.7119 -2.5989 -2.5989 7.2311 7.2311 8.6896 8.6896 11.0735 11.0735 11.8788 11.8788 11.9315 11.9315 12.0982 12.0982 k = 0.1170 0.0676-0.0000 ( 2255 PWs) bands (ev): -18.7444 -18.7444 -18.5133 -18.5133 -5.5158 -5.5158 -4.8229 -4.8229 -3.6590 -3.6590 -2.9407 -2.9407 -2.7343 -2.7343 -2.6043 -2.6043 7.2892 7.2892 8.7402 8.7402 11.0010 11.0010 11.7641 11.7641 11.9837 11.9837 12.0468 12.0468 k = 0.1277 0.0737-0.0000 ( 2251 PWs) bands (ev): -18.7402 -18.7402 -18.5117 -18.5117 -5.5136 -5.5136 -4.8354 -4.8354 -3.6647 -3.6647 -2.9568 -2.9568 -2.7583 -2.7583 -2.6102 -2.6102 7.3515 7.3515 8.7932 8.7932 10.9301 10.9301 11.6460 11.6460 11.9898 11.9898 12.0466 12.0466 k = 0.1383 0.0798-0.0000 ( 2251 PWs) bands (ev): -18.7357 -18.7357 -18.5100 -18.5100 -5.5115 -5.5115 -4.8488 -4.8488 -3.6708 -3.6708 -2.9735 -2.9735 -2.7836 -2.7836 -2.6165 -2.6165 7.4176 7.4176 8.8478 8.8478 10.8617 10.8617 11.5266 11.5266 11.9379 11.9379 12.1094 12.1094 k = 0.1489 0.0860-0.0000 ( 2255 PWs) bands (ev): -18.7308 -18.7308 -18.5082 -18.5082 -5.5093 -5.5093 -4.8632 -4.8632 -3.6770 -3.6770 -2.9908 -2.9908 -2.8101 -2.8101 -2.6233 -2.6233 7.4872 7.4872 8.9030 8.9030 10.7968 10.7968 11.4069 11.4069 11.8859 11.8859 12.1779 12.1779 k = 0.1596 0.0921-0.0000 ( 2255 PWs) bands (ev): -18.7258 -18.7258 -18.5063 -18.5063 -5.5071 -5.5071 -4.8784 -4.8784 -3.6834 -3.6834 -3.0086 -3.0086 -2.8377 -2.8377 -2.6304 -2.6304 7.5598 7.5598 8.9577 8.9577 10.7365 10.7365 11.2877 11.2877 11.8354 11.8354 12.2501 12.2501 k = 0.1702 0.0983-0.0000 ( 2257 PWs) bands (ev): -18.7204 -18.7204 -18.5044 -18.5044 -5.5050 -5.5050 -4.8945 -4.8945 -3.6899 -3.6899 -3.0266 -3.0266 -2.8660 -2.8660 -2.6380 -2.6380 7.6351 7.6351 9.0106 9.0106 10.6817 10.6817 11.1696 11.1696 11.7873 11.7873 12.3109 12.3109 k = 0.1809 0.1044-0.0000 ( 2253 PWs) bands (ev): -18.7148 -18.7148 -18.5025 -18.5025 -5.5030 -5.5030 -4.9114 -4.9114 -3.6963 -3.6963 -3.0448 -3.0448 -2.8951 -2.8951 -2.6459 -2.6459 7.7124 7.7124 9.0601 9.0601 10.6335 10.6335 11.0532 11.0532 11.7424 11.7424 12.2774 12.2774 k = 0.1915 0.1106-0.0000 ( 2265 PWs) bands (ev): -18.7090 -18.7090 -18.5005 -18.5005 -5.5010 -5.5010 -4.9290 -4.9290 -3.7028 -3.7028 -3.0631 -3.0631 -2.9246 -2.9246 -2.6542 -2.6542 7.7915 7.7915 9.1048 9.1048 10.5930 10.5930 10.9392 10.9392 11.7017 11.7017 12.2275 12.2275 k = 0.2021 0.1167-0.0000 ( 2265 PWs) bands (ev): -18.7030 -18.7030 -18.4985 -18.4985 -5.4992 -5.4992 -4.9472 -4.9472 -3.7090 -3.7090 -3.0813 -3.0813 -2.9546 -2.9546 -2.6629 -2.6629 7.8716 7.8716 9.1430 9.1430 10.5605 10.5605 10.8286 10.8286 11.6659 11.6659 12.1769 12.1769 k = 0.2128 0.1228-0.0000 ( 2257 PWs) bands (ev): -18.6968 -18.6968 -18.4965 -18.4965 -5.4975 -5.4975 -4.9661 -4.9661 -3.7151 -3.7151 -3.0993 -3.0993 -2.9848 -2.9848 -2.6719 -2.6719 7.9522 7.9522 9.1732 9.1732 10.5351 10.5351 10.7237 10.7237 11.6358 11.6358 12.1266 12.1266 k = 0.2234 0.1290-0.0000 ( 2249 PWs) bands (ev): -18.6905 -18.6905 -18.4945 -18.4945 -5.4960 -5.4960 -4.9856 -4.9856 -3.7209 -3.7209 -3.1171 -3.1171 -3.0152 -3.0152 -2.6811 -2.6811 8.0328 8.0328 9.1945 9.1945 10.5089 10.5089 10.6328 10.6328 11.6125 11.6125 12.0771 12.0771 k = 0.2340 0.1351-0.0000 ( 2245 PWs) bands (ev): -18.6840 -18.6840 -18.4926 -18.4926 -5.4947 -5.4947 -5.0055 -5.0055 -3.7263 -3.7263 -3.1345 -3.1345 -3.0455 -3.0455 -2.6907 -2.6907 8.1126 8.1126 9.2064 9.2064 10.4557 10.4557 10.5824 10.5824 11.5968 11.5968 12.0287 12.0287 k = 0.2447 0.1413-0.0000 ( 2237 PWs) bands (ev): -18.6774 -18.6774 -18.4907 -18.4907 -5.4936 -5.4936 -5.0258 -5.0258 -3.7313 -3.7313 -3.1515 -3.1515 -3.0756 -3.0756 -2.7005 -2.7005 8.1911 8.1911 9.2090 9.2090 10.3707 10.3707 10.5763 10.5763 11.5895 11.5895 11.9816 11.9816 k = 0.2553 0.1474-0.0000 ( 2229 PWs) bands (ev): -18.6707 -18.6707 -18.4888 -18.4888 -5.4927 -5.4927 -5.0465 -5.0465 -3.7358 -3.7358 -3.1681 -3.1681 -3.1055 -3.1055 -2.7105 -2.7105 8.2674 8.2674 9.2031 9.2031 10.2775 10.2775 10.5900 10.5900 11.5913 11.5913 11.9360 11.9360 k = 0.2660 0.1536-0.0000 ( 2233 PWs) bands (ev): -18.6639 -18.6639 -18.4871 -18.4871 -5.4920 -5.4920 -5.0674 -5.0674 -3.7397 -3.7397 -3.1841 -3.1841 -3.1349 -3.1349 -2.7207 -2.7207 8.3408 8.3408 9.1902 9.1902 10.1843 10.1843 10.6135 10.6135 11.6025 11.6025 11.8921 11.8921 k = 0.2766 0.1597-0.0000 ( 2235 PWs) bands (ev): -18.6571 -18.6571 -18.4854 -18.4854 -5.4914 -5.4914 -5.0884 -5.0884 -3.7430 -3.7430 -3.1997 -3.1997 -3.1637 -3.1637 -2.7310 -2.7310 8.4106 8.4106 9.1716 9.1716 10.0932 10.0932 10.6432 10.6432 11.6231 11.6231 11.8505 11.8505 k = 0.2872 0.1658-0.0000 ( 2235 PWs) bands (ev): -18.6503 -18.6503 -18.4838 -18.4838 -5.4910 -5.4910 -5.1095 -5.1095 -3.7457 -3.7457 -3.2152 -3.2152 -3.1915 -3.1915 -2.7414 -2.7414 8.4759 8.4759 9.1491 9.1491 10.0052 10.0052 10.6768 10.6768 11.6515 11.6515 11.8123 11.8123 k = 0.2979 0.1720-0.0000 ( 2235 PWs) bands (ev): -18.6435 -18.6435 -18.4823 -18.4823 -5.4908 -5.4908 -5.1306 -5.1306 -3.7477 -3.7477 -3.2320 -3.2320 -3.2166 -3.2166 -2.7519 -2.7519 8.5359 8.5359 9.1243 9.1243 9.9204 9.9204 10.7132 10.7132 11.6826 11.6826 11.7822 11.7822 k = 0.3085 0.1781-0.0000 ( 2231 PWs) bands (ev): -18.6367 -18.6367 -18.4810 -18.4810 -5.4907 -5.4907 -5.1517 -5.1517 -3.7489 -3.7489 -3.2537 -3.2537 -3.2355 -3.2355 -2.7623 -2.7623 8.5896 8.5896 9.0988 9.0988 9.8393 9.8393 10.7516 10.7516 11.6945 11.6945 11.7806 11.7806 k = 0.3191 0.1843-0.0000 ( 2227 PWs) bands (ev): -18.6300 -18.6300 -18.4798 -18.4798 -5.4907 -5.4907 -5.1725 -5.1725 -3.7494 -3.7494 -3.2787 -3.2787 -3.2495 -3.2495 -2.7727 -2.7727 8.6361 8.6361 9.0742 9.0742 9.7620 9.7620 10.7918 10.7918 11.6742 11.6742 11.8188 11.8188 k = 0.3298 0.1904-0.0000 ( 2230 PWs) bands (ev): -18.6233 -18.6233 -18.4787 -18.4787 -5.4907 -5.4907 -5.1930 -5.1930 -3.7491 -3.7491 -3.3042 -3.3042 -3.2616 -3.2616 -2.7830 -2.7830 8.6743 8.6743 9.0522 9.0522 9.6886 9.6886 10.8337 10.8337 11.6445 11.6445 11.8710 11.8710 k = 0.3404 0.1965-0.0000 ( 2234 PWs) bands (ev): -18.6168 -18.6168 -18.4778 -18.4778 -5.4907 -5.4907 -5.2132 -5.2132 -3.7480 -3.7480 -3.3292 -3.3292 -3.2726 -3.2726 -2.7932 -2.7932 8.7030 8.7030 9.0344 9.0344 9.6191 9.6191 10.8775 10.8775 11.6140 11.6140 11.9245 11.9245 k = 0.3511 0.2027-0.0000 ( 2238 PWs) bands (ev): -18.6105 -18.6105 -18.4770 -18.4770 -5.4907 -5.4907 -5.2329 -5.2329 -3.7462 -3.7462 -3.3534 -3.3534 -3.2827 -3.2827 -2.8031 -2.8031 8.7215 8.7215 9.0223 9.0223 9.5538 9.5538 10.9231 10.9231 11.5844 11.5844 11.9699 11.9699 k = 0.3617 0.2088-0.0000 ( 2238 PWs) bands (ev): -18.6043 -18.6043 -18.4764 -18.4764 -5.4906 -5.4906 -5.2520 -5.2520 -3.7435 -3.7435 -3.3769 -3.3769 -3.2918 -3.2918 -2.8128 -2.8128 8.7297 8.7297 9.0163 9.0163 9.4927 9.4927 10.9703 10.9703 11.5564 11.5564 11.9968 11.9968 k = 0.3723 0.2150-0.0000 ( 2230 PWs) bands (ev): -18.5983 -18.5983 -18.4759 -18.4759 -5.4904 -5.4904 -5.2706 -5.2706 -3.7402 -3.7402 -3.3996 -3.3996 -3.3002 -3.3002 -2.8221 -2.8221 8.7289 8.7289 9.0158 9.0158 9.4359 9.4359 11.0189 11.0189 11.5301 11.5301 12.0051 12.0051 k = 0.3830 0.2211-0.0000 ( 2230 PWs) bands (ev): -18.5926 -18.5926 -18.4756 -18.4756 -5.4899 -5.4899 -5.2884 -5.2884 -3.7361 -3.7361 -3.4213 -3.4213 -3.3077 -3.3077 -2.8310 -2.8310 8.7214 8.7214 9.0192 9.0192 9.3834 9.3834 11.0684 11.0684 11.5057 11.5057 12.0036 12.0036 k = 0.3936 0.2273-0.0000 ( 2232 PWs) bands (ev): -18.5872 -18.5872 -18.4754 -18.4754 -5.4892 -5.4892 -5.3055 -5.3055 -3.7313 -3.7313 -3.4421 -3.4421 -3.3145 -3.3145 -2.8395 -2.8395 8.7095 8.7095 9.0248 9.0248 9.3352 9.3352 11.1181 11.1181 11.4833 11.4833 11.9983 11.9983 k = 0.4043 0.2334-0.0000 ( 2232 PWs) bands (ev): -18.5821 -18.5821 -18.4754 -18.4754 -5.4882 -5.4882 -5.3217 -5.3217 -3.7259 -3.7259 -3.4619 -3.4619 -3.3205 -3.3205 -2.8474 -2.8474 8.6955 8.6955 9.0311 9.0311 9.2915 9.2915 11.1673 11.1673 11.4630 11.4630 11.9917 11.9917 k = 0.4149 0.2395-0.0000 ( 2230 PWs) bands (ev): -18.5773 -18.5773 -18.4754 -18.4754 -5.4869 -5.4869 -5.3369 -5.3369 -3.7200 -3.7200 -3.4806 -3.4806 -3.3258 -3.3258 -2.8547 -2.8547 8.6807 8.6807 9.0371 9.0371 9.2523 9.2523 11.2150 11.2150 11.4447 11.4447 11.9850 11.9850 k = 0.4255 0.2457-0.0000 ( 2234 PWs) bands (ev): -18.5729 -18.5729 -18.4756 -18.4756 -5.4852 -5.4852 -5.3512 -5.3512 -3.7136 -3.7136 -3.4982 -3.4982 -3.3303 -3.3303 -2.8613 -2.8613 8.6662 8.6662 9.0425 9.0425 9.2176 9.2176 11.2604 11.2604 11.4285 11.4285 11.9787 11.9787 k = 0.4362 0.2518-0.0000 ( 2238 PWs) bands (ev): -18.5690 -18.5690 -18.4758 -18.4758 -5.4832 -5.4832 -5.3643 -5.3643 -3.7068 -3.7068 -3.5147 -3.5147 -3.3342 -3.3342 -2.8672 -2.8672 8.6527 8.6527 9.0471 9.0471 9.1875 9.1875 11.3024 11.3024 11.4145 11.4145 11.9730 11.9730 k = 0.4468 0.2580-0.0000 ( 2240 PWs) bands (ev): -18.5656 -18.5656 -18.4761 -18.4761 -5.4808 -5.4808 -5.3762 -5.3762 -3.6998 -3.6998 -3.5298 -3.5298 -3.3375 -3.3375 -2.8723 -2.8723 8.6408 8.6408 9.0507 9.0507 9.1619 9.1619 11.3399 11.3399 11.4027 11.4027 11.9681 11.9681 k = 0.4574 0.2641-0.0000 ( 2244 PWs) bands (ev): -18.5627 -18.5627 -18.4764 -18.4764 -5.4783 -5.4783 -5.3867 -5.3867 -3.6930 -3.6930 -3.5432 -3.5432 -3.3401 -3.3401 -2.8765 -2.8765 8.6306 8.6306 9.0535 9.0535 9.1409 9.1409 11.3717 11.3717 11.3935 11.3935 11.9640 11.9640 k = 0.4681 0.2702-0.0000 ( 2244 PWs) bands (ev): -18.5604 -18.5604 -18.4767 -18.4767 -5.4757 -5.4757 -5.3955 -5.3955 -3.6866 -3.6866 -3.5548 -3.5548 -3.3421 -3.3421 -2.8799 -2.8799 8.6225 8.6225 9.0556 9.0556 9.1246 9.1246 11.3836 11.3836 11.4002 11.4002 11.9608 11.9608 k = 0.4787 0.2764-0.0000 ( 2248 PWs) bands (ev): -18.5588 -18.5588 -18.4769 -18.4769 -5.4734 -5.4734 -5.4023 -5.4023 -3.6812 -3.6812 -3.5638 -3.5638 -3.3435 -3.3435 -2.8823 -2.8823 8.6167 8.6167 9.0570 9.0570 9.1130 9.1130 11.3790 11.3790 11.4188 11.4188 11.9585 11.9585 k = 0.4894 0.2825-0.0000 ( 2248 PWs) bands (ev): -18.5577 -18.5577 -18.4771 -18.4771 -5.4717 -5.4717 -5.4067 -5.4067 -3.6775 -3.6775 -3.5697 -3.5697 -3.3444 -3.3444 -2.8837 -2.8837 8.6131 8.6131 9.0578 9.0578 9.1060 9.1060 11.3758 11.3758 11.4305 11.4305 11.9571 11.9571 k = 0.5000 0.2887-0.0000 ( 2240 PWs) bands (ev): -18.5574 -18.5574 -18.4771 -18.4771 -5.4711 -5.4711 -5.4082 -5.4082 -3.6762 -3.6762 -3.5717 -3.5717 -3.3447 -3.3447 -2.8842 -2.8842 8.6119 8.6119 9.0581 9.0581 9.1036 9.1036 11.3748 11.3748 11.4345 11.4345 11.9566 11.9566 k = 0.5000 0.2887-0.0000 ( 2240 PWs) bands (ev): -18.5574 -18.5574 -18.4771 -18.4771 -5.4711 -5.4711 -5.4082 -5.4082 -3.6762 -3.6762 -3.5717 -3.5717 -3.3447 -3.3447 -2.8842 -2.8842 8.6119 8.6119 9.0581 9.0581 9.1036 9.1036 11.3748 11.3748 11.4345 11.4345 11.9566 11.9566 k = 0.4938 0.2994-0.0000 ( 2248 PWs) bands (ev): -18.5573 -18.5573 -18.4771 -18.4771 -5.4710 -5.4710 -5.4082 -5.4082 -3.6758 -3.6758 -3.5719 -3.5719 -3.3453 -3.3453 -2.8852 -2.8852 8.6157 8.6157 9.0612 9.0612 9.1034 9.1034 11.3728 11.3728 11.4325 11.4325 11.9557 11.9557 k = 0.4877 0.3101-0.0000 ( 2248 PWs) bands (ev): -18.5570 -18.5570 -18.4772 -18.4772 -5.4708 -5.4708 -5.4081 -5.4081 -3.6746 -3.6746 -3.5722 -3.5722 -3.3474 -3.3474 -2.8880 -2.8880 8.6270 8.6270 9.0702 9.0702 9.1028 9.1028 11.3670 11.3670 11.4268 11.4268 11.9531 11.9531 k = 0.4815 0.3208-0.0000 ( 2248 PWs) bands (ev): -18.5564 -18.5564 -18.4772 -18.4772 -5.4705 -5.4705 -5.4080 -5.4080 -3.6726 -3.6726 -3.5728 -3.5728 -3.3508 -3.3508 -2.8927 -2.8927 8.6457 8.6457 9.0832 9.0832 9.1037 9.1037 11.3573 11.3573 11.4176 11.4176 11.9487 11.9487 k = 0.4753 0.3314-0.0000 ( 2252 PWs) bands (ev): -18.5557 -18.5557 -18.4773 -18.4773 -5.4700 -5.4700 -5.4079 -5.4079 -3.6699 -3.6699 -3.5736 -3.5736 -3.3554 -3.3554 -2.8993 -2.8993 8.6718 8.6718 9.0904 9.0904 9.1158 9.1158 