Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:47:51 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: ./CaB6.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 44 24 7 1318 556 93 Max 47 25 8 1320 567 96 Sum 1597 885 277 47497 20197 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.8329 a.u. unit-cell volume = 480.5849 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.832914 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 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= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0131579 -0.0000000), wk = 0.0034014 k( 3) = ( 0.0000000 0.0263158 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0000000 0.0394737 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.0526316 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0000000 0.0657895 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0000000 0.0789474 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0000000 0.0921053 -0.0000000), wk = 0.0034014 k( 9) = ( 0.0000000 0.1052632 -0.0000000), wk = 0.0034014 k( 10) = ( 0.0000000 0.1184210 -0.0000000), wk = 0.0034014 k( 11) = ( 0.0000000 0.1315790 -0.0000000), wk = 0.0034014 k( 12) = ( 0.0000000 0.1447368 -0.0000000), wk = 0.0034014 k( 13) = ( 0.0000000 0.1578947 -0.0000000), wk = 0.0034014 k( 14) = ( 0.0000000 0.1710526 -0.0000000), wk = 0.0034014 k( 15) = ( 0.0000000 0.1842105 -0.0000000), wk = 0.0034014 k( 16) = ( 0.0000000 0.1973684 -0.0000000), wk = 0.0034014 k( 17) = ( 0.0000000 0.2105263 -0.0000000), wk = 0.0034014 k( 18) = ( 0.0000000 0.2236842 -0.0000000), wk = 0.0034014 k( 19) = ( 0.0000000 0.2368421 -0.0000000), wk = 0.0034014 k( 20) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0034014 k( 21) = ( 0.0000000 0.2631579 -0.0000000), wk = 0.0034014 k( 22) = ( 0.0000000 0.2763158 -0.0000000), wk = 0.0034014 k( 23) = ( 0.0000000 0.2894737 -0.0000000), wk = 0.0034014 k( 24) = ( 0.0000000 0.3026316 -0.0000000), wk = 0.0034014 k( 25) = ( 0.0000000 0.3157895 -0.0000000), wk = 0.0034014 k( 26) = ( 0.0000000 0.3289474 -0.0000000), wk = 0.0034014 k( 27) = ( 0.0000000 0.3421053 -0.0000000), wk = 0.0034014 k( 28) = ( 0.0000000 0.3552632 -0.0000000), wk = 0.0034014 k( 29) = ( 0.0000000 0.3684211 -0.0000000), wk = 0.0034014 k( 30) = ( 0.0000000 0.3815789 -0.0000000), wk = 0.0034014 k( 31) = ( 0.0000000 0.3947368 -0.0000000), wk = 0.0034014 k( 32) = ( 0.0000000 0.4078947 -0.0000000), wk = 0.0034014 k( 33) = ( 0.0000000 0.4210526 -0.0000000), wk = 0.0034014 k( 34) = ( 0.0000000 0.4342105 -0.0000000), wk = 0.0034014 k( 35) = ( 0.0000000 0.4473684 -0.0000000), wk = 0.0034014 k( 36) = ( 0.0000000 0.4605263 -0.0000000), wk = 0.0034014 k( 37) = ( 0.0000000 0.4736842 -0.0000000), wk = 0.0034014 k( 38) = ( 0.0000000 0.4868421 -0.0000000), wk = 0.0034014 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 41) = ( 0.0131579 0.5000000 -0.0000000), wk = 0.0034014 k( 42) = ( 0.0263158 0.5000000 -0.0000000), wk = 0.0034014 k( 43) = ( 0.0394737 0.5000000 -0.0000000), wk = 0.0034014 k( 44) = ( 0.0526316 0.5000000 -0.0000000), wk = 0.0034014 k( 45) = ( 0.0657895 0.5000000 -0.0000000), wk = 0.0034014 k( 46) = ( 0.0789474 0.5000000 -0.0000000), wk = 0.0034014 k( 47) = ( 0.0921053 0.5000000 -0.0000000), wk = 0.0034014 k( 48) = ( 0.1052632 0.5000000 -0.0000000), wk = 0.0034014 k( 49) = ( 0.1184210 0.5000000 -0.0000000), wk = 0.0034014 k( 50) = ( 0.1315790 0.5000000 -0.0000000), wk = 0.0034014 k( 51) = ( 0.1447368 0.5000000 -0.0000000), wk = 0.0034014 k( 52) = ( 0.1578947 0.5000000 -0.0000000), wk = 0.0034014 k( 53) = ( 0.1710526 0.5000000 -0.0000000), wk = 0.0034014 k( 54) = ( 0.1842105 0.5000000 -0.0000000), wk = 0.0034014 k( 55) = ( 0.1973684 0.5000000 -0.0000000), wk = 0.0034014 k( 56) = ( 0.2105263 0.5000000 -0.0000000), wk = 0.0034014 k( 57) = ( 0.2236842 0.5000000 -0.0000000), wk = 0.0034014 k( 58) = ( 0.2368421 0.5000000 -0.0000000), wk = 0.0034014 k( 59) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0034014 k( 60) = ( 0.2631579 0.5000000 -0.0000000), wk = 0.0034014 k( 61) = ( 0.2763158 0.5000000 -0.0000000), wk = 0.0034014 k( 62) = ( 0.2894737 0.5000000 -0.0000000), wk = 0.0034014 k( 63) = ( 0.3026316 0.5000000 -0.0000000), wk = 0.0034014 k( 64) = ( 0.3157895 0.5000000 -0.0000000), wk = 0.0034014 k( 65) = ( 0.3289474 0.5000000 -0.0000000), wk = 0.0034014 k( 66) = ( 0.3421053 0.5000000 -0.0000000), wk = 0.0034014 k( 67) = ( 0.3552632 0.5000000 -0.0000000), wk = 0.0034014 k( 68) = ( 0.3684211 0.5000000 -0.0000000), wk = 0.0034014 k( 69) = ( 0.3815789 0.5000000 -0.0000000), wk = 0.0034014 k( 70) = ( 0.3947368 0.5000000 -0.0000000), wk = 0.0034014 k( 71) = ( 0.4078947 0.5000000 -0.0000000), wk = 0.0034014 k( 72) = ( 0.4210526 0.5000000 -0.0000000), wk = 0.0034014 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034014 k( 74) = ( 0.4473684 0.5000000 -0.0000000), wk = 0.0034014 k( 75) = ( 0.4605263 0.5000000 -0.0000000), wk = 0.0034014 k( 76) = ( 0.4736842 0.5000000 -0.0000000), wk = 0.0034014 k( 77) = ( 0.4868421 0.5000000 -0.0000000), wk = 0.0034014 k( 78) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 79) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 80) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0034014 k( 81) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0034014 k( 82) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0034014 k( 83) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0034014 k( 84) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0034014 k( 85) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0034014 k( 86) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0034014 k( 87) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0034014 k( 88) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0034014 k( 89) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0034014 k( 90) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0034014 k( 91) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0034014 k( 92) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0034014 k( 93) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0034014 k( 94) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0034014 k( 95) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0034014 k( 96) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0034014 k( 97) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034014 k( 98) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0034014 k( 99) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0034014 k( 100) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0034014 k( 101) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0034014 k( 102) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0034014 k( 103) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0034014 k( 104) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0034014 k( 105) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0034014 k( 106) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0034014 k( 107) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0034014 k( 108) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0034014 k( 109) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0034014 k( 110) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0034014 k( 111) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0034014 k( 112) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0034014 k( 113) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0034014 k( 114) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0034014 k( 115) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0034014 k( 116) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0034014 k( 117) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0034014 k( 118) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0034014 k( 119) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0034014 k( 120) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0034014 k( 121) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0034014 k( 122) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0034014 k( 123) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0034014 k( 124) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0034014 k( 125) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0034014 k( 126) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0034014 k( 127) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0034014 k( 128) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0034014 k( 129) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0034014 k( 130) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0034014 k( 131) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0034014 k( 132) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0034014 k( 136) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0034014 k( 137) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0034014 k( 138) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0034014 k( 139) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0034014 k( 140) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0034014 k( 141) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0034014 k( 142) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0034014 k( 143) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0034014 k( 144) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0034014 k( 145) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034014 k( 146) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0034014 k( 147) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0034014 k( 148) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0034014 k( 149) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0034014 k( 150) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0034014 k( 151) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0034014 k( 152) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0034014 k( 153) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0034014 k( 154) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0034014 k( 155) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0034014 k( 156) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034014 k( 157) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0034014 k( 158) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0034014 k( 159) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0034014 k( 160) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0034014 k( 161) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0034014 k( 162) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0034014 k( 163) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0034014 k( 164) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0034014 k( 165) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0034014 k( 166) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0034014 k( 167) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 168) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0034014 k( 169) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0034014 k( 170) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0034014 k( 171) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0034014 k( 172) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0034014 k( 173) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0034014 k( 174) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0034014 k( 175) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0034014 k( 176) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0034014 k( 177) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0034014 k( 178) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034014 k( 179) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0034014 k( 180) = ( 0.3484849 0.3484848 0.3484848), wk = 0.0034014 k( 181) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0034014 k( 182) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0034014 k( 183) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0034014 k( 184) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0034014 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0034014 k( 186) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0034014 k( 187) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0034014 k( 188) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0034014 k( 189) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034014 k( 190) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0034014 k( 191) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0034014 k( 192) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0034014 k( 193) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0034014 k( 194) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0034014 k( 195) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0034014 k( 196) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0034014 k( 197) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0034014 k( 198) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0034014 k( 199) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0034014 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 202) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034014 k( 203) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034014 k( 204) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034014 k( 205) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034014 k( 206) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034014 k( 207) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034014 k( 208) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034014 k( 209) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034014 k( 210) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034014 k( 211) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034014 k( 212) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034014 k( 213) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034014 k( 214) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034014 k( 215) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034014 k( 216) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034014 k( 217) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0034014 k( 218) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034014 k( 219) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034014 k( 220) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034014 k( 221) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034014 k( 222) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034014 k( 223) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034014 k( 224) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034014 k( 225) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034014 k( 226) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034014 k( 227) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034014 k( 228) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034014 k( 229) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034014 k( 230) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034014 k( 231) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034014 k( 232) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034014 k( 233) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034014 k( 234) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034014 k( 235) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034014 k( 236) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034014 k( 237) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034014 k( 238) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034014 k( 239) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0034014 k( 240) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034014 k( 241) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034014 k( 242) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034014 k( 243) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034014 k( 244) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034014 k( 245) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034014 k( 246) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034014 k( 247) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034014 k( 248) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034014 k( 249) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034014 k( 250) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034014 k( 251) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034014 k( 252) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034014 k( 253) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034014 k( 254) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034014 k( 255) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034014 k( 256) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 257) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034014 k( 258) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034014 k( 259) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034014 k( 260) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034014 k( 261) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034014 k( 262) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034014 k( 263) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034014 k( 264) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034014 k( 265) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034014 k( 266) = ( 0.5000000 0.5000000 0.1315789), wk = 0.0034014 k( 267) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034014 k( 268) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034014 k( 269) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034014 k( 270) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034014 k( 271) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034014 k( 272) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034014 k( 273) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034014 k( 274) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034014 k( 275) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034014 k( 276) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034014 k( 277) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034014 k( 278) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034014 k( 279) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034014 k( 280) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034014 k( 281) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034014 k( 282) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034014 k( 283) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034014 k( 284) = ( 0.5000000 0.5000000 0.3684210), wk = 0.0034014 k( 285) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034014 k( 286) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034014 k( 287) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034014 k( 288) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034014 k( 289) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034014 k( 290) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034014 k( 291) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034014 k( 292) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034014 k( 293) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034014 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0131579 0.0000000), wk = 0.0034014 k( 3) = ( 0.0000000 0.0263158 0.0000000), wk = 0.0034014 k( 4) = ( 0.0000000 0.0394737 0.0000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.0526316 0.0000000), wk = 0.0034014 k( 6) = ( 0.0000000 0.0657895 0.0000000), wk = 0.0034014 k( 7) = ( 0.0000000 0.0789474 0.0000000), wk = 0.0034014 k( 8) = ( 0.0000000 0.0921053 0.0000000), wk = 0.0034014 k( 9) = ( 0.0000000 0.1052632 0.0000000), wk = 0.0034014 k( 10) = ( 0.0000000 0.1184210 0.0000000), wk = 0.0034014 k( 11) = ( 0.0000000 0.1315790 0.0000000), wk = 0.0034014 k( 12) = ( 0.0000000 0.1447368 0.0000000), wk = 0.0034014 k( 13) = ( 0.0000000 0.1578947 0.0000000), wk = 0.0034014 k( 14) = ( 0.0000000 0.1710526 0.0000000), wk = 0.0034014 k( 15) = ( 0.0000000 0.1842105 0.0000000), wk = 0.0034014 k( 16) = ( 0.0000000 0.1973684 0.0000000), wk = 0.0034014 k( 17) = ( 0.0000000 0.2105263 0.0000000), wk = 0.0034014 k( 18) = ( 0.0000000 0.2236842 0.0000000), wk = 0.0034014 k( 19) = ( 0.0000000 0.2368421 0.0000000), wk = 0.0034014 k( 20) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034014 k( 21) = ( 0.0000000 0.2631579 0.0000000), wk = 0.0034014 k( 22) = ( 0.0000000 0.2763158 0.0000000), wk = 0.0034014 k( 23) = ( 0.0000000 0.2894737 0.0000000), wk = 0.0034014 k( 24) = ( 0.0000000 0.3026316 0.0000000), wk = 0.0034014 k( 25) = ( 0.0000000 0.3157895 0.0000000), wk = 0.0034014 k( 26) = ( 0.0000000 0.3289474 0.0000000), wk = 0.0034014 k( 27) = ( 0.0000000 0.3421053 0.0000000), wk = 0.0034014 k( 28) = ( 0.0000000 0.3552632 0.0000000), wk = 0.0034014 k( 29) = ( 0.0000000 0.3684211 0.0000000), wk = 0.0034014 k( 30) = ( 0.0000000 0.3815789 0.0000000), wk = 0.0034014 k( 31) = ( 0.0000000 0.3947368 0.0000000), wk = 0.0034014 k( 32) = ( 0.0000000 0.4078947 0.0000000), wk = 0.0034014 k( 33) = ( 0.0000000 0.4210526 0.0000000), wk = 0.0034014 k( 34) = ( 0.0000000 0.4342105 0.0000000), wk = 0.0034014 k( 35) = ( 0.0000000 0.4473684 0.0000000), wk = 0.0034014 k( 36) = ( 0.0000000 0.4605263 0.0000000), wk = 0.0034014 k( 37) = ( 0.0000000 0.4736842 0.0000000), wk = 0.0034014 k( 38) = ( 0.0000000 0.4868421 0.0000000), wk = 0.0034014 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 41) = ( 0.0131579 0.5000000 0.0000000), wk = 0.0034014 k( 42) = ( 0.0263158 0.5000000 0.0000000), wk = 0.0034014 k( 43) = ( 0.0394737 0.5000000 0.0000000), wk = 0.0034014 k( 44) = ( 0.0526316 0.5000000 0.0000000), wk = 0.0034014 k( 45) = ( 0.0657895 0.5000000 0.0000000), wk = 0.0034014 k( 46) = ( 0.0789474 0.5000000 0.0000000), wk = 0.0034014 k( 47) = ( 0.0921053 0.5000000 0.0000000), wk = 0.0034014 k( 48) = ( 0.1052632 0.5000000 0.0000000), wk = 0.0034014 k( 49) = ( 0.1184210 0.5000000 0.0000000), wk = 0.0034014 k( 50) = ( 0.1315790 0.5000000 0.0000000), wk = 0.0034014 k( 51) = ( 0.1447368 0.5000000 0.0000000), wk = 0.0034014 k( 52) = ( 0.1578947 0.5000000 0.0000000), wk = 0.0034014 k( 53) = ( 0.1710526 0.5000000 0.0000000), wk = 0.0034014 k( 54) = ( 0.1842105 0.5000000 0.0000000), wk = 0.0034014 k( 55) = ( 0.1973684 0.5000000 0.0000000), wk = 0.0034014 k( 56) = ( 0.2105263 0.5000000 0.0000000), wk = 0.0034014 k( 57) = ( 0.2236842 0.5000000 0.0000000), wk = 0.0034014 k( 58) = ( 0.2368421 0.5000000 0.0000000), wk = 0.0034014 k( 59) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0034014 k( 60) = ( 0.2631579 0.5000000 0.0000000), wk = 0.0034014 k( 61) = ( 0.2763158 0.5000000 0.0000000), wk = 0.0034014 k( 62) = ( 0.2894737 0.5000000 0.0000000), wk = 0.0034014 k( 63) = ( 0.3026316 0.5000000 0.0000000), wk = 0.0034014 k( 64) = ( 0.3157895 0.5000000 0.0000000), wk = 0.0034014 k( 65) = ( 0.3289474 0.5000000 0.0000000), wk = 0.0034014 k( 66) = ( 0.3421053 0.5000000 0.0000000), wk = 0.0034014 k( 67) = ( 0.3552632 0.5000000 0.0000000), wk = 0.0034014 k( 68) = ( 0.3684211 0.5000000 0.0000000), wk = 0.0034014 k( 69) = ( 0.3815789 0.5000000 0.0000000), wk = 0.0034014 k( 70) = ( 0.3947368 0.5000000 0.0000000), wk = 0.0034014 k( 71) = ( 0.4078947 0.5000000 0.0000000), wk = 0.0034014 k( 72) = ( 0.4210526 0.5000000 0.0000000), wk = 0.0034014 k( 73) = ( 0.4342105 0.5000000 -0.0000000), wk = 0.0034014 k( 74) = ( 0.4473684 0.5000000 0.0000000), wk = 0.0034014 k( 75) = ( 0.4605263 0.5000000 0.0000000), wk = 0.0034014 k( 76) = ( 0.4736842 0.5000000 0.0000000), wk = 0.0034014 k( 77) = ( 0.4868421 0.5000000 0.0000000), wk = 0.0034014 k( 78) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 79) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 80) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0034014 k( 81) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0034014 k( 82) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0034014 k( 83) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0034014 k( 84) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0034014 k( 85) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0034014 k( 86) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0034014 k( 87) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0034014 k( 88) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0034014 k( 89) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0034014 k( 90) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0034014 k( 91) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0034014 k( 92) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0034014 k( 93) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0034014 k( 94) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0034014 k( 95) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0034014 k( 96) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0034014 k( 97) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034014 k( 98) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0034014 k( 99) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0034014 k( 100) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0034014 k( 101) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0034014 k( 102) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0034014 k( 103) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0034014 k( 104) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0034014 k( 105) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0034014 k( 106) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0034014 k( 107) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0034014 k( 108) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0034014 k( 109) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0034014 k( 110) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0034014 k( 111) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0034014 k( 112) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0034014 k( 113) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0034014 k( 114) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0034014 k( 115) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0034014 k( 116) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0034014 k( 117) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0034014 k( 118) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0034014 k( 119) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0034014 k( 120) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0034014 k( 121) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0034014 k( 122) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0034014 k( 123) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0034014 k( 124) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0034014 k( 125) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0034014 k( 126) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0034014 k( 127) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0034014 k( 128) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0034014 k( 129) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0034014 k( 130) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0034014 k( 131) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0034014 k( 132) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0034014 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 135) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0034014 k( 136) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0034014 k( 137) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0034014 k( 138) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0034014 k( 139) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0034014 k( 140) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0034014 k( 141) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0034014 k( 142) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0034014 k( 143) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0034014 k( 144) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0034014 k( 145) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0034014 k( 146) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0034014 k( 147) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0034014 k( 148) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0034014 k( 149) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0034014 k( 150) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0034014 k( 151) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0034014 k( 152) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0034014 k( 153) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0034014 k( 154) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0034014 k( 155) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0034014 k( 156) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034014 k( 157) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0034014 k( 158) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0034014 k( 159) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0034014 k( 160) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0034014 k( 161) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0034014 k( 162) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0034014 k( 163) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0034014 k( 164) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0034014 k( 165) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0034014 k( 166) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0034014 k( 167) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 168) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0034014 k( 169) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0034014 k( 170) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0034014 k( 171) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0034014 k( 172) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0034014 k( 173) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0034014 k( 174) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0034014 k( 175) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0034014 k( 176) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0034014 k( 177) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0034014 k( 178) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034014 k( 179) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0034014 k( 180) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0034014 k( 181) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0034014 k( 182) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0034014 k( 183) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0034014 k( 184) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0034014 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0034014 k( 186) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0034014 k( 187) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0034014 k( 188) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0034014 k( 189) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0034014 k( 190) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0034014 k( 191) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0034014 k( 192) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0034014 k( 193) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0034014 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0034014 k( 195) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0034014 k( 196) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0034014 k( 197) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0034014 k( 198) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0034014 k( 199) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0034014 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 201) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 202) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0034014 k( 203) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0034014 k( 204) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0034014 k( 205) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0034014 k( 206) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0034014 k( 207) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0034014 k( 208) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0034014 k( 209) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0034014 k( 210) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0034014 k( 211) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0034014 k( 212) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0034014 k( 213) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0034014 k( 214) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0034014 k( 215) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0034014 k( 216) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0034014 k( 217) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0034014 k( 218) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0034014 k( 219) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0034014 k( 220) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0034014 k( 221) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0034014 k( 222) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0034014 k( 223) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0034014 k( 224) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0034014 k( 225) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0034014 k( 226) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0034014 k( 227) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0034014 k( 228) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0034014 k( 229) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0034014 k( 230) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0034014 k( 231) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0034014 k( 232) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0034014 k( 233) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0034014 k( 234) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0034014 k( 235) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0034014 k( 236) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0034014 k( 237) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0034014 k( 238) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0034014 k( 239) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0034014 k( 240) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0034014 k( 241) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0034014 k( 242) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0034014 k( 243) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0034014 k( 244) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0034014 k( 245) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0034014 k( 246) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0034014 k( 247) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0034014 k( 248) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0034014 k( 249) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0034014 k( 250) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0034014 k( 251) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0034014 k( 252) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0034014 k( 253) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0034014 k( 254) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0034014 k( 255) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034014 k( 256) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 257) = ( 0.5000000 0.5000000 0.0131579), wk = 0.0034014 k( 258) = ( 0.5000000 0.5000000 0.0263158), wk = 0.0034014 k( 259) = ( 0.5000000 0.5000000 0.0394737), wk = 0.0034014 k( 260) = ( 0.5000000 0.5000000 0.0526316), wk = 0.0034014 k( 261) = ( 0.5000000 0.5000000 0.0657895), wk = 0.0034014 k( 262) = ( 0.5000000 0.5000000 0.0789474), wk = 0.0034014 k( 263) = ( 0.5000000 0.5000000 0.0921053), wk = 0.0034014 k( 264) = ( 0.5000000 0.5000000 0.1052632), wk = 0.0034014 k( 265) = ( 0.5000000 0.5000000 0.1184210), wk = 0.0034014 k( 266) = ( 0.5000000 0.5000000 0.1315790), wk = 0.0034014 k( 267) = ( 0.5000000 0.5000000 0.1447368), wk = 0.0034014 k( 268) = ( 0.5000000 0.5000000 0.1578947), wk = 0.0034014 k( 269) = ( 0.5000000 0.5000000 0.1710526), wk = 0.0034014 k( 270) = ( 0.5000000 0.5000000 0.1842105), wk = 0.0034014 k( 271) = ( 0.5000000 0.5000000 0.1973684), wk = 0.0034014 k( 272) = ( 0.5000000 0.5000000 0.2105263), wk = 0.0034014 k( 273) = ( 0.5000000 0.5000000 0.2236842), wk = 0.0034014 k( 274) = ( 0.5000000 0.5000000 0.2368421), wk = 0.0034014 k( 275) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0034014 k( 276) = ( 0.5000000 0.5000000 0.2631579), wk = 0.0034014 k( 277) = ( 0.5000000 0.5000000 0.2763158), wk = 0.0034014 k( 278) = ( 0.5000000 0.5000000 0.2894737), wk = 0.0034014 k( 279) = ( 0.5000000 0.5000000 0.3026316), wk = 0.0034014 k( 280) = ( 0.5000000 0.5000000 0.3157895), wk = 0.0034014 k( 281) = ( 0.5000000 0.5000000 0.3289474), wk = 0.0034014 k( 282) = ( 0.5000000 0.5000000 0.3421053), wk = 0.0034014 k( 283) = ( 0.5000000 0.5000000 0.3552632), wk = 0.0034014 k( 284) = ( 0.5000000 0.5000000 0.3684211), wk = 0.0034014 k( 285) = ( 0.5000000 0.5000000 0.3815789), wk = 0.0034014 k( 286) = ( 0.5000000 0.5000000 0.3947368), wk = 0.0034014 k( 287) = ( 0.5000000 0.5000000 0.4078947), wk = 0.0034014 k( 288) = ( 0.5000000 0.5000000 0.4210526), wk = 0.0034014 k( 289) = ( 0.5000000 0.5000000 0.4342105), wk = 0.0034014 k( 290) = ( 0.5000000 0.5000000 0.4473684), wk = 0.0034014 k( 291) = ( 0.5000000 0.5000000 0.4605263), wk = 0.0034014 k( 292) = ( 0.5000000 0.5000000 0.4736842), wk = 0.0034014 k( 293) = ( 0.5000000 0.5000000 0.4868421), wk = 0.0034014 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 Dense grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20197 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 36) NL pseudopotentials 0.13 Mb ( 74, 118) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.00 Mb ( 310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 148, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 118, 2, 36) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaB6.