Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27: 8 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: ./CsH.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 36 36 10 1008 1008 158 Max 37 37 11 1013 1013 161 Sum 1321 1321 385 36377 36377 5743 bravais-lattice index = 14 lattice parameter (alat) = 7.2188 a.u. unit-cell volume = 376.1721 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.218753 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cs 9.00 132.90550 Cs( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 -0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 -0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 -0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 -0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 -0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 -0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 -0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 -0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 -0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 -0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 -0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 -0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 -0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 -0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 -0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 -0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 -0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 -0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389830 -0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 -0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 -0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 -0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050847 -0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 -0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 -0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 -0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 -0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 -0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 -0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 -0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 -0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 -0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 -0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949152 -0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 -0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 -0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 -0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 -0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 -0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 -0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 -0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 -0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 -0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 -0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 -0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 -0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 -0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 -0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 -0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 -0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 -0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389830), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050847), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949152), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389831 0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949153 0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389831), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050848), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949153), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 Dense grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 270, 18) NL pseudopotentials 0.13 Mb ( 135, 64) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1011) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 270, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 64, 2, 18) The potential is recalculated from file : ./CsH.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.0 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.5 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.0 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.5 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.2 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.7 secs Computing kpt #: 23 total cpu time spent up to now is 8.0 secs Computing kpt #: 24 total cpu time spent up to now is 8.2 secs Computing kpt #: 25 total cpu time spent up to now is 8.4 secs Computing kpt #: 26 total cpu time spent up to now is 8.6 secs Computing kpt #: 27 total cpu time spent up to now is 8.8 secs Computing kpt #: 28 total cpu time spent up to now is 9.0 secs Computing kpt #: 29 total cpu time spent up to now is 9.2 secs Computing kpt #: 30 total cpu time spent up to now is 9.3 secs Computing kpt #: 31 total cpu time spent up to now is 9.5 secs Computing kpt #: 32 total cpu time spent up to now is 9.7 secs Computing kpt #: 33 total cpu time spent up to now is 9.9 secs Computing kpt #: 34 total cpu time spent up to now is 10.1 secs Computing kpt #: 35 total cpu time spent up to now is 10.3 secs Computing kpt #: 36 total cpu time spent up to now is 10.4 secs Computing kpt #: 37 total cpu time spent up to now is 10.6 secs Computing kpt #: 38 total cpu time spent up to now is 10.8 secs Computing kpt #: 39 total cpu time spent up to now is 11.0 secs Computing kpt #: 40 total cpu time spent up to now is 11.1 secs Computing kpt #: 41 total cpu time spent up to now is 11.3 secs Computing kpt #: 42 total cpu time spent up to now is 11.5 secs Computing kpt #: 43 total cpu time spent up to now is 11.6 secs Computing kpt #: 44 total cpu time spent up to now is 11.8 secs Computing kpt #: 45 total cpu time spent up to now is 12.0 secs Computing kpt #: 46 total cpu time spent up to now is 12.1 secs Computing kpt #: 47 total cpu time spent up to now is 12.3 secs Computing kpt #: 48 total cpu time spent up to now is 12.5 secs Computing kpt #: 49 total cpu time spent up to now is 12.6 secs Computing kpt #: 50 total cpu time spent up to now is 12.8 secs Computing kpt #: 51 total cpu time spent up to now is 12.9 secs Computing kpt #: 52 total cpu time spent up to now is 13.1 secs Computing kpt #: 53 total cpu time spent up to now is 13.2 secs Computing kpt #: 54 total cpu time spent up to now is 13.4 secs Computing kpt #: 55 total cpu time spent up to now is 13.6 secs Computing kpt #: 56 total cpu time spent up to now is 13.7 secs Computing kpt #: 57 total cpu time spent up to now is 13.9 secs Computing kpt #: 58 total cpu time spent up to now is 14.0 secs Computing kpt #: 59 total cpu time spent up to now is 14.2 secs Computing kpt #: 60 total cpu time spent up to now is 14.4 secs Computing kpt #: 61 total cpu time spent up to now is 14.5 secs Computing kpt #: 62 total cpu time spent up to now is 14.7 secs Computing kpt #: 63 total cpu time spent up to now is 14.9 secs Computing kpt #: 64 total cpu time spent up to now is 15.1 secs Computing kpt #: 65 total cpu time spent up to now is 15.2 secs Computing kpt #: 66 total cpu time spent up to now is 15.4 secs Computing kpt #: 67 total cpu time spent up to now is 15.6 secs Computing kpt #: 68 total cpu time spent up to now is 15.8 secs Computing kpt #: 69 total cpu time spent up to now is 16.0 secs Computing kpt #: 70 total cpu time spent up to now is 16.2 secs Computing kpt #: 71 total cpu time spent up to now is 16.4 secs Computing kpt #: 72 total cpu time spent up to now is 16.7 secs Computing kpt #: 73 total cpu time spent up to now is 16.9 secs Computing kpt #: 74 total cpu time spent up to now is 17.1 secs Computing kpt #: 75 total cpu time spent up to now is 17.3 secs Computing kpt #: 76 total cpu time spent up to now is 17.6 secs Computing kpt #: 77 total cpu time spent up to now is 17.8 secs Computing kpt #: 78 total cpu time spent up to now is 18.1 secs Computing kpt #: 79 total cpu time spent up to now is 18.3 secs Computing kpt #: 80 total cpu time spent up to now is 18.6 secs Computing kpt #: 81 total cpu time spent up to now is 18.8 secs Computing kpt #: 82 total cpu time spent up to now is 19.1 secs Computing kpt #: 83 total cpu time spent up to now is 19.5 secs Computing kpt #: 84 total cpu time spent up to now is 19.8 secs Computing kpt #: 85 total cpu time spent up to now is 20.1 secs Computing kpt #: 86 total cpu time spent up to now is 20.5 secs Computing kpt #: 87 total cpu time spent up to now is 20.8 secs Computing kpt #: 88 total cpu time spent up to now is 21.1 secs Computing kpt #: 89 total cpu time spent up to now is 21.4 secs Computing kpt #: 90 total cpu time spent up to now is 21.8 secs Computing kpt #: 91 total cpu time spent up to now is 22.1 secs Computing kpt #: 92 total cpu time spent up to now is 22.5 secs Computing kpt #: 93 total cpu time spent up to now is 22.8 secs Computing kpt #: 94 total cpu time spent up to now is 23.1 secs Computing kpt #: 95 total cpu time spent up to now is 23.4 secs Computing kpt #: 96 total cpu time spent up to now is 23.7 secs Computing kpt #: 97 total cpu time spent up to now is 23.9 secs Computing kpt #: 98 total cpu time spent up to now is 24.2 secs Computing kpt #: 99 total cpu time spent up to now is 24.4 secs Computing kpt #: 100 total cpu time spent up to now is 24.7 secs Computing kpt #: 101 total cpu time spent up to now is 24.9 secs Computing kpt #: 102 total cpu time spent up to now is 25.2 secs Computing kpt #: 103 total cpu time spent up to now is 25.4 secs Computing kpt #: 104 total cpu time spent up to now is 25.6 secs Computing kpt #: 105 total cpu time spent up to now is 25.8 secs Computing kpt #: 106 total cpu time spent up to now is 26.0 secs Computing kpt #: 107 total cpu time spent up to now is 26.3 secs Computing kpt #: 108 total cpu time spent up to now is 26.5 secs Computing kpt #: 109 total cpu time spent up to now is 26.7 secs Computing kpt #: 110 total cpu time spent up to now is 27.0 secs Computing kpt #: 111 total cpu time spent up to now is 27.2 secs Computing kpt #: 112 total cpu time spent up to now is 27.4 secs Computing kpt #: 113 total cpu time spent up to now is 27.6 secs Computing kpt #: 114 total cpu time spent up to now is 27.8 secs Computing kpt #: 115 total cpu time spent up to now is 28.1 secs Computing kpt #: 116 total cpu time spent up to now is 28.3 secs Computing kpt #: 117 total cpu time spent up to now is 28.5 secs Computing kpt #: 118 total cpu time spent up to now is 28.7 secs Computing kpt #: 119 total cpu time spent up to now is 29.0 secs Computing kpt #: 120 