Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:38 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 33 27 8 677 510 84 Max 34 28 9 680 516 87 Sum 1201 1003 301 24415 18489 3075 bravais-lattice index = 14 lattice parameter (alat) = 8.8817 a.u. unit-cell volume = 438.9366 (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)= 8.881712 celldm(2)= 1.000000 celldm(3)= 0.723404 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 0.723404 ) 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 1.382353 ) 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( -0.3617021 ) 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= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0128205 0.0074019 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0256410 0.0148039 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0512821 0.0296077 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0641026 0.0370096 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0897436 0.0518135 -0.0000000), wk = 0.0027473 k( 9) = ( 0.1025641 0.0592154 -0.0000000), wk = 0.0027473 k( 10) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1282051 0.0740193 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1410256 0.0814212 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1794872 0.1036270 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0027473 k( 17) = ( 0.2051282 0.1184308 -0.0000000), wk = 0.0027473 k( 18) = ( 0.2179487 0.1258328 -0.0000000), wk = 0.0027473 k( 19) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0027473 k( 20) = ( 0.2435897 0.1406366 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2564103 0.1480385 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2820513 0.1628424 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2948718 0.1702443 -0.0000000), wk = 0.0027473 k( 25) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0027473 k( 26) = ( 0.3205128 0.1850482 -0.0000000), wk = 0.0027473 k( 27) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027473 k( 28) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0027473 k( 29) = ( 0.3589744 0.2072539 -0.0000000), wk = 0.0027473 k( 30) = ( 0.3717949 0.2146559 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3974359 0.2294597 -0.0000000), wk = 0.0027473 k( 33) = ( 0.4102564 0.2368616 -0.0000000), wk = 0.0027473 k( 34) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0027473 k( 35) = ( 0.4358974 0.2516655 -0.0000000), wk = 0.0027473 k( 36) = ( 0.4487179 0.2590674 -0.0000000), wk = 0.0027473 k( 37) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0027473 k( 38) = ( 0.4743590 0.2738713 -0.0000000), wk = 0.0027473 k( 39) = ( 0.4871795 0.2812732 -0.0000000), wk = 0.0027473 k( 40) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4927536 0.3012262 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4855073 0.3137773 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4782609 0.3263284 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4710145 0.3388795 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4637681 0.3514306 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4565217 0.3639817 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4492754 0.3765328 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4420290 0.3890839 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4347826 0.4016350 -0.0000000), wk = 0.0027473 k( 51) = ( 0.4275362 0.4141861 -0.0000000), wk = 0.0027473 k( 52) = ( 0.4202899 0.4267372 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4130435 0.4392882 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4057971 0.4518393 -0.0000000), wk = 0.0027473 k( 55) = ( 0.3985507 0.4643904 -0.0000000), wk = 0.0027473 k( 56) = ( 0.3913044 0.4769415 -0.0000000), wk = 0.0027473 k( 57) = ( 0.3840580 0.4894926 -0.0000000), wk = 0.0027473 k( 58) = ( 0.3768116 0.5020437 -0.0000000), wk = 0.0027473 k( 59) = ( 0.3695652 0.5145948 -0.0000000), wk = 0.0027473 k( 60) = ( 0.3623188 0.5271459 -0.0000000), wk = 0.0027473 k( 61) = ( 0.3550725 0.5396970 -0.0000000), wk = 0.0027473 k( 62) = ( 0.3478261 0.5522481 -0.0000000), wk = 0.0027473 k( 63) = ( 0.3405797 0.5647992 -0.0000000), wk = 0.0027473 k( 64) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 65) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 66) = ( 0.3259259 0.5645203 -0.0000000), wk = 0.0027473 k( 67) = ( 0.3185185 0.5516903 -0.0000000), wk = 0.0027473 k( 68) = ( 0.3111111 0.5388602 -0.0000000), wk = 0.0027473 k( 69) = ( 0.3037037 0.5260302 -0.0000000), wk = 0.0027473 k( 70) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0027473 k( 71) = ( 0.2888889 0.5003702 -0.0000000), wk = 0.0027473 k( 72) = ( 0.2814815 0.4875402 -0.0000000), wk = 0.0027473 k( 73) = ( 0.2740741 0.4747102 -0.0000000), wk = 0.0027473 k( 74) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0027473 k( 75) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0027473 k( 76) = ( 0.2518518 0.4362202 -0.0000000), wk = 0.0027473 k( 77) = ( 0.2444444 0.4233902 -0.0000000), wk = 0.0027473 k( 78) = ( 0.2370370 0.4105602 -0.0000000), wk = 0.0027473 k( 79) = ( 0.2296296 0.3977302 -0.0000000), wk = 0.0027473 k( 80) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0027473 k( 81) = ( 0.2148148 0.3720702 -0.0000000), wk = 0.0027473 k( 82) = ( 0.2074074 0.3592402 -0.0000000), wk = 0.0027473 k( 83) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0027473 k( 84) = ( 0.1925926 0.3335802 -0.0000000), wk = 0.0027473 k( 85) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0027473 k( 86) = ( 0.1777778 0.3079201 -0.0000000), wk = 0.0027473 k( 87) = ( 0.1703704 0.2950901 -0.0000000), wk = 0.0027473 k( 88) = ( 0.1629630 0.2822601 -0.0000000), wk = 0.0027473 k( 89) = ( 0.1555556 0.2694301 -0.0000000), wk = 0.0027473 k( 90) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0027473 k( 91) = ( 0.1407407 0.2437701 -0.0000000), wk = 0.0027473 k( 92) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0027473 k( 93) = ( 0.1259259 0.2181101 -0.0000000), wk = 0.0027473 k( 94) = ( 0.1185185 0.2052801 -0.0000000), wk = 0.0027473 k( 95) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0027473 k( 96) = ( 0.1037037 0.1796201 -0.0000000), wk = 0.0027473 k( 97) = ( 0.0962963 0.1667901 -0.0000000), wk = 0.0027473 k( 98) = ( 0.0888889 0.1539601 -0.0000000), wk = 0.0027473 k( 99) = ( 0.0814815 0.1411301 -0.0000000), wk = 0.0027473 k( 100) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0027473 k( 101) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0027473 k( 102) = ( 0.0592593 0.1026400 -0.0000000), wk = 0.0027473 k( 103) = ( 0.0518518 0.0898100 -0.0000000), wk = 0.0027473 k( 104) = ( 0.0444444 0.0769800 -0.0000000), wk = 0.0027473 k( 105) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0027473 k( 106) = ( 0.0296296 0.0513200 -0.0000000), wk = 0.0027473 k( 107) = ( 0.0222222 0.0384900 -0.0000000), wk = 0.0027473 k( 108) = ( 0.0148148 0.0256600 -0.0000000), wk = 0.0027473 k( 109) = ( 0.0074074 0.0128300 -0.0000000), wk = 0.0027473 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 112) = ( 0.0000000 0.0000000 0.0147059), wk = 0.0027473 k( 113) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0027473 k( 114) = ( 0.0000000 0.0000000 0.0441176), wk = 0.0027473 k( 115) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0027473 k( 116) = ( 0.0000000 0.0000000 0.0735294), wk = 0.0027473 k( 117) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0027473 k( 118) = ( 0.0000000 0.0000000 0.1029412), wk = 0.0027473 k( 119) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0027473 k( 120) = ( 0.0000000 0.0000000 0.1323529), wk = 0.0027473 k( 121) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0027473 k( 122) = ( 0.0000000 0.0000000 0.1617647), wk = 0.0027473 k( 123) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0027473 k( 124) = ( 0.0000000 0.0000000 0.1911765), wk = 0.0027473 k( 125) = ( 0.0000000 0.0000000 0.2058824), wk = 0.0027473 k( 126) = ( 0.0000000 0.0000000 0.2205882), wk = 0.0027473 k( 127) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0027473 k( 128) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027473 k( 129) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0027473 k( 130) = ( 0.0000000 0.0000000 0.2794118), wk = 0.0027473 k( 131) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0027473 k( 132) = ( 0.0000000 0.0000000 0.3088235), wk = 0.0027473 k( 133) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0027473 k( 134) = ( 0.0000000 0.0000000 0.3382353), wk = 0.0027473 k( 135) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0027473 k( 136) = ( 0.0000000 0.0000000 0.3676471), wk = 0.0027473 k( 137) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0027473 k( 138) = ( 0.0000000 0.0000000 0.3970588), wk = 0.0027473 k( 139) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.4264706), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.4558823), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.4852941), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.5147059), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.5294118), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.5441176), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.5588235), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.5735294), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.5882353), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.6029412), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.6176471), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.6323529), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.6470588), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.6617647), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.6764706), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.6911765), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.6911765), wk = 0.0027473 k( 160) = ( 0.0128205 0.0074019 0.6911765), wk = 0.0027473 k( 161) = ( 0.0256410 0.0148039 0.6911765), wk = 0.0027473 k( 162) = ( 0.0384615 0.0222058 0.6911765), wk = 0.0027473 k( 163) = ( 0.0512821 0.0296077 0.6911765), wk = 0.0027473 k( 164) = ( 0.0641026 0.0370096 0.6911765), wk = 0.0027473 k( 165) = ( 0.0769231 0.0444116 0.6911765), wk = 0.0027473 k( 166) = ( 0.0897436 0.0518135 0.6911765), wk = 0.0027473 k( 167) = ( 0.1025641 0.0592154 0.6911765), wk = 0.0027473 k( 168) = ( 0.1153846 0.0666173 0.6911765), wk = 0.0027473 k( 169) = ( 0.1282051 0.0740193 0.6911765), wk = 0.0027473 k( 170) = ( 0.1410256 0.0814212 0.6911765), wk = 0.0027473 k( 171) = ( 0.1538461 0.0888231 0.6911765), wk = 0.0027473 k( 172) = ( 0.1666667 0.0962250 0.6911765), wk = 0.0027473 k( 173) = ( 0.1794872 0.1036270 0.6911765), wk = 0.0027473 k( 174) = ( 0.1923077 0.1110289 0.6911765), wk = 0.0027473 k( 175) = ( 0.2051282 0.1184308 0.6911765), wk = 0.0027473 k( 176) = ( 0.2179487 0.1258328 0.6911765), wk = 0.0027473 k( 177) = ( 0.2307692 0.1332347 0.6911765), wk = 0.0027473 k( 178) = ( 0.2435897 0.1406366 0.6911765), wk = 0.0027473 k( 179) = ( 0.2564103 0.1480385 0.6911765), wk = 0.0027473 k( 180) = ( 0.2692308 0.1554405 0.6911765), wk = 0.0027473 k( 181) = ( 0.2820513 0.1628424 0.6911765), wk = 0.0027473 k( 182) = ( 0.2948718 0.1702443 0.6911765), wk = 0.0027473 k( 183) = ( 0.3076923 0.1776462 0.6911765), wk = 0.0027473 k( 184) = ( 0.3205128 0.1850482 0.6911765), wk = 0.0027473 k( 185) = ( 0.3333333 0.1924501 0.6911765), wk = 0.0027473 k( 186) = ( 0.3461538 0.1998520 0.6911765), wk = 0.0027473 k( 187) = ( 0.3589744 0.2072539 0.6911765), wk = 0.0027473 k( 188) = ( 0.3717949 0.2146559 0.6911765), wk = 0.0027473 k( 189) = ( 0.3846154 0.2220578 0.6911765), wk = 0.0027473 k( 190) = ( 0.3974359 0.2294597 0.6911765), wk = 0.0027473 k( 191) = ( 0.4102564 0.2368616 0.6911765), wk = 0.0027473 k( 192) = ( 0.4230769 0.2442636 0.6911765), wk = 0.0027473 k( 193) = ( 0.4358974 0.2516655 0.6911765), wk = 0.0027473 k( 194) = ( 0.4487179 0.2590674 0.6911765), wk = 0.0027473 k( 195) = ( 0.4615385 0.2664694 0.6911765), wk = 0.0027473 k( 196) = ( 0.4743590 0.2738713 0.6911765), wk = 0.0027473 k( 197) = ( 0.4871795 0.2812732 0.6911765), wk = 0.0027473 k( 198) = ( 0.5000000 0.2886751 0.6911765), wk = 0.0027473 k( 199) = ( 0.5000000 0.2886751 0.6911765), wk = 0.0027473 k( 200) = ( 0.4927536 0.3012262 0.6911765), wk = 0.0027473 k( 201) = ( 0.4855073 0.3137773 0.6911765), wk = 0.0027473 k( 202) = ( 0.4782609 0.3263284 0.6911765), wk = 0.0027473 k( 203) = ( 0.4710145 0.3388795 0.6911765), wk = 0.0027473 k( 204) = ( 0.4637681 0.3514306 0.6911765), wk = 0.0027473 k( 205) = ( 0.4565217 0.3639817 0.6911765), wk = 0.0027473 k( 206) = ( 0.4492754 0.3765328 0.6911765), wk = 0.0027473 k( 207) = ( 0.4420290 0.3890839 0.6911765), wk = 0.0027473 k( 208) = ( 0.4347826 0.4016350 0.6911765), wk = 0.0027473 k( 209) = ( 0.4275362 0.4141861 0.6911765), wk = 0.0027473 k( 210) = ( 0.4202899 0.4267372 0.6911765), wk = 0.0027473 k( 211) = ( 0.4130435 0.4392882 0.6911765), wk = 0.0027473 k( 212) = ( 0.4057971 0.4518393 0.6911765), wk = 0.0027473 k( 213) = ( 0.3985507 0.4643904 0.6911765), wk = 0.0027473 k( 214) = ( 0.3913044 0.4769415 0.6911765), wk = 0.0027473 k( 215) = ( 0.3840580 0.4894926 0.6911765), wk = 0.0027473 k( 216) = ( 0.3768116 0.5020437 0.6911765), wk = 0.0027473 k( 217) = ( 0.3695652 0.5145948 0.6911765), wk = 0.0027473 k( 218) = ( 0.3623188 0.5271459 0.6911765), wk = 0.0027473 k( 219) = ( 0.3550725 0.5396970 0.6911765), wk = 0.0027473 k( 220) = ( 0.3478261 0.5522481 0.6911765), wk = 0.0027473 k( 221) = ( 0.3405797 0.5647992 0.6911765), wk = 0.0027473 k( 222) = ( 0.3333333 0.5773503 0.6911765), wk = 0.0027473 k( 223) = ( 0.3333333 0.5773503 0.6911765), wk = 0.0027473 k( 224) = ( 0.3259259 0.5645203 0.6911765), wk = 0.0027473 k( 225) = ( 0.3185185 0.5516903 0.6911765), wk = 0.0027473 k( 226) = ( 0.3111111 0.5388602 0.6911765), wk = 0.0027473 k( 227) = ( 0.3037037 0.5260302 0.6911765), wk = 0.0027473 k( 228) = ( 0.2962963 0.5132002 0.6911765), wk = 0.0027473 k( 229) = ( 