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 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 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.8 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.4 secs Computing kpt #: 20 total cpu time spent up to now is 5.6 secs Computing kpt #: 21 total cpu time spent up to now is 5.8 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.5 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.1 secs Computing kpt #: 28 total cpu time spent up to now is 7.3 secs Computing kpt #: 29 total cpu time spent up to now is 7.5 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.2 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.9 secs Computing kpt #: 36 total cpu time spent up to now is 9.2 secs Computing kpt #: 37 total cpu time spent up to now is 9.4 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.9 secs Computing kpt #: 40 total cpu time spent up to now is 10.2 secs Computing kpt #: 41 total cpu time spent up to now is 10.4 secs Computing kpt #: 42 total cpu time spent up to now is 10.7 secs Computing kpt #: 43 total cpu time spent up to now is 10.9 secs Computing kpt #: 44 total cpu time spent up to now is 11.2 secs Computing kpt #: 45 total cpu time spent up to now is 11.4 secs Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 11.9 secs Computing kpt #: 48 total cpu time spent up to now is 12.1 secs Computing kpt #: 49 total cpu time spent up to now is 12.4 secs Computing kpt #: 50 total cpu time spent up to now is 12.7 secs Computing kpt #: 51 total cpu time spent up to now is 12.9 secs Computing kpt #: 52 total cpu time spent up to now is 13.1 secs Computing kpt #: 53 total cpu time spent up to now is 13.4 secs Computing kpt #: 54 total cpu time spent up to now is 13.7 secs Computing kpt #: 55 total cpu time spent up to now is 13.9 secs Computing kpt #: 56 total cpu time spent up to now is 14.2 secs Computing kpt #: 57 total cpu time spent up to now is 14.4 secs Computing kpt #: 58 total cpu time spent up to now is 14.7 secs Computing kpt #: 59 total cpu time spent up to now is 15.0 secs Computing kpt #: 60 total cpu time spent up to now is 15.2 secs Computing kpt #: 61 total cpu time spent up to now is 15.5 secs Computing kpt #: 62 total cpu time spent up to now is 15.7 secs Computing kpt #: 63 total cpu time spent up to now is 16.0 secs Computing kpt #: 64 total cpu time spent up to now is 16.2 secs Computing kpt #: 65 total cpu time spent up to now is 16.5 secs Computing kpt #: 66 total cpu time spent up to now is 16.9 secs Computing kpt #: 67 total cpu time spent up to now is 17.2 secs Computing kpt #: 68 total cpu time spent up to now is 17.5 secs Computing kpt #: 69 total cpu time spent up to now is 17.8 secs Computing kpt #: 70 total cpu time spent up to now is 18.1 secs Computing kpt #: 71 total cpu time spent up to now is 18.4 secs Computing kpt #: 72 total cpu time spent up to now is 18.8 secs Computing kpt #: 73 total cpu time spent up to now is 19.1 secs Computing kpt #: 74 total cpu time spent up to now is 19.3 secs Computing kpt #: 75 total cpu time spent up to now is 19.7 secs Computing kpt #: 76 total cpu time spent up to now is 19.9 secs Computing kpt #: 77 total cpu time spent up to now is 20.2 secs Computing kpt #: 78 total cpu time spent up to now is 20.4 secs Computing kpt #: 79 total cpu time spent up to now is 20.6 secs Computing kpt #: 80 total cpu time spent up to now is 20.9 secs Computing kpt #: 81 total cpu time spent up to now is 21.1 secs Computing kpt #: 82 total cpu time spent up to now is 21.3 secs Computing kpt #: 83 total cpu time spent up to now is 21.6 secs Computing kpt #: 84 total cpu time spent up to now is 21.8 secs Computing kpt #: 85 total cpu time spent up to now is 22.1 secs Computing kpt #: 86 total cpu time spent up to now is 22.3 secs Computing kpt #: 87 total cpu time spent up to now is 22.6 secs Computing kpt #: 88 total cpu time spent up to now is 22.8 secs Computing kpt #: 89 total cpu time spent up to now is 23.1 secs Computing kpt #: 90 total cpu time spent up to now is 23.3 secs Computing kpt #: 91 total cpu time spent up to now is 23.6 secs Computing kpt #: 92 total cpu time spent up to now is 23.9 secs Computing kpt #: 93 total cpu time spent up to now is 24.1 secs Computing kpt #: 94 total cpu time spent up to now is 24.4 secs Computing kpt #: 95 total cpu time spent up to now is 24.6 secs Computing kpt #: 96 total cpu time spent up to now is 24.9 secs Computing kpt #: 97 total cpu time spent up to now is 25.1 secs Computing kpt #: 98 total cpu time spent up to now is 25.4 secs Computing kpt #: 99 total cpu time spent up to now is 25.6 secs Computing kpt #: 100 total cpu time spent up to now is 25.9 secs Computing kpt #: 101 total cpu time spent up to now is 26.1 secs Computing kpt #: 102 total cpu time spent up to now is 26.4 secs Computing kpt #: 103 total cpu time spent up to now is 26.6 secs Computing kpt #: 104 total cpu time spent up to now is 26.9 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.4 secs Computing kpt #: 107 total cpu time spent up to now is 27.7 secs Computing kpt #: 108 total cpu time spent up to now is 27.9 secs Computing kpt #: 109 total cpu time spent up to now is 28.2 secs Computing kpt #: 110 total cpu time spent up to now is 28.4 secs Computing kpt #: 111 total cpu time spent up to now is 28.7 secs Computing kpt #: 112 total cpu time spent up to now is 28.9 secs Computing kpt #: 113 total cpu time spent up to now is 29.2 secs Computing kpt #: 114 total cpu time spent up to now is 29.4 secs Computing kpt #: 115 total cpu time spent up to now is 29.7 secs Computing kpt #: 116 total cpu time spent up to now is 29.9 secs Computing kpt #: 117 total cpu time spent up to now is 30.2 secs Computing kpt #: 118 total cpu time spent up to now is 30.5 secs Computing kpt #: 119 total cpu time spent up to now is 30.7 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 31.5 secs Computing kpt #: 121 total cpu time spent up to now is 31.7 secs Computing kpt #: 122 total cpu time spent up to now is 31.9 secs Computing kpt #: 123 total cpu time spent up to now is 32.1 secs Computing kpt #: 124 total cpu time spent up to now is 32.3 secs Computing kpt #: 125 total cpu time spent up to now is 32.5 secs Computing kpt #: 126 total cpu time spent up to now is 32.7 secs Computing kpt #: 127 total cpu time spent up to now is 32.9 secs Computing kpt #: 128 total cpu time spent up to now is 33.1 secs Computing kpt #: 129 total cpu time spent up to now is 33.3 secs Computing kpt #: 130 total cpu time spent up to now is 33.5 secs Computing kpt #: 131 total cpu time spent up to now is 33.7 secs Computing kpt #: 132 total cpu time spent up to now is 34.0 secs Computing kpt #: 133 total cpu time spent up to now is 34.2 secs Computing kpt #: 134 total cpu time spent up to now is 34.4 secs Computing kpt #: 135 total cpu time spent up to now is 34.6 secs Computing kpt #: 136 total cpu time spent up to now is 35.1 secs Computing kpt #: 137 total cpu time spent up to now is 35.3 secs Computing kpt #: 138 total cpu time spent up to now is 35.5 secs Computing kpt #: 139 total cpu time spent up to now is 35.8 secs Computing kpt #: 140 total cpu time spent up to now is 36.0 secs Computing kpt #: 141 total cpu time spent up to now is 36.2 secs Computing kpt #: 142 total cpu time spent up to now is 36.5 secs Computing kpt #: 143 total cpu time spent up to now is 36.8 secs Computing kpt #: 144 total cpu time spent up to now is 37.0 secs Computing kpt #: 145 total cpu time spent up to now is 37.2 secs Computing kpt #: 146 total cpu time spent up to now is 37.4 secs Computing kpt #: 147 total cpu time spent up to now is 37.7 secs Computing kpt #: 148 total cpu time spent up to now is 37.9 secs Computing kpt #: 149 total cpu time spent up to now is 38.1 secs Computing kpt #: 150 total cpu time spent up to now is 38.3 secs Computing kpt #: 151 total cpu time spent up to now is 38.5 secs Computing kpt #: 152 total cpu time spent up to now is 38.7 secs Computing kpt #: 153 total cpu time spent up to now is 38.9 secs Computing kpt #: 154 total cpu time spent up to now is 39.1 secs Computing kpt #: 155 total cpu time spent up to now is 39.4 secs Computing kpt #: 156 total cpu time spent up to now is 39.6 secs Computing kpt #: 157 total cpu time spent up to now is 39.9 secs Computing kpt #: 158 total cpu time spent up to now is 40.1 secs Computing kpt #: 159 total cpu time spent up to now is 40.4 secs Computing kpt #: 160 total cpu time spent up to now is 40.6 secs Computing kpt #: 161 total cpu time spent up to now is 40.9 secs Computing kpt #: 162 total cpu time spent up to now is 41.2 secs Computing kpt #: 163 total cpu time spent up to now is 41.5 secs Computing kpt #: 164 total cpu time spent up to now is 41.8 secs Computing kpt #: 165 total cpu time spent up to now is 42.0 secs Computing kpt #: 166 total cpu time spent up to now is 42.3 secs Computing kpt #: 167 total cpu time spent up to now is 42.6 secs Computing kpt #: 168 total cpu time spent up to now is 42.9 secs Computing kpt #: 169 total cpu time spent up to now is 43.2 secs Computing kpt #: 170 total cpu time spent up to now is 43.4 secs Computing kpt #: 171 total cpu time spent up to now is 43.7 secs Computing kpt #: 172 total cpu time spent up to now is 43.9 secs Computing kpt #: 173 total cpu time spent up to now is 44.4 secs Computing kpt #: 174 total cpu time spent up to now is 44.6 secs Computing kpt #: 175 total cpu time spent up to now is 44.9 secs Computing kpt #: 176 total cpu time spent up to now is 45.2 secs Computing kpt #: 177 total cpu time spent up to now is 45.6 secs Computing kpt #: 178 total cpu time spent up to now is 45.9 secs Computing kpt #: 179 total cpu time spent up to now is 46.3 secs Computing kpt #: 180 total cpu time spent up to now is 46.6 secs Computing kpt #: 181 total cpu time spent up to now is 46.9 secs Computing kpt #: 182 total cpu time spent up to now is 47.1 secs Computing kpt #: 183 total cpu time spent up to now is 47.4 secs Computing kpt #: 184 total cpu time spent up to now is 47.7 secs Computing kpt #: 185 total cpu time spent up to now is 48.0 secs Computing kpt #: 186 total cpu time spent up to now is 48.4 secs Computing kpt #: 187 total cpu time spent up to now is 48.7 secs Computing kpt #: 188 total cpu time spent up to now is 49.0 secs Computing kpt #: 189 total cpu time spent up to now is 49.4 secs Computing kpt #: 190 total cpu time spent up to now is 49.7 secs Computing kpt #: 191 total cpu time spent up to now is 50.0 secs Computing kpt #: 192 total cpu time spent up to now is 50.4 secs Computing kpt #: 193 total cpu time spent up to now is 50.7 secs Computing kpt #: 194 total cpu time spent up to now is 51.1 secs Computing kpt #: 195 total cpu time spent up to now is 51.4 secs Computing kpt #: 196 total cpu time spent up to now is 51.8 secs Computing kpt #: 197 total cpu time spent up to now is 52.1 secs Computing kpt #: 198 total cpu time spent up to now is 52.5 secs Computing kpt #: 199 total cpu time spent up to now is 52.8 secs Computing kpt #: 200 total cpu time spent up to now is 53.1 secs Computing kpt #: 201 total cpu time spent up to now is 53.4 secs Computing kpt #: 202 total cpu time spent up to now is 53.7 secs Computing kpt #: 203 total cpu time spent up to now is 54.1 secs Computing kpt #: 204 total cpu time spent up to now is 54.3 secs Computing kpt #: 205 total cpu time spent up to now is 54.7 secs Computing kpt #: 206 total cpu time spent up to now is 55.0 secs Computing kpt #: 207 total cpu time spent up to now is 55.3 secs Computing kpt #: 208 total cpu time spent up to now is 55.7 secs Computing kpt #: 209 total cpu time spent up to now is 55.9 secs Computing kpt #: 210 total cpu time spent up to now is 56.2 secs Computing kpt #: 211 total cpu time spent up to now is 56.5 secs Computing kpt #: 212 total cpu time spent up to now is 56.8 secs Computing kpt #: 213 total cpu time spent up to now is 57.1 secs Computing kpt #: 214 total cpu time spent up to now is 57.4 secs Computing kpt #: 215 total cpu time spent up to now is 57.7 secs Computing kpt #: 216 total cpu time spent up to now is 57.9 secs Computing kpt #: 217 total cpu time spent up to now is 58.2 secs Computing kpt #: 218 total cpu time spent up to now is 58.5 secs Computing kpt #: 219 total cpu time spent up to now is 58.7 secs Computing kpt #: 220 total cpu time spent up to now is 59.0 secs Computing kpt #: 221 total cpu time spent up to now is 59.3 secs Computing kpt #: 222 total cpu time spent up to now is 59.6 secs Computing kpt #: 223 total cpu time spent up to now is 59.8 secs Computing kpt #: 224 total cpu time spent up to now is 60.1 secs Computing kpt #: 225 total cpu time spent up to now is 60.4 secs Computing kpt #: 226 total cpu time spent up to now is 60.6 secs Computing kpt #: 227 total cpu time spent up to now is 60.9 secs Computing kpt #: 228 total cpu time spent up to now is 61.2 secs Computing kpt #: 229 total cpu time spent up to now is 61.5 secs Computing kpt #: 230 total cpu time spent up to now is 61.7 secs Computing kpt #: 231 total cpu time spent up to now is 62.0 secs Computing kpt #: 232 total cpu time spent up to now is 62.3 secs Computing kpt #: 233 total cpu time spent up to now is 62.5 secs Computing kpt #: 234 total cpu time spent up to now is 62.8 secs Computing kpt #: 235 total cpu time spent up to now is 63.0 secs Computing kpt #: 236 total cpu time spent up to now is 63.2 secs Computing kpt #: 237 total cpu time spent up to now is 63.4 secs Computing kpt #: 238 total cpu time spent up to now is 63.7 secs Computing kpt #: 239 total cpu time spent up to now is 63.9 secs Computing kpt #: 240 total cpu time spent up to now is 64.1 secs Computing kpt #: 241 total cpu time spent up to now is 64.3 secs Computing kpt #: 242 total cpu time spent up to now is 64.5 secs Computing kpt #: 243 total cpu time spent up to now is 64.7 secs Computing kpt #: 244 total cpu time spent up to now is 64.9 secs Computing kpt #: 245 total cpu time spent up to now is 65.2 secs Computing kpt #: 246 total cpu time spent up to now is 65.4 secs Computing kpt #: 247 total cpu time spent up to now is 65.6 secs Computing kpt #: 248 total cpu time spent up to now is 65.8 secs Computing kpt #: 249 total cpu time spent up to now is 66.1 secs Computing kpt #: 250 total cpu time spent up to now is 66.3 secs Computing kpt #: 251 total cpu time spent up to now is 66.5 secs Computing kpt #: 252 total cpu time spent up to now is 66.8 secs Computing kpt #: 253 total cpu time spent up to now is 67.0 secs Computing kpt #: 254 total cpu time spent up to now is 67.3 secs Computing kpt #: 255 total cpu time spent up to now is 67.6 secs Computing kpt #: 256 total cpu time spent up to now is 67.8 secs Computing kpt #: 257 total cpu time spent up to now is 68.0 secs Computing kpt #: 258 total cpu time spent up to now is 68.3 secs Computing kpt #: 259 total cpu time spent up to now is 68.6 secs Computing kpt #: 260 total cpu time spent up to now is 68.8 secs Computing kpt #: 261 total cpu time spent up to now is 69.1 secs Computing kpt #: 262 total cpu time spent up to now is 69.3 secs Computing kpt #: 263 total cpu time spent up to now is 69.7 secs Computing kpt #: 264 total cpu time spent up to now is 69.9 secs Computing kpt #: 265 total cpu time spent up to now is 70.3 secs Computing kpt #: 266 total cpu time spent up to now is 70.6 secs Computing kpt #: 267 total cpu time spent up to now is 70.9 secs Computing kpt #: 268 total cpu time spent up to now is 71.2 secs Computing kpt #: 269 total cpu time spent up to now is 71.6 secs Computing kpt #: 270 total cpu time spent up to now is 71.9 secs Computing kpt #: 271 total cpu time spent up to now is 72.2 secs Computing kpt #: 272 total cpu time spent up to now is 72.5 secs Computing kpt #: 273 total cpu time spent up to now is 72.8 secs Computing kpt #: 274 total cpu time spent up to now is 73.1 secs Computing kpt #: 275 total cpu time spent up to now is 73.4 secs Computing kpt #: 276 total cpu time spent up to now is 73.8 secs Computing kpt #: 277 total cpu time spent up to now is 74.1 secs Computing kpt #: 278 total cpu time spent up to now is 74.5 secs Computing kpt #: 279 total cpu time spent up to now is 74.9 secs Computing kpt #: 280 total cpu time spent up to now is 75.4 secs Computing kpt #: 281 total cpu time spent up to now is 75.9 secs Computing kpt #: 282 total cpu time spent up to now is 76.4 secs Computing kpt #: 283 total cpu time spent up to now is 76.8 secs Computing kpt #: 284 total cpu time spent up to now is 77.2 secs Computing kpt #: 285 total cpu time spent up to now is 77.6 secs Computing kpt #: 286 total cpu time spent up to now is 78.1 secs Computing kpt #: 287 total cpu time spent up to now is 78.5 secs Computing kpt #: 288 total cpu time spent up to now is 78.9 secs Computing kpt #: 289 total cpu time spent up to now is 79.4 secs Computing kpt #: 290 total cpu time spent up to now is 79.7 secs Computing kpt #: 291 total cpu time spent up to now is 80.1 secs Computing kpt #: 292 total cpu time spent up to now is 80.4 secs Computing kpt #: 293 total cpu time spent up to now is 80.8 secs Computing kpt #: 294 total cpu time spent up to now is 81.1 secs ethr = 3.57E-08, avg # of iterations = 26.8 total cpu time spent up to now is 81.