Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./TlBr.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 24 7 758 558 93 Max 31 25 8 765 573 96 Sum 1101 885 277 27369 20341 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.5211 a.u. unit-cell volume = 425.4473 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.521109 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 27369 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 144, 28) NL pseudopotentials 0.05 Mb ( 72, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 760) G-vector shells 0.00 Mb ( 211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 144, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) The potential is recalculated from file : ./TlBr.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 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 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 3.9 secs Computing kpt #: 20 total cpu time spent up to now is 4.0 secs Computing kpt #: 21 total cpu time spent up to now is 4.1 secs Computing kpt #: 22 total cpu time spent up to now is 4.2 secs Computing kpt #: 23 total cpu time spent up to now is 4.3 secs Computing kpt #: 24 total cpu time spent up to now is 4.4 secs Computing kpt #: 25 total cpu time spent up to now is 4.5 secs Computing kpt #: 26 total cpu time spent up to now is 4.6 secs Computing kpt #: 27 total cpu time spent up to now is 4.7 secs Computing kpt #: 28 total cpu time spent up to now is 4.9 secs Computing kpt #: 29 total cpu time spent up to now is 5.0 secs Computing kpt #: 30 total cpu time spent up to now is 5.1 secs Computing kpt #: 31 total cpu time spent up to now is 5.2 secs Computing kpt #: 32 total cpu time spent up to now is 5.3 secs Computing kpt #: 33 total cpu time spent up to now is 5.4 secs Computing kpt #: 34 total cpu time spent up to now is 5.5 secs Computing kpt #: 35 total cpu time spent up to now is 5.6 secs Computing kpt #: 36 total cpu time spent up to now is 5.7 secs Computing kpt #: 37 total cpu time spent up to now is 5.8 secs Computing kpt #: 38 total cpu time spent up to now is 5.9 secs Computing kpt #: 39 total cpu time spent up to now is 6.0 secs Computing kpt #: 40 total cpu time spent up to now is 6.2 secs Computing kpt #: 41 total cpu time spent up to now is 6.3 secs Computing kpt #: 42 total cpu time spent up to now is 6.4 secs Computing kpt #: 43 total cpu time spent up to now is 6.5 secs Computing kpt #: 44 total cpu time spent up to now is 6.7 secs Computing kpt #: 45 total cpu time spent up to now is 6.8 secs Computing kpt #: 46 total cpu time spent up to now is 6.9 secs Computing kpt #: 47 total cpu time spent up to now is 7.0 secs Computing kpt #: 48 total cpu time spent up to now is 7.1 secs Computing kpt #: 49 total cpu time spent up to now is 7.2 secs Computing kpt #: 50 total cpu time spent up to now is 7.4 secs Computing kpt #: 51 total cpu time spent up to now is 7.5 secs Computing kpt #: 52 total cpu time spent up to now is 7.6 secs Computing kpt #: 53 total cpu time spent up to now is 7.7 secs Computing kpt #: 54 total cpu time spent up to now is 7.8 secs Computing kpt #: 55 total cpu time spent up to now is 7.9 secs Computing kpt #: 56 total cpu time spent up to now is 8.0 secs Computing kpt #: 57 total cpu time spent up to now is 8.2 secs Computing kpt #: 58 total cpu time spent up to now is 8.3 secs Computing kpt #: 59 total cpu time spent up to now is 8.4 secs Computing kpt #: 60 total cpu time spent up to now is 8.5 secs Computing kpt #: 61 total cpu time spent up to now is 8.6 secs Computing kpt #: 62 total cpu time spent up to now is 8.7 secs Computing kpt #: 63 total cpu time spent up to now is 8.8 secs Computing kpt #: 64 total cpu time spent up to now is 9.0 secs Computing kpt #: 65 total cpu time spent up to now is 9.1 secs Computing kpt #: 66 total cpu time spent up to now is 9.2 secs Computing kpt #: 67 total cpu time spent up to now is 9.3 secs Computing kpt #: 68 total cpu time spent up to now is 9.4 secs Computing kpt #: 69 total cpu time spent up to now is 9.5 secs Computing kpt #: 70 total cpu time spent up to now is 9.6 secs Computing kpt #: 71 total cpu time spent up to now is 9.7 secs Computing kpt #: 72 total cpu time spent up to now is 9.8 secs Computing kpt #: 73 total cpu time spent up to now is 9.9 secs Computing kpt #: 74 total cpu time spent up to now is 10.1 secs Computing kpt #: 75 total cpu time spent up to now is 10.2 secs Computing kpt #: 76 total cpu time spent up to now is 10.3 secs Computing kpt #: 77 total cpu time spent up to now is 10.4 secs Computing kpt #: 78 total cpu time spent up to now is 10.5 secs Computing kpt #: 79 total cpu time spent up to now is 10.6 secs Computing kpt #: 80 total cpu time spent up to now is 10.7 secs Computing kpt #: 81 total cpu time spent up to now is 10.8 secs Computing kpt #: 82 total cpu time spent up to now is 10.9 secs Computing kpt #: 83 total cpu time spent up to now is 11.0 secs Computing kpt #: 84 total cpu time spent up to now is 11.1 secs Computing kpt #: 85 total cpu time spent up to now is 11.2 secs Computing kpt #: 86 total cpu time spent up to now is 11.3 secs Computing kpt #: 87 total cpu time spent up to now is 11.4 secs Computing kpt #: 88 total cpu time spent up to now is 11.5 secs Computing kpt #: 89 total cpu time spent up to now is 11.6 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 11.9 secs Computing kpt #: 93 total cpu time spent up to now is 12.0 secs Computing kpt #: 94 total cpu time spent up to now is 12.1 secs Computing kpt #: 95 total cpu time spent up to now is 12.2 secs Computing kpt #: 96 total cpu time spent up to now is 12.3 secs Computing kpt #: 97 total cpu time spent up to now is 12.4 secs Computing kpt #: 98 total cpu time spent up to now is 12.6 secs Computing kpt #: 99 total cpu time spent up to now is 12.7 secs Computing kpt #: 100 total cpu time spent up to now is 12.8 secs Computing kpt #: 101 total cpu time spent up to now is 12.9 secs Computing kpt #: 102 total cpu time spent up to now is 13.0 secs Computing kpt #: 103 total cpu time spent up to now is 13.1 secs Computing kpt #: 104 total cpu time spent up to now is 13.2 secs Computing kpt #: 105 total cpu time spent up to now is 13.3 secs Computing kpt #: 106 total cpu time spent up to now is 13.4 secs Computing kpt #: 107 total cpu time spent up to now is 13.6 secs Computing kpt #: 108 total cpu time spent up to now is 13.7 secs Computing kpt #: 109 total cpu time spent up to now is 13.8 secs Computing kpt #: 110 total cpu time spent up to now is 13.9 secs Computing kpt #: 111 total cpu time spent up to now is 14.0 secs Computing kpt #: 112 total cpu time spent up to now is 14.1 secs Computing kpt #: 113 total cpu time spent up to now is 14.2 secs Computing kpt #: 114 total cpu time spent up to now is 14.3 secs Computing kpt #: 115 total cpu time spent up to now is 14.5 secs Computing kpt #: 116 total cpu time spent up to now is 14.6 secs Computing kpt #: 117 total cpu time spent up to now is 14.7 secs Computing kpt #: 118 total cpu time spent up to now is 14.8 secs Computing kpt #: 119 total cpu time spent up to now is 14.9 secs Computing kpt #: 120 total cpu time spent up to now is 15.0 secs Computing kpt #: 121 total cpu time spent up to now is 15.1 secs Computing kpt #: 122 total cpu time spent up to now is 15.2 secs Computing kpt #: 123 total cpu time spent up to now is 15.3 secs Computing kpt #: 124 total cpu time spent up to now is 15.4 secs Computing kpt #: 125 total cpu time spent up to now is 15.5 secs Computing kpt #: 126 total cpu time spent up to now is 15.6 secs Computing kpt #: 127 total cpu time spent up to now is 15.7 secs Computing kpt #: 128 total cpu time spent up to now is 15.8 secs Computing kpt #: 129 total cpu time spent up to now is 15.9 secs Computing kpt #: 130 total cpu time spent up to now is 16.0 secs Computing kpt #: 131 total cpu time spent up to now is 16.1 secs Computing kpt #: 132 total cpu time spent up to now is 16.2 secs Computing kpt #: 133 total cpu time spent up to now is 16.3 secs Computing kpt #: 134 total cpu time spent up to now is 16.4 secs Computing kpt #: 135 total cpu time spent up to now is 16.5 secs Computing kpt #: 136 total cpu time spent up to now is 16.7 secs Computing kpt #: 137 total cpu time spent up to now is 16.8 secs Computing kpt #: 138 total cpu time spent up to now is 16.9 secs Computing kpt #: 139 total cpu time spent up to now is 17.0 secs Computing kpt #: 140 total cpu time spent up to now is 17.1 secs Computing kpt #: 141 total cpu time spent up to now is 17.3 secs Computing kpt #: 142 total cpu time spent up to now is 17.4 secs Computing kpt #: 143 total cpu time spent up to now is 17.5 secs Computing kpt #: 144 total cpu time spent up to now is 17.6 secs Computing kpt #: 145 total cpu time spent up to now is 17.7 secs Computing kpt #: 146 total cpu time spent up to now is 17.8 secs Computing kpt #: 147 total cpu time spent up to now is 17.9 secs Computing kpt #: 148 total cpu time spent up to now is 18.0 secs Computing kpt #: 149 total cpu time spent up to now is 18.1 secs Computing kpt #: 150 total cpu time spent up to now is 18.2 secs Computing kpt #: 151 total cpu time spent up to now is 18.4 secs Computing kpt #: 152 total cpu time spent up to now is 18.5 secs Computing kpt #: 153 total cpu time spent up to now is 18.6 secs Computing kpt #: 154 total cpu time spent up to now is 18.7 secs Computing kpt #: 155 total cpu time spent up to now is 18.8 secs Computing kpt #: 156 total cpu time spent up to now is 19.0 secs Computing kpt #: 157 total cpu time spent up to now is 19.1 secs Computing kpt #: 158 total cpu time spent up to now is 19.3 secs Computing kpt #: 159 total cpu time spent up to now is 19.4 secs Computing kpt #: 160 total cpu time spent up to now is 19.6 secs Computing kpt #: 161 total cpu time spent up to now is 19.7 secs Computing kpt #: 162 total cpu time spent up to now is 19.8 secs Computing kpt #: 163 total cpu time spent up to now is 20.0 secs Computing kpt #: 164 total cpu time spent up to now is 20.1 secs Computing kpt #: 165 total cpu time spent up to now is 20.2 secs Computing kpt #: 166 total cpu time spent up to now is 20.4 secs Computing kpt #: 167 total cpu time spent up to now is 20.5 secs Computing kpt #: 168 total cpu time spent up to now is 20.7 secs Computing kpt #: 169 total cpu time spent up to now is 20.8 secs Computing kpt #: 170 total cpu time spent up to now is 21.0 secs Computing kpt #: 171 total cpu time spent up to now is 21.2 secs Computing kpt #: 172 total cpu time spent up to now is 21.4 secs Computing kpt #: 173 total cpu time spent up to now is 21.5 secs Computing kpt #: 174 total cpu time spent up to now is 21.8 secs Computing kpt #: 175 total cpu time spent up to now is 22.0 secs Computing kpt #: 176 total cpu time spent up to now is 22.2 secs Computing kpt #: 177 total cpu time spent up to now is 22.5 secs Computing kpt #: 178 total cpu time spent up to now is 22.7 secs Computing kpt #: 179 total cpu time spent up to now is 23.0 secs Computing kpt #: 180 total cpu time spent up to now is 23.2 secs Computing kpt #: 181 total cpu time spent up to now is 23.3 secs Computing kpt #: 182 total cpu time spent up to now is 23.5 secs Computing kpt #: 183 total cpu time spent up to now is 23.6 secs Computing kpt #: 184 total cpu time spent up to now is 23.7 secs Computing kpt #: 185 total cpu time spent up to now is 23.8 secs Computing kpt #: 186 total cpu time spent up to now is 23.9 secs Computing kpt #: 187 total cpu time spent up to now is 24.0 secs Computing kpt #: 188 total cpu time spent up to now is 24.1 secs Computing kpt #: 189 total cpu time spent up to now is 24.3 secs Computing kpt #: 190 total cpu time spent up to now is 24.4 secs Computing kpt #: 191 total cpu time spent up to now is 24.5 secs Computing kpt #: 192 total cpu time spent up to now is 24.6 secs Computing kpt #: 193 total cpu time spent up to now is 24.7 secs Computing kpt #: 194 total cpu time spent up to now is 24.8 secs Computing kpt #: 195 total cpu time spent up to now is 24.9 secs Computing kpt #: 196 total cpu time spent up to now is 25.0 secs Computing kpt #: 197 total cpu time spent up to now is 25.2 secs Computing kpt #: 198 total cpu time spent up to now is 25.3 secs Computing kpt #: 199 total cpu time spent up to now is 25.4 secs Computing kpt #: 200 total cpu time spent up to now is 25.5 secs Computing kpt #: 201 total cpu time spent up to now is 25.6 secs Computing kpt #: 202 total cpu time spent up to now is 25.8 secs Computing kpt #: 203 total cpu time spent up to now is 25.9 secs Computing kpt #: 204 total cpu time spent up to now is 26.0 secs Computing kpt #: 205 total