0.2888889 0.5003702 0.6911765), wk = 0.0027473 k( 230) = ( 0.2814815 0.4875402 0.6911765), wk = 0.0027473 k( 231) = ( 0.2740741 0.4747102 0.6911765), wk = 0.0027473 k( 232) = ( 0.2666667 0.4618802 0.6911765), wk = 0.0027473 k( 233) = ( 0.2592593 0.4490502 0.6911765), wk = 0.0027473 k( 234) = ( 0.2518518 0.4362202 0.6911765), wk = 0.0027473 k( 235) = ( 0.2444444 0.4233902 0.6911765), wk = 0.0027473 k( 236) = ( 0.2370370 0.4105602 0.6911765), wk = 0.0027473 k( 237) = ( 0.2296296 0.3977302 0.6911765), wk = 0.0027473 k( 238) = ( 0.2222222 0.3849002 0.6911765), wk = 0.0027473 k( 239) = ( 0.2148148 0.3720702 0.6911765), wk = 0.0027473 k( 240) = ( 0.2074074 0.3592402 0.6911765), wk = 0.0027473 k( 241) = ( 0.2000000 0.3464102 0.6911765), wk = 0.0027473 k( 242) = ( 0.1925926 0.3335802 0.6911765), wk = 0.0027473 k( 243) = ( 0.1851852 0.3207502 0.6911765), wk = 0.0027473 k( 244) = ( 0.1777778 0.3079201 0.6911765), wk = 0.0027473 k( 245) = ( 0.1703704 0.2950901 0.6911765), wk = 0.0027473 k( 246) = ( 0.1629630 0.2822601 0.6911765), wk = 0.0027473 k( 247) = ( 0.1555556 0.2694301 0.6911765), wk = 0.0027473 k( 248) = ( 0.1481482 0.2566001 0.6911765), wk = 0.0027473 k( 249) = ( 0.1407407 0.2437701 0.6911765), wk = 0.0027473 k( 250) = ( 0.1333333 0.2309401 0.6911765), wk = 0.0027473 k( 251) = ( 0.1259259 0.2181101 0.6911765), wk = 0.0027473 k( 252) = ( 0.1185185 0.2052801 0.6911765), wk = 0.0027473 k( 253) = ( 0.1111111 0.1924501 0.6911765), wk = 0.0027473 k( 254) = ( 0.1037037 0.1796201 0.6911765), wk = 0.0027473 k( 255) = ( 0.0962963 0.1667901 0.6911765), wk = 0.0027473 k( 256) = ( 0.0888889 0.1539601 0.6911765), wk = 0.0027473 k( 257) = ( 0.0814815 0.1411301 0.6911765), wk = 0.0027473 k( 258) = ( 0.0740741 0.1283001 0.6911765), wk = 0.0027473 k( 259) = ( 0.0666667 0.1154701 0.6911765), wk = 0.0027473 k( 260) = ( 0.0592593 0.1026400 0.6911765), wk = 0.0027473 k( 261) = ( 0.0518518 0.0898100 0.6911765), wk = 0.0027473 k( 262) = ( 0.0444444 0.0769800 0.6911765), wk = 0.0027473 k( 263) = ( 0.0370370 0.0641500 0.6911765), wk = 0.0027473 k( 264) = ( 0.0296296 0.0513200 0.6911765), wk = 0.0027473 k( 265) = ( 0.0222222 0.0384900 0.6911765), wk = 0.0027473 k( 266) = ( 0.0148148 0.0256600 0.6911765), wk = 0.0027473 k( 267) = ( 0.0074074 0.0128300 0.6911765), wk = 0.0027473 k( 268) = ( 0.0000000 0.0000000 0.6911765), wk = 0.0027473 k( 269) = ( 0.5000000 0.2886751 0.6911765), wk = 0.0027473 k( 270) = ( 0.5000000 0.2886751 0.6764706), wk = 0.0027473 k( 271) = ( 0.5000000 0.2886751 0.6617647), wk = 0.0027473 k( 272) = ( 0.5000000 0.2886751 0.6470588), wk = 0.0027473 k( 273) = ( 0.5000000 0.2886751 0.6323529), wk = 0.0027473 k( 274) = ( 0.5000000 0.2886751 0.6176471), wk = 0.0027473 k( 275) = ( 0.5000000 0.2886751 0.6029412), wk = 0.0027473 k( 276) = ( 0.5000000 0.2886751 0.5882353), wk = 0.0027473 k( 277) = ( 0.5000000 0.2886751 0.5735294), wk = 0.0027473 k( 278) = ( 0.5000000 0.2886751 0.5588235), wk = 0.0027473 k( 279) = ( 0.5000000 0.2886751 0.5441176), wk = 0.0027473 k( 280) = ( 0.5000000 0.2886751 0.5294118), wk = 0.0027473 k( 281) = ( 0.5000000 0.2886751 0.5147059), wk = 0.0027473 k( 282) = ( 0.5000000 0.2886751 0.5000000), wk = 0.0027473 k( 283) = ( 0.5000000 0.2886751 0.4852941), wk = 0.0027473 k( 284) = ( 0.5000000 0.2886751 0.4705882), wk = 0.0027473 k( 285) = ( 0.5000000 0.2886751 0.4558823), wk = 0.0027473 k( 286) = ( 0.5000000 0.2886751 0.4411765), wk = 0.0027473 k( 287) = ( 0.5000000 0.2886751 0.4264706), wk = 0.0027473 k( 288) = ( 0.5000000 0.2886751 0.4117647), wk = 0.0027473 k( 289) = ( 0.5000000 0.2886751 0.3970588), wk = 0.0027473 k( 290) = ( 0.5000000 0.2886751 0.3823529), wk = 0.0027473 k( 291) = ( 0.5000000 0.2886751 0.3676471), wk = 0.0027473 k( 292) = ( 0.5000000 0.2886751 0.3529412), wk = 0.0027473 k( 293) = ( 0.5000000 0.2886751 0.3382353), wk = 0.0027473 k( 294) = ( 0.5000000 0.2886751 0.3235294), wk = 0.0027473 k( 295) = ( 0.5000000 0.2886751 0.3088235), wk = 0.0027473 k( 296) = ( 0.5000000 0.2886751 0.2941177), wk = 0.0027473 k( 297) = ( 0.5000000 0.2886751 0.2794118), wk = 0.0027473 k( 298) = ( 0.5000000 0.2886751 0.2647059), wk = 0.0027473 k( 299) = ( 0.5000000 0.2886751 0.2500000), wk = 0.0027473 k( 300) = ( 0.5000000 0.2886751 0.2352941), wk = 0.0027473 k( 301) = ( 0.5000000 0.2886751 0.2205882), wk = 0.0027473 k( 302) = ( 0.5000000 0.2886751 0.2058824), wk = 0.0027473 k( 303) = ( 0.5000000 0.2886751 0.1911765), wk = 0.0027473 k( 304) = ( 0.5000000 0.2886751 0.1764706), wk = 0.0027473 k( 305) = ( 0.5000000 0.2886751 0.1617647), wk = 0.0027473 k( 306) = ( 0.5000000 0.2886751 0.1470588), wk = 0.0027473 k( 307) = ( 0.5000000 0.2886751 0.1323529), wk = 0.0027473 k( 308) = ( 0.5000000 0.2886751 0.1176471), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.1029412), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.0882353), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.0735294), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.0588235), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.0441176), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.0294118), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.0147059), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 317) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 318) = ( 0.3333333 0.5773503 0.0147059), wk = 0.0027473 k( 319) = ( 0.3333333 0.5773503 0.0294118), wk = 0.0027473 k( 320) = ( 0.3333333 0.5773503 0.0441176), wk = 0.0027473 k( 321) = ( 0.3333333 0.5773503 0.0588235), wk = 0.0027473 k( 322) = ( 0.3333333 0.5773503 0.0735294), wk = 0.0027473 k( 323) = ( 0.3333333 0.5773503 0.0882353), wk = 0.0027473 k( 324) = ( 0.3333333 0.5773503 0.1029412), wk = 0.0027473 k( 325) = ( 0.3333333 0.5773503 0.1176471), wk = 0.0027473 k( 326) = ( 0.3333333 0.5773503 0.1323529), wk = 0.0027473 k( 327) = ( 0.3333333 0.5773503 0.1470588), wk = 0.0027473 k( 328) = ( 0.3333333 0.5773503 0.1617647), wk = 0.0027473 k( 329) = ( 0.3333333 0.5773503 0.1764706), wk = 0.0027473 k( 330) = ( 0.3333333 0.5773503 0.1911765), wk = 0.0027473 k( 331) = ( 0.3333333 0.5773503 0.2058824), wk = 0.0027473 k( 332) = ( 0.3333333 0.5773503 0.2205882), wk = 0.0027473 k( 333) = ( 0.3333333 0.5773503 0.2352941), wk = 0.0027473 k( 334) = ( 0.3333333 0.5773503 0.2500000), wk = 0.0027473 k( 335) = ( 0.3333333 0.5773503 0.2647059), wk = 0.0027473 k( 336) = ( 0.3333333 0.5773503 0.2794118), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 0.2941177), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.3088235), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.3235294), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.3382353), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.3529412), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.3676471), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.3823529), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.3970588), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.4117647), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.4264706), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.4411765), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.4558823), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.4705882), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.4852941), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.5000000), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.5147059), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.5294118), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.5441176), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.5588235), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.5735294), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.5882353), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.6029412), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.6176471), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.6323529), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.6470588), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.6617647), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.6764706), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.6911765), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0128205 0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0256410 0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0027473 k( 5) = ( 0.0512821 0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0641026 0.0000000 0.0000000), wk = 0.0027473 k( 7) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0897436 -0.0000000 0.0000000), wk = 0.0027473 k( 9) = ( 0.1025641 0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.1153846 -0.0000000 0.0000000), wk = 0.0027473 k( 11) = ( 0.1282051 0.0000000 0.0000000), wk = 0.0027473 k( 12) = ( 0.1410256 0.0000000 0.0000000), wk = 0.0027473 k( 13) = ( 0.1538461 -0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0027473 k( 15) = ( 0.1794872 -0.0000000 0.0000000), wk = 0.0027473 k( 16) = ( 0.1923077 0.0000000 0.0000000), wk = 0.0027473 k( 17) = ( 0.2051282 0.0000000 0.0000000), wk = 0.0027473 k( 18) = ( 0.2179487 0.0000000 0.0000000), wk = 0.0027473 k( 19) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0027473 k( 20) = ( 0.2435897 -0.0000000 0.0000000), wk = 0.0027473 k( 21) = ( 0.2564103 0.0000000 0.0000000), wk = 0.0027473 k( 22) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0027473 k( 23) = ( 0.2820513 0.0000000 0.0000000), wk = 0.0027473 k( 24) = ( 0.2948718 -0.0000000 0.0000000), wk = 0.0027473 k( 25) = ( 0.3076923 -0.0000000 -0.0000000), wk = 0.0027473 k( 26) = ( 0.3205128 -0.0000000 -0.0000000), wk = 0.0027473 k( 27) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0027473 k( 28) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0027473 k( 29) = ( 0.3589744 -0.0000000 0.0000000), wk = 0.0027473 k( 30) = ( 0.3717949 -0.0000000 0.0000000), wk = 0.0027473 k( 31) = ( 0.3846154 0.0000000 0.0000000), wk = 0.0027473 k( 32) = ( 0.3974359 0.0000000 0.0000000), wk = 0.0027473 k( 33) = ( 0.4102564 0.0000000 0.0000000), wk = 0.0027473 k( 34) = ( 0.4230769 0.0000000 0.0000000), wk = 0.0027473 k( 35) = ( 0.4358974 0.0000000 0.0000000), wk = 0.0027473 k( 36) = ( 0.4487179 0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0027473 k( 38) = ( 0.4743590 -0.0000000 0.0000000), wk = 0.0027473 k( 39) = ( 0.4871795 -0.0000000 0.0000000), wk = 0.0027473 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 42) = ( 0.4927536 0.0144927 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4855073 0.0289855 0.0000000), wk = 0.0027473 k( 44) = ( 0.4782609 0.0434783 0.0000000), wk = 0.0027473 k( 45) = ( 0.4710145 0.0579710 0.0000000), wk = 0.0027473 k( 46) = ( 0.4637681 0.0724638 0.0000000), wk = 0.0027473 k( 47) = ( 0.4565217 0.0869565 0.0000000), wk = 0.0027473 k( 48) = ( 0.4492754 0.1014493 0.0000000), wk = 0.0027473 k( 49) = ( 0.4420290 0.1159420 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4347826 0.1304348 -0.0000000), wk = 0.0027473 k( 51) = ( 0.4275362 0.1449275 0.0000000), wk = 0.0027473 k( 52) = ( 0.4202899 0.1594203 0.0000000), wk = 0.0027473 k( 53) = ( 0.4130435 0.1739130 0.0000000), wk = 0.0027473 k( 54) = ( 0.4057971 0.1884058 0.0000000), wk = 0.0027473 k( 55) = ( 0.3985507 0.2028986 0.0000000), wk = 0.0027473 k( 56) = ( 0.3913044 0.2173913 0.0000000), wk = 0.0027473 k( 57) = ( 0.3840580 0.2318841 0.0000000), wk = 0.0027473 k( 58) = ( 0.3768116 0.2463768 0.0000000), wk = 0.0027473 k( 59) = ( 0.3695652 0.2608696 0.0000000), wk = 0.0027473 k( 60) = ( 0.3623188 0.2753623 0.0000000), wk = 0.0027473 k( 61) = ( 0.3550725 0.2898551 0.0000000), wk = 0.0027473 k( 62) = ( 0.3478261 0.3043478 0.0000000), wk = 0.0027473 k( 63) = ( 0.3405797 0.3188406 0.0000000), wk = 0.0027473 k( 64) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 66) = ( 0.3259259 0.3259259 0.0000000), wk = 0.0027473 k( 67) = ( 0.3185185 0.3185185 0.0000000), wk = 0.0027473 k( 68) = ( 0.3111111 0.3111111 0.0000000), wk = 0.0027473 k( 69) = ( 0.3037037 0.3037037 -0.0000000), wk = 0.0027473 k( 70) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0027473 k( 71) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0027473 k( 72) = ( 0.2814815 0.2814815 0.0000000), wk = 0.0027473 k( 73) = ( 0.2740741 0.2740741 0.0000000), wk = 0.0027473 k( 74) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0027473 k( 75) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0027473 k( 76) = ( 0.2518518 0.2518519 0.0000000), wk = 0.0027473 k( 77) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0027473 k( 78) = ( 0.2370370 0.2370370 0.0000000), wk = 0.0027473 k( 79) = ( 0.2296296 0.2296296 0.0000000), wk = 0.0027473 k( 80) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027473 k( 81) = ( 0.2148148 0.2148148 0.0000000), wk = 0.0027473 k( 82) = ( 0.2074074 0.2074074 0.0000000), wk = 0.0027473 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0027473 k( 84) = ( 0.1925926 0.1925926 0.0000000), wk = 0.0027473 k( 85) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0027473 k( 86) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0027473 k( 87) = ( 0.1703704 0.1703704 0.0000000), wk = 0.0027473 k( 88) = ( 0.1629630 0.1629630 0.0000000), wk = 0.0027473 k( 89) = ( 0.1555556 0.1555556 0.0000000), wk = 0.0027473 k( 90) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0027473 k( 91) = ( 0.1407407 0.1407407 0.0000000), wk = 0.0027473 k( 92) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0027473 k( 93) = ( 0.1259259 0.1259259 0.0000000), wk = 0.0027473 k( 94) = ( 0.1185185 0.1185185 0.0000000), wk = 0.0027473 k( 95) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027473 k( 96) = ( 0.1037037 0.1037037 0.0000000), wk = 0.0027473 k( 97) = ( 0.0962963 0.0962963 0.0000000), wk = 0.0027473 k( 98) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0027473 k( 99) = ( 0.0814815 0.0814815 0.0000000), wk = 0.0027473 k( 100) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0027473 k( 101) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0027473 