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7388 -13.7388 -6.3964 -6.3964 1.3928 1.3928 1.6217 1.6217 1.6262 1.6262 1.6262 1.6262 3.2911 3.2911 3.2911 3.2911 7.8494 7.8494 7.8494 7.8494 7.8519 7.8519 11.4446 11.4446 11.4446 11.4446 11.4463 11.4463 11.7539 11.7539 k = 0.0000 0.0132-0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7387 -13.7387 -6.3959 -6.3959 1.3686 1.3686 1.6236 1.6236 1.6268 1.6268 1.6429 1.6429 3.2917 3.2917 3.2996 3.2996 7.8444 7.8444 7.8458 7.8458 7.8511 7.8511 11.3972 11.3972 11.4503 11.4503 11.4515 11.4515 11.7551 11.7551 k = 0.0000 0.0263-0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1182 -14.1182 -13.7390 -13.7390 -13.7387 -13.7387 -6.3943 -6.3943 1.3101 1.3101 1.6254 1.6254 1.6284 1.6284 1.6824 1.6824 3.2935 3.2935 3.3246 3.3246 7.8295 7.8295 7.8311 7.8311 7.8525 7.8525 11.2963 11.2963 11.4672 11.4672 11.4683 11.4683 11.7588 11.7588 k = 0.0000 0.0395-0.0000 ( 2521 PWs) bands (ev): -32.8896 -32.8896 -14.1183 -14.1183 -13.7394 -13.7394 -13.7387 -13.7387 -6.3918 -6.3918 1.2348 1.2348 1.6281 1.6281 1.6311 1.6311 1.7273 1.7273 3.2965 3.2965 3.3655 3.3655 7.8050 7.8050 7.8067 7.8067 7.8551 7.8551 11.1795 11.1795 11.4947 11.4947 11.4959 11.4959 11.7649 11.7649 k = 0.0000 0.0526-0.0000 ( 2525 PWs) bands (ev): -32.8896 -32.8896 -14.1185 -14.1185 -13.7398 -13.7398 -13.7386 -13.7386 -6.3882 -6.3882 1.1505 1.1505 1.6320 1.6320 1.6349 1.6349 1.7706 1.7706 3.3007 3.3007 3.4212 3.4212 7.7715 7.7715 7.7733 7.7733 7.8588 7.8588 11.0578 11.0578 11.5320 11.5320 11.5333 11.5333 11.7735 11.7735 k = 0.0000 0.0658-0.0000 ( 2525 PWs) bands (ev): -32.8895 -32.8895 -14.1187 -14.1187 -13.7404 -13.7404 -13.7385 -13.7385 -6.3836 -6.3836 1.0605 1.0605 1.6369 1.6369 1.6398 1.6398 1.8102 1.8102 3.3060 3.3060 3.4903 3.4903 7.7298 7.7298 7.7316 7.7316 7.8636 7.8636 10.9346 10.9346 11.5779 11.5779 11.5791 11.5791 11.7844 11.7844 k = 0.0000 0.0789-0.0000 ( 2525 PWs) bands (ev): -32.8895 -32.8895 -14.1190 -14.1190 -13.7410 -13.7410 -13.7384 -13.7384 -6.3780 -6.3780 0.9668 0.9668 1.6428 1.6428 1.6457 1.6457 1.8457 1.8457 3.3124 3.3124 3.5712 3.5712 7.6807 7.6807 7.6826 7.6826 7.8693 7.8693 10.8112 10.8112 11.6307 11.6307 11.6320 11.6320 11.7976 11.7976 k = 0.0000 0.0921-0.0000 ( 2525 PWs) bands (ev): -32.8894 -32.8894 -14.1193 -14.1193 -13.7418 -13.7418 -13.7382 -13.7382 -6.3715 -6.3715 0.8708 0.8708 1.6498 1.6498 1.6526 1.6526 1.8773 1.8773 3.3200 3.3200 3.6624 3.6624 7.6251 7.6251 7.6271 7.6271 7.8761 7.8761 10.6884 10.6884 11.6886 11.6886 11.6900 11.6900 11.8132 11.8132 k = 0.0000 0.1053-0.0000 ( 2529 PWs) bands (ev): -32.8894 -32.8894 -14.1197 -14.1197 -13.7427 -13.7427 -13.7381 -13.7381 -6.3640 -6.3640 0.7733 0.7733 1.6577 1.6577 1.6605 1.6605 1.9055 1.9055 3.3286 3.3286 3.7624 3.7624 7.5639 7.5639 7.5660 7.5660 7.8838 7.8838 10.5668 10.5668 11.7493 11.7493 11.7508 11.7508 11.8308 11.8308 k = 0.0000 0.1184-0.0000 ( 2529 PWs) bands (ev): -32.8893 -32.8893 -14.1200 -14.1200 -13.7437 -13.7437 -13.7379 -13.7379 -6.3557 -6.3557 0.6750 0.6750 1.6667 1.6667 1.6693 1.6693 1.9308 1.9308 3.3383 3.3383 3.8697 3.8697 7.4981 7.4981 7.5003 7.5003 7.8925 7.8925 10.4465 10.4465 11.8101 11.8101 11.8117 11.8117 11.8506 11.8506 k = 0.0000 0.1316-0.0000 ( 2529 PWs) bands (ev): -32.8893 -32.8893 -14.1205 -14.1205 -13.7448 -13.7448 -13.7377 -13.7377 -6.3465 -6.3465 0.5767 0.5767 1.6765 1.6765 1.6791 1.6791 1.9537 1.9537 3.3490 3.3490 3.9832 3.9832 7.4284 7.4284 7.4307 7.4307 7.9020 7.9020 10.3279 10.3279 11.8676 11.8676 11.8698 11.8698 11.8725 11.8725 k = 0.0000 0.1447-0.0000 ( 2537 PWs) bands (ev): -32.8892 -32.8892 -14.1210 -14.1210 -13.7460 -13.7460 -13.7375 -13.7375 -6.3366 -6.3366 0.4788 0.4788 1.6872 1.6872 1.6897 1.6897 1.9746 1.9746 3.3606 3.3606 4.1017 4.1017 7.3557 7.3557 7.3581 7.3581 7.9123 7.9123 10.2112 10.2112 11.8956 11.8956 11.9195 11.9195 11.9216 11.9216 k = 0.0000 0.1579-0.0000 ( 2521 PWs) bands (ev): -32.8891 -32.8891 -14.1214 -14.1214 -13.7471 -13.7471 -13.7373 -13.7373 -6.3259 -6.3259 0.3817 0.3817 1.6988 1.6988 1.7012 1.7012 1.9941 1.9941 3.3731 3.3731 4.2242 4.2242 7.2807 7.2807 7.2833 7.2833 7.9235 7.9235 10.0966 10.0966 11.9209 11.9209 11.9616 11.9616 11.9640 11.9640 k = 0.0000 0.1711-0.0000 ( 2529 PWs) bands (ev): -32.8890 -32.8890 -14.1220 -14.1220 -13.7484 -13.7484 -13.7370 -13.7370 -6.3145 -6.3145 0.2859 0.2859 1.7112 1.7112 1.7135 1.7135 2.0123 2.0123 3.3865 3.3865 4.3499 4.3499 7.2041 7.2041 7.2069 7.2069 7.9353 7.9353 9.9843 9.9843 11.9474 11.9474 11.9918 11.9918 11.9947 11.9947 k = 0.0000 0.1842-0.0000 ( 2533 PWs) bands (ev): -32.8889 -32.8889 -14.1226 -14.1226 -13.7498 -13.7498 -13.7368 -13.7368 -6.3026 -6.3026 0.1916 0.1916 1.7242 1.7242 1.7264 1.7264 2.0294 2.0294 3.4006 3.4006 4.4781 4.4781 7.1265 7.1265 7.1294 7.1294 7.9478 7.9478 9.8745 9.8745 11.9750 11.9750 12.0094 12.0094 12.0126 12.0126 k = 0.0000 0.1974-0.0000 ( 2533 PWs) bands (ev): -32.8889 -32.8889 -14.1232 -14.1232 -13.7511 -13.7511 -13.7365 -13.7365 -6.2900 -6.2900 0.0991 0.0991 1.7380 1.7380 1.7401 1.7401 2.0458 2.0458 3.4154 3.4154 4.6079 4.6079 7.0485 7.0485 7.0516 7.0516 7.9610 7.9610 9.7673 9.7673 12.0030 12.0030 12.0154 12.0154 12.0183 12.0183 k = 0.0000 0.2105-0.0000 ( 2533 PWs) bands (ev): -32.8888 -32.8888 -14.1238 -14.1238 -13.7525 -13.7525 -13.7363 -13.7363 -6.2770 -6.2770 0.0088 0.0088 1.7523 1.7523 1.7543 1.7543 2.0615 2.0615 3.4308 3.4308 4.7389 4.7389 6.9706 6.9706 6.9738 6.9738 7.9746 7.9746 9.6629 9.6629 12.0087 12.0087 12.0136 12.0136 12.0339 12.0339 k = 0.0000 0.2237-0.0000 ( 2529 PWs) bands (ev): -32.8887 -32.8887 -14.1244 -14.1244 -13.7539 -13.7539 -13.7360 -13.7360 -6.2635 -6.2635 -0.0792 -0.0792 1.7671 1.7671 1.7690 1.7690 2.0766 2.0766 3.4467 3.4467 4.8703 4.8703 6.8932 6.8932 6.8966 6.8966 7.9887 7.9887 9.5614 9.5614 11.9957 11.9957 12.0006 12.0006 12.0631 12.0631 k = 0.0000 0.2368-0.0000 ( 2529 PWs) bands (ev): -32.8886 -32.8886 -14.1251 -14.1251 -13.7554 -13.7554 -13.7357 -13.7357 -6.2498 -6.2498 -0.1646 -0.1646 1.7823 1.7823 1.7841 1.7841 2.0912 2.0912 3.4631 3.4631 5.0016 5.0016 6.8168 6.8168 6.8203 6.8203 8.0031 8.0031 9.4631 9.4631 11.9764 11.9764 11.9814 11.9814 12.0922 12.0922 k = 0.0000 0.2500-0.0000 ( 2521 PWs) bands (ev): -32.8885 -32.8885 -14.1257 -14.1257 -13.7568 -13.7568 -13.7354 -13.7354 -6.2358 -6.2358 -0.2473 -0.2473 1.7979 1.7979 1.7995 1.7995 2.1053 2.1053 3.4798 3.4798 5.1323 5.1323 6.7416 6.7416 6.7453 6.7453 8.0178 8.0178 9.3681 9.3681 11.9528 11.9528 11.9579 11.9579 12.1206 12.1206 k = 0.0000 0.2632-0.0000 ( 2533 PWs) bands (ev): -32.8884 -32.8884 -14.1265 -14.1265 -13.7582 -13.7582 -13.7351 -13.7351 -6.2216 -6.2216 -0.3270 -0.3270 1.8137 1.8137 1.8152 1.8152 2.1189 2.1189 3.4968 3.4968 5.2617 5.2617 6.6682 6.6682 6.6721 6.6721 8.0327 8.0327 9.2765 9.2765 11.9263 11.9263 11.9315 11.9315 12.1475 12.1475 k = 0.0000 0.2763-0.0000 ( 2537 PWs) bands (ev): -32.8883 -32.8883 -14.1272 -14.1272 -13.7597 -13.7597 -13.7349 -13.7349 -6.2074 -6.2074 -0.4036 -0.4036 1.8297 1.8297 1.8310 1.8310 2.1320 2.1320 3.5138 3.5138 5.3894 5.3894 6.5968 6.5968 6.6008 6.6008 8.0477 8.0477 9.1885 9.1885 11.8982 11.8982 11.9034 11.9034 12.1722 12.1722 k = 0.0000 0.2895-0.0000 ( 2533 PWs) bands (ev): -32.8882 -32.8882 -14.1278 -14.1278 -13.7610 -13.7610 -13.7346 -13.7346 -6.1933 -6.1933 -0.4768 -0.4768 1.8457 1.8457 1.8469 1.8469 2.1447 2.1447 3.5309 3.5309 5.5148 5.5148 6.5277 6.5277 6.5319 6.5319 8.0627 8.0627 9.1044 9.1044 11.8693 11.8693 11.8746 11.8746 12.1942 12.1942 k = 0.0000 0.3026-0.0000 ( 2525 PWs) bands (ev): -32.8881 -32.8881 -14.1285 -14.1285 -13.7623 -13.7623 -13.7343 -13.7343 -6.1793 -6.1793 -0.5465 -0.5465 1.8616 1.8616 1.8627 1.8627 2.1569 2.1569 3.5479 3.5479 5.6372 5.6372 6.4612 6.4612 6.4656 6.4656 8.0775 8.0775 9.0242 9.0242 11.8403 11.8403 11.8456 11.8456 12.2127 12.2127 k = 0.0000 0.3158-0.0000 ( 2521 PWs) bands (ev): -32.8880 -32.8880 -14.1291 -14.1291 -13.7636 -13.7636 -13.7340 -13.7340 -6.1655 -6.1655 -0.6127 -0.6127 1.8774 1.8774 1.8783 1.8783 2.1686 2.1686 3.5647 3.5647 5.7561 5.7561 6.3976 6.3976 6.4021 6.4021 8.0921 8.0921 8.9481 8.9481 11.8118 11.8118 11.8170 11.8170 12.2271 12.2271 k = 0.0000 0.3289-0.0000 ( 2529 PWs) bands (ev): -32.8879 -32.8879 -14.1298 -14.1298 -13.7648 -13.7648 -13.7338 -13.7338 -6.1522 -6.1522 -0.6750 -0.6750 1.8928 1.8928 1.8935 1.8935 2.1797 2.1797 3.5810 3.5810 5.8709 5.8709 6.3371 6.3371 6.3418 6.3418 8.1063 8.1063 8.8763 8.8763 11.7840 11.7840 11.7892 11.7892 12.2372 12.2372 k = 0.0000 0.3421-0.0000 ( 2525 PWs) bands (ev): -32.8879 -32.8879 -14.1304 -14.1304 -13.7660 -13.7660 -13.7336 -13.7336 -6.1392 -6.1392 -0.7334 -0.7334 1.9077 1.9077 1.9084 1.9084 2.1902 2.1902 3.5969 3.5969 5.9809 5.9809 6.2800 6.2800 6.2849 6.2849 8.1201 8.1201 8.8090 8.8090 11.7574 11.7574 11.7626 11.7626 12.2431 12.2431 k = 0.0000 0.3553-0.0000 ( 2533 PWs) bands (ev): -32.8878 -32.8878 -14.1310 -14.1310 -13.7671 -13.7671 -13.7334 -13.7334 -6.1268 -6.1268 -0.7877 -0.7877 1.9221 1.9221 1.9226 1.9226 2.2001 2.2001 3.6121 3.6121 6.0856 6.0856 6.2265 6.2265 6.2316 6.2316 8.1333 8.1333 8.7464 8.7464 11.7323 11.7323 11.7375 11.7375 12.2449 12.2449 k = 0.0000 0.3684-0.0000 ( 2545 PWs) bands (ev): -32.8877 -32.8877 -14.1316 -14.1316 -13.7682 -13.7682 -13.7332 -13.7332 -6.1152 -6.1152 -0.8378 -0.8378 1.9358 1.9358 1.9362 1.9362 2.2093 2.2093 3.6266 3.6266 6.1768 6.1768 6.1821 6.1821 6.1841 6.1841 8.1458 8.1458 8.6885 8.6885 11.7088 11.7088 11.7139 11.7139 12.2436 12.2436 k = 0.0000 0.3816-0.0000 ( 2545 PWs) bands (ev): -32.8877 -32.8877 -14.1322 -14.1322 -13.7692 -13.7692 -13.7330 -13.7330 -6.1042 -6.1042 -0.8836 -0.8836 1.9486 1.9486 1.9489 1.9489 2.2178 2.2178 3.6401 3.6401 6.1312 6.1312 6.1366 6.1366 6.2759 6.2759 8.1576 8.1576 8.6356 8.6356 11.6871 11.6871 11.6922 11.6922 12.2399 12.2399 k = 0.0000 0.3947-0.0000 ( 2545 PWs) bands (ev): -32.8876 -32.8876 -14.1327 -14.1327 -13.7700 -13.7700 -13.7328 -13.7328 -6.0941 -6.0941 -0.9249 -0.9249 1.9606 1.9606 1.9607 1.9607 2.2255 2.2255 3.6527 3.6527 6.0899 6.0899 6.0954 6.0954 6.3602 6.3602 8.1684 8.1684 8.5877 8.5877 11.6674 11.6674 11.6725 11.6725 12.2237 12.2237 k = 0.0000 0.4079-0.0000 ( 2541 PWs) bands (ev): -32.8875 -32.8875 -14.1331 -14.1331 -13.7708 -13.7708 -13.7327 -13.7327 -6.0850 -6.0850 -0.9616 -0.9616 1.9714 1.9714 1.9714 1.9714 2.2324 2.2324 3.6641 3.6641 6.0529 6.0529 6.0585 6.0585 6.4365 6.4365 8.1782 8.1782 8.5452 8.5452 11.6498 11.6498 11.6549 11.6549 12.2019 12.2019 k = 0.0000 0.4211-0.0000 ( 2533 PWs) bands (ev): -32.8875 -32.8875 -14.1334 -14.1334 -13.7714 -13.7714 -13.7325 -13.7325 -6.0769 -6.0769 -0.9936 -0.9936 1.9810 1.9810 1.9810 1.9810 2.2385 2.2385 3.6742 3.6742 6.0205 6.0205 6.0263 6.0263 6.5042 6.5042 8.1869 8.1869 8.5080 8.5080 11.6345 11.6345 11.6394 11.6394 12.1827 12.1827 k = 0.0000 0.4342-0.0000 ( 2533 PWs) bands (ev): -32.8874 -32.8874 -14.1338 -14.1338 -13.7720 -13.7720 -13.7324 -13.7324 -6.0699 -6.0699 -1.0209 -1.0209 1.9892 1.9892 1.9894 1.9894 2.2436 2.2436 3.6830 3.6830 5.9928 5.9928 5.9987 5.9987 6.5625 6.5625 8.1944 8.1944 8.4763 8.4763 11.6213 11.6213 11.6262 11.6262 12.1662 12.1662 k = 0.0000 0.4474-0.0000 ( 2533 PWs) bands (ev): -32.8874 -32.8874 -14.1341 -14.1341 -13.7725 -13.7725 -13.7323 -13.7323 -6.0640 -6.0640 -1.0433 -1.0433 1.9962 1.9962 1.9964 1.9964 2.2479 2.2479 3.6903 3.6903 5.9700 5.9700 5.9759 5.9759 6.6110 6.6110 8.2007 8.2007 8.4502 8.4502 11.6104 11.6104 11.6154 11.6154 12.1525 12.1525 k = 0.0000 0.4605-0.0000 ( 2544 PWs) bands (ev): -32.8874 -32.8874 -14.1343 -14.1343 -13.7728 -13.7728 -13.7323 -13.7323 -6.0594 -6.0594 -1.0608 -1.0608 2.0016 2.0016 2.0019 2.0019 2.2513 2.2513 3.6961 3.6961 5.9522 5.9522 5.9581 5.9581 6.6493 6.6493 8.2057 8.2057 8.4298 8.4298 11.6019 11.6019 11.6068 11.6068 12.1417 12.1417 k = 0.0000 0.4737-0.0000 ( 2544 PWs) bands (ev): -32.8874 -32.8874 -14.1345 -14.1345 -13.7731 -13.7731 -13.7322 -13.7322 -6.0561 -6.0561 -1.0734 -1.0734 2.0055 2.0055 2.0058 2.0058 2.2537 2.2537 3.7003 3.7003 5.9393 5.9393 5.9454 5.9454 6.6769 6.6769 8.2092 8.2092 8.4152 8.4152 11.5958 11.5958 11.6007 11.6007 12.1340 12.1340 k = 0.0000 0.4868-0.0000 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1346 -14.1346 -13.7734 -13.7734 -13.7322 -13.7322 -6.0542 -6.0542 -1.0809 -1.0809 2.0079 2.0079 2.0082 2.0082 2.2552 2.2552 3.7028 3.7028 5.9316 5.9316 5.9377 5.9377 6.6936 6.6936 8.2114 8.2114 8.4064 8.4064 11.5921 11.5921 11.5970 11.5970 12.1292 12.1292 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1347 -14.1347 -13.7734 -13.7734 -13.7322 -13.7322 -6.0535 -6.0535 -1.0835 -1.0835 2.0087 2.0087 2.0090 2.0090 2.2556 2.2556 3.7036 3.7036 5.9290 5.9290 5.9351 5.9351 6.6992 6.6992 8.2121 8.2121 8.4035 8.4035 11.5909 11.5909 11.5958 11.5958 12.1277 12.1277 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1347 -14.1347 -13.7734 -13.7734 -13.7322 -13.7322 -6.0535 -6.0535 -1.0835 -1.0835 2.0087 2.0087 2.0090 2.0090 2.2556 2.2556 3.7036 3.7036 5.9290 5.9290 5.9351 5.9351 6.6992 6.6992 8.2121 8.2121 8.4035 8.4035 11.5909 11.5909 11.5958 11.5958 12.1277 12.1277 k = 0.0132 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1347 -14.1347 -13.7734 -13.7734 -13.7323 -13.7323 -6.0532 -6.0532 -1.0825 -1.0825 1.9778 1.9778 2.0098 2.0098 2.2821 2.2821 3.7100 3.7100 5.9233 5.9233 5.9326 5.9326 6.7003 6.7003 8.2053 8.2053 8.4099 8.4099 11.5923 11.5923 11.6012 11.6012 12.1295 12.1295 k = 0.0263 0.5000-0.0000 ( 2544 PWs) bands (ev): -32.8873 -32.8873 -14.1347 -14.1347 -13.7734 -13.7734 -13.7323 -13.7323 -6.0523 -6.0523 -1.0797 -1.0797 1.9072 1.9072 2.0125 2.0125 2.3390 2.3390 3.7292 3.7292 5.9016 5.9016 5.9301 5.9301 6.7037 6.7037 8.1850 8.1850 8.4291 8.4291 11.5920 11.5920 11.6217 11.6217 12.1352 12.1352 k = 0.0395 0.5000-0.0000 ( 2536 PWs) bands (ev): -32.8873 -32.8873 -14.1347 -14.1347 -13.7734 -13.7734 -13.7325 -13.7325 -6.0508 -6.0508 -1.0751 -1.0751 1.8209 1.8209 2.0171 2.0171 2.4024 2.4024 3.7612 3.7612 5.8654 5.8654 5.9272 5.9272 6.7089 6.7089 8.1519 8.1519 8.4604 8.4604 11.5906 11.5906 11.6560 11.6560 12.1446 12.1446 k = 0.0526 0.5000-0.0000 ( 2536 PWs) bands (ev): -32.8873 -32.8873 -14.1348 -14.1348 -13.7734 -13.7734 -13.7328 -13.7328 -6.0487 -6.0487 -1.0687 -1.0687 1.7276 1.7276 2.0234 2.0234 2.4638 2.4638 3.8057 3.8057 5.8166 5.8166 5.9232 5.9232 6.7155 6.7155 8.1068 8.1068 8.5028 8.5028 11.5886 11.5886 11.7027 11.7027 12.1577 12.1577 k = 0.0658 0.5000-0.0000 ( 2540 PWs) bands (ev): -32.8873 -32.8873 -14.1349 -14.1349 -13.7734 -13.7734 -13.7331 -13.7331 -6.0461 -6.0461 -1.0604 -1.0604 1.6309 1.6309 2.0315 2.0315 2.5199 2.5199 3.8625 3.8625 5.7570 5.7570 5.9183 5.9183 6.7231 6.7231 8.0510 8.0510 8.5551 8.5551 11.5860 11.5860 11.7604 11.7604 12.1742 12.1742 k = 0.0789 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8872 -32.8872 -14.1351 -14.1351 -13.7735 -13.7735 -13.7335 -13.7335 -6.0429 -6.0429 -1.0504 -1.0504 1.5325 1.5325 2.0414 2.0414 2.5696 2.5696 3.9310 3.9310 5.6883 5.6883 5.9123 5.9123 6.7313 6.7313 7.9856 7.9856 8.6161 8.6161 11.5830 11.5830 11.8276 11.8276 12.1945 12.1945 k = 0.0921 0.5000-0.0000 ( 2526 PWs) bands (ev): -32.8872 -32.8872 -14.1352 -14.1352 -13.7735 -13.7735 -13.7339 -13.7339 -6.0392 -6.0392 -1.0386 -1.0386 1.4334 1.4334 2.0531 2.0531 2.6127 2.6127 4.0102 4.0102 5.6120 5.6120 5.9054 5.9054 6.7400 6.7400 7.9119 7.9119 8.6846 8.6846 11.5796 11.5796 11.9028 11.9028 12.2182 12.2182 k = 0.1053 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8871 -32.8871 -14.1354 -14.1354 -13.7736 -13.7736 -13.7345 -13.7345 -6.0349 -6.0349 -1.0252 -1.0252 1.3344 1.3344 2.0664 2.0664 2.6495 2.6495 4.0991 4.0991 5.5296 5.5296 5.8976 5.8976 6.7490 6.7490 7.8313 7.8313 8.7594 8.7594 11.5758 11.5758 11.9845 11.9845 12.2454 12.2454 k = 0.1184 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8870 -32.8870 -14.1357 -14.1357 -13.7737 -13.7737 -13.7350 -13.7350 -6.0302 -6.0302 -1.0101 -1.0101 1.2359 1.2359 2.0814 2.0814 2.6805 2.6805 4.1965 4.1965 5.4423 5.4423 5.8890 5.8890 6.7581 6.7581 7.7449 7.7449 8.8394 8.8394 11.5717 11.5717 12.0712 12.0712 12.2758 12.2758 k = 0.1316 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8870 -32.8870 -14.1359 -14.1359 -13.7739 -13.7739 -13.7356 -13.7356 -6.0250 -6.0250 -0.9934 -0.9934 1.1385 1.1385 2.0981 2.0981 2.7066 2.7066 4.3011 4.3011 5.3512 5.3512 5.8796 5.8796 6.7675 6.7675 7.6539 7.6539 8.9238 8.9238 11.5674 11.5674 12.1614 12.1614 12.3095 12.3095 k = 0.1447 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8869 -32.8869 -14.1362 -14.1362 -13.7740 -13.7740 -13.7362 -13.7362 -6.0193 -6.0193 -0.9752 -0.9752 1.0424 1.0424 2.1164 2.1164 2.7283 2.7283 4.4119 4.4119 5.2572 5.2572 5.8695 5.8695 6.7770 6.7770 7.5592 7.5592 9.0119 9.0119 11.5630 11.5630 12.2538 12.2538 12.3462 12.3462 k = 0.1579 0.5000-0.0000 ( 2532 PWs) bands (ev): -32.8868 -32.8868 -14.1365 -14.1365 -13.7743 -13.7743 -13.7369 -13.7369 -6.0133 -6.0133 -0.9555 -0.9555 0.9481 0.9481 2.1362 2.1362 2.7464 2.7464 4.5276 4.5276 5.1612 5.1612 5.8588 5.8588 6.7866 6.7866 7.4618 7.4618 9.1030 9.1030 11.5586 11.5586 12.3470 12.3470 12.3859 12.3859 k = 0.1711 0.5000-0.0000 ( 2530 PWs) bands (ev): -32.8868 -32.8868 -14.1368 -14.1368 -13.7745 -13.7745 -13.7375 -13.7375 -6.0069 -6.0069 -0.9344 -0.9344 0.8556 0.8556 2.1575 2.1575 2.7615 2.7615 4.6474 4.6474 5.0639 5.0639 5.8475 5.8475 6.7965 6.7965 7.3623 7.3623 9.1966 9.1966 11.5542 11.5542 12.4273 12.4273 12.4411 12.4411 k = 0.1842 0.5000-0.0000 ( 2538 PWs) bands (ev): -32.8867 -32.8867 -14.1372 -14.1372 -13.7748 -13.7748 -13.7382 -13.7382 -6.0001 -6.0001 -0.9121 -0.9121 0.7653 0.7653 2.1802 2.1802 2.7741 2.7741 4.7704 4.7704 4.9658 4.9658 5.8359 5.8359 6.8064 6.8064 7.2616 7.2616 9.2923 9.2923 11.5498 11.5498 12.4728 12.4728 12.5324 12.5324 k = 0.1974 0.5000-0.0000 ( 2538 PWs) bands (ev): -32.8866 -32.8866 -14.1376 -14.1376 -13.7751 -13.7751 -13.7388 -13.7388 -5.9930 -5.9930 -0.8886 -0.8886 0.6774 0.6774 2.2042 2.2042 2.7846 2.7846 4.8677 4.8677 4.8957 4.8957 5.8239 5.8239 6.8165 6.8165 7.1602 7.1602 9.3898 9.3898 11.5457 11.5457 12.5203 12.5203 12.6221 12.6221 k = 0.2105 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8865 -32.8865 -14.1379 -14.1379 -13.7755 -13.7755 -13.7394 -13.7394 -5.9857 -5.9857 -0.8639 -0.8639 0.5920 0.5920 2.2295 2.2295 2.7934 2.7934 4.7699 4.7699 5.0227 5.0227 5.8116 5.8116 6.8267 6.8267 7.0588 7.0588 9.4888 9.4888 11.5418 11.5418 12.5700 12.5700 12.7084 12.7084 k = 0.2237 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8864 -32.8864 -14.1383 -14.1383 -13.7759 -13.7759 -13.7400 -13.7400 -5.9782 -5.9782 -0.8384 -0.8384 0.5093 0.5093 2.2559 2.2559 2.8008 2.8008 4.6729 4.6729 5.1507 5.1507 5.7991 5.7991 6.8369 6.8369 6.9577 6.9577 9.5893 9.5893 11.5382 11.5382 12.6217 12.6217 12.7559 12.7559 k = 0.2368 0.5000-0.0000 ( 2542 PWs) bands (ev): -32.8863 -32.8863 -14.1387 -14.1387 -13.7763 -13.7763 -13.7405 -13.7405 -5.9705 -5.9705 -0.8120 -0.8120 0.4294 0.4294 2.2834 2.2834 2.8070 2.8070 4.5772 4.5772 5.2791 5.2791 5.7866 5.7866 6.8472 6.8472 6.8576 6.8576 9.6909 9.6909 11.5350 11.5350 12.6751 12.6751 12.7566 12.7566 k = 0.2500 0.5000-0.0000 ( 2546 PWs) bands (ev): -32.8862 -32.8862 -14.1392 -14.1392 -13.7768 -13.7768 -13.7410 -13.7410 -5.9627 -5.9627 -0.7849 -0.7849 0.3525 0.3525 2.3118 2.3118 2.8122 2.8122 4.4831 4.4831 5.4073 5.4073 5.7740 5.7740 6.7587 6.7587 6.8575 6.8575 9.7936 9.7936 11.5321 11.5321 12.7301 12.7301 12.7517 12.7517 k = 0.2632 0.5000-0.0000 ( 2542 PWs) bands (ev): -32.8861 -32.8861 -14.1396 -14.1396 -13.7773 -13.7773 -13.7415 -13.7415 -5.9548 -5.9548 -0.7573 -0.7573 0.2787 0.2787 2.3410 2.3410 2.8166 2.8166 4.3910 4.3910 5.5348 5.5348 5.7616 5.7616 6.6616 6.6616 6.8678 6.8678 9.8974 9.8974 11.5297 11.5297 12.7426 12.7426 12.7866 12.7866 k = 0.2763 0.5000-0.0000 ( 2542 PWs) bands (ev): -32.8860 -32.8860 -14.1400 -14.1400 -13.7779 -13.7779 -13.7419 -13.7419 -5.9469 -5.9469 -0.7293 -0.7293 0.2082 0.2082 2.3708 2.3708 2.8203 2.8203 4.3012 4.3012 5.6608 5.6608 5.7493 5.7493 6.5666 6.5666 6.8779 6.8779 10.0020 10.0020 11.5278 11.5278 12.7308 12.7308 12.8439 12.8439 k = 0.2895 0.5000-0.0000 ( 2538 PWs) bands (ev): -32.8860 -32.8860 -14.1404 -14.1404 -13.7784 -13.7784 -13.7422 -13.7422 -5.9391 -5.9391 -0.7011 -0.7011 0.1410 0.1410 2.4010 2.4010 2.8233 2.8233 4.2141 4.2141 5.7372 5.7372 5.7850 5.7850 6.4740 6.4740 6.8879 6.8879 10.1074 10.1074 11.5263 11.5263 12.7169 12.7169 12.9020 12.9020 k = 0.3026 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8859 -32.8859 -14.1408 -14.1408 -13.7790 -13.7790 -13.7425 -13.7425 -5.9314 -5.9314 -0.6729 -0.6729 0.0773 0.0773 2.4316 2.4316 2.8259 2.8259 4.1301 4.1301 5.7255 5.7255 5.9067 5.9067 6.3843 6.3843 6.8977 6.8977 10.2135 10.2135 11.5253 11.5253 12.7014 12.7014 12.9605 12.9605 k = 0.3158 0.5000-0.0000 ( 2536 PWs) bands (ev): -32.8858 -32.8858 -14.1413 -14.1413 -13.7796 -13.7796 -13.7428 -13.7428 -5.9238 -5.9238 -0.6450 -0.6450 0.0172 0.0172 2.4622 2.4622 2.8281 2.8281 4.0494 4.0494 5.7142 5.7142 6.0252 6.0252 6.2978 6.2978 6.9072 6.9072 10.3202 10.3202 11.5248 11.5248 12.6847 12.6847 13.0189 13.0189 k = 0.3289 0.5000-0.0000 ( 2538 PWs) bands (ev): -32.8857 -32.8857 -14.1417 -14.1417 -13.7802 -13.7802 -13.7430 -13.7430 -5.9165 -5.9165 -0.6174 -0.6174 -0.0393 -0.0393 2.4926 2.4926 2.8299 2.8299 