Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:44 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: ./Si.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 17 5 576 576 91 Max 19 19 6 580 580 98 Sum 637 637 187 20811 20811 3417 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 529.0450 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.180959 celldm(2)= 1.000000 celldm(3)= 1.649737 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 1.649737 ) 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 0.606157 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8248684 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8248684 ) 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= 351 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0104167 0.0060141 -0.0000000), wk = 0.0028490 k( 3) = ( 0.0208333 0.0120281 -0.0000000), wk = 0.0028490 k( 4) = ( 0.0312500 0.0180422 -0.0000000), wk = 0.0028490 k( 5) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0028490 k( 6) = ( 0.0520833 0.0300703 -0.0000000), wk = 0.0028490 k( 7) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0028490 k( 8) = ( 0.0729167 0.0420985 -0.0000000), wk = 0.0028490 k( 9) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0028490 k( 10) = ( 0.0937500 0.0541266 -0.0000000), wk = 0.0028490 k( 11) = ( 0.1041667 0.0601407 -0.0000000), wk = 0.0028490 k( 12) = ( 0.1145833 0.0661547 -0.0000000), wk = 0.0028490 k( 13) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0028490 k( 14) = ( 0.1354167 0.0781829 -0.0000000), wk = 0.0028490 k( 15) = ( 0.1458333 0.0841969 -0.0000000), wk = 0.0028490 k( 16) = ( 0.1562500 0.0902110 -0.0000000), wk = 0.0028490 k( 17) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0028490 k( 18) = ( 0.1770833 0.1022391 -0.0000000), wk = 0.0028490 k( 19) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0028490 k( 20) = ( 0.1979167 0.1142672 -0.0000000), wk = 0.0028490 k( 21) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0028490 k( 22) = ( 0.2187500 0.1262954 -0.0000000), wk = 0.0028490 k( 23) = ( 0.2291667 0.1323094 -0.0000000), wk = 0.0028490 k( 24) = ( 0.2395833 0.1383235 -0.0000000), wk = 0.0028490 k( 25) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0028490 k( 26) = ( 0.2604167 0.1503516 -0.0000000), wk = 0.0028490 k( 27) = ( 0.2708333 0.1563657 -0.0000000), wk = 0.0028490 k( 28) = ( 0.2812500 0.1623798 -0.0000000), wk = 0.0028490 k( 29) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0028490 k( 30) = ( 0.3020833 0.1744079 -0.0000000), wk = 0.0028490 k( 31) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0028490 k( 32) = ( 0.3229167 0.1864360 -0.0000000), wk = 0.0028490 k( 33) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0028490 k( 34) = ( 0.3437500 0.1984642 -0.0000000), wk = 0.0028490 k( 35) = ( 0.3541667 0.2044782 -0.0000000), wk = 0.0028490 k( 36) = ( 0.3645833 0.2104923 -0.0000000), wk = 0.0028490 k( 37) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0028490 k( 38) = ( 0.3854167 0.2225204 -0.0000000), wk = 0.0028490 k( 39) = ( 0.3958333 0.2285345 -0.0000000), wk = 0.0028490 k( 40) = ( 0.4062500 0.2345485 -0.0000000), wk = 0.0028490 k( 41) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0028490 k( 42) = ( 0.4270833 0.2465767 -0.0000000), wk = 0.0028490 k( 43) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0028490 k( 44) = ( 0.4479167 0.2586048 -0.0000000), wk = 0.0028490 k( 45) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0028490 k( 46) = ( 0.4687500 0.2706329 -0.0000000), wk = 0.0028490 k( 47) = ( 0.4791667 0.2766470 -0.0000000), wk = 0.0028490 k( 48) = ( 0.4895833 0.2826611 -0.0000000), wk = 0.0028490 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 50) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 51) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0028490 k( 52) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0028490 k( 53) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0028490 k( 54) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0028490 k( 55) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0028490 k( 56) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0028490 k( 57) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0028490 k( 58) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0028490 k( 59) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0028490 k( 60) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0028490 k( 61) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0028490 k( 62) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0028490 k( 63) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0028490 k( 64) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0028490 k( 65) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0028490 k( 66) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0028490 k( 67) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0028490 k( 68) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0028490 k( 69) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0028490 k( 70) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0028490 k( 71) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0028490 k( 72) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0028490 k( 73) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0028490 k( 74) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0028490 k( 75) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0028490 k( 76) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0028490 k( 77) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0028490 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 79) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 80) = ( 0.3273810 0.5670404 -0.0000000), wk = 0.0028490 k( 81) = ( 0.3214286 0.5567306 -0.0000000), wk = 0.0028490 k( 82) = ( 0.3154762 0.5464208 -0.0000000), wk = 0.0028490 k( 83) = ( 0.3095238 0.5361110 -0.0000000), wk = 0.0028490 k( 84) = ( 0.3035714 0.5258011 -0.0000000), wk = 0.0028490 k( 85) = ( 0.2976190 0.5154913 -0.0000000), wk = 0.0028490 k( 86) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0028490 k( 87) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0028490 k( 88) = ( 0.2797619 0.4845618 -0.0000000), wk = 0.0028490 k( 89) = ( 0.2738095 0.4742520 -0.0000000), wk = 0.0028490 k( 90) = ( 0.2678571 0.4639422 -0.0000000), wk = 0.0028490 k( 91) = ( 0.2619048 0.4536324 -0.0000000), wk = 0.0028490 k( 92) = ( 0.2559524 0.4433225 -0.0000000), wk = 0.0028490 k( 93) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0028490 k( 94) = ( 0.2440476 0.4227029 -0.0000000), wk = 0.0028490 k( 95) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0028490 k( 96) = ( 0.2321429 0.4020832 -0.0000000), wk = 0.0028490 k( 97) = ( 0.2261905 0.3917734 -0.0000000), wk = 0.0028490 k( 98) = ( 0.2202381 0.3814636 -0.0000000), wk = 0.0028490 k( 99) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0028490 k( 100) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0028490 k( 101) = ( 0.2023810 0.3505341 -0.0000000), wk = 0.0028490 k( 102) = ( 0.1964286 0.3402243 -0.0000000), wk = 0.0028490 k( 103) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0028490 k( 104) = ( 0.1845238 0.3196046 -0.0000000), wk = 0.0028490 k( 105) = ( 0.1785714 0.3092948 -0.0000000), wk = 0.0028490 k( 106) = ( 0.1726190 0.2989850 -0.0000000), wk = 0.0028490 k( 107) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0028490 k( 108) = ( 0.1607143 0.2783653 -0.0000000), wk = 0.0028490 k( 109) = ( 0.1547619 0.2680555 -0.0000000), wk = 0.0028490 k( 110) = ( 0.1488095 0.2577456 -0.0000000), wk = 0.0028490 k( 111) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0028490 k( 112) = ( 0.1369048 0.2371260 -0.0000000), wk = 0.0028490 k( 113) = ( 0.1309524 0.2268162 -0.0000000), wk = 0.0028490 k( 114) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0028490 k( 115) = ( 0.1190476 0.2061965 -0.0000000), wk = 0.0028490 k( 116) = ( 0.1130952 0.1958867 -0.0000000), wk = 0.0028490 k( 117) = ( 0.1071429 0.1855769 -0.0000000), wk = 0.0028490 k( 118) = ( 0.1011905 0.1752671 -0.0000000), wk = 0.0028490 k( 119) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0028490 k( 120) = ( 0.0892857 0.1546474 -0.0000000), wk = 0.0028490 k( 121) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0028490 k( 122) = ( 0.0773810 0.1340277 -0.0000000), wk = 0.0028490 k( 123) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0028490 k( 124) = ( 0.0654762 0.1134081 -0.0000000), wk = 0.0028490 k( 125) = ( 0.0595238 0.1030983 -0.0000000), wk = 0.0028490 k( 126) = ( 0.0535714 0.0927884 -0.0000000), wk = 0.0028490 k( 127) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0028490 k( 128) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0028490 k( 129) = ( 0.0357143 0.0618590 -0.0000000), wk = 0.0028490 k( 130) = ( 0.0297619 0.0515491 -0.0000000), wk = 0.0028490 k( 131) = ( 0.0238095 0.0412393 -0.0000000), wk = 0.0028490 k( 132) = ( 0.0178571 0.0309295 -0.0000000), wk = 0.0028490 k( 133) = ( 0.0119048 0.0206196 -0.0000000), wk = 0.0028490 k( 134) = ( 0.0059524 0.0103098 -0.0000000), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.0116569), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.0233137), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.0349706), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.0466275), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.0582844), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.0699412), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.0815981), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.0932550), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.1049118), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.1165687), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.1282256), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.1398824), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.1515393), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.1631962), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.1748531), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.1865099), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.1981668), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.2098237), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.2214805), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.2331374), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.2447943), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.2564512), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.2681080), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.2797649), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.2914218), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.3030786), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.3030786), wk = 0.0028490 k( 164) = ( 0.0104167 0.0060141 0.3030786), wk = 0.0028490 k( 165) = ( 0.0208333 0.0120281 0.3030786), wk = 0.0028490 k( 166) = ( 0.0312500 0.0180422 0.3030786), wk = 0.0028490 k( 167) = ( 0.0416667 0.0240563 0.3030786), wk = 0.0028490 k( 168) = ( 0.0520833 0.0300703 0.3030786), wk = 0.0028490 k( 169) = ( 0.0625000 0.0360844 0.3030786), wk = 0.0028490 k( 170) = ( 0.0729167 0.0420985 0.3030786), wk = 0.0028490 k( 171) = ( 0.0833333 0.0481125 0.3030786), wk = 0.0028490 k( 172) = ( 0.0937500 0.0541266 0.3030786), wk = 0.0028490 k( 173) = ( 0.1041667 0.0601407 0.3030786), wk = 0.0028490 k( 174) = ( 0.1145833 0.0661547 0.3030786), wk = 0.0028490 k( 175) = ( 0.1250000 0.0721688 0.3030786), wk = 0.0028490 k( 176) = ( 0.1354167 0.0781829 0.3030786), wk = 0.0028490 k( 177) = ( 0.1458333 0.0841969 0.3030786), wk = 0.0028490 k( 178) = ( 0.1562500 0.0902110 0.3030786), wk = 0.0028490 k( 179) = ( 0.1666667 0.0962250 0.3030786), wk = 0.0028490 k( 180) = ( 0.1770833 0.1022391 0.3030786), wk = 0.0028490 k( 181) = ( 0.1875000 0.1082532 0.3030786), wk = 0.0028490 k( 182) = ( 0.1979167 0.1142672 0.3030786), wk = 0.0028490 k( 183) = ( 0.2083333 0.1202813 0.3030786), wk = 0.0028490 k( 184) = ( 0.2187500 0.1262954 0.3030786), wk = 0.0028490 k( 185) = ( 0.2291667 0.1323094 0.3030786), wk = 0.0028490 k( 186) = ( 0.2395833 0.1383235 0.3030786), wk = 0.0028490 k( 187) = ( 0.2500000 0.1443376 0.3030786), wk = 0.0028490 k( 188) = ( 0.2604167 0.1503516 0.3030786), wk = 0.0028490 k( 189) = ( 0.2708333 0.1563657 0.3030786), wk = 0.0028490 k( 190) = ( 0.2812500 0.1623798 0.3030786), wk = 0.0028490 k( 191) = ( 0.2916667 0.1683938 0.3030786), wk = 0.0028490 k( 192) = ( 0.3020833 0.1744079 0.3030786), wk = 0.0028490 k( 193) = ( 0.3125000 0.1804220 0.3030786), wk = 0.0028490 k( 194) = ( 0.3229167 0.1864360 0.3030786), wk = 0.0028490 k( 195) = ( 0.3333333 0.1924501 0.3030786), wk = 0.0028490 k( 196) = ( 0.3437500 0.1984642 0.3030786), wk = 0.0028490 k( 197) = ( 0.3541667 0.2044782 0.3030786), wk = 0.0028490 k( 198) = ( 0.3645833 0.2104923 0.3030786), wk = 0.0028490 k( 199) = ( 0.3750000 0.2165064 0.3030786), wk = 0.0028490 k( 200) = ( 0.3854167 0.2225204 0.3030786), wk = 0.0028490 k( 201) = ( 0.3958333 0.2285345 0.3030786), wk = 0.0028490 k( 202) = ( 0.4062500 0.2345485 0.3030786), wk = 0.0028490 k( 203) = ( 0.4166667 0.2405626 0.3030786), wk = 0.0028490 k( 204) = ( 0.4270833 0.2465767 0.3030786), wk = 0.0028490 k( 205) = ( 0.4375000 0.2525907 0.3030786), wk = 0.0028490 k( 206) = ( 0.4479167 0.2586048 0.3030786), wk = 0.0028490 k( 207) = ( 0.4583333 0.2646189 0.3030786), wk = 0.0028490 k( 208) = ( 0.4687500 0.2706329 0.3030786), wk = 0.0028490 k( 209) = ( 0.4791667 0.2766470 0.3030786), wk = 0.0028490 k( 210) = ( 0.4895833 0.2826611 0.3030786), wk = 0.0028490 k( 211) = ( 0.5000000 0.2886751 0.3030786), wk = 0.0028490 k( 212) = ( 0.5000000 0.2886751 0.3030786), wk = 0.0028490 k( 213) = ( 0.4940476 0.2989850 0.3030786), wk = 0.0028490 k( 214) = ( 0.4880952 0.3092948 0.3030786), wk = 0.0028490 k( 215) = ( 0.4821429 0.3196046 0.3030786), wk = 0.0028490 k( 216) = ( 0.4761905 0.3299144 0.3030786), wk = 0.0028490 k( 217) = ( 0.4702381 0.3402243 0.3030786), wk = 0.0028490 k( 218) = ( 0.4642857 0.3505341 0.3030786), wk = 0.0028490 k( 219) = ( 0.4583333 0.3608439 0.3030786), wk = 0.0028490 k( 220) = ( 0.4523810 0.3711537 0.3030786), wk = 0.0028490 k( 221) = ( 0.4464286 0.3814636 0.3030786), wk = 0.0028490 k( 222) = ( 0.4404762 0.3917734 0.3030786), wk = 0.0028490 k( 223) = ( 0.4345238 0.4020832 0.3030786), wk = 0.0028490 k( 224) = ( 0.4285714 0.4123930 0.3030786), wk = 0.0028490 k( 225) = ( 0.4226190 0.4227029 0.3030786), wk = 0.0028490 k( 226) = ( 0.4166667 0.4330127 0.3030786), wk = 0.0028490 k( 227) = ( 0.4107143 0.4433225 0.3030786), wk = 0.0028490 k( 228) = ( 0.4047619 0.4536324 0.3030786), wk = 0.0028490 k( 229) = ( 0.3988095 0.4639422 0.3030786), wk = 0.0028490 k( 230) = ( 0.3928571 0.4742520 0.3030786), wk = 0.0028490 k( 231) = ( 0.3869048 0.4845618 0.3030786), wk = 0.0028490 k( 232) = ( 0.3809524 0.4948717 0.3030786), wk = 0.0028490 k( 233) = ( 0.3750000 0.5051815 0.3030786), wk = 0.0028490 k( 234) = ( 0.3690476 0.5154913 0.3030786), wk = 0.0028490 k( 235) = ( 0.3630952 0.5258011 0.3030786), wk = 0.0028490 k( 236) = ( 0.3571429 0.5361110 0.3030786), wk = 0.0028490 k( 237) = ( 0.3511905 0.5464208 0.3030786), wk = 0.0028490 k( 238) = ( 0.3452381 0.5567306 0.3030786), wk = 0.0028490 k( 239) = ( 0.3392857 0.5670404 0.3030786), wk = 0.0028490 k( 240) = ( 0.3333333 0.5773503 0.3030786), wk = 0.0028490 k( 241) = ( 0.3333333 0.5773503 0.3030786), wk = 0.0028490 k( 242) = ( 0.3273810 0.5670404 0.3030786), wk = 0.0028490 k( 243) = ( 0.3214286 0.5567306 0.3030786), wk = 0.0028490 k( 244) = ( 0.3154762 0.5464208 0.3030786), wk = 0.0028490 k( 245) = ( 0.3095238 0.5361110 0.3030786), wk = 0.0028490 k( 246) = ( 0.3035714 0.5258011 0.3030786), wk = 0.0028490 k( 247) = ( 0.2976190 0.5154913 0.3030786), wk = 0.0028490 k( 248) = ( 0.2916667 0.5051815 0.3030786), wk = 0.0028490 k( 249) = ( 0.2857143 0.4948717 0.3030786), wk = 0.0028490 k( 250) = ( 0.2797619 0.4845618 0.3030786), wk = 0.0028490 k( 251) = ( 0.2738095 0.4742520 0.3030786), wk = 0.0028490 k( 252) = ( 0.2678571 0.4639422 0.3030786), wk = 0.0028490 k( 253) = ( 0.2619048 0.4536324 0.3030786), wk = 0.0028490 k( 254) = ( 0.2559524 0.4433225 0.3030786), wk = 0.0028490 k( 255) = ( 0.2500000 0.4330127 0.3030786), wk = 0.0028490 k( 256) = ( 0.2440476 0.4227029 0.3030786), wk = 0.0028490 k( 257) = ( 0.2380952 0.4123931 0.3030786), wk = 0.0028490 k( 258) = ( 0.2321429 0.4020832 0.3030786), wk = 0.0028490 k( 259) = ( 0.2261905 0.3917734 0.3030786), wk = 0.0028490 k( 260) = ( 0.2202381 0.3814636 0.3030786), wk = 0.0028490 k( 261) = ( 0.2142857 0.3711537 0.3030786), wk = 0.0028490 k( 262) = ( 0.2083333 0.3608439 0.3030786), wk = 0.0028490 k( 263) = ( 0.2023810 0.3505341 0.3030786), wk = 0.0028490 k( 264) = ( 0.1964286 0.3402243 0.3030786), wk = 0.0028490 k( 265) = ( 0.1904762 0.3299144 0.3030786), wk = 0.0028490 k( 266) = ( 0.1845238 0.3196046 0.3030786), wk = 0.0028490 k( 267) = ( 0.1785714 0.3092948 0.3030786), wk = 0.0028490 k( 268) = ( 0.1726190 0.2989850 0.3030786), wk = 0.0028490 k( 269) = ( 0.1666667 0.2886751 0.3030786), wk = 0.0028490 k( 270) = ( 0.1607143 0.2783653 0.3030786), wk = 0.0028490 k( 271) = ( 0.1547619 0.2680555 0.3030786), wk = 0.0028490 k( 272) = ( 0.1488095 0.2577456 0.3030786), wk = 0.0028490 k( 273) = ( 0.1428571 0.2474358 0.3030786), wk = 0.0028490 k( 274) = ( 0.1369048 0.2371260 0.3030786), wk = 0.0028490 k( 275) = ( 0.1309524 0.2268162 0.3030786), wk = 0.0028490 k( 276) = ( 0.1250000 0.2165064 0.3030786), wk = 0.0028490 k( 277) = ( 0.1190476 0.2061965 0.3030786), wk = 0.0028490 k( 278) = ( 0.1130952 0.1958867 0.3030786), wk = 0.0028490 k( 279) = ( 0.1071429 0.1855769 0.3030786), wk = 0.0028490 k( 280) = ( 0.1011905 0.1752671 0.3030786), wk = 0.0028490 k( 281) = ( 0.0952381 0.1649572 0.3030786), wk = 0.0028490 k( 282) = ( 0.0892857 0.1546474 0.3030786), wk = 0.0028490 k( 283) = ( 0.0833333 0.1443376 0.3030786), wk = 0.0028490 k( 284) = ( 0.0773810 0.1340277 0.3030786), wk = 0.0028490 k( 285) = ( 0.0714286 0.1237179 0.3030786), wk = 0.0028490 k( 286) = ( 0.0654762 0.1134081 0.3030786), wk = 0.0028490 k( 287) = ( 0.0595238 0.1030983 0.3030786), wk = 0.0028490 k( 288) = ( 0.0535714 0.0927884 0.3030786), wk = 0.0028490 k( 289) = ( 0.0476191 