11.3438 11.3438 11.4051 11.4051 11.9426 11.9426 k = 0.4691 0.3421-0.0000 ( 2246 PWs) bands (ev): -18.5547 -18.5547 -18.4774 -18.4774 -5.4695 -5.4695 -5.4077 -5.4077 -3.6664 -3.6664 -3.5746 -3.5746 -3.3612 -3.3612 -2.9076 -2.9076 8.7051 8.7051 9.0889 9.0889 9.1418 9.1418 11.3264 11.3264 11.3899 11.3899 11.9347 11.9347 k = 0.4630 0.3528-0.0000 ( 2244 PWs) bands (ev): -18.5536 -18.5536 -18.4775 -18.4775 -5.4688 -5.4688 -5.4075 -5.4075 -3.6622 -3.6622 -3.5758 -3.5758 -3.3681 -3.3681 -2.9175 -2.9175 8.7454 8.7454 9.0847 9.0847 9.1753 9.1753 11.3051 11.3051 11.3727 11.3727 11.9250 11.9250 k = 0.4568 0.3635-0.0000 ( 2246 PWs) bands (ev): -18.5522 -18.5522 -18.4777 -18.4777 -5.4680 -5.4680 -5.4074 -5.4074 -3.6575 -3.6575 -3.5770 -3.5770 -3.3760 -3.3760 -2.9291 -2.9291 8.7924 8.7924 9.0792 9.0792 9.2147 9.2147 11.2797 11.2797 11.3545 11.3545 11.9136 11.9136 k = 0.4506 0.3742-0.0000 ( 2246 PWs) bands (ev): -18.5507 -18.5507 -18.4779 -18.4779 -5.4671 -5.4671 -5.4072 -5.4072 -3.6522 -3.6522 -3.5783 -3.5783 -3.3847 -3.3847 -2.9422 -2.9422 8.8458 8.8458 9.0727 9.0727 9.2593 9.2593 11.2500 11.2500 11.3359 11.3359 11.9004 11.9004 k = 0.4444 0.3849-0.0000 ( 2246 PWs) bands (ev): -18.5490 -18.5490 -18.4782 -18.4782 -5.4661 -5.4661 -5.4071 -5.4071 -3.6465 -3.6465 -3.5796 -3.5796 -3.3940 -3.3940 -2.9567 -2.9567 8.9054 8.9054 9.0652 9.0652 9.3087 9.3087 11.2162 11.2162 11.3178 11.3178 11.8855 11.8855 k = 0.4383 0.3956-0.0000 ( 2246 PWs) bands (ev): -18.5471 -18.5471 -18.4785 -18.4785 -5.4651 -5.4651 -5.4071 -5.4071 -3.6407 -3.6407 -3.5807 -3.5807 -3.4037 -3.4037 -2.9724 -2.9724 8.9705 8.9705 9.0568 9.0568 9.3621 9.3621 11.1784 11.1784 11.3007 11.3007 11.8689 11.8689 k = 0.4321 0.4063-0.0000 ( 2246 PWs) bands (ev): -18.5451 -18.5451 -18.4789 -18.4789 -5.4640 -5.4640 -5.4072 -5.4072 -3.6348 -3.6348 -3.5815 -3.5815 -3.4136 -3.4136 -2.9892 -2.9892 9.0399 9.0399 9.0486 9.0486 9.4192 9.4192 11.1371 11.1371 11.2850 11.2850 11.8505 11.8505 k = 0.4259 0.4170-0.0000 ( 2244 PWs) bands (ev): -18.5429 -18.5429 -18.4793 -18.4793 -5.4628 -5.4628 -5.4073 -5.4073 -3.6294 -3.6294 -3.5817 -3.5817 -3.4234 -3.4234 -3.0071 -3.0071 9.0374 9.0374 9.1162 9.1162 9.4792 9.4792 11.0926 11.0926 11.2711 11.2711 11.8306 11.8306 k = 0.4198 0.4277-0.0000 ( 2236 PWs) bands (ev): -18.5405 -18.5405 -18.4799 -18.4799 -5.4616 -5.4616 -5.4076 -5.4076 -3.6249 -3.6249 -3.5811 -3.5811 -3.4328 -3.4328 -3.0258 -3.0258 9.0268 9.0268 9.1953 9.1953 9.5415 9.5415 11.0453 11.0453 11.2595 11.2595 11.8090 11.8090 k = 0.4136 0.4384-0.0000 ( 2232 PWs) bands (ev): -18.5381 -18.5381 -18.4805 -18.4805 -5.4603 -5.4603 -5.4081 -5.4081 -3.6215 -3.6215 -3.5795 -3.5795 -3.4412 -3.4412 -3.0452 -3.0452 9.0156 9.0156 9.2778 9.2778 9.6053 9.6053 10.9957 10.9957 11.2502 11.2502 11.7859 11.7859 k = 0.4074 0.4491-0.0000 ( 2224 PWs) bands (ev): -18.5355 -18.5355 -18.4812 -18.4812 -5.4589 -5.4589 -5.4087 -5.4087 -3.6196 -3.6196 -3.5773 -3.5773 -3.4482 -3.4482 -3.0652 -3.0652 9.0039 9.0039 9.3629 9.3629 9.6698 9.6698 10.9440 10.9440 11.2437 11.2437 11.7614 11.7614 k = 0.4012 0.4597-0.0000 ( 2222 PWs) bands (ev): -18.5328 -18.5328 -18.4820 -18.4820 -5.4576 -5.4576 -5.4096 -5.4096 -3.6189 -3.6189 -3.5750 -3.5750 -3.4531 -3.4531 -3.0857 -3.0857 8.9920 8.9920 9.4498 9.4498 9.7343 9.7343 10.8908 10.8908 11.2400 11.2400 11.7356 11.7356 k = 0.3951 0.4704-0.0000 ( 2222 PWs) bands (ev): -18.5300 -18.5300 -18.4829 -18.4829 -5.4561 -5.4561 -5.4106 -5.4106 -3.6191 -3.6191 -3.5733 -3.5733 -3.4553 -3.4553 -3.1064 -3.1064 8.9799 8.9799 9.5374 9.5374 9.7980 9.7980 10.8364 10.8364 11.2394 11.2394 11.7085 11.7085 k = 0.3889 0.4811-0.0000 ( 2220 PWs) bands (ev): -18.5272 -18.5272 -18.4840 -18.4840 -5.4546 -5.4546 -5.4119 -5.4119 -3.6200 -3.6200 -3.5730 -3.5730 -3.4544 -3.4544 -3.1273 -3.1273 8.9680 8.9680 9.6246 9.6246 9.8601 9.8601 10.7813 10.7813 11.2418 11.2418 11.6803 11.6803 k = 0.3827 0.4918-0.0000 ( 2220 PWs) bands (ev): -18.5243 -18.5243 -18.4852 -18.4852 -5.4531 -5.4531 -5.4133 -5.4133 -3.6212 -3.6212 -3.5741 -3.5741 -3.4504 -3.4504 -3.1482 -3.1482 8.9563 8.9563 9.7099 9.7099 9.9203 9.9203 10.7257 10.7257 11.2475 11.2475 11.6512 11.6512 k = 0.3765 0.5025-0.0000 ( 2216 PWs) bands (ev): -18.5214 -18.5214 -18.4866 -18.4866 -5.4514 -5.4514 -5.4151 -5.4151 -3.6226 -3.6226 -3.5766 -3.5766 -3.4434 -3.4434 -3.1688 -3.1688 8.9452 8.9452 9.7916 9.7916 9.9782 9.9782 10.6701 10.6701 11.2563 11.2563 11.6213 11.6213 k = 0.3704 0.5132-0.0000 ( 2216 PWs) bands (ev): -18.5184 -18.5184 -18.4881 -18.4881 -5.4497 -5.4497 -5.4170 -5.4170 -3.6241 -3.6241 -3.5798 -3.5798 -3.4343 -3.4343 -3.1891 -3.1891 8.9348 8.9348 9.8676 9.8676 10.0339 10.0339 10.6150 10.6150 11.2682 11.2682 11.5908 11.5908 k = 0.3642 0.5239-0.0000 ( 2222 PWs) bands (ev): -18.5155 -18.5155 -18.4898 -18.4898 -5.4478 -5.4478 -5.4192 -5.4192 -3.6256 -3.6256 -3.5832 -3.5832 -3.4235 -3.4235 -3.2087 -3.2087 8.9254 8.9254 9.9354 9.9354 10.0880 10.0880 10.5608 10.5608 11.2833 11.2833 11.5599 11.5599 k = 0.3580 0.5346-0.0000 ( 2220 PWs) bands (ev): -18.5125 -18.5125 -18.4916 -18.4916 -5.4459 -5.4459 -5.4216 -5.4216 -3.6270 -3.6270 -3.5865 -3.5865 -3.4120 -3.4120 -3.2271 -3.2271 8.9172 8.9172 9.9924 9.9924 10.1411 10.1411 10.5082 10.5082 11.3012 11.3012 11.5288 11.5288 k = 0.3519 0.5453-0.0000 ( 2220 PWs) bands (ev): -18.5095 -18.5095 -18.4937 -18.4937 -5.4438 -5.4438 -5.4241 -5.4241 -3.6283 -3.6283 -3.5892 -3.5892 -3.4004 -3.4004 -3.2439 -3.2439 8.9105 8.9105 10.0369 10.0369 10.1928 10.1928 10.4580 10.4580 11.3220 11.3220 11.4976 11.4976 k = 0.3457 0.5560-0.0000 ( 2223 PWs) bands (ev): -18.5066 -18.5066 -18.4959 -18.4959 -5.4416 -5.4416 -5.4267 -5.4267 -3.6293 -3.6293 -3.5912 -3.5912 -3.3900 -3.3900 -3.2580 -3.2580 8.9054 8.9054 10.0685 10.0685 10.2414 10.2414 10.4114 10.4114 11.3452 11.3452 11.4670 11.4670 k = 0.3395 0.5667-0.0000 ( 2223 PWs) bands (ev): -18.5038 -18.5038 -18.4983 -18.4983 -5.4396 -5.4396 -5.4290 -5.4290 -3.6300 -3.6300 -3.5924 -3.5924 -3.3824 -3.3824 -3.2678 -3.2678 8.9022 8.9022 10.0874 10.0874 10.2831 10.2831 10.3713 10.3713 11.3699 11.3699 11.4378 11.4378 k = 0.3333 0.5774-0.0000 ( 2211 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4385 -5.4385 -5.4301 -5.4301 -3.6303 -3.6303 -3.5927 -3.5927 -3.3796 -3.3796 -3.2714 -3.2714 8.9011 8.9011 10.0937 10.0937 10.3046 10.3046 10.3502 10.3502 11.3870 11.3870 11.4192 11.4192 k = 0.3333 0.5774-0.0000 ( 2211 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4385 -5.4385 -5.4301 -5.4301 -3.6303 -3.6303 -3.5927 -3.5927 -3.3796 -3.3796 -3.2714 -3.2714 8.9011 8.9011 10.0937 10.0937 10.3046 10.3046 10.3502 10.3502 11.3870 11.3870 11.4192 11.4192 k = 0.3272 0.5667-0.0000 ( 2223 PWs) bands (ev): -18.5039 -18.5039 -18.4983 -18.4983 -5.4397 -5.4397 -5.4288 -5.4288 -3.6300 -3.6300 -3.5924 -3.5924 -3.3823 -3.3823 -3.2678 -3.2678 8.9023 8.9023 10.0875 10.0875 10.2895 10.2895 10.3648 10.3648 11.3691 11.3691 11.4385 11.4385 k = 0.3210 0.5560-0.0000 ( 2219 PWs) bands (ev): -18.5069 -18.5069 -18.4957 -18.4957 -5.4423 -5.4423 -5.4257 -5.4257 -3.6291 -3.6291 -3.5915 -3.5915 -3.3896 -3.3896 -3.2582 -3.2582 8.9059 8.9059 10.0699 10.0699 10.2693 10.2693 10.3822 10.3822 11.3419 11.3419 11.4704 11.4704 k = 0.3148 0.5453-0.0000 ( 2219 PWs) bands (ev): -18.5102 -18.5102 -18.4932 -18.4932 -5.4455 -5.4455 -5.4217 -5.4217 -3.6275 -3.6275 -3.5901 -3.5901 -3.3992 -3.3992 -3.2445 -3.2445 8.9122 8.9122 10.0437 10.0437 10.2526 10.2526 10.3917 10.3917 11.3144 11.3144 11.5055 11.5055 k = 0.3086 0.5346-0.0000 ( 2219 PWs) bands (ev): -18.5138 -18.5138 -18.4908 -18.4908 -5.4488 -5.4488 -5.4170 -5.4170 -3.6253 -3.6253 -3.5884 -3.5884 -3.4094 -3.4094 -3.2282 -3.2282 8.9212 8.9212 10.0123 10.0123 10.2382 10.2382 10.3920 10.3920 11.2879 11.2879 11.5429 11.5429 k = 0.3025 0.5239-0.0000 ( 2225 PWs) bands (ev): -18.5175 -18.5175 -18.4885 -18.4885 -5.4522 -5.4522 -5.4116 -5.4116 -3.6228 -3.6228 -3.5865 -3.5865 -3.4190 -3.4190 -3.2102 -3.2102 8.9331 8.9331 9.9783 9.9783 10.2244 10.2244 10.3829 10.3829 11.2626 11.2626 11.5822 11.5822 k = 0.2963 0.5132-0.0000 ( 2225 PWs) bands (ev): -18.5215 -18.5215 -18.4864 -18.4864 -5.4555 -5.4555 -5.4055 -5.4055 -3.6204 -3.6204 -3.5842 -3.5842 -3.4271 -3.4271 -3.1912 -3.1912 8.9480 8.9480 9.9436 9.9436 10.2100 10.2100 10.3650 10.3650 11.2388 11.2388 11.6230 11.6230 k = 0.2901 0.5025-0.0000 ( 2223 PWs) bands (ev): -18.5258 -18.5258 -18.4844 -18.4844 -5.4588 -5.4588 -5.3988 -5.3988 -3.6188 -3.6188 -3.5812 -3.5812 -3.4330 -3.4330 -3.1715 -3.1715 8.9661 8.9661 9.9091 9.9091 10.1946 10.1946 10.3389 10.3389 11.2168 11.2168 11.6653 11.6653 k = 0.2840 0.4918-0.0000 ( 2225 PWs) bands (ev): -18.5302 -18.5302 -18.4826 -18.4826 -5.4620 -5.4620 -5.3913 -5.3913 -3.6189 -3.6189 -3.5769 -3.5769 -3.4363 -3.4363 -3.1513 -3.1513 8.9874 8.9874 9.8753 9.8753 10.1777 10.1777 10.3058 10.3058 11.1968 11.1968 11.7087 11.7087 k = 0.2778 0.4811-0.0000 ( 2221 PWs) bands (ev): -18.5349 -18.5349 -18.4810 -18.4810 -5.4650 -5.4650 -5.3831 -5.3831 -3.6212 -3.6212 -3.5707 -3.5707 -3.4367 -3.4367 -3.1307 -3.1307 9.0121 9.0121 9.8425 9.8425 10.1588 10.1588 10.2672 10.2672 11.1790 11.1790 11.7530 11.7530 k = 0.2716 0.4704-0.0000 ( 2233 PWs) bands (ev): -18.5398 -18.5398 -18.4796 -18.4796 -5.4679 -5.4679 -5.3741 -5.3741 -3.6259 -3.6259 -3.5626 -3.5626 -3.4344 -3.4344 -3.1100 -3.1100 9.0400 9.0400 9.8105 9.8105 10.1369 10.1369 10.2254 10.2254 11.1636 11.1636 11.7979 11.7979 k = 0.2654 0.4597-0.0000 ( 2237 PWs) bands (ev): -18.5449 -18.5449 -18.4783 -18.4783 -5.4705 -5.4705 -5.3642 -5.3642 -3.6325 -3.6325 -3.5527 -3.5527 -3.4294 -3.4294 -3.0891 -3.0891 9.0715 9.0715 9.7789 9.7789 10.1097 10.1097 10.1842 10.1842 11.1507 11.1507 11.8430 11.8430 k = 0.2593 0.4491-0.0000 ( 2237 PWs) bands (ev): -18.5503 -18.5503 -18.4772 -18.4772 -5.4729 -5.4729 -5.3536 -5.3536 -3.6405 -3.6405 -3.5412 -3.5412 -3.4222 -3.4222 -3.0681 -3.0681 9.1064 9.1064 9.7468 9.7468 10.0743 10.0743 10.1486 10.1486 11.1405 11.1405 11.8879 11.8879 k = 0.2531 0.4384-0.0000 ( 2237 PWs) bands (ev): -18.5558 -18.5558 -18.4764 -18.4764 -5.4751 -5.4751 -5.3421 -5.3421 -3.6492 -3.6492 -3.5284 -3.5284 -3.4129 -3.4129 -3.0472 -3.0472 9.1447 9.1447 9.7127 9.7127 10.0316 10.0316 10.1199 10.1199 11.1332 11.1332 11.9315 11.9315 k = 0.2469 0.4277-0.0000 ( 2237 PWs) bands (ev): -18.5616 -18.5616 -18.4757 -18.4757 -5.4771 -5.4771 -5.3298 -5.3298 -3.6584 -3.6584 -3.5144 -3.5144 -3.4020 -3.4020 -3.0264 -3.0264 9.1866 9.1866 9.6746 9.6746 9.9870 9.9870 10.0955 10.0955 11.1289 11.1289 11.9713 11.9713 k = 0.2407 0.4170-0.0000 ( 2237 PWs) bands (ev): -18.5675 -18.5675 -18.4752 -18.4752 -5.4788 -5.4788 -5.3166 -5.3166 -3.6677 -3.6677 -3.4993 -3.4993 -3.3896 -3.3896 -3.0057 -3.0057 9.2320 9.2320 9.6300 9.6300 9.9460 9.9460 10.0731 10.0731 11.1276 11.1276 11.9996 11.9996 k = 0.2346 0.4063-0.0000 ( 2235 PWs) bands (ev): -18.5737 -18.5737 -18.4749 -18.4749 -5.4803 -5.4803 -5.3027 -5.3027 -3.6768 -3.6768 -3.4831 -3.4831 -3.3759 -3.3759 -2.9852 -2.9852 9.2806 9.2806 9.5773 9.5773 9.9123 9.9123 10.0512 10.0512 11.1296 11.1296 11.9955 11.9955 k = 0.2284 0.3956-0.0000 ( 2235 PWs) bands (ev): -18.5799 -18.5799 -18.4748 -18.4748 -5.4816 -5.4816 -5.2879 -5.2879 -3.6856 -3.6856 -3.4661 -3.4661 -3.3611 -3.3611 -2.9650 -2.9650 9.3324 9.3324 9.5161 9.5161 9.8876 9.8876 10.0294 10.0294 11.1347 11.1347 11.9563 11.9563 k = 0.2222 0.3849-0.0000 ( 2239 PWs) bands (ev): -18.5864 -18.5864 -18.4749 -18.4749 -5.4827 -5.4827 -5.2723 -5.2723 -3.6939 -3.6939 -3.4482 -3.4482 -3.3452 -3.3452 -2.9449 -2.9449 9.3841 9.3841 9.4500 9.4500 9.8719 9.8719 10.0071 10.0071 11.1433 11.1433 11.9048 11.9048 