Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:10 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: ./ZrB2.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 22 13 4 568 267 48 Max 23 14 5 573 282 53 Sum 805 499 151 20547 9925 1763 bravais-lattice index = 14 lattice parameter (alat) = 5.9904 a.u. unit-cell volume = 207.4862 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.990431 celldm(2)= 1.000000 celldm(3)= 1.114511 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 1.114511 ) 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 0.897254 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 462 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 2) = ( 0.0086207 0.0049772 -0.0000000), wk = 0.0021645 k( 3) = ( 0.0172414 0.0099543 -0.0000000), wk = 0.0021645 k( 4) = ( 0.0258621 0.0149315 -0.0000000), wk = 0.0021645 k( 5) = ( 0.0344828 0.0199086 -0.0000000), wk = 0.0021645 k( 6) = ( 0.0431035 0.0248858 -0.0000000), wk = 0.0021645 k( 7) = ( 0.0517241 0.0298629 -0.0000000), wk = 0.0021645 k( 8) = ( 0.0603448 0.0348401 -0.0000000), wk = 0.0021645 k( 9) = ( 0.0689655 0.0398173 -0.0000000), wk = 0.0021645 k( 10) = ( 0.0775862 0.0447944 -0.0000000), wk = 0.0021645 k( 11) = ( 0.0862069 0.0497716 -0.0000000), wk = 0.0021645 k( 12) = ( 0.0948276 0.0547487 -0.0000000), wk = 0.0021645 k( 13) = ( 0.1034483 0.0597259 -0.0000000), wk = 0.0021645 k( 14) = ( 0.1120690 0.0647030 -0.0000000), wk = 0.0021645 k( 15) = ( 0.1206897 0.0696802 -0.0000000), wk = 0.0021645 k( 16) = ( 0.1293103 0.0746574 -0.0000000), wk = 0.0021645 k( 17) = ( 0.1379310 0.0796345 -0.0000000), wk = 0.0021645 k( 18) = ( 0.1465517 0.0846117 -0.0000000), wk = 0.0021645 k( 19) = ( 0.1551724 0.0895888 -0.0000000), wk = 0.0021645 k( 20) = ( 0.1637931 0.0945660 -0.0000000), wk = 0.0021645 k( 21) = ( 0.1724138 0.0995431 -0.0000000), wk = 0.0021645 k( 22) = ( 0.1810345 0.1045203 -0.0000000), wk = 0.0021645 k( 23) = ( 0.1896552 0.1094975 -0.0000000), wk = 0.0021645 k( 24) = ( 0.1982759 0.1144746 -0.0000000), wk = 0.0021645 k( 25) = ( 0.2068966 0.1194518 -0.0000000), wk = 0.0021645 k( 26) = ( 0.2155172 0.1244289 -0.0000000), wk = 0.0021645 k( 27) = ( 0.2241379 0.1294061 -0.0000000), wk = 0.0021645 k( 28) = ( 0.2327586 0.1343833 -0.0000000), wk = 0.0021645 k( 29) = ( 0.2413793 0.1393604 -0.0000000), wk = 0.0021645 k( 30) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0021645 k( 31) = ( 0.2586207 0.1493147 -0.0000000), wk = 0.0021645 k( 32) = ( 0.2672414 0.1542919 -0.0000000), wk = 0.0021645 k( 33) = ( 0.2758621 0.1592690 -0.0000000), wk = 0.0021645 k( 34) = ( 0.2844828 0.1642462 -0.0000000), wk = 0.0021645 k( 35) = ( 0.2931034 0.1692234 -0.0000000), wk = 0.0021645 k( 36) = ( 0.3017241 0.1742005 -0.0000000), wk = 0.0021645 k( 37) = ( 0.3103448 0.1791777 -0.0000000), wk = 0.0021645 k( 38) = ( 0.3189655 0.1841548 -0.0000000), wk = 0.0021645 k( 39) = ( 0.3275862 0.1891320 -0.0000000), wk = 0.0021645 k( 40) = ( 0.3362069 0.1941091 -0.0000000), wk = 0.0021645 k( 41) = ( 0.3448276 0.1990863 -0.0000000), wk = 0.0021645 k( 42) = ( 0.3534483 0.2040635 -0.0000000), wk = 0.0021645 k( 43) = ( 0.3620690 0.2090406 -0.0000000), wk = 0.0021645 k( 44) = ( 0.3706897 0.2140178 -0.0000000), wk = 0.0021645 k( 45) = ( 0.3793103 0.2189949 -0.0000000), wk = 0.0021645 k( 46) = ( 0.3879310 0.2239721 -0.0000000), wk = 0.0021645 k( 47) = ( 0.3965517 0.2289492 -0.0000000), wk = 0.0021645 k( 48) = ( 0.4051724 0.2339264 -0.0000000), wk = 0.0021645 k( 49) = ( 0.4137931 0.2389036 -0.0000000), wk = 0.0021645 k( 50) = ( 0.4224138 0.2438807 -0.0000000), wk = 0.0021645 k( 51) = ( 0.4310345 0.2488579 -0.0000000), wk = 0.0021645 k( 52) = ( 0.4396552 0.2538350 -0.0000000), wk = 0.0021645 k( 53) = ( 0.4482759 0.2588122 -0.0000000), wk = 0.0021645 k( 54) = ( 0.4568966 0.2637893 -0.0000000), wk = 0.0021645 k( 55) = ( 0.4655172 0.2687665 -0.0000000), wk = 0.0021645 k( 56) = ( 0.4741379 0.2737437 -0.0000000), wk = 0.0021645 k( 57) = ( 0.4827586 0.2787208 -0.0000000), wk = 0.0021645 k( 58) = ( 0.4913793 0.2836980 -0.0000000), wk = 0.0021645 k( 59) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0021645 k( 60) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0021645 k( 61) = ( 0.4950980 0.2971656 -0.0000000), wk = 0.0021645 k( 62) = ( 0.4901961 0.3056560 -0.0000000), wk = 0.0021645 k( 63) = ( 0.4852941 0.3141465 -0.0000000), wk = 0.0021645 k( 64) = ( 0.4803922 0.3226369 -0.0000000), wk = 0.0021645 k( 65) = ( 0.4754902 0.3311274 -0.0000000), wk = 0.0021645 k( 66) = ( 0.4705882 0.3396178 -0.0000000), wk = 0.0021645 k( 67) = ( 0.4656863 0.3481082 -0.0000000), wk = 0.0021645 k( 68) = ( 0.4607843 0.3565987 -0.0000000), wk = 0.0021645 k( 69) = ( 0.4558823 0.3650891 -0.0000000), wk = 0.0021645 k( 70) = ( 0.4509804 0.3735796 -0.0000000), wk = 0.0021645 k( 71) = ( 0.4460784 0.3820700 -0.0000000), wk = 0.0021645 k( 72) = ( 0.4411765 0.3905605 -0.0000000), wk = 0.0021645 k( 73) = ( 0.4362745 0.3990509 -0.0000000), wk = 0.0021645 k( 74) = ( 0.4313726 0.4075414 -0.0000000), wk = 0.0021645 k( 75) = ( 0.4264706 0.4160318 -0.0000000), wk = 0.0021645 k( 76) = ( 0.4215686 0.4245223 -0.0000000), wk = 0.0021645 k( 77) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0021645 k( 78) = ( 0.4117647 0.4415032 -0.0000000), wk = 0.0021645 k( 79) = ( 0.4068627 0.4499936 -0.0000000), wk = 0.0021645 k( 80) = ( 0.4019608 0.4584840 -0.0000000), wk = 0.0021645 k( 81) = ( 0.3970588 0.4669745 -0.0000000), wk = 0.0021645 k( 82) = ( 0.3921569 0.4754649 -0.0000000), wk = 0.0021645 k( 83) = ( 0.3872549 0.4839554 -0.0000000), wk = 0.0021645 k( 84) = ( 0.3823529 0.4924458 -0.0000000), wk = 0.0021645 k( 85) = ( 0.3774510 0.5009363 -0.0000000), wk = 0.0021645 k( 86) = ( 0.3725490 0.5094267 -0.0000000), wk = 0.0021645 k( 87) = ( 0.3676471 0.5179172 -0.0000000), wk = 0.0021645 k( 88) = ( 0.3627451 0.5264076 -0.0000000), wk = 0.0021645 k( 89) = ( 0.3578431 0.5348981 -0.0000000), wk = 0.0021645 k( 90) = ( 0.3529412 0.5433885 -0.0000000), wk = 0.0021645 k( 91) = ( 0.3480392 0.5518789 -0.0000000), wk = 0.0021645 k( 92) = ( 0.3431373 0.5603694 -0.0000000), wk = 0.0021645 k( 93) = ( 0.3382353 0.5688598 -0.0000000), wk = 0.0021645 k( 94) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0021645 k( 95) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0021645 k( 96) = ( 0.3283582 0.5687331 -0.0000000), wk = 0.0021645 k( 97) = ( 0.3233831 0.5601159 -0.0000000), wk = 0.0021645 k( 98) = ( 0.3184080 0.5514988 -0.0000000), wk = 0.0021645 k( 99) = ( 0.3134328 0.5428816 -0.0000000), wk = 0.0021645 k( 100) = ( 0.3084577 0.5342644 -0.0000000), wk = 0.0021645 k( 101) = ( 0.3034826 0.5256473 -0.0000000), wk = 0.0021645 k( 102) = ( 0.2985075 0.5170301 -0.0000000), wk = 0.0021645 k( 103) = ( 0.2935323 0.5084129 -0.0000000), wk = 0.0021645 k( 104) = ( 0.2885572 0.4997957 -0.0000000), wk = 0.0021645 k( 105) = ( 0.2835821 0.4911786 -0.0000000), wk = 0.0021645 k( 106) = ( 0.2786070 0.4825614 -0.0000000), wk = 0.0021645 k( 107) = ( 0.2736318 0.4739442 -0.0000000), wk = 0.0021645 k( 108) = ( 0.2686567 0.4653271 -0.0000000), wk = 0.0021645 k( 109) = ( 0.2636816 0.4567099 -0.0000000), wk = 0.0021645 k( 110) = ( 0.2587065 0.4480928 -0.0000000), wk = 0.0021645 k( 111) = ( 0.2537313 0.4394756 -0.0000000), wk = 0.0021645 k( 112) = ( 0.2487562 0.4308584 -0.0000000), wk = 0.0021645 k( 113) = ( 0.2437811 0.4222412 -0.0000000), wk = 0.0021645 k( 114) = ( 0.2388060 0.4136241 -0.0000000), wk = 0.0021645 k( 115) = ( 0.2338309 0.4050069 -0.0000000), wk = 0.0021645 k( 116) = ( 0.2288557 0.3963897 -0.0000000), wk = 0.0021645 k( 117) = ( 0.2238806 0.3877726 -0.0000000), wk = 0.0021645 k( 118) = ( 0.2189055 0.3791554 -0.0000000), wk = 0.0021645 k( 119) = ( 0.2139303 0.3705382 -0.0000000), wk = 0.0021645 k( 120) = ( 0.2089552 0.3619211 -0.0000000), wk = 0.0021645 k( 121) = ( 0.2039801 0.3533039 -0.0000000), wk = 0.0021645 k( 122) = ( 0.1990050 0.3446867 -0.0000000), wk = 0.0021645 k( 123) = ( 0.1940299 0.3360696 -0.0000000), wk = 0.0021645 k( 124) = ( 0.1890547 0.3274524 -0.0000000), wk = 0.0021645 k( 125) = ( 0.1840796 0.3188352 -0.0000000), wk = 0.0021645 k( 126) = ( 0.1791045 0.3102181 -0.0000000), wk = 0.0021645 k( 127) = ( 0.1741293 0.3016009 -0.0000000), wk = 0.0021645 k( 128) = ( 0.1691542 0.2929837 -0.0000000), wk = 0.0021645 k( 129) = ( 0.1641791 0.2843665 -0.0000000), wk = 0.0021645 k( 130) = ( 0.1592040 0.2757494 -0.0000000), wk = 0.0021645 k( 131) = ( 0.1542289 0.2671322 -0.0000000), wk = 0.0021645 k( 132) = ( 0.1492537 0.2585150 -0.0000000), wk = 0.0021645 k( 133) = ( 0.1442786 0.2498979 -0.0000000), wk = 0.0021645 k( 134) = ( 0.1393035 0.2412807 -0.0000000), wk = 0.0021645 k( 135) = ( 0.1343284 0.2326635 -0.0000000), wk = 0.0021645 k( 136) = ( 0.1293532 0.2240464 -0.0000000), wk = 0.0021645 k( 137) = ( 0.1243781 0.2154292 -0.0000000), wk = 0.0021645 k( 138) = ( 0.1194030 0.2068120 -0.0000000), wk = 0.0021645 k( 139) = ( 0.1144279 0.1981949 -0.0000000), wk = 0.0021645 k( 140) = ( 0.1094527 0.1895777 -0.0000000), wk = 0.0021645 k( 141) = ( 0.1044776 0.1809605 -0.0000000), wk = 0.0021645 k( 142) = ( 0.0995025 0.1723434 -0.0000000), wk = 0.0021645 k( 143) = ( 0.0945274 0.1637262 -0.0000000), wk = 0.0021645 k( 144) = ( 0.0895522 0.1551090 -0.0000000), wk = 0.0021645 k( 145) = ( 0.0845771 0.1464919 -0.0000000), wk = 0.0021645 k( 146) = ( 0.0796020 0.1378747 -0.0000000), wk = 0.0021645 k( 147) = ( 0.0746269 0.1292575 -0.0000000), wk = 0.0021645 k( 148) = ( 0.0696517 0.1206404 -0.0000000), wk = 0.0021645 k( 149) = ( 0.0646766 0.1120232 -0.0000000), wk = 0.0021645 k( 150) = ( 0.0597015 0.1034060 -0.0000000), wk = 0.0021645 k( 151) = ( 0.0547264 0.0947889 -0.0000000), wk = 0.0021645 k( 152) = ( 0.0497512 0.0861717 -0.0000000), wk = 0.0021645 k( 153) = ( 0.0447761 0.0775545 -0.0000000), wk = 0.0021645 k( 154) = ( 0.0398010 0.0689374 -0.0000000), wk = 0.0021645 k( 155) = ( 0.0348259 0.0603202 -0.0000000), wk = 0.0021645 k( 156) = ( 0.0298507 0.0517030 -0.0000000), wk = 0.0021645 k( 157) = ( 0.0248756 0.0430858 -0.0000000), wk = 0.0021645 k( 158) = ( 0.0199005 0.0344687 -0.0000000), wk = 0.0021645 k( 159) = ( 0.0149254 0.0258515 -0.0000000), wk = 0.0021645 k( 160) = ( 0.0099503 0.0172343 -0.0000000), wk = 0.0021645 k( 161) = ( 0.0049751 0.0086172 -0.0000000), wk = 0.0021645 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 164) = ( 0.0000000 0.0000000 0.0099695), wk = 0.0021645 k( 165) = ( 0.0000000 0.0000000 0.0199390), wk = 0.0021645 k( 166) = ( 0.0000000 0.0000000 0.0299085), wk = 0.0021645 k( 167) = ( 0.0000000 0.0000000 0.0398780), wk = 0.0021645 k( 168) = ( 0.0000000 0.0000000 0.0498475), wk = 0.0021645 k( 169) = ( 0.0000000 0.0000000 0.0598170), wk = 0.0021645 k( 170) = ( 0.0000000 0.0000000 0.0697865), wk = 0.0021645 k( 171) = ( 0.0000000 0.0000000 0.0797560), wk = 0.0021645 k( 172) = ( 0.0000000 0.0000000 0.0897254), wk = 0.0021645 k( 173) = ( 0.0000000 0.0000000 0.0996949), wk = 0.0021645 k( 174) = ( 0.0000000 0.0000000 0.1096644), wk = 0.0021645 k( 175) = ( 0.0000000 0.0000000 0.1196339), wk = 0.0021645 k( 176) = ( 0.0000000 0.0000000 0.1296034), wk = 0.0021645 k( 177) = ( 0.0000000 0.0000000 0.1395729), wk = 0.0021645 k( 178) = ( 0.0000000 0.0000000 0.1495424), wk = 0.0021645 k( 179) = ( 0.0000000 0.0000000 0.1595119), wk = 0.0021645 k( 180) = ( 0.0000000 0.0000000 0.1694814), wk = 0.0021645 k( 181) = ( 0.0000000 0.0000000 0.1794509), wk = 0.0021645 k( 182) = ( 0.0000000 0.0000000 0.1894204), wk = 0.0021645 k( 183) = ( 0.0000000 0.0000000 0.1993899), wk = 0.0021645 k( 184) = ( 0.0000000 0.0000000 0.2093594), wk = 0.0021645 k( 185) = ( 0.0000000 0.0000000 0.2193289), wk = 0.0021645 k( 186) = ( 0.0000000 0.0000000 0.2292984), wk = 0.0021645 k( 187) = ( 0.0000000 0.0000000 0.2392679), wk = 0.0021645 k( 188) = ( 0.0000000 0.0000000 0.2492374), wk = 0.0021645 k( 189) = ( 0.0000000 0.0000000 0.2592068), wk = 0.0021645 k( 190) = ( 0.0000000 0.0000000 0.2691763), wk = 0.0021645 k( 191) = ( 0.0000000 0.0000000 0.2791458), wk = 0.0021645 k( 192) = ( 0.0000000 0.0000000 0.2891153), wk = 0.0021645 k( 193) = ( 0.0000000 0.0000000 0.2990848), wk = 0.0021645 k( 194) = ( 0.0000000 0.0000000 0.3090543), wk = 0.0021645 k( 195) = ( 0.0000000 0.0000000 0.3190238), wk = 0.0021645 k( 196) = ( 0.0000000 0.0000000 0.3289933), wk = 0.0021645 k( 197) = ( 0.0000000 0.0000000 0.3389628), wk = 0.0021645 k( 198) = ( 0.0000000 0.0000000 0.3489323), wk = 0.0021645 k( 199) = ( 0.0000000 0.0000000 0.3589018), wk = 0.0021645 k( 200) = ( 0.0000000 0.0000000 0.3688713), wk = 0.0021645 k( 201) = ( 0.0000000 0.0000000 0.3788408), wk = 0.0021645 k( 202) = ( 0.0000000 0.0000000 0.3888103), wk = 0.0021645 k( 203) = ( 0.0000000 0.0000000 0.3987798), wk = 0.0021645 k( 204) = ( 0.0000000 0.0000000 0.4087493), wk = 0.0021645 k( 205) = ( 0.0000000 0.0000000 0.4187188), wk = 0.0021645 k( 206) = ( 0.0000000 0.0000000 0.4286882), wk = 0.0021645 k( 207) = ( 0.0000000 0.0000000 0.4386577), wk = 0.0021645 k( 208) = ( 0.0000000 0.0000000 0.4486272), wk = 0.0021645 k( 209) = ( 0.0000000 0.0000000 0.4486272), wk = 0.0021645 k( 210) = ( 0.0086207 0.0049772 0.4486272), wk = 0.0021645 k( 211) = ( 0.0172414 0.0099543 0.4486272), wk = 0.0021645 k( 212) = ( 0.0258621 0.0149315 0.4486272), wk = 0.0021645 k( 213) = ( 0.0344828 0.0199086 0.4486272), wk = 0.0021645 k( 214) = ( 0.0431035 0.0248858 0.4486272), wk = 0.0021645 k( 215) = ( 0.0517241 0.0298629 0.4486272), wk = 0.0021645 k( 216) = ( 0.0603448 0.0348401 0.4486272), wk = 0.0021645 k( 217) = ( 0.0689655 0.0398173 0.4486272), wk = 0.0021645 k( 218) = ( 0.0775862 0.0447944 0.4486272), wk = 0.0021645 k( 219) = ( 0.0862069 0.0497716 0.4486272), wk = 0.0021645 k( 220) = ( 0.0948276 0.0547487 0.4486272), wk = 0.0021645 k( 221) = ( 0.1034483 0.0597259 0.4486272), wk = 0.0021645 k( 222) = ( 0.1120690 0.0647030 0.4486272), wk = 0.0021645 k( 223) = ( 0.1206897 0.0696802 0.4486272), wk = 0.0021645 k( 224) = ( 0.1293103 0.0746574 0.4486272), wk = 0.0021645 k( 225) = ( 0.1379310 0.0796345 0.4486272), wk = 0.0021645 k( 226) = ( 0.1465517 0.0846117 0.4486272), wk = 0.0021645 k( 227) = ( 0.1551724 0.0895888 0.4486272), wk = 0.0021645 k( 228) = ( 0.1637931 0.0945660 0.4486272), wk = 0.0021645 k( 229) = ( 0.1724138 0.0995431 0.4486272), wk = 0.0021645 k( 230) = ( 0.1810345 0.1045203 0.4486272), wk = 0.0021645 k( 231) = ( 0.1896552 0.1094975 0.4486272), wk = 0.0021645 k( 232) = ( 0.1982759 0.1144746 0.4486272), wk = 0.0021645 k( 233) = ( 0.2068966 0.1194518 0.4486272), wk = 0.0021645 k( 234) = ( 0.2155172 0.1244289 0.4486272), wk = 0.0021645 k( 235) = ( 0.2241379 0.1294061 0.4486272), wk = 0.0021645 k( 236) = ( 0.2327586 0.1343833 0.4486272), wk = 0.0021645 k( 237) = ( 0.2413793 0.1393604 0.4486272), wk = 0.0021645 k( 238) = ( 0.2500000 0.1443376 0.4486272), wk = 0.0021645 k( 239) = ( 0.2586207 0.1493147 0.4486272), wk = 0.0021645 k( 240) = ( 0.2672414 0.1542919 0.4486272), wk = 0.0021645 k( 241) = ( 0.2758621 0.1592690 0.4486272), wk = 0.0021645 k( 242) = ( 0.2844828 0.1642462 0.4486272), wk = 0.0021645 k( 243) = ( 0.2931034 0.1692234 0.4486272), wk = 0.0021645 k( 244) = ( 0.3017241 0.1742005 0.4486272), wk = 0.0021645 k( 245) = ( 0.3103448 0.1791777 0.4486272), wk = 0.0021645 k( 246) = ( 0.3189655 0.1841548 0.4486272), wk = 0.0021645 k( 247) = ( 0.3275862 0.1891320 0.4486272), wk = 0.0021645 k( 248) = ( 0.3362069 0.1941091 0.4486272), wk = 0.0021645 k( 249) = ( 0.3448276 0.1990863 0.4486272), wk = 0.0021645 k( 250) = ( 0.3534483 0.2040635 0.4486272), wk = 0.0021645 k( 251) = ( 0.3620690 0.2090406 0.4486272), wk = 0.0021645 k( 252) = ( 0.3706897 0.2140178 0.4486272), wk = 0.0021645 k( 253) = ( 0.3793103 0.2189949 0.4486272), wk = 0.0021645 k( 254) = ( 0.3879310 0.2239721 0.4486272), wk = 0.0021645 k( 255) = ( 0.3965517 0.2289492 0.4486272), wk = 0.0021645 k( 256) = ( 0.4051724 0.2339264 0.4486272), wk = 0.0021645 k( 257) = ( 0.4137931 0.2389036 0.4486272), wk = 0.0021645 k( 258) = ( 0.4224138 0.2438807 0.4486272), wk = 0.0021645 k( 259) = ( 0.4310345 0.2488579 0.4486272), wk = 0.0021645 k( 260) = ( 0.4396552 0.2538350 0.4486272), wk = 0.0021645 k( 261) = ( 0.4482759 0.2588122 0.4486272), wk = 0.0021645 k( 262) = ( 0.4568966 0.2637893 0.4486272), wk = 0.0021645 k( 263) = ( 0.4655172 0.2687665 0.4486272), wk = 0.0021645 k( 264) = ( 0.4741379 0.2737437 0.4486272), wk = 0.0021645 k( 265) = ( 0.4827586 0.2787208 0.4486272), wk = 0.0021645 k( 266) = ( 0.4913793 0.2836980 0.4486272), wk = 0.0021645 k( 267) = ( 0.5000000 0.2886751 0.4486272), wk = 0.0021645 k( 268) = ( 0.5000000 0.2886751 0.4486272), wk = 0.0021645 k( 269) = ( 0.4950980 0.2971656 0.4486272), wk = 0.0021645 k( 270) = ( 0.4901961 0.3056560 0.4486272), wk = 0.0021645 k( 271) = ( 0.4852941 0.3141465 0.4486272), wk = 0.0021645 k( 272) = ( 0.4803922 0.3226369 0.4486272), wk = 0.0021645 k( 273) = ( 0.4754902 0.3311274 0.4486272), wk = 0.0021645 k( 274) = ( 0.4705882 0.3396178 0.4486272), wk = 0.0021645 k( 275) = ( 0.4656863 0.3481082 0.4486272), wk = 0.0021645 k( 276) = ( 0.4607843 0.3565987 0.4486272), wk = 0.0021645 k( 277) = ( 0.4558823 0.3650891 0.4486272), wk = 0.0021645 k( 278) = ( 0.4509804 0.3735796 0.4486272), wk = 0.0021645 k( 279) = ( 0.4460784 0.3820700 0.4486272), wk = 0.0021645 k( 280) = ( 0.4411765 0.3905605 0.4486272), wk = 0.0021645 k( 281) = ( 0.4362745 0.3990509 0.4486272), wk = 0.0021645 k( 282) = ( 0.4313726 0.4075414 0.4486272), wk = 0.0021645 k( 283) = ( 0.4264706 0.4160318 0.4486272), wk = 0.0021645 k( 284) = ( 0.4215686 0.4245223 0.4486272), wk = 0.0021645 k( 285) = ( 0.4166667 0.4330127 0.4486272), wk = 0.0021645 k( 286) = ( 0.4117647 0.4415032 0.4486272), wk = 0.0021645 k( 287) = ( 0.4068627 0.4499936 0.4486272), wk = 0.0021645 k( 288) = ( 0.4019608 0.4584840 0.4486272), wk = 0.0021645 k( 289) = ( 0.3970588 0.4669745 0.4486272), wk = 0.0021645 k( 290) = ( 0.3921569 0.4754649 0.4486272), wk = 0.0021645 k( 291) = ( 0.3872549 0.4839554 0.4486272), wk = 0.0021645 k( 292) = ( 0.3823529 0.4924458 0.4486272), wk = 0.0021645 k( 293) = ( 0.3774510 0.5009363 0.4486272), wk = 0.0021645 k( 294) = ( 0.3725490 0.5094267 0.4486272), wk = 0.0021645 k( 295) = ( 0.3676471 0.5179172 0.4486272), wk = 0.0021645 k( 296) = ( 0.3627451 0.5264076 0.4486272), wk = 0.0021645 k( 297) = ( 0.3578431 0.5348981 0.4486272), wk = 0.0021645 k( 298) = ( 0.3529412 0.5433885 0.4486272), wk = 0.0021645 k( 299) = ( 0.3480392 0.5518789 0.4486272), wk = 0.0021645 k( 300) = ( 0.3431373 0.5603694 0.4486272), wk = 0.0021645 k( 301) = ( 0.3382353 0.5688598 0.4486272), wk = 0.0021645 k( 302) = ( 0.3333333 0.5773503 0.4486272), wk = 0.0021645 k( 303) = ( 0.3333333 0.5773503 0.4486272), wk = 0.0021645 k( 304) = ( 0.3283582 0.5687331 0.4486272), wk = 0.0021645 k( 305) = ( 0.3233831 0.5601159 0.4486272), wk = 0.0021645 k( 306) = ( 0.3184080 0.5514988 0.4486272), wk = 0.0021645 k( 307) = ( 0.3134328 0.5428816 0.4486272), wk = 0.0021645 k( 308) = ( 0.3084577 0.5342644 0.4486272), wk = 0.0021645 k( 309) = ( 0.3034826 0.5256473 0.4486272), wk = 0.0021645 k( 310) = ( 0.2985075 0.5170301 0.4486272), wk = 0.0021645 k( 311) = ( 0.2935323 0.5084129 0.4486272), wk = 0.0021645 k( 312) = ( 0.2885572 0.4997957 0.4486272), wk = 0.0021645 k( 313) = ( 0.2835821 0.4911786 0.4486272), wk = 0.0021645 k( 314) = ( 0.2786070 0.4825614 0.4486272), wk = 0.0021645 k( 315) = ( 0.2736318 0.4739442 0.4486272), wk = 0.0021645 k( 316) = ( 0.2686567 0.4653271 0.4486272), wk = 0.0021645 k( 317) = ( 0.2636816 0.4567099 0.4486272), wk = 0.0021645 k( 318) = ( 0.2587065 0.4480928 0.4486272), wk = 0.0021645 k( 319) = ( 0.2537313 0.4394756 0.4486272), wk = 0.0021645 k( 320) = ( 0.2487562 0.4308584 0.4486272), wk = 0.0021645 k( 321) = ( 0.2437811 0.4222412 0.4486272), wk = 0.0021645 k( 322) = ( 0.2388060 0.4136241 0.4486272), wk = 0.0021645 k( 323) = ( 0.2338309 0.4050069 0.4486272), wk = 0.0021645 k( 324) = ( 0.2288557 0.3963897 0.4486272), wk = 0.0021645 k( 325) = ( 0.2238806 0.3877726 0.4486272), wk = 0.0021645 k( 326) = ( 0.2189055 0.3791554 0.4486272), wk = 0.0021645 k( 327) = ( 0.2139303 0.3705382 0.4486272), wk = 0.0021645 k( 328) = ( 0.2089552 0.3619211 0.4486272), wk = 0.0021645 k( 329) = ( 0.2039801 0.3533039 0.4486272), wk = 0.0021645 k( 330) = ( 0.1990050 0.3446867 0.4486272), wk = 0.0021645 k( 331) = ( 0.1940299 0.3360696 0.4486272), wk = 0.0021645 k( 332) = ( 0.1890547 0.3274524 0.4486272), wk = 0.0021645 k( 333) = ( 0.1840796 0.3188352 0.4486272), wk = 0.0021645 k( 334) = ( 0.1791045 0.3102181 0.4486272), wk = 0.0021645 k( 335) = ( 0.1741293 0.3016009 0.4486272), wk = 0.0021645 k( 336) = ( 0.1691542 0.2929837 0.4486272), wk = 0.0021645 k( 337) = ( 0.1641791 0.2843665 0.4486272), wk = 0.0021645 k( 338) = ( 0.1592040 0.2757494 0.4486272), wk = 0.0021645 k( 339) = ( 0.1542289 0.2671322 0.4486272), wk = 0.0021645 k( 340) = ( 0.1492537 0.2585150 0.4486272), wk = 0.0021645 k( 341) = ( 0.1442786 0.2498979 0.4486272), wk = 0.0021645 k( 342) = ( 0.1393035 0.2412807 0.4486272), wk = 0.0021645 k( 343) = ( 0.1343284 0.2326635 0.4486272), wk = 0.0021645 k( 344) = ( 0.1293532 0.2240464 0.4486272), wk = 0.0021645 k( 345) = ( 0.1243781 0.2154292 0.4486272), wk = 0.0021645 k( 346) = ( 0.1194030 0.2068120 0.4486272), wk = 0.0021645 k( 347) = ( 0.1144279 0.1981949 0.4486272), wk = 0.0021645 k( 348) = ( 0.1094527 0.1895777 0.4486272), wk = 0.0021645 k( 349) = ( 0.1044776 0.1809605 0.4486272), wk = 0.0021645 k( 350) = ( 0.0995025 0.1723434 0.4486272), wk = 0.0021645 k( 351) = ( 0.0945274 0.1637262 0.4486272), wk = 0.0021645 k( 352) = ( 0.0895522 0.1551090 0.4486272), wk = 0.0021645 k( 353) = ( 0.0845771 0.1464919 0.4486272), wk = 0.0021645 k( 354) = ( 0.0796020 0.1378747 0.4486272), wk = 0.0021645 k( 355) = ( 0.0746269 0.1292575 0.4486272), wk = 0.0021645 