cpu time spent up to now is 26.1 secs Computing kpt #: 206 total cpu time spent up to now is 26.3 secs Computing kpt #: 207 total cpu time spent up to now is 26.4 secs Computing kpt #: 208 total cpu time spent up to now is 26.5 secs Computing kpt #: 209 total cpu time spent up to now is 26.6 secs Computing kpt #: 210 total cpu time spent up to now is 26.7 secs Computing kpt #: 211 total cpu time spent up to now is 26.9 secs Computing kpt #: 212 total cpu time spent up to now is 27.0 secs Computing kpt #: 213 total cpu time spent up to now is 27.1 secs Computing kpt #: 214 total cpu time spent up to now is 27.3 secs Computing kpt #: 215 total cpu time spent up to now is 27.4 secs Computing kpt #: 216 total cpu time spent up to now is 27.6 secs Computing kpt #: 217 total cpu time spent up to now is 27.7 secs Computing kpt #: 218 total cpu time spent up to now is 27.9 secs Computing kpt #: 219 total cpu time spent up to now is 28.0 secs Computing kpt #: 220 total cpu time spent up to now is 28.2 secs Computing kpt #: 221 total cpu time spent up to now is 28.3 secs Computing kpt #: 222 total cpu time spent up to now is 28.4 secs Computing kpt #: 223 total cpu time spent up to now is 28.5 secs Computing kpt #: 224 total cpu time spent up to now is 28.7 secs Computing kpt #: 225 total cpu time spent up to now is 28.8 secs Computing kpt #: 226 total cpu time spent up to now is 28.9 secs Computing kpt #: 227 total cpu time spent up to now is 29.0 secs Computing kpt #: 228 total cpu time spent up to now is 29.2 secs Computing kpt #: 229 total cpu time spent up to now is 29.3 secs Computing kpt #: 230 total cpu time spent up to now is 29.4 secs Computing kpt #: 231 total cpu time spent up to now is 29.6 secs Computing kpt #: 232 total cpu time spent up to now is 29.7 secs Computing kpt #: 233 total cpu time spent up to now is 29.9 secs Computing kpt #: 234 total cpu time spent up to now is 30.0 secs Computing kpt #: 235 total cpu time spent up to now is 30.1 secs Computing kpt #: 236 total cpu time spent up to now is 30.2 secs Computing kpt #: 237 total cpu time spent up to now is 30.4 secs Computing kpt #: 238 total cpu time spent up to now is 30.6 secs Computing kpt #: 239 total cpu time spent up to now is 30.7 secs Computing kpt #: 240 total cpu time spent up to now is 30.9 secs Computing kpt #: 241 total cpu time spent up to now is 31.0 secs Computing kpt #: 242 total cpu time spent up to now is 31.1 secs Computing kpt #: 243 total cpu time spent up to now is 31.3 secs Computing kpt #: 244 total cpu time spent up to now is 31.4 secs Computing kpt #: 245 total cpu time spent up to now is 31.5 secs Computing kpt #: 246 total cpu time spent up to now is 31.6 secs Computing kpt #: 247 total cpu time spent up to now is 31.8 secs Computing kpt #: 248 total cpu time spent up to now is 31.9 secs Computing kpt #: 249 total cpu time spent up to now is 32.0 secs Computing kpt #: 250 total cpu time spent up to now is 32.1 secs Computing kpt #: 251 total cpu time spent up to now is 32.2 secs Computing kpt #: 252 total cpu time spent up to now is 32.3 secs Computing kpt #: 253 total cpu time spent up to now is 32.4 secs Computing kpt #: 254 total cpu time spent up to now is 32.6 secs Computing kpt #: 255 total cpu time spent up to now is 32.7 secs Computing kpt #: 256 total cpu time spent up to now is 32.8 secs Computing kpt #: 257 total cpu time spent up to now is 32.9 secs Computing kpt #: 258 total cpu time spent up to now is 33.0 secs Computing kpt #: 259 total cpu time spent up to now is 33.1 secs Computing kpt #: 260 total cpu time spent up to now is 33.2 secs Computing kpt #: 261 total cpu time spent up to now is 33.4 secs Computing kpt #: 262 total cpu time spent up to now is 33.5 secs Computing kpt #: 263 total cpu time spent up to now is 33.6 secs Computing kpt #: 264 total cpu time spent up to now is 33.7 secs Computing kpt #: 265 total cpu time spent up to now is 33.8 secs Computing kpt #: 266 total cpu time spent up to now is 34.0 secs Computing kpt #: 267 total cpu time spent up to now is 34.1 secs Computing kpt #: 268 total cpu time spent up to now is 34.2 secs Computing kpt #: 269 total cpu time spent up to now is 34.3 secs Computing kpt #: 270 total cpu time spent up to now is 34.4 secs Computing kpt #: 271 total cpu time spent up to now is 34.5 secs Computing kpt #: 272 total cpu time spent up to now is 34.6 secs Computing kpt #: 273 total cpu time spent up to now is 34.7 secs Computing kpt #: 274 total cpu time spent up to now is 34.8 secs Computing kpt #: 275 total cpu time spent up to now is 34.9 secs Computing kpt #: 276 total cpu time spent up to now is 35.0 secs Computing kpt #: 277 total cpu time spent up to now is 35.1 secs Computing kpt #: 278 total cpu time spent up to now is 35.2 secs Computing kpt #: 279 total cpu time spent up to now is 35.3 secs Computing kpt #: 280 total cpu time spent up to now is 35.4 secs Computing kpt #: 281 total cpu time spent up to now is 35.5 secs Computing kpt #: 282 total cpu time spent up to now is 35.6 secs Computing kpt #: 283 total cpu time spent up to now is 35.7 secs Computing kpt #: 284 total cpu time spent up to now is 35.8 secs Computing kpt #: 285 total cpu time spent up to now is 35.9 secs Computing kpt #: 286 total cpu time spent up to now is 36.0 secs Computing kpt #: 287 total cpu time spent up to now is 36.1 secs Computing kpt #: 288 total cpu time spent up to now is 36.2 secs Computing kpt #: 289 total cpu time spent up to now is 36.3 secs Computing kpt #: 290 total cpu time spent up to now is 36.4 secs Computing kpt #: 291 total cpu time spent up to now is 36.5 secs Computing kpt #: 292 total cpu time spent up to now is 36.6 secs Computing kpt #: 293 total cpu time spent up to now is 36.7 secs Computing kpt #: 294 total cpu time spent up to now is 36.8 secs Computing kpt #: 295 total cpu time spent up to now is 36.9 secs Computing kpt #: 296 total cpu time spent up to now is 37.0 secs Computing kpt #: 297 total cpu time spent up to now is 37.1 secs Computing kpt #: 298 total cpu time spent up to now is 37.2 secs Computing kpt #: 299 total cpu time spent up to now is 37.3 secs Computing kpt #: 300 total cpu time spent up to now is 37.5 secs Computing kpt #: 301 total cpu time spent up to now is 37.6 secs Computing kpt #: 302 total cpu time spent up to now is 37.7 secs Computing kpt #: 303 total cpu time spent up to now is 37.8 secs Computing kpt #: 304 total cpu time spent up to now is 37.9 secs Computing kpt #: 305 total cpu time spent up to now is 38.1 secs Computing kpt #: 306 total cpu time spent up to now is 38.2 secs Computing kpt #: 307 total cpu time spent up to now is 38.3 secs ethr = 5.00E-08, avg # of iterations = 14.5 total cpu time spent up to now is 38.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4971 -8.4971 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7418 -3.7418 0.6410 0.6410 3.5587 3.5587 4.1147 4.1147 4.1147 4.1147 10.9366 10.9366 12.2857 12.2857 12.2857 13.0978 13.0978 13.0978 k = 0.0000 0.0125-0.0000 ( 2517 PWs) bands (ev): -8.4968 -8.4968 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7419 -3.7419 0.6395 0.6395 3.5595 3.5595 4.1154 4.1154 4.1154 4.1154 10.9304 10.9304 12.2834 12.2834 12.2867 12.2867 13.0951 13.0951 k = 0.0000 0.0250-0.0000 ( 2521 PWs) bands (ev): -8.4958 -8.4958 -6.0068 -6.0068 -6.0066 -6.0066 -3.8610 -3.8610 -3.8606 -3.8606 -3.7421 -3.7421 0.6352 0.6352 3.5621 3.5621 4.1174 4.1174 4.1175 4.1175 10.9121 10.9121 12.2762 12.2762 12.2896 12.2896 13.0872 13.0872 k = 0.0000 0.0375-0.0000 ( 2525 PWs) bands (ev): -8.4941 -8.4941 -6.0068 -6.0068 -6.0064 -6.0064 -3.8610 -3.8610 -3.8603 -3.8603 -3.7425 -3.7425 0.6279 0.6279 3.5663 3.5663 4.1209 4.1209 4.1209 4.1209 10.8818 10.8818 12.2626 12.2626 12.2946 12.2946 13.0741 13.0741 k = 0.0000 0.0500-0.0000 ( 2525 PWs) bands (ev): -8.4918 -8.4918 -6.0068 -6.0068 -6.0062 -6.0062 -3.8610 -3.8610 -3.8597 -3.8597 -3.7430 -3.7430 0.6178 0.6178 3.5722 3.5722 4.1257 4.1257 4.1259 4.1259 10.8397 10.8397 12.2410 12.2410 12.3015 12.3015 13.0558 13.0558 k = 0.0000 0.0625-0.0000 ( 2525 PWs) bands (ev): -8.4888 -8.4888 -6.0069 -6.0069 -6.0059 -6.0059 -3.8610 -3.8610 -3.8590 -3.8590 -3.7436 -3.7436 0.6050 0.6050 3.5798 3.5798 4.1318 4.1318 4.1323 4.1323 10.7863 10.7863 12.2099 12.2099 12.3104 12.3104 13.0326 13.0326 k = 0.0000 0.0750-0.0000 ( 2525 PWs) bands (ev): -8.4851 -8.4851 -6.0069 -6.0069 -6.0055 -6.0055 -3.8610 -3.8610 -3.8581 -3.8581 -3.7444 -3.7444 0.5895 0.5895 3.5891 3.5891 4.1393 4.1393 4.1402 4.1402 10.7218 10.7218 12.1690 12.1690 12.3213 12.3213 13.0046 13.0046 k = 0.0000 0.0875-0.0000 ( 2529 PWs) bands (ev): -8.4809 -8.4809 -6.0070 -6.0070 -6.0051 -6.0051 -3.8611 -3.8611 -3.8572 -3.8572 -3.7453 -3.7453 0.5714 0.5714 3.6000 3.6000 4.1480 4.1480 4.1496 4.1496 10.6468 10.6468 12.1187 12.1187 12.3341 12.3341 12.9719 12.9719 k = 0.0000 0.1000-0.0000 ( 2537 PWs) bands (ev): -8.4760 -8.4760 -6.0071 -6.0071 -6.0046 -6.0046 -3.8612 -3.8612 -3.8560 -3.8560 -3.7463 -3.7463 0.5509 0.5509 3.6124 3.6124 4.1579 4.1579 4.1606 4.1606 10.5617 10.5617 12.0606 12.0606 12.3488 12.3488 12.9348 12.9348 k = 0.0000 0.1125-0.0000 ( 2537 PWs) bands (ev): -8.4706 -8.4706 -6.0072 -6.0072 -6.0041 -6.0041 -3.8612 -3.8612 -3.8548 -3.8548 -3.7475 -3.7475 0.5281 0.5281 3.6265 3.6265 4.1690 4.1690 4.1733 4.1733 10.4672 10.4672 11.9963 11.9963 12.3655 12.3655 12.8936 12.8936 k = 0.0000 0.1250-0.0000 ( 2545 PWs) bands (ev): -8.4647 -8.4647 -6.0073 -6.0073 -6.0035 -6.0035 -3.8613 -3.8613 -3.8534 -3.8534 -3.7487 -3.7487 0.5032 0.5032 3.6421 3.6421 4.1813 4.1813 4.1877 4.1877 10.3639 10.3639 11.9277 11.9277 12.3840 12.3840 12.8486 12.8486 k = 0.0000 0.1375-0.0000 ( 2537 PWs) bands (ev): -8.4582 -8.4582 -6.0074 -6.0074 -6.0028 -6.0028 -3.8614 -3.8614 -3.8519 -3.8519 -3.7500 -3.7500 0.4763 0.4763 3.6592 3.6592 4.1946 4.1946 4.2038 4.2038 10.2526 10.2526 11.8563 11.8563 12.4044 12.4044 12.8001 12.8001 k = 0.0000 0.1500-0.0000 ( 2545 PWs) bands (ev): -8.4513 -8.4513 -6.0076 -6.0076 -6.0022 -6.0022 -3.8615 -3.8615 -3.8503 -3.8503 -3.7514 -3.7514 0.4476 0.4476 3.6777 3.6777 4.2090 4.2090 4.2218 4.2218 10.1341 10.1341 11.7833 11.7833 12.4267 12.4267 12.7484 12.7484 k = 0.0000 0.1625-0.0000 ( 2537 PWs) bands (ev): -8.4439 -8.4439 -6.0077 -6.0077 -6.0015 -6.0015 -3.8616 -3.8616 -3.8486 -3.8486 -3.7528 -3.7528 0.4174 0.4174 3.6976 3.6976 4.2243 4.2243 4.2416 4.2416 10.0093 10.0093 11.7096 11.7096 12.4507 12.4507 12.6940 12.6940 k = 0.0000 0.1750-0.0000 ( 2541 PWs) bands (ev): -8.4361 -8.4361 -6.0078 -6.0078 -6.0008 -6.0008 -3.8618 -3.8618 -3.8469 -3.8469 -3.7544 -3.7544 0.3858 0.3858 3.7187 3.7187 4.2404 4.2404 4.2634 4.2634 9.8791 9.8791 11.6360 11.6360 12.4765 12.4765 12.6371 12.6371 k = 0.0000 0.1875-0.0000 ( 2533 PWs) bands (ev): -8.4280 -8.4280 -6.0079 -6.0079 -6.0000 -6.0000 -3.8619 -3.8619 -3.8450 -3.8450 -3.7559 -3.7559 0.3531 0.3531 3.7410 3.7410 4.2573 4.2573 4.2872 4.2872 9.7445 9.7445 11.5628 11.5628 12.5039 12.5039 12.5784 12.5784 k = 0.0000 0.2000-0.0000 ( 2533 PWs) bands (ev): -8.4195 -8.4195 -6.0081 -6.0081 -5.9992 -5.9992 -3.8621 -3.8621 -3.8431 -3.8431 -3.7575 -3.7575 0.3194 0.3194 3.7644 3.7644 4.2749 4.2749 4.3131 4.3131 9.6061 9.6061 11.4904 11.4904 12.5160 12.5160 12.5351 12.5351 k = 0.0000 0.2125-0.0000 ( 2533 PWs) bands (ev): -8.4109 -8.4109 -6.0082 -6.0082 -5.9984 -5.9984 -3.8623 -3.8623 -3.8411 -3.8411 -3.7591 -3.7591 0.2850 0.2850 3.7886 3.7886 4.2931 4.2931 4.3411 4.3411 9.4650 9.4650 11.4190 11.4190 12.4555 12.4555 12.5647 12.5647 k = 0.0000 0.2250-0.0000 ( 2529 PWs) bands (ev): -8.4020 -8.4020 -6.0083 -6.0083 -5.9976 -5.9976 -3.8626 -3.8626 -3.8391 -3.8391 -3.7607 -3.7607 0.2501 0.2501 3.8136 3.8136 4.3118 4.3118 4.3713 4.3713 9.3218 9.3218 11.3488 11.3488 12.3930 12.3930 12.5970 12.5970 k = 0.0000 0.2375-0.0000 ( 2533 PWs) bands (ev): -8.3929 -8.3929 -6.0085 -6.0085 -5.9969 -5.9969 -3.8629 -3.8629 -3.8372 -3.8372 -3.7623 -3.7623 0.2150 0.2150 3.8393 3.8393 4.3309 4.3309 4.4037 4.4037 9.1773 9.1773 11.2800 11.2800 12.3300 12.3300 12.6308 12.6308 k = 0.0000 0.2500-0.0000 ( 2545 PWs) bands (ev): -8.3837 -8.3837 -6.0087 -6.0087 -5.9962 -5.9962 -3.8632 -3.8632 -3.8352 -3.8352 -3.7639 -3.7639 0.1798 0.1798 3.8654 3.8654 4.3503 4.3503 4.4384 4.4384 9.0321 9.0321 11.2127 11.2127 12.2669 12.2669 12.6661 12.6661 k = 0.0000 0.2625-0.0000 ( 2537 PWs) bands (ev): -8.3745 -8.3745 -6.0088 -6.0088 -5.9954 -5.9954 -3.8635 -3.8635 -3.8333 -3.8333 -3.7654 -3.7654 0.1447 0.1447 3.8917 3.8917 4.3698 4.3698 4.4755 4.4755 8.8870 8.8870 11.1471 11.1471 12.2042 12.2042 12.7026 12.7026 k = 0.0000 0.2750-0.0000 ( 2537 PWs) bands (ev): -8.3653 -8.3653 -6.0090 -6.0090 -5.9947 -5.9947 -3.8639 -3.8639 -3.8313 -3.8313 -3.7669 -3.7669 0.1101 0.1101 