total cpu time spent up to now is 29.2 secs Computing kpt #: 121 total cpu time spent up to now is 29.4 secs Computing kpt #: 122 total cpu time spent up to now is 29.7 secs Computing kpt #: 123 total cpu time spent up to now is 29.9 secs Computing kpt #: 124 total cpu time spent up to now is 30.1 secs Computing kpt #: 125 total cpu time spent up to now is 30.4 secs Computing kpt #: 126 total cpu time spent up to now is 30.6 secs Computing kpt #: 127 total cpu time spent up to now is 30.9 secs Computing kpt #: 128 total cpu time spent up to now is 31.1 secs Computing kpt #: 129 total cpu time spent up to now is 31.4 secs Computing kpt #: 130 total cpu time spent up to now is 31.7 secs Computing kpt #: 131 total cpu time spent up to now is 31.9 secs Computing kpt #: 132 total cpu time spent up to now is 32.2 secs Computing kpt #: 133 total cpu time spent up to now is 32.5 secs Computing kpt #: 134 total cpu time spent up to now is 32.8 secs Computing kpt #: 135 total cpu time spent up to now is 33.0 secs Computing kpt #: 136 total cpu time spent up to now is 33.3 secs Computing kpt #: 137 total cpu time spent up to now is 33.6 secs Computing kpt #: 138 total cpu time spent up to now is 33.8 secs Computing kpt #: 139 total cpu time spent up to now is 34.1 secs Computing kpt #: 140 total cpu time spent up to now is 34.4 secs Computing kpt #: 141 total cpu time spent up to now is 34.7 secs Computing kpt #: 142 total cpu time spent up to now is 34.9 secs Computing kpt #: 143 total cpu time spent up to now is 35.5 secs Computing kpt #: 144 total cpu time spent up to now is 35.9 secs Computing kpt #: 145 total cpu time spent up to now is 36.5 secs Computing kpt #: 146 total cpu time spent up to now is 36.7 secs Computing kpt #: 147 total cpu time spent up to now is 37.0 secs Computing kpt #: 148 total cpu time spent up to now is 37.5 secs Computing kpt #: 149 total cpu time spent up to now is 37.9 secs Computing kpt #: 150 total cpu time spent up to now is 38.2 secs Computing kpt #: 151 total cpu time spent up to now is 38.4 secs Computing kpt #: 152 total cpu time spent up to now is 38.7 secs Computing kpt #: 153 total cpu time spent up to now is 38.9 secs Computing kpt #: 154 total cpu time spent up to now is 39.2 secs Computing kpt #: 155 total cpu time spent up to now is 39.5 secs Computing kpt #: 156 total cpu time spent up to now is 39.8 secs Computing kpt #: 157 total cpu time spent up to now is 40.2 secs Computing kpt #: 158 total cpu time spent up to now is 40.5 secs Computing kpt #: 159 total cpu time spent up to now is 40.8 secs Computing kpt #: 160 total cpu time spent up to now is 41.2 secs Computing kpt #: 161 total cpu time spent up to now is 41.5 secs Computing kpt #: 162 total cpu time spent up to now is 41.8 secs Computing kpt #: 163 total cpu time spent up to now is 42.1 secs Computing kpt #: 164 total cpu time spent up to now is 42.4 secs Computing kpt #: 165 total cpu time spent up to now is 42.6 secs Computing kpt #: 166 total cpu time spent up to now is 42.9 secs Computing kpt #: 167 total cpu time spent up to now is 43.1 secs Computing kpt #: 168 total cpu time spent up to now is 43.4 secs Computing kpt #: 169 total cpu time spent up to now is 43.7 secs Computing kpt #: 170 total cpu time spent up to now is 43.9 secs Computing kpt #: 171 total cpu time spent up to now is 44.1 secs Computing kpt #: 172 total cpu time spent up to now is 44.4 secs Computing kpt #: 173 total cpu time spent up to now is 44.6 secs Computing kpt #: 174 total cpu time spent up to now is 44.9 secs Computing kpt #: 175 total cpu time spent up to now is 45.1 secs Computing kpt #: 176 total cpu time spent up to now is 45.3 secs Computing kpt #: 177 total cpu time spent up to now is 45.6 secs Computing kpt #: 178 total cpu time spent up to now is 45.8 secs Computing kpt #: 179 total cpu time spent up to now is 46.1 secs Computing kpt #: 180 total cpu time spent up to now is 46.4 secs Computing kpt #: 181 total cpu time spent up to now is 46.8 secs Computing kpt #: 182 total cpu time spent up to now is 47.1 secs Computing kpt #: 183 total cpu time spent up to now is 47.5 secs Computing kpt #: 184 total cpu time spent up to now is 47.8 secs Computing kpt #: 185 total cpu time spent up to now is 48.2 secs Computing kpt #: 186 total cpu time spent up to now is 48.5 secs Computing kpt #: 187 total cpu time spent up to now is 48.8 secs Computing kpt #: 188 total cpu time spent up to now is 49.1 secs Computing kpt #: 189 total cpu time spent up to now is 49.3 secs Computing kpt #: 190 total cpu time spent up to now is 49.5 secs Computing kpt #: 191 total cpu time spent up to now is 49.8 secs Computing kpt #: 192 total cpu time spent up to now is 50.1 secs Computing kpt #: 193 total cpu time spent up to now is 50.4 secs Computing kpt #: 194 total cpu time spent up to now is 50.6 secs Computing kpt #: 195 total cpu time spent up to now is 50.8 secs Computing kpt #: 196 total cpu time spent up to now is 51.1 secs Computing kpt #: 197 total cpu time spent up to now is 51.3 secs Computing kpt #: 198 total cpu time spent up to now is 51.5 secs Computing kpt #: 199 total cpu time spent up to now is 51.7 secs Computing kpt #: 200 total cpu time spent up to now is 52.0 secs Computing kpt #: 201 total cpu time spent up to now is 52.2 secs Computing kpt #: 202 total cpu time spent up to now is 52.4 secs Computing kpt #: 203 total cpu time spent up to now is 52.7 secs Computing kpt #: 204 total cpu time spent up to now is 52.9 secs Computing kpt #: 205 total cpu time spent up to now is 53.1 secs Computing kpt #: 206 total cpu time spent up to now is 53.3 secs Computing kpt #: 207 total cpu time spent up to now is 53.6 secs Computing kpt #: 208 total cpu time spent up to now is 53.8 secs Computing kpt #: 209 total cpu time spent up to now is 54.1 secs Computing kpt #: 210 total cpu time spent up to now is 54.3 secs Computing kpt #: 211 total cpu time spent up to now is 54.5 secs Computing kpt #: 212 total cpu time spent up to now is 54.8 secs Computing kpt #: 213 total cpu time spent up to now is 55.0 secs Computing kpt #: 214 total cpu time spent up to now is 55.3 secs Computing kpt #: 215 total cpu time spent up to now is 55.5 secs Computing kpt #: 216 total cpu time spent up to now is 55.7 secs Computing kpt #: 217 total cpu time spent up to now is 56.0 secs Computing kpt #: 218 total cpu time spent up to now is 56.2 secs Computing kpt #: 219 total cpu time spent up to now is 56.4 secs Computing kpt #: 220 total cpu time spent up to now is 56.6 secs Computing kpt #: 221 total cpu time spent up to now is 56.8 secs Computing kpt #: 222 total cpu time spent up to now is 57.0 secs Computing kpt #: 223 total cpu time spent up to now is 57.3 secs Computing kpt #: 224 total cpu time spent up to now is 57.5 secs Computing kpt #: 225 total cpu time spent up to now is 57.7 secs Computing kpt #: 226 total cpu time spent up to now is 58.0 secs Computing kpt #: 227 total cpu time spent up to now is 58.2 secs Computing kpt #: 228 total cpu time spent up to now is 58.4 secs Computing kpt #: 229 total cpu time spent up to now is 58.6 secs Computing kpt #: 230 total cpu time spent up to now is 58.8 secs Computing kpt #: 231 total cpu time spent up to now is 59.1 secs Computing kpt #: 232 total cpu time spent up to now is 59.3 secs Computing kpt #: 233 total cpu time spent up to now is 59.5 secs Computing kpt #: 234 total cpu time spent up to now is 59.7 secs Computing kpt #: 235 total cpu time spent up to now is 59.9 secs Computing kpt #: 236 total cpu time spent up to now is 60.1 secs Computing kpt #: 237 total cpu time spent up to now is 60.3 secs Computing kpt #: 238 total cpu time spent up to now is 60.5 secs Computing kpt #: 239 total cpu time spent up to now is 60.7 secs Computing kpt #: 240 total cpu time spent up to now is 61.0 secs Computing kpt #: 241 total cpu time spent up to now is 61.2 secs Computing kpt #: 242 total cpu time spent up to now is 61.4 secs Computing kpt #: 243 total cpu time spent up to now is 61.6 secs Computing kpt #: 244 total cpu time spent up to now is 61.8 secs Computing kpt #: 245 total cpu time spent up to now is 62.0 secs Computing kpt #: 246 total cpu time spent up to now is 62.2 secs Computing kpt #: 247 total cpu time spent up to now is 62.4 secs Computing kpt #: 248 total cpu time spent up to now is 62.6 secs Computing kpt #: 249 total cpu time spent up to now is 62.8 secs Computing kpt #: 250 total cpu time spent up to now is 63.0 secs Computing kpt #: 251 total cpu time spent up to now is 63.2 secs Computing kpt #: 252 total cpu time spent up to now is 63.4 secs Computing kpt #: 253 total cpu time spent up to now is 63.6 secs Computing kpt #: 254 total cpu time spent up to now is 63.8 secs Computing kpt #: 255 total cpu time spent up to now is 64.0 secs Computing kpt #: 256 total cpu time spent up to now is 64.3 secs Computing kpt #: 257 total cpu time spent up to now is 64.5 secs Computing kpt #: 258 total cpu time spent up to now is 64.7 secs Computing kpt #: 259 total cpu time spent up to now is 64.8 secs Computing kpt #: 260 total cpu time spent up to now is 65.0 secs Computing kpt #: 261 total cpu time spent up to now is 65.2 secs Computing kpt #: 262 total cpu time spent up to now is 65.3 secs Computing kpt #: 263 total cpu time spent up to now is 65.5 secs Computing kpt #: 264 total cpu time spent up to now is 65.7 secs Computing kpt #: 265 total cpu time spent up to now is 65.8 secs Computing kpt #: 266 total cpu time spent up to now is 66.0 secs Computing kpt #: 267 total cpu time spent up to now is 66.1 secs Computing kpt #: 268 total cpu time spent up to now is 66.3 secs Computing kpt #: 269 total cpu time spent up to now is 66.4 secs Computing kpt #: 270 total cpu time spent up to now is 66.6 secs Computing kpt #: 271 total cpu time spent up to now is 66.7 secs Computing kpt #: 272 total cpu time spent up to now is 66.9 secs Computing kpt #: 273 total cpu time spent up to now is 67.1 secs Computing kpt #: 274 total cpu time spent up to now is 67.2 secs Computing kpt #: 275 total cpu time spent up to now is 67.4 secs Computing kpt #: 276 total cpu time spent up to now is 67.5 secs Computing kpt #: 277 total cpu time spent up to now is 67.7 secs Computing kpt #: 278 total cpu time spent up to now is 67.9 secs Computing kpt #: 279 total cpu time spent up to now is 68.0 secs Computing kpt #: 280 total cpu time spent up to now is 68.4 secs Computing kpt #: 281 total cpu time spent up to now is 68.6 secs Computing kpt #: 282 total cpu time spent up to now is 68.8 secs Computing kpt #: 283 total cpu time spent up to now is 69.0 secs Computing kpt #: 284 total cpu time spent up to now is 69.2 secs Computing kpt #: 285 total cpu time spent up to now is 69.4 secs Computing kpt #: 286 total cpu time spent up to now is 