Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:56 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: ./CaTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 24 16 5 554 300 53 Max 25 17 6 559 317 56 Sum 885 593 185 20005 11067 1935 bravais-lattice index = 14 lattice parameter (alat) = 6.4005 a.u. unit-cell volume = 262.2057 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.400502 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ca 10.00 40.07800 Ca( 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= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 -0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 -0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 -0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 -0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 -0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 -0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 -0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 -0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 -0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 -0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 -0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 -0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 -0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 -0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 -0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 -0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 -0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 -0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 -0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 -0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 -0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 -0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 -0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 -0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 -0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 -0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 -0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 -0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 -0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 -0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 -0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 -0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 -0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 -0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 -0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 -0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 -0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 -0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 -0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 -0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 -0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 -0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 -0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 -0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 -0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 -0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 -0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 -0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 -0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 -0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 -0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 -0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 -0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 -0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 -0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 -0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 -0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 -0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 -0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 -0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 -0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 -0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 -0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 -0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 -0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 -0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 -0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 -0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 -0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 -0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 -0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 -0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 -0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 -0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 -0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 -0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 -0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 -0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 -0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484848 -0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 -0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 -0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 -0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 -0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 -0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 -0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 -0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 -0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 -0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 -0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 -0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 -0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 -0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 -0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 -0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 -0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 -0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 -0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 -0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 -0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864197 0.0864197), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481481 0.1481481), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209876 0.3209876), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484848), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446808), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484849 0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864198 0.0864198), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209877 0.3209877), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484849), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446809), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 20005 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11067 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 24) NL pseudopotentials 0.04 Mb ( 41, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 557) G-vector shells 0.00 Mb ( 168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 82, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) The potential is recalculated from file : ./CaTe.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.9 secs Computing kpt #: 7 total cpu time spent up to now is 4.0 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.6 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.7 secs Computing kpt #: 18 total cpu time spent up to now is 5.9 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.4 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 6.8 secs Computing kpt #: 25 total cpu time spent up to now is 7.0 secs Computing kpt #: 26 total cpu time spent up to now is 7.2 secs Computing kpt #: 27 total cpu time spent up to now is 7.3 secs Computing kpt #: 28 total cpu time spent up to now is 7.5 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 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 8.3 secs Computing kpt #: 34 total cpu time spent up to now is 8.6 secs Computing kpt #: 35 total cpu time spent up to now is 8.8 secs Computing kpt #: 36 total cpu time spent up to now is 8.9 secs Computing kpt #: 37 total cpu time spent up to now is 9.1 secs Computing kpt #: 38 total cpu time spent up to now is 9.2 secs Computing kpt #: 39 total cpu time spent up to now is 9.4 secs Computing kpt #: 40 total cpu time spent up to now is 9.5 secs Computing kpt #: 41 total cpu time spent up to now is 9.7 secs Computing kpt #: 42 total cpu time spent up to now is 9.8 secs Computing kpt #: 43 total cpu time spent up to now is 10.0 secs Computing kpt #: 44 total cpu time spent up to now is 10.1 secs Computing kpt #: 45 total cpu time spent up to now is 10.2 secs Computing kpt #: 46 total cpu time spent up to now is 10.4 secs Computing kpt #: 47 total cpu time spent up to now is 10.5 secs Computing kpt #: 48 total cpu time spent up to now is 10.7 secs Computing kpt #: 49 total cpu time spent up to now is 10.8 secs Computing kpt #: 50 total cpu time spent up to now is 11.0 secs Computing kpt #: 51 total cpu time spent up to now is 11.1 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.4 secs Computing kpt #: 54 total cpu time spent up to now is 11.5 secs Computing kpt #: 55 total cpu time spent up to now is 11.7 secs Computing kpt #: 56 total cpu time spent up to now is 11.9 secs Computing kpt #: 57 total cpu time spent up to now is 12.1 secs Computing kpt #: 58 total cpu time spent up to now is 12.3 secs Computing kpt #: 59 total cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.7 secs Computing kpt #: 61 total cpu time spent up to now is 12.8 secs Computing kpt #: 62 total cpu time spent up to now is 13.0 secs Computing kpt #: 63 total cpu time spent up to now