3.9181 3.9181 4.3894 4.3894 4.5149 4.5149 8.7423 8.7423 11.0832 11.0832 12.1422 12.1422 12.7403 12.7403 k = 0.0000 0.2875-0.0000 ( 2537 PWs) bands (ev): -8.3562 -8.3562 -6.0091 -6.0091 -5.9940 -5.9940 -3.8642 -3.8642 -3.8294 -3.8294 -3.7684 -3.7684 0.0760 0.0760 3.9444 3.9444 4.4089 4.4089 4.5567 4.5567 8.5987 8.5987 11.0214 11.0214 12.0812 12.0812 12.7790 12.7790 k = 0.0000 0.3000-0.0000 ( 2533 PWs) bands (ev): -8.3472 -8.3472 -6.0092 -6.0092 -5.9933 -5.9933 -3.8646 -3.8646 -3.8276 -3.8276 -3.7697 -3.7697 0.0428 0.0428 3.9703 3.9703 4.4282 4.4282 4.6007 4.6007 8.4567 8.4567 10.9617 10.9617 12.0217 12.0217 12.8186 12.8186 k = 0.0000 0.3125-0.0000 ( 2541 PWs) bands (ev): -8.3384 -8.3384 -6.0094 -6.0094 -5.9927 -5.9927 -3.8651 -3.8651 -3.8258 -3.8258 -3.7711 -3.7711 0.0105 0.0105 3.9958 3.9958 4.4472 4.4472 4.6470 4.6470 8.3167 8.3167 10.9043 10.9043 11.9640 11.9640 12.8588 12.8588 k = 0.0000 0.3250-0.0000 ( 2529 PWs) bands (ev): -8.3298 -8.3298 -6.0095 -6.0095 -5.9920 -5.9920 -3.8654 -3.8654 -3.8240 -3.8240 -3.7723 -3.7723 -0.0205 -0.0205 4.0205 4.0205 4.4657 4.4657 4.6955 4.6955 8.1793 8.1793 10.8494 10.8494 11.9084 11.9084 12.8995 12.8995 k = 0.0000 0.3375-0.0000 ( 2529 PWs) bands (ev): -8.3215 -8.3215 -6.0097 -6.0097 -5.9914 -5.9914 -3.8659 -3.8659 -3.8224 -3.8224 -3.7735 -3.7735 -0.0502 -0.0502 4.0444 4.0444 4.4837 4.4837 4.7459 4.7459 8.0449 8.0449 10.7973 10.7973 11.8552 11.8552 12.9403 12.9403 k = 0.0000 0.3500-0.0000 ( 2545 PWs) bands (ev): -8.3136 -8.3136 -6.0098 -6.0098 -5.9909 -5.9909 -3.8663 -3.8663 -3.8209 -3.8209 -3.7747 -3.7747 -0.0784 -0.0784 4.0672 4.0672 4.5009 4.5009 4.7980 4.7980 7.9141 7.9141 10.7480 10.7480 11.8046 11.8046 12.9809 12.9809 k = 0.0000 0.3625-0.0000 ( 2545 PWs) bands (ev): -8.3061 -8.3061 -6.0100 -6.0100 -5.9904 -5.9904 -3.8668 -3.8668 -3.8194 -3.8194 -3.7757 -3.7757 -0.1050 -0.1050 4.0888 4.0888 4.5173 4.5173 4.8516 4.8516 7.7875 7.7875 10.7018 10.7018 11.7571 11.7571 13.0211 13.0211 k = 0.0000 0.3750-0.0000 ( 2553 PWs) bands (ev): -8.2990 -8.2990 -6.0101 -6.0101 -5.9900 -5.9900 -3.8672 -3.8672 -3.8181 -3.8181 -3.7766 -3.7766 -0.1297 -0.1297 4.1090 4.1090 4.5328 4.5328 4.9061 4.9061 7.6657 7.6657 10.6589 10.6589 11.7127 11.7127 13.0604 13.0604 k = 0.0000 0.3875-0.0000 ( 2553 PWs) bands (ev): -8.2925 -8.2925 -6.0102 -6.0102 -5.9896 -5.9896 -3.8676 -3.8676 -3.8169 -3.8169 -3.7775 -3.7775 -0.1524 -0.1524 4.1278 4.1278 4.5472 4.5472 4.9611 4.9611 7.5493 7.5493 10.6194 10.6194 11.6718 11.6718 13.0985 13.0985 k = 0.0000 0.4000-0.0000 ( 2545 PWs) bands (ev): -8.2865 -8.2865 -6.0103 -6.0103 -5.9891 -5.9891 -3.8680 -3.8680 -3.8157 -3.8157 -3.7782 -3.7782 -0.1731 -0.1731 4.1449 4.1449 4.5604 4.5604 5.0158 5.0158 7.4393 7.4393 10.5836 10.5836 11.6347 11.6347 13.1349 13.1349 k = 0.0000 0.4125-0.0000 ( 2541 PWs) bands (ev): -8.2811 -8.2811 -6.0104 -6.0104 -5.9888 -5.9888 -3.8683 -3.8683 -3.8147 -3.8147 -3.7789 -3.7789 -0.1916 -0.1916 4.1603 4.1603 4.5724 4.5724 5.0694 5.0694 7.3367 7.3367 10.5516 10.5516 11.6014 11.6014 13.1689 13.1689 k = 0.0000 0.4250-0.0000 ( 2557 PWs) bands (ev): -8.2763 -8.2763 -6.0105 -6.0105 -5.9885 -5.9885 -3.8687 -3.8687 -3.8139 -3.8139 -3.7795 -3.7795 -0.2078 -0.2078 4.1738 4.1738 4.5829 4.5829 5.1208 5.1208 7.2426 7.2426 10.5235 10.5235 11.5721 11.5721 13.2000 13.2000 k = 0.0000 0.4375-0.0000 ( 2549 PWs) bands (ev): -8.2722 -8.2722 -6.0106 -6.0106 -5.9882 -5.9882 -3.8689 -3.8689 -3.8131 -3.8131 -3.7800 -3.7800 -0.2217 -0.2217 4.1855 4.1855 4.5920 4.5920 5.1687 5.1687 7.1585 7.1585 10.4995 10.4995 11.5472 11.5472 13.2278 13.2278 k = 0.0000 0.4500-0.0000 ( 2549 PWs) bands (ev): -8.2688 -8.2688 -6.0106 -6.0106 -5.9880 -5.9880 -3.8692 -3.8692 -3.8125 -3.8125 -3.7803 -3.7803 -0.2332 -0.2332 4.1951 4.1951 4.5996 4.5996 5.2115 5.2115 7.0859 7.0859 10.4797 10.4797 11.5265 11.5265 13.2515 13.2515 k = 0.0000 0.4625-0.0000 ( 2545 PWs) bands (ev): -8.2662 -8.2662 -6.0106 -6.0106 -5.9878 -5.9878 -3.8694 -3.8694 -3.8120 -3.8120 -3.7806 -3.7806 -0.2421 -0.2421 4.2026 4.2026 4.6055 4.6055 5.2475 5.2475 7.0267 7.0267 10.4642 10.4642 11.5104 11.5104 13.2707 13.2707 k = 0.0000 0.4750-0.0000 ( 2560 PWs) bands (ev): -8.2643 -8.2643 -6.0107 -6.0107 -5.9878 -5.9878 -3.8695 -3.8695 -3.8117 -3.8117 -3.7809 -3.7809 -0.2486 -0.2486 4.2080 4.2080 4.6098 4.6098 5.2748 5.2748 6.9828 6.9828 10.4530 10.4530 11.4987 11.4987 13.2847 13.2847 k = 0.0000 0.4875-0.0000 ( 2560 PWs) bands (ev): -8.2631 -8.2631 -6.0107 -6.0107 -5.9877 -5.9877 -3.8696 -3.8696 -3.8115 -3.8115 -3.7810 -3.7810 -0.2525 -0.2525 4.2113 4.2113 4.6123 4.6123 5.2920 5.2920 6.9556 6.9556 10.4463 10.4463 11.4917 11.4917 13.2933 13.2933 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -8.2627 -8.2627 -6.0107 -6.0107 -5.9877 -5.9877 -3.8696 -3.8696 -3.8114 -3.8114 -3.7811 -3.7811 -0.2537 -0.2537 4.2124 4.2124 4.6132 4.6132 5.2979 5.2979 6.9464 6.9464 10.4441 10.4441 11.4894 11.4894 13.2962 13.2962 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -8.2627 -8.2627 -6.0107 -6.0107 -5.9877 -5.9877 -3.8696 -3.8696 -3.8114 -3.8114 -3.7811 -3.7811 -0.2537 -0.2537 4.2124 4.2124 4.6132 4.6132 5.2979 5.2979 6.9464 6.9464 10.4441 10.4441 11.4894 11.4894 13.2962 13.2962 k = 0.0125 0.5000-0.0000 ( 2560 PWs) bands (ev): -8.2625 -8.2625 -6.0107 -6.0107 -5.9876 -5.9876 -3.8695 -3.8695 -3.8113 -3.8113 -3.7811 -3.7811 -0.2524 -0.2524 4.2097 4.2097 4.6099 4.6099 5.2945 5.2945 6.9531 6.9531 10.4437 10.4437 11.4882 11.4882 13.2993 13.2993 k = 0.0250 0.5000-0.0000 ( 2556 PWs) bands (ev): -8.2620 -8.2620 -6.0105 -6.0105 -5.9874 -5.9874 -3.8692 -3.8692 -3.8110 -3.8110 -3.7812 -3.7812 -0.2484 -0.2484 4.2014 4.2014 4.6004 4.6004 5.2843 5.2843 6.9731 6.9731 10.4424 10.4424 11.4847 11.4847 13.3084 13.3084 k = 0.0375 0.5000-0.0000 ( 2552 PWs) bands (ev): -8.2612 -8.2612 -6.0103 -6.0103 -5.9871 -5.9871 -3.8687 -3.8687 -3.8105 -3.8105 -3.7812 -3.7812 -0.2417 -0.2417 4.1870 4.1870 4.5859 4.5859 5.2675 5.2675 7.0057 7.0057 10.4401 10.4401 11.4794 11.4794 13.3235 13.3235 k = 0.0500 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2601 -8.2601 -6.0099 -6.0099 -5.9866 -5.9866 -3.8680 -3.8680 -3.8098 -3.8098 -3.7813 -3.7813 -0.2324 -0.2324 4.1658 4.1658 4.5678 4.5678 5.2444 5.2444 7.0497 7.0497 10.4368 10.4368 11.4729 11.4729 13.3444 13.3444 k = 0.0625 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.2586 -8.2586 -6.0096 -6.0096 -5.9860 -5.9860 -3.8672 -3.8672 -3.8089 -3.8089 -3.7815 -3.7815 -0.2204 -0.2204 4.1368 4.1368 4.5482 4.5482 5.2151 5.2151 7.1040 7.1040 10.4322 10.4322 11.4660 11.4660 13.3709 13.3709 k = 0.0750 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.2568 -8.2568 -6.0092 -6.0092 -5.9852 -5.9852 -3.8661 -3.8661 -3.8078 -3.8078 -3.7817 -3.7817 -0.2057 -0.2057 4.0996 4.0996 4.5288 4.5288 5.1800 5.1800 7.1672 7.1672 10.4262 10.4262 11.4595 11.4595 13.4027 13.4027 k = 0.0875 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.2548 -8.2548 -6.0087 -6.0087 -5.9843 -5.9843 -3.8650 -3.8650 -3.8065 -3.8065 -3.7819 -3.7819 -0.1884 -0.1884 4.0539 4.0539 4.5109 4.5109 5.1394 5.1394 7.2380 7.2380 10.4185 10.4185 11.4544 11.4544 13.4393 13.4393 k = 0.1000 0.5000-0.0000 ( 2532 PWs) bands (ev): -8.2524 -8.2524 -6.0081 -6.0081 -5.9832 -5.9832 -3.8637 -3.8637 -3.8049 -3.8049 -3.7820 -3.7820 -0.1684 -0.1684 4.0003 4.0003 4.4951 4.4951 5.0935 5.0935 7.3151 7.3151 10.4091 10.4091 11.4517 11.4517 13.4804 13.4804 k = 0.1125 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2498 -8.2498 -6.0076 -6.0076 -5.9819 -5.9819 -3.8623 -3.8623 -3.8032 -3.8032 -3.7823 -3.7823 -0.1456 -0.1456 3.9396 3.9396 4.4815 4.4815 5.0426 5.0426 7.3975 7.3975 10.3980 10.3980 11.4522 11.4522 13.5251 13.5251 k = 0.1250 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2469 -8.2469 -6.0071 -6.0071 -5.9805 -5.9805 -3.8608 -3.8608 -3.8013 -3.8013 -3.7825 -3.7825 -0.1203 -0.1203 3.8731 3.8731 4.4697 4.4697 4.9873 4.9873 7.4841 7.4841 10.3851 10.3851 11.4564 11.4564 13.5729 13.5729 k = 0.1375 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2438 -8.2438 -6.0066 -6.0066 -5.9789 -5.9789 -3.8593 -3.8593 -3.7991 -3.7991 -3.7827 -3.7827 -0.0922 -0.0922 3.8020 3.8020 4.4590 4.4590 4.9280 4.9280 7.5740 7.5740 10.3706 10.3706 11.4650 11.4650 13.6228 13.6228 k = 0.1500 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2405 -8.2405 -6.0061 -6.0061 -5.9771 -5.9771 -3.8578 -3.8578 -3.7967 -3.7967 -3.7829 -3.7829 -0.0615 -0.0615 3.7275 3.7275 4.4484 4.4484 4.8654 4.8654 7.6665 7.6665 10.3547 10.3547 11.4782 11.4782 13.6738 13.6738 k = 0.1625 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.2370 -8.2370 -6.0056 -6.0056 -5.9752 -5.9752 -3.8562 -3.8562 -3.7942 -3.7942 -3.7831 -3.7831 -0.0280 -0.0280 3.6505 3.6505 4.4367 4.4367 4.8009 4.8009 7.7610 7.7610 10.3378 10.3378 11.4962 11.4962 13.7247 13.7247 k = 0.1750 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.2333 -8.2333 -6.0051 -6.0051 -5.9731 -5.9731 -3.8547 -3.8547 -3.7916 -3.7916 -3.7831 -3.7831 0.0081 0.0081 3.5720 3.5720 4.4218 4.4218 4.7363 4.7363 7.8568 7.8568 10.3202 10.3202 11.5190 11.5190 13.7740 13.7740 k = 0.1875 0.5000-0.0000 ( 2538 PWs) bands (ev): -8.2294 -8.2294 -6.0047 -6.0047 -5.9709 -5.9709 -3.8531 -3.8531 -3.7891 -3.7891 -3.7829 -3.7829 0.0468 0.0468 3.4927 3.4927 4.4004 4.4004 4.6751 4.6751 7.9535 7.9535 10.3024 10.3024 11.5465 11.5465 13.8203 13.8203 k = 0.2000 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.2254 -8.2254 -6.0043 -6.0043 -5.9686 -5.9686 -3.8516 -3.8516 -3.7872 -3.7872 -3.7818 -3.7818 0.0883 0.0883 3.4133 3.4133 4.3678 4.3678 4.6219 4.6219 8.0506 8.0506 10.2847 10.2847 11.5786 11.5786 13.8617 13.8617 k = 0.2125 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.2213 -8.2213 -6.0039 -6.0039 -5.9662 -5.9662 -3.8502 -3.8502 -3.7863 -3.7863 -3.7796 -3.7796 0.1323 0.1323 3.3343 3.3343 4.3195 4.3195 4.5816 4.5816 8.1477 8.1477 10.2676 10.2676 11.6149 11.6149 13.8966 13.8966 k = 0.2250 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.2171 -8.2171 -6.0036 -6.0036 -5.9637 -5.9637 -3.8488 -3.8488 -3.7860 -3.7860 -3.7765 -3.7765 0.1791 0.1791 3.2562 3.2562 4.2549 4.2549 4.5548 4.5548 8.2445 8.2445 10.2514 10.2514 11.6553 11.6553 13.9232 13.9232 k = 0.2375 0.5000-0.0000 ( 2546 PWs) bands (ev): -8.2129 -8.2129 -6.0032 -6.0032 -5.9611 -5.9611 -3.8475 -3.8475 -3.7860 -3.7860 -3.7731 -3.7731 0.2284 0.2284 3.1795 3.1795 4.1774 4.1774 4.5383 4.5383 8.3405 8.3405 10.2365 10.2365 11.6995 11.6995 13.9398 13.9398 k = 0.2500 0.5000-0.0000 ( 2546 PWs) bands (ev): -8.2086 -8.2086 -6.0029 -6.0029 -5.9585 -5.9585 -3.8462 -3.8462 -3.7861 -3.7861 -3.7695 -3.7695 0.2803 0.2803 3.1044 3.1044 4.0910 4.0910 4.5283 4.5283 8.4354 8.4354 10.2232 10.2232 11.7470 11.7470 13.9454 13.9454 k = 0.2625 0.5000-0.0000 ( 2546 PWs) bands (ev): -8.2044 -8.2044 -6.0027 -6.0027 -5.9558 -5.9558 -3.8450 -3.8450 -3.7861 -3.7861 -3.7657 -3.7657 0.3349 0.3349 3.0314 3.0314 3.9986 3.9986 4.5223 4.5223 8.5289 8.5289 10.2119 10.2119 11.7976 11.7976 13.9391 13.9391 k = 0.2750 0.5000-0.0000 ( 2546 PWs) bands (ev): -8.2001 -8.2001 -6.0024 -6.0024 -5.9531 -5.9531 -3.8439 -3.8439 -3.7862 -3.7862 -3.7619 -3.7619 0.3919 0.3919 2.9606 2.9606 3.9018 3.9018 4.5188 4.5188 8.6206 8.6206 10.2027 10.2027 11.8510 11.8510 13.9208 13.9208 k = 0.2875 0.5000-0.0000 ( 2550 PWs) bands (ev): -8.1959 -8.1959 -6.0022 -6.0022 -5.9504 -5.9504 -3.8429 -3.8429 -3.7863 -3.7863 -3.7580 -3.7580 0.4514 0.4514 2.8924 2.8924 3.8019 3.8019 4.5168 4.5168 8.7100 8.7100 10.1960 10.1960 11.9068 11.9068 13.8906 13.8906 k = 0.3000 0.5000-0.0000 ( 2552 PWs) bands (ev): -8.1918 -8.1918 -6.0020 -6.0020 -5.9478 -5.9478 -3.8420 -3.8420 -3.7863 -3.7863 -3.7542 -3.7542 0.5134 0.5134 2.8270 2.8270 3.6997 3.6997 4.5160 4.5160 8.7967 8.7967 10.1920 10.1920 11.9647 11.9647 13.8497 13.8497 k = 0.3125 0.5000-0.0000 ( 2552 PWs) bands (ev): -8.1878 -8.1878 -6.0018 -6.0018 -5.9452 -5.9452 -3.8411 -3.8411 -3.7864 -3.7864 -3.7504 -3.7504 0.5777 0.5777 2.7646 2.7646 3.5957 3.5957 4.5158 4.5158 8.8802 8.8802 10.1910 10.1910 12.0242 12.0242 13.7992 13.7992 k = 0.3250 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.1839 -8.1839 -6.0016 -6.0016 -5.9427 -5.9427 -3.8402 -3.8402 -3.7864 -3.7864 -3.7467 -3.7467 0.6443 0.6443 2.7053 2.7053 3.4905 3.4905 4.5162 4.5162 8.9600 8.9600 10.1930 10.1930 12.0849 12.0849 13.7407 13.7407 k = 0.3375 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.1801 -8.1801 -6.0014 -6.0014 -5.9402 -5.9402 -3.8395 -3.8395 -3.7863 -3.7863 -3.7431 -3.7431 0.7130 0.7130 2.6494 2.6494 3.3846 3.3846 4.5169 4.5169 9.0356 9.0356 10.1985 10.1985 12.1464 12.1464 13.6758 13.6758 k = 0.3500 0.5000-0.0000 ( 2546 PWs) bands (ev): -8.1765 -8.1765 -6.0012 -6.0012 -5.9379 -5.9379 -3.8388 -3.8388 -3.7863 -3.7863 -3.7397 -3.7397 0.7838 0.7838 2.5970 2.5970 3.2784 3.2784 4.5179 4.5179 9.1064 9.1064 10.2074 10.2074 12.2082 