69.5 secs Computing kpt #: 287 total cpu time spent up to now is 69.7 secs Computing kpt #: 288 total cpu time spent up to now is 69.9 secs Computing kpt #: 289 total cpu time spent up to now is 70.0 secs Computing kpt #: 290 total cpu time spent up to now is 70.2 secs Computing kpt #: 291 total cpu time spent up to now is 70.3 secs Computing kpt #: 292 total cpu time spent up to now is 70.5 secs Computing kpt #: 293 total cpu time spent up to now is 70.6 secs Computing kpt #: 294 total cpu time spent up to now is 70.8 secs Computing kpt #: 295 total cpu time spent up to now is 70.9 secs Computing kpt #: 296 total cpu time spent up to now is 71.1 secs Computing kpt #: 297 total cpu time spent up to now is 71.2 secs Computing kpt #: 298 total cpu time spent up to now is 71.4 secs Computing kpt #: 299 total cpu time spent up to now is 71.5 secs Computing kpt #: 300 total cpu time spent up to now is 71.7 secs Computing kpt #: 301 total cpu time spent up to now is 71.8 secs Computing kpt #: 302 total cpu time spent up to now is 72.0 secs Computing kpt #: 303 total cpu time spent up to now is 72.1 secs Computing kpt #: 304 total cpu time spent up to now is 72.2 secs Computing kpt #: 305 total cpu time spent up to now is 72.4 secs Computing kpt #: 306 total cpu time spent up to now is 72.5 secs Computing kpt #: 307 total cpu time spent up to now is 72.7 secs Computing kpt #: 308 total cpu time spent up to now is 72.9 secs Computing kpt #: 309 total cpu time spent up to now is 73.0 secs Computing kpt #: 310 total cpu time spent up to now is 73.2 secs Computing kpt #: 311 total cpu time spent up to now is 73.3 secs Computing kpt #: 312 total cpu time spent up to now is 73.5 secs Computing kpt #: 313 total cpu time spent up to now is 73.7 secs Computing kpt #: 314 total cpu time spent up to now is 73.9 secs Computing kpt #: 315 total cpu time spent up to now is 74.1 secs Computing kpt #: 316 total cpu time spent up to now is 74.3 secs Computing kpt #: 317 total cpu time spent up to now is 74.5 secs Computing kpt #: 318 total cpu time spent up to now is 74.7 secs Computing kpt #: 319 total cpu time spent up to now is 74.9 secs Computing kpt #: 320 total cpu time spent up to now is 75.2 secs Computing kpt #: 321 total cpu time spent up to now is 75.4 secs Computing kpt #: 322 total cpu time spent up to now is 75.6 secs ethr = 1.00E-07, avg # of iterations = 33.8 total cpu time spent up to now is 75.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -15.9283 -15.9283 -3.9129 -3.9129 -2.3408 -2.3408 -2.3408 -2.3408 2.8154 2.8154 7.8143 7.8143 7.8143 7.8143 12.0262 12.0262 13.9205 13.9205 k = 0.0000 0.0119-0.0000 ( 4553 PWs) bands (ev): -15.9280 -15.9280 -3.9135 -3.9135 -2.3429 -2.3429 -2.3405 -2.3405 2.8178 2.8178 7.8151 7.8151 7.8179 7.8179 12.0203 12.0203 13.8932 13.8933 k = 0.0000 0.0238-0.0000 ( 4565 PWs) bands (ev): -15.9273 -15.9273 -3.9156 -3.9156 -2.3492 -2.3492 -2.3397 -2.3397 2.8250 2.8250 7.8176 7.8176 7.8286 7.8286 12.0028 12.0028 13.8217 13.8217 k = 0.0000 0.0357-0.0000 ( 4557 PWs) bands (ev): -15.9260 -15.9260 -3.9190 -3.9190 -2.3597 -2.3597 -2.3385 -2.3385 2.8370 2.8370 7.8218 7.8218 7.8464 7.8464 11.9744 11.9744 13.7236 13.7236 k = 0.0000 0.0476-0.0000 ( 4553 PWs) bands (ev): -15.9242 -15.9242 -3.9238 -3.9238 -2.3740 -2.3740 -2.3367 -2.3367 2.8535 2.8535 7.8277 7.8277 7.8709 7.8709 11.9363 11.9363 13.6110 13.6110 k = 0.0000 0.0595-0.0000 ( 4553 PWs) bands (ev): -15.9219 -15.9219 -3.9300 -3.9300 -2.3920 -2.3920 -2.3345 -2.3345 2.8744 2.8744 7.8352 7.8352 7.9019 7.9019 11.8899 11.8899 13.4905 13.4905 k = 0.0000 0.0714-0.0000 ( 4561 PWs) bands (ev): -15.9192 -15.9192 -3.9378 -3.9378 -2.4132 -2.4132 -2.3318 -2.3318 2.8995 2.8995 7.8443 7.8443 7.9388 7.9388 11.8368 11.8368 13.3659 13.3659 k = 0.0000 0.0833-0.0000 ( 4557 PWs) bands (ev): -15.9159 -15.9159 -3.9472 -3.9472 -2.4373 -2.4373 -2.3286 -2.3286 2.9286 2.9286 7.8551 7.8551 7.9810 7.9810 11.7788 11.7788 13.2392 13.2392 k = 0.0000 0.0952-0.0000 ( 4557 PWs) bands (ev): -15.9122 -15.9122 -3.9583 -3.9583 -2.4638 -2.4638 -2.3250 -2.3250 2.9613 2.9613 7.8674 7.8674 8.0278 8.0278 11.7180 11.7180 13.1117 13.1117 k = 0.0000 0.1071-0.0000 ( 4557 PWs) bands (ev): -15.9081 -15.9081 -3.9711 -3.9711 -2.4923 -2.4923 -2.3209 -2.3209 2.9975 2.9975 7.8813 7.8813 8.0783 8.0783 11.6561 11.6561 12.9845 12.9845 k = 0.0000 0.1190-0.0000 ( 4557 PWs) bands (ev): -15.9036 -15.9036 -3.9857 -3.9857 -2.5222 -2.5222 -2.3164 -2.3164 3.0368 3.0368 7.8967 7.8967 8.1314 8.1314 11.5953 11.5953 12.8580 12.8580 k = 0.0000 0.1310-0.0000 ( 4561 PWs) bands (ev): -15.8987 -15.8987 -4.0023 -4.0023 -2.5532 -2.5532 -2.3116 -2.3116 3.0790 3.0790 7.9135 7.9135 8.1858 8.1858 11.5377 11.5377 12.7328 12.7328 k = 0.0000 0.1429-0.0000 ( 4561 PWs) bands (ev): -15.8934 -15.8934 -4.0209 -4.0209 -2.5846 -2.5846 -2.3064 -2.3064 3.1238 3.1238 7.9318 7.9318 8.2399 8.2399 11.4854 11.4854 12.6094 12.6094 k = 0.0000 0.1548-0.0000 ( 4553 PWs) bands (ev): -15.8877 -15.8877 -4.0415 -4.0415 -2.6161 -2.6161 -2.3008 -2.3008 3.1709 3.1709 7.9514 7.9514 8.2922 8.2922 11.4409 11.4409 12.4880 12.4880 k = 0.0000 0.1667-0.0000 ( 4553 PWs) bands (ev): -15.8818 -15.8818 -4.0642 -4.0642 -2.6472 -2.6472 -2.2950 -2.2950 3.2200 3.2200 7.9723 7.9723 8.3406 8.3406 11.4063 11.4063 12.3690 12.3690 k = 0.0000 0.1786-0.0000 ( 4553 PWs) bands (ev): -15.8756 -15.8756 -4.0889 -4.0889 -2.6776 -2.6776 -2.2889 -2.2889 3.2710 3.2710 7.9944 7.9944 8.3834 8.3834 11.3841 11.3841 12.2526 12.2526 k = 0.0000 0.1905-0.0000 ( 4553 PWs) bands (ev): -15.8691 -15.8691 -4.1156 -4.1156 -2.7068 -2.7068 -2.2825 -2.2825 3.3236 3.3236 8.0177 8.0177 8.4185 8.4185 11.3765 11.3765 12.1389 12.1389 k = 0.0000 0.2024-0.0000 ( 4553 PWs) bands (ev): -15.8624 -15.8624 -4.1442 -4.1442 -2.7347 -2.7347 -2.2760 -2.2760 3.3776 3.3776 8.0420 8.0420 8.4442 8.4442 11.3855 11.3855 12.0283 12.0283 k = 0.0000 0.2143-0.0000 ( 4557 PWs) bands (ev): -15.8555 -15.8555 -4.1746 -4.1746 -2.7609 -2.7609 -2.2692 -2.2692 3.4328 3.4328 8.0674 8.0674 8.4591 8.4591 11.4125 11.4125 11.9209 11.9209 k = 0.0000 0.2262-0.0000 ( 4573 PWs) bands (ev): -15.8485 -15.8485 -4.2066 -4.2066 -2.7855 -2.7855 -2.2623 -2.2623 3.4890 3.4890 8.0936 8.0936 8.4625 8.4625 11.4587 11.4587 11.8169 11.8169 k = 0.0000 0.2381-0.0000 ( 4569 PWs) bands (ev): -15.8414 -15.8414 -4.2400 -4.2400 -2.8082 -2.8082 -2.2554 -2.2554 3.5460 3.5460 8.1205 8.1205 8.4539 8.4539 11.5242 11.5242 11.7165 11.7165 k = 0.0000 0.2500-0.0000 ( 4581 PWs) bands (ev): -15.8342 -15.8342 -4.2746 -4.2746 -2.8290 -2.8290 -2.2483 -2.2483 3.6037 3.6037 8.1481 8.1481 8.4337 8.4337 11.6018 11.6018 11.6270 11.6270 k = 0.0000 0.2619-0.0000 ( 4565 PWs) bands (ev): -15.8270 -15.8270 -4.3100 -4.3100 -2.8479 -2.8479 -2.2413 -2.2413 3.6619 3.6619 8.1762 8.1762 8.4028 8.4028 11.5247 11.5247 11.5962 11.5962 k = 0.0000 0.2738-0.0000 ( 4557 PWs) bands (ev): -15.8199 -15.8199 -4.3461 -4.3461 -2.8649 -2.8649 -2.2342 -2.2342 3.7203 3.7203 8.2048 8.2048 8.3623 8.3623 11.4356 11.4356 11.5046 11.5046 k = 0.0000 0.2857-0.0000 ( 4548 PWs) bands (ev): -15.8127 -15.8127 -4.3825 -4.3825 -2.8802 -2.8802 -2.2272 -2.2272 3.7789 3.7789 8.2335 8.2335 8.3136 8.3136 11.3502 11.3502 11.4170 11.4170 k = 0.0000 0.2976-0.0000 ( 4556 PWs) bands (ev): -15.8057 -15.8057 -4.4189 -4.4189 -2.8938 -2.8938 -2.2204 -2.2204 3.8373 3.8373 8.2582 8.2582 8.2623 8.2623 11.2688 11.2688 11.3335 11.3335 k = 0.0000 0.3095-0.0000 ( 4556 PWs) bands (ev): -15.7988 -15.7988 -4.4549 -4.4549 -2.9058 -2.9058 -2.2136 -2.2136 3.8954 3.8954 8.1975 8.1975 8.2910 8.2910 11.1915 11.1915 11.2543 11.2543 k = 0.0000 0.3214-0.0000 ( 4548 PWs) bands (ev): -15.7921 -15.7921 -4.4904 -4.4904 -2.9163 -2.9163 -2.2070 -2.2070 3.9530 3.9530 8.1331 8.1331 8.3195 8.3195 11.1185 11.1185 11.1793 11.1793 k = 0.0000 0.3333-0.0000 ( 4556 PWs) bands (ev): -15.7856 -15.7856 -4.5250 -4.5250 -2.9255 -2.9255 -2.2007 -2.2007 4.0098 4.0098 8.0662 8.0662 8.3475 8.3475 11.0498 11.0498 11.1088 11.1088 k = 0.0000 0.3452-0.0000 ( 4552 PWs) bands (ev): -15.7793 -15.7793 -4.5583 -4.5583 -2.9335 -2.9335 -2.1946 -2.1946 4.0654 4.0654 7.9980 7.9980 8.3749 8.3749 10.9855 10.9855 11.0428 11.0428 k = 0.0000 0.3571-0.0000 ( 4552 PWs) bands (ev): -15.7734 -15.7734 -4.5903 -4.5903 -2.9404 -2.9404 -2.1888 -2.1888 4.1197 4.1197 7.9297 7.9297 8.4014 8.4014 10.9257 10.9257 10.9813 10.9813 k = 0.0000 0.3690-0.0000 ( 4536 PWs) bands (ev): -15.7678 -15.7678 -4.6206 -4.6206 -2.9463 -2.9463 -2.1833 -2.1833 4.1721 4.1721 7.8623 7.8623 8.4268 8.4268 10.8704 10.8704 10.9245 10.9245 k = 0.0000 0.3810-0.0000 ( 4536 PWs) bands (ev): -15.7625 -15.7625 -4.6489 -4.6489 -2.9513 -2.9513 -2.1781 -2.1781 4.2224 4.2224 7.7968 7.7968 8.4510 8.4510 10.8197 10.8197 10.8724 10.8724 k = 0.0000 0.3929-0.0000 ( 4536 PWs) bands (ev): -15.7577 -15.7577 -4.6752 -4.6752 -2.9555 -2.9555 -2.1734 -2.1734 4.2700 4.2700 7.7341 7.7341 8.4737 8.4737 10.7736 10.7736 10.8251 10.8251 k = 0.0000 0.4048-0.0000 ( 4536 PWs) bands (ev): -15.7532 -15.7532 -4.6992 -4.6992 -2.9591 -2.9591 -2.1691 -2.1691 4.3146 4.3146 7.6752 7.6752 8.4946 8.4946 10.7323 10.7323 10.7826 10.7826 k = 0.0000 0.4167-0.0000 ( 4528 PWs) bands (ev): -15.7492 -15.7492 -4.7207 -4.7207 -2.9620 -2.9620 -2.1652 -2.1652 4.3557 4.3557 7.6207 7.6207 8.5137 8.5137 10.6957 10.6957 10.7450 10.7450 k = 0.0000 0.4286-0.0000 ( 4532 PWs) bands (ev): -15.7457 -15.7457 -4.7397 -4.7397 -2.9644 -2.9644 -2.1618 -2.1618 4.3927 4.3927 7.5716 7.5716 8.5307 8.5307 10.6640 10.6640 10.7123 10.7123 k = 0.0000 0.4405-0.0000 ( 4532 PWs) bands (ev): -15.7427 -15.7427 -4.7559 -4.7559 -2.9664 -2.9664 -2.1588 -2.1588 4.4251 4.4251 7.5285 7.5285 8.5454 8.5454 10.6370 10.6370 10.6846 10.6846 k = 0.0000 0.4524-0.0000 ( 4528 PWs) bands (ev): -15.7402 -15.7402 -4.7693 -4.7693 -2.9679 -2.9679 -2.1564 -2.1564 4.4524 4.4524 7.4922 7.4922 8.5577 8.5577 10.6149 10.6149 10.6619 10.6619 k = 0.0000 0.4643-0.0000 ( 4524 PWs) bands (ev): -15.7383 -15.7383 -4.7799 -4.7799 -2.9690 -2.9690 -2.1545 -2.1545 4.4742 4.4742 7.4633 7.4633 8.5674 8.5674 10.5977 10.5977 10.6442 10.6442 k = 0.0000 0.4762-0.0000 ( 4520 PWs) bands (ev): -15.7369 -15.7369 -4.7874 -4.7874 -2.9698 -2.9698 -2.1531 -2.1531 4.4901 4.4901 7.4422 7.4422 8.5744 8.5744 10.5854 10.5854 10.6315 10.6315 k = 0.0000 0.4881-0.0000 ( 4524 PWs) bands (ev): -15.7361 -15.7361 -4.7920 -4.7920 -2.9703 -2.9703 -2.1523 -2.1523 4.4998 4.4998 7.4294 7.4294 8.5787 8.5787 10.5780 10.5780 10.6239 10.6239 k = 0.0000 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.7358 -15.7358 -4.7935 -4.7935 -2.9704 -2.9704 -2.1520 -2.1520 4.5030 4.5030 7.4252 7.4252 8.5801 8.5801 10.5756 10.5756 10.6214 10.6214 k = 0.0000 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.7358 -15.7358 -4.7935 -4.7935 -2.9704 -2.9704 -2.1520 -2.1520 4.5030 4.5030 7.4252 7.4252 8.5801 8.5801 10.5756 10.5756 10.6214 10.6214 k = 0.0119 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.7355 -15.7355 -4.7933 -4.7933 -2.9713 -2.9713 -2.1533 -2.1533 4.5015 4.5015 7.4288 7.4288 8.5831 8.5831 10.5740 10.5740 10.6200 10.6200 k = 0.0238 0.5000-0.0000 ( 4520 PWs) bands (ev): -15.7348 -15.7348 -4.7926 -4.7926 -2.9738 -2.9738 -2.1571 -2.1571 4.4972 4.4972 7.4397 7.4397 8.5923 8.5923 10.5678 10.5678 10.6173 10.6173 k = 0.0357 0.5000-0.0000 ( 4516 PWs) bands (ev): -15.7336 -15.7336 -4.7915 -4.7915 -2.9780 -2.9780 -2.1632 -2.1632 4.4899 4.4899 7.4575 7.4575 8.6077 8.6077 10.5544 10.5544 10.6167 10.6167 k = 0.0476 0.5000-0.0000 ( 4530 PWs) bands (ev): -15.7319 -15.7319 -4.7900 -4.7900 -2.9840 -2.9840 -2.1715 -2.1715 4.4798 4.4798 7.4820 7.4820 8.6296 8.6296 10.5329 10.5329 10.6198 10.6198 k = 0.0595 0.5000-0.0000 ( 4534 PWs) bands (ev): -15.7297 -15.7297 -4.7880 -4.7880 -2.9918 -2.9918 -2.1818 -2.1818 4.4669 4.4669 7.5126 7.5126 8.6582 8.6582 10.5048 10.5048 10.6261 10.6261 k = 0.0714 0.5000-0.0000 ( 4542 PWs) bands (ev): -15.7271 -15.7271 -4.7857 -4.7857 -3.0017 -3.0017 -2.1936 -2.1936 4.4512 4.4512 7.5488 7.5488 8.6938 8.6938 10.4720 10.4720 10.6352 10.6352 k = 0.0833 0.5000-0.0000 ( 4548 PWs) bands (ev): -15.7240 -15.7240 -4.7830 -4.7830 -3.0135 -3.0135 -2.2068 -2.2068 4.4328 4.4328 7.5897 7.5897 8.7368 8.7368 10.4360 10.4360 10.6465 10.6465 k = 0.0952 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.7205 -15.7205 -4.7801 -4.7801 -3.0276 -3.0276 -2.2209 -2.2209 4.4117 4.4117 7.6347 7.6347 8.7877 8.7877 10.3983 10.3983 10.6599 10.6599 k = 0.1071 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.7166 -15.7166 -4.7768 -4.7768 -3.0439 -3.0439 -2.2355 -2.2355 4.3881 4.3881 7.6828 7.6828 8.8468 8.8468 10.3599 10.3599 10.6752 10.6752 k = 0.1190 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.7123 -15.7123 -4.7734 -4.7734 -3.0625 -3.0625 -2.2502 -2.2502 4.3620 4.3620 7.7333 7.7333 8.9144 8.9144 10.3220 10.3220 10.6923 10.6923 k = 0.1310 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.7076 -15.7076 -4.7698 -4.7698 -3.0835 -3.0835 -2.2646 -2.2646 4.3336 4.3336 7.7854 7.7854 8.9908 8.9908 10.2854 10.2854 10.7111 10.7111 k = 0.1429 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.7026 -15.7026 -4.7662 -4.7662 -3.1067 -3.1067 -2.2785 -2.2785 4.3030 4.3030 7.8383 7.8383 9.0761 9.0761 10.2510 10.2510 10.7317 10.7317 k = 0.1548 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.6973 -15.6973 -4.7625 -4.7625 -3.1322 -3.1322 -2.2915 -2.2915 4.2703 4.2703 7.8917 7.8917 9.1700 9.1700 10.2193 10.2193 10.7538 10.7538 k = 0.1667 0.5000-0.0000 ( 4530 PWs) bands (ev): -15.6916 -15.6916 -4.7590 -4.7590 -3.1598 -3.1598 -2.3035 -2.3035 4.2358 4.2358 7.9450 7.9450 9.2725 9.2725 10.1909 10.1909 10.7776 10.7776 k = 0.1786 0.5000-0.0000 ( 4534 PWs) bands (ev): -15.6857 -15.6857 -4.7555 -4.7555 -3.1892 -3.1892 -2.3142 -2.3142 4.1995 4.1995 7.9979 7.9979 9.3828 9.3828 10.1663 10.1663 10.8028 10.8028 k = 0.1905 0.5000-0.0000 ( 4530 PWs) bands (ev): -15.6796 -15.6796 -4.7523 -4.7523 -3.2203 -3.2203 -2.3237 -2.3237 4.1618 4.1618 8.0503 8.0503 9.5003 9.5003 10.1460 10.1460 10.8294 10.8294 k = 0.2024 0.5000-0.0000 ( 4526 PWs) bands (ev): -15.6732 -15.6732 -4.7494 -4.7494 -3.2526 -3.2526 -2.3318 -2.3318 4.1227 4.1227 8.1021 8.1021 9.6239 9.6239 10.1306 10.1306 10.8573 10.8573 k = 0.2143 0.5000-0.0000 ( 4534 PWs) bands (ev): -15.6667 -15.6667 -4.7469 -4.7469 -3.2858 -3.2858 -2.3386 -2.3386 4.0825 4.0825 8.1533 8.1533 9.7518 9.7518 10.1210 10.1210 10.8865 10.8865 k = 0.2262 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.6601 -15.6601 -4.7449 -4.7449 -3.3197 -3.3197 -2.3441 -2.3441 4.0414 4.0414 8.2039 8.2039 9.8806 9.8806 10.1197 10.1197 10.9168 10.9168 k = 0.2381 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.6534 -15.6534 -4.7434 -4.7434 -3.3537 -3.3537 -2.3484 -2.3484 3.9997 3.9997 8.2540 8.2540 9.9976 9.9976 10.1382 10.1382 10.9481 10.9481 k = 0.2500 0.5000-0.0000 ( 4538 PWs) bands (ev): -15.6466 -15.6466 -4.7426 -4.7426 -3.3876 -3.3876 -2.3516 -2.3516 3.9576 3.9576 8.3036 8.3036 10.0635 10.0635 10.2146 10.2146 10.9804 10.9804 k = 0.2619 0.5000-0.0000 ( 4538 PWs) bands (ev): -15.6397 -15.6397 -4.7425 -4.7425 -3.4210 -3.4210 -2.3539 -2.3539 3.9153 3.9153 8.3528 8.3528 10.0868 10.0868 10.3390 10.3390 11.0134 11.0134 k = 0.2738 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.6329 -15.6329 -4.7431 -4.7431 -3.4535 -3.4535 -2.3552 -2.3552 3.8732 3.8732 8.4016 8.4016 10.1031 10.1031 10.4739 10.4739 11.0470 11.0470 k = 0.2857 0.5000-0.0000 ( 4532 PWs) bands (ev): -15.6262 -15.6262 -4.7446 -4.7446 -3.4849 -3.4849 -2.3558 -2.3558 3.8314 3.8314 8.4498 8.4498 10.1207 10.1207 10.6093 10.6093 11.0812 11.0812 k = 0.2976 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.6195 -15.6195 -4.7468 -4.7468 -3.5148 -3.5148 -2.3557 -2.3557 3.7901 3.7901 8.4976 8.4976 10.1417 10.1417 10.7410 10.7410 11.1156 11.1156 k = 0.3095 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.6130 -15.6130 -4.7499 -4.7499 -3.5432 -3.5432 -2.3550 -2.3550 3.7498 3.7498 8.5448 8.5448 10.1665 10.1665 10.8666 10.8666 11.1502 11.1502 k = 0.3214 0.5000-0.0000 ( 4546 PWs) bands (ev): -15.6067 -15.6067 -4.7537 -4.7537 -3.5697 -3.5697 -2.3539 -2.3539 3.7105 3.7105 8.5913 8.5913 10.1953 10.1953 10.9836 10.9836 11.1847 11.1847 k = 0.3333 0.5000-0.0000 ( 4538 PWs) bands (ev): -15.6005 -15.6005 -4.7582 -4.7582 -3.5943 -3.5943 -2.3524 -2.3524 3.6725 3.6725 8.6369 8.6369 10.2281 10.2281 11.0900 11.0900 11.2192 11.2192 k = 0.3452 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.5946 -15.5946 -4.7634 -4.7634 -3.6169 -3.6169 -2.3507 -2.3507 3.6361 3.6361 8.6815 8.6815 10.2647 10.2647 11.1835 11.1835 11.2536 11.2536 k = 0.3571 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5890 -15.5890 -4.7690 -4.7690 -3.6374 -3.6374 -2.3487 -2.3487 3.6014 3.6014 8.7247 8.7247 10.3050 10.3050 11.2606 11.2606 11.2902 11.2902 k = 0.3690 0.5000-0.0000 ( 4532 PWs) bands (ev): -15.5837 -15.5837 -4.7751 -4.7751 -3.6559 -3.6559 -2.3466 -2.3466 3.5687 3.5687 8.7665 8.7665 10.3489 10.3489 11.3095 11.3095 11.3399 11.3399 k = 0.3810 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.5787 -15.5787 -4.7814 -4.7814 -3.6724 -3.6724 -2.3445 -2.3445 3.5381 3.5381 8.8063 8.8063 10.3961 10.3961 11.3422 11.3422 11.3902 11.3903 k = 0.3929 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5741 -15.5741 -4.7878 -4.7878 -3.6869 -3.6869 -2.3424 -2.3424 3.5099 3.5099 8.8440 8.8440 10.4463 10.4463 11.3711 11.3711 11.4292 11.4292 k = 0.4048 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5699 -15.5699 -4.7940 -4.7940 -3.6995 -3.6995 -2.3403 -2.3403 3.4842 3.4842 8.8792 8.8792 10.4990 10.4990 11.3974 11.3974 11.4561 11.4561 k = 0.4167 0.5000-0.0000 ( 4544 PWs) bands (ev): -15.5662 -15.5662 -4.8001 -4.8001 -3.7103 -3.7103 -2.3384 -2.3384 3.4612 3.4612 8.9114 8.9114 10.5537 10.5537 11.4209 11.4209 11.4718 11.4718 k = 0.4286 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5628 -15.5628 -4.8057 -4.8057 -3.7194 -3.7194 -2.3367 -2.3367 3.4409 3.4409 8.9404 8.9404 10.6097 10.6097 11.4409 11.4409 11.4773 11.4773 k = 0.4405 0.5000-0.0000 ( 4536 PWs) bands (ev): -15.5600 -15.5600 -4.8107 -4.8107 -3.7269 -3.7269 -2.3351 -2.3351 3.4236 3.4236 8.9657 8.9657 10.6659 10.6659 11.4555 11.4555 11.4748 11.4748 k = 0.4524 0.5000-0.0000 ( 4532 PWs) bands (ev): -15.5577 -15.5577 -4.8150 -4.8150 -3.7329 -3.7329 -2.3338 -2.3338 3.4092 3.4092 8.9870 8.9870 10.7205 10.7205 11.4526 11.4526 11.4761 11.4761 k = 0.4643 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.5558 -15.5558 -4.8185 -4.8185 -3.7375 -3.7375 -2.3327 -2.3327 3.3980 3.3980 9.0039 9.0039 10.7711 10.7711 11.4326 11.4326 11.4821 11.4821 k = 0.4762 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.5545 -15.5545 -4.8210 -4.8210 -3.7407 -3.7407 -2.3320 -2.3320 3.3899 3.3899 9.0162 9.0162 10.8137 10.8137 11.4084 11.4084 11.4849 11.4849 k = 0.4881 0.5000-0.0000 ( 4532 PWs) bands (ev): -15.5537 -15.5537 -4.8226 -4.8226 -3.7427 -3.7427 -2.3315 -2.3315 3.3850 3.3850 9.0237 9.0237 10.8431 10.8431 11.3884 11.3884 11.4852 11.4852 k = 0.5000 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5534 -15.5534 -4.8231 -4.8231 -3.7433 -3.7433 -2.3313 -2.3313 3.3834 3.3834 9.0262 9.0262 10.8538 10.8538 11.3806 11.3806 11.4850 11.4850 k = 0.5000 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5534 -15.5534 -4.8231 -4.8231 -3.7433 -3.7433 -2.3313 -2.3313 3.3834 3.3834 9.0262 9.0262 10.8538 10.8538 11.3806 11.3806 11.4850 11.4850 k = 0.4915 0.4915-0.0000 ( 4522 PWs) bands (ev): -15.5537 -15.5537 -4.8226 -4.8226 -3.7426 -3.7426 -2.3315 -2.3315 3.3851 3.3851 9.0237 9.0237 10.8430 10.8430 11.3885 11.3885 11.4852 11.4853 k = 0.4831 0.4831-0.0000 ( 4522 PWs) bands (ev): -15.5545 -15.5545 -4.8210 -4.8210 -3.7407 -3.7407 -2.3320 -2.3320 3.3900 3.3900 9.0161 9.0161 10.8138 10.8138 11.4080 11.4080 11.4860 11.4860 k = 0.4746 0.4746-0.0000 ( 4522 PWs) bands (ev): -15.5559 -15.5559 -4.8183 -4.8183 -3.7375 -3.7375 -2.3328 -2.3328 3.3981 3.3981 9.0033 9.0033 10.7726 10.7726 11.4304 11.4304 11.4869 11.4869 k = 0.4661 0.4661-0.0000 ( 4526 PWs) bands (ev): -15.5577 -15.5577 -4.8146 -4.8146 -3.7330 -3.7330 -2.3339 -2.3339 3.4094 3.4094 8.9855 8.9855 10.7256 10.7256 11.4482 11.4482 11.4879 11.4879 k = 0.4576 0.4576-0.0000 ( 4530 PWs) bands (ev): -15.5601 -15.5601 -4.8098 -4.8098 -3.7272 -3.7272 -2.3353 -2.3353 3.4238 3.4238 8.9628 8.9628 10.6773 10.6773 11.4580 11.4580 11.4887 11.4887 k = 0.4492 0.4492-0.0000 ( 4538 PWs) bands (ev): -15.5631 -15.5631 -4.8040 -4.8040 -3.7201 -3.7201 -2.3369 -2.3369 3.4411 3.4411 8.9351 8.9351 10.6306 10.6306 11.4599 11.4599 11.4888 11.4888 k = 0.4407 0.4407-0.0000 ( 4538 PWs) bands (ev): -15.5665 -15.5665 -4.7971 -4.7971 -3.7117 -3.7117 -2.3389 -2.3389 3.4611 3.4611 8.9029 8.9029 10.5874 10.5874 11.4559 11.4559 11.4875 11.4875 k = 0.4322 0.4322-0.0000 ( 4540 PWs) bands (ev): -15.5704 -15.5704 -4.7892 -4.7892 -3.7021 -3.7021 -2.3412 -2.3412 3.4836 3.4836 8.8663 8.8663 10.5487 10.5487 11.4469 11.4469 11.4848 11.4848 k = 0.4237 0.4237-0.0000 ( 4548 PWs) bands (ev): -15.5749 -15.5749 -4.7802 -4.7802 -3.6911 -3.6911 -2.3437 -2.3437 3.5085 3.5085 8.8259 8.8259 10.5151 10.5151 11.4334 11.4334 11.4811 11.4811 k = 0.4153 0.4153-0.0000 ( 4544 PWs) bands (ev): -15.5798 -15.5798 -4.7702 -4.7702 -3.6787 -3.6787 -2.3464 -2.3464 3.5354 3.5354 8.7823 8.7823 10.4868 10.4868 11.4152 11.4152 11.4773 11.4773 k = 0.4068 0.4068-0.0000 ( 4544 PWs) bands (ev): -15.5851 -15.5851 -4.7592 -4.7592 -3.6651 -3.6651 -2.3493 -2.3493 3.5640 3.5640 8.7361 8.7361 10.4638 10.4638 11.3920 11.3920 11.4737 11.4737 k = 0.3983 0.3983-0.0000 ( 4540 PWs) bands (ev): -15.5910 -15.5910 -4.7472 -4.7472 -3.6502 -3.6502 -2.3525 -2.3525 3.5940 3.5940 8.6880 8.6880 10.4457 10.4457 11.3635 11.3635 11.4707 11.4707 k = 0.3898 0.3898-0.0000 ( 4534 PWs) bands (ev): -15.5972 -15.5972 -4.7342 -4.7342 -3.6339 -3.6339 -2.3558 -2.3558 3.6251 3.6251 8.6389 8.6389 10.4323 