k( 102) = ( 0.0592593 0.0592593 0.0000000), wk = 0.0027473 k( 103) = ( 0.0518518 0.0518519 0.0000000), wk = 0.0027473 k( 104) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0027473 k( 105) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0027473 k( 106) = ( 0.0296296 0.0296296 0.0000000), wk = 0.0027473 k( 107) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0027473 k( 108) = ( 0.0148148 0.0148148 0.0000000), wk = 0.0027473 k( 109) = ( 0.0074074 0.0074074 0.0000000), wk = 0.0027473 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 112) = ( 0.0000000 0.0000000 0.0106383), wk = 0.0027473 k( 113) = ( 0.0000000 0.0000000 0.0212766), wk = 0.0027473 k( 114) = ( 0.0000000 0.0000000 0.0319149), wk = 0.0027473 k( 115) = ( 0.0000000 0.0000000 0.0425532), wk = 0.0027473 k( 116) = ( 0.0000000 0.0000000 0.0531915), wk = 0.0027473 k( 117) = ( 0.0000000 0.0000000 0.0638298), wk = 0.0027473 k( 118) = ( 0.0000000 0.0000000 0.0744681), wk = 0.0027473 k( 119) = ( 0.0000000 0.0000000 0.0851064), wk = 0.0027473 k( 120) = ( 0.0000000 0.0000000 0.0957447), wk = 0.0027473 k( 121) = ( 0.0000000 0.0000000 0.1063830), wk = 0.0027473 k( 122) = ( 0.0000000 0.0000000 0.1170213), wk = 0.0027473 k( 123) = ( 0.0000000 0.0000000 0.1276596), wk = 0.0027473 k( 124) = ( 0.0000000 0.0000000 0.1382979), wk = 0.0027473 k( 125) = ( 0.0000000 0.0000000 0.1489362), wk = 0.0027473 k( 126) = ( 0.0000000 0.0000000 0.1595745), wk = 0.0027473 k( 127) = ( 0.0000000 0.0000000 0.1702128), wk = 0.0027473 k( 128) = ( 0.0000000 0.0000000 0.1808511), wk = 0.0027473 k( 129) = ( 0.0000000 0.0000000 0.1914894), wk = 0.0027473 k( 130) = ( 0.0000000 0.0000000 0.2021277), wk = 0.0027473 k( 131) = ( 0.0000000 0.0000000 0.2127660), wk = 0.0027473 k( 132) = ( 0.0000000 0.0000000 0.2234043), wk = 0.0027473 k( 133) = ( 0.0000000 0.0000000 0.2340426), wk = 0.0027473 k( 134) = ( 0.0000000 0.0000000 0.2446809), wk = 0.0027473 k( 135) = ( 0.0000000 0.0000000 0.2553191), wk = 0.0027473 k( 136) = ( 0.0000000 0.0000000 0.2659575), wk = 0.0027473 k( 137) = ( 0.0000000 0.0000000 0.2765957), wk = 0.0027473 k( 138) = ( 0.0000000 0.0000000 0.2872340), wk = 0.0027473 k( 139) = ( 0.0000000 0.0000000 0.2978723), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.3085106), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.3191489), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.3297872), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.3404255), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.3510638), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.3617021), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.3723404), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.3829787), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.3936170), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.4042553), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.4148936), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.4255319), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.4361702), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.4468085), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.4574468), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.4680851), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.4787234), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.4893617), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 160) = ( 0.0128205 0.0000000 0.5000000), wk = 0.0027473 k( 161) = ( 0.0256410 0.0000000 0.5000000), wk = 0.0027473 k( 162) = ( 0.0384615 0.0000000 0.5000000), wk = 0.0027473 k( 163) = ( 0.0512821 0.0000000 0.5000000), wk = 0.0027473 k( 164) = ( 0.0641026 0.0000000 0.5000000), wk = 0.0027473 k( 165) = ( 0.0769231 0.0000000 0.5000000), wk = 0.0027473 k( 166) = ( 0.0897436 -0.0000000 0.5000000), wk = 0.0027473 k( 167) = ( 0.1025641 0.0000000 0.5000000), wk = 0.0027473 k( 168) = ( 0.1153846 -0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.1282051 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.1410256 0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.1538461 -0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.1794872 -0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.2051282 0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.2179487 0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.2307692 0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.2435897 -0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.2564103 0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.2820513 0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.2948718 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.3076923 -0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.3205128 -0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.3461538 0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.3589744 -0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.3717949 -0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.3974359 0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.4102564 0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.4358974 0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.4487179 0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.4615385 0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.4743590 -0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.4871795 -0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.4927536 0.0144927 0.5000000), wk = 0.0027473 k( 201) = ( 0.4855073 0.0289855 0.5000000), wk = 0.0027473 k( 202) = ( 0.4782609 0.0434783 0.5000000), wk = 0.0027473 k( 203) = ( 0.4710145 0.0579710 0.5000000), wk = 0.0027473 k( 204) = ( 0.4637681 0.0724638 0.5000000), wk = 0.0027473 k( 205) = ( 0.4565217 0.0869565 0.5000000), wk = 0.0027473 k( 206) = ( 0.4492754 0.1014493 0.5000000), wk = 0.0027473 k( 207) = ( 0.4420290 0.1159420 0.5000000), wk = 0.0027473 k( 208) = ( 0.4347826 0.1304348 0.5000000), wk = 0.0027473 k( 209) = ( 0.4275362 0.1449275 0.5000000), wk = 0.0027473 k( 210) = ( 0.4202899 0.1594203 0.5000000), wk = 0.0027473 k( 211) = ( 0.4130435 0.1739130 0.5000000), wk = 0.0027473 k( 212) = ( 0.4057971 0.1884058 0.5000000), wk = 0.0027473 k( 213) = ( 0.3985507 0.2028986 0.5000000), wk = 0.0027473 k( 214) = ( 0.3913044 0.2173913 0.5000000), wk = 0.0027473 k( 215) = ( 0.3840580 0.2318841 0.5000000), wk = 0.0027473 k( 216) = ( 0.3768116 0.2463768 0.5000000), wk = 0.0027473 k( 217) = ( 0.3695652 0.2608696 0.5000000), wk = 0.0027473 k( 218) = ( 0.3623188 0.2753623 0.5000000), wk = 0.0027473 k( 219) = ( 0.3550725 0.2898551 0.5000000), wk = 0.0027473 k( 220) = ( 0.3478261 0.3043478 0.5000000), wk = 0.0027473 k( 221) = ( 0.3405797 0.3188406 0.5000000), wk = 0.0027473 k( 222) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 223) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 224) = ( 0.3259259 0.3259259 0.5000000), wk = 0.0027473 k( 225) = ( 0.3185185 0.3185185 0.5000000), wk = 0.0027473 k( 226) = ( 0.3111111 0.3111111 0.5000000), wk = 0.0027473 k( 227) = ( 0.3037037 0.3037037 0.5000000), wk = 0.0027473 k( 228) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0027473 k( 229) = ( 0.2888889 0.2888889 0.5000000), wk = 0.0027473 k( 230) = ( 0.2814815 0.2814815 0.5000000), wk = 0.0027473 k( 231) = ( 0.2740741 0.2740741 0.5000000), wk = 0.0027473 k( 232) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027473 k( 233) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0027473 k( 234) = ( 0.2518518 0.2518519 0.5000000), wk = 0.0027473 k( 235) = ( 0.2444444 0.2444444 0.5000000), wk = 0.0027473 k( 236) = ( 0.2370370 0.2370370 0.5000000), wk = 0.0027473 k( 237) = ( 0.2296296 0.2296296 0.5000000), wk = 0.0027473 k( 238) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0027473 k( 239) = ( 0.2148148 0.2148148 0.5000000), wk = 0.0027473 k( 240) = ( 0.2074074 0.2074074 0.5000000), wk = 0.0027473 k( 241) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027473 k( 242) = ( 0.1925926 0.1925926 0.5000000), wk = 0.0027473 k( 243) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0027473 k( 244) = ( 0.1777778 0.1777778 0.5000000), wk = 0.0027473 k( 245) = ( 0.1703704 0.1703704 0.5000000), wk = 0.0027473 k( 246) = ( 0.1629630 0.1629630 0.5000000), wk = 0.0027473 k( 247) = ( 0.1555556 0.1555556 0.5000000), wk = 0.0027473 k( 248) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0027473 k( 249) = ( 0.1407407 0.1407407 0.5000000), wk = 0.0027473 k( 250) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.1259259 0.1259259 0.5000000), wk = 0.0027473 k( 252) = ( 0.1185185 0.1185185 0.5000000), wk = 0.0027473 k( 253) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0027473 k( 254) = ( 0.1037037 0.1037037 0.5000000), wk = 0.0027473 k( 255) = ( 0.0962963 0.0962963 0.5000000), wk = 0.0027473 k( 256) = ( 0.0888889 0.0888889 0.5000000), wk = 0.0027473 k( 257) = ( 0.0814815 0.0814815 0.5000000), wk = 0.0027473 k( 258) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0027473 k( 259) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027473 k( 260) = ( 0.0592593 0.0592593 0.5000000), wk = 0.0027473 k( 261) = ( 0.0518518 0.0518519 0.5000000), wk = 0.0027473 k( 262) = ( 0.0444444 0.0444444 0.5000000), wk = 0.0027473 k( 263) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0027473 k( 264) = ( 0.0296296 0.0296296 0.5000000), wk = 0.0027473 k( 265) = ( 0.0222222 0.0222222 0.5000000), wk = 0.0027473 k( 266) = ( 0.0148148 0.0148148 0.5000000), wk = 0.0027473 k( 267) = ( 0.0074074 0.0074074 0.5000000), wk = 0.0027473 k( 268) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 269) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 270) = ( 0.5000000 0.0000000 0.4893617), wk = 0.0027473 k( 271) = ( 0.5000000 0.0000000 0.4787234), wk = 0.0027473 k( 272) = ( 0.5000000 0.0000000 0.4680851), wk = 0.0027473 k( 273) = ( 0.5000000 0.0000000 0.4574468), wk = 0.0027473 k( 274) = ( 0.5000000 0.0000000 0.4468085), wk = 0.0027473 k( 275) = ( 0.5000000 0.0000000 0.4361702), wk = 0.0027473 k( 276) = ( 0.5000000 0.0000000 0.4255319), wk = 0.0027473 k( 277) = ( 0.5000000 0.0000000 0.4148936), wk = 0.0027473 k( 278) = ( 0.5000000 0.0000000 0.4042553), wk = 0.0027473 k( 279) = ( 0.5000000 0.0000000 0.3936170), wk = 0.0027473 k( 280) = ( 0.5000000 0.0000000 0.3829787), wk = 0.0027473 k( 281) = ( 0.5000000 0.0000000 0.3723404), wk = 0.0027473 k( 282) = ( 0.5000000 0.0000000 0.3617021), wk = 0.0027473 k( 283) = ( 0.5000000 0.0000000 0.3510638), wk = 0.0027473 k( 284) = ( 0.5000000 0.0000000 0.3404255), wk = 0.0027473 k( 285) = ( 0.5000000 0.0000000 0.3297872), wk = 0.0027473 k( 286) = ( 0.5000000 0.0000000 0.3191489), wk = 0.0027473 k( 287) = ( 0.5000000 0.0000000 0.3085106), wk = 0.0027473 k( 288) = ( 0.5000000 0.0000000 0.2978723), wk = 0.0027473 k( 289) = ( 0.5000000 0.0000000 0.2872340), wk = 0.0027473 k( 290) = ( 0.5000000 0.0000000 0.2765957), wk = 0.0027473 k( 291) = ( 0.5000000 0.0000000 0.2659574), wk = 0.0027473 k( 292) = ( 0.5000000 0.0000000 0.2553191), wk = 0.0027473 k( 293) = ( 0.5000000 0.0000000 0.2446809), wk = 0.0027473 k( 294) = ( 0.5000000 0.0000000 0.2340425), wk = 0.0027473 k( 295) = ( 0.5000000 0.0000000 0.2234043), wk = 0.0027473 k( 296) = ( 0.5000000 0.0000000 0.2127660), wk = 0.0027473 k( 297) = ( 0.5000000 0.0000000 0.2021277), wk = 0.0027473 k( 298) = ( 0.5000000 0.0000000 0.1914894), wk = 0.0027473 k( 299) = ( 0.5000000 0.0000000 0.1808511), wk = 0.0027473 k( 300) = ( 0.5000000 0.0000000 0.1702128), wk = 0.0027473 k( 301) = ( 0.5000000 0.0000000 0.1595745), wk = 0.0027473 k( 302) = ( 0.5000000 0.0000000 0.1489362), wk = 0.0027473 k( 303) = ( 0.5000000 0.0000000 0.1382979), wk = 0.0027473 k( 304) = ( 0.5000000 0.0000000 0.1276596), wk = 0.0027473 k( 305) = ( 0.5000000 0.0000000 0.1170213), wk = 0.0027473 k( 306) = ( 0.5000000 0.0000000 0.1063830), wk = 0.0027473 k( 307) = ( 0.5000000 0.0000000 0.0957447), wk = 0.0027473 k( 308) = ( 0.5000000 0.0000000 0.0851064), wk = 0.0027473 k( 309) = ( 0.5000000 0.0000000 0.0744681), wk = 0.0027473 k( 310) = ( 0.5000000 0.0000000 0.0638298), wk = 0.0027473 k( 311) = ( 0.5000000 0.0000000 0.0531915), wk = 0.0027473 k( 312) = ( 0.5000000 0.0000000 0.0425532), wk = 0.0027473 k( 313) = ( 0.5000000 0.0000000 0.0319149), wk = 0.0027473 k( 314) = ( 0.5000000 0.0000000 0.0212766), wk = 0.0027473 k( 315) = ( 0.5000000 0.0000000 0.0106383), wk = 0.0027473 k( 316) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 317) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027473 k( 318) = ( 0.3333333 0.3333333 0.0106383), wk = 0.0027473 k( 319) = ( 0.3333333 0.3333333 0.0212766), wk = 0.0027473 k( 320) = ( 0.3333333 0.3333333 0.0319149), wk = 0.0027473 k( 321) = ( 0.3333333 0.3333333 0.0425532), wk = 0.0027473 k( 322) = ( 0.3333333 0.3333333 0.0531915), wk = 0.0027473 k( 323) = ( 0.3333333 0.3333333 0.0638298), wk = 0.0027473 k( 324) = ( 0.3333333 0.3333333 0.0744681), wk = 0.0027473 k( 325) = ( 0.3333333 0.3333333 0.0851064), wk = 0.0027473 k( 326) = ( 0.3333333 0.3333333 0.0957447), wk = 0.0027473 k( 327) = ( 0.3333333 0.3333333 0.1063830), wk = 0.0027473 k( 328) = ( 0.3333333 0.3333333 0.1170213), wk = 0.0027473 k( 329) = ( 0.3333333 0.3333333 0.1276596), wk = 0.0027473 k( 330) = ( 0.3333333 0.3333333 0.1382979), wk = 0.0027473 k( 331) = ( 0.3333333 0.3333333 0.1489362), wk = 0.0027473 k( 332) = ( 0.3333333 0.3333333 0.1595745), wk = 0.0027473 k( 333) = ( 0.3333333 0.3333333 0.1702128), wk = 0.0027473 k( 334) = ( 0.3333333 0.3333333 0.1808511), wk = 0.0027473 k( 335) = ( 0.3333333 0.3333333 0.1914894), wk = 0.0027473 k( 336) = ( 0.3333333 0.3333333 0.2021277), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 