is 13.2 secs Computing kpt #: 64 total cpu time spent up to now is 13.3 secs Computing kpt #: 65 total cpu time spent up to now is 13.5 secs Computing kpt #: 66 total cpu time spent up to now is 13.6 secs Computing kpt #: 67 total cpu time spent up to now is 13.8 secs Computing kpt #: 68 total cpu time spent up to now is 14.0 secs Computing kpt #: 69 total cpu time spent up to now is 14.2 secs Computing kpt #: 70 total cpu time spent up to now is 14.3 secs Computing kpt #: 71 total cpu time spent up to now is 14.6 secs Computing kpt #: 72 total cpu time spent up to now is 14.8 secs Computing kpt #: 73 total cpu time spent up to now is 15.0 secs Computing kpt #: 74 total cpu time spent up to now is 15.1 secs Computing kpt #: 75 total cpu time spent up to now is 15.3 secs Computing kpt #: 76 total cpu time spent up to now is 15.4 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 15.8 secs Computing kpt #: 80 total cpu time spent up to now is 15.9 secs Computing kpt #: 81 total cpu time spent up to now is 16.1 secs Computing kpt #: 82 total cpu time spent up to now is 16.2 secs Computing kpt #: 83 total cpu time spent up to now is 16.3 secs Computing kpt #: 84 total cpu time spent up to now is 16.4 secs Computing kpt #: 85 total cpu time spent up to now is 16.5 secs Computing kpt #: 86 total cpu time spent up to now is 16.7 secs Computing kpt #: 87 total cpu time spent up to now is 16.8 secs Computing kpt #: 88 total cpu time spent up to now is 16.9 secs Computing kpt #: 89 total cpu time spent up to now is 17.1 secs Computing kpt #: 90 total cpu time spent up to now is 17.2 secs Computing kpt #: 91 total cpu time spent up to now is 17.3 secs Computing kpt #: 92 total cpu time spent up to now is 17.5 secs Computing kpt #: 93 total cpu time spent up to now is 17.6 secs Computing kpt #: 94 total cpu time spent up to now is 17.7 secs Computing kpt #: 95 total cpu time spent up to now is 17.9 secs Computing kpt #: 96 total cpu time spent up to now is 18.0 secs Computing kpt #: 97 total cpu time spent up to now is 18.1 secs Computing kpt #: 98 total cpu time spent up to now is 18.3 secs Computing kpt #: 99 total cpu time spent up to now is 18.4 secs Computing kpt #: 100 total cpu time spent up to now is 18.5 secs Computing kpt #: 101 total cpu time spent up to now is 18.7 secs Computing kpt #: 102 total cpu time spent up to now is 18.8 secs Computing kpt #: 103 total cpu time spent up to now is 18.9 secs Computing kpt #: 104 total cpu time spent up to now is 19.1 secs Computing kpt #: 105 total cpu time spent up to now is 19.2 secs Computing kpt #: 106 total cpu time spent up to now is 19.3 secs Computing kpt #: 107 total cpu time spent up to now is 19.4 secs Computing kpt #: 108 total cpu time spent up to now is 19.6 secs Computing kpt #: 109 total cpu time spent up to now is 19.7 secs Computing kpt #: 110 total cpu time spent up to now is 19.8 secs Computing kpt #: 111 total cpu time spent up to now is 20.0 secs Computing kpt #: 112 total cpu time spent up to now is 20.1 secs Computing kpt #: 113 total cpu time spent up to now is 20.2 secs Computing kpt #: 114 total cpu time spent up to now is 20.3 secs Computing kpt #: 115 total cpu time spent up to now is 20.5 secs Computing kpt #: 116 total cpu time spent up to now is 20.6 secs Computing kpt #: 117 total cpu time spent up to now is 20.7 secs Computing kpt #: 118 total cpu time spent up to now is 20.9 secs Computing kpt #: 119 total cpu time spent up to now is 21.0 secs Computing kpt #: 120 total cpu time spent up to now is 21.2 secs Computing kpt #: 121 total cpu time spent up to now is 21.3 secs Computing kpt #: 122 total cpu time spent up to now is 21.4 secs Computing kpt #: 123 total cpu time spent up to now is 21.6 secs Computing kpt #: 124 total cpu time spent up to now is 21.7 secs Computing kpt #: 125 total cpu time spent up to now is 21.8 secs Computing kpt #: 126 total cpu time spent up to now is 22.0 secs Computing kpt #: 127 total cpu time spent up to now is 22.1 secs Computing kpt #: 128 total cpu time spent up to now is 22.2 secs Computing kpt #: 129 total cpu time spent up to now is 22.4 secs Computing kpt #: 130 total cpu time spent up to now is 22.5 secs Computing kpt #: 131 total cpu time spent up to now is 22.6 secs Computing kpt #: 132 total cpu time spent up to now is 22.8 secs Computing kpt #: 133 total cpu time spent up to now is 22.9 secs Computing kpt #: 134 total cpu time spent up to now is 23.0 secs Computing kpt #: 135 total cpu time spent up to now is 23.2 secs Computing kpt #: 136 total cpu time spent up to now is 23.3 secs Computing kpt #: 137 total cpu time spent up to now is 23.4 secs Computing kpt #: 138 total cpu time spent up to now is 23.6 secs Computing kpt #: 139 total cpu time spent up to now is 23.7 secs Computing kpt #: 140 total cpu time spent up to now is 23.9 secs Computing kpt #: 141 total cpu time spent up to now is 24.0 secs Computing kpt #: 142 total cpu time spent up to now is 24.1 secs Computing kpt #: 143 total cpu time spent up to now is 24.3 secs Computing kpt #: 144 total cpu time spent up to now is 24.4 secs Computing kpt #: 145 total cpu time spent up to now is 24.6 secs Computing kpt #: 146 total cpu time spent up to now is 24.7 secs Computing kpt #: 147 total cpu time spent up to now is 24.9 secs Computing kpt #: 148 total cpu time spent up to now is 25.0 secs Computing kpt #: 149 total cpu time spent up to now is 25.2 secs Computing kpt #: 150 total cpu time spent up to now is 25.4 secs Computing kpt #: 151 total cpu time spent up to now is 25.6 secs Computing kpt #: 152 total cpu time spent up to now is 25.8 secs Computing kpt #: 153 total cpu time spent up to now is 25.9 secs Computing kpt #: 154 total cpu time spent up to now is 26.1 secs Computing kpt #: 155 total cpu time spent up to now is 26.3 secs Computing kpt #: 156 total cpu time spent up to now is 26.5 secs Computing kpt #: 157 total cpu time spent up to now is 26.7 secs Computing kpt #: 158 total cpu time spent up to now is 26.9 secs Computing kpt #: 159 total cpu time spent up to now is 27.1 secs Computing kpt #: 160 total cpu time spent up to now is 27.2 secs Computing kpt #: 161 total cpu time spent up to now is 27.4 secs Computing kpt #: 162 total cpu time spent up to now is 27.6 secs Computing kpt #: 163 total cpu time spent up to now is 27.8 secs Computing kpt #: 164 total cpu time spent up to now is 28.0 secs Computing kpt #: 165 total cpu time spent up to now is 28.2 secs Computing kpt #: 166 total cpu time spent up to now is 28.4 secs Computing kpt #: 167 total cpu time spent up to now is 28.6 secs Computing kpt #: 168 total cpu time spent up to now is 28.8 secs Computing kpt #: 169 total cpu time spent up to now is 29.0 secs Computing kpt #: 170 total cpu time spent up to now is 29.2 secs Computing kpt #: 171 total cpu time spent up to now is 29.4 secs Computing kpt #: 172 total cpu time spent up to now is 29.6 secs Computing kpt #: 173 total cpu time spent up to now is 29.8 secs Computing kpt #: 174 total cpu time spent up to now is 30.0 secs Computing kpt #: 175 total cpu time spent up to now is 30.1 secs Computing kpt #: 176 total cpu time spent up to now is 30.3 secs Computing kpt #: 177 total cpu time spent up to now is 30.5 secs Computing kpt #: 178 total cpu time spent up to now is 30.7 secs Computing kpt #: 179 total cpu time spent up to now is 30.9 secs Computing kpt #: 180 total cpu time spent up to now is 31.1 secs Computing kpt #: 181 total cpu time spent up to now is 31.2 secs Computing kpt #: 182 total cpu time spent up to now is 31.4 secs Computing kpt #: 183 total cpu time spent up to now is 31.6 secs Computing kpt #: 184 total cpu time spent up to now is 31.8 secs Computing kpt #: 185 total cpu time spent up to now is 32.0 secs Computing kpt #: 186 total cpu time spent up to now is 32.2 secs Computing kpt #: 187 total cpu time spent up to now is 32.4 secs Computing kpt #: 188 total cpu time spent up to now is 32.5 secs Computing kpt #: 189 total cpu time spent up to now is 32.7 secs Computing kpt #: 190 total cpu time spent up to now is 32.9 secs Computing kpt #: 191 total cpu time spent up to now is 33.1 secs Computing kpt #: 192 total cpu time spent up to now is 33.2 secs Computing kpt #: 193 total cpu time spent up to now is 33.4 secs Computing kpt #: 194 total cpu time spent up to now is 33.6 secs Computing kpt #: 195 total cpu time spent up to now is 33.8 secs Computing kpt #: 196 total cpu time spent up to now is 34.0 secs Computing kpt #: 197 total cpu time spent up to now is 34.2 secs Computing kpt #: 198 total cpu time spent up to now is 34.4 secs Computing kpt #: 199 total cpu time spent up to now is 34.5 secs Computing kpt #: 200 total cpu time spent up to now is 34.7 secs Computing kpt #: 201 total cpu time spent up to now is 34.9 secs Computing kpt #: 202 total cpu time spent up to now is 35.1 secs Computing kpt #: 203 total cpu time spent up to now is 35.2 secs Computing kpt #: 204 total cpu time spent up to now is 35.5 secs Computing kpt #: 205 total cpu time spent up to now is 35.6 secs Computing kpt #: 206 total cpu time spent up to now is 35.8 secs Computing kpt #: 207 total cpu time spent up to now is 36.0 secs Computing kpt #: 208 total cpu time spent up to now is 36.3 secs Computing kpt #: 209 total cpu time spent up to now is 36.4 secs Computing kpt #: 210 total cpu time spent up to now is 36.7 secs Computing kpt #: 211 total cpu time spent up to now is 36.9 secs Computing kpt #: 212 total cpu time spent up to now is 37.1 secs Computing kpt #: 213 total cpu time spent up to now is 37.3 secs Computing kpt #: 214 total cpu time spent up to now is 37.5 secs Computing kpt #: 215 total cpu time spent up to now is 37.7 secs Computing kpt #: 216 total cpu time spent up to now is 37.9 secs Computing kpt #: 217 total