Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:48 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: ./H2.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 15 13 4 487 367 62 Max 16 14 5 498 375 66 Sum 571 475 151 17753 13357 2297 bravais-lattice index = 14 lattice parameter (alat) = 6.0906 a.u. unit-cell volume = 317.7470 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.090587 celldm(2)= 1.000000 celldm(3)= 1.623953 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 1.623953 ) 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 0.615781 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( -0.8119764 ) 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= 412 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 2) = ( 0.0087719 0.0050645 -0.0000000), wk = 0.0024272 k( 3) = ( 0.0175439 0.0101290 -0.0000000), wk = 0.0024272 k( 4) = ( 0.0263158 0.0151934 -0.0000000), wk = 0.0024272 k( 5) = ( 0.0350877 0.0202579 -0.0000000), wk = 0.0024272 k( 6) = ( 0.0438597 0.0253224 -0.0000000), wk = 0.0024272 k( 7) = ( 0.0526316 0.0303869 -0.0000000), wk = 0.0024272 k( 8) = ( 0.0614035 0.0354513 -0.0000000), wk = 0.0024272 k( 9) = ( 0.0701754 0.0405158 -0.0000000), wk = 0.0024272 k( 10) = ( 0.0789474 0.0455803 -0.0000000), wk = 0.0024272 k( 11) = ( 0.0877193 0.0506448 -0.0000000), wk = 0.0024272 k( 12) = ( 0.0964912 0.0557092 -0.0000000), wk = 0.0024272 k( 13) = ( 0.1052632 0.0607737 -0.0000000), wk = 0.0024272 k( 14) = ( 0.1140351 0.0658382 -0.0000000), wk = 0.0024272 k( 15) = ( 0.1228070 0.0709027 -0.0000000), wk = 0.0024272 k( 16) = ( 0.1315790 0.0759671 -0.0000000), wk = 0.0024272 k( 17) = ( 0.1403509 0.0810316 -0.0000000), wk = 0.0024272 k( 18) = ( 0.1491228 0.0860961 -0.0000000), wk = 0.0024272 k( 19) = ( 0.1578947 0.0911606 -0.0000000), wk = 0.0024272 k( 20) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0024272 k( 21) = ( 0.1754386 0.1012895 -0.0000000), wk = 0.0024272 k( 22) = ( 0.1842105 0.1063540 -0.0000000), wk = 0.0024272 k( 23) = ( 0.1929825 0.1114185 -0.0000000), wk = 0.0024272 k( 24) = ( 0.2017544 0.1164830 -0.0000000), wk = 0.0024272 k( 25) = ( 0.2105263 0.1215474 -0.0000000), wk = 0.0024272 k( 26) = ( 0.2192983 0.1266119 -0.0000000), wk = 0.0024272 k( 27) = ( 0.2280702 0.1316764 -0.0000000), wk = 0.0024272 k( 28) = ( 0.2368421 0.1367409 -0.0000000), wk = 0.0024272 k( 29) = ( 0.2456140 0.1418053 -0.0000000), wk = 0.0024272 k( 30) = ( 0.2543860 0.1468698 -0.0000000), wk = 0.0024272 k( 31) = ( 0.2631579 0.1519343 -0.0000000), wk = 0.0024272 k( 32) = ( 0.2719298 0.1569988 -0.0000000), wk = 0.0024272 k( 33) = ( 0.2807018 0.1620632 -0.0000000), wk = 0.0024272 k( 34) = ( 0.2894737 0.1671277 -0.0000000), wk = 0.0024272 k( 35) = ( 0.2982456 0.1721922 -0.0000000), wk = 0.0024272 k( 36) = ( 0.3070175 0.1772567 -0.0000000), wk = 0.0024272 k( 37) = ( 0.3157895 0.1823211 -0.0000000), wk = 0.0024272 k( 38) = ( 0.3245614 0.1873856 -0.0000000), wk = 0.0024272 k( 39) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0024272 k( 40) = ( 0.3421053 0.1975146 -0.0000000), wk = 0.0024272 k( 41) = ( 0.3508772 0.2025790 -0.0000000), wk = 0.0024272 k( 42) = ( 0.3596491 0.2076435 -0.0000000), wk = 0.0024272 k( 43) = ( 0.3684211 0.2127080 -0.0000000), wk = 0.0024272 k( 44) = ( 0.3771930 0.2177725 -0.0000000), wk = 0.0024272 k( 45) = ( 0.3859649 0.2228369 -0.0000000), wk = 0.0024272 k( 46) = ( 0.3947368 0.2279014 -0.0000000), wk = 0.0024272 k( 47) = ( 0.4035088 0.2329659 -0.0000000), wk = 0.0024272 k( 48) = ( 0.4122807 0.2380304 -0.0000000), wk = 0.0024272 k( 49) = ( 0.4210526 0.2430948 -0.0000000), wk = 0.0024272 k( 50) = ( 0.4298246 0.2481593 -0.0000000), wk = 0.0024272 k( 51) = ( 0.4385965 0.2532238 -0.0000000), wk = 0.0024272 k( 52) = ( 0.4473684 0.2582883 -0.0000000), wk = 0.0024272 k( 53) = ( 0.4561404 0.2633528 -0.0000000), wk = 0.0024272 k( 54) = ( 0.4649123 0.2684172 -0.0000000), wk = 0.0024272 k( 55) = ( 0.4736842 0.2734817 -0.0000000), wk = 0.0024272 k( 56) = ( 0.4824561 0.2785462 -0.0000000), wk = 0.0024272 k( 57) = ( 0.4912281 0.2836107 -0.0000000), wk = 0.0024272 k( 58) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024272 k( 59) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024272 k( 60) = ( 0.4949495 0.2974229 -0.0000000), wk = 0.0024272 k( 61) = ( 0.4898990 0.3061706 -0.0000000), wk = 0.0024272 k( 62) = ( 0.4848485 0.3149183 -0.0000000), wk = 0.0024272 k( 63) = ( 0.4797980 0.3236661 -0.0000000), wk = 0.0024272 k( 64) = ( 0.4747475 0.3324138 -0.0000000), wk = 0.0024272 k( 65) = ( 0.4696970 0.3411615 -0.0000000), wk = 0.0024272 k( 66) = ( 0.4646465 0.3499093 -0.0000000), wk = 0.0024272 k( 67) = ( 0.4595960 0.3586570 -0.0000000), wk = 0.0024272 k( 68) = ( 0.4545455 0.3674047 -0.0000000), wk = 0.0024272 k( 69) = ( 0.4494950 0.3761524 -0.0000000), wk = 0.0024272 k( 70) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0024272 k( 71) = ( 0.4393939 0.3936479 -0.0000000), wk = 0.0024272 k( 72) = ( 0.4343434 0.4023956 -0.0000000), wk = 0.0024272 k( 73) = ( 0.4292929 0.4111434 -0.0000000), wk = 0.0024272 k( 74) = ( 0.4242424 0.4198911 -0.0000000), wk = 0.0024272 k( 75) = ( 0.4191919 0.4286388 -0.0000000), wk = 0.0024272 k( 76) = ( 0.4141414 0.4373866 -0.0000000), wk = 0.0024272 k( 77) = ( 0.4090909 0.4461343 -0.0000000), wk = 0.0024272 k( 78) = ( 0.4040404 0.4548820 -0.0000000), wk = 0.0024272 k( 79) = ( 0.3989899 0.4636298 -0.0000000), wk = 0.0024272 k( 80) = ( 0.3939394 0.4723775 -0.0000000), wk = 0.0024272 k( 81) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0024272 k( 82) = ( 0.3838384 0.4898730 -0.0000000), wk = 0.0024272 k( 83) = ( 0.3787879 0.4986207 -0.0000000), wk = 0.0024272 k( 84) = ( 0.3737374 0.5073684 -0.0000000), wk = 0.0024272 k( 85) = ( 0.3686869 0.5161161 -0.0000000), wk = 0.0024272 k( 86) = ( 0.3636364 0.5248639 -0.0000000), wk = 0.0024272 k( 87) = ( 0.3585859 0.5336116 -0.0000000), wk = 0.0024272 k( 88) = ( 0.3535354 0.5423593 -0.0000000), wk = 0.0024272 k( 89) = ( 0.3484849 0.5511071 -0.0000000), wk = 0.0024272 k( 90) = ( 0.3434343 0.5598548 -0.0000000), wk = 0.0024272 k( 91) = ( 0.3383838 0.5686025 -0.0000000), wk = 0.0024272 k( 92) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024272 k( 93) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024272 k( 94) = ( 0.3282051 0.5684680 -0.0000000), wk = 0.0024272 k( 95) = ( 0.3230769 0.5595856 -0.0000000), wk = 0.0024272 k( 96) = ( 0.3179487 0.5507033 -0.0000000), wk = 0.0024272 k( 97) = ( 0.3128205 0.5418210 -0.0000000), wk = 0.0024272 k( 98) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0024272 k( 99) = ( 0.3025641 0.5240564 -0.0000000), wk = 0.0024272 k( 100) = ( 0.2974359 0.5151741 -0.0000000), wk = 0.0024272 k( 101) = ( 0.2923077 0.5062918 -0.0000000), wk = 0.0024272 k( 102) = ( 0.2871795 0.4974095 -0.0000000), wk = 0.0024272 k( 103) = ( 0.2820513 0.4885271 -0.0000000), wk = 0.0024272 k( 104) = ( 0.2769231 0.4796448 -0.0000000), wk = 0.0024272 k( 105) = ( 0.2717949 0.4707625 -0.0000000), wk = 0.0024272 k( 106) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0024272 k( 107) = ( 0.2615385 0.4529979 -0.0000000), wk = 0.0024272 k( 108) = ( 0.2564103 0.4441156 -0.0000000), wk = 0.0024272 k( 109) = ( 0.2512820 0.4352333 -0.0000000), wk = 0.0024272 k( 110) = ( 0.2461539 0.4263510 -0.0000000), wk = 0.0024272 k( 111) = ( 0.2410256 0.4174687 -0.0000000), wk = 0.0024272 k( 112) = ( 0.2358974 0.4085864 -0.0000000), wk = 0.0024272 k( 113) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0024272 k( 114) = ( 0.2256410 0.3908217 -0.0000000), wk = 0.0024272 k( 115) = ( 0.2205128 0.3819394 -0.0000000), wk = 0.0024272 k( 116) = ( 0.2153846 0.3730571 -0.0000000), wk = 0.0024272 k( 117) = ( 0.2102564 0.3641748 -0.0000000), wk = 0.0024272 k( 118) = ( 0.2051282 0.3552925 -0.0000000), wk = 0.0024272 k( 119) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0024272 k( 120) = ( 0.1948718 0.3375278 -0.0000000), wk = 0.0024272 k( 121) = ( 0.1897436 0.3286455 -0.0000000), wk = 0.0024272 k( 122) = ( 0.1846154 0.3197632 -0.0000000), wk = 0.0024272 k( 123) = ( 0.1794872 0.3108809 -0.0000000), wk = 0.0024272 k( 124) = ( 0.1743590 0.3019986 -0.0000000), wk = 0.0024272 k( 125) = ( 0.1692308 0.2931163 -0.0000000), wk = 0.0024272 k( 126) = ( 0.1641026 0.2842340 -0.0000000), wk = 0.0024272 k( 127) = ( 0.1589744 0.2753517 -0.0000000), wk = 0.0024272 k( 128) = ( 0.1538461 0.2664693 -0.0000000), wk = 0.0024272 k( 129) = ( 0.1487179 0.2575870 -0.0000000), wk = 0.0024272 k( 130) = ( 0.1435897 0.2487047 -0.0000000), wk = 0.0024272 k( 131) = ( 0.1384615 0.2398224 -0.0000000), wk = 0.0024272 k( 132) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0024272 k( 133) = ( 0.1282051 0.2220578 -0.0000000), wk = 0.0024272 k( 134) = ( 0.1230769 0.2131755 -0.0000000), wk = 0.0024272 k( 135) = ( 0.1179487 0.2042932 -0.0000000), wk = 0.0024272 k( 136) = ( 0.1128205 0.1954109 -0.0000000), wk = 0.0024272 k( 137) = ( 0.1076923 0.1865286 -0.0000000), wk = 0.0024272 k( 138) = ( 0.1025641 0.1776462 -0.0000000), wk = 0.0024272 k( 139) = ( 0.0974359 0.1687639 -0.0000000), wk = 0.0024272 k( 140) = ( 0.0923077 0.1598816 -0.0000000), wk = 0.0024272 k( 141) = ( 0.0871795 0.1509993 -0.0000000), wk = 0.0024272 k( 142) = ( 0.0820513 0.1421170 -0.0000000), wk = 0.0024272 k( 143) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0024272 k( 144) = ( 0.0717949 0.1243524 -0.0000000), wk = 0.0024272 k( 145) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0024272 k( 146) = ( 0.0615385 0.1065877 -0.0000000), wk = 0.0024272 k( 147) = ( 0.0564103 0.0977054 -0.0000000), wk = 0.0024272 k( 148) = ( 0.0512821 0.0888231 -0.0000000), wk = 0.0024272 k( 149) = ( 0.0461539 0.0799408 -0.0000000), wk = 0.0024272 k( 150) = ( 0.0410256 0.0710585 -0.0000000), wk = 0.0024272 k( 151) = ( 0.0358974 0.0621762 -0.0000000), wk = 0.0024272 k( 152) = ( 0.0307692 0.0532939 -0.0000000), wk = 0.0024272 k( 153) = ( 0.0256410 0.0444116 -0.0000000), wk = 0.0024272 k( 154) = ( 0.0205128 0.0355292 -0.0000000), wk = 0.0024272 k( 155) = ( 0.0153846 0.0266469 -0.0000000), wk = 0.0024272 k( 156) = ( 0.0102564 0.0177646 -0.0000000), wk = 0.0024272 k( 157) = ( 0.0051282 0.0088823 -0.0000000), wk = 0.0024272 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 160) = ( 0.0000000 0.0000000 0.0099320), wk = 0.0024272 k( 161) = ( 0.0000000 0.0000000 0.0198639), wk = 0.0024272 k( 162) = ( 0.0000000 0.0000000 0.0297959), wk = 0.0024272 k( 163) = ( 0.0000000 0.0000000 0.0397278), wk = 0.0024272 k( 164) = ( 0.0000000 0.0000000 0.0496598), wk = 0.0024272 k( 165) = ( 0.0000000 0.0000000 0.0595917), wk = 0.0024272 k( 166) = ( 0.0000000 0.0000000 0.0695237), wk = 0.0024272 k( 167) = ( 0.0000000 0.0000000 0.0794557), wk = 0.0024272 k( 168) = ( 0.0000000 0.0000000 0.0893876), wk = 0.0024272 k( 169) = ( 0.0000000 0.0000000 0.0993196), wk = 0.0024272 k( 170) = ( 0.0000000 0.0000000 0.1092515), wk = 0.0024272 k( 171) = ( 0.0000000 0.0000000 0.1191835), wk = 0.0024272 k( 172) = ( 0.0000000 0.0000000 0.1291155), wk = 0.0024272 k( 173) = ( 0.0000000 0.0000000 0.1390474), wk = 0.0024272 k( 174) = ( 0.0000000 0.0000000 0.1489794), wk = 0.0024272 k( 175) = ( 0.0000000 0.0000000 0.1589113), wk = 0.0024272 k( 176) = ( 0.0000000 0.0000000 0.1688433), wk = 0.0024272 k( 177) = ( 0.0000000 0.0000000 0.1787753), wk = 0.0024272 k( 178) = ( 0.0000000 0.0000000 0.1887072), wk = 0.0024272 k( 179) = ( 0.0000000 0.0000000 0.1986392), wk = 0.0024272 k( 180) = ( 0.0000000 0.0000000 0.2085711), wk = 0.0024272 k( 181) = ( 0.0000000 0.0000000 0.2185031), wk = 0.0024272 k( 182) = ( 0.0000000 0.0000000 0.2284350), wk = 0.0024272 k( 183) = ( 0.0000000 0.0000000 0.2383670), wk = 0.0024272 k( 184) = ( 0.0000000 0.0000000 0.2482990), wk = 0.0024272 k( 185) = ( 0.0000000 0.0000000 0.2582309), wk = 0.0024272 k( 186) = ( 0.0000000 0.0000000 0.2681629), wk = 0.0024272 k( 187) = ( 0.0000000 0.0000000 0.2780948), wk = 0.0024272 k( 188) = ( 0.0000000 0.0000000 0.2880268), wk = 0.0024272 k( 189) = ( 0.0000000 0.0000000 0.2979588), wk = 0.0024272 k( 190) = ( 0.0000000 0.0000000 0.3078907), wk = 0.0024272 k( 191) = ( 0.0000000 0.0000000 0.3078907), wk = 0.0024272 k( 192) = ( 0.0087719 0.0050645 0.3078907), wk = 0.0024272 k( 193) = ( 0.0175439 0.0101290 0.3078907), wk = 0.0024272 k( 194) = ( 0.0263158 0.0151934 0.3078907), wk = 0.0024272 k( 195) = ( 0.0350877 0.0202579 0.3078907), wk = 0.0024272 k( 196) = ( 0.0438597 0.0253224 0.3078907), wk = 0.0024272 k( 197) = ( 0.0526316 0.0303869 0.3078907), wk = 0.0024272 k( 198) = ( 0.0614035 0.0354513 0.3078907), wk = 0.0024272 k( 199) = ( 0.0701754 0.0405158 0.3078907), wk = 0.0024272 k( 200) = ( 0.0789474 0.0455803 0.3078907), wk = 0.0024272 k( 201) = ( 0.0877193 0.0506448 0.3078907), wk = 0.0024272 k( 202) = ( 0.0964912 0.0557092 0.3078907), wk = 0.0024272 k( 203) = ( 0.1052632 0.0607737 0.3078907), wk = 0.0024272 k( 204) = ( 0.1140351 0.0658382 0.3078907), wk = 0.0024272 k( 205) = ( 0.1228070 0.0709027 0.3078907), wk = 0.0024272 k( 206) = ( 0.1315790 0.0759671 0.3078907), wk = 0.0024272 k( 207) = ( 0.1403509 0.0810316 0.3078907), wk = 0.0024272 k( 208) = ( 0.1491228 0.0860961 0.3078907), wk = 0.0024272 k( 209) = ( 0.1578947 0.0911606 0.3078907), wk = 0.0024272 k( 210) = ( 0.1666667 0.0962250 0.3078907), wk = 0.0024272 k( 211) = ( 0.1754386 0.1012895 0.3078907), wk = 0.0024272 k( 212) = ( 0.1842105 0.1063540 0.3078907), wk = 0.0024272 k( 213) = ( 0.1929825 0.1114185 0.3078907), wk = 0.0024272 k( 214) = ( 0.2017544 0.1164830 0.3078907), wk = 0.0024272 k( 215) = ( 0.2105263 0.1215474 0.3078907), wk = 0.0024272 k( 216) = ( 0.2192983 0.1266119 0.3078907), wk = 0.0024272 k( 217) = ( 0.2280702 0.1316764 0.3078907), wk = 0.0024272 k( 218) = ( 0.2368421 0.1367409 0.3078907), wk = 0.0024272 k( 219) = ( 0.2456140 0.1418053 0.3078907), wk = 0.0024272 k( 220) = ( 0.2543860 0.1468698 0.3078907), wk = 0.0024272 k( 221) = ( 0.2631579 0.1519343 0.3078907), wk = 0.0024272 k( 222) = ( 0.2719298 0.1569988 0.3078907), wk = 0.0024272 k( 223) = ( 0.2807018 0.1620632 0.3078907), wk = 0.0024272 k( 224) = ( 0.2894737 0.1671277 0.3078907), wk = 0.0024272 k( 225) = ( 0.2982456 0.1721922 0.3078907), wk = 0.0024272 k( 226) = ( 0.3070175 0.1772567 0.3078907), wk = 0.0024272 k( 227) = ( 0.3157895 0.1823211 0.3078907), wk = 0.0024272 k( 228) = ( 0.3245614 0.1873856 0.3078907), wk = 0.0024272 k( 229) = ( 0.3333333 0.1924501 0.3078907), wk = 0.0024272 k( 230) = ( 0.3421053 0.1975146 0.3078907), wk = 0.0024272 k( 231) = ( 0.3508772 0.2025790 0.3078907), wk = 0.0024272 k( 232) = ( 0.3596491 0.2076435 0.3078907), wk = 0.0024272 k( 233) = ( 0.3684211 0.2127080 0.3078907), wk = 0.0024272 k( 234) = ( 0.3771930 0.2177725 0.3078907), wk = 0.0024272 k( 235) = ( 0.3859649 0.2228369 0.3078907), wk = 0.0024272 k( 236) = ( 0.3947368 0.2279014 0.3078907), wk = 0.0024272 k( 237) = ( 0.4035088 0.2329659 0.3078907), wk = 0.0024272 k( 238) = ( 0.4122807 0.2380304 0.3078907), wk = 0.0024272 k( 239) = ( 0.4210526 0.2430948 0.3078907), wk = 0.0024272 k( 240) = ( 0.4298246 0.2481593 0.3078907), wk = 0.0024272 k( 241) = ( 0.4385965 0.2532238 0.3078907), wk = 0.0024272 k( 242) = ( 0.4473684 0.2582883 0.3078907), wk = 0.0024272 k( 243) = ( 0.4561404 0.2633528 0.3078907), wk = 0.0024272 k( 244) = ( 0.4649123 0.2684172 0.3078907), wk = 0.0024272 k( 245) = ( 0.4736842 0.2734817 0.3078907), wk = 0.0024272 k( 246) = ( 0.4824561 0.2785462 0.3078907), wk = 0.0024272 k( 247) = ( 0.4912281 0.2836107 0.3078907), wk = 0.0024272 k( 248) = ( 0.5000000 0.2886751 0.3078907), wk = 0.0024272 k( 249) = ( 0.5000000 0.2886751 0.3078907), wk = 0.0024272 k( 250) = ( 0.4949495 0.2974229 0.3078907), wk = 0.0024272 k( 251) = ( 0.4898990 0.3061706 0.3078907), wk = 0.0024272 k( 252) = ( 0.4848485 0.3149183 0.3078907), wk = 0.0024272 k( 253) = ( 0.4797980 0.3236661 0.3078907), wk = 0.0024272 k( 254) = ( 0.4747475 0.3324138 0.3078907), wk = 0.0024272 k( 255) = ( 0.4696970 0.3411615 0.3078907), wk = 0.0024272 k( 256) = ( 0.4646465 0.3499093 0.3078907), wk = 0.0024272 k( 257) = ( 0.4595960 0.3586570 0.3078907), wk = 0.0024272 k( 258) = ( 0.4545455 0.3674047 0.3078907), wk = 0.0024272 k( 259) = ( 0.4494950 0.3761524 0.3078907), wk = 0.0024272 k( 260) = ( 0.4444444 0.3849002 0.3078907), wk = 0.0024272 k( 261) = ( 0.4393939 0.3936479 0.3078907), wk = 0.0024272 k( 262) = ( 0.4343434 0.4023956 