0.2127660), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.2234043), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.2340425), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.2446809), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.2553191), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.2659574), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.2765957), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.2872340), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.2978723), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.3085106), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.3191489), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.3297872), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.3404255), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.3510638), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.3617021), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.3723404), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.3829787), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3936170), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.4042553), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.4148936), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.4255319), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.4361702), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4468085), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4574468), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4680851), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4787234), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4893617), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 24415 G-vectors FFT dimensions: ( 45, 45, 32) Smooth grid: 18489 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 144, 10) NL pseudopotentials 0.00 Mb ( 72, 4) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 334) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 144, 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 0.7 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 0.8 secs Computing kpt #: 8 total cpu time spent up to now is 0.8 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 0.9 secs Computing kpt #: 11 total cpu time spent up to now is 0.9 secs Computing kpt #: 12 total cpu time spent up to now is 1.0 secs Computing kpt #: 13 total cpu time spent up to now is 1.0 secs Computing kpt #: 14 total cpu time spent up to now is 1.0 secs Computing kpt #: 15 total cpu time spent up to now is 1.1 secs Computing kpt #: 16 total cpu time spent up to now is 1.1 secs Computing kpt #: 17 total cpu time spent up to now is 1.2 secs Computing kpt #: 18 total cpu time spent up to now is 1.2 secs Computing kpt #: 19 total cpu time spent up to now is 1.2 secs Computing kpt #: 20 total cpu time spent up to now is 1.3 secs Computing kpt #: 21 total cpu time spent up to now is 1.3 secs Computing kpt #: 22 total cpu time spent up to now is 1.3 secs Computing kpt #: 23 total cpu time spent up to now is 1.4 secs Computing kpt #: 24 total cpu time spent up to now is 1.4 secs Computing kpt #: 25 total cpu time spent up to now is 1.5 secs Computing kpt #: 26 total cpu time spent up to now is 1.5 secs Computing kpt #: 27 total cpu time spent up to now is 1.5 secs Computing kpt #: 28 total cpu time spent up to now is 1.6 secs Computing kpt #: 29 total cpu time spent up to now is 1.6 secs Computing kpt #: 30 total cpu time spent up to now is 1.6 secs Computing kpt #: 31 total cpu time spent up to now is 1.7 secs Computing kpt #: 32 total cpu time spent up to now is 1.7 secs Computing kpt #: 33 total cpu time spent up to now is 1.7 secs Computing kpt #: 34 total cpu time spent up to now is 1.8 secs Computing kpt #: 35 total cpu time spent up to now is 1.8 secs Computing kpt #: 36 total cpu time spent up to now is 1.9 secs Computing kpt #: 37 total cpu time spent up to now is 1.9 secs Computing kpt #: 38 total cpu time spent up to now is 1.9 secs Computing kpt #: 39 total cpu time spent up to now is 2.0 secs Computing kpt #: 40 total cpu time spent up to now is 2.0 secs Computing kpt #: 41 total cpu time spent up to now is 2.0 secs Computing kpt #: 42 total cpu time spent up to now is 2.1 secs Computing kpt #: 43 total cpu time spent up to now is 2.1 secs Computing kpt #: 44 total cpu time spent up to now is 2.2 secs Computing kpt #: 45 total cpu time spent up to now is 2.2 secs Computing kpt #: 46 total cpu time spent up to now is 2.2 secs Computing kpt #: 47 total cpu time spent up to now is 2.3 secs Computing kpt #: 48 total cpu time spent up to now is 2.3 secs Computing kpt #: 49 total cpu time spent up to now is 2.4 secs Computing kpt #: 50 total cpu time spent up to now is 2.4 secs Computing kpt #: 51 total cpu time spent up to now is 2.4 secs Computing kpt #: 52 total cpu time spent up to now is 2.5 secs Computing kpt #: 53 total cpu time spent up to now is 2.5 secs Computing kpt #: 54 total cpu time spent up to now is 2.6 secs Computing kpt #: 55 total cpu time spent up to now is 2.6 secs Computing kpt #: 56 total cpu time spent up to now is 2.6 secs Computing kpt #: 57 total cpu time spent up to now is 2.7 secs Computing kpt #: 58 total cpu time spent up to now is 2.7 secs Computing kpt #: 59 total cpu time spent up to now is 2.7 secs Computing kpt #: 60 total cpu time spent up to now is 2.8 secs Computing kpt #: 61 total cpu time spent up to now is 2.8 secs Computing kpt #: 62 total cpu time spent up to now is 2.8 secs Computing kpt #: 63 total cpu time spent up to now is 2.9 secs Computing kpt #: 64 total cpu time spent up to now is 2.9 secs Computing kpt #: 65 total cpu time spent up to now is 2.9 secs Computing kpt #: 66 total cpu time spent up to now is 3.0 secs Computing kpt #: 67 total cpu time spent up to now is 3.0 secs Computing kpt #: 68 total cpu time spent up to now is 3.0 secs Computing kpt #: 69 total cpu time spent up to now is 3.1 secs Computing kpt #: 70 total cpu time spent up to now is 3.1 secs Computing kpt #: 71 total cpu time spent up to now is 3.2 secs Computing kpt #: 72 total cpu time spent up to now is 3.2 secs Computing kpt #: 73 total cpu time spent up to now is 3.2 secs Computing kpt #: 74 total cpu time spent up to now is 3.3 secs Computing kpt #: 75 total cpu time spent up to now is 3.3 secs Computing kpt #: 76 total cpu time spent up to now is 3.3 secs Computing kpt #: 77 total cpu time spent up to now is 3.4 secs Computing kpt #: 78 total cpu time spent up to now is 3.4 secs Computing kpt #: 79 total cpu time spent up to now is 3.4 secs Computing kpt #: 80 total cpu time spent up to now is 3.5 secs Computing kpt #: 81 total cpu time spent up to now is 3.5 secs Computing kpt #: 82 total cpu time spent up to now is 3.6 secs Computing kpt #: 83 total cpu time spent up to now is 3.6 secs Computing kpt #: 84 total cpu time spent up to now is 3.6 secs Computing kpt #: 85 total cpu time spent up to now is 3.7 secs Computing kpt #: 86 total cpu time spent up to now is 3.7 secs Computing kpt #: 87 total cpu time spent up to now is 3.7 secs Computing kpt #: 88 total cpu time spent up to now is 3.8 secs Computing kpt #: 89 total cpu time spent up to now is 3.8 secs Computing kpt #: 90 total cpu time spent up to now is 3.8 secs Computing kpt #: 91 total cpu time spent up to now is 3.9 secs Computing kpt #: 92 total cpu time spent up to now is 3.9 secs Computing kpt #: 93 total cpu time spent up to now is 4.0 secs Computing kpt #: 94 total cpu time spent up to now is 4.0 secs Computing kpt #: 95 total cpu time spent up to now is 4.0 secs Computing kpt #: 96 total cpu time spent up to now is 4.1 secs Computing kpt #: 97 total cpu time spent up to now is 4.1 secs Computing kpt #: 98 total cpu time spent up to now is 4.1 secs Computing kpt #: 99 total cpu time spent up to now is 4.2 secs Computing kpt #: 100 total cpu time spent up to now is 4.2 secs Computing kpt #: 101 total cpu time spent up to now is 4.3 secs Computing kpt #: 102 total cpu time spent up to now is 4.3 secs Computing kpt #: 103 total cpu time spent up to now is 4.4 secs Computing kpt #: 104 total cpu time spent up to now is 4.4 secs Computing kpt #: 105 total cpu time spent up to now is 4.4 secs Computing kpt #: 106 total cpu time spent up to now is 4.5 secs Computing kpt #: 107 total cpu time spent up to now is 4.5 secs Computing kpt #: 108 total cpu time spent up to now is 4.6 secs Computing kpt #: 109 total cpu time spent up to now is 4.6 secs Computing kpt #: 110 total cpu time spent up to now is 4.7 secs Computing kpt #: 111 total cpu time spent up to now is 4.7 secs Computing kpt #: 112 total cpu time spent up to now is 4.8 secs Computing kpt #: 113 total cpu time spent up to now is 4.8 secs Computing kpt #: 114 total cpu time spent up to now is 4.9 secs Computing kpt #: 115 total cpu time spent up to now is 4.9 secs Computing kpt #: 116 total cpu time spent up to now is 5.0 secs Computing kpt #: 117 total cpu time spent up to now is 5.0 secs Computing kpt #: 118 total cpu time spent up to now is 5.1 secs Computing kpt #: 119 total cpu time spent up to now is 5.1 secs Computing kpt #: 120 total cpu time spent up to now is 5.1 secs Computing kpt #: 121 total cpu time spent up to now is 5.2 secs Computing kpt #: 122 total cpu time spent up to now is 5.2 secs Computing kpt #: 123 total cpu time spent up to now is 5.3 secs Computing kpt #: 124 total cpu time spent up to now is 5.3 secs Computing kpt #: 125 total cpu time spent up to now is 5.4 secs Computing kpt #: 126 total cpu time spent up to now is 5.4 secs Computing kpt #: 127 total cpu time spent up to now is 5.5 secs Computing kpt #: 128 total cpu time spent up to now is 5.6 secs Computing kpt #: 129 total cpu time spent up to now is 5.6 secs Computing kpt #: 130 total cpu time spent up to now is 5.7 secs Computing kpt #: 131 total cpu time spent up to now is 5.7 secs Computing kpt #: 132 total cpu time spent up to now is 5.8 secs Computing kpt #: 133 total cpu time spent up to now is 5.8 secs Computing kpt #: 134 total cpu time spent up to now is 5.9 secs Computing kpt #: 135 total cpu time spent up to now is 5.9 secs Computing kpt #: 136 total cpu time spent up to now is 5.9 secs Computing kpt #: 137 total cpu time spent up to now is 6.0 secs Computing kpt #: 138 total cpu time spent up to now is 6.0 secs Computing kpt #: 139 total cpu time spent up to now is 6.1 secs Computing kpt #: 140 total cpu time spent up to now is 6.1 secs Computing kpt #: 141 total cpu time spent up to now is 6.2 secs Computing kpt #: 142 total cpu time spent up to now is 6.2 secs Computing kpt #: 143 total cpu time spent up to now is 6.3 secs Computing kpt #: 144 total cpu time spent up to now is 6.3 secs Computing kpt #: 145 total cpu time spent up to now is 6.4 secs Computing kpt #: 146 total cpu time spent up to now is 6.4 secs Computing kpt #: 147 total cpu time spent up to now is 6.5 secs Computing kpt #: 148 total cpu time spent up to now is 6.5 secs Computing kpt #: 149 total cpu time spent up to now is 6.6 secs Computing kpt #: 150 total cpu time spent up to now is 6.6 secs Computing kpt #: 151 total cpu time spent up to now is 6.7 secs Computing kpt #: 152 total cpu time spent up to now is 6.7 secs Computing kpt #: 153 total cpu time spent up to now is 6.8 secs Computing kpt #: 154 total cpu time spent up to now is 6.8 secs Computing kpt #: 155 total cpu time spent up to now is 6.9 secs Computing kpt #: 156 total cpu time spent up to now is 6.9 secs Computing kpt #: 157 total cpu time spent up to now is 7.0 secs Computing kpt #: 158 total cpu time spent up to now is 7.0 secs Computing kpt #: 159 total cpu time spent up to now is 7.1 secs Computing kpt #: 160 total cpu time spent up to now is 7.1 secs Computing kpt #: 161 total cpu time spent up to now is 7.2 secs Computing kpt #: 162 total cpu time spent up to now is 7.3 secs Computing kpt #: 163 total cpu time spent up to now is 7.3 secs Computing kpt #: 164 total cpu time spent up to now is 7.4 secs Computing kpt #: 165 total cpu time spent up to now is 7.5 secs Computing kpt #: 166 total cpu time spent up to now is 7.6 secs Computing kpt #: 167 total cpu time spent up to now is 7.6 secs Computing kpt #: 168 total cpu time spent up to now is 7.7 secs Computing kpt #: 169 total cpu time spent up to now is 7.8 secs Computing kpt #: 170 total cpu time spent up to now is 7.9 secs Computing kpt #: 171 total cpu time spent up to now is 8.0 secs Computing kpt #: 172 total cpu time spent up to now is 8.0 secs Computing kpt #: 173 total cpu time spent up to now is 8.1 secs Computing kpt #: 174 total cpu time spent up to now is 8.1 secs Computing kpt #: 175 total cpu time spent up to now is 8.2 secs Computing kpt #: 176 total cpu time spent up to now is 8.2 secs Computing kpt #: 177 total cpu time spent up to now is 8.3 secs Computing kpt #: 178 total cpu time spent up to now is 8.3 secs Computing kpt #: 179 total cpu time spent up to now is 8.4 secs Computing kpt #: 180 total cpu time spent up to now is 8.4 secs Computing kpt #: 181 total cpu time spent up to now is 8.5 secs Computing kpt #: 182 total cpu time spent up to now is 8.5 secs Computing kpt #: 183 total cpu time spent up to now is 8.6 secs Computing kpt #: 184 total cpu time spent up to now is 8.7 secs Computing kpt #: 185 total cpu time spent up to now is 8.7 secs Computing kpt #: 186 total cpu time spent up to now is 8.8 secs Computing kpt #: 187 total cpu time spent up to now is 8.8 secs Computing kpt #: 188 total cpu time spent up to now is 8.9 secs Computing kpt #: 189 total cpu time spent up to now is 8.9 secs Computing kpt #: 190 total cpu time spent up to now is 8.9 secs Computing kpt #: 191 total cpu time spent up to now is 9.0 secs Computing kpt #: 192 total cpu time spent up to now is 9.0 secs Computing kpt #: 193 total cpu time spent up to now is 9.1 secs Computing kpt #: 194 total cpu time spent up to now is 9.1 secs Computing kpt #: 195 total cpu time spent up to now is 9.2 secs Computing kpt #: 196 total cpu time spent up to now is 9.2 secs Computing kpt #: 197 total cpu time spent up to now is 9.2 secs Computing kpt #: 198 total cpu time spent up to now is 9.3 secs Computing kpt #: 199 total cpu time spent up to now is 9.3 secs Computing kpt #: 200 total cpu time spent up to now is 9.4 secs Computing kpt #: 201 total cpu time spent up to now is 9.4 secs Computing kpt #: 202 total cpu time spent up to now is 9.5 secs Computing kpt #: 203 total cpu time spent up to now is 9.5 secs Computing kpt #: 204 total cpu time spent up to now is 9.5 secs Computing kpt #: 205 total cpu time spent up to now is 9.6 secs Computing kpt #: 206 total cpu time spent up to now is 9.6 secs Computing kpt #: 207 total cpu time spent up to now is 9.6 secs Computing kpt #: 208 total cpu time spent up to now is 9.7 secs Computing kpt #: 209 total cpu time spent up to now is 9.7 secs Computing kpt #: 210 total cpu time spent up to now is 9.8 secs Computing kpt #: 211 total cpu time spent up to now is 9.8 secs Computing kpt #: 212 total cpu time spent up to now is 9.8 secs Computing kpt #: 213 total cpu time spent up to now is 9.9 secs Computing kpt #: 214 total cpu time spent up to now is 9.9 secs Computing kpt #: 215 total cpu time spent up to now is 10.0 secs Computing kpt #: 216 total cpu time spent up to now is 10.0 secs Computing kpt #: 217 total cpu time spent up to now is 10.0 secs Computing kpt #: 218 total cpu time spent up to now is 10.1 secs Computing kpt #: 219 total cpu time spent up to now is 10.1 secs Computing kpt #: 220 total cpu time spent up to now is 10.2 secs Computing kpt #: 221 total cpu time spent up to now is 10.2 secs Computing kpt #: 222 total cpu time spent up to now is 10.2 secs Computing kpt #: 223 total cpu time spent up to now is 10.3 secs Computing kpt #: 224 total cpu time spent up to now is 10.3 secs Computing kpt #: 225 total cpu time spent up to now is 10.3 secs Computing kpt #: 226 total cpu time spent up to now is 10.4 secs Computing kpt #: 227 total cpu time spent up to now is 10.4 secs Computing kpt #: 228 total cpu time spent up to now is 10.5 secs Computing kpt #: 229 total cpu time spent up to now is 10.5 secs Computing kpt #: 230 total cpu time spent up to now is 10.5 secs Computing kpt #: 231 total cpu time spent up to now is 10.6 secs Computing kpt #: 232 total cpu time spent up to now is 10.6 secs Computing kpt #: 233 total cpu time spent up to now is 10.7 secs Computing kpt #: 234 total cpu time spent up to now is 10.7 secs Computing kpt #: 235 total cpu time spent up to now is 10.7 secs Computing kpt #: 236 total cpu time spent up to now is 10.8 secs Computing kpt #: 237 total cpu time spent up to now is 10.8 secs Computing kpt #: 238 total cpu time spent up to now is 10.9 secs Computing kpt #: 239 total cpu time spent up to now is 10.9 secs Computing kpt #: 240 total cpu time spent up to now is 10.9 secs Computing kpt #: 241 total cpu time spent up to now is 11.0 secs Computing kpt #: 242 total cpu time spent up to now is 11.0 secs Computing kpt #: 243 total cpu time spent up to now is 11.0 secs Computing kpt #: 244 total cpu time spent up to now is 11.1 secs Computing kpt #: 245 total cpu time spent up to now is 11.1 secs Computing kpt #: 246 total cpu time spent up to now is 11.2 secs Computing kpt #: 247 total cpu time spent up to now is 11.2 secs Computing kpt #: 248 total cpu time spent up to now is 11.2 secs Computing kpt #: 249 total cpu time spent up to now is 11.3 secs Computing kpt #: 250 total cpu time spent up to now is 11.3 secs Computing kpt #: 251 total cpu time spent up to now is 11.4 secs Computing kpt #: 252 total cpu time spent up to now is 11.4 secs Computing kpt #: 253 total cpu time spent up to now is 11.5 secs Computing kpt #: 254 total cpu time spent up to now is 11.5 secs Computing kpt #: 255 total cpu time spent up to now is 11.6 secs Computing kpt #: 256 total cpu time spent up to now is 11.6 secs Computing kpt #: 257 total cpu time spent up to now is 11.7 secs Computing kpt #: 258 total cpu time spent up to now is 11.7 secs Computing kpt #: 259 total cpu time spent up to now is 11.8 secs Computing kpt #: 260 total cpu time spent up to now is 11.9 secs Computing kpt #: 261 total cpu time spent up to now is 11.9 secs Computing kpt #: 262 total cpu time spent up to now is 12.0 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 12.2 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 12.3 secs Computing kpt #: 267 total cpu time spent up to now is 12.3 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 12.4 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 12.7 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 12.8 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 12.9 secs Computing kpt #: 279 total cpu time spent up to now is 12.9 secs Computing kpt #: 280 total cpu time spent up to now is 13.0 secs Computing kpt #: 281 total cpu time spent up to now is 13.0 secs Computing kpt #: 282 total cpu time spent up to now is 13.1 secs Computing kpt #: 283 total cpu time spent up to now is 13.1 secs Computing kpt #: 284 total cpu time spent up to now is 13.2 secs Computing kpt #: 285 total cpu time spent up to now is 13.2 secs Computing kpt #: 286 total cpu time spent up to now is 13.3 secs Computing kpt #: 287 total cpu time spent up to now is 13.3 secs Computing kpt #: 288 total cpu time spent up to now is 13.4 secs Computing kpt #: 289 total cpu time spent up to now is 13.4 secs Computing kpt #: 290 total cpu time spent up to now is 13.5 secs Computing kpt #: 291 total cpu time spent up to now is 13.5 secs Computing kpt #: 292 total cpu time spent up to now is 13.6 secs Computing kpt #: 293 total cpu time spent up to now is 13.6 secs Computing kpt #: 294 total cpu time spent up to now is 13.6 secs Computing kpt #: 295 total cpu time spent up to now is 13.7 secs Computing kpt #: 296 total cpu time spent up to now is 13.7 secs Computing kpt #: 297 total cpu time spent up to now is 13.8 secs Computing kpt #: 298 total cpu time spent up to now is 13.8 secs Computing kpt #: 299 total cpu time spent up to now is 13.8 secs Computing kpt #: 300 total cpu time spent up to now is 13.9 secs Computing kpt #: 301 total cpu time spent up to now is 13.9 secs Computing kpt #: 302 total cpu time spent up to now is 13.9 secs Computing kpt #: 303 total cpu time spent up to now is 14.0 secs Computing kpt #: 304 total cpu time spent up to now is 14.0 secs Computing kpt #: 305 total cpu time spent up to now is 14.1 secs Computing kpt #: 306 total cpu time spent up to now is 14.1 secs Computing kpt #: 307 total cpu time spent up to now is 14.1 secs Computing kpt #: 308 total cpu time spent up to now is 14.2 secs Computing kpt #: 309 total cpu time spent up to now is 14.2 secs Computing kpt #: 310 total cpu time spent up to now is 14.3 secs Computing kpt #: 311 total cpu time spent up to now is 14.3 secs Computing kpt #: 312 total cpu time spent up to now is 14.3 secs Computing kpt #: 313 total cpu time spent up to now is 14.4 secs Computing kpt #: 314 total cpu time spent up to now is 14.4 secs Computing kpt #: 315 total cpu time spent up to now is 14.5 secs Computing kpt #: 316 total cpu time spent up to now is 14.5 secs Computing kpt #: 317 total cpu time spent up to now is 14.5 secs Computing kpt #: 318 total cpu time spent up to now is 14.6 secs Computing kpt #: 319 total cpu time spent up to now is 14.6 secs Computing kpt #: 320 total cpu time spent up to now is 14.6 secs Computing kpt #: 321 total cpu time spent up to now is 14.7 secs Computing kpt #: 322 total cpu time spent up to now is 14.7 secs Computing kpt #: 323 total cpu time spent up to now is 14.7 secs Computing kpt #: 324 total cpu time spent up to now is 14.8 secs Computing kpt #: 325 total cpu time spent up to now is 14.8 secs Computing kpt #: 326 total cpu time spent up to now is 14.8 secs Computing kpt #: 327 total cpu time spent up to now is 14.9 secs Computing kpt #: 328 total cpu time spent up to now is 14.9 secs Computing kpt #: 329 total cpu time spent up to now is 14.9 secs Computing kpt #: 330 total cpu time spent up to now is 15.0 secs Computing kpt #: 331 total cpu time spent up to now is 15.0 secs Computing kpt #: 332 total cpu time spent up to now is 15.1 secs Computing kpt #: 333 total cpu time spent up to now is 15.1 secs Computing kpt #: 334 total cpu time spent up to now is 15.1 secs Computing kpt #: 335 total cpu time spent up to now is 15.2 secs Computing kpt #: 336 total cpu time spent up to now is 15.2 secs Computing kpt #: 337 total cpu time spent up to now is 15.2 secs Computing kpt #: 338 total cpu time spent up to now is 15.3 secs Computing kpt #: 339 total cpu time spent up to now is 15.3 secs Computing kpt #: 340 total cpu time spent up to now is 15.3 secs Computing kpt #: 341 total cpu time spent up to now is 15.4 secs Computing kpt #: 342 total cpu time spent up to now is 15.4 secs Computing kpt #: 343 total cpu time spent up to now is 15.4 secs Computing kpt #: 344 total cpu time spent up to now is 15.5 secs Computing kpt #: 345 total cpu time spent up to now is 15.5 secs Computing kpt #: 346 total cpu time spent up to now is 15.5 secs Computing kpt #: 347 total cpu time spent up to now is 15.6 secs Computing kpt #: 348 total cpu time spent up to now is 15.6 secs Computing kpt #: 349 total cpu time spent up to now is 15.6 secs Computing kpt #: 350 total cpu time spent up to now is 15.7 secs Computing kpt #: 351 total cpu time spent up to now is 15.7 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 15.8 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 15.9 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 ethr = 5.00E-07, avg # of iterations = 13.8 total cpu time spent up to now is 16.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -7.3968 -7.3968 -4.7247 -4.7247 3.4890 3.4890 4.7160 4.7160 4.7160 4.7160 k = 0.0128 0.0074-0.0000 ( 2317 PWs) bands (ev): -7.3959 -7.3959 -4.7258 -4.7258 3.4838 3.4838 4.7078 4.7078 4.7088 4.7088 k = 0.0256 0.0148-0.0000 ( 2309 PWs) bands (ev): -7.3932 -7.3932 -4.7291 -4.7291 3.4680 3.4680 4.6840 4.6840 4.6887 4.6887 k = 0.0385 0.0222-0.0000 ( 2305 PWs) bands (ev): -7.3888 -7.3888 -4.7346 -4.7346 3.4415 3.4415 4.6466 4.6466 4.6599 4.6599 k = 0.0513 0.0296-0.0000 ( 2303 PWs) bands (ev): -7.3827 -7.3827 -4.7423 -4.7423 3.4040 3.4040 4.5984 4.5984 4.6276 4.6276 k = 0.0641 0.0370-0.0000 ( 2303 PWs) bands (ev): -7.3749 -7.3749 -4.7521 -4.7521 3.3556 3.3556 4.5420 4.5420 4.5961 4.5961 k = 0.0769 0.0444-0.0000 ( 2303 PWs) bands (ev): -7.3654 -7.3654 -4.7641 -4.7641 3.2966 3.2966 4.4797 4.4797 4.5691 4.5691 k = 0.0897 0.0518-0.0000 ( 2303 PWs) bands (ev): -7.3541 -7.3541 -4.7782 -4.7782 3.2279 3.2279 4.4137 4.4137 4.5485 4.5485 k = 0.1026 0.0592-0.0000 ( 2303 PWs) bands (ev): -7.3412 -7.3412 -4.7944 -4.7944 3.1508 3.1508 4.3452 4.3452 4.5354 4.5354 k = 0.1154 0.0666-0.0000 ( 2307 PWs) bands (ev): -7.3266 -7.3266 -4.8125 -4.8125 3.0667 3.0667 4.2756 4.2756 4.5299 4.5299 k = 0.1282 0.0740-0.0000 ( 2305 PWs) bands (ev): -7.3104 -7.3104 -4.8327 -4.8327 2.9773 2.9773 4.2056 4.2056 4.5315 4.5315 k = 0.1410 0.0814-0.0000 ( 2305 PWs) bands (ev): -7.2926 -7.2926 -4.8547 -4.8547 2.8840 2.8840 4.1360 4.1360 4.5398 4.5398 k = 0.1538 0.0888-0.0000 ( 2305 PWs) bands (ev): -7.2732 -7.2732 -4.8786 -4.8786 2.7882 2.7882 4.0672 4.0672 4.5540 4.5540 k = 0.1667 0.0962-0.0000 ( 2303 PWs) bands (ev): -7.2522 -7.2522 -4.9042 -4.9042 2.6912 2.6912 3.9997 3.9997 4.5734 4.5734 k = 0.1795 0.1036-0.0000 ( 2301 PWs) bands (ev): -7.2298 -7.2298 -4.9316 -4.9316 2.5937 2.5937 3.9337 3.9337 4.5974 4.5974 k = 0.1923 0.1110-0.0000 ( 2297 PWs) bands (ev): -7.2058 -7.2058 -4.9606 -4.9606 2.4969 2.4969 3.8694 3.8694 4.6254 4.6254 k = 0.2051 0.1184-0.0000 ( 2297 PWs) bands (ev): -7.1805 -7.1805 -4.9912 -4.9912 2.4012 2.4012 3.8072 3.8072 4.6568 4.6568 k = 0.2179 0.1258-0.0000 ( 2301 PWs) bands (ev): -7.1538 -7.1538 -5.0233 -5.0233 2.3074 2.3074 3.7470 3.7470 4.6913 4.6913 k = 0.2308 0.1332-0.0000 ( 2297 PWs) bands (ev): -7.1258 -7.1258 -5.0568 -5.0568 2.2158 2.2158 3.6890 3.6890 4.7284 4.7284 k = 0.2436 0.1406-0.0000 ( 2307 PWs) bands (ev): -7.0966 -7.0966 -5.0916 -5.0916 2.1269 2.1269 3.6334 3.6334 4.7676 4.7676 k = 0.2564 0.1480-0.0000 ( 2313 PWs) bands (ev): -7.0662 -7.0662 -5.1275 -5.1275 2.0410 2.0410 3.5802 3.5802 4.8087 4.8087 k = 0.2692 0.1554-0.0000 ( 2313 PWs) bands (ev): -7.0347 -7.0347 -5.1644 -5.1644 1.9584 1.9584 3.5295 3.5295 4.8512 4.8512 k = 0.2821 0.1628-0.0000 ( 2317 PWs) bands (ev): -7.0022 -7.0022 -5.2023 -5.2023 1.8794 1.8794 3.4814 3.4814 4.8948 4.8948 k = 0.2949 0.1702-0.0000 ( 2305 PWs) bands (ev): -6.9689 -6.9689 -5.2409 -5.2409 1.8041 1.8041 3.4358 3.4358 4.9393 4.9393 k = 0.3077 0.1776-0.0000 ( 2304 PWs) bands (ev): -6.9348 -6.9348 -5.2802 -5.2802 1.7327 1.7327 3.3928 3.3928 4.9841 4.9841 k = 0.3205 0.1850-0.0000 ( 2300 PWs) bands (ev): -6.9001 -6.9001 -5.3199 -5.3199 1.6654 1.6654 3.3525 3.3525 5.0289 5.0289 k = 0.3333 0.1925-0.0000 ( 2304 PWs) bands (ev): -6.8650 -6.8650 -5.3598 -5.3598 1.6022 1.6022 3.3149 3.3149 5.0734 5.0734 k = 0.3462 0.1999-0.0000 ( 2304 PWs) bands (ev): -6.8296 -6.8296 -5.3998 -5.3998 1.5434 1.5434 3.2800 3.2800 5.1171 5.1171 k = 0.3590 0.2073-0.0000 ( 2308 PWs) bands (ev): -6.7942 -6.7942 -5.4396 -5.4396 1.4890 1.4890 3.2478 3.2478 5.1597 5.1597 k = 0.3718 0.2147-0.0000 ( 2306 PWs) bands (ev): -6.7591 -6.7591 -5.4788 -5.4788 1.4391 1.4391 3.2184 3.2184 5.2008 5.2008 k = 0.3846 0.2221-0.0000 ( 2306 PWs) bands (ev): -6.7245 -6.7245 -5.5171 -5.5171 1.3937 1.3937 3.1917 3.1917 5.2399 5.2399 k = 0.3974 0.2295-0.0000 ( 2304 PWs) bands (ev): -6.6909 -6.6909 -5.5542 -5.5542 1.3530 1.3530 3.1678 3.1678 5.2765 5.2765 k = 0.4103 0.2369-0.0000 ( 2304 PWs) bands (ev): -6.6587 -6.6587 -5.5894 -5.5894 1.3170 1.3170 3.1467 3.1467 5.3103 5.3103 k = 0.4231 0.2443-0.0000 ( 2302 PWs) bands (ev): -6.6285 -6.6285 -5.6223 -5.6223 1.2856 1.2856 3.1284 3.1284 5.3407 5.3407 k = 0.4359 0.2517-0.0000 ( 2308 PWs) bands (ev): -6.6009 -6.6009 -5.6523 -5.6523 1.2591 1.2591 3.1129 3.1129 5.3673 5.3673 k = 0.4487 0.2591-0.0000 ( 2312 PWs) bands (ev): -6.5767 -6.5767 -5.6784 -5.6784 1.2373 1.2373 3.1002 3.1002 5.3898 5.3898 k = 