cpu time spent up to now is 38.2 secs Computing kpt #: 218 total cpu time spent up to now is 38.4 secs Computing kpt #: 219 total cpu time spent up to now is 38.6 secs Computing kpt #: 220 total cpu time spent up to now is 38.9 secs Computing kpt #: 221 total cpu time spent up to now is 39.1 secs Computing kpt #: 222 total cpu time spent up to now is 39.3 secs Computing kpt #: 223 total cpu time spent up to now is 39.6 secs Computing kpt #: 224 total cpu time spent up to now is 39.8 secs Computing kpt #: 225 total cpu time spent up to now is 40.0 secs Computing kpt #: 226 total cpu time spent up to now is 40.2 secs Computing kpt #: 227 total cpu time spent up to now is 40.4 secs Computing kpt #: 228 total cpu time spent up to now is 40.6 secs Computing kpt #: 229 total cpu time spent up to now is 40.9 secs Computing kpt #: 230 total cpu time spent up to now is 41.1 secs Computing kpt #: 231 total cpu time spent up to now is 41.4 secs Computing kpt #: 232 total cpu time spent up to now is 41.6 secs Computing kpt #: 233 total cpu time spent up to now is 41.8 secs Computing kpt #: 234 total cpu time spent up to now is 42.1 secs Computing kpt #: 235 total cpu time spent up to now is 42.3 secs Computing kpt #: 236 total cpu time spent up to now is 42.5 secs Computing kpt #: 237 total cpu time spent up to now is 42.7 secs Computing kpt #: 238 total cpu time spent up to now is 42.8 secs Computing kpt #: 239 total cpu time spent up to now is 43.0 secs Computing kpt #: 240 total cpu time spent up to now is 43.1 secs Computing kpt #: 241 total cpu time spent up to now is 43.3 secs Computing kpt #: 242 total cpu time spent up to now is 43.4 secs Computing kpt #: 243 total cpu time spent up to now is 43.6 secs Computing kpt #: 244 total cpu time spent up to now is 43.7 secs Computing kpt #: 245 total cpu time spent up to now is 43.8 secs Computing kpt #: 246 total cpu time spent up to now is 43.9 secs Computing kpt #: 247 total cpu time spent up to now is 44.1 secs Computing kpt #: 248 total cpu time spent up to now is 44.3 secs Computing kpt #: 249 total cpu time spent up to now is 44.5 secs Computing kpt #: 250 total cpu time spent up to now is 44.7 secs Computing kpt #: 251 total cpu time spent up to now is 44.9 secs Computing kpt #: 252 total cpu time spent up to now is 45.1 secs Computing kpt #: 253 total cpu time spent up to now is 45.3 secs Computing kpt #: 254 total cpu time spent up to now is 45.4 secs Computing kpt #: 255 total cpu time spent up to now is 45.6 secs Computing kpt #: 256 total cpu time spent up to now is 45.8 secs Computing kpt #: 257 total cpu time spent up to now is 46.0 secs Computing kpt #: 258 total cpu time spent up to now is 46.2 secs Computing kpt #: 259 total cpu time spent up to now is 46.3 secs Computing kpt #: 260 total cpu time spent up to now is 46.5 secs Computing kpt #: 261 total cpu time spent up to now is 46.7 secs Computing kpt #: 262 total cpu time spent up to now is 46.9 secs Computing kpt #: 263 total cpu time spent up to now is 47.1 secs Computing kpt #: 264 total cpu time spent up to now is 47.3 secs Computing kpt #: 265 total cpu time spent up to now is 47.5 secs Computing kpt #: 266 total cpu time spent up to now is 47.6 secs Computing kpt #: 267 total cpu time spent up to now is 47.8 secs Computing kpt #: 268 total cpu time spent up to now is 48.0 secs Computing kpt #: 269 total cpu time spent up to now is 48.2 secs Computing kpt #: 270 total cpu time spent up to now is 48.4 secs Computing kpt #: 271 total cpu time spent up to now is 48.5 secs Computing kpt #: 272 total cpu time spent up to now is 48.7 secs Computing kpt #: 273 total cpu time spent up to now is 48.9 secs Computing kpt #: 274 total cpu time spent up to now is 49.0 secs Computing kpt #: 275 total cpu time spent up to now is 49.2 secs Computing kpt #: 276 total cpu time spent up to now is 49.4 secs Computing kpt #: 277 total cpu time spent up to now is 49.6 secs Computing kpt #: 278 total cpu time spent up to now is 49.7 secs Computing kpt #: 279 total cpu time spent up to now is 49.9 secs Computing kpt #: 280 total cpu time spent up to now is 50.1 secs Computing kpt #: 281 total cpu time spent up to now is 50.3 secs Computing kpt #: 282 total cpu time spent up to now is 50.4 secs Computing kpt #: 283 total cpu time spent up to now is 50.6 secs Computing kpt #: 284 total cpu time spent up to now is 50.8 secs Computing kpt #: 285 total cpu time spent up to now is 50.9 secs Computing kpt #: 286 total cpu time spent up to now is 51.1 secs Computing kpt #: 287 total cpu time spent up to now is 51.2 secs Computing kpt #: 288 total cpu time spent up to now is 51.3 secs Computing kpt #: 289 total cpu time spent up to now is 51.5 secs Computing kpt #: 290 total cpu time spent up to now is 51.6 secs Computing kpt #: 291 total cpu time spent up to now is 51.7 secs Computing kpt #: 292 total cpu time spent up to now is 51.9 secs Computing kpt #: 293 total cpu time spent up to now is 52.0 secs Computing kpt #: 294 total cpu time spent up to now is 52.1 secs Computing kpt #: 295 total cpu time spent up to now is 52.3 secs Computing kpt #: 296 total cpu time spent up to now is 52.4 secs Computing kpt #: 297 total cpu time spent up to now is 52.6 secs Computing kpt #: 298 total cpu time spent up to now is 52.8 secs Computing kpt #: 299 total cpu time spent up to now is 53.0 secs Computing kpt #: 300 total cpu time spent up to now is 53.2 secs Computing kpt #: 301 total cpu time spent up to now is 53.4 secs Computing kpt #: 302 total cpu time spent up to now is 53.7 secs Computing kpt #: 303 total cpu time spent up to now is 54.0 secs Computing kpt #: 304 total cpu time spent up to now is 54.2 secs Computing kpt #: 305 total cpu time spent up to now is 54.4 secs Computing kpt #: 306 total cpu time spent up to now is 54.6 secs Computing kpt #: 307 total cpu time spent up to now is 54.8 secs Computing kpt #: 308 total cpu time spent up to now is 54.9 secs Computing kpt #: 309 total cpu time spent up to now is 55.0 secs Computing kpt #: 310 total cpu time spent up to now is 55.2 secs Computing kpt #: 311 total cpu time spent up to now is 55.3 secs Computing kpt #: 312 total cpu time spent up to now is 55.5 secs Computing kpt #: 313 total cpu time spent up to now is 55.6 secs Computing kpt #: 314 total cpu time spent up to now is 55.7 secs Computing kpt #: 315 total cpu time spent up to now is 55.8 secs Computing kpt #: 316 total cpu time spent up to now is 55.9 secs Computing kpt #: 317 total cpu time spent up to now is 56.0 secs Computing kpt #: 318 total cpu time spent up to now is 56.1 secs Computing kpt #: 319 total cpu time spent up to now is 56.3 secs Computing kpt #: 320 total cpu time spent up to now is 56.4 secs Computing kpt #: 321 total cpu time spent up to now is 56.5 secs Computing kpt #: 322 total cpu time spent up to now is 56.6 secs Computing kpt #: 323 total cpu time spent up to now is 56.7 secs Computing kpt #: 324 total cpu time spent up to now is 56.9 secs Computing kpt #: 325 total cpu time spent up to now is 57.0 secs Computing kpt #: 326 total cpu time spent up to now is 57.1 secs Computing kpt #: 327 total cpu time spent up to now is 57.3 secs Computing kpt #: 328 total cpu time spent up to now is 57.5 secs Computing kpt #: 329 total cpu time spent up to now is 57.7 secs Computing kpt #: 330 total cpu time spent up to now is 57.9 secs Computing kpt #: 331 total cpu time spent up to now is 58.2 secs Computing kpt #: 332 total cpu time spent up to now is 58.4 secs Computing kpt #: 333 total cpu time spent up to now is 58.6 secs Computing kpt #: 334 total cpu time spent up to now is 58.8 secs Computing kpt #: 335 total cpu time spent up to now is 59.0 secs Computing kpt #: 336 total cpu time spent up to now is 59.2 secs Computing kpt #: 337 total cpu time spent up to now is 59.4 secs Computing kpt #: 338 total cpu time spent up to now is 59.6 secs Computing kpt #: 339 total cpu time spent up to now is 59.8 secs Computing kpt #: 340 total cpu time spent up to now is 60.0 secs Computing kpt #: 341 total cpu time spent up to now is 60.2 secs Computing kpt #: 342 total cpu time spent up to now is 60.4 secs Computing kpt #: 343 total cpu time spent up to now is 60.6 secs Computing kpt #: 344 total cpu time spent up to now is 60.8 secs Computing kpt #: 345 total cpu time spent up to now is 61.0 secs Computing kpt #: 346 total cpu time spent up to now is 61.2 secs Computing kpt #: 347 total cpu time spent up to now is 61.4 secs Computing kpt #: 348 total cpu time spent up to now is 61.6 secs Computing kpt #: 349 total cpu time spent up to now is 61.8 secs Computing kpt #: 350 total cpu time spent up to now is 62.0 secs Computing kpt #: 351 total cpu time spent up to now is 62.2 secs Computing kpt #: 352 total cpu time spent up to now is 62.4 secs Computing kpt #: 353 total cpu time spent up to now is 62.6 secs Computing kpt #: 354 total cpu time spent up to now is 62.8 secs Computing kpt #: 355 total cpu time spent up to now is 63.0 secs Computing kpt #: 356 total cpu time spent up to now is 63.2 secs Computing kpt #: 357 total cpu time spent up to now is 63.4 secs Computing kpt #: 358 total cpu time spent up to now is 63.6 secs Computing kpt #: 359 total cpu time spent up to now is 63.8 secs Computing kpt #: 360 total cpu time spent up to now is 63.9 secs ethr = 6.25E-08, avg # of iterations = 31.5 total cpu time spent up to now is 63.