0.3078907), wk = 0.0024272 k( 263) = ( 0.4292929 0.4111434 0.3078907), wk = 0.0024272 k( 264) = ( 0.4242424 0.4198911 0.3078907), wk = 0.0024272 k( 265) = ( 0.4191919 0.4286388 0.3078907), wk = 0.0024272 k( 266) = ( 0.4141414 0.4373866 0.3078907), wk = 0.0024272 k( 267) = ( 0.4090909 0.4461343 0.3078907), wk = 0.0024272 k( 268) = ( 0.4040404 0.4548820 0.3078907), wk = 0.0024272 k( 269) = ( 0.3989899 0.4636298 0.3078907), wk = 0.0024272 k( 270) = ( 0.3939394 0.4723775 0.3078907), wk = 0.0024272 k( 271) = ( 0.3888889 0.4811252 0.3078907), wk = 0.0024272 k( 272) = ( 0.3838384 0.4898730 0.3078907), wk = 0.0024272 k( 273) = ( 0.3787879 0.4986207 0.3078907), wk = 0.0024272 k( 274) = ( 0.3737374 0.5073684 0.3078907), wk = 0.0024272 k( 275) = ( 0.3686869 0.5161161 0.3078907), wk = 0.0024272 k( 276) = ( 0.3636364 0.5248639 0.3078907), wk = 0.0024272 k( 277) = ( 0.3585859 0.5336116 0.3078907), wk = 0.0024272 k( 278) = ( 0.3535354 0.5423593 0.3078907), wk = 0.0024272 k( 279) = ( 0.3484849 0.5511071 0.3078907), wk = 0.0024272 k( 280) = ( 0.3434343 0.5598548 0.3078907), wk = 0.0024272 k( 281) = ( 0.3383838 0.5686025 0.3078907), wk = 0.0024272 k( 282) = ( 0.3333333 0.5773503 0.3078907), wk = 0.0024272 k( 283) = ( 0.3333333 0.5773503 0.3078907), wk = 0.0024272 k( 284) = ( 0.3282051 0.5684680 0.3078907), wk = 0.0024272 k( 285) = ( 0.3230769 0.5595856 0.3078907), wk = 0.0024272 k( 286) = ( 0.3179487 0.5507033 0.3078907), wk = 0.0024272 k( 287) = ( 0.3128205 0.5418210 0.3078907), wk = 0.0024272 k( 288) = ( 0.3076923 0.5329387 0.3078907), wk = 0.0024272 k( 289) = ( 0.3025641 0.5240564 0.3078907), wk = 0.0024272 k( 290) = ( 0.2974359 0.5151741 0.3078907), wk = 0.0024272 k( 291) = ( 0.2923077 0.5062918 0.3078907), wk = 0.0024272 k( 292) = ( 0.2871795 0.4974095 0.3078907), wk = 0.0024272 k( 293) = ( 0.2820513 0.4885271 0.3078907), wk = 0.0024272 k( 294) = ( 0.2769231 0.4796448 0.3078907), wk = 0.0024272 k( 295) = ( 0.2717949 0.4707625 0.3078907), wk = 0.0024272 k( 296) = ( 0.2666667 0.4618802 0.3078907), wk = 0.0024272 k( 297) = ( 0.2615385 0.4529979 0.3078907), wk = 0.0024272 k( 298) = ( 0.2564103 0.4441156 0.3078907), wk = 0.0024272 k( 299) = ( 0.2512820 0.4352333 0.3078907), wk = 0.0024272 k( 300) = ( 0.2461539 0.4263510 0.3078907), wk = 0.0024272 k( 301) = ( 0.2410256 0.4174687 0.3078907), wk = 0.0024272 k( 302) = ( 0.2358974 0.4085864 0.3078907), wk = 0.0024272 k( 303) = ( 0.2307692 0.3997040 0.3078907), wk = 0.0024272 k( 304) = ( 0.2256410 0.3908217 0.3078907), wk = 0.0024272 k( 305) = ( 0.2205128 0.3819394 0.3078907), wk = 0.0024272 k( 306) = ( 0.2153846 0.3730571 0.3078907), wk = 0.0024272 k( 307) = ( 0.2102564 0.3641748 0.3078907), wk = 0.0024272 k( 308) = ( 0.2051282 0.3552925 0.3078907), wk = 0.0024272 k( 309) = ( 0.2000000 0.3464102 0.3078907), wk = 0.0024272 k( 310) = ( 0.1948718 0.3375278 0.3078907), wk = 0.0024272 k( 311) = ( 0.1897436 0.3286455 0.3078907), wk = 0.0024272 k( 312) = ( 0.1846154 0.3197632 0.3078907), wk = 0.0024272 k( 313) = ( 0.1794872 0.3108809 0.3078907), wk = 0.0024272 k( 314) = ( 0.1743590 0.3019986 0.3078907), wk = 0.0024272 k( 315) = ( 0.1692308 0.2931163 0.3078907), wk = 0.0024272 k( 316) = ( 0.1641026 0.2842340 0.3078907), wk = 0.0024272 k( 317) = ( 0.1589744 0.2753517 0.3078907), wk = 0.0024272 k( 318) = ( 0.1538461 0.2664693 0.3078907), wk = 0.0024272 k( 319) = ( 0.1487179 0.2575870 0.3078907), wk = 0.0024272 k( 320) = ( 0.1435897 0.2487047 0.3078907), wk = 0.0024272 k( 321) = ( 0.1384615 0.2398224 0.3078907), wk = 0.0024272 k( 322) = ( 0.1333333 0.2309401 0.3078907), wk = 0.0024272 k( 323) = ( 0.1282051 0.2220578 0.3078907), wk = 0.0024272 k( 324) = ( 0.1230769 0.2131755 0.3078907), wk = 0.0024272 k( 325) = ( 0.1179487 0.2042932 0.3078907), wk = 0.0024272 k( 326) = ( 0.1128205 0.1954109 0.3078907), wk = 0.0024272 k( 327) = ( 0.1076923 0.1865286 0.3078907), wk = 0.0024272 k( 328) = ( 0.1025641 0.1776462 0.3078907), wk = 0.0024272 k( 329) = ( 0.0974359 0.1687639 0.3078907), wk = 0.0024272 k( 330) = ( 0.0923077 0.1598816 0.3078907), wk = 0.0024272 k( 331) = ( 0.0871795 0.1509993 0.3078907), wk = 0.0024272 k( 332) = ( 0.0820513 0.1421170 0.3078907), wk = 0.0024272 k( 333) = ( 0.0769231 0.1332347 0.3078907), wk = 0.0024272 k( 334) = ( 0.0717949 0.1243524 0.3078907), wk = 0.0024272 k( 335) = ( 0.0666667 0.1154701 0.3078907), wk = 0.0024272 k( 336) = ( 0.0615385 0.1065877 0.3078907), wk = 0.0024272 k( 337) = ( 0.0564103 0.0977054 0.3078907), wk = 0.0024272 k( 338) = ( 0.0512821 0.0888231 0.3078907), wk = 0.0024272 k( 339) = ( 0.0461539 0.0799408 0.3078907), wk = 0.0024272 k( 340) = ( 0.0410256 0.0710585 0.3078907), wk = 0.0024272 k( 341) = ( 0.0358974 0.0621762 0.3078907), wk = 0.0024272 k( 342) = ( 0.0307692 0.0532939 0.3078907), wk = 0.0024272 k( 343) = ( 0.0256410 0.0444116 0.3078907), wk = 0.0024272 k( 344) = ( 0.0205128 0.0355292 0.3078907), wk = 0.0024272 k( 345) = ( 0.0153846 0.0266469 0.3078907), wk = 0.0024272 k( 346) = ( 0.0102564 0.0177646 0.3078907), wk = 0.0024272 k( 347) = ( 0.0051282 0.0088823 0.3078907), wk = 0.0024272 k( 348) = ( 0.0000000 0.0000000 0.3078907), wk = 0.0024272 k( 349) = ( 0.5000000 0.2886751 0.3078907), wk = 0.0024272 k( 350) = ( 0.5000000 0.2886751 0.2979588), wk = 0.0024272 k( 351) = ( 0.5000000 0.2886751 0.2880268), wk = 0.0024272 k( 352) = ( 0.5000000 0.2886751 0.2780948), wk = 0.0024272 k( 353) = ( 0.5000000 0.2886751 0.2681629), wk = 0.0024272 k( 354) = ( 0.5000000 0.2886751 0.2582309), wk = 0.0024272 k( 355) = ( 0.5000000 0.2886751 0.2482990), wk = 0.0024272 k( 356) = ( 0.5000000 0.2886751 0.2383670), wk = 0.0024272 k( 357) = ( 0.5000000 0.2886751 0.2284350), wk = 0.0024272 k( 358) = ( 0.5000000 0.2886751 0.2185031), wk = 0.0024272 k( 359) = ( 0.5000000 0.2886751 0.2085711), wk = 0.0024272 k( 360) = ( 0.5000000 0.2886751 0.1986392), wk = 0.0024272 k( 361) = ( 0.5000000 0.2886751 0.1887072), wk = 0.0024272 k( 362) = ( 0.5000000 0.2886751 0.1787753), wk = 0.0024272 k( 363) = ( 0.5000000 0.2886751 0.1688433), wk = 0.0024272 k( 364) = ( 0.5000000 0.2886751 0.1589113), wk = 0.0024272 k( 365) = ( 0.5000000 0.2886751 0.1489794), wk = 0.0024272 k( 366) = ( 0.5000000 0.2886751 0.1390474), wk = 0.0024272 k( 367) = ( 0.5000000 0.2886751 0.1291155), wk = 0.0024272 k( 368) = ( 0.5000000 0.2886751 0.1191835), wk = 0.0024272 k( 369) = ( 0.5000000 0.2886751 0.1092515), wk = 0.0024272 k( 370) = ( 0.5000000 0.2886751 0.0993196), wk = 0.0024272 k( 371) = ( 0.5000000 0.2886751 0.0893876), wk = 0.0024272 k( 372) = ( 0.5000000 0.2886751 0.0794557), wk = 0.0024272 k( 373) = ( 0.5000000 0.2886751 0.0695237), wk = 0.0024272 k( 374) = ( 0.5000000 0.2886751 0.0595917), wk = 0.0024272 k( 375) = ( 0.5000000 0.2886751 0.0496598), wk = 0.0024272 k( 376) = ( 0.5000000 0.2886751 0.0397278), wk = 0.0024272 k( 377) = ( 0.5000000 0.2886751 0.0297959), wk = 0.0024272 k( 378) = ( 0.5000000 0.2886751 0.0198639), wk = 0.0024272 k( 379) = ( 0.5000000 0.2886751 0.0099320), wk = 0.0024272 k( 380) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024272 k( 381) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024272 k( 382) = ( 0.3333333 0.5773503 0.0099320), wk = 0.0024272 k( 383) = ( 0.3333333 0.5773503 0.0198639), wk = 0.0024272 k( 384) = ( 0.3333333 0.5773503 0.0297959), wk = 0.0024272 k( 385) = ( 0.3333333 0.5773503 0.0397278), wk = 0.0024272 k( 386) = ( 0.3333333 0.5773503 0.0496598), wk = 0.0024272 k( 387) = ( 0.3333333 0.5773503 0.0595917), wk = 0.0024272 k( 388) = ( 0.3333333 0.5773503 0.0695237), wk = 0.0024272 k( 389) = ( 0.3333333 0.5773503 0.0794557), wk = 0.0024272 k( 390) = ( 0.3333333 0.5773503 0.0893876), wk = 0.0024272 k( 391) = ( 0.3333333 0.5773503 0.0993196), wk = 0.0024272 k( 392) = ( 0.3333333 0.5773503 0.1092515), wk = 0.0024272 k( 393) = ( 0.3333333 0.5773503 0.1191835), wk = 0.0024272 k( 394) = ( 0.3333333 0.5773503 0.1291155), wk = 0.0024272 k( 395) = ( 0.3333333 0.5773503 0.1390474), wk = 0.0024272 k( 396) = ( 0.3333333 0.5773503 0.1489794), wk = 0.0024272 k( 397) = ( 0.3333333 0.5773503 0.1589113), wk = 0.0024272 k( 398) = ( 0.3333333 0.5773503 0.1688433), wk = 0.0024272 k( 399) = ( 0.3333333 0.5773503 0.1787753), wk = 0.0024272 k( 400) = ( 0.3333333 0.5773503 0.1887072), wk = 0.0024272 k( 401) = ( 0.3333333 0.5773503 0.1986392), wk = 0.0024272 k( 402) = ( 0.3333333 0.5773503 0.2085711), wk = 0.0024272 k( 403) = ( 0.3333333 0.5773503 0.2185031), wk = 0.0024272 k( 404) = ( 0.3333333 0.5773503 0.2284350), wk = 0.0024272 k( 405) = ( 0.3333333 0.5773503 0.2383670), wk = 0.0024272 k( 406) = ( 0.3333333 0.5773503 0.2482990), wk = 0.0024272 k( 407) = ( 0.3333333 0.5773503 0.2582309), wk = 0.0024272 k( 408) = ( 0.3333333 0.5773503 0.2681629), wk = 0.0024272 k( 409) = ( 0.3333333 0.5773503 0.2780948), wk = 0.0024272 k( 410) = ( 0.3333333 0.5773503 0.2880268), wk = 0.0024272 k( 411) = ( 0.3333333 0.5773503 0.2979588), wk = 0.0024272 k( 412) = ( 0.3333333 0.5773503 0.3078907), wk = 0.0024272 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 2) = ( 0.0087719 -0.0000000 -0.0000000), wk = 0.0024272 k( 3) = ( 0.0175439 -0.0000000 -0.0000000), wk = 0.0024272 k( 4) = ( 0.0263158 -0.0000000 -0.0000000), wk = 0.0024272 k( 5) = ( 0.0350877 -0.0000000 -0.0000000), wk = 0.0024272 k( 6) = ( 0.0438597 -0.0000000 -0.0000000), wk = 0.0024272 k( 7) = ( 0.0526316 -0.0000000 -0.0000000), wk = 0.0024272 k( 8) = ( 0.0614035 -0.0000000 -0.0000000), wk = 0.0024272 k( 9) = ( 0.0701754 -0.0000000 -0.0000000), wk = 0.0024272 k( 10) = ( 0.0789474 -0.0000000 -0.0000000), wk = 0.0024272 k( 11) = ( 0.0877193 -0.0000000 -0.0000000), wk = 0.0024272 k( 12) = ( 0.0964912 -0.0000000 -0.0000000), wk = 0.0024272 k( 13) = ( 0.1052632 -0.0000000 -0.0000000), wk = 0.0024272 k( 14) = ( 0.1140351 0.0000000 -0.0000000), wk = 0.0024272 k( 15) = ( 0.1228070 -0.0000000 -0.0000000), wk = 0.0024272 k( 16) = ( 0.1315790 -0.0000000 -0.0000000), wk = 0.0024272 k( 17) = ( 0.1403509 -0.0000000 -0.0000000), wk = 0.0024272 k( 18) = ( 0.1491228 -0.0000000 0.0000000), wk = 0.0024272 k( 19) = ( 0.1578947 -0.0000000 -0.0000000), wk = 0.0024272 k( 20) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0024272 k( 21) = ( 0.1754386 -0.0000000 -0.0000000), wk = 0.0024272 k( 22) = ( 0.1842105 -0.0000000 -0.0000000), wk = 0.0024272 k( 23) = ( 0.1929825 -0.0000000 -0.0000000), wk = 0.0024272 k( 24) = ( 0.2017544 -0.0000000 -0.0000000), wk = 0.0024272 k( 25) = ( 0.2105263 -0.0000000 -0.0000000), wk = 0.0024272 k( 26) = ( 0.2192983 -0.0000000 -0.0000000), wk = 0.0024272 k( 27) = ( 0.2280702 0.0000000 -0.0000000), wk = 0.0024272 k( 28) = ( 0.2368421 0.0000000 -0.0000000), wk = 0.0024272 k( 29) = ( 0.2456140 -0.0000000 -0.0000000), wk = 0.0024272 k( 30) = ( 0.2543860 -0.0000000 -0.0000000), wk = 0.0024272 k( 31) = ( 0.2631579 -0.0000000 -0.0000000), wk = 0.0024272 k( 32) = ( 0.2719298 -0.0000000 -0.0000000), wk = 0.0024272 k( 33) = ( 0.2807018 -0.0000000 -0.0000000), wk = 0.0024272 k( 34) = ( 0.2894737 -0.0000000 -0.0000000), wk = 0.0024272 k( 35) = ( 0.2982456 -0.0000000 -0.0000000), wk = 0.0024272 k( 36) = ( 0.3070175 -0.0000000 -0.0000000), wk = 0.0024272 k( 37) = ( 0.3157895 -0.0000000 -0.0000000), wk = 0.0024272 k( 38) = ( 0.3245614 -0.0000000 -0.0000000), wk = 0.0024272 k( 39) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0024272 k( 40) = ( 0.3421053 -0.0000000 -0.0000000), wk = 0.0024272 k( 41) = ( 0.3508772 -0.0000000 -0.0000000), wk = 0.0024272 k( 42) = ( 0.3596491 -0.0000000 -0.0000000), wk = 0.0024272 k( 43) = ( 0.3684211 -0.0000000 -0.0000000), wk = 0.0024272 k( 44) = ( 0.3771930 -0.0000000 -0.0000000), wk = 0.0024272 k( 45) = ( 0.3859649 -0.0000000 -0.0000000), wk = 0.0024272 k( 46) = ( 0.3947368 -0.0000000 -0.0000000), wk = 0.0024272 k( 47) = ( 0.4035088 -0.0000000 -0.0000000), wk = 0.0024272 k( 48) = ( 0.4122807 -0.0000000 -0.0000000), wk = 0.0024272 k( 49) = ( 0.4210526 -0.0000000 -0.0000000), wk = 0.0024272 k( 50) = ( 0.4298246 -0.0000000 -0.0000000), wk = 0.0024272 k( 51) = ( 0.4385965 -0.0000000 -0.0000000), wk = 0.0024272 k( 52) = ( 0.4473684 -0.0000000 -0.0000000), wk = 0.0024272 k( 53) = ( 0.4561404 -0.0000000 -0.0000000), wk = 0.0024272 k( 54) = ( 0.4649123 -0.0000000 -0.0000000), wk = 0.0024272 k( 55) = ( 0.4736842 -0.0000000 -0.0000000), wk = 0.0024272 k( 56) = ( 0.4824561 -0.0000000 -0.0000000), wk = 0.0024272 k( 57) = ( 0.4912281 -0.0000000 -0.0000000), wk = 0.0024272 k( 58) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024272 k( 59) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024272 k( 60) = ( 0.4949495 0.0101010 -0.0000000), wk = 0.0024272 k( 61) = ( 0.4898990 0.0202020 -0.0000000), wk = 0.0024272 k( 62) = ( 0.4848485 0.0303030 -0.0000000), wk = 0.0024272 k( 63) = ( 0.4797980 0.0404040 -0.0000000), wk = 0.0024272 k( 64) = ( 0.4747475 0.0505050 -0.0000000), wk = 0.0024272 k( 65) = ( 0.4696970 0.0606061 -0.0000000), wk = 0.0024272 k( 66) = ( 0.4646465 0.0707071 -0.0000000), wk = 0.0024272 k( 67) = ( 0.4595960 0.0808081 -0.0000000), wk = 0.0024272 k( 68) = ( 0.4545455 0.0909091 -0.0000000), wk = 0.0024272 k( 69) = ( 0.4494950 0.1010101 -0.0000000), wk = 0.0024272 k( 70) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0024272 k( 71) = ( 0.4393939 0.1212121 -0.0000000), wk = 0.0024272 k( 72) = ( 0.4343434 0.1313131 0.0000000), wk = 0.0024272 k( 73) = ( 0.4292929 0.1414141 0.0000000), wk = 0.0024272 k( 74) = ( 0.4242424 0.1515151 -0.0000000), wk = 0.0024272 k( 75) = ( 0.4191919 0.1616162 0.0000000), wk = 0.0024272 k( 76) = ( 0.4141414 0.1717172 -0.0000000), wk = 0.0024272 k( 77) = ( 0.4090909 0.1818182 -0.0000000), wk = 0.0024272 k( 78) = ( 0.4040404 0.1919192 -0.0000000), wk = 0.0024272 k( 79) = ( 0.3989899 0.2020202 -0.0000000), wk = 0.0024272 k( 80) = ( 0.3939394 0.2121212 -0.0000000), wk = 0.0024272 k( 81) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0024272 k( 82) = ( 0.3838384 0.2323232 -0.0000000), wk = 0.0024272 k( 83) = ( 0.3787879 0.2424242 -0.0000000), wk = 0.0024272 k( 84) = ( 0.3737374 0.2525252 0.0000000), wk = 0.0024272 k( 85) = ( 0.3686869 0.2626263 -0.0000000), wk = 0.0024272 k( 86) = ( 0.3636364 0.2727273 0.0000000), wk = 0.0024272 k( 87) = ( 0.3585859 0.2828283 -0.0000000), wk = 0.0024272 k( 88) = ( 0.3535354 0.2929293 -0.0000000), wk = 0.0024272 k( 89) = ( 0.3484849 0.3030303 0.0000000), wk = 0.0024272 k( 90) = ( 0.3434343 0.3131313 -0.0000000), wk = 0.0024272 k( 91) = ( 0.3383838 0.3232323 0.0000000), wk = 0.0024272 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024272 k( 93) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024272 k( 94) = ( 0.3282051 0.3282051 -0.0000000), wk = 0.0024272 k( 95) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0024272 k( 96) = ( 0.3179487 0.3179487 0.0000000), wk = 0.0024272 k( 97) = ( 0.3128205 0.3128205 -0.0000000), wk = 0.0024272 k( 98) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0024272 k( 99) = ( 0.3025641 0.3025641 -0.0000000), wk = 0.0024272 k( 100) = ( 0.2974359 0.2974359 -0.0000000), wk = 0.0024272 k( 101) = ( 0.2923077 0.2923077 -0.0000000), wk = 0.0024272 k( 102) = ( 0.2871795 0.2871795 -0.0000000), wk = 0.0024272 k( 103) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0024272 k( 104) = ( 0.2769231 0.2769231 -0.0000000), wk = 0.0024272 k( 105) = ( 0.2717949 0.2717949 -0.0000000), wk = 0.0024272 k( 106) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0024272 k( 107) = ( 0.2615385 0.2615385 -0.0000000), wk = 0.0024272 k( 108) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0024272 k( 109) = ( 0.2512820 0.2512820 -0.0000000), wk = 0.0024272 k( 110) = ( 0.2461539 0.2461538 -0.0000000), wk = 0.0024272 k( 111) = ( 0.2410256 0.2410256 -0.0000000), wk = 0.0024272 k( 112) = ( 0.2358974 0.2358974 0.0000000), wk = 0.0024272 k( 113) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0024272 k( 114) = ( 0.2256410 0.2256410 0.0000000), wk = 0.0024272 k( 115) = ( 0.2205128 0.2205128 -0.0000000), wk = 0.0024272 k( 116) = ( 0.2153846 0.2153846 -0.0000000), wk = 0.0024272 k( 117) = ( 0.2102564 0.2102564 0.0000000), wk = 0.0024272 k( 118) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0024272 k( 119) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0024272 k( 120) = ( 0.1948718 0.1948718 -0.0000000), wk = 0.0024272 k( 121) = ( 0.1897436 0.1897436 0.0000000), wk = 0.0024272 k( 122) = ( 0.1846154 0.1846154 