k( 356) = ( 0.0696517 0.1206404 0.4486272), wk = 0.0021645 k( 357) = ( 0.0646766 0.1120232 0.4486272), wk = 0.0021645 k( 358) = ( 0.0597015 0.1034060 0.4486272), wk = 0.0021645 k( 359) = ( 0.0547264 0.0947889 0.4486272), wk = 0.0021645 k( 360) = ( 0.0497512 0.0861717 0.4486272), wk = 0.0021645 k( 361) = ( 0.0447761 0.0775545 0.4486272), wk = 0.0021645 k( 362) = ( 0.0398010 0.0689374 0.4486272), wk = 0.0021645 k( 363) = ( 0.0348259 0.0603202 0.4486272), wk = 0.0021645 k( 364) = ( 0.0298507 0.0517030 0.4486272), wk = 0.0021645 k( 365) = ( 0.0248756 0.0430858 0.4486272), wk = 0.0021645 k( 366) = ( 0.0199005 0.0344687 0.4486272), wk = 0.0021645 k( 367) = ( 0.0149254 0.0258515 0.4486272), wk = 0.0021645 k( 368) = ( 0.0099503 0.0172343 0.4486272), wk = 0.0021645 k( 369) = ( 0.0049751 0.0086172 0.4486272), wk = 0.0021645 k( 370) = ( 0.0000000 0.0000000 0.4486272), wk = 0.0021645 k( 371) = ( 0.5000000 0.2886751 0.4486272), wk = 0.0021645 k( 372) = ( 0.5000000 0.2886751 0.4386577), wk = 0.0021645 k( 373) = ( 0.5000000 0.2886751 0.4286882), wk = 0.0021645 k( 374) = ( 0.5000000 0.2886751 0.4187188), wk = 0.0021645 k( 375) = ( 0.5000000 0.2886751 0.4087493), wk = 0.0021645 k( 376) = ( 0.5000000 0.2886751 0.3987798), wk = 0.0021645 k( 377) = ( 0.5000000 0.2886751 0.3888103), wk = 0.0021645 k( 378) = ( 0.5000000 0.2886751 0.3788408), wk = 0.0021645 k( 379) = ( 0.5000000 0.2886751 0.3688713), wk = 0.0021645 k( 380) = ( 0.5000000 0.2886751 0.3589018), wk = 0.0021645 k( 381) = ( 0.5000000 0.2886751 0.3489323), wk = 0.0021645 k( 382) = ( 0.5000000 0.2886751 0.3389628), wk = 0.0021645 k( 383) = ( 0.5000000 0.2886751 0.3289933), wk = 0.0021645 k( 384) = ( 0.5000000 0.2886751 0.3190238), wk = 0.0021645 k( 385) = ( 0.5000000 0.2886751 0.3090543), wk = 0.0021645 k( 386) = ( 0.5000000 0.2886751 0.2990848), wk = 0.0021645 k( 387) = ( 0.5000000 0.2886751 0.2891153), wk = 0.0021645 k( 388) = ( 0.5000000 0.2886751 0.2791458), wk = 0.0021645 k( 389) = ( 0.5000000 0.2886751 0.2691763), wk = 0.0021645 k( 390) = ( 0.5000000 0.2886751 0.2592068), wk = 0.0021645 k( 391) = ( 0.5000000 0.2886751 0.2492374), wk = 0.0021645 k( 392) = ( 0.5000000 0.2886751 0.2392679), wk = 0.0021645 k( 393) = ( 0.5000000 0.2886751 0.2292984), wk = 0.0021645 k( 394) = ( 0.5000000 0.2886751 0.2193289), wk = 0.0021645 k( 395) = ( 0.5000000 0.2886751 0.2093594), wk = 0.0021645 k( 396) = ( 0.5000000 0.2886751 0.1993899), wk = 0.0021645 k( 397) = ( 0.5000000 0.2886751 0.1894204), wk = 0.0021645 k( 398) = ( 0.5000000 0.2886751 0.1794509), wk = 0.0021645 k( 399) = ( 0.5000000 0.2886751 0.1694814), wk = 0.0021645 k( 400) = ( 0.5000000 0.2886751 0.1595119), wk = 0.0021645 k( 401) = ( 0.5000000 0.2886751 0.1495424), wk = 0.0021645 k( 402) = ( 0.5000000 0.2886751 0.1395729), wk = 0.0021645 k( 403) = ( 0.5000000 0.2886751 0.1296034), wk = 0.0021645 k( 404) = ( 0.5000000 0.2886751 0.1196339), wk = 0.0021645 k( 405) = ( 0.5000000 0.2886751 0.1096644), wk = 0.0021645 k( 406) = ( 0.5000000 0.2886751 0.0996949), wk = 0.0021645 k( 407) = ( 0.5000000 0.2886751 0.0897254), wk = 0.0021645 k( 408) = ( 0.5000000 0.2886751 0.0797560), wk = 0.0021645 k( 409) = ( 0.5000000 0.2886751 0.0697865), wk = 0.0021645 k( 410) = ( 0.5000000 0.2886751 0.0598170), wk = 0.0021645 k( 411) = ( 0.5000000 0.2886751 0.0498475), wk = 0.0021645 k( 412) = ( 0.5000000 0.2886751 0.0398780), wk = 0.0021645 k( 413) = ( 0.5000000 0.2886751 0.0299085), wk = 0.0021645 k( 414) = ( 0.5000000 0.2886751 0.0199390), wk = 0.0021645 k( 415) = ( 0.5000000 0.2886751 0.0099695), wk = 0.0021645 k( 416) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0021645 k( 417) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0021645 k( 418) = ( 0.3333333 0.5773503 0.0099695), wk = 0.0021645 k( 419) = ( 0.3333333 0.5773503 0.0199390), wk = 0.0021645 k( 420) = ( 0.3333333 0.5773503 0.0299085), wk = 0.0021645 k( 421) = ( 0.3333333 0.5773503 0.0398780), wk = 0.0021645 k( 422) = ( 0.3333333 0.5773503 0.0498475), wk = 0.0021645 k( 423) = ( 0.3333333 0.5773503 0.0598170), wk = 0.0021645 k( 424) = ( 0.3333333 0.5773503 0.0697865), wk = 0.0021645 k( 425) = ( 0.3333333 0.5773503 0.0797560), wk = 0.0021645 k( 426) = ( 0.3333333 0.5773503 0.0897254), wk = 0.0021645 k( 427) = ( 0.3333333 0.5773503 0.0996949), wk = 0.0021645 k( 428) = ( 0.3333333 0.5773503 0.1096644), wk = 0.0021645 k( 429) = ( 0.3333333 0.5773503 0.1196339), wk = 0.0021645 k( 430) = ( 0.3333333 0.5773503 0.1296034), wk = 0.0021645 k( 431) = ( 0.3333333 0.5773503 0.1395729), wk = 0.0021645 k( 432) = ( 0.3333333 0.5773503 0.1495424), wk = 0.0021645 k( 433) = ( 0.3333333 0.5773503 0.1595119), wk = 0.0021645 k( 434) = ( 0.3333333 0.5773503 0.1694814), wk = 0.0021645 k( 435) = ( 0.3333333 0.5773503 0.1794509), wk = 0.0021645 k( 436) = ( 0.3333333 0.5773503 0.1894204), wk = 0.0021645 k( 437) = ( 0.3333333 0.5773503 0.1993899), wk = 0.0021645 k( 438) = ( 0.3333333 0.5773503 0.2093594), wk = 0.0021645 k( 439) = ( 0.3333333 0.5773503 0.2193289), wk = 0.0021645 k( 440) = ( 0.3333333 0.5773503 0.2292984), wk = 0.0021645 k( 441) = ( 0.3333333 0.5773503 0.2392679), wk = 0.0021645 k( 442) = ( 0.3333333 0.5773503 0.2492374), wk = 0.0021645 k( 443) = ( 0.3333333 0.5773503 0.2592068), wk = 0.0021645 k( 444) = ( 0.3333333 0.5773503 0.2691763), wk = 0.0021645 k( 445) = ( 0.3333333 0.5773503 0.2791458), wk = 0.0021645 k( 446) = ( 0.3333333 0.5773503 0.2891153), wk = 0.0021645 k( 447) = ( 0.3333333 0.5773503 0.2990848), wk = 0.0021645 k( 448) = ( 0.3333333 0.5773503 0.3090543), wk = 0.0021645 k( 449) = ( 0.3333333 0.5773503 0.3190238), wk = 0.0021645 k( 450) = ( 0.3333333 0.5773503 0.3289933), wk = 0.0021645 k( 451) = ( 0.3333333 0.5773503 0.3389628), wk = 0.0021645 k( 452) = ( 0.3333333 0.5773503 0.3489323), wk = 0.0021645 k( 453) = ( 0.3333333 0.5773503 0.3589018), wk = 0.0021645 k( 454) = ( 0.3333333 0.5773503 0.3688713), wk = 0.0021645 k( 455) = ( 0.3333333 0.5773503 0.3788408), wk = 0.0021645 k( 456) = ( 0.3333333 0.5773503 0.3888103), wk = 0.0021645 k( 457) = ( 0.3333333 0.5773503 0.3987798), wk = 0.0021645 k( 458) = ( 0.3333333 0.5773503 0.4087493), wk = 0.0021645 k( 459) = ( 0.3333333 0.5773503 0.4187188), wk = 0.0021645 k( 460) = ( 0.3333333 0.5773503 0.4286882), wk = 0.0021645 k( 461) = ( 0.3333333 0.5773503 0.4386577), wk = 0.0021645 k( 462) = ( 0.3333333 0.5773503 0.4486272), wk = 0.0021645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 2) = ( 0.0086207 -0.0000000 -0.0000000), wk = 0.0021645 k( 3) = ( 0.0172414 -0.0000000 -0.0000000), wk = 0.0021645 k( 4) = ( 0.0258621 -0.0000000 0.0000000), wk = 0.0021645 k( 5) = ( 0.0344828 -0.0000000 -0.0000000), wk = 0.0021645 k( 6) = ( 0.0431035 -0.0000000 0.0000000), wk = 0.0021645 k( 7) = ( 0.0517241 -0.0000000 0.0000000), wk = 0.0021645 k( 8) = ( 0.0603448 -0.0000000 -0.0000000), wk = 0.0021645 k( 9) = ( 0.0689655 -0.0000000 -0.0000000), wk = 0.0021645 k( 10) = ( 0.0775862 -0.0000000 0.0000000), wk = 0.0021645 k( 11) = ( 0.0862069 -0.0000000 0.0000000), wk = 0.0021645 k( 12) = ( 0.0948276 -0.0000000 0.0000000), wk = 0.0021645 k( 13) = ( 0.1034483 -0.0000000 0.0000000), wk = 0.0021645 k( 14) = ( 0.1120690 -0.0000000 -0.0000000), wk = 0.0021645 k( 15) = ( 0.1206897 -0.0000000 -0.0000000), wk = 0.0021645 k( 16) = ( 0.1293103 -0.0000000 0.0000000), wk = 0.0021645 k( 17) = ( 0.1379310 -0.0000000 0.0000000), wk = 0.0021645 k( 18) = ( 0.1465517 -0.0000000 0.0000000), wk = 0.0021645 k( 19) = ( 0.1551724 -0.0000000 0.0000000), wk = 0.0021645 k( 20) = ( 0.1637931 -0.0000000 0.0000000), wk = 0.0021645 k( 21) = ( 0.1724138 -0.0000000 -0.0000000), wk = 0.0021645 k( 22) = ( 0.1810345 -0.0000000 -0.0000000), wk = 0.0021645 k( 23) = ( 0.1896552 -0.0000000 -0.0000000), wk = 0.0021645 k( 24) = ( 0.1982759 -0.0000000 -0.0000000), wk = 0.0021645 k( 25) = ( 0.2068966 -0.0000000 0.0000000), wk = 0.0021645 k( 26) = ( 0.2155172 -0.0000000 0.0000000), wk = 0.0021645 k( 27) = ( 0.2241379 -0.0000000 0.0000000), wk = 0.0021645 k( 28) = ( 0.2327586 -0.0000000 0.0000000), wk = 0.0021645 k( 29) = ( 0.2413793 0.0000000 0.0000000), wk = 0.0021645 k( 30) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0021645 k( 31) = ( 0.2586207 -0.0000000 -0.0000000), wk = 0.0021645 k( 32) = ( 0.2672414 -0.0000000 -0.0000000), wk = 0.0021645 k( 33) = ( 0.2758621 -0.0000000 -0.0000000), wk = 0.0021645 k( 34) = ( 0.2844828 -0.0000000 -0.0000000), wk = 0.0021645 k( 35) = ( 0.2931034 -0.0000000 -0.0000000), wk = 0.0021645 k( 36) = ( 0.3017241 -0.0000000 -0.0000000), wk = 0.0021645 k( 37) = ( 0.3103448 -0.0000000 -0.0000000), wk = 0.0021645 k( 38) = ( 0.3189655 -0.0000000 -0.0000000), wk = 0.0021645 k( 39) = ( 0.3275862 -0.0000000 -0.0000000), wk = 0.0021645 k( 40) = ( 0.3362069 -0.0000000 0.0000000), wk = 0.0021645 k( 41) = ( 0.3448276 -0.0000000 0.0000000), wk = 0.0021645 k( 42) = ( 0.3534483 -0.0000000 0.0000000), wk = 0.0021645 k( 43) = ( 0.3620690 -0.0000000 0.0000000), wk = 0.0021645 k( 44) = ( 0.3706897 -0.0000000 0.0000000), wk = 0.0021645 k( 45) = ( 0.3793103 -0.0000000 -0.0000000), wk = 0.0021645 k( 46) = ( 0.3879310 -0.0000000 -0.0000000), wk = 0.0021645 k( 47) = ( 0.3965517 -0.0000000 -0.0000000), wk = 0.0021645 k( 48) = ( 0.4051724 -0.0000000 -0.0000000), wk = 0.0021645 k( 49) = ( 0.4137931 -0.0000000 0.0000000), wk = 0.0021645 k( 50) = ( 0.4224138 -0.0000000 0.0000000), wk = 0.0021645 k( 51) = ( 0.4310345 -0.0000000 0.0000000), wk = 0.0021645 k( 52) = ( 0.4396552 0.0000000 0.0000000), wk = 0.0021645 k( 53) = ( 0.4482759 -0.0000000 0.0000000), wk = 0.0021645 k( 54) = ( 0.4568966 -0.0000000 0.0000000), wk = 0.0021645 k( 55) = ( 0.4655172 -0.0000000 0.0000000), wk = 0.0021645 k( 56) = ( 0.4741379 0.0000000 0.0000000), wk = 0.0021645 k( 57) = ( 0.4827586 0.0000000 0.0000000), wk = 0.0021645 k( 58) = ( 0.4913793 -0.0000000 0.0000000), wk = 0.0021645 k( 59) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0021645 k( 60) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0021645 k( 61) = ( 0.4950980 0.0098039 0.0000000), wk = 0.0021645 k( 62) = ( 0.4901961 0.0196078 0.0000000), wk = 0.0021645 k( 63) = ( 0.4852941 0.0294118 -0.0000000), wk = 0.0021645 k( 64) = ( 0.4803922 0.0392157 -0.0000000), wk = 0.0021645 k( 65) = ( 0.4754902 0.0490196 0.0000000), wk = 0.0021645 k( 66) = ( 0.4705882 0.0588235 0.0000000), wk = 0.0021645 k( 67) = ( 0.4656863 0.0686274 0.0000000), wk = 0.0021645 k( 68) = ( 0.4607843 0.0784314 0.0000000), wk = 0.0021645 k( 69) = ( 0.4558823 0.0882353 0.0000000), wk = 0.0021645 k( 70) = ( 0.4509804 0.0980392 -0.0000000), wk = 0.0021645 k( 71) = ( 0.4460784 0.1078431 0.0000000), wk = 0.0021645 k( 72) = ( 0.4411765 0.1176471 0.0000000), wk = 0.0021645 k( 73) = ( 0.4362745 0.1274510 -0.0000000), wk = 0.0021645 k( 74) = ( 0.4313726 0.1372549 0.0000000), wk = 0.0021645 k( 75) = ( 0.4264706 0.1470588 0.0000000), wk = 0.0021645 k( 76) = ( 0.4215686 0.1568627 -0.0000000), wk = 0.0021645 k( 77) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0021645 k( 78) = ( 0.4117647 0.1764706 0.0000000), wk = 0.0021645 k( 79) = ( 0.4068627 0.1862745 0.0000000), wk = 0.0021645 k( 80) = ( 0.4019608 0.1960784 0.0000000), wk = 0.0021645 k( 81) = ( 0.3970588 0.2058823 -0.0000000), wk = 0.0021645 k( 82) = ( 0.3921569 0.2156863 -0.0000000), wk = 0.0021645 k( 83) = ( 0.3872549 0.2254902 0.0000000), wk = 0.0021645 k( 84) = ( 0.3823529 0.2352941 -0.0000000), wk = 0.0021645 k( 85) = ( 0.3774510 0.2450980 0.0000000), wk = 0.0021645 k( 86) = ( 0.3725490 0.2549020 -0.0000000), wk = 0.0021645 k( 87) = ( 0.3676471 0.2647059 -0.0000000), wk = 0.0021645 k( 88) = ( 0.3627451 0.2745098 -0.0000000), wk = 0.0021645 k( 89) = ( 0.3578431 0.2843137 -0.0000000), wk = 0.0021645 k( 90) = ( 0.3529412 0.2941176 -0.0000000), wk = 0.0021645 k( 91) = ( 0.3480392 0.3039216 -0.0000000), wk = 0.0021645 k( 92) = ( 0.3431373 0.3137255 -0.0000000), wk = 0.0021645 k( 93) = ( 0.3382353 0.3235294 -0.0000000), wk = 0.0021645 k( 94) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0021645 k( 95) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0021645 k( 96) = ( 0.3283582 0.3283582 0.0000000), wk = 0.0021645 k( 97) = ( 0.3233831 0.3233831 -0.0000000), wk = 0.0021645 k( 98) = ( 0.3184080 0.3184080 0.0000000), wk = 0.0021645 k( 99) = ( 0.3134328 0.3134328 -0.0000000), wk = 0.0021645 k( 100) = ( 0.3084577 0.3084577 0.0000000), wk = 0.0021645 k( 101) = ( 0.3034826 0.3034826 -0.0000000), wk = 0.0021645 k( 102) = ( 0.2985075 0.2985075 -0.0000000), wk = 0.0021645 k( 103) = ( 0.2935323 0.2935323 -0.0000000), wk = 0.0021645 k( 104) = ( 0.2885572 0.2885572 -0.0000000), wk = 0.0021645 k( 105) = ( 0.2835821 0.2835821 -0.0000000), wk = 0.0021645 k( 106) = ( 0.2786070 0.2786070 -0.0000000), wk = 0.0021645 k( 107) = ( 0.2736318 0.2736318 0.0000000), wk = 0.0021645 k( 108) = ( 0.2686567 0.2686567 -0.0000000), wk = 0.0021645 k( 109) = ( 0.2636816 0.2636816 -0.0000000), wk = 0.0021645 k( 110) = ( 0.2587065 0.2587065 0.0000000), wk = 0.0021645 k( 111) = ( 0.2537313 0.2537313 0.0000000), wk = 0.0021645 k( 112) = ( 0.2487562 0.2487562 -0.0000000), wk = 0.0021645 k( 113) = ( 0.2437811 0.2437811 -0.0000000), wk = 0.0021645 k( 114) = ( 0.2388060 0.2388060 -0.0000000), wk = 0.0021645 k( 115) = ( 0.2338309 0.2338308 -0.0000000), wk = 0.0021645 k( 116) = ( 0.2288557 0.2288557 -0.0000000), wk = 0.0021645 k( 117) = ( 0.2238806 0.2238806 0.0000000), wk = 0.0021645 k( 118) = ( 0.2189055 0.2189055 0.0000000), wk = 0.0021645 k( 119) = ( 0.2139303 0.2139303 -0.0000000), wk = 0.0021645 k( 120) = ( 0.2089552 0.2089552 -0.0000000), wk = 0.0021645 k( 121) = ( 0.2039801 0.2039801 -0.0000000), wk = 0.0021645 k( 122) = ( 0.1990050 0.1990050 -0.0000000), wk = 0.0021645 k( 123) = ( 0.1940299 0.1940299 0.0000000), wk = 0.0021645 k( 124) = ( 0.1890547 0.1890547 0.0000000), wk = 0.0021645 k( 125) = ( 0.1840796 0.1840796 0.0000000), wk = 0.0021645 k( 126) = ( 0.1791045 0.1791045 -0.0000000), wk = 0.0021645 k( 127) = ( 0.1741293 0.1741293 0.0000000), wk = 0.0021645 k( 128) = ( 0.1691542 0.1691542 0.0000000), wk = 0.0021645 k( 129) = ( 0.1641791 0.1641791 -0.0000000), wk = 0.0021645 k( 130) = ( 0.1592040 0.1592040 0.0000000), wk = 0.0021645 k( 131) = ( 0.1542289 0.1542289 0.0000000), wk = 0.0021645 k( 132) = ( 0.1492537 0.1492537 -0.0000000), wk = 0.0021645 k( 133) = ( 0.1442786 0.1442786 -0.0000000), wk = 0.0021645 k( 134) = ( 0.1393035 0.1393035 0.0000000), wk = 0.0021645 k( 135) = ( 0.1343284 0.1343284 -0.0000000), wk = 0.0021645 k( 136) = ( 0.1293532 0.1293532 -0.0000000), wk = 0.0021645 k( 137) = ( 0.1243781 0.1243781 -0.0000000), wk = 0.0021645 k( 138) = ( 0.1194030 0.1194030 0.0000000), wk = 0.0021645 k( 139) = ( 0.1144279 0.1144279 -0.0000000), wk = 0.0021645 k( 140) = ( 0.1094527 0.1094527 0.0000000), wk = 0.0021645 k( 141) = ( 0.1044776 0.1044776 -0.0000000), wk = 0.0021645 k( 142) = ( 0.0995025 0.0995025 -0.0000000), wk = 0.0021645 k( 143) = ( 0.0945274 0.0945274 0.0000000), wk = 0.0021645 k( 144) = ( 0.0895522 0.0895522 -0.0000000), wk = 0.0021645 k( 145) = ( 0.0845771 0.0845771 -0.0000000), wk = 0.0021645 k( 146) = ( 0.0796020 0.0796020 0.0000000), wk = 0.0021645 k( 147) = ( 0.0746269 0.0746269 0.0000000), wk = 0.0021645 k( 148) = ( 0.0696517 0.0696517 0.0000000), wk = 0.0021645 k( 149) = ( 0.0646766 0.0646766 -0.0000000), wk = 0.0021645 k( 150) = ( 0.0597015 0.0597015 -0.0000000), wk = 0.0021645 k( 151) = ( 0.0547264 0.0547264 0.0000000), wk = 0.0021645 k( 152) = ( 0.0497512 0.0497512 0.0000000), wk = 0.0021645 k( 153) = ( 0.0447761 0.0447761 -0.0000000), wk = 0.0021645 k( 154) = ( 0.0398010 0.0398010 -0.0000000), wk = 0.0021645 k( 155) = ( 0.0348259 0.0348259 0.0000000), wk = 0.0021645 k( 156) = ( 0.0298507 0.0298507 0.0000000), wk = 0.0021645 k( 157) = ( 0.0248756 0.0248756 0.0000000), wk = 0.0021645 k( 158) = ( 0.0199005 0.0199005 -0.0000000), wk = 0.0021645 k( 159) = ( 0.0149254 0.0149254 -0.0000000), wk = 0.0021645 k( 160) = ( 0.0099503 0.0099502 -0.0000000), wk = 0.0021645 k( 161) = ( 0.0049751 0.0049751 -0.0000000), wk = 0.0021645 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021645 k( 164) = ( 0.0000000 0.0000000 0.0111111), wk = 0.0021645 k( 165) = ( 0.0000000 0.0000000 0.0222222), wk = 0.0021645 k( 166) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0021645 k( 167) = ( 0.0000000 0.0000000 0.0444444), wk = 0.0021645 k( 168) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0021645 k( 169) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0021645 k( 170) = ( 0.0000000 0.0000000 0.0777778), wk = 0.0021645 k( 171) = ( 0.0000000 0.0000000 0.0888889), wk = 0.0021645 k( 172) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0021645 k( 173) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0021645 k( 174) = ( 0.0000000 0.0000000 0.1222222), wk = 0.0021645 k( 175) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0021645 k( 176) = ( 0.0000000 0.0000000 0.1444444), wk = 0.0021645 k( 177) = ( 0.0000000 0.0000000 0.1555556), wk = 0.0021645 k( 178) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0021645 k( 179) = ( 0.0000000 0.0000000 0.1777778), wk = 0.0021645 k( 180) = ( 0.0000000 0.0000000 0.1888889), wk = 0.0021645 k( 181) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0021645 k( 182) = ( 0.0000000 0.0000000 0.2111111), wk = 0.0021645 k( 183) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0021645 k( 184) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0021645 k( 185) = ( 0.0000000 0.0000000 0.2444444), wk = 0.0021645 k( 186) = ( 0.0000000 0.0000000 0.2555556), wk = 0.0021645 k( 187) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0021645 k( 188) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0021645 k( 189) = ( 0.0000000 0.0000000 0.2888889), wk = 0.0021645 k( 190) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0021645 k( 191) = ( 0.0000000 0.0000000 0.3111111), wk = 0.0021645 k( 192) = ( 0.0000000 0.0000000 0.3222222), wk = 0.0021645 k( 193) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0021645 k( 194) = ( 0.0000000 0.0000000 0.3444444), wk = 0.0021645 k( 195) = ( 0.0000000 0.0000000 0.3555556), wk = 0.0021645 k( 196) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0021645 k( 197) = ( 0.0000000 0.0000000 0.3777778), wk = 0.0021645 k( 198) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0021645 k( 199) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0021645 k( 200) = ( 0.0000000 0.0000000 0.4111111), wk = 0.0021645 k( 201) = ( 0.0000000 0.0000000 0.4222222), wk = 0.0021645 k( 202) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0021645 k( 203) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0021645 k( 204) = ( 0.0000000 0.0000000 0.4555556), wk = 0.0021645 k( 205) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0021645 k( 206) = ( 0.0000000 0.0000000 0.4777778), wk = 0.0021645 k( 207) = ( 0.0000000 0.0000000 0.4888889), wk = 0.0021645 k( 208) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0021645 k( 209) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0021645 k( 210) = ( 0.0086207 -0.0000000 0.5000000), wk = 0.0021645 k( 211) = ( 0.0172414 -0.0000000 0.5000000), wk = 0.0021645 k( 212) = ( 0.0258621 -0.0000000 0.5000000), wk = 0.0021645 k( 213) = ( 0.0344828 -0.0000000 0.5000000), wk = 0.0021645 k( 214) = ( 0.0431035 -0.0000000 0.5000000), wk = 0.0021645 k( 215) = ( 0.0517241 -0.0000000 0.5000000), wk = 0.0021645 k( 216) = ( 0.0603448 -0.0000000 0.5000000), wk = 0.0021645 k( 217) = ( 0.0689655 -0.0000000 0.5000000), wk = 0.0021645 k( 218) = ( 0.0775862 -0.0000000 0.5000000), wk = 0.0021645 k( 219) = ( 0.0862069 -0.0000000 0.5000000), wk = 0.0021645 k( 220) = ( 0.0948276 -0.0000000 0.5000000), wk = 0.0021645 k( 221) = ( 0.1034483 -0.0000000 0.5000000), wk = 0.0021645 k( 222) = ( 0.1120690 -0.0000000 0.5000000), wk = 0.0021645 k( 223) = ( 0.1206897 -0.0000000 0.5000000), wk = 0.0021645 k( 224) = ( 0.1293103 -0.0000000 0.5000000), wk = 0.0021645 k( 225) = ( 0.1379310 -0.0000000 0.5000000), wk = 0.0021645 k( 226) = ( 0.1465517 -0.0000000 0.5000000), wk = 0.0021645 k( 227) = ( 0.1551724 -0.0000000 0.5000000), wk = 0.0021645 k( 228) = ( 0.1637931 -0.0000000 0.5000000), wk = 0.0021645 k( 229) = ( 0.1724138 -0.0000000 0.5000000), wk = 0.0021645 k( 230) = ( 0.1810345 -0.0000000 0.5000000), wk = 0.0021645 k( 231) = ( 0.1896552 -0.0000000 0.5000000), wk = 0.0021645 k( 232) = ( 0.1982759 -0.0000000 0.5000000), wk = 0.0021645 k( 233) = ( 0.2068966 -0.0000000 0.5000000), wk = 0.0021645 k( 234) = ( 0.2155172 -0.0000000 0.5000000), wk = 0.0021645 k( 235) = ( 0.2241379 -0.0000000 0.5000000), wk = 0.0021645 k( 236) = ( 0.2327586 -0.0000000 0.5000000), wk = 0.0021645 k( 237) = ( 0.2413793 0.0000000 0.5000000), wk = 0.0021645 k( 238) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0021645 k( 239) = ( 0.2586207 -0.0000000 0.5000000), wk = 0.0021645 k( 240) = ( 0.2672414 -0.0000000 0.5000000), wk = 0.0021645 k( 241) = ( 0.2758621 -0.0000000 0.5000000), wk = 0.0021645 k( 242) = ( 0.2844828 -0.0000000 0.5000000), wk = 0.0021645 k( 243) = ( 0.2931034 -0.0000000 0.5000000), wk = 0.0021645 k( 244) = ( 0.3017241 -0.0000000 0.5000000), wk = 0.0021645 k( 245) = ( 0.3103448 -0.0000000 0.5000000), wk = 0.0021645 k( 246) = ( 0.3189655 -0.0000000 0.5000000), wk = 0.0021645 k( 247) = ( 0.3275862 -0.0000000 0.5000000), wk = 0.0021645 k( 248) = ( 0.3362069 -0.0000000 0.5000000), wk = 0.0021645 k( 249) = ( 0.3448276 -0.0000000 0.5000000), wk = 0.0021645 k( 250) = ( 0.3534483 -0.0000000 0.5000000), wk = 0.0021645 k( 251) = ( 0.3620690 -0.0000000 0.5000000), wk = 0.0021645 k( 252) = ( 0.3706897 -0.0000000 0.5000000), wk = 0.0021645 k( 253) = ( 0.3793103 -0.0000000 0.5000000), wk = 0.0021645 k( 254) = ( 0.3879310 -0.0000000 0.5000000), wk = 0.0021645 k( 255) = ( 0.3965517 -0.0000000 0.5000000), wk = 0.0021645 k( 256) = ( 0.4051724 -0.0000000 0.5000000), wk = 0.0021645 k( 257) = ( 0.4137931 -0.0000000 0.5000000), wk = 0.0021645 k( 258) = ( 0.4224138 -0.0000000 0.5000000), wk = 0.0021645 k( 259) = ( 0.4310345 -0.0000000 0.5000000), wk = 0.0021645 k( 260) = ( 0.4396552 0.0000000 0.5000000), wk = 0.0021645 k( 261) = ( 0.4482759 -0.0000000 0.5000000), wk = 0.0021645 k( 262) = ( 0.4568966 -0.0000000 0.5000000), wk = 0.0021645 k( 263) = ( 0.4655172 -0.0000000 0.5000000), wk = 0.0021645 k( 264) = ( 0.4741379 0.0000000 0.5000000), wk = 0.0021645 k( 265) = ( 0.4827586 0.0000000 0.5000000), wk = 0.0021645 k( 266) = ( 0.4913793 -0.0000000 0.5000000), wk = 0.0021645 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021645 k( 268) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021645 k( 269) = ( 0.4950980 0.0098039 0.5000000), wk = 0.0021645 k( 270) = ( 0.4901961 0.0196078 0.5000000), wk = 0.0021645 k( 271) = ( 0.4852941 0.0294118 0.5000000), wk = 0.0021645 k( 272) = ( 0.4803922 0.0392157 0.5000000), wk = 0.0021645 k( 273) = ( 0.4754902 0.0490196 0.5000000), wk = 0.0021645 k( 274) = ( 0.4705882 0.0588235 0.5000000), wk = 0.0021645 k( 275) = ( 0.4656863 0.0686274 0.5000000), wk = 0.0021645 k( 276) = ( 0.4607843 0.0784314 0.5000000), wk = 0.0021645 k( 277) = ( 0.4558823 0.0882353 0.5000000), wk = 0.0021645 k( 278) = ( 0.4509804 0.0980392 0.5000000), wk = 0.0021645 k( 279) = ( 0.4460784 0.1078431 0.5000000), wk = 0.0021645 k( 280) = ( 0.4411765 0.1176471 0.5000000), wk = 0.0021645 k( 281) = ( 0.4362745 0.1274510 0.5000000), wk = 0.0021645 k( 282) = ( 0.4313726 0.1372549 0.5000000), wk = 0.0021645 k( 283) = ( 0.4264706 0.1470588 0.5000000), wk = 0.0021645 k( 284) = ( 0.4215686 0.1568627 0.5000000), wk = 0.0021645 k( 285) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0021645 k( 286) = ( 0.4117647 0.1764706 0.5000000), wk = 0.0021645 k( 287) = ( 0.4068627 0.1862745 0.5000000), wk = 0.0021645 k( 288) = ( 0.4019608 0.1960784 0.5000000), wk = 0.0021645 k( 289) = ( 0.3970588 0.2058823 0.5000000), wk = 0.0021645 k( 290) = ( 0.3921569 0.2156863 0.5000000), wk = 0.0021645 k( 291) = ( 0.3872549 0.2254902 0.5000000), wk = 0.0021645 k( 292) = ( 0.3823529 0.2352941 0.5000000), wk = 0.0021645 k( 293) = ( 0.3774510 0.2450980 0.5000000), wk = 0.0021645 k( 294) = ( 0.3725490 0.2549020 0.5000000), wk = 0.0021645 k( 295) = ( 0.3676471 0.2647059 0.5000000), wk = 0.0021645 k( 296) = ( 0.3627451 0.2745098 0.5000000), wk = 0.0021645 k( 297) = ( 0.3578431 0.2843137 0.5000000), wk = 0.0021645 k( 298) = ( 0.3529412 0.2941176 0.5000000), wk = 0.0021645 k( 299) = ( 0.3480392 0.3039216 0.5000000), wk = 0.0021645 k( 300) = ( 0.3431373 0.3137255 0.5000000), wk = 0.0021645 k( 301) = ( 0.3382353 0.3235294 0.5000000), wk = 0.0021645 k( 302) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0021645 k( 303) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0021645 k( 304) = ( 0.3283582 0.3283582 0.5000000), wk = 0.0021645 k( 305) = ( 0.3233831 0.3233831 0.5000000), wk = 0.0021645 k( 306) = ( 0.3184080 0.3184080 0.5000000), wk = 0.0021645 k( 307) = ( 0.3134328 0.3134328 0.5000000), wk = 0.0021645 k( 308) = ( 0.3084577 0.3084577 0.5000000), wk = 0.0021645 k( 309) = ( 0.3034826 0.3034826 0.5000000), wk = 0.0021645 k( 310) = ( 0.2985075 0.2985075 0.5000000), wk = 0.0021645 k( 311) = ( 0.2935323 0.2935323 0.5000000), wk = 0.0021645 k( 312) = ( 0.2885572 0.2885572 0.5000000), wk = 0.0021645 k( 313) = ( 0.2835821 0.2835821 0.5000000), wk = 0.0021645 k( 314) = ( 0.2786070 0.2786070 0.5000000), wk = 0.0021645 k( 315) = ( 0.2736318 0.2736318 0.5000000), wk = 0.0021645 k( 316) = ( 0.2686567 0.2686567 0.5000000), wk = 0.0021645 k( 317) = ( 0.2636816 0.2636816 0.5000000), wk = 0.0021645 k( 318) = ( 0.2587065 0.2587065 0.5000000), wk = 0.0021645 k( 319) = ( 0.2537313 0.2537313 0.5000000), wk = 0.0021645 k( 320) = ( 0.2487562 0.2487562 0.5000000), wk = 0.0021645 k( 321) = ( 0.2437811 0.2437811 0.5000000), wk = 0.0021645 k( 322) = ( 0.2388060 0.2388060 0.5000000), wk = 0.0021645 k( 323) = ( 0.2338309 0.2338308 0.5000000), wk = 0.0021645 k( 324) = ( 0.2288557 0.2288557 0.5000000), wk = 0.0021645 k( 325) = ( 0.2238806 0.2238806 0.5000000), wk = 0.0021645 k( 326) = ( 0.2189055 0.2189055 0.5000000), wk = 0.0021645 k( 327) = ( 0.2139303 0.2139303 0.5000000), wk = 0.0021645 k( 328) = ( 0.2089552 0.2089552 0.5000000), wk = 0.0021645 k( 329) = ( 0.2039801 0.2039801 0.5000000), wk = 0.0021645 k( 330) = ( 0.1990050 0.1990050 0.5000000), wk = 0.0021645 k( 331) = ( 0.1940299 0.1940299 0.5000000), wk = 0.0021645 k( 332) = ( 0.1890547 0.1890547 0.5000000), wk = 0.0021645 k( 333) = ( 0.1840796 0.1840796 0.5000000), wk = 0.0021645 k( 334) = ( 0.1791045 0.1791045 0.5000000), wk = 0.0021645 k( 335) = ( 0.1741293 0.1741293 0.5000000), wk = 0.0021645 k( 336) = ( 0.1691542 0.1691542 0.5000000), wk = 0.0021645 k( 337) = ( 0.1641791 0.1641791 0.5000000), wk = 0.0021645 k( 338) = ( 0.1592040 0.1592040 0.5000000), wk = 0.0021645 k( 339) = ( 0.1542289 0.1542289 0.5000000), wk = 0.0021645 k( 340) = ( 0.1492537 0.1492537 0.5000000), wk = 0.0021645 k( 341) = ( 0.1442786 0.1442786 0.5000000), wk = 0.0021645 k( 342) = ( 0.1393035 0.1393035 0.5000000), wk = 0.0021645 k( 343) = ( 0.1343284 0.1343284 0.5000000), wk = 0.0021645 k( 344) = ( 0.1293532 0.1293532 0.5000000), wk = 0.0021645 k( 345) = ( 0.1243781 0.1243781 0.5000000), wk = 0.0021645 k( 346) = ( 0.1194030 0.1194030 0.5000000), wk = 0.0021645 k( 347) = ( 0.1144279 0.1144279 0.5000000), wk = 0.0021645 k( 348) = ( 0.1094527 0.1094527 0.5000000), wk = 0.0021645 k( 349) = ( 0.1044776 0.1044776 0.5000000), wk = 0.0021645 k( 350) = ( 0.0995025 0.0995025 0.5000000), wk = 0.0021645 k( 351) = ( 0.0945274 0.0945274 0.5000000), wk = 0.0021645 k( 352) = ( 0.0895522 0.0895522 0.5000000), wk = 0.0021645 k( 353) = ( 0.0845771 0.0845771 0.5000000), wk = 0.0021645 k( 354) = ( 0.0796020 0.0796020 0.5000000), wk = 0.0021645 k( 355) = ( 0.0746269 0.0746269 0.5000000), wk = 0.0021645 k( 356) = ( 0.0696517 0.0696517 0.5000000), wk = 0.0021645 k( 357) = ( 0.0646766 0.0646766 0.5000000), wk = 0.0021645 k( 358) = ( 0.0597015 0.0597015 0.5000000), wk = 0.0021645 k( 359) = ( 0.0547264 0.0547264 0.5000000), wk = 0.0021645 k( 360) = ( 0.0497512 0.0497512 0.5000000), wk = 0.0021645 k( 361) = ( 0.0447761 0.0447761 0.5000000), wk = 0.0021645 k( 362) = ( 0.0398010 0.0398010 0.5000000), wk = 0.0021645 k( 363) = ( 0.0348259 0.0348259 0.5000000), wk = 0.0021645 k( 364) = ( 0.0298507 0.0298507 0.5000000), wk = 0.0021645 k( 365) = ( 0.0248756 0.0248756 0.5000000), wk = 0.0021645 k( 366) = ( 0.0199005 0.0199005 0.5000000), wk = 0.0021645 k( 367) = ( 0.0149254 0.0149254 0.5000000), wk = 0.0021645 k( 368) = ( 0.0099503 0.0099502 0.5000000), wk = 0.0021645 k( 369) = ( 0.0049751 0.0049751 0.5000000), wk = 0.0021645 k( 370) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0021645 k( 371) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021645 k( 372) = ( 0.5000000 0.0000000 0.4888889), wk = 0.0021645 k( 373) = ( 0.5000000 0.0000000 0.4777778), wk = 0.0021645 k( 374) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0021645 k( 375) = ( 0.5000000 0.0000000 0.4555556), wk = 0.0021645 k( 376) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0021645 k( 377) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0021645 k( 378) = ( 0.5000000 0.0000000 0.4222222), wk = 0.0021645 k( 379) = ( 0.5000000 0.0000000 0.4111111), wk = 0.0021645 k( 380) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0021645 k( 381) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0021645 k( 382) = ( 0.5000000 0.0000000 0.3777778), wk = 0.0021645 k( 383) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0021645 k( 384) = ( 0.5000000 0.0000000 0.3555556), wk = 0.0021645 k( 385) = ( 0.5000000 0.0000000 0.3444444), wk = 0.0021645 k( 386) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0021645 k( 387) = ( 0.5000000 0.0000000 0.3222222), wk = 0.0021645 k( 388) = ( 0.5000000 0.0000000 0.3111111), wk = 0.0021645 k( 389) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0021645 k( 390) = ( 0.5000000 0.0000000 0.2888889), wk = 0.0021645 k( 391) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0021645 k( 392) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0021645 k( 393) = ( 0.5000000 0.0000000 0.2555556), wk = 0.0021645 k( 394) = ( 0.5000000 0.0000000 0.2444444), wk = 0.0021645 k( 395) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0021645 k( 396) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0021645 k( 397) = ( 0.5000000 0.0000000 0.2111111), wk = 0.0021645 k( 398) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0021645 k( 399) = ( 0.5000000 0.0000000 0.1888889), wk = 0.0021645 k( 400) = ( 0.5000000 0.0000000 0.1777778), wk = 0.0021645 k( 401) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0021645 k( 402) = ( 0.5000000 0.0000000 0.1555556), wk = 0.0021645 k( 403) = ( 0.5000000 0.0000000 0.1444444), wk = 0.0021645 k( 404) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0021645 k( 405) = ( 0.5000000 0.0000000 0.1222222), wk = 0.0021645 k( 406) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0021645 k( 407) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0021645 k( 408) = ( 0.5000000 0.0000000 0.0888889), wk = 0.0021645 k( 409) = ( 0.5000000 0.0000000 0.0777778), wk = 0.0021645 k( 410) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0021645 k( 411) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0021645 k( 412) = ( 0.5000000 0.0000000 0.0444444), wk = 0.0021645 k( 413) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0021645 k( 414) = ( 0.5000000 0.0000000 0.0222222), wk = 0.0021645 k( 415) = ( 0.5000000 0.0000000 0.0111111), wk = 0.0021645 k( 416) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0021645 k( 417) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0021645 k( 418) = ( 0.3333333 0.3333333 0.0111111), wk = 0.0021645 k( 419) = ( 0.3333333 0.3333333 0.0222222), wk = 0.0021645 k( 420) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0021645 k( 421) = ( 0.3333333 0.3333333 0.0444444), wk = 0.0021645 k( 422) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0021645 k( 423) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0021645 k( 424) = ( 0.3333333 0.3333333 0.0777778), wk = 0.0021645 k( 425) = ( 0.3333333 0.3333333 0.0888889), wk = 0.0021645 k( 426) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0021645 k( 427) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0021645 k( 428) = ( 0.3333333 0.3333333 0.1222222), wk = 0.0021645 k( 429) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0021645 k( 430) = ( 0.3333333 0.3333333 0.1444444), wk = 0.0021645 k( 431) = ( 0.3333333 0.3333333 0.1555556), wk = 0.0021645 k( 432) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0021645 k( 433) = ( 0.3333333 0.3333333 0.1777778), wk = 0.0021645 k( 434) = ( 0.3333333 0.3333333 0.1888889), wk = 0.0021645 k( 435) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0021645 k( 436) = ( 0.3333333 0.3333333 0.2111111), wk = 0.0021645 k( 437) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0021645 k( 438) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0021645 k( 439) = ( 0.3333333 0.3333333 0.2444444), wk = 0.0021645 k( 440) = ( 0.3333333 0.3333333 0.2555556), wk = 0.0021645 k( 441) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0021645 k( 442) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0021645 k( 443) = ( 0.3333333 0.3333333 0.2888889), wk = 0.0021645 k( 444) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0021645 k( 445) = ( 0.3333333 0.3333333 0.3111111), wk = 0.0021645 k( 446) = ( 0.3333333 0.3333333 0.3222222), wk = 0.0021645 k( 447) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0021645 k( 448) = ( 0.3333333 0.3333333 0.3444444), wk = 0.0021645 k( 449) = ( 0.3333333 0.3333333 0.3555556), wk = 0.0021645 k( 450) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0021645 k( 451) = ( 0.3333333 0.3333333 0.3777778), wk = 0.0021645 k( 452) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0021645 k( 453) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0021645 k( 454) = ( 0.3333333 0.3333333 0.4111111), wk = 0.0021645 k( 455) = ( 0.3333333 0.3333333 0.4222222), wk = 0.0021645 k( 456) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0021645 k( 457) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0021645 k( 458) = ( 0.3333333 0.3333333 0.4555556), wk = 0.0021645 k( 459) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0021645 k( 460) = ( 0.3333333 0.3333333 0.4777778), wk = 0.0021645 k( 461) = ( 0.3333333 0.3333333 0.4888889), wk = 0.0021645 k( 462) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0021645 Dense grid: 20547 G-vectors FFT dimensions: ( 36, 36, 40) Smooth grid: 9925 G-vectors FFT dimensions: ( 27, 27, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 82, 18) NL pseudopotentials 0.03 Mb ( 41, 44) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 570) G-vector shells 0.00 Mb ( 278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 82, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 44, 2, 18) The potential is recalculated from file : ./ZrB2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.8 secs Computing kpt #: 2 total cpu time spent up to now is 0.9 secs Computing kpt #: 3 total cpu time spent up to now is 1.0 secs Computing kpt #: 4 total cpu time spent up to now is 1.1 secs Computing kpt #: 5 total cpu time spent up to now is 1.2 secs Computing kpt #: 6 total cpu time spent up to now is 1.2 secs Computing kpt #: 7 total cpu time spent up to now is 1.3 secs Computing kpt #: 8 total cpu time spent up to now is 1.4 secs Computing kpt #: 9 total cpu time spent up to now is 1.4 secs Computing kpt #: 10 total cpu time spent up to now is 1.5 secs Computing kpt #: 11 total cpu time spent up to now is 1.6 secs Computing kpt #: 12 total cpu time spent up to now is 1.7 secs Computing kpt #: 13 total cpu time spent up to now is 1.7 secs Computing kpt #: 14 total cpu time spent up to now is 1.8 secs Computing kpt #: 15 total cpu time spent up to now is 1.9 secs Computing kpt #: 16 total cpu time spent up to now is 1.9 secs Computing kpt #: 17 total cpu time spent up to now is 2.0 secs Computing kpt #: 18 total cpu time spent up to now is 2.0 secs Computing kpt #: 19 total cpu time spent up to now is 2.1 secs Computing kpt #: 20 total cpu time spent up to now is 2.2 secs Computing kpt #: 21 total cpu time spent up to now is 2.2 secs Computing kpt #: 22 total cpu time spent up to now is 2.3 secs Computing kpt #: 23 total cpu time spent up to now is 2.4 secs Computing kpt #: 24 total cpu time spent up to now is 2.4 secs Computing kpt #: 25 total cpu time spent up to now is 2.5 secs Computing kpt #: 26 total cpu time spent up to now is 2.5 secs Computing kpt #: 27 total cpu time spent up to now is 2.6 secs Computing kpt #: 28 total cpu time spent up to now is 2.7 secs Computing kpt #: 29 total cpu time spent up to now is 2.7 secs Computing kpt #: 30 total cpu time spent up to now is 2.8 secs Computing kpt #: 31 total cpu time spent up to now is 2.8 secs Computing kpt #: 32 total cpu time spent up to now is 2.9 secs Computing kpt #: 33 total cpu time spent up to now is 3.0 secs Computing kpt #: 34 total cpu time spent up to now is 3.0 secs Computing kpt #: 35 total cpu time spent up to now is 3.1 secs Computing kpt #: 36 total cpu time spent up to now is 3.1 secs Computing kpt #: 37 total cpu time spent up to now is 3.2 secs Computing kpt #: 38 total cpu time spent up to now is 3.3 secs Computing kpt #: 39 total cpu time spent up to now is 3.3 secs Computing kpt #: 40 total cpu time spent up to now is 3.4 secs Computing kpt #: 41 total cpu time spent up to now is 3.4 secs Computing kpt #: 42 total cpu time spent up to now is 3.5 secs Computing kpt #: 43 total cpu time spent up to now is 3.6 secs Computing kpt #: 44 total cpu time spent up to now is 3.6 secs Computing kpt #: 45 total cpu time spent up to now is 3.7 secs Computing kpt #: 46 total cpu time spent up to now is 3.8 secs Computing kpt #: 47 total cpu time spent up to now is 3.8 secs Computing kpt #: 48 total cpu time spent up to now is 3.9 secs Computing kpt #: 49 total cpu time spent up to now is 3.9 secs Computing kpt #: 50 total cpu time spent up to now is 4.0 secs Computing kpt #: 51 total cpu time spent up to now is 4.1 secs Computing kpt #: 52 total cpu time spent up to now is 4.1 secs Computing kpt #: 53 total cpu time spent up to now is 4.2 secs Computing kpt #: 54 total cpu time spent up to now is 4.3 secs Computing kpt #: 55 total cpu time spent up to now is 4.3 secs Computing kpt #: 56 total cpu time spent up to now is 4.4 secs Computing kpt #: 57 total cpu time spent up to now is 4.4 secs Computing kpt #: 58 total cpu time spent up to now is 4.5 secs Computing kpt #: 59 total cpu time spent up to now is 4.6 secs Computing kpt #: 60 total cpu time spent up to now is 4.6 secs Computing kpt #: 61 total cpu time spent up to now is 4.7 secs Computing kpt #: 62 total cpu time spent up to now is 4.8 secs Computing kpt #: 63 total cpu time spent up to now is 4.8 secs Computing kpt #: 64 total cpu time spent up to now is 4.9 secs Computing kpt #: 65 total cpu time spent up to now is 4.9 secs Computing kpt #: 66 total cpu time spent up to now is 5.0 secs Computing kpt #: 67 total cpu time spent up to now is 5.1 secs Computing kpt #: 68 total cpu time spent up to now is 5.1 secs Computing kpt #: 69 total cpu time spent up to now is 5.2 secs Computing kpt #: 70 total cpu time spent up to now is 5.3 secs Computing kpt #: 71 total cpu time spent up to now is 5.3 secs Computing kpt #: 72 total cpu time spent up to now is 5.4 secs Computing kpt #: 73 total cpu time spent up to now is 5.4 secs Computing kpt #: 74 total cpu time spent up to now is 5.5 secs Computing kpt #: 75 total cpu time spent up to now is 5.6 secs Computing kpt #: 76 total cpu time spent up to now is 5.6 secs Computing kpt #: 77 total cpu time spent up to now is 5.7 secs Computing kpt #: 78 total cpu time spent up to now is 5.7 secs Computing kpt #: 79 total cpu time spent up to now is 5.8 secs Computing kpt #: 80 total cpu time spent up to now is 5.9 secs Computing kpt #: 81 total cpu time spent up to now is 6.0 secs Computing kpt #: 82 total cpu time spent up to now is 6.0 secs Computing kpt #: 83 total cpu time spent up to now is 6.1 secs Computing kpt #: 84 total cpu time spent up to now is 6.2 secs Computing kpt #: 85 total cpu time spent up to now is 6.2 secs Computing kpt #: 86 total cpu time spent up to now is 6.3 secs Computing kpt #: 87 total cpu time spent up to now is 6.3 secs Computing kpt #: 88 total cpu time spent up to now is 6.4 secs Computing kpt #: 89 total cpu time spent up to now is 6.5 secs Computing kpt #: 90 total cpu time spent up to now is 6.6 secs Computing kpt #: 91 total cpu time spent up to now is 6.6 secs Computing kpt #: 92 total cpu time spent up to now is 6.7 secs Computing kpt #: 93 total cpu time spent up to now is 6.8 secs Computing kpt #: 94 total cpu time spent up to now is 6.9 secs Computing kpt #: 95 total cpu time spent up to now is 7.0 secs Computing kpt #: 96 total cpu time spent up to now is 7.1 secs Computing kpt #: 97 total cpu time spent up to now is 7.1 secs Computing kpt #: 98 total cpu time spent up to now is 7.2 secs Computing kpt #: 99 total cpu time spent up to now is 7.3 secs Computing kpt #: 100 total cpu time spent up to now is 7.3 secs Computing kpt #: 101 total cpu time spent up to now is 7.4 secs Computing kpt #: 102 total cpu time spent up to now is 7.5 secs Computing kpt #: 103 total cpu time spent up to now is 7.6 secs Computing kpt #: 104 total cpu time spent up to now is 7.6 secs Computing kpt #: 105 total cpu time spent up to now is 7.7 secs Computing kpt #: 106 total cpu time spent up to now is 7.8 secs Computing kpt #: 107 total cpu time spent up to now is 7.9 secs Computing kpt #: 108 total cpu time spent up to now is 7.9 secs Computing kpt #: 109 total cpu time spent up to now is 8.0 secs Computing kpt #: 110 total cpu time spent up to now is 8.1 secs Computing kpt #: 111 total cpu time spent up to now is 8.2 secs Computing kpt #: 112 total cpu time spent up to now is 8.3 secs Computing kpt #: 113 total cpu time spent up to now is 8.4 secs Computing kpt #: 114 total cpu time spent up to now is 8.5 secs Computing kpt #: 115 total cpu time spent up to now is 8.6 secs Computing kpt #: 116 total cpu time spent up to now is 8.7 secs Computing kpt #: 117 total cpu time spent up to now is 8.9 secs Computing kpt #: 118 total cpu time spent up to now is 9.0 secs Computing kpt #: 119 total cpu time spent up to now is 9.1 secs Computing kpt #: 120 total cpu time spent up to now is 9.2 secs Computing kpt #: 121 total cpu time spent up to now is 9.3 secs Computing kpt #: 122 total cpu time spent up to now is 9.4 secs Computing kpt #: 123 total cpu time spent up to now is 9.5 secs Computing kpt #: 124 total cpu time spent up to now is 9.5 secs Computing kpt #: 125 total cpu time spent up to now is 9.6 secs Computing kpt #: 126 total cpu time spent up to now is 9.7 secs Computing kpt #: 127 total cpu time spent up to now is 9.7 secs Computing kpt #: 128 total cpu time spent up to now is 9.8 secs Computing kpt #: 129 total cpu time spent up to now is 9.9 secs Computing kpt #: 130 total cpu time spent up to now is 9.9 secs Computing kpt #: 131 total cpu time spent up to now is 10.0 secs Computing kpt #: 132 total cpu time spent up to now is 10.0 secs Computing kpt #: 133 total cpu time spent up to now is 10.1 secs Computing kpt #: 134 total