12.2082 13.6063 13.6063 k = 0.3625 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.1732 -8.1732 -6.0011 -6.0011 -5.9356 -5.9356 -3.8382 -3.8382 -3.7862 -3.7862 -3.7364 -3.7364 0.8565 0.8565 2.5482 2.5482 3.1724 3.1724 4.5190 4.5190 9.1717 9.1717 10.2198 10.2198 12.2698 12.2698 13.5338 13.5338 k = 0.3750 0.5000-0.0000 ( 2542 PWs) bands (ev): -8.1700 -8.1700 -6.0010 -6.0010 -5.9336 -5.9336 -3.8376 -3.8376 -3.7862 -3.7862 -3.7333 -3.7333 0.9308 0.9308 2.5032 2.5032 3.0670 3.0670 4.5201 4.5201 9.2312 9.2312 10.2356 10.2356 12.3305 12.3305 13.4600 13.4600 k = 0.3875 0.5000-0.0000 ( 2538 PWs) bands (ev): -8.1671 -8.1671 -6.0008 -6.0008 -5.9316 -5.9316 -3.8371 -3.8371 -3.7861 -3.7861 -3.7304 -3.7304 1.0064 1.0064 2.4620 2.4620 2.9628 2.9628 4.5213 4.5213 9.2845 9.2845 10.2545 10.2545 12.3898 12.3898 13.3863 13.3863 k = 0.4000 0.5000-0.0000 ( 2534 PWs) bands (ev): -8.1644 -8.1644 -6.0007 -6.0007 -5.9298 -5.9298 -3.8367 -3.8367 -3.7860 -3.7860 -3.7277 -3.7277 1.0830 1.0830 2.4247 2.4247 2.8603 2.8603 4.5224 4.5224 9.3314 9.3314 10.2760 10.2760 12.4469 12.4469 13.3144 13.3144 k = 0.4125 0.5000-0.0000 ( 2534 PWs) bands (ev): -8.1620 -8.1620 -6.0007 -6.0007 -5.9282 -5.9282 -3.8363 -3.8363 -3.7859 -3.7859 -3.7253 -3.7253 1.1599 1.1599 2.3913 2.3913 2.7604 2.7604 4.5235 4.5235 9.3718 9.3718 10.2992 10.2992 12.5011 12.5011 13.2456 13.2456 k = 0.4250 0.5000-0.0000 ( 2532 PWs) bands (ev): -8.1599 -8.1599 -6.0006 -6.0006 -5.9268 -5.9268 -3.8360 -3.8360 -3.7859 -3.7859 -3.7232 -3.7232 1.2364 1.2364 2.3618 2.3618 2.6643 2.6643 4.5245 4.5245 9.4058 9.4058 10.3232 10.3232 12.5517 12.5517 13.1812 13.1812 k = 0.4375 0.5000-0.0000 ( 2530 PWs) bands (ev): -8.1581 -8.1581 -6.0005 -6.0005 -5.9255 -5.9255 -3.8357 -3.8357 -3.7858 -3.7858 -3.7214 -3.7214 1.3111 1.3111 2.3359 2.3359 2.5734 2.5734 4.5254 4.5254 9.4337 9.4337 10.3467 10.3467 12.5979 12.5979 13.1225 13.1225 k = 0.4500 0.5000-0.0000 ( 2520 PWs) bands (ev): -8.1566 -8.1566 -6.0004 -6.0004 -5.9245 -5.9245 -3.8355 -3.8355 -3.7857 -3.7857 -3.7199 -3.7199 1.3823 1.3823 2.3132 2.3132 2.4904 2.4904 4.5262 4.5262 9.4558 9.4558 10.3684 10.3684 12.6388 12.6388 13.0709 13.0709 k = 0.4625 0.5000-0.0000 ( 2524 PWs) bands (ev): -8.1554 -8.1554 -6.0004 -6.0004 -5.9237 -5.9237 -3.8354 -3.8354 -3.7856 -3.7856 -3.7187 -3.7187 1.4469 1.4469 2.2924 2.2924 2.4195 2.4195 4.5267 4.5267 9.4726 9.4726 10.3869 10.3869 12.6734 12.6734 13.0274 13.0274 k = 0.4750 0.5000-0.0000 ( 2528 PWs) bands (ev): -8.1546 -8.1546 -6.0004 -6.0004 -5.9232 -5.9232 -3.8353 -3.8353 -3.7856 -3.7856 -3.7179 -3.7179 1.5004 1.5004 2.2719 2.2719 2.3671 2.3671 4.5272 4.5272 9.4842 9.4842 10.4011 10.4011 12.7006 12.7006 12.9938 12.9938 k = 0.4875 0.5000-0.0000 ( 2536 PWs) bands (ev): -8.1541 -8.1541 -6.0004 -6.0004 -5.9228 -5.9228 -3.8352 -3.8352 -3.7856 -3.7856 -3.7174 -3.7174 1.5368 1.5368 2.2531 2.2531 2.3379 2.3379 4.5274 4.5274 9.4911 9.4911 10.4101 10.4101 12.7184 12.7184 12.9720 12.9720 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.1539 -8.1539 -6.0004 -6.0004 -5.9228 -5.9228 -3.8352 -3.8352 -3.7856 -3.7856 -3.7172 -3.7172 1.5499 1.5499 2.2448 2.2448 2.3292 2.3292 4.5275 4.5275 9.4934 9.4934 10.4131 10.4131 12.7247 12.7247 12.9644 12.9644 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.1539 -8.1539 -6.0004 -6.0004 -5.9228 -5.9228 -3.8352 -3.8352 -3.7856 -3.7856 -3.7172 -3.7172 1.5499 1.5499 2.2448 2.2448 2.3292 2.3292 4.5275 4.5275 9.4934 9.4934 10.4131 10.4131 12.7247 12.7247 12.9644 12.9644 k = 0.4911 0.4911-0.0000 ( 2536 PWs) bands (ev): -8.1541 -8.1541 -6.0004 -6.0004 -5.9228 -5.9228 -3.8352 -3.8352 -3.7856 -3.7856 -3.7174 -3.7174 1.5366 1.5366 2.2530 2.2530 2.3383 2.3383 4.5274 4.5274 9.4911 9.4911 10.4100 10.4100 12.7183 12.7183 12.9722 12.9722 k = 0.4821 0.4821-0.0000 ( 2528 PWs) bands (ev): -8.1546 -8.1546 -6.0004 -6.0004 -5.9232 -5.9232 -3.8353 -3.8353 -3.7856 -3.7856 -3.7179 -3.7179 1.4998 1.4998 2.2697 2.2697 2.3702 2.3702 4.5272 4.5272 9.4840 9.4840 10.4010 10.4010 12.7002 12.7002 12.9943 12.9943 k = 0.4732 0.4732-0.0000 ( 2524 PWs) bands (ev): -8.1555 -8.1555 -6.0004 -6.0004 -5.9237 -5.9237 -3.8354 -3.8354 -3.7857 -3.7857 -3.7188 -3.7188 1.4463 1.4463 2.2843 2.2843 2.4288 2.4288 4.5267 4.5267 9.4721 9.4721 10.3867 10.3867 12.6730 12.6730 13.0283 13.0283 k = 0.4643 0.4643-0.0000 ( 2520 PWs) bands (ev): -8.1567 -8.1567 -6.0004 -6.0004 -5.9245 -5.9245 -3.8355 -3.8355 -3.7857 -3.7857 -3.7199 -3.7199 1.3828 1.3828 2.2966 2.2966 2.5077 2.5077 4.5260 4.5260 9.4549 9.4549 10.3685 10.3685 12.6386 12.6386 13.0718 13.0718 k = 0.4554 0.4554-0.0000 ( 2526 PWs) bands (ev): -8.1583 -8.1583 -6.0005 -6.0005 -5.9256 -5.9256 -3.8357 -3.8357 -3.7858 -3.7858 -3.7215 -3.7215 1.3138 1.3138 2.3087 2.3087 2.5998 2.5998 4.5252 4.5252 9.4322 9.4322 10.3477 10.3477 12.5986 12.5986 13.1233 13.1233 k = 0.4464 0.4464-0.0000 ( 2528 PWs) bands (ev): -8.1602 -8.1602 -6.0006 -6.0006 -5.9268 -5.9268 -3.8360 -3.8360 -3.7858 -3.7858 -3.7234 -3.7234 1.2424 1.2424 2.3219 2.3219 2.7007 2.7007 4.5241 4.5241 9.4036 9.4036 10.3260 10.3260 12.5542 12.5542 13.1814 13.1814 k = 0.4375 0.4375-0.0000 ( 2538 PWs) bands (ev): -8.1625 -8.1625 -6.0007 -6.0007 -5.9283 -5.9283 -3.8363 -3.8363 -3.7859 -3.7859 -3.7256 -3.7256 1.1706 1.1706 2.3366 2.3366 2.8079 2.8079 4.5227 4.5227 9.3689 9.3689 10.3047 10.3047 12.5064 12.5064 13.2448 13.2448 k = 0.4286 0.4286-0.0000 ( 2538 PWs) bands (ev): -8.1652 -8.1652 -6.0007 -6.0007 -5.9299 -5.9299 -3.8367 -3.8367 -3.7860 -3.7860 -3.7280 -3.7280 1.0995 1.0995 2.3531 2.3531 2.9195 2.9195 4.5211 4.5211 9.3282 9.3282 10.2852 10.2852 12.4564 12.4564 13.3122 13.3122 k = 0.4196 0.4196-0.0000 ( 2542 PWs) bands (ev): -8.1682 -8.1682 -6.0008 -6.0008 -5.9318 -5.9318 -3.8370 -3.8370 -3.7861 -3.7861 -3.7307 -3.7307 1.0301 1.0301 2.3715 2.3715 3.0345 3.0345 4.5192 4.5192 9.2817 9.2817 10.2684 10.2684 12.4050 12.4050 13.3824 13.3824 k = 0.4107 0.4107-0.0000 ( 2542 PWs) bands (ev): -8.1716 -8.1716 -6.0009 -6.0009 -5.9337 -5.9337 -3.8375 -3.8375 -3.7861 -3.7861 -3.7337 -3.7337 0.9628 0.9628 2.3918 2.3918 3.1520 3.1520 4.5170 4.5170 9.2298 9.2298 10.2551 10.2551 12.3530 12.3530 13.4544 13.4544 k = 0.4018 0.4018-0.0000 ( 2536 PWs) bands (ev): -8.1754 -8.1754 -6.0010 -6.0010 -5.9358 -5.9358 -3.8379 -3.8379 -3.7862 -3.7862 -3.7369 -3.7369 0.8981 0.8981 2.4139 2.4139 3.2711 3.2711 4.5146 4.5146 9.1734 9.1734 10.2456 10.2456 12.3014 12.3014 13.5272 13.5272 k = 0.3929 0.3929-0.0000 ( 2544 PWs) bands (ev): -8.1796 -8.1796 -6.0012 -6.0012 -5.9381 -5.9381 -3.8384 -3.8384 -3.7862 -3.7862 -3.7403 -3.7403 0.8361 0.8361 2.4378 2.4378 3.3911 3.3911 4.5119 4.5119 9.1133 9.1133 10.2399 10.2399 12.2508 12.2508 13.5996 13.5996 k = 0.3839 0.3839-0.0000 ( 2552 PWs) bands (ev): -8.1842 -8.1842 -6.0014 -6.0014 -5.9405 -5.9405 -3.8390 -3.8390 -3.7862 -3.7862 -3.7440 -3.7440 0.7772 0.7772 2.4635 2.4635 3.5113 3.5113 4.5090 4.5090 9.0507 9.0507 10.2380 10.2380 12.2019 12.2019 13.6708 13.6708 k = 0.3750 0.3750-0.0000 ( 2556 PWs) bands (ev): -8.1892 -8.1892 -6.0015 -6.0015 -5.9430 -5.9430 -3.8396 -3.8396 -3.7861 -3.7861 -3.7478 -3.7478 0.7215 0.7215 2.4910 2.4910 3.6309 3.6309 4.5061 4.5061 8.9867 8.9867 10.2397 10.2397 12.1551 12.1551 13.7400 13.7400 k = 0.3661 0.3661-0.0000 ( 2552 PWs) bands (ev): -8.1946 -8.1946 -6.0016 -6.0016 -5.9456 -5.9456 -3.8402 -3.8402 -3.7860 -3.7860 -3.7516 -3.7516 0.6690 0.6690 2.5202 2.5202 3.7489 3.7489 4.5033 4.5033 8.9224 8.9224 10.2448 10.2448 12.1110 12.1110 13.8062 13.8062 k = 0.3571 0.3571-0.0000 ( 2552 PWs) bands (ev): -8.2004 -8.2004 -6.0018 -6.0018 -5.9482 -5.9482 -3.8408 -3.8408 -3.7859 -3.7859 -3.7557 -3.7557 0.6198 0.6198 2.5509 2.5509 3.8642 3.8642 4.5012 4.5012 8.8591 8.8591 10.2530 10.2530 12.0700 12.0700 13.8685 13.8685 k = 0.3482 0.3482-0.0000 ( 2558 PWs) bands (ev): -8.2066 -8.2066 -6.0020 -6.0020 -5.9509 -5.9509 -3.8415 -3.8415 -3.7858 -3.7858 -3.7598 -3.7598 0.5741 0.5741 2.5832 2.5832 3.9751 3.9751 4.5005 4.5005 8.7980 8.7980 10.2640 10.2640 12.0324 12.0324 13.9260 13.9260 k = 0.3393 0.3393-0.0000 ( 2558 PWs) bands (ev): -8.2131 -8.2131 -6.0021 -6.0021 -5.9537 -5.9537 -3.8421 -3.8421 -3.7855 -3.7855 -3.7639 -3.7639 0.5317 0.5317 2.6170 2.6170 4.0794 4.0794 4.5026 4.5026 8.7402 8.7402 10.2779 10.2779 11.9985 11.9985 13.9776 13.9776 k = 0.3304 0.3304-0.0000 ( 2562 PWs) bands (ev): -8.2201 -8.2201 -6.0023 -6.0023 -5.9564 -5.9564 -3.8428 -3.8428 -3.7853 -3.7853 -3.7681 -3.7681 0.4929 0.4929 2.6521 2.6521 4.1731 4.1731 4.5107 4.5107 8.6870 8.6870 10.2942 10.2942 11.9685 11.9685 14.0219 14.0219 k = 0.3214 0.3214-0.0000 ( 2562 PWs) bands (ev): -8.2275 -8.2275 -6.0025 -6.0025 -5.9592 -5.9592 -3.8435 -3.8435 -3.7851 -3.7851 -3.7722 -3.7722 0.4574 0.4574 2.6886 2.6886 4.2499 4.2499 4.5299 4.5299 8.6396 8.6396 10.3130 10.3130 11.9426 11.9426 14.0578 14.0578 k = 0.3125 0.3125-0.0000 ( 2554 PWs) bands (ev): -8.2352 -8.2352 -6.0026 -6.0026 -5.9619 -5.9619 -3.8442 -3.8442 -3.7851 -3.7851 -3.7760 -3.7760 0.4255 0.4255 2.7262 2.7262 4.3027 4.3027 4.5664 4.5664 8.5993 8.5993 10.3341 10.3341 11.9208 11.9208 14.0838 14.0838 k = 0.3036 0.3036-0.0000 ( 2550 PWs) bands (ev): -8.2432 -8.2432 -6.0028 -6.0028 -5.9645 -5.9645 -3.8449 -3.8449 -3.7859 -3.7859 -3.7789 -3.7789 0.3969 0.3969 2.7649 2.7649 4.3306 4.3306 4.6200 4.6200 8.5673 8.5673 10.3575 10.3575 11.9032 11.9032 14.0984 14.0984 k = 0.2946 0.2946-0.0000 ( 2558 PWs) bands (ev): -8.2516 -8.2516 -6.0030 -6.0030 -5.9672 -5.9672 -3.8457 -3.8457 -3.7882 -3.7882 -3.7803 -3.7803 0.3717 0.3717 2.8045 2.8045 4.3409 4.3409 4.6823 4.6823 8.5447 8.5447 10.3831 10.3831 11.8900 11.8900 14.1005 14.1005 k = 0.2857 0.2857-0.0000 ( 2558 PWs) bands (ev): -8.2604 -8.2604 -6.0031 -6.0031 -5.9699 -5.9699 -3.8464 -3.8464 -3.7917 -3.7917 -3.7803 -3.7803 0.3499 0.3499 2.8451 2.8451 4.3411 4.3411 4.7449 4.7449 8.5327 8.5327 10.4110 10.4110 11.8810 11.8810 14.0894 14.0894 k = 0.2768 0.2768-0.0000 ( 2554 PWs) bands (ev): -8.2694 -8.2694 -6.0033 -6.0033 -5.9724 -5.9724 -3.8472 -3.8472 -3.7955 -3.7955 -3.7797 -3.7797 0.3314 0.3314 2.8863 2.8863 4.3355 4.3355 4.8023 4.8023 8.5324 8.5324 10.4411 10.4411 11.8762 11.8762 14.0652 14.0652 k = 0.2679 0.2679-0.0000 ( 2544 PWs) bands (ev): -8.2786 -8.2786 -6.0034 -6.0034 -5.9748 -5.9748 -3.8479 -3.8479 -3.7994 -3.7994 -3.7789 -3.7789 0.3162 0.3162 2.9282 2.9282 4.3264 4.3264 4.8517 4.8517 8.5443 8.5443 10.4736 10.4736 11.8756 11.8756 14.0284 14.0284 k = 0.2589 0.2589-0.0000 ( 2544 PWs) bands (ev): -8.2882 -8.2882 -6.0036 -6.0036 -5.9772 -5.9772 -3.8486 -3.8486 -3.8034 -3.8034 -3.7779 -3.7779 0.3041 0.3041 2.9705 2.9705 4.3149 4.3149 4.8914 4.8914 8.5692 8.5692 10.5085 10.5085 11.8791 11.8791 13.9805 13.9805 k = 0.2500 0.2500-0.0000 ( 2556 PWs) bands (ev): -8.2979 -8.2979 -6.0038 -6.0038 -5.9795 -5.9795 -3.8494 -3.8494 -3.8073 -3.8073 -3.7769 -3.7769 0.2951 0.2951 3.0131 3.0131 4.3019 4.3019 4.9205 4.9205 8.6070 8.6070 10.5459 10.5459 11.8865 11.8865 13.9231 13.9231 k = 0.2411 0.2411-0.0000 ( 2536 PWs) bands (ev): -8.3078 -8.3078 -6.0039 -6.0039 -5.9817 -5.9817 -3.8500 -3.8500 -3.8110 -3.8110 -3.7756 -3.7756 0.2892 0.2892 3.0559 3.0559 4.2876 4.2876 4.9387 4.9387 8.6578 8.6578 10.5859 10.5859 11.8976 11.8976 13.8583 13.8583 k = 0.2321 0.2321-0.0000 ( 2536 PWs) bands (ev): -8.3178 -8.3178 -6.0041 -6.0041 -5.9838 -5.9838 -3.8508 -3.8508 -3.8147 -3.8147 -3.7743 -3.7743 0.2862 0.2862 3.0986 3.0986 4.2724 4.2724 4.9462 4.9462 8.7210 8.7210 10.6287 10.6287 11.9123 11.9123 13.7878 13.7878 k = 0.2232 0.2232-0.0000 ( 2540 PWs) bands (ev): -8.3280 -8.3280 -6.0043 -6.0043 -5.9858 -5.9858 -3.8515 -3.8515 -3.8182 -3.8182 -3.7729 -3.7729 0.2860 0.2860 3.1412 3.1412 4.2566 4.2566 4.9433 4.9433 8.7958 8.7958 10.6744 10.6744 11.9305 11.9305 13.7134 13.7134 k = 0.2143 0.2143-0.0000 ( 2542 PWs) bands (ev): -8.3382 -8.3382 -6.0045 -6.0045 -5.9877 -5.9877 -3.8522 -3.8522 -3.8217 -3.8217 -3.7714 -3.7714 0.2885 0.2885 3.1833 3.1833 4.2404 4.2404 4.9310 4.9310 8.8811 8.8811 10.7232 10.7232 11.9518 11.9518 13.6366 13.6366 k = 0.2054 0.2054-0.0000 ( 2550 PWs) bands (ev): -8.3484 -8.3484 -6.0047 -6.0047 -5.9895 -5.9895 -3.8529 -3.8529 -3.8250 -3.8250 -3.7699 -3.7699 0.2936 0.2936 3.2249 3.2249 4.2239 4.2239 4.9101 4.9101 8.9758 8.9758 10.7753 10.7753 11.9761 11.9761 13.5586 13.5586 k = 0.1964 0.1964-0.0000 ( 2550 PWs) bands (ev): -8.3586 -8.3586 -6.0048 -6.0048 -5.9912 -5.9912 -3.8535 -3.8535 -3.8281 -3.8281 -3.7683 -3.7683 0.3012 0.3012 3.2656 3.2656 4.2073 4.2073 4.8817 4.8817 9.0784 9.0784 10.8308 10.8308 12.0031 12.0031 13.4805 13.4805 k = 0.1875 0.1875-0.0000 ( 2550 PWs) bands (ev): -8.3687 -8.3687 -6.0050 -6.0050 -5.9928 -5.9928 -3.8542 -3.8542 -3.8312 -3.8312 -3.7667 -3.7667 0.3111 0.3111 3.3053 3.3053 4.1909 4.1909 4.8469 4.8469 9.1875 9.1875 10.8902 10.8902 12.0325 12.0325 13.4034 13.4034 k = 0.1786 0.1786-0.0000 ( 