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -27.5008 -27.5008 -8.7597 -8.7597 -8.3859 -8.3859 -8.3859 -8.3859 -0.6055 -0.6055 12.1133 12.1133 12.9029 12.9029 12.9029 12.9029 13.0977 13.0977 13.0977 13.0977 17.7677 17.7677 17.7677 17.7677 k = 0.0000 0.0106-0.0000 ( 1357 PWs) bands (ev): -27.5007 -27.5007 -8.7598 -8.7598 -8.3863 -8.3863 -8.3859 -8.3859 -0.6039 -0.6039 12.1016 12.1016 12.8541 12.8541 12.9039 12.9039 13.0967 13.0967 13.1531 13.1531 17.7684 17.7684 17.7689 17.7689 k = 0.0000 0.0213-0.0000 ( 1357 PWs) bands (ev): -27.5006 -27.5006 -8.7603 -8.7603 -8.3875 -8.3875 -8.3857 -8.3857 -0.5990 -0.5990 12.0660 12.0660 12.7705 12.7705 12.9070 12.9070 13.0936 13.0936 13.2576 13.2576 17.7703 17.7703 17.7727 17.7727 k = 0.0000 0.0319-0.0000 ( 1357 PWs) bands (ev): -27.5004 -27.5004 -8.7611 -8.7611 -8.3895 -8.3895 -8.3854 -8.3854 -0.5910 -0.5910 12.0048 12.0048 12.6918 12.6918 12.9122 12.9122 13.0885 13.0885 13.3730 13.3730 17.7730 17.7730 17.7790 17.7790 k = 0.0000 0.0426-0.0000 ( 1361 PWs) bands (ev): -27.5001 -27.5001 -8.7622 -8.7622 -8.3922 -8.3922 -8.3850 -8.3850 -0.5798 -0.5798 11.9182 11.9182 12.6264 12.6264 12.9194 12.9194 13.0815 13.0815 13.4914 13.4914 17.7762 17.7762 17.7878 17.7878 k = 0.0000 0.0532-0.0000 ( 1361 PWs) bands (ev): -27.4997 -27.4997 -8.7637 -8.7637 -8.3957 -8.3957 -8.3844 -8.3844 -0.5654 -0.5654 11.8087 11.8087 12.5749 12.5749 12.9287 12.9287 13.0725 13.0725 13.6102 13.6102 17.7797 17.7797 17.7992 17.7992 k = 0.0000 0.0638-0.0000 ( 1361 PWs) bands (ev): -27.4992 -27.4992 -8.7655 -8.7655 -8.3998 -8.3998 -8.3837 -8.3837 -0.5479 -0.5479 11.6806 11.6806 12.5345 12.5345 12.9400 12.9400 13.0616 13.0616 13.7284 13.7284 17.7834 17.7834 17.8131 17.8131 k = 0.0000 0.0745-0.0000 ( 1361 PWs) bands (ev): -27.4987 -27.4987 -8.7678 -8.7678 -8.4045 -8.4045 -8.3830 -8.3830 -0.5274 -0.5274 11.5385 11.5385 12.5019 12.5019 12.9533 12.9533 13.0488 13.0488 13.8457 13.8457 17.7875 17.7875 17.8295 17.8295 k = 0.0000 0.0851-0.0000 ( 1361 PWs) bands (ev): -27.4981 -27.4981 -8.7704 -8.7704 -8.4098 -8.4098 -8.3821 -8.3821 -0.5037 -0.5037 11.3860 11.3860 12.4742 12.4742 12.9686 12.9686 13.0344 13.0344 13.9621 13.9621 17.7920 17.7920 17.8486 17.8486 k = 0.0000 0.0957-0.0000 ( 1362 PWs) bands (ev): -27.4974 -27.4974 -8.7735 -8.7735 -8.4155 -8.4155 -8.3810 -8.3810 -0.4771 -0.4771 11.2258 11.2258 12.4496 12.4496 12.9860 12.9860 13.0182 13.0182 14.0775 14.0775 17.7969 17.7969 17.8702 17.8702 k = 0.0000 0.1064-0.0000 ( 1362 PWs) bands (ev): -27.4966 -27.4966 -8.7770 -8.7770 -8.4216 -8.4216 -8.3799 -8.3799 -0.4475 -0.4475 11.0600 11.0600 12.4267 12.4267 13.0004 13.0004 13.0053 13.0053 14.1924 14.1924 17.8022 17.8022 17.8945 17.8945 k = 0.0000 0.1170-0.0000 ( 1370 PWs) bands (ev): -27.4958 -27.4958 -8.7812 -8.7812 -8.4281 -8.4281 -8.3788 -8.3788 -0.4151 -0.4151 10.8899 10.8899 12.4047 12.4047 12.9813 12.9813 13.0265 13.0265 14.3068 14.3068 17.8079 17.8079 17.9213 17.9213 k = 0.0000 0.1277-0.0000 ( 1370 PWs) bands (ev): -27.4949 -27.4949 -8.7858 -8.7858 -8.4347 -8.4347 -8.3775 -8.3775 -0.3799 -0.3799 10.7166 10.7166 12.3831 12.3831 12.9607 12.9607 13.0496 13.0496 14.4213 14.4213 17.8141 17.8141 17.9508 17.9508 k = 0.0000 0.1383-0.0000 ( 1370 PWs) bands (ev): -27.4939 -27.4939 -8.7910 -8.7910 -8.4414 -8.4414 -8.3761 -8.3761 -0.3419 -0.3419 10.5411 10.5411 12.3616 12.3616 12.9388 12.9388 13.0747 13.0747 14.5361 14.5361 17.8206 17.8206 17.9831 17.9831 k = 0.0000 0.1489-0.0000 ( 1362 PWs) bands (ev): -27.4929 -27.4929 -8.7967 -8.7967 -8.4481 -8.4481 -8.3746 -8.3746 -0.3013 -0.3013 10.3640 10.3640 12.3399 12.3399 12.9159 12.9159 13.1015 13.1015 14.6516 14.6516 17.8276 17.8276 18.0181 18.0181 k = 0.0000 0.1596-0.0000 ( 1362 PWs) bands (ev): -27.4918 -27.4918 -8.8032 -8.8032 -8.4548 -8.4548 -8.3730 -8.3730 -0.2582 -0.2582 10.1860 10.1860 12.3179 12.3179 12.8918 12.8918 13.1302 13.1302 14.7680 14.7680 17.8349 17.8349 18.0558 18.0558 k = 0.0000 0.1702-0.0000 ( 1366 PWs) bands (ev): -27.4907 -27.4907 -8.8103 -8.8103 -8.4614 -8.4614 -8.3714 -8.3714 -0.2126 -0.2126 10.0074 10.0074 12.2957 12.2957 12.8669 12.8669 13.1606 13.1606 14.8856 14.8856 17.8425 17.8425 18.0963 18.0963 k = 0.0000 0.1809-0.0000 ( 1366 PWs) bands (ev): -27.4895 -27.4895 -8.8181 -8.8181 -8.4678 -8.4678 -8.3698 -8.3698 -0.1647 -0.1647 9.8289 9.8289 12.2731 12.2731 12.8413 12.8413 13.1927 13.1927 15.0046 15.0046 17.8504 17.8504 18.1395 18.1395 k = 0.0000 0.1915-0.0000 ( 1366 PWs) bands (ev): -27.4883 -27.4883 -8.8264 -8.8264 -8.4738 -8.4738 -8.3680 -8.3680 -0.1145 -0.1145 9.6508 9.6508 12.2503 12.2503 12.8149 12.8149 13.2264 13.2264 15.1254 15.1254 17.8586 17.8586 18.1856 18.1856 k = 0.0000 0.2021-0.0000 ( 1366 PWs) bands (ev): -27.4871 -27.4871 -8.8354 -8.8354 -8.4795 -8.4795 -8.3663 -8.3663 -0.0622 -0.0622 9.4735 9.4735 12.2272 12.2272 12.7881 12.7881 13.2617 13.2617 15.2480 15.2480 17.8671 17.8671 18.2344 18.2344 k = 0.0000 0.2128-0.0000 ( 1366 PWs) bands (ev): -27.4858 -27.4858 -8.8450 -8.8450 -8.4849 -8.4849 -8.3644 -8.3644 -0.0080 -0.0080 9.2973 9.2973 12.2040 12.2040 12.7609 12.7609 13.2985 13.2985 15.3727 15.3727 17.8757 17.8757 18.2861 18.2861 k = 0.0000 0.2234-0.0000 ( 1374 PWs) bands (ev): -27.4846 -27.4846 -8.8552 -8.8552 -8.4899 -8.4899 -8.3627 -8.3627 0.0482 0.0482 9.1227 9.1227 12.1806 12.1806 12.7334 12.7334 13.3367 13.3367 15.4995 15.4995 17.8845 17.8845 18.3405 18.3405 k = 0.0000 0.2340-0.0000 ( 1382 PWs) bands (ev): -27.4833 -27.4833 -8.8660 -8.8660 -8.4945 -8.4945 -8.3609 -8.3609 0.1060 0.1060 8.9499 8.9499 12.1572 12.1572 12.7057 12.7057 13.3762 13.3762 15.6286 15.6286 17.8934 17.8934 18.3977 18.3977 k = 0.0000 0.2447-0.0000 ( 1386 PWs) bands (ev): -27.4820 -27.4820 -8.8771 -8.8771 -8.4986 -8.4986 -8.3590 -8.3590 0.1654 0.1654 8.7792 8.7792 12.1339 12.1339 12.6781 12.6781 13.4170 13.4170 15.7599 15.7599 17.9025 17.9025 18.4578 18.4578 k = 0.0000 0.2553-0.0000 ( 1386 PWs) bands (ev): -27.4807 -27.4807 -8.8886 -8.8886 -8.5023 -8.5023 -8.3571 -8.3571 0.2262 0.2262 8.6109 8.6109 12.1107 12.1107 12.6506 12.6506 13.4589 13.4589 15.8936 15.8936 17.9116 17.9116 18.5206 18.5207 k = 0.0000 0.2660-0.0000 ( 1386 PWs) bands (ev): -27.4794 -27.4794 -8.9003 -8.9003 -8.5056 -8.5056 -8.3553 -8.3553 0.2881 0.2881 8.4454 8.4454 12.0877 12.0877 12.6234 12.6234 13.5019 13.5019 16.0296 16.0296 17.9207 17.9207 18.5862 18.5862 k = 0.0000 0.2766-0.0000 ( 1370 PWs) bands (ev): -27.4780 -27.4780 -8.9121 -8.9121 -8.5084 -8.5084 -8.3533 -8.3533 0.3511 0.3511 8.2829 8.2829 12.0650 12.0650 12.5965 12.5965 13.5458 13.5458 16.1680 16.1680 17.9299 17.9299 18.6546 18.6546 k = 0.0000 0.2872-0.0000 ( 1370 PWs) bands (ev): -27.4768 -27.4768 -8.9242 -8.9242 -8.5109 -8.5109 -8.3514 -8.3514 0.4148 0.4148 8.1238 8.1238 12.0427 12.0427 12.5701 12.5701 13.5903 13.5903 16.3086 16.3086 17.9389 17.9389 18.7255 18.7255 k = 0.0000 0.2979-0.0000 ( 1378 PWs) bands (ev): -27.4755 -27.4755 -8.9363 -8.9363 -8.5132 -8.5132 -8.3497 -8.3497 0.4791 0.4791 7.9684 7.9684 12.0208 12.0208 12.5442 12.5442 13.6353 13.6353 16.4515 16.4515 17.9478 17.9478 18.7989 18.7989 k = 0.0000 0.3085-0.0000 ( 1374 PWs) bands (ev): -27.4743 -27.4743 -8.9483 -8.9483 -8.5150 -8.5150 -8.3479 -8.3479 0.5438 0.5438 7.8170 7.8170 11.9996 11.9996 12.5190 12.5190 13.6808 13.6808 16.5964 16.5964 17.9566 17.9566 18.8749 18.8749 k = 0.0000 0.3191-0.0000 ( 1374 PWs) bands (ev): -27.4731 -27.4731 -8.9602 -8.9602 -8.5167 -8.5167 -8.3462 -8.3462 0.6084 0.6084 7.6699 7.6699 11.9789 11.9789 12.4946 12.4946 13.7264 13.7264 16.7433 16.7433 17.9652 17.9652 18.9533 18.9533 k = 0.0000 0.3298-0.0000 ( 1366 PWs) bands (ev): -27.4719 -27.4719 -8.9718 -8.9718 -8.5180 -8.5180 -8.3444 -8.3444 0.6728 0.6728 7.5276 7.5276 11.9590 11.9590 12.4711 12.4711 13.7720 13.7720 16.8919 16.8919 17.9736 17.9736 19.0340 19.0340 k = 0.0000 0.3404-0.0000 ( 1374 PWs) bands (ev): -27.4708 -27.4708 -8.9832 -8.9832 -8.5191 -8.5191 -8.3428 -8.3428 0.7365 0.7365 7.3903 7.3903 11.9399 11.9399 12.4485 12.4485 13.8172 13.8172 17.0420 17.0420 17.9817 17.9817 19.1167 19.1167 k = 0.0000 0.3511-0.0000 ( 1382 PWs) bands (ev): -27.4697 -27.4697 -8.9942 -8.9942 -8.5202 -8.5202 -8.3414 -8.3414 0.7993 0.7993 7.2586 7.2586 11.9216 11.9216 12.4270 12.4270 13.8620 13.8620 17.1934 17.1934 17.9894 17.9894 19.0843 19.0843 k = 0.0000 0.3617-0.0000 ( 1382 PWs) bands (ev): -27.4687 -27.4687 -9.0048 -9.0048 -8.5209 -8.5209 -8.3399 -8.3399 0.8609 0.8609 7.1327 7.1327 11.9043 11.9043 12.4066 12.4066 13.9059 13.9059 17.3459 17.3459 17.9968 17.9968 18.9825 18.9825 k = 0.0000 0.3723-0.0000 ( 1386 PWs) bands (ev): -27.4677 -27.4677 -9.0148 -9.0148 -8.5216 -8.5216 -8.3385 -8.3385 0.9206 0.9206 7.0132 7.0132 11.8880 11.8880 12.3874 12.3874 13.9487 13.9487 17.4989 17.4989 18.0039 18.0039 18.8858 18.8858 k = 0.0000 0.3830-0.0000 ( 1386 PWs) bands (ev): -27.4668 -27.4668 -9.0243 -9.0243 -8.5221 -8.5221 -8.3372 -8.3372 0.9782 0.9782 6.9006 6.9006 11.8727 11.8727 12.3696 12.3696 13.9900 13.9900 17.6521 17.6521 18.0106 18.0106 18.7945 18.7945 k = 0.0000 0.3936-0.0000 ( 1390 PWs) bands (ev): -27.4660 -27.4660 -9.0332 -9.0332 -8.5224 -8.5224 -8.3360 -8.3360 1.0332 1.0332 6.7952 6.7952 11.8586 11.8586 12.3530 12.3530 14.0295 14.0295 17.8049 17.8049 18.0168 18.0168 18.7093 18.7093 k = 0.0000 0.4043-0.0000 ( 1390 PWs) bands (ev): -27.4652 -27.4652 -9.0413 -9.0413 -8.5227 -8.5227 -8.3349 -8.3349 1.0851 1.0851 6.6977 6.6977 11.8457 11.8457 12.3378 12.3378 14.0669 14.0669 17.9566 17.9566 18.0225 18.0225 18.6304 18.6304 k = 0.0000 0.4149-0.0000 ( 1398 PWs) bands (ev): -27.4645 -27.4645 -9.0487 -9.0487 -8.5230 -8.5230 -8.3339 -8.3339 1.1334 1.1334 6.6085 6.6085 11.8340 11.8340 12.3241 12.3241 14.1017 14.1017 18.0275 18.0275 18.1064 18.1064 18.5583 18.5583 k = 0.0000 0.4255-0.0000 ( 1394 PWs) bands (ev): -27.4639 -27.4639 -9.0553 -9.0553 -8.5232 -8.5232 -8.3330 -8.3330 1.1775 1.1775 6.5282 6.5282 11.8236 11.8236 12.3119 12.3119 14.1336 14.1336 18.0322 18.0322 18.2530 18.2530 18.4935 18.4935 k = 0.0000 0.4362-0.0000 ( 1394 PWs) bands (ev): -27.4633 -27.4633 -9.0611 -9.0611 -8.5233 -8.5233 -8.3322 -8.3322 1.2170 1.2170 6.4573 6.4573 11.8144 11.8144 12.3013 12.3013 14.1622 14.1622 18.0363 18.0363 18.3949 18.3949 18.4362 18.4363 k = 0.0000 0.4468-0.0000 ( 1394 PWs) bands (ev): -27.4628 -27.4628 -9.0661 -9.0661 -8.5234 -8.5234 -8.3315 -8.3315 1.2515 1.2515 6.3963 6.3963 11.8067 11.8067 12.2922 12.2922 14.1871 14.1871 18.0398 18.0398 18.3870 18.3870 18.5300 18.5300 k = 0.0000 0.4574-0.0000 ( 1398 PWs) bands (ev): -27.4625 -27.4625 -9.0702 -9.0702 -8.5234 -8.5234 -8.3309 -8.3309 1.2804 1.2804 6.3457 6.3457 11.8002 11.8002 12.2847 12.2847 14.2080 14.2080 18.0427 18.0427 18.3462 18.3462 18.6548 18.6548 k = 0.0000 0.4681-0.0000 ( 1406 PWs) bands (ev): -27.4622 -27.4622 -9.0736 -9.0736 -8.5235 -8.5235 -8.3305 -8.3305 1.3033 1.3033 6.3058 6.3058 11.7952 11.7952 12.2788 12.2788 14.2246 14.2246 18.0450 18.0450 18.3141 18.3141 18.7648 18.7648 k = 0.0000 0.4787-0.0000 ( 1406 PWs) bands (ev): -27.4619 -27.4619 -9.0759 -9.0759 -8.5235 -8.5235 -8.3302 -8.3302 1.3199 1.3199 6.2771 6.2771 11.7916 11.7916 12.2747 12.2747 14.2367 14.2367 18.0466 18.0466 18.2910 18.2910 18.8536 18.8536 k = 0.0000 0.4894-0.0000 ( 1406 PWs) bands (ev): -27.4618 -27.4618 -9.0773 -9.0773 -8.5235 -8.5235 -8.3300 -8.3300 1.3300 1.3300 6.2598 6.2598 11.7895 11.7895 12.2721 12.2721 14.2440 14.2440 18.0476 18.0476 18.2770 18.2770 18.9126 18.9126 k = 0.0000 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4618 -27.4618 -9.0778 -9.0778 -8.5235 -8.5235 -8.3299 -8.3299 1.3334 1.3334 6.2540 6.2540 11.7888 11.7888 12.2713 12.2713 14.2464 14.2464 18.0479 18.0479 18.2723 18.2723 18.9334 18.9334 k = 0.0000 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4618 -27.4618 -9.0778 -9.0778 -8.5235 -8.5235 -8.3299 -8.3299 1.3334 1.3334 6.2540 6.2540 11.7888 11.7888 12.2713 12.2713 14.2464 14.2464 18.0479 18.0479 18.2723 18.2723 18.9334 18.9334 k = 0.0106 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4617 -27.4617 -9.0776 -9.0776 -8.5237 -8.5237 -8.3302 -8.3302 1.3338 1.3338 6.2557 6.2557 11.7862 11.7862 12.2687 12.2687 14.2471 14.2471 18.0434 18.0434 18.2795 18.2795 18.9326 18.9326 k = 0.0213 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4616 -27.4616 -9.0772 -9.0772 -8.5242 -8.5242 -8.3308 -8.3308 1.3350 1.3350 6.2608 6.2608 11.7783 11.7783 12.2612 12.2612 14.2491 14.2491 18.0298 18.0298 18.3008 18.3008 18.9301 18.9301 k = 0.0319 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4614 -27.4614 -9.0766 -9.0766 -8.5251 -8.5251 -8.3319 -8.3319 1.3370 1.3370 6.2694 6.2694 11.7639 11.7639 12.2503 12.2503 14.2525 14.2525 18.0076 18.0076 18.3359 18.3359 18.9258 18.9258 k = 0.0426 0.5000-0.0000 ( 1402 PWs) bands (ev): -27.4611 -27.4611 -9.0757 -9.0757 -8.5264 -8.5264 -8.3334 -8.3334 1.3399 1.3399 6.2814 6.2814 11.7417 11.7417 12.2381 12.2381 14.2570 14.2570 17.9772 17.9772 18.3841 18.3841 18.9197 18.9197 k = 0.0532 0.5000-0.0000 ( 1400 PWs) bands (ev): -27.4607 -27.4607 -9.0746 -9.0746 -8.5280 -8.5280 -8.3353 -8.3353 1.3435 1.3435 6.2967 6.2967 11.7097 11.7097 12.2269 12.2269 14.2626 14.2626 17.9393 17.9393 18.4445 18.4445 18.9116 18.9116 k = 0.0638 0.5000-0.0000 ( 1392 PWs) bands (ev): -27.4603 -27.4603 -9.0731 -9.0731 -8.5301 -8.5301 -8.3374 -8.3374 1.3479 1.3479 6.3154 6.3154 11.6666 11.6666 12.2192 12.2192 14.2690 14.2690 17.8946 17.8946 18.5160 18.5160 18.9014 18.9014 k = 0.0745 0.5000-0.0000 ( 1392 PWs) bands (ev): -27.4598 -27.4598 -9.0715 -9.0715 -8.5326 -8.5326 -8.3399 -8.3399 1.3531 1.3531 6.3373 6.3373 11.6117 11.6117 12.2166 12.2166 14.2761 14.2761 17.8437 17.8437 18.5975 18.5975 18.8887 18.8887 k = 0.0851 0.5000-0.0000 ( 1388 PWs) bands (ev): -27.4592 -27.4592 -9.0697 -9.0697 -8.5356 -8.5356 -8.3426 -8.3426 1.3591 1.3591 6.3625 6.3625 11.5451 11.5451 12.2199 12.2199 14.2837 14.2837 17.7877 17.7877 18.6874 18.6874 18.8736 18.8736 k = 0.0957 0.5000-0.0000 ( 1392 PWs) bands (ev): -27.4585 -27.4585 -9.0677 -9.0677 -8.5391 -8.5391 -8.3455 -8.3455 1.3658 1.3658 6.3909 6.3909 11.4677 11.4677 12.2293 12.2293 14.2913 14.2913 17.7272 17.7272 18.7828 18.7828 18.8564 18.8564 k = 0.1064 0.5000-0.0000 ( 1392 PWs) bands (ev): -27.4578 -27.4578 -9.0656 -9.0656 -8.5430 -8.5430 -8.3484 -8.3484 1.3733 1.3733 6.4225 6.4225 11.3808 11.3808 12.2444 12.2444 14.2986 14.2986 17.6629 17.6629 18.8295 18.8295 18.8870 18.8870 k = 0.1170 0.5000-0.0000 ( 1394 PWs) bands (ev): -27.4570 -27.4570 -9.0632 -9.0632 -8.5476 -8.5476 -8.3515 -8.3515 1.3815 1.3815 6.4571 6.4571 11.2860 11.2860 12.2648 12.2648 14.3053 14.3053 17.5957 17.5957 18.8059 18.8059 18.9623 18.9623 k = 0.1277 0.5000-0.0000 ( 1386 PWs) bands (ev): -27.4561 -27.4561 -9.0606 -9.0606 -8.5526 -8.5526 -8.3544 -8.3544 1.3904 1.3904 6.4947 6.4947 11.1845 11.1845 12.2899 12.2899 14.3110 14.3110 17.5262 17.5262 18.7766 18.7766 18.9373 18.9373 k = 0.1383 0.5000-0.0000 ( 1390 PWs) bands (ev): -27.4552 -27.4552 -9.0580 -9.0580 -8.5582 -8.5582 -8.3574 -8.3574 1.3999 1.3999 6.5351 6.5351 11.0778 11.0778 12.3194 12.3194 14.3150 14.3150 17.4549 17.4549 18.7418 18.7418 18.8668 18.8668 k = 0.1489 0.5000-0.0000 ( 1382 PWs) bands (ev): -27.4543 -27.4543 -9.0552 -9.0552 -8.5643 -8.5643 -8.3601 -8.3601 1.4102 1.4102 6.5784 6.5784 10.9669 10.9669 12.3529 12.3529 14.3170 14.3170 17.3825 17.3825 18.6995 18.6995 18.7956 18.7956 k = 0.1596 0.5000-0.0000 ( 1386 PWs) bands (ev): -27.4533 -27.4533 -9.0524 -9.0524 -8.5710 -8.5710 -8.3628 -8.3628 1.4210 1.4210 6.6244 6.6244 10.8527 10.8527 12.3900 12.3900 14.3163 14.3163 17.3092 17.3092 18.6464 18.6464 18.7330 18.7330 k = 0.1702 0.5000-0.0000 ( 1386 PWs) bands (ev): -27.4522 -27.4522 -9.0495 -9.0495 -8.5782 -8.5782 -8.3652 -8.3652 1.4325 1.4325 6.6729 6.6729 10.7363 10.7363 12.4307 12.4307 14.3125 14.3125 17.2357 17.2357 18.5821 18.5821 18.6815 18.6815 k = 0.1809 0.5000-0.0000 ( 1386 PWs) bands (ev): -27.4511 -27.4511 -9.0466 -9.0466 -8.5859 -8.5859 -8.3674 -8.3674 1.4445 1.4445 6.7239 6.7239 10.6184 10.6184 12.4747 12.4747 14.3050 14.3050 17.1622 17.1622 18.5117 18.5117 18.6373 18.6373 k = 0.1915 0.5000-0.0000 ( 1388 PWs) bands (ev): -27.4500 -27.4500 -9.0436 -9.0436 -8.5940 -8.5940 -8.3694 -8.3694 1.4570 1.4570 6.7773 6.7773 10.4997 10.4997 12.5219 12.5219 14.2932 14.2932 17.0892 17.0892 18.4396 18.4396 18.5973 18.5973 k = 0.2021 0.5000-0.0000 ( 1388 PWs) bands (ev): -27.4488 -27.4488 -9.0408 -9.0408 -8.6024 -8.6024 -8.3711 -8.3711 1.4701 1.4701 6.8329 6.8329 10.3808 10.3808 12.5721 12.5721 14.2767 14.2767 17.0168 17.0168 18.3678 18.3678 18.5608 18.5608 k = 0.2128 0.5000-0.0000 ( 1384 PWs) bands (ev): -27.4476 -27.4476 -9.0379 -9.0379 -8.6110 -8.6110 -8.3726 -8.3726 1.4835 1.4835 6.8905 6.8905 10.2622 10.2622 12.6253 12.6253 14.2550 14.2550 16.9456 16.9456 18.2970 18.2970 18.5279 18.5279 k = 0.2234 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4464 -27.4464 -9.0351 -9.0351 -8.6199 -8.6199 -8.3738 -8.3738 1.4974 1.4974 6.9500 6.9500 10.1446 10.1446 12.6814 12.6814 14.2278 14.2278 16.8754 16.8754 18.2278 18.2278 18.4982 18.4982 k = 0.2340 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4452 -27.4452 -9.0325 -9.0325 -8.6290 -8.6290 -8.3749 -8.3749 1.5117 1.5117 7.0112 7.0112 10.0282 10.0282 12.7403 12.7403 14.1949 14.1949 16.8067 16.8067 18.1603 18.1603 18.4697 18.4697 k = 0.2447 0.5000-0.0000 ( 1370 PWs) bands (ev): -27.4440 -27.4440 -9.0299 -9.0299 -8.6380 -8.6380 -8.3756 -8.3756 1.5262 1.5262 7.0740 7.0740 9.9137 9.9137 12.8018 12.8018 14.1561 14.1561 16.7397 16.7397 18.0948 18.0948 18.4333 18.4334 k = 0.2553 0.5000-0.0000 ( 1370 PWs) bands (ev): -27.4427 -27.4427 -9.0277 -9.0277 -8.6471 -8.6471 -8.3763 -8.3763 1.5410 1.5410 7.1381 7.1381 9.8013 9.8013 12.8659 12.8659 14.1115 14.1115 16.6744 16.6744 18.0311 18.0311 18.3651 18.3651 k = 0.2660 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4415 -27.4415 -9.0256 -9.0256 -8.6561 -8.6561 -8.3768 -8.3768 1.5560 1.5560 7.2033 7.2033 9.6914 9.6914 12.9326 12.9326 14.0613 14.0613 16.6110 16.6110 17.9692 17.9692 18.2597 18.2597 k = 0.2766 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4403 -27.4403 -9.0238 -9.0238 -8.6649 -8.6649 -8.3771 -8.3771 1.5711 1.5711 7.2693 7.2693 9.5844 9.5844 13.0017 13.0017 14.0059 14.0059 16.5498 16.5498 17.9090 17.9090 18.1384 18.1384 k = 0.2872 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4391 -27.4391 -9.0222 -9.0222 -8.6735 -8.6735 -8.3773 -8.3773 1.5862 1.5862 7.3360 7.3360 9.4807 9.4807 13.0730 13.0730 13.9456 13.9456 16.4907 16.4907 17.8494 17.8494 18.0128 18.0128 k = 0.2979 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4379 -27.4379 -9.0210 -9.0210 -8.6817 -8.6817 -8.3773 -8.3773 1.6014 1.6014 7.4029 7.4029 9.3805 9.3805 13.1465 13.1465 13.8811 13.8811 16.4340 16.4340 17.7869 17.7869 17.8898 17.8898 k = 0.3085 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4367 -27.4367 -9.0200 -9.0200 -8.6895 -8.6895 -8.3773 -8.3773 1.6164 1.6164 7.4699 7.4699 9.2841 9.2841 13.2219 13.2219 13.8132 13.8132 16.3796 16.3796 17.7055 17.7055 17.7871 17.7871 k = 0.3191 0.5000-0.0000 ( 1376 PWs) bands (ev): -27.4356 -27.4356 -9.0193 -9.0193 -8.6969 -8.6969 -8.3771 -8.3771 1.6313 1.6313 7.5364 7.5364 9.1919 9.1919 13.2987 13.2987 13.7430 13.7430 16.3278 16.3278 17.5908 17.5908 17.7196 17.7196 k = 0.3298 0.5000-0.0000 ( 1380 PWs) bands (ev): -27.4345 -27.4345 -9.0190 -9.0190 -8.7039 -8.7039 -8.3769 -8.3769 1.6459 1.6459 7.6022 7.6022 9.1042 9.1042 13.3757 13.3757 13.6723 13.6723 16.2786 16.2786 17.4634 17.4634 17.6674 17.6674 k = 0.3404 0.5000-0.0000 ( 1384 PWs) bands (ev): -27.4334 -27.4334 -9.0190 -9.0190 -8.7104 -8.7104 -8.3767 -8.3767 1.6602 1.6602 7.6668 7.6668 9.0213 9.0213 13.4476 13.4476 13.6071 13.6071 16.2320 16.2320 17.3332 17.3332 17.6212 17.6212 k = 0.3511 0.5000-0.0000 ( 1378 PWs) bands (ev): -27.4324 -27.4324 -9.0191 -9.0191 -8.7163 -8.7163 -8.3763 -8.3763 1.6742 1.6742 7.7296 7.7296 8.9436 8.9436 13.4745 13.4745 13.5879 13.5879 16.1882 16.1882 17.2028 17.2028 17.5787 17.5787 k = 0.3617 0.5000-0.0000 ( 1378 PWs) bands (ev): -27.4314 -27.4314 -9.0196 -9.0196 -8.7216 -8.7216 -8.3759 -8.3759 1.6876 1.6876 7.7901 7.7901 8.8715 8.8715 13.4219 13.4219 13.6499 13.6499 16.1471 16.1471 17.0731 17.0731 17.5395 17.5395 k = 0.3723 