3.9724 3.9724 5.7033 5.7033 6.1400 6.1400 6.2148 6.2148 6.9164 6.9164 10.4273 10.4273 11.5248 11.5248 12.6672 12.6672 13.0769 13.0769 k = 0.3421 0.5000-0.0000 ( 2538 PWs) bands (ev): -32.8856 -32.8856 -14.1421 -14.1421 -13.7808 -13.7808 -13.7432 -13.7432 -5.9094 -5.9094 -0.5905 -0.5905 -0.0920 -0.0920 2.5226 2.5226 2.8314 2.8314 3.8994 3.8994 5.6930 5.6930 6.1358 6.1358 6.2504 6.2504 6.9252 6.9252 10.5346 10.5346 11.5252 11.5252 12.6490 12.6490 13.1121 13.1121 k = 0.3553 0.5000-0.0000 ( 2530 PWs) bands (ev): -32.8855 -32.8855 -14.1424 -14.1424 -13.7814 -13.7814 -13.7434 -13.7434 -5.9026 -5.9026 -0.5645 -0.5645 -0.1408 -0.1408 2.5519 2.5519 2.8327 2.8327 3.8307 3.8307 5.6832 5.6832 6.0610 6.0610 6.3557 6.3557 6.9336 6.9336 10.6419 10.6419 11.5260 11.5260 12.6303 12.6303 13.0486 13.0486 k = 0.3684 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8855 -32.8855 -14.1428 -14.1428 -13.7819 -13.7819 -13.7435 -13.7435 -5.8963 -5.8963 -0.5396 -0.5396 -0.1857 -0.1857 2.5803 2.5803 2.8337 2.8337 3.7667 3.7667 5.6742 5.6742 5.9909 5.9909 6.4552 6.4552 6.9415 6.9415 10.7489 10.7489 11.5271 11.5271 12.6109 12.6109 12.9883 12.9883 k = 0.3816 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8854 -32.8854 -14.1431 -14.1431 -13.7825 -13.7825 -13.7436 -13.7436 -5.8904 -5.8904 -0.5161 -0.5161 -0.2266 -0.2266 2.6073 2.6073 2.8345 2.8345 3.7075 3.7075 5.6658 5.6658 5.9259 5.9259 6.5482 6.5482 6.9488 6.9488 10.8551 10.8551 11.5285 11.5285 12.5908 12.5908 12.9318 12.9318 k = 0.3947 0.5000-0.0000 ( 2534 PWs) bands (ev): -32.8853 -32.8853 -14.1434 -14.1434 -13.7830 -13.7830 -13.7437 -13.7437 -5.8849 -5.8849 -0.4942 -0.4942 -0.2634 -0.2634 2.6328 2.6328 2.8352 2.8352 3.6537 3.6537 5.6582 5.6582 5.8663 5.8663 6.6340 6.6340 6.9555 6.9555 10.9600 10.9600 11.5301 11.5301 12.5695 12.5695 12.8796 12.8796 k = 0.4079 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8853 -32.8853 -14.1437 -14.1437 -13.7834 -13.7834 -13.7437 -13.7437 -5.8800 -5.8800 -0.4742 -0.4742 -0.2960 -0.2960 2.6563 2.6563 2.8358 2.8358 3.6053 3.6053 5.6513 5.6513 5.8126 5.8126 6.7119 6.7119 6.9615 6.9615 11.0628 11.0628 11.5319 11.5319 12.5464 12.5464 12.8320 12.8320 k = 0.4211 0.5000-0.0000 ( 2528 PWs) bands (ev): -32.8852 -32.8852 -14.1440 -14.1440 -13.7838 -13.7838 -13.7437 -13.7437 -5.8756 -5.8756 -0.4563 -0.4563 -0.3243 -0.3243 2.6775 2.6775 2.8362 2.8362 3.5628 3.5628 5.6453 5.6453 5.7651 5.7651 6.7812 6.7812 6.9669 6.9669 11.1624 11.1624 11.5337 11.5337 12.5205 12.5205 12.7896 12.7896 k = 0.4342 0.5000-0.0000 ( 2522 PWs) bands (ev): -32.8852 -32.8852 -14.1441 -14.1441 -13.7841 -13.7841 -13.7438 -13.7438 -5.8718 -5.8718 -0.4407 -0.4407 -0.3484 -0.3484 2.6961 2.6961 2.8366 2.8366 3.5263 3.5263 5.6402 5.6402 5.7241 5.7241 6.8411 6.8411 6.9714 6.9714 11.2572 11.2572 11.5354 11.5354 12.4910 12.4910 12.7526 12.7527 k = 0.4474 0.5000-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1443 -14.1443 -13.7844 -13.7844 -13.7438 -13.7438 -5.8687 -5.8687 -0.4277 -0.4277 -0.3682 -0.3682 2.7118 2.7118 2.8369 2.8369 3.4961 3.4961 5.6360 5.6360 5.6901 5.6901 6.8910 6.8910 6.9753 6.9753 11.3449 11.3449 11.5371 11.5371 12.4576 12.4576 12.7217 12.7217 k = 0.4605 0.5000-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1445 -14.1445 -13.7847 -13.7847 -13.7438 -13.7438 -5.8663 -5.8663 -0.4174 -0.4174 -0.3835 -0.3835 2.7244 2.7244 2.8371 2.8371 3.4724 3.4724 5.6326 5.6326 5.6633 5.6633 6.9305 6.9305 6.9782 6.9782 11.4221 11.4221 11.5385 11.5385 12.4221 12.4221 12.6971 12.6971 k = 0.4737 0.5000-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7848 -13.7848 -13.7438 -13.7438 -5.8645 -5.8645 -0.4102 -0.4102 -0.3943 -0.3943 2.7335 2.7335 2.8372 2.8372 3.4554 3.4554 5.6303 5.6303 5.6439 5.6439 6.9591 6.9591 6.9804 6.9804 11.4840 11.4840 11.5398 11.5398 12.3887 12.3887 12.6793 12.6793 k = 0.4868 0.5000-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7849 -13.7849 -13.7438 -13.7438 -5.8634 -5.8634 -0.4066 -0.4066 -0.3999 -0.3999 2.7391 2.7391 2.8373 2.8373 3.4451 3.4451 5.6288 5.6288 5.6323 5.6323 6.9763 6.9763 6.9817 6.9817 11.5238 11.5238 11.5418 11.5418 12.3642 12.3642 12.6685 12.6685 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7849 -13.7849 -13.7437 -13.7437 -5.8630 -5.8630 -0.4064 -0.4064 -0.4008 -0.4008 2.7410 2.7410 2.8374 2.8374 3.4417 3.4417 5.6282 5.6282 5.6286 5.6286 6.9816 6.9816 6.9827 6.9827 11.5347 11.5347 11.5457 11.5457 12.3552 12.3552 12.6650 12.6650 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7849 -13.7849 -13.7437 -13.7437 -5.8630 -5.8630 -0.4064 -0.4064 -0.4008 -0.4008 2.7410 2.7410 2.8374 2.8374 3.4417 3.4417 5.6282 5.6282 5.6286 5.6286 6.9816 6.9816 6.9827 6.9827 11.5347 11.5347 11.5457 11.5457 12.3552 12.3552 12.6650 12.6650 k = 0.4907 0.4907-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7849 -13.7849 -13.7438 -13.7438 -5.8634 -5.8634 -0.4061 -0.4061 -0.4005 -0.4005 2.7391 2.7391 2.8373 2.8373 3.4451 3.4451 5.6295 5.6295 5.6315 5.6315 6.9781 6.9781 6.9800 6.9800 11.5267 11.5267 11.5390 11.5390 12.3642 12.3642 12.6685 12.6685 k = 0.4815 0.4815-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7848 -13.7848 -13.7438 -13.7438 -5.8645 -5.8645 -0.4058 -0.4058 -0.3986 -0.3986 2.7336 2.7336 2.8372 2.8372 3.4553 3.4553 5.6330 5.6330 5.6410 5.6410 6.9667 6.9667 6.9730 6.9730 11.5000 11.5000 11.5238 11.5238 12.3891 12.3891 12.6800 12.6800 k = 0.4722 0.4722-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1445 -14.1445 -13.7847 -13.7847 -13.7438 -13.7438 -5.8663 -5.8663 -0.4064 -0.4064 -0.3946 -0.3946 2.7245 2.7245 2.8371 2.8371 3.4722 3.4722 5.6388 5.6388 5.6568 5.6568 6.9476 6.9476 6.9614 6.9614 11.4571 11.4571 11.5020 11.5020 12.4238 12.4238 12.7010 12.7010 k = 0.4630 0.4630-0.0000 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1443 -14.1443 -13.7844 -13.7844 -13.7438 -13.7438 -5.8687 -5.8687 -0.4076 -0.4076 -0.3884 -0.3884 2.7120 2.7120 2.8368 2.8368 3.4957 3.4957 5.6470 5.6470 5.6785 5.6785 6.9212 6.9212 6.9453 6.9453 11.4036 11.4036 11.4736 11.4736 12.4611 12.4611 12.7341 12.7341 k = 0.4537 0.4537-0.0000 ( 2526 PWs) bands (ev): -32.8852 -32.8852 -14.1442 -14.1442 -13.7842 -13.7842 -13.7438 -13.7438 -5.8719 -5.8719 -0.4091 -0.4091 -0.3803 -0.3803 2.6962 2.6962 2.8365 2.8365 3.5258 3.5258 5.6575 5.6575 5.7061 5.7061 6.8875 6.8875 6.9246 6.9246 11.3435 11.3435 11.4398 11.4398 12.4947 12.4947 12.7810 12.7811 k = 0.4444 0.4444-0.0000 ( 2522 PWs) bands (ev): -32.8852 -32.8852 -14.1439 -14.1439 -13.7838 -13.7838 -13.7438 -13.7438 -5.8758 -5.8758 -0.4108 -0.4108 -0.3702 -0.3702 2.6775 2.6775 2.8360 2.8360 3.5623 3.5623 5.6703 5.6703 5.7393 5.7393 6.8470 6.8470 6.8994 6.8994 11.2798 11.2798 11.4015 11.4015 12.5215 12.5215 12.8415 12.8415 k = 0.4352 0.4352-0.0000 ( 2534 PWs) bands (ev): -32.8853 -32.8853 -14.1437 -14.1437 -13.7834 -13.7834 -13.7438 -13.7438 -5.8805 -5.8805 -0.4126 -0.4126 -0.3582 -0.3582 2.6560 2.6560 2.8354 2.8354 3.6049 3.6049 5.6854 5.6854 5.7776 5.7776 6.8000 6.8000 6.8697 6.8697 11.2146 11.2146 11.3600 11.3600 12.5416 12.5416 12.9120 12.9120 k = 0.4259 0.4259-0.0000 ( 2538 PWs) bands (ev): -32.8853 -32.8853 -14.1434 -14.1434 -13.7829 -13.7829 -13.7438 -13.7438 -5.8858 -5.8858 -0.4141 -0.4141 -0.3444 -0.3444 2.6320 2.6320 2.8346 2.8346 3.6536 3.6536 5.7027 5.7027 5.8209 5.8209 6.7468 6.7468 6.8355 6.8355 11.1493 11.1493 11.3163 11.3163 12.5563 12.5563 12.9821 12.9821 k = 0.4167 0.4167-0.0000 ( 2538 PWs) bands (ev): -32.8854 -32.8854 -14.1431 -14.1431 -13.7823 -13.7823 -13.7437 -13.7437 -5.8918 -5.8918 -0.4152 -0.4152 -0.3287 -0.3287 2.6058 2.6058 2.8335 2.8335 3.7080 3.7080 5.7224 5.7224 5.8687 5.8687 6.6877 6.6877 6.7968 6.7968 11.0850 11.0850 11.2711 11.2711 12.5668 12.5668 13.0387 13.0387 k = 0.4074 0.4074-0.0000 ( 2536 PWs) bands (ev): -32.8855 -32.8855 -14.1427 -14.1427 -13.7817 -13.7817 -13.7437 -13.7437 -5.8986 -5.8986 -0.4157 -0.4157 -0.3112 -0.3112 2.5777 2.5777 2.8321 2.8321 3.7680 3.7680 5.7444 5.7444 5.9207 5.9207 6.6233 6.6233 6.7538 6.7538 11.0225 11.0225 11.2255 11.2255 12.5737 12.5737 13.0944 13.0944 k = 0.3981 0.3981-0.0000 ( 2536 PWs) bands (ev): -32.8855 -32.8855 -14.1423 -14.1423 -13.7810 -13.7810 -13.7436 -13.7436 -5.9060 -5.9060 -0.4154 -0.4154 -0.2918 -0.2918 2.5480 2.5480 2.8304 2.8304 3.8333 3.8333 5.7686 5.7686 5.9765 5.9765 6.5540 6.5540 6.7065 6.7065 10.9623 10.9623 11.1798 11.1798 12.5776 12.5776 13.1297 13.1297 k = 0.3889 0.3889-0.0000 ( 2536 PWs) bands (ev): -32.8856 -32.8856 -14.1418 -14.1418 -13.7803 -13.7803 -13.7436 -13.7436 -5.9142 -5.9142 -0.4142 -0.4142 -0.2707 -0.2707 2.5169 2.5169 2.8283 2.8283 3.9037 3.9037 5.7951 5.7951 6.0356 6.0356 6.4801 6.4801 6.6550 6.6550 10.9048 10.9048 11.1348 11.1348 12.5785 12.5785 13.0672 13.0672 k = 0.3796 0.3796-0.0000 ( 2544 PWs) bands (ev): -32.8857 -32.8857 -14.1414 -14.1414 -13.7795 -13.7795 -13.7436 -13.7436 -5.9230 -5.9230 -0.4119 -0.4119 -0.2476 -0.2476 2.4848 2.4848 2.8258 2.8258 3.9788 3.9788 5.8238 5.8238 6.0978 6.0978 6.4021 6.4021 6.5994 6.5994 10.8504 10.8504 11.0908 11.0908 12.5764 12.5764 13.0035 13.0035 k = 0.3704 0.3704-0.0000 ( 2544 PWs) bands (ev): -32.8858 -32.8858 -14.1409 -14.1409 -13.7787 -13.7787 -13.7435 -13.7435 -5.9326 -5.9326 -0.4082 -0.4082 -0.2228 -0.2228 2.4518 2.4518 2.8228 2.8228 4.0584 4.0584 5.8547 5.8547 6.1626 6.1626 6.3204 6.3204 6.5397 6.5397 10.7993 10.7993 11.0482 11.0482 12.5716 12.5716 12.9397 12.9397 k = 0.3611 0.3611-0.0000 ( 2550 PWs) bands (ev): -32.8859 -32.8859 -14.1403 -14.1403 -13.7778 -13.7778 -13.7435 -13.7435 -5.9428 -5.9428 -0.4030 -0.4030 -0.1962 -0.1962 2.4182 2.4182 2.8193 2.8193 4.1423 4.1423 5.8878 5.8878 6.2296 6.2296 6.2355 6.2355 6.4762 6.4762 10.7518 10.7518 11.0075 11.0075 12.5639 12.5639 12.8763 12.8763 k = 0.3519 0.3519-0.0000 ( 2552 PWs) bands (ev): -32.8860 -32.8860 -14.1398 -14.1398 -13.7768 -13.7768 -13.7434 -13.7434 -5.9536 -5.9536 -0.3961 -0.3961 -0.1678 -0.1678 2.3841 2.3841 2.8151 2.8151 4.2301 4.2301 5.9231 5.9231 6.1476 6.1476 6.2986 6.2986 6.4089 6.4089 10.7080 10.7080 10.9688 10.9688 12.5536 12.5536 12.8137 12.8137 k = 0.3426 0.3426-0.0000 ( 2546 PWs) bands (ev): -32.8861 -32.8861 -14.1391 -14.1391 -13.7758 -13.7758 -13.7433 -13.7433 -5.9650 -5.9650 -0.3874 -0.3874 -0.1375 -0.1375 2.3498 2.3498 2.8103 2.8103 4.3215 4.3215 5.9605 5.9605 6.0574 6.0574 6.3380 6.3380 6.3691 6.3691 10.6680 10.6680 10.9324 10.9324 12.5408 12.5408 12.7527 12.7527 k = 0.3333 0.3333-0.0000 ( 2546 PWs) bands (ev): -32.8862 -32.8862 -14.1385 -14.1385 -13.7747 -13.7747 -13.7432 -13.7432 -5.9771 -5.9771 -0.3767 -0.3767 -0.1055 -0.1055 2.3155 2.3155 2.8048 2.8048 4.4162 4.4162 5.9652 5.9652 6.0000 6.0000 6.2637 6.2637 6.4407 6.4407 10.6319 10.6319 10.8985 10.8985 12.5257 12.5257 12.6936 12.6936 k = 0.3241 0.3241-0.0000 ( 2550 PWs) bands (ev): -32.8864 -32.8864 -14.1379 -14.1379 -13.7736 -13.7736 -13.7432 -13.7432 -5.9897 -5.9897 -0.3639 -0.3639 -0.0718 -0.0718 2.2813 2.2813 2.7986 2.7986 4.5136 4.5136 5.8715 5.8715 6.0415 6.0415 6.1861 6.1861 6.5132 6.5132 10.5997 10.5997 10.8672 10.8672 12.5085 12.5085 12.6367 12.6367 k = 0.3148 0.3148-0.0000 ( 2550 PWs) bands (ev): -32.8865 -32.8865 -14.1372 -14.1372 -13.7725 -13.7725 -13.7431 -13.7431 -6.0029 -6.0029 -0.3490 -0.3490 -0.0362 -0.0362 2.2473 2.2473 2.7915 2.7915 4.6134 4.6134 5.7770 5.7770 6.0852 6.0852 6.1054 6.1054 6.5862 6.5862 10.5715 10.5715 10.8387 10.8387 12.4898 12.4898 12.5828 12.5828 k = 0.3056 0.3056-0.0000 ( 2542 PWs) bands (ev): -32.8866 -32.8866 -14.1365 -14.1365 -13.7713 -13.7713 -13.7429 -13.7429 -6.0165 -6.0165 -0.3317 -0.3317 0.0010 0.0010 2.2136 2.2136 2.7836 2.7836 4.7145 4.7145 5.6825 5.6825 6.0218 6.0218 6.1308 6.1308 6.6593 6.6593 10.5471 10.5471 10.8130 10.8130 12.4699 12.4699 12.5319 12.5319 k = 0.2963 0.2963-0.0000 ( 2542 PWs) bands (ev): -32.8867 -32.8867 -14.1357 -14.1357 -13.7701 -13.7701 -13.7428 -13.7428 -6.0307 -6.0307 -0.3121 -0.3121 0.0400 0.0400 2.1804 2.1804 2.7748 2.7748 4.8156 4.8156 5.5897 5.5897 5.9355 5.9355 6.1783 6.1783 6.7322 6.7322 10.5266 10.5266 10.7903 10.7903 12.4492 12.4492 12.4845 12.4845 k = 0.2870 0.2870-0.0000 ( 2552 PWs) bands (ev): -32.8869 -32.8869 -14.1350 -14.1350 -13.7689 -13.7689 -13.7427 -13.7427 -6.0452 -6.0452 -0.2900 -0.2900 0.0808 0.0808 2.1478 2.1478 2.7651 2.7651 4.9135 4.9135 5.5015 5.5015 5.8467 5.8467 6.2278 6.2278 6.8045 6.8045 10.5099 10.5099 10.7706 10.7706 12.4282 12.4282 12.4409 12.4409 k = 0.2778 0.2778-0.0000 ( 2546 PWs) bands (ev): -32.8870 -32.8870 -14.1343 -14.1343 -13.7676 -13.7676 -13.7426 -13.7426 -6.0602 -6.0602 -0.2654 -0.2654 0.1232 0.1232 2.1159 2.1159 2.7543 2.7543 5.0002 5.0002 5.4261 5.4261 5.7556 5.7556 6.2791 6.2791 6.8760 6.8760 10.4968 10.4968 10.7539 10.7539 12.4016 12.4016 12.4075 12.4075 k = 0.2685 0.2685-0.0000 ( 2538 PWs) bands (ev): -32.8871 -32.8871 -14.1335 -14.1335 -13.7662 -13.7662 -13.7424 -13.7424 -6.0754 -6.0754 -0.2383 -0.2383 0.1672 0.1672 2.0846 2.0846 2.7425 2.7425 5.0537 5.0537 5.3855 5.3855 5.6625 5.6625 6.3322 6.3322 6.9463 6.9463 10.4873 10.4873 10.7403 10.7403 12.3667 12.3667 12.3878 12.3878 k = 0.2593 0.2593-0.0000 ( 2532 PWs) bands (ev): -32.8872 -32.8872 -14.1327 -14.1327 -13.7649 -13.7649 -13.7422 -13.7422 -6.0909 -6.0909 -0.2086 -0.2086 0.2129 0.2129 2.0542 2.0542 2.7296 2.7296 5.0431 5.0431 5.4105 5.4105 5.5675 5.5675 6.3871 6.3871 7.0151 7.0151 10.4811 10.4811 10.7297 10.7297 12.3366 12.3366 12.3694 12.3694 k = 0.2500 0.2500-0.0000 ( 2524 PWs) bands (ev): -32.8873 -32.8873 -14.1319 -14.1319 -13.7635 -13.7635 -13.7421 -13.7421 -6.1066 -6.1066 -0.1763 -0.1763 0.2603 0.2603 2.0246 2.0246 2.7155 2.7155 4.9807 4.9807 5.4708 5.4708 5.4889 5.4889 6.4435 6.4435 7.0821 7.0821 10.4781 10.4781 10.7223 10.7223 12.3115 12.3115 12.3530 12.3530 k = 0.2407 0.2407-0.0000 ( 2528 PWs) bands (ev): -32.8875 -32.8875 -14.1311 -14.1311 -13.7622 -13.7622 -13.7419 -13.7419 -6.1225 -6.1225 -0.1414 -0.1414 0.3091 0.3091 1.9959 1.9959 2.7002 2.7002 4.8966 4.8966 5.3728 5.3728 5.5905 5.5905 6.5016 6.5016 7.1469 7.1469 10.4780 10.4780 10.7179 10.7179 12.2915 12.2915 12.3392 12.3392 k = 0.2315 0.2315-0.0000 ( 2532 PWs) bands (ev): -32.8876 -32.8876 -14.1304 -14.1304 -13.7609 -13.7609 -13.7418 -13.7418 -6.1385 -6.1385 -0.1039 -0.1039 0.3595 0.3595 1.9681 1.9681 2.6837 2.6837 4.8045 4.8045 5.2735 5.2735 5.7018 5.7018 6.5611 6.5611 7.2095 7.2095 10.4806 10.4806 10.7165 10.7165 12.2770 12.2770 12.3285 12.3285 k = 0.2222 0.2222-0.0000 ( 2532 PWs) bands (ev): -32.8877 -32.8877 -14.1296 -14.1296 -13.7595 -13.7595 -13.7416 -13.7416 -6.1545 -6.1545 -0.0638 -0.0638 0.4114 0.4114 1.9413 1.9413 2.6658 2.6658 4.7091 4.7091 5.1733 5.1733 5.8177 5.8177 6.6220 6.6220 7.2694 7.2694 10.4858 10.4858 10.7182 10.7182 12.2681 12.2682 12.3213 12.3213 k = 0.2130 0.2130-0.0000 ( 2536 PWs) bands (ev): -32.8879 -32.8879 -14.1288 -14.1288 -13.7582 -13.7582 -13.7415 -13.7415 -6.1704 -6.1704 -0.0212 -0.0212 0.4648 0.4648 1.9156 1.9156 2.6465 2.6465 4.6127 4.6127 5.0723 5.0723 5.9361 5.9361 6.6841 6.6841 7.3265 7.3265 10.4933 10.4933 10.7229 10.7229 12.2649 12.2649 12.3183 12.3183 k = 0.2037 0.2037-0.0000 ( 2542 PWs) bands (ev): -32.8880 -32.8880 -14.1281 -14.1281 -13.7569 -13.7569 -13.7414 -13.7414 -6.1863 -6.1863 0.0239 0.0239 0.5195 0.5195 1.8908 1.8908 2.6257 2.6257 4.5164 4.5164 4.9707 4.9707 6.0559 6.0559 6.7474 6.7474 7.3806 7.3806 10.5030 10.5030 10.7306 10.7306 12.2674 12.2674 12.3197 12.3197 k = 0.1944 0.1944-0.0000 ( 2550 PWs) bands (ev): -32.8881 -32.8881 -14.1274 -14.1274 -13.7556 -13.7556 -13.7412 -13.7412 -6.2020 -6.2020 0.0715 0.0715 0.5755 0.5755 1.8671 1.8671 2.6032 2.6032 4.4209 4.4209 4.8689 4.8689 6.1763 6.1763 6.8116 6.8116 7.4316 7.4316 10.5147 10.5147 10.7412 10.7412 12.2755 12.2755 12.3258 12.3258 k = 0.1852 0.1852-0.0000 ( 2548 PWs) bands (ev): -32.8883 -32.8883 -14.1266 -14.1266 -13.7542 -13.7542 -13.7411 -13.7411 -6.2175 -6.2175 0.1216 0.1216 0.6328 0.6328 1.8445 1.8445 2.5790 2.5790 4.3267 4.3267 4.7670 4.7670 6.2967 6.2967 6.8767 6.8767 7.4793 7.4793 10.5283 10.5283 10.7547 10.7547 12.2895 12.2895 12.3369 12.3369 k = 0.1759 0.1759-0.0000 ( 2534 PWs) bands (ev): -32.8884 -32.8884 -14.1258 -14.1258 -13.7529 -13.7529 -13.7408 -13.7408 -6.2327 -6.2327 0.1740 0.1740 0.6912 0.6912 1.8230 1.8230 2.5529 2.5529 4.2344 4.2344 4.6653 4.6653 6.4165 6.4165 6.9425 6.9425 7.5237 7.5237 10.5439 10.5439 10.7711 10.7711 12.3091 12.3091 12.3531 12.3531 k = 0.1667 0.1667-0.0000 ( 2544 PWs) bands (ev): -32.8885 -32.8885 -14.1252 -14.1252 -13.7517 -13.7517 -13.7407 -13.7407 -6.2476 -6.2476 0.2288 0.2288 0.7506 0.7506 1.8026 1.8026 2.5247 2.5247 4.1444 4.1444 4.5639 4.5639 6.5353 6.5353 7.0086 7.0086 7.5648 7.5648 10.5613 10.5613 10.7902 10.7902 12.3339 12.3339 12.3741 12.3741 k = 0.1574 0.1574-0.0000 ( 2544 PWs) bands (ev): -32.8886 -32.8886 -14.1245 -14.1245 -13.7505 -13.7505 -13.7405 -13.7405 -6.2620 -6.2620 0.2858 0.2858 0.8109 0.8109 1.7833 1.7833 2.4942 2.4942 4.0570 4.0570 4.4633 4.4633 6.6525 6.6525 7.0750 7.0750 7.6024 7.6024 10.5809 10.5809 10.8122 10.8122 12.3639 12.3639 12.3999 12.3999 k = 0.1481 0.1481-0.0000 ( 2538 PWs) bands (ev): -32.8887 -32.8887 -14.1238 -14.1238 -13.7492 -13.7492 -13.7403 -13.7403 -6.2760 -6.2760 0.3449 0.3449 0.8720 0.8720 1.7651 1.7651 2.4613 2.4613 3.9728 3.9728 4.3635 4.3635 6.7677 6.7677 7.1414 7.1414 7.6368 7.6368 10.6027 10.6027 10.8369 10.8369 12.3987 12.3987 12.4300 12.4300 k = 0.1389 0.1389-0.0000 ( 2530 PWs) bands (ev): -32.8888 -32.8888 -14.1232 -14.1232 -13.7481 -13.7481 -13.7402 -13.7402 -6.2894 -6.2894 0.4062 0.4062 0.9337 0.9337 1.7480 1.7480 2.4257 2.4257 3.8921 3.8921 4.2650 4.2650 6.8803 6.8803 7.2074 7.2074 7.6680 7.6680 10.6272 10.6272 10.8642 10.8642 12.4377 12.4377 12.4452 12.4452 k = 0.1296 0.1296-0.0000 ( 2538 PWs) bands (ev): -32.8889 -32.8889 -14.1226 -14.1226 -13.7470 -13.7470 -13.7400 -13.7400 -6.3023 -6.3023 0.4693 0.4693 0.9958 0.9958 1.7320 1.7320 2.3872 2.3872 3.8155 3.8155 4.1680 4.1680 6.9896 6.9896 7.2727 7.2727 7.6960 7.6960 10.6545 10.6545 10.8942 10.8942 12.3424 12.3424 12.4807 12.4993 k = 0.1204 0.1204-0.0000 ( 2538 PWs) bands (ev): -32.8890 -32.8890 -14.1220 -14.1220 -13.7460 -13.7460 -13.7399 -13.7399 -6.3145 -6.3145 0.5344 0.5344 1.0580 1.0580 1.7171 1.7171 2.3455 2.3455 3.7432 3.7432 4.0728 4.0728 7.0952 7.0952 7.3371 7.3371 7.7211 7.7211 10.6852 10.6852 10.9267 10.9267 12.2401 12.2401 12.5268 12.5269 k = 0.1111 0.1111-0.0000 ( 2534 PWs) bands (ev): -32.8891 -32.8891 -14.1214 -14.1214 -13.7449 -13.7449 -13.7397 -13.7397 -6.3260 -6.3260 0.6012 0.6012 1.1200 1.1200 1.7034 1.7034 2.3007 2.3007 3.6757 3.6757 3.9799 3.9799 7.1964 7.1964 7.4000 7.4000 7.7433 7.7433 10.7197 10.7197 10.9617 10.9617 12.1396 12.1396 12.5147 12.5147 k = 0.1019 0.1019-0.0000 ( 2528 PWs) bands (ev): -32.8892 -32.8892 -14.1209 -14.1209 -13.7440 -13.7440 -13.7396 -13.7396 -6.3368 -6.3368 0.6697 0.6697 1.1816 1.1816 1.6908 1.6908 2.2524 2.2524 3.6133 3.6133 3.8898 3.8898 7.2925 7.2925 7.4611 7.4611 7.7629 7.7629 10.7586 10.7586 10.9990 10.9990 12.0424 12.0424 12.4345 12.4345 k = 0.0926 0.0926-0.0000 ( 2524 PWs) bands (ev): -32.8892 -32.8892 -14.1204 -14.1204 -13.7431 -13.7431 -13.7394 -13.7394 -6.3468 -6.3468 0.7396 0.7396 1.2421 1.2421 1.6793 1.6793 2.2008 2.2008 3.5563 3.5563 3.8028 3.8028 7.3829 7.3829 7.5198 7.5198 7.7800 7.7800 10.8021 10.8021 11.0387 11.0387 11.9495 11.9495 12.3551 12.3551 k = 0.0833 