2558 PWs) bands (ev): -8.3788 -8.3788 -6.0052 -6.0052 -5.9943 -5.9943 -3.8548 -3.8548 -3.8341 -3.8341 -3.7650 -3.7650 0.3232 0.3232 3.3435 3.3435 4.1748 4.1748 4.8067 4.8067 9.3015 9.3015 10.9535 10.9535 12.0641 12.0641 13.3278 13.3278 k = 0.1696 0.1696-0.0000 ( 2544 PWs) bands (ev): -8.3887 -8.3887 -6.0053 -6.0053 -5.9957 -5.9957 -3.8554 -3.8554 -3.8367 -3.8367 -3.7633 -3.7633 0.3372 0.3372 3.3802 3.3802 4.1593 4.1593 4.7624 4.7624 9.4191 9.4191 11.0210 11.0210 12.0975 12.0975 13.2545 13.2545 k = 0.1607 0.1607-0.0000 ( 2544 PWs) bands (ev): -8.3983 -8.3983 -6.0054 -6.0054 -5.9970 -5.9970 -3.8559 -3.8559 -3.8393 -3.8393 -3.7616 -3.7616 0.3530 0.3530 3.4149 3.4149 4.1446 4.1446 4.7148 4.7148 9.5386 9.5386 11.0928 11.0928 12.1323 12.1323 13.1841 13.1841 k = 0.1518 0.1518-0.0000 ( 2544 PWs) bands (ev): -8.4078 -8.4078 -6.0055 -6.0055 -5.9981 -5.9981 -3.8565 -3.8565 -3.8417 -3.8417 -3.7598 -3.7598 0.3704 0.3704 3.4472 3.4472 4.1309 4.1309 4.6649 4.6649 9.6587 9.6587 11.1692 11.1692 12.1682 12.1682 13.1172 13.1172 k = 0.1429 0.1429-0.0000 ( 2552 PWs) bands (ev): -8.4170 -8.4170 -6.0057 -6.0057 -5.9993 -5.9993 -3.8570 -3.8570 -3.8440 -3.8440 -3.7582 -3.7582 0.3891 0.3891 3.4769 3.4769 4.1186 4.1186 4.6138 4.6138 9.7780 9.7780 11.2502 11.2502 12.2046 12.2046 13.0542 13.0542 k = 0.1339 0.1339-0.0000 ( 2542 PWs) bands (ev): -8.4258 -8.4258 -6.0058 -6.0058 -6.0002 -6.0002 -3.8575 -3.8575 -3.8461 -3.8461 -3.7565 -3.7565 0.4090 0.4090 3.5036 3.5036 4.1078 4.1078 4.5622 4.5622 9.8953 9.8953 11.3355 11.3355 12.2409 12.2409 12.9961 12.9961 k = 0.1250 0.1250-0.0000 ( 2542 PWs) bands (ev): -8.4343 -8.4343 -6.0059 -6.0059 -6.0012 -6.0012 -3.8579 -3.8579 -3.8481 -3.8481 -3.7548 -3.7548 0.4297 0.4297 3.5268 3.5268 4.0987 4.0987 4.5110 4.5110 10.0095 10.0095 11.4247 11.4247 12.2764 12.2764 12.9434 12.9434 k = 0.1161 0.1161-0.0000 ( 2542 PWs) bands (ev): -8.4424 -8.4424 -6.0060 -6.0060 -6.0020 -6.0020 -3.8583 -3.8583 -3.8499 -3.8499 -3.7532 -3.7532 0.4510 0.4510 3.5464 3.5464 4.0917 4.0917 4.4609 4.4609 10.1196 10.1196 11.5172 11.5172 12.3098 12.3098 12.8976 12.8976 k = 0.1071 0.1071-0.0000 ( 2534 PWs) bands (ev): -8.4500 -8.4500 -6.0061 -6.0061 -6.0027 -6.0027 -3.8587 -3.8587 -3.8516 -3.8516 -3.7517 -3.7517 0.4726 0.4726 3.5620 3.5620 4.0869 4.0869 4.4126 4.4126 10.2250 10.2250 11.6119 11.6119 12.3398 12.3398 12.8601 12.8601 k = 0.0982 0.0982-0.0000 ( 2532 PWs) bands (ev): -8.4572 -8.4572 -6.0062 -6.0062 -6.0034 -6.0034 -3.8591 -3.8591 -3.8531 -3.8531 -3.7502 -3.7502 0.4942 0.4942 3.5736 3.5736 4.0842 4.0842 4.3667 4.3667 10.3251 10.3251 11.7071 11.7071 12.3643 12.3643 12.8332 12.8332 k = 0.0893 0.0893-0.0000 ( 2536 PWs) bands (ev): -8.4639 -8.4639 -6.0063 -6.0063 -6.0040 -6.0040 -3.8594 -3.8594 -3.8545 -3.8545 -3.7489 -3.7489 0.5154 0.5154 3.5812 3.5812 4.0837 4.0837 4.3237 4.3237 10.4193 10.4193 11.8011 11.8011 12.3811 12.3811 12.8193 12.8193 k = 0.0804 0.0804-0.0000 ( 2532 PWs) bands (ev): -8.4700 -8.4700 -6.0064 -6.0064 -6.0046 -6.0046 -3.8597 -3.8597 -3.8557 -3.8557 -3.7476 -3.7476 0.5360 0.5360 3.5852 3.5852 4.0850 4.0850 4.2843 4.2843 10.5074 10.5074 11.8915 11.8915 12.3885 12.3885 12.8203 12.8203 k = 0.0714 0.0714-0.0000 ( 2536 PWs) bands (ev): -8.4755 -8.4755 -6.0065 -6.0065 -6.0051 -6.0051 -3.8600 -3.8600 -3.8568 -3.8568 -3.7465 -3.7465 0.5557 0.5557 3.5860 3.5860 4.0879 4.0879 4.2486 4.2486 10.5889 10.5889 11.9758 11.9758 12.3863 12.3863 12.8365 12.8365 k = 0.0625 0.0625-0.0000 ( 2536 PWs) bands (ev): -8.4805 -8.4805 -6.0066 -6.0066 -6.0055 -6.0055 -3.8602 -3.8602 -3.8578 -3.8578 -3.7454 -3.7454 0.5740 0.5740 3.5841 3.5841 4.0918 4.0918 4.2169 4.2169 10.6637 10.6637 12.0518 12.0518 12.3763 12.3763 12.8658 12.8658 k = 0.0536 0.0536-0.0000 ( 2532 PWs) bands (ev): -8.4849 -8.4849 -6.0066 -6.0066 -6.0058 -6.0058 -3.8604 -3.8604 -3.8587 -3.8587 -3.7445 -3.7445 0.5906 0.5906 3.5805 3.5805 4.0963 4.0963 4.1895 4.1895 10.7310 10.7310 12.1176 12.1176 12.3612 12.3612 12.9048 12.9048 k = 0.0446 0.0446-0.0000 ( 2530 PWs) bands (ev): -8.4886 -8.4886 -6.0066 -6.0066 -6.0061 -6.0061 -3.8606 -3.8606 -3.8594 -3.8594 -3.7437 -3.7437 0.6053 0.6053 3.5757 3.5757 4.1010 4.1010 4.1664 4.1664 10.7904 10.7904 12.1721 12.1721 12.3435 12.3435 12.9492 12.9492 k = 0.0357 0.0357-0.0000 ( 2530 PWs) bands (ev): -8.4916 -8.4916 -6.0067 -6.0067 -6.0064 -6.0064 -3.8607 -3.8607 -3.8600 -3.8600 -3.7430 -3.7430 0.6178 0.6178 3.5706 3.5706 4.1055 4.1055 4.1477 4.1477 10.8409 10.8409 12.2151 12.2151 12.3257 12.3257 12.9944 12.9944 k = 0.0268 0.0268-0.0000 ( 2522 PWs) bands (ev): -8.4940 -8.4940 -6.0067 -6.0067 -6.0065 -6.0065 -3.8608 -3.8608 -3.8604 -3.8604 -3.7425 -3.7425 0.6278 0.6278 3.5659 3.5659 4.1093 4.1093 4.1332 4.1332 10.8818 10.8818 12.2471 12.2471 12.3095 12.3095 13.0357 13.0357 k = 0.0179 0.0179-0.0000 ( 2518 PWs) bands (ev): -8.4958 -8.4958 -6.0067 -6.0067 -6.0066 -6.0066 -3.8609 -3.8609 -3.8607 -3.8607 -3.7421 -3.7421 0.6351 0.6351 3.5620 3.5620 4.1122 4.1122 4.1229 4.1229 10.9118 10.9118 12.2689 12.2689 12.2967 12.2967 13.0689 13.0689 k = 0.0089 0.0089-0.0000 ( 2517 PWs) bands (ev): -8.4968 -8.4968 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7419 -3.7419 0.6395 0.6395 3.5595 3.5595 4.1140 4.1140 4.1167 4.1167 10.9303 10.9303 12.2815 12.2815 12.2885 12.2885 13.0903 13.0904 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4971 -8.4971 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7418 -3.7418 0.6410 0.6410 3.5587 3.5587 4.1147 4.1147 4.1147 4.1147 10.9366 10.9366 12.2857 12.2857 12.2857 12.2857 13.0978 13.0978 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -8.4971 -8.4971 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7418 -3.7418 0.6410 0.6410 3.5587 3.5587 4.1147 4.1147 4.1147 4.1147 10.9366 10.9366 12.2857 12.2857 12.2857 13.0978 13.0978 13.0978 k = 0.0072 0.0072 0.0072 ( 2517 PWs) bands (ev): -8.4968 -8.4968 -6.0067 -6.0067 -6.0067 -6.0067 -3.8609 -3.8609 -3.8609 -3.8609 -3.7419 -3.7419 0.6395 0.6395 3.5595 3.5595 4.1138 4.1138 4.1169 4.1169 10.9304 10.9304 12.2812 12.2812 12.2888 12.2888 13.0896 13.0896 k = 0.0145 0.0145 0.0145 ( 2517 PWs) bands (ev): -8.4958 -8.4958 -6.0067 -6.0067 -6.0067 -6.0067 -3.8608 -3.8608 -3.8607 -3.8607 -3.7421 -3.7421 0.6351 0.6351 3.5619 3.5619 4.1114 4.1114 4.1237 4.1237 10.9122 10.9122 12.2682 12.2682 12.2974 12.2974 13.0663 13.0663 k = 0.0217 0.0217 0.0217 ( 2523 PWs) bands (ev): -8.4941 -8.4941 -6.0066 -6.0066 -6.0066 -6.0066 -3.8607 -3.8607 -3.8605 -3.8605 -3.7425 -3.7425 0.6280 0.6280 3.5656 3.5656 4.1073 4.1073 4.1351 4.1351 10.8827 10.8827 12.2476 12.2476 12.3085 12.3085 13.0319 13.0319 k = 0.0290 0.0290 0.0290 ( 2529 PWs) bands (ev): -8.4917 -8.4917 -6.0065 -6.0065 -6.0065 -6.0065 -3.8606 -3.8606 -3.8601 -3.8601 -3.7430 -3.7430 0.6182 0.6182 3.5700 3.5700 4.1016 4.1016 4.1515 4.1515 10.8431 10.8431 12.2207 12.2207 12.3167 12.3167 12.9933 12.9933 k = 0.0362 0.0362 0.0362 ( 2529 PWs) bands (ev): -8.4887 -8.4887 -6.0064 -6.0064 -6.0063 -6.0063 -3.8603 -3.8603 -3.8597 -3.8597 -3.7436 -3.7436 0.6061 0.6061 3.5745 3.5745 4.0943 4.0943 4.1732 4.1732 10.7944 10.7944 12.1887 12.1887 12.3148 12.3148 12.9597 12.9597 k = 0.0435 0.0435 0.0435 ( 2529 PWs) bands (ev): -8.4850 -8.4850 -6.0063 -6.0063 -6.0061 -6.0061 -3.8600 -3.8600 -3.8591 -3.8591 -3.7444 -3.7444 0.5919 0.5919 3.5784 3.5784 4.0855 4.0855 4.2003 4.2003 10.7379 10.7379 12.1527 12.1527 12.2943 12.2943 12.9414 12.9414 k = 0.0507 0.0507 0.0507 ( 2532 PWs) bands (ev): -8.4807 -8.4807 -6.0061 -6.0061 -6.0059 -6.0059 -3.8596 -3.8596 -3.8584 -3.8584 -3.7454 -3.7454 0.5759 0.5759 3.5813 3.5813 4.0752 4.0752 4.2330 4.2330 10.6746 10.6746 12.1136 12.1136 12.2500 12.2500 12.9457 12.9457 k = 0.0580 0.0580 0.0580 ( 2535 PWs) bands (ev): -8.4758 -8.4758 -6.0059 -6.0059 -6.0056 -6.0056 -3.8592 -3.8592 -3.8576 -3.8576 -3.7464 -3.7464 0.5586 0.5586 3.5825 3.5825 4.0635 4.0635 4.2712 4.2712 10.6055 10.6055 12.0719 12.0719 12.1826 12.1826 12.9733 12.9733 k = 0.0652 0.0652 0.0652 ( 2538 PWs) bands (ev): -8.4703 -8.4703 -6.0058 -6.0058 -6.0052 -6.0052 -3.8587 -3.8587 -3.8568 -3.8568 -3.7476 -3.7476 0.5402 0.5402 3.5819 3.5819 4.0504 4.0504 4.3146 4.3146 10.5313 10.5313 12.0281 12.0281 12.0975 12.0975 13.0204 13.0204 k = 0.0725 0.0725 0.0725 ( 2538 PWs) bands (ev): -8.4642 -8.4642 -6.0055 -6.0055 -6.0048 -6.0048 -3.8580 -3.8580 -3.8558 -3.8558 -3.7488 -3.7488 0.5212 0.5212 3.5792 3.5792 4.0361 4.0361 4.3626 4.3626 10.4528 10.4528 11.9824 11.9824 12.0008 12.0008 13.0820 13.0821 k = 0.0797 0.0797 0.0797 ( 2538 PWs) bands (ev): -8.4575 -8.4575 -6.0053 -6.0053 -6.0043 -6.0043 -3.8573 -3.8573 -3.8547 -3.8547 -3.7502 -3.7502 0.5018 0.5018 3.5744 3.5744 4.0205 4.0205 4.4148 4.4148 10.3707 10.3707 11.8976 11.8976 11.9349 11.9349 13.1542 13.1542 k = 0.0870 0.0870 0.0870 ( 2544 PWs) bands (ev): -8.4504 -8.4504 -6.0050 -6.0050 -6.0038 -6.0038 -3.8566 -3.8566 -3.8535 -3.8535 -3.7517 -3.7517 0.4825 0.4825 3.5676 3.5676 4.0038 4.0038 4.4701 4.4701 10.2858 10.2858 11.7912 11.7912 11.8856 11.8856 13.2339 13.2339 k = 0.0942 0.0942 0.0942 ( 2544 PWs) bands (ev): -8.4428 -8.4428 -6.0047 -6.0047 -6.0032 -6.0032 -3.8556 -3.8556 -3.8523 -3.8523 -3.7532 -3.7532 0.4635 0.4635 3.5589 3.5589 3.9862 3.9862 4.5279 4.5279 10.1986 10.1986 11.6841 11.6841 11.8344 11.8344 13.3191 13.3191 k = 0.1014 0.1014 0.1014 ( 2544 PWs) bands (ev): -8.4347 -8.4347 -6.0044 -6.0044 -6.0024 -6.0024 -3.8546 -3.8546 -3.8509 -3.8509 -3.7548 -3.7548 0.4452 0.4452 3.5484 3.5484 3.9675 3.9675 4.5870 4.5870 10.1102 10.1102 11.5779 11.5779 11.7812 11.7812 13.4084 13.4084 k = 0.1087 0.1087 0.1087 ( 2544 PWs) bands (ev): -8.4262 -8.4262 -6.0040 -6.0040 -6.0016 -6.0016 -3.8535 -3.8535 -3.8495 -3.8495 -3.7565 -3.7565 0.4279 0.4279 3.5365 3.5365 3.9481 3.9481 4.6466 4.6466 10.0213 10.0213 11.4736 11.4736 11.7257 11.7257 13.5008 13.5008 k = 0.1159 0.1159 0.1159 ( 2545 PWs) bands (ev): -8.4173 -8.4173 -6.0037 -6.0037 -6.0008 -6.0008 -3.8523 -3.8523 -3.8479 -3.8479 -3.7582 -3.7582 0.4117 0.4117 3.5231 3.5231 3.9278 3.9278 4.7054 4.7054 9.9331 9.9331 11.3718 11.3718 11.6678 11.6678 13.5952 13.5952 k = 0.1232 0.1232 0.1232 ( 2545 PWs) bands (ev): -8.4080 -8.4080 -6.0033 -6.0033 -5.9998 -5.9998 -3.8509 -3.8509 -3.8463 -3.8463 -3.7600 -3.7600 0.3971 0.3971 3.5087 3.5087 3.9070 3.9070 4.7625 4.7625 9.8465 9.8465 11.2730 11.2730 11.6073 11.6073 13.6910 13.6910 k = 0.1304 0.1304 0.1304 ( 2542 PWs) bands (ev): -8.3984 -8.3984 -6.0030 -6.0030 -5.9987 -5.9987 -3.8494 -3.8494 -3.8447 -3.8447 -3.7618 -3.7618 0.3842 0.3842 3.4932 3.4932 3.8856 3.8856 4.8167 4.8167 9.7626 9.7626 11.1773 11.1773 11.5440 11.5440 13.7877 13.7877 k = 0.1377 0.1377 0.1377 ( 2548 PWs) bands (ev): -8.3885 -8.3885 -6.0026 -6.0026 -5.9976 -5.9976 -3.8478 -3.8478 -3.8429 -3.8429 -3.7636 -3.7636 0.3731 0.3731 3.4769 3.4769 3.8638 3.8638 4.8669 4.8669 9.6824 9.6824 11.0848 11.0848 11.4778 11.4778 13.8845 13.8845 k = 0.1449 0.1449 0.1449 ( 2542 PWs) bands (ev): -8.3784 -8.3784 -6.0022 -6.0022 -5.9963 -5.9963 -3.8461 -3.8461 -3.8411 -3.8411 -3.7654 -3.7654 0.3642 0.3642 3.4599 3.4599 3.8417 3.8417 4.9121 4.9121 9.6068 9.6068 10.9956 10.9956 11.4085 11.4085 13.9812 13.9812 k = 0.1522 0.1522 0.1522 ( 2548 PWs) bands (ev): -8.3680 -8.3680 -6.0018 -6.0018 -5.9950 -5.9950 -3.8443 -3.8443 -3.8392 -3.8392 -3.7672 -3.7672 0.3575 0.3575 3.4424 3.4424 3.8194 3.8194 4.9512 4.9512 9.5367 9.5367 10.9098 10.9098 11.3361 11.3361 14.0773 14.0773 k = 0.1594 0.1594 0.1594 ( 2557 PWs) bands (ev): -8.3574 -8.3574 -6.0014 -6.0014 -5.9936 -5.9936 -3.8424 -3.8424 -3.8373 -3.8373 -3.7691 -3.7691 0.3533 0.3533 3.4246 3.4246 3.7969 3.7969 4.9833 4.9833 9.4725 9.4725 10.8278 10.8278 11.2605 11.2605 14.1723 14.1723 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -8.3466 -8.3466 -6.0010 -6.0010 -5.9921 -5.9921 -3.8404 -3.8404 -3.8354 -3.8354 -3.7708 -3.7708 0.3516 0.3516 3.4065 3.4065 3.7744 3.7744 5.0075 5.0075 9.4146 9.4146 10.7497 10.7497 11.1817 11.1817 14.2663 14.2663 k = 0.1739 0.1739 0.1739 ( 2557 PWs) bands (ev): -8.3357 -8.3357 -6.0006 -6.0006 -5.9906 -5.9906 -3.8384 -3.8384 -3.8333 -3.8333 -3.7725 -3.7725 0.3526 0.3526 3.3882 3.3882 3.7520 3.7520 5.0233 5.0233 9.3628 9.3628 10.6761 10.6761 11.0998 11.0998 14.3588 14.3588 k = 0.1812 0.1812 0.1812 ( 2548 PWs) bands (ev): -8.3247 -8.3247 -6.0002 -6.0002 -5.9889 -5.9889 -3.8364 -3.8364 -3.8312 -3.8312 -3.7741 -3.7741 0.3564 0.3564 3.3700 3.3700 3.7297 3.7297 5.0301 5.0301 9.3167 9.3167 10.6077 10.6077 11.0148 11.0148 14.4500 14.4500 k = 0.1884 0.1884 0.1884 ( 2548 PWs) bands (ev): -8.3136 -8.3136 -5.9997 -5.9997 -5.9872 -5.9872 -3.8344 -3.8344 -3.8291 -3.8291 -3.7757 -3.7757 0.3632 0.3632 3.3519 3.3519 3.7078 3.7078 5.0277 5.0277 9.2754 9.2754 10.5454 10.5454 10.9270 10.9270 14.5396 14.5396 k = 0.1957 0.1957 0.1957 ( 2542 PWs) bands (ev): -8.3025 -8.3025 -5.9993 -5.9993 -5.9854 -5.9854 -3.8324 -3.8324 -3.8269 -3.8269 -3.7770 -3.7770 0.3729 0.3729 3.3340 3.3340 3.6862 3.6862 5.0161 5.0161 9.2373 9.2373 10.4901 10.4901 10.8364 10.8364 14.6278 14.6278 k = 0.2029 0.2029 0.2029 ( 2539 PWs) bands (ev): -8.2913 -8.2913 -5.9989 -5.9989 -5.9836 -5.9836 -3.8305 -3.8305 -3.8248 -3.8248 -3.7783 -3.7783 0.3858 0.3858 3.3164 3.3164 3.6650 3.6650 4.9954 4.9954 9.2008 9.2008 10.4430 10.4430 10.7434 10.7434 14.7146 14.7146 k = 0.2101 0.2101 0.2101 ( 2551 PWs) bands (ev): -8.2801 -8.2801 -5.9985 -5.9985 -5.9819 -5.9819 -3.8289 -3.8289 -3.8226 -3.8226 -3.7793 -3.7793 0.4019 0.4019 3.2991 3.2991 3.6443 3.6443 4.9662 4.9662 9.1640 9.1640 10.4051 10.4051 10.6480 10.6480 14.8003 14.8003 k = 0.2174 0.2174 0.2174 ( 2557 PWs) bands (ev): -8.2688 -8.2688 -5.9981 -5.9981 -5.9801 -5.9801 -3.8274 -3.8274 -3.8204 -3.8204 -3.7802 -3.7802 0.4212 0.4212 3.2824 3.2824 3.6242 3.6242 4.9289 4.9289 9.1247 9.1247 10.3773 10.3773 10.5507 10.5507 14.8852 14.8852 k = 0.2246 0.2246 0.2246 ( 2557 PWs) bands (ev): -8.2576 -8.2576 -5.9977 -5.9977 -5.9783 -5.9783 -3.8263 -3.8263 -3.8182 -3.8182 -3.7808 -3.7808 0.4438 0.4438 3.2662 3.2662 3.6048 3.6048 4.8844 4.8844 9.0815 9.0815 10.3597 10.3597 10.4516 10.4516 14.9695 14.9909 k = 0.2319 0.2319 0.2319 ( 2554 PWs) bands (ev): -8.2465 -8.2465 -5.9974 -5.9974 -5.9765 -5.9765 -3.8254 -3.8254 -3.8160 -3.8160 -3.7810 -3.7810 0.4699 0.4699 3.2506 3.2506 3.5862 3.5862 4.8334 4.8334 9.0329 9.0329 10.3510 10.3510 10.3521 10.3521 15.0536 15.0689 k = 0.2391 0.2391 0.2391 ( 2560 PWs) bands (ev): -8.2353 -8.2353 -5.9970 -5.9970 -5.9748 -5.9748 -3.8249 -3.8249 -3.8138 -3.8138 -3.7811 -3.7811 0.4993 0.4993 3.2357 3.2357 3.5683 3.5683 4.7767 4.7767 8.9785 8.9785 10.2493 10.2493 10.3532 10.3532 15.1376 15.1489 k = 0.2464 0.2464 0.2464 ( 2548 PWs) bands (ev): -8.2242 -8.2242 -5.9966 -5.9966 -5.9731 -5.9731 -3.8247 -3.8247 -3.8115 -3.8115 -3.7808 -3.7808 0.5322 0.5322 3.2215 3.2215 3.5513 3.5513 4.7153 4.7153 8.9180 8.9180 10.1466 10.1466 10.3612 10.3612 15.2220 15.2313 k = 0.2536 0.2536 0.2536 ( 2542 PWs) bands (ev): -8.2132 -8.2132 -5.9962 -5.9962 -5.9715 -5.9715 -3.8250 -3.8250 -3.8093 -3.8093 -3.7802 -3.7802 0.5686 0.5686 3.2081 3.2081 3.5351 3.5351 4.6500 4.6500 8.8519 8.8519 10.0433 10.0433 10.3737 10.3737 15.3069 15.3159 k = 0.2609 0.2609 0.2609 ( 2542 PWs) bands (ev): -8.2023 -8.2023 -5.9959 -5.9959 -5.9701 -5.9701 -3.8257 -3.8257 -3.8071 -3.8071 -3.7794 -3.7794 0.6085 0.6085 3.1956 3.1956 3.5199 3.5199 4.5816 4.5816 8.7807 8.7807 9.9397 9.9397 10.3880 10.3880 15.3926 15.4027 k = 0.2681 0.2681 0.2681 ( 2542 PWs) bands (ev): -8.1914 -8.1914 -5.9956 -5.9956 -5.9687 -5.9687 -3.8267 -3.8267 -3.8049 -3.8049 -3.7784 -3.7784 0.6520 0.6520 3.1838 3.1838 3.5057 3.5057 4.5109 4.5109 8.7052 8.7052 9.8360 9.8360 10.4011 10.4011 15.4792 15.4918 k = 0.2754 0.2754 0.2754 ( 2533 PWs) bands (ev): -8.1806 -8.1806 -5.9952 -5.9952 -5.9675 -5.9675 -3.8280 -3.8280 -3.8028 -3.8028 -3.7773 -3.7773 0.6989 0.6989 3.1730 3.1730 3.4925 3.4925 4.4386 4.4386 8.6261 8.6261 9.7325 9.7325 10.4099 10.4099 15.5668 15.5832 k = 0.2826 0.2826 0.2826 ( 2533 PWs) bands (ev): -8.1699 -8.1699 -5.9949 -5.9949 -5.9664 -5.9664 -3.8296 -3.8296 -3.8007 -3.8007 -3.7762 -3.7762 0.7493 0.7493 3.1631 3.1631 3.4803 3.4803 4.3653 4.3653 8.5441 8.5441 9.6293 9.6293 10.4118 10.4118 15.6550 15.6550 k = 0.2899 0.2899 0.2899 ( 2521 PWs) bands (ev): -8.1593 -8.1593 -5.9946 -5.9946 -5.9655 -5.9655 -3.8315 -3.8315 -3.7985 -3.7985 -3.7750 -3.7750 0.8031 0.8031 3.1540 3.1540 3.4691 3.4691 4.2917 4.2917 8.4600 8.4600 9.5269 9.5269 10.4040 10.4040 15.6384 15.6384 k = 0.2971 0.2971 0.2971 ( 2515 PWs) bands (ev): -8.1489 -8.1489 -5.9943 -5.9943 -5.9648 -5.9648 -3.8336 -3.8336 -3.7965 -3.7965 -3.7739 -3.7739 0.8604 0.8604 3.1459 3.1459 3.4590 3.4590 4.2183 4.2183 8.3743 8.3743 9.4254 9.4254 10.3844 10.3844 15.5597 15.5597 k = 0.3043 0.3043 0.3043 ( 2515 PWs) bands (ev): -8.1385 -8.1385 -5.9941 -5.9941 -5.9642 -5.9642 -3.8359 -3.8359 -3.7945 -3.7945 -3.7728 -3.7728 0.9209 0.9209 3.1386 3.1386 3.4500 3.4500 4.1456 4.1456 8.2875 8.2875 9.3251 9.3251 10.3514 10.3514 15.5036 15.5036 k = 0.3116 0.3116 0.3116 ( 2509 PWs) bands (ev): -8.1283 -8.1283 -5.9939 -5.9939 -5.9639 -5.9639 -3.8385 -3.8385 -3.7925 -3.7925 -3.7718 -3.7718 0.9847 0.9847 3.1322 3.1322 3.4420 3.4420 4.0740 4.0740 8.2001 8.2001 9.2261 9.2261 10.3038 10.3038 15.4711 15.4711 k = 0.3188 0.3188 0.3188 ( 2515 PWs) bands (ev): -8.1181 -8.1181 -5.9937 -5.9937 -5.9638 -5.9638 -3.8412 -3.8412 -3.7907 -3.7907 -3.7709 -3.7709 1.0517 1.0517 3.1265 3.1265 3.4351 3.4351 4.0040 4.0040 8.1125 8.1125 9.1286 9.1286 10.2414 10.2414 15.4620 15.4620 k = 0.3261 0.3261 0.3261 ( 2521 PWs) bands (ev): -8.1082 -8.1082 -5.9935 -5.9935 -5.9640 -5.9640 -3.8441 -3.8441 -3.7888 -3.7888 -3.7701 -3.7701 1.1216 1.1216 3.1217 3.1217 3.4292 3.4292 3.9360 3.9360 8.0250 8.0250 9.0330 9.0330 10.1644 10.1644 15.4755 15.4755 k = 0.3333 0.3333 0.3333 ( 2509 PWs) bands (ev): -8.0984 -8.0984 -5.9932 -5.9932 -5.9642 -5.9642 -3.8472 -3.8472 -3.7870 -3.7870 -3.7694 -3.7694 1.1943 1.1943 3.1176 3.1176 3.4243 3.4243 3.8703 3.8703 7.9379 7.9379 8.9394 8.9394 10.0735 10.0735 15.5109 15.5109 k = 0.3406 0.3406 0.3406 ( 2521 PWs) bands (ev): -8.0887 -8.0887 -5.9931 -5.9931 -5.9648 -5.9648 -3.8504 -3.8504 -3.7854 -3.7854 -3.7688 -3.7688 1.2696 1.2696 3.1140 3.1140 3.4204 3.4204 3.8072 3.8072 7.8516 7.8516 8.8479 8.8479 9.9701 9.9701 15.5662 15.5662 k = 0.3478 0.3478 0.3478 ( 2521 PWs) bands (ev): -8.0792 -8.0792 -5.9930 -5.9930 -5.9655 -5.9655 -3.8538 -3.8538 -3.7837 -3.7837 -3.7683 -3.7683 1.3473 1.3473 3.1109 3.1109 3.4174 3.4174 3.7472 3.7472 7.7662 7.7662 8.7589 8.7589 9.8557 9.8557 15.6397 15.6397 k = 0.3551 0.3551 0.3551 ( 2509 PWs) bands (ev): -8.0700 -8.0700 -5.9928 -5.9928 -5.9663 -5.9663 -3.8573 -3.8573 -3.7821 -3.7821 -3.7678 -3.7678 1.4271 1.4271 3.1082 3.1082 3.4152 3.4152 3.6905 3.6905 7.6819 7.6819 8.6724 8.6724 9.7320 9.7320 15.7294 15.7294 k = 0.3623 0.3623 0.3623 ( 2509 PWs) bands (ev): -8.0609 -8.0609 -5.9927 -5.9927 -5.9674 -5.9674 -3.8609 -3.8609 -3.7806 -3.7806 -3.7675 -3.7675 1.5087 1.5087 3.1057 3.1057 3.4140 3.4140 3.6375 3.6375 7.5990 7.5990 8.5887 8.5887 9.6010 9.6010 15.8333 15.8333 k = 0.3696 0.3696 0.3696 ( 2515 PWs) bands (ev): -8.0521 -8.0521 -5.9926 -5.9926 -5.9687 -5.9687 -3.8646 -3.8646 -3.7791 -3.7791 -3.7672 -3.7672 1.5917 1.5917 3.1032 3.1032 3.4135 3.4135 3.5885 3.5885 7.5176 7.5176 8.5079 8.5079 9.4645 9.4645 15.9494 15.9494 k = 0.3768 0.3768 0.3768 ( 2521 PWs) bands (ev): -8.0435 -8.0435 -5.9925 -5.9925 -5.9701 -5.9701 -3.8684 -3.8684 -3.7778 -3.7778 -3.7670 -3.7670 1.6756 1.6756 3.1005 3.1005 3.4137 3.4137 3.5441 3.5441 7.4378 7.4378 8.4302 8.4302 9.3241 9.3241 16.0758 16.0758 k = 0.3841 0.3841 0.3841 ( 2512 PWs) bands (ev): -8.0352 -8.0352 -5.9924 -5.9924 -5.9715 -5.9715 -3.8722 -3.8722 -3.7765 -3.7765 -3.7668 -3.7668 1.7599 1.7599 3.0974 3.0974 3.4145 3.4145 3.5044 3.5044 7.3598 7.3598 8.3559 8.3559 9.1817 9.1817 16.2106 16.2106 k = 0.3913 0.3913 0.3913 ( 2515 PWs) bands (ev): -8.0272 -8.0272 -5.9924 -5.9924 -5.9732 -5.9732 -3.8760 -3.8760 -3.7753 -3.7753 -3.7667 -3.7667 1.8441 1.8441 3.0937 3.0937 3.4159 3.4159 3.4700 3.4700 7.2835 7.2835 8.2849 8.2849 9.0389 9.0389 16.3522 16.3522 k = 0.3986 0.3986 0.3986 ( 2515 PWs) bands (ev): -8.0196 -8.0196 -5.9923 -5.9923 -5.9749 -5.9749 -3.8798 -3.8798 -3.7741 -3.7741 -3.7666 -3.7666 1.9274 1.9274 3.0893 3.0893 3.4178 3.4178 3.4412 3.4412 7.2093 7.2093 8.2177 8.2177 8.8973 8.8973 16.4988 16.4988 k = 0.4058 0.4058 0.4058 ( 2515 PWs) bands (ev): -8.0123 -8.0123 -5.9923 -5.9923 -5.9766 -5.9766 -3.8835 -3.8835 -3.7731 -3.7731 -3.7665 -3.7665 2.0090 2.0090 3.0842 3.0842 3.4181 3.4181 3.4201 3.4201 7.1370 7.1370 8.1542 8.1542 8.7584 8.7584 16.6488 16.6488 k = 0.4130 0.4130 0.4130 ( 2515 PWs) bands (ev): -8.0054 -8.0054 -5.9922 -5.9922 -5.9784 -5.9784 -3.8872 -3.8872 -3.7721 -3.7721 -3.7665 -3.7665 2.0879 2.0879 3.0787 3.0787 3.4008 3.4008 3.4227 3.4227 7.0669 7.0669 8.0946 8.0946 8.6235 8.6235 16.8006 16.8006 k = 0.4203 0.4203 0.4203 ( 2515 PWs) bands (ev): -7.9989 -7.9989 -5.9922 -5.9922 -5.9802 -5.9802 -3.8907 -3.8907 -3.7712 -3.7712 -3.7664 -3.7664 2.1632 2.1632 3.0731 3.0731 3.3892 3.3892 3.4255 3.4255 6.9990 6.9990 8.0392 8.0392 8.4942 8.4942 16.9525 16.9525 k = 0.4275 0.4275 0.4275 ( 2521 PWs) bands (ev): -7.9929 -7.9929 -5.9922 -5.9922 -5.9819 -5.9819 -3.8941 -3.8941 -3.7703 -3.7703 -3.7664 -3.7664 2.2337 2.2337 3.0680 3.0680 3.3828 3.3828 3.4284 3.4284 6.9336 6.9336 7.9880 7.9880 8.3717 8.3717 17.1025 17.1025 k = 0.4348 0.4348 0.4348 ( 2515 PWs) bands (ev): -7.9873 -7.9873 -5.9921 -5.9921 -5.9836 -5.9836 -3.8973 -3.8973 -3.7696 -3.7696 -3.7664 -3.7664 2.2984 2.2984 3.0641 3.0641 3.3812 3.3812 3.4314 3.4314 6.8710 6.8710 7.9412 7.9412 8.2573 8.2573 17.2486 17.2486 k = 0.4420 0.4420 0.4420 ( 2512 PWs) bands (ev): -7.9822 -7.9822 -5.9921 -5.9921 -5.9852 -5.9852 -3.9002 -3.9002 -3.7689 -3.7689 -3.7663 -3.7663 2.3561 2.3561 3.0618 3.0618 3.3838 3.3838 3.4344 3.4344 6.8114 6.8114 7.8990 7.8990 8.1521 8.1521 17.3882 17.3882 k = 0.4493 0.4493 0.4493 ( 2512 PWs) bands (ev): -7.9777 -7.9777 -5.9921 -5.9921 -5.9867 -5.9867 -3.9029 -3.9029 -3.7683 -3.7683 -3.7663 -3.7663 2.4061 2.4061 3.0615 3.0615 3.3899 3.3899 3.4372 3.4372 6.7556 6.7556 7.8614 7.8614 8.0573 8.0573 17.5183 17.5183 k = 0.4565 0.4565 0.4565 ( 2506 PWs) bands (ev): -7.9737 -7.9737 -5.9921 -5.9921 -5.9880 -5.9880 -3.9053 -3.9053 -3.7677 -3.7677 -3.7663 -3.7663 2.4480 2.4480 3.0631 3.0631 3.3988 3.3988 3.4398 3.4398 6.7041 6.7041 7.8285 7.8285 7.9736 7.9736 17.6348 17.6348 k = 0.4638 0.4638 0.4638 ( 2503 PWs) bands (ev): -7.9703 -7.9703 -5.9920 -5.9920 -5.9892 -5.9892 -3.9073 -3.9073 -3.7673 -3.7673 -3.7663 -3.7663 2.4817 2.4817 3.0661 3.0661 3.4095 3.4095 3.4422 3.4422 6.6580 6.6580 7.8006 7.8006 7.9019 7.9019 17.7335 17.7335 k = 0.4710 0.4710 0.4710 ( 2512 PWs) bands (ev): -7.9675 -7.9675 -5.9920 -5.9920 -5.9902 -5.9902 -3.9091 -3.9091 -3.7670 -3.7670 -3.7663 -3.7663 2.5077 2.5077 3.0699 3.0699 3.4207 3.4207 3.4442 3.4442 6.6181 6.6181 7.7775 7.7775 7.8427 7.8427 17.8111 17.8111 k = 0.4783 0.4783 0.4783 ( 2512 PWs) bands (ev): -7.9653 -7.9653 -5.9920 -5.9920 -5.9910 -5.9910 -3.9104 -3.9104 -3.7667 -3.7667 -3.7663 -3.7663 2.5267 2.5267 3.0739 3.0739 3.4314 3.4314 3.4458 3.4458 6.5856 6.5856 7.7596 7.7596 7.7963 7.7963 17.8677 17.8677 k = 0.4855 0.4855 0.4855 ( 2512 PWs) bands (ev): -7.9637 -7.9637 -5.9920 -5.9920 -5.9916 -5.9916 -3.9114 -3.9114 -3.7665 -3.7665 -3.7663 -3.7663 2.5395 2.5395 3.0773 3.0773 3.4402 3.4402 3.4470 3.4470 6.5615 6.5615 7.7467 7.7467 7.7630 7.7630 17.9056 17.9056 k = 0.4928 0.4928 0.4928 ( 2512 PWs) bands (ev): -7.9627 -7.9627 -5.9920 -5.9920 -5.9919 -5.9919 -3.9120 -3.9120 -3.7664 -3.7664 -3.7663 -3.7663 2.5469 2.5469 3.0795 3.0795 3.4460 3.4460 3.4477 3.4477 6.5467 6.5467 7.7389 7.7389 7.7430 7.7430 17.9274 17.9274 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -7.9624 -7.9624 -5.9920 -5.9920 -5.9920 -5.9920 -3.9122 -3.9122 -3.7663 -3.7663 -3.7663 -3.7663 2.5493 2.5493 3.0803 3.0803 3.4480 3.4480 3.4480 3.4480 6.5417 6.5417 7.7364 7.7364 7.7364 7.7364 17.9345 17.9345 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -7.9624 -7.9624 -5.9920 -5.9920 -5.9920 -5.9920 -3.9122 -3.9122 -3.7663 -3.7663 -3.7663 -3.7663 2.5493 2.5493 3.0803 3.0803 3.4480 3.4480 3.4480 3.4480 6.5417 6.5417 7.7364 7.7364 7.7364 7.7364 17.9345 17.9345 k = 0.4911 0.5000 0.4911 ( 2512 PWs) bands (ev): -7.9627 -7.9627 -5.9920 -5.9920 -5.9919 -5.9919 -3.9120 -3.9120 -3.7664 -3.7664 -3.7663 -3.7663 2.5469 2.5469 3.0795 3.0795 3.4457 3.4457 3.4479 3.4479 6.5468 6.5468 7.7392 7.7392 7.7429 7.7429 17.9272 17.9272 k = 0.4821 0.5000 0.4821 ( 2512 PWs) bands (ev): -7.9637 -7.9637 -5.9920 -5.9920 -5.9916 -5.9916 -3.9114 -3.9114 -3.7666 -3.7666 -3.7662 -3.7662 2.5395 2.5395 3.0772 3.0772 3.4392 3.4392 3.4478 3.4478 6.5618 6.5618 7.7478 7.7478 7.7624 7.7624 17.9047 17.9047 k = 0.4732 0.5000 0.4732 ( 2512 PWs) bands (ev): -7.9653 -7.9653 -5.9921 -5.9921 -5.9910 -5.9910 -3.9104 -3.9104 -3.7670 -3.7670 -3.7660 -3.7660 2.5268 2.5268 3.0735 3.0735 3.4290 3.4290 3.4478 3.4478 6.5863 6.5863 7.7620 7.7620 7.7948 7.7948 17.8641 17.8641 k = 0.4643 0.5000 0.4643 ( 2512 PWs) bands (ev): -7.9675 -7.9675 -5.9921 -5.9921 -5.9902 -5.9902 -3.9090 -3.9090 -3.7675 -3.7675 -3.7658 -3.7658 2.5083 2.5083 3.0689 3.0689 3.4158 3.4158 3.4482 3.4482 6.6196 6.6196 7.7819 7.7819 7.8400 7.8400 17.8018 17.8018 k = 0.4554 0.5000 0.4554 ( 2504 PWs) bands (ev): -7.9704 -7.9704 -5.9921 -5.9921 -5.9891 -5.9891 -3.9073 -3.9073 -3.7681 -3.7681 -3.7655 -3.7655 2.4833 2.4833 3.0638 3.0638 3.4005 3.4005 3.4494 3.4494 6.6606 6.6606 7.8075 7.8075 7.8975 7.8975 17.7154 17.7154 k = 0.4464 