0.0000000), wk = 0.0024272 k( 123) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0024272 k( 124) = ( 0.1743590 0.1743590 -0.0000000), wk = 0.0024272 k( 125) = ( 0.1692308 0.1692308 0.0000000), wk = 0.0024272 k( 126) = ( 0.1641026 0.1641026 0.0000000), wk = 0.0024272 k( 127) = ( 0.1589744 0.1589744 0.0000000), wk = 0.0024272 k( 128) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0024272 k( 129) = ( 0.1487179 0.1487179 -0.0000000), wk = 0.0024272 k( 130) = ( 0.1435897 0.1435897 -0.0000000), wk = 0.0024272 k( 131) = ( 0.1384615 0.1384615 -0.0000000), wk = 0.0024272 k( 132) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0024272 k( 133) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0024272 k( 134) = ( 0.1230769 0.1230769 0.0000000), wk = 0.0024272 k( 135) = ( 0.1179487 0.1179487 0.0000000), wk = 0.0024272 k( 136) = ( 0.1128205 0.1128205 0.0000000), wk = 0.0024272 k( 137) = ( 0.1076923 0.1076923 -0.0000000), wk = 0.0024272 k( 138) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0024272 k( 139) = ( 0.0974359 0.0974359 -0.0000000), wk = 0.0024272 k( 140) = ( 0.0923077 0.0923077 0.0000000), wk = 0.0024272 k( 141) = ( 0.0871795 0.0871795 -0.0000000), wk = 0.0024272 k( 142) = ( 0.0820513 0.0820513 0.0000000), wk = 0.0024272 k( 143) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0024272 k( 144) = ( 0.0717949 0.0717949 -0.0000000), wk = 0.0024272 k( 145) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0024272 k( 146) = ( 0.0615385 0.0615385 0.0000000), wk = 0.0024272 k( 147) = ( 0.0564103 0.0564103 -0.0000000), wk = 0.0024272 k( 148) = ( 0.0512821 0.0512821 -0.0000000), wk = 0.0024272 k( 149) = ( 0.0461539 0.0461539 -0.0000000), wk = 0.0024272 k( 150) = ( 0.0410256 0.0410256 0.0000000), wk = 0.0024272 k( 151) = ( 0.0358974 0.0358974 -0.0000000), wk = 0.0024272 k( 152) = ( 0.0307692 0.0307692 0.0000000), wk = 0.0024272 k( 153) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0024272 k( 154) = ( 0.0205128 0.0205128 0.0000000), wk = 0.0024272 k( 155) = ( 0.0153846 0.0153846 0.0000000), wk = 0.0024272 k( 156) = ( 0.0102564 0.0102564 0.0000000), wk = 0.0024272 k( 157) = ( 0.0051282 0.0051282 -0.0000000), wk = 0.0024272 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024272 k( 160) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024272 k( 161) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024272 k( 162) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024272 k( 163) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024272 k( 164) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024272 k( 165) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024272 k( 166) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024272 k( 167) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024272 k( 168) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024272 k( 169) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024272 k( 170) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0024272 k( 171) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024272 k( 172) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024272 k( 173) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024272 k( 174) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024272 k( 175) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024272 k( 176) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0024272 k( 177) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024272 k( 178) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024272 k( 179) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0024272 k( 180) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024272 k( 181) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024272 k( 182) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024272 k( 183) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024272 k( 184) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024272 k( 185) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024272 k( 186) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024272 k( 187) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024272 k( 188) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024272 k( 189) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024272 k( 190) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 191) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 192) = ( 0.0087719 -0.0000000 0.5000000), wk = 0.0024272 k( 193) = ( 0.0175439 -0.0000000 0.5000000), wk = 0.0024272 k( 194) = ( 0.0263158 -0.0000000 0.5000000), wk = 0.0024272 k( 195) = ( 0.0350877 -0.0000000 0.5000000), wk = 0.0024272 k( 196) = ( 0.0438597 -0.0000000 0.5000000), wk = 0.0024272 k( 197) = ( 0.0526316 -0.0000000 0.5000000), wk = 0.0024272 k( 198) = ( 0.0614035 -0.0000000 0.5000000), wk = 0.0024272 k( 199) = ( 0.0701754 -0.0000000 0.5000000), wk = 0.0024272 k( 200) = ( 0.0789474 -0.0000000 0.5000000), wk = 0.0024272 k( 201) = ( 0.0877193 -0.0000000 0.5000000), wk = 0.0024272 k( 202) = ( 0.0964912 -0.0000000 0.5000000), wk = 0.0024272 k( 203) = ( 0.1052632 -0.0000000 0.5000000), wk = 0.0024272 k( 204) = ( 0.1140351 0.0000000 0.5000000), wk = 0.0024272 k( 205) = ( 0.1228070 -0.0000000 0.5000000), wk = 0.0024272 k( 206) = ( 0.1315790 -0.0000000 0.5000000), wk = 0.0024272 k( 207) = ( 0.1403509 -0.0000000 0.5000000), wk = 0.0024272 k( 208) = ( 0.1491228 -0.0000000 0.5000000), wk = 0.0024272 k( 209) = ( 0.1578947 -0.0000000 0.5000000), wk = 0.0024272 k( 210) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0024272 k( 211) = ( 0.1754386 -0.0000000 0.5000000), wk = 0.0024272 k( 212) = ( 0.1842105 -0.0000000 0.5000000), wk = 0.0024272 k( 213) = ( 0.1929825 -0.0000000 0.5000000), wk = 0.0024272 k( 214) = ( 0.2017544 -0.0000000 0.5000000), wk = 0.0024272 k( 215) = ( 0.2105263 -0.0000000 0.5000000), wk = 0.0024272 k( 216) = ( 0.2192983 -0.0000000 0.5000000), wk = 0.0024272 k( 217) = ( 0.2280702 0.0000000 0.5000000), wk = 0.0024272 k( 218) = ( 0.2368421 0.0000000 0.5000000), wk = 0.0024272 k( 219) = ( 0.2456140 -0.0000000 0.5000000), wk = 0.0024272 k( 220) = ( 0.2543860 -0.0000000 0.5000000), wk = 0.0024272 k( 221) = ( 0.2631579 -0.0000000 0.5000000), wk = 0.0024272 k( 222) = ( 0.2719298 -0.0000000 0.5000000), wk = 0.0024272 k( 223) = ( 0.2807018 -0.0000000 0.5000000), wk = 0.0024272 k( 224) = ( 0.2894737 -0.0000000 0.5000000), wk = 0.0024272 k( 225) = ( 0.2982456 -0.0000000 0.5000000), wk = 0.0024272 k( 226) = ( 0.3070175 -0.0000000 0.5000000), wk = 0.0024272 k( 227) = ( 0.3157895 -0.0000000 0.5000000), wk = 0.0024272 k( 228) = ( 0.3245614 -0.0000000 0.5000000), wk = 0.0024272 k( 229) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0024272 k( 230) = ( 0.3421053 -0.0000000 0.5000000), wk = 0.0024272 k( 231) = ( 0.3508772 -0.0000000 0.5000000), wk = 0.0024272 k( 232) = ( 0.3596491 -0.0000000 0.5000000), wk = 0.0024272 k( 233) = ( 0.3684211 -0.0000000 0.5000000), wk = 0.0024272 k( 234) = ( 0.3771930 -0.0000000 0.5000000), wk = 0.0024272 k( 235) = ( 0.3859649 -0.0000000 0.5000000), wk = 0.0024272 k( 236) = ( 0.3947368 -0.0000000 0.5000000), wk = 0.0024272 k( 237) = ( 0.4035088 -0.0000000 0.5000000), wk = 0.0024272 k( 238) = ( 0.4122807 -0.0000000 0.5000000), wk = 0.0024272 k( 239) = ( 0.4210526 -0.0000000 0.5000000), wk = 0.0024272 k( 240) = ( 0.4298246 -0.0000000 0.5000000), wk = 0.0024272 k( 241) = ( 0.4385965 -0.0000000 0.5000000), wk = 0.0024272 k( 242) = ( 0.4473684 -0.0000000 0.5000000), wk = 0.0024272 k( 243) = ( 0.4561404 -0.0000000 0.5000000), wk = 0.0024272 k( 244) = ( 0.4649123 -0.0000000 0.5000000), wk = 0.0024272 k( 245) = ( 0.4736842 -0.0000000 0.5000000), wk = 0.0024272 k( 246) = ( 0.4824561 -0.0000000 0.5000000), wk = 0.0024272 k( 247) = ( 0.4912281 -0.0000000 0.5000000), wk = 0.0024272 k( 248) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024272 k( 249) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024272 k( 250) = ( 0.4949495 0.0101010 0.5000000), wk = 0.0024272 k( 251) = ( 0.4898990 0.0202020 0.5000000), wk = 0.0024272 k( 252) = ( 0.4848485 0.0303030 0.5000000), wk = 0.0024272 k( 253) = ( 0.4797980 0.0404040 0.5000000), wk = 0.0024272 k( 254) = ( 0.4747475 0.0505050 0.5000000), wk = 0.0024272 k( 255) = ( 0.4696970 0.0606061 0.5000000), wk = 0.0024272 k( 256) = ( 0.4646465 0.0707071 0.5000000), wk = 0.0024272 k( 257) = ( 0.4595960 0.0808081 0.5000000), wk = 0.0024272 k( 258) = ( 0.4545455 0.0909091 0.5000000), wk = 0.0024272 k( 259) = ( 0.4494950 0.1010101 0.5000000), wk = 0.0024272 k( 260) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0024272 k( 261) = ( 0.4393939 0.1212121 0.5000000), wk = 0.0024272 k( 262) = ( 0.4343434 0.1313131 0.5000000), wk = 0.0024272 k( 263) = ( 0.4292929 0.1414141 0.5000000), wk = 0.0024272 k( 264) = ( 0.4242424 0.1515151 0.5000000), wk = 0.0024272 k( 265) = ( 0.4191919 0.1616162 0.5000000), wk = 0.0024272 k( 266) = ( 0.4141414 0.1717172 0.5000000), wk = 0.0024272 k( 267) = ( 0.4090909 0.1818182 0.5000000), wk = 0.0024272 k( 268) = ( 0.4040404 0.1919192 0.5000000), wk = 0.0024272 k( 269) = ( 0.3989899 0.2020202 0.5000000), wk = 0.0024272 k( 270) = ( 0.3939394 0.2121212 0.5000000), wk = 0.0024272 k( 271) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0024272 k( 272) = ( 0.3838384 0.2323232 0.5000000), wk = 0.0024272 k( 273) = ( 0.3787879 0.2424242 0.5000000), wk = 0.0024272 k( 274) = ( 0.3737374 0.2525252 0.5000000), wk = 0.0024272 k( 275) = ( 0.3686869 0.2626263 0.5000000), wk = 0.0024272 k( 276) = ( 0.3636364 0.2727273 0.5000000), wk = 0.0024272 k( 277) = ( 0.3585859 0.2828283 0.5000000), wk = 0.0024272 k( 278) = ( 0.3535354 0.2929293 0.5000000), wk = 0.0024272 k( 279) = ( 0.3484849 0.3030303 0.5000000), wk = 0.0024272 k( 280) = ( 0.3434343 0.3131313 0.5000000), wk = 0.0024272 k( 281) = ( 0.3383838 0.3232323 0.5000000), wk = 0.0024272 k( 282) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024272 k( 283) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024272 k( 284) = ( 0.3282051 0.3282051 0.5000000), wk = 0.0024272 k( 285) = ( 0.3230769 0.3230769 0.5000000), wk = 0.0024272 k( 286) = ( 0.3179487 0.3179487 0.5000000), wk = 0.0024272 k( 287) = ( 0.3128205 0.3128205 0.5000000), wk = 0.0024272 k( 288) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0024272 k( 289) = ( 0.3025641 0.3025641 0.5000000), wk = 0.0024272 k( 290) = ( 0.2974359 0.2974359 0.5000000), wk = 0.0024272 k( 291) = ( 0.2923077 0.2923077 0.5000000), wk = 0.0024272 k( 292) = ( 0.2871795 0.2871795 0.5000000), wk = 0.0024272 k( 293) = ( 0.2820513 0.2820513 0.5000000), wk = 0.0024272 k( 294) = ( 0.2769231 0.2769231 0.5000000), wk = 0.0024272 k( 295) = ( 0.2717949 0.2717949 0.5000000), wk = 0.0024272 k( 296) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0024272 k( 297) = ( 0.2615385 0.2615385 0.5000000), wk = 0.0024272 k( 298) = ( 0.2564103 0.2564103 0.5000000), wk = 0.0024272 k( 299) = ( 0.2512820 0.2512820 0.5000000), wk = 0.0024272 k( 300) = ( 0.2461539 0.2461538 0.5000000), wk = 0.0024272 k( 301) = ( 0.2410256 0.2410256 0.5000000), wk = 0.0024272 k( 302) = ( 0.2358974 0.2358974 0.5000000), wk = 0.0024272 k( 303) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0024272 k( 304) = ( 0.2256410 0.2256410 0.5000000), wk = 0.0024272 k( 305) = ( 0.2205128 0.2205128 0.5000000), wk = 0.0024272 k( 306) = ( 0.2153846 0.2153846 0.5000000), wk = 0.0024272 k( 307) = ( 0.2102564 0.2102564 0.5000000), wk = 0.0024272 k( 308) = ( 0.2051282 0.2051282 0.5000000), wk = 0.0024272 k( 309) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0024272 k( 310) = ( 0.1948718 0.1948718 0.5000000), wk = 0.0024272 k( 311) = ( 0.1897436 0.1897436 0.5000000), wk = 0.0024272 k( 312) = ( 0.1846154 0.1846154 0.5000000), wk = 0.0024272 k( 313) = ( 0.1794872 0.1794872 0.5000000), wk = 0.0024272 k( 314) = ( 0.1743590 0.1743590 0.5000000), wk = 0.0024272 k( 315) = ( 0.1692308 0.1692308 0.5000000), wk = 0.0024272 k( 316) = ( 0.1641026 0.1641026 0.5000000), wk = 0.0024272 k( 317) = ( 0.1589744 0.1589744 0.5000000), wk = 0.0024272 k( 318) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0024272 k( 319) = ( 0.1487179 0.1487179 0.5000000), wk = 0.0024272 k( 320) = ( 0.1435897 0.1435897 0.5000000), wk = 0.0024272 k( 321) = ( 0.1384615 0.1384615 0.5000000), wk = 0.0024272 k( 322) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0024272 k( 323) = ( 0.1282051 0.1282051 0.5000000), wk = 0.0024272 k( 324) = ( 0.1230769 0.1230769 0.5000000), wk = 0.0024272 k( 325) = ( 0.1179487 0.1179487 0.5000000), wk = 0.0024272 k( 326) = ( 0.1128205 0.1128205 0.5000000), wk = 0.0024272 k( 327) = ( 0.1076923 0.1076923 0.5000000), wk = 0.0024272 k( 328) = ( 0.1025641 0.1025641 0.5000000), wk = 0.0024272 k( 329) = ( 0.0974359 0.0974359 0.5000000), wk = 0.0024272 k( 330) = ( 0.0923077 0.0923077 0.5000000), wk = 0.0024272 k( 331) = ( 0.0871795 0.0871795 0.5000000), wk = 0.0024272 k( 332) = ( 0.0820513 0.0820513 0.5000000), wk = 0.0024272 k( 333) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0024272 k( 334) = ( 0.0717949 0.0717949 0.5000000), wk = 0.0024272 k( 335) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0024272 k( 336) = ( 0.0615385 0.0615385 0.5000000), wk = 0.0024272 k( 337) = ( 0.0564103 0.0564103 0.5000000), wk = 0.0024272 k( 338) = ( 0.0512821 0.0512821 0.5000000), wk = 0.0024272 k( 339) = ( 0.0461539 0.0461539 0.5000000), wk = 0.0024272 k( 340) = ( 0.0410256 0.0410256 0.5000000), wk = 0.0024272 k( 341) = ( 0.0358974 0.0358974 0.5000000), wk = 0.0024272 k( 342) = ( 0.0307692 0.0307692 0.5000000), wk = 0.0024272 k( 343) = ( 0.0256410 0.0256410 0.5000000), wk = 0.0024272 k( 344) = ( 0.0205128 0.0205128 0.5000000), wk = 0.0024272 k( 345) = ( 0.0153846 0.0153846 0.5000000), wk = 0.0024272 k( 346) = ( 0.0102564 0.0102564 0.5000000), wk = 0.0024272 k( 347) = ( 0.0051282 0.0051282 0.5000000), wk = 0.0024272 k( 348) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024272 k( 349) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024272 k( 350) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0024272 k( 351) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0024272 k( 352) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0024272 k( 353) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0024272 k( 354) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0024272 k( 355) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0024272 k( 356) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0024272 k( 357) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0024272 k( 358) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0024272 k( 359) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0024272 k( 360) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0024272 k( 361) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0024272 k( 362) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0024272 k( 363) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0024272 k( 364) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0024272 k( 365) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0024272 k( 366) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0024272 k( 367) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0024272 k( 368) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0024272 k( 369) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0024272 k( 370) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0024272 k( 371) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0024272 k( 372) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0024272 k( 373) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0024272 k( 374) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0024272 k( 375) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0024272 k( 376) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0024272 k( 377) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0024272 k( 378) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0024272 k( 379) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0024272 k( 380) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0024272 k( 381) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024272 k( 382) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0024272 k( 383) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0024272 k( 384) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0024272 k( 385) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0024272 k( 386) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0024272 k( 387) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0024272 k( 388) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0024272 k( 389) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0024272 k( 390) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0024272 k( 391) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0024272 k( 392) = ( 0.3333333 0.3333333 0.1774193), wk = 0.0024272 k( 393) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0024272 k( 394) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0024272 k( 395) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0024272 k( 396) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0024272 k( 397) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0024272 k( 398) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0024272 k( 399) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0024272 k( 400) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0024272 k( 401) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0024272 k( 402) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0024272 k( 403) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0024272 k( 404) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0024272 k( 405) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0024272 k( 406) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0024272 k( 407) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0024272 k( 408) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0024272 k( 409) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0024272 k( 410) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0024272 k( 411) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0024272 k( 412) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024272 Dense grid: 17753 G-vectors FFT dimensions: ( 30, 30, 48) Smooth grid: 13357 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 102, 10) NL pseudopotentials 0.00 Mb ( 51, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 498) G-vector shells 0.00 Mb ( 239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 102, 40) Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 4, 2, 10) The potential is recalculated from file : ./H2.save/charge-density.dat Starting wfc are 4 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.5 secs Computing kpt #: 2 total cpu time spent up to now is 0.5 secs Computing kpt #: 3 total cpu time spent up to now is 0.6 secs Computing kpt #: 4 total cpu time spent up to now is 0.6 secs Computing kpt #: 5 total cpu time spent up to now is 0.6 secs Computing kpt #: 6 total cpu time spent up to now is 0.7 secs Computing kpt #: 7 total cpu time spent up to now is 0.7 secs Computing kpt #: 8 total cpu time spent up to now is 0.7 secs Computing kpt #: 9 total cpu time spent up to now is 0.8 secs Computing kpt #: 10 total cpu time spent up to now is 0.8 secs Computing kpt #: 11 total cpu time spent up to now is 0.8 secs Computing kpt #: 12 total cpu time spent up to now is 0.9 secs Computing kpt #: 13 total cpu time spent up to now is 0.9 secs Computing kpt #: 14 total cpu time spent up to now is 0.9 secs Computing kpt #: 15 total cpu time spent up to now is 1.0 secs Computing kpt #: 16 total cpu time spent up to now is 1.0 secs Computing kpt #: 17 total cpu time spent up to now is 1.0 secs Computing kpt #: 18 total cpu time spent up to now is 1.0 secs Computing kpt #: 19 total cpu time spent up to now is 1.1 secs Computing kpt #: 20 total cpu time spent up to now is 1.1 secs Computing kpt #: 21 total cpu time spent up to now is 1.1 secs Computing kpt #: 22 total cpu time spent up to now is 1.2 secs Computing kpt #: 23 total cpu time spent up to now is 1.2 secs Computing kpt #: 24 total cpu time spent up to now is 1.2 secs Computing kpt #: 25 total cpu time spent up to now is 1.3 secs Computing kpt #: 26 total cpu time spent up to now is 1.3 secs Computing kpt #: 27 total cpu time spent up to now is 1.3 secs Computing kpt #: 28 total cpu time spent up to now is 1.4 secs Computing kpt #: 29 total cpu time spent up to now is 1.4 secs Computing kpt #: 30 total cpu time spent up to now is 1.4 secs Computing kpt #: 31 total cpu time spent up to now is 1.5 secs Computing kpt #: 32 total cpu time spent up to now is 1.5 secs Computing kpt #: 33 total cpu time spent up to now is 1.5 secs Computing kpt #: 34 total cpu time spent up to now is 1.6 secs Computing kpt #: 35 total cpu time spent up to now is 1.6 secs Computing kpt #: 36 total cpu time spent up to now is 1.6 secs Computing kpt #: 37 total cpu time spent up to now is 1.7 secs Computing kpt #: 38 total cpu time spent up to now is 1.7 secs Computing kpt #: 39 total cpu time spent up to now is 1.7 secs Computing kpt #: 40 total cpu time spent up to now is 1.8 secs Computing kpt #: 41 total cpu time spent up to now is 1.8 secs Computing kpt #: 42 total cpu time spent up to now is 1.8 secs Computing kpt #: 43 total cpu time spent up to now is 1.9 secs Computing kpt #: 44 total cpu time spent up to now is 1.9 secs Computing kpt #: 45 total cpu time spent up to now is 2.0 secs Computing kpt #: 46 total cpu time spent up to now is 2.0 secs Computing kpt #: 47 total cpu time spent up to now is 2.0 secs Computing kpt #: 48 total cpu time spent up to now is 2.1 secs Computing kpt #: 49 total cpu time spent up to now is 2.1 secs Computing kpt #: 50 total cpu time spent up to now is 2.1 secs Computing kpt #: 51 total cpu time spent up to now is 2.2 secs Computing kpt #: 52 total cpu time spent up to now is 4.0 secs Computing kpt #: 53 total cpu time spent up to now is 4.1 secs Computing kpt #: 54 total cpu time spent up to now is 4.1 secs Computing kpt #: 55 total cpu time spent up to now is 4.1 secs Computing kpt #: 56 total cpu time spent up to now is 4.2 secs Computing kpt #: 57 total cpu time spent up to now is 4.2 secs Computing kpt #: 58 total cpu time spent up to now is 4.3 secs Computing kpt #: 59 total cpu time spent up to now is 4.3 secs Computing kpt #: 60 total cpu time spent up to now is 4.4 secs Computing kpt #: 61 total cpu time spent up to now is 4.4 secs Computing kpt #: 62 total cpu time spent up to now is 4.5 secs Computing kpt #: 63 total cpu time spent up to now is 4.5 secs Computing kpt #: 64 total cpu time spent up to now is 4.6 secs Computing kpt #: 65 total cpu time spent up to now is 4.6 secs Computing kpt #: 66 total cpu time spent up to now is 4.7 secs Computing kpt #: 67 total cpu time spent up to now is 4.7 secs Computing kpt #: 68 total cpu time spent up to now is 4.8 secs Computing kpt #: 69 total cpu time spent up to now is 4.8 secs Computing kpt #: 70 total cpu time spent up to now is 4.9 secs Computing kpt #: 71 total cpu time spent up to now is 4.9 secs Computing kpt #: 72 total cpu time spent up to now is 5.0 secs Computing kpt #: 73 total cpu time spent up to now is 5.0 secs Computing kpt #: 74 total cpu time spent up to now is 5.1 secs Computing kpt #: 75 total cpu time spent up to now is 5.1 secs Computing kpt #: 76 total cpu time spent up to now is 5.2 secs Computing kpt #: 77 total cpu time spent up to now is 5.2 secs Computing kpt #: 78 total cpu time spent up to now is 5.3 secs Computing kpt #: 79 total cpu time spent up to now is 5.3 secs Computing kpt #: 80 total cpu time spent up to now is 5.4 secs Computing kpt #: 81 total cpu time spent up to now is 5.4 secs Computing kpt #: 82 total cpu time spent up to now is 5.4 secs Computing kpt #: 83 total cpu time spent up to now is 5.5 secs Computing kpt #: 84 total cpu time spent up to now is 5.5 secs Computing kpt #: 85 total cpu time spent up to now is 5.6 secs Computing kpt #: 86 total cpu time spent up to now is 5.6 secs Computing kpt #: 87 total cpu time spent up to now is 5.6 secs Computing kpt #: 88 total cpu time spent up to now is 5.7 secs Computing kpt #: 89 total cpu time spent up to now is 5.7 secs Computing kpt #: 90 total cpu time spent up to now is 5.7 secs Computing kpt #: 91 total cpu time spent up to now is 5.8 secs Computing kpt #: 92 total cpu time spent up to now is 5.8 secs Computing kpt #: 93 total cpu time spent up to now is 5.9 secs Computing kpt #: 94 total cpu time spent up to now is 5.9 secs Computing kpt #: 95 total cpu time spent up to now is 5.9 secs Computing kpt #: 96 total cpu time spent up to now is 6.0 secs Computing kpt #: 97 total cpu time spent up to now is 6.0 secs Computing kpt #: 98 total cpu time spent up to now is 6.0 secs Computing kpt #: 99 total cpu time spent up to now is 6.1 secs Computing kpt #: 100 total cpu time spent up to now is 6.1 secs Computing kpt #: 101 total cpu time spent up to now is 6.2 secs Computing kpt #: 102 total cpu time spent up to now is 6.2 secs Computing kpt #: 103 total cpu time spent up to now is 6.2 secs Computing kpt #: 104 total cpu time spent up to now is 6.3 secs Computing kpt #: 105 total cpu time spent up to now is 6.3 secs Computing kpt #: 106 total cpu time spent up to now is 6.4 secs Computing kpt #: 107 total cpu time spent up to now is 6.5 secs Computing kpt #: 108 total cpu time spent up to now is 6.5 secs Computing kpt #: 109 total cpu time spent up to now is 6.5 secs Computing kpt #: 110 total cpu time spent up to now is 6.6 secs Computing kpt #: 111 total cpu time spent up to now is 6.6 secs Computing kpt #: 112 total cpu time spent up to now is 6.7 secs Computing kpt #: 113 total cpu time spent up to now is 6.7 secs Computing kpt #: 114 total cpu time spent up to now is 6.8 secs Computing kpt #: 115 total cpu time spent up to now is 6.8 secs Computing kpt #: 116 total cpu time spent up to now is 6.8 secs Computing kpt #: 117 total cpu time spent up to now is 6.9 secs Computing kpt #: 118 total cpu time spent up to now is 6.9 secs Computing kpt #: 119 total cpu time spent up to now is 6.9 secs Computing kpt #: 120 total cpu time spent up to now is 7.0 secs Computing kpt #: 121 total cpu time spent up to now is 7.0 secs Computing kpt #: 122 total cpu time spent up to now is 7.0 secs Computing kpt #: 123 total cpu time spent up to now is 7.1 secs Computing kpt #: 124 total cpu time spent up to now is 7.1 secs Computing kpt #: 125 total cpu time spent up to now is 7.2 secs Computing kpt #: 126 total cpu time spent up to now is 7.2 secs Computing kpt #: 127 total cpu time spent up to now is 7.2 secs Computing kpt #: 128 total cpu time spent up to now is 7.3 secs Computing kpt #: 129 total cpu time spent up to now is 7.3 secs Computing kpt #: 130 total cpu time spent up to now is 7.3 secs Computing kpt #: 131 total cpu time spent up to now is 7.4 secs Computing kpt #: 132 total cpu time spent up to now is 7.4 secs Computing kpt #: 133 total cpu time spent up to now is 7.4 secs Computing kpt #: 134 total cpu time spent up to now is 7.5 secs Computing kpt #: 135 total cpu time spent up to now is 7.5 secs Computing kpt #: 136 total cpu time spent up to now is 7.5 secs Computing kpt #: 137 total cpu time spent up to now is 7.6 secs Computing kpt #: 138 total cpu time spent up to now is 7.6 secs Computing kpt #: 139 total cpu time spent up to now is 7.6 secs Computing kpt #: 140 total cpu time spent up to now is 7.7 secs Computing kpt #: 141 total cpu time spent up to now is 7.7 secs Computing kpt #: 142 total cpu time spent up to now is 7.7 secs Computing kpt #: 143 total cpu time spent up to now is 7.8 secs Computing kpt #: 144 total cpu time spent up to now is 7.8 secs Computing kpt #: 145 total cpu time spent up to now is 7.8 secs Computing kpt #: 146 total cpu time spent up to now is 7.8 secs Computing kpt #: 147 total cpu time spent up to now is 7.9 secs Computing kpt #: 148 total cpu time spent up to now is 7.9 secs Computing kpt #: 149 total cpu time spent up to now is 7.9 secs Computing kpt #: 150 total cpu time spent up to now is 8.0 secs Computing kpt #: 151 total cpu time spent up to now is 8.0 secs Computing kpt #: 152 total cpu time spent up to now is 8.0 secs Computing kpt #: 153 total cpu time spent up to now is 8.1 secs Computing kpt #: 154 total cpu time spent up to now is 8.1 secs Computing kpt #: 155 total cpu time spent up to now is 8.1 secs Computing kpt #: 156 total cpu time spent up to now is 8.2 secs Computing kpt #: 157 total cpu time spent up to now is 8.2 secs Computing kpt #: 158 total cpu time spent up to now is 8.2 secs Computing kpt #: 159 total cpu time spent up to now is 8.3 secs Computing kpt #: 160 total cpu time spent up to now is 8.3 secs Computing kpt #: 161 total cpu time spent up to now is 8.3 secs Computing kpt #: 162 total cpu time spent up to now is 8.4 secs Computing kpt #: 163 total cpu time spent up to now is 8.4 secs Computing kpt #: 164 total cpu time spent up to now is 8.4 secs Computing kpt #: 165 total cpu time spent up to now is 8.5 secs Computing kpt #: 166 total cpu time spent up to now is 8.5 secs Computing kpt #: 167 total cpu time spent up to now is 8.6 secs Computing kpt #: 168 total cpu time spent up to now is 8.6 secs Computing kpt #: 169 total cpu time spent up to now is 8.6 secs Computing kpt #: 170 total cpu time spent up to now is 8.7 secs Computing kpt #: 171 total cpu time spent up to now is 8.7 secs Computing kpt #: 172 total cpu time spent up to now is 8.7 secs Computing kpt #: 173 total cpu time spent up to now is 8.8 secs Computing kpt #: 174 total cpu time spent up to now is 8.8 secs Computing kpt #: 175 total cpu time spent up to now is 8.8 secs Computing kpt #: 176 total cpu time spent up to now is 8.9 secs Computing kpt #: 177 total cpu time spent up to now is 8.9 secs Computing kpt #: 178 total cpu time spent up to now is 9.0 secs Computing kpt #: 179 total cpu time spent up to now is 9.0 secs Computing kpt #: 180 total cpu time spent up to now is 9.0 secs Computing kpt #: 181 total cpu time spent up to now is 9.1 secs Computing kpt #: 182 total cpu time spent up to now is 9.1 secs Computing kpt #: 183 total cpu time spent up to now is 9.1 secs Computing kpt #: 184 total cpu time spent up to now is 9.2 secs Computing kpt #: 185 total cpu time spent up to now is 9.2 secs Computing kpt #: 186 total cpu time spent up to now is 9.3 secs Computing kpt #: 187 total cpu time spent up to now is 9.3 secs Computing kpt #: 188 total cpu time spent up to now is 9.4 secs Computing kpt #: 189 total cpu time spent up to now is 9.4 secs Computing kpt #: 190 total cpu time spent up to now is 9.5 secs Computing kpt #: 191 total cpu time spent up to now is 9.5 secs Computing kpt #: 192 total cpu time spent up to now is 9.5 secs Computing kpt #: 193 total cpu time spent up to now is 9.6 secs Computing kpt #: 194 total cpu time spent up to now is 9.6 secs Computing kpt #: 195 total cpu time spent up to now is 9.6 secs Computing kpt #: 196 total cpu time spent up to now is 9.7 secs Computing kpt #: 197 total cpu time spent up to now is 9.7 secs Computing kpt #: 198 total cpu time spent up to now is 9.7 secs Computing kpt #: 199 total cpu time spent up to now is 9.8 secs Computing kpt #: 200 total cpu time spent up to now is 9.8 secs Computing kpt #: 201 total cpu time spent up to now is 9.9 secs Computing kpt #: 202 total cpu time spent up to now is 9.9 secs Computing kpt #: 203 total cpu time spent up to now is 9.9 secs Computing kpt #: 204 total cpu time spent up to now is 10.0 secs Computing kpt #: 205 total cpu time spent up to now is 10.0 secs Computing kpt #: 206 total cpu time spent up to now is 10.0 secs Computing kpt #: 207 total cpu time spent up to now is 10.1 secs Computing kpt #: 208 total cpu time spent up to now is 10.1 secs Computing kpt #: 209 total cpu time spent up to now is 10.1 secs Computing kpt #: 210 total cpu time spent up to now is 10.2 secs Computing kpt #: 211 total cpu time spent up to now is 10.2 secs Computing kpt #: 212 total cpu time spent up to now is 10.3 secs Computing kpt #: 213 total cpu time spent up to now is 10.3 secs Computing kpt #: 214 total cpu time spent up to now is 10.3 secs Computing kpt #: 215 total cpu time spent up to now is 10.4 secs Computing kpt #: 216 total cpu time spent up to now is 10.4 secs Computing kpt #: 217 total cpu time spent up to now is 10.5 secs Computing