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4305 -27.4305 -9.0203 -9.0203 -8.7264 -8.7264 -8.3756 -8.3756 1.7004 1.7004 7.8476 7.8476 8.8053 8.8053 13.3525 13.3525 13.7308 13.7308 16.1089 16.1089 16.9449 16.9449 17.5032 17.5032 k = 0.3830 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4297 -27.4297 -9.0212 -9.0212 -8.7307 -8.7307 -8.3752 -8.3752 1.7126 1.7126 7.9015 7.9015 8.7455 8.7455 13.2817 13.2817 13.8158 13.8158 16.0736 16.0736 16.8187 16.8187 17.4698 17.4698 k = 0.3936 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4289 -27.4289 -9.0223 -9.0223 -8.7345 -8.7345 -8.3748 -8.3748 1.7241 1.7241 7.9507 7.9507 8.6927 8.6927 13.2126 13.2126 13.9022 13.9022 16.0412 16.0412 16.6951 16.6951 17.4392 17.4392 k = 0.4043 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4281 -27.4281 -9.0234 -9.0234 -8.7378 -8.7378 -8.3744 -8.3744 1.7348 1.7348 7.9945 7.9945 8.6474 8.6474 13.1467 13.1467 13.9890 13.9890 16.0118 16.0118 16.5748 16.5748 17.4116 17.4116 k = 0.4149 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4275 -27.4275 -9.0246 -9.0246 -8.7406 -8.7406 -8.3740 -8.3740 1.7445 1.7445 8.0320 8.0320 8.6102 8.6102 13.0848 13.0848 14.0751 14.0751 15.9854 15.9854 16.4586 16.4586 17.3868 17.3868 k = 0.4255 0.5000-0.0000 ( 1378 PWs) bands (ev): -27.4269 -27.4269 -9.0258 -9.0258 -8.7431 -8.7431 -8.3738 -8.3738 1.7533 1.7533 8.0624 8.0624 8.5813 8.5813 13.0279 13.0279 14.1595 14.1595 15.9620 15.9620 16.3474 16.3474 17.3649 17.3649 k = 0.4362 0.5000-0.0000 ( 1374 PWs) bands (ev): -27.4264 -27.4264 -9.0269 -9.0269 -8.7450 -8.7450 -8.3734 -8.3734 1.7611 1.7611 8.0854 8.0854 8.5606 8.5606 12.9769 12.9769 14.2409 14.2409 15.9417 15.9417 16.2428 16.2428 17.3459 17.3459 k = 0.4468 0.5000-0.0000 ( 1368 PWs) bands (ev): -27.4259 -27.4259 -9.0279 -9.0279 -8.7466 -8.7466 -8.3732 -8.3732 1.7678 1.7678 8.1013 8.1013 8.5476 8.5476 12.9323 12.9323 14.3176 14.3176 15.9245 15.9245 16.1465 16.1465 17.3299 17.3299 k = 0.4574 0.5000-0.0000 ( 1368 PWs) bands (ev): -27.4255 -27.4255 -9.0289 -9.0289 -8.7479 -8.7479 -8.3730 -8.3730 1.7733 1.7733 8.1111 8.1111 8.5406 8.5406 12.8949 12.8949 14.3872 14.3872 15.9104 15.9104 16.0607 16.0607 17.3167 17.3167 k = 0.4681 0.5000-0.0000 ( 1368 PWs) bands (ev): -27.4252 -27.4252 -9.0296 -9.0296 -8.7489 -8.7489 -8.3728 -8.3728 1.7777 1.7777 8.1165 8.1165 8.5380 8.5380 12.8652 12.8652 14.4470 14.4470 15.8993 15.8993 15.9884 15.9884 17.3064 17.3064 k = 0.4787 0.5000-0.0000 ( 1372 PWs) bands (ev): -27.4250 -27.4250 -9.0302 -9.0302 -8.7496 -8.7496 -8.3727 -8.3727 1.7808 1.7808 8.1190 8.1190 8.5376 8.5376 12.8436 12.8436 14.4936 14.4936 15.8911 15.8911 15.9331 15.9331 17.2991 17.2991 k = 0.4894 0.5000-0.0000 ( 1372 PWs) bands (ev): -27.4249 -27.4249 -9.0306 -9.0306 -8.7500 -8.7500 -8.3726 -8.3726 1.7827 1.7827 8.1198 8.1198 8.5381 8.5381 12.8305 12.8305 14.5234 14.5234 15.8851 15.8851 15.8992 15.8992 17.2947 17.2947 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -27.4249 -27.4249 -9.0307 -9.0307 -8.7501 -8.7501 -8.3726 -8.3726 1.7834 1.7834 8.1200 8.1200 8.5384 8.5384 12.8262 12.8262 14.5337 14.5337 15.8806 15.8806 15.8900 15.8900 17.2932 17.2932 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -27.4249 -27.4249 -9.0307 -9.0307 -8.7501 -8.7501 -8.3726 -8.3726 1.7834 1.7834 8.1200 8.1200 8.5384 8.5384 12.8262 12.8262 14.5337 14.5337 15.8806 15.8806 15.8900 15.8900 17.2932 17.2932 k = 0.4924 0.4924-0.0000 ( 1372 PWs) bands (ev): -27.4249 -27.4249 -9.0306 -9.0306 -8.7500 -8.7500 -8.3726 -8.3726 1.7827 1.7827 8.1199 8.1199 8.5381 8.5381 12.8306 12.8306 14.5232 14.5232 15.8845 15.8845 15.8999 15.8999 17.2947 17.2947 k = 0.4848 0.4848-0.0000 ( 1372 PWs) bands (ev): -27.4251 -27.4251 -9.0302 -9.0302 -8.7496 -8.7496 -8.3727 -8.3727 1.7808 1.7808 8.1193 8.1193 8.5373 8.5373 12.8439 12.8439 14.4931 14.4931 15.8882 15.8882 15.9366 15.9366 17.2991 17.2991 k = 0.4773 0.4773-0.0000 ( 1368 PWs) bands (ev): -27.4253 -27.4253 -9.0296 -9.0296 -8.7489 -8.7489 -8.3728 -8.3728 1.7775 1.7775 8.1183 8.1183 8.5361 8.5361 12.8658 12.8658 14.4464 14.4464 15.8926 15.8926 15.9962 15.9962 17.3065 17.3065 k = 0.4697 0.4697-0.0000 ( 1368 PWs) bands (ev): -27.4255 -27.4255 -9.0288 -9.0288 -8.7479 -8.7479 -8.3730 -8.3730 1.7729 1.7729 8.1168 8.1168 8.5351 8.5351 12.8960 12.8960 14.3867 14.3867 15.8985 15.8985 16.0739 16.0739 17.3165 17.3165 k = 0.4621 0.4621-0.0000 ( 1368 PWs) bands (ev): -27.4259 -27.4259 -9.0277 -9.0277 -8.7467 -8.7467 -8.3732 -8.3732 1.7669 1.7669 8.1147 8.1147 8.5345 8.5345 12.9341 12.9341 14.3177 14.3177 15.9060 15.9060 16.1659 16.1659 17.3292 17.3292 k = 0.4545 0.4545-0.0000 ( 1366 PWs) bands (ev): -27.4264 -27.4264 -9.0264 -9.0264 -8.7452 -8.7452 -8.3734 -8.3734 1.7594 1.7594 8.1120 8.1120 8.5350 8.5350 12.9796 12.9796 14.2424 14.2424 15.9152 15.9152 16.2693 16.2693 17.3442 17.3442 k = 0.4470 0.4470-0.0000 ( 1374 PWs) bands (ev): -27.4269 -27.4269 -9.0249 -9.0249 -8.7435 -8.7435 -8.3738 -8.3738 1.7503 1.7503 8.1086 8.1086 8.5370 8.5370 13.0319 13.0319 14.1632 14.1632 15.9260 15.9260 16.3815 16.3815 17.3613 17.3613 k = 0.4394 0.4394-0.0000 ( 1378 PWs) bands (ev): -27.4275 -27.4275 -9.0232 -9.0232 -8.7414 -8.7414 -8.3742 -8.3742 1.7396 1.7396 8.1046 8.1046 8.5410 8.5410 13.0902 13.0902 14.0819 14.0819 15.9383 15.9383 16.5008 16.5008 17.3801 17.3801 k = 0.4318 0.4318-0.0000 ( 1374 PWs) bands (ev): -27.4282 -27.4282 -9.0212 -9.0212 -8.7390 -8.7390 -8.3746 -8.3746 1.7271 1.7271 8.1002 8.1002 8.5475 8.5475 13.1539 13.1539 13.9997 13.9997 15.9523 15.9523 16.6257 16.6257 17.4001 17.4001 k = 0.4242 0.4242-0.0000 ( 1374 PWs) bands (ev): -27.4290 -27.4290 -9.0190 -9.0190 -8.7364 -8.7364 -8.3751 -8.3751 1.7128 1.7128 8.0956 8.0956 8.5568 8.5568 13.2222 13.2222 13.9178 13.9178 15.9679 15.9679 16.7550 16.7550 17.4207 17.4207 k = 0.4167 0.4167-0.0000 ( 1380 PWs) bands (ev): -27.4299 -27.4299 -9.0166 -9.0166 -8.7335 -8.7335 -8.3756 -8.3756 1.6966 1.6966 8.0913 8.0913 8.5689 8.5689 13.2938 13.2938 13.8371 13.8371 15.9851 15.9851 16.8878 16.8878 17.4412 17.4412 k = 0.4091 0.4091-0.0000 ( 1376 PWs) bands (ev): -27.4308 -27.4308 -9.0139 -9.0139 -8.7302 -8.7302 -8.3762 -8.3762 1.6783 1.6783 8.0878 8.0878 8.5841 8.5841 13.3677 13.3677 13.7588 13.7588 16.0038 16.0038 17.0233 17.0233 17.4610 17.4610 k = 0.4015 0.4015-0.0000 ( 1386 PWs) bands (ev): -27.4318 -27.4318 -9.0110 -9.0110 -8.7267 -8.7267 -8.3769 -8.3769 1.6578 1.6578 8.0855 8.0855 8.6024 8.6024 13.4406 13.4406 13.6855 13.6855 16.0240 16.0240 17.1608 17.1608 17.4792 17.4792 k = 0.3939 0.3939-0.0000 ( 1384 PWs) bands (ev): -27.4328 -27.4328 -9.0079 -9.0079 -8.7229 -8.7229 -8.3775 -8.3775 1.6351 1.6351 8.0851 8.0851 8.6238 8.6238 13.4997 13.4997 13.6298 13.6298 16.0459 16.0459 17.2995 17.2995 17.4952 17.4952 k = 0.3864 0.3864-0.0000 ( 1384 PWs) bands (ev): -27.4340 -27.4340 -9.0046 -9.0046 -8.7187 -8.7187 -8.3782 -8.3782 1.6101 1.6101 8.0869 8.0869 8.6481 8.6481 13.4914 13.4914 13.6447 13.6447 16.0692 16.0692 17.4369 17.4369 17.5098 17.5098 k = 0.3788 0.3788-0.0000 ( 1380 PWs) bands (ev): -27.4352 -27.4352 -9.0010 -9.0010 -8.7143 -8.7143 -8.3788 -8.3788 1.5827 1.5827 8.0917 8.0917 8.6753 8.6753 13.4330 13.4330 13.7123 13.7123 16.0940 16.0940 17.5092 17.5092 17.5854 17.5854 k = 0.3712 0.3712-0.0000 ( 1382 PWs) bands (ev): -27.4364 -27.4364 -8.9972 -8.9972 -8.7096 -8.7096 -8.3796 -8.3796 1.5529 1.5529 8.0997 8.0997 8.7054 8.7054 13.3676 13.3676 13.7890 13.7890 16.1203 16.1203 17.5144 17.5144 17.7225 17.7225 k = 0.3636 0.3636-0.0000 ( 1386 PWs) bands (ev): -27.4377 -27.4377 -8.9932 -8.9932 -8.7046 -8.7046 -8.3804 -8.3804 1.5206 1.5206 8.1116 8.1116 8.7383 8.7383 13.3024 13.3024 13.8667 13.8667 16.1479 16.1479 17.5121 17.5121 17.8602 17.8602 k = 0.3561 0.3561-0.0000 ( 1380 PWs) bands (ev): -27.4391 -27.4391 -8.9889 -8.9889 -8.6992 -8.6992 -8.3812 -8.3812 1.4858 1.4858 8.1275 8.1275 8.7738 8.7738 13.2391 13.2391 13.9434 13.9434 16.1769 16.1769 17.5041 17.5041 17.9952 17.9952 k = 0.3485 0.3485-0.0000 ( 1380 PWs) bands (ev): -27.4405 -27.4405 -8.9845 -8.9845 -8.6937 -8.6937 -8.3820 -8.3820 1.4485 1.4485 8.1480 8.1480 8.8120 8.8120 13.1783 13.1783 14.0176 14.0176 16.2073 16.2073 17.4910 17.4910 18.1221 18.1221 k = 0.3409 0.3409-0.0000 ( 1380 PWs) bands (ev): -27.4420 -27.4420 -8.9798 -8.9798 -8.6878 -8.6878 -8.3829 -8.3829 1.4087 1.4087 8.1731 8.1731 8.8527 8.8527 13.1202 13.1202 14.0885 14.0885 16.2390 16.2390 17.4733 17.4733 18.2030 18.2030 k = 0.3333 0.3333-0.0000 ( 1380 PWs) bands (ev): -27.4435 -27.4435 -8.9750 -8.9750 -8.6817 -8.6817 -8.3837 -8.3837 1.3665 1.3665 8.2031 8.2031 8.8960 8.8960 13.0649 13.0649 14.1553 14.1553 16.2719 16.2719 17.4522 17.4522 18.1620 18.1620 k = 0.3258 0.3258-0.0000 ( 1380 PWs) bands (ev): -27.4451 -27.4451 -8.9699 -8.9699 -8.6753 -8.6753 -8.3846 -8.3846 1.3219 1.3219 8.2383 8.2383 8.9417 8.9417 13.0126 13.0126 14.2171 14.2171 16.3061 16.3061 17.4288 17.4288 18.0847 18.0847 k = 0.3182 0.3182-0.0000 ( 1378 PWs) bands (ev): -27.4467 -27.4467 -8.9646 -8.9646 -8.6686 -8.6686 -8.3855 -8.3855 1.2751 1.2751 8.2786 8.2786 8.9899 8.9899 12.9632 12.9632 14.2734 14.2734 16.3415 16.3415 17.4045 17.4045 18.0005 18.0005 k = 0.3106 0.3106-0.0000 ( 1378 PWs) bands (ev): -27.4484 -27.4484 -8.9591 -8.9591 -8.6617 -8.6617 -8.3863 -8.3863 1.2261 1.2261 8.3241 8.3241 9.0406 9.0406 12.9169 12.9169 14.3234 14.3234 16.3780 16.3780 17.3806 17.3806 17.9129 17.9129 k = 0.3030 0.3030-0.0000 ( 1382 PWs) bands (ev): -27.4500 -27.4500 -8.9535 -8.9535 -8.6546 -8.6546 -8.3872 -8.3872 1.1751 1.1751 8.3749 8.3749 9.0936 9.0936 12.8736 12.8736 14.3665 14.3665 16.4156 16.4156 17.3583 17.3583 17.8228 17.8228 k = 0.2955 0.2955-0.0000 ( 1380 PWs) bands (ev): -27.4517 -27.4517 -8.9477 -8.9477 -8.6473 -8.6473 -8.3880 -8.3880 1.1221 1.1221 8.4309 8.4309 9.1491 9.1491 12.8334 12.8334 14.4024 14.4024 16.4542 16.4542 17.3387 17.3387 17.7304 17.7304 k = 0.2879 0.2879-0.0000 ( 1380 PWs) bands (ev): -27.4535 -27.4535 -8.9417 -8.9417 -8.6397 -8.6397 -8.3889 -8.3889 1.0674 1.0674 8.4920 8.4920 9.2070 9.2070 12.7962 12.7962 14.4306 14.4306 16.4938 16.4938 17.3229 17.3229 17.6357 17.6357 k = 0.2803 0.2803-0.0000 ( 1376 PWs) bands (ev): -27.4552 -27.4552 -8.9355 -8.9355 -8.6319 -8.6319 -8.3897 -8.3897 1.0111 1.0111 8.5583 8.5583 9.2673 9.2673 12.7621 12.7621 14.4509 14.4509 16.5343 16.5343 17.3115 17.3115 17.5390 17.5390 k = 0.2727 0.2727-0.0000 ( 1376 PWs) bands (ev): -27.4570 -27.4570 -8.9291 -8.9291 -8.6240 -8.6240 -8.3905 -8.3905 0.9533 0.9533 8.6295 8.6295 9.3300 9.3300 12.7310 12.7310 14.4632 14.4632 16.5757 16.5757 17.3051 17.3051 17.4400 17.4400 k = 0.2652 0.2652-0.0000 ( 1376 PWs) bands (ev): -27.4588 -27.4588 -8.9226 -8.9226 -8.6159 -8.6159 -8.3912 -8.3912 0.8944 0.8944 8.7054 8.7054 9.3952 9.3952 12.7029 12.7029 14.4677 14.4677 16.6178 16.6178 17.3032 17.3032 17.3395 17.3395 k = 0.2576 0.2576-0.0000 ( 1376 PWs) bands (ev): -27.4606 -27.4606 -8.9161 -8.9161 -8.6076 -8.6076 -8.3920 -8.3920 0.8344 0.8344 8.7860 8.7860 9.4628 9.4628 12.6777 12.6777 14.4645 14.4645 16.6606 16.6606 17.2344 17.2344 17.3091 17.3091 k = 0.2500 0.2500-0.0000 ( 1376 PWs) bands (ev): -27.4624 -27.4624 -8.9094 -8.9094 -8.5992 -8.5992 -8.3927 -8.3927 0.7735 0.7735 8.8710 8.8710 9.5330 9.5330 12.6555 12.6555 14.4540 14.4540 16.7040 16.7040 17.1289 17.1289 17.3182 17.3182 k = 0.2424 0.2424-0.0000 ( 1376 PWs) bands (ev): -27.4642 -27.4642 -8.9026 -8.9026 -8.5907 -8.5907 -8.3933 -8.3933 0.7119 0.7119 8.9602 8.9602 9.6056 9.6056 12.6361 12.6361 14.4369 14.4369 16.7479 16.7479 17.0209 17.0209 17.3324 17.3324 k = 0.2348 0.2348-0.0000 ( 1372 PWs) bands (ev): -27.4660 -27.4660 -8.8957 -8.8957 -8.5820 -8.5820 -8.3938 -8.3938 0.6499 0.6499 9.0533 9.0533 9.6809 9.6809 12.6195 12.6195 14.4136 14.4136 16.7924 16.7924 16.9107 16.9107 17.3511 17.3511 k = 0.2273 0.2273-0.0000 ( 1368 PWs) bands (ev): -27.4678 -27.4678 -8.8888 -8.8888 -8.5733 -8.5733 -8.3943 -8.3943 0.5876 0.5876 9.1501 9.1501 9.7589 9.7589 12.6057 12.6057 14.3849 14.3849 16.7981 16.7981 16.8372 16.8372 17.3737 17.3737 k = 0.2197 0.2197-0.0000 ( 1380 PWs) bands (ev): -27.4696 -27.4696 -8.8819 -8.8819 -8.5646 -8.5646 -8.3949 -8.3949 0.5252 0.5252 9.2502 9.2502 9.8395 9.8395 12.5946 12.5946 14.3513 14.3513 16.6833 16.6833 16.8823 16.8823 17.3995 17.3995 k = 0.2121 0.2121-0.0000 ( 1378 PWs) bands (ev): -27.4714 -27.4714 -8.8750 -8.8750 -8.5558 -8.5558 -8.3952 -8.3952 0.4629 0.4629 9.3534 9.3534 9.9230 9.9230 12.5861 12.5861 14.3137 14.3137 16.5663 16.5663 16.9275 16.9275 17.4279 17.4279 k = 0.2045 0.2045-0.0000 ( 1378 PWs) bands (ev): -27.4731 -27.4731 -8.8680 -8.8680 -8.5469 -8.5469 -8.3956 -8.3956 0.4009 0.4009 9.4592 9.4592 10.0093 10.0093 12.5801 12.5801 14.2727 14.2727 16.4474 16.4474 16.9728 16.9728 17.4582 17.4582 k = 0.1970 0.1970-0.0000 ( 1378 PWs) bands (ev): -27.4749 -27.4749 -8.8612 -8.8612 -8.5380 -8.5380 -8.3958 -8.3958 0.3394 0.3394 9.5674 9.5674 10.0987 10.0987 12.5766 12.5766 14.2289 14.2289 16.3263 16.3263 17.0181 17.0181 17.4898 17.4898 k = 0.1894 0.1894-0.0000 ( 1380 PWs) bands (ev): -27.4766 -27.4766 -8.8544 -8.8544 -8.5292 -8.5292 -8.3960 -8.3960 0.2786 0.2786 9.6776 9.6776 10.1911 10.1911 12.5754 12.5754 14.1829 14.1829 16.2033 16.2033 17.0632 17.0632 17.5220 17.5220 k = 0.1818 0.1818-0.0000 ( 1380 PWs) bands (ev): -27.4782 -27.4782 -8.8477 -8.8477 -8.5204 -8.5204 -8.3961 -8.3961 0.2186 0.2186 9.7893 9.7893 10.2868 10.2868 12.5765 12.5765 14.1352 14.1352 16.0784 16.0784 17.1081 17.1081 17.5545 17.5545 k = 0.1742 0.1742-0.0000 ( 1380 PWs) bands (ev): -27.4799 -27.4799 -8.8411 -8.8411 -8.5116 -8.5116 -8.3960 -8.3960 0.1596 0.1596 9.9022 9.9022 10.3858 10.3858 12.5796 12.5796 14.0863 14.0863 15.9519 15.9519 17.1526 17.1526 17.5865 17.5865 k = 0.1667 0.1667-0.0000 ( 1384 PWs) bands (ev): -27.4815 -27.4815 -8.8347 -8.8347 -8.5030 -8.5030 -8.3960 -8.3960 0.1018 0.1018 10.0159 10.0159 10.4881 10.4881 12.5848 12.5848 14.0365 14.0365 15.8237 15.8237 17.1965 17.1965 17.6177 17.6177 k = 0.1591 0.1591-0.0000 ( 1370 PWs) bands (ev): -27.4830 -27.4830 -8.8283 -8.8283 -8.4943 -8.4943 -8.3957 -8.3957 0.0454 0.0454 10.1300 10.1300 10.5938 10.5938 12.5918 12.5918 13.9864 13.9864 15.6943 15.6943 17.2399 17.2399 17.6478 17.6478 k = 0.1515 0.1515-0.0000 ( 1370 PWs) bands (ev): -27.4845 -27.4845 -8.8222 -8.8222 -8.4858 -8.4858 -8.3954 -8.3954 -0.0095 -0.0095 10.2443 10.2443 10.7028 10.7028 12.6006 12.6006 13.9361 13.9361 15.5635 15.5635 17.2825 17.2825 17.6762 17.6762 k = 0.1439 0.1439-0.0000 ( 1370 PWs) bands (ev): -27.4860 -27.4860 -8.8164 -8.8164 -8.4775 -8.4775 -8.3951 -8.3951 -0.0628 -0.0628 10.3584 10.3584 10.8150 10.8150 12.6109 12.6109 13.8858 13.8858 15.4317 15.4317 17.3242 17.3242 17.7026 17.7026 k = 0.1364 0.1364-0.0000 ( 1370 PWs) bands (ev): -27.4874 -27.4874 -8.8107 -8.8107 -8.4694 -8.4694 -8.3947 -8.3947 -0.1143 -0.1143 10.4723 10.4723 10.9300 10.9300 12.6227 12.6227 13.8359 13.8359 15.2990 15.2990 17.3649 17.3649 17.7270 17.7270 k = 0.1288 0.1288-0.0000 ( 1366 PWs) bands (ev): -27.4888 -27.4888 -8.8053 -8.8053 -8.4615 -8.4615 -8.3941 -8.3941 -0.1639 -0.1639 10.5858 10.5858 11.0477 11.0477 12.6357 12.6357 13.7866 13.7866 15.1655 15.1655 17.4045 17.4045 17.7490 17.7490 k = 0.1212 0.1212-0.0000 ( 1366 PWs) bands (ev): -27.4901 -27.4901 -8.8002 -8.8002 -8.4538 -8.4538 -8.3936 -8.3936 -0.2114 -0.2114 10.6988 10.6988 11.1674 11.1674 12.6498 12.6498 13.7378 13.7378 15.0314 15.0314 17.4427 17.4427 17.7685 17.7685 k = 0.1136 0.1136-0.0000 ( 1365 PWs) bands (ev): -27.4913 -27.4913 -8.7953 -8.7953 -8.4464 -8.4464 -8.3930 -8.3930 -0.2566 -0.2566 10.8113 10.8113 11.2888 11.2888 12.6649 12.6649 13.6897 13.6897 14.8971 14.8971 17.4794 17.4794 17.7853 17.7853 k = 0.1061 0.1061-0.0000 ( 1365 PWs) bands (ev): -27.4925 -27.4925 -8.7908 -8.7908 -8.4393 -8.4393 -8.3924 -8.3924 -0.2996 -0.2996 10.9233 10.9233 11.4113 11.4113 12.6807 12.6807 13.6423 13.6423 14.7626 14.7626 17.5146 17.5146 17.7993 17.7993 k = 0.0985 0.0985-0.0000 ( 1365 PWs) bands (ev): -27.4936 -27.4936 -8.7865 -8.7865 -8.4325 -8.4325 -8.3918 -8.3918 -0.3401 -0.3401 11.0347 11.0347 11.5343 11.5343 12.6972 12.6972 13.5957 13.5957 14.6282 14.6282 17.5481 17.5481 17.8104 17.8104 k = 0.0909 0.0909-0.0000 ( 1367 PWs) bands (ev): -27.4946 -27.4946 -8.7826 -8.7826 -8.4261 -8.4261 -8.3911 -8.3911 -0.3781 -0.3781 11.1453 11.1453 11.6571 11.6571 12.7140 12.7140 13.5498 13.5498 14.4942 14.4942 17.5798 17.5798 17.8185 17.8185 k = 0.0833 0.0833-0.0000 ( 1367 PWs) bands (ev): -27.4956 -27.4956 -8.7789 -8.7789 -8.4201 -8.4201 -8.3905 -8.3905 -0.4134 -0.4134 11.2551 11.2551 11.7791 11.7791 12.7311 12.7311 13.5045 13.5045 14.3606 14.3606 17.6094 17.6094 17.8237 17.8237 k = 0.0758 0.0758-0.0000 ( 1363 PWs) bands (ev): -27.4965 -27.4965 -8.7755 -8.7755 -8.4144 -8.4144 -8.3898 -8.3898 -0.4460 -0.4460 11.3638 11.3638 11.8998 11.8998 12.7483 12.7483 13.4599 13.4599 14.2279 14.2279 17.6370 17.6370 17.8260 17.8260 k = 0.0682 0.0682-0.0000 ( 1359 PWs) bands (ev): -27.4973 -27.4973 -8.7725 -8.7725 -8.4092 -8.4092 -8.3891 -8.3891 -0.4757 -0.4757 11.4708 11.4708 12.0186 12.0186 12.7655 12.7655 13.4157 13.4157 14.0963 14.0963 17.6623 17.6623 17.8255 17.8255 k = 0.0606 0.0606-0.0000 ( 1359 PWs) bands (ev): -27.4980 -27.4980 -8.7698 -8.7698 -8.4044 -8.4044 -8.3885 -8.3885 -0.5026 -0.5026 11.5755 11.5755 12.1350 12.1350 12.7827 12.7827 13.3719 13.3719 13.9660 13.9660 17.6852 17.6852 17.8224 17.8224 k = 0.0530 0.0530-0.0000 ( 1359 PWs) bands (ev): -27.4986 -27.4986 -8.7674 -8.7674 -8.4002 -8.4002 -8.3880 -8.3880 -0.5264 -0.5264 11.6769 11.6769 12.2485 12.2485 12.7998 12.7998 13.3285 13.3285 13.8376 13.8376 17.7056 17.7056 17.8170 17.8170 k = 0.0455 0.0455-0.0000 ( 1359 PWs) bands (ev): -27.4992 -27.4992 -8.7654 -8.7654 -8.3965 -8.3965 -8.3875 -8.3875 -0.5472 -0.5472 11.7737 11.7737 12.3590 12.3590 12.8168 12.8168 13.2855 13.2855 13.7113 13.7113 17.7235 17.7235 17.8098 17.8098 k = 0.0379 0.0379-0.0000 ( 1359 PWs) bands (ev): -27.4997 -27.4997 -8.7636 -8.7636 -8.3933 -8.3933 -8.3870 -8.3870 -0.5649 -0.5649 11.8640 11.8640 12.4662 12.4662 12.8339 12.8339 13.2431 13.2431 13.5877 13.5877 17.7386 17.7386 17.8014 17.8014 k = 0.0303 0.0303-0.0000 ( 1359 PWs) bands (ev): -27.5001 -27.5001 -8.7622 -8.7622 -8.3907 -8.3907 -8.3866 -8.3866 -0.5795 -0.5795 11.9453 11.9453 12.5704 12.5704 12.8512 12.8512 13.2021 13.2021 13.4675 13.4675 17.7507 17.7507 17.7925 17.7925 k = 0.0227 0.0227-0.0000 ( 1359 PWs) bands (ev): -27.5004 -27.5004 -8.7611 -8.7611 -8.3886 -8.3886 -8.3863 -8.3863 -0.5908 -0.5908 12.0145 12.0145 12.6714 12.6714 12.8685 12.8685 13.1638 13.1638 13.3518 13.3518 17.7597 17.7597 17.7837 17.7837 k = 0.0152 0.0152-0.0000 ( 1357 PWs) bands (ev): -27.5006 -27.5006 -8.7603 -8.7603 -8.3871 -8.3871 -8.3861 -8.3861 -0.5989 -0.5989 12.0678 12.0678 12.7686 12.7686 12.8849 12.8849 13.1306 13.1306 13.2426 13.2426 17.7652 17.7652 17.7758 17.7758 k = 0.0076 0.0076-0.0000 ( 1357 PWs) bands (ev): -27.5007 -27.5007 -8.7599 -8.7599 -8.3862 -8.3862 -8.3860 -8.3860 -0.6038 -0.6038 12.1016 12.1016 12.8565 12.8565 12.8977 12.8977 13.1067 13.1067 13.1468 13.1468 17.7673 17.7673 17.7699 17.7699 k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -27.5008 -27.5008 -8.7597 -8.7597 -8.3859 -8.3859 -8.3859 -8.3859 -0.6055 -0.6055 12.1133 12.1133 12.9029 12.9029 12.9029 12.9029 13.0977 13.0977 13.0977 13.0977 17.7677 17.7677 17.7677 17.7677 k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -27.5008 -27.5008 -8.7597 -8.7597 -8.3859 -8.3859 -8.3859 -8.3859 -0.6055 -0.6055 12.1133 12.1133 12.9029 12.9029 12.9029 12.9029 13.0977 13.0977 13.0977 13.0977 17.7677 17.7677 17.7677 17.7677 k = 0.0062 0.0062 0.0062 ( 1357 PWs) bands (ev): -27.5007 -27.5007 -8.7599 -8.7599 -8.3861 -8.3861 -8.3860 -8.3860 -0.6038 -0.6038 12.1017 12.1017 12.8582 12.8582 12.8951 12.8951 13.1112 13.1112 13.1432 13.1432 17.7673 17.7673 