10.4323 11.3294 11.3294 11.4688 11.4688 k = 0.3814 0.3814-0.0000 ( 4532 PWs) bands (ev): -15.6039 -15.6039 -4.7203 -4.7203 -3.6164 -3.6164 -2.3593 -2.3593 3.6568 3.6568 8.5895 8.5895 10.4229 10.4229 11.2894 11.2894 11.4679 11.4679 k = 0.3729 0.3729-0.0000 ( 4536 PWs) bands (ev): -15.6109 -15.6109 -4.7053 -4.7053 -3.5975 -3.5975 -2.3629 -2.3629 3.6887 3.6887 8.5406 8.5406 10.4171 10.4171 11.2432 11.2432 11.4685 11.4685 k = 0.3644 0.3644-0.0000 ( 4536 PWs) bands (ev): -15.6183 -15.6183 -4.6895 -4.6895 -3.5773 -3.5773 -2.3666 -2.3666 3.7203 3.7203 8.4930 8.4930 10.4141 10.4141 11.1906 11.1906 11.4707 11.4707 k = 0.3559 0.3559-0.0000 ( 4540 PWs) bands (ev): -15.6261 -15.6261 -4.6728 -4.6728 -3.5558 -3.5558 -2.3704 -2.3704 3.7512 3.7512 8.4475 8.4475 10.4133 10.4133 11.1315 11.1315 11.4747 11.4747 k = 0.3475 0.3475-0.0000 ( 4542 PWs) bands (ev): -15.6342 -15.6342 -4.6551 -4.6551 -3.5331 -3.5331 -2.3742 -2.3742 3.7809 3.7809 8.4047 8.4047 10.4141 10.4141 11.0659 11.0659 11.4806 11.4806 k = 0.3390 0.3390-0.0000 ( 4546 PWs) bands (ev): -15.6426 -15.6426 -4.6367 -4.6367 -3.5091 -3.5091 -2.3780 -2.3780 3.8088 3.8088 8.3651 8.3651 10.4155 10.4155 10.9941 10.9941 11.4886 11.4886 k = 0.3305 0.3305-0.0000 ( 4554 PWs) bands (ev): -15.6512 -15.6512 -4.6174 -4.6174 -3.4838 -3.4838 -2.3818 -2.3818 3.8344 3.8344 8.3295 8.3295 10.4167 10.4167 10.9166 10.9166 11.4989 11.4989 k = 0.3220 0.3220-0.0000 ( 4542 PWs) bands (ev): -15.6602 -15.6602 -4.5973 -4.5973 -3.4573 -3.4573 -2.3856 -2.3856 3.8572 3.8572 8.2982 8.2982 10.4167 10.4167 10.8341 10.8341 11.5117 11.5117 k = 0.3136 0.3136-0.0000 ( 4552 PWs) bands (ev): -15.6693 -15.6693 -4.5765 -4.5765 -3.4297 -3.4297 -2.3893 -2.3893 3.8768 3.8768 8.2716 8.2716 10.4140 10.4140 10.7480 10.7480 11.5269 11.5269 k = 0.3051 0.3051-0.0000 ( 4550 PWs) bands (ev): -15.6787 -15.6787 -4.5550 -4.5550 -3.4009 -3.4009 -2.3929 -2.3929 3.8926 3.8926 8.2500 8.2500 10.4061 10.4061 10.6608 10.6608 11.5447 11.5447 k = 0.2966 0.2966-0.0000 ( 4550 PWs) bands (ev): -15.6882 -15.6882 -4.5328 -4.5328 -3.3710 -3.3710 -2.3963 -2.3963 3.9043 3.9043 8.2334 8.2334 10.3873 10.3873 10.5782 10.5782 11.5653 11.5653 k = 0.2881 0.2881-0.0000 ( 4542 PWs) bands (ev): -15.6979 -15.6979 -4.5100 -4.5100 -3.3400 -3.3400 -2.3995 -2.3995 3.9116 3.9116 8.2218 8.2218 10.3461 10.3461 10.5121 10.5121 11.5886 11.5887 k = 0.2797 0.2797-0.0000 ( 4546 PWs) bands (ev): -15.7077 -15.7077 -4.4867 -4.4867 -3.3080 -3.3080 -2.4025 -2.4025 3.9141 3.9141 8.2151 8.2151 10.2741 10.2741 10.4716 10.4716 11.6149 11.6149 k = 0.2712 0.2712-0.0000 ( 4544 PWs) bands (ev): -15.7176 -15.7176 -4.4629 -4.4629 -3.2750 -3.2750 -2.4053 -2.4053 3.9117 3.9117 8.2129 8.2129 10.1811 10.1811 10.4476 10.4476 11.6441 11.6441 k = 0.2627 0.2627-0.0000 ( 4553 PWs) bands (ev): -15.7275 -15.7275 -4.4387 -4.4387 -3.2411 -3.2411 -2.4077 -2.4077 3.9042 3.9042 8.2146 8.2146 10.0782 10.0782 10.4302 10.4302 11.6763 11.6763 k = 0.2542 0.2542-0.0000 ( 4553 PWs) bands (ev): -15.7375 -15.7375 -4.4141 -4.4141 -3.2063 -3.2063 -2.4099 -2.4099 3.8917 3.8917 8.2196 8.2196 9.9706 9.9706 10.4155 10.4155 11.7116 11.7116 k = 0.2458 0.2458-0.0000 ( 4551 PWs) bands (ev): -15.7475 -15.7475 -4.3893 -4.3893 -3.1708 -3.1708 -2.4117 -2.4117 3.8741 3.8741 8.2268 8.2268 9.8607 9.8607 10.4032 10.4032 11.7500 11.7500 k = 0.2373 0.2373-0.0000 ( 4559 PWs) bands (ev): -15.7574 -15.7574 -4.3642 -4.3642 -3.1346 -3.1346 -2.4131 -2.4131 3.8517 3.8517 8.2353 8.2353 9.7497 9.7497 10.3939 10.3939 11.7915 11.7915 k = 0.2288 0.2288-0.0000 ( 4561 PWs) bands (ev): -15.7674 -15.7674 -4.3391 -4.3391 -3.0978 -3.0978 -2.4141 -2.4141 3.8247 3.8247 8.2439 8.2439 9.6384 9.6384 10.3888 10.3888 11.8362 11.8362 k = 0.2203 0.2203-0.0000 ( 4569 PWs) bands (ev): -15.7772 -15.7772 -4.3139 -4.3139 -3.0604 -3.0604 -2.4147 -2.4147 3.7934 3.7934 8.2516 8.2516 9.5275 9.5275 10.3894 10.3894 11.8841 11.8841 k = 0.2119 0.2119-0.0000 ( 4569 PWs) bands (ev): -15.7869 -15.7869 -4.2888 -4.2888 -3.0226 -3.0226 -2.4148 -2.4148 3.7581 3.7581 8.2571 8.2571 9.4174 9.4174 10.3973 10.3973 11.9352 11.9352 k = 0.2034 0.2034-0.0000 ( 4567 PWs) bands (ev): -15.7965 -15.7965 -4.2639 -4.2639 -2.9844 -2.9844 -2.4145 -2.4145 3.7191 3.7191 8.2595 8.2595 9.3087 9.3087 10.4137 10.4137 11.9896 11.9896 k = 0.1949 0.1949-0.0000 ( 4577 PWs) bands (ev): -15.8059 -15.8059 -4.2392 -4.2392 -2.9460 -2.9460 -2.4137 -2.4137 3.6770 3.6770 8.2581 8.2581 9.2018 9.2018 10.4395 10.4395 12.0472 12.0472 k = 0.1864 0.1864-0.0000 ( 4577 PWs) bands (ev): -15.8152 -15.8152 -4.2148 -4.2148 -2.9075 -2.9075 -2.4124 -2.4124 3.6320 3.6320 8.2523 8.2523 9.0969 9.0969 10.4754 10.4754 12.1079 12.1079 k = 0.1780 0.1780-0.0000 ( 4561 PWs) bands (ev): -15.8242 -15.8242 -4.1909 -4.1909 -2.8690 -2.8690 -2.4106 -2.4106 3.5848 3.5848 8.2419 8.2419 8.9944 8.9944 10.5217 10.5217 12.1719 12.1719 k = 0.1695 0.1695-0.0000 ( 4557 PWs) bands (ev): -15.8330 -15.8330 -4.1675 -4.1675 -2.8306 -2.8306 -2.4084 -2.4084 3.5357 3.5357 8.2271 8.2271 8.8946 8.8946 10.5781 10.5781 12.2390 12.2390 k = 0.1610 0.1610-0.0000 ( 4565 PWs) bands (ev): -15.8415 -15.8415 -4.1447 -4.1447 -2.7925 -2.7925 -2.4057 -2.4057 3.4852 3.4852 8.2083 8.2083 8.7979 8.7979 10.6441 10.6441 12.3092 12.3092 k = 0.1525 0.1525-0.0000 ( 4553 PWs) bands (ev): -15.8497 -15.8497 -4.1226 -4.1226 -2.7548 -2.7548 -2.4026 -2.4026 3.4337 3.4337 8.1859 8.1859 8.7045 8.7045 10.7189 10.7189 12.3824 12.3824 k = 0.1441 0.1441-0.0000 ( 4553 PWs) bands (ev): -15.8576 -15.8576 -4.1013 -4.1013 -2.7177 -2.7177 -2.3991 -2.3991 3.3818 3.3818 8.1606 8.1606 8.6146 8.6146 10.8013 10.8013 12.4584 12.4584 k = 0.1356 0.1356-0.0000 ( 4553 PWs) bands (ev): -15.8652 -15.8652 -4.0809 -4.0809 -2.6813 -2.6813 -2.3953 -2.3953 3.3298 3.3298 8.1331 8.1331 8.5285 8.5285 10.8902 10.8902 12.5373 12.5373 k = 0.1271 0.1271-0.0000 ( 4557 PWs) bands (ev): -15.8725 -15.8725 -4.0614 -4.0614 -2.6458 -2.6458 -2.3912 -2.3912 3.2783 3.2783 8.1041 8.1041 8.4464 8.4464 10.9843 10.9843 12.6186 12.6186 k = 0.1186 0.1186-0.0000 ( 4549 PWs) bands (ev): -15.8794 -15.8794 -4.0429 -4.0429 -2.6113 -2.6113 -2.3868 -2.3868 3.2276 3.2276 8.0744 8.0744 8.3686 8.3686 11.0821 11.0821 12.7024 12.7024 k = 0.1102 0.1102-0.0000 ( 4549 PWs) bands (ev): -15.8858 -15.8858 -4.0255 -4.0255 -2.5781 -2.5781 -2.3823 -2.3823 3.1781 3.1781 8.0444 8.0444 8.2951 8.2951 11.1822 11.1822 12.7882 12.7882 k = 0.1017 0.1017-0.0000 ( 4549 PWs) bands (ev): -15.8919 -15.8919 -4.0092 -4.0092 -2.5464 -2.5464 -2.3776 -2.3776 3.1304 3.1304 8.0148 8.0148 8.2263 8.2263 11.2831 11.2831 12.8757 12.8757 k = 0.0932 0.0932-0.0000 ( 4557 PWs) bands (ev): -15.8976 -15.8976 -3.9941 -3.9941 -2.5162 -2.5162 -2.3729 -2.3729 3.0848 3.0848 7.9861 7.9861 8.1623 8.1623 11.3831 11.3831 12.9648 12.9648 k = 0.0847 0.0847-0.0000 ( 4553 PWs) bands (ev): -15.9028 -15.9028 -3.9802 -3.9802 -2.4879 -2.4879 -2.3683 -2.3683 3.0417 3.0417 7.9587 7.9587 8.1033 8.1033 11.4807 11.4807 13.0553 13.0553 k = 0.0763 0.0763-0.0000 ( 4561 PWs) bands (ev): -15.9075 -15.9075 -3.9675 -3.9675 -2.4615 -2.4615 -2.3638 -2.3638 3.0014 3.0014 7.9330 7.9330 8.0494 8.0494 11.5742 11.5742 13.1475 13.1475 k = 0.0678 0.0678-0.0000 ( 4557 PWs) bands (ev): -15.9118 -15.9118 -3.9561 -3.9561 -2.4373 -2.4373 -2.3594 -2.3594 2.9643 2.9643 7.9093 7.9093 8.0008 8.0008 11.6622 11.6622 13.2417 13.2417 k = 0.0593 0.0593-0.0000 ( 4559 PWs) bands (ev): -15.9157 -15.9157 -3.9460 -3.9460 -2.4155 -2.4155 -2.3554 -2.3554 2.9307 2.9307 7.8878 7.8878 7.9576 7.9576 11.7431 11.7431 13.3384 13.3384 k = 0.0508 0.0508-0.0000 ( 4561 PWs) bands (ev): -15.9190 -15.9190 -3.9373 -3.9373 -2.3962 -2.3962 -2.3518 -2.3518 2.9010 2.9010 7.8688 7.8688 7.9199 7.9199 11.8155 11.8155 13.4376 13.4376 k = 0.0424 0.0424-0.0000 ( 4555 PWs) bands (ev): -15.9218 -15.9218 -3.9298 -3.9298 -2.3796 -2.3796 -2.3485 -2.3485 2.8754 2.8754 7.8524 7.8524 7.8878 7.8878 11.8785 11.8785 13.5388 13.5388 k = 0.0339 0.0339-0.0000 ( 4551 PWs) bands (ev): -15.9241 -15.9241 -3.9237 -3.9237 -2.3658 -2.3658 -2.3458 -2.3458 2.8541 2.8541 7.8388 7.8388 7.8614 7.8614 11.9309 11.9309 13.6405 13.6405 k = 0.0254 0.0254-0.0000 ( 4555 PWs) bands (ev): -15.9260 -15.9260 -3.9190 -3.9190 -2.3549 -2.3549 -2.3436 -2.3436 2.8373 2.8373 7.8281 7.8281 7.8408 7.8408 11.9723 11.9723 13.7392 13.7392 k = 0.0169 0.0169-0.0000 ( 4563 PWs) bands (ev): -15.9273 -15.9273 -3.9156 -3.9156 -2.3471 -2.3471 -2.3420 -2.3420 2.8252 2.8252 7.8204 7.8204 7.8261 7.8261 12.0022 12.0022 13.8282 13.8282 k = 0.0085 0.0085-0.0000 ( 4553 PWs) bands (ev): -15.9280 -15.9280 -3.9136 -3.9136 -2.3423 -2.3423 -2.3411 -2.3411 2.8179 2.8179 7.8158 7.8158 7.8172 7.8172 12.0202 12.0202 13.8947 13.8948 k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -15.9283 -15.9283 -3.9129 -3.9129 -2.3408 -2.3408 -2.3408 -2.3408 2.8154 2.8154 7.8143 7.8143 7.8143 7.8143 12.0262 12.0262 13.9205 13.9205 k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -15.9283 -15.9283 -3.9129 -3.9129 -2.3408 -2.3408 -2.3408 -2.3408 2.8154 2.8154 7.8143 7.8143 7.8143 7.8143 12.0262 12.0262 13.9205 13.9205 k = 0.0069 0.0069 0.0069 ( 4553 PWs) bands (ev): -15.9280 -15.9280 -3.9136 -3.9136 -2.3419 -2.3419 -2.3415 -2.3415 2.8179 2.8179 7.8164 7.8164 7.8166 7.8166 12.0201 12.0201 13.8950 13.8951 k = 0.0139 0.0139 0.0139 ( 4559 PWs) bands (ev): -15.9272 -15.9272 -3.9156 -3.9156 -2.3454 -2.3454 -2.3438 -2.3438 2.8252 2.8252 7.8230 7.8230 7.8237 7.8237 12.0019 12.0019 13.8287 13.8287 k = 0.0208 0.0208 0.0208 ( 4565 PWs) bands (ev): -15.9259 -15.9259 -3.9190 -3.9190 -2.3511 -2.3511 -2.3476 -2.3476 2.8374 2.8374 7.8339 7.8339 7.8354 7.8354 11.9715 11.9715 13.7417 13.7417 k = 0.0278 0.0278 0.0278 ( 4559 PWs) bands (ev): -15.9241 -15.9241 -3.9238 -3.9238 -2.3590 -2.3590 -2.3529 -2.3529 2.8544 2.8544 7.8491 7.8491 7.8519 7.8519 11.9290 11.9290 13.6493 13.6493 k = 0.0347 0.0347 0.0347 ( 4547 PWs) bands (ev): -15.9218 -15.9218 -3.9298 -3.9298 -2.3691 -2.3691 -2.3597 -2.3597 2.8759 2.8759 7.8686 7.8686 7.8729 7.8729 11.8747 11.8747 13.5599 13.5599 k = 0.0417 0.0417 0.0417 ( 4550 PWs) bands (ev): -15.9189 -15.9189 -3.9372 -3.9372 -2.3813 -2.3813 -2.3679 -2.3679 2.9018 2.9018 7.8923 7.8923 7.8986 7.8986 11.8093 11.8093 13.4771 13.4771 k = 0.0486 0.0486 0.0486 ( 4544 PWs) bands (ev): -15.9155 -15.9155 -3.9457 -3.9457 -2.3954 -2.3954 -2.3775 -2.3775 2.9318 2.9318 7.9203 7.9203 7.9288 7.9288 11.7338 11.7338 13.4016 13.4016 k = 0.0556 0.0556 0.0556 ( 4550 PWs) bands (ev): -15.9117 -15.9117 -3.9555 -3.9555 -2.4113 -2.4113 -2.3885 -2.3885 2.9658 2.9658 7.9524 7.9524 7.9634 7.9634 11.6497 11.6497 13.3312 13.3312 k = 0.0625 0.0625 0.0625 ( 4550 PWs) bands (ev): -15.9073 -15.9073 -3.9665 -3.9665 -2.4290 -2.4290 -2.4008 -2.4008 3.0033 3.0033 7.9886 7.9886 8.0024 8.0024 11.5589 11.5589 13.2595 13.2595 k = 0.0694 0.0694 0.0694 ( 4542 PWs) bands (ev): -15.9024 -15.9024 -3.9786 -3.9786 -2.4482 -2.4482 -2.4144 -2.4144 3.0441 3.0441 8.0288 8.0288 8.0457 8.0457 