0.0824786 0.3030786), wk = 0.0028490 k( 290) = ( 0.0416667 0.0721688 0.3030786), wk = 0.0028490 k( 291) = ( 0.0357143 0.0618590 0.3030786), wk = 0.0028490 k( 292) = ( 0.0297619 0.0515491 0.3030786), wk = 0.0028490 k( 293) = ( 0.0238095 0.0412393 0.3030786), wk = 0.0028490 k( 294) = ( 0.0178571 0.0309295 0.3030786), wk = 0.0028490 k( 295) = ( 0.0119048 0.0206196 0.3030786), wk = 0.0028490 k( 296) = ( 0.0059524 0.0103098 0.3030786), wk = 0.0028490 k( 297) = ( 0.0000000 0.0000000 0.3030786), wk = 0.0028490 k( 298) = ( 0.5000000 0.2886751 0.3030786), wk = 0.0028490 k( 299) = ( 0.5000000 0.2886751 0.2914218), wk = 0.0028490 k( 300) = ( 0.5000000 0.2886751 0.2797649), wk = 0.0028490 k( 301) = ( 0.5000000 0.2886751 0.2681080), wk = 0.0028490 k( 302) = ( 0.5000000 0.2886751 0.2564512), wk = 0.0028490 k( 303) = ( 0.5000000 0.2886751 0.2447943), wk = 0.0028490 k( 304) = ( 0.5000000 0.2886751 0.2331374), wk = 0.0028490 k( 305) = ( 0.5000000 0.2886751 0.2214805), wk = 0.0028490 k( 306) = ( 0.5000000 0.2886751 0.2098237), wk = 0.0028490 k( 307) = ( 0.5000000 0.2886751 0.1981668), wk = 0.0028490 k( 308) = ( 0.5000000 0.2886751 0.1865099), wk = 0.0028490 k( 309) = ( 0.5000000 0.2886751 0.1748531), wk = 0.0028490 k( 310) = ( 0.5000000 0.2886751 0.1631962), wk = 0.0028490 k( 311) = ( 0.5000000 0.2886751 0.1515393), wk = 0.0028490 k( 312) = ( 0.5000000 0.2886751 0.1398824), wk = 0.0028490 k( 313) = ( 0.5000000 0.2886751 0.1282256), wk = 0.0028490 k( 314) = ( 0.5000000 0.2886751 0.1165687), wk = 0.0028490 k( 315) = ( 0.5000000 0.2886751 0.1049118), wk = 0.0028490 k( 316) = ( 0.5000000 0.2886751 0.0932550), wk = 0.0028490 k( 317) = ( 0.5000000 0.2886751 0.0815981), wk = 0.0028490 k( 318) = ( 0.5000000 0.2886751 0.0699412), wk = 0.0028490 k( 319) = ( 0.5000000 0.2886751 0.0582844), wk = 0.0028490 k( 320) = ( 0.5000000 0.2886751 0.0466275), wk = 0.0028490 k( 321) = ( 0.5000000 0.2886751 0.0349706), wk = 0.0028490 k( 322) = ( 0.5000000 0.2886751 0.0233137), wk = 0.0028490 k( 323) = ( 0.5000000 0.2886751 0.0116569), wk = 0.0028490 k( 324) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0028490 k( 325) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0028490 k( 326) = ( 0.3333333 0.5773503 0.0116569), wk = 0.0028490 k( 327) = ( 0.3333333 0.5773503 0.0233137), wk = 0.0028490 k( 328) = ( 0.3333333 0.5773503 0.0349706), wk = 0.0028490 k( 329) = ( 0.3333333 0.5773503 0.0466275), wk = 0.0028490 k( 330) = ( 0.3333333 0.5773503 0.0582844), wk = 0.0028490 k( 331) = ( 0.3333333 0.5773503 0.0699412), wk = 0.0028490 k( 332) = ( 0.3333333 0.5773503 0.0815981), wk = 0.0028490 k( 333) = ( 0.3333333 0.5773503 0.0932550), wk = 0.0028490 k( 334) = ( 0.3333333 0.5773503 0.1049118), wk = 0.0028490 k( 335) = ( 0.3333333 0.5773503 0.1165687), wk = 0.0028490 k( 336) = ( 0.3333333 0.5773503 0.1282256), wk = 0.0028490 k( 337) = ( 0.3333333 0.5773503 0.1398824), wk = 0.0028490 k( 338) = ( 0.3333333 0.5773503 0.1515393), wk = 0.0028490 k( 339) = ( 0.3333333 0.5773503 0.1631962), wk = 0.0028490 k( 340) = ( 0.3333333 0.5773503 0.1748531), wk = 0.0028490 k( 341) = ( 0.3333333 0.5773503 0.1865099), wk = 0.0028490 k( 342) = ( 0.3333333 0.5773503 0.1981668), wk = 0.0028490 k( 343) = ( 0.3333333 0.5773503 0.2098237), wk = 0.0028490 k( 344) = ( 0.3333333 0.5773503 0.2214805), wk = 0.0028490 k( 345) = ( 0.3333333 0.5773503 0.2331374), wk = 0.0028490 k( 346) = ( 0.3333333 0.5773503 0.2447943), wk = 0.0028490 k( 347) = ( 0.3333333 0.5773503 0.2564512), wk = 0.0028490 k( 348) = ( 0.3333333 0.5773503 0.2681080), wk = 0.0028490 k( 349) = ( 0.3333333 0.5773503 0.2797649), wk = 0.0028490 k( 350) = ( 0.3333333 0.5773503 0.2914218), wk = 0.0028490 k( 351) = ( 0.3333333 0.5773503 0.3030786), wk = 0.0028490 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0028490 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0028490 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0028490 k( 5) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0028490 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0028490 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0028490 k( 8) = ( 0.0729167 0.0000000 -0.0000000), wk = 0.0028490 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0028490 k( 10) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0028490 k( 11) = ( 0.1041667 0.0000000 0.0000000), wk = 0.0028490 k( 12) = ( 0.1145833 -0.0000000 0.0000000), wk = 0.0028490 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028490 k( 14) = ( 0.1354167 0.0000000 0.0000000), wk = 0.0028490 k( 15) = ( 0.1458333 0.0000000 0.0000000), wk = 0.0028490 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0028490 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0028490 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0028490 k( 19) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0028490 k( 20) = ( 0.1979167 0.0000000 0.0000000), wk = 0.0028490 k( 21) = ( 0.2083333 -0.0000000 0.0000000), wk = 0.0028490 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0028490 k( 23) = ( 0.2291667 0.0000000 0.0000000), wk = 0.0028490 k( 24) = ( 0.2395833 0.0000000 -0.0000000), wk = 0.0028490 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028490 k( 26) = ( 0.2604167 0.0000000 -0.0000000), wk = 0.0028490 k( 27) = ( 0.2708333 0.0000000 -0.0000000), wk = 0.0028490 k( 28) = ( 0.2812500 0.0000000 -0.0000000), wk = 0.0028490 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0028490 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0028490 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0028490 k( 32) = ( 0.3229167 0.0000000 0.0000000), wk = 0.0028490 k( 33) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0028490 k( 34) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0028490 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0028490 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0028490 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028490 k( 38) = ( 0.3854167 0.0000000 0.0000000), wk = 0.0028490 k( 39) = ( 0.3958333 -0.0000000 -0.0000000), wk = 0.0028490 k( 40) = ( 0.4062500 -0.0000000 -0.0000000), wk = 0.0028490 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028490 k( 42) = ( 0.4270833 0.0000000 -0.0000000), wk = 0.0028490 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0028490 k( 44) = ( 0.4479167 0.0000000 0.0000000), wk = 0.0028490 k( 45) = ( 0.4583333 0.0000000 -0.0000000), wk = 0.0028490 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0028490 k( 47) = ( 0.4791667 -0.0000000 0.0000000), wk = 0.0028490 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0028490 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 51) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0028490 k( 52) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0028490 k( 53) = ( 0.4821429 0.0357143 -0.0000000), wk = 0.0028490 k( 54) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0028490 k( 55) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0028490 k( 56) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0028490 k( 57) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0028490 k( 58) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0028490 k( 59) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0028490 k( 60) = ( 0.4404762 0.1190476 -0.0000000), wk = 0.0028490 k( 61) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0028490 k( 62) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0028490 k( 63) = ( 0.4226190 0.1547619 0.0000000), wk = 0.0028490 k( 64) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0028490 k( 65) = ( 0.4107143 0.1785714 -0.0000000), wk = 0.0028490 k( 66) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0028490 k( 67) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0028490 k( 68) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0028490 k( 69) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0028490 k( 70) = ( 0.3809524 0.2380952 -0.0000000), wk = 0.0028490 k( 71) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028490 k( 72) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0028490 k( 73) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0028490 k( 74) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0028490 k( 75) = ( 0.3511905 0.2976190 -0.0000000), wk = 0.0028490 k( 76) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0028490 k( 77) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0028490 k( 78) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 79) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 80) = ( 0.3273810 0.3273810 0.0000000), wk = 0.0028490 k( 81) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0028490 k( 82) = ( 0.3154762 0.3154762 0.0000000), wk = 0.0028490 k( 83) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0028490 k( 84) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0028490 k( 85) = ( 0.2976190 0.2976191 0.0000000), wk = 0.0028490 k( 86) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0028490 k( 87) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0028490 k( 88) = ( 0.2797619 0.2797619 0.0000000), wk = 0.0028490 k( 89) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0028490 k( 90) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0028490 k( 91) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0028490 k( 92) = ( 0.2559524 0.2559524 0.0000000), wk = 0.0028490 k( 93) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0028490 k( 94) = ( 0.2440476 0.2440476 0.0000000), wk = 0.0028490 k( 95) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0028490 k( 96) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0028490 k( 97) = ( 0.2261905 0.2261905 0.0000000), wk = 0.0028490 k( 98) = ( 0.2202381 0.2202381 0.0000000), wk = 0.0028490 k( 99) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0028490 k( 100) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0028490 k( 101) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0028490 k( 102) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0028490 k( 103) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0028490 k( 104) = ( 0.1845238 0.1845238 -0.0000000), wk = 0.0028490 k( 105) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0028490 k( 106) = ( 0.1726190 0.1726190 -0.0000000), wk = 0.0028490 k( 107) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028490 k( 108) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0028490 k( 109) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0028490 k( 110) = ( 0.1488095 0.1488095 0.0000000), wk = 0.0028490 k( 111) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0028490 k( 112) = ( 0.1369048 0.1369048 0.0000000), wk = 0.0028490 k( 113) = ( 0.1309524 0.1309524 -0.0000000), wk = 0.0028490 k( 114) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0028490 k( 115) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0028490 k( 116) = ( 0.1130952 0.1130952 0.0000000), wk = 0.0028490 k( 117) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0028490 k( 118) = ( 0.1011905 0.1011905 0.0000000), wk = 0.0028490 k( 119) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0028490 k( 120) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0028490 k( 121) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0028490 k( 122) = ( 0.0773810 0.0773810 0.0000000), wk = 0.0028490 k( 123) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0028490 k( 124) = ( 0.0654762 0.0654762 -0.0000000), wk = 0.0028490 k( 125) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0028490 k( 126) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0028490 k( 127) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0028490 k( 128) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0028490 k( 129) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0028490 k( 130) = ( 0.0297619 0.0297619 0.0000000), wk = 0.0028490 k( 131) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0028490 k( 132) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0028490 k( 133) = ( 0.0119048 0.0119048 -0.0000000), wk = 0.0028490 k( 134) = ( 0.0059524 0.0059524 -0.0000000), wk = 0.0028490 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028490 k( 137) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0028490 k( 138) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0028490 k( 139) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0028490 k( 140) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0028490 k( 141) = ( 0.0000000 0.0000000 0.0961539), wk = 0.0028490 k( 142) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0028490 k( 143) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0028490 k( 144) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0028490 k( 145) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0028490 k( 146) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0028490 k( 147) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0028490 k( 148) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0028490 k( 149) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028490 k( 150) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0028490 k( 151) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0028490 k( 152) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0028490 k( 153) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0028490 k( 154) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0028490 k( 155) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0028490 k( 156) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0028490 k( 157) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0028490 k( 158) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0028490 k( 159) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0028490 k( 160) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0028490 k( 161) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0028490 k( 162) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 164) = ( 0.0104167 0.0000000 0.5000000), wk = 0.0028490 k( 165) = ( 0.0208333 -0.0000000 0.5000000), wk = 0.0028490 k( 166) = ( 0.0312500 0.0000000 0.5000000), wk = 0.0028490 k( 167) = ( 0.0416667 0.0000000 0.5000000), wk = 0.0028490 k( 168) = ( 0.0520833 -0.0000000 0.5000000), wk = 0.0028490 k( 169) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0028490 k( 170) = ( 0.0729167 0.0000000 0.5000000), wk = 0.0028490 k( 171) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0028490 k( 172) = ( 0.0937500 0.0000000 0.5000000), wk = 0.0028490 k( 173) = ( 0.1041667 0.0000000 0.5000000), wk = 0.0028490 k( 174) = ( 0.1145833 -0.0000000 0.5000000), wk = 0.0028490 k( 175) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0028490 k( 176) = ( 0.1354167 0.0000000 0.5000000), wk = 0.0028490 k( 177) = ( 0.1458333 0.0000000 0.5000000), wk = 0.0028490 k( 178) = ( 0.1562500 -0.0000000 0.5000000), wk = 0.0028490 k( 179) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0028490 k( 180) = ( 0.1770833 0.0000000 0.5000000), wk = 0.0028490 k( 181) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0028490 k( 182) = ( 0.1979167 0.0000000 0.5000000), wk = 0.0028490 k( 183) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0028490 k( 184) = ( 0.2187500 0.0000000 0.5000000), wk = 0.0028490 k( 185) = ( 0.2291667 0.0000000 0.5000000), wk = 0.0028490 k( 186) = ( 0.2395833 0.0000000 0.5000000), wk = 0.0028490 k( 187) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0028490 k( 188) = ( 0.2604167 0.0000000 0.5000000), wk = 0.0028490 k( 189) = ( 0.2708333 0.0000000 0.5000000), wk = 0.0028490 k( 190) = ( 0.2812500 0.0000000 0.5000000), wk = 0.0028490 k( 191) = ( 0.2916667 0.0000000 0.5000000), wk = 0.0028490 k( 192) = ( 0.3020833 -0.0000000 0.5000000), wk = 0.0028490 k( 193) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0028490 k( 194) = ( 0.3229167 0.0000000 0.5000000), wk = 0.0028490 k( 195) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0028490 k( 196) = ( 0.3437500 0.0000000 0.5000000), wk = 0.0028490 k( 197) = ( 0.3541667 0.0000000 0.5000000), wk = 0.0028490 k( 198) = ( 0.3645833 -0.0000000 0.5000000), wk = 0.0028490 k( 199) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0028490 k( 200) = ( 0.3854167 0.0000000 0.5000000), wk = 0.0028490 k( 201) = ( 0.3958333 -0.0000000 0.5000000), wk = 0.0028490 k( 202) = ( 0.4062500 -0.0000000 0.5000000), wk = 0.0028490 k( 203) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0028490 k( 204) = ( 0.4270833 0.0000000 0.5000000), wk = 0.0028490 k( 205) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0028490 k( 206) = ( 0.4479167 0.0000000 0.5000000), wk = 0.0028490 k( 207) = ( 0.4583333 0.0000000 0.5000000), wk = 0.0028490 k( 208) = ( 0.4687500 -0.0000000 0.5000000), wk = 0.0028490 k( 209) = ( 0.4791667 -0.0000000 0.5000000), wk = 0.0028490 k( 210) = ( 0.4895833 -0.0000000 0.5000000), wk = 0.0028490 k( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 212) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 213) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0028490 k( 214) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0028490 k( 215) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0028490 k( 216) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0028490 k( 217) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0028490 k( 218) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0028490 k( 219) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0028490 k( 220) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0028490 k( 221) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0028490 k( 222) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0028490 k( 223) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0028490 k( 224) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0028490 k( 225) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0028490 k( 226) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0028490 k( 227) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0028490 k( 228) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0028490 k( 229) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0028490 k( 230) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0028490 k( 231) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0028490 k( 232) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0028490 k( 233) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0028490 k( 234) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0028490 k( 235) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0028490 k( 236) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0028490 k( 237) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0028490 k( 238) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0028490 k( 239) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0028490 k( 240) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 k( 241) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 k( 242) = ( 0.3273810 0.3273810 0.5000000), wk = 0.0028490 k( 243) = ( 0.3214286 0.3214286 0.5000000), wk = 0.0028490 k( 244) = ( 0.3154762 0.3154762 0.5000000), wk = 0.0028490 k( 245) = ( 0.3095238 0.3095238 0.5000000), wk = 0.0028490 k( 246) = ( 0.3035714 0.3035714 0.5000000), wk = 0.0028490 k( 247) = ( 0.2976190 0.2976191 0.5000000), wk = 0.0028490 k( 248) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0028490 k( 249) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0028490 k( 250) = ( 0.2797619 0.2797619 0.5000000), wk = 0.0028490 k( 251) = ( 0.2738095 0.2738095 0.5000000), wk = 0.0028490 k( 252) = ( 0.2678571 0.2678571 0.5000000), wk = 0.0028490 k( 253) = ( 0.2619048 0.2619048 0.5000000), wk = 0.0028490 k( 254) = ( 0.2559524 0.2559524 0.5000000), wk = 0.0028490 k( 255) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028490 k( 256) = ( 0.2440476 0.2440476 0.5000000), wk = 0.0028490 k( 257) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0028490 k( 258) = ( 0.2321429 0.2321429 0.5000000), wk = 0.0028490 k( 259) = ( 0.2261905 0.2261905 0.5000000), wk = 0.0028490 k( 260) = ( 0.2202381 0.2202381 0.5000000), wk = 0.0028490 k( 261) = ( 0.2142857 0.2142857 0.5000000), wk = 0.0028490 k( 262) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0028490 k( 263) = ( 0.2023810 0.2023810 0.5000000), wk = 0.0028490 k( 264) = ( 0.1964286 0.1964286 0.5000000), wk = 0.0028490 k( 265) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0028490 k( 266) = ( 0.1845238 0.1845238 0.5000000), wk = 0.0028490 k( 267) = ( 0.1785714 0.1785714 0.5000000), wk = 0.0028490 k( 268) = ( 0.1726190 0.1726190 0.5000000), wk = 0.0028490 k( 269) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0028490 k( 270) = ( 0.1607143 0.1607143 0.5000000), wk = 0.0028490 k( 271) = ( 0.1547619 0.1547619 0.5000000), wk = 0.0028490 k( 272) = ( 0.1488095 0.1488095 0.5000000), wk = 0.0028490 k( 273) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0028490 k( 274) = ( 0.1369048 0.1369048 0.5000000), wk = 0.0028490 k( 275) = ( 0.1309524 0.1309524 0.5000000), wk = 0.0028490 k( 276) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0028490 k( 277) = ( 0.1190476 0.1190476 0.5000000), wk = 0.0028490 k( 278) = ( 0.1130952 0.1130952 0.5000000), wk = 0.0028490 k( 279) = ( 0.1071429 0.1071429 0.5000000), wk = 0.0028490 k( 280) = ( 0.1011905 0.1011905 0.5000000), wk = 0.0028490 k( 281) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0028490 k( 282) = ( 0.0892857 0.0892857 0.5000000), wk = 0.0028490 k( 283) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0028490 k( 284) = ( 0.0773810 0.0773810 0.5000000), wk = 0.0028490 k( 285) = ( 0.0714286 0.0714286 0.5000000), wk = 0.0028490 k( 286) = ( 0.0654762 0.0654762 0.5000000), wk = 0.0028490 k( 287) = ( 0.0595238 0.0595238 0.5000000), wk = 0.0028490 k( 288) = ( 0.0535714 0.0535714 0.5000000), wk = 0.0028490 k( 289) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0028490 k( 290) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0028490 k( 291) = ( 0.0357143 0.0357143 0.5000000), wk = 0.0028490 k( 292) = ( 0.0297619 0.0297619 0.5000000), wk = 0.0028490 k( 293) = ( 0.0238095 0.0238095 0.5000000), wk = 0.0028490 k( 294) = ( 0.0178571 0.0178571 0.5000000), wk = 0.0028490 k( 295) = ( 0.0119048 0.0119048 0.5000000), wk = 0.0028490 k( 296) = ( 0.0059524 0.0059524 0.5000000), wk = 0.0028490 k( 297) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028490 k( 298) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028490 k( 299) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0028490 k( 300) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0028490 k( 301) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0028490 k( 302) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0028490 k( 303) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0028490 k( 304) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0028490 k( 305) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0028490 k( 306) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0028490 k( 307) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0028490 k( 308) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0028490 k( 309) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0028490 k( 310) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0028490 k( 311) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0028490 k( 312) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0028490 k( 313) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0028490 k( 314) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0028490 k( 315) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0028490 k( 316) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0028490 k( 317) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0028490 k( 318) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0028490 k( 319) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0028490 k( 320) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0028490 k( 321) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0028490 k( 322) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0028490 k( 323) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0028490 k( 324) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0028490 k( 325) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028490 k( 326) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0028490 k( 327) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0028490 k( 328) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0028490 k( 329) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0028490 k( 330) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0028490 k( 331) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0028490 k( 332) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0028490 k( 333) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0028490 k( 334) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0028490 k( 335) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0028490 k( 336) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0028490 k( 337) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0028490 k( 338) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0028490 k( 339) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0028490 k( 340) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0028490 k( 341) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0028490 k( 342) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0028490 k( 343) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0028490 k( 344) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0028490 k( 345) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0028490 k( 346) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0028490 k( 347) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0028490 k( 348) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0028490 k( 349) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0028490 k( 350) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0028490 k( 351) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0028490 Dense grid: 20811 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 152, 24) NL pseudopotentials 0.16 Mb ( 76, 136) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 577) G-vector shells 0.00 Mb ( 279) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 152, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.10 Mb ( 136, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Si.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.9 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.8 secs Computing kpt #: 28 total cpu time spent up to now is 5.9 secs Computing kpt #: 29 total cpu time spent up to now is 6.1 secs Computing kpt #: 30 total cpu time spent up to now is 6.2 secs Computing kpt #: 31 total cpu time spent up to now is 6.4 secs Computing kpt #: 32 total cpu time spent up to now is 6.6 secs Computing kpt #: 33 total cpu time spent up to now is 6.7 secs Computing kpt #: 34 total cpu time spent up to now is 6.9 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.2 secs Computing kpt #: 37 total cpu time spent up to now is 7.3 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.8 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.2 secs Computing kpt #: 44 total cpu time spent up to now is 8.3 secs Computing kpt #: 45 total cpu time spent up to now is 8.5 secs Computing kpt #: 46 total cpu time spent up to now is 8.6 secs Computing kpt #: 47 total cpu time spent up to now is 8.7 secs Computing kpt #: 48 total cpu time spent up to now is 8.9 secs Computing kpt #: 49 total cpu time spent up to now is 9.0 secs Computing kpt #: 50 total cpu time spent up to now is 9.1 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.4 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.7 secs Computing kpt #: 55 total cpu time spent up to now is 9.9 secs Computing kpt #: 56 total cpu time spent up to now is 10.0 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.3 secs Computing kpt #: 59 total cpu time spent up to now is 10.5 secs Computing kpt #: 60 total cpu time spent up to now is 10.6 secs Computing kpt #: 61 total cpu time spent up to now is 10.8 secs Computing kpt #: 62 total cpu time spent up to now is 11.0 secs Computing kpt #: 63 total cpu time spent up to now is 11.1 secs Computing kpt #: 64 total cpu time spent up to now is 11.3 secs Computing kpt #: 65 total cpu time spent up to now is 11.5 secs Computing kpt #: 66 total cpu time spent up to now is 11.6 secs Computing kpt #: 67 total cpu time spent up to now is 11.8 secs Computing kpt #: 68 total cpu time spent up to now is 12.0 secs Computing kpt #: 69 total cpu time spent up to now is 12.2 secs Computing kpt #: 70 total cpu time spent up to now is 12.4 secs Computing kpt #: 71 total cpu time spent up to now is 12.6 secs Computing kpt #: 72 total cpu time spent up to now is 12.7 secs Computing kpt #: 73 total cpu time spent up to now is 12.9 secs Computing kpt #: 74 total cpu time spent up to now is 13.2 secs Computing kpt #: 75 total cpu time spent up to now is 13.4 secs Computing kpt #: 76 total cpu time spent up to now is 13.7 secs Computing kpt #: 77 total cpu time spent up to now is 14.0 secs Computing kpt #: 78 total cpu time spent up to now is 14.2 secs Computing kpt #: 79 total cpu time spent up to now is 14.4 secs Computing kpt #: 80 total cpu time spent up to now is 14.7 secs Computing kpt #: 81 total cpu time spent up to now is 15.0 secs Computing kpt #: 82 total cpu time spent up to now is 15.2 secs Computing kpt #: 83 total cpu time spent up to now is 15.4 secs Computing kpt #: 84 total cpu time spent up to now is 15.7 secs Computing kpt #: 85 total cpu time spent up to now is 15.9 secs Computing kpt #: 86 total cpu time spent up to now is 16.1 secs Computing kpt #: 87 total cpu time spent up to now is 16.2 secs Computing kpt #: 88 total cpu time spent up to now is 16.4 secs Computing kpt #: 89 total cpu time spent up to now is 16.5 secs Computing kpt #: 90 total cpu time spent up to now is 16.6 secs Computing kpt #: 91 total cpu time spent up to now is 16.8 secs Computing kpt #: 92 total cpu time spent up to now is 16.9 secs Computing kpt #: 93 total cpu time spent up to now is 17.1 secs Computing kpt #: 94 total cpu time spent up to now is 17.2 secs Computing kpt #: 95 total cpu time spent up to now is 17.4 secs Computing kpt #: 96 total cpu time spent up to now is 17.5 secs Computing kpt #: 97 total cpu time spent up to now is 17.6 secs Computing kpt #: 98 total cpu time spent up to now is 17.8 secs Computing kpt #: 99 total cpu time spent up to now is 17.9 secs Computing kpt #: 100 total cpu time spent up to now is 18.1 secs Computing kpt #: 101 total cpu time spent up to now is 18.2 secs Computing kpt #: 102 total cpu time spent up to now is 18.3 secs Computing kpt #: 103 total cpu time spent up to now is 18.5 secs Computing kpt #: 104 total cpu time spent up to now is 18.6 secs Computing kpt #: 105 total cpu time spent up to now is 18.7 secs Computing kpt #: 106 total cpu time spent up to now is 18.9 secs Computing kpt #: 107 total cpu time spent up to now is 19.0 secs Computing kpt #: 108 total cpu time spent up to now is 19.1 secs Computing kpt #: 109 total cpu time spent up to now is 19.3 secs Computing kpt #: 110 total cpu time spent up to now is 19.4 secs Computing kpt #: 111 total cpu time spent up to now is 19.6 secs Computing kpt #: 112 total cpu time spent up to now is 19.7 secs Computing kpt #: 113 total cpu time spent up to now is 19.8 secs Computing kpt #: 114 total cpu time spent up to now is 20.0 secs Computing kpt #: 115 total cpu time spent up to now is 20.1 secs Computing kpt #: 116 total cpu time spent up to now is 20.2 secs Computing kpt #: 117 total cpu time spent up to now is 20.4 secs Computing kpt #: 118 total cpu time spent up to now is 20.5 secs Computing kpt #: 119 total cpu time spent up to now is 20.6 secs Computing kpt #: 120 total cpu time spent up to now is 20.8 secs Computing kpt #: 121 total cpu time spent up to now is 20.9 secs Computing kpt #: 122 total cpu time spent up to now is 21.0 secs Computing kpt #: 123 total cpu time spent up to now is 21.2 secs Computing kpt #: 124 total cpu time spent up to now is 21.3 secs Computing kpt #: 125 total cpu time spent up to now is 21.4 secs Computing kpt #: 126 total cpu time spent up to now is 21.5 secs Computing kpt #: 127 total cpu time spent up to now is 21.7 secs Computing kpt #: 128 total cpu time spent up to now is 21.8 secs Computing kpt #: 129 total cpu time spent up to now is 21.9 secs Computing kpt #: 130 total cpu time spent up to now is 22.1 secs Computing kpt #: 131 total cpu time spent up to now is 22.2 secs Computing kpt #: 132 total cpu time spent up to now is 22.3 secs Computing kpt #: 133 total cpu time spent up to now is 22.5 secs Computing kpt #: 134 total cpu time spent up to now is 22.6 secs Computing kpt #: 135 total cpu time spent up to now is 22.7 secs Computing kpt #: 136 total cpu time spent up to now is 22.9 secs Computing kpt #: 137 total cpu time spent up to now is 23.0 secs Computing kpt #: 138 total cpu time spent up to now is 23.1 secs Computing kpt #: 139 total cpu time spent up to now is 23.3 secs Computing kpt #: 140 total cpu time spent up to now is 23.4 secs Computing kpt #: 141 total cpu time spent up to now is 23.5 secs Computing kpt #: 142 total cpu time spent up to now is 23.7 secs Computing kpt #: 143 total cpu time spent up to now is 23.8 secs Computing kpt #: 144 total cpu time spent up to now is 23.9 secs Computing kpt #: 145 total cpu time spent up to now is 24.1 secs Computing kpt #: 146 total cpu time spent up to now is 24.2 secs Computing kpt #: 147 total cpu time spent up to now is 24.3 secs Computing kpt #: 148 total cpu time spent up to now is 24.4 secs Computing kpt #: 149 total cpu time spent up to now is 24.6 secs Computing kpt #: 150 total cpu time spent up to now is 24.7 secs Computing kpt #: 151 total cpu time spent up to now is 24.8 secs Computing kpt #: 152 total cpu time spent up to now is 25.0 secs Computing kpt #: 153 total cpu time spent up to now is 25.1 secs Computing kpt #: 154 total cpu time spent up to now is 25.2 secs Computing kpt #: 155 total cpu time spent up to now is 25.3 secs Computing kpt #: 156 total cpu time spent up to now is 25.5 secs Computing kpt #: 157 total cpu time spent up to now is 25.6 secs Computing kpt #: 158 total cpu time spent up to now is 25.7 secs Computing kpt #: 159 total cpu time spent up to now is 25.9 secs Computing kpt #: 160 total cpu time spent up to now is 26.0 secs Computing kpt #: 161 total cpu time spent up to now is 26.1 secs Computing kpt #: 162 total cpu time spent up to now is 26.4 secs Computing kpt #: 163 total cpu time spent up to now is 26.6 secs Computing kpt #: 164 total cpu time spent up to now is 26.8 secs Computing kpt #: 165 total cpu time spent up to now is 27.0 secs Computing kpt #: 166 total cpu time spent up to now is 27.3 secs Computing kpt #: 167 total cpu time spent up to now is 27.5 secs Computing kpt #: 168 total cpu time spent up to now is 27.6 secs Computing kpt #: 169 total cpu time spent up to now is 27.8 secs Computing kpt #: 170 total cpu time spent up to now is 28.0 secs Computing kpt #: 171 total cpu time spent up to now is 28.1 secs Computing kpt #: 172 total cpu time spent up to now is 28.3 secs Computing kpt #: 173 total cpu time spent up to now is 28.4 secs Computing kpt #: 174 total cpu time spent up to now is 28.5 secs Computing kpt #: 175 total cpu time spent up to now is 28.7 secs Computing kpt #: 176 total cpu time spent up to now is 28.8 secs Computing kpt #: 177 total cpu time spent up to now is 29.0 secs Computing kpt #: 178 total cpu time spent up to now is 29.2 secs Computing kpt #: 179 total cpu time spent up to now is 29.3 secs Computing kpt #: 180 total cpu time spent up to now is 29.5 secs Computing kpt #: 181 total cpu time spent up to now is 29.6 secs Computing kpt #: 182 total cpu time spent up to now is 29.8 secs Computing kpt #: 183 total cpu time spent up to now is 29.9 secs Computing kpt #: 184 total cpu time spent up to now is 30.1 secs Computing kpt #: 185 total cpu time spent up to now is 30.2 secs Computing kpt #: 186 total cpu time spent up to now is 30.4 secs Computing kpt #: 187 total cpu time spent up to now is 30.5 secs Computing kpt #: 188 total cpu time spent up to now is 30.6 secs Computing kpt #: 189 total cpu time spent up to now is 30.7 secs Computing kpt #: 190 total cpu time spent up to