0.4615 0.2665-0.0000 ( 2314 PWs) bands (ev): -6.5567 -6.5567 -5.7000 -5.7000 1.2203 1.2203 3.0903 3.0903 5.4077 5.4077 k = 0.4744 0.2739-0.0000 ( 2310 PWs) bands (ev): -6.5416 -6.5416 -5.7161 -5.7161 1.2082 1.2082 3.0833 3.0833 5.4207 5.4207 k = 0.4872 0.2813-0.0000 ( 2302 PWs) bands (ev): -6.5322 -6.5322 -5.7261 -5.7261 1.2009 1.2009 3.0790 3.0790 5.4286 5.4286 k = 0.5000 0.2887-0.0000 ( 2302 PWs) bands (ev): -6.5291 -6.5291 -5.7295 -5.7295 1.1985 1.1985 3.0776 3.0776 5.4313 5.4313 k = 0.5000 0.2887-0.0000 ( 2302 PWs) bands (ev): -6.5291 -6.5291 -5.7295 -5.7295 1.1985 1.1985 3.0776 3.0776 5.4313 5.4313 k = 0.4928 0.3012-0.0000 ( 2302 PWs) bands (ev): -6.5282 -6.5282 -5.7302 -5.7302 1.1940 1.1940 3.0842 3.0842 5.4290 5.4290 k = 0.4855 0.3138-0.0000 ( 2302 PWs) bands (ev): -6.5258 -6.5258 -5.7325 -5.7325 1.1809 1.1809 3.1038 3.1038 5.4222 5.4222 k = 0.4783 0.3263-0.0000 ( 2308 PWs) bands (ev): -6.5218 -6.5218 -5.7362 -5.7362 1.1599 1.1599 3.1355 3.1355 5.4109 5.4109 k = 0.4710 0.3389-0.0000 ( 2310 PWs) bands (ev): -6.5161 -6.5161 -5.7414 -5.7414 1.1319 1.1319 3.1783 3.1783 5.3952 5.3952 k = 0.4638 0.3514-0.0000 ( 2312 PWs) bands (ev): -6.5089 -6.5089 -5.7481 -5.7481 1.0982 1.0982 3.2309 3.2309 5.3752 5.3752 k = 0.4565 0.3640-0.0000 ( 2312 PWs) bands (ev): -6.5000 -6.5000 -5.7564 -5.7564 1.0601 1.0601 3.2918 3.2918 5.3512 5.3512 k = 0.4493 0.3765-0.0000 ( 2312 PWs) bands (ev): -6.4895 -6.4895 -5.7661 -5.7661 1.0189 1.0189 3.3596 3.3596 5.3233 5.3233 k = 0.4420 0.3891-0.0000 ( 2310 PWs) bands (ev): -6.4775 -6.4775 -5.7773 -5.7773 0.9757 0.9757 3.4330 3.4330 5.2918 5.2918 k = 0.4348 0.4016-0.0000 ( 2314 PWs) bands (ev): -6.4639 -6.4639 -5.7901 -5.7901 0.9316 0.9316 3.5108 3.5108 5.2568 5.2568 k = 0.4275 0.4142-0.0000 ( 2314 PWs) bands (ev): -6.4488 -6.4488 -5.8045 -5.8045 0.8874 0.8874 3.5916 3.5916 5.2187 5.2187 k = 0.4203 0.4267-0.0000 ( 2312 PWs) bands (ev): -6.4321 -6.4321 -5.8203 -5.8203 0.8441 0.8441 3.6747 3.6747 5.1778 5.1778 k = 0.4130 0.4393-0.0000 ( 2312 PWs) bands (ev): -6.4140 -6.4140 -5.8376 -5.8376 0.8023 0.8023 3.7589 3.7589 5.1342 5.1342 k = 0.4058 0.4518-0.0000 ( 2310 PWs) bands (ev): -6.3943 -6.3943 -5.8565 -5.8565 0.7625 0.7625 3.8435 3.8435 5.0883 5.0883 k = 0.3986 0.4644-0.0000 ( 2316 PWs) bands (ev): -6.3733 -6.3733 -5.8769 -5.8769 0.7253 0.7253 3.9276 3.9276 5.0405 5.0405 k = 0.3913 0.4769-0.0000 ( 2316 PWs) bands (ev): -6.3508 -6.3508 -5.8988 -5.8988 0.6910 0.6910 4.0106 4.0106 4.9909 4.9909 k = 0.3841 0.4895-0.0000 ( 2320 PWs) bands (ev): -6.3269 -6.3269 -5.9221 -5.9221 0.6599 0.6599 4.0918 4.0918 4.9400 4.9400 k = 0.3768 0.5020-0.0000 ( 2312 PWs) bands (ev): -6.3016 -6.3016 -5.9469 -5.9469 0.6325 0.6325 4.1707 4.1707 4.8879 4.8879 k = 0.3696 0.5146-0.0000 ( 2312 PWs) bands (ev): -6.2750 -6.2750 -5.9731 -5.9731 0.6089 0.6089 4.2466 4.2466 4.8351 4.8351 k = 0.3623 0.5271-0.0000 ( 2312 PWs) bands (ev): -6.2472 -6.2472 -6.0007 -6.0007 0.5892 0.5892 4.3191 4.3191 4.7816 4.7816 k = 0.3551 0.5397-0.0000 ( 2304 PWs) bands (ev): -6.2181 -6.2181 -6.0296 -6.0296 0.5738 0.5738 4.3879 4.3879 4.7279 4.7279 k = 0.3478 0.5522-0.0000 ( 2300 PWs) bands (ev): -6.1877 -6.1877 -6.0598 -6.0598 0.5627 0.5627 4.4524 4.4524 4.6742 4.6742 k = 0.3406 0.5648-0.0000 ( 2294 PWs) bands (ev): -6.1563 -6.1563 -6.0912 -6.0912 0.5559 0.5559 4.5124 4.5124 4.6207 4.6207 k = 0.3333 0.5774-0.0000 ( 2298 PWs) bands (ev): -6.1237 -6.1237 -6.1237 -6.1237 0.5537 0.5537 4.5676 4.5676 4.5676 4.5676 k = 0.3333 0.5774-0.0000 ( 2298 PWs) bands (ev): -6.1237 -6.1237 -6.1237 -6.1237 0.5537 0.5537 4.5676 4.5676 4.5676 4.5676 k = 0.3259 0.5645-0.0000 ( 2290 PWs) bands (ev): -6.1581 -6.1581 -6.0893 -6.0893 0.5560 0.5560 4.5142 4.5142 4.6189 4.6189 k = 0.3185 0.5517-0.0000 ( 2302 PWs) bands (ev): -6.1935 -6.1935 -6.0539 -6.0539 0.5632 0.5632 4.4616 4.4616 4.6647 4.6647 k = 0.3111 0.5389-0.0000 ( 2304 PWs) bands (ev): -6.2299 -6.2299 -6.0175 -6.0175 0.5751 0.5751 4.4103 4.4103 4.7050 4.7050 k = 0.3037 0.5260-0.0000 ( 2304 PWs) bands (ev): -6.2672 -6.2672 -5.9802 -5.9802 0.5918 0.5918 4.3603 4.3603 4.7397 4.7397 k = 0.2963 0.5132-0.0000 ( 2304 PWs) bands (ev): -6.3051 -6.3051 -5.9420 -5.9420 0.6133 0.6133 4.3120 4.3120 4.7688 4.7688 k = 0.2889 0.5004-0.0000 ( 2296 PWs) bands (ev): -6.3438 -6.3438 -5.9030 -5.9030 0.6395 0.6395 4.2655 4.2655 4.7924 4.7924 k = 0.2815 0.4875-0.0000 ( 2308 PWs) bands (ev): -6.3830 -6.3830 -5.8634 -5.8634 0.6704 0.6704 4.2209 4.2209 4.8105 4.8105 k = 0.2741 0.4747-0.0000 ( 2308 PWs) bands (ev): -6.4226 -6.4226 -5.8231 -5.8231 0.7060 0.7060 4.1786 4.1786 4.8235 4.8235 k = 0.2667 0.4619-0.0000 ( 2312 PWs) bands (ev): -6.4626 -6.4626 -5.7822 -5.7822 0.7461 0.7461 4.1385 4.1385 4.8315 4.8315 k = 0.2593 0.4491-0.0000 ( 2308 PWs) bands (ev): -6.5028 -6.5028 -5.7409 -5.7409 0.7907 0.7907 4.1010 4.1010 4.8347 4.8347 k = 0.2519 0.4362-0.0000 ( 2298 PWs) bands (ev): -6.5431 -6.5431 -5.6991 -5.6991 0.8397 0.8397 4.0662 4.0662 4.8336 4.8336 k = 0.2444 0.4234-0.0000 ( 2302 PWs) bands (ev): -6.5834 -6.5834 -5.6571 -5.6571 0.8931 0.8931 4.0342 4.0342 4.8284 4.8284 k = 0.2370 0.4106-0.0000 ( 2304 PWs) bands (ev): -6.6237 -6.6237 -5.6149 -5.6149 0.9507 0.9507 4.0051 4.0051 4.8196 4.8196 k = 0.2296 0.3977-0.0000 ( 2304 PWs) bands (ev): -6.6637 -6.6637 -5.5725 -5.5725 1.0125 1.0125 3.9791 3.9791 4.8075 4.8075 k = 0.2222 0.3849-0.0000 ( 2304 PWs) bands (ev): -6.7034 -6.7034 -5.5302 -5.5302 1.0783 1.0783 3.9563 3.9563 4.7925 4.7925 k = 0.2148 0.3721-0.0000 ( 2308 PWs) bands (ev): -6.7428 -6.7428 -5.4879 -5.4879 1.1480 1.1480 3.9369 3.9369 4.7750 4.7750 k = 0.2074 0.3592-0.0000 ( 2302 PWs) bands (ev): -6.7817 -6.7817 -5.4458 -5.4458 1.2216 1.2216 3.9210 3.9210 4.7554 4.7554 k = 0.2000 0.3464-0.0000 ( 2303 PWs) bands (ev): -6.8199 -6.8199 -5.4039 -5.4039 1.2988 1.2988 3.9086 3.9086 4.7341 4.7341 k = 0.1926 0.3336-0.0000 ( 2299 PWs) bands (ev): -6.8575 -6.8575 -5.3625 -5.3625 1.3796 1.3796 3.8998 3.8998 4.7115 4.7115 k = 0.1852 0.3208-0.0000 ( 2287 PWs) bands (ev): -6.8944 -6.8944 -5.3215 -5.3215 1.4638 1.4638 3.8948 3.8948 4.6880 4.6880 k = 0.1778 0.3079-0.0000 ( 2287 PWs) bands (ev): -6.9304 -6.9304 -5.2811 -5.2811 1.5513 1.5513 3.8937 3.8937 4.6638 4.6638 k = 0.1704 0.2951-0.0000 ( 2285 PWs) bands (ev): -6.9655 -6.9655 -5.2414 -5.2414 1.6419 1.6419 3.8965 3.8965 4.6394 4.6394 k = 0.1630 0.2823-0.0000 ( 2289 PWs) bands (ev): -6.9996 -6.9996 -5.2025 -5.2025 1.7354 1.7354 3.9032 3.9032 4.6151 4.6151 k = 0.1556 0.2694-0.0000 ( 2293 PWs) bands (ev): -7.0327 -7.0327 -5.1645 -5.1645 1.8316 1.8316 3.9139 3.9139 4.5911 4.5911 k = 0.1481 0.2566-0.0000 ( 2291 PWs) bands (ev): -7.0646 -7.0646 -5.1275 -5.1275 1.9303 1.9303 3.9287 3.9287 4.5679 4.5679 k = 0.1407 0.2438-0.0000 ( 2291 PWs) bands (ev): -7.0954 -7.0954 -5.0916 -5.0916 2.0312 2.0312 3.9476 3.9476 4.5457 4.5457 k = 0.1333 0.2309-0.0000 ( 2299 PWs) bands (ev): -7.1249 -7.1249 -5.0569 -5.0569 2.1340 2.1340 3.9705 3.9705 4.5248 4.5248 k = 0.1259 0.2181-0.0000 ( 2295 PWs) bands (ev): -7.1531 -7.1531 -5.0234 -5.0234 2.2384 2.2384 3.9974 3.9974 4.5057 4.5057 k = 0.1185 0.2053-0.0000 ( 2295 PWs) bands (ev): -7.1799 -7.1799 -4.9914 -4.9914 2.3440 2.3440 4.0284 4.0284 4.4886 4.4886 k = 0.1111 0.1925-0.0000 ( 2295 PWs) bands (ev): -7.2054 -7.2054 -4.9608 -4.9608 2.4502 2.4502 4.0633 4.0633 4.4740 4.4740 k = 0.1037 0.1796-0.0000 ( 2299 PWs) bands (ev): -7.2294 -7.2294 -4.9318 -4.9318 2.5565 2.5565 4.1020 4.1020 4.4623 4.4623 k = 0.0963 0.1668-0.0000 ( 2299 PWs) bands (ev): -7.2520 -7.2520 -4.9044 -4.9044 2.6622 2.6622 4.1443 4.1443 4.4540 4.4540 k = 0.0889 0.1540-0.0000 ( 2301 PWs) bands (ev): -7.2730 -7.2730 -4.8787 -4.8787 2.7664 2.7664 4.1900 4.1900 4.4496 4.4496 k = 0.0815 0.1411-0.0000 ( 2299 PWs) bands (ev): -7.2924 -7.2924 -4.8548 -4.8548 2.8682 2.8682 4.2388 4.2388 4.4497 4.4497 k = 0.0741 0.1283-0.0000 ( 2307 PWs) bands (ev): -7.3103 -7.3103 -4.8328 -4.8328 2.9664 2.9664 4.2903 4.2903 4.4551 4.4551 k = 0.0667 0.1155-0.0000 ( 2309 PWs) bands (ev): -7.3265 -7.3265 -4.8127 -4.8127 3.0596 3.0596 4.3440 4.3440 4.4663 4.4663 k = 0.0593 0.1026-0.0000 ( 2309 PWs) bands (ev): -7.3411 -7.3411 -4.7945 -4.7945 3.1465 3.1465 4.3992 4.3992 4.4840 4.4840 k = 0.0519 0.0898-0.0000 ( 2309 PWs) bands (ev): -7.3541 -7.3541 -4.7783 -4.7783 3.2255 3.2255 4.4550 4.4550 4.5083 4.5083 k = 0.0444 0.0770-0.0000 ( 2305 PWs) bands (ev): -7.3653 -7.3653 -4.7642 -4.7642 3.2954 3.2954 4.5101 4.5101 4.5389 4.5389 k = 0.0370 0.0642-0.0000 ( 2301 PWs) bands (ev): -7.3749 -7.3749 -4.7522 -4.7522 3.3550 3.3550 4.5632 4.5632 4.5748 4.5748 k = 0.0296 0.0513-0.0000 ( 2297 PWs) bands (ev): -7.3827 -7.3827 -4.7423 -4.7423 3.4038 3.4038 4.6120 4.6120 4.6137 4.6137 k = 0.0222 0.0385-0.0000 ( 2305 PWs) bands (ev): -7.3888 -7.3888 -4.7346 -4.7346 3.4414 3.4414 4.6521 4.6521 4.6544 4.6544 k = 0.0148 0.0257-0.0000 ( 2309 PWs) bands (ev): -7.3932 -7.3932 -4.7291 -4.7291 3.4680 3.4680 4.6852 4.6852 4.6875 4.6875 k = 0.0074 0.0128-0.0000 ( 2317 PWs) bands (ev): -7.3959 -7.3959 -4.7258 -4.7258 3.4838 3.4838 4.7079 4.7079 4.7087 4.7087 k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -7.3968 -7.3968 -4.7247 -4.7247 3.4890 3.4890 4.7160 4.7160 4.7160 4.7160 k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -7.3968 -7.3968 -4.7247 -4.7247 3.4890 3.4890 4.7160 4.7160 4.7160 4.7160 k = 0.0000 0.0000 0.0147 ( 2317 PWs) bands (ev): -7.3957 -7.3957 -4.7247 -4.7247 3.4891 3.4891 4.7174 4.7174 4.7174 4.7174 k = 0.0000 0.0000 0.0294 ( 2317 PWs) bands (ev): -7.3927 -7.3927 -4.7248 -4.7248 3.4896 3.4896 4.7218 4.7218 4.7218 4.7218 k = 0.0000 0.0000 0.0441 ( 2317 PWs) bands (ev): -7.3876 -7.3876 -4.7248 -4.7248 3.4903 3.4903 4.7290 4.7290 4.7290 4.7290 k = 0.0000 0.0000 0.0588 ( 2305 PWs) bands (ev): -7.3805 -7.3805 -4.7249 -4.7249 3.4913 3.4913 4.7390 4.7390 4.7390 4.7390 k = 0.0000 0.0000 0.0735 ( 2305 PWs) bands (ev): -7.3714 -7.3714 -4.7251 -4.7251 3.4925 3.4925 4.7520 4.7520 4.7520 4.7520 k = 0.0000 0.0000 0.0882 ( 2305 PWs) bands (ev): -7.3602 -7.3602 -4.7253 -4.7253 3.4938 3.4938 4.7678 4.7678 4.7678 4.7678 k = 0.0000 0.0000 0.1029 ( 2306 PWs) bands (ev): -7.3471 -7.3471 -4.7257 -4.7257 3.4953 3.4953 4.7866 4.7866 4.7866 4.7866 k = 0.0000 0.0000 0.1176 ( 2300 PWs) bands (ev): -7.3320 -7.3320 -4.7263 -4.7263 3.4968 3.4968 4.8082 4.8082 4.8082 4.8082 k = 0.0000 0.0000 0.1324 ( 2300 PWs) bands (ev): -7.3149 -7.3149 -4.7270 -4.7270 3.4983 3.4983 4.8326 4.8326 4.8326 4.8326 k = 0.0000 0.0000 0.1471 ( 2312 PWs) bands (ev): -7.2959 -7.2959 -4.7282 -4.7282 3.4996 3.4996 4.8600 4.8600 4.8600 4.8600 k = 0.0000 0.0000 0.1618 ( 2330 PWs) bands (ev): -7.2749 -7.2749 -4.7297 -4.7297 3.5007 3.5007 4.8902 4.8902 4.8902 4.8902 k = 0.0000 0.0000 0.1765 ( 2330 PWs) bands (ev): -7.2521 -7.2521 -4.7314 -4.7314 3.5014 3.5014 4.9232 4.9232 4.9232 4.9232 k = 0.0000 0.0000 0.1912 ( 2330 PWs) bands (ev): -7.2273 -7.2273 -4.7337 -4.7337 3.5018 3.5018 4.9592 4.9592 4.9592 4.9592 k = 0.0000 0.0000 0.2059 ( 2324 PWs) bands (ev): -7.2006 -7.2006 -4.7365 -4.7365 3.5016 3.5016 4.9980 4.9980 4.9980 4.9980 k = 0.0000 0.0000 0.2206 ( 2324 PWs) bands (ev): -7.1721 -7.1721 -4.7399 -4.7399 3.5007 3.5007 5.0396 5.0396 5.0396 5.0396 k = 0.0000 0.0000 0.2353 ( 2312 PWs) bands (ev): -7.1417 -7.1417 -4.7440 -4.7440 3.4990 3.4990 5.0841 5.0841 5.0841 5.0841 k = 0.0000 0.0000 0.2500 ( 2318 PWs) bands (ev): -7.1097 -7.1097 -4.7489 -4.7489 3.4964 3.4964 5.1315 5.1315 5.1315 5.1315 k = 0.0000 0.0000 0.2647 ( 2318 PWs) bands (ev): -7.0758 -7.0758 -4.7546 -4.7546 3.4927 3.4927 5.0976 5.0976 5.1817 5.1817 k = 0.0000 0.0000 0.2794 ( 2318 PWs) bands (ev): -7.0403 -7.0403 -4.7614 -4.7614 3.4878 3.4878 4.9419 4.9419 5.2347 5.2347 k = 0.0000 0.0000 0.2941 ( 2324 PWs) bands (ev): -7.0030 -7.0030 -4.7692 -4.7692 3.4816 3.4816 4.7918 4.7918 5.2906 5.2906 k = 0.0000 0.0000 0.3088 ( 2342 PWs) bands (ev): -6.9643 -6.9643 -4.7782 -4.7782 3.4740 3.4740 4.6474 4.6474 5.3493 5.3493 k = 0.0000 0.0000 0.3235 ( 2342 PWs) bands (ev): -6.9238 -6.9238 -4.7885 -4.7885 3.4649 3.4649 4.5087 4.5087 5.4108 5.4108 k = 0.0000 0.0000 0.3382 ( 2342 PWs) bands (ev): -6.8819 -6.8819 -4.8001 -4.8001 3.4543 3.4543 4.3759 4.3759 5.4750 5.4751 k = 0.0000 0.0000 0.3529 ( 2318 PWs) bands (ev): -6.8384 -6.8384 -4.8130 -4.8130 3.4420 3.4420 4.2490 4.2490 5.5421 5.5421 k = 0.0000 0.0000 0.3676 ( 2318 PWs) bands (ev): -6.7935 -6.7935 -4.8275 -4.8275 3.4281 3.4281 4.1281 4.1282 5.6120 5.6120 k = 0.0000 0.0000 0.3824 ( 2342 PWs) bands (ev): -6.7474 -6.7474 -4.8439 -4.8439 3.4125 3.4125 4.0134 4.0134 5.6846 5.6846 k = 0.0000 0.0000 0.3971 ( 2354 PWs) bands (ev): -6.6999 -6.6999 -4.8618 -4.8618 3.3952 3.3952 3.9047 3.9047 5.7599 5.7599 k = 0.0000 0.0000 0.4118 ( 2354 PWs) bands (ev): -6.6511 -6.6511 -4.8815 -4.8815 3.3763 3.3763 3.8022 3.8022 5.8380 5.8380 k = 0.0000 0.0000 0.4265 ( 2348 PWs) bands (ev): -6.6012 -6.6012 -4.9030 -4.9030 3.3560 3.3560 3.7060 3.7060 5.9188 5.9188 k = 0.0000 0.0000 0.4412 ( 2348 PWs) bands (ev): -6.5502 -6.5502 -4.9264 -4.9264 3.3342 3.3342 3.6159 3.6159 6.0022 6.0022 k = 0.0000 0.0000 0.4559 ( 2348 PWs) bands (ev): -6.4982 -6.4982 -4.9518 -4.9518 3.3112 3.3112 3.5322 3.5322 6.0883 6.0883 k = 0.0000 0.0000 0.4706 ( 2348 PWs) bands (ev): -6.4453 -6.4453 -4.9791 -4.9791 3.2872 3.2872 3.4546 3.4546 6.1770 6.1770 k = 0.0000 0.0000 0.4853 ( 2336 PWs) bands (ev): -6.3915 -6.3915 -5.0084 -5.0084 3.2622 3.2622 3.3833 3.3833 6.2682 6.2682 k = 0.0000 0.0000 0.5000 ( 2324 PWs) bands (ev): -6.3370 -6.3370 -5.0397 -5.0397 3.2367 3.2367 3.3182 3.3182 6.3619 6.3619 k = 0.0000 0.0000 0.5147 ( 2324 PWs) bands (ev): -6.2819 -6.2819 -5.0731 -5.0731 3.2107 3.2107 3.2592 3.2592 6.4580 6.4580 k = 0.0000 0.0000 0.5294 ( 2324 PWs) bands (ev): -6.2263 -6.2263 -5.1084 -5.1084 3.1846 3.1846 3.2062 3.2062 6.5564 6.5564 k = 0.0000 0.0000 0.5441 ( 2324 PWs) bands (ev): -6.1702 -6.1702 -5.1457 -5.1457 3.1588 3.1588 3.1592 3.1592 6.6571 6.6571 k = 0.0000 0.0000 0.5588 ( 2324 PWs) bands (ev): -6.1138 -6.1138 -5.1849 -5.1849 3.1179 3.1179 3.1334 3.1334 6.7599 6.7599 k = 0.0000 