11.4631 11.4631 13.1758 13.1758 k = 0.0764 0.0764 0.0764 ( 4542 PWs) bands (ev): -15.8971 -15.8971 -3.9917 -3.9917 -2.4689 -2.4689 -2.4292 -2.4292 3.0878 3.0878 8.0730 8.0730 8.0932 8.0932 11.3644 11.3644 13.0748 13.0748 k = 0.0833 0.0833 0.0833 ( 4542 PWs) bands (ev): -15.8913 -15.8913 -4.0058 -4.0058 -2.4908 -2.4908 -2.4452 -2.4452 3.1341 3.1341 8.1209 8.1209 8.1447 8.1447 11.2645 11.2645 12.9613 12.9614 k = 0.0903 0.0903 0.0903 ( 4545 PWs) bands (ev): -15.8851 -15.8851 -4.0209 -4.0209 -2.5139 -2.5139 -2.4622 -2.4622 3.1825 3.1825 8.1726 8.1726 8.2002 8.2002 11.1650 11.1650 12.8405 12.8405 k = 0.0972 0.0972 0.0972 ( 4545 PWs) bands (ev): -15.8784 -15.8784 -4.0368 -4.0368 -2.5380 -2.5380 -2.4803 -2.4803 3.2326 3.2326 8.2278 8.2278 8.2595 8.2595 11.0675 11.0675 12.7150 12.7150 k = 0.1042 0.1042 0.1042 ( 4545 PWs) bands (ev): -15.8713 -15.8713 -4.0535 -4.0535 -2.5630 -2.5630 -2.4994 -2.4994 3.2839 3.2839 8.2866 8.2866 8.3224 8.3224 10.9733 10.9733 12.5864 12.5864 k = 0.1111 0.1111 0.1111 ( 4551 PWs) bands (ev): -15.8637 -15.8637 -4.0709 -4.0709 -2.5887 -2.5887 -2.5194 -2.5194 3.3361 3.3361 8.3486 8.3486 8.3888 8.3888 10.8834 10.8834 12.4556 12.4557 k = 0.1181 0.1181 0.1181 ( 4548 PWs) bands (ev): -15.8558 -15.8558 -4.0891 -4.0891 -2.6150 -2.6150 -2.5402 -2.5402 3.3886 3.3886 8.4137 8.4137 8.4585 8.4585 10.7989 10.7989 12.3236 12.3236 k = 0.1250 0.1250 0.1250 ( 4560 PWs) bands (ev): -15.8475 -15.8475 -4.1078 -4.1078 -2.6418 -2.6418 -2.5617 -2.5617 3.4410 3.4410 8.4817 8.4817 8.5312 8.5312 10.7207 10.7207 12.1907 12.1907 k = 0.1319 0.1319 0.1319 ( 4560 PWs) bands (ev): -15.8388 -15.8388 -4.1270 -4.1270 -2.6689 -2.6689 -2.5840 -2.5840 3.4929 3.4929 8.5525 8.5525 8.6066 8.6066 10.6497 10.6497 12.0577 12.0578 k = 0.1389 0.1389 0.1389 ( 4560 PWs) bands (ev): -15.8298 -15.8298 -4.1467 -4.1467 -2.6963 -2.6963 -2.6068 -2.6068 3.5437 3.5437 8.6255 8.6255 8.6845 8.6845 10.5866 10.5866 11.9252 11.9252 k = 0.1458 0.1458 0.1458 ( 4566 PWs) bands (ev): -15.8204 -15.8204 -4.1668 -4.1668 -2.7239 -2.7239 -2.6303 -2.6303 3.5931 3.5931 8.7006 8.7006 8.7644 8.7644 10.5319 10.5319 11.7938 11.8040 k = 0.1528 0.1528 0.1528 ( 4554 PWs) bands (ev): -15.8107 -15.8107 -4.1872 -4.1872 -2.7514 -2.7514 -2.6541 -2.6541 3.6406 3.6406 8.7774 8.7774 8.8459 8.8459 10.4864 10.4864 11.6641 11.6641 k = 0.1597 0.1597 0.1597 ( 4560 PWs) bands (ev): -15.8007 -15.8007 -4.2078 -4.2078 -2.7790 -2.7790 -2.6784 -2.6784 3.6858 3.6858 8.8552 8.8552 8.9283 8.9283 10.4505 10.4505 11.5367 11.5367 k = 0.1667 0.1667 0.1667 ( 4566 PWs) bands (ev): -15.7904 -15.7904 -4.2287 -4.2287 -2.8064 -2.8064 -2.7031 -2.7031 3.7284 3.7284 8.9334 8.9334 9.0109 9.0109 10.4246 10.4246 11.4127 11.4127 k = 0.1736 0.1736 0.1736 ( 4560 PWs) bands (ev): -15.7798 -15.7798 -4.2497 -4.2497 -2.8336 -2.8336 -2.7280 -2.7280 3.7681 3.7681 9.0111 9.0111 9.0927 9.0927 10.4092 10.4092 11.2929 11.2929 k = 0.1806 0.1806 0.1806 ( 4554 PWs) bands (ev): -15.7691 -15.7691 -4.2708 -4.2708 -2.8605 -2.8605 -2.7531 -2.7531 3.8047 3.8047 9.0873 9.0873 9.1724 9.1724 10.4045 10.4045 11.1787 11.1787 k = 0.1875 0.1875 0.1875 ( 4548 PWs) bands (ev): -15.7581 -15.7581 -4.2919 -4.2919 -2.8871 -2.8871 -2.7784 -2.7784 3.8379 3.8379 9.1603 9.1603 9.2480 9.2480 10.4107 10.4107 11.0717 11.0717 k = 0.1944 0.1944 0.1944 ( 4557 PWs) bands (ev): -15.7469 -15.7469 -4.3130 -4.3130 -2.9133 -2.9133 -2.8038 -2.8038 3.8677 3.8677 9.2281 9.2281 9.3172 9.3172 10.4277 10.4277 10.9742 10.9742 k = 0.2014 0.2014 0.2014 ( 4551 PWs) bands (ev): -15.7355 -15.7355 -4.3340 -4.3340 -2.9391 -2.9391 -2.8292 -2.8292 3.8940 3.8940 9.2883 9.2883 9.3769 9.3769 10.4554 10.4554 10.8890 10.8890 k = 0.2083 0.2083 0.2083 ( 4539 PWs) bands (ev): -15.7239 -15.7239 -4.3549 -4.3549 -2.9644 -2.9644 -2.8545 -2.8545 3.9169 3.9169 9.3376 9.3376 9.4231 9.4231 10.4931 10.4931 10.8199 10.8199 k = 0.2153 0.2153 0.2153 ( 4545 PWs) bands (ev): -15.7123 -15.7123 -4.3756 -4.3756 -2.9892 -2.9892 -2.8798 -2.8798 3.9364 3.9364 9.3722 9.3722 9.4519 9.4519 10.5395 10.5395 10.7719 10.7719 k = 0.2222 0.2222 0.2222 ( 4539 PWs) bands (ev): -15.7005 -15.7005 -4.3961 -4.3961 -3.0134 -3.0134 -2.9050 -2.9050 3.9527 3.9527 9.3888 9.3888 9.4601 9.4601 10.5912 10.5912 10.7514 10.7514 k = 0.2292 0.2292 0.2292 ( 4533 PWs) bands (ev): -15.6886 -15.6886 -4.4165 -4.4165 -3.0370 -3.0370 -2.9300 -2.9300 3.9661 3.9661 9.3852 9.3852 9.4462 9.4462 10.6419 10.6419 10.7667 10.7667 k = 0.2361 0.2361 0.2361 ( 4527 PWs) bands (ev): -15.6767 -15.6767 -4.4365 -4.4365 -3.0600 -3.0600 -2.9547 -2.9547 3.9767 3.9767 9.3612 9.3612 9.4115 9.4115 10.6894 10.6894 10.8194 10.8194 k = 0.2431 0.2431 0.2431 ( 4533 PWs) bands (ev): -15.6647 -15.6647 -4.4562 -4.4562 -3.0824 -3.0824 -2.9792 -2.9792 3.9849 3.9849 9.3189 9.3189 9.3592 9.3592 10.7426 10.7426 10.8976 10.8976 k = 0.2500 0.2500 0.2500 ( 4515 PWs) bands (ev): -15.6527 -15.6527 -4.4757 -4.4757 -3.1042 -3.1042 -3.0033 -3.0033 3.9910 3.9910 9.2616 9.2616 9.2933 9.2933 10.8079 10.8079 10.9853 10.9853 k = 0.2569 0.2569 0.2569 ( 4527 PWs) bands (ev): -15.6407 -15.6407 -4.4947 -4.4947 -3.1253 -3.1253 -3.0271 -3.0271 3.9955 3.9955 9.1930 9.1930 9.2174 9.2174 10.8855 10.8855 11.0771 11.0771 k = 0.2639 0.2639 0.2639 ( 4524 PWs) bands (ev): -15.6287 -15.6287 -4.5134 -4.5134 -3.1457 -3.1457 -3.0506 -3.0506 3.9986 3.9986 9.1162 9.1162 9.1348 9.1348 10.9729 10.9729 11.1802 11.1803 k = 0.2708 0.2708 0.2708 ( 4539 PWs) bands (ev): -15.6168 -15.6168 -4.5317 -4.5317 -3.1654 -3.1654 -3.0735 -3.0735 4.0008 4.0008 9.0341 9.0341 9.0479 9.0479 11.0648 11.0648 11.2740 11.2740 k = 0.2778 0.2778 0.2778 ( 4539 PWs) bands (ev): -15.6049 -15.6049 -4.5496 -4.5496 -3.1845 -3.1845 -3.0961 -3.0961 4.0024 4.0024 8.9485 8.9485 8.9583 8.9583 11.1436 11.1436 11.3166 11.3166 k = 0.2847 0.2847 0.2847 ( 4545 PWs) bands (ev): -15.5932 -15.5932 -4.5671 -4.5671 -3.2029 -3.2029 -3.1181 -3.1181 4.0039 4.0039 8.8610 8.8610 8.8675 8.8675 11.1397 11.1397 11.3612 11.3612 k = 0.2917 0.2917 0.2917 ( 4557 PWs) bands (ev): -15.5815 -15.5815 -4.5841 -4.5841 -3.2207 -3.2207 -3.1397 -3.1397 4.0055 4.0055 8.7728 8.7728 8.7764 8.7764 11.0363 11.0363 11.4594 11.4594 k = 0.2986 0.2986 0.2986 ( 4560 PWs) bands (ev): -15.5700 -15.5700 -4.6007 -4.6007 -3.2377 -3.2377 -3.1607 -3.1607 4.0076 4.0076 8.6847 8.6847 8.6857 8.6857 10.8956 10.8956 11.5779 11.5779 k = 0.3056 0.3056 0.3056 ( 4554 PWs) bands (ev): -15.5586 -15.5586 -4.6168 -4.6168 -3.2541 -3.2541 -3.1811 -3.1811 4.0106 4.0106 8.5961 8.5961 8.5973 8.5973 10.7404 10.7404 11.7047 11.7047 k = 0.3125 0.3125 0.3125 ( 4554 PWs) bands (ev): -15.5475 -15.5475 -4.6324 -4.6324 -3.2699 -3.2699 -3.2009 -3.2009 4.0147 4.0147 8.5079 8.5079 8.5112 8.5112 10.5777 10.5777 11.8368 11.8368 k = 0.3194 0.3194 0.3194 ( 4548 PWs) bands (ev): -15.5365 -15.5365 -4.6475 -4.6475 -3.2850 -3.2850 -3.2202 -3.2202 4.0202 4.0202 8.4216 8.4216 8.4267 8.4267 10.4109 10.4109 11.9729 11.9729 k = 0.3264 0.3264 0.3264 ( 4548 PWs) bands (ev): -15.5258 -15.5258 -4.6621 -4.6621 -3.2994 -3.2994 -3.2388 -3.2388 4.0273 4.0273 8.3373 8.3373 8.3441 8.3441 10.2417 10.2417 12.1123 12.1123 k = 0.3333 0.3333 0.3333 ( 4548 PWs) bands (ev): -15.5152 -15.5152 -4.6762 -4.6762 -3.3132 -3.3132 -3.2568 -3.2568 4.0363 4.0363 8.2554 8.2554 8.2637 8.2637 10.0712 10.0712 12.2544 12.2544 k = 0.3403 0.3403 0.3403 ( 4548 PWs) bands (ev): -15.5050 -15.5050 -4.6898 -4.6898 -3.3264 -3.3264 -3.2741 -3.2741 4.0474 4.0474 8.1759 8.1759 8.1857 8.1857 9.9005 9.9005 12.3989 12.3989 k = 0.3472 0.3472 0.3472 ( 4548 PWs) bands (ev): -15.4950 -15.4950 -4.7029 -4.7029 -3.3390 -3.3390 -3.2907 -3.2907 4.0606 4.0606 8.0992 8.0992 8.1103 8.1103 9.7302 9.7302 12.5456 12.5456 k = 0.3542 0.3542 0.3542 ( 4548 PWs) bands (ev): -15.4854 -15.4854 -4.7154 -4.7154 -3.3510 -3.3510 -3.3067 -3.3067 4.0762 4.0762 8.0252 8.0252 8.0375 8.0375 9.5609 9.5609 12.6942 12.6942 k = 0.3611 0.3611 0.3611 ( 4542 PWs) bands (ev): -15.4760 -15.4760 -4.7274 -4.7274 -3.3624 -3.3624 -3.3219 -3.3219 4.0941 4.0941 7.9541 7.9541 7.9676 7.9676 9.3933 9.3933 12.8446 12.8446 k = 0.3681 0.3681 0.3681 ( 4542 PWs) bands (ev): -15.4670 -15.4670 -4.7388 -4.7388 -3.3732 -3.3732 -3.3365 -3.3365 4.1145 4.1145 7.8860 7.8860 7.9007 7.9007 9.2279 9.2279 12.9965 12.9965 k = 0.3750 0.3750 0.3750 ( 4542 PWs) bands (ev): -15.4584 -15.4584 -4.7497 -4.7497 -3.3834 -3.3834 -3.3503 -3.3503 4.1374 4.1374 7.8210 7.8210 7.8367 7.8367 9.0651 9.0651 13.1498 13.1498 k = 0.3819 0.3819 0.3819 ( 4542 PWs) bands (ev): -15.4501 -15.4501 -4.7601 -4.7601 -3.3931 -3.3931 -3.3635 -3.3635 4.1626 4.1626 7.7591 7.7591 7.7759 7.7759 8.9054 8.9054 13.3043 13.3043 k = 0.3889 0.3889 0.3889 ( 4554 PWs) bands (ev): -15.4422 -15.4422 -4.7699 -4.7699 -3.4022 -3.4022 -3.3759 -3.3759 4.1902 4.1902 7.7005 7.7005 7.7182 7.7182 8.7494 8.7494 13.4599 13.4599 k = 0.3958 0.3958 0.3958 ( 4566 PWs) bands (ev): -15.4347 -15.4347 -4.7791 -4.7791 -3.4107 -3.4107 -3.3876 -3.3876 4.2200 4.2200 7.6452 7.6452 7.6638 7.6638 8.5975 8.5975 13.6164 13.6164 k = 0.4028 0.4028 0.4028 ( 4560 PWs) bands (ev): -15.4276 -15.4276 -4.7877 -4.7877 -3.4187 -3.4187 -3.3985 -3.3985 4.2518 4.2518 7.5933 7.5933 7.6126 7.6126 8.4502 8.4502 13.7738 13.7738 k = 0.4097 0.4097 0.4097 ( 4575 PWs) bands (ev): -15.4210 -15.4210 -4.7958 -4.7958 -3.4261 -3.4261 -3.4087 -3.4087 4.2854 4.2854 7.5447 7.5447 7.5648 7.5648 8.3080 8.3080 13.9317 13.9317 k = 0.4167 0.4167 0.4167 ( 4575 PWs) bands (ev): -15.4147 -15.4147 -4.8033 -4.8033 -3.4330 -3.4330 -3.4181 -3.4181 4.3204 4.3204 7.4996 7.4996 7.5204 7.5204 8.1716 8.1716 14.0900 14.0900 k = 0.4236 0.4236 0.4236 ( 4578 PWs) bands (ev): -15.4090 -15.4090 -4.8102 -4.8102 -3.4393 -3.4393 -3.4268 -3.4268 4.3565 4.3565 7.4580 7.4580 7.4793 7.4793 8.0414 8.0414 14.2486 14.2486 k = 0.4306 0.4306 0.4306 ( 4578 PWs) bands (ev): -15.4037 -15.4037 -4.8165 -4.8165 -3.4451 -3.4451 -3.4348 -3.4348 4.3933 4.3933 7.4199 7.4199 7.4417 7.4417 7.9183 7.9183 14.4070 14.4070 k = 0.4375 0.4375 0.4375 ( 4572 PWs) bands (ev): -15.3989 -15.3989 -4.8222 -4.8222 -3.4503 -3.4503 -3.4420 -3.4420 4.4302 4.4302 7.3853 7.3853 7.4075 7.4075 7.8028 7.8028 14.5649 14.5649 k = 0.4444 0.4444 0.4444 ( 4584 PWs) bands (ev): -15.3945 -15.3945 -4.8273 -4.8273 -3.4550 -3.4550 -3.4484 -3.4484 4.4665 4.4665 7.3543 7.3543 7.3768 7.3768 7.6959 7.6959 14.7218 14.7218 k = 0.4514 0.4514 0.4514 ( 4587 PWs) bands (ev): -15.3907 -15.3907 -4.8319 -4.8319 -3.4592 -3.4592 -3.4541 -3.4541 4.5015 4.5015 7.3268 7.3268 7.3496 7.3496 7.5983 7.5983 14.8771 14.8771 k = 0.4583 0.4583 0.4583 ( 4593 PWs) bands (ev): -15.3873 -15.3873 -4.8358 -4.8358 -3.4627 -3.4627 -3.4590 -3.4590 4.5345 4.5345 7.3030 7.3030 7.3257 7.3257 7.5112 7.5112 15.0295 15.0295 k = 0.4653 0.4653 0.4653 ( 4605 PWs) bands (ev): -15.3845 -15.3845 -4.8391 -4.8391 -3.4658 -3.4658 -3.4632 -3.4632 4.5645 4.5645 7.2829 7.2829 7.3050 7.3050 7.4356 7.4356 15.1774 15.1774 k = 0.4722 0.4722 0.4722 ( 4611 PWs) bands (ev): -15.3822 -15.3822 -4.8419 -4.8419 -3.4683 -3.4683 -3.4666 -3.4666 4.5907 4.5907 7.2663 7.2663 7.2873 7.2873 7.3728 7.3728 15.3180 15.3180 k = 0.4792 0.4792 0.4792 ( 4632 PWs) bands (ev): -15.3803 -15.3803 -4.8440 -4.8440 -3.4702 -3.4702 -3.4693 -3.4693 4.6122 4.6122 7.2535 7.2535 7.2714 7.2714 7.3249 7.3249 15.4464 15.4464 k = 0.4861 0.4861 0.4861 ( 4632 PWs) bands (ev): -15.3790 -15.3790 -4.8455 -4.8455 -3.4716 -3.4716 -3.4712 -3.4712 4.6282 4.6282 7.2443 7.2443 7.2559 7.2559 7.2941 7.2941 15.5545 15.5545 k = 0.4931 0.4931 0.4931 ( 4632 PWs) bands (ev): -15.3782 -15.3782 -4.8464 -4.8464 -3.4724 -3.4724 -3.4723 -3.4723 4.6381 4.6381 7.2388 7.2388 7.2424 7.2424 7.2796 7.2796 15.6294 15.6294 k = 0.5000 0.5000 0.5000 ( 4632 PWs) bands (ev): -15.3780 -15.3780 -4.8467 -4.8467 -3.4727 -3.4727 -3.4727 -3.4727 4.6414 4.6414 7.2369 7.2369 7.2369 7.2369 7.2756 7.2756 15.6568 15.6568 k = 0.5000 0.5000 0.5000 ( 4632 PWs) bands (ev): -15.3780 -15.3780 -4.8467 -4.8467 -3.4727 -3.4727 -3.4727 -3.4727 4.6414 4.6414 7.2369 7.2369 7.2369 7.2369 7.2756 7.2756 15.6568 15.6568 k = 0.4915 0.5000 0.4915 ( 4632 PWs) bands (ev): -15.3782 -15.3782 -4.8464 -4.8464 -3.4727 -3.4727 -3.4720 -3.4720 4.6381 4.6381 7.2389 7.2389 7.2422 7.2422 7.2796 7.2796 15.6293 15.6293 k = 0.4831 0.5000 0.4831 ( 4632 PWs) bands (ev): -15.3790 -15.3790 -4.8455 -4.8455 -3.4729 -3.4729 -3.4699 -3.4699 4.6283 4.6283 7.2446 7.2446 7.2562 7.2562 7.2932 7.2932 15.5511 15.5511 k = 0.4746 0.5000 0.4746 ( 4632 PWs) bands (ev): -15.3803 -15.3803 -4.8440 -4.8440 -3.4731 -3.4731 -3.4664 -3.4664 4.6123 4.6123 7.2534 7.2534 7.2746 7.2746 7.3211 7.3211 15.4328 15.4328 k = 0.4661 0.5000 0.4661 ( 4614 PWs) bands (ev): -15.3821 -15.3821 -4.8419 -4.8419 -3.4734 -3.4734 -3.4616 -3.4616 4.5908 4.5908 7.2646 7.2646 7.2958 7.2958 7.3650 7.3650 15.2873 15.2873 k = 0.4576 0.5000 0.4576 ( 4594 PWs) bands (ev): -15.3844 -15.3844 -4.8393 -4.8393 -3.4737 -3.4737 -3.4553 -3.4553 4.5645 4.5645 7.2779 7.2779 7.3213 7.3213 7.4229 7.4229 15.1248 15.1248 k = 0.4492 0.5000 0.4492 ( 4598 PWs) bands (ev): -15.3872 -15.3872 -4.8361 -4.8361 -3.4741 -3.4741 -3.4477 -3.4477 4.5341 4.5341 7.2934 7.2934 7.3519 7.3519 7.4930 7.4930 14.9522 14.9522 k = 0.4407 0.5000 0.4407 ( 4594 PWs) bands (ev): -15.3905 -15.3905 -4.8324 -4.8324 -3.4745 -3.4745 -3.4387 -3.4387 4.5005 4.5005 7.3111 7.3111 7.3880 7.3880 7.5739 7.5739 14.7737 14.7737 k = 0.4322 0.5000 0.4322 ( 4586 PWs) bands (ev): -15.3943 -15.3943 -4.8282 -4.8282 -3.4748 -3.4748 -3.4283 -3.4283 4.4646 4.4646 7.3311 7.3311 7.4294 7.4294 7.6647 7.6647 14.5920 14.5920 k = 0.4237 0.5000 0.4237 ( 4582 PWs) bands (ev): -15.3986 -15.3986 -4.8235 -4.8235 -3.4752 -3.4752 -3.4165 -3.4165 4.4270 4.4270 7.3537 7.3537 7.4761 7.4761 7.7644 7.7644 14.4085 14.4085 k = 0.4153 0.5000 0.4153 ( 4570 PWs) bands (ev): -15.4033 -15.4033 -4.8184 -4.8184 -3.4754 -3.4754 -3.4034 -3.4034 4.3886 4.3886 7.3786 7.3786 7.5281 7.5281 7.8722 7.8722 14.2244 14.2244 k = 0.4068 0.5000 0.4068 ( 4570 PWs) bands (ev): -15.4084 -15.4084 -4.8130 -4.8130 -3.4755 -3.4755 -3.3890 -3.3890 4.3499 4.3499 7.4061 7.4061 7.5851 7.5851 7.9873 7.9873 14.0403 14.0403 k = 0.3983 0.5000 0.3983 ( 4566 PWs) bands (ev): -15.4140 -15.4140 -4.8072 -4.8072 -3.4754 -3.4754 -3.3732 -3.3732 4.3114 4.3114 7.4362 7.4362 7.6471 7.6471 8.1091 8.1091 13.8566 13.8566 k = 0.3898 0.5000 0.3898 ( 4550 PWs) bands (ev): -15.4200 -15.4200 -4.8011 -4.8011 -3.4752 -3.4752 -3.3562 -3.3562 4.2738 4.2738 7.4687 7.4687 7.7138 7.7138 8.2370 8.2370 13.6739 13.6739 k = 0.3814 0.5000 0.3814 ( 4546 PWs) bands (ev): -15.4264 -15.4264 -4.7948 -4.7948 -3.4746 -3.4746 -3.3378 -3.3378 4.2373 4.2373 7.5038 7.5038 7.7851 7.7851 8.3704 8.3704 13.4923 13.4923 k = 0.3729 0.5000 0.3729 ( 4550 PWs) bands (ev): -15.4331 -15.4331 -4.7884 -4.7884 -3.4737 -3.4737 -3.3182 -3.3182 4.2024 4.2024 7.5414 7.5414 7.8608 7.8608 8.5088 8.5088 13.3120 13.3120 k = 0.3644 0.5000 0.3644 ( 4548 PWs) bands (ev): -15.4402 -15.4402 -4.7818 -4.7818 -3.4724 -3.4724 -3.2972 -3.2972 4.1693 4.1693 7.5815 7.5815 7.9405 7.9405 8.6518 8.6518 13.1332 13.1332 k = 0.3559 0.5000 0.3559 ( 4544 PWs) bands (ev): -15.4477 -15.4477 -4.7752 -4.7752 -3.4707 -3.4707 -3.2751 -3.2751 4.1383 4.1383 7.6241 7.6241 8.0240 8.0240 8.7990 8.7990 12.9563 12.9563 k = 0.3475 0.5000 0.3475 ( 4548 PWs) bands (ev): -15.4554 -15.4554 -4.7687 -4.7687 -3.4684 -3.4684 -3.2518 -3.2518 4.1096 4.1096 7.6692 7.6692 8.1109 8.1109 8.9498 8.9498 12.7812 12.7812 k = 0.3390 0.5000 0.3390 ( 4540 PWs) bands (ev): -15.4634 -15.4634 -4.7622 -4.7622 -3.4656 -3.4656 -3.2273 -3.2273 4.0833 4.0833 7.7168 7.7168 8.2008 8.2008 9.1040 9.1040 12.6082 12.6082 k = 0.3305 0.5000 0.3305 ( 4540 PWs) bands (ev): -15.4717 -15.4717 -4.7559 -4.7559 -3.4621 -3.4621 -3.2016 -3.2016 4.0597 4.0597 7.7668 7.7668 8.2931 8.2931 9.2611 9.2611 12.4374 12.4374 k = 0.3220 0.5000 0.3220 ( 4532 PWs) bands (ev): -15.4803 -15.4803 -4.7499 -4.7499 -3.4579 -3.4579 -3.1749 -3.1749 4.0387 4.0387 7.8193 7.8193 8.3872 8.3872 9.4207 9.4207 12.2690 12.2690 k = 0.3136 0.5000 0.3136 ( 4532 PWs) bands (ev): -15.4890 -15.4890 -4.7442 -4.7442 -3.4529 -3.4529 -3.1471 -3.1471 4.0205 4.0205 7.8742 7.8742 8.4824 8.4824 9.5822 9.5822 12.1032 12.1032 k = 0.3051 0.5000 0.3051 ( 4532 PWs) bands (ev): -15.4980 -15.4980 -4.7388 -4.7388 -3.4470 -3.4470 -3.1183 -3.1183 4.0051 4.0051 7.9316 7.9316 8.5776 8.5776 9.7453 9.7453 11.9402 11.9402 k = 0.2966 0.5000 0.2966 ( 4532 PWs) bands (ev): -15.5071 -15.5071 -4.7339 -4.7339 -3.4403 -3.4403 -3.0886 -3.0886 3.9926 3.9926 7.9913 7.9913 8.6716 8.6716 9.9094 9.9094 11.7800 11.7800 k = 0.2881 0.5000 0.2881 ( 4536 PWs) bands (ev): -15.5163 -15.5163 -4.7295 -4.7295 -3.4326 -3.4326 -3.0579 -3.0579 3.9830 3.9830 8.0534 8.0534 8.7630 8.7630 10.0739 10.0739 11.6228 11.6228 k = 0.2797 0.5000 0.2797 ( 4536 PWs) bands (ev): -15.5257 -15.5257 -4.7256 -4.7256 -3.4240 -3.4240 -3.0264 -3.0264 3.9762 3.9762 8.1177 8.1177 8.8498 8.8498 10.2379 10.2379 11.4687 11.4687 k = 0.2712 0.5000 0.2712 ( 4528 PWs) bands (ev): -15.5351 -15.5351 -4.7223 -4.7223 -3.4144 -3.4144 -2.9941 -2.9941 3.9722 3.9722 8.1844 8.1844 8.9297 8.9297 10.4007 10.4007 11.3177 11.3177 k = 0.2627 0.5000 0.2627 ( 4532 PWs) bands (ev): -15.5446 -15.5446 -4.7196 -4.7196 -3.4038 -3.4038 -2.9611 -2.9611 3.9711 3.9711 8.2534 8.2534 8.9999 8.9999 10.5611 10.5611 11.1698 11.1698 k = 0.2542 0.5000 0.2542 ( 4538 PWs) bands (ev): -15.5542 -15.5542 -4.7176 -4.7176 -3.3921 -3.3921 -2.9274 -2.9274 3.9726 3.9726 8.3245 8.3245 9.0573 9.0573 10.7176 10.7176 11.0247 11.0247 k = 0.2458 0.5000 0.2458 ( 4538 PWs) bands (ev): -15.5637 -15.5637 -4.7161 -4.7161 -3.3795 -3.3795 -2.8932 -2.8932 3.9768 3.9768 8.3978 8.3978 9.0987 9.0987 10.8676 10.8676 10.8836 10.8836 k = 0.2373 0.5000 0.2373 ( 4530 PWs) bands (ev): -15.5732 -15.5732 -4.7154 -4.7154 -3.3659 -3.3659 -2.8585 -2.8585 3.9836 3.9836 8.4732 8.4732 9.1212 9.1212 10.7429 10.7429 11.0121 11.0121 k = 0.2288 0.5000 0.2288 ( 4536 PWs) bands (ev): -15.5826 -15.5826 -4.7153 -4.7153 -3.3513 -3.3513 -2.8234 -2.8234 3.9929 3.9929 8.5506 8.5506 9.1231 9.1231 10.6063 10.6063 11.1448 11.1448 k = 0.2203 0.5000 0.2203 ( 4544 PWs) bands (ev): -15.5920 -15.5920 -4.7158 -4.7158 -3.3359 -3.3359 -2.7880 -2.7880 4.0045 4.0045 8.6299 8.6299 9.1040 9.1040 10.4725 10.4725 11.2632 11.2632 k = 0.2119 0.5000 0.2119 ( 4548 PWs) bands (ev): -15.6013 -15.6013 -4.7169 -4.7169 -3.3197 -3.3197 -2.7524 -2.7524 4.0184 4.0184 8.7111 8.7111 9.0652 9.0652 10.3419 10.3419 11.3639 11.3639 k = 0.2034 0.5000 0.2034 ( 4548 PWs) bands (ev): -15.6104 -15.6104 -4.7186 -4.7186 -3.3027 -3.3027 -2.7167 -2.7167 4.0343 4.0343 8.7936 8.7936 9.0095 9.0095 10.2146 10.2146 11.4452 11.4453 k = 0.1949 0.5000 0.1949 ( 4536 PWs) bands (ev): -15.6194 -15.6194 -4.7208 -4.7208 -3.2850 -3.2850 -2.6809 -2.6809 4.0522 4.0522 8.8746 8.8746 8.9430 8.9430 10.0908 10.0908 11.5066 11.5066 k = 0.1864 0.5000 0.1864 ( 4546 PWs) bands (ev): -15.6282 -15.6282 -4.7235 -4.7235 -3.2668 -3.2668 -2.6454 -2.6454 4.0719 4.0719 8.8529 8.8529 8.9700 8.9700 9.9708 9.9708 11.5448 11.5448 k = 0.1780 0.5000 0.1780 ( 4538 PWs) bands (ev): -15.6368 -15.6368 -4.7266 -4.7266 -3.2482 -3.2482 -2.6100 -2.6100 4.0932 4.0932 8.7658 8.7658 9.0562 9.0562 9.8548 9.8548 11.5579 11.5579 k = 0.1695 0.5000 0.1695 ( 4534 PWs) bands (ev): -15.6451 -15.6451 -4.7301 -4.7301 -3.2292 -3.2292 -2.5750 -2.5750 4.1159 4.1159 8.6722 8.6722 9.1451 9.1451 9.7430 9.7430 11.5479 11.5479 k = 0.1610 0.5000 0.1610 ( 4544 PWs) bands (ev): -15.6532 -15.6532 -4.7339 -4.7339 -3.2100 -3.2100 -2.5405 -2.5405 4.1398 4.1398 8.5754 8.5754 9.2354 9.2354 9.6357 9.6357 11.5184 11.5184 k = 0.1525 0.5000 0.1525 ( 4544 PWs) bands (ev): -15.6611 -15.6611 -4.7379 -4.7379 -3.1907 -3.1907 -2.5066 -2.5066 4.1647 4.1647 8.4774 8.4774 9.3261 9.3261 9.5334 9.5334 11.4738 11.4738 k = 0.1441 0.5000 0.1441 ( 4548 PWs) bands (ev): -15.6686 -15.6686 -4.7422 -4.7422 -3.1715 -3.1715 -2.4734 -2.4734 4.1904 4.1904 8.3797 8.3797 9.4057 9.4057 9.4478 9.4478 11.4180 11.4180 k = 0.1356 0.5000 0.1356 ( 4542 PWs) bands (ev): -15.6759 -15.6759 -4.7465 -4.7465 -3.1524 -3.1524 -2.4411 -2.4411 4.2166 4.2166 8.2835 8.2835 9.3368 9.3368 9.5160 9.5160 11.3546 11.3546 k = 0.1271 0.5000 0.1271 ( 4542 PWs) bands (ev): -15.6827 -15.6827 -4.7510 -4.7510 -3.1337 -3.1337 -2.4099 -2.4099 4.2431 4.2431 8.1897 8.1897 9.2490 9.2490 9.6083 9.6083 11.2865 11.2865 k = 0.1186 0.5000 0.1186 ( 4538 PWs) bands (ev): -15.6893 -15.6893 -4.7555 -4.7555 -3.1154 -3.1154 -2.3798 -2.3798 4.2697 4.2697 8.0993 8.0993 9.1655 9.1655 9.7013 9.7013 11.2159 11.2159 k = 0.1102 0.5000 0.1102 ( 4542 PWs) bands (ev): -15.6954 -15.6954 -4.7599 -4.7599 -3.0976 -3.0976 -2.3510 -2.3510 4.2961 4.2961 8.0127 8.0127 9.0870 9.0870 9.7940 9.7940 11.1448 11.1448 k = 0.1017 0.5000 0.1017 ( 4554 PWs) bands (ev): -15.7012 -15.7012 -4.7642 -4.7642 -3.0806 -3.0806 -2.3237 -2.3237 4.3219 4.3219 7.9307 7.9307 9.0137 9.0137 9.8858 9.8858 11.0746 11.0746 k = 0.0932 0.5000 0.0932 ( 4550 PWs) bands (ev): -15.7066 -15.7066 -4.7684 -4.7684 -3.0644 -3.0644 -2.2979 -2.2979 4.3471 4.3471 7.8537 7.8537 8.9457 8.9457 9.9761 9.9761 11.0066 11.0066 k = 0.0847 0.5000 0.0847 ( 4546 PWs) bands (ev): -15.7115 -15.7115 -4.7724 -4.7724 -3.0492 -3.0492 -2.2739 -2.2739 4.3712 4.3712 7.7821 7.7821 8.8833 8.8833 10.0642 10.0642 10.9418 10.9418 k = 0.0763 0.5000 0.0763 ( 4544 PWs) bands (ev): -15.7161 -15.7161 -4.7761 -4.7761 -3.0350 -3.0350 -2.2517 -2.2517 4.3940 4.3940 7.7163 7.7163 8.8264 8.8264 10.1494 10.1494 10.8810 10.8810 k = 0.0678 0.5000 0.0678 ( 4536 PWs) bands (ev): -15.7201 -15.7201 -4.7796 -4.7796 -3.0220 -3.0220 -2.2315 -2.2315 4.4152 4.4152 7.6566 7.6566 8.7752 8.7752 10.2306 10.2306 10.8250 10.8250 k = 0.0593 0.5000 0.0593 ( 4536 PWs) bands (ev): -15.7238 -15.7238 -4.7827 -4.7827 -3.0103 -3.0103 -2.2133 -2.2133 4.4347 4.4347 7.6033 7.6033 8.7298 8.7298 10.3068 10.3068 10.7743 10.7743 k = 0.0508 0.5000 0.0508 ( 4540 PWs) bands (ev): -15.7269 -15.7269 -4.7855 -4.7855 -3.0000 -3.0000 -2.1974 -2.1974 4.4520 4.4520 7.5567 7.5567 8.6903 8.6903 10.3768 10.3768 10.7295 10.7295 k = 0.0424 0.5000 0.0424 ( 4542 PWs) bands (ev): -15.7296 -15.7296 -4.7879 -4.7879 -2.9911 -2.9911 -2.1837 -2.1837 4.4672 4.4672 7.5168 7.5168 8.6568 8.6568 10.4392 10.4392 10.6912 10.6912 k = 0.0339 0.5000 0.0339 ( 4526 PWs) bands (ev): -15.7318 -15.7318 -4.7899 -4.7899 -2.9837 -2.9837 -2.1724 -2.1724 4.4798 4.4798 7.4840 7.4840 8.6293 8.6293 10.4922 10.4922 10.6600 10.6600 k = 0.0254 0.5000 0.0254 ( 4516 PWs) bands (ev): -15.7335 -15.7335 -4.7915 -4.7915 -2.9780 -2.9780 -2.1635 -2.1635 4.4899 4.4899 7.4583 7.4583 8.6078 8.6078 10.5340 10.5340 10.6368 10.6368 k = 0.0169 0.5000 0.0169 ( 4516 PWs) bands (ev): -15.7348 -15.7348 -4.7926 -4.7926 -2.9738 -2.9738 -2.1572 -2.1572 4.4971 4.4971 7.4399 7.4399 8.5924 8.5924 10.5617 10.5617 10.6233 10.6233 k = 0.0085 0.5000 0.0085 ( 4524 PWs) bands (ev): -15.7355 -15.7355 -4.7933 -4.7933 -2.9713 -2.9713 -2.1533 -2.1533 4.5015 4.5015 7.4289 7.4289 8.5832 8.5832 10.5735 10.5735 10.6204 10.6204 k = 0.0000 0.5000-0.0000 ( 4524 PWs) bands (ev): -15.7358 -15.7358 -4.7935 -4.7935 -2.9704 -2.9704 -2.1520 -2.1520 4.5030 4.5030 7.4252 7.4252 8.5801 8.5801 10.5756 10.5756 10.6214 10.6214 k = 0.5000 0.5000-0.0000 ( 4540 PWs) bands (ev): -15.5534 -15.5534 -4.8231 -4.8231 -3.7433 -3.7433 -2.3313 -2.3313 3.3834 3.3834 9.0262 9.0262 10.8538 10.8538 11.3806 11.3806 11.4850 11.4850 k = 0.5000 0.5000 0.0119 ( 4528 PWs) bands (ev): -15.5532 -15.5532 -4.8230 -4.8230 -3.7429 -3.7429 -2.3335 -2.3335 3.3846 3.3846 9.0321 9.0321 10.8467 10.8467 11.2526 11.2526 11.4211 11.4211 k = 0.5000 0.5000 0.0238 ( 4520 PWs) bands (ev): -15.5525 -15.5525 -4.8226 -4.8226 -3.7419 -3.7419 -2.3399 -2.3399 3.3880 3.3880 9.0498 9.0498 10.8254 10.8254 11.0858 11.0858 11.2507 11.2507 k = 0.5000 0.5000 0.0357 ( 4520 PWs) bands (ev): -15.5513 -15.5513 -4.8220 -4.8220 -3.7401 -3.7401 -2.3504 -2.3504 3.3936 3.3936 9.0792 9.0792 10.7904 10.7904 10.9184 10.9184 11.0785 11.0785 k = 0.5000 0.5000 0.0476 ( 4528 PWs) bands (ev): -15.5497 -15.5497 -4.8212 -4.8212 -3.7376 -3.7376 -2.3651 -2.3651 3.4015 3.4015 9.1202 9.1202 10.7419 10.7419 10.7526 10.7526 10.9082 10.9082 k = 0.5000 0.5000 0.0595 ( 4540 PWs) bands (ev): -15.5476 -15.5476 -4.8201 -4.8201 -3.7345 -3.7345 -2.3837 -2.3837 3.4117 3.4117 9.1727 9.1727 10.5889 10.5889 10.6774 10.6774 10.7441 10.7441 k = 0.5000 0.5000 0.0714 ( 4536 PWs) bands (ev): -15.5451 -15.5451 -4.8188 -4.8188 -3.7307 -3.7307 -2.4060 -2.4060 3.4241 3.4241 9.2364 9.2364 10.4276 10.4276 10.5602 10.5602 10.6245 10.6245 k = 0.5000 0.5000 0.0833 ( 4536 PWs) bands (ev): -15.5421 -15.5421 -4.8174 -4.8174 -3.7262 -3.7262 -2.4319 -2.4319 3.4387 3.4387 9.3112 9.3112 10.2690 10.2690 10.4011 10.4011 10.5396 10.5396 k = 0.5000 0.5000 0.0952 ( 4528 PWs) bands (ev): -15.5387 -15.5387 -4.8157 -4.8157 -3.7211 -3.7211 -2.4610 -2.4610 3.4556 3.4556 9.3967 9.3967 10.1131 10.1131 10.2410 10.2410 10.4501 10.4501 k = 0.5000 0.5000 0.1071 ( 4536 PWs) bands (ev): -15.5350 -15.5350 -4.8140 -4.8140 -3.7154 -3.7154 -2.4932 -2.4932 3.4746 3.4746 9.4927 9.4927 9.9602 9.9602 10.0833 10.0833 10.3538 10.3538 k = 0.5000 0.5000 0.1190 ( 4536 PWs) bands (ev): -15.5308 -15.5308 -4.8122 -4.8122 -3.7091 -3.7091 -2.5280 -2.5280 3.4958 3.4958 9.5988 9.5988 9.8105 9.8105 9.9285 9.9285 10.2513 10.2513 k = 0.5000 0.5000 0.1310 ( 4536 PWs) bands (ev): -15.5263 -15.5263 -4.8103 -4.8103 -3.7023 -3.7023 -2.5652 -2.5652 3.5191 3.5191 9.6614 9.6614 9.7173 9.7173 9.7770 9.7770 10.1436 10.1436 k = 0.5000 0.5000 0.1429 ( 4544 PWs) bands (ev): -15.5215 -15.5215 -4.8085 -4.8085 -3.6950 -3.6950 -2.6045 -2.6045 3.5445 3.5445 9.5195 9.5195 9.6288 9.6288 9.8415 9.8415 10.0314 10.0314 k = 0.5000 0.5000 0.1548 ( 4536 PWs) bands (ev): -15.5163 -15.5163 -4.8066 -4.8066 -3.6871 -3.6871 -2.6455 -2.6455 3.5720 3.5720 9.3797 9.3797 9.4841 9.4841 9.9155 9.9155 9.9763 9.9763 k = 0.5000 0.5000 0.1667 ( 4536 PWs) bands (ev): -15.5109 -15.5109 -4.8049 -4.8049 -3.6789 -3.6789 -2.6880 -2.6880 3.6015 3.6015 9.2433 9.2433 9.3430 9.3430 9.7968 9.7968 10.1201 10.1201 k = 0.5000 0.5000 0.1786 ( 4536 PWs) bands (ev): -15.5052 -15.5052 -4.8032 -4.8032 -3.6702 -3.6702 -2.7314 -2.7314 3.6329 3.6329 9.1106 9.1106 9.2058 9.2058 9.6759 9.6759 10.2723 10.2723 k = 0.5000 0.5000 0.1905 ( 4544 PWs) bands (ev): -15.4993 -15.4993 -4.8017 -4.8017 -3.6612 -3.6612 -2.7757 -2.7757 3.6663 3.6663 8.9816 8.9816 9.0723 9.0723 9.5533 9.5533 10.4327 10.4327 k = 0.5000 0.5000 0.2024 ( 4544 PWs) bands (ev): -15.4932 -15.4932 -4.8004 -4.8004 -3.6518 -3.6518 -2.8203 -2.8203 3.7015 3.7015 8.8565 8.8565 8.9429 8.9429 9.4297 9.4297 10.6009 10.6009 k = 0.5000 0.5000 0.2143 ( 4536 PWs) bands (ev): -15.4869 -15.4869 -4.7994 -4.7994 -3.6422 -3.6422 -2.8650 -2.8650 3.7386 3.7386 8.7354 8.7354 8.8175 8.8175 9.3056 9.3056 10.7765 10.7765 k = 0.5000 0.5000 0.2262 ( 4528 PWs) bands (ev): -15.4805 -15.4805 -4.7987 -4.7987 -3.6324 -3.6324 -2.9095 -2.9095 3.7773 3.7773 8.6183 8.6183 8.6963 8.6963 9.1813 9.1813 10.9591 10.9591 k = 0.5000 0.5000 0.2381 ( 4528 PWs) bands (ev): -15.4741 -15.4741 -4.7983 -4.7983 -3.6225 -3.6225 -2.9535 -2.9535 3.8177 3.8177 8.5054 8.5054 8.5794 8.5794 9.0574 9.0574 11.1484 11.1484 k = 0.5000 0.5000 0.2500 ( 4560 PWs) bands (ev): -15.4675 -15.4675 -4.7983 -4.7983 -3.6124 -3.6124 -2.9967 -2.9967 3.8595 3.8595 8.3968 8.3968 8.4669 8.4669 8.9342 8.9342 11.3440 11.3440 k = 0.5000 0.5000 0.2619 ( 4556 PWs) bands (ev): -15.4610 -15.4610 -4.7986 -4.7986 -3.6023 -3.6023 -3.0390 -3.0390 3.9028 3.9028 8.2925 8.2925 8.3588 8.3588 8.8121 8.8121 11.5455 11.5455 k = 0.5000 0.5000 0.2738 ( 4556 PWs) bands (ev): -15.4544 -15.4544 -4.7994 -4.7994 -3.5922 -3.5922 -3.0799 -3.0799 3.9474 3.9474 8.1927 8.1927 8.2553 8.2553 8.6916 8.6916 11.7526 11.7526 k = 0.5000 0.5000 0.2857 ( 4560 PWs) bands (ev): -15.4479 -15.4479 -4.8006 -4.8006 -3.5821 -3.5821 -3.1194 -3.1194 3.9930 3.9930 8.0974 8.0974 8.1564 8.1564 8.5729 8.5729 11.9649 11.9649 k = 0.5000 0.5000 0.2976 ( 4560 PWs) bands (ev): -15.4415 -15.4415 -4.8023 -4.8022 -3.5722 -3.5722 -3.1572 -3.1572 4.0396 4.0396 8.0067 8.0067 8.0623 8.0623 8.4564 8.4564 12.1820 12.1820 k = 0.5000 0.5000 0.3095 ( 4560 PWs) bands (ev): -15.4352 -15.4352 -4.8043 -4.8043 -3.5624 -3.5624 -3.1932 -3.1932 4.0870 4.0870 7.9207 7.9207 7.9730 7.9730 8.3424 8.3424 12.4036 12.4036 k = 0.5000 0.5000 0.3214 ( 4552 PWs) bands (ev): -15.4291 -15.4291 -4.8067 -4.8067 -3.5529 -3.5529 -3.2273 -3.2273 4.1348 4.1348 7.8395 7.8395 7.8887 7.8887 8.2314 8.2314 12.6292 12.6292 k = 0.5000 0.5000 0.3333 ( 4544 PWs) bands (ev): -15.4232 -15.4232 -4.8095 -4.8095 -3.5437 -3.5437 -3.2593 -3.2593 4.1829 4.1829 7.7632 7.7632 7.8093 7.8093 8.1238 8.1238 12.8585 12.8585 k = 0.5000 0.5000 0.3452 ( 4560 PWs) bands (ev): -15.4175 -15.4175 -4.8126 -4.8126 -3.5349 -3.5349 -3.2891 -3.2891 4.2310 4.2310 7.6917 7.6917 7.7350 7.7350 8.0199 8.0199 13.0909 13.0909 k = 0.5000 0.5000 0.3571 ( 4572 PWs) bands (ev): -15.4121 -15.4121 -4.8159 -4.8159 -3.5264 -3.5264 -3.3168 -3.3168 4.2787 4.2787 7.6253 7.6253 7.6658 7.6658 7.9202 7.9202 13.3259 13.3259 k = 0.5000 0.5000 0.3690 ( 4572 PWs) bands (ev): -15.4070 -15.4070 -4.8194 -4.8194 -3.5184 -3.5184 -3.3421 -3.3421 4.3256 4.3256 7.5639 7.5639 7.6018 7.6018 7.8252 7.8252 13.5632 13.5632 k = 0.5000 0.5000 0.3810 ( 4580 PWs) bands (ev): -15.4023 -15.4023 -4.8231 -4.8231 -3.5109 -3.5109 -3.3652 -3.3652 4.3714 4.3714 7.5077 7.5077 7.5430 7.5430 7.7354 7.7354 13.8020 13.8020 k = 0.5000 0.5000 0.3929 ( 4580 PWs) bands (ev): -15.3978 -15.3978 -4.8267 -4.8267 -3.5040 -3.5040 -3.3859 -3.3859 4.4155 4.4155 7.4566 7.4566 7.4896 7.4896 7.6514 7.6514 14.0416 14.0416 k = 0.5000 0.5000 0.4048 ( 4572 PWs) bands (ev): -15.3938 -15.3938 -4.8303 -4.8303 -3.4977 -3.4977 -3.4044 -3.4044 4.4574 4.4574 7.4108 7.4108 7.4414 7.4414 7.5738 7.5738 14.2811 14.2811 k = 0.5000 0.5000 0.4167 ( 4584 PWs) bands (ev): -15.3902 -15.3902 -4.8337 -4.8337 -3.4920 -3.4920 -3.4206 -3.4206 4.4964 4.4964 7.3702 7.3702 7.3984 7.3984 7.5034 7.5034 14.5192 14.5192 k = 0.5000 0.5000 0.4286 ( 4584 PWs) bands (ev): -15.3870 -15.3870 -4.8369 -4.8369 -3.4870 -3.4870 -3.4346 -3.4346 4.5321 4.5321 7.3350 7.3350 7.3606 7.3606 7.4409 7.4409 14.7539 14.7539 k = 0.5000 0.5000 0.4405 ( 4600 PWs) bands (ev): -15.3843 -15.3843 -4.8397 -4.8397 -3.4827 -3.4827 -3.4463 -3.4463 4.5638 4.5638 7.3051 7.3051 7.3277 7.3277 7.3875 7.3875 14.9821 14.9821 k = 0.5000 0.5000 0.4524 ( 4624 PWs) bands (ev): -15.3820 -15.3820 -4.8421 -4.8421 -3.4791 -3.4791 -3.4558 -3.4558 4.5907 4.5907 7.2806 7.2806 7.2991 7.2991 7.3442 7.3442 15.1980 15.1980 k = 0.5000 0.5000 0.4643 ( 4632 PWs) bands (ev): -15.3803 -15.3803 -4.8441 -4.8441 -3.4763 -3.4763 -3.4632 -3.4632 4.6125 4.6125 7.2615 7.2615 7.2744 7.2744 7.3121 7.3121 15.3901 15.3901 k = 0.5000 0.5000 0.4762 ( 4632 PWs) bands (ev): -15.3790 -15.3790 -4.8455 -4.8455 -3.4743 -3.4743 -3.4685 -3.4685 4.6284 4.6284 7.2479 7.2479 7.2545 7.2545 7.2911 7.2911 15.5397 15.5397 k = 0.5000 0.5000 0.4881 ( 4632 PWs) bands (ev): -15.3782 -15.3782 -4.8464 -4.8464 -3.4731 -3.4731 -3.4716 -3.4716 4.6381 4.6381 7.2397 7.2397 7.2415 7.2415 7.2794 7.2794 15.6287 15.6287 k = 0.5000 0.5000 0.5000 ( 4632 PWs) bands (ev): -15.3780 -15.3780 -4.8467 -4.8467 -3.4727 -3.4727 -3.4727 -3.4727 4.6414 4.6414 7.2369 7.2369 7.2369 7.2369 7.2756 7.2756 15.6568 15.6568 Writing output data file CsH.save init_run : 0.17s CPU 0.57s WALL ( 1 calls) electrons : 72.05s CPU 74.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 72.05s CPU 74.02s 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 : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 322 calls) cegterg : 67.29s CPU 68.14s WALL ( 664 calls) Called by sum_band: Called by *egterg: h_psi : 42.47s CPU 43.07s WALL ( 11874 calls) s_psi : 0.52s CPU 0.50s WALL ( 11874 calls) g_psi : 0.14s CPU 0.13s WALL ( 10888 calls) cdiaghg : 21.67s CPU 22.16s WALL ( 11210 calls) cegterg:over : 1.63s CPU 1.67s WALL ( 10888 calls) cegterg:upda : 1.77s CPU 1.64s WALL ( 10888 calls) cegterg:last : 0.82s CPU 0.79s WALL ( 1715 calls) cdiaghg:chol : 1.24s CPU 1.24s WALL ( 11210 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 11210 calls) cdiaghg:para : 1.59s CPU 1.63s WALL ( 22420 calls) Called by h_psi: h_psi:vloc : 39.12s CPU 39.74s WALL ( 11874 calls) h_psi:vnl : 3.28s CPU 3.27s WALL ( 11874 calls) add_vuspsi : 1.92s CPU 2.01s WALL ( 11874 calls) General routines calbec : 1.32s CPU 1.23s WALL ( 11874 calls) fft : 0.01s CPU 0.00s WALL ( 14 calls) fftw : 37.16s CPU 37.75s WALL ( 370800 calls) davcio : 0.11s CPU 0.15s WALL ( 644 calls) Parallel routines fft_scatter : 11.70s CPU 11.83s WALL ( 370814 calls) PWSCF : 1m18.38s CPU 1m30.01s WALL This run was terminated on: 17:28:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=