0.0833-0.0000 ( 2528 PWs) bands (ev): -32.8893 -32.8893 -14.1200 -14.1200 -13.7423 -13.7423 -13.7393 -13.7393 -6.3560 -6.3560 0.8108 0.8108 1.3012 1.3012 1.6689 1.6689 2.1457 2.1457 3.5048 3.5048 3.7196 3.7196 7.4669 7.4669 7.5756 7.5756 7.7948 7.7948 10.8509 10.8509 11.0805 11.0805 11.8619 11.8619 12.2769 12.2769 k = 0.0741 0.0741-0.0000 ( 2532 PWs) bands (ev): -32.8894 -32.8894 -14.1197 -14.1197 -13.7416 -13.7416 -13.7392 -13.7392 -6.3643 -6.3643 0.8831 0.8831 1.3581 1.3581 1.6596 1.6596 2.0875 2.0875 3.4590 3.4590 3.6409 3.6409 7.5440 7.5440 7.6280 7.6280 7.8075 7.8075 10.9052 10.9052 11.1244 11.1244 11.7806 11.7806 12.2002 12.2002 k = 0.0648 0.0648-0.0000 ( 2534 PWs) bands (ev): -32.8894 -32.8894 -14.1193 -14.1193 -13.7410 -13.7410 -13.7391 -13.7391 -6.3717 -6.3717 0.9563 0.9563 1.4122 1.4122 1.6514 1.6514 2.0263 2.0263 3.4189 3.4189 3.5675 3.5675 7.6135 7.6135 7.6763 7.6763 7.8182 7.8182 10.9654 10.9654 11.1700 11.1700 11.7063 11.7063 12.1255 12.1255 k = 0.0556 0.0556-0.0000 ( 2530 PWs) bands (ev): -32.8895 -32.8895 -14.1190 -14.1190 -13.7404 -13.7404 -13.7390 -13.7390 -6.3782 -6.3782 1.0300 1.0300 1.4626 1.4626 1.6443 1.6443 1.9626 1.9626 3.3844 3.3844 3.5003 3.5003 7.6749 7.6749 7.7199 7.7199 7.8272 7.8272 11.0314 11.0314 11.2171 11.2171 11.6399 11.6399 12.0530 12.0530 k = 0.0463 0.0463-0.0000 ( 2530 PWs) bands (ev): -32.8895 -32.8895 -14.1187 -14.1187 -13.7399 -13.7399 -13.7390 -13.7390 -6.3837 -6.3837 1.1038 1.1038 1.5081 1.5081 1.6383 1.6383 1.8968 1.8968 3.3555 3.3555 3.4405 3.4405 7.7276 7.7276 7.7581 7.7581 7.8345 7.8345 11.1033 11.1033 11.2651 11.2651 11.5822 11.5822 11.9834 11.9834 k = 0.0370 0.0370-0.0000 ( 2522 PWs) bands (ev): -32.8896 -32.8896 -14.1185 -14.1185 -13.7395 -13.7395 -13.7389 -13.7389 -6.3883 -6.3883 1.1770 1.1770 1.5478 1.5478 1.6334 1.6334 1.8300 1.8300 3.3321 3.3321 3.3891 3.3891 7.7713 7.7713 7.7904 7.7904 7.8404 7.8404 11.1803 11.1803 11.3131 11.3131 11.5338 11.5338 11.9176 11.9176 k = 0.0278 0.0278-0.0000 ( 2522 PWs) bands (ev): -32.8896 -32.8896 -14.1183 -14.1183 -13.7392 -13.7392 -13.7388 -13.7388 -6.3918 -6.3918 1.2483 1.2483 1.5803 1.5803 1.6297 1.6297 1.7635 1.7635 3.3141 3.3141 3.3474 3.3474 7.8056 7.8056 7.8162 7.8162 7.8448 7.8448 11.2611 11.2611 11.3596 11.3596 11.4955 11.4955 11.8572 11.8572 k = 0.0185 0.0185-0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1182 -14.1182 -13.7389 -13.7389 -13.7388 -13.7388 -6.3944 -6.3944 1.3148 1.3148 1.6045 1.6045 1.6270 1.6270 1.7002 1.7002 3.3013 3.3013 3.3165 3.3165 7.8302 7.8302 7.8351 7.8351 7.8479 7.8479 11.3420 11.3420 11.4016 11.4016 11.4677 11.4677 11.8054 11.8054 k = 0.0093 0.0093-0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7388 -13.7388 -6.3959 -6.3959 1.3692 1.3692 1.6192 1.6192 1.6256 1.6256 1.6479 1.6479 3.2937 3.2937 3.2975 3.2975 7.8448 7.8448 7.8465 7.8465 7.8501 7.8501 11.4127 11.4127 11.4330 11.4330 11.4508 11.4508 11.7681 11.7681 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7388 -13.7388 -6.3964 -6.3964 1.3928 1.3928 1.6217 1.6217 1.6262 1.6262 1.6262 1.6262 3.2911 3.2911 3.2911 3.2911 7.8494 7.8494 7.8494 7.8494 7.8519 7.8519 11.4446 11.4446 11.4446 11.4446 11.4463 11.4463 11.7539 11.7539 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7388 -13.7388 -6.3964 -6.3964 1.3928 1.3928 1.6217 1.6217 1.6262 1.6262 1.6262 1.6262 3.2911 3.2911 3.2911 3.2911 7.8494 7.8494 7.8494 7.8494 7.8519 7.8519 11.4446 11.4446 11.4446 11.4446 11.4463 11.4463 11.7539 11.7539 k = 0.0076 0.0076 0.0076 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1181 -14.1181 -13.7388 -13.7388 -13.7388 -13.7388 -6.3959 -6.3959 1.3693 1.3693 1.6199 1.6199 1.6230 1.6230 1.6497 1.6497 3.2956 3.2956 3.2956 3.2956 7.8452 7.8452 7.8464 7.8464 7.8497 7.8497 11.4239 11.4239 11.4250 11.4250 11.4465 11.4465 11.7804 11.7804 k = 0.0152 0.0152 0.0152 ( 2517 PWs) bands (ev): -32.8896 -32.8896 -14.1182 -14.1182 -13.7389 -13.7389 -13.7388 -13.7388 -6.3944 -6.3944 1.3159 1.3159 1.6104 1.6104 1.6134 1.6134 1.7068 1.7068 3.3090 3.3090 3.3090 3.3090 7.8326 7.8326 7.8341 7.8341 7.8464 7.8464 11.3760 11.3760 11.3769 11.3769 11.4504 11.4504 11.8456 11.8456 k = 0.0227 0.0227 0.0227 ( 2523 PWs) bands (ev): -32.8896 -32.8896 -14.1183 -14.1183 -13.7391 -13.7391 -13.7390 -13.7390 -6.3918 -6.3918 1.2517 1.2517 1.5948 1.5948 1.5978 1.5978 1.7772 1.7772 3.3309 3.3309 3.3309 3.3309 7.8116 7.8116 7.8131 7.8131 7.8412 7.8412 11.3191 11.3191 11.3200 11.3200 11.4570 11.4570 11.9309 11.9309 k = 0.0303 0.0303 0.0303 ( 2523 PWs) bands (ev): -32.8896 -32.8896 -14.1185 -14.1185 -13.7393 -13.7393 -13.7391 -13.7391 -6.3882 -6.3882 1.1841 1.1841 1.5736 1.5736 1.5766 1.5766 1.8536 1.8536 3.3609 3.3609 3.3609 3.3609 7.7826 7.7826 7.7841 7.7841 7.8338 7.8338 11.2622 11.2622 11.2631 11.2631 11.4662 11.4662 12.0271 12.0271 k = 0.0379 0.0379 0.0379 ( 2529 PWs) bands (ev): -32.8895 -32.8895 -14.1187 -14.1187 -13.7396 -13.7396 -13.7393 -13.7393 -6.3837 -6.3837 1.1158 1.1158 1.5475 1.5475 1.5505 1.5505 1.9333 1.9333 3.3983 3.3983 3.3983 3.3983 7.7458 7.7458 7.7473 7.7473 7.8239 7.8239 11.2088 11.2088 11.2096 11.2096 11.4780 11.4780 12.1297 12.1297 k = 0.0455 0.0455 0.0455 ( 2529 PWs) bands (ev): -32.8895 -32.8895 -14.1190 -14.1190 -13.7399 -13.7399 -13.7396 -13.7396 -6.3781 -6.3781 1.0479 1.0479 1.5170 1.5170 1.5200 1.5200 2.0151 2.0151 3.4425 3.4425 3.4425 3.4425 7.7017 7.7017 7.7030 7.7030 7.8112 7.8112 11.1604 11.1604 11.1613 11.1613 11.4925 11.4925 12.2362 12.2362 k = 0.0530 0.0530 0.0530 ( 2523 PWs) bands (ev): -32.8894 -32.8894 -14.1193 -14.1193 -13.7402 -13.7402 -13.7399 -13.7399 -6.3716 -6.3716 0.9810 0.9810 1.4828 1.4828 1.4858 1.4858 2.0984 2.0984 3.4929 3.4929 3.4929 3.4929 7.6506 7.6506 7.6518 7.6518 7.7954 7.7954 11.1178 11.1178 11.1187 11.1187 11.5096 11.5096 12.3442 12.3442 k = 0.0606 0.0606 0.0606 ( 2526 PWs) bands (ev): -32.8894 -32.8894 -14.1196 -14.1196 -13.7406 -13.7406 -13.7402 -13.7402 -6.3641 -6.3641 0.9155 0.9155 1.4456 1.4456 1.4486 1.4486 2.1830 2.1830 3.5486 3.5486 3.5487 3.5487 7.5930 7.5930 7.5942 7.5942 7.7761 7.7761 11.0813 11.0813 11.0822 11.0822 11.5293 11.5293 12.4509 12.4509 k = 0.0682 0.0682 0.0682 ( 2529 PWs) bands (ev): -32.8893 -32.8893 -14.1200 -14.1200 -13.7411 -13.7411 -13.7406 -13.7406 -6.3557 -6.3557 0.8515 0.8515 1.4059 1.4059 1.4089 1.4089 2.2687 2.2687 3.6093 3.6093 3.6093 3.6093 7.5295 7.5295 7.5306 7.5306 7.7529 7.7529 11.0509 11.0509 11.0519 11.0519 11.5516 11.5516 12.5520 12.5520 k = 0.0758 0.0758 0.0758 ( 2538 PWs) bands (ev): -32.8893 -32.8893 -14.1205 -14.1205 -13.7417 -13.7417 -13.7410 -13.7410 -6.3465 -6.3465 0.7892 0.7892 1.3642 1.3642 1.3672 1.3672 2.3552 2.3552 3.6742 3.6742 3.6742 3.6742 7.4606 7.4606 7.4616 7.4616 7.7256 7.7256 11.0266 11.0266 11.0276 11.0276 11.5765 11.5765 12.5957 12.5957 k = 0.0833 0.0833 0.0833 ( 2538 PWs) bands (ev): -32.8892 -32.8892 -14.1210 -14.1210 -13.7423 -13.7423 -13.7415 -13.7415 -6.3364 -6.3364 0.7288 0.7288 1.3210 1.3210 1.3240 1.3240 2.4424 2.4424 3.7429 3.7429 3.7429 3.7429 7.3870 7.3870 7.3878 7.3878 7.6936 7.6936 11.0083 11.0083 11.0093 11.0093 11.6041 11.6041 12.5364 12.5364 k = 0.0909 0.0909 0.0909 ( 2544 PWs) bands (ev): -32.8891 -32.8891 -14.1215 -14.1215 -13.7429 -13.7429 -13.7419 -13.7419 -6.3255 -6.3255 0.6704 0.6704 1.2767 1.2767 1.2797 1.2797 2.5303 2.5303 3.8149 3.8149 3.8150 3.8150 7.3091 7.3091 7.3098 7.3098 7.6567 7.6567 10.9956 10.9956 10.9967 10.9967 11.6342 11.6342 12.4810 12.4810 k = 0.0985 0.0985 0.0985 ( 2532 PWs) bands (ev): -32.8890 -32.8890 -14.1220 -14.1220 -13.7435 -13.7435 -13.7424 -13.7424 -6.3139 -6.3139 0.6141 0.6141 1.2316 1.2316 1.2347 1.2347 2.6188 2.6188 3.8899 3.8899 3.8899 3.8899 7.2276 7.2276 7.2282 7.2282 7.6145 7.6145 10.9885 10.9885 10.9895 10.9895 11.6670 11.6670 12.4310 12.4310 k = 0.1061 0.1061 0.1061 ( 2544 PWs) bands (ev): -32.8889 -32.8889 -14.1226 -14.1226 -13.7443 -13.7443 -13.7430 -13.7430 -6.3015 -6.3015 0.5599 0.5599 1.1860 1.1860 1.1891 1.1891 2.7077 2.7077 3.9674 3.9674 3.9675 3.9675 7.1429 7.1429 7.1433 7.1433 7.5670 7.5670 10.9866 10.9866 10.9876 10.9876 11.7024 11.7024 12.3871 12.3871 k = 0.1136 0.1136 0.1136 ( 2538 PWs) bands (ev): -32.8888 -32.8888 -14.1232 -14.1232 -13.7450 -13.7450 -13.7436 -13.7436 -6.2884 -6.2884 0.5079 0.5079 1.1402 1.1402 1.1433 1.1433 2.7971 2.7971 4.0471 4.0471 4.0473 4.0473 7.0556 7.0556 7.0559 7.0559 7.5139 7.5139 10.9897 10.9897 10.9907 10.9907 11.7404 11.7404 12.3504 12.3504 k = 0.1212 0.1212 0.1212 ( 2539 PWs) bands (ev): -32.8887 -32.8887 -14.1238 -14.1238 -13.7457 -13.7457 -13.7442 -13.7442 -6.2747 -6.2747 0.4582 0.4582 1.0943 1.0943 1.0974 1.0974 2.8869 2.8869 4.1289 4.1289 4.1290 4.1290 6.9663 6.9663 6.9664 6.9664 7.4552 7.4552 10.9974 10.9974 10.9985 10.9985 11.7810 11.7810 12.3212 12.3212 k = 0.1288 0.1288 0.1288 ( 2542 PWs) bands (ev): -32.8886 -32.8886 -14.1245 -14.1245 -13.7465 -13.7465 -13.7449 -13.7449 -6.2604 -6.2604 0.4109 0.4109 1.0486 1.0486 1.0517 1.0517 2.9769 2.9769 4.2123 4.2123 4.2125 4.2125 6.8752 6.8752 6.8752 6.8752 7.3912 7.3912 11.0097 11.0097 11.0107 11.0107 11.8242 11.8242 12.2999 12.2999 k = 0.1364 0.1364 0.1364 ( 2530 PWs) bands (ev): -32.8884 -32.8884 -14.1252 -14.1252 -13.7473 -13.7473 -13.7455 -13.7455 -6.2456 -6.2456 0.3659 0.3659 1.0032 1.0032 1.0063 1.0063 3.0672 3.0672 4.2972 4.2972 4.2974 4.2974 6.7827 6.7827 6.7829 6.7829 7.3218 7.3218 11.0262 11.0262 11.0272 11.0272 11.8700 11.8700 12.2864 12.2864 k = 0.1439 0.1439 0.1439 ( 2536 PWs) bands (ev): -32.8883 -32.8883 -14.1259 -14.1259 -13.7482 -13.7482 -13.7462 -13.7462 -6.2303 -6.2303 0.3233 0.3233 0.9581 0.9581 0.9613 0.9613 3.1575 3.1575 4.3833 4.3833 4.3836 4.3836 6.6894 6.6894 6.6898 6.6898 7.2476 7.2476 11.0467 11.0467 11.0477 11.0477 11.9183 11.9183 12.2804 12.2804 k = 0.1515 0.1515 0.1515 ( 2536 PWs) bands (ev): -32.8882 -32.8882 -14.1266 -14.1266 -13.7490 -13.7490 -13.7469 -13.7469 -6.2146 -6.2146 0.2831 0.2831 0.9136 0.9136 0.9168 0.9168 3.2480 3.2480 4.4705 4.4705 4.4708 4.4708 6.5957 6.5957 6.5962 6.5962 7.1688 7.1688 11.0710 11.0710 11.0720 11.0720 11.9693 11.9693 12.2818 12.2818 k = 0.1591 0.1591 0.1591 ( 2542 PWs) bands (ev): -32.8881 -32.8881 -14.1274 -14.1274 -13.7499 -13.7499 -13.7477 -13.7477 -6.1985 -6.1985 0.2453 0.2453 0.8697 0.8697 0.8729 0.8729 3.3384 3.3384 4.5584 4.5584 4.5587 4.5587 6.5018 6.5018 6.5025 6.5025 7.0859 7.0859 11.0989 11.0989 11.0998 11.0998 12.0228 12.0228 12.2899 12.2899 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -32.8879 -32.8879 -14.1282 -14.1282 -13.7508 -13.7508 -13.7485 -13.7485 -6.1820 -6.1820 0.2100 0.2100 0.8265 0.8265 0.8296 0.8296 3.4287 3.4287 4.6469 4.6469 4.6472 4.6472 6.4081 6.4081 6.4090 6.4090 6.9996 6.9996 11.1302 11.1302 11.1311 11.1311 12.0789 12.0789 12.3040 12.3040 k = 0.1742 0.1742 0.1742 ( 2542 PWs) bands (ev): -32.8878 -32.8878 -14.1290 -14.1290 -13.7517 -13.7517 -13.7493 -13.7493 -6.1652 -6.1652 0.1772 0.1772 0.7840 0.7840 0.7872 0.7872 3.5187 3.5187 4.7358 4.7358 4.7361 4.7361 6.3150 6.3150 6.3160 6.3160 6.9104 6.9104 11.1649 11.1649 11.1657 11.1657 12.1376 12.1376 12.3233 12.3233 k = 0.1818 0.1818 0.1818 ( 2536 PWs) bands (ev): -32.8876 -32.8876 -14.1297 -14.1297 -13.7525 -13.7525 -13.7501 -13.7501 -6.1482 -6.1482 0.1467 0.1467 0.7424 0.7424 0.7455 0.7455 3.6083 3.6083 4.8247 4.8247 4.8251 4.8251 6.2228 6.2228 6.2240 6.2240 6.8190 6.8190 11.2026 11.2026 11.2034 11.2034 12.1988 12.1988 12.3469 12.3469 k = 0.1894 0.1894 0.1894 ( 2542 PWs) bands (ev): -32.8875 -32.8875 -14.1306 -14.1306 -13.7535 -13.7535 -13.7509 -13.7509 -6.1310 -6.1310 0.1187 0.1187 0.7015 0.7015 0.7046 0.7046 3.6973 3.6973 4.9134 4.9134 4.9137 4.9137 6.1318 6.1318 6.1332 6.1332 6.7262 6.7262 11.2433 11.2433 11.2440 11.2440 12.2626 12.2626 12.3737 12.3737 k = 0.1970 0.1970 0.1970 ( 2539 PWs) bands (ev): -32.8873 -32.8873 -14.1314 -14.1314 -13.7544 -13.7544 -13.7517 -13.7517 -6.1136 -6.1136 0.0930 0.0930 0.6616 0.6616 0.6646 0.6646 3.7855 3.7855 5.0014 5.0014 5.0017 5.0017 6.0425 6.0425 6.0441 6.0441 6.6326 6.6326 11.2868 11.2868 11.2874 11.2874 12.3289 12.3289 12.4030 12.4030 k = 0.2045 0.2045 0.2045 ( 2539 PWs) bands (ev): -32.8872 -32.8872 -14.1322 -14.1322 -13.7553 -13.7553 -13.7526 -13.7526 -6.0961 -6.0961 0.0695 0.0695 0.6225 0.6225 0.6256 0.6256 3.8725 3.8725 5.0881 5.0881 5.0884 5.0884 5.9556 5.9556 5.9573 5.9573 6.5392 6.5392 11.3330 11.3330 11.3335 11.3335 12.3977 12.3977 12.4336 12.4336 k = 0.2121 0.2121 0.2121 ( 2539 PWs) bands (ev): -32.8870 -32.8870 -14.1330 -14.1330 -13.7562 -13.7562 -13.7534 -13.7534 -6.0786 -6.0786 0.0483 0.0483 0.5844 0.5844 0.5874 0.5874 3.9580 3.9580 5.1724 5.1724 5.1728 5.1728 5.8721 5.8721 5.8739 5.8739 6.4468 6.4468 11.3817 11.3817 11.3820 11.3820 12.4647 12.4647 12.4691 12.4691 k = 0.2197 0.2197 0.2197 ( 2545 PWs) bands (ev): -32.8869 -32.8869 -14.1339 -14.1339 -13.7571 -13.7571 -13.7543 -13.7543 -6.0610 -6.0610 0.0293 0.0293 0.5472 0.5472 0.5502 0.5502 4.0416 4.0416 5.2524 5.2524 5.2527 5.2527 5.7941 5.7941 5.7960 5.7960 6.3563 6.3563 11.4327 11.4327 11.4330 11.4330 12.4953 12.4953 12.5430 12.5430 k = 0.2273 0.2273 0.2273 ( 2551 PWs) bands (ev): -32.8867 -32.8867 -14.1347 -14.1347 -13.7580 -13.7580 -13.7552 -13.7552 -6.0434 -6.0434 0.0124 0.0124 0.5111 0.5111 0.5140 0.5140 4.1226 4.1226 5.3232 5.3232 5.3232 5.3232 5.7265 5.7265 5.7283 5.7283 6.2687 6.2687 11.4861 11.4861 11.4862 11.4862 12.5249 12.5249 12.6194 12.6194 k = 0.2348 0.2348 0.2348 ( 2542 PWs) bands (ev): -32.8866 -32.8866 -14.1355 -14.1355 -13.7588 -13.7588 -13.7560 -13.7560 -6.0258 -6.0258 -0.0026 -0.0026 0.4759 0.4759 0.4787 0.4787 4.2004 4.2004 5.3723 5.3723 5.3730 5.3730 5.6813 5.6813 5.6827 5.6827 6.1853 6.1853 11.5415 11.5415 11.5415 11.5415 12.5529 12.5529 12.6983 12.6983 k = 0.2424 0.2424 0.2424 ( 2548 PWs) bands (ev): -32.8864 -32.8864 -14.1363 -14.1363 -13.7597 -13.7597 -13.7569 -13.7569 -6.0083 -6.0083 -0.0157 -0.0157 0.4417 0.4417 0.4445 0.4445 4.2739 4.2739 5.3798 5.3798 5.3817 5.3817 5.6786 5.6786 5.6791 5.6791 6.1074 6.1074 11.5988 11.5988 11.5989 11.5989 12.5787 12.5787 12.7204 12.7205 k = 0.2500 0.2500 0.2500 ( 2542 PWs) bands (ev): -32.8862 -32.8862 -14.1371 -14.1371 -13.7605 -13.7605 -13.7578 -13.7578 -5.9909 -5.9909 -0.0270 -0.0270 0.4085 0.4085 0.4112 0.4112 4.3422 4.3422 5.3442 5.3442 5.3469 5.3469 5.7198 5.7198 5.7200 5.7200 6.0364 6.0364 11.6578 11.6578 11.6581 11.6581 12.6024 12.6024 12.7234 12.7235 k = 0.2576 0.2576 0.2576 ( 2542 PWs) bands (ev): -32.8861 -32.8861 -14.1379 -14.1379 -13.7613 -13.7613 -13.7586 -13.7586 -5.9736 -5.9736 -0.0367 -0.0367 0.3763 0.3763 0.3790 0.3790 4.4036 4.4036 5.2862 5.2862 5.2895 5.2895 5.7841 5.7841 5.7846 5.7846 5.9742 5.9742 11.7184 11.7184 11.7189 11.7189 12.6237 12.6237 12.7277 12.7278 k = 0.2652 0.2652 0.2652 ( 2533 PWs) bands (ev): -32.8859 -32.8859 -14.1386 -14.1386 -13.7621 -13.7621 -13.7595 -13.7595 -5.9564 -5.9564 -0.0449 -0.0449 0.3451 0.3451 0.3477 0.3477 4.4567 4.4567 5.2199 5.2199 5.2235 5.2235 5.8576 5.8576 5.8583 5.8583 5.9227 5.9227 11.7804 11.7804 11.7811 11.7811 12.6426 12.6426 12.7333 12.7334 k = 0.2727 0.2727 0.2727 ( 2521 PWs) bands (ev): -32.8857 -32.8857 -14.1394 -14.1394 -13.7629 -13.7629 -13.7603 -13.7603 -5.9394 -5.9394 -0.0517 -0.0517 0.3149 0.3149 0.3175 0.3175 4.4997 4.4997 5.1510 5.1510 5.1549 5.1549 5.8837 5.8837 5.9346 5.9346 5.9354 5.9354 11.8437 11.8437 11.8446 11.8446 12.6592 12.6592 12.7402 12.7404 k = 0.2803 0.2803 0.2803 ( 2521 PWs) bands (ev): -32.8856 -32.8856 -14.1401 -14.1401 -13.7636 -13.7636 -13.7611 -13.7611 -5.9227 -5.9227 -0.0574 -0.0574 0.2858 0.2858 0.2883 0.2883 4.5311 4.5311 5.0818 5.0818 5.0860 5.0860 5.8591 5.8591 6.0125 6.0125 6.0133 6.0133 11.9079 11.9079 11.9090 11.9090 12.6738 12.6738 12.7483 12.7484 k = 0.2879 0.2879 0.2879 ( 2515 PWs) bands (ev): -32.8854 -32.8854 -14.1409 -14.1409 -13.7644 -13.7644 -13.7619 -13.7619 -5.9061 -5.9061 -0.0619 -0.0619 0.2577 0.2577 0.2601 0.2601 4.5500 4.5500 5.0133 5.0133 5.0178 5.0178 5.8500 5.8500 6.0902 6.0902 6.0911 6.0911 11.9728 11.9728 11.9742 11.9742 12.6865 12.6865 12.7577 12.7578 k = 0.2955 0.2955 0.2955 ( 2515 PWs) bands (ev): -32.8853 -32.8853 -14.1416 -14.1416 -13.7651 -13.7651 -13.7628 -13.7628 -5.8898 -5.8898 -0.0656 -0.0656 0.2305 0.2305 0.2328 0.2328 4.5561 4.5561 4.9463 4.9463 4.9510 4.9510 5.8568 5.8568 6.1669 6.1669 6.1679 6.1679 12.0382 12.0382 12.0398 12.0398 12.6976 12.6976 12.7683 12.7684 k = 0.3030 0.3030 0.3030 ( 2509 PWs) bands (ev): -32.8851 -32.8851 -14.1423 -14.1423 -13.7658 -13.7658 -13.7636 -13.7636 -5.8737 -5.8737 -0.0685 -0.0685 0.2044 0.2044 0.2067 0.2067 4.5504 4.5504 4.8809 4.8809 4.8859 4.8859 5.8787 5.8787 6.2424 6.2424 6.2434 6.2434 12.1037 12.1037 12.1057 12.1057 12.7073 12.7073 12.7800 12.7802 k = 0.3106 0.3106 0.3106 ( 2503 PWs) bands (ev): -32.8849 -32.8849 -14.1430 -14.1430 -13.7665 -13.7665 -13.7643 -13.7643 -5.8580 -5.8580 -0.0708 -0.0708 0.1793 0.1793 0.1815 0.1815 4.5345 4.5345 4.8175 4.8175 4.8228 4.8228 5.9141 5.9141 6.3163 6.3163 6.3173 6.3173 12.1692 12.1692 12.1714 12.1714 12.7159 12.7159 12.7929 12.7929 k = 0.3182 0.3182 0.3182 ( 2503 PWs) bands (ev): -32.8848 -32.8848 -14.1436 -14.1436 -13.7671 -13.7671 -13.7651 -13.7651 -5.8425 -5.8425 -0.0727 -0.0727 0.1553 0.1553 0.1573 0.1573 4.5105 4.5105 4.7561 4.7561 4.7616 4.7616 5.9609 5.9609 6.3883 6.3883 6.3894 6.3894 12.2341 12.2341 12.2367 12.2367 12.7237 12.7237 12.8068 12.8069 k = 0.3258 0.3258 0.3258 ( 2503 PWs) bands (ev): -32.8847 -32.8847 -14.1443 -14.1443 -13.7678 -13.7678 -13.7658 -13.7658 -5.8274 -5.8274 -0.0743 -0.0743 0.1322 0.1322 0.1341 0.1341 4.4806 4.4806 4.6969 4.6969 4.7027 4.7027 6.0171 6.0171 6.4583 6.4583 6.4594 6.4594 12.2984 12.2984 12.3012 12.3012 12.7307 12.7307 12.8216 12.8217 k = 0.3333 0.3333 0.3333 ( 2509 PWs) bands (ev): -32.8845 -32.8845 -14.1450 -14.1450 -13.7684 -13.7684 -13.7666 -13.7666 -5.8126 -5.8126 -0.0756 -0.0756 0.1101 0.1101 0.1119 0.1119 4.4468 4.4468 4.6400 4.6400 4.6460 4.6460 6.0804 6.0804 6.5261 6.5261 6.5272 6.5272 12.3614 12.3614 12.3646 12.3646 12.7372 12.7372 12.8373 12.8374 k = 0.3409 0.3409 0.3409 ( 2509 PWs) bands (ev): -32.8844 -32.8844 -14.1456 -14.1456 -13.7690 -13.7690 -13.7673 -13.7673 -5.7982 -5.7982 -0.0769 -0.0769 0.0890 0.0890 0.0908 0.0908 4.4108 4.4108 4.5854 4.5854 4.5917 4.5917 6.1492 6.1492 6.5915 6.5915 6.5927 6.5927 12.4230 12.4230 12.4265 12.4265 12.7435 12.7435 12.8538 12.8538 k = 0.3485 0.3485 0.3485 ( 2503 PWs) bands (ev): -32.8842 -32.8842 -14.1462 -14.1462 -13.7696 -13.7696 -13.7680 -13.7680 -5.7842 -5.7842 -0.0783 -0.0783 0.0689 0.0689 0.0706 0.0706 4.3739 4.3739 4.5331 4.5331 4.5397 4.5397 6.2219 6.2219 6.6545 6.6545 6.6558 6.6558 12.4828 12.4828 12.4867 12.4867 12.7497 12.7497 12.8709 12.8709 k = 0.3561 0.3561 0.3561 ( 2503 PWs) bands (ev): -32.8841 -32.8841 -14.1467 -14.1467 -13.7701 -13.7701 -13.7686 -13.7686 -5.7706 -5.7706 -0.0797 -0.0797 0.0499 0.0499 0.0514 0.0514 4.3372 4.3372 4.4833 4.4833 4.4901 4.4901 6.2973 6.2973 6.7150 6.7150 6.7163 6.7163 12.5404 12.5404 12.5447 12.5447 12.7559 12.7559 12.8885 12.8885 k = 0.3636 0.3636 0.3636 ( 2509 PWs) bands (ev): -32.8840 -32.8840 -14.1473 -14.1473 -13.7706 -13.7706 -13.7693 -13.7693 -5.7574 -5.7574 -0.0813 -0.0813 0.0318 0.0318 0.0332 0.0332 4.3015 4.3015 4.4359 4.4359 4.4429 4.4429 6.3742 6.3742 6.7728 6.7728 6.7741 6.7741 12.5955 12.5955 12.6001 12.6001 12.7622 12.7622 12.9064 