0.5000 0.4464 ( 2504 PWs) bands (ev): -7.9738 -7.9738 -5.9921 -5.9921 -5.9879 -5.9879 -3.9051 -3.9051 -3.7689 -3.7689 -3.7652 -3.7652 2.4514 2.4514 3.0586 3.0586 3.3842 3.3842 3.4515 3.4515 6.7083 6.7083 7.8387 7.8387 7.9671 7.9671 17.6065 17.6065 k = 0.4375 0.5000 0.4375 ( 2512 PWs) bands (ev): -7.9779 -7.9779 -5.9922 -5.9922 -5.9865 -5.9865 -3.9027 -3.9027 -3.7698 -3.7698 -3.7648 -3.7648 2.4122 2.4122 3.0539 3.0539 3.3678 3.3678 3.4550 3.4550 6.7617 6.7617 7.8754 7.8754 8.0483 8.0483 17.4801 17.4801 k = 0.4286 0.5000 0.4286 ( 2516 PWs) bands (ev): -7.9824 -7.9824 -5.9922 -5.9922 -5.9850 -5.9850 -3.9000 -3.9000 -3.7709 -3.7709 -3.7643 -3.7643 2.3656 2.3656 3.0500 3.0500 3.3523 3.3523 3.4601 3.4601 6.8197 6.8197 7.9175 7.9175 8.1407 8.1407 17.3408 17.3408 k = 0.4196 0.5000 0.4196 ( 2516 PWs) bands (ev): -7.9875 -7.9875 -5.9923 -5.9923 -5.9833 -5.9833 -3.8970 -3.8970 -3.7721 -3.7721 -3.7638 -3.7638 2.3117 2.3117 3.0471 3.0471 3.3384 3.3384 3.4669 3.4669 6.8813 6.8813 7.9649 7.9649 8.2434 8.2434 17.1927 17.1927 k = 0.4107 0.5000 0.4107 ( 2512 PWs) bands (ev): -7.9931 -7.9931 -5.9923 -5.9923 -5.9815 -5.9815 -3.8937 -3.8937 -3.7734 -3.7734 -3.7633 -3.7633 2.2512 2.2512 3.0450 3.0450 3.3270 3.3270 3.4756 3.4756 6.9458 6.9458 8.0173 8.0173 8.3560 8.3560 17.0387 17.0387 k = 0.4018 0.5000 0.4018 ( 2520 PWs) bands (ev): -7.9991 -7.9991 -5.9924 -5.9924 -5.9796 -5.9796 -3.8902 -3.8902 -3.7748 -3.7748 -3.7627 -3.7627 2.1847 2.1847 3.0433 3.0433 3.3189 3.3189 3.4861 3.4861 7.0125 7.0125 8.0745 8.0745 8.4776 8.4776 16.8813 16.8813 k = 0.3929 0.5000 0.3929 ( 2520 PWs) bands (ev): -8.0056 -8.0056 -5.9925 -5.9925 -5.9777 -5.9777 -3.8866 -3.8866 -3.7763 -3.7763 -3.7621 -3.7621 2.1132 2.1132 3.0418 3.0418 3.3149 3.3149 3.4985 3.4985 7.0809 7.0809 8.1360 8.1360 8.6075 8.6075 16.7223 16.7223 k = 0.3839 0.5000 0.3839 ( 2520 PWs) bands (ev): -8.0124 -8.0124 -5.9926 -5.9926 -5.9758 -5.9758 -3.8828 -3.8828 -3.7780 -3.7780 -3.7614 -3.7614 2.0373 2.0373 3.0399 3.0399 3.3154 3.3154 3.5129 3.5129 7.1506 7.1506 8.2014 8.2014 8.7449 8.7449 16.5634 16.5634 k = 0.3750 0.5000 0.3750 ( 2520 PWs) bands (ev): -8.0196 -8.0196 -5.9927 -5.9927 -5.9738 -5.9738 -3.8788 -3.8788 -3.7797 -3.7797 -3.7608 -3.7608 1.9581 1.9581 3.0374 3.0374 3.3209 3.3209 3.5290 3.5290 7.2212 7.2212 8.2700 8.2700 8.8890 8.8890 16.4061 16.4061 k = 0.3661 0.5000 0.3661 ( 2516 PWs) bands (ev): -8.0271 -8.0271 -5.9928 -5.9928 -5.9719 -5.9719 -3.8748 -3.8748 -3.7816 -3.7816 -3.7601 -3.7601 1.8763 1.8763 3.0344 3.0344 3.3314 3.3314 3.5470 3.5470 7.2927 7.2927 8.3414 8.3414 9.0391 9.0391 16.2517 16.2517 k = 0.3571 0.5000 0.3571 ( 2512 PWs) bands (ev): -8.0349 -8.0349 -5.9929 -5.9929 -5.9700 -5.9700 -3.8708 -3.8708 -3.7835 -3.7835 -3.7594 -3.7594 1.7926 1.7926 3.0311 3.0311 3.3468 3.3468 3.5668 3.5668 7.3649 7.3649 8.4148 8.4148 9.1942 9.1942 16.1014 16.1014 k = 0.3482 0.5000 0.3482 ( 2520 PWs) bands (ev): -8.0429 -8.0429 -5.9931 -5.9931 -5.9682 -5.9682 -3.8668 -3.8668 -3.7855 -3.7855 -3.7588 -3.7588 1.7077 1.7077 3.0279 3.0279 3.3665 3.3665 3.5883 3.5883 7.4376 7.4376 8.4893 8.4893 9.3536 9.3536 15.9564 15.9564 k = 0.3393 0.5000 0.3393 ( 2528 PWs) bands (ev): -8.0511 -8.0511 -5.9933 -5.9933 -5.9666 -5.9666 -3.8628 -3.8628 -3.7877 -3.7877 -3.7582 -3.7582 1.6220 1.6220 3.0254 3.0254 3.3903 3.3903 3.6116 3.6116 7.5107 7.5107 8.5642 8.5642 9.5164 9.5164 15.8179 15.8179 k = 0.3304 0.5000 0.3304 ( 2528 PWs) bands (ev): -8.0595 -8.0595 -5.9935 -5.9935 -5.9650 -5.9650 -3.8588 -3.8588 -3.7898 -3.7898 -3.7576 -3.7576 1.5361 1.5361 3.0240 3.0240 3.4176 3.4176 3.6366 3.6366 7.5843 7.5843 8.6387 8.6387 9.6819 9.6819 15.6869 15.6869 k = 0.3214 0.5000 0.3214 ( 2528 PWs) bands (ev): -8.0680 -8.0680 -5.9937 -5.9937 -5.9636 -5.9636 -3.8549 -3.8549 -3.7921 -3.7921 -3.7571 -3.7571 1.4504 1.4504 3.0241 3.0241 3.4479 3.4479 3.6634 3.6634 7.6580 7.6580 8.7117 8.7117 9.8491 9.8491 15.5648 15.5648 k = 0.3125 0.5000 0.3125 ( 2528 PWs) bands (ev): -8.0766 -8.0766 -5.9939 -5.9939 -5.9623 -5.9623 -3.8511 -3.8511 -3.7943 -3.7943 -3.7567 -3.7567 1.3652 1.3652 3.0262 3.0262 3.4809 3.4809 3.6920 3.6920 7.7319 7.7319 8.7824 8.7824 10.0172 10.0172 15.4526 15.4526 k = 0.3036 0.5000 0.3036 ( 2528 PWs) bands (ev): -8.0852 -8.0852 -5.9942 -5.9942 -5.9612 -5.9612 -3.8474 -3.8474 -3.7967 -3.7967 -3.7564 -3.7564 1.2809 1.2809 3.0305 3.0305 3.5160 3.5160 3.7225 3.7225 7.8055 7.8055 8.8500 8.8500 10.1852 10.1852 15.3515 15.3515 k = 0.2946 0.5000 0.2946 ( 2528 PWs) bands (ev): -8.0939 -8.0939 -5.9945 -5.9945 -5.9603 -5.9603 -3.8439 -3.8439 -3.7990 -3.7990 -3.7562 -3.7562 1.1977 1.1977 3.0374 3.0374 3.5530 3.5530 3.7551 3.7551 7.8787 7.8787 8.9137 8.9137 10.3519 10.3519 15.2626 15.2626 k = 0.2857 0.5000 0.2857 ( 2528 PWs) bands (ev): -8.1026 -8.1026 -5.9948 -5.9948 -5.9596 -5.9596 -3.8405 -3.8405 -3.8014 -3.8014 -3.7561 -3.7561 1.1158 1.1158 3.0470 3.0470 3.5913 3.5913 3.7898 3.7898 7.9509 7.9509 8.9729 8.9729 10.5164 10.5164 15.1871 15.1871 k = 0.2768 0.5000 0.2768 ( 2530 PWs) bands (ev): -8.1112 -8.1112 -5.9951 -5.9951 -5.9590 -5.9590 -3.8374 -3.8374 -3.8038 -3.8038 -3.7562 -3.7562 1.0355 1.0355 3.0595 3.0595 3.6307 3.6307 3.8268 3.8268 8.0215 8.0215 9.0270 9.0270 10.6772 10.6772 15.1261 15.1261 k = 0.2679 0.5000 0.2679 ( 2538 PWs) bands (ev): -8.1197 -8.1197 -5.9955 -5.9955 -5.9588 -5.9588 -3.8345 -3.8345 -3.8061 -3.8061 -3.7564 -3.7564 0.9569 0.9569 3.0750 3.0750 3.6706 3.6706 3.8662 3.8662 8.0897 8.0897 9.0761 9.0761 10.8331 10.8331 15.0803 15.0803 k = 0.2589 0.5000 0.2589 ( 2534 PWs) bands (ev): -8.1281 -8.1281 -5.9959 -5.9959 -5.9586 -5.9586 -3.8319 -3.8319 -3.8082 -3.8082 -3.7568 -3.7568 0.8802 0.8802 3.0938 3.0938 3.7107 3.7107 3.9083 3.9083 8.1544 8.1544 9.1204 9.1204 10.9825 10.9825 15.0508 15.0508 k = 0.2500 0.5000 0.2500 ( 2534 PWs) bands (ev): -8.1365 -8.1365 -5.9963 -5.9963 -5.9587 -5.9587 -3.8297 -3.8297 -3.8102 -3.8102 -3.7574 -3.7574 0.8055 0.8055 3.1157 3.1157 3.7508 3.7508 3.9531 3.9531 8.2140 8.2140 9.1605 9.1605 11.1239 11.1239 15.0379 15.0379 k = 0.2411 0.5000 0.2411 ( 2534 PWs) bands (ev): -8.1446 -8.1446 -5.9967 -5.9967 -5.9590 -5.9590 -3.8281 -3.8281 -3.8117 -3.8117 -3.7581 -3.7581 0.7329 0.7329 3.1408 3.1408 3.7906 3.7906 4.0005 4.0005 8.2669 8.2669 9.1979 9.1979 11.2554 11.2554 15.0421 15.0421 k = 0.2321 0.5000 0.2321 ( 2538 PWs) bands (ev): -8.1526 -8.1526 -5.9972 -5.9972 -5.9595 -5.9595 -3.8274 -3.8274 -3.8126 -3.8126 -3.7591 -3.7591 0.6626 0.6626 3.1692 3.1692 3.8298 3.8298 4.0506 4.0506 8.3110 8.3110 9.2342 9.2342 11.3755 11.3755 15.0625 15.0625 k = 0.2232 0.5000 0.2232 ( 2536 PWs) bands (ev): -8.1604 -8.1604 -5.9976 -5.9976 -5.9602 -5.9602 -3.8276 -3.8276 -3.8125 -3.8125 -3.7602 -3.7602 0.5945 0.5945 3.2008 3.2008 3.8686 3.8686 4.1032 4.1032 8.3439 8.3439 9.2718 9.2718 11.4824 11.4824 14.9823 14.9823 k = 0.2143 0.5000 0.2143 ( 2536 PWs) bands (ev): -8.1681 -8.1681 -5.9981 -5.9981 -5.9611 -5.9611 -3.8288 -3.8288 -3.8118 -3.8118 -3.7615 -3.7615 0.5288 0.5288 3.2355 3.2355 3.9067 3.9067 4.1581 4.1581 8.3636 8.3636 9.3127 9.3127 11.5746 11.5746 14.8665 14.8665 k = 0.2054 0.5000 0.2054 ( 2536 PWs) bands (ev): -8.1754 -8.1754 -5.9987 -5.9987 -5.9621 -5.9621 -3.8305 -3.8305 -3.8106 -3.8106 -3.7630 -3.7630 0.4656 0.4656 3.2734 3.2734 3.9442 3.9442 4.2151 4.2151 8.3685 8.3685 9.3590 9.3590 11.6511 11.6511 14.7530 14.7530 k = 0.1964 0.5000 0.1964 ( 2532 PWs) bands (ev): -8.1826 -8.1826 -5.9992 -5.9992 -5.9632 -5.9632 -3.8326 -3.8326 -3.8093 -3.8093 -3.7646 -3.7646 0.4049 0.4049 3.3142 3.3142 3.9812 3.9812 4.2738 4.2738 8.3580 8.3580 9.4115 9.4115 11.7109 11.7109 14.6420 14.6420 k = 0.1875 0.5000 0.1875 ( 2536 PWs) bands (ev): -8.1895 -8.1895 -5.9997 -5.9997 -5.9645 -5.9645 -3.8349 -3.8349 -3.8078 -3.8078 -3.7663 -3.7663 0.3467 0.3467 3.3578 3.3578 4.0176 4.0176 4.3339 4.3339 8.3325 8.3325 9.4707 9.4707 11.7541 11.7541 14.5340 14.5340 k = 0.1786 0.5000 0.1786 ( 2536 PWs) bands (ev): -8.1961 -8.1961 -6.0003 -6.0003 -5.9659 -5.9659 -3.8373 -3.8373 -3.8065 -3.8065 -3.7681 -3.7681 0.2911 0.2911 3.4041 3.4041 4.0535 4.0535 4.3952 4.3952 8.2930 8.2930 9.5359 9.5359 11.7811 11.7811 14.4291 14.4291 k = 0.1696 0.5000 0.1696 ( 2536 PWs) bands (ev): -8.2024 -8.2024 -6.0009 -6.0009 -5.9673 -5.9673 -3.8398 -3.8398 -3.8052 -3.8052 -3.7700 -3.7700 0.2381 0.2381 3.4528 3.4528 4.0890 4.0890 4.4573 4.4573 8.2411 8.2411 9.6061 9.6061 11.7928 11.7928 14.3276 14.3276 k = 0.1607 0.5000 0.1607 ( 2534 PWs) bands (ev): -8.2085 -8.2085 -6.0015 -6.0015 -5.9689 -5.9689 -3.8423 -3.8423 -3.8040 -3.8040 -3.7718 -3.7718 0.1878 0.1878 3.5036 3.5036 4.1239 4.1239 4.5200 4.5200 8.1787 8.1787 9.6802 9.6802 11.7909 11.7909 14.2297 14.2297 k = 0.1518 0.5000 0.1518 ( 2534 PWs) bands (ev): -8.2143 -8.2143 -6.0021 -6.0021 -5.9705 -5.9705 -3.8447 -3.8447 -3.8031 -3.8031 -3.7737 -3.7737 0.1402 0.1402 3.5564 3.5564 4.1583 4.1583 4.5829 4.5829 8.1076 8.1076 9.7567 9.7567 11.7772 11.7772 14.1355 14.1355 k = 0.1429 0.5000 0.1429 ( 2534 PWs) bands (ev): -8.2197 -8.2197 -6.0028 -6.0028 -5.9721 -5.9721 -3.8471 -3.8471 -3.8024 -3.8024 -3.7754 -3.7754 0.0952 0.0952 3.6106 3.6106 4.1923 4.1923 4.6456 4.6456 8.0295 8.0295 9.8345 9.8345 11.7540 11.7540 14.0453 14.0453 k = 0.1339 0.5000 0.1339 ( 2534 PWs) bands (ev): -8.2249 -8.2249 -6.0034 -6.0034 -5.9737 -5.9737 -3.8495 -3.8495 -3.8019 -3.8019 -3.7770 -3.7770 0.0529 0.0529 3.6660 3.6660 4.2257 4.2257 4.7079 4.7079 7.9459 7.9459 9.9122 9.9122 11.7235 11.7235 13.9594 13.9594 k = 0.1250 0.5000 0.1250 ( 2530 PWs) bands (ev): -8.2297 -8.2297 -6.0040 -6.0040 -5.9752 -5.9752 -3.8517 -3.8517 -3.8017 -3.8017 -3.7784 -3.7784 0.0134 0.0134 3.7220 3.7220 4.2588 4.2588 4.7693 4.7693 7.8585 7.8585 9.9885 9.9885 11.6882 11.6882 13.8780 13.8780 k = 0.1161 0.5000 0.1161 ( 2530 PWs) bands (ev): -8.2342 -8.2342 -6.0047 -6.0047 -5.9768 -5.9768 -3.8539 -3.8539 -3.8018 -3.8018 -3.7796 -3.7796 -0.0234 -0.0234 3.7781 3.7781 4.2915 4.2915 4.8294 4.8294 7.7684 7.7684 10.0622 10.0622 11.6503 11.6503 13.8011 13.8011 k = 0.1071 0.5000 0.1071 ( 2532 PWs) bands (ev): -8.2384 -8.2384 -6.0054 -6.0054 -5.9783 -5.9783 -3.8560 -3.8560 -3.8022 -3.8022 -3.7804 -3.7804 -0.0575 -0.0575 3.8336 3.8336 4.3238 4.3238 4.8880 4.8880 7.6771 7.6771 10.1319 10.1319 11.6123 11.6123 13.7290 13.7290 k = 0.0982 0.5000 0.0982 ( 2532 PWs) bands (ev): -8.2423 -8.2423 -6.0060 -6.0060 -5.9797 -5.9797 -3.8580 -3.8580 -3.8029 -3.8029 -3.7810 -3.7810 -0.0889 -0.0889 3.8878 3.8878 4.3559 4.3559 4.9445 4.9445 7.5858 7.5858 10.1963 10.1963 11.5762 11.5762 13.6619 13.6619 k = 0.0893 0.5000 0.0893 ( 2528 PWs) bands (ev): -8.2458 -8.2458 -6.0067 -6.0067 -5.9810 -5.9810 -3.8599 -3.8599 -3.8038 -3.8038 -3.7814 -3.7814 -0.1175 -0.1175 3.9400 3.9400 4.3878 4.3878 4.9985 4.9985 7.4957 7.4957 10.2541 10.2541 11.5438 11.5438 13.6001 13.6001 k = 0.0804 0.5000 0.0804 ( 2540 PWs) bands (ev): -8.2490 -8.2490 -6.0074 -6.0074 -5.9823 -5.9823 -3.8617 -3.8617 -3.8048 -3.8048 -3.7816 -3.7816 -0.1434 -0.1434 3.9893 3.9893 4.4194 4.4194 5.0495 5.0495 7.4081 7.4081 10.3042 10.3042 11.5169 11.5169 13.5434 13.5434 k = 0.0714 0.5000 0.0714 ( 2528 PWs) bands (ev): -8.2519 -8.2519 -6.0079 -6.0079 -5.9834 -5.9834 -3.8632 -3.8632 -3.8059 -3.8059 -3.7816 -3.7816 -0.1666 -0.1666 4.0349 4.0349 4.4507 4.4507 5.0971 5.0971 7.3241 7.3241 10.3460 10.3460 11.4964 11.4964 13.4924 13.4924 k = 0.0625 0.5000 0.0625 ( 2546 PWs) bands (ev): -8.2544 -8.2544 -6.0086 -6.0086 -5.9844 -5.9844 -3.8647 -3.8647 -3.8070 -3.8070 -3.7817 -3.7817 -0.1870 -0.1870 4.0760 4.0760 4.4813 4.4813 5.1409 5.1409 7.2452 7.2452 10.3790 10.3790 11.4828 11.4828 13.4470 13.4470 k = 0.0536 0.5000 0.0536 ( 2546 PWs) bands (ev): -8.2566 -8.2566 -6.0091 -6.0091 -5.9853 -5.9853 -3.8660 -3.8660 -3.8081 -3.8081 -3.7816 -3.7816 -0.2047 -0.2047 4.1122 4.1122 4.5109 4.5109 5.1802 5.1802 7.1726 7.1726 10.4036 10.4036 11.4757 11.4757 13.4074 13.4074 k = 0.0446 0.5000 0.0446 ( 2546 PWs) bands (ev): -8.2585 -8.2585 -6.0095 -6.0095 -5.9860 -5.9860 -3.8670 -3.8670 -3.8090 -3.8090 -3.7814 -3.7814 -0.2197 -0.2197 4.1430 4.1430 4.5385 4.5385 5.2147 5.2147 7.1077 7.1077 10.4209 10.4209 11.4740 11.4740 13.3737 13.3737 k = 0.0357 0.5000 0.0357 ( 2546 PWs) bands (ev): -8.2600 -8.2600 -6.0099 -6.0099 -5.9866 -5.9866 -3.8679 -3.8679 -3.8099 -3.8099 -3.7813 -3.7813 -0.2320 -0.2320 4.1681 4.1681 4.5633 4.5633 5.2438 5.2438 7.0520 7.0520 10.4320 10.4320 11.4762 11.4762 13.3459 13.3459 k = 0.0268 0.5000 0.0268 ( 2550 PWs) bands (ev): -8.2612 -8.2612 -6.0103 -6.0103 -5.9871 -5.9871 -3.8687 -3.8687 -3.8105 -3.8105 -3.7812 -3.7812 -0.2415 -0.2415 4.1876 4.1876 4.5841 4.5841 5.2671 5.2671 7.0070 7.0070 10.4386 10.4386 11.4804 11.4804 13.3242 13.3242 k = 0.0179 0.5000 0.0179 ( 2556 PWs) bands (ev): -8.2620 -8.2620 -6.0105 -6.0105 -5.9874 -5.9874 -3.8692 -3.8692 -3.8110 -3.8110 -3.7811 -3.7811 -0.2483 -0.2483 