now is 30.9 secs Computing kpt #: 191 total cpu time spent up to now is 31.0 secs Computing kpt #: 192 total cpu time spent up to now is 31.1 secs Computing kpt #: 193 total cpu time spent up to now is 31.2 secs Computing kpt #: 194 total cpu time spent up to now is 31.3 secs Computing kpt #: 195 total cpu time spent up to now is 31.4 secs Computing kpt #: 196 total cpu time spent up to now is 31.6 secs Computing kpt #: 197 total cpu time spent up to now is 31.7 secs Computing kpt #: 198 total cpu time spent up to now is 31.8 secs Computing kpt #: 199 total cpu time spent up to now is 31.9 secs Computing kpt #: 200 total cpu time spent up to now is 32.0 secs Computing kpt #: 201 total cpu time spent up to now is 32.1 secs Computing kpt #: 202 total cpu time spent up to now is 32.2 secs Computing kpt #: 203 total cpu time spent up to now is 32.3 secs Computing kpt #: 204 total cpu time spent up to now is 32.4 secs Computing kpt #: 205 total cpu time spent up to now is 32.5 secs Computing kpt #: 206 total cpu time spent up to now is 32.6 secs Computing kpt #: 207 total cpu time spent up to now is 32.7 secs Computing kpt #: 208 total cpu time spent up to now is 32.8 secs Computing kpt #: 209 total cpu time spent up to now is 32.9 secs Computing kpt #: 210 total cpu time spent up to now is 33.0 secs Computing kpt #: 211 total cpu time spent up to now is 33.1 secs Computing kpt #: 212 total cpu time spent up to now is 33.2 secs Computing kpt #: 213 total cpu time spent up to now is 33.3 secs Computing kpt #: 214 total cpu time spent up to now is 33.5 secs Computing kpt #: 215 total cpu time spent up to now is 33.6 secs Computing kpt #: 216 total cpu time spent up to now is 33.7 secs Computing kpt #: 217 total cpu time spent up to now is 33.8 secs Computing kpt #: 218 total cpu time spent up to now is 33.9 secs Computing kpt #: 219 total cpu time spent up to now is 34.0 secs Computing kpt #: 220 total cpu time spent up to now is 34.1 secs Computing kpt #: 221 total cpu time spent up to now is 34.2 secs Computing kpt #: 222 total cpu time spent up to now is 34.3 secs Computing kpt #: 223 total cpu time spent up to now is 34.4 secs Computing kpt #: 224 total cpu time spent up to now is 34.6 secs Computing kpt #: 225 total cpu time spent up to now is 34.7 secs Computing kpt #: 226 total cpu time spent up to now is 34.8 secs Computing kpt #: 227 total cpu time spent up to now is 34.9 secs Computing kpt #: 228 total cpu time spent up to now is 35.1 secs Computing kpt #: 229 total cpu time spent up to now is 35.5 secs Computing kpt #: 230 total cpu time spent up to now is 35.7 secs Computing kpt #: 231 total cpu time spent up to now is 35.8 secs Computing kpt #: 232 total cpu time spent up to now is 36.0 secs Computing kpt #: 233 total cpu time spent up to now is 36.1 secs Computing kpt #: 234 total cpu time spent up to now is 36.3 secs Computing kpt #: 235 total cpu time spent up to now is 36.4 secs Computing kpt #: 236 total cpu time spent up to now is 36.6 secs Computing kpt #: 237 total cpu time spent up to now is 36.7 secs Computing kpt #: 238 total cpu time spent up to now is 36.8 secs Computing kpt #: 239 total cpu time spent up to now is 37.0 secs Computing kpt #: 240 total cpu time spent up to now is 37.1 secs Computing kpt #: 241 total cpu time spent up to now is 37.2 secs Computing kpt #: 242 total cpu time spent up to now is 37.4 secs Computing kpt #: 243 total cpu time spent up to now is 37.5 secs Computing kpt #: 244 total cpu time spent up to now is 37.6 secs Computing kpt #: 245 total cpu time spent up to now is 37.8 secs Computing kpt #: 246 total cpu time spent up to now is 37.9 secs Computing kpt #: 247 total cpu time spent up to now is 38.1 secs Computing kpt #: 248 total cpu time spent up to now is 38.2 secs Computing kpt #: 249 total cpu time spent up to now is 38.4 secs Computing kpt #: 250 total cpu time spent up to now is 38.5 secs Computing kpt #: 251 total cpu time spent up to now is 38.6 secs Computing kpt #: 252 total cpu time spent up to now is 38.8 secs Computing kpt #: 253 total cpu time spent up to now is 38.9 secs Computing kpt #: 254 total cpu time spent up to now is 39.1 secs Computing kpt #: 255 total cpu time spent up to now is 39.2 secs Computing kpt #: 256 total cpu time spent up to now is 39.4 secs Computing kpt #: 257 total cpu time spent up to now is 39.5 secs Computing kpt #: 258 total cpu time spent up to now is 39.7 secs Computing kpt #: 259 total cpu time spent up to now is 39.8 secs Computing kpt #: 260 total cpu time spent up to now is 40.0 secs Computing kpt #: 261 total cpu time spent up to now is 40.7 secs Computing kpt #: 262 total cpu time spent up to now is 40.8 secs Computing kpt #: 263 total cpu time spent up to now is 40.9 secs Computing kpt #: 264 total cpu time spent up to now is 41.1 secs Computing kpt #: 265 total cpu time spent up to now is 41.2 secs Computing kpt #: 266 total cpu time spent up to now is 41.4 secs Computing kpt #: 267 total cpu time spent up to now is 41.5 secs Computing kpt #: 268 total cpu time spent up to now is 41.7 secs Computing kpt #: 269 total cpu time spent up to now is 41.8 secs Computing kpt #: 270 total cpu time spent up to now is 41.9 secs Computing kpt #: 271 total cpu time spent up to now is 42.1 secs Computing kpt #: 272 total cpu time spent up to now is 42.2 secs Computing kpt #: 273 total cpu time spent up to now is 42.3 secs Computing kpt #: 274 total cpu time spent up to now is 42.5 secs Computing kpt #: 275 total cpu time spent up to now is 42.6 secs Computing kpt #: 276 total cpu time spent up to now is 42.7 secs Computing kpt #: 277 total cpu time spent up to now is 42.9 secs Computing kpt #: 278 total cpu time spent up to now is 43.0 secs Computing kpt #: 279 total cpu time spent up to now is 43.1 secs Computing kpt #: 280 total cpu time spent up to now is 43.3 secs Computing kpt #: 281 total cpu time spent up to now is 43.4 secs Computing kpt #: 282 total cpu time spent up to now is 43.5 secs Computing kpt #: 283 total cpu time spent up to now is 43.7 secs Computing kpt #: 284 total cpu time spent up to now is 43.8 secs Computing kpt #: 285 total cpu time spent up to now is 43.9 secs Computing kpt #: 286 total cpu time spent up to now is 44.0 secs Computing kpt #: 287 total cpu time spent up to now is 44.2 secs Computing kpt #: 288 total cpu time spent up to now is 44.3 secs Computing kpt #: 289 total cpu time spent up to now is 44.5 secs Computing kpt #: 290 total cpu time spent up to now is 44.6 secs Computing kpt #: 291 total cpu time spent up to now is 44.8 secs Computing kpt #: 292 total cpu time spent up to now is 44.9 secs Computing kpt #: 293 total cpu time spent up to now is 45.1 secs Computing kpt #: 294 total cpu time spent up to now is 45.4 secs Computing kpt #: 295 total cpu time spent up to now is 45.6 secs Computing kpt #: 296 total cpu time spent up to now is 45.8 secs Computing kpt #: 297 total cpu time spent up to now is 46.0 secs Computing kpt #: 298 total cpu time spent up to now is 46.1 secs Computing kpt #: 299 total cpu time spent up to now is 46.2 secs Computing kpt #: 300 total cpu time spent up to now is 46.4 secs Computing kpt #: 301 total cpu time spent up to now is 46.5 secs Computing kpt #: 302 total cpu time spent up to now is 46.6 secs Computing kpt #: 303 total cpu time spent up to now is 46.7 secs Computing kpt #: 304 total cpu time spent up to now is 46.8 secs Computing kpt #: 305 total cpu time spent up to now is 46.9 secs Computing kpt #: 306 total cpu time spent up to now is 47.0 secs Computing kpt #: 307 total cpu time spent up to now is 47.1 secs Computing kpt #: 308 total cpu time spent up to now is 47.2 secs Computing kpt #: 309 total cpu time spent up to now is 47.4 secs Computing kpt #: 310 total cpu time spent up to now is 47.5 secs Computing kpt #: 311 total cpu time spent up to now is 47.6 secs Computing kpt #: 312 total cpu time spent up to now is 47.8 secs Computing kpt #: 313 total cpu time spent up to now is 47.9 secs Computing kpt #: 314 total cpu time spent up to now is 48.0 secs Computing kpt #: 315 total cpu time spent up to now is 48.2 secs Computing kpt #: 316 total cpu time spent up to now is 48.3 secs Computing kpt #: 317 total cpu time spent up to now is 48.4 secs Computing kpt #: 318 total cpu time spent up to now is 48.6 secs Computing kpt #: 319 total cpu time spent up to now is 48.7 secs Computing kpt #: 320 total cpu time spent up to now is 48.8 secs Computing kpt #: 321 total cpu time spent up to now is 49.0 secs Computing kpt #: 322 total cpu time spent up to now is 49.1 secs Computing kpt #: 323 total cpu time spent up to now is 49.2 secs Computing kpt #: 324 total cpu time spent up to now is 49.4 secs Computing kpt #: 325 total cpu time spent up to now is 49.6 secs Computing kpt #: 326 total cpu time spent up to now is 49.8 secs Computing kpt #: 327 total cpu time spent up to now is 50.1 secs Computing kpt #: 328 total cpu time spent up to now is 50.3 secs Computing kpt #: 329 total cpu time spent up to now is 50.5 secs Computing kpt #: 330 total cpu time spent up to now is 50.7 secs Computing kpt #: 331 total cpu time spent up to now is 50.9 secs Computing kpt #: 332 total cpu time spent up to now is 51.1 secs Computing kpt #: 333 total cpu time spent up to now is 51.3 secs Computing kpt #: 334 total cpu time spent up to now is 51.5 secs Computing kpt #: 335 total cpu time spent up to now is 51.7 secs Computing kpt #: 336 total cpu time spent up to now is 51.8 secs Computing kpt #: 337 total cpu time spent up to now is 52.0 secs Computing kpt #: 338 total cpu time spent up to now is 52.2 secs Computing kpt #: 339 total cpu time spent up to now is 52.4 secs Computing kpt #: 340 total cpu time spent up to now is 52.6 secs Computing kpt #: 341 total cpu time spent up to now is 52.7 secs Computing kpt #: 342 total cpu time spent up to now is 52.9 secs Computing kpt #: 343 total cpu time spent up to now is 53.1 secs Computing kpt #: 344 total cpu time spent up to now is 53.3 secs Computing kpt #: 345 total cpu time spent up to now is 53.4 secs Computing kpt #: 346 total cpu time spent up to now is 53.6 secs Computing kpt #: 347 total cpu time spent up to now is 53.7 secs Computing kpt #: 348 total cpu time spent up to now is 53.8 secs Computing kpt #: 349 total cpu time spent up to now is 54.0 secs Computing kpt #: 350 total cpu time spent up to now is 54.1 secs Computing kpt #: 351 total cpu time spent up to now is 54.3 secs ethr = 6.25E-08, avg # of iterations = 18.4 total cpu time spent up to now is 54.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -5.6964 -5.6964 -3.3335 -3.3335 -0.6657 -0.6657 5.1094 5.1094 5.1409 5.1409 6.3308 6.3308 6.6807 6.6807 6.7135 6.7135 7.7743 7.7743 8.6587 8.6587 8.6802 8.6802 9.1053 9.1053 k = 0.0104 0.0060-0.0000 ( 2597 PWs) bands (ev): -5.6952 -5.6952 -3.3322 -3.3322 -0.6649 -0.6649 5.1001 5.1001 5.1333 5.1333 6.3288 6.3288 6.6732 6.6732 6.7070 6.7070 7.7867 7.7867 8.6607 8.6607 8.6826 8.6826 9.1066 9.1066 k = 0.0208 0.0120-0.0000 ( 2595 PWs) bands (ev): -5.6913 -5.6913 -3.3282 -3.3282 -0.6627 -0.6627 5.0653 5.0653 5.1182 5.1182 6.3228 6.3228 6.6459 6.6459 6.6930 6.6930 7.8224 7.8224 8.6647 8.6647 8.6922 8.6922 9.1106 9.1106 k = 0.0312 0.0180-0.0000 ( 2607 PWs) bands (ev): -5.6848 -5.6848 -3.3216 -3.3216 -0.6589 -0.6589 5.0023 5.0023 5.1009 5.1009 6.3128 6.3128 6.5947 6.5947 6.6766 6.6766 7.8777 7.8777 8.6690 8.6690 8.7118 8.7118 9.1172 9.1172 k = 0.0417 0.0241-0.0000 ( 2615 PWs) bands (ev): -5.6758 -5.6758 -3.3124 -3.3124 -0.6537 -0.6537 4.9165 4.9165 5.0796 5.0796 6.2987 6.2987 6.5227 6.5227 6.6573 6.6573 7.9466 7.9466 8.6767 8.6767 8.7409 8.7409 9.1263 9.1263 k = 0.0521 0.0301-0.0000 ( 2613 PWs) bands (ev): -5.6642 -5.6642 -3.3006 -3.3006 -0.6471 -0.6471 4.8127 4.8127 5.0537 5.0537 6.2805 6.2805 6.4332 6.4332 6.6339 6.6339 8.0210 8.0210 8.6931 8.6931 8.7783 8.7783 9.1380 9.1380 k = 0.0625 0.0361-0.0000 ( 2615 PWs) bands (ev): -5.6500 -5.6500 -3.2861 -3.2861 -0.6391 -0.6391 4.6945 4.6945 5.0233 5.0233 6.2571 6.2571 6.3301 6.3301 6.6066 6.6066 8.0911 8.0911 8.7253 8.7253 8.8231 8.8231 9.1520 9.1520 k = 0.0729 0.0421-0.0000 ( 2619 PWs) bands (ev): -5.6332 -5.6332 -3.2690 -3.2690 -0.6297 -0.6297 4.5653 4.5653 4.9887 4.9887 6.2017 6.2017 6.2423 6.2423 6.5754 6.5754 8.1467 8.1467 8.7809 8.7809 8.8745 8.8745 9.1685 9.1685 k = 0.0833 0.0481-0.0000 ( 2631 PWs) bands (ev): -5.6139 -5.6139 -3.2493 -3.2493 -0.6192 -0.6192 4.4277 4.4277 4.9504 4.9504 6.0789 6.0789 6.2077 6.2077 6.5408 6.5408 8.1814 8.1814 8.8640 8.8640 8.9317 8.9317 9.1874 9.1874 k = 0.0938 0.0541-0.0000 ( 2627 PWs) bands (ev): -5.5920 -5.5920 -3.2270 -3.2270 -0.6075 -0.6075 4.2838 4.2838 4.9088 4.9088 5.9429 5.9429 6.1735 6.1735 6.5031 6.5031 8.1952 8.1952 8.9724 8.9724 8.9945 8.9945 9.2087 9.2087 k = 0.1042 0.0601-0.0000 ( 2627 PWs) bands (ev): -5.5676 -5.5676 -3.2021 -3.2021 -0.5947 -0.5947 4.1353 4.1353 4.8644 4.8644 5.7992 5.7992 6.1360 6.1360 6.4627 6.4627 8.1923 8.1923 9.0590 9.0590 9.1033 9.1033 9.2325 9.2325 k = 0.1146 0.0662-0.0000 ( 2631 PWs) bands (ev): -5.5407 -5.5407 -3.1746 -3.1746 -0.5811 -0.5811 3.9838 3.9838 4.8176 4.8176 5.6496 5.6496 6.0947 6.0947 6.4200 6.4201 8.1777 8.1777 9.1284 9.1284 9.2447 9.2447 9.2603 9.2603 k = 0.1250 0.0722-0.0000 ( 2633 PWs) bands (ev): -5.5112 -5.5112 -3.1445 -3.1445 -0.5667 -0.5667 3.8304 3.8304 4.7690 4.7690 5.4954 5.4954 6.0496 6.0496 6.3754 6.3754 8.1550 8.1550 9.1995 9.1995 9.2867 9.2867 9.3994 9.3994 k = 0.1354 0.0782-0.0000 ( 2633 PWs) bands (ev): -5.4792 -5.4792 -3.1118 -3.1118 -0.5518 -0.5518 3.6762 3.6762 4.7189 4.7189 5.3374 5.3374 6.0008 6.0008 6.3293 6.3293 8.1269 8.1269 9.2710 9.2710 9.3184 9.3184 9.5570 9.5570 k = 0.1458 0.0842-0.0000 ( 2633 PWs) bands (ev): -5.4447 -5.4447 -3.0766 -3.0766 -0.5365 -0.5365 3.5220 3.5220 4.6676 4.6676 5.1765 5.1765 5.9482 5.9482 6.2820 6.2820 8.0950 8.0950 9.3373 9.3373 9.3575 9.3575 9.7162 9.7162 k = 0.1562 0.0902-0.0000 ( 2631 PWs) bands (ev): -5.4077 -5.4077 -3.0388 -3.0388 -0.5212 -0.5212 3.3686 3.3686 4.6156 4.6156 5.0135 5.0135 5.8920 5.8920 6.2337 6.2337 8.0605 8.0605 9.3815 9.3815 9.4201 9.4201 9.8734 9.8734 k = 0.1667 0.0962-0.0000 ( 2627 PWs) bands (ev): -5.3683 -5.3683 -2.9985 -2.9985 -0.5061 -0.5061 3.2168 3.2168 4.5632 4.5632 4.8489 4.8489 5.8323 5.8323 6.1850 6.1850 8.0240 8.0240 9.4201 9.4201 9.4882 9.4882 10.0236 10.0236 k = 0.1771 0.1022-0.0000 ( 2623 PWs) bands (ev): -5.3265 -5.3265 -2.9557 -2.9557 -0.4916 -0.4916 3.0673 3.0673 4.5106 4.5106 4.6831 4.6831 5.7692 5.7692 6.1359 6.1359 7.9862 7.9862 9.4601 9.4601 9.5541 9.5541 10.1593 10.1597 k = 0.1875 0.1083-0.0000 ( 2627 PWs) bands (ev): -5.2822 -5.2822 -2.9104 -2.9104 -0.4781 -0.4781 2.9209 2.9209 4.4581 4.4581 4.5167 4.5167 5.7030 5.7030 6.0868 6.0868 7.9473 7.9473 9.5020 9.5020 9.6160 9.6160 10.1070 10.1070 k = 0.1979 0.1143-0.0000 ( 2619 PWs) bands (ev): -5.2355 -5.2355 -2.8626 -2.8626 -0.4661 -0.4661 2.7782 2.7782 4.3499 4.3499 4.4060 4.4060 5.6337 5.6337 6.0378 6.0378 7.9076 7.9076 9.5459 9.5459 9.6731 9.6731 10.0505 10.0505 k = 0.2083 0.1203-0.0000 ( 2627 PWs) bands (ev): -5.1865 -5.1865 -2.8123 -2.8123 -0.4562 -0.4562 2.6401 2.6401 4.1832 4.1832 4.3544 4.3544 5.5616 5.5616 5.9893 5.9893 7.8673 7.8673 9.5916 9.5916 9.7244 9.7244 9.9947 9.9947 k = 0.2188 0.1263-0.0000 ( 2623 PWs) bands (ev): -5.1351 -5.1351 -2.7596 -2.7596 -0.4489 -0.4489 2.5074 2.5074 4.0168 4.0168 4.3035 4.3035 5.4869 5.4869 5.9413 5.9413 7.8265 7.8265 9.6387 9.6387 9.7695 9.7695 9.9402 9.9402 k = 0.2292 0.1323-0.0000 ( 2621 PWs) bands (ev): -5.0814 -5.0814 -2.7045 -2.7045 -0.4451 -0.4451 2.3809 2.3809 3.8509 3.8509 4.2535 4.2535 5.4098 5.4098 5.8941 5.8941 7.7853 7.7853 9.6859 9.6859 9.8081 9.8081 9.8883 9.8883 k = 0.2396 0.1383-0.0000 ( 2623 PWs) bands (ev): -5.0255 -5.0255 -2.6471 -2.6471 -0.4454 -0.4454 2.2617 2.2617 3.6858 3.6858 4.2045 4.2045 5.3305 5.3305 5.8478 5.8478 7.7438 7.7438 9.7279 9.7279 9.8394 9.8394 9.8454 9.8454 k = 0.2500 0.1443-0.0000 ( 2615 PWs) bands (ev): -4.9673 -4.9673 -2.5874 -2.5874 -0.4509 -0.4509 2.1506 2.1506 3.5217 3.5217 4.1568 4.1568 5.2493 5.2493 5.8026 5.8026 7.7022 7.7022 9.7380 9.7380 9.8355 9.8355 9.8663 9.8663 k = 0.2604 0.1504-0.0000 ( 2619 PWs) bands (ev): -4.9070 -4.9070 -2.5253 -2.5253 -0.4622 -0.4622 2.0486 2.0486 3.3588 3.3588 4.1103 4.1103 5.1663 5.1663 5.7585 5.7585 7.6605 7.6605 9.7037 9.7037 9.8714 9.8714 9.8891 9.8891 k = 0.2708 0.1564-0.0000 ( 2619 PWs) bands (ev): -4.8446 -4.8446 -2.4611 -2.4611 -0.4804 -0.4804 1.9567 1.9567 3.1973 3.1973 4.0653 4.0653 5.0819 5.0819 5.7157 5.7157 7.6189 7.6189 9.6581 9.6581 9.8957 9.8957 9.9327 9.9327 k = 0.2812 0.1624-0.0000 ( 2615 PWs) bands (ev): -4.7802 -4.7802 -2.3946 -2.3946 -0.5061 -0.5061 1.8757 1.8757 3.0373 3.0373 4.0217 4.0217 4.9963 4.9963 5.6742 5.6742 7.5775 7.5775 9.6112 9.6112 9.9055 9.9055 9.9905 9.9905 k = 0.2917 0.1684-0.0000 ( 2615 PWs) bands (ev): -4.7138 -4.7138 -2.3261 -2.3261 -0.5400 -0.5400 1.8062 1.8062 2.8791 2.8791 3.9798 3.9798 4.9097 4.9097 5.6343 5.6343 7.5364 7.5364 9.5648 9.5648 9.9101 9.9101 10.0516 10.0516 k = 0.3021 0.1744-0.0000 ( 2611 PWs) bands (ev): -4.6456 -4.6456 -2.2556 -2.2556 -0.5823 -0.5823 1.7487 1.7487 2.7227 2.7227 3.9395 3.9395 4.8224 4.8224 5.5958 5.5958 7.4959 7.4959 9.5199 9.5199 9.9109 9.9109 10.0234 10.0234 k = 0.3125 0.1804-0.0000 ( 2611 PWs) bands (ev): -4.5756 -4.5756 -2.1831 -2.1831 -0.6332 -0.6332 1.7032 1.7032 2.5684 2.5684 3.9010 3.9010 4.7347 4.7347 5.5590 5.5590 7.4562 7.4562 9.4765 9.4765 9.9084 9.9084 9.9820 9.9820 k = 0.3229 0.1864-0.0000 ( 2607 PWs) bands (ev): -4.5040 -4.5040 -2.1088 -2.1088 -0.6923 -0.6923 1.6694 1.6694 2.4164 2.4164 3.8642 3.8642 4.6469 4.6469 5.5239 5.5239 7.4173 7.4173 9.4350 9.4350 9.9034 9.9034 9.9436 9.9436 k = 0.3333 0.1925-0.0000 ( 2609 PWs) bands (ev): -4.4309 -4.4309 -2.0329 -2.0329 -0.7590 -0.7590 1.6467 1.6467 2.2669 2.2669 3.8293 3.8293 4.5594 4.5594 5.4906 5.4906 7.3795 7.3795 9.3955 9.3955 9.8964 9.8964 9.9083 9.9083 k = 0.3438 0.1985-0.0000 ( 2613 PWs) bands (ev): -4.3565 -4.3565 -1.9555 -1.9555 -0.8326 -0.8326 1.6345 1.6345 2.1200 2.1200 3.7963 3.7963 4.4723 4.4723 5.4590 5.4590 7.3431 7.3431 9.3580 9.3580 9.8759 9.8759 9.8880 9.8880 k = 