kpt #: 218 total cpu time spent up to now is 10.5 secs Computing kpt #: 219 total cpu time spent up to now is 10.5 secs Computing kpt #: 220 total cpu time spent up to now is 10.6 secs Computing kpt #: 221 total cpu time spent up to now is 10.6 secs Computing kpt #: 222 total cpu time spent up to now is 10.6 secs Computing kpt #: 223 total cpu time spent up to now is 10.7 secs Computing kpt #: 224 total cpu time spent up to now is 10.7 secs Computing kpt #: 225 total cpu time spent up to now is 10.7 secs Computing kpt #: 226 total cpu time spent up to now is 10.8 secs Computing kpt #: 227 total cpu time spent up to now is 10.8 secs Computing kpt #: 228 total cpu time spent up to now is 10.9 secs Computing kpt #: 229 total cpu time spent up to now is 10.9 secs Computing kpt #: 230 total cpu time spent up to now is 10.9 secs Computing kpt #: 231 total cpu time spent up to now is 11.0 secs Computing kpt #: 232 total cpu time spent up to now is 11.0 secs Computing kpt #: 233 total cpu time spent up to now is 11.0 secs Computing kpt #: 234 total cpu time spent up to now is 11.1 secs Computing kpt #: 235 total cpu time spent up to now is 11.1 secs Computing kpt #: 236 total cpu time spent up to now is 11.1 secs Computing kpt #: 237 total cpu time spent up to now is 11.2 secs Computing kpt #: 238 total cpu time spent up to now is 11.2 secs Computing kpt #: 239 total cpu time spent up to now is 11.3 secs Computing kpt #: 240 total cpu time spent up to now is 11.3 secs Computing kpt #: 241 total cpu time spent up to now is 11.3 secs Computing kpt #: 242 total cpu time spent up to now is 11.4 secs Computing kpt #: 243 total cpu time spent up to now is 11.4 secs Computing kpt #: 244 total cpu time spent up to now is 11.4 secs Computing kpt #: 245 total cpu time spent up to now is 11.5 secs Computing kpt #: 246 total cpu time spent up to now is 11.5 secs Computing kpt #: 247 total cpu time spent up to now is 11.5 secs Computing kpt #: 248 total cpu time spent up to now is 11.6 secs Computing kpt #: 249 total cpu time spent up to now is 11.6 secs Computing kpt #: 250 total cpu time spent up to now is 11.7 secs Computing kpt #: 251 total cpu time spent up to now is 11.7 secs Computing kpt #: 252 total cpu time spent up to now is 11.7 secs Computing kpt #: 253 total cpu time spent up to now is 11.8 secs Computing kpt #: 254 total cpu time spent up to now is 11.8 secs Computing kpt #: 255 total cpu time spent up to now is 11.8 secs Computing kpt #: 256 total cpu time spent up to now is 11.9 secs Computing kpt #: 257 total cpu time spent up to now is 11.9 secs Computing kpt #: 258 total cpu time spent up to now is 11.9 secs Computing kpt #: 259 total cpu time spent up to now is 12.0 secs Computing kpt #: 260 total cpu time spent up to now is 12.0 secs Computing kpt #: 261 total cpu time spent up to now is 12.0 secs Computing kpt #: 262 total cpu time spent up to now is 12.1 secs Computing kpt #: 263 total cpu time spent up to now is 12.1 secs Computing kpt #: 264 total cpu time spent up to now is 12.1 secs Computing kpt #: 265 total cpu time spent up to now is 12.2 secs Computing kpt #: 266 total cpu time spent up to now is 12.2 secs Computing kpt #: 267 total cpu time spent up to now is 12.4 secs Computing kpt #: 268 total cpu time spent up to now is 12.4 secs Computing kpt #: 269 total cpu time spent up to now is 12.5 secs Computing kpt #: 270 total cpu time spent up to now is 12.5 secs Computing kpt #: 271 total cpu time spent up to now is 12.5 secs Computing kpt #: 272 total cpu time spent up to now is 12.6 secs Computing kpt #: 273 total cpu time spent up to now is 12.6 secs Computing kpt #: 274 total cpu time spent up to now is 12.6 secs Computing kpt #: 275 total cpu time spent up to now is 12.7 secs Computing kpt #: 276 total cpu time spent up to now is 12.7 secs Computing kpt #: 277 total cpu time spent up to now is 12.8 secs Computing kpt #: 278 total cpu time spent up to now is 12.8 secs Computing kpt #: 279 total cpu time spent up to now is 12.8 secs Computing kpt #: 280 total cpu time spent up to now is 12.9 secs Computing kpt #: 281 total cpu time spent up to now is 12.9 secs Computing kpt #: 282 total cpu time spent up to now is 13.0 secs Computing kpt #: 283 total cpu time spent up to now is 13.0 secs Computing kpt #: 284 total cpu time spent up to now is 13.0 secs Computing kpt #: 285 total cpu time spent up to now is 13.1 secs Computing kpt #: 286 total cpu time spent up to now is 13.1 secs Computing kpt #: 287 total cpu time spent up to now is 13.1 secs Computing kpt #: 288 total cpu time spent up to now is 13.2 secs Computing kpt #: 289 total cpu time spent up to now is 13.2 secs Computing kpt #: 290 total cpu time spent up to now is 13.3 secs Computing kpt #: 291 total cpu time spent up to now is 13.3 secs Computing kpt #: 292 total cpu time spent up to now is 13.3 secs Computing kpt #: 293 total cpu time spent up to now is 13.4 secs Computing kpt #: 294 total cpu time spent up to now is 13.4 secs Computing kpt #: 295 total cpu time spent up to now is 13.4 secs Computing kpt #: 296 total cpu time spent up to now is 13.5 secs Computing kpt #: 297 total cpu time spent up to now is 13.5 secs Computing kpt #: 298 total cpu time spent up to now is 13.5 secs Computing kpt #: 299 total cpu time spent up to now is 13.6 secs Computing kpt #: 300 total cpu time spent up to now is 13.6 secs Computing kpt #: 301 total cpu time spent up to now is 13.6 secs Computing kpt #: 302 total cpu time spent up to now is 13.7 secs Computing kpt #: 303 total cpu time spent up to now is 13.7 secs Computing kpt #: 304 total cpu time spent up to now is 13.7 secs Computing kpt #: 305 total cpu time spent up to now is 13.8 secs Computing kpt #: 306 total cpu time spent up to now is 13.8 secs Computing kpt #: 307 total cpu time spent up to now is 13.8 secs Computing kpt #: 308 total cpu time spent up to now is 13.9 secs Computing kpt #: 309 total cpu time spent up to now is 13.9 secs Computing kpt #: 310 total cpu time spent up to now is 14.0 secs Computing kpt #: 311 total cpu time spent up to now is 14.0 secs Computing kpt #: 312 total cpu time spent up to now is 14.0 secs Computing kpt #: 313 total cpu time spent up to now is 14.1 secs Computing kpt #: 314 total cpu time spent up to now is 14.1 secs Computing kpt #: 315 total cpu time spent up to now is 14.2 secs Computing kpt #: 316 total cpu time spent up to now is 14.2 secs Computing kpt #: 317 total cpu time spent up to now is 14.2 secs Computing kpt #: 318 total cpu time spent up to now is 14.3 secs Computing kpt #: 319 total cpu time spent up to now is 14.3 secs Computing kpt #: 320 total cpu time spent up to now is 14.4 secs Computing kpt #: 321 total cpu time spent up to now is 14.4 secs Computing kpt #: 322 total cpu time spent up to now is 14.5 secs Computing kpt #: 323 total cpu time spent up to now is 14.5 secs Computing kpt #: 324 total cpu time spent up to now is 14.6 secs Computing kpt #: 325 total cpu time spent up to now is 14.6 secs Computing kpt #: 326 total cpu time spent up to now is 14.7 secs Computing kpt #: 327 total cpu time spent up to now is 14.7 secs Computing kpt #: 328 total cpu time spent up to now is 14.8 secs Computing kpt #: 329 total cpu time spent up to now is 14.8 secs Computing kpt #: 330 total cpu time spent up to now is 14.8 secs Computing kpt #: 331 total cpu time spent up to now is 14.9 secs Computing kpt #: 332 total cpu time spent up to now is 14.9 secs Computing kpt #: 333 total cpu time spent up to now is 15.0 secs Computing kpt #: 334 total cpu time spent up to now is 15.0 secs Computing kpt #: 335 total cpu time spent up to now is 15.0 secs Computing kpt #: 336 total cpu time spent up to now is 15.1 secs Computing kpt #: 337 total cpu time spent up to now is 15.1 secs Computing kpt #: 338 total cpu time spent up to now is 15.2 secs Computing kpt #: 339 total cpu time spent up to now is 15.2 secs Computing kpt #: 340 total cpu time spent up to now is 15.2 secs Computing kpt #: 341 total cpu time spent up to now is 15.3 secs Computing kpt #: 342 total cpu time spent up to now is 15.3 secs Computing kpt #: 343 total cpu time spent up to now is 15.3 secs Computing kpt #: 344 total cpu time spent up to now is 15.4 secs Computing kpt #: 345 total cpu time spent up to now is 15.4 secs Computing kpt #: 346 total cpu time spent up to now is 15.4 secs Computing kpt #: 347 total cpu time spent up to now is 15.5 secs Computing kpt #: 348 total cpu time spent up to now is 15.5 secs Computing kpt #: 349 total cpu time spent up to now is 15.5 secs Computing kpt #: 350 total cpu time spent up to now is 15.6 secs Computing kpt #: 351 total cpu time spent up to now is 15.6 secs Computing kpt #: 352 total cpu time spent up to now is 15.7 secs Computing kpt #: 353 total cpu time spent up to now is 15.7 secs Computing kpt #: 354 total cpu time spent up to now is 15.8 secs Computing kpt #: 355 total cpu time spent up to now is 15.8 secs Computing kpt #: 356 total cpu time spent up to now is 15.9 secs Computing kpt #: 357 total cpu time spent up to now is 15.9 secs Computing kpt #: 358 total cpu time spent up to now is 16.0 secs Computing kpt #: 359 total cpu time spent up to now is 16.0 secs Computing kpt #: 360 total cpu time spent up to now is 16.0 secs Computing kpt #: 361 total cpu time spent up to now is 16.1 secs Computing kpt #: 362 total cpu time spent up to now is 16.1 secs Computing kpt #: 363 total cpu time spent up to now is 16.2 secs Computing kpt #: 364 total cpu time spent up to now is 16.2 secs Computing kpt #: 365 total cpu time spent up to now is 16.2 secs Computing kpt #: 366 total cpu time spent up to now is 16.3 secs Computing kpt #: 367 total cpu time spent up to now is 16.3 secs Computing kpt #: 368 total cpu time spent up to now is 16.4 secs Computing kpt #: 369 total cpu time spent up to now is 16.4 secs Computing kpt #: 370 total cpu time spent up to now is 16.4 secs Computing kpt #: 371 total cpu time spent up to now is 16.5 secs Computing kpt #: 372 total cpu time spent up to now is 16.5 secs Computing kpt #: 373 total cpu time spent up to now is 16.6 secs Computing kpt #: 374 total cpu time spent up to now is 16.6 secs Computing kpt #: 375 total cpu time spent up to now is 16.6 secs Computing kpt #: 376 total cpu time spent up to now is 16.7 secs Computing kpt #: 377 total cpu time spent up to now is 16.7 secs Computing kpt #: 378 total cpu time spent up to now is 16.8 secs Computing kpt #: 379 total cpu time spent up to now is 16.8 secs Computing kpt #: 380 total cpu time spent up to now is 16.9 secs Computing kpt #: 381 total cpu time spent up to now is 16.9 secs Computing kpt #: 382 total cpu time spent up to now is 16.9 secs Computing kpt #: 383 total cpu time spent up to now is 17.0 secs Computing kpt #: 384 total cpu time spent up to now is 17.0 secs Computing kpt #: 385 total cpu time spent up to now is 17.0 secs Computing kpt #: 386 total cpu time spent up to now is 17.1 secs Computing kpt #: 387 total cpu time spent up to now is 17.1 secs Computing kpt #: 388 total cpu time spent up to now is 17.1 secs Computing kpt #: 389 total cpu time spent up to now is 17.2 secs Computing kpt #: 390 total cpu time spent up to now is 17.2 secs Computing kpt #: 391 total cpu time spent up to now is 17.3 secs Computing kpt #: 392 total cpu time spent up to now is 17.3 secs Computing kpt #: 393 total cpu time spent up to now is 17.3 secs Computing kpt #: 394 total cpu time spent up to now is 17.4 secs Computing kpt #: 395 total cpu time spent up to now is 17.4 secs Computing kpt #: 396 total cpu time spent up to now is 17.4 secs Computing kpt #: 397 total cpu time spent up to now is 17.5 secs Computing kpt #: 398 total cpu time spent up to now is 17.5 secs Computing kpt #: 399 total cpu time spent up to now is 17.5 secs Computing kpt #: 400 total cpu time spent up to now is 17.6 secs Computing kpt #: 401 total cpu time spent up to now is 17.6 secs Computing kpt #: 402 total cpu time spent up to now is 17.6 secs Computing kpt #: 403 total cpu time spent up to now is 17.7 secs Computing kpt #: 404 total cpu time spent up to now is 17.7 secs Computing kpt #: 405 total cpu time spent up to now is 17.8 secs Computing kpt #: 406 total cpu time spent up to now is 17.8 secs Computing kpt #: 407 total cpu time spent up to now is 17.8 secs Computing kpt #: 408 total cpu time spent up to now is 17.9 secs Computing kpt #: 409 total cpu time spent up to now is 17.9 secs Computing kpt #: 410 total cpu time spent up to now is 18.0 secs Computing kpt #: 411 total cpu time spent up to now is 18.0 secs Computing kpt #: 412 total cpu time spent up to now is 18.0 secs ethr = 5.00E-07, avg # of iterations = 11.7 total cpu time spent up to now is 18.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -7.6636 -7.6636 -5.2888 -5.2888 1.6468 1.6468 6.7643 6.7643 9.4287 9.4287 k = 0.0088 0.0051-0.0000 ( 1703 PWs) bands (ev): -7.6625 -7.6625 -5.2882 -5.2882 1.6483 1.6483 6.7614 6.7614 9.4203 9.4203 k = 0.0175 0.0101-0.0000 ( 1715 PWs) bands (ev): -7.6592 -7.6592 -5.2862 -5.2862 1.6527 1.6527 6.7526 6.7526 9.3953 9.3953 k = 0.0263 0.0152-0.0000 ( 1711 PWs) bands (ev): -7.6537 -7.6537 -5.2828 -5.2828 1.6600 1.6600 6.7381 6.7381 9.3542 9.3542 k = 0.0351 0.0203-0.0000 ( 1709 PWs) bands (ev): -7.6461 -7.6461 -5.2781 -5.2781 1.6703 1.6703 6.7178 6.7178 9.2977 9.2977 k = 0.0439 0.0253-0.0000 ( 1705 PWs) bands (ev): -7.6362 -7.6362 -5.2720 -5.2720 1.6835 1.6835 6.6918 6.6918 9.2268 9.2268 k = 0.0526 0.0304-0.0000 ( 1705 PWs) bands (ev): -7.6242 -7.6242 -5.2646 -5.2646 1.6997 1.6997 6.6601 6.6601 9.1427 9.1427 k = 0.0614 0.0355-0.0000 ( 1701 PWs) bands (ev): -7.6100 -7.6100 -5.2559 -5.2559 1.7188 1.7188 6.6228 6.6228 9.0466 9.0466 k = 0.0702 0.0405-0.0000 ( 1703 PWs) bands (ev): -7.5936 -7.5936 -5.2459 -5.2459 1.7409 1.7409 6.5799 6.5799 8.9398 8.9398 k = 0.0789 0.0456-0.0000 ( 1707 PWs) bands (ev): -7.5752 -7.5752 -5.2347 -5.2347 1.7658 1.7658 6.5315 6.5315 8.8237 8.8237 k = 0.0877 0.0506-0.0000 ( 1707 PWs) bands (ev): -7.5546 -7.5546 -5.2223 -5.2223 1.7938 1.7938 6.4777 6.4777 8.6996 8.6996 k = 0.0965 0.0557-0.0000 ( 1703 PWs) bands (ev): -7.5318 -7.5318 -5.2086 -5.2086 1.8246 1.8246 6.4186 6.4186 8.5688 8.5688 k = 0.1053 0.0608-0.0000 ( 1703 PWs) bands (ev): -7.5070 -7.5070 -5.1939 -5.1939 1.8584 1.8584 6.3542 6.3542 8.4324 8.4324 k = 0.1140 0.0658-0.0000 ( 1703 PWs) bands (ev): -7.4801 -7.4801 -5.1780 -5.1780 1.8951 1.8951 6.2845 6.2845 8.2917 8.2917 k = 0.1228 0.0709-0.0000 ( 1699 PWs) bands (ev): -7.4511 -7.4511 -5.1610 -5.1610 1.9348 1.9348 6.2097 6.2097 8.1477 8.1477 k = 0.1316 0.0760-0.0000 ( 1693 PWs) bands (ev): -7.4201 -7.4201 -5.1430 -5.1430 1.9774 1.9774 6.1297 6.1297 8.0015 8.0015 k = 0.1404 0.0810-0.0000 ( 1693 PWs) bands (ev): -7.3871 -7.3871 -5.1241 -5.1241 2.0229 2.0229 6.0447 6.0447 7.8539 7.8539 k = 0.1491 0.0861-0.0000 ( 1693 PWs) bands (ev): -7.3521 -7.3521 -5.1043 -5.1043 2.0714 2.0714 5.9546 5.9546 7.7060 7.7060 k = 0.1579 0.0912-0.0000 ( 1693 PWs) bands (ev): -7.3152 -7.3152 -5.0836 -5.0836 2.1228 2.1228 5.8595 5.8595 7.5584 7.5584 k = 0.1667 0.0962-0.0000 ( 1689 PWs) bands (ev): -7.2764 -7.2764 -5.0622 -5.0622 2.1771 2.1771 5.7596 5.7596 7.4120 7.4120 k = 0.1754 0.1013-0.0000 ( 1689 PWs) bands (ev): -7.2357 -7.2357 -5.0401 -5.0401 2.2343 2.2343 5.6549 5.6549 7.2673 7.2673 k = 0.1842 0.1064-0.0000 ( 1685 PWs) bands (ev): -7.1931 -7.1931 -5.0174 -5.0174 2.2945 2.2945 5.5456 5.5456 7.1250 7.1250 k = 0.1930 0.1114-0.0000 ( 1685 PWs) bands (ev): -7.1488 -7.1488 -4.9942 -4.9942 2.3576 2.3576 5.4320 5.4320 6.9855 6.9855 k = 0.2018 0.1165-0.0000 ( 1683 PWs) bands (ev): -7.1027 -7.1027 -4.9705 -4.9705 2.4236 2.4236 5.3142 5.3142 6.8491 6.8491 k = 0.2105 0.1215-0.0000 ( 1683 PWs) bands (ev): -7.0550 -7.0550 -4.9465 -4.9465 2.4925 2.4925 5.1928 5.1928 6.7162 6.7162 k = 0.2193 0.1266-0.0000 ( 1683 PWs) bands (ev): -7.0056 -7.0056 -4.9222 -4.9222 2.5644 2.5644 5.0680 5.0680 6.5869 6.5869 k = 0.2281 0.1317-0.0000 ( 1679 PWs) bands (ev): -6.9546 -6.9546 -4.8978 -4.8978 2.6391 2.6391 4.9404 4.9404 6.4612 6.4612 k = 0.2368 0.1367-0.0000 ( 1677 PWs) bands (ev): -6.9021 -6.9021 -4.8734 -4.8734 2.7168 2.7168 4.8104 4.8104 6.3393 6.3393 k = 0.2456 0.1418-0.0000 ( 1677 