cpu time spent up to now is 10.2 secs Computing kpt #: 135 total cpu time spent up to now is 10.2 secs Computing kpt #: 136 total cpu time spent up to now is 10.3 secs Computing kpt #: 137 total cpu time spent up to now is 10.3 secs Computing kpt #: 138 total cpu time spent up to now is 10.4 secs Computing kpt #: 139 total cpu time spent up to now is 10.5 secs Computing kpt #: 140 total cpu time spent up to now is 10.5 secs Computing kpt #: 141 total cpu time spent up to now is 10.6 secs Computing kpt #: 142 total cpu time spent up to now is 10.7 secs Computing kpt #: 143 total cpu time spent up to now is 10.7 secs Computing kpt #: 144 total cpu time spent up to now is 10.8 secs Computing kpt #: 145 total cpu time spent up to now is 10.8 secs Computing kpt #: 146 total cpu time spent up to now is 10.9 secs Computing kpt #: 147 total cpu time spent up to now is 11.0 secs Computing kpt #: 148 total cpu time spent up to now is 11.0 secs Computing kpt #: 149 total cpu time spent up to now is 11.1 secs Computing kpt #: 150 total cpu time spent up to now is 11.2 secs Computing kpt #: 151 total cpu time spent up to now is 11.3 secs Computing kpt #: 152 total cpu time spent up to now is 11.3 secs Computing kpt #: 153 total cpu time spent up to now is 11.4 secs Computing kpt #: 154 total cpu time spent up to now is 11.5 secs Computing kpt #: 155 total cpu time spent up to now is 11.5 secs Computing kpt #: 156 total cpu time spent up to now is 11.6 secs Computing kpt #: 157 total cpu time spent up to now is 11.7 secs Computing kpt #: 158 total cpu time spent up to now is 11.8 secs Computing kpt #: 159 total cpu time spent up to now is 11.8 secs Computing kpt #: 160 total cpu time spent up to now is 11.9 secs Computing kpt #: 161 total cpu time spent up to now is 12.0 secs Computing kpt #: 162 total cpu time spent up to now is 12.0 secs Computing kpt #: 163 total cpu time spent up to now is 12.1 secs Computing kpt #: 164 total cpu time spent up to now is 12.1 secs Computing kpt #: 165 total cpu time spent up to now is 12.2 secs Computing kpt #: 166 total cpu time spent up to now is 12.2 secs Computing kpt #: 167 total cpu time spent up to now is 12.3 secs Computing kpt #: 168 total cpu time spent up to now is 12.4 secs Computing kpt #: 169 total cpu time spent up to now is 12.4 secs Computing kpt #: 170 total cpu time spent up to now is 12.5 secs Computing kpt #: 171 total cpu time spent up to now is 12.6 secs Computing kpt #: 172 total cpu time spent up to now is 12.6 secs Computing kpt #: 173 total cpu time spent up to now is 12.7 secs Computing kpt #: 174 total cpu time spent up to now is 12.8 secs Computing kpt #: 175 total cpu time spent up to now is 12.8 secs Computing kpt #: 176 total cpu time spent up to now is 12.9 secs Computing kpt #: 177 total cpu time spent up to now is 13.0 secs Computing kpt #: 178 total cpu time spent up to now is 13.0 secs Computing kpt #: 179 total cpu time spent up to now is 13.1 secs Computing kpt #: 180 total cpu time spent up to now is 13.1 secs Computing kpt #: 181 total cpu time spent up to now is 13.2 secs Computing kpt #: 182 total cpu time spent up to now is 13.2 secs Computing kpt #: 183 total cpu time spent up to now is 13.3 secs Computing kpt #: 184 total cpu time spent up to now is 13.4 secs Computing kpt #: 185 total cpu time spent up to now is 13.4 secs Computing kpt #: 186 total cpu time spent up to now is 13.5 secs Computing kpt #: 187 total cpu time spent up to now is 13.5 secs Computing kpt #: 188 total cpu time spent up to now is 13.6 secs Computing kpt #: 189 total cpu time spent up to now is 13.6 secs Computing kpt #: 190 total cpu time spent up to now is 13.7 secs Computing kpt #: 191 total cpu time spent up to now is 13.7 secs Computing kpt #: 192 total cpu time spent up to now is 13.8 secs Computing kpt #: 193 total cpu time spent up to now is 13.8 secs Computing kpt #: 194 total cpu time spent up to now is 13.9 secs Computing kpt #: 195 total cpu time spent up to now is 13.9 secs Computing kpt #: 196 total cpu time spent up to now is 14.0 secs Computing kpt #: 197 total cpu time spent up to now is 14.0 secs Computing kpt #: 198 total cpu time spent up to now is 14.1 secs Computing kpt #: 199 total cpu time spent up to now is 14.1 secs Computing kpt #: 200 total cpu time spent up to now is 14.2 secs Computing kpt #: 201 total cpu time spent up to now is 14.2 secs Computing kpt #: 202 total cpu time spent up to now is 14.3 secs Computing kpt #: 203 total cpu time spent up to now is 14.3 secs Computing kpt #: 204 total cpu time spent up to now is 14.4 secs Computing kpt #: 205 total cpu time spent up to now is 14.4 secs Computing kpt #: 206 total cpu time spent up to now is 14.5 secs Computing kpt #: 207 total cpu time spent up to now is 14.5 secs Computing kpt #: 208 total cpu time spent up to now is 14.6 secs Computing kpt #: 209 total cpu time spent up to now is 14.6 secs Computing kpt #: 210 total cpu time spent up to now is 14.7 secs Computing kpt #: 211 total cpu time spent up to now is 14.7 secs Computing kpt #: 212 total cpu time spent up to now is 14.8 secs Computing kpt #: 213 total cpu time spent up to now is 14.8 secs Computing kpt #: 214 total cpu time spent up to now is 14.9 secs Computing kpt #: 215 total cpu time spent up to now is 14.9 secs Computing kpt #: 216 total cpu time spent up to now is 15.0 secs Computing kpt #: 217 total cpu time spent up to now is 15.0 secs Computing kpt #: 218 total cpu time spent up to now is 15.1 secs Computing kpt #: 219 total cpu time spent up to now is 15.1 secs Computing kpt #: 220 total cpu time spent up to now is 15.2 secs Computing kpt #: 221 total cpu time spent up to now is 15.2 secs Computing kpt #: 222 total cpu time spent up to now is 15.3 secs Computing kpt #: 223 total cpu time spent up to now is 15.3 secs Computing kpt #: 224 total cpu time spent up to now is 15.4 secs Computing kpt #: 225 total cpu time spent up to now is 15.4 secs Computing kpt #: 226 total cpu time spent up to now is 15.5 secs Computing kpt #: 227 total cpu time spent up to now is 15.5 secs Computing kpt #: 228 total cpu time spent up to now is 15.6 secs Computing kpt #: 229 total cpu time spent up to now is 15.6 secs Computing kpt #: 230 total cpu time spent up to now is 15.7 secs Computing kpt #: 231 total cpu time spent up to now is 15.8 secs Computing kpt #: 232 total cpu time spent up to now is 15.8 secs Computing kpt #: 233 total cpu time spent up to now is 16.0 secs Computing kpt #: 234 total cpu time spent up to now is 16.1 secs Computing kpt #: 235 total cpu time spent up to now is 16.1 secs Computing kpt #: 236 total cpu time spent up to now is 16.2 secs Computing kpt #: 237 total cpu time spent up to now is 16.2 secs Computing kpt #: 238 total cpu time spent up to now is 16.3 secs Computing kpt #: 239 total cpu time spent up to now is 16.4 secs Computing kpt #: 240 total cpu time spent up to now is 16.4 secs Computing kpt #: 241 total cpu time spent up to now is 16.5 secs Computing kpt #: 242 total cpu time spent up to now is 16.6 secs Computing kpt #: 243 total cpu time spent up to now is 16.6 secs Computing kpt #: 244 total cpu time spent up to now is 16.7 secs Computing kpt #: 245 total cpu time spent up to now is 16.7 secs Computing kpt #: 246 total cpu time spent up to now is 16.8 secs Computing kpt #: 247 total cpu time spent up to now is 16.9 secs Computing kpt #: 248 total cpu time spent up to now is 17.0 secs Computing kpt #: 249 total cpu time spent up to now is 17.0 secs Computing kpt #: 250 total cpu time spent up to now is 17.1 secs Computing kpt #: 251 total cpu time spent up to now is 17.2 secs Computing kpt #: 252 total cpu time spent up to now is 17.2 secs Computing kpt #: 253 total cpu time spent up to now is 17.3 secs Computing kpt #: 254 total cpu time spent up to now is 17.4 secs Computing kpt #: 255 total cpu time spent up to now is 17.5 secs Computing kpt #: 256 total cpu time spent up to now is 17.5 secs Computing kpt #: 257 total cpu time spent up to now is 17.6 secs Computing kpt #: 258 total cpu time spent up to now is 17.7 secs Computing kpt #: 259 total cpu time spent up to now is 17.8 secs Computing kpt #: 260 total cpu time spent up to now is 17.8 secs Computing kpt #: 261 total cpu time spent up to now is 18.0 secs Computing kpt #: 262 total cpu time spent up to now is 18.1 secs Computing kpt #: 263 total cpu time spent up to now is 18.2 secs Computing kpt #: 264 total cpu time spent up to now is 18.4 secs Computing kpt #: 265 total cpu time spent up to now is 18.5 secs Computing kpt #: 266 total cpu time spent up to now is 18.5 secs Computing kpt #: 267 total cpu time spent up to now is 18.6 secs Computing kpt #: 268 total cpu time spent up to now is 18.7 secs Computing kpt #: 269 total cpu time spent up to now is 18.8 secs Computing kpt #: 270 total cpu time spent up to now is 18.9 secs Computing kpt #: 271 total cpu time spent up to now is 19.0 secs Computing kpt #: 272 total cpu time spent up to now is 19.0 secs Computing kpt #: 273 total cpu time spent up to now is 19.1 secs Computing kpt #: 274 total cpu time spent up to now is 19.2 secs Computing kpt #: 275 total cpu time spent up to now is 19.3 secs Computing kpt #: 276 total cpu time spent up to now is 19.4 secs Computing kpt #: 277 total cpu time spent up to now is 19.4 secs Computing kpt #: 278 total cpu time spent up to now is 19.5 secs Computing kpt #: 279 total cpu time spent up to now is 19.6 secs Computing kpt #: 280 total cpu time spent up to now is 19.7 secs Computing kpt #: 281 total cpu time spent up to now is 19.8 secs Computing kpt #: 282 total cpu time spent up to now is 19.9 secs Computing kpt #: 283 total cpu time spent up to now is 20.0 secs Computing kpt #: 284 total cpu time spent up to now is 20.0 secs Computing kpt #: 285 total cpu time spent up to now is 20.1 secs Computing kpt #: 286 total cpu time spent up to now is 20.2 secs Computing kpt #: 287 total cpu time spent up to now is 20.3 secs Computing kpt #: 288 total cpu time spent up to now is 20.3 secs Computing kpt #: 289 total cpu time spent up to now is 20.4 secs Computing kpt #: 290 total cpu time spent up to now is 20.5 secs Computing kpt #: 291 total cpu time spent up to now is 20.6 secs Computing kpt #: 292 total cpu time spent up to now is 20.6 secs Computing kpt #: 293 total cpu time spent up to now is 20.7 secs Computing kpt #: 294 total cpu time spent up to now is 20.8 secs Computing kpt #: 295 total cpu time spent up to now is 20.8 secs Computing kpt #: 296 total cpu time spent up to now is 20.9 secs Computing kpt #: 297 total cpu time spent up to now is 21.0 secs Computing kpt #: 298 total cpu time spent up to now is 21.1 secs Computing kpt #: 299 total cpu time spent up to now is 21.1 secs Computing kpt #: 300 total cpu time spent up to now is 21.2 secs Computing kpt #: 301 total cpu time spent up to now is 21.4 secs Computing kpt #: 302 total cpu time spent up to now is 21.5 secs Computing kpt #: 303 total cpu time spent up to now is 21.6 secs Computing kpt #: 304 total cpu time spent up to now is 21.8 secs Computing kpt #: 305 total cpu time spent up to now is 21.9 secs Computing kpt #: 306 total cpu time spent up to now is 21.9 secs Computing kpt #: 307 total cpu time spent up to now is 22.0 secs Computing kpt #: 308 total cpu time spent up to now is 22.1 secs Computing kpt #: 309 total cpu time spent up to now is 22.2 secs Computing kpt #: 310 total cpu time spent up to now is 22.2 secs Computing kpt #: 311 total cpu time spent up to now is 22.3 secs Computing kpt #: 312 total cpu time spent up to now is 22.4 secs Computing kpt #: 313 total cpu time spent up to now is 22.4 secs Computing kpt #: 314 total cpu time spent up to now is 22.5 secs Computing kpt #: 315 total cpu time spent up to now is 22.6 secs Computing kpt #: 316 total cpu time spent up to now is 22.7 secs Computing kpt #: 317 total cpu time spent up to now is 22.7 secs Computing kpt #: 318 total cpu time spent up to now is 22.8 secs Computing kpt #: 319 total cpu time spent up to now is 22.9 secs Computing kpt #: 320 total cpu time spent up to now is 22.9 secs Computing kpt #: 321 total cpu time spent up to now is 23.0 secs Computing kpt #: 322 total cpu time spent up to now is 23.1 secs Computing kpt #: 323 total cpu time spent up to now is 23.1 secs Computing kpt #: 324 total cpu time spent up to now is 23.2 secs Computing kpt #: 325 total cpu time spent up to now is 23.3 secs Computing kpt #: 326 total cpu time spent up to now is 23.4 secs Computing kpt #: 327 total cpu time spent up to now is 23.4 secs Computing kpt #: 328 total cpu time spent up to now is 23.5 secs Computing kpt #: 329 total cpu time spent up to now is 23.6 secs Computing kpt #: 330 total cpu time spent up to now is 23.6 secs Computing kpt #: 331 total cpu time spent up to now is 23.7 secs Computing kpt #: 332 total cpu time spent up to now is 23.8 secs Computing kpt #: 333 total cpu time spent up to now is 23.8 secs Computing kpt #: 334 total cpu time spent up to now is 23.9 secs Computing kpt #: 335 total cpu time spent up to now is 24.0 secs Computing kpt #: 336 total cpu time spent up to now is 24.0 secs Computing kpt #: 337 total cpu time spent up to now is 24.1 secs Computing kpt #: 338 total cpu time spent up to now is 24.1 secs Computing kpt #: 339 total cpu time spent up to now is 24.2 secs Computing kpt #: 340 total cpu time spent up to now is 24.3 secs Computing kpt #: 341 total cpu time spent up to now is 24.3 secs Computing kpt #: 342 total cpu time spent up to now is 24.4 secs Computing kpt #: 343 total cpu time spent up to now is 24.4 secs Computing kpt #: 344 total cpu time spent up to now is 24.5 secs Computing kpt #: 345 total cpu time spent up to now is 24.6 secs Computing kpt #: 346 total cpu time spent up to now is 24.6 secs Computing kpt #: 347 total cpu time spent up to now is 24.7 secs Computing kpt #: 348 total cpu time spent up to now is 24.7 secs Computing kpt #: 349 total cpu time spent up to now is 24.8 secs Computing kpt #: 350 total cpu time spent up to now is 24.8 secs Computing kpt #: 351 total cpu time spent up to now is 24.9 secs Computing kpt #: 352 total cpu time spent up to now is 25.0 secs Computing kpt #: 353 total cpu time spent up to now is 25.0 secs Computing kpt #: 354 total cpu time spent up to now is 25.1 secs Computing kpt #: 355 total cpu time spent up to now is 25.1 secs Computing kpt #: 356 total cpu time spent up to now is 25.2 secs Computing kpt #: 357 total cpu time spent up to now is 25.2 secs Computing kpt #: 358 total cpu time spent up to now is 25.3 secs Computing kpt #: 359 total cpu time spent up to now is 25.3 secs Computing kpt #: 360 total cpu time spent up to now is 25.4 secs Computing kpt #: 361 total cpu time spent up to now is 25.4 secs Computing kpt #: 362 total cpu time spent up to now is 25.5 secs Computing kpt #: 363 total cpu time spent up to now is 25.5 secs Computing kpt #: 364 total cpu time spent up to now is 25.6 secs Computing kpt #: 365 total cpu time spent up to now is 25.6 secs Computing kpt #: 366 total cpu time spent up to now is 25.7 secs Computing kpt #: 367 total cpu time spent up to now is 25.7 secs Computing kpt #: 368 total cpu time spent up to now is 25.8 secs Computing kpt #: 369 total cpu time spent up to now is 25.8 secs Computing kpt #: 370 total cpu time spent up to now is 25.9 secs Computing kpt #: 371 total cpu time spent up to now is 25.9 secs Computing kpt #: 372 total cpu time spent up to now is 26.0 secs Computing kpt #: 373 total cpu time spent up to now is 26.1 secs Computing kpt #: 374 total cpu time spent up to now is 26.2 secs Computing kpt #: 375 total cpu time spent up to now is 26.3 secs Computing kpt #: 376 total cpu time spent up to now is 26.4 secs Computing kpt #: 377 total cpu time spent up to now is 26.5 secs Computing kpt #: 378 total cpu time spent up to now is 26.7 secs Computing kpt #: 379 total cpu time spent up to now is 26.8 secs Computing kpt #: 380 total cpu time spent up to now is 26.9 secs Computing kpt #: 381 total cpu time spent up to now is 27.0 secs Computing kpt #: 382 total cpu time spent up to now is 27.1 secs Computing kpt #: 383 total cpu time spent up to now is 27.3 secs Computing kpt #: 384 total cpu time spent up to now is 27.4 secs Computing kpt #: 385 total cpu time spent up to now is 27.5 secs Computing kpt #: 386 total cpu time spent up to now is 27.5 secs Computing kpt #: 387 total cpu time spent up to now is 27.6 secs Computing kpt #: 388 total cpu time spent up to now is 27.7 secs Computing kpt #: 389 total cpu time spent up to now is 27.8 secs Computing kpt #: 390 total cpu time spent up to now is 27.9 secs Computing kpt #: 391 total cpu time spent up to now is 28.0 secs Computing kpt #: 392 total cpu time spent up to now is 28.1 secs Computing kpt #: 393 total cpu time spent up to now is 28.2 secs Computing kpt #: 394 total cpu time spent up to now is 28.3 secs Computing kpt #: 395 total cpu time spent up to now is 28.4 secs Computing kpt #: 396 total cpu time spent up to now is 28.4 secs Computing kpt #: 397 total cpu time spent up to now is 28.5 secs Computing kpt #: 398 total cpu time spent up to now is 28.6 secs Computing kpt #: 399 total cpu time spent up to now is 28.7 secs Computing kpt #: 400 total cpu time spent up to now is 28.7 secs Computing kpt #: 401 total cpu time spent up to now is 28.8 secs Computing kpt #: 402 total cpu time spent up to now is 28.9 secs Computing kpt #: 403 total cpu time spent up to now is 28.9 secs Computing kpt #: 404 total cpu time spent up to now is 29.0 secs Computing kpt #: 405 total cpu time spent up to now is 29.1 secs Computing kpt #: 406 total cpu time spent up to now is 29.1 secs Computing kpt #: 407 total cpu time spent up to now is 29.2 secs Computing kpt #: 408 total cpu time spent up to now is 29.2 secs Computing kpt #: 409 total cpu time spent up to now is 29.3 secs Computing kpt #: 410 total cpu time spent up to now is 29.4 secs Computing kpt #: 411 total cpu time spent up to now is 29.4 secs Computing kpt #: 412 total cpu time spent up to now is 29.5 secs Computing kpt #: 413 total cpu time spent up to now is 29.6 secs Computing kpt #: 414 total cpu time spent up to now is 29.6 secs Computing kpt #: 415 total cpu time spent up to now is 29.7 secs Computing kpt #: 416 total cpu time spent up to now is 29.8 secs Computing kpt #: 417 total cpu time spent up to now is 29.8 secs Computing kpt #: 418 total cpu time spent up to now is 29.9 secs Computing kpt #: 419 total cpu time spent up to now is 30.0 secs Computing kpt #: 420 total cpu time spent up to now is 30.1 secs Computing kpt #: 421 total cpu time spent up to now is 30.2 secs Computing kpt #: 422 total cpu time spent up to now is 30.3 secs Computing kpt #: 423 total cpu time spent up to now is 30.4 secs Computing kpt #: 424 total cpu time spent up to now is 30.5 secs Computing kpt #: 425 total cpu time spent up to now is 30.6 secs Computing kpt #: 426 total cpu time spent up to now is 30.7 secs Computing kpt #: 427 total cpu time spent up to now is 30.8 secs Computing kpt #: 428 total cpu time spent up to now is 30.9 secs Computing kpt #: 429 total cpu time spent up to now is 31.0 secs Computing kpt #: 430 total cpu time spent up to now is 31.1 secs Computing kpt #: 431 total cpu time spent up to now is 31.2 secs Computing kpt #: 432 total cpu time spent up to now is 31.3 secs Computing kpt #: 433 total cpu time spent up to now is 31.4 secs Computing kpt #: 434 total cpu time spent up to now is 31.5 secs Computing kpt #: 435 total cpu time spent up to now is 31.6 secs Computing kpt #: 436 total cpu time spent up to now is 31.7 secs Computing kpt #: 437 total cpu time spent up to now is 31.8 secs Computing kpt #: 438 total cpu time spent up to now is 31.9 secs Computing kpt #: 439 total cpu time spent up to now is 32.0 secs Computing kpt #: 440 total cpu time spent up to now is 32.1 secs Computing kpt #: 441 total cpu time spent up to now is 32.2 secs Computing kpt #: 442 total cpu time spent up to now is 32.3 secs Computing kpt #: 443 total cpu time spent up to now is 32.4 secs Computing kpt #: 444 total cpu time spent up to now is 32.5 secs Computing kpt #: 445 total cpu time spent up to now is 32.6 secs Computing kpt #: 446 total cpu time spent up to now is 32.8 secs Computing kpt #: 447 total cpu time spent up to now is 32.9 secs Computing kpt #: 448 total cpu time spent up to now is 33.1 secs Computing kpt #: 449 total cpu time spent up to now is 33.2 secs Computing kpt #: 450 total cpu time spent up to now is 33.4 secs Computing kpt #: 451 total cpu time spent up to now is 33.5 secs Computing kpt #: 452 total cpu time spent up to now is 33.7 secs Computing kpt #: 453 total cpu time spent up to now is 33.7 secs Computing kpt #: 454 total cpu time spent up to now is 33.9 secs Computing kpt #: 455 total cpu time spent up to now is 34.1 secs Computing kpt #: 456 total cpu time spent up to now is 34.3 secs Computing kpt #: 457 total cpu time spent up to now is 34.4 secs Computing kpt #: 458 total cpu time spent up to now is 34.5 secs Computing kpt #: 459 total cpu time spent up to now is 34.7 secs Computing kpt #: 460 total cpu time spent up to now is 34.8 secs Computing kpt #: 461 total cpu time spent up to now is 35.0 secs Computing kpt #: 462 total cpu time spent up to now is 35.1 secs ethr = 1.00E-07, avg # of iterations = 16.1 total cpu time spent up to now is 35.