0.3542 0.2045-0.0000 ( 2609 PWs) bands (ev): -4.2811 -4.2811 -1.8767 -1.8767 -0.9120 -0.9120 1.6316 1.6316 1.9761 1.9761 3.7653 3.7653 4.3862 4.3862 5.4293 5.4293 7.3080 7.3080 9.3226 9.3226 9.8464 9.8464 9.8785 9.8785 k = 0.3646 0.2105-0.0000 ( 2613 PWs) bands (ev): -4.2048 -4.2048 -1.7969 -1.7969 -0.9960 -0.9960 1.6368 1.6368 1.8355 1.8355 3.7363 3.7363 4.3013 4.3013 5.4014 5.4014 7.2747 7.2747 9.2895 9.2895 9.8196 9.8196 9.8683 9.8683 k = 0.3750 0.2165-0.0000 ( 2611 PWs) bands (ev): -4.1279 -4.1279 -1.7163 -1.7163 -1.0834 -1.0834 1.6489 1.6489 1.6986 1.6986 3.7092 3.7092 4.2183 4.2183 5.3755 5.3755 7.2431 7.2431 9.2586 9.2586 9.7955 9.7955 9.8578 9.8578 k = 0.3854 0.2225-0.0000 ( 2611 PWs) bands (ev): -4.0510 -4.0510 -1.6354 -1.6354 -1.1730 -1.1730 1.5652 1.5652 1.6674 1.6674 3.6843 3.6843 4.1374 4.1374 5.3516 5.3516 7.2135 7.2135 9.2300 9.2300 9.7739 9.7739 9.8473 9.8473 k = 0.3958 0.2285-0.0000 ( 2615 PWs) bands (ev): -3.9744 -3.9744 -1.5545 -1.5545 -1.2634 -1.2634 1.4367 1.4367 1.6900 1.6900 3.6614 3.6614 4.0594 4.0594 5.3296 5.3296 7.1860 7.1860 9.2038 9.2038 9.7546 9.7546 9.8369 9.8369 k = 0.4062 0.2345-0.0000 ( 2623 PWs) bands (ev): -3.8988 -3.8988 -1.4744 -1.4744 -1.3535 -1.3535 1.3133 1.3133 1.7159 1.7159 3.6406 3.6406 3.9849 3.9849 5.3097 5.3097 7.1607 7.1607 9.1800 9.1800 9.7375 9.7375 9.8270 9.8270 k = 0.4167 0.2406-0.0000 ( 2619 PWs) bands (ev): -3.8249 -3.8249 -1.4419 -1.4419 -1.3955 -1.3955 1.1958 1.1958 1.7441 1.7441 3.6219 3.6219 3.9144 3.9144 5.2918 5.2918 7.1379 7.1379 9.1586 9.1586 9.7226 9.7226 9.8177 9.8177 k = 0.4271 0.2466-0.0000 ( 2617 PWs) bands (ev): -3.7536 -3.7536 -1.5268 -1.5268 -1.3193 -1.3193 1.0853 1.0853 1.7731 1.7731 3.6054 3.6054 3.8489 3.8489 5.2759 5.2759 7.1174 7.1174 9.1396 9.1396 9.7097 9.7097 9.8092 9.8092 k = 0.4375 0.2526-0.0000 ( 2612 PWs) bands (ev): -3.6862 -3.6862 -1.6070 -1.6070 -1.2468 -1.2468 0.9831 0.9831 1.8019 1.8019 3.5911 3.5911 3.7892 3.7892 5.2622 5.2622 7.0995 7.0995 9.1232 9.1232 9.6987 9.6987 9.8015 9.8015 k = 0.4479 0.2586-0.0000 ( 2616 PWs) bands (ev): -3.6241 -3.6241 -1.6804 -1.6804 -1.1795 -1.1795 0.8907 0.8907 1.8291 1.8291 3.5789 3.5789 3.7363 3.7363 5.2505 5.2505 7.0843 7.0843 9.1092 9.1092 9.6895 9.6895 9.7949 9.7949 k = 0.4583 0.2646-0.0000 ( 2618 PWs) bands (ev): -3.5690 -3.5690 -1.7451 -1.7451 -1.1195 -1.1195 0.8100 0.8100 1.8535 1.8535 3.5689 3.5689 3.6911 3.6911 5.2409 5.2409 7.0717 7.0717 9.0978 9.0978 9.6821 9.6821 9.7894 9.7894 k = 0.4688 0.2706-0.0000 ( 2610 PWs) bands (ev): -3.5230 -3.5230 -1.7989 -1.7989 -1.0691 -1.0691 0.7435 0.7435 1.8741 1.8741 3.5611 3.5611 3.6546 3.6546 5.2335 5.2335 7.0619 7.0619 9.0889 9.0889 9.6764 9.6764 9.7850 9.7850 k = 0.4792 0.2766-0.0000 ( 2604 PWs) bands (ev): -3.4881 -3.4881 -1.8394 -1.8394 -1.0305 -1.0305 0.6935 0.6935 1.8896 1.8896 3.5554 3.5554 3.6279 3.6279 5.2281 5.2281 7.0548 7.0548 9.0825 9.0825 9.6723 9.6723 9.7818 9.7818 k = 0.4896 0.2827-0.0000 ( 2598 PWs) bands (ev): -3.4662 -3.4662 -1.8647 -1.8647 -1.0063 -1.0063 0.6624 0.6624 1.8993 1.8993 3.5520 3.5520 3.6115 3.6115 5.2250 5.2250 7.0506 7.0506 9.0787 9.0787 9.6699 9.6699 9.7799 9.7799 k = 0.5000 0.2887-0.0000 ( 2602 PWs) bands (ev): -3.4587 -3.4587 -1.8733 -1.8733 -0.9980 -0.9980 0.6518 0.6518 1.9026 1.9026 3.5508 3.5508 3.6060 3.6060 5.2239 5.2239 7.0492 7.0492 9.0774 9.0774 9.6691 9.6691 9.7793 9.7793 k = 0.5000 0.2887-0.0000 ( 2602 PWs) bands (ev): -3.4587 -3.4587 -1.8733 -1.8733 -0.9980 -0.9980 0.6518 0.6518 1.9026 1.9026 3.5508 3.5508 3.6060 3.6060 5.2239 5.2239 7.0492 7.0492 9.0774 9.0774 9.6691 9.6691 9.7793 9.7793 k = 0.4940 0.2990-0.0000 ( 2602 PWs) bands (ev): -3.4575 -3.4575 -1.8734 -1.8734 -0.9966 -0.9966 0.6519 0.6519 1.9031 1.9031 3.5417 3.5417 3.6056 3.6056 5.2146 5.2146 7.0627 7.0627 9.0901 9.0901 9.5894 9.5894 9.8582 9.8582 k = 0.4881 0.3093-0.0000 ( 2606 PWs) bands (ev): -3.4536 -3.4536 -1.8736 -1.8736 -0.9925 -0.9925 0.6522 0.6522 1.9046 1.9046 3.5148 3.5148 3.6046 3.6046 5.1870 5.1870 7.1029 7.1029 9.1279 9.1279 9.4716 9.4716 9.9736 9.9736 k = 0.4821 0.3196-0.0000 ( 2606 PWs) bands (ev): -3.4471 -3.4471 -1.8741 -1.8741 -0.9857 -0.9857 0.6526 0.6526 1.9070 1.9070 3.4715 3.4715 3.6030 3.6030 5.1424 5.1424 7.1683 7.1683 9.1895 9.1895 9.3502 9.3502 10.0913 10.0913 k = 0.4762 0.3299-0.0000 ( 2610 PWs) bands (ev): -3.4381 -3.4381 -1.8747 -1.8747 -0.9762 -0.9762 0.6531 0.6531 1.9102 1.9102 3.4139 3.4139 3.6008 3.6008 5.0824 5.0824 7.2570 7.2570 9.2279 9.2279 9.2738 9.2738 10.2082 10.2082 k = 0.4702 0.3402-0.0000 ( 2608 PWs) bands (ev): -3.4264 -3.4264 -1.8758 -1.8758 -0.9639 -0.9639 0.6537 0.6537 1.9140 1.9140 3.3446 3.3446 3.5978 3.5978 5.0090 5.0090 7.3667 7.3667 9.1064 9.1064 9.3779 9.3779 10.3234 10.3234 k = 0.4643 0.3505-0.0000 ( 2612 PWs) bands (ev): -3.4123 -3.4123 -1.8772 -1.8772 -0.9489 -0.9489 0.6541 0.6541 1.9179 1.9179 3.2665 3.2665 3.5941 3.5941 4.9246 4.9246 7.4951 7.4951 8.9859 8.9859 9.5004 9.5004 10.4367 10.4367 k = 0.4583 0.3608-0.0000 ( 2610 PWs) bands (ev): -3.3955 -3.3955 -1.8792 -1.8792 -0.9312 -0.9312 0.6543 0.6543 1.9215 1.9215 3.1825 3.1825 3.5894 3.5894 4.8314 4.8314 7.6397 7.6397 8.8668 8.8668 9.6389 9.6389 10.5477 10.5477 k = 0.4524 0.3712-0.0000 ( 2608 PWs) bands (ev): -3.3762 -3.3762 -1.8820 -1.8820 -0.9108 -0.9108 0.6540 0.6540 1.9243 1.9243 3.0954 3.0954 3.5837 3.5837 4.7313 4.7313 7.7984 7.7984 8.7498 8.7498 9.7917 9.7917 10.6563 10.6563 k = 0.4464 0.3815-0.0000 ( 2600 PWs) bands (ev): -3.3543 -3.3543 -1.8857 -1.8857 -0.8877 -0.8877 0.6530 0.6530 1.9253 1.9253 3.0081 3.0081 3.5768 3.5768 4.6265 4.6265 7.9695 7.9695 8.6352 8.6352 9.9568 9.9568 10.7623 10.7623 k = 0.4405 0.3918-0.0000 ( 2596 PWs) bands (ev): -3.3298 -3.3298 -1.8905 -1.8905 -0.8618 -0.8618 0.6512 0.6512 1.9235 1.9235 2.9235 2.9235 3.5685 3.5685 4.5185 4.5185 8.1514 8.1514 8.5236 8.5236 10.1329 10.1329 10.8656 10.8656 k = 0.4345 0.4021-0.0000 ( 2600 PWs) bands (ev): -3.3029 -3.3029 -1.8967 -1.8967 -0.8332 -0.8332 0.6482 0.6482 1.9174 1.9174 2.8444 2.8444 3.5587 3.5587 4.4090 4.4090 8.3427 8.3427 8.4154 8.4154 10.3185 10.3185 10.9664 10.9664 k = 0.4286 0.4124-0.0000 ( 2594 PWs) bands (ev): -3.2733 -3.2733 -1.9045 -1.9045 -0.8020 -0.8020 0.6436 0.6436 1.9056 1.9056 2.7737 2.7737 3.5472 3.5472 4.2993 4.2993 8.3110 8.3110 8.5422 8.5422 10.5127 10.5127 11.0646 11.0646 k = 0.4226 0.4227-0.0000 ( 2590 PWs) bands (ev): -3.2413 -3.2413 -1.9142 -1.9142 -0.7680 -0.7680 0.6373 0.6373 1.8865 1.8865 2.7141 2.7141 3.5338 3.5338 4.1908 4.1908 8.2108 8.2108 8.7491 8.7491 10.7143 10.7143 11.1603 11.1603 k = 0.4167 0.4330-0.0000 ( 2586 PWs) bands (ev): -3.2068 -3.2068 -1.9260 -1.9260 -0.7313 -0.7313 0.6286 0.6286 1.8591 1.8591 2.6678 2.6678 3.5183 3.5183 4.0845 4.0845 8.1153 8.1153 8.9625 8.9625 10.9227 10.9227 11.2537 11.2537 k = 0.4107 0.4433-0.0000 ( 2590 PWs) bands (ev): -3.1698 -3.1698 -1.9405 -1.9405 -0.6919 -0.6919 0.6174 0.6174 1.8233 1.8233 2.6357 2.6357 3.5005 3.5005 3.9816 3.9816 8.0248 8.0248 9.1817 9.1817 11.1370 11.1370 11.3447 11.3447 k = 0.4048 0.4536-0.0000 ( 2588 PWs) bands (ev): -3.1303 -3.1303 -1.9577 -1.9577 -0.6498 -0.6498 0.6030 0.6030 1.7800 1.7800 2.6176 2.6176 3.4802 3.4802 3.8830 3.8830 7.9398 7.9398 9.4061 9.4061 11.3562 11.3562 11.4338 11.4338 k = 0.3988 0.4639-0.0000 ( 2584 PWs) bands (ev): -3.0883 -3.0883 -1.9781 -1.9781 -0.6051 -0.6051 0.5850 0.5850 1.7314 1.7314 2.6123 2.6123 3.4572 3.4572 3.7896 3.7896 7.8606 7.8606 9.6353 9.6353 11.5199 11.5199 11.5754 11.5754 k = 0.3929 0.4743-0.0000 ( 2588 PWs) bands (ev): -3.0439 -3.0439 -2.0019 -2.0019 -0.5576 -0.5576 0.5631 0.5631 1.6797 1.6797 2.6180 2.6180 3.4314 3.4314 3.7024 3.7024 7.7875 7.7875 9.8686 9.8686 11.6050 11.6050 11.6452 11.6452 k = 0.3869 0.4846-0.0000 ( 2586 PWs) bands (ev): -2.9971 -2.9971 -2.0296 -2.0296 -0.5075 -0.5075 0.5367 0.5367 1.6274 1.6274 2.6331 2.6331 3.4026 3.4026 3.6219 3.6219 7.7209 7.7209 10.1057 10.1057 11.6851 11.6851 11.6955 11.6955 k = 0.3810 0.4949-0.0000 ( 2590 PWs) bands (ev): -2.9479 -2.9479 -2.0612 -2.0612 -0.4546 -0.4546 0.5055 0.5055 1.5765 1.5765 2.6557 2.6557 3.3707 3.3707 3.5489 3.5489 7.6609 7.6609 10.3460 10.3460 11.7397 11.7397 11.7719 11.7719 k = 0.3750 0.5052-0.0000 ( 2590 PWs) bands (ev): -2.8963 -2.8963 -2.0971 -2.0971 -0.3992 -0.3992 0.4691 0.4691 1.5288 1.5288 2.6848 2.6848 3.3357 3.3357 3.4840 3.4840 7.6077 7.6077 10.5890 10.5890 11.7915 11.7915 11.8522 11.8522 k = 0.3690 0.5155-0.0000 ( 2588 PWs) bands (ev): -2.8424 -2.8424 -2.1374 -2.1374 -0.3410 -0.3410 0.4273 0.4273 1.4856 1.4856 2.7192 2.7192 3.2975 3.2975 3.4275 3.4275 7.5617 7.5617 10.8343 10.8343 11.8454 11.8454 11.9314 11.9314 k = 0.3631 0.5258-0.0000 ( 2586 PWs) bands (ev): -2.7862 -2.7862 -2.1821 -2.1821 -0.2802 -0.2802 0.3800 0.3800 1.4478 1.4478 2.7581 2.7581 3.2561 3.2561 3.3797 3.3797 7.5227 7.5227 11.0808 11.0808 11.9016 11.9016 12.0096 12.0096 k = 0.3571 0.5361-0.0000 ( 2594 PWs) bands (ev): -2.7277 -2.7277 -2.2314 -2.2314 -0.2167 -0.2167 0.3271 0.3271 1.4163 1.4163 2.8011 2.8011 3.2117 3.2117 3.3408 3.3408 7.4910 7.4910 11.3272 11.3272 11.9602 11.9602 12.0867 12.0867 k = 0.3512 0.5464-0.0000 ( 2594 PWs) bands (ev): -2.6670 -2.6670 -2.2852 -2.2852 -0.1506 -0.1506 0.2688 0.2688 1.3915 1.3915 2.8477 2.8477 3.1642 3.1642 3.3108 3.3108 7.4664 7.4664 11.5707 11.5707 12.0212 12.0212 12.1629 12.1629 k = 0.3452 0.5567-0.0000 ( 2586 PWs) bands (ev): -2.6041 -2.6041 -2.3433 -2.3433 -0.0819 -0.0819 0.2052 0.2052 1.3736 1.3736 2.8974 2.8974 3.1139 3.1139 3.2897 3.2897 7.4490 7.4490 11.8038 11.8038 12.0845 12.0845 12.2380 12.2380 k = 0.3393 0.5670-0.0000 ( 2586 PWs) bands (ev): -2.5390 -2.5390 -2.4056 -2.4056 -0.0106 -0.0106 0.1367 0.1367 1.3629 1.3629 2.9500 2.9500 3.0610 3.0610 3.2773 3.2773 7.4387 7.4387 12.0007 12.0007 12.1502 12.1502 12.2858 12.2858 k = 0.3333 0.5774-0.0000 ( 2586 PWs) bands (ev): -2.4737 -2.4737 -2.4701 -2.4701 0.0603 0.0603 0.0667 0.0667 1.3594 1.3594 3.0031 3.0031 3.0078 3.0078 3.2732 3.2732 7.4353 7.4353 12.0833 12.0833 12.2160 12.2160 12.2208 12.2208 k = 0.3333 0.5774-0.0000 ( 2586 PWs) bands (ev): -2.4737 -2.4737 -2.4701 -2.4701 0.0603 0.0603 0.0667 0.0667 1.3594 1.3594 3.0031 3.0031 3.0078 3.0078 3.2732 3.2732 7.4353 7.4353 12.0833 12.0833 12.2160 12.2160 12.2208 12.2208 k = 0.3274 0.5670-0.0000 ( 2586 PWs) bands (ev): -2.5418 -2.5418 -2.4027 -2.4027 -0.0139 -0.0139 0.1402 0.1402 1.3629 1.3629 2.9477 2.9477 3.0633 3.0633 3.2772 3.2772 7.4386 7.4386 12.0273 12.0273 12.1475 12.1475 12.2886 12.2886 k = 0.3214 0.5567-0.0000 ( 2588 PWs) bands (ev): -2.6151 -2.6151 -2.3316 -2.3316 -0.0948 -0.0948 0.2193 0.2193 1.3733 1.3733 2.8881 2.8881 3.1235 3.1235 3.2887 3.2887 7.4485 7.4485 11.9190 11.9190 12.0739 12.0739 12.2544 12.2544 k = 0.3155 0.5464-0.0000 ( 2590 PWs) bands (ev): -2.6913 -2.6913 -2.2587 -2.2587 -0.1790 -0.1790 0.3011 0.3011 1.3904 1.3904 2.8269 2.8269 3.1858 3.1858 3.3074 3.3074 7.4647 7.4647 11.7971 11.7971 11.9978 11.9978 12.1798 12.1798 k = 0.3095 0.5361-0.0000 ( 2590 PWs) bands (ev): -2.7702 -2.7702 -2.1839 -2.1839 -0.2659 -0.2659 0.3855 0.3855 1.4140 1.4140 2.7644 2.7644 3.2501 3.2501 3.3328 3.3328 7.4870 7.4870 11.6718 11.6718 11.9194 11.9194 12.0580 12.0580 k = 0.3036 0.5258-0.0000 ( 2586 PWs) bands (ev): -2.8514 -2.8514 -2.1075 -2.1075 -0.3550 -0.3550 0.4725 0.4725 1.4437 1.4437 2.7010 2.7010 3.3160 3.3160 3.3648 3.3648 7.5150 7.5150 11.5463 11.5463 11.8392 11.8392 11.9378 11.9378 k = 0.2976 0.5155-0.0000 ( 2578 PWs) bands (ev): -2.9345 -2.9345 -2.0295 -2.0295 -0.4459 -0.4459 0.5620 0.5620 1.4793 1.4793 2.6371 2.6371 3.3819 3.3819 3.4043 3.4043 7.5486 7.5486 11.4219 11.4219 11.7572 11.7572 11.8196 11.8196 k = 0.2917 0.5052-0.0000 ( 2576 PWs) bands (ev): -3.0191 -3.0191 -1.9500 -1.9500 -0.5382 -0.5382 0.6540 0.6540 1.5205 1.5205 2.5730 2.5730 3.4385 3.4385 3.4604 3.4604 7.5874 7.5874 11.2992 11.2992 11.6734 11.6734 11.7041 11.7041 k = 0.2857 0.4949-0.0000 ( 2572 PWs) bands (ev): -3.1050 -3.1050 -1.8693 -1.8693 -0.6314 -0.6314 0.7486 0.7486 1.5669 1.5669 2.5091 2.5091 3.4881 3.4881 3.5299 3.5299 7.6311 7.6311 11.1786 11.1786 11.5822 11.5822 11.5974 11.5974 k = 0.2798 0.4846-0.0000 ( 2584 PWs) bands (ev): -3.1918 -3.1918 -1.7874 -1.7874 -0.7253 -0.7253 0.8458 0.8458 1.6182 1.6182 2.4458 2.4458 3.5407 3.5407 3.6026 3.6026 7.6795 7.6795 11.0603 11.0603 11.4745 11.4745 11.5088 11.5088 k = 0.2738 0.4743-0.0000 ( 2596 PWs) bands (ev): -3.2792 -3.2792 -1.7046 -1.7046 -0.8195 -0.8195 0.9454 0.9454 1.6743 1.6743 2.3836 2.3836 3.5971 3.5971 3.6771 3.6771 7.7322 7.7322 10.9444 10.9444 11.3658 11.3658 11.4234 11.4234 k = 0.2679 0.4639-0.0000 ( 2596 PWs) bands (ev): -3.3670 -3.3670 -1.6210 -1.6210 -0.9137 -0.9137 1.0475 1.0475 1.7348 1.7348 2.3229 2.3229 3.6573 3.6573 3.7531 3.7531 7.7889 7.7889 10.8310 10.8310 11.2593 11.2593 11.3382 11.3382 k = 0.2619 0.4536-0.0000 ( 2608 PWs) bands (ev): -3.4548 -3.4548 -1.5370 -1.5370 -1.0077 -1.0077 1.1521 1.1521 1.7994 1.7994 2.2640 2.2640 3.7210 3.7210 3.8303 3.8303 7.8492 7.8492 10.7202 10.7202 11.1554 11.1554 11.2533 11.2533 k = 0.2560 0.4433-0.0000 ( 2612 PWs) bands (ev): -3.5425 -3.5425 -1.4528 -1.4528 -1.1012 -1.1012 1.2591 1.2591 1.8680 1.8680 2.2076 2.2076 3.7881 3.7881 3.9087 3.9087 7.9129 7.9129 10.6121 10.6121 11.0544 11.0544 11.1687 11.1687 k = 0.2500 0.4330-0.0000 ( 2610 PWs) bands (ev): -3.6299 -3.6299 -1.3687 -1.3687 -1.1939 -1.1939 1.3686 1.3686 1.9402 1.9402 2.1540 2.1540 3.8582 3.8582 3.9881 3.9881 7.9796 7.9796 10.5066 10.5066 10.9564 10.9564 11.0846 11.0846 k = 0.2440 0.4227-0.0000 ( 2610 PWs) bands (ev): -3.7166 -3.7166 -1.2879 -1.2879 -1.2830 -1.2830 1.4804 1.4804 2.0158 2.0158 2.1038 2.1038 3.9312 3.9312 4.0683 4.0683 8.0489 8.0489 10.4038 10.4038 10.8618 10.8618 11.0011 11.0011 k = 0.2381 0.4124-0.0000 ( 2618 PWs) bands (ev): -3.8027 -3.8027 -1.3768 -1.3768 -1.2024 -1.2024 1.5947 1.5947 2.0573 2.0573 2.0949 2.0949 4.0068 4.0068 4.1493 4.1493 8.1203 8.1203 10.3037 10.3037 10.7706 10.7706 10.9185 10.9185 k = 0.2321 0.4021-0.0000 ( 2618 PWs) bands (ev): -3.8878 -3.8878 -1.4664 -1.4664 -1.1211 -1.1211 1.7113 1.7113 2.0158 2.0158 2.1767 2.1767 4.0848 4.0848 4.2309 4.2309 8.1933 8.1933 10.2065 10.2065 10.6833 10.6833 10.8369 10.8369 k = 0.2262 0.3918-0.0000 ( 2622 PWs) bands (ev): -3.9719 -3.9719 -1.5547 -1.5547 -1.0417 -1.0417 1.8303 1.8303 1.9793 1.9793 2.2613 2.2613 4.1650 4.1650 4.3129 4.3129 8.2674 8.2674 10.1120 10.1120 10.6002 10.6002 10.7563 10.7563 k = 0.2202 0.3815-0.0000 ( 2616 PWs) bands (ev): -4.0548 -4.0548 -1.6416 -1.6416 -0.9649 -0.9649 1.9475 1.9475 1.9529 1.9529 2.3486 2.3486 4.2472 4.2472 4.3952 4.3952 8.3420 8.3420 10.0203 10.0203 10.5216 10.5216 10.6769 10.6769 k = 0.2143 0.3712-0.0000 ( 2616 PWs) bands (ev): -4.1363 -4.1363 -1.7269 -1.7269 -0.8912 -0.8912 1.9247 1.9247 2.0753 2.0753 2.4383 2.4383 4.3311 4.3311 4.4776 4.4776 8.4163 8.4163 9.9315 9.9315 10.4482 10.4482 10.5989 10.5989 k = 0.2083 0.3608-0.0000 ( 2611 PWs) bands (ev): -4.2165 -4.2165 -1.8106 -1.8106 -0.8212 -0.8212 1.9081 1.9081 2.2011 2.2011 2.5303 2.5303 4.4167 4.4167 4.5600 4.5600 8.4894 8.4894 9.8456 9.8456 10.3806 10.3806 10.5222 10.5222 k = 0.2024 0.3505-0.0000 ( 2611 PWs) bands (ev): -4.2951 -4.2951 -1.8925 -1.8925 -0.7558 -0.7558 1.8996 1.8996 2.3291 2.3291 2.6242 2.6242 4.5037 4.5037 4.6422 4.6422 8.5602 8.5602 9.7625 9.7625 10.3196 10.3196 10.4470 10.4470 k = 0.1964 0.3402-0.0000 ( 2615 PWs) bands (ev): -4.3722 -4.3722 -1.9726 -1.9726 -0.6954 -0.6954 1.8999 1.8999 2.4593 2.4593 2.7199 2.7199 4.5919 4.5919 4.7240 4.7240 8.6274 8.6274 9.6824 9.6824 10.2660 10.2660 10.3735 10.3735 k = 0.1905 0.3299-0.0000 ( 2613 PWs) bands (ev): -4.4475 -4.4475 -2.0508 -2.0508 -0.6408 -0.6408 1.9096 1.9096 2.5917 2.5917 2.8173 2.8173 4.6812 4.6812 4.8053 4.8053 8.6896 8.6896 9.6052 9.6052 10.2211 10.2211 10.3016 10.3016 k = 0.1845 0.3196-0.0000 ( 2615 PWs) bands (ev): -4.5210 -4.5210 -2.1270 -2.1270 -0.5923 -0.5923 1.9293 1.9293 2.7262 2.7262 2.9161 2.9161 4.7712 4.7712 4.8859 4.8859 8.7453 8.7453 9.5310 9.5310 10.1858 10.1858 10.2314 10.2314 k = 0.1786 0.3093-0.0000 ( 2611 PWs) bands (ev): -4.5927 -4.5927 -2.2012 -2.2012 -0.5505 -0.5505 1.9594 1.9594 2.8626 2.8626 3.0161 3.0161 4.8618 4.8618 4.9656 4.9656 8.7928 8.7928 9.4598 9.4598 10.1596 10.1596 10.1649 10.1649 k = 0.1726 0.2990-0.0000 ( 2619 PWs) bands (ev): -4.6625 -4.6625 -2.2734 -2.2734 -0.5154 -0.5154 2.0001 2.0001 3.0011 3.0011 3.1170 3.1170 4.9527 4.9527 5.0443 5.0443 8.8305 8.8305 9.3916 9.3916 10.0961 10.0961 10.1492 10.1492 k = 0.1667 0.2887-0.0000 ( 2623 PWs) bands (ev): -4.7304 -4.7304 -2.3434 -2.3434 -0.4870 -0.4870 2.0514 2.0514 3.1415 3.1415 3.2187 3.2187 5.0438 5.0438 5.1217 5.1217 8.8576 8.8576 9.3264 9.3264 10.0315 10.0315 10.1485 10.1485 k = 0.1607 0.2784-0.0000 ( 2619 PWs) bands (ev): -4.7961 -4.7961 -2.4112 -2.4112 -0.4652 -0.4652 2.1131 2.1131 3.2837 3.2837 3.3209 3.3209 5.1346 5.1346 5.1979 5.1979 8.8737 8.8737 9.2643 9.2643 9.9688 9.9688 10.1593 10.1593 k = 0.1548 0.2681-0.0000 ( 2619 PWs) bands (ev): -4.8599 -4.8599 -2.4769 -2.4769 -0.4496 -0.4496 2.1848 2.1848 3.4233 3.4233 3.4277 3.4277 5.2248 5.2248 5.2729 5.2729 8.8790 8.8790 9.2053 9.2053 9.9080 9.9080 10.1799 10.1799 k = 0.1488 0.2577-0.0000 ( 2619 PWs) bands (ev): -4.9215 -4.9215 -2.5403 -2.5403 -0.4397 -0.4397 2.2661 2.2661 3.5257 3.5257 3.5733 3.5733 5.3134 5.3134 5.3471 5.3471 8.8745 8.8745 9.1494 9.1494 9.8493 9.8493 10.2077 10.2077 k = 0.1429 0.2474-0.0000 ( 2619 PWs) bands (ev): -4.9809 -4.9809 -2.6014 -2.6014 -0.4349 -0.4349 2.3562 2.3562 3.6277 3.6277 3.7206 3.7206 5.3979 5.3979 5.4228 5.4228 8.8618 8.8618 9.0967 9.0967 9.7926 9.7926 10.2395 10.2395 k = 0.1369 0.2371-0.0000 ( 2629 PWs) bands (ev): -5.0382 -5.0382 -2.6602 -2.6602 -0.4346 -0.4346 2.4546 2.4546 3.7292 3.7292 3.8692 3.8692 5.4739 5.4739 5.5039 5.5039 8.8424 8.8424 9.0471 9.0471 9.7380 9.7380 10.2710 10.2710 k = 0.1310 0.2268-0.0000 ( 2625 PWs) bands (ev): -5.0932 -5.0932 -2.7167 -2.7167 -0.4382 -0.4382 2.5605 2.5605 3.8297 3.8297 4.0192 4.0192 5.5429 5.5429 5.5886 5.5886 8.8177 8.8177 9.0006 9.0006 9.6856 9.6856 10.2975 10.2975 k = 0.1250 0.2165-0.0000 ( 2633 PWs) bands (ev): -5.1460 -5.1460 -2.7708 -2.7708 -0.4449 -0.4449 2.6731 2.6731 3.9290 3.9290 4.1704 4.1704 5.6079 5.6079 5.6735 5.6735 8.7890 8.7890 8.9574 8.9574 9.6352 9.6352 10.3139 10.3139 k = 0.1190 0.2062-0.0000 ( 2633 PWs) bands (ev): -5.1964 -5.1964 -2.8226 -2.8226 -0.4543 -0.4543 2.7919 2.7919 4.0266 4.0266 4.3226 4.3226 5.6700 5.6700 5.7572 5.7572 8.7574 8.7574 8.9174 8.9174 9.5871 9.5871 10.3147 10.3147 k = 0.1131 0.1959-0.0000 ( 2637 PWs) bands (ev): -5.2446 -5.2446 -2.8719 -2.8719 -0.4658 -0.4658 2.9161 2.9161 4.1222 4.1222 4.4755 4.4755 5.7294 5.7294 5.8391 5.8391 8.7238 8.7238 8.8806 8.8806 9.5412 9.5412 10.2949 10.2949 k = 0.1071 0.1856-0.0000 ( 2637 PWs) bands (ev): -5.2904 -5.2904 -2.9188 -2.9188 -0.4788 -0.4788 3.0451 3.0451 4.2155 4.2155 4.6290 4.6290 5.7863 5.7863 5.9188 5.9188 8.6888 8.6888 8.8471 8.8471 9.4974 9.4974 10.2509 10.2509 k = 0.1012 0.1753-0.0000 ( 2637 PWs) bands (ev): -5.3338 -5.3338 -2.9632 -2.9632 -0.4929 -0.4929 3.1783 3.1783 4.3060 4.3060 4.7828 4.7828 5.8406 5.8406 5.9960 5.9960 8.6527 8.6527 8.8167 8.8167 9.4560 9.4560 10.1816 10.1816 k = 0.0952 0.1650-0.0000 ( 2637 PWs) bands (ev): -5.3749 -5.3749 -3.0052 -3.0052 -0.5078 -0.5078 3.3149 3.3149 4.3934 4.3934 4.9366 4.9366 5.8923 5.8923 6.0703 6.0703 8.6158 8.6158 8.7895 8.7895 9.4167 9.4167 10.0886 10.0886 k = 0.0893 0.1546-0.0000 ( 2629 PWs) bands (ev): -5.4136 -5.4136 -3.0448 -3.0448 -0.5231 -0.5231 3.4545 3.4545 4.4773 4.4773 5.0899 5.0899 5.9415 5.9415 6.1415 6.1415 8.5781 8.5781 8.7654 8.7654 9.3798 9.3798 9.9757 9.9757 k = 0.0833 0.1443-0.0000 ( 2631 PWs) bands (ev): -5.4498 -5.4498 -3.0818 -3.0818 -0.5384 -0.5384 3.5963 3.5963 4.5572 4.5572 5.2423 5.2423 5.9882 5.9882 6.2094 6.2094 8.5394 8.5394 8.7445 8.7445 9.3451 9.3451 9.8479 9.8479 k = 0.0774 0.1340-0.0000 ( 2631 PWs) bands (ev): -5.4836 -5.4836 -3.1163 -3.1163 -0.5536 -0.5536 3.7397 3.7397 4.6329 4.6329 5.3933 5.3933 6.0323 6.0323 6.2736 6.2736 8.4995 8.4995 8.7265 8.7265 9.3127 9.3127 9.7103 9.7103 k = 0.0714 0.1237-0.0000 ( 2635 PWs) bands (ev): -5.5149 -5.5149 -3.1483 -3.1483 -0.5684 -0.5684 3.8840 3.8840 4.7040 4.7040 5.5422 5.5422 6.0738 6.0738 6.3340 6.3340 8.4576 8.4576 8.7114 8.7114 9.2825 9.2825 9.5679 9.5679 k = 0.0655 0.1134-0.0000 ( 2633 PWs) bands (ev): -5.5438 -5.5438 -3.1778 -3.1778 -0.5826 -0.5826 4.0282 4.0282 4.7701 4.7701 5.6881 5.6881 6.1127 6.1127 6.3903 6.3903 8.4128 8.4128 8.6991 8.6991 9.2546 9.2546 9.4255 9.4255 k = 0.0595 0.1031-0.0000 ( 2629 PWs) bands (ev): -5.5702 -5.5702 -3.2048 -3.2048 -0.5960 -0.5960 4.1714 4.1714 4.8311 4.8311 5.8303 5.8303 6.1489 6.1489 6.4423 6.4423 8.3638 8.3638 8.6892 8.6892 9.2283 9.2283 9.2883 9.2883 k = 0.0536 0.0928-0.0000 ( 2625 PWs) bands (ev): -5.5941 -5.5941 -3.2292 -3.2292 -0.6086 -0.6086 4.3124 4.3124 4.8867 4.8867 5.9673 5.9673 6.1825 6.1825 6.4899 6.4899 8.3089 8.3089 8.6817 8.6817 9.1565 9.1565 9.2078 9.2078 k = 0.0476 0.0825-0.0000 ( 2617 PWs) bands (ev): -5.6156 -5.6156 -3.2510 -3.2510 -0.6201 -0.6201 4.4498 4.4498 4.9367 4.9367 6.0974 6.0974 6.2138 6.2138 6.5329 6.5329 8.2469 8.2469 8.6762 8.6762 9.0412 9.0412 9.1860 9.1860 k = 0.0417 0.0722-0.0000 ( 2617 PWs) bands (ev): -5.6345 -5.6345 -3.2703 -3.2703 -0.6304 -0.6304 4.5818 4.5818 4.9810 4.9810 6.2133 6.2133 6.2484 6.2484 6.5712 6.5712 8.1772 8.1772 8.6724 8.6724 8.9415 8.9415 9.1674 9.1674 k = 0.0357 0.0619-0.0000 ( 2609 PWs) bands (ev): -5.6509 -5.6509 -3.2871 -3.2871 -0.6396 -0.6396 4.7063 4.7063 5.0195 5.0195 6.2597 6.2597 6.3396 6.3396 6.6047 6.6047 8.1011 8.1011 8.6699 8.6699 8.8595 8.8595 9.1511 9.1511 k = 0.0298 0.0515-0.0000 ( 2615 PWs) bands (ev): -5.6648 -5.6648 -3.3012 -3.3012 -0.6475 -0.6475 4.8206 4.8206 5.0523 5.0523 6.2819 6.2819 6.4397 6.4397 6.6334 6.6334 8.0218 8.0218 8.6685 8.6685 8.7953 8.7953 9.1373 9.1373 k = 0.0238 0.0412-0.0000 ( 2615 PWs) bands (ev): -5.6762 -5.6762 -3.3128 -3.3128 -0.6540 -0.6540 4.9214 4.9214 5.0794 5.0794 6.2995 6.2995 6.5267 6.5267 6.6574 6.6574 7.9447 7.9447 8.6675 8.6675 8.7472 8.7472 9.1259 9.1259 k = 0.0179 0.0309-0.0000 ( 2607 PWs) bands (ev): -5.6851 -5.6851 -3.3219 -3.3219 -0.6591 -0.6591 5.0049 5.0049 5.1011 5.1011 6.3132 6.3132 6.5968 6.5968 6.6770 6.6770 7.8759 7.8759 8.6664 8.6664 8.7133 8.7133 9.1170 9.1170 k = 0.0119 0.0206-0.0000 ( 2603 PWs) bands (ev): -5.6914 -5.6914 -3.3283 -3.3283 -0.6627 -0.6627 5.0663 5.0663 5.1185 5.1185 6.3230 6.3230 6.6467 6.6467 6.6932 6.6932 7.8214 7.8214 8.6642 8.6642 8.6922 8.6922 9.1105 9.1105 k = 0.0060 0.0103-0.0000 ( 2595 PWs) bands (ev): -5.6952 -5.6952 -3.3322 -3.3322 -0.6650 -0.6650 5.1003 5.1003 5.1334 5.1334 6.3289 6.3289 6.6734 6.6734 6.7072 6.7072 7.7864 7.7864 8.6606 8.6606 8.6826 8.6826 9.1066 9.1066 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -5.6964 -5.6964 -3.3335 -3.3335 -0.6657 -0.6657 5.1094 5.1094 5.1409 5.1409 6.3308 6.3308 6.6807 6.6807 6.7135 6.7135 7.7743 7.7743 8.6587 8.6587 8.6802 8.6802 9.1053 9.1053 k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -5.6964 -5.6964 -3.3335 -3.3335 -0.6657 -0.6657 5.1094 5.1094 5.1409 5.1409 6.3308 6.3308 6.6807 6.6807 6.7135 6.7135 7.7743 7.7743 8.6587 8.6587 8.6802 8.6802 9.1053 9.1053 k = 0.0000 0.0000 0.0117 ( 2599 PWs) bands (ev): -5.6952 -5.6952 -3.3389 -3.3389 -0.6580 -0.6580 5.1104 5.1104 5.1419 5.1419 6.3163 6.3163 6.6780 6.6780 6.7109 6.7109 7.7756 7.7756 8.6609 8.6609 8.6825 8.6825 9.1142 9.1142 k = 0.0000 0.0000 0.0233 ( 2599 PWs) bands (ev): -5.6915 -5.6915 -3.3550 -3.3550 -0.6350 -0.6350 5.1133 5.1133 5.1447 5.1447 6.2735 6.2735 6.6702 6.6702 6.7033 6.7033 7.7793 7.7793 8.6676 8.6676 8.6891 8.6891 9.1395 9.1395 k = 0.0000 0.0000 0.0350 ( 2611 PWs) bands (ev): -5.6854 -5.6854 -3.3812 -3.3812 -0.5973 -0.5973 5.1181 5.1181 5.1495 5.1495 6.2047 6.2047 6.6574 6.6574 6.6906 6.6906 7.7854 7.7854 8.6787 8.6787 8.7001 8.7001 9.1777 9.1777 k = 0.0000 0.0000 0.0466 ( 2605 PWs) bands (ev): -5.6768 -5.6768 -3.4167 -3.4167 -0.5457 -0.5457 5.1248 5.1248 5.1562 5.1562 6.1130 6.1130 6.6398 6.6398 6.6732 6.6732 7.7940 7.7940 8.6939 8.6939 8.7153 8.7153 9.2238 9.2238 k = 0.0000 0.0000 0.0583 ( 2611 PWs) bands (ev): -5.6657 -5.6657 -3.4604 -3.4604 -0.4813 -0.4813 5.1334 5.1334 5.1649 5.1649 6.0019 6.0019 6.6178 6.6178 6.6513 6.6513 7.8050 7.8050 8.7130 8.7130 8.7344 8.7344 9.2714 9.2714 k = 0.0000 0.0000 0.0699 ( 2605 PWs) bands (ev): -5.6522 -5.6522 -3.5113 -3.5113 -0.4053 -0.4053 5.1439 5.1439 5.1754 5.1754 5.8749 5.8749 6.5917 6.5917 6.6253 6.6253 7.8185 7.8185 8.7359 8.7359 8.7572 8.7572 9.3147 9.3147 k = 0.0000 0.0000 0.0816 ( 2599 PWs) bands (ev): -5.6363 -5.6363 -3.5681 -3.5681 -0.3186 -0.3186 5.1563 5.1563 5.1878 5.1878 5.7349 5.7349 6.5619 6.5619 6.5955 6.5955 7.8344 7.8344 8.7622 8.7622 8.7834 8.7834 9.3485 9.3485 k = 0.0000 0.0000 0.0933 ( 2611 PWs) bands (ev): -5.6179 -5.6179 -3.6298 -3.6298 -0.2225 -0.2225 5.1705 5.1705 5.2020 5.2020 5.5846 5.5846 6.5287 6.5287 6.5623 6.5623 7.8527 7.8527 8.7917 8.7917 8.8128 8.8128 9.3694 9.3694 k = 0.0000 0.0000 0.1049 ( 2611 PWs) bands (ev): -5.5971 -5.5971 -3.6955 -3.6955 -0.1180 -0.1180 5.1866 5.1866 5.2182 5.2182 5.4261 5.4261 6.4925 6.4925 6.5261 6.5261 7.8734 7.8734 8.8240 8.8240 8.8451 8.8451 9.3763 9.3763 k = 0.0000 0.0000 0.1166 ( 2611 PWs) bands (ev): -5.5739 -5.5739 -3.7642 -3.7642 -0.0058 -0.0058 5.2046 5.2046 5.2361 5.2361 5.2613 5.2613 6.4538 6.4538 6.4873 6.4873 7.8965 7.8965 8.8591 8.8591 8.8801 8.8801 9.3696 9.3696 k = 0.0000 0.0000 0.1282 ( 2611 PWs) bands (ev): -5.5483 -5.5483 -3.8352 -3.8352 0.1131 0.1131 5.0914 5.0914 5.2244 5.2244 5.2559 5.2559 6.4128 6.4128 6.4462 6.4462 7.9220 7.9220 8.8965 8.8965 8.9175 8.9175 9.3509 9.3509 k = 0.0000 0.0000 0.1399 ( 2611 PWs) bands (ev): -5.5202 -5.5202 -3.9078 -3.9078 0.2382 0.2382 4.9176 4.9176 5.2460 5.2460 5.2776 5.2776 6.3699 6.3699 6.4033 6.4033 7.9498 7.9498 8.9362 8.9362 8.9571 8.9571 9.3220 9.3220 k = 0.0000 0.0000 0.1515 ( 2611 PWs) bands (ev): -5.4898 -5.4898 -3.9815 -3.9815 0.3688 0.3688 4.7410 4.7410 5.2693 5.2693 5.3010 5.3010 6.3255 6.3255 6.3588 6.3588 7.9799 7.9799 8.9779 8.9779 8.9987 8.9987 9.2851 9.2851 k = 0.0000 0.0000 0.1632 ( 2611 PWs) bands (ev): -5.4570 -5.4570 -4.0557 -4.0557 0.5044 0.5044 4.5621 4.5621 5.2945 5.2945 5.3261 5.3261 6.2799 6.2799 6.3130 6.3130 8.0122 8.0122 9.0214 9.0214 9.0423 9.0423 9.2417 9.2417 k = 0.0000 0.0000 0.1749 ( 2611 PWs) bands (ev): -5.4219 -5.4219 -4.1301 -4.1301 0.6445 0.6445 4.3817 4.3817 5.3213 5.3213 5.3530 5.3530 6.2332 6.2332 6.2663 6.2663 8.0468 8.0468 9.0665 9.0665 9.0876 9.0876 9.1935 9.1935 k = 0.0000 0.0000 0.1865 ( 2623 PWs) bands (ev): -5.3844 -5.3844 -4.2043 -4.2043 0.7889 0.7889 4.2004 4.2004 5.3498 5.3498 5.3816 5.3816 6.1859 6.1859 6.2189 6.2189 8.0837 8.0837 9.1114 9.1114 9.1345 9.1345 9.1434 9.1434 k = 0.0000 0.0000 0.1982 ( 2623 PWs) bands (ev): -5.3446 -5.3446 -4.2780 -4.2780 0.9371 0.9371 4.0184 4.0184 5.3800 5.3800 5.4118 5.4118 6.1382 6.1382 6.1711 6.1711 8.1226 8.1226 9.0845 9.0845 9.1638 9.1638 9.1829 9.1829 k = 0.0000 0.0000 0.2098 ( 2623 PWs) bands (ev): -5.3025 -5.3025 -4.3510 -4.3510 1.0888 1.0888 3.8362 3.8362 5.4119 5.4119 5.4436 5.4436 6.0902 6.0902 6.1230 6.1230 8.1637 8.1637 9.0281 9.0281 9.2132 9.2132 9.2328 9.2328 k = 0.0000 0.0000 0.2215 ( 2611 PWs) bands (ev): -5.2582 -5.2582 -4.4230 -4.4230 1.2439 1.2439 3.6542 3.6542 5.4453 5.4453 5.4771 5.4771 6.0422 6.0422 6.0749 6.0749 8.2069 8.2069 8.9698 8.9698 9.2643 9.2643 9.2840 9.2840 k = 0.0000 0.0000 0.2331 ( 2629 PWs) bands (ev): -5.2116 -5.2116 -4.4938 -4.4938 1.4021 1.4021 3.4726 3.4726 5.4802 5.4802 5.5121 5.5121 5.9943 5.9943 6.0269 6.0269 8.2520 8.2520 8.9107 8.9107 9.3168 9.3168 9.3365 9.3365 k = 0.0000 0.0000 0.2448 ( 2629 PWs) bands (ev): -5.1628 -5.1628 -4.5634 -4.5634 1.5631 1.5631 3.2917 3.2917 5.5166 5.5166 5.5485 5.5485 5.9467 5.9467 5.9793 5.9793 8.2991 8.2991 8.8512 8.8512 9.3706 9.3706 9.3902 9.3902 k = 0.0000 0.0000 0.2565 ( 2629 PWs) bands (ev): -5.1118 -5.1118 -4.6314 -4.6314 1.7268 1.7268 3.1117 3.1117 5.5544 5.5544 5.5864 5.5864 5.8997 5.8997 5.9321 5.9321 8.3480 8.3480 8.7918 8.7918 9.4255 9.4255 9.4451 9.4451 k = 0.0000 0.0000 0.2681 ( 2629 PWs) bands (ev): -5.0587 -5.0587 -4.6979 -4.6979 1.8930 1.8930 2.9328 2.9328 5.5936 5.5936 5.6256 5.6256 5.8532 5.8532 5.8856 5.8856 8.3987 8.3987 8.7327 8.7327 9.4815 9.4815 9.5010 9.5010 k = 0.0000 0.0000 0.2798 ( 2605 PWs) bands (ev): -5.0034 -5.0034 -4.7627 -4.7627 2.0615 2.0615 2.7553 2.7553 5.6341 5.6341 5.6662 5.6662 5.8075 5.8075 5.8398 5.8398 8.4510 8.4510 8.6742 8.6742 9.5385 9.5385 9.5580 9.5580 k = 0.0000 0.0000 0.2914 ( 2605 PWs) bands (ev): -4.9462 -4.9462 -4.8257 -4.8257 2.2321 2.2321 2.5792 2.5792 5.6758 5.6758 5.7080 5.7080 5.7626 5.7626 5.7949 5.7949 8.5049 8.5049 8.6167 8.6167 9.5965 9.5965 9.6159 9.6159 k = 0.0000 0.0000 0.3031 ( 2606 PWs) bands (ev): -4.8869 -4.8869 -4.8869 -4.8869 2.4047 2.4047 2.4047 2.4047 5.7187 5.7187 5.7187 5.7187 5.7509 5.7509 5.7509 5.7509 8.5601 8.5601 8.5601 8.5601 9.6554 9.6554 9.6554 9.6554 k = 0.0000 0.0000 0.3031 ( 2606 PWs) bands (ev): -4.8869 -4.8869 -4.8869 -4.8869 2.4047 2.4047 2.4047 2.4047 5.7187 5.7187 5.7187 5.7187 5.7509 5.7509 5.7509 5.7509 8.5601 8.5601 8.5601 8.5601 9.6554 9.6554 9.6554 9.6554 k = 0.0104 0.0060 0.3031 ( 2594 PWs) bands (ev): -4.8856 -4.8856 -4.8856 -4.8856 2.4050 2.4050 2.4050 2.4050 5.7107 5.7107 5.7107 5.7107 5.7441 5.7441 5.7441 5.7441 8.5706 8.5706 8.5706 8.5706 9.6564 9.6564 9.6564 9.6564 k = 0.0208 0.0120 0.3031 ( 2594 PWs) bands (ev): -4.8818 -4.8818 -4.8818 -4.8818 2.4057 2.4057 2.4057 2.4057 5.6816 5.6816 5.6816 5.6816 5.7295 5.7295 5.7295 5.7295 8.6010 8.6010 8.6010 8.6010 9.6550 9.6550 9.6550 9.6550 k = 0.0312 0.0180 0.3031 ( 2594 PWs) bands (ev): -4.8754 -4.8754 -4.8754 -4.8754 2.4068 2.4068 2.4068 2.4068 5.6280 5.6280 5.6280 5.6280 5.7126 5.7126 5.7126 5.7126 8.6485 8.6485 8.6485 8.6485 9.6492 9.6492 9.6492 9.6492 k = 0.0417 0.0241 0.3031 ( 2606 PWs) bands (ev): -4.8664 -4.8664 -4.8664 -4.8664 2.4083 2.4083 2.4083 2.4083 5.5538 5.5538 5.5538 5.5538 5.6921 5.6921 5.6921 5.6921 8.7089 8.7089 8.7089 8.7089 9.6423 9.6423 9.6423 9.6423 k = 0.0521 0.0301 0.3031 ( 2602 PWs) bands (ev): -4.8549 -4.8549 -4.8549 -4.8549 2.4099 2.4099 2.4099 2.4099 5.4633 5.4633 5.4633 5.4633 5.6675 5.6675 5.6675 5.6675 8.7763 8.7763 8.7763 8.7763 9.6384 9.6384 9.6384 9.6384 k = 0.0625 0.0361 0.3031 ( 2598 PWs) bands (ev): -4.8408 -4.8408 -4.8408 -4.8408 2.4115 2.4115 2.4115 2.4115 5.3598 5.3598 5.3598 5.3598 5.6385 5.6385 5.6385 5.6385 8.8432 8.8432 8.8432 8.8432 9.6424 9.6424 9.6424 9.6425 k = 0.0729 0.0421 0.3031 ( 2598 PWs) bands (ev): -4.8242 -4.8242 -4.8242 -4.8242 2.4129 2.4129 2.4129 2.4129 5.2465 5.2465 5.2465 5.2465 5.6056 5.6056 5.6056 5.6056 8.9011 8.9011 8.9011 8.9011 9.6610 9.6610 9.6610 9.6610 k = 0.0833 0.0481 0.3031 ( 2594 PWs) bands (ev): -4.8050 -4.8050 -4.8050 -4.8050 2.4136 2.4136 2.4136 2.4136 5.1258 5.1258 5.1258 5.1258 5.5690 5.5690 5.5690 5.5690 8.9416 8.9416 8.9416 8.9416 9.7003 9.7003 9.7003 9.7003 k = 0.0938 0.0541 0.3031 ( 2598 PWs) bands (ev): -4.7833 -4.7833 -4.7833 -4.7833 2.4134 2.4134 2.4134 2.4134 5.0002 5.0002 5.0002 5.0002 5.5292 5.5292 5.5292 5.5292 8.9598 8.9598 8.9598 8.9598 9.7635 9.7635 9.7635 9.7635 k = 0.1042 0.0601 0.3031 ( 2604 PWs) bands (ev): -4.7591 -4.7591 -4.7591 -4.7591 2.4117 2.4117 2.4117 2.4117 4.8718 4.8718 4.8718 4.8718 5.4867 5.4867 5.4867 5.4867 8.9560 8.9560 8.9560 8.9560 9.8489 9.8489 9.8489 9.8489 k = 0.1146 0.0662 0.3031 ( 2608 PWs) bands (ev): -4.7324 -4.7324 -4.7324 -4.7324 2.4078 2.4078 2.4078 2.4078 4.7425 4.7425 4.7425 4.7425 5.4418 5.4418 5.4418 5.4418 8.9340 8.9340 8.9340 8.9340 9.9506 9.9506 9.9506 9.9506 k = 0.1250 0.0722 0.3031 ( 2608 PWs) bands (ev): -4.7032 -4.7032 -4.7032 -4.7032 2.4010 2.4010 2.4010 2.4010 4.6141 4.6141 4.6141 4.6141 5.3951 5.3951 5.3951 5.3951 8.8987 8.8987 8.8987 8.8987 10.0620 10.0620 10.0620 10.0620 k = 0.1354 0.0782 0.3031 ( 2610 PWs) bands (ev): -4.6715 -4.6715 -4.6715 -4.6715 2.3904 2.3904 2.3904 2.3904 4.4884 4.4884 4.4884 4.4884 5.3468 5.3468 5.3468 5.3468 8.8539 8.8539 8.8539 8.8539 10.1767 10.1767 10.1767 10.1767 k = 0.1458 0.0842 0.3031 ( 2610 PWs) bands (ev): -4.6373 -4.6373 -4.6373 -4.6373 2.3749 2.3749 2.3749 2.3749 4.3671 4.3671 4.3671 4.3671 5.2973 5.2973 5.2973 5.2973 8.8027 8.8027 8.8027 8.8027 10.2886 10.2886 10.2886 10.2886 k = 0.1562 0.0902 0.3031 ( 2614 PWs) bands (ev): -4.6007 -4.6007 -4.6007 -4.6007 2.3532 2.3532 2.3532 2.3532 4.2521 4.2521 4.2521 4.2521 5.2470 5.2470 5.2470 5.2470 8.7471 8.7471 8.7471 8.7471 10.3916 10.3916 10.3916 10.3916 k = 0.1667 0.0962 0.3031 ( 2614 PWs) bands (ev): -4.5617 -4.5617 -4.5617 -4.5617 2.3241 2.3241 2.3241 2.3241 4.1452 4.1452 4.1452 4.1452 5.1962 5.1962 5.1962 5.1962 8.6887 8.6887 8.6887 8.6887 10.4791 10.4791 10.4791 10.4791 k = 0.1771 0.1022 0.3031 ( 2618 PWs) bands (ev): -4.5202 -4.5202 -4.5202 -4.5202 2.2860 2.2860 2.2860 2.2860 4.0482 4.0482 4.0482 4.0482 5.1452 5.1452 5.1452 5.1452 8.6284 8.6284 8.6284 8.6284 10.5443 10.5443 10.5443 10.5443 k = 0.1875 0.1083 0.3031 ( 2620 PWs) bands (ev): -4.4764 -4.4764 -4.4764 -4.4764 2.2379 2.2379 2.2379 2.2379 3.9625 3.9625 3.9625 3.9625 5.0942 5.0942 5.0942 5.0942 8.5673 8.5673 8.5673 8.5673 10.5816 10.5816 10.5816 10.5816 k = 0.1979 0.1143 0.3031 ( 2616 PWs) bands (ev): -4.4303 -4.4303 -4.4303 -4.4303 2.1789 2.1789 2.1789 2.1789 3.8893 3.8893 3.8893 3.8893 5.0434 5.0434 5.0434 5.0434 8.5059 8.5059 8.5059 8.5059 10.5880 10.5880 10.5880 10.5880 k = 0.2083 0.1203 0.3031 ( 2624 PWs) bands (ev): -4.3818 -4.3818 -4.3818 -4.3818 2.1085 2.1085 2.1085 2.1085 3.8292 3.8292 3.8292 3.8292 4.9931 4.9931 4.9931 4.9931 8.4448 8.4448 8.4448 8.4448 10.5642 10.5642 10.5642 10.5642 k = 0.2188 0.1263 0.3031 ( 2626 PWs) bands (ev): -4.3311 -4.3311 -4.3311 -4.3311 2.0270 2.0270 2.0270 2.0270 3.7822 3.7822 3.7822 3.7822 4.9435 4.9435 4.9435 4.9435 8.3843 8.3843 8.3843 8.3843 10.5142 10.5142 10.5142 10.5142 k = 0.2292 0.1323 0.3031 ( 2630 PWs) bands (ev): -4.2781 -4.2781 -4.2781 -4.2781 1.9350 1.9350 1.9350 1.9350 3.7479 3.7479 3.7479 3.7479 4.8947 4.8947 4.8947 4.8947 8.3249 8.3249 8.3249 8.3249 10.4435 10.4435 10.4435 10.4435 k = 0.2396 0.1383 0.3031 ( 2626 PWs) bands (ev): -4.2230 -4.2230 -4.2230 -4.2230 1.8337 1.8337 1.8337 1.8337 3.7250 3.7250 3.7250 3.7250 4.8469 4.8469 4.8469 4.8469 8.2668 8.2668 8.2668 8.2668 10.3576 10.3576 10.3576 10.3576 k = 0.2500 0.1443 0.3031 ( 2618 PWs) bands (ev): -4.1657 -4.1657 -4.1657 -4.1657 1.7244 1.7244 1.7244 1.7244 3.7125 3.7125 3.7125 3.7125 4.8002 4.8002 4.8002 4.8002 8.2104 8.2104 8.2104 8.2104 10.2607 10.2607 10.2607 10.2607 k = 0.2604 0.1504 0.3031 ( 2616 PWs) bands (ev): -4.1064 -4.1064 -4.1064 -4.1064 1.6086 1.6086 1.6086 1.6086 3.7089 3.7089 3.7089 3.7089 4.7547 4.7547 4.7547 4.7547 8.1557 8.1557 8.1557 8.1557 10.1565 10.1565 10.1565 10.1565 k = 0.2708 0.1564 0.3031 ( 2610 PWs) bands (ev): -4.0451 -4.0451 -4.0451 -4.0451 1.4876 1.4876 1.4876 1.4876 3.7129 3.7129 3.7129 3.7129 4.7106 4.7106 4.7106 4.7106 8.1031 8.1031 8.1031 8.1031 10.0475 10.0475 10.0475 10.0475 k = 0.2812 0.1624 0.3031 ( 2610 PWs) bands (ev): -3.9819 -3.9819 -3.9819 -3.9819 1.3628 1.3628 1.3628 1.3628 3.7233 3.7233 3.7233 3.7233 4.6679 4.6679 4.6679 4.6679 8.0526 8.0526 8.0526 8.0526 9.9356 9.9356 9.9356 9.9356 k = 0.2917 0.1684 0.3031 ( 2606 PWs) bands (ev): -3.9169 -3.9169 -3.9169 -3.9169 1.2353 1.2353 1.2353 1.2353 3.7390 3.7390 3.7390 3.7390 4.6267 4.6267 4.6267 4.6267 8.0045 8.0045 8.0045 8.0045 9.8223 9.8223 9.8223 9.8223 k = 0.3021 0.1744 0.3031 ( 2606 PWs) bands (ev): -3.8501 -3.8501 -3.8501 -3.8501 1.1060 1.1060 1.1060 1.1060 3.7590 3.7590 3.7590 3.7590 4.5872 4.5872 4.5872 4.5872 7.9588 7.9588 7.9588 7.9588 9.7088 9.7088 9.7088 9.7088 k = 0.3125 0.1804 0.3031 ( 2604 PWs) bands (ev): -3.7818 -3.7818 -3.7818 -3.7818 0.9759 0.9759 0.9759 0.9759 3.7825 3.7825 3.7825 3.7825 4.5494 4.5494 4.5494 4.5494 7.9158 7.9158 7.9158 7.9158 9.5959 9.5959 9.5959 9.5959 k = 0.3229 0.1864 0.3031 ( 2612 PWs) bands (ev): -3.7121 -3.7121 -3.7121 -3.7121 0.8456 0.8456 0.8456 0.8456 3.8087 3.8087 3.8087 3.8087 4.5133 4.5133 4.5133 4.5133 7.8755 7.8755 7.8755 7.8755 9.4843 9.4843 9.4843 9.4843 k = 0.3333 0.1925 0.3031 ( 2604 PWs) bands (ev): -3.6412 -3.6412 -3.6412 -3.6412 0.7159 0.7159 0.7159 0.7159 3.8371 3.8371 3.8371 3.8371 4.4790 4.4790 4.4790 4.4790 7.8380 7.8380 7.8380 7.8380 9.3748 9.3748 9.3748 9.3748 k = 0.3438 0.1985 0.3031 ( 2600 PWs) bands (ev): -3.5692 -3.5692 -3.5692 -3.5692 0.5873 0.5873 0.5873 0.5873 3.8670 3.8670 3.8670 3.8670 4.4466 4.4466 4.4466 4.4466 7.8034 