k = 0.2160 0.3742-0.0000 ( 2235 PWs) bands (ev): -18.5929 -18.5929 -18.4751 -18.4751 -5.4837 -5.4837 -5.2560 -5.2560 -3.7015 -3.7015 -3.4295 -3.4295 -3.3283 -3.3283 -2.9253 -2.9253 9.3625 9.3625 9.4538 9.4538 9.8642 9.8642 9.9843 9.9843 11.1551 11.1551 11.8518 11.8518 k = 0.2099 0.3635-0.0000 ( 2241 PWs) bands (ev): -18.5996 -18.5996 -18.4756 -18.4756 -5.4844 -5.4844 -5.2390 -5.2390 -3.7084 -3.7084 -3.4101 -3.4101 -3.3105 -3.3105 -2.9059 -2.9059 9.2830 9.2830 9.5135 9.5135 9.8632 9.8632 9.9608 9.9608 11.1704 11.1704 11.8006 11.8006 k = 0.2037 0.3528-0.0000 ( 2237 PWs) bands (ev): -18.6064 -18.6064 -18.4762 -18.4762 -5.4851 -5.4851 -5.2214 -5.2214 -3.7145 -3.7145 -3.3902 -3.3902 -3.2918 -3.2918 -2.8869 -2.8869 9.1975 9.1975 9.5779 9.5779 9.8674 9.8674 9.9373 9.9373 11.1892 11.1892 11.7529 11.7529 k = 0.1975 0.3421-0.0000 ( 2237 PWs) bands (ev): -18.6133 -18.6133 -18.4770 -18.4770 -5.4857 -5.4857 -5.2032 -5.2032 -3.7197 -3.7197 -3.3697 -3.3697 -3.2722 -3.2722 -2.8684 -2.8684 9.1088 9.1088 9.6443 9.6443 9.8731 9.8731 9.9175 9.9175 11.2114 11.2114 11.7096 11.7096 k = 0.1914 0.3314-0.0000 ( 2237 PWs) bands (ev): -18.6203 -18.6203 -18.4780 -18.4780 -5.4862 -5.4862 -5.1844 -5.1844 -3.7239 -3.7239 -3.3488 -3.3488 -3.2517 -3.2517 -2.8503 -2.8503 9.0177 9.0177 9.7094 9.7094 9.8689 9.8689 9.9150 9.9150 11.2370 11.2370 11.6715 11.6715 k = 0.1852 0.3208-0.0000 ( 2245 PWs) bands (ev): -18.6273 -18.6273 -18.4791 -18.4791 -5.4868 -5.4868 -5.1652 -5.1652 -3.7273 -3.7273 -3.3276 -3.3276 -3.2304 -3.2304 -2.8326 -2.8326 8.9249 8.9249 9.7593 9.7593 9.8649 9.8649 9.9331 9.9331 11.2660 11.2660 11.6391 11.6391 k = 0.1790 0.3101-0.0000 ( 2241 PWs) bands (ev): -18.6344 -18.6344 -18.4804 -18.4804 -5.4873 -5.4873 -5.1457 -5.1457 -3.7296 -3.7296 -3.3062 -3.3062 -3.2082 -3.2082 -2.8155 -2.8155 8.8309 8.8309 9.7621 9.7621 9.8999 9.8999 9.9639 9.9639 11.2984 11.2984 11.6129 11.6129 k = 0.1728 0.2994-0.0000 ( 2241 PWs) bands (ev): -18.6414 -18.6414 -18.4818 -18.4818 -5.4879 -5.4879 -5.1258 -5.1258 -3.7311 -3.7311 -3.2845 -3.2845 -3.1851 -3.1851 -2.7988 -2.7988 8.7362 8.7362 9.7331 9.7331 9.9527 9.9527 10.0132 10.0132 11.3339 11.3339 11.5934 11.5934 k = 0.1667 0.2887-0.0000 ( 2237 PWs) bands (ev): -18.6485 -18.6485 -18.4833 -18.4833 -5.4885 -5.4885 -5.1057 -5.1057 -3.7316 -3.7316 -3.2628 -3.2628 -3.1612 -3.1612 -2.7827 -2.7827 8.6410 8.6410 9.6934 9.6934 9.9976 9.9976 10.0849 10.0849 11.3723 11.3723 11.5809 11.5809 k = 0.1605 0.2780-0.0000 ( 2237 PWs) bands (ev): -18.6555 -18.6555 -18.4849 -18.4849 -5.4893 -5.4893 -5.0855 -5.0855 -3.7311 -3.7311 -3.2411 -3.2411 -3.1365 -3.1365 -2.7672 -2.7672 8.5458 8.5458 9.6481 9.6481 10.0397 10.0397 10.1690 10.1690 11.4133 11.4133 11.5761 11.5761 k = 0.1543 0.2673-0.0000 ( 2235 PWs) bands (ev): -18.6625 -18.6625 -18.4866 -18.4866 -5.4902 -5.4902 -5.0653 -5.0653 -3.7298 -3.7298 -3.2194 -3.2194 -3.1110 -3.1110 -2.7522 -2.7522 8.4508 8.4508 9.5986 9.5986 10.0834 10.0834 10.2592 10.2592 11.4558 11.4558 11.5796 11.5796 k = 0.1481 0.2566-0.0000 ( 2231 PWs) bands (ev): -18.6694 -18.6694 -18.4884 -18.4884 -5.4912 -5.4912 -5.0451 -5.0451 -3.7276 -3.7276 -3.1978 -3.1978 -3.0848 -3.0848 -2.7377 -2.7377 8.3562 8.3562 9.5454 9.5454 10.1300 10.1300 10.3538 10.3538 11.4980 11.4980 11.5932 11.5932 k = 0.1420 0.2459-0.0000 ( 2233 PWs) bands (ev): -18.6763 -18.6763 -18.4903 -18.4903 -5.4924 -5.4924 -5.0250 -5.0250 -3.7247 -3.7247 -3.1763 -3.1763 -3.0580 -3.0580 -2.7239 -2.7239 8.2623 8.2623 9.4892 9.4892 10.1798 10.1798 10.4518 10.4518 11.5368 11.5368 11.6197 11.6197 k = 0.1358 0.2352-0.0000 ( 2235 PWs) bands (ev): -18.6830 -18.6830 -18.4923 -18.4923 -5.4938 -5.4938 -5.0051 -5.0051 -3.7211 -3.7211 -3.1549 -3.1549 -3.0306 -3.0306 -2.7107 -2.7107 8.1694 8.1694 9.4302 9.4302 10.2329 10.2329 10.5528 10.5528 11.5707 11.5707 11.6601 11.6601 k = 0.1296 0.2245-0.0000 ( 2235 PWs) bands (ev): -18.6896 -18.6896 -18.4942 -18.4942 -5.4952 -5.4952 -4.9856 -4.9856 -3.7169 -3.7169 -3.1337 -3.1337 -3.0028 -3.0028 -2.6981 -2.6981 8.0779 8.0779 9.3691 9.3691 10.2892 10.2892 10.6567 10.6567 11.6025 11.6025 11.7111 11.7111 k = 0.1235 0.2138-0.0000 ( 2239 PWs) bands (ev): -18.6960 -18.6960 -18.4962 -18.4962 -5.4969 -5.4969 -4.9665 -4.9665 -3.7121 -3.7121 -3.1127 -3.1127 -2.9748 -2.9748 -2.6861 -2.6861 7.9878 7.9878 9.3062 9.3062 10.3485 10.3485 10.7630 10.7630 11.6356 11.6356 11.7688 11.7688 k = 0.1173 0.2031-0.0000 ( 2241 PWs) bands (ev): -18.7023 -18.7023 -18.4982 -18.4982 -5.4987 -5.4987 -4.9478 -4.9478 -3.7068 -3.7068 -3.0920 -3.0920 -2.9465 -2.9465 -2.6747 -2.6747 7.8996 7.8996 9.2421 9.2421 10.4108 10.4108 10.8717 10.8717 11.6716 11.6716 11.8310 11.8310 k = 0.1111 0.1925-0.0000 ( 2243 PWs) bands (ev): -18.7084 -18.7084 -18.5003 -18.5003 -5.5006 -5.5006 -4.9297 -4.9297 -3.7012 -3.7012 -3.0716 -3.0716 -2.9183 -2.9183 -2.6640 -2.6640 7.8134 7.8134 9.1773 9.1773 10.4758 10.4758 10.9823 10.9823 11.7109 11.7109 11.8965 11.8965 k = 0.1049 0.1818-0.0000 ( 2247 PWs) bands (ev): -18.7143 -18.7143 -18.5023 -18.5023 -5.5026 -5.5026 -4.9122 -4.9122 -3.6953 -3.6953 -3.0515 -3.0515 -2.8902 -2.8902 -2.6539 -2.6539 7.7297 7.7297 9.1123 9.1123 10.5433 10.5433 11.0948 11.0948 11.7535 11.7535 11.9646 11.9646 k = 0.0988 0.1711-0.0000 ( 2251 PWs) bands (ev): -18.7199 -18.7199 -18.5042 -18.5042 -5.5047 -5.5047 -4.8953 -4.8953 -3.6893 -3.6893 -3.0318 -3.0318 -2.8624 -2.8624 -2.6443 -2.6443 7.6485 7.6485 9.0475 9.0475 10.6131 10.6131 11.2087 11.2087 11.7990 11.7990 12.0347 12.0347 k = 0.0926 0.1604-0.0000 ( 2249 PWs) bands (ev): -18.7253 -18.7253 -18.5062 -18.5062 -5.5069 -5.5069 -4.8793 -4.8793 -3.6831 -3.6831 -3.0126 -3.0126 -2.8351 -2.8351 -2.6355 -2.6355 7.5704 7.5704 8.9836 8.9836 10.6849 10.6849 11.3236 11.3236 11.8470 11.8470 12.1060 12.1060 k = 0.0864 0.1497-0.0000 ( 2249 PWs) bands (ev): -18.7305 -18.7305 -18.5080 -18.5080 -5.5091 -5.5091 -4.8640 -4.8640 -3.6769 -3.6769 -2.9939 -2.9939 -2.8085 -2.8085 -2.6272 -2.6272 7.4955 7.4955 8.9210 8.9210 10.7585 10.7585 11.4393 11.4393 11.8969 11.8969 12.1733 12.1733 k = 0.0802 0.1390-0.0000 ( 2249 PWs) bands (ev): -18.7353 -18.7353 -18.5098 -18.5098 -5.5113 -5.5113 -4.8496 -4.8496 -3.6708 -3.6708 -2.9758 -2.9758 -2.7827 -2.7827 -2.6195 -2.6195 7.4242 7.4242 8.8603 8.8603 10.8334 10.8334 11.5551 11.5551 11.9483 11.9483 12.1302 12.1302 k = 0.0741 0.1283-0.0000 ( 2249 PWs) bands (ev): -18.7399 -18.7399 -18.5116 -18.5116 -5.5135 -5.5135 -4.8361 -4.8361 -3.6649 -3.6649 -2.9585 -2.9585 -2.7579 -2.7579 -2.6125 -2.6125 7.3567 7.3567 8.8018 8.8018 10.9093 10.9093 11.6703 11.6703 12.0002 12.0002 12.0620 12.0620 k = 0.0679 0.1176-0.0000 ( 2253 PWs) bands (ev): -18.7442 -18.7442 -18.5132 -18.5132 -5.5156 -5.5156 -4.8235 -4.8235 -3.6591 -3.6591 -2.9421 -2.9421 -2.7343 -2.7343 -2.6060 -2.6060 7.2933 7.2933 8.7462 8.7462 10.9859 10.9859 11.7840 11.7840 11.9970 11.9970 12.0545 12.0545 k = 0.0617 0.1069-0.0000 ( 2255 PWs) bands (ev): -18.7481 -18.7481 -18.5147 -18.5147 -5.5177 -5.5177 -4.8120 -4.8120 -3.6537 -3.6537 -2.9265 -2.9265 -2.7120 -2.7120 -2.6000 -2.6000 7.2343 7.2343 8.6938 8.6938 11.0626 11.0626 11.8941 11.8941 11.9411 11.9411 12.1064 12.1064 k = 0.0556 0.0962-0.0000 ( 2255 PWs) bands (ev): -18.7517 -18.7517 -18.5161 -18.5161 -5.5197 -5.5197 -4.8014 -4.8014 -3.6486 -3.6486 -2.9120 -2.9120 -2.6914 -2.6914 -2.5947 -2.5947 7.1800 7.1800 8.6450 8.6450 11.1390 11.1390 11.8870 11.8870 12.0035 12.0035 12.1580 12.1580 k = 0.0494 0.0855-0.0000 ( 2255 PWs) bands (ev): -18.7550 -18.7550 -18.5174 -18.5174 -5.5215 -5.5215 -4.7919 -4.7919 -3.6439 -3.6439 -2.8987 -2.8987 -2.6725 -2.6725 -2.5898 -2.5898 7.1307 7.1307 8.6003 8.6003 11.2146 11.2146 11.8414 11.8414 12.1031 12.1031 12.2093 12.2093 k = 0.0432 0.0748-0.0000 ( 2253 PWs) bands (ev): -18.7578 -18.7578 -18.5186 -18.5186 -5.5232 -5.5232 -4.7835 -4.7835 -3.6397 -3.6397 -2.8867 -2.8867 -2.6556 -2.6556 -2.5854 -2.5854 7.0866 7.0866 8.5599 8.5599 11.2886 11.2886 11.8014 11.8014 12.1887 12.1887 12.2209 12.2209 k = 0.0370 0.0642-0.0000 ( 2253 PWs) bands (ev): -18.7604 -18.7604 -18.5196 -18.5196 -5.5247 -5.5247 -4.7761 -4.7761 -3.6360 -3.6360 -2.8760 -2.8760 -2.6407 -2.6407 -2.5815 -2.5815 7.0478 7.0478 8.5243 8.5243 11.3603 11.3603 11.7673 11.7673 12.1728 12.1728 12.2552 12.2552 k = 0.0309 0.0535-0.0000 ( 2261 PWs) bands (ev): -18.7625 -18.7625 -18.5205 -18.5205 -5.5260 -5.5260 -4.7698 -4.7698 -3.6327 -3.6327 -2.8667 -2.8667 -2.6281 -2.6281 -2.5780 -2.5780 7.0147 7.0147 8.4936 8.4936 11.4286 11.4286 11.7395 11.7395 12.1264 12.1264 12.2981 12.2981 k = 0.0247 0.0428-0.0000 ( 2261 PWs) bands (ev): -18.7643 -18.7643 -18.5212 -18.5212 -5.5271 -5.5271 -4.7647 -4.7647 -3.6301 -3.6301 -2.8590 -2.8590 -2.6179 -2.6179 -2.5748 -2.5748 6.9873 6.9873 8.4682 8.4682 11.4916 11.4916 11.7186 11.7186 12.0802 12.0802 12.3275 12.3275 k = 0.0185 0.0321-0.0000 ( 2261 PWs) bands (ev): -18.7657 -18.7657 -18.5218 -18.5218 -5.5280 -5.5280 -4.7607 -4.7607 -3.6280 -3.6280 -2.8530 -2.8530 -2.6101 -2.6101 -2.5722 -2.5722 6.9659 6.9659 8.4483 8.4483 11.5463 11.5463 11.7060 11.7060 12.0355 12.0355 12.3459 12.3459 k = 0.0123 0.0214-0.0000 ( 2261 PWs) bands (ev): -18.7667 -18.7667 -18.5222 -18.5222 -5.5286 -5.5286 -4.7578 -4.7578 -3.6265 -3.6265 -2.8486 -2.8486 -2.6047 -2.6047 -2.5701 -2.5701 6.9505 6.9505 8.4339 8.4339 11.5867 11.5867 11.7046 11.7046 11.9950 11.9950 12.3551 12.3551 k = 0.0062 0.0107-0.0000 ( 2249 PWs) bands (ev): -18.7672 -18.7672 -18.5225 -18.5225 -5.5290 -5.5290 -4.7561 -4.7561 -3.6255 -3.6255 -2.8459 -2.8459 -2.6015 -2.6015 -2.5687 -2.5687 6.9412 6.9412 8.4252 8.4252 11.6080 11.6080 11.7136 11.7136 11.9641 11.9641 12.3584 12.3584 k = 0.0000 0.0000 0.0000 ( 2249 PWs) bands (ev): -18.7674 -18.7674 -18.5225 -18.5225 -5.5291 -5.5291 -4.7556 -4.7556 -3.6252 -3.6252 -2.8450 -2.8450 -2.6005 -2.6005 -2.5682 -2.5682 6.9381 6.9381 8.4223 8.4223 11.6137 11.6137 11.7199 11.7199 11.9519 11.9519 12.3592 12.3592 k = 0.0000 0.0000 0.0000 ( 2249 PWs) bands (ev): -18.7674 -18.7674 -18.5225 -18.5225 -5.5291 -5.5291 -4.7556 -4.7556 -3.6252 -3.6252 -2.8450 -2.8450 -2.6005 -2.6005 -2.5682 -2.5682 6.9381 6.9381 8.4223 8.4223 11.6137 11.6137 11.7199 11.7199 11.9519 11.9519 12.3592 12.3592 k = 0.0000 0.0000 0.0122 ( 2249 PWs) bands (ev): -18.7672 -18.7672 -18.5228 -18.5228 -5.5283 -5.5283 -4.7561 -4.7561 -3.6246 -3.6246 -2.8448 -2.8448 -2.6007 -2.6007 -2.5697 -2.5697 6.9411 6.9411 8.4230 8.4230 11.6121 11.6121 11.7180 11.7180 11.9493 11.9493 12.3565 12.3565 k = 0.0000 0.0000 0.0243 ( 2261 PWs) bands (ev): -18.7666 -18.7666 -18.5235 -18.5235 -5.5258 -5.5258 -4.7578 -4.7578 -3.6227 -3.6227 -2.8442 -2.8442 -2.6014 -2.6014 -2.5739 -2.5739 6.9501 6.9501 8.4252 8.4252 11.6075 11.6075 11.7123 11.7123 11.9416 11.9416 12.3485 12.3485 k = 0.0000 0.0000 0.0365 ( 2273 PWs) bands (ev): -18.7656 -18.7656 -18.5246 -18.5246 -5.5217 -5.5217 -4.7606 -4.7606 -3.6196 -3.6196 -2.8431 -2.8431 -2.6026 -2.6026 -2.5809 -2.5809 6.9651 6.9651 8.4287 8.4287 11.6001 11.6001 11.7034 11.7034 11.9288 11.9288 12.3353 12.3353 k = 0.0000 0.0000 0.0486 ( 2267 PWs) bands (ev): -18.7641 -18.7641 -18.5262 -18.5262 -5.5160 -5.5160 -4.7646 -4.7646 -3.6152 -3.6152 -2.8416 -2.8416 -2.6041 -2.6041 -2.5907 -2.5907 6.9859 6.9859 8.4336 8.4336 11.5903 11.5903 11.6917 11.6917 11.9109 11.9109 12.3173 12.3173 k = 0.0000 0.0000 0.0608 ( 2267 PWs) bands (ev): -18.7621 -18.7621 -18.5283 -18.5283 -5.5087 -5.5087 -4.7697 -4.7697 -3.6095 -3.6095 -2.8397 -2.8397 -2.6062 -2.6062 -2.6031 -2.6031 7.0124 7.0124 8.4396 8.4396 11.5786 11.5786 11.6778 11.6778 11.8883 11.8883 12.2947 12.2947 k = 0.0000 0.0000 0.0730 ( 2261 PWs) bands (ev): -18.7598 -18.7598 -18.5308 -18.5308 -5.4999 -5.4999 -4.7759 -4.7759 -3.6026 -3.6026 -2.8373 -2.8373 -2.6180 -2.6180 -2.6087 -2.6087 7.0445 7.0445 8.4468 8.4468 11.5657 11.5657 11.6625 11.6625 11.8610 11.8610 12.2681 12.2681 k = 0.0000 0.0000 0.0851 ( 2261 PWs) bands (ev): -18.7571 -18.7571 -18.5338 -18.5338 -5.4895 -5.4895 -4.7832 -4.7832 -3.5944 -3.5944 -2.8346 -2.8346 -2.6354 -2.6354 -2.6116 -2.6116 7.0820 7.0820 8.4549 8.4549 11.5519 11.5519 11.6463 11.6463 11.8294 11.8294 12.2379 12.2379 k = 0.0000 0.0000 0.0973 ( 2261 PWs) bands (ev): -18.7540 -18.7540 -18.5371 -18.5371 -5.4777 -5.4777 -4.7916 -4.7916 -3.5849 -3.5849 -2.8314 -2.8314 -2.6551 -2.6551 -2.6149 -2.6149 7.1246 7.1246 8.4637 8.4637 11.5380 11.5380 11.6298 11.6298 11.7938 11.7938 12.2046 12.2046 k = 0.0000 0.0000 0.1095 ( 2255 PWs) bands (ev): -18.7505 -18.7505 -18.5409 -18.5409 -5.4644 -5.4644 -4.8011 -4.8011 -3.5742 -3.5742 -2.8279 -2.8279 -2.6769 -2.6769 -2.6186 -2.6186 7.1721 7.1721 8.4731 8.4731 11.5242 11.5242 11.6134 11.6134 11.7549 11.7549 12.1530 12.1530 k = 0.0000 0.0000 0.1216 ( 2255 PWs) bands (ev): -18.7466 -18.7466 -18.5451 -18.5451 -5.4499 -5.4499 -4.8117 -4.8117 -3.5622 -3.5622 -2.8240 -2.8240 -2.7007 -2.7007 -2.6227 -2.6227 7.2241 7.2241 8.4827 8.4827 11.5111 11.5111 11.5975 11.5975 11.7132 11.7132 12.0796 12.0796 k = 0.0000 0.0000 0.1338 ( 2255 PWs) bands (ev): -18.7424 -18.7424 -18.5496 -18.5496 -5.4340 -5.4340 -4.8233 -4.8233 -3.5489 -3.5489 -2.8197 -2.8197 -2.7263 -2.7263 -2.6272 -2.6272 7.2804 7.2804 8.4921 8.4921 11.4991 11.4991 11.5819 11.5819 11.6698 11.6698 12.0011 12.0011 k = 0.0000 0.0000 0.1459 ( 2255 PWs) bands (ev): -18.7378 -18.7378 -18.5545 -18.5545 -5.4170 -5.4170 -4.8360 -4.8360 -3.5344 -3.5344 -2.8151 -2.8151 -2.7536 -2.7536 -2.6320 -2.6320 7.3406 7.3406 8.5011 8.5011 11.4884 11.4884 11.5652 11.5652 11.6268 11.6268 11.9195 11.9195 k = 0.0000 0.0000 0.1581 ( 2255 PWs) bands (ev): -18.7329 -18.7329 -18.5597 -18.5597 -5.3988 -5.3988 -4.8498 -4.8498 -3.5185 -3.5185 -2.8101 -2.8101 -2.7823 -2.7823 -2.6372 -2.6372 7.4042 7.4042 8.5093 8.5093 11.4793 11.4793 11.5422 11.5422 11.5906 11.5906 11.8363 11.8363 k = 0.0000 0.0000 0.1703 ( 2255 PWs) bands (ev): -18.7276 -18.7276 -18.5653 -18.5653 -5.3797 -5.3797 -4.8645 -4.8645 -3.5014 -3.5014 -2.8122 -2.8122 -2.8048 -2.8048 -2.6427 -2.6427 7.4709 7.4709 8.5160 8.5160 11.4720 11.4720 11.5055 11.5055 11.5693 11.5693 11.7528 11.7528 k = 0.0000 0.0000 0.1824 ( 2255 PWs) bands (ev): -18.7221 -18.7221 -18.5711 -18.5711 -5.3596 -5.3596 -4.8802 -4.8802 -3.4831 -3.4831 -2.8432 -2.8432 -2.7993 -2.7993 -2.6485 -2.6485 7.5401 7.5401 8.5209 8.5209 11.4604 11.4604 11.4668 11.4668 11.5584 11.5584 11.6705 11.6705 k = 0.0000 0.0000 0.1946 ( 2255 PWs) bands (ev): -18.7163 -18.7163 -18.5772 -18.5772 -5.3386 -5.3386 -4.8969 -4.8969 -3.4634 -3.4634 -2.8750 -2.8750 -2.7934 -2.7934 -2.6545 -2.6545 7.6114 7.6114 8.5233 8.5233 11.4133 11.4133 11.4637 11.4637 11.5525 11.5525 11.5904 11.5904 k = 0.0000 0.0000 0.2068 ( 2255 PWs) bands (ev): -18.7102 -18.7102 -18.5836 -18.5836 -5.3169 -5.3169 -4.9145 -4.9145 -3.4426 -3.4426 -2.9076 -2.9076 -2.7873 -2.7873 -2.6608 -2.6608 7.6841 7.6841 8.5227 8.5227 11.3667 11.3667 11.4628 11.4628 11.5139 11.5139 11.5500 11.5500 k = 0.0000 0.0000 0.2189 ( 2255 PWs) bands (ev): -18.7039 -18.7039 -18.5901 -18.5901 -5.2946 -5.2946 -4.9330 -4.9330 -3.4205 -3.4205 -2.9406 -2.9406 -2.7810 -2.7810 -2.6673 -2.6673 7.7576 7.7576 8.5184 8.5184 11.3217 11.3217 11.4419 11.4419 11.4644 11.4644 11.5504 11.5504 k = 0.0000 0.0000 0.2311 ( 2255 PWs) bands (ev): -18.6974 -18.6974 -18.5969 -18.5969 -5.2718 -5.2718 -4.9522 -4.9522 -3.3971 -3.3971 -2.9740 -2.9740 -2.7744 -2.7744 -2.6741 -2.6741 7.8314 7.8314 8.5097 8.5097 11.2795 11.2795 11.3756 11.3756 11.4683 11.4683 11.5535 11.5535 k = 0.0000 0.0000 0.2432 ( 2243 PWs) bands (ev): -18.6907 -18.6907 -18.6038 -18.6038 -5.2485 -5.2485 -4.9723 -4.9723 -3.3726 -3.3726 -3.0075 -3.0075 -2.7676 -2.7676 -2.6810 -2.6810 7.9046 7.9046 8.4962 8.4962 11.2409 11.2409 11.3158 11.3158 11.4747 11.4747 11.5594 11.5594 k = 0.0000 0.0000 0.2554 ( 2243 PWs) bands (ev): -18.6838 -18.6838 -18.6109 -18.6109 -5.2249 -5.2249 -4.9931 -4.9931 -3.3470 -3.3470 -3.0410 -3.0410 -2.7607 -2.7607 -2.6880 -2.6880 7.9766 7.9766 8.4772 8.4772 11.2068 11.2068 11.2635 11.2635 11.4836 11.4836 11.5679 11.5679 k = 0.0000 0.0000 0.2676 ( 2243 PWs) bands (ev): -18.6767 -18.6767 -18.6181 -18.6181 -5.2011 -5.2011 -5.0146 -5.0146 -3.3203 -3.3203 -3.0743 -3.0743 -2.7537 -2.7537 -2.6952 -2.6952 8.0467 8.0467 8.4524 8.4524 11.1780 11.1780 11.2193 11.2193 11.4951 11.4951 11.5792 11.5792 k = 0.0000 0.0000 0.2797 ( 2243 PWs) bands (ev): -18.6696 -18.6696 -18.6254 -18.6254 -5.1771 -5.1771 -5.0366 -5.0366 -3.2925 -3.2925 -3.1073 -3.1073 -2.7465 -2.7465 -2.7024 -2.7024 8.1140 8.1140 8.4215 8.4215 11.1552 11.1552 11.1837 11.1837 11.5090 11.5090 11.5930 11.5930 k = 0.0000 0.0000 0.2919 ( 2244 PWs) bands (ev): -18.6623 -18.6623 -18.6328 -18.6328 -5.1532 -5.1532 -5.0592 -5.0592 -3.2637 -3.2637 -3.1399 -3.1399 -2.7392 -2.7392 -2.7098 -2.7098 8.1778 8.1778 8.3844 8.3844 11.1394 11.1394 11.1571 11.1571 11.5254 11.5254 11.6095 11.6095 k = 0.0000 0.0000 0.3040 ( 2244 PWs) bands (ev): -18.6550 -18.6550 -18.6402 -18.6402 -5.1293 -5.1293 -5.0822 -5.0822 -3.2339 -3.2339 -3.1720 -3.1720 -2.7319 -2.7319 -2.7171 -2.7171 8.2373 8.2373 8.3411 8.3411 11.1311 11.1311 11.1396 11.1396 11.5443 11.5443 11.5891 11.5891 k = 0.0000 0.0000 0.3162 ( 2208 PWs) bands (ev): -18.6476 -18.6476 -18.6476 -18.6476 -5.1056 -5.1056 -5.1056 -5.1056 -3.2033 -3.2033 -3.2033 -3.2033 -2.7245 -2.7245 -2.7245 -2.7245 8.2920 8.2920 8.2920 8.2920 11.1311 11.1311 11.1311 11.1311 11.5655 11.5655 11.5655 11.5655 k = 0.0000 0.0000 0.3162 ( 2208 PWs) bands (ev): -18.6476 -18.6476 -18.6476 -18.6476 -5.1056 -5.1056 -5.1056 -5.1056 -3.2033 -3.2033 -3.2033 -3.2033 -2.7245 -2.7245 -2.7245 -2.7245 8.2920 8.2920 8.2920 8.2920 11.1311 11.1311 11.1311 11.1311 11.5655 11.5655 11.5655 11.5655 k = 0.0106 0.0061 0.3162 ( 2228 PWs) bands (ev): -18.6474 -18.6474 -18.6474 -18.6474 -5.1060 -5.1060 -5.1060 -5.1060 -3.2037 -3.2037 -3.2037 -3.2037 -2.7252 -2.7252 -2.7252 -2.7252 8.2947 8.2947 8.2947 8.2947 11.1238 11.1238 11.1238 11.1238 11.5681 11.5681 11.5681 11.5681 k = 0.0213 0.0123 0.3162 ( 2236 PWs) bands (ev): -18.6470 -18.6470 -18.6470 -18.6470 -5.1069 -5.1069 -5.1069 -5.1069 -3.2050 -3.2050 -3.2050 -3.2050 -2.7272 -2.7272 -2.7272 -2.7272 8.3030 8.3030 8.3030 8.3030 11.1030 11.1030 11.1030 11.1030 11.5753 11.5753 11.5753 11.5753 k = 0.0319 0.0184 0.3162 ( 2234 PWs) bands (ev): -18.6463 -18.6463 -18.6463 -18.6463 -5.1085 -5.1085 -5.1085 -5.1085 -3.2071 -3.2071 -3.2071 -3.2071 -2.7306 -2.7306 -2.7306 -2.7306 8.3168 8.3168 8.3168 8.3168 11.0707 11.0707 11.0707 11.0707 11.5862 11.5862 11.5862 11.5862 k = 0.0426 0.0246 0.3162 ( 2226 PWs) bands (ev): -18.6453 -18.6453 -18.6453 -18.6453 -5.1107 -5.1107 -5.1107 -5.1107 -3.2100 -3.2100 -3.2100 -3.2100 -2.7352 -2.7352 -2.7352 -2.7352 8.3359 8.3359 8.3359 8.3359 11.0293 11.0293 11.0293 11.0293 11.5996 11.5996 11.5996 11.5996 k = 0.0532 0.0307 0.3162 ( 2226 PWs) bands (ev): -18.6441 -18.6441 -18.6441 -18.6441 -5.1135 -5.1135 -5.1135 -5.1135 -3.2138 -3.2138 -3.2138 -3.2138 -2.7410 -2.7410 -2.7410 -2.7410 8.3601 8.3601 8.3601 8.3601 10.9811 10.9811 10.9811 10.9811 11.6143 11.6143 11.6143 11.6143 k = 0.0638 0.0369 0.3162 ( 2230 PWs) bands (ev): -18.6425 -18.6425 -18.6425 -18.6425 -5.1170 -5.1170 -5.1170 -5.1170 -3.2185 -3.2185 -3.2185 -3.2185 -2.7479 -2.7479 -2.7479 -2.7479 8.3892 8.3892 8.3892 8.3892 10.9280 10.9280 10.9280 10.9280 11.6285 11.6285 11.6285 11.6285 k = 0.0745 0.0430 0.3162 ( 2242 PWs) bands (ev): -18.6407 -18.6407 -18.6407 -18.6407 -5.1211 -5.1211 -5.1211 -5.1211 -3.2240 -3.2240 -3.2240 -3.2240 -2.7558 -2.7558 -2.7558 -2.7558 8.4228 8.4228 8.4228 8.4228 10.8717 10.8717 10.8717 10.8717 11.6404 11.6404 11.6404 11.6404 k = 0.0851 0.0491 0.3162 ( 2246 PWs) bands (ev): -18.6387 -18.6387 -18.6387 -18.6387 -5.1259 -5.1259 -5.1259 -5.1259 -3.2304 -3.2304 -3.2304 -3.2304 -2.7647 -2.7647 -2.7647 -2.7647 8.4607 8.4607 8.4607 8.4607 10.8134 10.8134 10.8134 10.8134 11.6478 11.6478 11.6478 11.6478 k = 0.0957 0.0553 0.3162 ( 2250 PWs) bands (ev): -18.6364 -18.6364 -18.6364 -18.6364 -5.1313 -5.1313 -5.1313 -5.1313 -3.2376 -3.2376 -3.2376 -3.2376 -2.7743 -2.7743 -2.7743 -2.7743 8.5022 8.5022 8.5022 8.5022 10.7542 10.7542 10.7542 10.7542 11.6497 11.6497 11.6497 11.6497 k = 0.1064 0.0614 0.3162 ( 2246 PWs) bands (ev): -18.6339 -18.6339 -18.6339 -18.6339 -5.1373 -5.1373 -5.1373 -5.1373 -3.2457 -3.2457 -3.2457 -3.2457 -2.7846 -2.7846 -2.7846 -2.7846 8.5470 8.5470 8.5470 8.5470 10.6951 10.6951 10.6951 10.6951 11.6460 11.6460 11.6460 11.6460 k = 0.1170 0.0676 0.3162 ( 2238 PWs) bands (ev): -18.6311 -18.6311 -18.6311 -18.6311 -5.1439 -5.1439 -5.1439 -5.1439 -3.2546 -3.2546 -3.2546 -3.2546 -2.7953 -2.7953 -2.7953 -2.7953 8.5942 8.5942 8.5942 8.5942 10.6370 10.6370 10.6370 10.6370 11.6374 11.6374 11.6374 11.6374 k = 0.1277 0.0737 0.3162 ( 2238 PWs) bands (ev): -18.6281 -18.6281 -18.6281 -18.6281 -5.1511 -5.1511 -5.1511 -5.1511 -3.2645 -3.2645 -3.2645 -3.2645 -2.8065 -2.8065 -2.8065 -2.8065 8.6431 8.6431 8.6431 8.6431 10.5808 10.5808 10.5808 10.5808 11.6245 11.6245 11.6245 11.6245 k = 0.1383 0.0798 0.3162 ( 2238 PWs) bands (ev): -18.6249 -18.6249 -18.6249 -18.6249 -5.1590 -5.1590 -5.1590 -5.1590 -3.2751 -3.2751 -3.2751 -3.2751 -2.8178 -2.8178 -2.8178 -2.8178 8.6928 8.6928 8.6928 8.6928 10.5275 10.5275 10.5275 10.5275 11.6080 11.6080 11.6080 11.6080 k = 0.1489 0.0860 0.3162 ( 2238 PWs) bands (ev): -18.6216 -18.6216 -18.6216 -18.6216 -5.1674 -5.1674 -5.1674 -5.1674 -3.2866 -3.2866 -3.2866 -3.2866 -2.8293 -2.8293 -2.8293 -2.8293 8.7423 8.7423 8.7423 8.7423 10.4778 10.4778 10.4778 10.4778 11.5890 11.5890 11.5890 11.5890 k = 0.1596 0.0921 0.3162 ( 2234 PWs) bands (ev): -18.6180 -18.6180 -18.6180 -18.6180 -5.1765 -5.1765 -5.1765 -5.1765 -3.2988 -3.2988 -3.2988 -3.2988 -2.8408 -2.8408 -2.8408 -2.8408 8.7903 8.7903 8.7903 8.7903 10.4328 10.4328 10.4328 10.4328 11.5683 11.5683 11.5683 11.5683 k = 0.1702 0.0983 0.3162 ( 2234 PWs) bands (ev): -18.6143 -18.6143 -18.6143 -18.6143 -5.1860 -5.1860 -5.1860 -5.1860 -3.3118 -3.3118 -3.3117 -3.3117 -2.8521 -2.8521 -2.8521 -2.8521 8.8356 8.8356 8.8356 8.8356 10.3932 10.3932 10.3932 10.3932 11.5469 11.5469 11.5469 11.5469 k = 0.1809 0.1044 0.3162 ( 2234 PWs) bands (ev): -18.6105 -18.6105 -18.6105 -18.6105 -5.1962 -5.1962 -5.1962 -5.1962 -3.3254 -3.3254 -3.3254 -3.3254 -2.8632 -2.8632 -2.8632 -2.8632 8.8767 8.8767 8.8767 8.8767 10.3600 10.3600 10.3600 10.3600 11.5259 11.5259 11.5259 11.5259 k = 0.1915 0.1106 0.3162 ( 2236 PWs) bands (ev): -18.6065 -18.6065 -18.6065 -18.6065 -5.2068 -5.2068 -5.2068 -5.2068 -3.3396 -3.3396 -3.3396 -3.3396 -2.8740 -2.8740 -2.8740 -2.8740 8.9123 8.9123 8.9123 8.9123 10.3335 10.3335 10.3335 10.3335 11.5065 11.5065 11.5065 11.5065 k = 0.2021 0.1167 0.3162 ( 2236 PWs) bands (ev): -18.6024 -18.6024 -18.6024 -18.6024 -5.2179 -5.2179 -5.2179 -5.2179 -3.3544 -3.3544 -3.3544 -3.3544 -2.8844 -2.8844 -2.8844 -2.8844 8.9412 8.9412 8.9412 8.9412 10.3142 10.3142 10.3142 10.3142 11.4900 11.4900 11.4900 11.4900 k = 0.2128 0.1228 0.3162 ( 2232 PWs) bands (ev): -18.5983 -18.5983 -18.5983 -18.5983 -5.2295 -5.2295 -5.2295 -5.2295 -3.3697 -3.3697 -3.3697 -3.3697 -2.8943 -2.8943 -2.8943 -2.8943 8.9624 8.9624 8.9624 8.9624 10.3018 10.3018 10.3018 10.3018 11.4779 11.4779 11.4779 11.4779 k = 0.2234 0.1290 0.3162 ( 2232 PWs) bands (ev): -18.5940 -18.5940 -18.5940 -18.5940 -5.2415 -5.2415 -5.2415 -5.2415 -3.3852 -3.3852 -3.3852 -3.3852 -2.9038 -2.9038 -2.9038 -2.9038 8.9756 8.9756 8.9756 8.9756 10.2954 10.2954 10.2954 10.2954 11.4717 11.4717 11.4717 11.4717 k = 0.2340 0.1351 0.3162 ( 2226 PWs) bands (ev): -18.5897 -18.5897 -18.5897 -18.5897 -5.2538 -5.2538 -5.2538 -5.2538 -3.4011 -3.4011 -3.4011 -3.4011 -2.9127 -2.9127 -2.9127 -2.9127 8.9807 8.9807 8.9807 8.9807 10.2936 10.2936 10.2936 10.2936 11.4728 11.4728 11.4728 11.4728 k = 0.2447 0.1413 0.3162 ( 2230 PWs) bands (ev): -18.5854 -18.5854 -18.5854 -18.5854 -5.2664 -5.2664 -5.2664 -5.2664 -3.4171 -3.4171 -3.4171 -3.4171 -2.9211 -2.9211 -2.9211 -2.9211 8.9782 8.9782 8.9782 8.9782 10.2946 10.2946 10.2946 10.2946 11.4827 11.4827 11.4827 11.4827 k = 0.2553 0.1474 0.3162 ( 2230 PWs) bands (ev): -18.5810 -18.5810 -18.5810 -18.5810 -5.2793 -5.2793 -5.2793 -5.2793 -3.4332 -3.4332 -3.4332 -3.4332 -2.9290 -2.9290 -2.9290 -2.9290 8.9690 8.9690 8.9690 8.9690 10.2964 10.2964 10.2964 10.2964 11.5026 11.5026 11.5026 11.5026 k = 0.2660 0.1536 0.3162 ( 2222 PWs) bands (ev): -18.5766 -18.5766 -18.5766 -18.5766 -5.2924 -5.2924 -5.2924 -5.2924 -3.4492 -3.4492 -3.4492 -3.4492 -2.9363 -2.9363 -2.9363 -2.9363 8.9540 8.9540 8.9540 8.9540 10.2970 10.2970 10.2970 10.2970 11.5333 11.5333 11.5333 11.5333 k = 0.2766 0.1597 0.3162 ( 2220 PWs) bands (ev): -18.5723 -18.5723 -18.5723 -18.5723 -5.3056 -5.3056 -5.3056 -5.3056 -3.4651 -3.4651 -3.4651 -3.4651 -2.9431 -2.9431 -2.9431 -2.9431 8.9346 8.9346 8.9346 8.9346 10.2951 10.2951 10.2951 10.2951 11.5748 11.5748 11.5748 11.5748 k = 0.2872 0.1658 0.3162 ( 2214 PWs) bands (ev): -18.5680 -18.5680 -18.5680 -18.5680 -5.3188 -5.3188 -5.3188 -5.3188 -3.4808 -3.4808 -3.4808 -3.4808 -2.9494 -2.9494 -2.9494 -2.9494 8.9116 8.9116 8.9116 8.9116 10.2897 10.2897 10.2897 10.2897 11.6267 11.6267 11.6267 11.6267 k = 0.2979 0.1720 0.3162 ( 2214 PWs) bands (ev): -18.5638 -18.5638 -18.5638 -18.5638 -5.3321 -5.3321 -5.3321 -5.3321 -3.4961 -3.4961 -3.4961 -3.4961 -2.9551 -2.9551 -2.9551 -2.9551 8.8861 8.8861 8.8861 8.8861 10.2805 10.2805 10.2805 10.2805 11.6880 11.6880 11.6880 11.6880 k = 0.3085 0.1781 0.3162 ( 2222 PWs) bands (ev): -18.5596 -18.5596 -18.5596 -18.5596 -5.3453 -5.3453 -5.3453 -5.3453 -3.5111 -3.5111 -3.5111 -3.5111 -2.9604 -2.9604 -2.9604 -2.9604 8.8589 8.8589 8.8589 8.8589 10.2677 10.2677 10.2677 10.2677 11.7573 11.7573 11.7573 11.7573 k = 0.3191 0.1843 0.3162 ( 2230 PWs) bands (ev): -18.5556 -18.5556 -18.5556 -18.5556 -5.3583 -5.3583 -5.3583 -5.3583 -3.5256 -3.5256 -3.5256 -3.5256 -2.9653 -2.9653 -2.9653 -2.9653 8.8308 8.8308 8.8308 8.8308 10.2518 10.2518 10.2518 10.2518 11.8328 11.8328 11.8328 11.8328 k = 0.3298 0.1904 0.3162 ( 2228 PWs) bands (ev): -18.5517 -18.5517 -18.5517 -18.5517 -5.3711 -5.3711 -5.3711 -5.3711 -3.5395 -3.5395 -3.5395 -3.5395 -2.9697 -2.9697 -2.9697 -2.9697 8.8023 8.8023 8.8023 8.8023 10.2333 10.2333 10.2333 10.2333 11.9128 11.9128 11.9128 11.9128 k = 0.3404 0.1965 0.3162 ( 2220 PWs) bands (ev): -18.5479 -18.5479 -18.5479 -18.5479 -5.3836 -5.3836 -5.3836 -5.3836 -3.5529 -3.5529 -3.5529 -3.5529 -2.9736 -2.9736 -2.9736 -2.9736 8.7741 8.7741 8.7741 8.7741 10.2130 10.2130 10.2130 10.2130 11.9955 11.9955 11.9955 11.9955 k = 0.3511 0.2027 0.3162 ( 2224 PWs) bands (ev): -18.5442 -18.5442 -18.5442 -18.5442 -5.3957 -5.3957 -5.3957 -5.3957 -3.5656 -3.5656 -3.5656 -3.5656 -2.9772 -2.9772 -2.9772 -2.9772 8.7464 8.7464 8.7464 8.7464 10.1915 10.1915 10.1915 10.1915 12.0790 12.0790 12.0790 12.0790 k = 0.3617 0.2088 0.3162 ( 2220 PWs) bands (ev): -18.5408 -18.5408 -18.5408 -18.5408 -5.4073 -5.4073 -5.4073 -5.4073 -3.5776 -3.5776 -3.5776 -3.5776 -2.9805 -2.9805 -2.9805 -2.9805 8.7197 8.7197 8.7197 8.7197 10.1694 10.1694 10.1694 10.1694 12.1618 12.1618 12.1618 12.1618 k = 0.3723 0.2150 0.3162 ( 2226 PWs) bands (ev): -18.5375 -18.5375 -18.5375 -18.5375 -5.4184 -5.4184 -5.4184 -5.4184 -3.5888 -3.5888 -3.5888 -3.5888 -2.9833 -2.9833 -2.9833 -2.9833 8.6941 8.6941 8.6941 8.6941 10.1473 10.1473 10.1473 10.1473 12.2423 12.2423 12.2423 12.2423 k = 0.3830 0.2211 0.3162 ( 2226 PWs) bands (ev): -18.5344 -18.5344 -18.5344 -18.5344 -5.4290 -5.4290 -5.4290 -5.4290 -3.5993 -3.5993 -3.5993 -3.5993 -2.9859 -2.9859 -2.9859 -2.9859 8.6700 8.6700 8.6700 8.6700 10.1255 10.1255 10.1255 10.1255 12.3192 12.3192 12.3192 12.3192 k = 0.3936 0.2273 0.3162 ( 2230 PWs) bands (ev): -18.5315 -18.5315 -18.5315 -18.5315 -5.4388 -5.4388 -5.4388 -5.4388 -3.6089 -3.6089 -3.6089 -3.6089 -2.9882 -2.9882 -2.9882 -2.9882 8.6475 8.6475 8.6475 8.6475 10.1046 10.1046 10.1046 10.1046 12.3913 12.3913 12.3913 12.3913 k = 0.4043 0.2334 0.3162 ( 2236 PWs) bands (ev): -18.5289 -18.5289 -18.5289 -18.5289 -5.4479 -5.4479 -5.4479 -5.4479 -3.6177 -3.6177 -3.6177 -3.6177 -2.9901 -2.9901 -2.9901 -2.9901 8.6268 8.6268 8.6268 8.6268 10.0848 10.0848 10.0848 10.0848 12.4575 12.4575 12.4575 12.4575 k = 0.4149 0.2395 0.3162 ( 2242 PWs) bands (ev): -18.5265 -18.5265 -18.5265 -18.5265 -5.4563 -5.4563 -5.4563 -5.4563 -3.6256 -3.6256 -3.6256 -3.6256 -2.9919 -2.9919 -2.9919 -2.9919 8.6080 8.6080 8.6080 8.6080 10.0664 10.0664 10.0664 10.0664 12.5172 12.5172 12.5172 12.5172 k = 0.4255 0.2457 0.3162 ( 2238 PWs) bands (ev): -18.5244 -18.5244 -18.5244 -18.5244 -5.4637 -5.4637 -5.4637 -5.4637 -3.6327 -3.6327 -3.6327 -3.6327 -2.9933 -2.9933 -2.9933 -2.9933 8.5912 8.5912 8.5912 8.5912 10.0497 10.0497 10.0497 10.0497 12.5698 12.5698 12.5698 12.5698 k = 0.4362 0.2518 0.3162 ( 2234 PWs) bands (ev): -18.5225 -18.5225 -18.5225 -18.5225 -5.4703 -5.4703 -5.4703 -5.4703 -3.6388 -3.6388 -3.6388 -3.6388 -2.9946 -2.9946 -2.9946 -2.9946 8.5764 8.5764 8.5764 8.5764 10.0348 10.0348 10.0348 10.0348 12.6149 12.6149 12.6149 12.6149 k = 0.4468 0.2580 0.3162 ( 2240 PWs) bands (ev): -18.5209 -18.5209 -18.5209 -18.5209 -5.4760 -5.4760 -5.4760 -5.4760 -3.6440 -3.6440 -3.6440 -3.6440 -2.9956 -2.9956 -2.9956 -2.9956 8.5639 8.5639 8.5639 8.5639 10.0220 10.0220 10.0220 10.0220 12.6525 12.6525 12.6525 12.6525 k = 0.4574 0.2641 0.3162 ( 2244 PWs) bands (ev): -18.5196 -18.5196 -18.5196 -18.5196 -5.4807 -5.4807 -5.4807 -5.4807 -3.6483 -3.6483 -3.6483 -3.6483 -2.9964 -2.9964 -2.9964 -2.9964 8.5535 8.5535 8.5535 8.5535 10.0113 10.0113 10.0113 10.0113 12.6827 12.6827 12.6827 12.6827 k = 0.4681 0.2702 0.3162 ( 2240 PWs) bands (ev): -18.5185 -18.5185 -18.5185 -18.5185 -5.4843 -5.4843 -5.4843 -5.4843 -3.6516 -3.6516 -3.6516 -3.6516 -2.9971 -2.9971 -2.9971 -2.9971 8.5455 8.5455 8.5455 8.5455 10.0029 10.0029 10.0029 10.0029 12.7058 12.7058 12.7058 12.7058 k = 0.4787 0.2764 0.3162 ( 2240 PWs) bands (ev): -18.5178 -18.5178 -18.5178 -18.5178 -5.4870 -5.4870 -5.4870 -5.4870 -3.6540 -3.6540 -3.6540 -3.6540 -2.9975 -2.9975 -2.9975 -2.9975 8.5397 8.5397 8.5397 8.5397 9.9968 9.9968 9.9968 9.9968 12.7219 12.7219 12.7219 12.7219 k = 0.4894 0.2825 0.3162 ( 2244 PWs) bands (ev): -18.5173 -18.5173 -18.5173 -18.5173 -5.4885 -5.4885 -5.4885 -5.4885 -3.6554 -3.6554 -3.6554 -3.6554 -2.9978 -2.9978 -2.9978 -2.9978 8.5362 8.5362 8.5362 8.5362 9.9932 9.9932 9.9932 9.9932 12.7314 12.7314 12.7314 12.7314 k = 0.5000 0.2887 0.3162 ( 2244 PWs) bands (ev): -18.5172 -18.5172 -18.5172 -18.5172 -5.4891 -5.4891 -5.4891 -5.4891 -3.6559 -3.6559 -3.6559 -3.6559 -2.9979 -2.9979 -2.9979 -2.9979 8.5350 8.5350 8.5350 8.5350 9.9920 9.9920 9.9920 9.9920 12.7346 12.7346 12.7346 12.7346 k = 0.5000 0.2887 0.3162 ( 2244 PWs) bands (ev): -18.5172 -18.5172 -18.5172 -18.5172 -5.4891 -5.4891 -5.4891 -5.4891 -3.6559 -3.6559 -3.6559 -3.6559 -2.9979 -2.9979 -2.9979 -2.9979 8.5350 8.5350 8.5350 8.5350 9.9920 9.9920 9.9920 9.9920 12.7346 12.7346 12.7346 12.7346 k = 0.4938 0.2994 0.3162 ( 2236 PWs) bands (ev): -18.5171 -18.5171 -18.5171 -18.5171 -5.4907 -5.4907 -5.4873 -5.4873 -3.6652 -3.6652 -3.6470 -3.6470 -3.0060 -3.0060 -2.9907 -2.9907 8.5360 8.5360 8.5396 8.5396 9.9924 9.9924 9.9952 9.9952 12.6684 12.6684 12.7465 12.7465 k = 0.4877 0.3101 0.3162 ( 2232 PWs) bands (ev): -18.5170 -18.5170 -18.5170 -18.5170 -5.4922 -5.4922 -5.4854 -5.4854 -3.6748 -3.6748 -3.6386 -3.6386 -3.0149 -3.0149 -2.9844 -2.9844 8.5426 8.5426 8.5498 8.5498 9.9965 9.9965 10.0021 10.0021 12.5806 12.5806 12.6891 12.6891 k = 0.4815 0.3208 0.3162 ( 2236 PWs) bands (ev): -18.5167 -18.5167 -18.5167 -18.5167 -5.4936 -5.4936 -5.4834 -5.4834 -3.6849 -3.6849 -3.6306 -3.6306 -3.0248 -3.0248 -2.9791 -2.9791 8.5548 8.5548 8.5655 8.5655 10.0042 10.0042 10.0125 10.0125 12.4836 12.4836 12.5983 12.5983 k = 0.4753 0.3314 0.3162 ( 2232 PWs) bands (ev): -18.5164 -18.5164 -18.5164 -18.5164 -5.4949 -5.4949 -5.4813 -5.4813 -3.6953 -3.6953 -3.6230 -3.6230 -3.0355 -3.0355 -2.9746 -2.9746 8.5722 8.5722 8.5866 8.5866 10.0156 10.0156 10.0265 10.0265 12.3818 12.3818 12.4954 12.4954 k = 0.4691 0.3421 0.3162 ( 2234 PWs) bands (ev): -18.5160 -18.5160 -18.5160 -18.5160 -5.4960 -5.4960 -5.4790 -5.4790 -3.7061 -3.7061 -3.6159 -3.6159 -3.0469 -3.0469 -2.9709 -2.9709 8.5949 8.5949 8.6128 8.6128 10.0305 10.0305 10.0439 10.0439 12.2775 12.2775 12.3875 12.3875 k = 0.4630 0.3528 0.3162 ( 2234 PWs) bands (ev): -18.5154 -18.5154 -18.5154 -18.5154 -5.4970 -5.4970 -5.4767 -5.4767 -3.7172 -3.7172 -3.6092 -3.6092 -3.0589 -3.0589 -2.9680 -2.9680 8.6225 8.6225 8.6440 8.6440 10.0489 10.0489 10.0645 10.0645 12.1723 12.1723 12.2774 12.2774 k = 0.4568 0.3635 0.3162 ( 2230 PWs) bands (ev): -18.5148 -18.5148 -18.5148 -18.5148 -5.4979 -5.4979 -5.4744 -5.4744 -3.7286 -3.7286 -3.6030 -3.6030 -3.0715 -3.0715 -2.9658 -2.9658 8.6548 8.6548 8.6799 8.6799 10.0706 10.0706 10.0882 10.0882 12.0674 12.0674 12.1668 12.1668 k = 0.4506 0.3742 0.3162 ( 2226 PWs) bands (ev): -18.5142 -18.5142 -18.5142 -18.5142 -5.4988 -5.4988 -5.4720 -5.4720 -3.7402 -3.7402 -3.5973 -3.5973 -3.0846 -3.0846 -2.9643 -2.9643 8.6914 8.6914 8.7202 8.7202 10.0955 10.0955 10.1144 10.1144 11.9638 11.9638 12.0568 12.0568 k = 0.4444 0.3849 0.3162 ( 2230 PWs) bands (ev): -18.5134 -18.5134 -18.5134 -18.5134 -5.4995 -5.4995 -5.4695 -5.4695 -3.7520 -3.7520 -3.5921 -3.5921 -3.0979 -3.0979 -2.9633 -2.9633 8.7321 8.7321 8.7644 8.7644 10.1231 10.1231 10.1428 10.1428 11.8627 11.8627 11.9484 11.9484 k = 0.4383 0.3956 0.3162 ( 2226 PWs) bands (ev): -18.5126 -18.5126 -18.5126 -18.5126 -5.5002 -5.5002 -5.4671 -5.4671 -3.7639 -3.7639 -3.5873 -3.5873 -3.1114 -3.1114 -2.9629 -2.9629 8.7764 8.7764 8.8122 8.8122 10.1530 10.1530 10.1727 10.1727 11.7651 11.7651 11.8427 11.8427 k = 0.4321 0.4063 0.3162 ( 2236 PWs) bands (ev): -18.5118 -18.5118 -18.5118 -18.5118 -5.5009 -5.5009 -5.4648 -5.4648 -3.7759 -3.7759 -3.5831 -3.5831 -3.1250 -3.1250 -2.9628 -2.9628 8.8239 8.8239 8.8631 8.8631 10.1847 10.1847 10.2031 10.2031 11.6722 11.6722 11.7403 11.7403 k = 0.4259 0.4170 0.3162 ( 2236 PWs) bands (ev): -18.5109 -18.5109 -18.5109 -18.5109 -5.5015 -5.5015 -5.4625 -5.4625 -3.7878 -3.7878 -3.5794 -3.5794 -3.1384 -3.1384 -2.9631 -2.9631 8.8742 8.8742 8.9167 8.9167 10.2172 10.2172 10.2326 10.2326 11.5857 11.5857 11.6426 11.6426 k = 0.4198 0.4277 0.3162 ( 2232 PWs) bands (ev): -18.5100 -18.5100 -18.5100 -18.5100 -5.5021 -5.5021 -5.4602 -5.4602 -3.7996 -3.7996 -3.5762 -3.5762 -3.1515 -3.1515 -2.9637 -2.9637 8.9270 8.9270 8.9726 8.9726 10.2494 10.2494 10.2597 10.2597 11.5071 11.5071 11.5507 11.5507 k = 0.4136 0.4384 0.3162 ( 2232 PWs) bands (ev): -18.5090 -18.5090 -18.5090 -18.5090 -5.5027 -5.5027 -5.4581 -5.4581 -3.8112 -3.8112 -3.5735 -3.5735 -3.1642 -3.1642 -2.9644 -2.9644 8.9818 8.9818 9.0303 9.0303 10.2797 10.2797 10.2822 10.2822 11.4385 11.4385 11.4660 11.4660 k = 0.4074 0.4491 0.3162 ( 2240 PWs) bands (ev): -18.5081 -18.5081 -18.5081 -18.5081 -5.5033 -5.5033 -5.4562 -5.4562 -3.8225 -3.8225 -3.5714 -3.5714 -3.1763 -3.1763 -2.9654 -2.9654 9.0383 9.0383 9.0893 9.0893 10.2976 10.2976 10.3061 10.3061 11.3822 11.3822 11.3905 11.3905 k = 0.4012 0.4597 0.3162 ( 2244 PWs) bands (ev): -18.5072 -18.5072 -18.5072 -18.5072 -5.5039 -5.5039 -5.4544 -5.4544 -3.8334 -3.8334 -3.5698 -3.5698 -3.1876 -3.1876 -2.9664 -2.9664 9.0960 9.0960 9.1492 9.1492 10.3035 10.3035 10.3261 10.3261 11.3260 11.3260 11.3400 11.3400 k = 0.3951 0.4704 0.3162 ( 2236 PWs) bands (ev): -18.5062 -18.5062 -18.5062 -18.5062 -5.5045 -5.5045 -5.4527 -5.4527 -3.8438 -3.8438 -3.5687 -3.5687 -3.1982 -3.1982 -2.9675 -2.9675 9.1546 9.1546 9.2096 9.2096 10.2979 10.2979 10.3371 10.3371 11.2747 11.2747 11.3134 11.3134 k = 0.3889 0.4811 0.3162 ( 2236 PWs) bands (ev): -18.5053 -18.5053 -18.5053 -18.5053 -5.5052 -5.5052 -5.4513 -5.4513 -3.8535 -3.8535 -3.5682 -3.5682 -3.2078 -3.2078 -2.9685 -2.9685 9.2138 9.2138 9.2700 9.2700 10.2800 10.2800 10.3369 10.3369 11.2380 11.2380 11.3021 11.3021 k = 0.3827 0.4918 0.3162 ( 2244 PWs) bands (ev): -18.5045 -18.5045 -18.5045 -18.5045 -5.5059 -5.5059 -5.4501 -5.4501 -3.8626 -3.8626 -3.5680 -3.5680 -3.2164 -3.2164 -2.9695 -2.9695 9.2731 9.2731 9.3300 9.3300 10.2505 10.2505 10.3245 10.3245 11.2161 11.2161 11.3045 11.3045 k = 0.3765 0.5025 0.3162 ( 2242 PWs) bands (ev): -18.5037 -18.5037 -18.5037 -18.5037 -5.5065 -5.5065 -5.4491 -5.4491 -3.8709 -3.8709 -3.5682 -3.5682 -3.2239 -3.2239 -2.9705 -2.9705 9.3324 9.3324 9.3891 9.3891 10.2113 10.2113 10.3005 10.3005 11.2074 11.2074 11.3176 11.3176 k = 0.3704 0.5132 0.3162 ( 2246 PWs) bands (ev): -18.5029 -18.5029 -18.5029 -18.5029 -5.5072 -5.5072 -5.4483 -5.4483 -3.8782 -3.8782 -3.5687 -3.5687 -3.2303 -3.2303 -2.9714 -2.9714 9.3911 9.3911 9.4467 9.4467 10.1649 10.1649 10.2669 10.2669 11.2091 11.2091 11.3375 11.3375 k = 0.3642 0.5239 0.3162 ( 2250 PWs) bands (ev): -18.5023 -18.5023 -18.5023 -18.5023 -5.5078 -5.5078 -5.4477 -5.4477 -3.8846 -3.8846 -3.5694 -3.5694 -3.2356 -3.2356 -2.9722 -2.9722 9.4486 9.4486 9.5018 9.5018 10.1140 10.1140 10.2270 10.2270 11.2173 11.2173 11.3605 11.3605 k = 0.3580 0.5346 0.3162 ( 2248 PWs) bands (ev): -18.5017 -18.5017 -18.5017 -18.5017 -5.5084 -5.5084 -5.4472 -5.4472 -3.8899 -3.8899 -3.5702 -3.5702 -3.2399 -3.2399 -2.9728 -2.9728 9.5041 9.5041 9.5534 9.5534 10.0614 10.0614 10.1843 10.1843 11.2285 11.2285 11.3832 11.3832 k = 0.3519 0.5453 0.3162 ( 2248 PWs) bands (ev): -18.5013 -18.5013 -18.5013 -18.5013 -5.5090 -5.5090 -5.4470 -5.4470 -3.8942 -3.8942 -3.5710 -3.5710 -3.2431 -3.2431 -2.9733 -2.9733 9.5561 9.5561 9.5996 9.5996 10.0100 10.0100 10.1429 10.1429 11.2398 11.2398 11.4028 11.4028 k = 0.3457 0.5560 0.3162 ( 2246 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.5094 -5.5094 -5.4468 -5.4468 -3.8972 -3.8972 -3.5717 -3.5717 -3.2454 -3.2454 -2.9737 -2.9737 9.6017 9.6017 9.6373 9.6373 9.9640 9.9640 10.1072 10.1072 11.2488 11.2488 11.4175 11.4175 k = 0.3395 0.5667 0.3162 ( 2248 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.5097 -5.5097 -5.4468 -5.4468 -3.8991 -3.8991 -3.5722 -3.5722 -3.2467 -3.2467 -2.9739 -2.9739 9.6352 9.6352 9.6627 9.6627 9.9299 9.9299 10.0825 10.0825 11.2546 11.2546 11.4264 11.4264 k = 0.3333 0.5774 0.3162 ( 2256 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5098 -5.5098 -5.4468 -5.4468 -3.8997 -3.8997 -3.5723 -3.5723 -3.2471 -3.2471 -2.9740 -2.9740 9.6479 9.6479 9.6716 9.6716 9.9168 9.9168 10.0736 10.0736 11.2565 11.2565 11.4293 11.4293 k = 0.3333 0.5774 0.3162 ( 2256 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5098 -5.5098 -5.4468 -5.4468 -3.8997 -3.8997 -3.5723 -3.5723 -3.2471 -3.2471 -2.9740 -2.9740 9.6479 9.6479 9.6716 9.6716 9.9168 9.9168 10.0736 10.0736 11.2565 11.2565 11.4293 11.4293 k = 0.3272 0.5667 0.3162 ( 2252 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.5097 -5.5097 -5.4468 -5.4468 -3.8991 -3.8991 -3.5721 -3.5721 -3.2467 -3.2467 -2.9739 -2.9739 9.6357 9.6357 9.6631 9.6631 9.9295 9.9295 10.0822 10.0822 11.2547 11.2547 11.4266 11.4266 k = 0.3210 0.5560 0.3162 ( 2252 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.5093 -5.5093 -5.4467 -5.4467 -3.8972 -3.8972 -3.5715 -3.5715 -3.2455 -3.2455 -2.9737 -2.9737 9.6051 9.6051 9.6401 9.6401 9.9615 9.9615 10.1056 10.1056 11.2498 11.2498 11.4192 11.4192 k = 0.3148 0.5453 0.3162 ( 2248 PWs) bands (ev): -18.5014 -18.5014 -18.5014 -18.5014 -5.5086 -5.5086 -5.4465 -5.4465 -3.8941 -3.8941 -3.5703 -3.5703 -3.2437 -3.2437 -2.9733 -2.9733 9.5655 9.5655 9.6078 9.6078 10.0038 10.0038 10.1389 10.1389 11.2425 11.2425 11.4081 11.4081 k = 0.3086 0.5346 0.3162 ( 2252 PWs) bands (ev): -18.5019 -18.5019 -18.5019 -18.5019 -5.5075 -5.5075 -5.4461 -5.4461 -3.8897 -3.8897 -3.5686 -3.5686 -3.2411 -3.2411 -2.9728 -2.9728 9.5226 9.5226 9.5705 9.5705 10.0507 10.0507 10.1777 10.1777 11.2336 11.2336 11.3942 11.3942 k = 0.3025 0.5239 0.3162 ( 2252 PWs) bands (ev): -18.5027 -18.5027 -18.5027 -18.5027 -5.5060 -5.5060 -5.4455 -5.4455 -3.8841 -3.8841 -3.5663 -3.5663 -3.2380 -3.2380 -2.9721 -2.9721 9.4793 9.4793 9.5312 9.5312 10.0993 10.0993 10.2191 10.2191 11.2240 11.2240 11.3785 11.3785 k = 0.2963 0.5132 0.3162 ( 2252 PWs) bands (ev): -18.5037 -18.5037 -18.5037 -18.5037 -5.5041 -5.5041 -5.4447 -5.4447 -3.8773 -3.8773 -3.5634 -3.5634 -3.2342 -3.2342 -2.9714 -2.9714 9.4371 9.4371 9.4916 9.4916 10.1481 10.1481 10.2612 10.2612 11.2142 11.2142 11.3616 11.3616 k = 0.2901 0.5025 0.3162 ( 2248 PWs) bands (ev): -18.5048 -18.5048 -18.5048 -18.5048 -5.5016 -5.5016 -5.4434 -5.4434 -3.8694 -3.8694 -3.5600 -3.5600 -3.2299 -3.2299 -2.9704 -2.9704 9.3967 9.3967 9.4530 9.4530 10.1961 10.1961 10.3024 10.3024 11.2049 11.2049 11.3441 11.3441 k = 0.2840 0.4918 0.3162 ( 2248 PWs) bands (ev): -18.5062 -18.5062 -18.5062 -18.5062 -5.4986 -5.4986 -5.4418 -5.4418 -3.8604 -3.8604 -3.5559 -3.5559 -3.2250 -3.2250 -2.9693 -2.9693 9.3587 9.3587 9.4161 9.4161 10.2427 10.2427 10.3420 10.3420 11.1963 11.1963 11.3262 11.3262 k = 0.2778 0.4811 0.3162 ( 2244 PWs) bands (ev): -18.5077 -18.5077 -18.5077 -18.5077 -5.4950 -5.4950 -5.4396 -5.4396 -3.8503 -3.8503 -3.5513 -3.5513 -3.2196 -3.2196 -2.9681 -2.9681 9.3234 9.3234 9.3813 9.3813 10.2876 10.2876 10.3792 10.3792 11.1886 11.1886 11.3080 11.3080 k = 0.2716 0.4704 0.3162 ( 2236 PWs) bands (ev): -18.5095 -18.5095 -18.5095 -18.5095 -5.4908 -5.4908 -5.4370 -5.4370 -3.8392 -3.8392 -3.5462 -3.5462 -3.2137 -3.2137 -2.9668 -2.9668 9.2909 9.2909 9.3491 9.3491 10.3304 10.3304 10.4135 10.4135 11.1816 11.1816 11.2893 11.2893 k = 0.2654 0.4597 0.3162 ( 2236 PWs) bands (ev): -18.5115 -18.5115 -18.5115 -18.5115 -5.4860 -5.4860 -5.4338 -5.4338 -3.8272 -3.8272 -3.5405 -3.5405 -3.2072 -3.2072 -2.9653 -2.9653 9.2614 9.2614 9.3195 9.3195 10.3710 10.3710 10.4446 10.4446 11.1749 11.1749 11.2699 11.2699 k = 0.2593 0.4491 0.3162 ( 2240 PWs) bands (ev): -18.5137 -18.5137 -18.5137 -18.5137 -5.4805 -5.4805 -5.4300 -5.4300 -3.8142 -3.8142 -3.5344 -3.5344 -3.2003 -3.2003 -2.9637 -2.9637 9.2350 9.2350 9.2927 9.2927 10.4090 10.4090 10.4723 10.4723 11.1680 11.1680 11.2494 11.2494 k = 0.2531 0.4384 0.3162 ( 2236 PWs) bands (ev): -18.5160 -18.5160 -18.5160 -18.5160 -5.4743 -5.4743 -5.4257 -5.4257 -3.8004 -3.8004 -3.5279 -3.5279 -3.1928 -3.1928 -2.9619 -2.9619 9.2116 9.2116 9.2689 9.2689 10.4444 10.4444 10.4965 10.4965 11.1603 11.1603 11.2272 11.2272 k = 0.2469 0.4277 0.3162 ( 2228 PWs) bands (ev): -18.5186 -18.5186 -18.5186 -18.5186 -5.4674 -5.4674 -5.4207 -5.4207 -3.7858 -3.7858 -3.5209 -3.5209 -3.1848 -3.1848 -2.9599 -2.9599 9.1914 9.1914 9.2481 9.2481 10.4772 10.4772 10.5171 10.5171 11.1511 11.1511 11.2030 11.2030 k = 0.2407 0.4170 0.3162 ( 2232 PWs) bands (ev): -18.5214 -18.5214 -18.5214 -18.5214 -5.4599 -5.4599 -5.4150 -5.4150 -3.7704 -3.7704 -3.5135 -3.5135 -3.1764 -3.1764 -2.9578 -2.9578 9.1742 9.1742 9.2302 9.2302 10.5072 10.5072 10.5341 10.5341 11.1401 11.1401 11.1766 11.1766 k = 0.2346 0.4063 0.3162 ( 2224 PWs) bands (ev): -18.5244 -18.5244 -18.5244 -18.5244 -5.4516 -5.4516 -5.4087 -5.4087 -3.7543 -3.7543 -3.5058 -3.5058 -3.1674 -3.1674 -2.9555 -2.9555 9.1599 9.1599 9.2152 9.2152 10.5341 10.5341 10.5474 10.5474 11.1271 11.1271 11.1482 11.1482 k = 0.2284 0.3956 0.3162 ( 2232 PWs) bands (ev): -18.5275 -18.5275 -18.5275 -18.5275 -5.4427 -5.4427 -5.4018 -5.4018 -3.7376 -3.7376 -3.4978 -3.4978 -3.1579 -3.1579 -2.9531 -2.9531 9.1486 9.1486 9.2031 9.2031 10.5565 10.5565 10.5576 10.5576 11.1125 11.1125 11.1181 11.1181 k = 0.2222 0.3849 0.3162 ( 2230 PWs) bands (ev): -18.5308 -18.5308 -18.5308 -18.5308 -5.4332 -5.4332 -5.3943 -5.3943 -3.7203 -3.7203 -3.4896 -3.4896 -3.1480 -3.1480 -2.9504 -2.9504 9.1401 9.1401 9.1937 9.1937 10.5611 10.5611 10.5771 10.5771 11.0876 11.0876 11.0973 11.0973 k = 0.2160 0.3742 0.3162 ( 2230 PWs) bands (ev): -18.5343 -18.5343 -18.5343 -18.5343 -5.4230 -5.4230 -5.3861 -5.3861 -3.7024 -3.7024 -3.4810 -3.4810 -3.1376 -3.1376 -2.9476 -2.9476 9.1341 9.1341 9.1868 9.1868 10.5604 10.5604 10.5913 10.5913 11.0584 11.0584 11.0828 11.0828 k = 0.2099 0.3635 0.3162 ( 2228 PWs) bands (ev): -18.5380 -18.5380 -18.5380 -18.5380 -5.4123 -5.4123 -5.3774 -5.3774 -3.6840 -3.6840 -3.4722 -3.4722 -3.1266 -3.1266 -2.9445 -2.9445 9.1306 9.1306 9.1823 9.1823 10.5537 10.5537 10.5987 10.5987 11.0329 11.0329 11.0706 11.0706 k = 0.2037 0.3528 0.3162 ( 2228 PWs) bands (ev): -18.5418 -18.5418 -18.5418 -18.5418 -5.4010 -5.4010 -5.3681 -5.3681 -3.6652 -3.6652 -3.4632 -3.4632 -3.1153 -3.1153 -2.9413 -2.9413 9.1291 9.1291 9.1799 9.1799 10.5404 10.5404 10.5975 10.5975 11.0138 11.0138 11.0625 11.0625 k = 0.1975 0.3421 0.3162 ( 2228 PWs) bands (ev): -18.5457 -18.5457 -18.5457 -18.5457 -5.3892 -5.3892 -5.3584 -5.3584 -3.6459 -3.6459 -3.4539 -3.4539 -3.1035 -3.1035 -2.9378 -2.9378 9.1295 9.1295 9.1792 9.1792 10.5205 10.5205 10.5864 10.5864 11.0034 11.0034 11.0597 11.0597 k = 0.1914 0.3314 0.3162 ( 2228 PWs) bands (ev): -18.5498 -18.5498 -18.5498 -18.5498 -5.3771 -5.3771 -5.3482 -5.3482 -3.6262 -3.6262 -3.4445 -3.4445 -3.0912 -3.0912 -2.9340 -2.9340 9.1312 9.1312 9.1799 9.1799 10.4944 10.4944 10.5653 10.5653 11.0028 11.0028 11.0627 11.0627 k = 0.1852 0.3208 0.3162 ( 2240 PWs) bands (ev): -18.5539 -18.5539 -18.5539 -18.5539 -5.3645 -5.3645 -5.3376 -5.3376 -3.6063 -3.6063 -3.4349 -3.4349 -3.0785 -3.0785 -2.9300 -2.9300 9.1338 9.1338 9.1813 9.1813 10.4633 10.4633 10.5357 10.5357 11.0116 11.0116 11.0717 11.0717 k = 0.1790 0.3101 0.3162 ( 2236 PWs) bands (ev): -18.5582 -18.5582 -18.5582 -18.5582 -5.3517 -5.3517 -5.3267 -5.3267 -3.5861 -3.5861 -3.4251 -3.4251 -3.0655 -3.0655 -2.9257 -2.9257 9.1367 9.1367 9.1828 9.1828 10.4287 10.4287 10.5002 10.5002 11.0282 11.0282 11.0863 11.0863 k = 0.1728 0.2994 0.3162 ( 2228 PWs) bands (ev): -18.5625 -18.5625 -18.5625 -18.5625 -5.3386 -5.3386 -5.3156 -5.3156 -3.5656 -3.5656 -3.4151 -3.4151 -3.0521 -3.0521 -2.9211 -2.9211 9.1392 9.1392 9.1838 9.1838 10.3924 10.3924 10.4614 10.4614 11.0511 11.0511 11.1058 11.1058 k = 0.1667 0.2887 0.3162 ( 2232 PWs) bands (ev): -18.5669 -18.5669 -18.5669 -18.5669 -5.3254 -5.3254 -5.3042 -5.3042 -3.5450 -3.5450 -3.4050 -3.4050 -3.0383 -3.0383 -2.9162 -2.9162 9.1403 9.1403 9.1832 9.1832 10.3565 10.3565 10.4221 10.4221 11.0787 11.0787 11.1296 11.1296 k = 0.1605 0.2780 0.3162 ( 2232 PWs) bands (ev): -18.5713 -18.5713 -18.5713 -18.5713 -5.3121 -5.3121 -5.2927 -5.2927 -3.5244 -3.5244 -3.3947 -3.3947 -3.0242 -3.0242 -2.9110 -2.9110 9.1393 9.1393 9.1801 9.1801 10.3227 10.3227 10.3844 10.3844 11.1101 11.1101 11.1570 11.1570 k = 0.1543 0.2673 0.3162 ( 2236 PWs) bands (ev): -18.5757 -18.5757 -18.5757 -18.5757 -5.2988 -5.2988 -5.2811 -5.2811 -3.5037 -3.5037 -3.3844 -3.3844 -3.0098 -3.0098 -2.9055 -2.9055 9.1349 9.1349 9.1733 9.1733 10.2929 10.2929 10.3504 10.3504 11.1442 11.1442 11.1874 11.1874 k = 0.1481 0.2566 0.3162 ( 2232 PWs) bands (ev): -18.5802 -18.5802 -18.5802 -18.5802 -5.2855 -5.2855 -5.2695 -5.2695 -3.4831 -3.4831 -3.3739 -3.3739 -2.9951 -2.9951 -2.8995 -2.8995 9.1264 9.1264 9.1619 9.1619 10.2689 10.2689 10.3218 10.3218 11.1805 11.1805 11.2202 11.2202 k = 0.1420 0.2459 0.3162 ( 2240 PWs) bands (ev): -18.5846 -18.5846 -18.5846 -18.5846 -5.2724 -5.2724 -5.2580 -5.2580 -3.4626 -3.4626 -3.3634 -3.3634 -2.9802 -2.9802 -2.8933 -2.8933 9.1126 9.1126 9.1450 9.1450 10.2520 10.2520 10.3001 10.3001 11.2183 11.2183 11.2550 11.2550 k = 0.1358 0.2352 0.3162 ( 2248 PWs) bands (ev): -18.5891 -18.5891 -18.5891 -18.5891 -5.2594 -5.2594 -5.2466 -5.2466 -3.4424 -3.4424 -3.3529 -3.3529 -2.9652 -2.9652 -2.8866 -2.8866 9.0930 9.0930 9.1219 9.1219 10.2432 10.2432 10.2865 10.2865 11.2573 11.2573 11.2911 11.2911 k = 0.1296 0.2245 0.3162 ( 2248 PWs) bands (ev): -18.5934 -18.5934 -18.5934 -18.5934 -5.2467 -5.2467 -5.2354 -5.2354 -3.4224 -3.4224 -3.3424 -3.3424 -2.9499 -2.9499 -2.8795 -2.8795 9.0671 9.0671 9.0924 9.0924 10.2433 10.2433 10.2817 10.2817 11.2968 11.2968 11.3282 11.3282 k = 0.1235 0.2138 0.3162 ( 2240 PWs) bands (ev): -18.5977 -18.5977 -18.5977 -18.5977 -5.2344 -5.2344 -5.2244 -5.2244 -3.4029 -3.4029 -3.3319 -3.3319 -2.9346 -2.9346 -2.8720 -2.8720 9.0352 9.0352 9.0568 9.0568 10.2522 10.2522 10.2859 10.2859 11.3365 11.3365 11.3658 11.3658 k = 0.1173 0.2031 0.3162 ( 2244 PWs) bands (ev): -18.6020 -18.6020 -18.6020 -18.6020 -5.2224 -5.2224 -5.2136 -5.2136 -3.3840 -3.3840 -3.3216 -3.3216 -2.9192 -2.9192 -2.8641 -2.8641 8.9974 8.9974 9.0156 9.0156 10.2697 10.2697 10.2990 10.2990 11.3758 11.3758 11.4033 11.4033 k = 0.1111 0.1925 0.3162 ( 2236 PWs) bands (ev): -18.6061 -18.6061 -18.6061 -18.6061 -5.2108 -5.2108 -5.2033 -5.2033 -3.3656 -3.3656 -3.3113 -3.3113 -2.9038 -2.9038 -2.8559 -2.8559 8.9547 8.9547 8.9698 8.9698 10.2953 10.2953 10.3204 10.3204 11.4143 11.4143 11.4403 11.4403 k = 0.1049 0.1818 0.3162 ( 2240 PWs) bands (ev): -18.6101 -18.6101 -18.6101 -18.6101 -5.1997 -5.1997 -5.1933 -5.1933 -3.3480 -3.3480 -3.3013 -3.3013 -2.8884 -2.8884 -2.8472 -2.8472 8.9079 8.9079 8.9202 8.9202 10.3280 10.3280 10.3495 10.3495 11.4515 11.4515 11.4761 11.4761 k = 0.0988 0.1711 0.3162 ( 2240 PWs) bands (ev): -18.6140 -18.6140 -18.6140 -18.6140 -5.1892 -5.1892 -5.1837 -5.1837 -3.3312 -3.3312 -3.2916 -3.2916 -2.8732 -2.8732 -2.8382 -2.8382 8.8581 8.8581 8.8679 8.8679 10.3671 10.3671 10.3854 10.3854 11.4868 11.4868 11.5104 11.5104 k = 0.0926 0.1604 0.3162 ( 2244 PWs) bands (ev): -18.6177 -18.6177 -18.6177 -18.6177 -5.1792 -5.1792 -5.1746 -5.1746 -3.3153 -3.3153 -3.2821 -3.2821 -2.8582 -2.8582 -2.8289 -2.8289 8.8063 8.8063 8.8140 8.8140 10.4116 10.4116 10.4271 10.4271 11.5197 11.5197 11.5425 11.5425 k = 0.0864 0.1497 0.3162 ( 2244 PWs) bands (ev): -18.6213 -18.6213 -18.6213 -18.6213 -5.1697 -5.1697 -5.1660 -5.1660 -3.3003 -3.3003 -3.2730 -3.2730 -2.8436 -2.8436 -2.8194 -2.8194 8.7535 8.7535 8.7595 8.7595 10.4608 10.4608 10.4739 10.4739 11.5496 11.5496 11.5718 11.5718 k = 0.0802 0.1390 0.3162 ( 2244 PWs) bands (ev): -18.6247 -18.6247 -18.6247 -18.6247 -5.1609 -5.1609 -5.1579 -5.1579 -3.2864 -3.2864 -3.2643 -3.2643 -2.8293 -2.8293 -2.8097 -2.8097 8.7006 8.7006 8.7053 8.7053 10.5138 10.5138 10.5248 10.5248 11.5759 11.5759 11.5977 11.5977 k = 0.0741 0.1283 0.3162 ( 2238 PWs) bands (ev): -18.6279 -18.6279 -18.6279 -18.6279 -5.1527 -5.1527 -5.1503 -5.1503 -3.2735 -3.2735 -3.2560 -3.2560 -2.8155 -2.8155 -2.8000 -2.8000 8.6486 8.6486 8.6521 8.6521 10.5698 10.5698 10.5790 10.5790 11.5981 11.5981 11.6198 11.6198 k = 0.0679 0.1176 0.3162 ( 2238 PWs) bands (ev): -18.6309 -18.6309 -18.6309 -18.6309 -5.1452 -5.1452 -5.1433 -5.1433 -3.2618 -3.2618 -3.2481 -3.2481 -2.8023 -2.8023 -2.7903 -2.7903 8.5980 8.5980 8.6006 8.6006 10.6280 10.6280 10.6357 10.6357 11.6156 11.6156 11.6373 11.6373 k = 0.0617 0.1069 0.3162 ( 2242 PWs) bands (ev): -18.6337 -18.6337 -18.6337 -18.6337 -5.1383 -5.1383 -5.1368 -5.1368 -3.2511 -3.2511 -3.2408 -3.2408 -2.7899 -2.7899 -2.7807 -2.7807 8.5497 8.5497 8.5516 8.5516 10.6878 10.6878 10.6941 10.6941 11.6279 11.6279 11.6497 11.6497 k = 0.0556 0.0962 0.3162 ( 2242 PWs) bands (ev): -18.6363 -18.6363 -18.6363 -18.6363 -5.1320 -5.1320 -5.1310 -5.1310 -3.2416 -3.2416 -3.2341 -3.2341 -2.7782 -2.7782 -2.7715 -2.7715 8.5043 8.5043 8.5056 8.5056 10.7483 10.7483 10.7534 10.7534 11.6346 11.6346 11.6563 11.6563 k = 0.0494 0.0855 0.3162 ( 2238 PWs) bands (ev): -18.6386 -18.6386 -18.6386 -18.6386 -5.1264 -5.1264 -5.1257 -5.1257 -3.2332 -3.2332 -3.2279 -3.2279 -2.7675 -2.7675 -2.7628 -2.7628 8.4622 8.4622 8.4631 8.4631 10.8086 10.8086 10.8127 10.8127 11.6354 11.6354 11.6562 11.6562 k = 0.0432 0.0748 0.3162 ( 2238 PWs) bands (ev): -18.6407 -18.6407 -18.6407 -18.6407 -5.1215 -5.1215 -5.1210 -5.1210 -3.2260 -3.2260 -3.2224 -3.2224 -2.7577 -2.7577 -2.7546 -2.7546 8.4239 8.4239 8.4245 8.4245 10.8680 10.8680 10.8711 10.8711 11.6308 11.6308 11.6491 11.6491 k = 0.0370 0.0642 0.3162 ( 2238 PWs) bands (ev): -18.6425 -18.6425 -18.6425 -18.6425 -5.1173 -5.1173 -5.1170 -5.1170 -3.2198 -3.2198 -3.2175 -3.2175 -2.7491 -2.7491 -2.7471 -2.7471 8.3900 8.3900 8.3904 8.3904 10.9252 10.9252 10.9275 10.9275 11.6217 11.6217 11.6359 11.6359 k = 0.0309 0.0535 0.3162 ( 2230 PWs) bands (ev): -18.6440 -18.6440 -18.6440 -18.6440 -5.1137 -5.1137 -5.1135 -5.1135 -3.2146 -3.2146 -3.2133 -3.2133 -2.7417 -2.7417 -2.7406 -2.7406 8.3607 8.3607 8.3609 8.3609 10.9790 10.9790 10.9806 10.9806 11.6098 11.6099 11.6195 11.6195 k = 0.0247 0.0428 0.3162 ( 2230 PWs) bands (ev): -18.6453 -18.6453 -18.6453 -18.6453 -5.1108 -5.1108 -5.1107 -5.1107 -3.2104 -3.2104 -3.2098 -3.2098 -2.7356 -2.7356 -2.7350 -2.7350 8.3363 8.3363 8.3364 8.3364 11.0279 11.0279 11.0288 11.0288 11.5971 11.5971 11.6027 11.6027 k = 0.0185 0.0321 0.3162 ( 2240 PWs) bands (ev): -18.6463 -18.6463 -18.6463 -18.6463 -5.1085 -5.1085 -5.1085 -5.1085 -3.2073 -3.2073 -3.2070 -3.2070 -2.7307 -2.7307 -2.7305 -2.7305 8.3170 8.3170 8.3171 8.3171 11.0699 11.0699 11.0704 11.0704 11.5851 11.5851 11.5878 11.5878 k = 0.0123 0.0214 0.3162 ( 2232 PWs) bands (ev): -18.6470 -18.6470 -18.6470 -18.6470 -5.1069 -5.1069 -5.1069 -5.1069 -3.2051 -3.2051 -3.2050 -3.2050 -2.7273 -2.7273 -2.7272 -2.7272 8.3031 8.3031 8.3031 8.3031 11.1027 11.1027 11.1028 11.1028 11.5750 11.5750 11.5759 11.5759 k = 0.0062 0.0107 0.3162 ( 2228 PWs) bands (ev): -18.6474 -18.6474 -18.6474 -18.6474 -5.1060 -5.1060 -5.1060 -5.1060 -3.2038 -3.2038 -3.2037 -3.2037 -2.7252 -2.7252 -2.7252 -2.7252 8.2948 8.2948 8.2948 8.2948 11.1238 11.1238 11.1238 11.1238 11.5680 11.5680 11.5682 11.5682 k = 0.0000 0.0000 0.3162 ( 2208 PWs) bands (ev): -18.6476 -18.6476 -18.6476 -18.6476 -5.1056 -5.1056 -5.1056 -5.1056 -3.2033 -3.2033 -3.2033 -3.2033 -2.7245 -2.7245 -2.7245 -2.7245 8.2920 8.2920 8.2920 8.2920 11.1311 11.1311 11.1311 11.1311 11.5655 11.5655 11.5655 11.5655 k = 0.5000 0.2887 0.3162 ( 2244 PWs) bands (ev): -18.5172 -18.5172 -18.5172 -18.5172 -5.4891 -5.4891 -5.4891 -5.4891 -3.6559 -3.6559 -3.6559 -3.6559 -2.9979 -2.9979 -2.9979 -2.9979 8.5350 8.5350 8.5350 8.5350 9.9920 9.9920 9.9920 9.9920 12.7346 12.7346 12.7346 12.7346 k = 0.5000 0.2887 0.3040 ( 2238 PWs) bands (ev): -18.5196 -18.5196 -18.5148 -18.5148 -5.4924 -5.4924 -5.4854 -5.4854 -3.6585 -3.6585 -3.6531 -3.6531 -3.0115 -3.0115 -2.9849 -2.9849 8.4996 8.4996 8.5722 8.5722 9.9520 9.9520 10.0345 10.0345 12.6622 12.6622 12.7802 12.7802 k = 0.5000 0.2887 0.2919 ( 2236 PWs) bands (ev): -18.5220 -18.5220 -18.5123 -18.5123 -5.4952 -5.4952 -5.4815 -5.4815 -3.6609 -3.6609 -3.6503 -3.6503 -3.0259 -3.0259 -2.9728 -2.9728 8.4668 8.4668 8.6102 8.6102 9.9163 9.9163 10.0781 10.0781 12.5822 12.5822 12.7424 12.7424 k = 0.5000 0.2887 0.2797 ( 2236 PWs) bands (ev): -18.5244 -18.5244 -18.5099 -18.5099 -5.4977 -5.4977 -5.4772 -5.4772 -3.6632 -3.6632 -3.6475 -3.6475 -3.0408 -3.0408 -2.9615 -2.9615 8.4372 8.4372 8.6478 8.6478 9.8864 9.8864 10.1212 10.1212 12.4998 12.4998 12.6544 12.6544 k = 0.5000 0.2887 0.2676 ( 2238 PWs) bands (ev): -18.5268 -18.5268 -18.5076 -18.5076 -5.4997 -5.4997 -5.4728 -5.4728 -3.6652 -3.6652 -3.6447 -3.6447 -3.0562 -3.0562 -2.9510 -2.9510 8.4114 8.4114 8.6837 8.6837 9.8641 9.8641 10.1621 10.1621 12.4177 12.4177 12.5604 12.5604 k = 0.5000 0.2887 0.2554 ( 2232 PWs) bands (ev): -18.5291 -18.5291 -18.5052 -18.5052 -5.5013 -5.5013 -5.4681 -5.4681 -3.6670 -3.6670 -3.6419 -3.6419 -3.0722 -3.0722 -2.9414 -2.9414 8.3898 8.3898 8.7162 8.7162 9.8510 9.8510 10.1990 10.1990 12.3378 12.3378 12.4686 12.4686 k = 0.5000 0.2887 0.2432 ( 2230 PWs) bands (ev): -18.5314 -18.5314 -18.5030 -18.5030 -5.5024 -5.5024 -5.4633 -5.4633 -3.6685 -3.6685 -3.6391 -3.6391 -3.0884 -3.0884 -2.9327 -2.9327 8.3727 8.3727 8.7440 8.7440 9.8488 9.8488 10.2300 10.2300 12.2613 12.2613 12.3821 12.3821 k = 0.5000 0.2887 0.2311 ( 2228 PWs) bands (ev): -18.5337 -18.5337 -18.5007 -18.5007 -5.5030 -5.5030 -5.4585 -5.4585 -3.6697 -3.6697 -3.6365 -3.6365 -3.1050 -3.1050 -2.9248 -2.9248 8.3604 8.3604 8.7658 8.7658 9.8588 9.8588 10.2532 10.2532 12.1885 12.1885 12.3037 12.3037 k = 0.5000 0.2887 0.2189 ( 2228 PWs) bands (ev): -18.5358 -18.5358 -18.4985 -18.4985 -5.5032 -5.5032 -5.4536 -5.4536 -3.6705 -3.6705 -3.6338 -3.6338 -3.1217 -3.1217 -2.9179 -2.9179 8.3530 8.3530 8.7806 8.7806 9.8818 9.8818 10.2667 10.2667 12.1181 12.1181 12.2370 12.2370 k = 0.5000 0.2887 0.2068 ( 2228 PWs) bands (ev): -18.5380 -18.5380 -18.4964 -18.4964 -5.5029 -5.5029 -5.4488 -5.4488 -3.6711 -3.6711 -3.6313 -3.6313 -3.1386 -3.1386 -2.9117 -2.9117 8.3507 8.3507 8.7884 8.7884 9.9179 9.9179 10.2690 10.2690 12.0487 12.0487 12.1859 12.1859 k = 0.5000 0.2887 0.1946 ( 2228 PWs) bands (ev): -18.5400 -18.5400 -18.4944 -18.4944 -5.5021 -5.5021 -5.4441 -5.4441 -3.6715 -3.6715 -3.6287 -3.6287 -3.1555 -3.1555 -2.9064 -2.9064 8.3536 8.3536 8.7895 8.7895 9.9663 9.9663 10.2592 10.2592 11.9794 11.9794 12.1523 12.1523 k = 0.5000 0.2887 0.1824 ( 2236 PWs) bands (ev): -18.5420 -18.5420 -18.4925 -18.4925 -5.5010 -5.5010 -5.4396 -5.4396 -3.6716 -3.6716 -3.6261 -3.6261 -3.1723 -3.1723 -2.9018 -2.9018 8.3618 8.3618 8.7847 8.7847 10.0247 10.0247 10.2380 10.2380 11.9113 11.9113 12.1358 12.1358 k = 0.5000 0.2887 0.1703 ( 2236 PWs) bands (ev): -18.5438 -18.5438 -18.4906 -18.4906 -5.4994 -5.4994 -5.4352 -5.4352 -3.6716 -3.6716 -3.6233 -3.6233 -3.1890 -3.1890 -2.8979 -2.8979 8.3752 8.3752 8.7753 8.7753 10.0867 10.0867 10.2109 10.2109 11.8456 11.8456 12.1349 12.1349 k = 0.5000 0.2887 0.1581 ( 2248 PWs) bands (ev): -18.5456 -18.5456 -18.4888 -18.4888 -5.4976 -5.4976 -5.4311 -5.4311 -3.6715 -3.6715 -3.6203 -3.6203 -3.2055 -3.2055 -2.8947 -2.8947 8.3940 8.3940 8.7624 8.7624 10.1123 10.1123 10.2174 10.2174 11.7830 11.7830 12.1477 12.1477 k = 0.5000 0.2887 0.1459 ( 2232 PWs) bands (ev): -18.5473 -18.5473 -18.4872 -18.4872 -5.4954 -5.4954 -5.4273 -5.4273 -3.6715 -3.6715 -3.6171 -3.6171 -3.2216 -3.2216 -2.8921 -2.8921 8.4181 8.4181 8.7473 8.7473 10.0703 10.0703 10.2890 10.2890 11.7241 11.7241 12.1719 12.1719 k = 0.5000 0.2887 0.1338 ( 2238 PWs) bands (ev): -18.5488 -18.5488 -18.4856 -18.4856 -5.4930 -5.4930 -5.4239 -5.4239 -3.6715 -3.6715 -3.6135 -3.6135 -3.2374 -3.2374 -2.8899 -2.8899 8.4473 8.4473 8.7308 8.7308 10.0062 10.0062 10.3804 10.3804 11.6694 11.6694 12.2048 12.2048 k = 0.5000 0.2887 0.1216 ( 2234 PWs) bands (ev): -18.5503 -18.5503 -18.4842 -18.4842 -5.4904 -5.4904 -5.4207 -5.4207 -3.6716 -3.6716 -3.6096 -3.6096 -3.2526 -3.2526 -2.8883 -2.8883 8.4818 