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1239 PWs) bands (ev): -1.3947 -1.3947 8.9172 8.9172 8.9434 8.9434 8.9866 8.9866 9.2225 9.2225 14.8601 14.8601 14.9261 14.9261 15.7136 15.7136 15.8000 15.8000 k = 0.0086 0.0050-0.0000 ( 1251 PWs) bands (ev): -1.3933 -1.3933 8.9148 8.9148 8.9414 8.9414 8.9880 8.9880 9.2207 9.2207 14.8611 14.8611 14.9270 14.9270 15.7050 15.7050 15.7913 15.7913 k = 0.0172 0.0100-0.0000 ( 1251 PWs) bands (ev): -1.3891 -1.3891 8.9055 8.9055 8.9376 8.9376 8.9922 8.9922 9.2153 9.2153 14.8632 14.8632 14.9306 14.9306 15.6798 15.6798 15.7664 15.7664 k = 0.0259 0.0149-0.0000 ( 1251 PWs) bands (ev): -1.3821 -1.3821 8.8861 8.8861 8.9352 8.9352 8.9992 8.9992 9.2064 9.2064 14.8647 14.8647 14.9384 14.9384 15.6390 15.6390 15.7281 15.7281 k = 0.0345 0.0199-0.0000 ( 1251 PWs) bands (ev): -1.3722 -1.3722 8.8566 8.8566 8.9344 8.9344 9.0090 9.0090 9.1941 9.1941 14.8638 14.8638 14.9522 14.9522 15.5839 15.5839 15.6802 15.6802 k = 0.0431 0.0249-0.0000 ( 1251 PWs) bands (ev): -1.3596 -1.3596 8.8179 8.8179 8.9345 8.9345 9.0214 9.0214 9.1784 9.1784 14.8596 14.8596 14.9727 14.9727 15.5165 15.5165 15.6266 15.6266 k = 0.0517 0.0299-0.0000 ( 1251 PWs) bands (ev): -1.3442 -1.3442 8.7707 8.7707 8.9351 8.9351 9.0365 9.0365 9.1596 9.1596 14.8522 14.8522 14.9992 14.9992 15.4387 15.4387 15.5703 15.5703 k = 0.0603 0.0348-0.0000 ( 1249 PWs) bands (ev): -1.3260 -1.3260 8.7157 8.7157 8.9358 8.9358 9.0540 9.0540 9.1379 9.1379 14.8421 14.8421 15.0308 15.0308 15.3530 15.3530 15.5132 15.5132 k = 0.0690 0.0398-0.0000 ( 1241 PWs) bands (ev): -1.3050 -1.3050 8.6532 8.6532 8.9367 8.9367 9.0734 9.0734 9.1138 9.1138 14.8298 14.8298 15.0662 15.0662 15.2625 15.2625 15.4567 15.4567 k = 0.0776 0.0448-0.0000 ( 1241 PWs) bands (ev): -1.2813 -1.2813 8.5839 8.5839 8.9375 8.9375 9.0820 9.0820 9.1000 9.1000 14.8153 14.8153 15.0993 15.0993 15.1742 15.1742 15.4019 15.4019 k = 0.0862 0.0498-0.0000 ( 1237 PWs) bands (ev): -1.2548 -1.2548 8.5081 8.5081 8.9381 8.9381 9.0548 9.0548 9.1217 9.1217 14.7989 14.7989 15.0571 15.0571 15.1620 15.1620 15.3497 15.3497 k = 0.0948 0.0547-0.0000 ( 1237 PWs) bands (ev): -1.2256 -1.2256 8.4263 8.4263 8.9383 8.9383 9.0234 9.0234 9.1474 9.1474 14.7805 14.7805 14.9626 14.9626 15.2028 15.2028 15.3016 15.3016 k = 0.1034 0.0597-0.0000 ( 1237 PWs) bands (ev): -1.1938 -1.1938 8.3390 8.3390 8.9376 8.9376 8.9905 8.9905 9.1749 9.1749 14.7594 14.7594 14.8662 14.8662 15.2343 15.2343 15.2714 15.2714 k = 0.1121 0.0647-0.0000 ( 1237 PWs) bands (ev): -1.1592 -1.1592 8.2467 8.2467 8.9329 8.9329 8.9593 8.9593 9.2037 9.2037 14.7300 14.7300 14.7772 14.7772 15.2055 15.2055 15.3069 15.3069 k = 0.1207 0.0697-0.0000 ( 1241 PWs) bands (ev): -1.1221 -1.1221 8.1497 8.1497 8.9095 8.9095 8.9450 8.9450 9.2335 9.2335 14.6606 14.6606 14.7288 14.7288 15.1688 15.1688 15.3549 15.3549 k = 0.1293 0.0747-0.0000 ( 1239 PWs) bands (ev): -1.0822 -1.0822 8.0485 8.0485 8.8731 8.8731 8.9417 8.9417 9.2640 9.2640 14.5713 14.5713 14.7019 14.7019 15.1355 15.1355 15.4033 15.4033 k = 0.1379 0.0796-0.0000 ( 1243 PWs) bands (ev): -1.0398 -1.0398 7.9436 7.9436 8.8338 8.8338 8.9396 8.9396 9.2947 9.2947 14.4831 14.4831 14.6765 14.6765 15.1065 15.1065 15.4502 15.4502 k = 0.1466 0.0846-0.0000 ( 1243 PWs) bands (ev): -0.9949 -0.9949 7.8352 7.8352 8.7932 8.7932 8.9373 8.9373 9.3254 9.3254 14.3987 14.3987 14.6508 14.6508 15.0823 15.0823 15.4943 15.4943 k = 0.1552 0.0896-0.0000 ( 1243 PWs) bands (ev): -0.9474 -0.9474 7.7237 7.7237 8.7517 8.7517 8.9345 8.9345 9.3555 9.3555 14.3193 14.3193 14.6245 14.6245 15.0630 15.0630 15.5344 15.5344 k = 0.1638 0.0946-0.0000 ( 1240 PWs) bands (ev): -0.8973 -0.8973 7.6094 7.6094 8.7096 8.7096 8.9311 8.9311 9.3846 9.3846 14.2458 14.2458 14.5975 14.5975 15.0488 15.0488 15.5694 15.5694 k = 0.1724 0.0995-0.0000 ( 1240 PWs) bands (ev): -0.8448 -0.8448 7.4927 7.4927 8.6671 8.6671 8.9269 8.9269 9.4123 9.4123 14.1789 14.1789 14.5699 14.5699 15.0397 15.0397 15.5982 15.5982 k = 0.1810 0.1045-0.0000 ( 1236 PWs) bands (ev): -0.7898 -0.7898 7.3737 7.3737 8.6243 8.6243 8.9219 8.9219 9.4381 9.4381 14.1194 14.1194 14.5418 14.5418 15.0357 15.0357 15.6199 15.6199 k = 0.1897 0.1095-0.0000 ( 1236 PWs) bands (ev): -0.7325 -0.7325 7.2528 7.2528 8.5814 8.5814 8.9161 8.9161 9.4614 9.4614 14.0680 14.0680 14.5132 14.5132 15.0368 15.0368 15.6336 15.6336 k = 0.1983 0.1145-0.0000 ( 1236 PWs) bands (ev): -0.6727 -0.6727 7.1302 7.1302 8.5387 8.5387 8.9095 8.9095 9.4820 9.4820 14.0251 14.0251 14.4842 14.4842 15.0431 15.0431 15.6389 15.6389 k = 0.2069 0.1195-0.0000 ( 1236 PWs) bands (ev): -0.6106 -0.6106 7.0060 7.0060 8.4961 8.4961 8.9021 8.9021 9.4993 9.4993 13.9916 13.9916 14.4549 14.4549 15.0545 15.0545 15.6354 15.6354 k = 0.2155 0.1244-0.0000 ( 1238 PWs) bands (ev): -0.5462 -0.5462 6.8806 6.8806 8.4539 8.4539 8.8938 8.8938 9.5130 9.5130 13.9677 13.9677 14.4253 14.4253 15.0708 15.0708 15.6233 15.6233 k = 0.2241 0.1294-0.0000 ( 1238 PWs) bands (ev): -0.4795 -0.4795 6.7539 6.7539 8.4121 8.4121 8.8848 8.8848 9.5228 9.5228 13.9539 13.9539 14.3957 14.3957 15.0919 15.0919 15.6028 15.6028 k = 0.2328 0.1344-0.0000 ( 1238 PWs) bands (ev): -0.4106 -0.4106 6.6263 6.6263 8.3710 8.3710 8.8749 8.8749 9.5284 9.5284 13.9506 13.9506 14.3660 14.3660 15.1178 15.1178 15.5746 15.5746 k = 0.2414 0.1394-0.0000 ( 1238 PWs) bands (ev): -0.3395 -0.3395 6.4978 6.4978 8.3304 8.3304 8.8644 8.8644 9.5297 9.5297 13.9580 13.9580 14.3364 14.3364 15.1482 15.1482 15.5393 15.5393 k = 0.2500 0.1443-0.0000 ( 1238 PWs) bands (ev): -0.2662 -0.2662 6.3686 6.3686 8.2907 8.2907 8.8532 8.8532 9.5266 9.5266 13.9760 13.9760 14.3069 14.3069 15.1829 15.1829 15.4978 15.4978 k = 0.2586 0.1493-0.0000 ( 1238 PWs) bands (ev): -0.1908 -0.1908 6.2387 6.2387 8.2518 8.2518 8.8413 8.8413 9.5193 9.5193 14.0048 14.0048 14.2777 14.2777 15.2217 15.2217 15.4512 15.4512 k = 0.2672 0.1543-0.0000 ( 1238 PWs) bands (ev): -0.1133 -0.1133 6.1084 6.1084 8.2138 8.2138 8.8289 8.8289 9.5078 9.5078 14.0441 14.0441 14.2487 14.2487 15.2641 15.2641 15.4004 15.4004 k = 0.2759 0.1593-0.0000 ( 1238 PWs) bands (ev): -0.0337 -0.0337 5.9777 5.9777 8.1768 8.1768 8.8160 8.8160 9.4924 9.4924 14.0936 14.0936 14.2202 14.2202 15.3081 15.3081 15.3482 15.3482 k = 0.2845 0.1642-0.0000 ( 1238 PWs) bands (ev): 0.0478 0.0478 5.8466 5.8466 8.1408 8.1408 8.8027 8.8027 9.4733 9.4733 14.1530 14.1530 14.1923 14.1923 15.2860 15.2860 15.3628 15.3628 k = 0.2931 0.1692-0.0000 ( 1234 PWs) bands (ev): 0.1314 0.1314 5.7153 5.7153 8.1059 8.1059 8.7891 8.7891 9.4510 9.4510 14.1641 14.1641 14.2226 14.2226 15.2279 15.2279 15.4145 15.4145 k = 0.3017 0.1742-0.0000 ( 1240 PWs) bands (ev): 0.2168 0.2168 5.5839 5.5839 8.0723 8.0723 8.7752 8.7752 9.4257 9.4257 14.1373 14.1373 14.3004 14.3004 15.1679 15.1679 15.4697 15.4697 k = 0.3103 0.1792-0.0000 ( 1240 PWs) bands (ev): 0.3042 0.3042 5.4523 5.4523 8.0398 8.0398 8.7612 8.7612 9.3981 9.3981 14.1109 14.1109 14.3868 14.3868 15.1074 15.1074 15.5273 15.5273 k = 0.3190 0.1842-0.0000 ( 1240 PWs) bands (ev): 0.3934 0.3934 5.3208 5.3208 8.0085 8.0085 8.7471 8.7471 9.3685 9.3685 14.0853 14.0853 14.4808 14.4808 15.0470 15.0470 15.5869 15.5869 k = 0.3276 0.1891-0.0000 ( 1240 PWs) bands (ev): 0.4844 0.4844 5.1893 5.1893 7.9785 7.9785 8.7330 8.7330 9.3373 9.3373 14.0605 14.0605 14.5816 14.5816 14.9875 14.9875 15.6480 15.6480 k = 0.3362 0.1941-0.0000 ( 1244 PWs) bands (ev): 0.5772 0.5772 5.0579 5.0579 7.9499 7.9499 8.7190 8.7190 9.3050 9.3050 14.0366 14.0366 14.6876 14.6876 14.9302 14.9302 15.7104 15.7104 k = 0.3448 0.1991-0.0000 ( 1242 PWs) bands (ev): 0.6717 0.6717 4.9268 4.9268 7.9226 7.9226 8.7051 8.7051 9.2720 9.2720 14.0135 14.0135 14.7900 14.7900 14.8836 14.8836 15.7735 15.7735 k = 0.3534 0.2041-0.0000 ( 1244 PWs) bands (ev): 0.7679 0.7679 4.7958 4.7958 7.8967 7.8967 8.6916 8.6916 9.2387 9.2387 13.9914 13.9914 14.7997 14.7997 14.9365 14.9365 15.8369 15.8369 k = 0.3621 0.2090-0.0000 ( 1242 PWs) bands (ev): 0.8658 0.8658 4.6651 4.6651 7.8721 7.8721 8.6784 8.6784 9.2055 9.2055 13.9703 13.9703 14.7511 14.7511 15.0538 15.0538 15.9003 15.9003 k = 0.3707 0.2140-0.0000 ( 1242 PWs) bands (ev): 0.9653 0.9653 4.5348 4.5348 7.8490 7.8490 8.6656 8.6656 9.1728 9.1728 13.9502 13.9502 14.7004 14.7004 15.1787 15.1787 15.9630 15.9630 k = 0.3793 0.2190-0.0000 ( 1248 PWs) bands (ev): 1.0662 1.0662 4.4049 4.4049 7.8273 7.8273 8.6532 8.6532 9.1409 9.1409 13.9313 13.9313 14.6513 14.6513 15.3069 15.3069 16.0247 16.0247 k = 0.3879 0.2240-0.0000 ( 1248 PWs) bands (ev): 1.1688 1.1688 4.2754 4.2754 7.8070 7.8070 8.6415 8.6415 9.1100 9.1100 13.9134 13.9134 14.6045 14.6045 15.4367 15.4367 16.0850 16.0850 k = 0.3966 0.2289-0.0000 ( 1248 PWs) bands (ev): 1.2727 1.2727 4.1464 4.1464 7.7883 7.7883 8.6303 8.6303 9.0804 9.0804 13.8968 13.8968 14.5605 14.5605 15.5668 15.5668 16.1433 16.1433 k = 0.4052 0.2339-0.0000 ( 1248 PWs) bands (ev): 1.3781 1.3781 4.0180 4.0180 7.7709 7.7709 8.6198 8.6198 9.0524 9.0524 13.8813 13.8813 14.5193 14.5193 15.6957 15.6957 16.1993 16.1993 k = 0.4138 0.2389-0.0000 ( 1252 PWs) bands (ev): 1.4848 1.4848 3.8903 3.8903 7.7551 7.7551 8.6101 8.6101 9.0261 9.0261 13.8671 13.8671 14.4813 14.4813 15.8221 15.8221 16.2526 16.2526 k = 0.4224 0.2439-0.0000 ( 1250 PWs) bands (ev): 1.5927 1.5927 3.7633 3.7633 7.7407 7.7407 8.6011 8.6011 9.0019 9.0019 13.8542 13.8542 14.4466 14.4466 15.9440 15.9440 16.3028 16.3028 k = 0.4310 0.2489-0.0000 ( 1252 PWs) bands (ev): 1.7018 1.7018 3.6371 3.6371 7.7279 7.7279 8.5929 8.5929 8.9798 8.9798 13.8425 13.8425 14.4152 14.4152 16.0597 16.0597 16.3496 16.3496 k = 0.4397 0.2538-0.0000 ( 1244 PWs) bands (ev): 1.8120 1.8120 3.5120 3.5120 7.7165 7.7165 8.5857 8.5857 8.9599 8.9599 13.8322 13.8322 14.3873 14.3873 16.1668 16.1668 16.3930 16.3930 k = 0.4483 0.2588-0.0000 ( 1244 PWs) bands (ev): 1.9229 1.9229 3.3879 3.3879 7.7067 7.7067 8.5793 8.5793 8.9425 8.9425 13.8232 13.8232 14.3629 14.3629 16.2627 16.2627 16.4333 16.4333 k = 0.4569 0.2638-0.0000 ( 1248 PWs) bands (ev): 2.0344 2.0344 3.2654 3.2654 7.6984 7.6984 8.5738 8.5738 8.9275 8.9275 13.8156 13.8156 14.3422 14.3422 16.3442 16.3442 16.4713 16.4713 k = 0.4655 0.2688-0.0000 ( 1248 PWs) bands (ev): 2.1459 2.1459 3.1448 3.1448 7.6915 7.6915 8.5693 8.5693 8.9152 8.9152 13.8093 13.8093 14.3251 14.3251 16.4077 16.4077 16.5086 16.5086 k = 0.4741 0.2737-0.0000 ( 1248 PWs) bands (ev): 2.2563 2.2563 3.0273 3.0273 7.6862 7.6862 8.5658 8.5658 8.9055 8.9055 13.8044 13.8044 14.3118 14.3118 16.4515 16.4515 16.5451 16.5451 k = 0.4828 0.2787-0.0000 ( 1256 PWs) bands (ev): 2.3627 2.3627 2.9159 2.9159 7.6824 7.6824 8.5633 8.5633 8.8986 8.8986 13.8009 13.8009 14.3023 14.3023 16.4783 16.4783 16.5766 16.5766 k = 0.4914 0.2837-0.0000 ( 1258 PWs) bands (ev): 2.4555 2.4555 2.8200 2.8200 7.6801 7.6801 8.5618 8.5618 8.8944 8.8944 13.7988 13.7988 14.2966 14.2966 16.4927 16.4927 16.5976 16.5976 k = 0.5000 0.2887-0.0000 ( 1254 PWs) bands (ev): 2.5003 2.5003 2.7743 2.7743 7.6794 7.6794 8.5612 8.5612 8.8930 8.8930 13.7981 13.7981 14.2947 14.2947 16.4972 16.4972 16.6049 16.6049 k = 0.5000 0.2887-0.0000 ( 1254 PWs) bands (ev): 2.5003 2.5003 2.7743 2.7743 7.6794 7.6794 8.5612 8.5612 8.8930 8.8930 13.7981 13.7981 14.2947 14.2947 16.4972 16.4972 16.6049 16.6049 k = 0.4951 0.2972-0.0000 ( 1254 PWs) bands (ev): 2.5018 2.5018 2.7750 2.7750 7.6807 7.6807 8.5162 8.5162 8.9376 8.9376 13.7335 13.7335 14.3615 14.3615 16.4876 16.4876 16.6006 16.6006 k = 0.4902 0.3057-0.0000 ( 1254 PWs) bands (ev): 2.5062 2.5062 2.7771 2.7771 7.6847 7.6847 8.4179 8.4179 9.0345 9.0345 13.5933 13.5933 14.5084 14.5084 16.4572 16.4572 16.5900 16.5900 k = 0.4853 0.3141-0.0000 ( 1246 PWs) bands (ev): 2.5137 2.5137 2.7806 2.7806 7.6913 7.6913 8.3012 8.3012 9.1490 9.1490 13.4290 13.4290 14.6840 14.6840 16.4048 16.4048 16.5772 16.5772 k = 0.4804 0.3226-0.0000 ( 1244 PWs) bands (ev): 2.5240 2.5240 2.7854 2.7854 7.7006 7.7006 8.1772 8.1772 9.2699 9.2699 13.2571 13.2571 14.8714 14.8714 16.3326 16.3326 16.5633 16.5633 k = 0.4755 0.3311-0.0000 ( 1244 PWs) bands (ev): 2.5374 2.5374 2.7916 2.7916 7.7125 7.7125 8.0496 8.0496 9.3938 9.3938 13.0833 13.0833 15.0653 15.0653 16.2447 16.2447 16.5478 16.5478 k = 0.4706 0.3396-0.0000 ( 1244 PWs) bands (ev): 2.5536 2.5536 2.7992 2.7992 7.7270 7.7270 7.9196 7.9196 9.5195 9.5195 12.9097 12.9097 15.2633 15.2633 16.1452 16.1452 16.5299 16.5299 k = 0.4657 0.3481-0.0000 ( 1248 PWs) bands (ev): 2.5727 2.5727 2.8083 2.8083 7.7440 7.7440 7.7881 7.7881 9.6465 9.6465 12.7373 12.7373 15.4644 15.4644 16.0373 16.0373 16.5087 16.5087 k = 0.4608 0.3566-0.0000 ( 1244 PWs) bands (ev): 2.5947 2.5947 2.8187 2.8187 7.6548 7.6548 7.7642 7.7642 9.7745 9.7745 12.5667 12.5667 15.6679 15.6679 15.9235 15.9235 16.4839 16.4839 k = 0.4559 0.3651-0.0000 ( 1244 PWs) bands (ev): 2.6195 2.6195 2.8305 2.8305 7.5207 7.5207 7.7866 7.7866 9.9035 9.9035 12.3984 12.3984 15.8057 15.8057 15.8735 15.8735 16.4550 16.4550 k = 0.4510 0.3736-0.0000 ( 1248 PWs) bands (ev): 2.6470 2.6470 2.8437 2.8437 7.3857 7.3857 7.8116 7.8116 10.0336 10.0336 12.2324 12.2324 15.6856 15.6856 16.0805 16.0805 16.4217 16.4217 k = 0.4461 0.3821-0.0000 ( 1252 PWs) bands (ev): 2.6772 2.6772 2.8584 2.8584 7.2499 7.2499 7.8393 7.8393 10.1648 10.1648 12.0690 12.0690 15.5642 15.5642 16.2883 16.2883 16.3845 16.3845 k = 0.4412 0.3906-0.0000 ( 1252 PWs) bands (ev): 2.7101 2.7101 2.8745 2.8745 7.1133 7.1133 7.8697 7.8697 10.2972 10.2972 11.9084 11.9084 15.4422 15.4422 16.3399 16.3399 16.5001 16.5001 k = 0.4363 0.3991-0.0000 ( 1244 PWs) bands (ev): 2.7455 2.7455 2.8921 2.8921 6.9763 6.9763 7.9026 7.9026 10.4309 10.4309 11.7507 11.7507 15.3205 15.3205 16.2928 16.2928 16.7104 16.7104 k = 0.4314 0.4075-0.0000 ( 1244 PWs) bands (ev): 2.7833 2.7833 2.9112 2.9112 6.8387 6.8387 7.9382 7.9382 10.5660 10.5660 11.5958 11.5958 15.1995 15.1995 16.2405 16.2405 16.9218 16.9218 k = 0.4265 0.4160-0.0000 ( 1244 PWs) bands (ev): 2.8234 2.8234 2.9319 2.9319 6.7008 6.7008 7.9763 7.9763 10.7025 10.7025 11.4441 11.4441 15.0797 15.0797 16.1835 16.1835 17.1338 17.1338 k = 0.4216 0.4245-0.0000 ( 1240 PWs) bands (ev): 2.8656 2.8656 2.9544 2.9544 6.5627 6.5627 8.0170 8.0170 10.8402 10.8402 11.2957 11.2957 14.9615 14.9615 16.1219 16.1219 17.3459 17.3459 k = 0.4167 0.4330-0.0000 ( 1240 PWs) bands (ev): 2.9093 2.9093 2.9791 2.9791 6.4246 6.4246 8.0603 8.0603 10.9778 10.9778 11.1521 11.1521 14.8452 14.8452 16.0560 16.0560 17.5579 17.5579 k = 0.4118 0.4415-0.0000 ( 1244 PWs) bands (ev): 2.9535 2.9535 3.0067 3.0067 6.2866 6.2866 8.1062 8.1062 11.0006 11.0006 11.1282 11.1282 14.7309 14.7309 15.9859 15.9859 17.7695 17.7695 k = 0.4069 0.4500-0.0000 ( 1252 PWs) bands (ev): 2.9960 2.9960 3.0396 3.0396 6.1488 6.1488 8.1547 8.1547 10.8646 10.8646 11.2677 11.2677 14.6190 14.6190 15.9121 15.9121 17.9803 17.9803 k = 0.4020 0.4585-0.0000 ( 1252 PWs) bands (ev): 3.0340 3.0340 3.0803 3.0803 6.0115 6.0115 8.2057 8.2057 10.7290 10.7290 11.4118 11.4118 14.5095 14.5095 15.8349 15.8349 18.1899 18.1899 k = 0.3971 0.4670-0.0000 ( 1248 PWs) bands (ev): 3.0679 3.0679 3.1282 3.1282 5.8749 5.8749 8.2592 8.2592 10.5963 10.5963 11.5577 11.5577 14.4027 14.4027 15.7546 15.7546 18.3978 18.3978 k = 0.3922 0.4755-0.0000 ( 1248 PWs) bands (ev): 3.1005 3.1005 3.1804 3.1804 5.7393 5.7393 8.3152 8.3152 10.4668 10.4668 11.7050 11.7050 14.2986 14.2986 15.6718 15.6718 18.6034 18.6034 k = 0.3873 0.4840-0.0000 ( 1244 PWs) bands (ev): 3.1333 3.1333 3.2350 3.2350 5.6050 5.6050 8.3738 8.3738 10.3406 10.3406 11.8535 11.8535 14.1974 14.1974 15.5869 15.5869 18.8061 18.8061 k = 0.3824 0.4924-0.0000 ( 1244 PWs) bands (ev): 3.1669 3.1669 3.2909 3.2909 5.4724 5.4724 8.4349 8.4349 10.2177 10.2177 12.0028 12.0028 14.0992 14.0992 15.5004 15.5004 19.0051 19.0051 k = 0.3775 0.5009-0.0000 ( 1244 PWs) bands (ev): 3.2016 3.2016 3.3475 3.3475 5.3420 5.3420 8.4984 8.4984 10.0982 10.0982 12.1524 12.1524 14.0040 14.0040 15.4131 15.4131 19.1995 19.1995 k = 0.3725 0.5094-0.0000 ( 1244 PWs) bands (ev): 3.2375 3.2375 3.4038 3.4038 5.2147 5.2147 8.5645 8.5645 9.9821 9.9821 12.3018 12.3018 13.9120 13.9120 15.3257 15.3257 19.3882 19.3882 k = 0.3676 0.5179-0.0000 ( 1239 PWs) bands (ev): 3.2747 3.2747 3.4589 3.4589 5.0915 5.0915 8.6329 8.6329 9.8695 9.8695 12.4501 12.4501 13.8233 13.8233 15.2393 15.2393 19.5700 19.5700 k = 0.3627 0.5264-0.0000 ( 1243 PWs) bands (ev): 3.3132 3.3132 3.5112 3.5112 4.9737 4.9737 8.7038 8.7038 9.7604 9.7604 12.5962 12.5962 13.7379 13.7379 15.1550 15.1550 19.7434 19.7434 k = 0.3578 0.5349-0.0000 ( 1243 PWs) bands (ev): 3.3530 3.3530 3.5588 3.5588 4.8634 4.8634 8.7771 8.7771 9.6548 9.6548 12.7386 12.7386 13.6559 13.6559 15.0746 15.0746 19.9066 19.9066 k = 0.3529 0.5434-0.0000 ( 1243 PWs) bands (ev): 3.3940 3.3940 3.5988 3.5988 4.7638 4.7638 8.8528 8.8528 9.5526 9.5526 12.8751 12.8751 13.5773 13.5773 15.0001 15.0001 20.0577 20.0577 k = 0.3480 0.5519-0.0000 ( 1241 PWs) bands (ev): 3.4359 3.4359 3.6271 3.6271 4.6789 4.6789 8.9308 8.9308 9.4541 9.4541 13.0028 13.0028 13.5025 13.5025 14.9344 14.9344 20.1945 20.1945 k = 0.3431 0.5604-0.0000 ( 1241 PWs) bands (ev): 3.4782 3.4782 3.6395 3.6395 4.6138 4.6138 9.0112 9.0112 9.3591 9.3591 13.1175 13.1175 13.4317 13.4317 14.8813 14.8813 20.3144 20.3144 k = 0.3382 0.5689-0.0000 ( 1247 PWs) bands (ev): 3.5184 3.5184 3.6334 3.6334 4.5733 4.5733 9.0936 9.0936 9.2679 9.2679 13.2126 13.2126 13.3667 13.3667 14.8457 14.8457 20.4140 20.4140 k = 0.3333 0.5774-0.0000 ( 1251 PWs) bands (ev): 3.5418 3.5418 3.6213 3.6213 4.5600 4.5600 9.1688 9.1688 9.1898 9.1898 13.2642 13.2642 13.3264 13.3264 14.8327 14.8327 20.4731 20.4731 k = 0.3333 0.5774-0.0000 ( 1251 PWs) bands (ev): 3.5418 3.5418 3.6213 3.6213 4.5600 4.5600 9.1688 9.1688 9.1898 9.1898 13.2642 13.2642 13.3264 13.3264 14.8327 14.8327 20.4731 20.4731 k = 0.3284 0.5687-0.0000 ( 1247 PWs) bands (ev): 3.5086 3.5086 3.6440 3.6440 4.5726 4.5726 9.0930 9.0930 9.2686 9.2686 13.2250 13.2250 13.3527 13.3527 14.8473 14.8473 20.4228 20.4228 k = 0.3234 0.5601-0.0000 ( 1243 PWs) bands (ev): 3.4357 3.4357 3.6887 3.6887 4.6073 4.6073 9.0114 9.0114 9.3592 9.3592 13.1696 13.1696 13.3685 13.3685 14.8923 14.8923 20.3525 20.3525 k = 0.3184 0.5515-0.0000 ( 1237 PWs) bands (ev): 3.3447 3.3447 3.7392 3.7392 4.6587 4.6587 8.9332 8.9332 9.4523 9.4523 13.1158 13.1158 13.3572 13.3572 14.9660 14.9660 20.2801 20.2801 k = 0.3134 0.5429-0.0000 ( 1233 PWs) bands (ev): 3.2428 3.2428 3.7925 3.7925 4.7224 4.7224 8.8587 8.8587 9.5476 9.5476 13.0650 13.0650 13.3213 13.3213 15.0642 15.0642 20.2070 20.2070 k = 0.3085 0.5343-0.0000 ( 1229 PWs) bands (ev): 3.1340 3.1340 3.8479 3.8479 4.7953 4.7953 8.7878 8.7878 9.6452 9.6452 13.0177 13.0177 13.2658 13.2658 15.1812 15.1812 20.1335 20.1335 k = 0.3035 0.5256-0.0000 ( 1229 PWs) bands (ev): 3.0208 3.0208 3.9052 3.9052 4.8750 4.8750 8.7206 8.7206 9.7450 9.7450 12.9739 12.9739 13.1956 13.1956 15.3117 15.3117 20.0597 20.0597 k = 0.2985 0.5170-0.0000 ( 1229 PWs) bands (ev): 2.9048 2.9048 3.9642 3.9642 4.9601 4.9601 8.6571 8.6571 9.8468 9.8468 12.9335 12.9335 13.1148 13.1148 15.4512 15.4512 19.9859 19.9859 k = 0.2935 0.5084-0.0000 ( 1229 PWs) bands (ev): 2.7872 2.7872 4.0250 4.0250 5.0493 5.0493 8.5972 8.5972 9.9508 9.9508 12.8961 12.8961 13.0268 13.0268 15.5960 15.5960 19.9121 19.9121 k = 0.2886 0.4998-0.0000 ( 1233 PWs) bands (ev): 2.6688 2.6688 4.0874 4.0874 5.1420 5.1420 8.5409 8.5409 10.0567 10.0567 12.8598 12.8598 12.9357 12.9357 15.7432 15.7432 19.8385 19.8385 k = 0.2836 0.4912-0.0000 ( 1237 PWs) bands (ev): 2.5501 2.5501 4.1515 4.1515 5.2375 5.2375 8.4883 8.4883 10.1646 10.1646 12.8095 12.8095 12.8584 12.8584 15.8905 15.8905 19.7653 19.7653 k = 0.2786 0.4826-0.0000 ( 1237 PWs) bands (ev): 2.4314 2.4314 4.2173 4.2173 5.3355 5.3355 8.4393 8.4393 10.2743 10.2743 12.7203 12.7203 12.8208 12.8208 16.0359 16.0359 19.6924 19.6924 k = 0.2736 0.4739-0.0000 ( 1237 PWs) bands (ev): 2.3132 2.3132 4.2848 4.2848 5.4356 5.4356 8.3939 8.3939 10.3859 10.3859 12.6191 12.6191 12.7970 12.7970 16.1774 16.1774 19.6201 19.6201 k = 0.2687 0.4653-0.0000 ( 1233 PWs) bands (ev): 2.1956 2.1956 4.3540 4.3540 5.5376 5.5376 8.3521 8.3521 10.4993 10.4993 12.5149 12.5149 12.7785 12.7785 16.3133 16.3133 19.5484 19.5484 k = 0.2637 0.4567-0.0000 ( 1237 PWs) bands (ev): 2.0789 2.0789 4.4248 4.4248 5.6411 5.6411 8.3138 8.3138 10.6143 10.6143 12.4094 12.4094 12.7643 12.7643 16.4418 16.4418 19.4774 19.4774 k = 0.2587 0.4481-0.0000 ( 1231 PWs) bands (ev): 1.9631 1.9631 4.4973 4.4973 5.7461 5.7461 8.2791 8.2791 10.7309 10.7309 12.3033 12.3033 12.7540 12.7540 16.5611 16.5611 19.4072 19.4072 k = 0.2537 0.4395-0.0000 ( 1231 PWs) bands (ev): 1.8484 1.8484 4.5715 4.5715 5.8523 5.8523 8.2478 8.2478 10.8491 10.8491 12.1971 12.1971 12.7476 12.7476 16.6693 16.6693 19.3378 19.3378 k = 0.2488 0.4309-0.0000 ( 1229 PWs) bands (ev): 1.7350 1.7350 4.6474 4.6474 5.9595 5.9595 8.2200 8.2200 10.9686 10.9686 12.0910 12.0910 12.7449 12.7449 16.7646 16.7646 19.2688 19.2688 k = 0.2438 0.4222-0.0000 ( 1229 PWs) bands (ev): 1.6229 1.6229 4.7250 4.7250 6.0676 6.0676 8.1957 8.1957 11.0894 11.0894 11.9855 11.9855 12.7458 12.7458 16.8448 16.8448 19.1983 19.1983 k = 0.2388 0.4136-0.0000 ( 1227 PWs) bands (ev): 1.5121 1.5121 4.8042 4.8042 6.1765 6.1765 8.1747 8.1747 11.2112 11.2112 11.8807 11.8807 12.7504 12.7504 16.9081 16.9081 19.1104 19.1104 k = 0.2338 0.4050-0.0000 ( 1231 PWs) bands (ev): 1.4028 1.4028 4.8851 4.8851 6.2859 6.2859 8.1571 8.1571 11.3338 11.3338 11.7772 11.7772 12.7586 12.7586 16.9525 16.9525 18.9912 18.9912 k = 0.2289 0.3964-0.0000 ( 1235 PWs) bands (ev): 1.2950 1.2950 4.9676 4.9676 6.3957 6.3957 8.1427 8.1427 11.4557 11.4557 11.6762 11.6762 12.7705 12.7705 16.9764 16.9764 18.8649 18.8649 k = 0.2239 0.3878-0.0000 ( 1237 PWs) bands (ev): 1.1887 1.1887 5.0518 5.0518 6.5057 6.5057 8.1316 8.1316 11.5444 11.5444 11.6104 11.6104 12.7858 12.7858 16.9787 16.9787 18.7374 18.7374 k = 0.2189 0.3792-0.0000 ( 1237 PWs) bands (ev): 1.0841 1.0841 5.1376 5.1376 6.6159 6.6159 8.1237 8.1237 11.4638 11.4638 11.7158 11.7158 12.8047 12.8047 16.9592 16.9592 18.6097 18.6097 k = 0.2139 