4.2014 4.2014 4.5999 4.5999 5.2841 5.2841 6.9737 6.9737 10.4421 10.4421 11.4849 11.4849 13.3087 13.3087 k = 0.0089 0.5000 0.0089 ( 2560 PWs) bands (ev): -8.2625 -8.2625 -6.0107 -6.0107 -5.9876 -5.9876 -3.8695 -3.8695 -3.8113 -3.8113 -3.7811 -3.7811 -0.2524 -0.2524 4.2096 4.2096 4.6098 4.6098 5.2944 5.2944 6.9533 6.9533 10.4436 10.4436 11.4882 11.4882 13.2993 13.2993 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -8.2627 -8.2627 -6.0107 -6.0107 -5.9877 -5.9877 -3.8696 -3.8696 -3.8114 -3.8114 -3.7811 -3.7811 -0.2537 -0.2537 4.2124 4.2124 4.6132 4.6132 5.2979 5.2979 6.9464 6.9464 10.4441 10.4441 11.4894 11.4894 13.2962 13.2962 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -8.1539 -8.1539 -6.0004 -6.0004 -5.9228 -5.9228 -3.8352 -3.8352 -3.7856 -3.7856 -3.7172 -3.7172 1.5499 1.5499 2.2448 2.2448 2.3292 2.3292 4.5275 4.5275 9.4934 9.4934 10.4131 10.4131 12.7247 12.7247 12.9644 12.9644 k = 0.5000 0.5000 0.0125 ( 2536 PWs) bands (ev): -8.1536 -8.1536 -6.0004 -6.0004 -5.9228 -5.9228 -3.8351 -3.8351 -3.7858 -3.7858 -3.7173 -3.7173 1.5509 1.5509 2.2460 2.2460 2.3305 2.3305 4.5252 4.5252 9.4882 9.4882 10.4077 10.4077 12.7038 12.7038 12.9702 12.9702 k = 0.5000 0.5000 0.0250 ( 2520 PWs) bands (ev): -8.1528 -8.1528 -6.0003 -6.0003 -5.9231 -5.9231 -3.8348 -3.8348 -3.7863 -3.7863 -3.7175 -3.7175 1.5542 1.5542 2.2494 2.2494 2.3343 2.3343 4.5184 4.5184 9.4727 9.4727 10.3917 10.3917 12.6433 12.6433 12.9876 12.9876 k = 0.5000 0.5000 0.0375 ( 2520 PWs) bands (ev): -8.1514 -8.1514 -6.0002 -6.0002 -5.9235 -5.9235 -3.8343 -3.8343 -3.7873 -3.7873 -3.7178 -3.7178 1.5596 1.5596 2.2551 2.2551 2.3406 2.3406 4.5071 4.5071 9.4470 9.4470 10.3653 10.3653 12.5481 12.5481 13.0165 13.0165 k = 0.5000 0.5000 0.0500 ( 2520 PWs) bands (ev): -8.1495 -8.1495 -6.0000 -6.0000 -5.9242 -5.9242 -3.8336 -3.8336 -3.7886 -3.7886 -3.7184 -3.7184 1.5671 1.5671 2.2631 2.2631 2.3494 2.3494 4.4914 4.4914 9.4116 9.4116 10.3289 10.3289 12.4249 12.4249 13.0567 13.0567 k = 0.5000 0.5000 0.0625 ( 2528 PWs) bands (ev): -8.1471 -8.1471 -5.9999 -5.9999 -5.9250 -5.9250 -3.8328 -3.8328 -3.7904 -3.7904 -3.7190 -3.7190 1.5767 1.5767 2.2733 2.2733 2.3608 2.3608 4.4716 4.4716 9.3668 9.3668 10.2830 10.2830 12.2803 12.2803 13.1079 13.1079 k = 0.5000 0.5000 0.0750 ( 2528 PWs) bands (ev): -8.1441 -8.1441 -5.9997 -5.9997 -5.9261 -5.9261 -3.8318 -3.8318 -3.7924 -3.7924 -3.7198 -3.7198 1.5885 1.5885 2.2857 2.2857 2.3745 2.3745 4.4479 4.4479 9.3132 9.3132 10.2284 10.2284 12.1198 12.1198 13.1701 13.1701 k = 0.5000 0.5000 0.0875 ( 2528 PWs) bands (ev): -8.1407 -8.1407 -5.9994 -5.9994 -5.9273 -5.9273 -3.8306 -3.8306 -3.7948 -3.7948 -3.7208 -3.7208 1.6023 1.6023 2.3002 2.3002 2.3908 2.3908 4.4205 4.4205 9.2513 9.2513 10.1658 10.1658 11.9481 11.9481 13.2428 13.2428 k = 0.5000 0.5000 0.1000 ( 2528 PWs) bands (ev): -8.1367 -8.1367 -5.9991 -5.9991 -5.9286 -5.9286 -3.8292 -3.8292 -3.7976 -3.7976 -3.7218 -3.7218 1.6183 1.6183 2.3169 2.3169 2.4094 2.4094 4.3897 4.3897 9.1819 9.1819 10.0959 10.0959 11.7686 11.7686 13.3258 13.3258 k = 0.5000 0.5000 0.1125 ( 2536 PWs) bands (ev): -8.1323 -8.1323 -5.9989 -5.9989 -5.9302 -5.9302 -3.8277 -3.8277 -3.8007 -3.8007 -3.7230 -3.7230 1.6363 1.6363 2.3355 2.3355 2.4303 2.4303 4.3559 4.3559 9.1056 9.1056 10.0196 10.0196 11.5841 11.5841 13.4187 13.4187 k = 0.5000 0.5000 0.1250 ( 2536 PWs) bands (ev): -8.1275 -8.1275 -5.9986 -5.9986 -5.9319 -5.9319 -3.8260 -3.8260 -3.8040 -3.8040 -3.7243 -3.7243 1.6563 1.6563 2.3562 2.3562 2.4535 2.4535 4.3194 4.3194 9.0231 9.0231 9.9377 9.9377 11.3966 11.3966 13.5210 13.5210 k = 0.5000 0.5000 0.1375 ( 2540 PWs) bands (ev): -8.1222 -8.1222 -5.9983 -5.9983 -5.9337 -5.9337 -3.8242 -3.8242 -3.8076 -3.8076 -3.7257 -3.7257 1.6783 1.6783 2.3787 2.3787 2.4789 2.4789 4.2804 4.2804 8.9351 8.9351 9.8509 9.8509 11.2077 11.2077 13.6324 13.6324 k = 0.5000 0.5000 0.1500 ( 2532 PWs) bands (ev): -8.1166 -8.1166 -5.9979 -5.9979 -5.9356 -5.9356 -3.8222 -3.8222 -3.8115 -3.8115 -3.7272 -3.7272 1.7022 1.7022 2.4030 2.4030 2.5065 2.5065 4.2395 4.2395 8.8423 8.8423 9.7600 9.7600 11.0185 11.0185 13.7525 13.7525 k = 0.5000 0.5000 0.1625 ( 2524 PWs) bands (ev): -8.1105 -8.1105 -5.9975 -5.9975 -5.9377 -5.9377 -3.8200 -3.8200 -3.8156 -3.8156 -3.7288 -3.7288 1.7280 1.7280 2.4291 2.4291 2.5362 2.5362 4.1969 4.1969 8.7452 8.7452 9.6657 9.6657 10.8302 10.8302 13.8809 13.8809 k = 0.5000 0.5000 0.1750 ( 2524 PWs) bands (ev): -8.1042 -8.1042 -5.9971 -5.9971 -5.9400 -5.9400 -3.8199 -3.8199 -3.8178 -3.8178 -3.7304 -3.7304 1.7556 1.7556 2.4567 2.4567 2.5678 2.5678 4.1530 4.1530 8.6446 8.6446 9.5688 9.5688 10.6434 10.6434 14.0171 14.0171 k = 0.5000 0.5000 0.1875 ( 2524 PWs) bands (ev): -8.0976 -8.0976 -5.9968 -5.9968 -5.9423 -5.9423 -3.8244 -3.8244 -3.8155 -3.8155 -3.7322 -3.7322 1.7850 1.7850 2.4858 2.4858 2.6013 2.6013 4.1082 4.1082 8.5411 8.5411 9.4698 9.4698 10.4589 10.4589 14.1606 14.1606 k = 0.5000 0.5000 0.2000 ( 2528 PWs) bands (ev): -8.0907 -8.0907 -5.9964 -5.9964 -5.9448 -5.9448 -3.8291 -3.8291 -3.8130 -3.8130 -3.7340 -3.7340 1.8160 1.8160 2.5162 2.5162 2.6366 2.6366 4.0628 4.0628 8.4352 8.4352 9.3695 9.3695 10.2772 10.2772 14.3110 14.3110 k = 0.5000 0.5000 0.2125 ( 2520 PWs) bands (ev): -8.0836 -8.0836 -5.9960 -5.9960 -5.9473 -5.9473 -3.8338 -3.8338 -3.8105 -3.8105 -3.7358 -3.7358 1.8486 1.8486 2.5478 2.5478 2.6736 2.6736 4.0171 4.0171 8.3276 8.3276 9.2682 9.2682 10.0988 10.0988 14.4680 14.4680 k = 0.5000 0.5000 0.2250 ( 2520 PWs) bands (ev): -8.0764 -8.0764 -5.9957 -5.9957 -5.9499 -5.9499 -3.8386 -3.8386 -3.8079 -3.8079 -3.7377 -3.7377 1.8828 1.8828 2.5804 2.5804 2.7121 2.7121 3.9715 3.9715 8.2186 8.2186 9.1667 9.1667 9.9241 9.9241 14.6309 14.6309 k = 0.5000 0.5000 0.2375 ( 2528 PWs) bands (ev): -8.0690 -8.0690 -5.9953 -5.9953 -5.9525 -5.9525 -3.8436 -3.8436 -3.8052 -3.8052 -3.7397 -3.7397 1.9182 1.9182 2.6139 2.6139 2.7519 2.7519 3.9262 3.9262 8.1089 8.1089 9.0654 9.0654 9.7536 9.7536 14.7993 14.7993 k = 0.5000 0.5000 0.2500 ( 2528 PWs) bands (ev): -8.0615 -8.0615 -5.9950 -5.9950 -5.9552 -5.9552 -3.8486 -3.8486 -3.8025 -3.8025 -3.7416 -3.7416 1.9549 1.9549 2.6481 2.6481 2.7930 2.7930 3.8816 3.8816 7.9989 7.9989 8.9648 8.9648 9.5876 9.5876 14.9728 14.9728 k = 0.5000 0.5000 0.2625 ( 2512 PWs) bands (ev): -8.0540 -8.0540 -5.9946 -5.9946 -5.9579 -5.9579 -3.8535 -3.8535 -3.7998 -3.7998 -3.7435 -3.7435 1.9926 1.9926 2.6827 2.6827 2.8351 2.8351 3.8380 3.8380 7.8892 7.8892 8.8654 8.8654 9.4265 9.4265 15.1509 15.1509 k = 0.5000 0.5000 0.2750 ( 2512 PWs) bands (ev): -8.0465 -8.0465 -5.9943 -5.9943 -5.9606 -5.9606 -3.8584 -3.8584 -3.7971 -3.7971 -3.7454 -3.7454 2.0312 2.0312 2.7175 2.7175 2.8780 2.8780 3.7956 3.7956 7.7802 7.7802 8.7676 8.7676 9.2706 9.2706 15.3330 15.3330 k = 0.5000 0.5000 0.2875 ( 2520 PWs) bands (ev): -8.0390 -8.0390 -5.9941 -5.9941 -5.9634 -5.9634 -3.8633 -3.8633 -3.7944 -3.7944 -3.7473 -3.7473 2.0706 2.0706 2.7523 2.7523 2.9216 2.9216 3.7547 3.7547 7.6723 7.6723 8.6718 8.6718 9.1202 9.1202 15.5185 15.5185 k = 0.5000 0.5000 0.3000 ( 2512 PWs) bands (ev): -8.0317 -8.0317 -5.9938 -5.9938 -5.9661 -5.9661 -3.8681 -3.8681 -3.7917 -3.7917 -3.7492 -3.7492 2.1104 2.1104 2.7868 2.7868 2.9656 2.9656 3.7156 3.7156 7.5662 7.5662 8.5785 8.5785 8.9756 8.9756 15.7070 15.7070 k = 0.5000 0.5000 0.3125 ( 2524 PWs) bands (ev): -8.0244 -8.0244 -5.9936 -5.9936 -5.9687 -5.9687 -3.8728 -3.8728 -3.7891 -3.7891 -3.7510 -3.7510 2.1504 2.1504 2.8208 2.8208 3.0098 3.0098 3.6784 3.6784 7.4622 7.4622 8.4881 8.4881 8.8372 8.8372 15.8976 15.8976 k = 0.5000 0.5000 0.3250 ( 2516 PWs) bands (ev): -8.0174 -8.0174 -5.9934 -5.9934 -5.9713 -5.9713 -3.8773 -3.8773 -3.7865 -3.7865 -3.7528 -3.7528 2.1904 2.1904 2.8538 2.8538 3.0538 3.0538 3.6436 3.6436 7.3609 7.3609 8.4010 8.4010 8.7054 8.7054 16.0897 16.0897 k = 0.5000 0.5000 0.3375 ( 2516 PWs) bands (ev): -8.0106 -8.0106 -5.9932 -5.9932 -5.9738 -5.9738 -3.8817 -3.8817 -3.7840 -3.7840 -3.7545 -3.7545 2.2301 2.2301 2.8856 2.8856 3.0974 3.0974 3.6112 3.6112 7.2629 7.2629 8.3176 8.3176 8.5804 8.5804 16.2825 16.2825 k = 0.5000 0.5000 0.3500 ( 2512 PWs) bands (ev): -8.0042 -8.0042 -5.9930 -5.9930 -5.9762 -5.9762 -3.8858 -3.8858 -3.7816 -3.7816 -3.7561 -3.7561 2.2691 2.2691 2.9158 2.9158 3.1402 3.1402 3.5816 3.5816 7.1686 7.1686 8.2383 8.2383 8.4626 8.4626 16.4749 16.4749 k = 0.5000 0.5000 0.3625 ( 2512 PWs) bands (ev): -7.9980 -7.9980 -5.9928 -5.9928 -5.9786 -5.9786 -3.8898 -3.8898 -3.7794 -3.7794 -3.7576 -3.7576 2.3071 2.3071 2.9441 2.9441 3.1818 3.1818 3.5549 3.5549 7.0786 7.0786 8.1635 8.1635 8.3524 8.3524 16.6658 16.6658 k = 0.5000 0.5000 0.3750 ( 2520 PWs) bands (ev): -7.9922 -7.9922 -5.9927 -5.9927 -5.9808 -5.9808 -3.8935 -3.8935 -3.7773 -3.7773 -3.7591 -3.7591 2.3437 2.3437 2.9701 2.9701 3.2220 3.2220 3.5313 3.5313 6.9936 6.9936 8.0935 8.0935 8.2500 8.2500 16.8538 16.8538 k = 0.5000 0.5000 0.3875 ( 2520 PWs) bands (ev): -7.9868 -7.9868 -5.9926 -5.9926 -5.9828 -5.9828 -3.8969 -3.8969 -3.7753 -3.7753 -3.7604 -3.7604 2.3786 2.3786 2.9935 2.9935 3.2602 3.2602 3.5109 3.5109 6.9140 6.9140 8.0288 8.0288 8.1559 8.1559 17.0371 17.0371 k = 0.5000 0.5000 0.4000 ( 2504 PWs) bands (ev): -7.9819 -7.9819 -5.9924 -5.9924 -5.9846 -5.9846 -3.8999 -3.8999 -3.7735 -3.7735 -3.7616 -3.7616 2.4113 2.4113 3.0140 3.0140 3.2961 3.2961 3.4938 3.4938 6.8406 6.8406 7.9698 7.9698 8.0705 8.0705 17.2136 17.2136 k = 0.5000 0.5000 0.4125 ( 2512 PWs) bands (ev): -7.9775 -7.9775 -5.9923 -5.9923 -5.9863 -5.9863 -3.9028 -3.9028 -3.7719 -3.7719 -3.7627 -3.7627 2.4414 2.4414 3.0316 3.0316 3.3291 3.3291 3.4799 3.4799 6.7738 6.7738 7.9167 7.9167 7.9940 7.9940 17.3806 17.3806 k = 0.5000 0.5000 0.4250 ( 2508 PWs) bands (ev): -7.9736 -7.9736 -5.9922 -5.9922 -5.9878 -5.9878 -3.9052 -3.9052 -3.7704 -3.7704 -3.7636 -3.7636 2.4686 2.4686 3.0461 3.0461 3.3589 3.3589 3.4691 3.4691 6.7145 6.7145 7.8699 7.8699 7.9269 7.9269 17.5342 17.5342 k = 0.5000 0.5000 0.4375 ( 2504 PWs) bands (ev): -7.9702 -7.9702 -5.9921 -5.9921 -5.9890 -5.9890 -3.9073 -3.9073 -3.7691 -3.7691 -3.7644 -3.7644 2.4923 2.4923 3.0576 3.0576 3.3851 3.3851 3.4611 3.4611 6.6630 6.6630 7.8297 7.8297 7.8694 7.8694 17.6693 17.6693 k = 0.5000 0.5000 0.4500 ( 2512 PWs) bands (ev): -7.9674 -7.9674 -5.9921 -5.9921 -5.9901 -5.9901 -3.9091 -3.9091 -3.7682 -3.7682 -3.7651 -3.7651 2.5123 2.5123 3.0664 3.0664 3.4072 3.4072 3.4555 3.4555 6.6201 6.6201 7.7965 7.7965 7.8219 7.8219 17.7789 17.7789 k = 0.5000 0.5000 0.4625 ( 2512 PWs) bands (ev): -7.9652 -7.9652 -5.9921 -5.9921 -5.9910 -5.9910 -3.9104 -3.9104 -3.7674 -3.7674 -3.7656 -3.7656 2.5283 2.5283 3.0728 3.0728 3.4248 3.4248 3.4518 3.4518 6.5861 6.5861 7.7703 7.7703 7.7846 7.7846 17.8567 17.8568 k = 0.5000 0.5000 0.4750 ( 2512 PWs) bands (ev): -7.9637 -7.9637 -5.9921 -5.9921 -5.9916 -5.9916 -3.9114 -3.9114 -3.7668 -3.7668 -3.7660 -3.7660 2.5399 2.5399 3.0771 3.0771 3.4376 3.4376 3.4495 3.4495 6.5615 6.5615 7.7515 7.7515 7.7579 7.7579 17.9036 17.9036 k = 0.5000 0.5000 0.4875 ( 2512 PWs) bands (ev): -7.9627 -7.9627 -5.9920 -5.9920 -5.9919 -5.9919 -3.9120 -3.9120 -3.7664 -3.7664 -3.7662 -3.7662 2.5469 2.5469 3.0795 3.0795 3.4454 3.4454 3.4483 3.4483 6.5467 6.5467 7.7401 7.7401 7.7417 7.7417 17.9273 17.9273 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -7.9624 -7.9624 -5.9920 -5.9920 -5.9920 -5.9920 -3.9122 -3.9122 -3.7663 -3.7663 -3.7663 -3.7663 2.5493 2.5493 3.0803 3.0803 3.4480 3.4480 3.4480 3.4480 6.5417 6.5417 7.7364 7.7364 7.7364 7.7364 17.9345 17.9345 Writing output data file TlBr.save init_run : 0.16s CPU 0.29s WALL ( 1 calls) electrons : 34.52s CPU 36.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.51s CPU 36.50s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 307 calls) cegterg : 31.84s CPU 32.42s WALL ( 340 calls) Called by sum_band: Called by *egterg: h_psi : 13.86s CPU 14.29s WALL ( 5101 calls) s_psi : 0.42s CPU 0.46s WALL ( 5101 calls) g_psi : 0.04s CPU 0.05s WALL ( 4454 calls) cdiaghg : 16.62s CPU 16.96s WALL ( 4761 calls) cegterg:over : 1.08s CPU 1.03s WALL ( 4454 calls) cegterg:upda : 0.84s CPU 0.83s WALL ( 4454 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 735 calls) cdiaghg:chol : 0.94s CPU 0.84s WALL ( 4761 calls) cdiaghg:inve : 0.46s CPU 0.44s WALL ( 4761 calls) cdiaghg:para : 0.88s CPU 0.98s WALL ( 9522 calls) Called by h_psi: h_psi:vloc : 12.69s CPU 13.18s WALL ( 5101 calls) h_psi:vnl : 1.14s CPU 1.09s WALL ( 5101 calls) add_vuspsi : 0.62s CPU 0.56s WALL ( 5101 calls) General routines calbec : 0.51s CPU 0.51s WALL ( 5101 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.97s CPU 12.35s WALL ( 279512 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.09s WALL ( 614 calls) Parallel routines fft_scatter : 5.98s CPU 6.16s WALL ( 279535 calls) PWSCF : 0m41.89s CPU 1m 7.40s WALL This run was terminated on: 16: 5:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=