PWs) bands (ev): -6.8482 -6.8482 -4.8492 -4.8492 2.7973 2.7973 4.6786 4.6786 6.2210 6.2210 k = 0.2544 0.1469-0.0000 ( 1677 PWs) bands (ev): -6.7929 -6.7929 -4.8251 -4.8251 2.8808 2.8808 4.5457 4.5457 6.1064 6.1064 k = 0.2632 0.1519-0.0000 ( 1677 PWs) bands (ev): -6.7363 -6.7363 -4.8015 -4.8015 2.9671 2.9671 4.4121 4.4121 5.9952 5.9952 k = 0.2719 0.1570-0.0000 ( 1673 PWs) bands (ev): -6.6784 -6.6784 -4.7783 -4.7783 3.0564 3.0564 4.2785 4.2785 5.8875 5.8875 k = 0.2807 0.1621-0.0000 ( 1675 PWs) bands (ev): -6.6195 -6.6195 -4.7558 -4.7558 3.1485 3.1485 4.1453 4.1453 5.7832 5.7832 k = 0.2895 0.1671-0.0000 ( 1679 PWs) bands (ev): -6.5596 -6.5596 -4.7341 -4.7341 3.2434 3.2434 4.0132 4.0132 5.6821 5.6821 k = 0.2982 0.1722-0.0000 ( 1681 PWs) bands (ev): -6.4988 -6.4988 -4.7134 -4.7134 3.3413 3.3413 3.8827 3.8827 5.5842 5.5842 k = 0.3070 0.1773-0.0000 ( 1680 PWs) bands (ev): -6.4371 -6.4371 -4.6937 -4.6937 3.4420 3.4420 3.7542 3.7542 5.4896 5.4896 k = 0.3158 0.1823-0.0000 ( 1680 PWs) bands (ev): -6.3749 -6.3749 -4.6752 -4.6752 3.5455 3.5455 3.6283 3.6283 5.3981 5.3981 k = 0.3246 0.1874-0.0000 ( 1676 PWs) bands (ev): -6.3121 -6.3121 -4.6581 -4.6581 3.5054 3.5054 3.6518 3.6518 5.3097 5.3097 k = 0.3333 0.1925-0.0000 ( 1676 PWs) bands (ev): -6.2490 -6.2490 -4.6427 -4.6427 3.3859 3.3859 3.7610 3.7610 5.2246 5.2246 k = 0.3421 0.1975-0.0000 ( 1676 PWs) bands (ev): -6.1856 -6.1856 -4.6288 -4.6288 3.2702 3.2702 3.8729 3.8729 5.1428 5.1428 k = 0.3509 0.2026-0.0000 ( 1672 PWs) bands (ev): -6.1222 -6.1222 -4.6168 -4.6168 3.1587 3.1587 3.9876 3.9876 5.0644 5.0644 k = 0.3596 0.2076-0.0000 ( 1672 PWs) bands (ev): -6.0590 -6.0590 -4.6068 -4.6068 3.0517 3.0517 4.1050 4.1050 4.9894 4.9894 k = 0.3684 0.2127-0.0000 ( 1672 PWs) bands (ev): -5.9962 -5.9962 -4.5987 -4.5987 2.9495 2.9495 4.2250 4.2250 4.9180 4.9180 k = 0.3772 0.2178-0.0000 ( 1672 PWs) bands (ev): -5.9341 -5.9341 -4.5928 -4.5928 2.8525 2.8525 4.3477 4.3477 4.8502 4.8502 k = 0.3860 0.2228-0.0000 ( 1668 PWs) bands (ev): -5.8728 -5.8728 -4.5890 -4.5890 2.7609 2.7609 4.4730 4.4730 4.7863 4.7863 k = 0.3947 0.2279-0.0000 ( 1664 PWs) bands (ev): -5.8127 -5.8127 -4.5874 -4.5874 2.6751 2.6751 4.6006 4.6006 4.7263 4.7263 k = 0.4035 0.2330-0.0000 ( 1660 PWs) bands (ev): -5.7541 -5.7541 -4.5880 -4.5880 2.5952 2.5952 4.6705 4.6705 4.7307 4.7307 k = 0.4123 0.2380-0.0000 ( 1662 PWs) bands (ev): -5.6974 -5.6974 -4.5906 -4.5906 2.5215 2.5215 4.6189 4.6189 4.8629 4.8629 k = 0.4211 0.2431-0.0000 ( 1662 PWs) bands (ev): -5.6430 -5.6430 -4.5952 -4.5952 2.4542 2.4542 4.5716 4.5716 4.9970 4.9970 k = 0.4298 0.2482-0.0000 ( 1656 PWs) bands (ev): -5.5914 -5.5914 -4.6014 -4.6014 2.3934 2.3934 4.5290 4.5290 5.1327 5.1327 k = 0.4386 0.2532-0.0000 ( 1654 PWs) bands (ev): -5.5431 -5.5431 -4.6091 -4.6091 2.3395 2.3395 4.4910 4.4910 5.2695 5.2695 k = 0.4474 0.2583-0.0000 ( 1654 PWs) bands (ev): -5.4989 -5.4989 -4.6177 -4.6177 2.2924 2.2924 4.4577 4.4577 5.4066 5.4066 k = 0.4561 0.2634-0.0000 ( 1650 PWs) bands (ev): -5.4593 -5.4593 -4.6268 -4.6268 2.2524 2.2524 4.4294 4.4294 5.5427 5.5427 k = 0.4649 0.2684-0.0000 ( 1652 PWs) bands (ev): -5.4252 -5.4252 -4.6357 -4.6357 2.2195 2.2195 4.4061 4.4061 5.6755 5.6755 k = 0.4737 0.2735-0.0000 ( 1652 PWs) bands (ev): -5.3974 -5.3974 -4.6437 -4.6437 2.1938 2.1938 4.3878 4.3878 5.8008 5.8008 k = 0.4825 0.2785-0.0000 ( 1662 PWs) bands (ev): -5.3769 -5.3769 -4.6502 -4.6502 2.1754 2.1754 4.3747 4.3747 5.9108 5.9108 k = 0.4912 0.2836-0.0000 ( 1654 PWs) bands (ev): -5.3641 -5.3641 -4.6543 -4.6543 2.1643 2.1643 4.3669 4.3669 5.9911 5.9911 k = 0.5000 0.2887-0.0000 ( 1654 PWs) bands (ev): -5.3599 -5.3599 -4.6557 -4.6557 2.1606 2.1606 4.3643 4.3643 6.0216 6.0216 k = 0.5000 0.2887-0.0000 ( 1654 PWs) bands (ev): -5.3599 -5.3599 -4.6557 -4.6557 2.1606 2.1606 4.3643 4.3643 6.0216 6.0216 k = 0.4949 0.2974-0.0000 ( 1658 PWs) bands (ev): -5.3592 -5.3592 -4.6556 -4.6556 2.1617 2.1617 4.3652 4.3652 6.0231 6.0231 k = 0.4899 0.3062-0.0000 ( 1658 PWs) bands (ev): -5.3571 -5.3571 -4.6549 -4.6549 2.1649 2.1649 4.3682 4.3682 6.0274 6.0274 k = 0.4848 0.3149-0.0000 ( 1656 PWs) bands (ev): -5.3536 -5.3536 -4.6539 -4.6539 2.1702 2.1702 4.3732 4.3732 6.0347 6.0347 k = 0.4798 0.3237-0.0000 ( 1654 PWs) bands (ev): -5.3487 -5.3487 -4.6524 -4.6524 2.1776 2.1776 4.3801 4.3801 6.0449 6.0449 k = 0.4747 0.3324-0.0000 ( 1650 PWs) bands (ev): -5.3424 -5.3424 -4.6507 -4.6507 2.1871 2.1871 4.3889 4.3889 6.0581 6.0581 k = 0.4697 0.3412-0.0000 ( 1650 PWs) bands (ev): -5.3348 -5.3348 -4.6486 -4.6486 2.1987 2.1987 4.3996 4.3996 6.0741 6.0741 k = 0.4646 0.3499-0.0000 ( 1642 PWs) bands (ev): -5.3257 -5.3257 -4.6462 -4.6462 2.2122 2.2122 4.4121 4.4121 6.0930 6.0930 k = 0.4596 0.3587-0.0000 ( 1646 PWs) bands (ev): -5.3155 -5.3155 -4.6436 -4.6436 2.2277 2.2277 4.4265 4.4265 6.1149 6.1149 k = 0.4545 0.3674-0.0000 ( 1642 PWs) bands (ev): -5.3039 -5.3039 -4.6408 -4.6408 2.2451 2.2451 4.4425 4.4425 6.1397 6.1397 k = 0.4495 0.3762-0.0000 ( 1644 PWs) bands (ev): -5.2910 -5.2910 -4.6379 -4.6379 2.2644 2.2644 4.4602 4.4602 6.1673 6.1673 k = 0.4444 0.3849-0.0000 ( 1648 PWs) bands (ev): -5.2769 -5.2769 -4.6349 -4.6349 2.2853 2.2853 4.4794 4.4794 6.1979 6.1979 k = 0.4394 0.3936-0.0000 ( 1648 PWs) bands (ev): -5.2616 -5.2616 -4.6320 -4.6320 2.3080 2.3080 4.5000 4.5000 6.2314 6.2314 k = 0.4343 0.4024-0.0000 ( 1656 PWs) bands (ev): -5.2452 -5.2452 -4.6291 -4.6291 2.3321 2.3321 4.5219 4.5219 6.2679 6.2679 k = 0.4293 0.4111-0.0000 ( 1656 PWs) bands (ev): -5.2276 -5.2276 -4.6265 -4.6265 2.3577 2.3577 4.5449 4.5449 6.3072 6.3072 k = 0.4242 0.4199-0.0000 ( 1654 PWs) bands (ev): -5.2089 -5.2089 -4.6241 -4.6241 2.3844 2.3844 4.5689 4.5689 6.3494 6.3494 k = 0.4192 0.4286-0.0000 ( 1658 PWs) bands (ev): -5.1892 -5.1892 -4.6221 -4.6221 2.4123 2.4123 4.5937 4.5937 6.2571 6.2571 k = 0.4141 0.4374-0.0000 ( 1662 PWs) bands (ev): -5.1685 -5.1685 -4.6206 -4.6206 2.4410 2.4410 4.6190 4.6190 6.0917 6.0917 k = 0.4091 0.4461-0.0000 ( 1662 PWs) bands (ev): -5.1470 -5.1470 -4.6197 -4.6197 2.4703 2.4703 4.6446 4.6446 5.9338 5.9338 k = 0.4040 0.4549-0.0000 ( 1662 PWs) bands (ev): -5.1246 -5.1246 -4.6196 -4.6196 2.4999 2.4999 4.6702 4.6702 5.7839 5.7839 k = 0.3990 0.4636-0.0000 ( 1662 PWs) bands (ev): -5.1014 -5.1014 -4.6202 -4.6202 2.5296 2.5296 4.6954 4.6954 5.6425 5.6425 k = 0.3939 0.4724-0.0000 ( 1662 PWs) bands (ev): -5.0775 -5.0775 -4.6219 -4.6219 2.5589 2.5589 4.7199 4.7199 5.5100 5.5100 k = 0.3889 0.4811-0.0000 ( 1662 PWs) bands (ev): -5.0530 -5.0530 -4.6247 -4.6247 2.5874 2.5874 4.7433 4.7433 5.3871 5.3871 k = 0.3838 0.4899-0.0000 ( 1662 PWs) bands (ev): -5.0279 -5.0279 -4.6288 -4.6288 2.6149 2.6149 4.7652 4.7652 5.2742 5.2742 k = 0.3788 0.4986-0.0000 ( 1662 PWs) bands (ev): -5.0023 -5.0023 -4.6342 -4.6342 2.6407 2.6407 4.7850 4.7850 5.1720 5.1721 k = 0.3737 0.5074-0.0000 ( 1662 PWs) bands (ev): -4.9764 -4.9764 -4.6412 -4.6412 2.6645 2.6645 4.8023 4.8023 5.0811 5.0811 k = 0.3687 0.5161-0.0000 ( 1662 PWs) bands (ev): -4.9502 -4.9502 -4.6498 -4.6498 2.6858 2.6858 4.8166 4.8166 5.0020 5.0020 k = 0.3636 0.5249-0.0000 ( 1662 PWs) bands (ev): -4.9239 -4.9239 -4.6603 -4.6603 2.7042 2.7042 4.8275 4.8275 4.9353 4.9353 k = 0.3586 0.5336-0.0000 ( 1658 PWs) bands (ev): -4.8974 -4.8974 -4.6727 -4.6727 2.7194 2.7194 4.8345 4.8345 4.8814 4.8814 k = 0.3535 0.5424-0.0000 ( 1658 PWs) bands (ev): -4.8710 -4.8710 -4.6871 -4.6871 2.7314 2.7314 4.8373 4.8373 4.8405 4.8405 k = 0.3485 0.5511-0.0000 ( 1660 PWs) bands (ev): -4.8447 -4.8447 -4.7037 -4.7037 2.7400 2.7400 4.8127 4.8127 4.8358 4.8358 k = 0.3434 0.5599-0.0000 ( 1656 PWs) bands (ev): -4.8186 -4.8186 -4.7226 -4.7226 2.7456 2.7456 4.7979 4.7979 4.8300 4.8300 k = 0.3384 0.5686-0.0000 ( 1654 PWs) bands (ev): -4.7928 -4.7928 -4.7439 -4.7439 2.7485 2.7485 4.7957 4.7957 4.8198 4.8198 k = 0.3333 0.5774-0.0000 ( 1650 PWs) bands (ev): -4.7676 -4.7676 -4.7676 -4.7676 2.7493 2.7493 4.8058 4.8058 4.8058 4.8058 k = 0.3333 0.5774-0.0000 ( 1650 PWs) bands (ev): -4.7676 -4.7676 -4.7676 -4.7676 2.7493 2.7493 4.8058 4.8058 4.8058 4.8058 k = 0.3282 0.5685-0.0000 ( 1648 PWs) bands (ev): -4.7942 -4.7942 -4.7426 -4.7426 2.7487 2.7487 4.7879 4.7879 4.8277 4.8277 k = 0.3231 0.5596-0.0000 ( 1648 PWs) bands (ev): -4.8235 -4.8235 -4.7183 -4.7183 2.7475 2.7475 4.7671 4.7671 4.8607 4.8607 k = 0.3179 0.5507-0.0000 ( 1664 PWs) bands (ev): -4.8555 -4.8555 -4.6950 -4.6950 2.7466 2.7466 4.7440 4.7440 4.9039 4.9039 k = 0.3128 0.5418-0.0000 ( 1664 PWs) bands (ev): -4.8901 -4.8901 -4.6725 -4.6725 2.7467 2.7467 4.7195 4.7195 4.9565 4.9565 k = 0.3077 0.5329-0.0000 ( 1668 PWs) bands (ev): -4.9274 -4.9274 -4.6512 -4.6512 2.7487 2.7487 4.6944 4.6944 5.0176 5.0176 k = 0.3026 0.5241-0.0000 ( 1672 PWs) bands (ev): -4.9674 -4.9674 -4.6311 -4.6311 2.7532 2.7532 4.6695 4.6695 5.0866 5.0866 k = 0.2974 0.5152-0.0000 ( 1676 PWs) bands (ev): -5.0099 -5.0099 -4.6123 -4.6123 2.7608 2.7608 4.6455 4.6455 5.1627 5.1627 k = 0.2923 0.5063-0.0000 ( 1676 PWs) bands (ev): -5.0549 -5.0549 -4.5950 -4.5950 2.7719 2.7719 4.6231 4.6231 5.2453 5.2453 k = 0.2872 0.4974-0.0000 ( 1685 PWs) bands (ev): -5.1024 -5.1024 -4.5793 -4.5793 2.7871 2.7871 4.6032 4.6032 5.3339 5.3339 k = 0.2821 0.4885-0.0000 ( 1681 PWs) bands (ev): -5.1522 -5.1522 -4.5651 -4.5651 2.8066 2.8066 4.5862 4.5862 5.4280 5.4280 k = 0.2769 0.4796-0.0000 ( 1679 PWs) bands (ev): -5.2042 -5.2042 -4.5527 -4.5527 2.8307 2.8307 4.5728 4.5728 5.5273 5.5273 k = 0.2718 0.4708-0.0000 ( 1685 PWs) bands (ev): -5.2582 -5.2582 -4.5421 -4.5421 2.8594 2.8594 4.5633 4.5633 5.6314 5.6314 k = 0.2667 0.4619-0.0000 ( 1685 PWs) bands (ev): -5.3142 -5.3142 -4.5334 -4.5334 2.8929 2.8929 4.5582 4.5582 5.6772 5.6772 k = 0.2615 0.4530-0.0000 ( 1685 PWs) bands (ev): -5.3720 -5.3720 -4.5265 -4.5265 2.9312 2.9312 4.5579 4.5579 5.5273 5.5274 k = 0.2564 0.4441-0.0000 ( 1693 PWs) bands (ev): -5.4314 -5.4314 -4.5217 -4.5217 2.9744 2.9744 4.5627 4.5627 5.3798 5.3798 k = 0.2513 0.4352-0.0000 ( 1693 PWs) bands (ev): -5.4923 -5.4923 -4.5188 -4.5188 3.0223 3.0223 4.5728 4.5728 5.2347 5.2347 k = 0.2462 0.4264-0.0000 ( 1693 PWs) bands (ev): -5.5545 -5.5545 -4.5180 -4.5180 3.0750 3.0750 4.5884 4.5884 5.0921 5.0921 k = 0.2410 0.4175-0.0000 ( 1697 PWs) bands (ev): -5.6178 -5.6178 -4.5191 -4.5191 3.1322 3.1322 4.6098 4.6098 4.9521 4.9521 k = 0.2359 0.4086-0.0000 ( 1691 PWs) bands (ev): -5.6819 -5.6819 -4.5222 -4.5222 3.1940 3.1940 4.6370 4.6370 4.8147 4.8147 k = 0.2308 0.3997-0.0000 ( 1689 PWs) bands (ev): -5.7469 -5.7469 -4.5273 -4.5273 3.2600 3.2600 4.6701 4.6701 4.6800 4.6800 k = 0.2256 0.3908-0.0000 ( 1691 PWs) bands (ev): -5.8126 -5.8126 -4.5343 -4.5343 3.3302 3.3302 4.5480 4.5480 4.7092 4.7092 k = 0.2205 0.3819-0.0000 ( 1685 PWs) bands (ev): -5.8787 -5.8787 -4.5431 -4.5431 3.4045 3.4045 4.4188 4.4188 4.7543 4.7543 k = 0.2154 0.3731-0.0000 ( 1681 PWs) bands (ev): -5.9450 -5.9450 -4.5537 -4.5537 3.4825 3.4825 4.2924 4.2924 4.8055 4.8055 k = 0.2103 0.3642-0.0000 ( 1681 PWs) bands (ev): -6.0115 -6.0115 -4.5662 -4.5662 3.5641 3.5641 4.1688 4.1688 4.8627 4.8627 k = 0.2051 0.3553-0.0000 ( 1679 PWs) bands (ev): -6.0780 -6.0780 -4.5802 -4.5802 3.6491 3.6491 4.0481 4.0481 4.9258 4.9258 k = 0.2000 0.3464-0.0000 ( 1679 PWs) bands (ev): -6.1443 -6.1443 -4.5958 -4.5958 3.7373 3.7373 3.9302 3.9302 4.9948 4.9948 k = 0.1949 0.3375-0.0000 ( 1679 PWs) bands (ev): -6.2103 -6.2103 -4.6128 -4.6128 3.8153 3.8153 3.8284 3.8284 5.0696 5.0696 k = 0.1897 0.3286-0.0000 ( 1679 PWs) bands (ev): -6.2759 -6.2759 -4.6312 -4.6312 3.7032 3.7032 3.9223 3.9223 5.1501 5.1501 k = 0.1846 0.3198-0.0000 ( 1679 PWs) bands (ev): -6.3409 -6.3409 -4.6508 -4.6508 3.5940 3.5940 4.0187 4.0187 5.2363 5.2363 k = 0.1795 0.3109-0.0000 ( 1683 PWs) bands (ev): -6.4053 -6.4053 -4.6716 -4.6716 3.4878 3.4878 4.1173 4.1173 5.3278 5.3278 k = 0.1744 0.3020-0.0000 ( 1685 PWs) bands (ev): -6.4688 -6.4688 -4.6933 -4.6933 3.3844 3.3844 4.2179 4.2179 5.4247 5.4247 k = 0.1692 0.2931-0.0000 ( 1681 PWs) bands (ev): -6.5315 -6.5315 -4.7158 -4.7158 3.2841 3.2841 4.3202 4.3202 5.5267 5.5267 k = 0.1641 0.2842-0.0000 ( 1681 PWs) bands (ev): -6.5931 -6.5931 -4.7391 -4.7391 3.1866 3.1866 4.4240 4.4240 5.6337 5.6337 k = 0.1590 0.2754-0.0000 ( 1681 PWs) bands (ev): -6.6537 -6.6537 -4.7630 -4.7630 3.0922 3.0922 4.5290 4.5290 5.7455 5.7455 k = 0.1538 0.2665-0.0000 ( 1679 PWs) bands (ev): -6.7131 -6.7131 -4.7875 -4.7875 3.0006 3.0006 4.6349 4.6349 5.8618 5.8618 k = 0.1487 0.2576-0.0000 ( 1681 PWs) bands (ev): -6.7712 -6.7712 -4.8123 -4.8123 2.9121 2.9121 4.7415 4.7415 5.9826 5.9826 k = 0.1436 0.2487-0.0000 ( 1681 PWs) bands (ev): -6.8279 -6.8279 -4.8373 -4.8373 2.8265 2.8265 4.8483 4.8483 6.1076 6.1076 k = 0.1385 0.2398-0.0000 ( 1681 PWs) bands (ev): -6.8832 -6.8832 -4.8625 -4.8625 2.7439 2.7439 4.9553 4.9553 6.2364 6.2364 k = 0.1333 0.2309-0.0000 ( 1681 PWs) bands (ev): -6.9370 -6.9370 -4.8877 -4.8877 2.6643 2.6643 5.0619 5.0619 6.3690 6.3690 k = 0.1282 0.2221-0.0000 ( 1685 PWs) bands (ev): -6.9893 -6.9893 -4.9129 -4.9129 2.5876 2.5876 5.1680 5.1680 6.5050 6.5050 k = 0.1231 0.2132-0.0000 ( 1685 PWs) bands (ev): -7.0399 -7.0399 -4.9379 -4.9379 2.5140 2.5140 5.2731 5.2731 6.6442 6.6442 k = 0.1179 0.2043-0.0000 ( 1685 PWs) bands (ev): -7.0888 -7.0888 -4.9626 -4.9626 2.4433 2.4433 5.3771 5.3771 6.7862 6.7862 k = 0.1128 0.1954-0.0000 ( 1685 PWs) bands (ev): -7.1360 -7.1360 -4.9869 -4.9869 2.3756 2.3756 5.4794 5.4794 6.9307 6.9307 k = 0.1077 0.1865-0.0000 ( 1685 PWs) bands (ev): -7.1814 -7.1814 -5.0107 -5.0107 2.3109 2.3109 5.5799 5.5799 7.0774 7.0774 k = 0.1026 0.1776-0.0000 ( 1685 PWs) bands (ev): -7.2250 -7.2250 -5.0340 -5.0340 2.2492 2.2492 5.6782 5.6782 7.2258 7.2258 k = 0.0974 0.1688-0.0000 ( 1693 PWs) bands (ev): -7.2667 -7.2667 -5.0567 -5.0567 2.1905 2.1905 5.7739 5.7739 7.3756 7.3756 k = 0.0923 0.1599-0.0000 ( 1701 PWs) bands (ev): -7.3066 -7.3066 -5.0787 -5.0787 2.1348 2.1348 5.8667 5.8667 7.5263 7.5263 k = 0.0872 0.1510-0.0000 ( 1697 PWs) bands (ev): -7.3444 -7.3444 -5.0998 -5.0998 2.0821 2.0821 5.9565 5.9565 7.6773 7.6773 k = 0.0821 0.1421-0.0000 ( 1701 PWs) bands (ev): -7.3802 -7.3802 -5.1201 -5.1201 2.0325 2.0325 6.0427 6.0427 7.8280 7.8280 k = 0.0769 0.1332-0.0000 ( 1703 PWs) bands (ev): -7.4140 -7.4140 -5.1395 -5.1395 1.9858 1.9858 6.1252 6.1252 7.9779 7.9779 k = 0.0718 0.1244-0.0000 ( 1707 PWs) bands (ev): -7.4458 -7.4458 -5.1579 -5.1579 1.9421 1.9421 6.2036 6.2036 8.1261 8.1261 k = 0.0667 0.1155-0.0000 ( 1707 PWs) bands (ev): -7.4755 -7.4755 -5.1753 -5.1753 1.9014 1.9014 6.2776 6.2776 8.2719 8.2719 k = 0.0615 0.1066-0.0000 ( 1707 PWs) bands (ev): -7.5031 -7.5031 -5.1915 -5.1915 1.8638 1.8638 6.3472 6.3472 8.4143 8.4143 k = 0.0564 0.0977-0.0000 ( 1703 PWs) bands (ev): -7.5285 -7.5285 -5.2066 -5.2066 1.8291 1.8291 6.4120 6.4120 8.5524 8.5524 k = 0.0513 0.0888-0.0000 ( 1703 PWs) bands (ev): -7.5518 -7.5518 -5.2206 -5.2206 1.7975 1.7975 6.4717 6.4717 8.6851 8.6851 k = 0.0462 0.0799-0.0000 ( 1705 PWs) bands (ev): -7.5729 -7.5729 -5.2333 -5.2333 1.7689 1.7689 6.5263 6.5263 8.8111 8.8111 k = 0.0410 0.0711-0.0000 ( 1709 PWs) bands (ev): -7.5919 -7.5919 -5.2449 -5.2449 1.7432 1.7432 6.5755 6.5755 8.9291 8.9291 k = 0.0359 0.0622-0.0000 ( 1709 PWs) bands (ev): -7.6086 -7.6086 -5.2551 -5.2551 1.7206 1.7206 6.6193 6.6193 9.0379 9.0379 k = 0.0308 0.0533-0.0000 ( 1705 PWs) bands (ev): -7.6232 -7.6232 -5.2640 -5.2640 1.7010 1.7010 6.6575 6.6575 9.1360 9.1360 k = 0.0256 0.0444-0.0000 ( 1705 PWs) bands (ev): -7.6355 -7.6355 -5.2715 -5.2715 1.6845 1.6845 6.6900 6.6900 9.2219 9.2219 k = 0.0205 0.0355-0.0000 ( 1701 PWs) bands (ev): -7.6456 -7.6456 -5.2777 -5.2777 1.6709 1.6709 6.7166 6.7166 9.2945 9.2945 k = 0.0154 0.0266-0.0000 ( 1713 PWs) bands (ev): -7.6535 -7.6535 -5.2827 -5.2827 1.6603 1.6603 6.7374 6.7374 9.3523 9.3523 k = 0.0103 0.0178-0.0000 ( 1709 PWs) bands (ev): -7.6591 -7.6591 -5.2861 -5.2861 1.6528 1.6528 6.7523 6.7523 9.3945 9.3945 k = 0.0051 0.0089-0.0000 ( 1705 PWs) bands (ev): -7.6625 -7.6625 -5.2882 -5.2882 1.6483 1.6483 6.7613 6.7613 9.4201 9.4201 k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -7.6636 -7.6636 -5.2888 -5.2888 1.6468 1.6468 6.7643 6.7643 9.4287 9.4287 k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -7.6636 -7.6636 -5.2888 -5.2888 1.6468 1.6468 6.7643 6.7643 9.4287 9.4287 k = 0.0000 0.0000 0.0099 ( 1707 PWs) bands (ev): -7.6625 -7.6625 -5.2914 -5.2914 1.6510 1.6510 6.7617 6.7617 9.4302 9.4302 k = 0.0000 