0.3705-0.0000 ( 1241 PWs) bands (ev): 0.9811 0.9811 5.2251 5.2251 6.7260 6.7260 8.1190 8.1190 11.3659 11.3659 11.8403 11.8403 12.8270 12.8270 16.9186 16.9186 18.4823 18.4823 k = 0.2090 0.3619-0.0000 ( 1241 PWs) bands (ev): 0.8798 0.8798 5.3142 5.3142 6.8357 6.8357 8.1173 8.1173 11.2681 11.2681 11.9665 11.9665 12.8528 12.8528 16.8584 16.8584 18.3552 18.3552 k = 0.2040 0.3533-0.0000 ( 1237 PWs) bands (ev): 0.7803 0.7803 5.4049 5.4049 6.9451 6.9451 8.1187 8.1187 11.1715 11.1715 12.0933 12.0933 12.8819 12.8819 16.7810 16.7810 18.2288 18.2288 k = 0.1990 0.3447-0.0000 ( 1237 PWs) bands (ev): 0.6825 0.6825 5.4971 5.4971 7.0537 7.0537 8.1230 8.1230 11.0762 11.0762 12.2202 12.2202 12.9144 12.9144 16.6894 16.6894 18.1030 18.1030 k = 0.1940 0.3361-0.0000 ( 1243 PWs) bands (ev): 0.5866 0.5866 5.5908 5.5908 7.1614 7.1614 8.1301 8.1301 10.9824 10.9824 12.3470 12.3470 12.9503 12.9503 16.5866 16.5866 17.9781 17.9781 k = 0.1891 0.3275-0.0000 ( 1243 PWs) bands (ev): 0.4925 0.4925 5.6861 5.6861 7.2681 7.2681 8.1401 8.1401 10.8903 10.8903 12.4734 12.4734 12.9893 12.9893 16.4757 16.4757 17.8541 17.8541 k = 0.1841 0.3188-0.0000 ( 1247 PWs) bands (ev): 0.4004 0.4004 5.7827 5.7827 7.3734 7.3734 8.1528 8.1528 10.7998 10.7998 12.5991 12.5991 13.0317 13.0317 16.3594 16.3594 17.7313 17.7313 k = 0.1791 0.3102-0.0000 ( 1247 PWs) bands (ev): 0.3101 0.3101 5.8808 5.8808 7.4771 7.4771 8.1682 8.1682 10.7111 10.7111 12.7239 12.7239 13.0772 13.0772 16.2402 16.2402 17.6096 17.6096 k = 0.1741 0.3016-0.0000 ( 1243 PWs) bands (ev): 0.2219 0.2219 5.9803 5.9803 7.5789 7.5789 8.1860 8.1860 10.6241 10.6241 12.8475 12.8475 13.1259 13.1259 16.1202 16.1202 17.4893 17.4893 k = 0.1692 0.2930-0.0000 ( 1243 PWs) bands (ev): 0.1356 0.1356 6.0811 6.0811 7.6786 7.6786 8.2064 8.2064 10.5390 10.5390 12.9694 12.9694 13.1777 13.1777 16.0011 16.0011 17.3703 17.3703 k = 0.1642 0.2844-0.0000 ( 1245 PWs) bands (ev): 0.0513 0.0513 6.1830 6.1830 7.7759 7.7759 8.2291 8.2291 10.4558 10.4558 13.0891 13.0891 13.2330 13.2330 15.8846 15.8846 17.2529 17.2529 k = 0.1592 0.2757-0.0000 ( 1245 PWs) bands (ev): -0.0309 -0.0309 6.2862 6.2862 7.8704 7.8704 8.2541 8.2541 10.3745 10.3745 13.2057 13.2057 13.2922 13.2922 15.7718 15.7718 17.1370 17.1370 k = 0.1542 0.2671-0.0000 ( 1245 PWs) bands (ev): -0.1110 -0.1110 6.3904 6.3904 7.9619 7.9619 8.2812 8.2812 10.2951 10.2951 13.3149 13.3149 13.3593 13.3593 15.6640 15.6640 17.0227 17.0227 k = 0.1493 0.2585-0.0000 ( 1245 PWs) bands (ev): -0.1890 -0.1890 6.4955 6.4955 8.0501 8.0501 8.3104 8.3104 10.2177 10.2177 13.4008 13.4008 13.4496 13.4496 15.5621 15.5621 16.9101 16.9101 k = 0.1443 0.2499-0.0000 ( 1243 PWs) bands (ev): -0.2648 -0.2648 6.6016 6.6016 8.1346 8.1346 8.3416 8.3416 10.1424 10.1424 13.4713 13.4713 13.5550 13.5550 15.4669 15.4669 16.7994 16.7994 k = 0.1393 0.2413-0.0000 ( 1237 PWs) bands (ev): -0.3384 -0.3384 6.7083 6.7083 8.2151 8.2151 8.3747 8.3747 10.0690 10.0690 13.5410 13.5410 13.6603 13.6603 15.3791 15.3791 16.6905 16.6905 k = 0.1343 0.2327-0.0000 ( 1237 PWs) bands (ev): -0.4098 -0.4098 6.8157 6.8157 8.2913 8.2913 8.4097 8.4097 9.9978 9.9978 13.6124 13.6124 13.7627 13.7627 15.2994 15.2994 16.5835 16.5835 k = 0.1294 0.2240-0.0000 ( 1233 PWs) bands (ev): -0.4790 -0.4790 6.9236 6.9236 8.3624 8.3624 8.4467 8.4467 9.9286 9.9286 13.6860 13.6860 13.8614 13.8614 15.2282 15.2282 16.4786 16.4786 k = 0.1244 0.2154-0.0000 ( 1233 PWs) bands (ev): -0.5459 -0.5459 7.0317 7.0317 8.4279 8.4279 8.4862 8.4862 9.8616 9.8616 13.7618 13.7618 13.9559 13.9559 15.1660 15.1660 16.3758 16.3758 k = 0.1194 0.2068-0.0000 ( 1233 PWs) bands (ev): -0.6104 -0.6104 7.1400 7.1400 8.4864 8.4864 8.5290 8.5290 9.7967 9.7967 13.8397 13.8397 14.0459 14.0459 15.1131 15.1131 16.2752 16.2752 k = 0.1144 0.1982-0.0000 ( 1233 PWs) bands (ev): -0.6727 -0.6727 7.2483 7.2483 8.5372 8.5372 8.5757 8.5757 9.7340 9.7340 13.9197 13.9197 14.1311 14.1311 15.0698 15.0698 16.1770 16.1770 k = 0.1095 0.1896-0.0000 ( 1233 PWs) bands (ev): -0.7325 -0.7325 7.3562 7.3562 8.5826 8.5826 8.6237 8.6237 9.6735 9.6735 14.0017 14.0017 14.2113 14.2113 15.0361 15.0361 16.0812 16.0812 k = 0.1045 0.1810-0.0000 ( 1231 PWs) bands (ev): -0.7899 -0.7899 7.4636 7.4636 8.6253 8.6253 8.6699 8.6699 9.6153 9.6153 14.0856 14.0856 14.2865 14.2865 15.0122 15.0122 15.9880 15.9880 k = 0.0995 0.1723-0.0000 ( 1235 PWs) bands (ev): -0.8449 -0.8449 7.5702 7.5702 8.6669 8.6669 8.7128 8.7128 9.5593 9.5593 14.1712 14.1712 14.3566 14.3566 14.9980 14.9980 15.8974 15.8974 k = 0.0945 0.1637-0.0000 ( 1235 PWs) bands (ev): -0.8975 -0.8975 7.6758 7.6758 8.7076 8.7076 8.7519 8.7519 9.5056 9.5056 14.2583 14.2583 14.4217 14.4217 14.9933 14.9933 15.8097 15.8097 k = 0.0896 0.1551-0.0000 ( 1237 PWs) bands (ev): -0.9475 -0.9475 7.7800 7.7800 8.7472 8.7472 8.7874 8.7874 9.4543 9.4543 14.3466 14.3466 14.4820 14.4820 14.9978 14.9978 15.7250 15.7250 k = 0.0846 0.1465-0.0000 ( 1237 PWs) bands (ev): -0.9951 -0.9951 7.8824 7.8824 8.7849 8.7849 8.8202 8.8202 9.4054 9.4054 14.4354 14.4354 14.5381 14.5381 15.0112 15.0112 15.6434 15.6434 k = 0.0796 0.1379-0.0000 ( 1241 PWs) bands (ev): -1.0400 -1.0400 7.9828 7.9828 8.8186 8.8186 8.8523 8.8523 9.3589 9.3589 14.5229 14.5229 14.5918 14.5918 15.0331 15.0331 15.5652 15.5652 k = 0.0746 0.1293-0.0000 ( 1241 PWs) bands (ev): -1.0824 -1.0824 8.0807 8.0807 8.8462 8.8462 8.8858 8.8858 9.3148 9.3148 14.6010 14.6010 14.6511 14.6511 15.0628 15.0628 15.4905 15.4905 k = 0.0697 0.1206-0.0000 ( 1237 PWs) bands (ev): -1.1222 -1.1222 8.1757 8.1757 8.8678 8.8678 8.9209 8.9209 9.2734 9.2734 14.6561 14.6561 14.7296 14.7296 15.0997 15.0997 15.4197 15.4197 k = 0.0647 0.1120-0.0000 ( 1237 PWs) bands (ev): -1.1594 -1.1594 8.2673 8.2673 8.8846 8.8846 8.9562 8.9562 9.2344 9.2344 14.6965 14.6965 14.8189 14.8189 15.1429 15.1429 15.3531 15.3531 k = 0.0597 0.1034-0.0000 ( 1237 PWs) bands (ev): -1.1939 -1.1939 8.3552 8.3552 8.8977 8.8977 8.9909 8.9909 9.1982 9.1982 14.7301 14.7301 14.9107 14.9107 15.1904 15.1904 15.2923 15.2923 k = 0.0547 0.0948-0.0000 ( 1237 PWs) bands (ev): -1.2258 -1.2258 8.4387 8.4387 8.9080 8.9080 9.0242 9.0242 9.1646 9.1646 14.7592 14.7592 15.0023 15.0023 15.2179 15.2179 15.2615 15.2615 k = 0.0498 0.0862-0.0000 ( 1241 PWs) bands (ev): -1.2549 -1.2549 8.5173 8.5173 8.9158 8.9158 9.0557 9.0557 9.1339 9.1339 14.7842 14.7842 15.0892 15.0892 15.1783 15.1783 15.3107 15.3107 k = 0.0448 0.0776-0.0000 ( 1241 PWs) bands (ev): -1.2813 -1.2813 8.5906 8.5906 8.9217 8.9217 9.0844 9.0844 9.1068 9.1068 14.8057 14.8057 15.1115 15.1115 15.1985 15.1985 15.3712 15.3712 k = 0.0398 0.0689-0.0000 ( 1245 PWs) bands (ev): -1.3051 -1.3051 8.6579 8.6579 8.9260 8.9260 9.0796 9.0796 9.1137 9.1137 14.8238 14.8238 15.0726 15.0726 15.2818 15.2818 15.4344 15.4344 k = 0.0348 0.0603-0.0000 ( 1249 PWs) bands (ev): -1.3260 -1.3260 8.7188 8.7188 8.9290 8.9290 9.0578 9.0578 9.1379 9.1379 14.8387 14.8387 15.0343 15.0343 15.3662 15.3662 15.4985 15.4985 k = 0.0299 0.0517-0.0000 ( 1249 PWs) bands (ev): -1.3442 -1.3442 8.7727 8.7727 8.9310 8.9310 9.0387 9.0387 9.1596 9.1596 14.8504 14.8504 15.0009 15.0009 15.4464 15.4464 15.5618 15.5618 k = 0.0249 0.0431-0.0000 ( 1251 PWs) bands (ev): -1.3596 -1.3596 8.8190 8.8190 8.9323 8.9323 9.0225 9.0225 9.1784 9.1784 14.8588 14.8588 14.9734 14.9734 15.5202 15.5202 15.6226 15.6226 k = 0.0199 0.0345-0.0000 ( 1251 PWs) bands (ev): -1.3722 -1.3722 8.8572 8.8572 8.9334 8.9334 9.0094 9.0094 9.1941 9.1941 14.8635 14.8635 14.9525 14.9525 15.5853 15.5853 15.6788 15.6788 k = 0.0149 0.0259-0.0000 ( 1251 PWs) bands (ev): -1.3821 -1.3821 8.8863 8.8863 8.9349 8.9349 8.9993 8.9993 9.2064 9.2064 14.8647 14.8647 14.9385 14.9385 15.6393 15.6393 15.7278 15.7278 k = 0.0100 0.0172-0.0000 ( 1251 PWs) bands (ev): -1.3891 -1.3891 8.9055 8.9055 8.9376 8.9376 8.9922 8.9922 9.2153 9.2153 14.8632 14.8632 14.9306 14.9306 15.6798 15.6798 15.7664 15.7664 k = 0.0050 0.0086-0.0000 ( 1251 PWs) bands (ev): -1.3933 -1.3933 8.9148 8.9148 8.9414 8.9414 8.9880 8.9880 9.2207 9.2207 14.8611 14.8611 14.9270 14.9270 15.7050 15.7050 15.7913 15.7913 k = 0.0000 0.0000 0.0000 ( 1239 PWs) bands (ev): -1.3947 -1.3947 8.9172 8.9172 8.9434 8.9434 8.9866 8.9866 9.2225 9.2225 14.8601 14.8601 14.9261 14.9261 15.7136 15.7136 15.8000 15.8000 k = 0.0000 0.0000 0.0000 ( 1239 PWs) bands (ev): -1.3947 -1.3947 8.9172 8.9172 8.9434 8.9434 8.9866 8.9866 9.2225 9.2225 14.8601 14.8601 14.9261 14.9261 15.7136 15.7136 15.8000 15.8000 k = 0.0000 0.0000 0.0100 ( 1251 PWs) bands (ev): -1.3932 -1.3932 8.9185 8.9185 8.9345 8.9345 8.9447 8.9447 9.2737 9.2737 14.8489 14.8489 14.9147 14.9147 15.7099 15.7099 15.7964 15.7964 k = 0.0000 0.0000 0.0199 ( 1251 PWs) bands (ev): -1.3886 -1.3886 8.8321 8.8321 8.9223 8.9223 8.9485 8.9485 9.3736 9.3736 14.8159 14.8159 14.8814 14.8814 15.6989 15.6989 15.7855 15.7855 k = 0.0000 0.0000 0.0299 ( 1251 PWs) bands (ev): -1.3809 -1.3809 8.7166 8.7166 8.9286 8.9286 8.9548 8.9548 9.4850 9.4850 14.7636 14.7636 14.8285 14.8285 15.6807 15.6807 15.7675 15.7675 k = 0.0000 0.0000 0.0399 ( 1251 PWs) bands (ev): -1.3701 -1.3701 8.5963 8.5963 8.9374 8.9374 8.9636 8.9636 9.5996 9.5996 14.6949 14.6949 14.7591 14.7591 15.6555 15.6555 15.7423 15.7423 k = 0.0000 0.0000 0.0498 ( 1245 PWs) bands (ev): -1.3563 -1.3563 8.4735 8.4735 8.9488 8.9488 8.9750 8.9750 9.7151 9.7151 14.6131 14.6131 14.6765 14.6765 15.6235 15.6235 15.7103 15.7103 k = 0.0000 0.0000 0.0598 ( 1239 PWs) bands (ev): -1.3395 -1.3395 8.3490 8.3490 8.9627 8.9627 8.9889 8.9889 9.8310 9.8310 14.5214 14.5214 14.5839 14.5839 15.5847 15.5847 15.6716 15.6716 k = 0.0000 0.0000 0.0698 ( 1239 PWs) bands (ev): -1.3197 -1.3197 8.2232 8.2232 8.9791 8.9791 9.0052 9.0052 9.9467 9.9467 14.4223 14.4223 14.4838 14.4838 15.5396 15.5396 15.6263 15.6263 k = 0.0000 0.0000 0.0798 ( 1239 PWs) bands (ev): -1.2970 -1.2970 8.0965 8.0965 8.9980 8.9980 9.0241 9.0241 10.0622 10.0622 14.3181 14.3181 14.3785 14.3785 15.4882 15.4882 15.5747 15.5747 k = 0.0000 0.0000 0.0897 ( 1251 PWs) bands (ev): -1.2714 -1.2714 7.9689 7.9689 9.0194 9.0194 9.0454 9.0454 10.1773 10.1773 14.2104 14.2104 14.2697 14.2697 15.4310 15.4310 15.5171 15.5171 k = 0.0000 0.0000 0.0997 ( 1251 PWs) bands (ev): -1.2430 -1.2430 7.8407 7.8407 9.0433 9.0433 9.0693 9.0693 10.2922 10.2922 14.1007 14.1007 14.1589 14.1589 15.3680 15.3680 15.4538 15.4538 k = 0.0000 0.0000 0.1097 ( 1257 PWs) bands (ev): -1.2118 -1.2118 7.7119 7.7119 9.0697 9.0697 9.0955 9.0955 10.4067 10.4067 13.9901 13.9901 14.0471 14.0471 15.2998 15.2998 15.3851 15.3851 k = 0.0000 0.0000 0.1196 ( 1257 PWs) bands (ev): -1.1778 -1.1778 7.5826 7.5826 9.0985 9.0985 9.1243 9.1243 10.5210 10.5210 13.8793 13.8793 13.9353 13.9353 15.2264 15.2264 15.3113 15.3113 k = 0.0000 0.0000 0.1296 ( 1257 PWs) bands (ev): -1.1412 -1.1412 7.4531 7.4531 9.1297 9.1297 9.1554 9.1554 10.6349 10.6349 13.7692 13.7692 13.8239 13.8239 15.1484 15.1484 15.2328 15.2328 k = 0.0000 0.0000 0.1396 ( 1257 PWs) bands (ev): -1.1020 -1.1020 7.3234 7.3234 9.1633 9.1633 9.1889 9.1889 10.7486 10.7486 13.6601 13.6601 13.7138 13.7138 15.0660 15.0660 15.1499 15.1499 k = 0.0000 0.0000 0.1495 ( 1257 PWs) bands (ev): -1.0603 -1.0603 7.1936 7.1936 9.1993 9.1993 9.2248 9.2248 10.8620 10.8620 13.5526 13.5526 13.6052 13.6052 14.9795 14.9795 15.0629 15.0629 k = 0.0000 0.0000 0.1595 ( 1239 PWs) bands (ev): -1.0163 -1.0163 7.0640 7.0640 9.2377 9.2377 9.2631 9.2631 10.9752 10.9752 13.4471 13.4471 13.4985 13.4985 14.8893 14.8893 14.9721 14.9721 k = 0.0000 0.0000 0.1695 ( 1239 PWs) bands (ev): -0.9699 -0.9699 6.9346 6.9346 9.2785 9.2785 9.3037 9.3037 11.0880 11.0880 13.3438 13.3438 13.3940 13.3940 14.7958 14.7958 14.8780 14.8780 k = 0.0000 0.0000 0.1795 ( 1239 PWs) bands (ev): -0.9214 -0.9214 6.8057 6.8057 9.3215 9.3215 9.3465 9.3465 11.2005 11.2005 13.2430 13.2430 13.2921 13.2921 14.6992 14.6992 14.7809 14.7809 k = 0.0000 0.0000 0.1894 ( 1239 PWs) bands (ev): -0.8709 -0.8709 6.6773 6.6773 9.3668 9.3668 9.3917 9.3917 11.3127 11.3127 13.1449 13.1449 13.1928 13.1928 14.5998 14.5998 14.6810 14.6810 k = 0.0000 0.0000 0.1994 ( 1239 PWs) bands (ev): -0.8184 -0.8184 6.5496 6.5496 9.4143 9.4143 9.4390 9.4390 11.4243 11.4243 13.0496 13.0496 13.0964 13.0964 14.4980 14.4980 14.5788 14.5788 k = 0.0000 0.0000 0.2094 ( 1239 PWs) bands (ev): -0.7642 -0.7642 6.4229 6.4229 9.4640 9.4640 9.4884 9.4884 11.5353 11.5353 12.9574 12.9574 13.0030 13.0030 14.3942 14.3942 14.4745 14.4745 k = 0.0000 0.0000 0.2193 ( 1239 PWs) bands (ev): -0.7084 -0.7084 6.2973 6.2973 9.5158 9.5158 9.5400 9.5400 11.6457 11.6457 12.8684 12.8684 12.9128 12.9128 14.2886 14.2886 14.3685 14.3685 k = 0.0000 0.0000 0.2293 ( 1239 PWs) bands (ev): -0.6512 -0.6512 6.1731 6.1731 9.5697 9.5697 9.5936 9.5936 11.7551 11.7551 12.7828 12.7828 12.8259 12.8259 14.1815 14.1815 14.2610 14.2610 k = 0.0000 0.0000 0.2393 ( 1227 PWs) bands (ev): -0.5927 -0.5927 6.0505 6.0505 9.6257 9.6257 9.6492 9.6492 11.8633 11.8633 12.7007 12.7007 12.7423 12.7423 14.0732 14.0732 14.1525 14.1525 k = 0.0000 0.0000 0.2492 ( 1227 PWs) bands (ev): -0.5333 -0.5333 5.9296 5.9296 9.6835 9.6835 9.7066 9.7066 11.9701 11.9701 12.6223 12.6223 12.6621 12.6621 13.9641 13.9641 14.0431 14.0431 k = 0.0000 0.0000 0.2592 ( 1227 PWs) bands (ev): -0.4730 -0.4730 5.8108 5.8108 9.7432 9.7432 9.7659 9.7659 12.0747 12.0747 12.5482 12.5482 12.5855 12.5855 13.8544 13.8544 13.9333 13.9333 k = 0.0000 0.0000 0.2692 ( 1227 PWs) bands (ev): -0.4122 -0.4122 5.6944 5.6944 9.8047 9.8047 9.8268 9.8268 12.1758 12.1758 12.4794 12.4794 12.5125 12.5125 13.7444 13.7444 13.8232 13.8232 k = 0.0000 0.0000 0.2791 ( 1239 PWs) bands (ev): -0.3511 -0.3511 5.5806 5.5806 9.8677 9.8677 9.8893 9.8893 12.2672 12.2672 12.4220 12.4220 12.4431 12.4431 13.6345 13.6345 13.7132 13.7132 k = 0.0000 0.0000 0.2891 ( 1239 PWs) bands (ev): -0.2901 -0.2901 5.4697 5.4697 9.9323 9.9323 9.9532 9.9532 12.3037 12.3037 12.3775 12.3775 12.4210 12.4210 13.5249 13.5249 13.6037 13.6037 k = 0.0000 0.0000 0.2991 ( 1239 PWs) bands (ev): -0.2294 -0.2294 5.3621 5.3621 9.9981 9.9981 10.0184 10.0184 12.2628 12.2628 12.3156 12.3156 12.4983 12.4983 13.4159 13.4159 13.4950 13.4950 k = 0.0000 0.0000 0.3091 ( 1251 PWs) bands (ev): -0.1694 -0.1694 5.2582 5.2582 10.0651 10.0651 10.0845 10.0845 12.2104 12.2104 12.2575 12.2575 12.5880 12.5880 13.3080 13.3080 13.3874 13.3874 k = 0.0000 0.0000 0.3190 ( 1251 PWs) bands (ev): -0.1105 -0.1105 5.1583 5.1583 10.1330 10.1330 10.1514 10.1514 12.1588 12.1588 12.2032 12.2032 12.6770 12.6770 13.2015 13.2015 13.2813 13.2813 k = 0.0000 0.0000 0.3290 ( 1251 PWs) bands (ev): -0.0530 -0.0530 5.0629 5.0629 10.2015 10.2015 10.2188 10.2188 12.1102 12.1102 12.1528 12.1528 12.7631 12.7631 13.0967 13.0967 13.1772 13.1772 k = 0.0000 0.0000 0.3390 ( 1251 PWs) bands (ev): 0.0026 0.0026 4.9723 4.9723 10.2702 10.2702 10.2863 10.2863 12.0650 12.0650 12.1063 12.1063 12.8451 12.8451 12.9943 12.9943 13.0755 13.0755 k = 0.0000 0.0000 0.3489 ( 1251 PWs) bands (ev): 0.0557 0.0557 4.8872 4.8872 10.3387 10.3387 10.3534 10.3534 12.0235 12.0235 12.0638 12.0638 12.8947 12.8947 12.9226 12.9226 12.9769 12.9769 k = 0.0000 0.0000 0.3589 ( 1251 PWs) bands (ev): 0.1061 0.1061 4.8080 4.8080 10.4065 10.4065 10.4196 10.4196 11.9858 11.9858 12.0251 12.0251 12.7986 12.7986 12.8819 12.8819 12.9947 12.9947 k = 0.0000 0.0000 0.3689 ( 1245 PWs) bands (ev): 0.1530 0.1530 4.7352 4.7352 10.4728 10.4728 10.4841 10.4841 11.9519 11.9519 11.9905 11.9905 12.7067 12.7067 12.7913 12.7913 13.0610 13.0610 k = 0.0000 0.0000 0.3788 ( 1245 PWs) bands (ev): 0.1960 0.1960 4.6693 4.6693 10.5369 10.5369 10.5461 10.5461 11.9220 11.9220 11.9598 11.9598 12.6200 12.6200 12.7062 12.7062 13.1210 13.1210 k = 0.0000 0.0000 0.3888 ( 1239 PWs) bands (ev): 0.2347 0.2347 4.6108 4.6108 10.5975 10.5975 10.6046 10.6046 11.8960 11.8960 11.9331 11.9331 12.5397 12.5397 12.6275 12.6275 13.1742 13.1742 k = 0.0000 0.0000 0.3988 ( 1239 PWs) bands (ev): 0.2684 0.2684 4.5603 4.5603 10.6534 10.6534 10.6582 10.6582 11.8739 11.8739 11.9103 11.9103 12.4672 12.4672 12.5568 12.5568 13.2200 13.2200 k = 0.0000 0.0000 0.4087 ( 1233 PWs) bands (ev): 0.2967 0.2967 4.5183 4.5183 10.7030 10.7030 10.7055 10.7055 11.8559 11.8559 11.8916 11.8916 12.4040 12.4040 12.4953 12.4953 13.2581 13.2581 k = 0.0000 0.0000 0.4187 ( 1233 PWs) bands (ev): 0.3192 0.3192 4.4851 4.4851 10.7445 10.7445 10.7449 10.7449 11.8418 11.8418 11.8770 11.8770 12.3519 12.3519 12.4450 12.4450 13.2882 13.2882 k = 0.0000 0.0000 0.4287 ( 1227 PWs) bands (ev): 0.3356 0.3356 4.4611 4.4611 10.7746 10.7746 10.7760 10.7760 11.8318 11.8318 11.8665 11.8665 12.3130 12.3130 12.4074 12.4074 13.3099 13.3099 k = 0.0000 0.0000 0.4387 ( 1228 PWs) bands (ev): 0.3455 0.3455 4.4466 4.4466 10.7931 10.7931 10.7958 10.7958 11.8257 11.8257 11.8601 11.8601 12.2888 12.2888 12.3842 12.3842 13.3230 13.3230 k = 0.0000 0.0000 0.4486 ( 1228 PWs) bands (ev): 0.3488 0.3488 4.4417 4.4417 10.7994 10.7994 10.8025 10.8025 11.8237 11.8237 11.8580 11.8580 12.2805 12.2805 12.3763 12.3763 13.3273 13.3273 k = 0.0000 0.0000 0.4486 ( 1228 PWs) bands (ev): 0.3488 0.3488 4.4417 4.4417 10.7994 10.7994 10.8025 10.8025 11.8237 11.8237 11.8580 11.8580 12.2805 12.2805 12.3763 12.3763 13.3273 13.3273 k = 0.0086 0.0050 0.4486 ( 1228 PWs) bands (ev): 0.3494 0.3494 4.4438 4.4438 10.7794 10.7794 10.7833 10.7833 11.8434 11.8434 11.8769 11.8769 12.2789 12.2789 12.3747 12.3747 13.3285 13.3285 k = 0.0172 0.0100 0.4486 ( 1228 PWs) bands (ev): 0.3509 0.3509 4.4501 4.4501 10.7206 10.7206 10.7323 10.7323 11.8981 11.8981 11.9298 11.9298 12.2724 12.2724 12.3720 12.3720 13.3321 13.3321 k = 0.0259 0.0149 0.4486 ( 1230 PWs) bands (ev): 0.3536 0.3536 4.4605 4.4605 10.6324 10.6324 10.6572 10.6572 11.9785 11.9785 12.0085 12.0085 12.2571 12.2571 12.3725 12.3725 13.3380 13.3380 k = 0.0345 0.0199 0.4486 ( 1230 PWs) bands (ev): 0.3572 0.3572 4.4750 4.4750 10.5239 10.5239 10.5660 10.5660 12.0746 12.0746 12.1035 12.1035 12.2325 12.2325 12.3802 12.3802 13.3463 13.3463 k = 0.0431 0.0249 0.4486 ( 1234 PWs) bands (ev): 0.3619 0.3619 4.4936 4.4936 10.4017 10.4017 10.4645 10.4645 12.1588 12.1588 12.1869 12.1869 12.2413 12.2413 12.3958 12.3958 13.3570 13.3570 k = 0.0517 0.0299 0.4486 ( 1238 PWs) bands (ev): 0.3677 0.3677 4.5164 4.5164 10.2701 10.2701 10.3568 10.3568 12.1236 12.1236 12.2913 12.2913 12.3492 12.3492 12.4208 12.4208 13.3701 13.3701 k = 0.0603 0.0348 0.4486 ( 1238 PWs) bands (ev): 0.3745 0.3745 4.5431 4.5431 10.1320 10.1320 10.2455 10.2455 12.0644 12.0644 12.3985 12.3985 12.4374 12.4374 12.4923 12.4923 13.3855 13.3855 k = 0.0690 0.0398 0.4486 ( 1242 PWs) bands (ev): 0.3823 0.3823 4.5739 4.5739 9.9891 9.9891 10.1324 10.1324 11.9959 11.9959 12.4646 12.4646 12.5193 12.5193 12.6235 12.6235 13.4034 13.4034 k = 0.0776 0.0448 0.4486 ( 1244 PWs) bands (ev): 0.3912 0.3912 4.6086 4.6086 9.8427 9.8427 10.0184 10.0184 11.9202 11.9202 12.5040 12.5040 12.6280 12.6280 12.7633 12.7633 13.4236 13.4236 k = 0.0862 0.0498 0.4486 ( 1244 PWs) bands (ev): 0.4012 0.4012 4.6471 4.6471 9.6937 9.6937 9.9045 9.9045 11.8386 11.8386 12.5456 12.5456 12.7370 12.7370 12.9070 12.9070 13.4463 13.4463 k = 0.0948 0.0547 0.4486 ( 1240 PWs) bands (ev): 0.4122 0.4122 4.6895 4.6895 9.5429 9.5429 9.7911 9.7911 11.7521 11.7521 12.5911 12.5911 12.8446 12.8446 13.0534 13.0534 13.4715 13.4715 k = 0.1034 0.0597 0.4486 ( 1244 PWs) bands (ev): 0.4243 0.4243 4.7356 4.7356 9.3906 9.3906 9.6786 9.6786 11.6617 11.6617 12.6408 12.6408 12.9502 12.9502 13.2015 13.2015 13.4995 13.4995 k = 0.1121 0.0647 0.4486 ( 1244 PWs) bands (ev): 0.4375 0.4375 4.7854 4.7854 9.2375 9.2375 9.5674 9.5674 11.5680 11.5680 12.6945 12.6945 13.0534 13.0534 13.3500 13.3500 13.5310 13.5310 k = 0.1207 0.0697 0.4486 ( 1244 PWs) bands (ev): 0.4517 0.4517 4.8387 4.8387 9.0837 9.0837 9.4576 9.4576 11.4718 11.4718 12.7524 12.7524 13.1543 13.1543 13.4921 13.4921 13.5727 13.5727 k = 0.1293 0.0747 0.4486 ( 1244 PWs) bands (ev): 0.4670 0.4670 4.8954 4.8954 8.9297 8.9297 9.3495 9.3495 11.3738 11.3738 12.8144 12.8144 13.2525 13.2525 13.5777 13.5777 13.6741 13.6741 k = 0.1379 0.0796 0.4486 ( 1248 PWs) bands (ev): 0.4833 0.4833 4.9555 4.9555 8.7756 8.7756 9.2431 9.2431 11.2744 11.2744 12.8803 12.8803 13.3480 13.3480 13.6206 13.6206 13.8213 13.8213 k = 0.1466 0.0846 0.4486 ( 1244 PWs) bands (ev): 0.5007 0.5007 5.0188 5.0188 8.6217 8.6217 9.1386 9.1386 11.1743 11.1743 12.9502 12.9502 13.4407 13.4407 13.6608 13.6608 13.9741 13.9741 k = 0.1552 0.0896 0.4486 ( 1244 PWs) bands (ev): 0.5192 0.5192 5.0852 5.0852 8.4682 8.4682 9.0360 9.0360 11.0739 11.0739 13.0240 13.0240 13.5305 13.5305 13.7025 13.7025 14.1285 14.1285 k = 0.1638 0.0946 0.4486 ( 1244 PWs) bands (ev): 0.5387 0.5387 5.1545 5.1545 8.3154 8.3154 8.9355 8.9355 10.9736 10.9736 13.1016 13.1016 13.6166 13.6166 13.7469 13.7469 14.2833 14.2833 k = 0.1724 0.0995 0.4486 ( 1246 PWs) bands (ev): 0.5593 0.5593 5.2266 5.2266 8.1632 8.1632 8.8371 8.8371 10.8738 10.8738 13.1830 13.1830 13.6982 13.6982 13.7953 13.7953 14.4383 14.4383 k = 0.1810 0.1045 0.4486 ( 1252 PWs) bands (ev): 0.5809 0.5809 5.3013 5.3013 8.0120 8.0120 8.7409 8.7409 10.7749 10.7749 13.2680 13.2680 13.7726 13.7726 13.8503 13.8503 14.5931 14.5931 k = 0.1897 0.1095 0.4486 ( 1252 PWs) bands (ev): 0.6037 0.6037 5.3784 5.3784 7.8619 7.8619 8.6470 8.6470 10.6771 10.6771 13.3565 13.3565 13.8377 13.8377 13.9143 13.9143 14.7475 14.7475 k = 0.1983 0.1145 0.4486 ( 1252 PWs) bands (ev): 0.6274 0.6274 5.4579 5.4579 7.7130 7.7130 8.5552 8.5552 10.5809 10.5809 13.4485 13.4485 13.8950 13.8950 13.9857 13.9857 14.9012 14.9012 k = 0.2069 0.1195 0.4486 ( 1252 PWs) bands (ev): 0.6522 0.6522 5.5393 5.5393 7.5655 7.5655 8.4658 8.4658 10.4864 10.4864 13.5439 13.5439 13.9487 13.9487 14.0604 14.0604 15.0540 15.0540 k = 0.2155 0.1244 0.4486 ( 1252 PWs) bands (ev): 0.6780 0.6780 5.6226 5.6226 7.4194 7.4194 8.3788 8.3788 10.3939 10.3939 13.6425 13.6425 14.0013 14.0013 14.1360 14.1360 15.2057 