8.4818 8.7137 8.7137 9.9326 9.9326 10.4799 10.4799 11.6190 11.6190 12.2440 12.2440 k = 0.5000 0.2887 0.1095 ( 2238 PWs) bands (ev): -18.5516 -18.5516 -18.4829 -18.4829 -5.4877 -5.4877 -5.4180 -5.4180 -3.6719 -3.6719 -3.6052 -3.6052 -3.2673 -3.2673 -2.8870 -2.8870 8.5213 8.5213 8.6969 8.6969 9.8529 9.8529 10.5846 10.5846 11.5731 11.5731 12.2866 12.2866 k = 0.5000 0.2887 0.0973 ( 2234 PWs) bands (ev): -18.5528 -18.5528 -18.4817 -18.4817 -5.4849 -5.4849 -5.4156 -5.4156 -3.6723 -3.6723 -3.6006 -3.6006 -3.2812 -3.2812 -2.8861 -2.8861 8.5657 8.5657 8.6807 8.6807 9.7690 9.7690 10.6931 10.6931 11.5318 11.5318 12.3293 12.3293 k = 0.5000 0.2887 0.0851 ( 2234 PWs) bands (ev): -18.5538 -18.5538 -18.4806 -18.4806 -5.4822 -5.4822 -5.4137 -5.4137 -3.6729 -3.6729 -3.5957 -3.5957 -3.2943 -3.2943 -2.8854 -2.8854 8.6150 8.6150 8.6656 8.6656 9.6825 9.6825 10.8041 10.8041 11.4953 11.4953 12.3658 12.3658 k = 0.5000 0.2887 0.0730 ( 2236 PWs) bands (ev): -18.5548 -18.5548 -18.4797 -18.4797 -5.4797 -5.4797 -5.4120 -5.4120 -3.6735 -3.6735 -3.5907 -3.5907 -3.3064 -3.3064 -2.8849 -2.8849 8.6520 8.6520 8.6690 8.6690 9.5945 9.5945 10.9164 10.9164 11.4634 11.4634 12.3722 12.3722 k = 0.5000 0.2887 0.0608 ( 2232 PWs) bands (ev): -18.5556 -18.5556 -18.4789 -18.4789 -5.4773 -5.4773 -5.4107 -5.4107 -3.6742 -3.6742 -3.5858 -3.5858 -3.3172 -3.3172 -2.8846 -2.8846 8.6401 8.6401 8.7274 8.7274 9.5061 9.5061 11.0286 11.0286 11.4364 11.4364 12.3126 12.3126 k = 0.5000 0.2887 0.0486 ( 2240 PWs) bands (ev): -18.5562 -18.5562 -18.4783 -18.4783 -5.4752 -5.4752 -5.4098 -5.4098 -3.6748 -3.6748 -3.5813 -3.5813 -3.3266 -3.3266 -2.8844 -2.8844 8.6301 8.6301 8.7901 8.7901 9.4182 9.4182 11.1387 11.1387 11.4143 11.4143 12.2244 12.2244 k = 0.5000 0.2887 0.0365 ( 2244 PWs) bands (ev): -18.5567 -18.5567 -18.4778 -18.4778 -5.4734 -5.4734 -5.4090 -5.4090 -3.6754 -3.6754 -3.5774 -3.5774 -3.3342 -3.3342 -2.8843 -2.8843 8.6222 8.6222 8.8568 8.8568 9.3314 9.3314 11.2435 11.2435 11.3970 11.3970 12.1328 12.1328 k = 0.5000 0.2887 0.0243 ( 2248 PWs) bands (ev): -18.5571 -18.5571 -18.4774 -18.4774 -5.4721 -5.4721 -5.4086 -5.4086 -3.6758 -3.6758 -3.5743 -3.5743 -3.3399 -3.3399 -2.8843 -2.8843 8.6165 8.6165 8.9271 8.9271 9.2465 9.2465 11.3368 11.3368 11.3847 11.3847 12.0478 12.0478 k = 0.5000 0.2887 0.0122 ( 2248 PWs) bands (ev): -18.5573 -18.5573 -18.4772 -18.4772 -5.4713 -5.4713 -5.4083 -5.4083 -3.6761 -3.6761 -3.5724 -3.5724 -3.3435 -3.3435 -2.8842 -2.8842 8.6131 8.6131 8.9999 8.9999 9.1648 9.1648 11.3772 11.3772 11.4071 11.4071 11.9825 11.9825 k = 0.5000 0.2887-0.0000 ( 2240 PWs) bands (ev): -18.5574 -18.5574 -18.4771 -18.4771 -5.4711 -5.4711 -5.4082 -5.4082 -3.6762 -3.6762 -3.5717 -3.5717 -3.3447 -3.3447 -2.8842 -2.8842 8.6119 8.6119 9.0581 9.0581 9.1036 9.1036 11.3748 11.3748 11.4345 11.4345 11.9566 11.9566 k = 0.3333 0.5774-0.0000 ( 2211 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4385 -5.4385 -5.4301 -5.4301 -3.6303 -3.6303 -3.5927 -3.5927 -3.3796 -3.3796 -3.2714 -3.2714 8.9011 8.9011 10.0937 10.0937 10.3046 10.3046 10.3502 10.3502 11.3870 11.3870 11.4192 11.4192 k = 0.3333 0.5774 0.0122 ( 2223 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4386 -5.4386 -5.4304 -5.4304 -3.6359 -3.6359 -3.5883 -3.5883 -3.3791 -3.3791 -3.2700 -3.2700 8.9034 8.9034 10.0921 10.0921 10.3018 10.3018 10.3505 10.3505 11.3858 11.3858 11.4188 11.4188 k = 0.3333 0.5774 0.0243 ( 2223 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4386 -5.4386 -5.4313 -5.4313 -3.6484 -3.6484 -3.5793 -3.5793 -3.3776 -3.3776 -3.2660 -3.2660 8.9100 8.9100 10.0874 10.0874 10.2937 10.2937 10.3511 10.3511 11.3825 11.3825 11.4178 11.4178 k = 0.3333 0.5774 0.0365 ( 2229 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4388 -5.4388 -5.4328 -5.4328 -3.6636 -3.6636 -3.5699 -3.5699 -3.3751 -3.3751 -3.2594 -3.2594 8.9211 8.9211 10.0797 10.0797 10.2806 10.2806 10.3519 10.3519 11.3772 11.3772 11.4162 11.4162 k = 0.3333 0.5774 0.0486 ( 2223 PWs) bands (ev): -18.5010 -18.5010 -18.5010 -18.5010 -5.4389 -5.4389 -5.4349 -5.4349 -3.6798 -3.6798 -3.5615 -3.5615 -3.3718 -3.3718 -3.2504 -3.2504 8.9365 8.9365 10.0689 10.0689 10.2629 10.2629 10.3525 10.3525 11.3702 11.3702 11.4142 11.4142 k = 0.3333 0.5774 0.0608 ( 2229 PWs) bands (ev): -18.5010 -18.5010 -18.5009 -18.5009 -5.4392 -5.4392 -5.4375 -5.4375 -3.6966 -3.6966 -3.5545 -3.5545 -3.3675 -3.3675 -3.2392 -3.2392 8.9562 8.9562 10.0553 10.0553 10.2410 10.2410 10.3530 10.3530 11.3618 11.3618 11.4120 11.4120 k = 0.3333 0.5774 0.0730 ( 2229 PWs) bands (ev): -18.5010 -18.5010 -18.5009 -18.5009 -5.4406 -5.4406 -5.4394 -5.4394 -3.7135 -3.7135 -3.5491 -3.5491 -3.3625 -3.3625 -3.2260 -3.2260 8.9801 8.9801 10.0389 10.0389 10.2151 10.2151 10.3532 10.3532 11.3524 11.3524 11.4098 11.4098 k = 0.3333 0.5774 0.0851 ( 2229 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.4442 -5.4442 -5.4397 -5.4397 -3.7302 -3.7302 -3.5451 -3.5451 -3.3567 -3.3567 -3.2112 -3.2112 9.0080 9.0080 10.0201 10.0201 10.1858 10.1858 10.3531 10.3531 11.3424 11.3424 11.4078 11.4078 k = 0.3333 0.5774 0.0973 ( 2229 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.4481 -5.4481 -5.4401 -5.4401 -3.7466 -3.7466 -3.5426 -3.5426 -3.3503 -3.3503 -3.1952 -3.1952 9.0400 9.0400 9.9989 9.9989 10.1536 10.1536 10.3525 10.3525 11.3322 11.3322 11.4061 11.4061 k = 0.3333 0.5774 0.1095 ( 2229 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.4523 -5.4523 -5.4405 -5.4405 -3.7625 -3.7625 -3.5413 -3.5413 -3.3434 -3.3434 -3.1781 -3.1781 9.0757 9.0757 9.9759 9.9759 10.1190 10.1190 10.3513 10.3513 11.3221 11.3221 11.4049 11.4049 k = 0.3333 0.5774 0.1216 ( 2229 PWs) bands (ev): -18.5009 -18.5009 -18.5009 -18.5009 -5.4568 -5.4568 -5.4409 -5.4409 -3.7777 -3.7777 -3.5411 -3.5411 -3.3360 -3.3360 -3.1605 -3.1605 9.1151 9.1151 9.9512 9.9512 10.0826 10.0826 10.3493 10.3493 11.3124 11.3124 11.4042 11.4042 k = 0.3333 0.5774 0.1338 ( 2223 PWs) bands (ev): -18.5009 -18.5009 -18.5008 -18.5008 -5.4615 -5.4615 -5.4413 -5.4413 -3.7923 -3.7923 -3.5418 -3.5418 -3.3283 -3.3283 -3.1425 -3.1425 9.1579 9.1579 9.9253 9.9253 10.0451 10.0451 10.3463 10.3463 11.3034 11.3034 11.4042 11.4042 k = 0.3333 0.5774 0.1459 ( 2223 PWs) bands (ev): -18.5008 -18.5008 -18.5008 -18.5008 -5.4662 -5.4662 -5.4418 -5.4418 -3.8061 -3.8061 -3.5432 -3.5432 -3.3204 -3.3204 -3.1245 -3.1245 9.2040 9.2040 9.8985 9.8985 10.0069 10.0069 10.3421 10.3421 11.2951 11.2951 11.4047 11.4047 k = 0.3333 0.5774 0.1581 ( 2226 PWs) bands (ev): -18.5008 -18.5008 -18.5008 -18.5008 -5.4710 -5.4710 -5.4423 -5.4423 -3.8190 -3.8190 -3.5452 -3.5452 -3.3124 -3.3124 -3.1067 -3.1067 9.2529 9.2529 9.8713 9.8713 9.9687 9.9687 10.3365 10.3365 11.2878 11.2878 11.4057 11.4057 k = 0.3333 0.5774 0.1703 ( 2220 PWs) bands (ev): -18.5008 -18.5008 -18.5008 -18.5008 -5.4758 -5.4758 -5.4428 -5.4428 -3.8310 -3.8310 -3.5476 -3.5476 -3.3044 -3.3044 -3.0894 -3.0894 9.3045 9.3045 9.8442 9.8442 9.9311 9.9311 10.3292 10.3292 11.2814 11.2814 11.4073 11.4073 k = 0.3333 0.5774 0.1824 ( 2220 PWs) bands (ev): -18.5008 -18.5008 -18.5007 -18.5007 -5.4805 -5.4805 -5.4433 -5.4433 -3.8420 -3.8420 -3.5503 -3.5503 -3.2966 -3.2966 -3.0727 -3.0727 9.3583 9.3583 9.8174 9.8174 9.8945 9.8945 10.3199 10.3199 11.2759 11.2759 11.4092 11.4092 k = 0.3333 0.5774 0.1946 ( 2226 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.4850 -5.4850 -5.4438 -5.4438 -3.8521 -3.8521 -3.5531 -3.5531 -3.2890 -3.2890 -3.0569 -3.0569 9.4141 9.4141 9.7915 9.7915 9.8595 9.8595 10.3084 10.3084 11.2713 11.2713 11.4115 11.4115 k = 0.3333 0.5774 0.2068 ( 2244 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.4893 -5.4893 -5.4443 -5.4443 -3.8613 -3.8613 -3.5561 -3.5561 -3.2818 -3.2818 -3.0421 -3.0421 9.4714 9.4714 9.7668 9.7668 9.8265 9.8265 10.2942 10.2942 11.2675 11.2675 11.4139 11.4139 k = 0.3333 0.5774 0.2189 ( 2244 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.4933 -5.4933 -5.4448 -5.4448 -3.8694 -3.8694 -3.5590 -3.5590 -3.2751 -3.2751 -3.0285 -3.0285 9.5298 9.5298 9.7437 9.7437 9.7959 9.7959 10.2773 10.2773 11.2645 11.2645 11.4164 11.4164 k = 0.3333 0.5774 0.2311 ( 2235 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.4970 -5.4970 -5.4452 -5.4452 -3.8766 -3.8766 -3.5618 -3.5618 -3.2689 -3.2689 -3.0162 -3.0162 9.5886 9.5886 9.7225 9.7225 9.7681 9.7681 10.2573 10.2573 11.2621 11.2621 11.4190 11.4190 k = 0.3333 0.5774 0.2432 ( 2235 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.5002 -5.5002 -5.4456 -5.4456 -3.8827 -3.8827 -3.5644 -3.5644 -3.2634 -3.2634 -3.0053 -3.0053 9.6473 9.6473 9.7035 9.7035 9.7435 9.7435 10.2341 10.2341 11.2603 11.2603 11.4214 11.4214 k = 0.3333 0.5774 0.2554 ( 2247 PWs) bands (ev): -18.5007 -18.5007 -18.5007 -18.5007 -5.5031 -5.5031 -5.4459 -5.4459 -3.8880 -3.8880 -3.5667 -3.5667 -3.2585 -3.2585 -2.9959 -2.9959 9.6870 9.6870 9.7044 9.7044 9.7230 9.7230 10.2076 10.2076 11.2589 11.2589 11.4236 11.4236 k = 0.3333 0.5774 0.2676 ( 2247 PWs) bands (ev): -18.5007 -18.5007 -18.5006 -18.5006 -5.5055 -5.5055 -5.4462 -5.4462 -3.8922 -3.8922 -3.5686 -3.5686 -3.2545 -3.2545 -2.9881 -2.9881 9.6732 9.6732 9.7037 9.7037 9.7622 9.7622 10.1782 10.1782 11.2579 11.2579 11.4255 11.4255 k = 0.3333 0.5774 0.2797 ( 2247 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5073 -5.5073 -5.4465 -5.4465 -3.8955 -3.8955 -3.5702 -3.5702 -3.2513 -3.2513 -2.9820 -2.9820 9.6622 9.6622 9.6899 9.6899 9.8154 9.8154 10.1464 10.1464 11.2572 11.2572 11.4271 11.4271 k = 0.3333 0.5774 0.2919 ( 2247 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5087 -5.5087 -5.4466 -5.4466 -3.8978 -3.8978 -3.5714 -3.5714 -3.2490 -3.2490 -2.9775 -2.9775 9.6543 9.6543 9.6798 9.6798 9.8634 9.8634 10.1141 10.1141 11.2568 11.2568 11.4283 11.4283 k = 0.3333 0.5774 0.3040 ( 2247 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5095 -5.5095 -5.4467 -5.4467 -3.8993 -3.8993 -3.5721 -3.5721 -3.2476 -3.2476 -2.9749 -2.9749 9.6495 9.6495 9.6737 9.6737 9.9011 9.9011 10.0861 10.0861 11.2565 11.2565 11.4290 11.4290 k = 0.3333 0.5774 0.3162 ( 2256 PWs) bands (ev): -18.5006 -18.5006 -18.5006 -18.5006 -5.5098 -5.5098 -5.4468 -5.4468 -3.8997 -3.8997 -3.5723 -3.5723 -3.2471 -3.2471 -2.9740 -2.9740 9.6479 9.6479 9.6716 9.6716 9.9168 9.9168 10.0736 10.0736 11.2565 11.2565 11.4293 11.4293 Writing output data file Ba.save init_run : 0.11s CPU 0.22s WALL ( 1 calls) electrons : 55.20s CPU 56.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 55.20s CPU 56.65s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 343 calls) cegterg : 51.02s CPU 51.99s WALL ( 423 calls) Called by sum_band: Called by *egterg: h_psi : 26.27s CPU 26.82s WALL ( 7356 calls) s_psi : 1.06s CPU 1.14s WALL ( 7356 calls) g_psi : 0.12s CPU 0.08s WALL ( 6590 calls) cdiaghg : 22.02s CPU 22.53s WALL ( 6933 calls) cegterg:over : 1.70s CPU 1.60s WALL ( 6590 calls) cegterg:upda : 1.04s CPU 1.22s WALL ( 6590 calls) cegterg:last : 0.75s CPU 0.67s WALL ( 1255 calls) cdiaghg:chol : 1.03s CPU 1.13s WALL ( 6933 calls) cdiaghg:inve : 0.44s CPU 0.49s WALL ( 6933 calls) cdiaghg:para : 1.19s CPU 1.38s WALL ( 13866 calls) Called by h_psi: h_psi:vloc : 23.74s CPU 24.27s WALL ( 7356 calls) h_psi:vnl : 2.51s CPU 2.51s WALL ( 7356 calls) add_vuspsi : 1.46s CPU 1.45s WALL ( 7356 calls) General routines calbec : 1.05s CPU 1.05s WALL ( 7356 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.50s CPU 22.97s WALL ( 433208 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.23s WALL ( 686 calls) Parallel routines fft_scatter : 9.09s CPU 9.34s WALL ( 433231 calls) PWSCF : 1m 2.83s CPU 1m12.55s WALL This run was terminated on: 14: 5:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=