12.9065 k = 0.3712 0.3712 0.3712 ( 2509 PWs) bands (ev): -32.8839 -32.8839 -14.1478 -14.1478 -13.7711 -13.7711 -13.7699 -13.7699 -5.7447 -5.7447 -0.0832 -0.0832 0.0147 0.0147 0.0160 0.0160 4.2674 4.2674 4.3910 4.3910 4.3982 4.3982 6.4518 6.4518 6.8278 6.8278 6.8292 6.8292 12.6479 12.6479 12.6529 12.6529 12.7689 12.7689 12.9247 12.9250 k = 0.3788 0.3788 0.3788 ( 2503 PWs) bands (ev): -32.8838 -32.8838 -14.1483 -14.1483 -13.7716 -13.7716 -13.7705 -13.7705 -5.7326 -5.7326 -0.0854 -0.0854 -0.0014 -0.0014 -0.0002 -0.0002 4.2352 4.2352 4.3486 4.3486 4.3560 4.3560 6.5294 6.5294 6.8800 6.8800 6.8814 6.8814 12.6972 12.6972 12.7026 12.7026 12.7761 12.7761 12.9430 12.9431 k = 0.3864 0.3864 0.3864 ( 2503 PWs) bands (ev): -32.8837 -32.8837 -14.1488 -14.1488 -13.7720 -13.7720 -13.7710 -13.7710 -5.7209 -5.7209 -0.0878 -0.0878 -0.0166 -0.0166 -0.0154 -0.0154 4.2054 4.2054 4.3087 4.3087 4.3163 4.3163 6.6062 6.6062 6.9293 6.9293 6.9308 6.9308 12.7428 12.7428 12.7491 12.7491 12.7840 12.7840 12.9613 12.9613 k = 0.3939 0.3939 0.3939 ( 2506 PWs) bands (ev): -32.8836 -32.8836 -14.1492 -14.1492 -13.7724 -13.7724 -13.7716 -13.7716 -5.7098 -5.7098 -0.0906 -0.0906 -0.0307 -0.0307 -0.0296 -0.0296 4.1780 4.1780 4.2713 4.2713 4.2791 4.2791 6.6815 6.6815 6.9757 6.9757 6.9772 6.9772 12.7811 12.7811 12.7922 12.7922 12.7961 12.7961 12.9794 12.9794 k = 0.4015 0.4015 0.4015 ( 2515 PWs) bands (ev): -32.8835 -32.8835 -14.1497 -14.1497 -13.7728 -13.7728 -13.7721 -13.7721 -5.6993 -5.6993 -0.0936 -0.0936 -0.0439 -0.0439 -0.0429 -0.0429 4.1530 4.1530 4.2365 4.2365 4.2445 4.2445 6.7549 6.7549 7.0191 7.0191 7.0205 7.0205 12.7957 12.7957 12.8285 12.8285 12.8318 12.8318 12.9972 12.9973 k = 0.4091 0.4091 0.4091 ( 2515 PWs) bands (ev): -32.8834 -32.8834 -14.1500 -14.1500 -13.7732 -13.7732 -13.7725 -13.7725 -5.6894 -5.6894 -0.0968 -0.0968 -0.0560 -0.0560 -0.0552 -0.0552 4.1307 4.1307 4.2043 4.2043 4.2123 4.2123 6.8257 6.8257 7.0593 7.0593 7.0609 7.0609 12.8036 12.8036 12.8637 12.8637 12.8678 12.8678 13.0147 13.0147 k = 0.4167 0.4167 0.4167 ( 2509 PWs) bands (ev): -32.8833 -32.8833 -14.1504 -14.1504 -13.7735 -13.7735 -13.7729 -13.7729 -5.6802 -5.6802 -0.1001 -0.1001 -0.0672 -0.0672 -0.0664 -0.0664 4.1107 4.1107 4.1746 4.1746 4.1827 4.1827 6.8933 6.8933 7.0965 7.0965 7.0981 7.0981 12.8096 12.8096 12.8960 12.8960 12.9002 12.9002 13.0318 13.0318 k = 0.4242 0.4242 0.4242 ( 2509 PWs) bands (ev): -32.8832 -32.8832 -14.1507 -14.1507 -13.7738 -13.7738 -13.7733 -13.7733 -5.6716 -5.6716 -0.1035 -0.1035 -0.0775 -0.0775 -0.0767 -0.0767 4.0932 4.0932 4.1475 4.1475 4.1557 4.1557 6.9573 6.9573 7.1306 7.1306 7.1322 7.1322 12.8127 12.8127 12.9247 12.9247 12.9288 12.9288 13.0483 13.0483 k = 0.4318 0.4318 0.4318 ( 2503 PWs) bands (ev): -32.8832 -32.8832 -14.1510 -14.1510 -13.7741 -13.7741 -13.7737 -13.7737 -5.6638 -5.6638 -0.1070 -0.1070 -0.0867 -0.0867 -0.0860 -0.0860 4.0779 4.0779 4.1231 4.1231 4.1313 4.1313 7.0171 7.0171 7.1615 7.1615 7.1631 7.1631 12.8105 12.8105 12.9500 12.9500 12.9538 12.9538 13.0642 13.0642 k = 0.4394 0.4394 0.4394 ( 2512 PWs) bands (ev): -32.8831 -32.8831 -14.1513 -14.1513 -13.7743 -13.7743 -13.7740 -13.7740 -5.6567 -5.6567 -0.1104 -0.1104 -0.0950 -0.0950 -0.0944 -0.0944 4.0646 4.0646 4.1013 4.1013 4.1094 4.1094 7.0722 7.0722 7.1892 7.1892 7.1908 7.1908 12.8003 12.8003 12.9717 12.9717 12.9752 12.9752 13.0742 13.0742 k = 0.4470 0.4470 0.4470 ( 2506 PWs) bands (ev): -32.8830 -32.8830 -14.1515 -14.1515 -13.7745 -13.7745 -13.7743 -13.7743 -5.6503 -5.6503 -0.1136 -0.1136 -0.1023 -0.1023 -0.1018 -0.1018 4.0533 4.0533 4.0822 4.0822 4.0900 4.0900 7.1221 7.1221 7.2136 7.2136 7.2153 7.2153 12.7812 12.7812 12.9900 12.9900 12.9933 12.9933 13.0577 13.0577 k = 0.4545 0.4545 0.4545 ( 2500 PWs) bands (ev): -32.8830 -32.8830 -14.1517 -14.1517 -13.7747 -13.7747 -13.7745 -13.7745 -5.6448 -5.6448 -0.1166 -0.1166 -0.1086 -0.1086 -0.1081 -0.1081 4.0436 4.0436 4.0659 4.0659 4.0733 4.0733 7.1665 7.1665 7.2349 7.2349 7.2366 7.2366 12.7558 12.7558 13.0052 13.0052 13.0082 13.0082 13.0569 13.0569 k = 0.4621 0.4621 0.4621 ( 2503 PWs) bands (ev): -32.8829 -32.8829 -14.1519 -14.1519 -13.7748 -13.7748 -13.7748 -13.7748 -5.6400 -5.6400 -0.1193 -0.1193 -0.1140 -0.1140 -0.1135 -0.1135 4.0352 4.0352 4.0525 4.0525 4.0591 4.0591 7.2048 7.2048 7.2529 7.2529 7.2546 7.2546 12.7282 12.7282 13.0178 13.0178 13.0202 13.0202 13.0673 13.0673 k = 0.4697 0.4697 0.4697 ( 2503 PWs) bands (ev): -32.8829 -32.8829 -14.1520 -14.1520 -13.7749 -13.7749 -13.7749 -13.7749 -5.6361 -5.6361 -0.1216 -0.1216 -0.1183 -0.1183 -0.1179 -0.1179 4.0280 4.0280 4.0422 4.0422 4.0475 4.0475 7.2367 7.2367 7.2676 7.2676 7.2693 7.2693 12.7023 12.7023 13.0280 13.0280 13.0297 13.0297 13.0846 13.0846 k = 0.4773 0.4773 0.4773 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7751 -13.7751 -13.7751 -13.7751 -5.6331 -5.6331 -0.1235 -0.1235 -0.1217 -0.1217 -0.1214 -0.1214 4.0217 4.0217 4.0349 4.0349 4.0385 4.0385 7.2618 7.2618 7.2791 7.2791 7.2809 7.2809 12.6805 12.6805 13.0358 13.0358 13.0368 13.0368 13.1054 13.1054 k = 0.4848 0.4848 0.4848 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7752 -13.7752 -13.7752 -13.7752 -5.6309 -5.6309 -0.1249 -0.1249 -0.1241 -0.1241 -0.1238 -0.1238 4.0168 4.0168 4.0303 4.0303 4.0320 4.0320 7.2799 7.2799 7.2873 7.2873 7.2892 7.2892 12.6642 12.6642 13.0413 13.0413 13.0417 13.0417 13.1260 13.1260 k = 0.4924 0.4924 0.4924 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7752 -13.7752 -13.7752 -13.7752 -5.6295 -5.6295 -0.1259 -0.1259 -0.1254 -0.1254 -0.1253 -0.1253 4.0137 4.0137 4.0277 4.0277 4.0281 4.0281 7.2906 7.2906 7.2922 7.2922 7.2944 7.2944 12.6542 12.6542 13.0445 13.0445 13.0446 13.0446 13.1409 13.1409 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7752 -13.7752 -13.7752 -13.7752 -5.6291 -5.6291 -0.1263 -0.1263 -0.1258 -0.1258 -0.1258 -0.1258 4.0126 4.0126 4.0268 4.0268 4.0268 4.0268 7.2939 7.2939 7.2939 7.2939 7.2964 7.2964 12.6508 12.6508 13.0456 13.0456 13.0456 13.0456 13.1458 13.1458 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7752 -13.7752 -13.7752 -13.7752 -5.6291 -5.6291 -0.1263 -0.1263 -0.1258 -0.1258 -0.1258 -0.1258 4.0126 4.0126 4.0268 4.0268 4.0268 4.0268 7.2939 7.2939 7.2939 7.2939 7.2964 7.2964 12.6508 12.6508 13.0456 13.0456 13.0456 13.0456 13.1458 13.1458 k = 0.4907 0.5000 0.4907 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7752 -13.7752 -13.7752 -13.7752 -5.6295 -5.6295 -0.1265 -0.1265 -0.1252 -0.1252 -0.1248 -0.1248 4.0136 4.0136 4.0273 4.0273 4.0285 4.0285 7.2900 7.2900 7.2922 7.2922 7.2950 7.2950 12.6541 12.6541 13.0444 13.0444 13.0448 13.0448 13.1408 13.1408 k = 0.4815 0.5000 0.4815 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7752 -13.7752 -13.7751 -13.7751 -5.6308 -5.6308 -0.1282 -0.1282 -0.1228 -0.1228 -0.1219 -0.1219 4.0163 4.0163 4.0290 4.0290 4.0338 4.0338 7.2772 7.2772 7.2853 7.2853 7.2939 7.2939 12.6642 12.6642 13.0408 13.0408 13.0423 13.0423 13.1253 13.1253 k = 0.4722 0.5000 0.4722 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7752 -13.7752 -13.7749 -13.7749 -5.6330 -5.6330 -0.1309 -0.1309 -0.1188 -0.1188 -0.1169 -0.1169 4.0194 4.0194 4.0321 4.0321 4.0434 4.0434 7.2557 7.2557 7.2737 7.2737 7.2927 7.2927 12.6806 12.6806 13.0346 13.0347 13.0381 13.0381 13.1034 13.1034 k = 0.4630 0.5000 0.4630 ( 2504 PWs) bands (ev): -32.8829 -32.8829 -14.1520 -14.1520 -13.7752 -13.7752 -13.7747 -13.7747 -5.6361 -5.6361 -0.1348 -0.1348 -0.1132 -0.1132 -0.1099 -0.1099 4.0225 4.0225 4.0373 4.0373 4.0575 4.0575 7.2259 7.2259 7.2574 7.2574 7.2911 7.2911 12.7028 12.7028 13.0258 13.0258 13.0324 13.0324 13.0798 13.0798 k = 0.4537 0.5000 0.4537 ( 2498 PWs) bands (ev): -32.8829 -32.8829 -14.1518 -14.1518 -13.7752 -13.7752 -13.7743 -13.7743 -5.6399 -5.6399 -0.1398 -0.1398 -0.1060 -0.1060 -0.1008 -0.1008 4.0256 4.0256 4.0446 4.0446 4.0761 4.0761 7.1881 7.1881 7.2365 7.2365 7.2889 7.2889 12.7298 12.7298 13.0140 13.0140 13.0250 13.0250 13.0574 13.0574 k = 0.4444 0.5000 0.4444 ( 2502 PWs) bands (ev): -32.8830 -32.8830 -14.1517 -14.1517 -13.7752 -13.7752 -13.7740 -13.7740 -5.6446 -5.6446 -0.1460 -0.1460 -0.0972 -0.0972 -0.0898 -0.0898 4.0289 4.0289 4.0538 4.0538 4.0989 4.0989 7.1427 7.1427 7.2111 7.2111 7.2863 7.2863 12.7598 12.7598 12.9989 12.9989 13.0160 13.0160 13.0378 13.0378 k = 0.4352 0.5000 0.4352 ( 2500 PWs) bands (ev): -32.8830 -32.8830 -14.1515 -14.1515 -13.7752 -13.7752 -13.7736 -13.7736 -5.6501 -5.6501 -0.1534 -0.1534 -0.0869 -0.0869 -0.0768 -0.0768 4.0329 4.0329 4.0649 4.0649 4.1259 4.1259 7.0903 7.0903 7.1812 7.1812 7.2830 7.2830 12.7901 12.7901 12.9801 12.9801 13.0057 13.0057 13.0218 13.0218 k = 0.4259 0.5000 0.4259 ( 2504 PWs) bands (ev): -32.8831 -32.8831 -14.1513 -14.1513 -13.7752 -13.7752 -13.7731 -13.7731 -5.6564 -5.6564 -0.1620 -0.1620 -0.0750 -0.0750 -0.0618 -0.0618 4.0378 4.0378 4.0778 4.0778 4.1568 4.1568 7.0314 7.0314 7.1469 7.1469 7.2792 7.2792 12.8167 12.8167 12.9569 12.9569 12.9951 12.9951 13.0096 13.0096 k = 0.4167 0.5000 0.4167 ( 2508 PWs) bands (ev): -32.8832 -32.8832 -14.1510 -14.1510 -13.7752 -13.7752 -13.7726 -13.7726 -5.6633 -5.6633 -0.1719 -0.1719 -0.0616 -0.0616 -0.0448 -0.0448 4.0438 4.0438 4.0925 4.0925 4.1916 4.1916 6.9665 6.9665 7.1083 7.1083 7.2748 7.2748 12.8349 12.8349 12.9288 12.9288 12.9856 12.9856 13.0002 13.0002 k = 0.4074 0.5000 0.4074 ( 2508 PWs) bands (ev): -32.8832 -32.8832 -14.1507 -14.1507 -13.7752 -13.7752 -13.7720 -13.7720 -5.6710 -5.6710 -0.1830 -0.1830 -0.0466 -0.0466 -0.0258 -0.0258 4.0512 4.0512 4.1089 4.1089 4.2301 4.2301 6.8962 6.8962 7.0655 7.0655 7.2697 7.2697 12.8418 12.8418 12.8950 12.8950 12.9780 12.9780 12.9923 12.9924 k = 0.3981 0.5000 0.3981 ( 2508 PWs) bands (ev): -32.8833 -32.8833 -14.1504 -14.1504 -13.7752 -13.7752 -13.7713 -13.7713 -5.6793 -5.6793 -0.1954 -0.1954 -0.0300 -0.0300 -0.0049 -0.0049 4.0601 4.0601 4.1271 4.1271 4.2720 4.2720 6.8211 6.8211 7.0186 7.0186 7.2639 7.2639 12.8370 12.8370 12.8557 12.8557 12.9705 12.9706 12.9846 12.9847 k = 0.3889 0.5000 0.3889 ( 2516 PWs) bands (ev): -32.8834 -32.8834 -14.1501 -14.1501 -13.7752 -13.7752 -13.7706 -13.7706 -5.6883 -5.6883 -0.2091 -0.2091 -0.0120 -0.0120 0.0180 0.0180 4.0708 4.0708 4.1470 4.1470 4.3172 4.3172 6.7420 6.7420 6.9676 6.9676 7.2573 7.2573 12.8044 12.8044 12.8292 12.8292 12.9516 12.9516 12.9740 12.9740 k = 0.3796 0.5000 0.3796 ( 2516 PWs) bands (ev): -32.8835 -32.8835 -14.1498 -14.1498 -13.7752 -13.7752 -13.7698 -13.7698 -5.6977 -5.6977 -0.2241 -0.2241 0.0076 0.0076 0.0428 0.0428 4.0833 4.0833 4.1687 4.1687 4.3653 4.3653 6.6596 6.6596 6.9128 6.9128 7.2501 7.2501 12.7491 12.7491 12.8120 12.8120 12.9204 12.9204 12.9649 12.9649 k = 0.3704 0.5000 0.3704 ( 2512 PWs) bands (ev): -32.8836 -32.8836 -14.1494 -14.1494 -13.7752 -13.7752 -13.7689 -13.7689 -5.7077 -5.7077 -0.2404 -0.2404 0.0287 0.0287 0.0696 0.0696 4.0981 4.0981 4.1922 4.1922 4.4160 4.4160 6.5746 6.5746 6.8542 6.8542 7.2421 7.2421 12.6846 12.6846 12.7924 12.7924 12.8851 12.8851 12.9550 12.9550 k = 0.3611 0.5000 0.3611 ( 2512 PWs) bands (ev): -32.8837 -32.8837 -14.1490 -14.1490 -13.7752 -13.7752 -13.7681 -13.7681 -5.7182 -5.7182 -0.2581 -0.2581 0.0513 0.0513 0.0984 0.0984 4.1151 4.1151 4.2174 4.2174 4.4688 4.4688 6.4878 6.4878 6.7921 6.7921 7.2333 7.2333 12.6107 12.6107 12.7708 12.7708 12.8471 12.8471 12.9444 12.9444 k = 0.3519 0.5000 0.3519 ( 2512 PWs) bands (ev): -32.8838 -32.8838 -14.1485 -14.1485 -13.7752 -13.7752 -13.7671 -13.7671 -5.7291 -5.7291 -0.2770 -0.2770 0.0754 0.0754 0.1290 0.1290 4.1345 4.1345 4.2443 4.2443 4.5232 4.5232 6.4001 6.4001 6.7264 6.7264 7.2237 7.2237 12.5275 12.5275 12.7480 12.7480 12.8070 12.8070 12.9335 12.9335 k = 0.3426 0.5000 0.3426 ( 2516 PWs) bands (ev): -32.8839 -32.8839 -14.1481 -14.1481 -13.7752 -13.7752 -13.7662 -13.7662 -5.7404 -5.7404 -0.2972 -0.2972 0.1010 0.1010 0.1615 0.1615 4.1565 4.1565 4.2730 4.2730 4.5782 4.5782 6.3129 6.3129 6.6574 6.6574 7.2134 7.2134 12.4351 12.4351 12.7245 12.7245 12.7648 12.7648 12.9226 12.9226 k = 0.3333 0.5000 0.3333 ( 2528 PWs) bands (ev): -32.8840 -32.8840 -14.1477 -14.1477 -13.7752 -13.7752 -13.7652 -13.7652 -5.7520 -5.7520 -0.3186 -0.3186 0.1280 0.1280 0.1959 0.1959 4.1812 4.1812 4.3034 4.3034 4.6328 4.6328 6.2273 6.2273 6.5853 6.5853 7.2023 7.2023 12.3338 12.3338 12.7006 12.7006 12.7211 12.7211 12.9118 12.9118 k = 0.3241 0.5000 0.3241 ( 2520 PWs) bands (ev): -32.8841 -32.8841 -14.1472 -14.1472 -13.7751 -13.7751 -13.7641 -13.7641 -5.7638 -5.7638 -0.3412 -0.3412 0.1566 0.1566 0.2322 0.2322 4.2087 4.2087 4.3355 4.3355 4.6855 4.6855 6.1452 6.1452 6.5102 6.5102 7.1905 7.1905 12.2246 12.2246 12.6750 12.6750 12.6774 12.6774 12.9014 12.9014 k = 0.3148 0.5000 0.3148 ( 2524 PWs) bands (ev): -32.8842 -32.8842 -14.1467 -14.1467 -13.7751 -13.7751 -13.7630 -13.7630 -5.7759 -5.7759 -0.3649 -0.3649 0.1866 0.1866 0.2703 0.2703 4.2390 4.2390 4.3694 4.3694 4.7341 4.7341 6.0688 6.0688 6.4322 6.4322 7.1779 7.1779 12.1079 12.1079 12.6293 12.6293 12.6528 12.6528 12.8915 12.8915 k = 0.3056 0.5000 0.3056 ( 2516 PWs) bands (ev): -32.8843 -32.8843 -14.1462 -14.1462 -13.7751 -13.7751 -13.7619 -13.7619 -5.7881 -5.7881 -0.3896 -0.3896 0.2181 0.2181 0.3103 0.3103 4.2723 4.2723 4.4050 4.4050 4.7760 4.7760 6.0011 6.0011 6.3516 6.3516 7.1647 7.1647 11.9850 11.9850 12.5821 12.5821 12.6289 12.6289 12.8823 12.8823 k = 0.2963 0.5000 0.2963 ( 2516 PWs) bands (ev): -32.8844 -32.8844 -14.1457 -14.1457 -13.7750 -13.7750 -13.7607 -13.7607 -5.8005 -5.8005 -0.4154 -0.4154 0.2511 0.2511 0.3521 0.3521 4.3085 4.3085 4.4423 4.4423 4.8075 4.8075 5.9458 5.9458 6.2685 6.2685 7.1508 7.1508 11.8567 11.8567 12.5342 12.5342 12.6053 12.6053 12.8740 12.8740 k = 0.2870 0.5000 0.2870 ( 2526 PWs) bands (ev): -32.8846 -32.8846 -14.1452 -14.1452 -13.7750 -13.7750 -13.7596 -13.7596 -5.8129 -5.8129 -0.4419 -0.4419 0.2856 0.2856 0.3956 0.3956 4.3476 4.3476 4.4812 4.4812 4.8247 4.8247 5.9070 5.9070 6.1831 6.1831 7.1363 7.1363 11.7239 11.7239 12.4860 12.4860 12.5820 12.5820 12.8666 12.8666 k = 0.2778 0.5000 0.2778 ( 2526 PWs) bands (ev): -32.8847 -32.8847 -14.1447 -14.1447 -13.7750 -13.7750 -13.7584 -13.7584 -5.8254 -5.8254 -0.4693 -0.4693 0.3215 0.3215 0.4409 0.4409 4.3895 4.3895 4.5219 4.5219 4.8240 4.8240 5.8884 5.8884 6.0955 6.0955 7.1212 7.1212 11.5877 11.5877 12.4376 12.4376 12.5590 12.5590 12.8602 12.8602 k = 0.2685 0.5000 0.2685 ( 2530 PWs) bands (ev): -32.8848 -32.8848 -14.1442 -14.1442 -13.7750 -13.7750 -13.7572 -13.7572 -5.8378 -5.8378 -0.4973 -0.4973 0.3589 0.3589 0.4879 0.4879 4.4344 4.4344 4.5642 4.5642 4.8034 4.8034 5.8921 5.8921 6.0061 6.0061 7.1056 7.1056 11.4487 11.4487 12.3894 12.3894 12.5362 12.5362 12.8550 12.8550 k = 0.2593 0.5000 0.2593 ( 2526 PWs) bands (ev): -32.8850 -32.8850 -14.1437 -14.1437 -13.7749 -13.7749 -13.7559 -13.7559 -5.8502 -5.8502 -0.5259 -0.5259 0.3978 0.3978 0.5365 0.5365 4.4820 4.4820 4.6082 4.6082 4.7633 4.7633 5.9147 5.9147 5.9177 5.9177 7.0896 7.0896 11.3078 11.3078 12.3415 12.3415 12.5139 12.5139 12.8510 12.8510 k = 0.2500 0.5000 0.2500 ( 2534 PWs) bands (ev): -32.8851 -32.8851 -14.1432 -14.1432 -13.7749 -13.7749 -13.7547 -13.7547 -5.8624 -5.8624 -0.5549 -0.5549 0.4382 0.4382 0.5868 0.5868 4.5323 4.5323 4.6538 4.6538 4.7062 4.7062 5.8220 5.8220 5.9624 5.9624 7.0732 7.0732 11.1655 11.1655 12.2941 12.2941 12.4918 12.4918 12.8481 12.8481 k = 0.2407 0.5000 0.2407 ( 2534 PWs) bands (ev): -32.8852 -32.8852 -14.1427 -14.1427 -13.7748 -13.7748 -13.7534 -13.7534 -5.8746 -5.8746 -0.5841 -0.5841 0.4801 0.4801 0.6388 0.6388 4.5852 4.5852 4.6358 4.6358 4.7009 4.7009 5.7278 5.7278 6.0230 6.0230 7.0564 7.0564 11.0225 11.0225 12.2475 12.2475 12.4702 12.4702 12.8463 12.8463 k = 0.2315 0.5000 0.2315 ( 2528 PWs) bands (ev): -32.8854 -32.8854 -14.1421 -14.1421 -13.7747 -13.7747 -13.7521 -13.7521 -5.8865 -5.8865 -0.6136 -0.6136 0.5236 0.5236 0.6922 0.6922 4.5551 4.5551 4.6405 4.6405 4.7496 4.7496 5.6325 5.6325 6.0962 6.0962 7.0393 7.0393 10.8794 10.8794 12.2018 12.2018 12.4489 12.4489 12.8457 12.8457 k = 0.2222 0.5000 0.2222 ( 2532 PWs) bands (ev): -32.8855 -32.8855 -14.1416 -14.1416 -13.7747 -13.7747 -13.7509 -13.7509 -5.8983 -5.8983 -0.6431 -0.6431 0.5685 0.5685 0.7472 0.7472 4.4671 4.4671 4.6980 4.6980 4.7997 4.7997 5.5361 5.5361 6.1790 6.1790 7.0221 7.0221 10.7364 10.7364 12.1571 12.1571 12.4281 12.4281 12.8460 12.8460 k = 0.2130 0.5000 0.2130 ( 2532 PWs) bands (ev): -32.8856 -32.8856 -14.1411 -14.1411 -13.7746 -13.7746 -13.7496 -13.7496 -5.9098 -5.9098 -0.6726 -0.6726 0.6149 0.6149 0.8036 0.8036 4.3738 4.3738 4.7576 4.7576 4.8513 4.8513 5.4389 5.4389 6.2693 6.2693 7.0046 7.0046 10.5942 10.5942 12.1137 12.1137 12.4077 12.4077 12.8470 12.8470 k = 0.2037 0.5000 0.2037 ( 2528 PWs) bands (ev): -32.8857 -32.8857 -14.1406 -14.1406 -13.7746 -13.7746 -13.7484 -13.7484 -5.9210 -5.9210 -0.7018 -0.7018 0.6629 0.6629 0.8614 0.8614 4.2767 4.2767 4.8191 4.8191 4.9042 4.9042 5.3411 5.3411 6.3653 6.3653 6.9871 6.9871 10.4530 10.4530 12.0715 12.0715 12.3879 12.3879 12.8486 12.8486 k = 0.1944 0.5000 0.1944 ( 2524 PWs) bands (ev): -32.8859 -32.8859 -14.1401 -14.1401 -13.7745 -13.7745 -13.7471 -13.7471 -5.9319 -5.9319 -0.7307 -0.7307 0.7124 0.7124 0.9204 0.9204 4.1771 4.1771 4.8822 4.8822 4.9584 4.9584 5.2430 5.2430 6.4659 6.4659 6.9695 6.9695 10.3131 10.3131 12.0308 12.0308 12.3685 12.3685 12.8505 12.8505 k = 0.1852 0.5000 0.1852 ( 2532 PWs) bands (ev): -32.8860 -32.8860 -14.1397 -14.1397 -13.7744 -13.7744 -13.7460 -13.7460 -5.9424 -5.9424 -0.7592 -0.7592 0.7635 0.7635 0.9807 0.9807 4.0757 4.0757 4.9468 4.9468 5.0137 5.0137 5.1446 5.1446 6.5700 6.5700 6.9519 6.9519 10.1751 10.1751 11.9915 11.9915 12.3496 12.3496 12.8509 12.8509 k = 0.1759 0.5000 0.1759 ( 2518 PWs) bands (ev): -32.8861 -32.8861 -14.1391 -14.1391 -13.7743 -13.7743 -13.7447 -13.7447 -5.9526 -5.9526 -0.7870 -0.7870 0.8161 0.8161 1.0421 1.0421 3.9733 3.9733 5.0124 5.0124 5.0463 5.0463 5.0702 5.0702 6.6766 6.6766 6.9344 6.9344 10.0390 10.0390 11.9538 11.9538 12.3315 12.3315 12.8001 12.8001 k = 0.1667 0.5000 0.1667 ( 2514 PWs) bands (ev): -32.8862 -32.8862 -14.1387 -14.1387 -13.7742 -13.7742 -13.7436 -13.7436 -5.9624 -5.9624 -0.8142 -0.8142 0.8702 0.8702 1.1044 1.1044 3.8703 3.8703 4.9482 4.9482 5.0789 5.0789 5.1276 5.1276 6.7851 6.7851 6.9171 6.9171 9.9053 9.9053 11.9178 11.9178 12.3139 12.3139 12.7251 12.7251 k = 0.1574 0.5000 0.1574 ( 2518 PWs) bands (ev): -32.8863 -32.8863 -14.1383 -14.1383 -13.7741 -13.7741 -13.7425 -13.7425 -5.9718 -5.9718 -0.8406 -0.8406 0.9259 0.9259 1.1676 1.1676 3.7671 3.7671 4.8506 4.8506 5.1458 5.1458 5.1857 5.1857 6.8948 6.8948 6.8999 6.8999 9.7743 9.7743 11.8835 11.8835 12.2970 12.2970 12.6459 12.6459 k = 0.1481 0.5000 0.1481 ( 2530 PWs) bands (ev): -32.8864 -32.8864 -14.1379 -14.1379 -13.7741 -13.7741 -13.7414 -13.7414 -5.9808 -5.9808 -0.8661 -0.8661 0.9832 0.9832 1.2315 1.2315 3.6640 3.6640 4.7538 4.7538 5.2129 5.2129 5.2445 5.2445 6.8829 6.8829 7.0052 7.0052 9.6462 9.6462 11.8509 11.8509 12.2807 12.2808 12.5639 12.5639 k = 0.1389 0.5000 0.1389 ( 2526 PWs) bands (ev): -32.8865 -32.8865 -14.1375 -14.1375 -13.7740 -13.7740 -13.7404 -13.7404 -5.9893 -5.9893 -0.8905 -0.8905 1.0420 1.0420 1.2959 1.2959 3.5613 3.5613 4.6580 4.6580 5.2798 5.2798 5.3037 5.3037 6.8661 6.8661 7.1154 7.1154 9.5215 9.5215 11.8202 11.8202 12.2653 12.2653 12.4802 12.4802 k = 0.1296 0.5000 0.1296 ( 2526 PWs) bands (ev): -32.8866 -32.8866 -14.1371 -14.1371 -13.7739 -13.7739 -13.7394 -13.7394 -5.9973 -5.9973 -0.9139 -0.9139 1.1024 1.1024 1.3606 1.3606 3.4592 3.4592 4.5635 4.5635 5.3461 5.3461 5.3630 5.3630 6.8497 6.8497 7.2250 7.2250 9.4004 9.4004 11.7913 11.7913 12.2506 12.2506 12.3957 12.3957 k = 0.1204 0.5000 0.1204 ( 2526 PWs) bands (ev): -32.8867 -32.8867 -14.1368 -14.1368 -13.7739 -13.7739 -13.7384 -13.7384 -6.0048 -6.0048 -0.9360 -0.9360 1.1644 1.1644 1.4253 1.4253 3.3578 3.3578 4.4707 4.4707 5.4112 5.4112 5.4223 5.4223 6.8337 6.8337 7.3331 7.3331 9.2834 9.2834 11.7643 11.7643 12.2367 12.2367 12.3111 12.3111 k = 0.1111 0.5000 0.1111 ( 2520 PWs) bands (ev): -32.8868 -32.8868 -14.1364 -14.1364 -13.7738 -13.7738 -13.7375 -13.7375 -6.0119 -6.0119 -0.9568 -0.9568 1.2279 1.2279 1.4897 1.4897 3.2573 3.2573 4.3800 4.3800 5.4747 5.4747 5.4813 5.4813 6.8180 6.8180 7.4393 7.4393 9.1709 9.1709 11.7393 11.7393 12.2231 12.2231 12.2278 12.2278 k = 0.1019 0.5000 0.1019 ( 2524 PWs) bands (ev): -32.8869 -32.8869 -14.1362 -14.1362 -13.7737 -13.7737 -13.7367 -13.7367 -6.0184 -6.0184 -0.9763 -0.9763 1.2930 1.2930 1.5534 1.5534 3.1579 3.1579 4.2918 4.2918 5.5355 5.5355 5.5401 5.5401 6.8028 6.8028 7.5425 7.5425 9.0634 9.0634 11.7161 11.7161 12.1446 12.1446 12.2116 12.2116 k = 0.0926 0.5000 0.0926 ( 2524 PWs) bands (ev): -32.8870 -32.8870 -14.1359 -14.1359 -13.7736 -13.7736 -13.7359 -13.7359 -6.0244 -6.0244 -0.9943 -0.9943 1.3595 1.3595 1.6160 1.6160 3.0596 3.0596 4.2067 4.2067 5.5930 5.5930 5.5984 5.5984 6.7881 6.7881 7.6421 7.6421 8.9614 8.9614 11.6949 11.6949 12.0645 12.0645 12.2002 12.2002 k = 0.0833 0.5000 0.0833 ( 2524 PWs) bands (ev): -32.8870 -32.8870 -14.1356 -14.1356 -13.7736 -13.7736 -13.7352 -13.7352 -6.0298 -6.0298 -1.0108 -1.0108 1.4276 1.4276 1.6770 1.6770 2.9627 2.9627 4.1251 4.1251 5.6477 5.6477 5.6545 5.6545 6.7740 6.7740 7.7372 7.7372 8.8655 8.8655 11.6757 11.6757 11.9874 11.9874 12.1897 12.1897 k = 0.0741 0.5000 0.0741 ( 2528 PWs) bands (ev): -32.8871 -32.8871 -14.1354 -14.1354 -13.7735 -13.7735 -13.7346 -13.7346 -6.0347 -6.0347 -1.0258 -1.0258 1.4970 1.4970 1.7357 1.7357 2.8672 2.8672 4.0479 4.0479 5.6997 5.6997 5.7074 5.7074 6.7605 6.7605 7.8267 7.8267 8.7763 8.7763 11.6585 11.6585 11.9143 11.9143 12.1801 12.1801 k = 0.0648 0.5000 0.0648 ( 2528 PWs) bands (ev): -32.8872 -32.8872 -14.1352 -14.1352 -13.7735 -13.7735 -13.7340 -13.7340 -6.0391 -6.0391 -1.0391 -1.0391 1.5677 1.5677 1.7913 1.7913 2.7733 2.7733 3.9757 3.9757 5.7482 5.7482 5.7562 5.7562 6.7479 6.7479 7.9095 7.9095 8.6948 8.6948 11.6432 11.6432 11.8461 11.8461 12.1712 12.1712 k = 0.0556 0.5000 0.0556 ( 2538 PWs) bands (ev): -32.8872 -32.8872 -14.1351 -14.1351 -13.7735 -13.7735 -13.7336 -13.7336 -6.0429 -6.0429 -1.0507 -1.0507 1.6396 1.6396 1.8430 1.8430 2.6813 2.6813 3.9097 3.9097 5.7927 5.7927 5.8005 5.8005 6.7363 6.7363 7.9847 7.9847 8.6215 8.6215 11.6300 11.6300 11.7839 11.7839 12.1629 12.1629 k = 0.0463 0.5000 0.0463 ( 2538 PWs) bands (ev): -32.8873 -32.8873 -14.1349 -14.1349 -13.7734 -13.7734 -13.7331 -13.7331 -6.0461 -6.0461 -1.0607 -1.0607 1.7123 1.7123 1.8897 1.8897 2.5914 2.5914 3.8508 3.8508 5.8322 5.8322 5.8395 5.8395 6.7258 6.7258 8.0509 8.0509 8.5575 8.5575 11.6188 11.6188 11.7288 11.7288 12.1552 12.1552 k = 0.0370 0.5000 0.0370 ( 2542 PWs) bands (ev): -32.8873 -32.8873 -14.1348 -14.1348 -13.7734 -13.7734 -13.7328 -13.7328 -6.0488 -6.0488 -1.0688 -1.0688 1.7854 1.7854 1.9303 1.9303 2.5043 2.5043 3.8001 3.8001 5.8659 5.8659 5.8726 5.8726 6.7167 6.7167 8.1072 8.1072 8.5035 8.5035 11.6096 11.6096 11.6818 11.6818 12.1478 12.1478 k = 0.0278 0.5000 0.0278 ( 2540 PWs) bands (ev): -32.8873 -32.8873 -14.1347 -14.1347 -13.7734 -13.7734 -13.7325 -13.7325 -6.0508 -6.0508 -1.0752 -1.0752 1.8576 1.8576 1.9636 1.9636 2.4211 2.4211 3.7590 3.7590 5.8931 5.8931 5.8993 5.8993 6.7093 6.7093 8.1522 8.1522 8.4604 8.4604 11.6024 11.6024 11.6440 11.6440 12.1408 12.1408 k = 0.0185 0.5000 0.0185 ( 2540 PWs) bands (ev): -32.8873 -32.8873 -14.1346 -14.1346 -13.7734 -13.7734 -13.7323 -13.7323 -6.0523 -6.0523 -1.0798 -1.0798 1.9263 1.9263 1.9884 1.9884 2.3446 2.3446 3.7286 3.7286 5.9129 5.9129 5.9190 5.9190 6.7037 6.7037 8.1852 8.1852 8.4290 8.4290 11.5971 11.5971 11.6164 11.6164 12.1343 12.1343 k = 0.0093 0.5000 0.0093 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1347 -14.1347 -13.7734 -13.7734 -13.7323 -13.7323 -6.0532 -6.0532 -1.0825 -1.0825 1.9835 1.9835 2.0037 2.0037 2.2826 2.2826 3.7099 3.7099 5.9250 5.9250 5.9310 5.9310 6.7003 6.7003 8.2054 8.2054 8.4099 8.4099 11.5933 11.5933 11.6001 11.6001 12.1295 12.1295 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -32.8874 -32.8874 -14.1347 -14.1347 -13.7734 -13.7734 -13.7322 -13.7322 -6.0535 -6.0535 -1.0835 -1.0835 2.0087 2.0087 2.0090 2.0090 2.2556 2.2556 3.7036 3.7036 5.9290 5.9290 5.9351 5.9351 6.6992 6.6992 8.2121 8.2121 8.4035 8.4035 11.5909 11.5909 11.5958 11.5958 12.1277 12.1277 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -32.8851 -32.8851 -14.1446 -14.1446 -13.7849 -13.7849 -13.7437 -13.7437 -5.8630 -5.8630 -0.4064 -0.4064 -0.4008 -0.4008 2.7410 2.7410 2.8374 2.8374 3.4417 3.4417 5.6282 5.6282 5.6286 5.6286 6.9816 6.9816 6.9827 6.9827 11.5347 11.5347 11.5457 11.5457 12.3552 12.3552 12.6650 12.6650 k = 0.5000 0.5000 0.0132 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1447 -14.1447 -13.7849 -13.7849 -13.7439 -13.7439 -5.8627 -5.8627 -0.4060 -0.4060 -0.4005 -0.4005 2.6476 2.6476 2.9326 2.9326 3.4426 3.4426 5.6240 5.6240 5.6244 5.6244 6.9831 6.9831 6.9841 6.9841 11.5395 11.5395 11.5505 11.5505 12.3561 12.3561 12.6652 12.6652 k = 0.5000 0.5000 0.0263 ( 2520 PWs) bands (ev): -32.8851 -32.8851 -14.1447 -14.1447 -13.7849 -13.7849 -13.7440 -13.7440 -5.8616 -5.8616 -0.4047 -0.4047 -0.3992 -0.3992 2.5206 2.5206 3.0653 3.0653 3.4453 3.4453 5.6116 5.6116 5.6119 5.6119 6.9875 6.9875 6.9886 6.9886 11.5539 11.5539 11.5649 11.5649 12.3590 12.3590 12.6662 12.6662 k = 0.5000 0.5000 0.0395 ( 2520 PWs) bands (ev): -32.8850 -32.8850 -14.1447 -14.1447 -13.7848 -13.7848 -13.7443 -13.7443 -5.8598 -5.8598 -0.4027 -0.4027 -0.3972 -0.3972 2.3930 2.3930 3.2025 3.2025 3.4498 3.4498 5.5913 5.5913 5.5915 5.5915 6.9946 6.9946 6.9957 6.9957 11.5778 11.5778 11.5886 11.5886 12.3638 12.3638 12.6679 12.6679 k = 0.5000 0.5000 0.0526 ( 2520 PWs) bands (ev): -32.8850 -32.8850 -14.1448 -14.1448 -13.7847 -13.7847 -13.7447 -13.7447 -5.8573 -5.8573 -0.3998 -0.3998 -0.3944 -0.3944 2.2670 2.2670 3.3420 3.3420 3.4560 3.4560 5.5637 5.5637 5.5637 5.5637 7.0041 7.0041 7.0052 7.0052 11.6108 11.6108 11.6215 11.6215 12.3706 12.3706 12.6703 12.6703 k = 0.5000 0.5000 0.0658 ( 2520 PWs) bands (ev): -32.8850 -32.8850 -14.1449 -14.1449 -13.7846 -13.7846 -13.7452 -13.7452 -5.8541 -5.8541 -0.3961 -0.3961 -0.3908 -0.3908 2.1429 2.1429 3.4640 3.4640 3.4832 3.4832 5.5291 5.5291 5.5292 5.5292 7.0155 7.0155 7.0166 7.0166 11.6526 11.6526 11.6632 11.6632 12.3792 12.3792 12.6733 12.6733 k = 0.5000 0.5000 0.0789 ( 2520 PWs) bands (ev): -32.8849 -32.8849 -14.1450 -14.1450 -13.7844 -13.7844 -13.7458 -13.7458 -5.8502 -5.8502 -0.3917 -0.3917 -0.3864 -0.3864 2.0210 2.0210 3.4736 3.4736 3.6260 3.6260 5.4883 5.4883 5.4886 5.4886 7.0285 7.0285 7.0296 7.0296 11.7028 11.7028 11.7132 11.7132 12.3897 12.3897 12.6770 12.6770 k = 0.5000 0.5000 0.0921 ( 2528 PWs) bands (ev): -32.8849 -32.8849 -14.1452 -14.1452 -13.7842 -13.7842 -13.7466 -13.7466 -5.8457 -5.8457 -0.3865 -0.3865 -0.3813 -0.3813 1.9016 1.9016 3.4849 3.4849 3.7701 3.7701 5.4421 5.4421 5.4428 5.4428 7.0425 7.0425 7.0437 7.0437 11.7608 11.7608 11.7710 11.7710 12.4019 12.4019 12.6813 12.6813 k = 0.5000 0.5000 0.1053 ( 2528 PWs) bands (ev): -32.8849 -32.8849 -14.1453 -14.1453 -13.7840 -13.7840 -13.7474 -13.7474 -5.8405 -5.8405 -0.3805 -0.3805 -0.3755 -0.3755 1.7846 1.7846 3.4977 3.4977 3.9154 3.9154 5.3914 5.3914 5.3923 5.3923 7.0573 7.0573 7.0585 7.0585 11.8259 11.8259 11.8359 11.8359 12.4159 12.4159 12.6863 12.6863 k = 0.5000 0.5000 0.1184 ( 2528 PWs) bands (ev): -32.8848 -32.8848 -14.1455 -14.1455 -13.7837 -13.7837 -13.7483 -13.7483 -5.8347 -5.8347 -0.3738 -0.3738 -0.3689 -0.3689 1.6702 1.6702 3.5121 3.5121 4.0616 4.0616 5.3367 5.3367 5.3379 5.3379 7.0725 7.0725 7.0737 7.0737 11.8974 11.8974 11.9071 11.9071 12.4317 12.4317 12.6919 12.6919 k = 0.5000 0.5000 0.1316 ( 2528 PWs) bands (ev): -32.8847 -32.8847 -14.1457 -14.1457 -13.7834 -13.7834 -13.7492 -13.7492 -5.8283 -5.8283 -0.3665 -0.3665 -0.3617 -0.3617 1.5585 1.5585 3.5279 3.5279 4.2087 4.2087 5.2788 5.2788 5.2803 5.2803 7.0877 7.0877 7.0890 7.0890 11.9743 11.9743 11.9838 11.9838 12.4490 12.4490 12.6982 12.6982 k = 0.5000 0.5000 0.1447 ( 2520 PWs) bands (ev): -32.8847 -32.8847 -14.1459 -14.1459 -13.7831 -13.7831 -13.7502 -13.7502 -5.8214 -5.8214 -0.3584 -0.3584 -0.3538 -0.3538 1.4496 1.4496 3.5450 3.5450 4.3565 4.3565 5.2183 5.2183 5.2201 5.2201 7.1028 7.1028 7.1042 7.1042 12.0557 12.0557 12.0649 12.0649 12.4680 12.4680 12.7051 12.7051 k = 0.5000 0.5000 0.1579 ( 2524 PWs) bands (ev): -32.8846 -32.8846 -14.1461 -14.1461 -13.7828 -13.7828 -13.7513 -13.7513 -5.8140 -5.8140 -0.3498 -0.3498 -0.3454 -0.3454 1.3435 1.3435 3.5634 3.5634 4.5048 4.5048 5.1558 5.1558 5.1579 5.1579 7.1176 7.1176 7.1190 7.1190 12.1404 12.1404 12.1494 12.1494 12.4884 12.4884 12.7125 12.7125 k = 0.5000 0.5000 0.1711 ( 2524 PWs) bands (ev): -32.8845 -32.8845 -14.1464 -14.1464 -13.7824 -13.7824 -13.7525 -13.7525 -5.8062 -5.8062 -0.3406 -0.3406 -0.3364 -0.3364 1.2404 1.2404 3.5830 3.5830 4.6533 4.6533 5.0918 5.0918 5.0944 5.0944 7.1319 7.1319 7.1334 7.1334 12.2272 12.2272 12.2359 12.2359 12.5102 12.5102 12.7206 12.7206 k = 0.5000 0.5000 0.1842 ( 2524 PWs) bands (ev): -32.8844 -32.8844 -14.1466 -14.1466 -13.7821 -13.7821 -13.7537 -13.7537 -5.7979 -5.7979 -0.3310 -0.3310 -0.3269 -0.3269 1.1403 1.1403 3.6035 3.6035 4.8019 4.8019 5.0269 5.0269 5.0298 5.0298 7.1457 7.1457 7.1472 7.1472 12.3145 12.3145 12.3230 12.3230 12.5333 12.5333 12.7292 12.7292 k = 0.5000 0.5000 0.1974 ( 2512 PWs) bands (ev): -32.8843 -32.8843 -14.1468 -14.1468 -13.7817 -13.7817 -13.7549 -13.7549 -5.7892 -5.7892 -0.3208 -0.3208 -0.3169 -0.3169 1.0434 1.0434 3.6250 3.6250 4.9503 4.9503 4.9616 4.9616 4.9648 4.9648 7.1589 7.1589 7.1604 7.1604 12.4010 12.4010 12.4094 12.4094 12.5576 12.5576 12.7385 12.7385 k = 0.5000 0.5000 0.2105 ( 2520 PWs) bands (ev): -32.8842 -32.8842 -14.1472 -14.1472 -13.7813 -13.7813 -13.7562 -13.7562 -5.7802 -5.7802 -0.3102 -0.3102 -0.3066 -0.3066 0.9497 0.9497 3.6472 3.6472 4.8961 4.8961 4.8998 4.8998 5.0983 5.0983 7.1714 7.1714 7.1729 7.1729 12.4850 12.4850 12.4934 12.4934 12.5830 12.5830 12.7483 12.7483 k = 0.5000 0.5000 0.2237 ( 2520 PWs) bands (ev): -32.8842 -32.8842 -14.1475 -14.1475 -13.7809 -13.7809 -13.7574 -13.7574 -5.7710 -5.7710 -0.2993 -0.2993 -0.2959 -0.2959 0.8593 0.8593 3.6701 3.6701 4.8310 4.8310 4.8350 4.8350 5.2456 5.2456 7.1832 7.1832 7.1848 7.1848 12.5647 12.5647 12.5735 12.5735 12.6097 12.6097 12.7587 12.7587 k = 0.5000 0.5000 0.2368 ( 2520 PWs) bands (ev): -32.8841 -32.8841 -14.1478 -14.1478 -13.7805 -13.7805 -13.7587 -13.7587 -5.7616 -5.7616 -0.2881 -0.2881 -0.2849 -0.2849 0.7722 0.7722 3.6935 3.6935 4.7666 4.7666 4.7710 4.7710 5.3918 5.3918 7.1943 7.1943 7.1960 7.1960 12.6309 12.6309 12.6454 12.6454 12.6484 12.6484 12.7697 12.7697 k = 0.5000 0.5000 0.2500 ( 2504 PWs) bands (ev): -32.8840 -32.8840 -14.1480 -14.1480 -13.7801 -13.7801 -13.7600 -13.7600 -5.7520 -5.7520 -0.2767 -0.2767 -0.2738 -0.2738 0.6887 0.6887 3.7173 3.7173 4.7033 4.7033 4.7081 4.7081 5.5367 5.5367 7.2048 7.2048 7.2065 7.2065 12.6620 12.6620 12.7108 12.7108 12.7172 12.7172 12.7815 12.7815 k = 0.5000 0.5000 0.2632 ( 2504 PWs) bands (ev): -32.8839 -32.8839 -14.1483 -14.1483 -13.7797 -13.7797 -13.7613 -13.7613 -5.7423 -5.7423 -0.2651 -0.2651 -0.2624 -0.2624 0.6087 0.6087 3.7412 3.7412 4.6413 4.6413 4.6465 4.6465 5.6798 5.6798 7.2146 7.2146 7.2163 7.2163 12.6902 12.6902 12.7727 12.7727 12.7782 12.7782 12.7949 12.7949 k = 0.5000 0.5000 0.2763 ( 2512 PWs) bands (ev): -32.8838 -32.8838 -14.1487 -14.1487 -13.7793 -13.7793 -13.7626 -13.7626 -5.7326 -5.7326 -0.2535 -0.2535 -0.2511 -0.2511 0.5324 0.5324 3.7652 3.7652 4.5810 4.5810 4.5865 4.5865 5.8208 5.8208 7.2237 7.2237 7.2254 7.2254 12.7183 12.7183 12.8054 12.8054 12.8280 12.8280 12.8358 12.8358 k = 0.5000 0.5000 0.2895 ( 2504 PWs) bands (ev): -32.8837 -32.8837 -14.1490 -14.1490 -13.7789 -13.7789 -13.7638 -13.7638 -5.7230 -5.7230 -0.2419 -0.2419 -0.2397 -0.2397 0.4598 0.4598 3.7891 3.7891 4.5226 4.5226 4.5285 4.5285 5.9592 5.9592 7.2322 7.2322 7.2339 7.2339 12.7465 12.7465 12.8193 12.8193 12.8766 12.8766 12.8838 12.8838 k = 0.5000 0.5000 0.3026 ( 2512 PWs) bands (ev): -32.8836 -32.8836 -14.1493 -14.1493 -13.7785 -13.7785 -13.7650 -13.7650 -5.7135 -5.7135 -0.2304 -0.2304 -0.2284 -0.2284 0.3911 0.3911 3.8126 3.8126 4.4664 4.4664 4.4726 4.4726 6.0945 6.0945 7.2400 7.2400 7.2418 7.2418 12.7742 12.7742 12.8338 12.8338 12.9190 12.9190 12.9233 12.9234 k = 0.5000 0.5000 0.3158 ( 2500 PWs) bands (ev): -32.8835 -32.8835 -14.1496 -14.1496 -13.7781 -13.7781 -13.7662 -13.7662 -5.7042 -5.7042 -0.2191 -0.2191 -0.2173 -0.2173 0.3263 0.3263 3.8357 3.8357 4.4126 4.4126 4.4192 4.4192 6.2261 6.2261 7.2473 7.2473 7.2490 7.2490 12.8015 12.8015 12.8489 12.8489 12.9423 12.9424 12.9559 12.9559 k = 0.5000 0.5000 0.3289 ( 2512 PWs) bands (ev): -32.8834 -32.8834 -14.1500 -14.1500 -13.7778 -13.7778 -13.7674 -13.7674 -5.6951 -5.6951 -0.2080 -0.2080 -0.2065 -0.2065 0.2655 0.2655 3.8581 3.8581 4.3615 4.3615 4.3684 4.3684 6.3536 6.3536 7.2540 7.2540 7.2557 7.2557 12.8276 12.8276 12.8650 12.8650 12.9553 12.9553 12.9877 12.9877 k = 0.5000 0.5000 0.3421 ( 2512 PWs) bands (ev): -32.8834 -32.8834 -14.1503 -14.1503 -13.7774 -13.7774 -13.7685 -13.7685 -5.6864 -5.6864 -0.1973 -0.1973 -0.1960 -0.1960 0.2088 0.2088 3.8798 3.8798 4.3132 4.3132 4.3205 4.3205 6.4761 6.4761 7.2601 7.2601 7.2618 7.2618 12.8522 12.8522 12.8820 12.8820 12.9675 12.9675 13.0152 13.0152 k = 0.5000 0.5000 0.3553 ( 2512 PWs) bands (ev): -32.8833 -32.8833 -14.1506 -14.1506 -13.7771 -13.7771 -13.7695 -13.7695 -5.6781 -5.6781 -0.1870 -0.1870 -0.1860 -0.1860 0.1563 0.1563 3.9004 3.9004 4.2680 4.2680 4.2756 4.2756 6.5932 6.5932 7.2656 7.2656 7.2674 7.2674 12.8742 12.8742 12.9002 12.9002 12.9791 12.9791 13.0386 13.0386 k = 0.5000 0.5000 0.3684 ( 2512 PWs) bands (ev): -32.8832 -32.8832 -14.1508 -14.1508 -13.7768 -13.7768 -13.7704 -13.7704 -5.6702 -5.6702 -0.1773 -0.1773 -0.1765 -0.1765 0.1080 0.1080 3.9199 3.9199 4.2261 4.2261 4.2340 4.2340 6.7039 6.7039 7.2706 7.2706 7.2724 7.2724 12.8898 12.8898 12.9196 12.9196 12.9901 12.9901 13.0156 13.0157 k = 0.5000 0.5000 0.3816 ( 2512 PWs) bands (ev): -32.8832 -32.8832 -14.1511 -14.1511 -13.7765 -13.7765 -13.7713 -13.7713 -5.6629 -5.6629 -0.1682 -0.1682 -0.1676 -0.1676 0.0641 0.0641 3.9381 3.9381 4.1877 4.1877 4.1958 4.1958 6.8076 6.8076 7.2751 7.2751 7.2769 7.2769 12.8868 12.8868 12.9403 12.9403 12.9785 12.9785 13.0004 13.0005 k = 0.5000 0.5000 0.3947 ( 2496 PWs) bands (ev): -32.8831 -32.8831 -14.1513 -14.1513 -13.7762 -13.7762 -13.7720 -13.7720 -5.6561 -5.6561 -0.1598 -0.1598 -0.1593 -0.1593 0.0247 0.0247 3.9548 3.9548 4.1528 4.1528 4.1611 4.1611 6.9035 6.9035 7.2791 7.2791 7.2809 7.2809 12.8545 12.8545 12.9625 12.9625 12.9749 12.9749 13.0102 13.0102 k = 0.5000 0.5000 0.4079 ( 2496 PWs) bands (ev): -32.8830 -32.8830 -14.1515 -14.1515 -13.7760 -13.7760 -13.7727 -13.7727 -5.6500 -5.6500 -0.1521 -0.1521 -0.1519 -0.1519 -0.0104 -0.0104 3.9699 3.9699 4.1218 4.1218 4.1302 4.1302 6.9906 6.9906 7.2826 7.2826 7.2843 7.2843 12.8119 12.8119 12.9859 12.9859 12.9861 12.9861 13.0194 13.0194 k = 0.5000 0.5000 0.4211 ( 2504 PWs) bands (ev): -32.8830 -32.8830 -14.1517 -14.1517 -13.7758 -13.7758 -13.7734 -13.7734 -5.6446 -5.6446 -0.1454 -0.1454 -0.1453 -0.1453 -0.0409 -0.0409 3.9832 3.9832 4.0946 4.0946 4.1032 4.1032 7.0682 7.0682 7.2856 7.2856 7.2873 7.2873 12.7710 12.7710 12.9998 12.9998 13.0093 13.0093 13.0293 13.0293 k = 0.5000 0.5000 0.4342 ( 2504 PWs) bands (ev): -32.8829 -32.8829 -14.1519 -14.1519 -13.7756 -13.7756 -13.7739 -13.7739 -5.6400 -5.6400 -0.1395 -0.1395 -0.1395 -0.1395 -0.0668 -0.0668 3.9945 3.9945 4.0715 4.0715 4.0800 4.0800 7.1356 7.1356 7.2882 7.2882 7.2899 7.2899 12.7350 12.7350 13.0130 13.0130 13.0263 13.0263 13.0460 13.0460 k = 0.5000 0.5000 0.4474 ( 2504 PWs) bands (ev): -32.8829 -32.8829 -14.1520 -14.1520 -13.7755 -13.7755 -13.7744 -13.7744 -5.6361 -5.6361 -0.1348 -0.1348 -0.1346 -0.1346 -0.0880 -0.0880 4.0038 4.0038 4.0527 4.0527 4.0610 4.0610 7.1918 7.1918 7.2902 7.2902 7.2919 7.2919 12.7050 12.7050 13.0244 13.0244 13.0345 13.0345 13.0714 13.0714 k = 0.5000 0.5000 0.4605 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7754 -13.7754 -13.7748 -13.7748 -5.6331 -5.6331 -0.1310 -0.1310 -0.1308 -0.1308 -0.1046 -0.1046 4.0106 4.0106 4.0384 4.0384 4.0461 4.0461 7.2364 7.2364 7.2918 7.2918 7.2935 7.2935 12.6814 12.6814 13.0334 13.0334 13.0395 13.0395 13.0985 13.0985 k = 0.5000 0.5000 0.4737 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1522 -14.1522 -13.7753 -13.7753 -13.7750 -13.7750 -5.6309 -5.6309 -0.1283 -0.1283 -0.1280 -0.1280 -0.1164 -0.1164 4.0140 4.0140 4.0297 4.0297 4.0354 4.0354 7.2686 7.2686 7.2930 7.2930 7.2947 7.2947 12.6644 12.6644 13.0401 13.0401 13.0429 13.0429 13.1231 13.1231 k = 0.5000 0.5000 0.4868 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7753 -13.7753 -13.7752 -13.7752 -5.6295 -5.6295 -0.1267 -0.1267 -0.1263 -0.1263 -0.1236 -0.1236 4.0135 4.0135 4.0270 4.0270 4.0290 4.0290 7.2880 7.2880 7.2936 7.2936 7.2955 7.2955 12.6542 12.6542 13.0442 13.0442 13.0449 13.0449 13.1403 13.1403 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -32.8829 -32.8829 -14.1523 -14.1523 -13.7752 -13.7752 -13.7752 -13.7752 -5.6291 -5.6291 -0.1263 -0.1263 -0.1258 -0.1258 -0.1258 -0.1258 4.0126 4.0126 4.0268 4.0268 4.0268 4.0268 7.2939 7.2939 7.2939 7.2939 7.2964 7.2964 12.6508 12.6508 13.0456 13.0456 13.0456 13.0456 13.1458 13.1458 Writing output data file CaB6.save init_run : 0.13s CPU 0.27s WALL ( 1 calls) electrons : 78.00s CPU 79.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 78.00s CPU 79.73s 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 : 0.01s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 294 calls) cegterg : 71.62s CPU 72.92s WALL ( 537 calls) Called by sum_band: Called by *egterg: h_psi : 32.97s CPU 33.83s WALL ( 8699 calls) s_psi : 1.91s CPU 2.02s WALL ( 8699 calls) g_psi : 0.09s CPU 0.11s WALL ( 7868 calls) cdiaghg : 34.75s CPU 35.20s WALL ( 8162 calls) cegterg:over : 2.34s CPU 2.45s WALL ( 7868 calls) cegterg:upda : 1.72s CPU 1.78s WALL ( 7868 calls) cegterg:last : 1.04s CPU 1.12s WALL ( 1391 calls) cdiaghg:chol : 1.81s CPU 1.81s WALL ( 8162 calls) cdiaghg:inve : 0.90s CPU 0.94s WALL ( 8162 calls) cdiaghg:para : 2.04s CPU 2.05s WALL ( 16324 calls) Called by h_psi: h_psi:vloc : 28.17s CPU 28.65s WALL ( 8699 calls) h_psi:vnl : 4.72s CPU 5.11s WALL ( 8699 calls) add_vuspsi : 2.33s CPU 2.42s WALL ( 8699 calls) General routines calbec : 2.36s CPU 2.67s WALL ( 8699 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 26.10s CPU 26.60s WALL ( 604312 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.16s WALL ( 588 calls) Parallel routines fft_scatter : 13.27s CPU 13.41s WALL ( 604335 calls) PWSCF : 1m26.48s CPU 1m34.98s WALL This run was terminated on: 13:49:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=