15.2057 k = 0.2241 0.1294 0.4486 ( 1252 PWs) bands (ev): 0.7049 0.7049 5.7075 5.7075 7.2750 7.2750 8.2941 8.2941 10.3037 10.3037 13.7443 13.7443 14.0538 14.0538 14.2114 14.2114 15.3559 15.3559 k = 0.2328 0.1344 0.4486 ( 1248 PWs) bands (ev): 0.7327 0.7327 5.7937 5.7937 7.1323 7.1323 8.2118 8.2118 10.2160 10.2160 13.8490 13.8490 14.1067 14.1067 14.2863 14.2863 15.5045 15.5045 k = 0.2414 0.1394 0.4486 ( 1244 PWs) bands (ev): 0.7616 0.7616 5.8810 5.8810 6.9914 6.9914 8.1319 8.1319 10.1310 10.1310 13.9565 13.9565 14.1601 14.1601 14.3605 14.3605 15.6513 15.6513 k = 0.2500 0.1443 0.4486 ( 1244 PWs) bands (ev): 0.7914 0.7914 5.9691 5.9691 6.8526 6.8526 8.0545 8.0545 10.0489 10.0489 14.0667 14.0667 14.2140 14.2140 14.4341 14.4341 15.7959 15.7959 k = 0.2586 0.1493 0.4486 ( 1244 PWs) bands (ev): 0.8221 0.8221 6.0575 6.0575 6.7159 6.7159 7.9796 7.9796 9.9699 9.9699 14.1791 14.1791 14.2683 14.2683 14.5072 14.5072 15.9381 15.9381 k = 0.2672 0.1543 0.4486 ( 1236 PWs) bands (ev): 0.8538 0.8538 6.1459 6.1459 6.5816 6.5816 7.9071 7.9071 9.8943 9.8943 14.2924 14.2924 14.3243 14.3243 14.5798 14.5798 16.0776 16.0776 k = 0.2759 0.1593 0.4486 ( 1236 PWs) bands (ev): 0.8863 0.8863 6.2333 6.2333 6.4504 6.4504 7.8372 7.8372 9.8223 9.8223 14.3739 14.3739 14.4141 14.4141 14.6521 14.6521 16.2143 16.2143 k = 0.2845 0.1642 0.4486 ( 1234 PWs) bands (ev): 0.9196 0.9196 6.2965 6.2965 6.3453 6.3453 7.7698 7.7698 9.7539 9.7539 14.4293 14.4293 14.5316 14.5316 14.7243 14.7243 16.3478 16.3478 k = 0.2931 0.1692 0.4486 ( 1238 PWs) bands (ev): 0.9537 0.9537 6.1875 6.1875 6.4140 6.4140 7.7049 7.7049 9.6895 9.6895 14.4835 14.4835 14.6511 14.6511 14.7969 14.7969 16.4778 16.4778 k = 0.3017 0.1742 0.4486 ( 1234 PWs) bands (ev): 0.9886 0.9886 6.0638 6.0638 6.4986 6.4986 7.6426 7.6426 9.6293 9.6293 14.5369 14.5369 14.7707 14.7707 14.8707 14.8707 16.6041 16.6041 k = 0.3103 0.1792 0.4486 ( 1234 PWs) bands (ev): 1.0241 1.0241 5.9420 5.9420 6.5824 6.5824 7.5828 7.5828 9.5734 9.5734 14.5896 14.5896 14.8861 14.8861 14.9499 14.9499 16.7266 16.7266 k = 0.3190 0.1842 0.4486 ( 1234 PWs) bands (ev): 1.0601 1.0601 5.8230 5.8230 6.6642 6.6642 7.5256 7.5256 9.5219 9.5219 14.6412 14.6412 14.9843 14.9843 15.0469 15.0469 16.8448 16.8448 k = 0.3276 0.1891 0.4486 ( 1236 PWs) bands (ev): 1.0967 1.0967 5.7069 5.7069 6.7434 6.7434 7.4711 7.4711 9.4752 9.4752 14.6917 14.6917 15.0638 15.0638 15.1632 15.1632 16.9587 16.9587 k = 0.3362 0.1941 0.4486 ( 1236 PWs) bands (ev): 1.1337 1.1337 5.5939 5.5939 6.8197 6.8197 7.4191 7.4191 9.4333 9.4333 14.7408 14.7408 15.1372 15.1372 15.2857 15.2857 17.0680 17.0680 k = 0.3448 0.1991 0.4486 ( 1232 PWs) bands (ev): 1.1709 1.1709 5.4843 5.4843 6.8924 6.8924 7.3697 7.3697 9.3964 9.3964 14.7883 14.7883 15.2085 15.2085 15.4098 15.4098 17.1724 17.1724 k = 0.3534 0.2041 0.4486 ( 1230 PWs) bands (ev): 1.2083 1.2083 5.3782 5.3782 6.9613 6.9613 7.3230 7.3230 9.3645 9.3645 14.8339 14.8339 15.2790 15.2790 15.5339 15.5339 17.2718 17.2718 k = 0.3621 0.2090 0.4486 ( 1222 PWs) bands (ev): 1.2457 1.2457 5.2758 5.2758 7.0259 7.0259 7.2789 7.2789 9.3376 9.3376 14.8774 14.8774 15.3489 15.3489 15.6573 15.6573 17.3661 17.3661 k = 0.3707 0.2140 0.4486 ( 1226 PWs) bands (ev): 1.2829 1.2829 5.1773 5.1773 7.0859 7.0859 7.2376 7.2376 9.3158 9.3158 14.9188 14.9188 15.4182 15.4182 15.7793 15.7793 17.4551 17.4551 k = 0.3793 0.2190 0.4486 ( 1226 PWs) bands (ev): 1.3198 1.3198 5.0829 5.0829 7.1407 7.1407 7.1991 7.1991 9.2989 9.2989 14.9577 14.9577 15.4868 15.4868 15.8991 15.8991 17.5386 17.5386 k = 0.3879 0.2240 0.4486 ( 1218 PWs) bands (ev): 1.3561 1.3561 4.9930 4.9930 7.1610 7.1610 7.1929 7.1929 9.2867 9.2867 14.9940 14.9940 15.5547 15.5547 16.0162 16.0162 17.6165 17.6165 k = 0.3966 0.2289 0.4486 ( 1214 PWs) bands (ev): 1.3916 1.3916 4.9077 4.9077 7.1284 7.1284 7.2372 7.2372 9.2788 9.2788 15.0277 15.0277 15.6216 15.6216 16.1299 16.1299 17.6888 17.6888 k = 0.4052 0.2339 0.4486 ( 1214 PWs) bands (ev): 1.4260 1.4260 4.8273 4.8273 7.0976 7.0976 7.2772 7.2772 9.2749 9.2749 15.0586 15.0586 15.6871 15.6871 16.2392 16.2392 17.7553 17.7553 k = 0.4138 0.2389 0.4486 ( 1218 PWs) bands (ev): 1.4591 1.4591 4.7522 4.7522 7.0695 7.0695 7.3123 7.3123 9.2745 9.2745 15.0866 15.0866 15.7510 15.7510 16.3435 16.3435 17.8159 17.8159 k = 0.4224 0.2439 0.4486 ( 1222 PWs) bands (ev): 1.4905 1.4905 4.6827 4.6827 7.0440 7.0440 7.3428 7.3428 9.2768 9.2768 15.1118 15.1118 15.8128 15.8128 16.4419 16.4419 17.8705 17.8705 k = 0.4310 0.2489 0.4486 ( 1222 PWs) bands (ev): 1.5199 1.5199 4.6191 4.6191 7.0212 7.0212 7.3688 7.3688 9.2814 9.2814 15.1341 15.1341 15.8718 15.8718 16.5333 16.5333 17.9188 17.9189 k = 0.4397 0.2538 0.4486 ( 1226 PWs) bands (ev): 1.5470 1.5470 4.5618 4.5618 7.0010 7.0010 7.3907 7.3907 9.2875 9.2875 15.1535 15.1535 15.9274 15.9274 16.6170 16.6170 17.9601 17.9601 k = 0.4483 0.2588 0.4486 ( 1230 PWs) bands (ev): 1.5714 1.5714 4.5112 4.5112 6.9835 6.9835 7.4088 7.4088 9.2945 9.2945 15.1701 15.1701 15.9788 15.9788 16.6920 16.6920 17.9905 17.9905 k = 0.4569 0.2638 0.4486 ( 1226 PWs) bands (ev): 1.5928 1.5928 4.4677 4.4677 6.9687 6.9687 7.4234 7.4234 9.3016 9.3016 15.1840 15.1840 16.0251 16.0251 16.7573 16.7573 17.9874 17.9874 k = 0.4655 0.2688 0.4486 ( 1226 PWs) bands (ev): 1.6109 1.6109 4.4315 4.4315 6.9566 6.9566 7.4349 7.4349 9.3084 9.3084 15.1952 15.1952 16.0651 16.0651 16.8121 16.8121 17.9497 17.9497 k = 0.4741 0.2737 0.4486 ( 1226 PWs) bands (ev): 1.6252 1.6252 4.4030 4.4030 6.9472 6.9472 7.4435 7.4435 9.3142 9.3142 15.2039 15.2039 16.0978 16.0978 16.8556 16.8556 17.9126 17.9126 k = 0.4828 0.2787 0.4486 ( 1226 PWs) bands (ev): 1.6357 1.6357 4.3824 4.3824 6.9405 6.9405 7.4494 7.4494 9.3186 9.3186 15.2100 15.2100 16.1221 16.1221 16.8871 16.8871 17.8842 17.8842 k = 0.4914 0.2837 0.4486 ( 1230 PWs) bands (ev): 1.6421 1.6421 4.3700 4.3700 6.9364 6.9364 7.4530 7.4530 9.3214 9.3214 15.2136 15.2136 16.1370 16.1370 16.9062 16.9062 17.8665 17.8665 k = 0.5000 0.2887 0.4486 ( 1232 PWs) bands (ev): 1.6442 1.6442 4.3658 4.3658 6.9351 6.9351 7.4541 7.4541 9.3224 9.3224 15.2148 15.2148 16.1421 16.1421 16.9126 16.9126 17.8605 17.8605 k = 0.5000 0.2887 0.4486 ( 1232 PWs) bands (ev): 1.6442 1.6442 4.3658 4.3658 6.9351 6.9351 7.4541 7.4541 9.3224 9.3224 15.2148 15.2148 16.1421 16.1421 16.9126 16.9126 17.8605 17.8605 k = 0.4951 0.2972 0.4486 ( 1232 PWs) bands (ev): 1.6452 1.6452 4.3643 4.3643 6.9335 6.9335 7.4562 7.4562 9.3215 9.3215 15.2154 15.2154 16.1463 16.1463 16.9140 16.9140 17.8607 17.8607 k = 0.4902 0.3057 0.4486 ( 1228 PWs) bands (ev): 1.6484 1.6484 4.3598 4.3598 6.9289 6.9289 7.4624 7.4624 9.3188 9.3188 15.2172 15.2172 16.1588 16.1588 16.9181 16.9181 17.8611 17.8611 k = 0.4853 0.3141 0.4486 ( 1228 PWs) bands (ev): 1.6536 1.6536 4.3522 4.3522 6.9212 6.9212 7.4726 7.4726 9.3143 9.3143 15.2202 15.2202 16.1794 16.1794 16.9249 16.9249 17.8618 17.8618 k = 0.4804 0.3226 0.4486 ( 1228 PWs) bands (ev): 1.6609 1.6609 4.3416 4.3416 6.9106 6.9106 7.4870 7.4870 9.3081 9.3081 15.2243 15.2243 16.2078 16.2078 16.9344 16.9344 17.8627 17.8627 k = 0.4755 0.3311 0.4486 ( 1228 PWs) bands (ev): 1.6703 1.6703 4.3280 4.3280 6.8973 6.8973 7.5053 7.5053 9.3001 9.3001 15.2296 15.2296 16.2437 16.2437 16.9466 16.9466 17.8639 17.8639 k = 0.4706 0.3396 0.4486 ( 1232 PWs) bands (ev): 1.6818 1.6818 4.3113 4.3113 6.8815 6.8815 7.5275 7.5275 9.2904 9.2904 15.2360 15.2360 16.2865 16.2865 16.9615 16.9615 17.8652 17.8652 k = 0.4657 0.3481 0.4486 ( 1236 PWs) bands (ev): 1.6954 1.6954 4.2916 4.2916 6.8633 6.8633 7.5535 7.5535 9.2792 9.2792 15.2435 15.2435 16.3355 16.3355 16.9790 16.9790 17.8667 17.8667 k = 0.4608 0.3566 0.4486 ( 1232 PWs) bands (ev): 1.7110 1.7110 4.2688 4.2688 6.8432 6.8432 7.5831 7.5831 9.2664 9.2664 15.2521 15.2521 16.3901 16.3901 16.9992 16.9992 17.8683 17.8683 k = 0.4559 0.3651 0.4486 ( 1228 PWs) bands (ev): 1.7288 1.7288 4.2430 4.2430 6.8213 6.8213 7.6164 7.6164 9.2521 9.2521 15.2618 15.2618 16.4494 16.4494 17.0220 17.0220 17.8699 17.8699 k = 0.4510 0.3736 0.4486 ( 1228 PWs) bands (ev): 1.7486 1.7486 4.2142 4.2142 6.7980 6.7980 7.6529 7.6529 9.2365 9.2365 15.2724 15.2724 16.5124 16.5124 17.0474 17.0474 17.8716 17.8716 k = 0.4461 0.3821 0.4486 ( 1228 PWs) bands (ev): 1.7705 1.7705 4.1824 4.1824 6.7735 6.7735 7.6927 7.6927 9.2196 9.2196 15.2840 15.2840 16.5781 16.5781 17.0754 17.0754 17.8732 17.8732 k = 0.4412 0.3906 0.4486 ( 1228 PWs) bands (ev): 1.7945 1.7945 4.1476 4.1476 6.7482 6.7482 7.7354 7.7354 9.2014 9.2014 15.2965 15.2965 16.6455 16.6455 17.1059 17.1059 17.8747 17.8747 k = 0.4363 0.3991 0.4486 ( 1232 PWs) bands (ev): 1.8206 1.8206 4.1098 4.1098 6.7224 6.7224 7.7809 7.7809 9.1822 9.1822 15.3098 15.3098 16.7135 16.7135 17.1389 17.1389 17.8761 17.8761 k = 0.4314 0.4075 0.4486 ( 1232 PWs) bands (ev): 1.8488 1.8488 4.0692 4.0692 6.6963 6.6963 7.8288 7.8288 9.1621 9.1621 15.3239 15.3239 16.7810 16.7810 17.1744 17.1744 17.8772 17.8772 k = 0.4265 0.4160 0.4486 ( 1236 PWs) bands (ev): 1.8790 1.8790 4.0258 4.0258 6.6702 6.6702 7.8790 7.8790 9.1411 9.1411 15.3387 15.3387 16.8473 16.8473 17.2123 17.2123 17.8780 17.8780 k = 0.4216 0.4245 0.4486 ( 1236 PWs) bands (ev): 1.9113 1.9113 3.9796 3.9796 6.6444 6.6444 7.9311 7.9311 9.1194 9.1194 15.3541 15.3541 16.9114 16.9114 17.2525 17.2525 17.8784 17.8784 k = 0.4167 0.4330 0.4486 ( 1236 PWs) bands (ev): 1.9457 1.9457 3.9308 3.9308 6.6191 6.6191 7.9848 7.9848 9.0971 9.0971 15.3700 15.3700 16.9729 16.9729 17.2951 17.2951 17.8784 17.8784 k = 0.4118 0.4415 0.4486 ( 1236 PWs) bands (ev): 1.9821 1.9821 3.8796 3.8796 6.5945 6.5945 8.0398 8.0398 9.0743 9.0743 15.3863 15.3863 17.0313 17.0313 17.3400 17.3400 17.8778 17.8778 k = 0.4069 0.4500 0.4486 ( 1232 PWs) bands (ev): 2.0207 2.0207 3.8259 3.8259 6.5708 6.5708 8.0956 8.0956 9.0512 9.0512 15.4030 15.4030 17.0864 17.0864 17.3870 17.3870 17.8765 17.8765 k = 0.4020 0.4585 0.4486 ( 1232 PWs) bands (ev): 2.0612 2.0612 3.7700 3.7700 6.5481 6.5481 8.1519 8.1519 9.0280 9.0280 15.4198 15.4198 17.1384 17.1384 17.4361 17.4361 17.8745 17.8745 k = 0.3971 0.4670 0.4486 ( 1236 PWs) bands (ev): 2.1038 2.1038 3.7120 3.7120 6.5266 6.5266 8.2082 8.2082 9.0047 9.0047 15.4367 15.4367 17.1872 17.1872 17.4872 17.4872 17.8717 17.8717 k = 0.3922 0.4755 0.4486 ( 1232 PWs) bands (ev): 2.1486 2.1486 3.6521 3.6521 6.5064 6.5064 8.2641 8.2641 8.9815 8.9815 15.4536 15.4536 17.2332 17.2332 17.5402 17.5402 17.8681 17.8681 k = 0.3873 0.4840 0.4486 ( 1228 PWs) bands (ev): 2.1953 2.1953 3.5904 3.5904 6.4875 6.4875 8.3192 8.3192 8.9585 8.9585 15.4702 15.4702 17.2766 17.2766 17.5947 17.5947 17.8635 17.8635 k = 0.3824 0.4924 0.4486 ( 1228 PWs) bands (ev): 2.2441 2.2441 3.5272 3.5272 6.4701 6.4701 8.3728 8.3728 8.9360 8.9360 15.4865 15.4865 17.3178 17.3178 17.6505 17.6505 17.8584 17.8584 k = 0.3775 0.5009 0.4486 ( 1232 PWs) bands (ev): 2.2949 2.2949 3.4625 3.4625 6.4542 6.4542 8.4246 8.4246 8.9140 8.9140 15.5022 15.5022 17.3570 17.3570 17.7065 17.7065 17.8534 17.8534 k = 0.3725 0.5094 0.4486 ( 1228 PWs) bands (ev): 2.3478 2.3478 3.3965 3.3965 6.4399 6.4399 8.4739 8.4739 8.8928 8.8928 15.5172 15.5172 17.3946 17.3946 17.7586 17.7586 17.8526 17.8526 k = 0.3676 0.5179 0.4486 ( 1228 PWs) bands (ev): 2.4028 2.4028 3.3295 3.3295 6.4272 6.4272 8.5202 8.5202 8.8727 8.8727 15.5313 15.5313 17.4308 17.4308 17.7912 17.7912 17.8711 17.8711 k = 0.3627 0.5264 0.4486 ( 1222 PWs) bands (ev): 2.4597 2.4597 3.2616 3.2616 6.4162 6.4162 8.5627 8.5627 8.8538 8.8538 15.5442 15.5442 17.4658 17.4658 17.7935 17.7935 17.9197 17.9197 k = 0.3578 0.5349 0.4486 ( 1226 PWs) bands (ev): 2.5187 2.5187 3.1929 3.1929 6.4068 6.4068 8.6008 8.6008 8.8365 8.8365 15.5558 15.5558 17.4997 17.4997 17.7829 17.7829 17.9807 17.9807 k = 0.3529 0.5434 0.4486 ( 1226 PWs) bands (ev): 2.5797 2.5797 3.1237 3.1237 6.3990 6.3990 8.6337 8.6337 8.8214 8.8214 15.5658 15.5658 17.5326 17.5326 17.7672 17.7672 18.0460 18.0460 k = 0.3480 0.5519 0.4486 ( 1226 PWs) bands (ev): 2.6428 2.6428 3.0540 3.0540 6.3930 6.3930 8.6601 8.6601 8.8093 8.8093 15.5740 15.5740 17.5645 17.5645 17.7483 17.7483 18.1136 18.1136 k = 0.3431 0.5604 0.4486 ( 1226 PWs) bands (ev): 2.7078 2.7078 2.9841 2.9841 6.3887 6.3887 8.6790 8.6790 8.8009 8.8009 15.5801 15.5801 17.5948 17.5948 17.7271 17.7271 18.1823 18.1823 k = 0.3382 0.5689 0.4486 ( 1226 PWs) bands (ev): 2.7748 2.7748 2.9140 2.9140 6.3861 6.3861 8.6896 8.6896 8.7967 8.7967 15.5840 15.5840 17.6217 17.6217 17.7059 17.7059 18.2492 18.2492 k = 0.3333 0.5774 0.4486 ( 1218 PWs) bands (ev): 2.8420 2.8420 2.8459 2.8459 6.3852 6.3852 8.6927 8.6927 8.7959 8.7959 15.5853 15.5853 17.6355 17.6355 17.6939 17.6939 18.2916 18.2916 k = 0.3333 0.5774 0.4486 ( 1218 PWs) bands (ev): 2.8420 2.8420 2.8459 2.8459 6.3852 6.3852 8.6927 8.6927 8.7959 8.7959 15.5853 15.5853 17.6355 17.6355 17.6939 17.6939 18.2916 18.2916 k = 0.3284 0.5687 0.4486 ( 1230 PWs) bands (ev): 2.7729 2.7729 2.9161 2.9161 6.3861 6.3861 8.6904 8.6904 8.7958 8.7958 15.5839 15.5839 17.6203 17.6203 17.7071 17.7071 18.2479 18.2479 k = 0.3234 0.5601 0.4486 ( 1230 PWs) bands (ev): 2.7021 2.7021 2.9902 2.9902 6.3888 6.3888 8.6853 8.6853 8.7939 8.7939 15.5794 15.5794 17.5890 17.5890 17.7322 17.7322 18.1784 18.1784 k = 0.3184 0.5515 0.4486 ( 1230 PWs) bands (ev): 2.6317 2.6317 3.0664 3.0664 6.3934 6.3934 8.6787 8.6787 8.7887 8.7887 15.5719 15.5719 17.5513 17.5513 17.7591 17.7591 18.1058 18.1058 k = 0.3134 0.5429 0.4486 ( 1230 PWs) bands (ev): 2.5617 2.5617 3.1447 3.1447 6.3997 6.3997 8.6714 8.6714 8.7794 8.7794 15.5610 15.5610 17.5093 17.5093 17.7850 17.7850 18.0328 18.0328 k = 0.3085 0.5343 0.4486 ( 1228 PWs) bands (ev): 2.4923 2.4923 3.2249 3.2249 6.4080 6.4080 8.6631 8.6631 8.7665 8.7665 15.5468 15.5468 17.4634 17.4634 17.8071 17.8071 17.9617 17.9617 k = 0.3035 0.5256 0.4486 ( 1224 PWs) bands (ev): 2.4236 2.4236 3.3073 3.3073 6.4181 6.4181 8.6522 8.6522 8.7515 8.7515 15.5292 15.5292 17.4140 17.4140 17.8140 17.8140 17.9033 17.9033 k = 0.2985 0.5170 0.4486 ( 1224 PWs) bands (ev): 2.3555 2.3555 3.3916 3.3916 6.4301 6.4301 8.6360 8.6360 8.7373 8.7373 15.5081 15.5081 17.3612 17.3612 17.7733 17.7733 17.8891 17.8891 k = 0.2935 0.5084 0.4486 ( 1226 PWs) bands (ev): 2.2883 2.2883 3.4779 3.4779 6.4440 6.4440 8.6114 8.6114 8.7274 8.7274 15.4836 15.4836 17.3051 17.3051 17.7021 17.7021 17.9016 17.9016 k = 0.2886 0.4998 0.4486 ( 1230 PWs) bands (ev): 2.2219 2.2219 3.5662 3.5662 6.4598 6.4598 8.5770 8.5770 8.7234 8.7234 15.4558 15.4558 17.2459 17.2459 17.6232 17.6232 17.9169 17.9169 k = 0.2836 0.4912 0.4486 ( 1234 PWs) bands (ev): 2.1564 2.1564 3.6564 3.6564 6.4776 6.4776 8.5335 8.5335 8.7248 8.7248 15.4246 15.4246 17.1838 17.1838 17.5407 17.5407 17.9300 17.9300 k = 0.2786 0.4826 0.4486 ( 1234 PWs) bands (ev): 2.0919 2.0919 3.7487 3.7487 6.4975 6.4975 8.4823 8.4823 8.7306 8.7306 15.3903 15.3903 17.1188 17.1188 17.4555 17.4555 17.9390 17.9390 k = 0.2736 0.4739 0.4486 ( 1230 PWs) bands (ev): 2.0284 2.0284 3.8429 3.8429 6.5193 6.5193 8.4245 8.4245 8.7402 8.7402 15.3530 15.3530 17.0512 17.0512 17.3677 17.3677 17.9427 17.9427 k = 0.2687 0.4653 0.4486 ( 1230 PWs) bands (ev): 1.9660 1.9660 3.9391 3.9391 6.5432 6.5432 8.3609 8.3609 8.7530 8.7530 15.3127 15.3127 16.9811 16.9811 17.2773 17.2773 17.9399 17.9399 k = 0.2637 0.4567 0.4486 ( 1230 PWs) bands (ev): 1.9046 1.9046 4.0372 4.0372 6.5692 6.5692 8.2921 8.2921 8.7689 8.7689 15.2698 15.2698 16.9088 16.9088 17.1842 17.1842 17.9295 17.9295 k = 0.2587 0.4481 0.4486 ( 1230 PWs) bands (ev): 1.8444 1.8444 4.1372 4.1372 6.5973 6.5973 8.2186 8.2186 8.7879 8.7879 15.2242 15.2242 16.8343 16.8343 17.0884 17.0884 17.9105 17.9105 k = 0.2537 0.4395 0.4486 ( 1230 PWs) bands (ev): 1.7854 1.7854 4.2392 4.2392 6.6275 6.6275 8.1408 8.1408 8.8097 8.8097 15.1763 15.1763 16.7580 16.7580 16.9899 16.9899 17.8819 17.8819 k = 0.2488 0.4309 0.4486 ( 1222 PWs) bands (ev): 1.7275 1.7275 4.3430 4.3430 6.6599 6.6599 8.0591 8.0591 8.8345 8.8345 15.1262 15.1262 16.6799 16.6799 16.8886 16.8886 17.8432 17.8432 k = 0.2438 0.4222 0.4486 ( 1222 PWs) bands (ev): 1.6709 1.6709 4.4487 4.4487 6.6945 6.6945 7.9740 7.9740 8.8622 8.8622 15.0741 15.0741 16.6002 16.6002 16.7845 16.7845 17.7941 17.7941 k = 0.2388 0.4136 0.4486 ( 1222 PWs) bands (ev): 1.6154 1.6154 4.5563 4.5563 6.7313 6.7313 7.8858 7.8858 8.8928 8.8928 15.0201 15.0201 16.5191 16.5191 16.6778 16.6778 17.7345 17.7345 k = 0.2338 0.4050 0.4486 ( 1226 PWs) bands (ev): 1.5611 1.5611 4.6657 4.6657 6.7703 6.7703 7.7949 7.7949 8.9264 8.9264 14.9645 14.9645 16.4367 16.4367 16.5685 16.5685 17.6647 17.6647 k = 0.2289 0.3964 0.4486 ( 1230 PWs) bands (ev): 1.5081 1.5081 4.7770 4.7770 6.8116 6.8116 7.7017 7.7017 8.9629 8.9629 14.9073 14.9073 16.3531 16.3531 16.4567 16.4567 17.5855 17.5855 k = 0.2239 0.3878 0.4486 ( 1230 PWs) bands (ev): 1.4564 1.4564 4.8901 4.8901 6.8551 6.8551 7.6064 7.6064 9.0023 9.0023 14.8489 14.8489 16.2686 16.2686 16.3428 16.3428 17.4976 17.4976 k = 0.2189 0.3792 0.4486 ( 1226 PWs) bands (ev): 1.4059 1.4059 5.0050 5.0050 6.9009 6.9009 7.5095 7.5095 9.0447 9.0447 14.7893 14.7893 16.1831 16.1831 16.2269 16.2269 17.4020 17.4020 k = 0.2139 0.3705 0.4486 ( 1226 PWs) bands (ev): 1.3566 1.3566 5.1216 5.1216 6.9486 6.9486 7.4114 7.4114 9.0901 9.0901 14.7287 14.7287 16.0969 16.0969 16.1093 16.1093 17.2996 17.2996 k = 0.2090 0.3619 0.4486 ( 1222 PWs) bands (ev): 1.3086 1.3086 5.2401 5.2401 6.9979 6.9979 7.3130 7.3130 9.1385 9.1385 14.6672 14.6672 15.9903 15.9903 16.0099 16.0099 17.1912 17.1912 k = 0.2040 0.3533 0.4486 ( 1222 PWs) bands (ev): 1.2619 1.2619 5.3602 5.3602 7.0464 7.0464 7.2168 7.2168 9.1897 9.1897 14.6049 14.6049 15.8702 15.8702 15.9222 15.9222 17.0778 17.0778 k = 0.1990 0.3447 0.4486 ( 1224 PWs) bands (ev): 1.2164 1.2164 5.4821 5.4821 7.0681 7.0681 7.1492 7.1492 9.2440 9.2440 14.5419 14.5419 15.7494 15.7494 15.8340 15.8340 16.9601 16.9601 k = 0.1940 0.3361 0.4486 ( 1224 PWs) bands (ev): 1.1721 1.1721 5.6056 5.6056 6.9933 6.9933 7.1800 7.1800 9.3012 9.3012 14.4782 14.4782 15.6284 15.6284 15.7452 15.7452 16.8387 16.8387 k = 0.1891 0.3275 0.4486 ( 1224 PWs) bands (ev): 1.1291 1.1291 5.7308 5.7308 6.8952 6.8952 7.2365 7.2365 9.3613 9.3613 14.4141 14.4141 15.5074 15.5074 15.6558 15.6558 16.7143 16.7143 k = 0.1841 0.3188 0.4486 ( 1228 PWs) bands (ev): 1.0874 1.0874 5.8576 5.8576 6.7942 6.7942 7.2983 7.2983 9.4243 9.4243 14.3493 14.3493 15.3869 15.3869 15.5660 15.5660 16.5872 16.5872 k = 0.1791 0.3102 0.4486 ( 1232 PWs) bands (ev): 1.0468 1.0468 5.9860 5.9860 6.6927 6.6927 7.3633 7.3633 9.4901 9.4901 14.2841 14.2841 15.2674 15.2674 15.4756 15.4756 16.4580 16.4580 k = 0.1741 0.3016 0.4486 ( 1234 PWs) bands (ev): 1.0075 1.0075 6.1160 6.1160 6.5912 6.5912 7.4311 7.4311 9.5588 9.5588 14.2184 14.2184 15.1492 15.1492 15.3848 15.3848 16.3268 16.3268 k = 0.1692 0.2930 0.4486 ( 1234 PWs) bands (ev): 0.9694 0.9694 6.2475 6.2475 6.4902 6.4902 7.5017 7.5017 9.6303 9.6303 14.1520 14.1520 15.0330 15.0330 15.2935 15.2935 16.1941 16.1941 k = 0.1642 0.2844 0.4486 ( 1238 PWs) bands (ev): 0.9325 0.9325 6.3797 6.3797 6.3907 6.3907 7.5748 7.5748 9.7044 9.7044 14.0851 14.0851 14.9190 14.9190 15.2016 15.2016 16.0601 16.0601 k = 0.1592 0.2757 0.4486 ( 1238 PWs) bands (ev): 0.8968 0.8968 6.2903 6.2903 6.5150 6.5150 7.6505 7.6505 9.7813 9.7813 14.0174 14.0174 14.8079 14.8079 15.1092 15.1092 15.9249 15.9249 k = 0.1542 0.2671 0.4486 ( 1242 PWs) bands (ev): 0.8624 0.8624 6.1920 6.1920 6.6509 6.6509 7.7287 7.7287 9.8607 9.8607 13.9488 13.9488 14.7001 14.7001 15.0161 15.0161 15.7887 15.7887 k = 0.1493 0.2585 0.4486 ( 1242 PWs) bands (ev): 0.8291 0.8291 6.0949 6.0949 6.7882 6.7882 7.8095 7.8095 9.9427 9.9427 13.8793 13.8793 14.5960 14.5960 14.9225 14.9225 15.6517 15.6517 k = 0.1443 0.2499 0.4486 ( 1238 PWs) bands (ev): 0.7970 0.7970 5.9993 5.9993 6.9268 6.9268 7.8927 7.8927 10.0271 10.0271 13.8087 13.8087 14.4962 14.4962 14.8281 14.8281 15.5139 15.5139 k = 0.1393 0.2413 0.4486 ( 1238 PWs) bands (ev): 0.7660 0.7660 5.9053 5.9053 7.0666 7.0666 7.9785 7.9785 10.1138 10.1138 13.7370 13.7370 14.4009 14.4009 14.7330 14.7330 15.3755 15.3755 k = 0.1343 0.2327 0.4486 ( 1238 PWs) bands (ev): 0.7362 0.7362 5.8130 5.8130 7.2077 7.2077 8.0666 8.0666 10.2027 10.2027 13.6642 13.6642 14.3104 14.3104 14.6370 14.6370 15.2366 15.2366 k = 0.1294 0.2240 0.4486 ( 1238 PWs) bands (ev): 0.7076 0.7076 5.7227 5.7227 7.3500 7.3500 8.1572 8.1572 10.2937 10.2937 13.5904 13.5904 14.2249 14.2249 14.5401 14.5401 15.0971 15.0971 k = 0.1244 0.2154 0.4486 ( 1242 PWs) bands (ev): 0.6801 0.6801 5.6345 5.6345 7.4934 7.4934 8.2501 8.2501 10.3867 10.3867 13.5156 13.5156 14.1446 14.1446 14.4423 14.4423 14.9573 14.9573 k = 0.1194 0.2068 0.4486 ( 1242 PWs) bands (ev): 0.6538 0.6538 5.5484 5.5484 7.6378 7.6378 8.3454 8.3454 10.4814 10.4814 13.4403 13.4403 14.0692 14.0692 14.3434 14.3434 14.8171 14.8171 k = 0.1144 0.1982 0.4486 ( 1238 PWs) bands (ev): 0.6286 0.6286 5.4648 5.4648 7.7832 7.7832 8.4430 8.4430 10.5777 10.5777 13.3647 13.3647 13.9986 13.9986 14.2436 14.2436 14.6767 14.6767 k = 0.1095 0.1896 0.4486 ( 1242 PWs) bands (ev): 0.6045 0.6045 5.3836 5.3836 7.9294 7.9294 8.5428 8.5428 10.6754 10.6754 13.2893 13.2893 13.9325 13.9325 14.1427 14.1427 14.5360 14.5360 k = 0.1045 0.1810 0.4486 ( 1242 PWs) bands (ev): 0.5816 0.5816 5.3051 5.3051 8.0765 8.0765 8.6448 8.6448 10.7743 10.7743 13.2145 13.2145 13.8703 13.8703 14.0409 14.0409 14.3952 14.3952 k = 0.0995 0.1723 0.4486 ( 1242 PWs) bands (ev): 0.5597 0.5597 5.2293 5.2293 8.2243 8.2243 8.7489 8.7489 10.8741 10.8741 13.1409 13.1409 13.8110 13.8110 13.9390 13.9390 14.2544 14.2544 k = 0.0945 0.1637 0.4486 ( 1246 PWs) bands (ev): 0.5390 0.5390 5.1563 5.1563 8.3727 8.3727 8.8551 8.8551 10.9745 10.9745 13.0688 13.0688 13.7518 13.7518 13.8390 13.8390 14.1138 14.1138 k = 0.0896 0.1551 0.4486 ( 1246 PWs) bands (ev): 0.5194 0.5194 5.0864 5.0864 8.5217 8.5217 8.9632 8.9632 11.0752 11.0752 12.9986 12.9986 13.6832 13.6832 