7.8034 7.8034 7.8034 9.2679 9.2679 9.2679 9.2679 k = 0.3542 0.2045 0.3031 ( 2600 PWs) bands (ev): -3.4964 -3.4964 -3.4964 -3.4964 0.4606 0.4606 0.4606 0.4606 3.8978 3.8978 3.8978 3.8978 4.4161 4.4161 4.4161 4.4161 7.7718 7.7718 7.7718 7.7718 9.1641 9.1641 9.1641 9.1641 k = 0.3646 0.2105 0.3031 ( 2604 PWs) bands (ev): -3.4232 -3.4232 -3.4232 -3.4232 0.3362 0.3362 0.3362 0.3362 3.9291 3.9291 3.9291 3.9291 4.3875 4.3875 4.3875 4.3875 7.7432 7.7432 7.7432 7.7432 9.0638 9.0638 9.0638 9.0638 k = 0.3750 0.2165 0.3031 ( 2600 PWs) bands (ev): -3.3499 -3.3499 -3.3499 -3.3499 0.2148 0.2148 0.2148 0.2148 3.9604 3.9604 3.9604 3.9604 4.3610 4.3610 4.3610 4.3610 7.7177 7.7177 7.7177 7.7177 8.9675 8.9675 8.9675 8.9675 k = 0.3854 0.2225 0.3031 ( 2592 PWs) bands (ev): -3.2769 -3.2769 -3.2769 -3.2769 0.0970 0.0970 0.0970 0.0970 3.9912 3.9912 3.9912 3.9912 4.3364 4.3364 4.3364 4.3364 7.6953 7.6953 7.6953 7.6953 8.8758 8.8758 8.8758 8.8758 k = 0.3958 0.2285 0.3031 ( 2598 PWs) bands (ev): -3.2048 -3.2048 -3.2048 -3.2048 -0.0164 -0.0164 -0.0164 -0.0164 4.0212 4.0212 4.0212 4.0212 4.3139 4.3139 4.3139 4.3139 7.6760 7.6760 7.6760 7.6760 8.7889 8.7889 8.7889 8.7889 k = 0.4062 0.2345 0.3031 ( 2598 PWs) bands (ev): -3.1342 -3.1342 -3.1342 -3.1342 -0.1248 -0.1248 -0.1248 -0.1248 4.0498 4.0498 4.0498 4.0498 4.2935 4.2935 4.2935 4.2935 7.6597 7.6597 7.6597 7.6597 8.7076 8.7076 8.7076 8.7076 k = 0.4167 0.2406 0.3031 ( 2594 PWs) bands (ev): -3.0659 -3.0659 -3.0659 -3.0659 -0.2272 -0.2272 -0.2272 -0.2272 4.0766 4.0766 4.0766 4.0766 4.2752 4.2752 4.2752 4.2752 7.6464 7.6464 7.6464 7.6464 8.6322 8.6322 8.6322 8.6322 k = 0.4271 0.2466 0.3031 ( 2592 PWs) bands (ev): -3.0008 -3.0008 -3.0008 -3.0008 -0.3225 -0.3225 -0.3225 -0.3225 4.1013 4.1013 4.1013 4.1013 4.2590 4.2590 4.2590 4.2590 7.6359 7.6359 7.6359 7.6359 8.5634 8.5634 8.5634 8.5634 k = 0.4375 0.2526 0.3031 ( 2600 PWs) bands (ev): -2.9401 -2.9401 -2.9401 -2.9401 -0.4096 -0.4096 -0.4096 -0.4096 4.1235 4.1235 4.1235 4.1235 4.2451 4.2451 4.2451 4.2451 7.6279 7.6279 7.6279 7.6279 8.5017 8.5017 8.5017 8.5017 k = 0.4479 0.2586 0.3031 ( 2606 PWs) bands (ev): -2.8849 -2.8849 -2.8849 -2.8849 -0.4872 -0.4872 -0.4872 -0.4872 4.1429 4.1429 4.1429 4.1429 4.2333 4.2333 4.2333 4.2333 7.6223 7.6223 7.6223 7.6223 8.4478 8.4478 8.4478 8.4478 k = 0.4583 0.2646 0.3031 ( 2606 PWs) bands (ev): -2.8368 -2.8368 -2.8368 -2.8368 -0.5537 -0.5537 -0.5537 -0.5537 4.1590 4.1590 4.1590 4.1590 4.2238 4.2238 4.2238 4.2238 7.6185 7.6185 7.6185 7.6185 8.4023 8.4023 8.4023 8.4023 k = 0.4688 0.2706 0.3031 ( 2606 PWs) bands (ev): -2.7973 -2.7973 -2.7973 -2.7973 -0.6076 -0.6076 -0.6076 -0.6076 4.1716 4.1716 4.1716 4.1716 4.2166 4.2166 4.2166 4.2166 7.6162 7.6162 7.6162 7.6162 8.3661 8.3661 8.3661 8.3661 k = 0.4792 0.2766 0.3031 ( 2602 PWs) bands (ev): -2.7677 -2.7677 -2.7677 -2.7677 -0.6475 -0.6475 -0.6475 -0.6475 4.1804 4.1804 4.1804 4.1804 4.2118 4.2118 4.2118 4.2118 7.6150 7.6150 7.6150 7.6150 8.3396 8.3396 8.3396 8.3396 k = 0.4896 0.2827 0.3031 ( 2604 PWs) bands (ev): -2.7494 -2.7494 -2.7494 -2.7494 -0.6720 -0.6720 -0.6720 -0.6720 4.1853 4.1853 4.1853 4.1853 4.2094 4.2094 4.2094 4.2094 7.6144 7.6144 7.6144 7.6144 8.3234 8.3234 8.3234 8.3234 k = 0.5000 0.2887 0.3031 ( 2600 PWs) bands (ev): -2.7431 -2.7431 -2.7431 -2.7431 -0.6802 -0.6802 -0.6802 -0.6802 4.1868 4.1868 4.1868 4.1868 4.2087 4.2087 4.2087 4.2087 7.6143 7.6143 7.6143 7.6143 8.3180 8.3180 8.3180 8.3180 k = 0.5000 0.2887 0.3031 ( 2600 PWs) bands (ev): -2.7431 -2.7431 -2.7431 -2.7431 -0.6802 -0.6802 -0.6802 -0.6802 4.1868 4.1868 4.1868 4.1868 4.2087 4.2087 4.2087 4.2087 7.6143 7.6143 7.6143 7.6143 8.3180 8.3180 8.3180 8.3180 k = 0.4940 0.2990 0.3031 ( 2600 PWs) bands (ev): -2.7420 -2.7420 -2.7420 -2.7420 -0.6801 -0.6801 -0.6799 -0.6799 4.1417 4.1417 4.1464 4.1464 4.2401 4.2401 4.2457 4.2457 7.6231 7.6231 7.6240 7.6240 8.3219 8.3219 8.3222 8.3222 k = 0.4881 0.3093 0.3031 ( 2614 PWs) bands (ev): -2.7387 -2.7387 -2.7385 -2.7385 -0.6796 -0.6796 -0.6792 -0.6792 4.0807 4.0807 4.0849 4.0849 4.2758 4.2758 4.2818 4.2818 7.6498 7.6498 7.6516 7.6516 8.3343 8.3343 8.3349 8.3349 k = 0.4821 0.3196 0.3031 ( 2614 PWs) bands (ev): -2.7330 -2.7330 -2.7329 -2.7329 -0.6787 -0.6787 -0.6780 -0.6780 4.0098 4.0098 4.0134 4.0134 4.3059 4.3059 4.3120 4.3120 7.6920 7.6920 7.6945 7.6945 8.3564 8.3564 8.3573 8.3573 k = 0.4762 0.3299 0.3031 ( 2606 PWs) bands (ev): -2.7252 -2.7252 -2.7249 -2.7249 -0.6775 -0.6775 -0.6766 -0.6766 3.9297 3.9297 3.9327 3.9327 4.3314 4.3314 4.3376 4.3376 7.7457 7.7457 7.7490 7.7490 8.3905 8.3905 8.3916 8.3916 k = 0.4702 0.3402 0.3031 ( 2598 PWs) bands (ev): -2.7151 -2.7151 -2.7147 -2.7147 -0.6759 -0.6759 -0.6748 -0.6748 3.8412 3.8412 3.8435 3.8435 4.3534 4.3534 4.3596 4.3596 7.8060 7.8060 7.8098 7.8098 8.4396 8.4396 8.4408 8.4408 k = 0.4643 0.3505 0.3031 ( 2600 PWs) bands (ev): -2.7028 -2.7028 -2.7024 -2.7024 -0.6743 -0.6743 -0.6729 -0.6729 3.7455 3.7455 3.7471 3.7471 4.3729 4.3729 4.3791 4.3791 7.8671 7.8671 7.8713 7.8713 8.5072 8.5072 8.5084 8.5084 k = 0.4583 0.3608 0.3031 ( 2594 PWs) bands (ev): -2.6883 -2.6883 -2.6878 -2.6878 -0.6725 -0.6725 -0.6709 -0.6709 3.6439 3.6439 3.6450 3.6450 4.3907 4.3907 4.3968 4.3968 7.9242 7.9242 7.9285 7.9285 8.5960 8.5960 8.5970 8.5970 k = 0.4524 0.3712 0.3031 ( 2594 PWs) bands (ev): -2.6717 -2.6717 -2.6712 -2.6712 -0.6708 -0.6708 -0.6690 -0.6690 3.5379 3.5379 3.5384 3.5384 4.4074 4.4074 4.4135 4.4135 7.9743 7.9743 7.9786 7.9786 8.7069 8.7069 8.7075 8.7075 k = 0.4464 0.3815 0.3031 ( 2598 PWs) bands (ev): -2.6530 -2.6530 -2.6524 -2.6524 -0.6693 -0.6693 -0.6672 -0.6672 3.4288 3.4288 3.4289 3.4289 4.4235 4.4235 4.4295 4.4295 8.0169 8.0169 8.0208 8.0208 8.8384 8.8384 8.8386 8.8386 k = 0.4405 0.3918 0.3031 ( 2598 PWs) bands (ev): -2.6323 -2.6323 -2.6317 -2.6317 -0.6683 -0.6683 -0.6659 -0.6659 3.3176 3.3176 3.3181 3.3181 4.4391 4.4391 4.4451 4.4451 8.0527 8.0527 8.0564 8.0564 8.9876 8.9876 8.9879 8.9879 k = 0.4345 0.4021 0.3031 ( 2594 PWs) bands (ev): -2.6097 -2.6097 -2.6089 -2.6089 -0.6678 -0.6678 -0.6651 -0.6651 3.2061 3.2061 3.2070 3.2070 4.4547 4.4547 4.4606 4.4606 8.0832 8.0832 8.0866 8.0866 9.1514 9.1514 9.1521 9.1521 k = 0.4286 0.4124 0.3031 ( 2598 PWs) bands (ev): -2.5852 -2.5852 -2.5844 -2.5844 -0.6681 -0.6681 -0.6652 -0.6652 3.0953 3.0953 3.0967 3.0967 4.4701 4.4701 4.4760 4.4760 8.1098 8.1098 8.1129 8.1129 9.3271 9.3271 9.3282 9.3282 k = 0.4226 0.4227 0.3031 ( 2602 PWs) bands (ev): -2.5590 -2.5590 -2.5581 -2.5581 -0.6694 -0.6694 -0.6662 -0.6662 2.9864 2.9864 2.9881 2.9881 4.4856 4.4856 4.4915 4.4915 8.1333 8.1333 8.1362 8.1362 9.5119 9.5119 9.5135 9.5135 k = 0.4167 0.4330 0.3031 ( 2594 PWs) bands (ev): -2.5312 -2.5312 -2.5302 -2.5302 -0.6719 -0.6719 -0.6684 -0.6684 2.8803 2.8803 2.8824 2.8824 4.5011 4.5011 4.5071 4.5071 8.1546 8.1546 8.1573 8.1573 9.7033 9.7033 9.7053 9.7053 k = 0.4107 0.4433 0.3031 ( 2598 PWs) bands (ev): -2.5019 -2.5019 -2.5008 -2.5008 -0.6760 -0.6760 -0.6721 -0.6721 2.7780 2.7780 2.7804 2.7804 4.5167 4.5167 4.5226 4.5226 8.1739 8.1739 8.1764 8.1764 9.8978 9.8978 9.9003 9.9003 k = 0.4048 0.4536 0.3031 ( 2602 PWs) bands (ev): -2.4714 -2.4714 -2.4701 -2.4701 -0.6816 -0.6816 -0.6775 -0.6775 2.6803 2.6803 2.6831 2.6831 4.5321 4.5321 4.5381 4.5381 8.1914 8.1914 8.1938 8.1938 10.0904 10.0904 10.0934 10.0934 k = 0.3988 0.4639 0.3031 ( 2612 PWs) bands (ev): -2.4398 -2.4398 -2.4384 -2.4384 -0.6892 -0.6892 -0.6847 -0.6847 2.5881 2.5881 2.5911 2.5911 4.5473 4.5473 4.5533 4.5533 8.2074 8.2074 8.2097 8.2097 10.2699 10.2699 10.2740 10.2740 k = 0.3929 0.4743 0.3031 ( 2616 PWs) bands (ev): -2.4075 -2.4075 -2.4060 -2.4060 -0.6986 -0.6986 -0.6939 -0.6939 2.5020 2.5020 2.5053 2.5053 4.5623 4.5623 4.5683 4.5683 8.2218 8.2218 8.2239 8.2239 10.4119 10.4119 10.4179 10.4179 k = 0.3869 0.4846 0.3031 ( 2612 PWs) bands (ev): -2.3748 -2.3748 -2.3731 -2.3731 -0.7101 -0.7101 -0.7050 -0.7050 2.4228 2.4228 2.4263 2.4263 4.5767 4.5767 4.5828 4.5828 8.2344 8.2344 8.2365 8.2365 10.4822 10.4822 10.4906 10.4906 k = 0.3810 0.4949 0.3031 ( 2608 PWs) bands (ev): -2.3420 -2.3420 -2.3402 -2.3402 -0.7234 -0.7234 -0.7180 -0.7180 2.3509 2.3509 2.3547 2.3547 4.5906 4.5906 4.5968 4.5968 8.2453 8.2453 8.2473 8.2473 10.4851 10.4851 10.4950 10.4950 k = 0.3750 0.5052 0.3031 ( 2604 PWs) bands (ev): -2.3098 -2.3098 -2.3079 -2.3079 -0.7385 -0.7385 -0.7328 -0.7328 2.2870 2.2870 2.2909 2.2909 4.6036 4.6036 4.6099 4.6099 8.2544 8.2544 8.2563 8.2563 10.4566 10.4566 10.4672 10.4672 k = 0.3690 0.5155 0.3031 ( 2608 PWs) bands (ev): -2.2788 -2.2788 -2.2766 -2.2766 -0.7548 -0.7548 -0.7488 -0.7488 2.2313 2.2313 2.2355 2.2355 4.6157 4.6157 4.6219 4.6219 8.2617 8.2617 8.2635 8.2635 10.4191 10.4191 10.4301 10.4301 k = 0.3631 0.5258 0.3031 ( 2616 PWs) bands (ev): -2.2497 -2.2497 -2.2473 -2.2473 -0.7718 -0.7718 -0.7655 -0.7655 2.1842 2.1842 2.1885 2.1885 4.6265 4.6265 4.6328 4.6328 8.2671 8.2671 8.2689 8.2689 10.3821 10.3821 10.3932 10.3932 k = 0.3571 0.5361 0.3031 ( 2614 PWs) bands (ev): -2.2233 -2.2233 -2.2208 -2.2208 -0.7885 -0.7885 -0.7820 -0.7820 2.1458 2.1458 2.1503 2.1503 4.6358 4.6358 4.6422 4.6422 8.2708 8.2708 8.2726 8.2726 10.3495 10.3495 10.3608 10.3608 k = 0.3512 0.5464 0.3031 ( 2618 PWs) bands (ev): -2.2008 -2.2008 -2.1982 -2.1982 -0.8040 -0.8040 -0.7972 -0.7972 2.1162 2.1162 2.1208 2.1208 4.6435 4.6435 4.6499 4.6499 8.2730 8.2730 8.2748 8.2748 10.3232 10.3232 10.3346 10.3346 k = 0.3452 0.5567 0.3031 ( 2618 PWs) bands (ev): -2.1832 -2.1832 -2.1805 -2.1805 -0.8168 -0.8168 -0.8099 -0.8099 2.0954 2.0954 2.0999 2.0999 4.6492 4.6492 4.6557 4.6557 8.2740 8.2740 8.2758 8.2758 10.3042 10.3042 10.3156 10.3156 k = 0.3393 0.5670 0.3031 ( 2630 PWs) bands (ev): -2.1719 -2.1719 -2.1691 -2.1691 -0.8256 -0.8256 -0.8185 -0.8185 2.0830 2.0830 2.0876 2.0876 4.6529 4.6529 4.6593 4.6593 8.2742 8.2742 8.2760 8.2760 10.2928 10.2928 10.3043 10.3043 k = 0.3333 0.5774 0.3031 ( 2634 PWs) bands (ev): -2.1678 -2.1678 -2.1650 -2.1650 -0.8288 -0.8288 -0.8217 -0.8217 2.0790 2.0790 2.0836 2.0836 4.6541 4.6541 4.6606 4.6606 8.2742 8.2742 8.2760 8.2760 10.2890 10.2890 10.3005 10.3005 k = 0.3333 0.5774 0.3031 ( 2634 PWs) bands (ev): -2.1678 -2.1678 -2.1650 -2.1650 -0.8288 -0.8288 -0.8217 -0.8217 2.0790 2.0790 2.0836 2.0836 4.6541 4.6541 4.6606 4.6606 8.2742 8.2742 8.2760 8.2760 10.2890 10.2890 10.3005 10.3005 k = 0.3274 0.5670 0.3031 ( 2630 PWs) bands (ev): -2.1722 -2.1722 -2.1693 -2.1693 -0.8252 -0.8252 -0.8181 -0.8181 2.0829 2.0829 2.0875 2.0875 4.6528 4.6528 4.6592 4.6592 8.2744 8.2744 8.2762 8.2762 10.2927 10.2927 10.3042 10.3042 k = 0.3214 0.5567 0.3031 ( 2622 PWs) bands (ev): -2.1855 -2.1855 -2.1828 -2.1828 -0.8135 -0.8135 -0.8066 -0.8066 2.0944 2.0944 2.0990 2.0990 4.6487 4.6487 4.6552 4.6552 8.2756 8.2756 8.2774 8.2774 10.3035 10.3035 10.3150 10.3150 k = 0.3155 0.5464 0.3031 ( 2622 PWs) bands (ev): -2.2082 -2.2082 -2.2056 -2.2056 -0.7932 -0.7932 -0.7865 -0.7865 2.1132 2.1132 2.1177 2.1177 4.6418 4.6418 4.6482 4.6482 8.2782 8.2782 8.2800 8.2800 10.3210 10.3210 10.3324 10.3324 k = 0.3095 0.5361 0.3031 ( 2622 PWs) bands (ev): -2.2400 -2.2400 -2.2376 -2.2376 -0.7640 -0.7640 -0.7575 -0.7575 2.1387 2.1387 2.1432 2.1432 4.6318 4.6318 4.6382 4.6382 8.2830 8.2830 8.2847 8.2847 10.3446 10.3446 10.3560 10.3560 k = 0.3036 0.5258 0.3031 ( 2622 PWs) bands (ev): -2.2805 -2.2805 -2.2783 -2.2783 -0.7260 -0.7260 -0.7197 -0.7197 2.1706 2.1706 2.1750 2.1750 4.6188 4.6188 4.6251 4.6251 8.2904 8.2904 8.2920 8.2920 10.3738 10.3738 10.3852 10.3852 k = 0.2976 0.5155 0.3031 ( 2618 PWs) bands (ev): -2.3287 -2.3287 -2.3268 -2.3268 -0.6796 -0.6796 -0.6736 -0.6736 2.2085 2.2085 2.2128 2.2128 4.6027 4.6027 4.6088 4.6088 8.3009 8.3009 8.3025 8.3025 10.4080 10.4080 10.4193 10.4193 k = 0.2917 0.5052 0.3031 ( 2610 PWs) bands (ev): -2.3839 -2.3839 -2.3821 -2.3821 -0.6255 -0.6255 -0.6199 -0.6199 2.2520 2.2520 2.2562 2.2562 4.5834 4.5834 4.5895 4.5895 8.3150 8.3150 8.3165 8.3165 10.4465 10.4465 10.4578 10.4578 k = 0.2857 0.4949 0.3031 ( 2600 PWs) bands (ev): -2.4448 -2.4448 -2.4433 -2.4433 -0.5644 -0.5644 -0.5590 -0.5590 2.3006 2.3006 2.3047 2.3047 4.5611 4.5611 4.5671 4.5671 8.3330 8.3330 8.3342 8.3342 10.4886 10.4886 10.4999 10.4999 k = 0.2798 0.4846 0.3031 ( 2596 PWs) bands (ev): -2.5106 -2.5106 -2.5093 -2.5093 -0.4969 -0.4969 -0.4918 -0.4918 2.3541 2.3541 2.3581 2.3581 4.5359 4.5359 4.5418 4.5418 8.3550 8.3550 8.3561 8.3561 10.5337 10.5337 10.5450 10.5450 k = 0.2738 0.4743 0.3031 ( 2600 PWs) bands (ev): -2.5803 -2.5803 -2.5792 -2.5792 -0.4237 -0.4237 -0.4189 -0.4189 2.4121 2.4121 2.4160 2.4160 4.5080 4.5080 4.5137 4.5137 8.3812 8.3812 8.3821 8.3821 10.5809 10.5809 10.5921 10.5921 k = 0.2679 0.4639 0.3031 ( 2596 PWs) bands (ev): -2.6532 -2.6532 -2.6522 -2.6522 -0.3454 -0.3454 -0.3408 -0.3408 2.4743 2.4743 2.4780 2.4780 4.4775 4.4775 4.4831 4.4831 8.4117 8.4117 8.4124 8.4124 10.6295 10.6295 10.6406 10.6406 k = 0.2619 0.4536 0.3031 ( 2596 PWs) bands (ev): -2.7284 -2.7284 -2.7275 -2.7275 -0.2625 -0.2625 -0.2581 -0.2581 2.5403 2.5403 2.5440 2.5440 4.4446 4.4446 4.4501 4.4501 8.4464 8.4464 8.4468 8.4468 10.6783 10.6783 10.6893 10.6893 k = 0.2560 0.4433 0.3031 ( 2592 PWs) bands (ev): -2.8053 -2.8053 -2.8046 -2.8046 -0.1754 -0.1754 -0.1712 -0.1712 2.6100 2.6100 2.6135 2.6135 4.4097 4.4097 4.4150 4.4150 8.4852 8.4852 8.4853 8.4853 10.7263 10.7263 10.7371 10.7371 k = 0.2500 0.4330 0.3031 ( 2600 PWs) bands (ev): -2.8836 -2.8836 -2.8829 -2.8829 -0.0845 -0.0845 -0.0806 -0.0806 2.6831 2.6831 2.6865 2.6865 4.3730 4.3730 4.3781 4.3781 8.5277 8.5277 8.5279 8.5279 10.7721 10.7721 10.7826 10.7826 k = 0.2440 0.4227 0.3031 ( 2596 PWs) bands (ev): -2.9625 -2.9625 -2.9620 -2.9620 0.0098 0.0098 0.0136 0.0136 2.7593 2.7593 2.7625 2.7625 4.3348 4.3348 4.3398 4.3398 8.5737 8.5737 8.5742 8.5742 10.8142 10.8142 10.8243 10.8243 k = 0.2381 0.4124 0.3031 ( 2602 PWs) bands (ev): -3.0419 -3.0419 -3.0414 -3.0414 0.1072 0.1072 0.1109 0.1109 2.8384 2.8384 2.8414 2.8414 4.2954 4.2954 4.3004 4.3004 8.6230 8.6230 8.6238 8.6238 10.8508 10.8508 10.8602 10.8602 k = 0.2321 0.4021 0.3031 ( 2596 PWs) bands (ev): -3.1212 -3.1212 -3.1209 -3.1209 0.2075 0.2075 0.2110 0.2110 2.9201 2.9201 2.9230 2.9230 4.2553 4.2553 4.2601 4.2601 8.6751 8.6751 8.6763 8.6763 10.8787 10.8787 10.8871 10.8871 k = 0.2262 0.3918 0.3031 ( 2596 PWs) bands (ev): -3.2003 -3.2003 -3.2000 -3.2000 0.3104 0.3104 0.3137 0.3137 3.0042 3.0042 3.0070 3.0070 4.2147 4.2147 4.2195 4.2195 8.7296 8.7296 8.7312 8.7312 10.8454 10.8454 10.8556 10.8556 k = 0.2202 0.3815 0.3031 ( 2596 PWs) bands (ev): -3.2789 -3.2789 -3.2786 -3.2786 0.4155 0.4155 0.4188 0.4188 3.0906 3.0906 3.0931 3.0931 4.1741 4.1741 4.1787 4.1787 8.7861 8.7861 8.7880 8.7880 10.7607 10.7607 10.7714 10.7714 k = 0.2143 0.3712 0.3031 ( 2598 PWs) bands (ev): -3.3567 -3.3567 -3.3565 -3.3565 0.5227 0.5227 0.5259 0.5259 3.1789 3.1789 3.1812 3.1812 4.1337 4.1337 4.1384 4.1384 8.8437 8.8437 8.8462 8.8462 10.6770 10.6770 10.6879 10.6879 k = 0.2083 0.3608 0.3031 ( 2596 PWs) bands (ev): -3.4336 -3.4336 -3.4334 -3.4334 0.6317 0.6317 0.6347 0.6347 3.2690 3.2690 3.2710 3.2710 4.0942 4.0942 4.0988 4.0988 8.9020 8.9020 8.9049 8.9049 10.5958 10.5958 10.6068 10.6068 k = 0.2024 0.3505 0.3031 ( 2600 PWs) bands (ev): -3.5093 -3.5093 -3.5091 -3.5091 0.7422 0.7422 0.7451 0.7451 3.3604 3.3604 3.3621 3.3621 4.0559 4.0559 4.0606 4.0606 8.9600 8.9600 8.9634 8.9634 10.5172 10.5172 10.5283 10.5283 k = 0.1964 0.3402 0.3031 ( 2604 PWs) bands (ev): -3.5838 -3.5838 -3.5836 -3.5836 0.8538 0.8538 0.8566 0.8566 3.4530 3.4530 3.4541 3.4541 4.0194 4.0194 4.0244 4.0244 9.0170 9.0170 9.0209 9.0209 10.4413 10.4413 10.4523 10.4523 k = 0.1905 0.3299 0.3031 ( 2592 PWs) bands (ev): -3.6568 -3.6568 -3.6567 -3.6567 0.9662 0.9662 0.9689 0.9689 3.5460 3.5460 3.5465 3.5465 3.9855 3.9855 3.9909 3.9909 9.0721 9.0721 9.0765 9.0765 10.3678 10.3678 10.3788 10.3788 k = 0.1845 0.3196 0.3031 ( 2596 PWs) bands (ev): -3.7284 -3.7284 -3.7283 -3.7283 1.0791 1.0791 1.0817 1.0817 3.6379 3.6379 3.6385 3.6385 3.9556 3.9556 3.9619 3.9619 9.1243 9.1243 9.1292 9.1292 10.2968 10.2968 10.3078 10.3078 k = 0.1786 0.3093 0.3031 ( 2596 PWs) bands (ev): -3.7983 -3.7983 -3.7982 -3.7982 1.1919 1.1919 1.1944 1.1944 3.7248 3.7248 3.7274 3.7274 3.9331 3.9331 3.9411 3.9411 9.1728 9.1728 9.1783 9.1783 10.2282 10.2282 10.2391 10.2391 k = 0.1726 0.2990 0.3031 ( 2604 PWs) bands (ev): -3.8665 -3.8665 -3.8664 -3.8664 1.3041 1.3041 1.3065 1.3065 3.7949 3.7949 3.8007 3.8007 3.9303 3.9303 3.9413 3.9413 9.2169 9.2169 9.2229 9.2229 10.1618 10.1618 10.1725 10.1725 k = 0.1667 0.2887 0.3031 ( 2608 PWs) bands (ev): -3.9329 -3.9329 -3.9328 -3.9328 1.4152 1.4152 1.4175 1.4175 3.8240 3.8240 3.8291 3.8291 3.9769 3.9769 3.9870 3.9870 9.2558 9.2558 9.2623 9.2623 10.0976 10.0976 10.1081 10.1081 k = 0.1607 0.2784 0.3031 ( 2612 PWs) bands (ev): -3.9974 -3.9974 -3.9974 -3.9974 1.5243 1.5243 1.5265 1.5265 3.8239 3.8239 3.8267 3.8267 4.0595 4.0595 4.0670 4.0670 9.2894 9.2894 9.2963 9.2963 10.0354 10.0354 10.0457 10.0457 k = 0.1548 0.2681 0.3031 ( 2608 PWs) bands (ev): -4.0600 -4.0600 -4.0600 -4.0600 1.6307 1.6307 1.6327 1.6327 3.8187 3.8187 3.8203 3.8203 4.1517 4.1517 4.1577 4.1577 9.3175 9.3175 9.3247 9.3247 9.9751 9.9751 9.9852 9.9852 k = 0.1488 0.2577 0.3031 ( 2612 PWs) bands (ev): -4.1206 -4.1206 -4.1205 -4.1205 1.7334 1.7334 1.7353 1.7353 3.8168 3.8168 3.8177 3.8177 4.2465 4.2465 4.2517 4.2517 9.3404 9.3404 9.3479 9.3479 9.9167 9.9167 9.9266 9.9266 k = 0.1429 0.2474 0.3031 ( 2612 PWs) bands (ev): -4.1791 -4.1791 -4.1791 -4.1791 1.8313 1.8313 1.8331 1.8331 3.8211 3.8211 3.8218 3.8218 4.3419 4.3419 4.3465 4.3465 9.3586 9.3586 9.3664 9.3664 9.8599 9.8599 9.8696 9.8696 k = 0.1369 0.2371 0.3031 ( 2612 PWs) bands (ev): -4.2355 -4.2355 -4.2355 -4.2355 1.9234 1.9234 1.9250 1.9250 3.8337 3.8337 3.8342 3.8342 4.4370 4.4370 4.4411 4.4411 9.3728 9.3728 9.3808 9.3808 9.8048 9.8048 9.8144 9.8144 k = 0.1310 0.2268 0.3031 ( 2616 PWs) bands (ev): -4.2898 -4.2898 -4.2897 -4.2897 2.0085 2.0085 2.0100 2.0100 3.8557 3.8557 3.8562 3.8562 4.5311 4.5311 4.5350 4.5350 9.3838 9.3838 9.3920 9.3920 9.7513 9.7513 9.7607 9.7607 k = 0.1250 0.2165 0.3031 ( 2616 PWs) bands (ev): -4.3418 -4.3418 -4.3418 -4.3418 2.0856 2.0856 2.0869 2.0869 3.8884 3.8884 3.8889 3.8889 4.6240 4.6240 4.6275 4.6275 9.3923 9.3923 9.4009 9.4009 9.6992 9.6992 9.7087 9.7087 k = 0.1190 0.2062 0.3031 ( 2614 PWs) bands (ev): -4.3917 -4.3917 -4.3917 -4.3917 2.1540 2.1540 2.1551 2.1551 3.9326 3.9326 3.9331 3.9331 4.7152 4.7152 4.7185 4.7185 9.3992 9.3992 9.4082 9.4082 9.6486 9.6486 9.6583 9.6583 k = 0.1131 0.1959 0.3031 ( 2622 PWs) bands (ev): -4.4393 -4.4393 -4.4393 -4.4393 2.2130 2.2130 2.2140 2.2140 3.9886 3.9886 3.9892 3.9892 4.8043 4.8043 4.8074 4.8074 9.4047 9.4047 9.4143 9.4143 9.5996 9.5996 9.6097 9.6097 k = 0.1071 0.1856 0.3031 ( 2622 PWs) bands (ev): -4.4846 -4.4846 -4.4846 -4.4846 2.2628 2.2628 2.2636 2.2636 4.0564 4.0564 4.0571 4.0571 4.8910 4.8910 4.8939 4.8939 9.4087 9.4087 9.4195 9.4195 9.5526 9.5526 9.5636 9.5636 k = 0.1012 0.1753 0.3031 ( 2618 PWs) bands (ev): -4.5275 -4.5275 -4.5275 -4.5275 2.3036 2.3036 2.3043 2.3043 4.1355 4.1355 4.1363 4.1363 4.9750 4.9750 4.9777 4.9777 9.4096 9.4096 9.4220 9.4220 9.5094 9.5094 9.5220 9.5220 k = 0.0952 0.1650 0.3031 ( 2614 PWs) bands (ev): -4.5682 -4.5682 -4.5682 -4.5682 2.3361 2.3361 2.3366 2.3366 4.2250 4.2250 4.2259 4.2259 5.0559 5.0559 5.0585 5.0585 9.4014 9.4014 9.4141 9.4141 9.4780 9.4780 9.4907 9.4907 k = 0.0893 0.1546 0.3031 ( 2610 PWs) bands (ev): -4.6064 -4.6064 -4.6064 -4.6064 2.3612 2.3612 2.3616 2.3616 4.3237 4.3237 4.3246 4.3246 5.1334 5.1334 5.1358 5.1358 9.3762 9.3762 9.3840 9.3840 9.4701 9.4701 9.4778 9.4778 k = 0.0833 0.1443 0.3031 ( 2610 PWs) bands (ev): -4.6423 -4.6423 -4.6423 -4.6423 2.3800 2.3800 2.3804 2.3804 4.4301 4.4301 4.4311 4.4311 5.2072 5.2072 5.2095 5.2095 9.3371 9.3371 9.3408 9.3408 9.4761 9.4761 9.4798 9.4798 k = 0.0774 0.1340 0.3031 ( 2606 PWs) bands (ev): -4.6758 -4.6758 -4.6758 -4.6758 2.3936 2.3936 2.3938 2.3938 4.5428 4.5428 4.5438 4.5438 5.2771 5.2771 5.2792 5.2792 9.2911 9.2911 9.2928 9.2928 9.4874 9.4874 9.4890 9.4890 k = 0.0714 0.1237 0.3031 ( 2606 PWs) bands (ev): -4.7069 -4.7069 -4.7069 -4.7069 2.4029 2.4029 2.4031 2.4031 4.6603 4.6603 4.6613 4.6613 5.3427 5.3427 5.3446 5.3446 9.2409 9.2409 9.2417 9.2417 9.5013 9.5013 9.5019 9.5019 k = 0.0655 0.1134 0.3031 ( 2598 PWs) bands (ev): -4.7355 -4.7355 -4.7355 -4.7355 2.4088 2.4088 2.4089 2.4089 4.7808 4.7808 4.7819 4.7819 5.4038 5.4038 5.4055 5.4055 9.1868 9.1868 9.1870 9.1870 9.5172 9.5172 9.5172 9.5172 k = 0.0595 0.1031 0.3031 ( 2598 PWs) bands (ev): -4.7617 -4.7617 -4.7617 -4.7617 2.4121 2.4121 2.4123 2.4123 4.9029 4.9029 4.9039 4.9039 5.4601 5.4601 5.4618 5.4618 9.1284 9.1284 9.1284 9.1284 9.5341 9.5341 9.5344 9.5344 k = 0.0536 0.0928 0.3031 ( 2600 PWs) bands (ev): -4.7854 -4.7854 -4.7854 -4.7854 2.4136 2.4136 2.4137 2.4137 5.0248 5.0248 5.0258 5.0258 5.5116 5.5116 5.5131 5.5131 9.0650 9.0650 9.0652 9.0652 9.5520 9.5520 9.5526 9.5526 k = 0.0476 0.0825 0.3031 ( 2600 PWs) bands (ev): -4.8067 -4.8067 -4.8067 -4.8067 2.4137 2.4137 2.4137 2.4137 5.1446 5.1446 5.1456 5.1456 5.5581 5.5581 5.5594 5.5594 8.9969 8.9969 8.9971 8.9971 9.5705 9.5705 9.5710 9.5710 k = 0.0417 0.0722 0.3031 ( 2604 PWs) bands (ev): -4.8255 -4.8255 -4.8255 -4.8255 2.4128 2.4128 2.4128 2.4128 5.2604 5.2604 5.2612 5.2612 5.5994 5.5994 5.6005 5.6005 8.9247 8.9247 8.9249 8.9249 9.5887 9.5887 9.5893 9.5893 k = 0.0357 0.0619 0.3031 ( 2600 PWs) bands (ev): -4.8417 -4.8417 -4.8417 -4.8417 2.4114 2.4114 2.4115 2.4115 5.3696 5.3696 5.3704 5.3704 5.6354 5.6354 5.6364 5.6364 8.8502 8.8502 8.8503 8.8503 9.6062 9.6063 9.6068 9.6068 k = 0.0298 0.0515 0.3031 ( 2602 PWs) bands (ev): -4.8555 -4.8555 -4.8555 -4.8555 2.4098 2.4098 2.4098 2.4098 5.4698 5.4698 5.4705 5.4705 5.6662 5.6662 5.6670 5.6670 8.7764 8.7764 8.7765 8.7765 9.6223 9.6223 9.6228 9.6229 k = 0.0238 0.0412 0.3031 ( 2602 PWs) bands (ev): -4.8668 -4.8668 -4.8668 -4.8668 2.4082 2.4082 2.4082 2.4082 5.5577 5.5577 5.5583 5.5583 5.6918 5.6918 5.6925 5.6925 8.7072 8.7072 8.7072 8.7072 9.6363 9.6363 9.6368 9.6368 k = 0.0179 0.0309 0.3031 ( 2594 PWs) bands (ev): -4.8756 -4.8756 -4.8756 -4.8756 2.4068 2.4068 2.4068 2.4068 5.6300 5.6300 5.6304 5.6304 5.7126 5.7126 5.7131 5.7131 8.6470 8.6470 8.6470 8.6470 9.6475 9.6475 9.6478 9.6478 k = 0.0119 0.0206 0.3031 ( 2594 PWs) bands (ev): -4.8819 -4.8819 -4.8819 -4.8819 2.4057 2.4057 2.4057 2.4057 5.6824 5.6824 5.6826 5.6826 5.7297 5.7297 5.7299 5.7299 8.6002 8.6002 8.6002 8.6002 9.6547 9.6547 9.6549 9.6549 k = 0.0060 0.0103 0.3031 ( 2598 PWs) bands (ev): -4.8857 -4.8857 -4.8857 -4.8857 2.4050 2.4050 2.4050 2.4050 5.7109 5.7109 5.7109 5.7109 5.7442 5.7442 5.7442 5.7442 8.5704 8.5704 8.5704 8.5704 9.6564 9.6564 9.6564 9.6564 k = 0.0000 0.0000 0.3031 ( 2606 PWs) bands (ev): -4.8869 -4.8869 -4.8869 -4.8869 2.4047 2.4047 2.4047 2.4047 5.7187 5.7187 5.7187 5.7187 5.7509 5.7509 5.7509 5.7509 8.5601 8.5601 8.5601 8.5601 9.6554 9.6554 9.6554 9.6554 k = 0.5000 0.2887 0.3031 ( 2600 PWs) bands (ev): -2.7431 -2.7431 -2.7431 -2.7431 -0.6802 -0.6802 -0.6802 -0.6802 4.1868 4.1868 4.1868 4.1868 4.2087 4.2087 4.2087 4.2087 7.6143 7.6143 7.6143 7.6143 8.3180 8.3180 8.3180 8.3180 k = 0.5000 0.2887 0.2914 ( 2606 PWs) bands (ev): -2.7933 -2.7933 -2.6919 -2.6919 -0.7311 -0.7311 -0.6272 -0.6272 4.0927 4.0927 4.1599 4.1599 4.2504 4.2504 4.2804 4.2804 7.5808 7.5808 7.6329 7.6329 8.3137 8.3137 8.3528 8.3528 k = 0.5000 0.2887 0.2798 ( 2612 PWs) bands (ev): -2.8422 -2.8422 -2.6397 -2.6397 -0.7797 -0.7797 -0.5721 -0.5721 3.9895 3.9895 4.1147 4.1147 4.2996 4.2996 4.3568 4.3568 7.5401 7.5401 7.6337 7.6337 8.3341 8.3341 8.4195 8.4195 k = 0.5000 0.2887 0.2681 ( 2612 PWs) bands (ev): -2.8898 -2.8898 -2.5867 -2.5867 -0.8258 -0.8258 -0.5152 -0.5152 3.8806 3.8806 4.0710 4.0710 4.3490 4.3490 4.4215 4.4215 7.5005 7.5005 7.6188 7.6188 8.3724 8.3724 8.5148 8.5148 k = 0.5000 0.2887 0.2565 ( 2610 PWs) bands (ev): -2.9359 -2.9359 -2.5333 -2.5333 -0.8693 -0.8693 -0.4566 -0.4566 3.7675 3.7675 4.0288 4.0288 4.3989 4.3989 4.4724 4.4724 7.4689 7.4689 7.5926 7.5926 8.4234 8.4234 8.6330 8.6330 k = 0.5000 0.2887 0.2448 ( 2600 PWs) bands (ev): -2.9804 -2.9804 -2.4795 -2.4795 -0.9100 -0.9100 -0.3964 -0.3964 3.6515 3.6515 3.9881 3.9881 4.4490 4.4490 4.5080 4.5080 7.4502 7.4502 7.5594 7.5594 8.4832 8.4832 8.7687 8.7687 k = 0.5000 0.2887 0.2331 ( 2604 PWs) bands (ev): -3.0232 -3.0232 -2.4258 -2.4258 -0.9476 -0.9476 -0.3349 -0.3349 3.5336 3.5336 3.9489 3.9489 4.4982 4.4982 4.5288 4.5288 7.4474 7.4474 7.5223 7.5223 8.5495 8.5495 8.9181 8.9181 k = 0.5000 0.2887 0.2215 ( 2604 PWs) bands (ev): -3.0643 -3.0643 -2.3724 -2.3724 -0.9821 -0.9821 -0.2721 -0.2721 3.4147 3.4147 3.9114 3.9114 4.5240 4.5240 4.5565 4.5565 7.4620 7.4620 7.4835 7.4835 8.6206 8.6206 9.0783 9.0783 k = 0.5000 0.2887 0.2098 ( 2604 PWs) bands (ev): -3.1036 -3.1036 -2.3197 -2.3197 -1.0131 -1.0131 -0.2085 -0.2085 3.2958 3.2958 3.8755 3.8755 4.5126 4.5126 4.6057 4.6057 7.4439 7.4439 7.4945 7.4945 8.6954 8.6954 9.2473 9.2473 k = 0.5000 0.2887 0.1982 ( 2604 PWs) bands (ev): -3.1410 -3.1410 -2.2682 -2.2682 -1.0404 -1.0404 -0.1440 -0.1440 3.1775 3.1775 3.8413 3.8413 4.4847 4.4847 4.6565 4.6565 7.4049 7.4049 7.5437 7.5437 8.7730 8.7730 9.4238 9.4238 k = 0.5000 0.2887 0.1865 ( 2608 PWs) bands (ev): -3.1766 -3.1766 -2.2183 -2.2183 -1.0637 -1.0637 -0.0791 -0.0791 3.0605 3.0605 3.8089 3.8089 4.4437 4.4437 4.7074 4.7074 7.3669 7.3669 7.6084 7.6084 8.8525 8.8525 9.6067 9.6067 k = 0.5000 0.2887 0.1749 ( 2608 PWs) bands (ev): -3.2101 -3.2101 -2.1705 -2.1705 -1.0828 -1.0828 -0.0141 -0.0141 2.9455 2.9455 3.7783 3.7783 4.3921 4.3921 4.7577 4.7577 7.3303 7.3303 7.6865 7.6865 8.9334 8.9334 9.7951 9.7951 k = 0.5000 0.2887 0.1632 ( 2612 PWs) bands (ev): -3.2417 -3.2417 -2.1253 -2.1253 -1.0974 -1.0974 0.0509 0.0509 2.8330 2.8330 3.7495 3.7495 4.3321 4.3321 4.8073 4.8073 7.2954 7.2954 7.7761 7.7761 9.0148 9.0148 9.9886 9.9886 k = 0.5000 0.2887 0.1515 ( 2612 PWs) bands (ev): -3.2712 -3.2712 -2.0834 -2.0834 -1.1074 -1.1074 0.1154 0.1154 2.7238 2.7238 3.7226 3.7226 4.2658 4.2658 4.8557 4.8557 7.2625 7.2625 7.8749 7.8749 9.0961 9.0961 10.1865 10.1865 k = 0.5000 0.2887 0.1399 ( 2610 PWs) bands (ev): -3.2987 -3.2987 -2.0452 -2.0452 -1.1125 -1.1125 0.1789 0.1789 2.6183 2.6183 3.6975 3.6975 4.1956 4.1956 4.9027 4.9027 7.2317 7.2317 7.9810 7.9810 9.1762 9.1762 10.3884 10.3884 k = 0.5000 0.2887 0.1282 ( 2606 PWs) bands (ev): -3.3240 -3.3240 -2.0110 -2.0110 -1.1129 -1.1129 0.2411 0.2411 2.5174 2.5174 3.6744 3.6744 4.1232 4.1232 4.9478 4.9478 7.2030 7.2030 8.0924 8.0924 9.2544 9.2544 10.3404 10.3404 k = 0.5000 0.2887 0.1166 ( 2600 PWs) bands (ev): -3.3472 -3.3472 -1.9811 -1.9811 -1.1087 -1.1087 0.3014 0.3014 2.4215 2.4215 3.6532 3.6532 4.0504 4.0504 4.9909 4.9909 7.1767 7.1767 8.2075 8.2075 9.3295 9.3295 10.2480 10.2480 k = 0.5000 0.2887 0.1049 ( 2602 PWs) bands (ev): -3.3683 -3.3683 -1.9557 -1.9557 -1.1004 -1.1004 0.3592 0.3592 2.3315 2.3315 3.6339 3.6339 3.9789 3.9789 5.0314 5.0314 7.1527 7.1527 8.3244 8.3244 9.4002 9.4002 10.1628 10.1628 k = 0.5000 0.2887 0.0933 ( 2596 PWs) bands (ev): -3.3872 -3.3872 -1.9345 -1.9345 -1.0888 -1.0888 0.4139 0.4139 2.2479 2.2479 3.6167 3.6167 3.9102 3.9102 5.0690 5.0690 7.1311 7.1311 8.4414 8.4414 9.4652 9.4652 10.0852 10.0852 k = 0.5000 0.2887 0.0816 ( 2596 PWs) bands (ev): -3.4039 -3.4039 -1.9173 -1.9173 -1.0747 -1.0747 0.4647 0.4647 2.1717 2.1717 3.6014 3.6014 3.8456 3.8456 5.1033 5.1033 7.1120 7.1120 8.5567 8.5567 9.5229 9.5229 10.0156 10.0156 k = 0.5000 0.2887 0.0699 ( 2600 PWs) bands (ev): -3.4184 -3.4184 -1.9037 -1.9037 -1.0592 -1.0592 0.5109 0.5109 2.1035 2.1035 3.5881 3.5881 3.7865 3.7865 5.1340 5.1340 7.0954 7.0954 8.6684 8.6684 9.5719 9.5719 9.9542 9.9542 k = 0.5000 0.2887 0.0583 ( 2602 PWs) bands (ev): -3.4307 -3.4307 -1.8933 -1.8933 -1.0435 -1.0435 0.5518 0.5518 2.0441 2.0441 3.5768 3.5768 3.7340 3.7340 5.1607 5.1607 7.0813 7.0813 8.7739 8.7739 9.6108 9.6108 9.9016 9.9016 k = 0.5000 0.2887 0.0466 ( 2606 PWs) bands (ev): -3.4408 -3.4408 -1.8855 -1.8855 -1.0288 -1.0288 0.5866 0.5866 1.9942 1.9942 3.5676 3.5676 3.6894 3.6894 5.1830 5.1830 7.0698 7.0698 8.8703 8.8703 9.6390 9.6390 9.8581 9.8581 k = 0.5000 0.2887 0.0350 ( 2602 PWs) bands (ev): -3.4486 -3.4486 -1.8799 -1.8799 -1.0161 -1.0161 0.6146 0.6146 1.9546 1.9546 3.5603 3.5603 3.6535 3.6535 5.2007 5.2007 7.0608 7.0608 8.9538 8.9538 9.6567 9.6567 9.8238 9.8238 k = 0.5000 0.2887 0.0233 ( 2606 PWs) bands (ev): -3.4543 -3.4543 -1.8761 -1.8761 -1.0063 -1.0063 0.6351 0.6351 1.9259 1.9259 3.5551 3.5551 3.6273 3.6273 5.2135 5.2135 7.0543 7.0543 9.0197 9.0197 9.6656 9.6656 9.7991 9.7991 k = 0.5000 0.2887 0.0117 ( 2598 PWs) bands (ev): -3.4576 -3.4576 -1.8740 -1.8740 -1.0001 -1.0001 0.6476 0.6476 1.9084 1.9084 3.5519 3.5519 3.6114 3.6114 5.2213 5.2213 7.0505 7.0505 9.0625 9.0625 9.6686 9.6686 9.7842 9.7842 k = 0.5000 0.2887-0.0000 ( 2602 PWs) bands (ev): -3.4587 -3.4587 -1.8733 -1.8733 -0.9980 -0.9980 0.6518 0.6518 1.9026 1.9026 3.5508 3.5508 3.6060 3.6060 5.2239 5.2239 7.0492 7.0492 9.0774 9.0774 9.6691 9.6691 9.7793 9.7793 k = 0.3333 0.5774-0.0000 ( 2586 PWs) bands (ev): -2.4737 -2.4737 -2.4701 -2.4701 0.0603 0.0603 0.0667 0.0667 1.3594 1.3594 3.0031 3.0031 3.0078 3.0078 3.2732 3.2732 7.4353 7.4353 12.0833 12.0833 12.2160 12.2160 12.2208 12.2208 k = 0.3333 0.5774 0.0117 ( 2586 PWs) bands (ev): -2.4729 -2.4729 -2.4692 -2.4692 0.0565 0.0565 0.0630 0.0630 1.3605 1.3605 3.0088 3.0088 3.0135 3.0135 3.2700 3.2700 7.4411 7.4411 12.0697 12.0697 12.0702 12.0702 12.0868 12.0868 k = 0.3333 0.5774 0.0233 ( 2580 PWs) bands (ev): -2.4704 -2.4704 -2.4667 -2.4667 0.0452 0.0452 0.0517 0.0517 1.3639 1.3639 3.0258 3.0258 3.0304 3.0304 3.2603 3.2603 7.4584 7.4584 11.8619 11.8619 11.8645 11.8645 12.0858 12.0858 k = 0.3333 0.5774 0.0350 ( 2589 PWs) bands (ev): -2.4662 -2.4662 -2.4626 -2.4626 0.0269 0.0269 0.0334 0.0334 1.3694 1.3694 3.0537 3.0537 3.0582 3.0582 3.2444 3.2444 7.4871 7.4871 11.6499 11.6499 11.6525 11.6525 12.0882 12.0882 k = 0.3333 0.5774 0.0466 ( 2583 PWs) bands (ev): -2.4604 -2.4604 -2.4568 -2.4568 0.0019 0.0019 0.0083 0.0083 1.3773 1.3773 3.0920 3.0920 3.0963 3.0963 3.2226 3.2226 7.5268 7.5268 11.4383 11.4383 11.4408 11.4408 12.0915 12.0915 k = 0.3333 0.5774 0.0583 ( 2583 PWs) bands (ev): -2.4531 -2.4531 -2.4494 -2.4494 -0.0292 -0.0292 -0.0227 -0.0227 1.3873 1.3873 3.1401 3.1401 3.1431 3.1431 3.1962 3.1962 7.5772 7.5772 11.2282 11.2282 11.2308 11.2308 12.0954 12.0954 k = 0.3333 0.5774 0.0699 ( 2586 PWs) bands (ev): -2.4441 -2.4441 -2.4405 -2.4405 -0.0655 -0.0655 -0.0590 -0.0590 1.3996 1.3996 3.1586 3.1586 3.1971 3.1971 3.2049 3.2049 7.6379 7.6379 11.0205 11.0205 11.0231 11.0231 12.0996 12.0996 k = 0.3333 0.5774 0.0816 ( 2586 PWs) bands (ev): -2.4337 -2.4337 -2.4301 -2.4301 -0.1063 -0.1063 -0.0998 -0.0998 1.4141 1.4141 3.1227 3.1227 3.2622 3.2622 3.2682 3.2682 7.7083 7.7083 10.8155 10.8155 10.8181 10.8181 12.1038 12.1038 k = 0.3333 0.5774 0.0933 ( 2601 PWs) bands (ev): -2.4218 -2.4218 -2.4182 -2.4182 -0.1509 -0.1509 -0.1444 -0.1444 1.4308 1.4308 3.0811 3.0811 3.3344 3.3344 3.3401 3.3401 7.7880 7.7880 10.6137 10.6137 10.6163 10.6163 12.1073 12.1073 k = 0.3333 0.5774 0.1049 ( 2592 PWs) bands (ev): -2.4086 -2.4086 -2.4051 -2.4051 -0.1983 -0.1983 -0.1918 -0.1918 1.4496 1.4496 3.0356 3.0356 3.4128 3.4128 3.4185 3.4185 7.8765 7.8765 10.4155 10.4155 10.4181 10.4181 12.1094 12.1094 k = 0.3333 0.5774 0.1166 ( 2592 PWs) bands (ev): -2.3941 -2.3941 -2.3906 -2.3906 -0.2480 -0.2480 -0.2414 -0.2414 1.4707 1.4707 2.9869 2.9869 3.4966 3.4966 3.5022 3.5022 7.9731 7.9731 10.2212 10.2212 10.2238 10.2238 12.1088 12.1088 k = 0.3333 0.5774 0.1282 ( 2610 PWs) bands (ev): -2.3786 -2.3786 -2.3751 -2.3751 -0.2990 -0.2990 -0.2925 -0.2925 1.4939 1.4939 2.9354 2.9354 3.5846 3.5846 3.5902 3.5902 8.0774 8.0774 10.0313 10.0313 10.0339 10.0339 12.1039 12.1039 k = 0.3333 0.5774 0.1399 ( 2604 PWs) bands (ev): -2.3620 -2.3620 -2.3585 -2.3585 -0.3509 -0.3509 -0.3443 -0.3443 1.5192 1.5192 2.8816 2.8816 3.6761 3.6761 3.6817 3.6817 8.1890 8.1890 9.8463 9.8463 9.8489 9.8489 12.0922 12.0922 k = 0.3333 0.5774 0.1515 ( 2601 PWs) bands (ev): -2.3446 -2.3446 -2.3412 -2.3412 -0.4028 -0.4028 -0.3962 -0.3962 1.5467 1.5467 2.8260 2.8260 3.7700 3.7700 3.7757 3.7757 8.3073 8.3073 9.6668 9.6668 9.6693 9.6693 12.0702 12.0702 k = 0.3333 0.5774 0.1632 ( 2589 PWs) bands (ev): -2.3266 -2.3266 -2.3232 -2.3232 -0.4542 -0.4542 -0.4476 -0.4476 1.5762 1.5762 2.7690 2.7690 3.8654 3.8654 3.8712 3.8712 8.4319 8.4319 9.4932 9.4932 9.4957 9.4957 12.0332 12.0332 k = 0.3333 0.5774 0.1749 ( 2589 PWs) bands (ev): -2.3081 -2.3081 -2.3048 -2.3048 -0.5045 -0.5045 -0.4979 -0.4979 1.6079 1.6079 2.7109 2.7109 3.9612 3.9612 3.9670 3.9670 8.5625 8.5625 9.3265 9.3265 9.3290 9.3290 11.9759 11.9759 k = 0.3333 0.5774 0.1865 ( 2592 PWs) bands (ev): -2.2895 -2.2895 -2.2862 -2.2862 -0.5532 -0.5532 -0.5465 -0.5465 1.6415 1.6415 2.6522 2.6522 4.0564 4.0564 4.0622 4.0622 8.6986 8.6986 9.1674 9.1674 9.1698 9.1698 11.8940 11.8940 k = 0.3333 0.5774 0.1982 ( 2595 PWs) bands (ev): -2.2709 -2.2709 -2.2677 -2.2677 -0.5996 -0.5996 -0.5928 -0.5928 1.6772 1.6772 2.5931 2.5931 4.1496 4.1496 4.1555 4.1555 8.8398 8.8398 9.0170 9.0170 9.0194 9.0194 11.7862 11.7862 k = 0.3333 0.5774 0.2098 ( 2607 PWs) bands (ev): -2.2529 -2.2529 -2.2497 -2.2497 -0.6432 -0.6432 -0.6364 -0.6364 1.7149 1.7149 2.5339 2.5339 4.2395 4.2395 4.2455 4.2455 8.8762 8.8762 8.8783 8.8783 8.9863 8.9863 11.6554 11.6554 k = 0.3333 0.5774 0.2215 ( 2613 PWs) bands (ev): -2.2355 -2.2355 -2.2324 -2.2324 -0.6835 -0.6835 -0.6766 -0.6766 1.7545 1.7545 2.4748 2.4748 4.3249 4.3249 4.3309 4.3309 8.7464 8.7464 8.7486 8.7486 9.1369 9.1369 11.5066 11.5066 k = 0.3333 0.5774 0.2331 ( 2613 PWs) bands (ev): -2.2194 -2.2194 -2.2163 -2.2163 -0.7199 -0.7199 -0.7129 -0.7129 1.7959 1.7959 2.4160 2.4160 4.4039 4.4039 4.4101 4.4101 8.6291 8.6291 8.6312 8.6312 9.2919 9.2919 11.3453 11.3453 k = 0.3333 0.5774 0.2448 ( 2613 PWs) bands (ev): -2.2048 -2.2048 -2.2018 -2.2018 -0.7518 -0.7518 -0.7448 -0.7448 1.8393 1.8393 2.3579 2.3579 4.4750 4.4750 4.4813 4.4813 8.5258 8.5258 8.5278 8.5278 9.4508 9.4508 11.1759 11.1759 k = 0.3333 0.5774 0.2565 ( 2613 PWs) bands (ev): -2.1921 -2.1921 -2.1892 -2.1892 -0.7788 -0.7788 -0.7718 -0.7718 1.8844 1.8844 2.3005 2.3005 4.5365 4.5365 4.5428 4.5428 8.4381 8.4381 8.4401 8.4401 9.6135 9.6135 11.0018 11.0018 k = 0.3333 0.5774 0.2681 ( 2625 PWs) bands (ev): -2.1818 -2.1818 -2.1789 -2.1789 -0.8003 -0.8003 -0.7933 -0.7933 1.9312 1.9312 2.2440 2.2440 4.5865 4.5865 4.5929 4.5929 8.3678 8.3678 8.3697 8.3697 9.7796 9.7796 10.8253 10.8253 k = 0.3333 0.5774 0.2798 ( 2628 PWs) bands (ev): -2.1741 -2.1741 -2.1713 -2.1713 -0.8161 -0.8161 -0.8090 -0.8090 1.9796 1.9796 2.1885 2.1885 4.6236 4.6236 4.6300 4.6300 8.3162 8.3162 8.3181 8.3181 9.9487 9.9487 10.6479 10.6479 k = 0.3333 0.5774 0.2914 ( 2634 PWs) bands (ev): -2.1694 -2.1694 -2.1666 -2.1666 -0.8256 -0.8256 -0.8185 -0.8185 2.0297 2.0297 2.1343 2.1343 4.6464 4.6464 4.6529 4.6529 8.2848 8.2848 8.2866 8.2866 10.1205 10.1205 10.4708 10.4708 k = 0.3333 0.5774 0.3031 ( 2634 PWs) bands (ev): -2.1678 -2.1678 -2.1650 -2.1650 -0.8288 -0.8288 -0.8217 -0.8217 2.0790 2.0790 2.0836 2.0836 4.6541 4.6541 4.6606 4.6606 8.2742 8.2742 8.2760 8.2760 10.2890 10.2890 10.3005 10.3005 Writing output data file Si.save init_run : 0.40s CPU 0.51s WALL ( 1 calls) electrons : 51.61s CPU 52.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.60s CPU 52.84s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 351 calls) cegterg : 45.26s CPU 46.33s WALL ( 429 calls) Called by sum_band: Called by *egterg: h_psi : 23.86s CPU 24.61s WALL ( 7227 calls) s_psi : 2.14s CPU 2.08s WALL ( 7227 calls) g_psi : 0.04s CPU 0.08s WALL ( 6447 calls) cdiaghg : 18.46s CPU 18.82s WALL ( 6798 calls) cegterg:over : 1.23s CPU 1.39s WALL ( 6447 calls) cegterg:upda : 1.21s CPU 1.12s WALL ( 6447 calls) cegterg:last : 0.58s CPU 0.61s WALL ( 1297 calls) cdiaghg:chol : 0.99s CPU 0.99s WALL ( 6798 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 6798 calls) cdiaghg:para : 1.21s CPU 1.22s WALL ( 13596 calls) Called by h_psi: h_psi:vloc : 19.49s CPU 19.97s WALL ( 7227 calls) h_psi:vnl : 4.32s CPU 4.60s WALL ( 7227 calls) add_vuspsi : 2.50s CPU 2.58s WALL ( 7227 calls) General routines calbec : 1.79s CPU 2.00s WALL ( 7227 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 18.30s CPU 18.77s WALL ( 397304 calls) davcio : 0.09s CPU 0.09s WALL ( 702 calls) Parallel routines fft_scatter : 9.37s CPU 9.46s WALL ( 397319 calls) PWSCF : 0m58.75s CPU 1m10.60s WALL This run was terminated on: 21:15:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=