0.0000 0.0199 ( 1707 PWs) bands (ev): -7.6594 -7.6594 -5.2987 -5.2987 1.6637 1.6637 6.7540 6.7540 9.4348 9.4348 k = 0.0000 0.0000 0.0298 ( 1707 PWs) bands (ev): -7.6541 -7.6541 -5.3109 -5.3109 1.6847 1.6847 6.7413 6.7413 9.4425 9.4425 k = 0.0000 0.0000 0.0397 ( 1719 PWs) bands (ev): -7.6467 -7.6467 -5.3279 -5.3279 1.7140 1.7140 6.7234 6.7234 9.4532 9.4532 k = 0.0000 0.0000 0.0497 ( 1713 PWs) bands (ev): -7.6372 -7.6372 -5.3494 -5.3494 1.7513 1.7513 6.7004 6.7004 9.4670 9.4670 k = 0.0000 0.0000 0.0596 ( 1713 PWs) bands (ev): -7.6256 -7.6256 -5.3753 -5.3753 1.7965 1.7965 6.6724 6.6724 9.4839 9.4839 k = 0.0000 0.0000 0.0695 ( 1707 PWs) bands (ev): -7.6119 -7.6119 -5.4054 -5.4054 1.8493 1.8493 6.6393 6.6393 9.5040 9.5040 k = 0.0000 0.0000 0.0795 ( 1707 PWs) bands (ev): -7.5961 -7.5961 -5.4394 -5.4394 1.9093 1.9093 6.6011 6.6011 9.5272 9.5272 k = 0.0000 0.0000 0.0894 ( 1719 PWs) bands (ev): -7.5783 -7.5783 -5.4772 -5.4772 1.9764 1.9764 6.5577 6.5577 9.5535 9.5535 k = 0.0000 0.0000 0.0993 ( 1719 PWs) bands (ev): -7.5584 -7.5584 -5.5183 -5.5183 2.0502 2.0502 6.5094 6.5094 9.5830 9.5830 k = 0.0000 0.0000 0.1093 ( 1713 PWs) bands (ev): -7.5365 -7.5365 -5.5626 -5.5626 2.1303 2.1303 6.4561 6.4561 9.6158 9.6158 k = 0.0000 0.0000 0.1192 ( 1713 PWs) bands (ev): -7.5125 -7.5125 -5.6097 -5.6097 2.2163 2.2163 6.3978 6.3978 9.6518 9.6518 k = 0.0000 0.0000 0.1291 ( 1713 PWs) bands (ev): -7.4866 -7.4866 -5.6593 -5.6593 2.3079 2.3079 6.3346 6.3346 9.6911 9.6911 k = 0.0000 0.0000 0.1390 ( 1713 PWs) bands (ev): -7.4586 -7.4586 -5.7113 -5.7113 2.4048 2.4048 6.2665 6.2665 9.7338 9.7338 k = 0.0000 0.0000 0.1490 ( 1701 PWs) bands (ev): -7.4287 -7.4287 -5.7651 -5.7651 2.5065 2.5065 6.1936 6.1936 9.7799 9.7799 k = 0.0000 0.0000 0.1589 ( 1701 PWs) bands (ev): -7.3969 -7.3969 -5.8208 -5.8208 2.6126 2.6126 6.1160 6.1160 9.8293 9.8293 k = 0.0000 0.0000 0.1688 ( 1689 PWs) bands (ev): -7.3631 -7.3631 -5.8778 -5.8778 2.7229 2.7229 6.0337 6.0337 9.8823 9.8823 k = 0.0000 0.0000 0.1788 ( 1689 PWs) bands (ev): -7.3275 -7.3275 -5.9362 -5.9362 2.8368 2.8368 5.9469 5.9469 9.9388 9.9388 k = 0.0000 0.0000 0.1887 ( 1689 PWs) bands (ev): -7.2900 -7.2900 -5.9955 -5.9955 2.9541 2.9541 5.8557 5.8557 9.9990 9.9990 k = 0.0000 0.0000 0.1986 ( 1689 PWs) bands (ev): -7.2508 -7.2508 -6.0555 -6.0555 3.0743 3.0743 5.7603 5.7603 10.0628 10.0628 k = 0.0000 0.0000 0.2086 ( 1678 PWs) bands (ev): -7.2097 -7.2097 -6.1161 -6.1161 3.1970 3.1970 5.6608 5.6608 10.1303 10.1303 k = 0.0000 0.0000 0.2185 ( 1678 PWs) bands (ev): -7.1669 -7.1669 -6.1770 -6.1770 3.3220 3.3220 5.5574 5.5574 10.2018 10.2018 k = 0.0000 0.0000 0.2284 ( 1672 PWs) bands (ev): -7.1224 -7.1224 -6.2381 -6.2381 3.4489 3.4489 5.4502 5.4502 10.2771 10.2771 k = 0.0000 0.0000 0.2384 ( 1672 PWs) bands (ev): -7.0763 -7.0763 -6.2991 -6.2991 3.5773 3.5773 5.3396 5.3396 10.3564 10.3564 k = 0.0000 0.0000 0.2483 ( 1678 PWs) bands (ev): -7.0287 -7.0287 -6.3600 -6.3600 3.7068 3.7068 5.2256 5.2256 10.4398 10.4398 k = 0.0000 0.0000 0.2582 ( 1678 PWs) bands (ev): -6.9795 -6.9795 -6.4205 -6.4205 3.8371 3.8371 5.1086 5.1086 10.5273 10.5273 k = 0.0000 0.0000 0.2682 ( 1678 PWs) bands (ev): -6.9289 -6.9289 -6.4805 -6.4805 3.9678 3.9678 4.9889 4.9889 10.6191 10.6191 k = 0.0000 0.0000 0.2781 ( 1678 PWs) bands (ev): -6.8768 -6.8768 -6.5399 -6.5399 4.0986 4.0986 4.8668 4.8668 10.7153 10.7153 k = 0.0000 0.0000 0.2880 ( 1666 PWs) bands (ev): -6.8234 -6.8234 -6.5985 -6.5985 4.2293 4.2293 4.7424 4.7424 10.8159 10.8159 k = 0.0000 0.0000 0.2980 ( 1660 PWs) bands (ev): -6.7688 -6.7688 -6.6563 -6.6563 4.3592 4.3592 4.6162 4.6162 10.9210 10.9210 k = 0.0000 0.0000 0.3079 ( 1666 PWs) bands (ev): -6.7131 -6.7131 -6.7131 -6.7131 4.4883 4.4883 4.4883 4.4883 11.0307 11.0307 k = 0.0000 0.0000 0.3079 ( 1666 PWs) bands (ev): -6.7131 -6.7131 -6.7131 -6.7131 4.4883 4.4883 4.4883 4.4883 11.0307 11.0307 k = 0.0088 0.0051 0.3079 ( 1666 PWs) bands (ev): -6.7121 -6.7121 -6.7121 -6.7121 4.4881 4.4881 4.4881 4.4881 11.0241 11.0241 k = 0.0175 0.0101 0.3079 ( 1666 PWs) bands (ev): -6.7091 -6.7091 -6.7091 -6.7091 4.4874 4.4874 4.4874 4.4874 11.0046 11.0046 k = 0.0263 0.0152 0.3079 ( 1670 PWs) bands (ev): -6.7043 -6.7043 -6.7043 -6.7043 4.4863 4.4863 4.4863 4.4863 10.9725 10.9725 k = 0.0351 0.0203 0.3079 ( 1672 PWs) bands (ev): -6.6974 -6.6974 -6.6974 -6.6974 4.4847 4.4847 4.4847 4.4847 10.9286 10.9286 k = 0.0439 0.0253 0.3079 ( 1676 PWs) bands (ev): -6.6886 -6.6886 -6.6886 -6.6886 4.4825 4.4825 4.4825 4.4825 10.8738 10.8738 k = 0.0526 0.0304 0.3079 ( 1682 PWs) bands (ev): -6.6779 -6.6779 -6.6779 -6.6779 4.4796 4.4796 4.4796 4.4796 10.8092 10.8092 k = 0.0614 0.0355 0.3079 ( 1678 PWs) bands (ev): -6.6652 -6.6652 -6.6652 -6.6652 4.4760 4.4760 4.4760 4.4760 10.7360 10.7360 k = 0.0702 0.0405 0.3079 ( 1686 PWs) bands (ev): -6.6506 -6.6506 -6.6506 -6.6506 4.4716 4.4716 4.4716 4.4716 10.6552 10.6552 k = 0.0789 0.0456 0.3079 ( 1682 PWs) bands (ev): -6.6341 -6.6341 -6.6341 -6.6341 4.4662 4.4662 4.4662 4.4662 10.5680 10.5680 k = 0.0877 0.0506 0.3079 ( 1682 PWs) bands (ev): -6.6158 -6.6158 -6.6158 -6.6158 4.4597 4.4597 4.4597 4.4597 10.4755 10.4755 k = 0.0965 0.0557 0.3079 ( 1682 PWs) bands (ev): -6.5956 -6.5956 -6.5956 -6.5956 4.4520 4.4520 4.4520 4.4520 10.3786 10.3786 k = 0.1053 0.0608 0.3079 ( 1682 PWs) bands (ev): -6.5735 -6.5735 -6.5735 -6.5735 4.4428 4.4428 4.4428 4.4428 10.2783 10.2783 k = 0.1140 0.0658 0.3079 ( 1678 PWs) bands (ev): -6.5497 -6.5497 -6.5497 -6.5497 4.4319 4.4319 4.4319 4.4319 10.1754 10.1754 k = 0.1228 0.0709 0.3079 ( 1672 PWs) bands (ev): -6.5241 -6.5241 -6.5241 -6.5241 4.4193 4.4193 4.4193 4.4193 10.0709 10.0709 k = 0.1316 0.0760 0.3079 ( 1672 PWs) bands (ev): -6.4967 -6.4967 -6.4967 -6.4967 4.4046 4.4046 4.4046 4.4046 9.9654 9.9654 k = 0.1404 0.0810 0.3079 ( 1676 PWs) bands (ev): -6.4677 -6.4677 -6.4677 -6.4677 4.3877 4.3877 4.3877 4.3877 9.8597 9.8597 k = 0.1491 0.0861 0.3079 ( 1676 PWs) bands (ev): -6.4370 -6.4370 -6.4370 -6.4370 4.3682 4.3682 4.3682 4.3682 9.7544 9.7544 k = 0.1579 0.0912 0.3079 ( 1676 PWs) bands (ev): -6.4047 -6.4047 -6.4047 -6.4047 4.3461 4.3461 4.3461 4.3461 9.6501 9.6501 k = 0.1667 0.0962 0.3079 ( 1678 PWs) bands (ev): -6.3709 -6.3709 -6.3709 -6.3709 4.3210 4.3210 4.3210 4.3210 9.5476 9.5476 k = 0.1754 0.1013 0.3079 ( 1678 PWs) bands (ev): -6.3355 -6.3355 -6.3355 -6.3355 4.2928 4.2928 4.2928 4.2928 9.4472 9.4472 k = 0.1842 0.1064 0.3079 ( 1678 PWs) bands (ev): -6.2986 -6.2986 -6.2986 -6.2986 4.2613 4.2613 4.2613 4.2613 9.3496 9.3496 k = 0.1930 0.1114 0.3079 ( 1674 PWs) bands (ev): -6.2604 -6.2604 -6.2604 -6.2604 4.2263 4.2263 4.2263 4.2263 9.2551 9.2551 k = 0.2018 0.1165 0.3079 ( 1670 PWs) bands (ev): -6.2208 -6.2208 -6.2208 -6.2208 4.1877 4.1877 4.1877 4.1877 9.1642 9.1642 k = 0.2105 0.1215 0.3079 ( 1666 PWs) bands (ev): -6.1799 -6.1799 -6.1799 -6.1799 4.1452 4.1452 4.1452 4.1452 9.0773 9.0773 k = 0.2193 0.1266 0.3079 ( 1670 PWs) bands (ev): -6.1379 -6.1379 -6.1379 -6.1379 4.0990 4.0990 4.0990 4.0990 8.9945 8.9945 k = 0.2281 0.1317 0.3079 ( 1670 PWs) bands (ev): -6.0948 -6.0948 -6.0948 -6.0948 4.0489 4.0489 4.0489 4.0489 8.9163 8.9163 k = 0.2368 0.1367 0.3079 ( 1670 PWs) bands (ev): -6.0507 -6.0507 -6.0507 -6.0507 3.9950 3.9950 3.9950 3.9950 8.8427 8.8427 k = 0.2456 0.1418 0.3079 ( 1674 PWs) bands (ev): -6.0056 -6.0056 -6.0056 -6.0056 3.9374 3.9374 3.9374 3.9374 8.7738 8.7738 k = 0.2544 0.1469 0.3079 ( 1678 PWs) bands (ev): -5.9598 -5.9598 -5.9598 -5.9598 3.8763 3.8763 3.8763 3.8763 8.7096 8.7096 k = 0.2632 0.1519 0.3079 ( 1674 PWs) bands (ev): -5.9131 -5.9131 -5.9131 -5.9131 3.8118 3.8118 3.8118 3.8118 8.6501 8.6501 k = 0.2719 0.1570 0.3079 ( 1674 PWs) bands (ev): -5.8660 -5.8660 -5.8660 -5.8660 3.7441 3.7441 3.7441 3.7441 8.5953 8.5953 k = 0.2807 0.1621 0.3079 ( 1674 PWs) bands (ev): -5.8183 -5.8183 -5.8183 -5.8183 3.6737 3.6737 3.6737 3.6737 8.5449 8.5449 k = 0.2895 0.1671 0.3079 ( 1674 PWs) bands (ev): -5.7703 -5.7703 -5.7703 -5.7703 3.6009 3.6009 3.6009 3.6009 8.4987 8.4987 k = 0.2982 0.1722 0.3079 ( 1674 PWs) bands (ev): -5.7220 -5.7220 -5.7220 -5.7220 3.5260 3.5260 3.5260 3.5260 8.4566 8.4566 k = 0.3070 0.1773 0.3079 ( 1670 PWs) bands (ev): -5.6737 -5.6737 -5.6737 -5.6737 3.4494 3.4494 3.4494 3.4494 8.4183 8.4183 k = 0.3158 0.1823 0.3079 ( 1668 PWs) bands (ev): -5.6255 -5.6255 -5.6255 -5.6255 3.3717 3.3717 3.3717 3.3717 8.3834 8.3834 k = 0.3246 0.1874 0.3079 ( 1664 PWs) bands (ev): -5.5776 -5.5776 -5.5776 -5.5776 3.2933 3.2933 3.2933 3.2933 8.3518 8.3518 k = 0.3333 0.1925 0.3079 ( 1664 PWs) bands (ev): -5.5301 -5.5301 -5.5301 -5.5301 3.2146 3.2146 3.2146 3.2146 8.3231 8.3231 k = 0.3421 0.1975 0.3079 ( 1668 PWs) bands (ev): -5.4833 -5.4833 -5.4833 -5.4833 3.1362 3.1362 3.1362 3.1362 8.2970 8.2970 k = 0.3509 0.2026 0.3079 ( 1668 PWs) bands (ev): -5.4372 -5.4372 -5.4372 -5.4372 3.0586 3.0586 3.0586 3.0586 8.2734 8.2734 k = 0.3596 0.2076 0.3079 ( 1668 PWs) bands (ev): -5.3922 -5.3922 -5.3922 -5.3922 2.9822 2.9822 2.9822 2.9822 8.2520 8.2520 k = 0.3684 0.2127 0.3079 ( 1666 PWs) bands (ev): -5.3483 -5.3483 -5.3483 -5.3483 2.9075 2.9075 2.9075 2.9075 8.2325 8.2325 k = 0.3772 0.2178 0.3079 ( 1670 PWs) bands (ev): -5.3059 -5.3059 -5.3059 -5.3059 2.8350 2.8350 2.8350 2.8350 8.2149 8.2149 k = 0.3860 0.2228 0.3079 ( 1668 PWs) bands (ev): -5.2652 -5.2652 -5.2652 -5.2652 2.7651 2.7651 2.7651 2.7651 8.1989 8.1989 k = 0.3947 0.2279 0.3079 ( 1664 PWs) bands (ev): -5.2262 -5.2262 -5.2262 -5.2262 2.6984 2.6984 2.6984 2.6984 8.1844 8.1844 k = 0.4035 0.2330 0.3079 ( 1666 PWs) bands (ev): -5.1894 -5.1894 -5.1894 -5.1894 2.6352 2.6352 2.6352 2.6352 8.1713 8.1713 k = 0.4123 0.2380 0.3079 ( 1670 PWs) bands (ev): -5.1549 -5.1549 -5.1549 -5.1549 2.5760 2.5760 2.5760 2.5760 8.1595 8.1595 k = 0.4211 0.2431 0.3079 ( 1666 PWs) bands (ev): -5.1229 -5.1229 -5.1229 -5.1229 2.5211 2.5211 2.5211 2.5211 8.1489 8.1489 k = 0.4298 0.2482 0.3079 ( 1666 PWs) bands (ev): -5.0936 -5.0936 -5.0936 -5.0936 2.4710 2.4710 2.4710 2.4710 8.1395 8.1395 k = 0.4386 0.2532 0.3079 ( 1666 PWs) bands (ev): -5.0672 -5.0672 -5.0672 -5.0672 2.4259 2.4259 2.4259 2.4259 8.1313 8.1313 k = 0.4474 0.2583 0.3079 ( 1664 PWs) bands (ev): -5.0439 -5.0439 -5.0439 -5.0439 2.3861 2.3861 2.3861 2.3861 8.1242 8.1242 k = 0.4561 0.2634 0.3079 ( 1664 PWs) bands (ev): -5.0239 -5.0239 -5.0239 -5.0239 2.3520 2.3520 2.3520 2.3520 8.1183 8.1183 k = 0.4649 0.2684 0.3079 ( 1662 PWs) bands (ev): -5.0073 -5.0073 -5.0073 -5.0073 2.3237 2.3237 2.3237 2.3237 8.1134 8.1134 k = 0.4737 0.2735 0.3079 ( 1666 PWs) bands (ev): -4.9942 -4.9942 -4.9942 -4.9942 2.3015 2.3015 2.3015 2.3015 8.1096 8.1096 k = 0.4825 0.2785 0.3079 ( 1666 PWs) bands (ev): -4.9849 -4.9849 -4.9849 -4.9849 2.2856 2.2856 2.2856 2.2856 8.1069 8.1069 k = 0.4912 0.2836 0.3079 ( 1672 PWs) bands (ev): -4.9792 -4.9792 -4.9792 -4.9792 2.2759 2.2759 2.2759 2.2759 8.1052 8.1052 k = 0.5000 0.2887 0.3079 ( 1676 PWs) bands (ev): -4.9774 -4.9774 -4.9774 -4.9774 2.2727 2.2727 2.2727 2.2727 8.1047 8.1047 k = 0.5000 0.2887 0.3079 ( 1676 PWs) bands (ev): -4.9774 -4.9774 -4.9774 -4.9774 2.2727 2.2727 2.2727 2.2727 8.1047 8.1047 k = 0.4949 0.2974 0.3079 ( 1670 PWs) bands (ev): -4.9769 -4.9769 -4.9769 -4.9769 2.2742 2.2742 2.2742 2.2742 8.0934 8.0934 k = 0.4899 0.3062 0.3079 ( 1666 PWs) bands (ev): -4.9754 -4.9754 -4.9754 -4.9754 2.2785 2.2785 2.2785 2.2785 8.0597 8.0597 k = 0.4848 0.3149 0.3079 ( 1666 PWs) bands (ev): -4.9731 -4.9731 -4.9731 -4.9731 2.2858 2.2858 2.2858 2.2858 8.0048 8.0048 k = 0.4798 0.3237 0.3079 ( 1670 PWs) bands (ev): -4.9699 -4.9699 -4.9699 -4.9699 2.2959 2.2959 2.2959 2.2959 7.9301 7.9301 k = 0.4747 0.3324 0.3079 ( 1670 PWs) bands (ev): -4.9657 -4.9657 -4.9657 -4.9657 2.3090 2.3090 2.3090 2.3090 7.8377 7.8377 k = 0.4697 0.3412 0.3079 ( 1670 PWs) bands (ev): -4.9607 -4.9607 -4.9607 -4.9607 2.3250 2.3250 2.3250 2.3250 7.7297 7.7297 k = 0.4646 0.3499 0.3079 ( 1678 PWs) bands (ev): -4.9548 -4.9548 -4.9548 -4.9548 2.3438 2.3438 2.3438 2.3438 7.6084 7.6084 k = 0.4596 0.3587 0.3079 ( 1686 PWs) bands (ev): -4.9482 -4.9482 -4.9482 -4.9482 2.3655 2.3656 2.3656 2.3656 7.4761 7.4761 k = 0.4545 0.3674 0.3079 ( 1682 PWs) bands (ev): -4.9407 -4.9407 -4.9407 -4.9407 2.3902 2.3902 2.3902 2.3902 7.3347 7.3347 k = 0.4495 0.3762 0.3079 ( 1682 PWs) bands (ev): -4.9325 -4.9325 -4.9325 -4.9325 2.4177 2.4177 2.4177 2.4177 7.1861 7.1861 k = 0.4444 0.3849 0.3079 ( 1686 PWs) bands (ev): -4.9236 -4.9236 -4.9236 -4.9236 2.4481 2.4481 2.4481 2.4481 7.0321 7.0321 k = 0.4394 0.3936 0.3079 ( 1686 PWs) bands (ev): -4.9141 -4.9141 -4.9141 -4.9141 2.4814 2.4814 2.4814 2.4814 6.8740 6.8740 k = 0.4343 0.4024 0.3079 ( 1682 PWs) bands (ev): -4.9039 -4.9039 -4.9039 -4.9039 2.5175 2.5175 2.5175 2.5175 6.7131 6.7131 k = 0.4293 0.4111 0.3079 ( 1678 PWs) bands (ev): -4.8933 -4.8933 -4.8933 -4.8933 2.5565 2.5565 2.5565 2.5565 6.5506 6.5506 k = 0.4242 0.4199 0.3079 ( 1678 PWs) bands (ev): -4.8822 -4.8822 -4.8822 -4.8822 2.5984 2.5984 2.5984 2.5984 6.3873 6.3873 k = 0.4192 0.4286 0.3079 ( 1670 PWs) bands (ev): -4.8708 -4.8708 -4.8708 -4.8708 2.6431 2.6431 2.6431 2.6431 6.2240 6.2240 k = 0.4141 0.4374 0.3079 ( 1674 PWs) bands (ev): -4.8591 -4.8591 -4.8591 -4.8591 2.6906 2.6906 2.6906 2.6906 6.0616 6.0616 k = 0.4091 0.4461 0.3079 ( 1670 PWs) bands (ev): -4.8472 -4.8472 -4.8472 -4.8472 2.7409 2.7409 2.7409 2.7409 5.9007 5.9007 k = 0.4040 0.4549 0.3079 ( 1664 PWs) bands (ev): -4.8352 -4.8352 -4.8352 -4.8352 2.7939 2.7939 2.7939 2.7939 5.7417 5.7417 k = 0.3990 0.4636 0.3079 ( 1664 PWs) bands (ev): -4.8232 -4.8232 -4.8232 -4.8232 2.8497 2.8497 2.8497 2.8497 5.5852 5.5852 k = 0.3939 0.4724 0.3079 ( 1664 PWs) bands (ev): -4.8113 -4.8113 -4.8113 -4.8113 2.9082 2.9082 2.9082 2.9082 5.4317 5.4317 k = 0.3889 0.4811 0.3079 ( 1662 PWs) bands (ev): -4.7997 -4.7997 -4.7997 -4.7997 2.9694 2.9694 2.9694 2.9694 5.2817 5.2817 k = 0.3838 0.4899 0.3079 ( 1662 PWs) bands (ev): -4.7884 -4.7884 -4.7884 -4.7884 3.0330 3.0330 3.0330 3.0330 5.1354 5.1354 k = 0.3788 0.4986 0.3079 ( 1658 PWs) bands (ev): -4.7775 -4.7775 -4.7775 -4.7775 3.0991 3.0991 3.0991 3.0991 4.9935 4.9935 k = 0.3737 0.5074 0.3079 ( 1662 PWs) bands (ev): -4.7673 -4.7673 -4.7673 -4.7673 3.1675 3.1675 3.1675 3.1675 4.8563 4.8563 k = 0.3687 0.5161 0.3079 ( 1666 PWs) bands (ev): -4.7577 -4.7577 -4.7577 -4.7577 3.2378 3.2378 3.2378 3.2378 4.7244 4.7244 k = 0.3636 0.5249 0.3079 ( 1666 PWs) bands (ev): -4.7490 -4.7490 -4.7490 -4.7490 3.3097 3.3097 3.3097 3.3097 4.5985 4.5985 k = 0.3586 0.5336 0.3079 ( 1666 PWs) bands (ev): -4.7412 -4.7412 -4.7412 -4.7412 3.3825 3.3825 3.3825 3.3825 4.4795 4.4795 k = 0.3535 0.5424 0.3079 ( 1666 PWs) bands (ev): -4.7346 -4.7346 -4.7346 -4.7346 3.4549 3.4549 3.4549 3.4549 4.3687 4.3687 k = 0.3485 0.5511 0.3079 ( 1674 PWs) bands (ev): -4.7292 -4.7292 -4.7292 -4.7292 3.5247 3.5247 3.5247 3.5247 4.2689 4.2689 k = 0.3434 0.5599 0.3079 ( 1674 PWs) bands (ev): -4.7252 -4.7252 -4.7252 -4.7252 3.5874 3.5874 3.5874 3.5874 4.1845 4.1845 k = 0.3384 0.5686 0.3079 ( 1680 PWs) bands (ev): -4.7228 -4.7228 -4.7228 -4.7228 3.6340 3.6340 3.6340 3.6340 4.1247 4.1247 k = 0.3333 0.5774 0.3079 ( 1692 PWs) bands (ev): -4.7220 -4.7220 -4.7220 -4.7220 3.6519 3.6519 3.6519 3.6519 4.1024 4.1024 k = 0.3333 0.5774 0.3079 ( 1692 PWs) bands (ev): -4.7220 -4.7220 -4.7220 -4.7220 3.6519 3.6519 3.6519 3.6519 4.1024 4.1024 k = 0.3282 0.5685 0.3079 ( 1688 PWs) bands (ev): -4.7229 -4.7229 -4.7229 -4.7229 3.6341 3.6341 3.6341 3.6341 4.1248 4.1248 k = 0.3231 0.5596 0.3079 ( 1680 PWs) bands (ev): -4.7257 -4.7257 -4.7257 -4.7257 3.5899 3.5899 3.5899 3.5899 4.1829 4.1829 k = 0.3179 0.5507 0.3079 ( 1676 PWs) bands (ev): -4.7306 -4.7306 -4.7306 -4.7306 3.5335 3.5335 3.5335 3.5335 4.2626 4.2626 k = 0.3128 0.5418 0.3079 ( 1668 PWs) bands (ev): -4.7376 -4.7376 -4.7376 -4.7376 3.4738 3.4738 3.4738 3.4738 4.3551 4.3551 k = 0.3077 0.5329 0.3079 ( 1664 PWs) bands (ev): -4.7469 -4.7469 -4.7469 -4.7469 3.4154 3.4154 3.4154 3.4154 4.4559 4.4559 k = 0.3026 0.5241 0.3079 ( 1668 PWs) bands (ev): -4.7586 -4.7586 -4.7586 -4.7586 3.3605 3.3605 3.3605 3.3605 4.5629 4.5629 k = 0.2974 0.5152 0.3079 ( 1668 PWs) bands (ev): -4.7726 -4.7726 -4.7726 -4.7726 3.3103 3.3103 3.3103 3.3103 4.6748 4.6748 k = 0.2923 0.5063 0.3079 ( 1672 PWs) bands (ev): -4.7890 -4.7890 -4.7890 -4.7890 3.2655 3.2655 3.2655 3.2655 4.7910 4.7910 k = 0.2872 0.4974 0.3079 ( 1676 PWs) bands (ev): -4.8079 -4.8079 -4.8079 -4.8079 3.2266 3.2266 3.2266 3.2266 4.9110 4.9110 k = 0.2821 0.4885 0.3079 ( 1678 PWs) bands (ev): -4.8293 -4.8293 -4.8293 -4.8293 3.1936 3.1936 3.1936 3.1936 5.0347 5.0347 k = 0.2769 0.4796 0.3079 ( 1678 PWs) bands (ev): -4.8530 -4.8530 -4.8530 -4.8530 3.1668 3.1668 3.1668 3.1668 5.1617 5.1617 k = 0.2718 0.4708 0.3079 ( 1670 PWs) bands (ev): -4.8792 -4.8792 -4.8792 -4.8792 3.1461 3.1461 3.1461 3.1461 5.2922 5.2922 k = 0.2667 0.4619 0.3079 ( 1674 PWs) bands (ev): -4.9077 -4.9077 -4.9077 -4.9077 3.1315 3.1315 3.1315 3.1315 5.4258 5.4258 k = 0.2615 0.4530 0.3079 ( 1674 PWs) bands (ev): -4.9386 -4.9386 -4.9386 -4.9386 3.1230 3.1230 3.1230 3.1230 5.5626 5.5626 k = 0.2564 0.4441 0.3079 ( 1666 PWs) bands (ev): -4.9716 -4.9716 -4.9716 -4.9716 3.1203 3.1203 3.1203 3.1203 5.7025 5.7025 k = 0.2513 0.4352 0.3079 ( 1664 PWs) bands (ev): -5.0067 -5.0067 -5.0067 -5.0067 3.1234 3.1234 3.1234 3.1234 5.8455 5.8455 k = 0.2462 0.4264 0.3079 ( 1668 PWs) bands (ev): -5.0439 -5.0439 -5.0439 -5.0439 3.1320 3.1320 3.1320 3.1320 5.9915 5.9915 k = 0.2410 0.4175 0.3079 ( 1660 PWs) bands (ev): -5.0830 -5.0830 -5.0830 -5.0830 3.1459 3.1459 3.1459 3.1459 6.1405 6.1405 k = 0.2359 0.4086 0.3079 ( 1660 PWs) bands (ev): -5.1238 -5.1238 -5.1238 -5.1238 3.1649 3.1649 3.1649 3.1649 6.2924 6.2924 k = 0.2308 0.3997 0.3079 ( 1664 PWs) bands (ev): -5.1663 -5.1663 -5.1663 -5.1663 3.1886 3.1886 3.1886 3.1886 6.4473 6.4473 k = 0.2256 0.3908 0.3079 ( 1660 PWs) bands (ev): -5.2102 -5.2102 -5.2102 -5.2102 3.2169 3.2169 3.2169 3.2169 6.6051 6.6051 k = 0.2205 0.3819 0.3079 ( 1664 PWs) bands (ev): -5.2554 -5.2554 -5.2554 -5.2554 3.2493 3.2493 3.2493 3.2493 6.7658 6.7658 k = 0.2154 0.3731 0.3079 ( 1664 PWs) bands (ev): -5.3018 -5.3018 -5.3018 -5.3018 3.2856 3.2856 3.2856 3.2856 6.9292 6.9292 k = 0.2103 0.3642 0.3079 ( 1668 PWs) bands (ev): -5.3492 -5.3492 -5.3492 -5.3492 3.3253 3.3253 3.3253 3.3253 7.0954 7.0954 k = 0.2051 0.3553 0.3079 ( 1672 PWs) bands (ev): -5.3974 -5.3974 -5.3974 -5.3974 3.3682 3.3682 3.3682 3.3682 7.2643 7.2643 k = 0.2000 0.3464 0.3079 ( 1680 PWs) bands (ev): -5.4464 -5.4464 -5.4464 -5.4464 3.4139 3.4139 3.4139 3.4139 7.4358 7.4358 k = 0.1949 0.3375 0.3079 ( 1682 PWs) bands (ev): -5.4958 -5.4958 -5.4958 -5.4958 3.4619 3.4619 3.4619 3.4619 7.6098 7.6098 k = 0.1897 0.3286 0.3079 ( 1682 PWs) bands (ev): -5.5456 -5.5456 -5.5456 -5.5456 3.5118 3.5118 3.5118 3.5118 7.7860 7.7860 k = 0.1846 0.3198 0.3079 ( 1682 PWs) bands (ev): -5.5957 -5.5957 -5.5957 -5.5957 3.5634 3.5634 3.5634 3.5634 7.9643 7.9643 k = 0.1795 0.3109 0.3079 ( 1684 PWs) bands (ev): -5.6458 -5.6458 -5.6458 -5.6458 3.6160 3.6160 3.6160 3.6160 8.1442 8.1442 k = 0.1744 0.3020 0.3079 ( 1680 PWs) bands (ev): -5.6959 -5.6959 -5.6959 -5.6959 3.6694 3.6694 3.6694 3.6694 8.3250 8.3250 k = 0.1692 0.2931 0.3079 ( 1680 PWs) bands (ev): -5.7458 -5.7458 -5.7458 -5.7458 3.7232 3.7232 3.7232 3.7232 8.5054 8.5054 k = 0.1641 0.2842 0.3079 ( 1680 PWs) bands (ev): -5.7953 -5.7953 -5.7953 -5.7953 3.7768 3.7768 3.7768 3.7768 8.6825 8.6825 k = 0.1590 0.2754 0.3079 ( 1680 PWs) bands (ev): -5.8445 -5.8445 -5.8445 -5.8445 3.8299 3.8299 3.8299 3.8299 8.8504 8.8504 k = 0.1538 0.2665 0.3079 ( 1680 PWs) bands (ev): -5.8930 -5.8930 -5.8930 -5.8930 3.8822 3.8822 3.8822 3.8822 8.9965 8.9966 k = 0.1487 0.2576 0.3079 ( 1680 PWs) bands (ev): -5.9410 -5.9410 -5.9410 -5.9410 3.9332 3.9332 3.9332 3.9332 9.1037 9.1037 k = 0.1436 0.2487 0.3079 ( 1692 PWs) bands (ev): -5.9881 -5.9881 -5.9881 -5.9881 3.9827 3.9827 3.9827 3.9827 9.1713 9.1713 k = 0.1385 0.2398 0.3079 ( 1688 PWs) bands (ev): -6.0344 -6.0344 -6.0344 -6.0344 4.0303 4.0303 4.0303 4.0303 9.2179 9.2179 k = 0.1333 0.2309 0.3079 ( 1688 PWs) bands (ev): -6.0796 -6.0796 -6.0796 -6.0796 4.0758 4.0758 4.0758 4.0758 9.2584 9.2584 k = 0.1282 0.2221 0.3079 ( 1684 PWs) bands (ev): -6.1238 -6.1238 -6.1238 -6.1238 4.1190 4.1190 4.1190 4.1190 9.2998 9.2998 k = 0.1231 0.2132 0.3079 ( 1684 PWs) bands (ev): -6.1669 -6.1669 -6.1669 -6.1669 4.1596 4.1596 4.1596 4.1596 9.3450 9.3450 k = 0.1179 0.2043 0.3079 ( 1684 PWs) bands (ev): -6.2087 -6.2087 -6.2087 -6.2087 4.1975 4.1975 4.1975 4.1975 9.3955 9.3955 k = 0.1128 0.1954 0.3079 ( 1676 PWs) bands (ev): -6.2493 -6.2493 -6.2493 -6.2493 4.2327 4.2327 4.2327 4.2327 9.4518 9.4519 k = 0.1077 0.1865 0.3079 ( 1680 PWs) bands (ev): -6.2884 -6.2884 -6.2884 -6.2884 4.2651 4.2651 4.2651 4.2651 9.5141 9.5141 k = 0.1026 0.1776 0.3079 ( 1682 PWs) bands (ev): -6.3262 -6.3262 -6.3262 -6.3262 4.2947 4.2947 4.2947 4.2947 9.5823 9.5823 k = 0.0974 0.1688 0.3079 ( 1682 PWs) bands (ev): -6.3624 -6.3624 -6.3624 -6.3624 4.3215 4.3215 4.3215 4.3215 9.6561 9.6561 k = 0.0923 0.1599 0.3079 ( 1678 PWs) bands (ev): -6.3971 -6.3971 -6.3971 -6.3971 4.3456 4.3456 4.3456 4.3456 9.7351 9.7351 k = 0.0872 0.1510 0.3079 ( 1682 PWs) bands (ev): -6.4302 -6.4302 -6.4302 -6.4302 4.3672 4.3672 4.3672 4.3672 9.8187 9.8187 k = 0.0821 0.1421 0.3079 ( 1682 PWs) bands (ev): -6.4617 -6.4617 -6.4617 -6.4617 4.3863 4.3863 4.3863 4.3863 9.9065 9.9065 k = 0.0769 0.1332 0.3079 ( 1678 PWs) bands (ev): -6.4914 -6.4914 -6.4914 -6.4914 4.4032 4.4032 4.4032 4.4032 9.9976 9.9976 k = 0.0718 0.1244 0.3079 ( 1682 PWs) bands (ev): -6.5194 -6.5194 -6.5194 -6.5194 4.4179 4.4179 4.4179 4.4179 10.0912 10.0912 k = 0.0667 0.1155 0.3079 ( 1682 PWs) bands (ev): -6.5456 -6.5456 -6.5456 -6.5456 4.4307 4.4307 4.4307 4.4307 10.1865 10.1865 k = 0.0615 0.1066 0.3079 ( 1682 PWs) bands (ev): -6.5701 -6.5701 -6.5701 -6.5701 4.4416 4.4416 4.4416 4.4417 10.2824 10.2824 k = 0.0564 0.0977 0.3079 ( 1682 PWs) bands (ev): -6.5926 -6.5926 -6.5926 -6.5926 4.4510 4.4510 4.4510 4.4510 10.3778 10.3778 k = 0.0513 0.0888 0.3079 ( 1690 PWs) bands (ev): -6.6134 -6.6134 -6.6134 -6.6134 4.4589 4.4589 4.4589 4.4589 10.4717 10.4717 k = 0.0462 0.0799 0.3079 ( 1686 PWs) bands (ev): -6.6322 -6.6322 -6.6322 -6.6322 4.4656 4.4656 4.4656 4.4656 10.5626 10.5626 k = 0.0410 0.0711 0.3079 ( 1686 PWs) bands (ev): -6.6491 -6.6491 -6.6491 -6.6491 4.4711 4.4711 4.4711 4.4711 10.6493 10.6493 k = 0.0359 0.0622 0.3079 ( 1678 PWs) bands (ev): -6.6640 -6.6640 -6.6640 -6.6640 4.4757 4.4757 4.4757 4.4757 10.7305 10.7305 k = 0.0308 0.0533 0.3079 ( 1682 PWs) bands (ev): -6.6770 -6.6770 -6.6770 -6.6770 4.4794 4.4794 4.4794 4.4794 10.8045 10.8045 k = 0.0256 0.0444 0.3079 ( 1678 PWs) bands (ev): -6.6880 -6.6880 -6.6880 -6.6880 4.4823 4.4823 4.4823 4.4823 10.8702 10.8702 k = 0.0205 0.0355 0.3079 ( 1674 PWs) bands (ev): -6.6970 -6.6970 -6.6970 -6.6970 4.4846 4.4846 4.4846 4.4846 10.9261 10.9261 k = 0.0154 0.0266 0.3079 ( 1668 PWs) bands (ev): -6.7040 -6.7040 -6.7040 -6.7040 4.4863 4.4863 4.4863 4.4863 10.9710 10.9710 k = 0.0103 0.0178 0.3079 ( 1666 PWs) bands (ev): -6.7090 -6.7090 -6.7090 -6.7090 4.4874 4.4874 4.4874 4.4874 11.0039 11.0039 k = 0.0051 0.0089 0.3079 ( 1666 PWs) bands (ev): -6.7121 -6.7121 -6.7121 -6.7121 4.4881 4.4881 4.4881 4.4881 11.0240 11.0240 k = 0.0000 0.0000 0.3079 ( 1666 PWs) bands (ev): -6.7131 -6.7131 -6.7131 -6.7131 4.4883 4.4883 4.4883 4.4883 11.0307 11.0307 k = 0.5000 0.2887 0.3079 ( 1676 PWs) bands (ev): -4.9774 -4.9774 -4.9774 -4.9774 2.2727 2.2727 2.2727 2.2727 8.1047 8.1047 k = 0.5000 0.2887 0.2980 ( 1674 PWs) bands (ev): -4.9958 -4.9958 -4.9591 -4.9591 2.2336 2.2336 2.3153 2.3153 8.0183 8.0183 k = 0.5000 0.2887 0.2880 ( 1670 PWs) bands (ev): -5.0143 -5.0143 -4.9410 -4.9410 2.1980 2.1980 2.3615 2.3615 7.9304 7.9304 k = 0.5000 0.2887 0.2781 ( 1668 PWs) bands (ev): -5.0328 -5.0328 -4.9232 -4.9232 2.1659 2.1659 2.4111 2.4111 7.8415 7.8415 k = 0.5000 0.2887 0.2682 ( 1666 PWs) bands (ev): -5.0513 -5.0513 -4.9057 -4.9057 2.1373 2.1373 2.4641 2.4641 7.7518 7.7518 k = 0.5000 0.2887 0.2582 ( 1676 PWs) bands (ev): -5.0698 -5.0698 -4.8886 -4.8886 2.1121 2.1121 2.5205 2.5205 7.6617 7.6617 k = 0.5000 0.2887 0.2483 ( 1674 PWs) bands (ev): -5.0881 -5.0881 -4.8719 -4.8719 2.0903 2.0903 2.5803 2.5803 7.5713 7.5713 k = 0.5000 0.2887 0.2384 ( 1674 PWs) bands (ev): -5.1063 -5.1063 -4.8556 -4.8556 2.0719 2.0719 2.6433 2.6433 7.4810 7.4810 k = 0.5000 0.2887 0.2284 ( 1678 PWs) bands (ev): -5.1242 -5.1242 -4.8398 -4.8398 2.0566 2.0566 2.7096 2.7096 7.3909 7.3909 k = 0.5000 0.2887 0.2185 ( 1680 PWs) bands (ev): -5.1417 -5.1417 -4.8245 -4.8245 2.0445 2.0445 2.7789 2.7789 7.3012 7.3012 k = 0.5000 0.2887 0.2086 ( 1676 PWs) bands (ev): -5.1590 -5.1590 -4.8097 -4.8097 2.0355 2.0355 2.8512 2.8512 7.2121 7.2121 k = 0.5000 0.2887 0.1986 ( 1676 PWs) bands (ev): -5.1758 -5.1758 -4.7956 -4.7956 2.0293 2.0293 2.9263 2.9263 7.1240 7.1240 k = 0.5000 0.2887 0.1887 ( 1676 PWs) bands (ev): -5.1921 -5.1921 -4.7820 -4.7820 2.0258 2.0258 3.0041 3.0041 7.0369 7.0369 k = 0.5000 0.2887 0.1788 ( 1678 PWs) bands (ev): -5.2079 -5.2079 -4.7691 -4.7691 2.0250 2.0250 3.0844 3.0844 6.9511 6.9511 k = 0.5000 0.2887 0.1688 ( 1678 PWs) bands (ev): -5.2232 -5.2232 -4.7569 -4.7569 2.0265 2.0265 3.1671 3.1671 6.8671 6.8671 k = 0.5000 0.2887 0.1589 ( 1678 PWs) bands (ev): -5.2379 -5.2379 -4.7453 -4.7453 2.0302 2.0302 3.2518 3.2518 6.7849 6.7849 k = 0.5000 0.2887 0.1490 ( 1678 PWs) bands (ev): -5.2518 -5.2518 -4.7344 -4.7344 2.0358 2.0358 3.3383 3.3383 6.7050 6.7050 k = 0.5000 0.2887 0.1390 ( 1664 PWs) bands (ev): -5.2650 -5.2650 -4.7242 -4.7242 2.0432 2.0432 3.4263 3.4263 6.6276 6.6276 k = 0.5000 0.2887 0.1291 ( 1664 PWs) bands (ev): -5.2776 -5.2776 -4.7147 -4.7147 2.0520 2.0520 3.5154 3.5154 6.5532 6.5532 k = 0.5000 0.2887 0.1192 ( 1664 PWs) bands (ev): -5.2893 -5.2893 -4.7059 -4.7059 2.0619 2.0619 3.6051 3.6051 6.4820 6.4820 k = 0.5000 0.2887 0.1093 ( 1664 PWs) bands (ev): -5.3003 -5.3003 -4.6978 -4.6978 2.0726 2.0726 3.6948 3.6948 6.4145 6.4145 k = 0.5000 0.2887 0.0993 ( 1656 PWs) bands (ev): -5.3103 -5.3103 -4.6905 -4.6905 2.0840 2.0840 3.7838 3.7838 6.3511 6.3511 k = 0.5000 0.2887 0.0894 ( 1652 PWs) bands (ev): -5.3196 -5.3196 -4.6838 -4.6838 2.0955 2.0955 3.8714 3.8714 6.2921 6.2921 k = 0.5000 0.2887 0.0795 ( 1648 PWs) bands (ev): -5.3279 -5.3279 -4.6779 -4.6779 2.1069 2.1069 3.9566 3.9566 6.2380 6.2380 k = 0.5000 0.2887 0.0695 ( 1652 PWs) bands (ev): -5.3353 -5.3353 -4.6726 -4.6726 2.1180 2.1180 4.0380 4.0380 6.1892 6.1892 k = 0.5000 0.2887 0.0596 ( 1652 PWs) bands (ev): -5.3418 -5.3418 -4.6681 -4.6681 2.1282 2.1282 4.1144 4.1144 6.1459 6.1459 k = 0.5000 0.2887 0.0497 ( 1652 PWs) bands (ev): -5.3473 -5.3473 -4.6643 -4.6643 2.1375 2.1375 4.1840 4.1840 6.1087 6.1087 k = 0.5000 0.2887 0.0397 ( 1646 PWs) bands (ev): -5.3518 -5.3518 -4.6612 -4.6612 2.1455 2.1455 4.2449 4.2449 6.0777 6.0777 k = 0.5000 0.2887 0.0298 ( 1654 PWs) bands (ev): -5.3553 -5.3553 -4.6588 -4.6588 2.1520 2.1520 4.2952 4.2952 6.0534 6.0534 k = 0.5000 0.2887 0.0199 ( 1654 PWs) bands (ev): -5.3578 -5.3578 -4.6571 -4.6571 2.1567 2.1567 4.3329 4.3329 6.0358 6.0358 k = 0.5000 0.2887 0.0099 ( 1658 PWs) bands (ev): -5.3594 -5.3594 -4.6561 -4.6561 2.1597 2.1597 4.3563 4.3563 6.0252 6.0252 k = 0.5000 0.2887-0.0000 ( 1654 PWs) bands (ev): -5.3599 -5.3599 -4.6557 -4.6557 2.1606 2.1606 4.3643 4.3643 6.0216 6.0216 k = 0.3333 0.5774-0.0000 ( 1650 PWs) bands (ev): -4.7676 -4.7676 -4.7676 -4.7676 2.7493 2.7493 4.8058 4.8058 4.8058 4.8058 k = 0.3333 0.5774 0.0099 ( 1650 PWs) bands (ev): -4.7675 -4.7675 -4.7675 -4.7675 2.7507 2.7507 4.8008 4.8008 4.8008 4.8008 k = 0.3333 0.5774 0.0199 ( 1656 PWs) bands (ev): -4.7672 -4.7672 -4.7672 -4.7672 2.7549 2.7549 4.7860 4.7860 4.7860 4.7860 k = 0.3333 0.5774 0.0298 ( 1662 PWs) bands (ev): -4.7666 -4.7666 -4.7666 -4.7666 2.7620 2.7620 4.7621 4.7621 4.7621 4.7621 k = 0.3333 0.5774 0.0397 ( 1668 PWs) bands (ev): -4.7659 -4.7659 -4.7659 -4.7659 2.7719 2.7719 4.7299 4.7299 4.7299 4.7299 k = 0.3333 0.5774 0.0497 ( 1668 PWs) bands (ev): -4.7649 -4.7649 -4.7649 -4.7649 2.7846 2.7846 4.6904 4.6904 4.6904 4.6904 k = 0.3333 0.5774 0.0596 ( 1668 PWs) bands (ev): -4.7637 -4.7637 -4.7637 -4.7637 2.8001 2.8001 4.6450 4.6450 4.6450 4.6450 k = 0.3333 0.5774 0.0695 ( 1668 PWs) bands (ev): -4.7623 -4.7623 -4.7623 -4.7623 2.8185 2.8185 4.5947 4.5947 4.5947 4.5947 k = 0.3333 0.5774 0.0795 ( 1668 PWs) bands (ev): -4.7607 -4.7607 -4.7607 -4.7607 2.8397 2.8397 4.5408 4.5408 4.5408 4.5408 k = 0.3333 0.5774 0.0894 ( 1668 PWs) bands (ev): -4.7589 -4.7589 -4.7589 -4.7589 2.8637 2.8637 4.4842 4.4842 4.4842 4.4842 k = 0.3333 0.5774 0.0993 ( 1668 PWs) bands (ev): -4.7570 -4.7570 -4.7570 -4.7570 2.8905 2.8905 4.4260 4.4260 4.4260 4.4260 k = 0.3333 0.5774 0.1093 ( 1668 PWs) bands (ev): -4.7550 -4.7550 -4.7550 -4.7550 2.9202 2.9202 4.3669 4.3669 4.3669 4.3669 k = 0.3333 0.5774 0.1192 ( 1674 PWs) bands (ev): -4.7529 -4.7529 -4.7529 -4.7529 2.9526 2.9526 4.3078 4.3078 4.3078 4.3078 k = 0.3333 0.5774 0.1291 ( 1671 PWs) bands (ev): -4.7507 -4.7507 -4.7507 -4.7507 2.9879 2.9879 4.2491 4.2491 4.2491 4.2491 k = 0.3333 0.5774 0.1390 ( 1671 PWs) bands (ev): -4.7485 -4.7485 -4.7485 -4.7485 3.0260 3.0260 4.1916 4.1916 4.1916 4.1916 k = 0.3333 0.5774 0.1490 ( 1674 PWs) bands (ev): -4.7462 -4.7462 -4.7462 -4.7462 3.0669 3.0669 4.1355 4.1355 4.1355 4.1355 k = 0.3333 0.5774 0.1589 ( 1671 PWs) bands (ev): -4.7438 -4.7438 -4.7438 -4.7438 3.1107 3.1107 4.0814 4.0814 4.0814 4.0814 k = 0.3333 0.5774 0.1688 ( 1671 PWs) bands (ev): -4.7415 -4.7415 -4.7415 -4.7415 3.1572 3.1572 4.0295 4.0295 4.0295 4.0295 k = 0.3333 0.5774 0.1788 ( 1659 PWs) bands (ev): -4.7392 -4.7392 -4.7392 -4.7392 3.2065 3.2065 3.9802 3.9802 3.9802 3.9802 k = 0.3333 0.5774 0.1887 ( 1671 PWs) bands (ev): -4.7370 -4.7370 -4.7370 -4.7370 3.2587 3.2587 3.9338 3.9338 3.9338 3.9338 k = 0.3333 0.5774 0.1986 ( 1671 PWs) bands (ev): -4.7349 -4.7349 -4.7349 -4.7349 3.3137 3.3137 3.8903 3.8903 3.8903 3.8903 k = 0.3333 0.5774 0.2086 ( 1665 PWs) bands (ev): -4.7328 -4.7328 -4.7328 -4.7328 3.3714 3.3714 3.8501 3.8501 3.8501 3.8501 k = 0.3333 0.5774 0.2185 ( 1665 PWs) bands (ev): -4.7308 -4.7308 -4.7308 -4.7308 3.4320 3.4320 3.8133 3.8133 3.8133 3.8133 k = 0.3333 0.5774 0.2284 ( 1665 PWs) bands (ev): -4.7291 -4.7291 -4.7291 -4.7291 3.4954 3.4954 3.7800 3.7800 3.7800 3.7800 k = 0.3333 0.5774 0.2384 ( 1674 PWs) bands (ev): -4.7275 -4.7275 -4.7275 -4.7275 3.5615 3.5615 3.7504 3.7504 3.7504 3.7504 k = 0.3333 0.5774 0.2483 ( 1674 PWs) bands (ev): -4.7260 -4.7260 -4.7260 -4.7260 3.6305 3.6305 3.7245 3.7245 3.7245 3.7245 k = 0.3333 0.5774 0.2582 ( 1668 PWs) bands (ev): -4.7248 -4.7248 -4.7248 -4.7248 3.7022 3.7022 3.7025 3.7025 3.7025 3.7025 k = 0.3333 0.5774 0.2682 ( 1674 PWs) bands (ev): -4.7238 -4.7238 -4.7238 -4.7238 3.6843 3.6843 3.6843 3.6843 3.7767 3.7767 k = 0.3333 0.5774 0.2781 ( 1674 PWs) bands (ev): -4.7229 -4.7229 -4.7229 -4.7229 3.6702 3.6702 3.6702 3.6702 3.8540 3.8540 k = 0.3333 0.5774 0.2880 ( 1677 PWs) bands (ev): -4.7224 -4.7224 -4.7224 -4.7224 3.6601 3.6601 3.6601 3.6601 3.9340 3.9341 k = 0.3333 0.5774 0.2980 ( 1692 PWs) bands (ev): -4.7221 -4.7221 -4.7221 -4.7221 3.6540 3.6540 3.6540 3.6540 4.0169 4.0169 k = 0.3333 0.5774 0.3079 ( 1692 PWs) bands (ev): -4.7220 -4.7220 -4.7220 -4.7220 3.6519 3.6519 3.6519 3.6519 4.1024 4.1024 Writing output data file H2.save init_run : 0.03s CPU 0.12s WALL ( 1 calls) electrons : 17.05s CPU 17.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.04s CPU 17.62s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 412 calls) cegterg : 13.82s CPU 14.20s WALL ( 415 calls) Called by sum_band: Called by *egterg: h_psi : 7.95s CPU 7.87s WALL ( 5660 calls) s_psi : 0.01s CPU 0.02s WALL ( 5660 calls) g_psi : 0.03s CPU 0.02s WALL ( 4833 calls) cdiaghg : 5.66s CPU 6.09s WALL ( 5245 calls) cegterg:over : 0.35s CPU 0.43s WALL ( 4833 calls) cegterg:upda : 0.30s CPU 0.32s WALL ( 4833 calls) cegterg:last : 0.21s CPU 0.17s WALL ( 1230 calls) cdiaghg:chol : 0.38s CPU 0.41s WALL ( 5245 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 5245 calls) cdiaghg:para : 0.46s CPU 0.52s WALL ( 10490 calls) Called by h_psi: h_psi:vloc : 7.78s CPU 7.71s WALL ( 5660 calls) h_psi:vnl : 0.16s CPU 0.14s WALL ( 5660 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 5660 calls) General routines calbec : 0.13s CPU 0.10s WALL ( 5660 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.43s CPU 7.33s WALL ( 149532 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.10s WALL ( 824 calls) Parallel routines fft_scatter : 3.27s CPU 3.25s WALL ( 149554 calls) PWSCF : 20.52s CPU 29.11s WALL This run was terminated on: 19:55:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=