13.7499 13.7499 13.9738 13.9738 k = 0.0846 0.1465 0.4486 ( 1246 PWs) bands (ev): 0.5008 0.5008 5.0196 5.0196 8.6710 8.6710 9.0732 9.0732 11.1759 11.1759 12.9308 12.9308 13.5922 13.5922 13.6836 13.6836 13.8354 13.8354 k = 0.0796 0.1379 0.4486 ( 1246 PWs) bands (ev): 0.4833 0.4833 4.9559 4.9559 8.8206 8.8206 9.1849 9.1849 11.2761 11.2761 12.8656 12.8656 13.4873 13.4873 13.6252 13.6252 13.7047 13.7047 k = 0.0746 0.1293 0.4486 ( 1246 PWs) bands (ev): 0.4670 0.4670 4.8956 4.8956 8.9703 8.9703 9.2983 9.2983 11.3755 11.3755 12.8034 12.8034 13.3772 13.3772 13.5307 13.5307 13.6170 13.6170 k = 0.0697 0.1206 0.4486 ( 1246 PWs) bands (ev): 0.4517 0.4517 4.8387 4.8387 9.1199 9.1199 9.4131 9.4131 11.4735 11.4735 12.7444 12.7444 13.2642 13.2642 13.3993 13.3993 13.5708 13.5708 k = 0.0647 0.1120 0.4486 ( 1246 PWs) bands (ev): 0.4374 0.4374 4.7853 4.7853 9.2692 9.2692 9.5292 9.5292 11.5695 11.5695 12.6888 12.6888 13.1490 13.1490 13.2624 13.2624 13.5343 13.5343 k = 0.0597 0.1034 0.4486 ( 1246 PWs) bands (ev): 0.4243 0.4243 4.7355 4.7355 9.4180 9.4180 9.6465 9.6465 11.6630 11.6630 12.6367 12.6367 13.0319 13.0319 13.1249 13.1249 13.5022 13.5022 k = 0.0547 0.0948 0.4486 ( 1250 PWs) bands (ev): 0.4122 0.4122 4.6894 4.6894 9.5660 9.5660 9.7646 9.7646 11.7533 11.7533 12.5884 12.5884 12.9131 12.9131 12.9883 12.9883 13.4733 13.4733 k = 0.0498 0.0862 0.4486 ( 1250 PWs) bands (ev): 0.4011 0.4011 4.6470 4.6470 9.7127 9.7127 9.8831 9.8831 11.8395 11.8395 12.5439 12.5439 12.7929 12.7929 12.8532 12.8532 13.4474 13.4474 k = 0.0448 0.0776 0.4486 ( 1242 PWs) bands (ev): 0.3912 0.3912 4.6085 4.6085 9.8579 9.8579 10.0018 10.0018 11.9209 11.9209 12.5032 12.5032 12.6715 12.6715 12.7207 12.7207 13.4243 13.4243 k = 0.0398 0.0689 0.4486 ( 1242 PWs) bands (ev): 0.3823 0.3823 4.5738 4.5738 10.0008 10.0008 10.1199 10.1199 11.9965 11.9965 12.4655 12.4655 12.5493 12.5493 12.5925 12.5925 13.4037 13.4037 k = 0.0348 0.0603 0.4486 ( 1238 PWs) bands (ev): 0.3744 0.3744 4.5430 4.5430 10.1405 10.1405 10.2367 10.2367 12.0649 12.0649 12.4212 12.4212 12.4301 12.4301 12.4766 12.4766 13.3857 13.3857 k = 0.0299 0.0517 0.4486 ( 1234 PWs) bands (ev): 0.3677 0.3677 4.5163 4.5163 10.2760 10.2760 10.3510 10.3510 12.1239 12.1239 12.3053 12.3053 12.3355 12.3355 12.4201 12.4201 13.3701 13.3701 k = 0.0249 0.0431 0.4486 ( 1234 PWs) bands (ev): 0.3619 0.3619 4.4936 4.4936 10.4053 10.4053 10.4610 10.4610 12.1615 12.1615 12.1882 12.1882 12.2372 12.2372 12.3957 12.3957 13.3570 13.3570 k = 0.0199 0.0345 0.4486 ( 1234 PWs) bands (ev): 0.3572 0.3572 4.4750 4.4750 10.5258 10.5258 10.5642 10.5642 12.0780 12.0780 12.1000 12.1000 12.2325 12.2325 12.3802 12.3802 13.3463 13.3463 k = 0.0149 0.0259 0.4486 ( 1232 PWs) bands (ev): 0.3536 0.3536 4.4605 4.4605 10.6332 10.6332 10.6566 10.6566 11.9792 11.9792 12.0076 12.0076 12.2572 12.2572 12.3725 12.3725 13.3380 13.3380 k = 0.0100 0.0172 0.4486 ( 1228 PWs) bands (ev): 0.3509 0.3509 4.4501 4.4501 10.7209 10.7209 10.7321 10.7321 11.8981 11.8981 11.9296 11.9296 12.2724 12.2724 12.3720 12.3720 13.3321 13.3321 k = 0.0050 0.0086 0.4486 ( 1228 PWs) bands (ev): 0.3494 0.3494 4.4438 4.4438 10.7794 10.7794 10.7833 10.7833 11.8433 11.8433 11.8768 11.8768 12.2789 12.2789 12.3747 12.3747 13.3285 13.3285 k = 0.0000 0.0000 0.4486 ( 1228 PWs) bands (ev): 0.3488 0.3488 4.4417 4.4417 10.7994 10.7994 10.8025 10.8025 11.8237 11.8237 11.8580 11.8580 12.2805 12.2805 12.3763 12.3763 13.3273 13.3273 k = 0.5000 0.2887 0.4486 ( 1232 PWs) bands (ev): 1.6442 1.6442 4.3658 4.3658 6.9351 6.9351 7.4541 7.4541 9.3224 9.3224 15.2148 15.2148 16.1421 16.1421 16.9126 16.9126 17.8605 17.8605 k = 0.5000 0.2887 0.4387 ( 1228 PWs) bands (ev): 1.6453 1.6453 4.3621 4.3621 6.9365 6.9365 7.4583 7.4583 9.3207 9.3207 15.1908 15.1908 16.1675 16.1675 16.9121 16.9121 17.8613 17.8613 k = 0.5000 0.2887 0.4287 ( 1228 PWs) bands (ev): 1.6486 1.6486 4.3508 4.3508 6.9409 6.9409 7.4706 7.4706 9.3155 9.3155 15.1256 15.1256 16.2367 16.2367 16.9105 16.9105 17.8635 17.8635 k = 0.5000 0.2887 0.4187 ( 1228 PWs) bands (ev): 1.6540 1.6540 4.3324 4.3324 6.9481 6.9481 7.4908 7.4908 9.3068 9.3068 15.0330 15.0330 16.3360 16.3360 16.9079 16.9079 17.8671 17.8671 k = 0.5000 0.2887 0.4087 ( 1228 PWs) bands (ev): 1.6617 1.6617 4.3071 4.3071 6.9582 6.9582 7.5186 7.5186 9.2947 9.2947 14.9246 14.9246 16.4534 16.4534 16.9043 16.9043 17.8711 17.8711 k = 0.5000 0.2887 0.3988 ( 1228 PWs) bands (ev): 1.6715 1.6715 4.2754 4.2754 6.9711 6.9711 7.5534 7.5534 9.2793 9.2793 14.8082 14.8082 16.5810 16.5810 16.8997 16.8997 17.8712 17.8712 k = 0.5000 0.2887 0.3888 ( 1228 PWs) bands (ev): 1.6834 1.6834 4.2378 4.2378 6.9869 6.9869 7.5946 7.5946 9.2605 9.2605 14.6884 14.6884 16.7138 16.7138 16.8941 16.8941 17.8388 17.8388 k = 0.5000 0.2887 0.3788 ( 1230 PWs) bands (ev): 1.6974 1.6974 4.1950 4.1950 7.0054 7.0054 7.6414 7.6414 9.2385 9.2385 14.5681 14.5681 16.8485 16.8485 16.8876 16.8876 17.7623 17.7623 k = 0.5000 0.2887 0.3689 ( 1230 PWs) bands (ev): 1.7135 1.7135 4.1475 4.1475 7.0268 7.0268 7.6933 7.6933 9.2133 9.2133 14.4491 14.4491 16.8800 16.8800 16.9828 16.9828 17.6697 17.6697 k = 0.5000 0.2887 0.3589 ( 1230 PWs) bands (ev): 1.7316 1.7316 4.0959 4.0959 7.0508 7.0508 7.7494 7.7494 9.1850 9.1850 14.3329 14.3329 16.8717 16.8717 17.1145 17.1145 17.5676 17.5676 k = 0.5000 0.2887 0.3489 ( 1226 PWs) bands (ev): 1.7517 1.7517 4.0410 4.0410 7.0775 7.0775 7.8089 7.8089 9.1537 9.1537 14.2205 14.2205 16.8624 16.8624 17.2411 17.2411 17.4588 17.4588 k = 0.5000 0.2887 0.3390 ( 1226 PWs) bands (ev): 1.7738 1.7738 3.9832 3.9832 7.1069 7.1069 7.8713 7.8713 9.1196 9.1196 14.1126 14.1126 16.8523 16.8523 17.3235 17.3235 17.3823 17.3823 k = 0.5000 0.2887 0.3290 ( 1226 PWs) bands (ev): 1.7976 1.7976 3.9230 3.9230 7.1388 7.1388 7.9356 7.9356 9.0827 9.0827 14.0099 14.0099 16.8412 16.8412 17.2142 17.2142 17.4854 17.4854 k = 0.5000 0.2887 0.3190 ( 1234 PWs) bands (ev): 1.8233 1.8233 3.8610 3.8610 7.1732 7.1732 8.0013 8.0013 9.0432 9.0432 13.9131 13.9131 16.8288 16.8288 17.0892 17.0892 17.5917 17.5917 k = 0.5000 0.2887 0.3091 ( 1238 PWs) bands (ev): 1.8507 1.8507 3.7977 3.7977 7.2101 7.2101 8.0676 8.0676 9.0012 9.0012 13.8227 13.8227 16.8136 16.8136 16.9620 16.9620 17.6890 17.6890 k = 0.5000 0.2887 0.2991 ( 1238 PWs) bands (ev): 1.8798 1.8798 3.7334 3.7334 7.2493 7.2493 8.1339 8.1339 8.9569 8.9569 13.7391 13.7391 16.7804 16.7804 16.8489 16.8489 17.7755 17.7755 k = 0.5000 0.2887 0.2891 ( 1246 PWs) bands (ev): 1.9104 1.9104 3.6686 3.6686 7.2907 7.2907 8.1995 8.1995 8.9105 8.9105 13.6628 13.6628 16.6737 16.6737 16.8065 16.8065 17.8500 17.8500 k = 0.5000 0.2887 0.2791 ( 1250 PWs) bands (ev): 1.9424 1.9424 3.6036 3.6036 7.3344 7.3344 8.2640 8.2640 8.8622 8.8622 13.5942 13.5942 16.5398 16.5398 16.7890 16.7890 17.9121 17.9121 k = 0.5000 0.2887 0.2692 ( 1250 PWs) bands (ev): 1.9759 1.9759 3.5387 3.5387 7.3800 7.3800 8.3266 8.3266 8.8121 8.8121 13.5338 13.5338 16.4017 16.4017 16.7743 16.7743 17.9620 17.9620 k = 0.5000 0.2887 0.2592 ( 1250 PWs) bands (ev): 2.0106 2.0106 3.4742 3.4742 7.4276 7.4276 8.3868 8.3868 8.7606 8.7606 13.4818 13.4818 16.2620 16.2620 16.7601 16.7601 18.0005 18.0005 k = 0.5000 0.2887 0.2492 ( 1246 PWs) bands (ev): 2.0464 2.0464 3.4103 3.4103 7.4770 7.4770 8.4440 8.4440 8.7081 8.7081 13.4385 13.4385 16.1218 16.1218 16.7461 16.7461 18.0280 18.0280 k = 0.5000 0.2887 0.2393 ( 1240 PWs) bands (ev): 2.0832 2.0832 3.3474 3.3474 7.5280 7.5280 8.4969 8.4969 8.6555 8.6555 13.4042 13.4042 15.9817 15.9817 16.7322 16.7322 18.0443 18.0443 k = 0.5000 0.2887 0.2293 ( 1238 PWs) bands (ev): 2.1209 2.1209 3.2857 3.2857 7.5806 7.5806 8.5399 8.5399 8.6084 8.6084 13.3790 13.3790 15.8421 15.8421 16.7184 16.7184 18.0485 18.0485 k = 0.5000 0.2887 0.2193 ( 1238 PWs) bands (ev): 2.1593 2.1593 3.2252 3.2252 7.6344 7.6344 8.5289 8.5289 8.6109 8.6109 13.3630 13.3630 15.7036 15.7036 16.7046 16.7046 18.0395 18.0395 k = 0.5000 0.2887 0.2094 ( 1246 PWs) bands (ev): 2.1983 2.1983 3.1663 3.1663 7.6894 7.6894 8.4780 8.4780 8.6489 8.6489 13.3563 13.3563 15.5665 15.5665 16.6910 16.6910 18.0172 18.0172 k = 0.5000 0.2887 0.1994 ( 1246 PWs) bands (ev): 2.2376 2.2376 3.1091 3.1091 7.7452 7.7452 8.4227 8.4227 8.6870 8.6870 13.3587 13.3587 15.4313 15.4313 16.6776 16.6776 17.9823 17.9823 k = 0.5000 0.2887 0.1894 ( 1248 PWs) bands (ev): 2.2771 2.2771 3.0538 3.0538 7.8018 7.8018 8.3666 8.3666 8.7219 8.7219 13.3702 13.3702 15.2984 15.2984 16.6644 16.6644 17.9361 17.9361 k = 0.5000 0.2887 0.1795 ( 1246 PWs) bands (ev): 2.3167 2.3167 3.0005 3.0005 7.8587 7.8587 8.3106 8.3106 8.7530 8.7530 13.3903 13.3903 15.1682 15.1682 16.6515 16.6515 17.8796 17.8796 k = 0.5000 0.2887 0.1695 ( 1246 PWs) bands (ev): 2.3560 2.3560 2.9494 2.9494 7.9157 7.9157 8.2551 8.2551 8.7802 8.7802 13.4188 13.4188 15.0412 15.0412 16.6390 16.6390 17.8143 17.8143 k = 0.5000 0.2887 0.1595 ( 1246 PWs) bands (ev): 2.3949 2.3949 2.9006 2.9006 7.9724 7.9724 8.2006 8.2006 8.8037 8.8037 13.4551 13.4551 14.9176 14.9176 16.6269 16.6269 17.7412 17.7412 k = 0.5000 0.2887 0.1495 ( 1250 PWs) bands (ev): 2.4332 2.4332 2.8541 2.8541 8.0278 8.0278 8.1481 8.1481 8.8236 8.8236 13.4987 13.4987 14.7981 14.7981 16.6152 16.6152 17.6615 17.6615 k = 0.5000 0.2887 0.1396 ( 1250 PWs) bands (ev): 2.4706 2.4706 2.8102 2.8102 8.0720 8.0720 8.1076 8.1076 8.8402 8.8402 13.5489 13.5489 14.6829 14.6829 16.6040 16.6040 17.5766 17.5766 k = 0.5000 0.2887 0.1296 ( 1254 PWs) bands (ev): 2.5069 2.5069 2.7689 2.7689 8.0396 8.0396 8.1442 8.1442 8.8538 8.8538 13.6049 13.6049 14.5726 14.5726 16.5933 16.5933 17.4874 17.4874 k = 0.5000 0.2887 0.1196 ( 1254 PWs) bands (ev): 2.5418 2.5418 2.7305 2.7305 7.9926 7.9926 8.1959 8.1959 8.8647 8.8647 13.6659 13.6659 14.4677 14.4677 16.5832 16.5832 17.3952 17.3952 k = 0.5000 0.2887 0.1097 ( 1250 PWs) bands (ev): 2.5750 2.5750 2.6949 2.6949 7.9471 7.9471 8.2468 8.2468 8.8732 8.8732 13.7309 13.7309 14.3685 14.3685 16.5737 16.5737 17.3011 17.3011 k = 0.5000 0.2887 0.0997 ( 1254 PWs) bands (ev): 2.6056 2.6056 2.6629 2.6629 7.9040 7.9040 8.2955 8.2955 8.8797 8.8797 13.7988 13.7988 14.2757 14.2757 16.5647 16.5647 17.2066 17.2066 k = 0.5000 0.2887 0.0897 ( 1254 PWs) bands (ev): 2.6235 2.6235 2.6445 2.6445 7.8638 7.8638 8.3415 8.3415 8.8845 8.8845 13.8684 13.8684 14.1897 14.1897 16.5563 16.5563 17.1129 17.1129 k = 0.5000 0.2887 0.0798 ( 1250 PWs) bands (ev): 2.6023 2.6023 2.6658 2.6658 7.8269 7.8269 8.3843 8.3843 8.8879 8.8879 13.9382 13.9382 14.1111 14.1111 16.5485 16.5485 17.0215 17.0215 k = 0.5000 0.2887 0.0698 ( 1250 PWs) bands (ev): 2.5790 2.5790 2.6898 2.6898 7.7936 7.7936 8.4235 8.4235 8.8902 8.8902 14.0067 14.0067 14.0404 14.0404 16.5412 16.5412 16.9342 16.9342 k = 0.5000 0.2887 0.0598 ( 1250 PWs) bands (ev): 2.5584 2.5584 2.7114 2.7114 7.7641 7.7641 8.4585 8.4585 8.8917 8.8917 13.9775 13.9775 14.0727 14.0727 16.5343 16.5343 16.8528 16.8528 k = 0.5000 0.2887 0.0498 ( 1250 PWs) bands (ev): 2.5407 2.5407 2.7302 2.7302 7.7387 7.7387 8.4890 8.4890 8.8925 8.8925 13.9237 13.9237 14.1335 14.1335 16.5275 16.5275 16.7795 16.7795 k = 0.5000 0.2887 0.0399 ( 1250 PWs) bands (ev): 2.5262 2.5262 2.7458 2.7458 7.7176 7.7176 8.5145 8.5145 8.8929 8.8929 13.8790 13.8790 14.1875 14.1875 16.5206 16.5206 16.7167 16.7167 k = 0.5000 0.2887 0.0299 ( 1256 PWs) bands (ev): 2.5149 2.5149 2.7582 2.7582 7.7010 7.7010 8.5347 8.5347 8.8931 8.8931 13.8439 13.8439 14.2325 14.2325 16.5134 16.5134 16.6667 16.6667 k = 0.5000 0.2887 0.0199 ( 1248 PWs) bands (ev): 2.5068 2.5068 2.7671 2.7671 7.6890 7.6890 8.5494 8.5494 8.8931 8.8931 13.8185 13.8185 14.2664 14.2664 16.5059 16.5059 16.6315 16.6315 k = 0.5000 0.2887 0.0100 ( 1254 PWs) bands (ev): 2.5019 2.5019 2.7725 2.7725 7.6818 7.6818 8.5583 8.5583 8.8930 8.8930 13.8032 13.8032 14.2875 14.2875 16.4997 16.4997 16.6113 16.6113 k = 0.5000 0.2887-0.0000 ( 1254 PWs) bands (ev): 2.5003 2.5003 2.7743 2.7743 7.6794 7.6794 8.5612 8.5612 8.8930 8.8930 13.7981 13.7981 14.2947 14.2947 16.4972 16.4972 16.6049 16.6049 k = 0.3333 0.5774-0.0000 ( 1251 PWs) bands (ev): 3.5418 3.5418 3.6213 3.6213 4.5600 4.5600 9.1688 9.1688 9.1898 9.1898 13.2642 13.2642 13.3264 13.3264 14.8327 14.8327 20.4731 20.4731 k = 0.3333 0.5774 0.0100 ( 1245 PWs) bands (ev): 3.5409 3.5409 3.6202 3.6202 4.5618 4.5618 9.1675 9.1675 9.1887 9.1887 13.2688 13.2688 13.3311 13.3311 14.8337 14.8337 20.4691 20.4691 k = 0.3333 0.5774 0.0199 ( 1233 PWs) bands (ev): 3.5382 3.5382 3.6171 3.6171 4.5674 4.5674 9.1639 9.1639 9.1855 9.1855 13.2827 13.2827 13.3450 13.3450 14.8366 14.8366 20.4570 20.4570 k = 0.3333 0.5774 0.0299 ( 1233 PWs) bands (ev): 3.5336 3.5336 3.6120 3.6120 4.5768 4.5768 9.1579 9.1579 9.1803 9.1803 13.3059 13.3059 13.3681 13.3681 14.8415 14.8415 20.4372 20.4372 k = 0.3333 0.5774 0.0399 ( 1233 PWs) bands (ev): 3.5272 3.5272 3.6048 3.6048 4.5898 4.5898 9.1496 9.1496 9.1730 9.1730 13.3380 13.3380 13.4002 13.4002 14.8483 14.8483 20.4101 20.4101 k = 0.3333 0.5774 0.0498 ( 1233 PWs) bands (ev): 3.5191 3.5191 3.5957 3.5957 4.6065 4.6065 9.1393 9.1393 9.1640 9.1640 13.3789 13.3789 13.4410 13.4410 14.8570 14.8570 20.3762 20.3762 k = 0.3333 0.5774 0.0598 ( 1233 PWs) bands (ev): 3.5092 3.5092 3.5846 3.5846 4.6268 4.6268 9.1270 9.1270 9.1533 9.1533 13.4283 13.4283 13.4904 13.4904 14.8676 14.8676 20.3362 20.3362 k = 0.3333 0.5774 0.0698 ( 1233 PWs) bands (ev): 3.4978 3.4978 3.5717 3.5717 4.6506 4.6506 9.1131 9.1131 9.1411 9.1411 13.4860 13.4860 13.5479 13.5479 14.8800 14.8800 20.2906 20.2906 k = 0.3333 0.5774 0.0798 ( 1233 PWs) bands (ev): 3.4847 3.4847 3.5570 3.5570 4.6779 4.6779 9.0978 9.0978 9.1277 9.1277 13.5515 13.5515 13.6133 13.6133 14.8943 14.8943 20.2402 20.2402 k = 0.3333 0.5774 0.0897 ( 1236 PWs) bands (ev): 3.4701 3.4701 3.5406 3.5406 4.7086 4.7086 9.0812 9.0812 9.1133 9.1133 13.6246 13.6246 13.6861 13.6861 14.9102 14.9102 20.1856 20.1856 k = 0.3333 0.5774 0.0997 ( 1236 PWs) bands (ev): 3.4541 3.4541 3.5227 3.5227 4.7427 4.7427 9.0636 9.0636 9.0981 9.0981 13.7048 13.7048 13.7661 13.7661 14.9279 14.9279 20.1276 20.1276 k = 0.3333 0.5774 0.1097 ( 1233 PWs) bands (ev): 3.4368 3.4368 3.5033 3.5033 4.7799 4.7799 9.0453 9.0453 9.0824 9.0824 13.7917 13.7917 13.8526 13.8526 14.9471 14.9471 20.0667 20.0667 k = 0.3333 0.5774 0.1196 ( 1233 PWs) bands (ev): 3.4183 3.4183 3.4825 3.4825 4.8201 4.8201 9.0265 9.0265 9.0662 9.0662 13.8849 13.8849 13.9454 13.9454 14.9679 14.9679 20.0035 20.0035 k = 0.3333 0.5774 0.1296 ( 1233 PWs) bands (ev): 3.3986 3.3986 3.4605 3.4605 4.8633 4.8633 9.0073 9.0073 9.0498 9.0498 13.9840 13.9840 14.0441 14.0441 14.9902 14.9902 19.9386 19.9386 k = 0.3333 0.5774 0.1396 ( 1233 PWs) bands (ev): 3.3780 3.3780 3.4374 3.4374 4.9094 4.9094 8.9881 8.9881 9.0333 9.0333 14.0887 14.0887 14.1481 14.1481 15.0138 15.0138 19.8723 19.8723 k = 0.3333 0.5774 0.1495 ( 1233 PWs) bands (ev): 3.3564 3.3564 3.4133 3.4133 4.9580 4.9580 8.9688 8.9688 9.0170 9.0170 14.1984 14.1984 14.2572 14.2572 15.0387 15.0387 19.8052 19.8052 k = 0.3333 0.5774 0.1595 ( 1233 PWs) bands (ev): 3.3341 3.3341 3.3883 3.3883 5.0092 5.0092 8.9498 8.9498 9.0010 9.0010 14.3129 14.3129 14.3708 14.3708 15.0647 15.0647 19.7375 19.7375 k = 0.3333 0.5774 0.1695 ( 1233 PWs) bands (ev): 3.3111 3.3111 3.3627 3.3627 5.0627 5.0627 8.9312 8.9312 8.9853 8.9853 14.4317 14.4317 14.4885 14.4885 15.0918 15.0918 19.6698 19.6698 k = 0.3333 0.5774 0.1795 ( 1239 PWs) bands (ev): 3.2875 3.2875 3.3365 3.3365 5.1182 5.1182 8.9130 8.9130 8.9701 8.9701 14.5544 14.5544 14.6100 14.6100 15.1199 15.1199 19.6022 19.6022 k = 0.3333 0.5774 0.1894 ( 1239 PWs) bands (ev): 3.2636 3.2636 3.3099 3.3099 5.1757 5.1757 8.8953 8.8953 8.9554 8.9554 14.6806 14.6806 14.7347 14.7347 15.1489 15.1489 19.5351 19.5351 k = 0.3333 0.5774 0.1994 ( 1245 PWs) bands (ev): 3.2393 3.2393 3.2829 3.2829 5.2349 5.2349 8.8783 8.8783 8.9414 8.9414 14.8100 14.8100 14.8620 14.8620 15.1789 15.1789 19.4686 19.4686 k = 0.3333 0.5774 0.2094 ( 1251 PWs) bands (ev): 3.2149 3.2149 3.2558 3.2558 5.2954 5.2954 8.8620 8.8620 8.9280 8.9280 14.9422 14.9422 14.9908 14.9908 15.2103 15.2103 19.4031 19.4031 k = 0.3333 0.5774 0.2193 ( 1251 PWs) bands (ev): 3.1904 3.1904 3.2287 3.2287 5.3572 5.3572 8.8465 8.8465 8.9153 8.9153 15.0768 15.0768 15.1180 15.1180 15.2459 15.2459 19.3387 19.3387 k = 0.3333 0.5774 0.2293 ( 1245 PWs) bands (ev): 3.1661 3.1661 3.2017 3.2017 5.4200 5.4200 8.8317 8.8317 8.9033 8.9033 15.2135 15.2135 15.2248 15.2248 15.3037 15.3037 19.2755 19.2755 k = 0.3333 0.5774 0.2393 ( 1245 PWs) bands (ev): 3.1419 3.1419 3.1750 3.1750 5.4833 5.4833 8.8178 8.8178 8.8921 8.8921 15.2781 15.2781 15.3519 15.3519 15.4163 15.4163 19.2138 19.2138 k = 0.3333 0.5774 0.2492 ( 1233 PWs) bands (ev): 3.1180 3.1180 3.1486 3.1486 5.5471 5.5471 8.8047 8.8047 8.8816 8.8816 15.3122 15.3122 15.4915 15.4915 15.5488 15.5488 19.1536 19.1536 k = 0.3333 0.5774 0.2592 ( 1239 PWs) bands (ev): 3.0945 3.0945 3.1227 3.1227 5.6108 5.6108 8.7924 8.7924 8.8718 8.8718 15.3422 15.3422 15.6320 15.6320 15.6854 15.6854 19.0951 19.0951 k = 0.3333 0.5774 0.2692 ( 1245 PWs) bands (ev): 3.0716 3.0716 3.0974 3.0974 5.6743 5.6743 8.7809 8.7809 8.8628 8.8628 15.3702 15.3702 15.7730 15.7730 15.8234 15.8234 19.0384 19.0384 k = 0.3333 0.5774 0.2791 ( 1245 PWs) bands (ev): 3.0492 3.0492 3.0729 3.0729 5.7373 5.7373 8.7703 8.7703 8.8544 8.8544 15.3966 15.3966 15.9140 15.9140 15.9617 15.9617 18.9834 18.9835 k = 0.3333 0.5774 0.2891 ( 1245 PWs) bands (ev): 3.0277 3.0277 3.0491 3.0491 5.7993 5.7993 8.7605 8.7605 8.8468 8.8468 15.4215 15.4215 16.0547 16.0547 16.0997 16.0997 18.9303 18.9304 k = 0.3333 0.5774 0.2991 ( 1245 PWs) bands (ev): 3.0069 3.0069 3.0263 3.0263 5.8600 5.8600 8.7514 8.7514 8.8398 8.8398 15.4448 15.4448 16.1946 16.1946 16.2367 16.2367 18.8792 18.8792 k = 0.3333 0.5774 0.3091 ( 1245 PWs) bands (ev): 2.9870 2.9870 3.0045 3.0045 5.9190 5.9190 8.7431 8.7431 8.8335 8.8335 15.4663 15.4663 16.3332 16.3332 16.3722 16.3722 18.8299 18.8299 k = 0.3333 0.5774 0.3190 ( 1245 PWs) bands (ev): 2.9682 2.9682 2.9838 2.9838 5.9761 5.9761 8.7356 8.7356 8.8277 8.8277 15.4859 15.4859 16.4701 16.4701 16.5056 16.5056 18.7826 18.7826 k = 0.3333 0.5774 0.3290 ( 1242 PWs) bands (ev): 2.9504 2.9504 2.9644 2.9644 6.0308 6.0308 8.7287 8.7287 8.8225 8.8225 15.5037 15.5037 16.6045 16.6045 16.6363 16.6363 18.7371 18.7371 k = 0.3333 0.5774 0.3390 ( 1242 PWs) bands (ev): 2.9338 2.9338 2.9461 2.9461 6.0828 6.0828 8.7226 8.7226 8.8179 8.8179 15.5194 15.5194 16.7361 16.7361 16.7636 16.7636 18.6935 18.6935 k = 0.3333 0.5774 0.3489 ( 1242 PWs) bands (ev): 2.9184 2.9184 2.9293 2.9293 6.1317 6.1317 8.7171 8.7171 8.8138 8.8138 15.5332 15.5332 16.8641 16.8641 16.8867 16.8867 18.6517 18.6587 k = 0.3333 0.5774 0.3589 ( 1242 PWs) bands (ev): 2.9042 2.9042 2.9138 2.9138 6.1772 6.1772 8.7122 8.7122 8.8102 8.8102 15.5450 15.5450 16.9878 16.9878 17.0049 17.0049 18.6117 18.6117 k = 0.3333 0.5774 0.3689 ( 1239 PWs) bands (ev): 2.8914 2.8914 2.8998 2.8998 6.2189 6.2189 8.7080 8.7080 8.8070 8.8070 15.5550 15.5550 17.1065 17.1065 17.1172 17.1172 18.5654 18.5655 k = 0.3333 0.5774 0.3788 ( 1239 PWs) bands (ev): 2.8800 2.8800 2.8874 2.8874 6.2565 6.2565 8.7043 8.7043 8.8043 8.8043 15.5632 15.5632 17.2193 17.2193 17.2225 17.2225 18.5200 18.5200 k = 0.3333 0.5774 0.3888 ( 1230 PWs) bands (ev): 2.8700 2.8700 2.8765 2.8765 6.2898 6.2898 8.7011 8.7011 8.8020 8.8020 15.5699 15.5699 17.3198 17.3198 17.3250 17.3250 18.4754 18.4754 k = 0.3333 0.5774 0.3988 ( 1230 PWs) bands (ev): 2.8615 2.8615 2.8672 2.8672 6.3184 6.3184 8.6985 8.6985 8.8001 8.8001 15.5751 15.5751 17.4076 17.4076 17.4224 17.4224 18.4320 18.4320 k = 0.3333 0.5774 0.4087 ( 1230 PWs) bands (ev): 2.8545 2.8545 2.8595 2.8595 6.3422 6.3422 8.6964 8.6964 8.7986 8.7986 15.5790 15.5790 17.4842 17.4842 17.5096 17.5096 18.3905 18.3905 k = 0.3333 0.5774 0.4187 ( 1230 PWs) bands (ev): 2.8490 2.8490 2.8536 2.8536 6.3609 6.3609 8.6947 8.6947 8.7974 8.7974 15.5819 15.5819 17.5475 17.5475 17.5841 17.5841 18.3527 18.3527 k = 0.3333 0.5774 0.4287 ( 1230 PWs) bands (ev): 2.8451 2.8451 2.8493 2.8493 6.3744 6.3744 8.6936 8.6936 8.7965 8.7965 15.5838 15.5838 17.5953 17.5953 17.6426 17.6426 18.3211 18.3211 k = 0.3333 0.5774 0.4387 ( 1230 PWs) bands (ev): 2.8428 2.8428 2.8467 2.8467 6.3825 6.3825 8.6929 8.6929 8.7960 8.7960 15.5849 15.5849 17.6253 17.6253 17.6806 17.6806 18.2994 18.2994 k = 0.3333 0.5774 0.4486 ( 1218 PWs) bands (ev): 2.8420 2.8420 2.8459 2.8459 6.3852 6.3852 8.6927 8.6927 8.7959 8.7959 15.5853 15.5853 17.6355 17.6355 17.6939 17.6939 18.2916 18.2917 Writing output data file ZrB2.save init_run : 0.05s CPU 0.15s WALL ( 1 calls) electrons : 33.11s CPU 34.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.11s CPU 34.35s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 462 calls) cegterg : 29.67s CPU 30.41s WALL ( 558 calls) Called by sum_band: Called by *egterg: h_psi : 13.73s CPU 14.52s WALL ( 8441 calls) s_psi : 0.24s CPU 0.24s WALL ( 8441 calls) g_psi : 0.04s CPU 0.04s WALL ( 7421 calls) cdiaghg : 15.55s CPU 15.84s WALL ( 7883 calls) cegterg:over : 0.94s CPU 0.95s WALL ( 7421 calls) cegterg:upda : 0.79s CPU 0.73s WALL ( 7421 calls) cegterg:last : 0.36s CPU 0.38s WALL ( 1579 calls) cdiaghg:chol : 0.88s CPU 0.86s WALL ( 7883 calls) cdiaghg:inve : 0.21s CPU 0.18s WALL ( 7883 calls) cdiaghg:para : 1.14s CPU 1.15s WALL ( 15766 calls) Called by h_psi: h_psi:vloc : 12.68s CPU 13.46s WALL ( 8441 calls) h_psi:vnl : 1.03s CPU 1.04s WALL ( 8441 calls) add_vuspsi : 0.36s CPU 0.40s WALL ( 8441 calls) General routines calbec : 0.63s CPU 0.61s WALL ( 8441 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.89s CPU 12.56s WALL ( 388364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.14s WALL ( 924 calls) Parallel routines fft_scatter : 6.52s CPU 7.07s WALL ( 388387 calls) PWSCF : 38.83s CPU 49.35s WALL This run was terminated on: 13:46: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=