0.0000 0.5735 ( 2318 PWs) bands (ev): -6.0572 -6.0572 -5.2260 -5.2260 3.0824 3.0824 3.1088 3.1088 6.8646 6.8646 k = 0.0000 0.0000 0.5882 ( 2318 PWs) bands (ev): -6.0005 -6.0005 -5.2689 -5.2689 3.0524 3.0524 3.0853 3.0853 6.9711 6.9711 k = 0.0000 0.0000 0.6029 ( 2342 PWs) bands (ev): -5.9439 -5.9439 -5.3136 -5.3136 3.0277 3.0277 3.0633 3.0633 7.0789 7.0789 k = 0.0000 0.0000 0.6176 ( 2330 PWs) bands (ev): -5.8874 -5.8874 -5.3599 -5.3599 3.0082 3.0082 3.0431 3.0431 7.1879 7.1879 k = 0.0000 0.0000 0.6324 ( 2330 PWs) bands (ev): -5.8312 -5.8312 -5.4076 -5.4076 2.9936 2.9936 3.0250 3.0250 7.2975 7.2975 k = 0.0000 0.0000 0.6471 ( 2330 PWs) bands (ev): -5.7754 -5.7754 -5.4569 -5.4569 2.9838 2.9838 3.0093 3.0093 7.4070 7.4070 k = 0.0000 0.0000 0.6618 ( 2330 PWs) bands (ev): -5.7202 -5.7202 -5.5074 -5.5074 2.9784 2.9784 2.9964 2.9964 7.5155 7.5155 k = 0.0000 0.0000 0.6765 ( 2330 PWs) bands (ev): -5.6656 -5.6656 -5.5591 -5.5591 2.9773 2.9773 2.9865 2.9865 7.6218 7.6218 k = 0.0000 0.0000 0.6912 ( 2330 PWs) bands (ev): -5.6119 -5.6119 -5.6119 -5.6119 2.9801 2.9801 2.9801 2.9801 7.7241 7.7241 k = 0.0000 0.0000 0.6912 ( 2330 PWs) bands (ev): -5.6119 -5.6119 -5.6119 -5.6119 2.9801 2.9801 2.9801 2.9801 7.7241 7.7241 k = 0.0128 0.0074 0.6912 ( 2330 PWs) bands (ev): -5.6116 -5.6116 -5.6116 -5.6116 2.9784 2.9784 2.9784 2.9784 7.7191 7.7203 k = 0.0256 0.0148 0.6912 ( 2330 PWs) bands (ev): -5.6106 -5.6106 -5.6106 -5.6106 2.9732 2.9732 2.9732 2.9732 7.7022 7.7024 k = 0.0385 0.0222 0.6912 ( 2330 PWs) bands (ev): -5.6090 -5.6090 -5.6090 -5.6090 2.9647 2.9647 2.9647 2.9647 7.6759 7.6759 k = 0.0513 0.0296 0.6912 ( 2334 PWs) bands (ev): -5.6068 -5.6068 -5.6068 -5.6068 2.9530 2.9530 2.9530 2.9530 7.6408 7.6408 k = 0.0641 0.0370 0.6912 ( 2336 PWs) bands (ev): -5.6040 -5.6040 -5.6040 -5.6040 2.9381 2.9381 2.9381 2.9381 7.5984 7.5984 k = 0.0769 0.0444 0.6912 ( 2336 PWs) bands (ev): -5.6006 -5.6006 -5.6006 -5.6006 2.9203 2.9203 2.9203 2.9203 7.5501 7.5501 k = 0.0897 0.0518 0.6912 ( 2344 PWs) bands (ev): -5.5966 -5.5966 -5.5966 -5.5966 2.8997 2.8997 2.8997 2.8997 7.4973 7.4973 k = 0.1026 0.0592 0.6912 ( 2336 PWs) bands (ev): -5.5921 -5.5921 -5.5921 -5.5921 2.8766 2.8766 2.8766 2.8766 7.4412 7.4412 k = 0.1154 0.0666 0.6912 ( 2332 PWs) bands (ev): -5.5870 -5.5870 -5.5870 -5.5870 2.8511 2.8511 2.8511 2.8511 7.3828 7.3828 k = 0.1282 0.0740 0.6912 ( 2336 PWs) bands (ev): -5.5814 -5.5814 -5.5814 -5.5814 2.8235 2.8235 2.8235 2.8235 7.3229 7.3231 k = 0.1410 0.0814 0.6912 ( 2336 PWs) bands (ev): -5.5754 -5.5754 -5.5754 -5.5754 2.7941 2.7941 2.7941 2.7941 7.2337 7.2337 k = 0.1538 0.0888 0.6912 ( 2332 PWs) bands (ev): -5.5689 -5.5689 -5.5689 -5.5689 2.7631 2.7631 2.7631 2.7631 7.1325 7.1325 k = 0.1667 0.0962 0.6912 ( 2340 PWs) bands (ev): -5.5620 -5.5620 -5.5620 -5.5620 2.7308 2.7308 2.7308 2.7308 7.0289 7.0289 k = 0.1795 0.1036 0.6912 ( 2334 PWs) bands (ev): -5.5548 -5.5548 -5.5548 -5.5548 2.6974 2.6974 2.6974 2.6974 6.9244 6.9244 k = 0.1923 0.1110 0.6912 ( 2330 PWs) bands (ev): -5.5472 -5.5472 -5.5472 -5.5472 2.6632 2.6632 2.6632 2.6632 6.8203 6.8203 k = 0.2051 0.1184 0.6912 ( 2330 PWs) bands (ev): -5.5394 -5.5394 -5.5394 -5.5394 2.6284 2.6284 2.6284 2.6284 6.7177 6.7177 k = 0.2179 0.1258 0.6912 ( 2322 PWs) bands (ev): -5.5314 -5.5314 -5.5314 -5.5314 2.5932 2.5932 2.5932 2.5932 6.6173 6.6173 k = 0.2308 0.1332 0.6912 ( 2322 PWs) bands (ev): -5.5232 -5.5232 -5.5232 -5.5232 2.5579 2.5579 2.5579 2.5579 6.5196 6.5196 k = 0.2436 0.1406 0.6912 ( 2326 PWs) bands (ev): -5.5148 -5.5148 -5.5148 -5.5148 2.5227 2.5227 2.5227 2.5227 6.4251 6.4251 k = 0.2564 0.1480 0.6912 ( 2332 PWs) bands (ev): -5.5065 -5.5065 -5.5065 -5.5065 2.4878 2.4878 2.4878 2.4878 6.3342 6.3342 k = 0.2692 0.1554 0.6912 ( 2332 PWs) bands (ev): -5.4981 -5.4981 -5.4981 -5.4981 2.4535 2.4535 2.4535 2.4535 6.2471 6.2471 k = 0.2821 0.1628 0.6912 ( 2326 PWs) bands (ev): -5.4897 -5.4897 -5.4897 -5.4897 2.4198 2.4198 2.4198 2.4198 6.1641 6.1641 k = 0.2949 0.1702 0.6912 ( 2322 PWs) bands (ev): -5.4814 -5.4814 -5.4814 -5.4814 2.3871 2.3871 2.3871 2.3871 6.0853 6.0853 k = 0.3077 0.1776 0.6912 ( 2318 PWs) bands (ev): -5.4733 -5.4733 -5.4733 -5.4733 2.3554 2.3554 2.3554 2.3554 6.0108 6.0108 k = 0.3205 0.1850 0.6912 ( 2316 PWs) bands (ev): -5.4653 -5.4653 -5.4653 -5.4653 2.3249 2.3249 2.3249 2.3249 5.9408 5.9408 k = 0.3333 0.1925 0.6912 ( 2304 PWs) bands (ev): -5.4577 -5.4577 -5.4577 -5.4577 2.2958 2.2958 2.2958 2.2958 5.8754 5.8754 k = 0.3462 0.1999 0.6912 ( 2304 PWs) bands (ev): -5.4503 -5.4503 -5.4503 -5.4503 2.2683 2.2683 2.2683 2.2683 5.8146 5.8146 k = 0.3590 0.2073 0.6912 ( 2300 PWs) bands (ev): -5.4434 -5.4434 -5.4434 -5.4434 2.2424 2.2424 2.2424 2.2424 5.7585 5.7585 k = 0.3718 0.2147 0.6912 ( 2296 PWs) bands (ev): -5.4368 -5.4368 -5.4368 -5.4368 2.2183 2.2183 2.2183 2.2183 5.7072 5.7072 k = 0.3846 0.2221 0.6912 ( 2300 PWs) bands (ev): -5.4307 -5.4307 -5.4307 -5.4307 2.1962 2.1962 2.1962 2.1962 5.6606 5.6606 k = 0.3974 0.2295 0.6912 ( 2300 PWs) bands (ev): -5.4252 -5.4252 -5.4252 -5.4252 2.1761 2.1761 2.1761 2.1761 5.6189 5.6189 k = 0.4103 0.2369 0.6912 ( 2304 PWs) bands (ev): -5.4202 -5.4202 -5.4202 -5.4202 2.1581 2.1581 2.1581 2.1581 5.5821 5.5821 k = 0.4231 0.2443 0.6912 ( 2304 PWs) bands (ev): -5.4157 -5.4157 -5.4157 -5.4157 2.1423 2.1423 2.1423 2.1423 5.5501 5.5501 k = 0.4359 0.2517 0.6912 ( 2304 PWs) bands (ev): -5.4119 -5.4119 -5.4119 -5.4119 2.1288 2.1288 2.1288 2.1288 5.5230 5.5230 k = 0.4487 0.2591 0.6912 ( 2308 PWs) bands (ev): -5.4088 -5.4088 -5.4088 -5.4088 2.1177 2.1177 2.1177 2.1177 5.5009 5.5009 k = 0.4615 0.2665 0.6912 ( 2308 PWs) bands (ev): -5.4063 -5.4063 -5.4063 -5.4063 2.1090 2.1090 2.1090 2.1090 5.4836 5.4836 k = 0.4744 0.2739 0.6912 ( 2312 PWs) bands (ev): -5.4045 -5.4045 -5.4045 -5.4045 2.1027 2.1027 2.1027 2.1027 5.4713 5.4713 k = 0.4872 0.2813 0.6912 ( 2312 PWs) bands (ev): -5.4035 -5.4035 -5.4035 -5.4035 2.0990 2.0990 2.0990 2.0990 5.4639 5.4639 k = 0.5000 0.2887 0.6912 ( 2312 PWs) bands (ev): -5.4031 -5.4031 -5.4031 -5.4031 2.0977 2.0977 2.0977 2.0977 5.4614 5.4614 k = 0.5000 0.2887 0.6912 ( 2312 PWs) bands (ev): -5.4031 -5.4031 -5.4031 -5.4031 2.0977 2.0977 2.0977 2.0977 5.4614 5.4614 k = 0.4928 0.3012 0.6912 ( 2312 PWs) bands (ev): -5.4030 -5.4030 -5.4030 -5.4030 2.0986 2.0986 2.0986 2.0986 5.4364 5.4364 k = 0.4855 0.3138 0.6912 ( 2312 PWs) bands (ev): -5.4027 -5.4027 -5.4027 -5.4027 2.1013 2.1013 2.1013 2.1013 5.3699 5.3699 k = 0.4783 0.3263 0.6912 ( 2312 PWs) bands (ev): -5.4021 -5.4021 -5.4021 -5.4021 2.1058 2.1058 2.1058 2.1058 5.2779 5.2779 k = 0.4710 0.3389 0.6912 ( 2310 PWs) bands (ev): -5.4014 -5.4014 -5.4014 -5.4014 2.1120 2.1120 2.1120 2.1120 5.1728 5.1728 k = 0.4638 0.3514 0.6912 ( 2306 PWs) bands (ev): -5.4004 -5.4004 -5.4004 -5.4004 2.1199 2.1199 2.1199 2.1199 5.0619 5.0619 k = 0.4565 0.3640 0.6912 ( 2310 PWs) bands (ev): -5.3993 -5.3993 -5.3993 -5.3993 2.1294 2.1294 2.1294 2.1294 4.9493 4.9493 k = 0.4493 0.3765 0.6912 ( 2310 PWs) bands (ev): -5.3981 -5.3981 -5.3981 -5.3981 2.1404 2.1404 2.1404 2.1404 4.8373 4.8373 k = 0.4420 0.3891 0.6912 ( 2306 PWs) bands (ev): -5.3966 -5.3966 -5.3966 -5.3966 2.1528 2.1528 2.1528 2.1528 4.7275 4.7275 k = 0.4348 0.4016 0.6912 ( 2310 PWs) bands (ev): -5.3951 -5.3951 -5.3951 -5.3951 2.1665 2.1665 2.1665 2.1665 4.6210 4.6210 k = 0.4275 0.4142 0.6912 ( 2314 PWs) bands (ev): -5.3935 -5.3935 -5.3935 -5.3935 2.1812 2.1812 2.1812 2.1812 4.5184 4.5184 k = 0.4203 0.4267 0.6912 ( 2314 PWs) bands (ev): -5.3918 -5.3918 -5.3918 -5.3918 2.1969 2.1969 2.1969 2.1969 4.4204 4.4204 k = 0.4130 0.4393 0.6912 ( 2318 PWs) bands (ev): -5.3900 -5.3900 -5.3900 -5.3900 2.2132 2.2132 2.2132 2.2132 4.3275 4.3275 k = 0.4058 0.4518 0.6912 ( 2322 PWs) bands (ev): -5.3882 -5.3882 -5.3882 -5.3882 2.2299 2.2299 2.2299 2.2299 4.2403 4.2403 k = 0.3986 0.4644 0.6912 ( 2322 PWs) bands (ev): -5.3865 -5.3865 -5.3865 -5.3865 2.2466 2.2466 2.2466 2.2466 4.1593 4.1593 k = 0.3913 0.4769 0.6912 ( 2318 PWs) bands (ev): -5.3847 -5.3847 -5.3847 -5.3847 2.2631 2.2631 2.2631 2.2631 4.0850 4.0850 k = 0.3841 0.4895 0.6912 ( 2314 PWs) bands (ev): -5.3831 -5.3831 -5.3831 -5.3831 2.2789 2.2789 2.2789 2.2789 4.0178 4.0178 k = 0.3768 0.5020 0.6912 ( 2318 PWs) bands (ev): -5.3815 -5.3815 -5.3815 -5.3815 2.2936 2.2936 2.2936 2.2936 3.9583 3.9583 k = 0.3696 0.5146 0.6912 ( 2314 PWs) bands (ev): -5.3801 -5.3801 -5.3801 -5.3801 2.3069 2.3069 2.3069 2.3069 3.9071 3.9071 k = 0.3623 0.5271 0.6912 ( 2314 PWs) bands (ev): -5.3789 -5.3789 -5.3789 -5.3789 2.3182 2.3182 2.3182 2.3182 3.8645 3.8645 k = 0.3551 0.5397 0.6912 ( 2310 PWs) bands (ev): -5.3779 -5.3779 -5.3779 -5.3779 2.3273 2.3273 2.3273 2.3273 3.8310 3.8310 k = 0.3478 0.5522 0.6912 ( 2312 PWs) bands (ev): -5.3771 -5.3771 -5.3771 -5.3771 2.3339 2.3339 2.3339 2.3339 3.8069 3.8069 k = 0.3406 0.5648 0.6912 ( 2316 PWs) bands (ev): -5.3767 -5.3767 -5.3767 -5.3767 2.3379 2.3379 2.3379 2.3379 3.7925 3.7925 k = 0.3333 0.5774 0.6912 ( 2316 PWs) bands (ev): -5.3765 -5.3765 -5.3765 -5.3765 2.3392 2.3392 2.3392 2.3392 3.7877 3.7877 k = 0.3333 0.5774 0.6912 ( 2316 PWs) bands (ev): -5.3765 -5.3765 -5.3765 -5.3765 2.3392 2.3392 2.3392 2.3392 3.7877 3.7877 k = 0.3259 0.5645 0.6912 ( 2314 PWs) bands (ev): -5.3767 -5.3767 -5.3767 -5.3767 2.3379 2.3379 2.3379 2.3379 3.7926 3.7926 k = 0.3185 0.5517 0.6912 ( 2316 PWs) bands (ev): -5.3773 -5.3773 -5.3773 -5.3773 2.3343 2.3343 2.3343 2.3343 3.8072 3.8072 k = 0.3111 0.5389 0.6912 ( 2308 PWs) bands (ev): -5.3782 -5.3782 -5.3782 -5.3782 2.3289 2.3289 2.3289 2.3289 3.8310 3.8310 k = 0.3037 0.5260 0.6912 ( 2308 PWs) bands (ev): -5.3796 -5.3796 -5.3796 -5.3796 2.3222 2.3222 2.3222 2.3222 3.8635 3.8635 k = 0.2963 0.5132 0.6912 ( 2312 PWs) bands (ev): -5.3815 -5.3815 -5.3815 -5.3815 2.3147 2.3147 2.3147 2.3148 3.9041 3.9041 k = 0.2889 0.5004 0.6912 ( 2320 PWs) bands (ev): -5.3838 -5.3838 -5.3838 -5.3838 2.3071 2.3071 2.3071 2.3071 3.9522 3.9522 k = 0.2815 0.4875 0.6912 ( 2324 PWs) bands (ev): -5.3866 -5.3866 -5.3866 -5.3866 2.2998 2.2998 2.2998 2.2998 4.0072 4.0072 k = 0.2741 0.4747 0.6912 ( 2320 PWs) bands (ev): -5.3899 -5.3899 -5.3899 -5.3899 2.2934 2.2934 2.2934 2.2934 4.0687 4.0687 k = 0.2667 0.4619 0.6912 ( 2320 PWs) bands (ev): -5.3937 -5.3937 -5.3937 -5.3937 2.2882 2.2882 2.2882 2.2882 4.1360 4.1360 k = 0.2593 0.4491 0.6912 ( 2324 PWs) bands (ev): -5.3979 -5.3979 -5.3979 -5.3979 2.2847 2.2847 2.2847 2.2847 4.2088 4.2088 k = 0.2519 0.4362 0.6912 ( 2320 PWs) bands (ev): -5.4027 -5.4027 -5.4027 -5.4027 2.2831 2.2831 2.2831 2.2831 4.2868 4.2868 k = 0.2444 0.4234 0.6912 ( 2320 PWs) bands (ev): -5.4079 -5.4079 -5.4079 -5.4079 2.2836 2.2836 2.2836 2.2836 4.3695 4.3695 k = 0.2370 0.4106 0.6912 ( 2316 PWs) bands (ev): -5.4135 -5.4135 -5.4135 -5.4135 2.2865 2.2865 2.2865 2.2865 4.4567 4.4567 k = 0.2296 0.3977 0.6912 ( 2324 PWs) bands (ev): -5.4196 -5.4196 -5.4196 -5.4196 2.2918 2.2918 2.2918 2.2918 4.5481 4.5481 k = 0.2222 0.3849 0.6912 ( 2324 PWs) bands (ev): -5.4261 -5.4261 -5.4261 -5.4261 2.2997 2.2997 2.2997 2.2997 4.6436 4.6436 k = 0.2148 0.3721 0.6912 ( 2322 PWs) bands (ev): -5.4330 -5.4330 -5.4330 -5.4330 2.3101 2.3101 2.3101 2.3101 4.7429 4.7429 k = 0.2074 0.3592 0.6912 ( 2326 PWs) bands (ev): -5.4402 -5.4402 -5.4402 -5.4402 2.3230 2.3230 2.3230 2.3230 4.8458 4.8458 k = 0.2000 0.3464 0.6912 ( 2330 PWs) bands (ev): -5.4478 -5.4478 -5.4478 -5.4478 2.3384 2.3384 2.3384 2.3384 4.9522 4.9522 k = 0.1926 0.3336 0.6912 ( 2330 PWs) bands (ev): -5.4556 -5.4556 -5.4556 -5.4556 2.3563 2.3563 2.3563 2.3563 5.0619 5.0619 k = 0.1852 0.3208 0.6912 ( 2330 PWs) bands (ev): -5.4637 -5.4637 -5.4637 -5.4637 2.3765 2.3765 2.3765 2.3765 5.1748 5.1748 k = 0.1778 0.3079 0.6912 ( 2330 PWs) bands (ev): -5.4719 -5.4719 -5.4719 -5.4719 2.3989 2.3989 2.3989 2.3989 5.2907 5.2907 k = 0.1704 0.2951 0.6912 ( 2322 PWs) bands (ev): -5.4803 -5.4803 -5.4803 -5.4803 2.4234 2.4234 2.4234 2.4234 5.4095 5.4095 k = 0.1630 0.2823 0.6912 ( 2314 PWs) bands (ev): -5.4887 -5.4887 -5.4887 -5.4887 2.4497 2.4497 2.4497 2.4497 5.5310 5.5310 k = 0.1556 0.2694 0.6912 ( 2314 PWs) bands (ev): -5.4973 -5.4973 -5.4973 -5.4973 2.4777 2.4777 2.4777 2.4777 5.6550 5.6550 k = 0.1481 0.2566 0.6912 ( 2314 PWs) bands (ev): -5.5059 -5.5059 -5.5059 -5.5059 2.5072 2.5072 2.5072 2.5072 5.7815 5.7815 k = 0.1407 0.2438 0.6912 ( 2326 PWs) bands (ev): -5.5144 -5.5144 -5.5144 -5.5144 2.5379 2.5379 2.5379 2.5379 5.9100 5.9100 k = 0.1333 0.2309 0.6912 ( 2332 PWs) bands (ev): -5.5228 -5.5228 -5.5228 -5.5228 2.5695 2.5695 2.5695 2.5695 6.0404 6.0404 k = 0.1259 0.2181 0.6912 ( 2332 PWs) bands (ev): -5.5311 -5.5311 -5.5311 -5.5311 2.6019 2.6019 2.6019 2.6019 6.1724 6.1724 k = 0.1185 0.2053 0.6912 ( 2336 PWs) bands (ev): -5.5392 -5.5392 -5.5392 -5.5392 2.6347 2.6347 2.6347 2.6347 6.3055 6.3055 k = 0.1111 0.1925 0.6912 ( 2336 PWs) bands (ev): -5.5471 -5.5471 -5.5471 -5.5471 2.6677 2.6677 2.6677 2.6677 6.4393 6.4394 k = 0.1037 0.1796 0.6912 ( 2332 PWs) bands (ev): -5.5547 -5.5547 -5.5547 -5.5547 2.7005 2.7005 2.7005 2.7005 6.5733 6.5733 k = 0.0963 0.1668 0.6912 ( 2340 PWs) bands (ev): -5.5619 -5.5619 -5.5619 -5.5619 2.7328 2.7328 2.7328 2.7328 6.7064 6.7064 k = 0.0889 0.1540 0.6912 ( 2340 PWs) bands (ev): -5.5688 -5.5688 -5.5688 -5.5688 2.7644 2.7644 2.7644 2.7644 6.8380 6.8380 k = 0.0815 0.1411 0.6912 ( 2336 PWs) bands (ev): -5.5753 -5.5753 -5.5753 -5.5753 2.7948 2.7948 2.7948 2.7948 6.9665 6.9665 k = 0.0741 0.1283 0.6912 ( 2338 PWs) bands (ev): -5.5814 -5.5814 -5.5814 -5.5814 2.8239 2.8239 2.8239 2.8239 7.0905 7.0906 k = 0.0667 0.1155 0.6912 ( 2334 PWs) bands (ev): -5.5870 -5.5870 -5.5870 -5.5870 2.8512 2.8512 2.8512 2.8512 7.2082 7.2082 k = 0.0593 0.1026 0.6912 ( 2334 PWs) bands (ev): -5.5920 -5.5920 -5.5920 -5.5920 2.8766 2.8766 2.8766 2.8766 7.3173 7.3173 k = 0.0519 0.0898 0.6912 ( 2338 PWs) bands (ev): -5.5966 -5.5966 -5.5966 -5.5966 2.8997 2.8997 2.8997 2.8997 7.4156 7.4156 k = 0.0444 0.0770 0.6912 ( 2334 PWs) bands (ev): -5.6006 -5.6006 -5.6006 -5.6006 2.9203 2.9203 2.9203 2.9203 7.5011 7.5011 k = 0.0370 0.0642 0.6912 ( 2338 PWs) bands (ev): -5.6040 -5.6040 -5.6040 -5.6040 2.9381 2.9381 2.9381 2.9381 7.5725 7.5725 k = 0.0296 0.0513 0.6912 ( 2334 PWs) bands (ev): -5.6068 -5.6068 -5.6068 -5.6068 2.9530 2.9530 2.9530 2.9530 7.6294 7.6294 k = 0.0222 0.0385 0.6912 ( 2330 PWs) bands (ev): -5.6090 -5.6090 -5.6090 -5.6090 2.9647 2.9647 2.9647 2.9647 7.6720 7.6720 k = 0.0148 0.0257 0.6912 ( 2330 PWs) bands (ev): -5.6106 -5.6106 -5.6106 -5.6106 2.9732 2.9732 2.9732 2.9732 7.7014 7.7015 k = 0.0074 0.0128 0.6912 ( 2330 PWs) bands (ev): -5.6116 -5.6116 -5.6116 -5.6116 2.9784 2.9784 2.9784 2.9784 7.7189 7.7219 k = 0.0000 0.0000 0.6912 ( 2330 PWs) bands (ev): -5.6119 -5.6119 -5.6119 -5.6119 2.9801 2.9801 2.9801 2.9801 7.7241 7.7241 k = 0.5000 0.2887 0.6912 ( 2312 PWs) bands (ev): -5.4031 -5.4031 -5.4031 -5.4031 2.0977 2.0977 2.0977 2.0977 5.4614 5.4614 k = 0.5000 0.2887 0.6765 ( 2316 PWs) bands (ev): -5.4216 -5.4216 -5.3865 -5.3865 2.0627 2.0627 2.1366 2.1366 5.3657 5.3658 k = 0.5000 0.2887 0.6618 ( 2316 PWs) bands (ev): -5.4419 -5.4419 -5.3719 -5.3719 2.0313 2.0313 2.1796 2.1796 5.2752 5.2752 k = 0.5000 0.2887 0.6471 ( 2316 PWs) bands (ev): -5.4641 -5.4641 -5.3593 -5.3593 2.0035 2.0035 2.2266 2.2266 5.1902 5.1902 k = 0.5000 0.2887 0.6324 ( 2316 PWs) bands (ev): -5.4879 -5.4879 -5.3487 -5.3487 1.9788 1.9788 2.2778 2.2778 5.1111 5.1111 k = 0.5000 0.2887 0.6176 ( 2316 PWs) bands (ev): -5.5132 -5.5132 -5.3402 -5.3402 1.9571 1.9571 2.3331 2.3331 5.0381 5.0381 k = 0.5000 0.2887 0.6029 ( 2316 PWs) bands (ev): -5.5401 -5.5401 -5.3337 -5.3337 1.9380 1.9380 2.3925 2.3925 4.9718 4.9718 k = 0.5000 0.2887 0.5882 ( 2324 PWs) bands (ev): -5.5683 -5.5683 -5.3293 -5.3293 1.9210 1.9210 2.4561 2.4561 4.9125 4.9125 k = 0.5000 0.2887 0.5735 ( 2320 PWs) bands (ev): -5.5976 -5.5976 -5.3268 -5.3268 1.9057 1.9057 2.5236 2.5236 4.8607 4.8607 k = 0.5000 0.2887 0.5588 ( 2318 PWs) bands (ev): -5.6281 -5.6281 -5.3263 -5.3263 1.8918 1.8918 2.5950 2.5950 4.8167 4.8167 k = 0.5000 0.2887 0.5441 ( 2314 PWs) bands (ev): -5.6596 -5.6596 -5.3276 -5.3276 1.8786 1.8786 2.6702 2.6702 4.7810 4.7810 k = 0.5000 0.2887 0.5294 ( 2314 PWs) bands (ev): -5.6919 -5.6919 -5.3307 -5.3307 1.8659 1.8659 2.7490 2.7490 4.7540 4.7540 k = 0.5000 0.2887 0.5147 ( 2314 PWs) bands (ev): -5.7248 -5.7248 -5.3356 -5.3356 1.8531 1.8531 2.8312 2.8312 4.7360 4.7361 k = 0.5000 0.2887 0.5000 ( 2318 PWs) bands (ev): -5.7584 -5.7584 -5.3420 -5.3420 1.8399 1.8399 2.9167 2.9167 4.7274 4.7274 k = 0.5000 0.2887 0.4853 ( 2322 PWs) bands (ev): -5.7924 -5.7924 -5.3499 -5.3499 1.8259 1.8259 3.0051 3.0051 4.6596 4.6596 k = 0.5000 0.2887 0.4706 ( 2318 PWs) bands (ev): -5.8267 -5.8267 -5.3592 -5.3592 1.8107 1.8107 3.0964 3.0964 4.5654 4.5654 k = 0.5000 0.2887 0.4559 ( 2310 PWs) bands (ev): -5.8612 -5.8612 -5.3698 -5.3698 1.7943 1.7943 3.1901 3.1901 4.4741 4.4741 k = 0.5000 0.2887 0.4412 ( 2302 PWs) bands (ev): -5.8957 -5.8957 -5.3815 -5.3815 1.7763 1.7763 3.2862 3.2862 4.3856 4.3856 k = 0.5000 0.2887 0.4265 ( 2308 PWs) bands (ev): -5.9302 -5.9302 -5.3943 -5.3943 1.7569 1.7569 3.3842 3.3842 4.3000 4.3000 k = 0.5000 0.2887 0.4118 ( 2296 PWs) bands (ev): -5.9644 -5.9644 -5.4079 -5.4079 1.7359 1.7359 3.4838 3.4838 4.2173 4.2173 k = 0.5000 0.2887 0.3971 ( 2294 PWs) bands (ev): -5.9984 -5.9984 -5.4223 -5.4223 1.7134 1.7134 3.5848 3.5848 4.1375 4.1375 k = 0.5000 0.2887 0.3824 ( 2294 PWs) bands (ev): -6.0320 -6.0320 -5.4374 -5.4374 1.6897 1.6897 3.6868 3.6868 4.0605 4.0605 k = 0.5000 0.2887 0.3676 ( 2298 PWs) bands (ev): -6.0651 -6.0651 -5.4530 -5.4530 1.6647 1.6647 3.7894 3.7894 3.9865 3.9865 k = 0.5000 0.2887 0.3529 ( 2296 PWs) bands (ev): -6.0976 -6.0976 -5.4690 -5.4690 1.6388 1.6388 3.8922 3.8922 3.9153 3.9153 k = 0.5000 0.2887 0.3382 ( 2296 PWs) bands (ev): -6.1295 -6.1295 -5.4852 -5.4852 1.6121 1.6121 3.8470 3.8470 3.9949 3.9949 k = 0.5000 0.2887 0.3235 ( 2304 PWs) bands (ev): -6.1606 -6.1606 -5.5016 -5.5016 1.5849 1.5849 3.7816 3.7816 4.0971 4.0971 k = 0.5000 0.2887 0.3088 ( 2300 PWs) bands (ev): -6.1908 -6.1908 -5.5180 -5.5180 1.5574 1.5574 3.7191 3.7191 4.1983 4.1983 k = 0.5000 0.2887 0.2941 ( 2300 PWs) bands (ev): -6.2201 -6.2201 -5.5344 -5.5344 1.5299 1.5299 3.6595 3.6595 4.2981 4.2981 k = 0.5000 0.2887 0.2794 ( 2300 PWs) bands (ev): -6.2484 -6.2484 -5.5506 -5.5506 1.5025 1.5025 3.6028 3.6028 4.3960 4.3960 k = 0.5000 0.2887 0.2647 ( 2310 PWs) bands (ev): -6.2756 -6.2756 -5.5666 -5.5666 1.4754 1.4754 3.5490 3.5490 4.4917 4.4917 k = 0.5000 0.2887 0.2500 ( 2310 PWs) bands (ev): -6.3017 -6.3017 -5.5822 -5.5822 1.4488 1.4488 3.4981 3.4981 4.5846 4.5846 k = 0.5000 0.2887 0.2353 ( 2310 PWs) bands (ev): -6.3265 -6.3265 -5.5974 -5.5974 1.4230 1.4230 3.4501 3.4501 4.6744 4.6744 k = 0.5000 0.2887 0.2206 ( 2310 PWs) bands (ev): -6.3502 -6.3502 -5.6120 -5.6120 1.3980 1.3980 3.4050 3.4050 4.7606 4.7606 k = 0.5000 0.2887 0.2059 ( 2306 PWs) bands (ev): -6.3725 -6.3725 -5.6260 -5.6260 1.3741 1.3741 3.3629 3.3629 4.8429 4.8429 k = 0.5000 0.2887 0.1912 ( 2302 PWs) bands (ev): -6.3935 -6.3935 -5.6394 -5.6394 1.3513 1.3513 3.3236 3.3236 4.9208 4.9208 k = 0.5000 0.2887 0.1765 ( 2302 PWs) bands (ev): -6.4131 -6.4131 -5.6520 -5.6520 1.3298 1.3298 3.2872 3.2872 4.9939 4.9939 k = 0.5000 0.2887 0.1618 ( 2306 PWs) bands (ev): -6.4313 -6.4313 -5.6639 -5.6639 1.3096 1.3096 3.2537 3.2537 5.0621 5.0621 k = 0.5000 0.2887 0.1471 ( 2298 PWs) bands (ev): -6.4480 -6.4480 -5.6748 -5.6748 1.2910 1.2910 3.2232 3.2232 5.1250 5.1251 k = 0.5000 0.2887 0.1324 ( 2296 PWs) bands (ev): -6.4632 -6.4632 -5.6849 -5.6849 1.2738 1.2738 3.1955 3.1955 5.1825 5.1825 k = 0.5000 0.2887 0.1176 ( 2300 PWs) bands (ev): -6.4769 -6.4769 -5.6941 -5.6941 1.2583 1.2583 3.1708 3.1708 5.2342 5.2342 k = 0.5000 0.2887 0.1029 ( 2296 PWs) bands (ev): -6.4890 -6.4890 -5.7022 -5.7022 1.2445 1.2445 3.1490 3.1490 5.2801 5.2801 k = 0.5000 0.2887 0.0882 ( 2300 PWs) bands (ev): -6.4996 -6.4996 -5.7094 -5.7094 1.2324 1.2324 3.1300 3.1300 5.3200 5.3200 k = 0.5000 0.2887 0.0735 ( 2304 PWs) bands (ev): -6.5086 -6.5086 -5.7155 -5.7155 1.2221 1.2221 3.1140 3.1140 5.3539 5.3539 k = 0.5000 0.2887 0.0588 ( 2300 PWs) bands (ev): -6.5159 -6.5159 -5.7205 -5.7205 1.2137 1.2137 3.1009 3.1009 5.3817 5.3817 k = 0.5000 0.2887 0.0441 ( 2308 PWs) bands (ev): -6.5217 -6.5217 -5.7244 -5.7244 1.2070 1.2070 3.0907 3.0907 5.4034 5.4034 k = 0.5000 0.2887 0.0294 ( 2310 PWs) bands (ev): -6.5258 -6.5258 -5.7273 -5.7273 1.2023 1.2023 3.0835 3.0835 5.4189 5.4189 k = 0.5000 0.2887 0.0147 ( 2310 PWs) bands (ev): -6.5282 -6.5282 -5.7290 -5.7290 1.1994 1.1994 3.0791 3.0791 5.4281 5.4281 k = 0.5000 0.2887-0.0000 ( 2302 PWs) bands (ev): -6.5291 -6.5291 -5.7295 -5.7295 1.1985 1.1985 3.0776 3.0776 5.4313 5.4313 k = 0.3333 0.5774-0.0000 ( 2298 PWs) bands (ev): -6.1237 -6.1237 -6.1237 -6.1237 0.5537 0.5537 4.5676 4.5676 4.5676 4.5676 k = 0.3333 0.5774 0.0147 ( 2292 PWs) bands (ev): -6.1230 -6.1230 -6.1230 -6.1230 0.5551 0.5551 4.5661 4.5661 4.5661 4.5661 k = 0.3333 0.5774 0.0294 ( 2295 PWs) bands (ev): -6.1209 -6.1209 -6.1209 -6.1209 0.5595 0.5595 4.5616 4.5616 4.5616 4.5616 k = 0.3333 0.5774 0.0441 ( 2301 PWs) bands (ev): -6.1174 -6.1174 -6.1174 -6.1174 0.5669 0.5669 4.5539 4.5539 4.5539 4.5539 k = 0.3333 0.5774 0.0588 ( 2310 PWs) bands (ev): -6.1125 -6.1125 -6.1125 -6.1125 0.5771 0.5771 4.5431 4.5431 4.5431 4.5431 k = 0.3333 0.5774 0.0735 ( 2310 PWs) bands (ev): -6.1063 -6.1063 -6.1063 -6.1063 0.5903 0.5903 4.5291 4.5291 4.5291 4.5291 k = 0.3333 0.5774 0.0882 ( 2295 PWs) bands (ev): -6.0986 -6.0986 -6.0986 -6.0986 0.6064 0.6064 4.5116 4.5116 4.5116 4.5116 k = 0.3333 0.5774 0.1029 ( 2295 PWs) bands (ev): -6.0896 -6.0896 -6.0896 -6.0896 0.6255 0.6255 4.4907 4.4907 4.4907 4.4907 k = 0.3333 0.5774 0.1176 ( 2298 PWs) bands (ev): -6.0793 -6.0793 -6.0793 -6.0793 0.6475 0.6475 4.4660 4.4660 4.4660 4.4660 k = 0.3333 0.5774 0.1324 ( 2304 PWs) bands (ev): -6.0678 -6.0678 -6.0678 -6.0678 0.6724 0.6724 4.4375 4.4375 4.4375 4.4375 k = 0.3333 0.5774 0.1471 ( 2304 PWs) bands (ev): -6.0549 -6.0549 -6.0549 -6.0549 0.7002 0.7002 4.4051 4.4051 4.4051 4.4051 k = 0.3333 0.5774 0.1618 ( 2304 PWs) bands (ev): -6.0409 -6.0409 -6.0409 -6.0409 0.7310 0.7310 4.3686 4.3686 4.3686 4.3686 k = 0.3333 0.5774 0.1765 ( 2304 PWs) bands (ev): -6.0256 -6.0256 -6.0256 -6.0256 0.7647 0.7647 4.3278 4.3278 4.3278 4.3278 k = 0.3333 0.5774 0.1912 ( 2307 PWs) bands (ev): -6.0092 -6.0092 -6.0092 -6.0092 0.8014 0.8014 4.2828 4.2828 4.2828 4.2828 k = 0.3333 0.5774 0.2059 ( 2295 PWs) bands (ev): -5.9917 -5.9917 -5.9917 -5.9917 0.8409 0.8409 4.2336 4.2336 4.2336 4.2336 k = 0.3333 0.5774 0.2206 ( 2301 PWs) bands (ev): -5.9732 -5.9732 -5.9732 -5.9732 0.8834 0.8834 4.1801 4.1801 4.1801 4.1801 k = 0.3333 0.5774 0.2353 ( 2301 PWs) bands (ev): -5.9538 -5.9538 -5.9538 -5.9538 0.9289 0.9289 4.1226 4.1226 4.1226 4.1226 k = 0.3333 0.5774 0.2500 ( 2301 PWs) bands (ev): -5.9334 -5.9334 -5.9334 -5.9334 0.9772 0.9772 4.0611 4.0611 4.0611 4.0611 k = 0.3333 0.5774 0.2647 ( 2295 PWs) bands (ev): -5.9121 -5.9121 -5.9121 -5.9121 1.0285 1.0285 3.9959 3.9959 3.9959 3.9959 k = 0.3333 0.5774 0.2794 ( 2289 PWs) bands (ev): -5.8901 -5.8901 -5.8901 -5.8901 1.0827 1.0827 3.9273 3.9273 3.9273 3.9273 k = 0.3333 0.5774 0.2941 ( 2295 PWs) bands (ev): -5.8674 -5.8674 -5.8674 -5.8674 1.1399 1.1399 3.8557 3.8557 3.8557 3.8557 k = 0.3333 0.5774 0.3088 ( 2295 PWs) bands (ev): -5.8440 -5.8440 -5.8440 -5.8440 1.2000 1.2000 3.7815 3.7815 3.7815 3.7815 k = 0.3333 0.5774 0.3235 ( 2301 PWs) bands (ev): -5.8202 -5.8202 -5.8202 -5.8202 1.2630 1.2630 3.7051 3.7051 3.7051 3.7051 k = 0.3333 0.5774 0.3382 ( 2304 PWs) bands (ev): -5.7959 -5.7959 -5.7959 -5.7959 1.3289 1.3289 3.6269 3.6269 3.6269 3.6269 k = 0.3333 0.5774 0.3529 ( 2304 PWs) bands (ev): -5.7712 -5.7712 -5.7712 -5.7712 1.3978 1.3978 3.5475 3.5475 3.5475 3.5475 k = 0.3333 0.5774 0.3676 ( 2304 PWs) bands (ev): -5.7463 -5.7463 -5.7463 -5.7463 1.4695 1.4695 3.4674 3.4674 3.4674 3.4674 k = 0.3333 0.5774 0.3824 ( 2304 PWs) bands (ev): -5.7213 -5.7213 -5.7213 -5.7213 1.5443 1.5443 3.3869 3.3869 3.3869 3.3869 k = 0.3333 0.5774 0.3971 ( 2310 PWs) bands (ev): -5.6963 -5.6963 -5.6963 -5.6963 1.6219 1.6219 3.3067 3.3067 3.3067 3.3067 k = 0.3333 0.5774 0.4118 ( 2316 PWs) bands (ev): -5.6714 -5.6714 -5.6714 -5.6714 1.7025 1.7025 3.2273 3.2273 3.2273 3.2273 k = 0.3333 0.5774 0.4265 ( 2322 PWs) bands (ev): -5.6466 -5.6466 -5.6466 -5.6466 1.7859 1.7859 3.1489 3.1489 3.1489 3.1489 k = 0.3333 0.5774 0.4412 ( 2322 PWs) bands (ev): -5.6222 -5.6222 -5.6222 -5.6222 1.8724 1.8724 3.0722 3.0722 3.0722 3.0722 k = 0.3333 0.5774 0.4559 ( 2322 PWs) bands (ev): -5.5983 -5.5983 -5.5983 -5.5983 1.9617 1.9617 2.9976 2.9976 2.9976 2.9976 k = 0.3333 0.5774 0.4706 ( 2325 PWs) bands (ev): -5.5750 -5.5750 -5.5750 -5.5750 2.0539 2.0539 2.9253 2.9253 2.9253 2.9253 k = 0.3333 0.5774 0.4853 ( 2319 PWs) bands (ev): -5.5523 -5.5523 -5.5523 -5.5523 2.1491 2.1491 2.8559 2.8559 2.8559 2.8559 k = 0.3333 0.5774 0.5000 ( 2319 PWs) bands (ev): -5.5305 -5.5305 -5.5305 -5.5305 2.2472 2.2472 2.7897 2.7897 2.7897 2.7897 k = 0.3333 0.5774 0.5147 ( 2319 PWs) bands (ev): -5.5097 -5.5097 -5.5097 -5.5097 2.3482 2.3482 2.7270 2.7270 2.7270 2.7270 k = 0.3333 0.5774 0.5294 ( 2319 PWs) bands (ev): -5.4900 -5.4900 -5.4900 -5.4900 2.4522 2.4522 2.6681 2.6681 2.6681 2.6681 k = 0.3333 0.5774 0.5441 ( 2319 PWs) bands (ev): -5.4715 -5.4715 -5.4715 -5.4715 2.5590 2.5590 2.6133 2.6133 2.6133 2.6133 k = 0.3333 0.5774 0.5588 ( 2313 PWs) bands (ev): -5.4543 -5.4543 -5.4543 -5.4543 2.5629 2.5629 2.5629 2.5629 2.6688 2.6688 k = 0.3333 0.5774 0.5735 ( 2322 PWs) bands (ev): -5.4387 -5.4387 -5.4387 -5.4387 2.5172 2.5172 2.5172 2.5172 2.7815 2.7815 k = 0.3333 0.5774 0.5882 ( 2328 PWs) bands (ev): -5.4246 -5.4246 -5.4246 -5.4246 2.4763 2.4763 2.4763 2.4763 2.8971 2.8971 k = 0.3333 0.5774 0.6029 ( 2328 PWs) bands (ev): -5.4121 -5.4121 -5.4121 -5.4121 2.4404 2.4404 2.4404 2.4404 3.0156 3.0156 k = 0.3333 0.5774 0.6176 ( 2328 PWs) bands (ev): -5.4014 -5.4014 -5.4014 -5.4014 2.4098 2.4098 2.4098 2.4098 3.1370 3.1370 k = 0.3333 0.5774 0.6324 ( 2310 PWs) bands (ev): -5.3925 -5.3925 -5.3925 -5.3925 2.3845 2.3845 2.3845 2.3845 3.2613 3.2613 k = 0.3333 0.5774 0.6471 ( 2307 PWs) bands (ev): -5.3855 -5.3855 -5.3855 -5.3855 2.3648 2.3648 2.3648 2.3648 3.3886 3.3886 k = 0.3333 0.5774 0.6618 ( 2307 PWs) bands (ev): -5.3805 -5.3805 -5.3805 -5.3805 2.3506 2.3506 2.3506 2.3506 3.5187 3.5187 k = 0.3333 0.5774 0.6765 ( 2313 PWs) bands (ev): -5.3775 -5.3775 -5.3775 -5.3775 2.3420 2.3420 2.3420 2.3420 3.6517 3.6517 k = 0.3333 0.5774 0.6912 ( 2316 PWs) bands (ev): -5.3765 -5.3765 -5.3765 -5.3765 2.3392 2.3392 2.3392 2.3392 3.7877 3.7877 Writing output data file H2.save init_run : 0.03s CPU 0.12s WALL ( 1 calls) electrons : 15.27s CPU 15.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.26s CPU 15.79s 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 : 0.00s CPU 0.00s WALL ( 364 calls) cegterg : 14.12s CPU 14.43s WALL ( 391 calls) Called by sum_band: Called by *egterg: h_psi : 7.11s CPU 7.52s WALL ( 5794 calls) s_psi : 0.02s CPU 0.02s WALL ( 5794 calls) g_psi : 0.03s CPU 0.03s WALL ( 5039 calls) cdiaghg : 6.42s CPU 6.42s WALL ( 5403 calls) cegterg:over : 0.46s CPU 0.46s WALL ( 5039 calls) cegterg:upda : 0.32s CPU 0.35s WALL ( 5039 calls) cegterg:last : 0.20s CPU 0.18s WALL ( 1155 calls) cdiaghg:chol : 0.35s CPU 0.43s WALL ( 5403 calls) cdiaghg:inve : 0.13s CPU 0.11s WALL ( 5403 calls) cdiaghg:para : 0.49s CPU 0.55s WALL ( 10806 calls) Called by h_psi: h_psi:vloc : 6.96s CPU 7.36s WALL ( 5794 calls) h_psi:vnl : 0.14s CPU 0.14s WALL ( 5794 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 5794 calls) General routines calbec : 0.11s CPU 0.10s WALL ( 5794 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 6.61s CPU 6.96s WALL ( 143548 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.06s WALL ( 728 calls) Parallel routines fft_scatter : 3.00s CPU 3.25s WALL ( 143570 calls) PWSCF : 18.52s CPU 25.59s WALL This run was terminated on: 19:46: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=