17.7699 17.7699 k = 0.0123 0.0123 0.0123 ( 1358 PWs) bands (ev): -27.5006 -27.5006 -8.7603 -8.7603 -8.3868 -8.3868 -8.3864 -8.3864 -0.5990 -0.5990 12.0687 12.0687 12.7723 12.7723 12.8730 12.8730 13.1490 13.1490 13.2315 13.2315 17.7660 17.7660 17.7736 17.7736 k = 0.0185 0.0185 0.0185 ( 1358 PWs) bands (ev): -27.5004 -27.5004 -8.7611 -8.7611 -8.3880 -8.3880 -8.3870 -8.3870 -0.5909 -0.5909 12.0181 12.0181 12.6774 12.6774 12.8385 12.8385 13.2059 13.2059 13.3303 13.3303 17.7640 17.7640 17.7743 17.7743 k = 0.0247 0.0247 0.0247 ( 1358 PWs) bands (ev): -27.5001 -27.5001 -8.7622 -8.7622 -8.3895 -8.3895 -8.3878 -8.3878 -0.5796 -0.5796 11.9544 11.9544 12.5803 12.5803 12.7926 12.7926 13.2769 13.2769 13.4328 13.4328 17.7612 17.7612 17.7721 17.7721 k = 0.0309 0.0309 0.0309 ( 1358 PWs) bands (ev): -27.4997 -27.4997 -8.7636 -8.7636 -8.3915 -8.3915 -8.3888 -8.3888 -0.5651 -0.5651 11.8815 11.8815 12.4829 12.4829 12.7364 12.7364 13.3582 13.3582 13.5369 13.5369 17.7578 17.7578 17.7682 17.7682 k = 0.0370 0.0370 0.0370 ( 1361 PWs) bands (ev): -27.4992 -27.4992 -8.7653 -8.7653 -8.3939 -8.3939 -8.3901 -8.3901 -0.5475 -0.5475 11.8022 11.8022 12.3860 12.3860 12.6707 12.6707 13.4467 13.4467 13.6417 13.6417 17.7539 17.7539 17.7632 17.7632 k = 0.0432 0.0432 0.0432 ( 1361 PWs) bands (ev): -27.4986 -27.4986 -8.7673 -8.7673 -8.3967 -8.3967 -8.3916 -8.3916 -0.5268 -0.5268 11.7188 11.7188 12.2898 12.2898 12.5968 12.5968 13.5404 13.5404 13.7468 13.7468 17.7497 17.7497 17.7574 17.7574 k = 0.0494 0.0494 0.0494 ( 1361 PWs) bands (ev): -27.4980 -27.4980 -8.7695 -8.7695 -8.3999 -8.3999 -8.3933 -8.3933 -0.5031 -0.5031 11.6325 11.6325 12.1946 12.1946 12.5159 12.5159 13.6377 13.6377 13.8517 13.8517 17.7453 17.7453 17.7511 17.7511 k = 0.0556 0.0556 0.0556 ( 1361 PWs) bands (ev): -27.4973 -27.4973 -8.7721 -8.7721 -8.4035 -8.4035 -8.3952 -8.3952 -0.4764 -0.4764 11.5446 11.5446 12.1004 12.1004 12.4290 12.4290 13.7374 13.7374 13.9561 13.9561 17.7410 17.7410 17.7444 17.7444 k = 0.0617 0.0617 0.0617 ( 1367 PWs) bands (ev): -27.4965 -27.4965 -8.7750 -8.7750 -8.4075 -8.4075 -8.3974 -8.3974 -0.4468 -0.4468 11.4556 11.4556 12.0073 12.0073 12.3373 12.3373 13.8385 13.8385 14.0596 14.0596 17.7371 17.7371 17.7377 17.7377 k = 0.0679 0.0679 0.0679 ( 1367 PWs) bands (ev): -27.4956 -27.4956 -8.7781 -8.7781 -8.4117 -8.4117 -8.3997 -8.3997 -0.4145 -0.4145 11.3661 11.3661 11.9153 11.9153 12.2419 12.2419 13.9404 13.9404 14.1619 14.1619 17.7312 17.7312 17.7338 17.7338 k = 0.0741 0.0741 0.0741 ( 1367 PWs) bands (ev): -27.4946 -27.4946 -8.7814 -8.7814 -8.4162 -8.4162 -8.4023 -8.4023 -0.3794 -0.3794 11.2765 11.2765 11.8245 11.8245 12.1438 12.1438 14.0422 14.0422 14.2624 14.2624 17.7252 17.7252 17.7315 17.7315 k = 0.0802 0.0802 0.0802 ( 1367 PWs) bands (ev): -27.4935 -27.4935 -8.7850 -8.7850 -8.4210 -8.4210 -8.4050 -8.4050 -0.3417 -0.3417 11.1871 11.1871 11.7348 11.7348 12.0438 12.0438 14.1435 14.1435 14.3609 14.3609 17.7201 17.7201 17.7306 17.7306 k = 0.0864 0.0864 0.0864 ( 1361 PWs) bands (ev): -27.4924 -27.4924 -8.7887 -8.7887 -8.4260 -8.4260 -8.4079 -8.4079 -0.3015 -0.3015 11.0981 11.0981 11.6463 11.6463 11.9429 11.9429 14.2435 14.2435 14.4569 14.4569 17.7162 17.7162 17.7315 17.7315 k = 0.0926 0.0926 0.0926 ( 1370 PWs) bands (ev): -27.4912 -27.4912 -8.7928 -8.7928 -8.4313 -8.4313 -8.4111 -8.4111 -0.2589 -0.2589 11.0096 11.0096 11.5589 11.5589 11.8416 11.8416 14.3416 14.3416 14.5497 14.5497 17.7140 17.7140 17.7347 17.7347 k = 0.0988 0.0988 0.0988 ( 1376 PWs) bands (ev): -27.4900 -27.4900 -8.7971 -8.7971 -8.4369 -8.4369 -8.4144 -8.4144 -0.2140 -0.2140 10.9218 10.9218 11.4726 11.4726 11.7406 11.7406 14.4374 14.4374 14.6392 14.6392 17.7141 17.7141 17.7406 17.7406 k = 0.1049 0.1049 0.1049 ( 1376 PWs) bands (ev): -27.4886 -27.4886 -8.8015 -8.8015 -8.4426 -8.4426 -8.4179 -8.4179 -0.1669 -0.1669 10.8349 10.8349 11.3873 11.3873 11.6404 11.6404 14.5303 14.5303 14.7246 14.7246 17.7168 17.7168 17.7498 17.7498 k = 0.1111 0.1111 0.1111 ( 1370 PWs) bands (ev): -27.4872 -27.4872 -8.8060 -8.8060 -8.4483 -8.4483 -8.4215 -8.4215 -0.1177 -0.1177 10.7489 10.7489 11.3031 11.3031 11.5415 11.5415 14.6196 14.6196 14.8056 14.8056 17.7227 17.7227 17.7628 17.7628 k = 0.1173 0.1173 0.1173 ( 1373 PWs) bands (ev): -27.4858 -27.4858 -8.8108 -8.8108 -8.4543 -8.4543 -8.4253 -8.4253 -0.0666 -0.0666 10.6638 10.6638 11.2199 11.2199 11.4444 11.4444 14.7049 14.7049 14.8816 14.8816 17.7322 17.7322 17.7800 17.7800 k = 0.1235 0.1235 0.1235 ( 1367 PWs) bands (ev): -27.4842 -27.4842 -8.8156 -8.8156 -8.4603 -8.4603 -8.4293 -8.4293 -0.0138 -0.0138 10.5799 10.5799 11.1376 11.1376 11.3493 11.3493 14.7856 14.7856 14.9522 14.9522 17.7459 17.7459 17.8018 17.8018 k = 0.1296 0.1296 0.1296 ( 1367 PWs) bands (ev): -27.4827 -27.4827 -8.8206 -8.8206 -8.4664 -8.4664 -8.4334 -8.4334 0.0408 0.0408 10.4971 10.4971 11.0563 11.0563 11.2566 11.2566 14.8612 14.8612 15.0172 15.0172 17.7642 17.7642 17.8285 17.8285 k = 0.1358 0.1358 0.1358 ( 1373 PWs) bands (ev): -27.4810 -27.4810 -8.8257 -8.8257 -8.4726 -8.4726 -8.4377 -8.4377 0.0969 0.0969 10.4156 10.4156 10.9758 10.9758 11.1665 11.1665 14.9314 14.9314 15.0761 15.0761 17.7874 17.7874 17.8605 17.8605 k = 0.1420 0.1420 0.1420 ( 1373 PWs) bands (ev): -27.4793 -27.4793 -8.8309 -8.8309 -8.4789 -8.4789 -8.4420 -8.4420 0.1544 0.1544 10.3353 10.3353 10.8961 10.8961 11.0793 11.0793 14.9957 14.9957 15.1290 15.1290 17.8159 17.8159 17.8978 17.8978 k = 0.1481 0.1481 0.1481 ( 1379 PWs) bands (ev): -27.4776 -27.4776 -8.8362 -8.8362 -8.4852 -8.4852 -8.4465 -8.4465 0.2132 0.2132 10.2563 10.2563 10.8172 10.8172 10.9951 10.9951 15.0541 15.0541 15.1757 15.1757 17.8499 17.8499 17.9405 17.9405 k = 0.1543 0.1543 0.1543 ( 1376 PWs) bands (ev): -27.4758 -27.4758 -8.8414 -8.8414 -8.4914 -8.4914 -8.4511 -8.4511 0.2732 0.2732 10.1786 10.1786 10.7391 10.7391 10.9142 10.9142 15.1064 15.1064 15.2166 15.2166 17.8894 17.8894 17.9885 17.9885 k = 0.1605 0.1605 0.1605 ( 1376 PWs) bands (ev): -27.4740 -27.4740 -8.8468 -8.8468 -8.4976 -8.4976 -8.4558 -8.4558 0.3342 0.3342 10.1022 10.1022 10.6617 10.6617 10.8366 10.8366 15.1527 15.1527 15.2516 15.2516 17.9342 17.9342 18.0414 18.0414 k = 0.1667 0.1667 0.1667 ( 1376 PWs) bands (ev): -27.4721 -27.4721 -8.8522 -8.8522 -8.5038 -8.5038 -8.4605 -8.4605 0.3960 0.3960 10.0271 10.0271 10.5849 10.5849 10.7625 10.7625 15.1932 15.1932 15.2812 15.2812 17.9842 17.9842 18.0990 18.0990 k = 0.1728 0.1728 0.1728 ( 1376 PWs) bands (ev): -27.4702 -27.4702 -8.8575 -8.8575 -8.5100 -8.5100 -8.4654 -8.4654 0.4587 0.4587 9.9533 9.9533 10.5088 10.5088 10.6921 10.6921 15.2280 15.2280 15.3058 15.3058 18.0388 18.0388 18.1607 18.1607 k = 0.1790 0.1790 0.1790 ( 1376 PWs) bands (ev): -27.4682 -27.4682 -8.8629 -8.8629 -8.5161 -8.5161 -8.4703 -8.4703 0.5220 0.5220 9.8806 9.8806 10.4333 10.4333 10.6255 10.6255 15.2577 15.2577 15.3260 15.3260 18.0974 18.0974 18.2259 18.2259 k = 0.1852 0.1852 0.1852 ( 1373 PWs) bands (ev): -27.4662 -27.4662 -8.8682 -8.8682 -8.5220 -8.5220 -8.4752 -8.4752 0.5859 0.5859 9.8091 9.8091 10.3583 10.3583 10.5627 10.5627 15.2828 15.2828 15.3422 15.3422 18.1584 18.1584 18.2942 18.2942 k = 0.1914 0.1914 0.1914 ( 1373 PWs) bands (ev): -27.4642 -27.4642 -8.8735 -8.8735 -8.5280 -8.5280 -8.4803 -8.4803 0.6502 0.6502 9.7385 9.7385 10.2839 10.2839 10.5039 10.5039 15.3036 15.3036 15.3551 15.3551 18.2128 18.2128 18.2771 18.2771 k = 0.1975 0.1975 0.1975 ( 1373 PWs) bands (ev): -27.4622 -27.4622 -8.8788 -8.8788 -8.5338 -8.5338 -8.4853 -8.4853 0.7149 0.7149 9.6689 9.6689 10.2099 10.2099 10.4491 10.4491 15.3209 15.3209 15.3652 15.3652 18.2012 18.2012 18.3094 18.3094 k = 0.2037 0.2037 0.2037 ( 1379 PWs) bands (ev): -27.4601 -27.4601 -8.8840 -8.8840 -8.5395 -8.5395 -8.4905 -8.4905 0.7798 0.7798 9.6001 9.6001 10.1365 10.1365 10.3983 10.3983 15.3351 15.3351 15.3730 15.3730 18.1442 18.1442 18.3760 18.3760 k = 0.2099 0.2099 0.2099 ( 1376 PWs) bands (ev): -27.4580 -27.4580 -8.8891 -8.8891 -8.5450 -8.5450 -8.4956 -8.4956 0.8449 0.8449 9.5320 9.5320 10.0636 10.0636 10.3516 10.3516 15.3470 15.3470 15.3792 15.3792 18.0698 18.0698 18.4474 18.4474 k = 0.2160 0.2160 0.2160 ( 1376 PWs) bands (ev): -27.4560 -27.4560 -8.8942 -8.8942 -8.5505 -8.5505 -8.5008 -8.5008 0.9101 0.9101 9.4646 9.4646 9.9911 9.9911 10.3089 10.3089 15.3569 15.3569 15.3843 15.3843 17.9801 17.9801 18.5204 18.5204 k = 0.2222 0.2222 0.2222 ( 1382 PWs) bands (ev): -27.4539 -27.4539 -8.8992 -8.8992 -8.5558 -8.5558 -8.5060 -8.5060 0.9753 0.9753 9.3976 9.3976 9.9192 9.9192 10.2701 10.2701 15.3654 15.3654 15.3886 15.3886 17.8758 17.8758 18.5939 18.5939 k = 0.2284 0.2284 0.2284 ( 1382 PWs) bands (ev): -27.4518 -27.4518 -8.9041 -8.9041 -8.5610 -8.5610 -8.5111 -8.5111 1.0405 1.0405 9.3311 9.3311 9.8478 9.8478 10.2351 10.2351 15.3731 15.3731 15.3927 15.3927 17.7580 17.7580 18.6674 18.6674 k = 0.2346 0.2346 0.2346 ( 1382 PWs) bands (ev): -27.4496 -27.4496 -8.9088 -8.9088 -8.5660 -8.5660 -8.5162 -8.5162 1.1056 1.1056 9.2651 9.2651 9.7768 9.7768 10.2036 10.2036 15.3803 15.3803 15.3969 15.3969 17.6281 17.6281 18.7403 18.7403 k = 0.2407 0.2407 0.2407 ( 1382 PWs) bands (ev): -27.4475 -27.4475 -8.9135 -8.9135 -8.5709 -8.5709 -8.5214 -8.5214 1.1707 1.1707 9.1994 9.1994 9.7064 9.7064 10.1753 10.1753 15.3874 15.3874 15.4015 15.4015 17.4881 17.4881 18.8121 18.8121 k = 0.2469 0.2469 0.2469 ( 1388 PWs) bands (ev): -27.4454 -27.4454 -8.9181 -8.9181 -8.5756 -8.5756 -8.5265 -8.5265 1.2356 1.2356 9.1341 9.1341 9.6366 9.6366 10.1500 10.1500 15.3948 15.3948 15.4069 15.4069 17.3402 17.3402 18.8826 18.8826 k = 0.2531 0.2531 0.2531 ( 1394 PWs) bands (ev): -27.4433 -27.4433 -8.9226 -8.9226 -8.5801 -8.5801 -8.5316 -8.5316 1.3004 1.3004 9.0691 9.0691 9.5673 9.5673 10.1271 10.1271 15.4027 15.4027 15.4132 15.4132 17.1867 17.1867 18.9514 18.9514 k = 0.2593 0.2593 0.2593 ( 1394 PWs) bands (ev): -27.4412 -27.4412 -8.9269 -8.9269 -8.5845 -8.5845 -8.5366 -8.5366 1.3651 1.3651 9.0046 9.0046 9.4987 9.4987 10.1063 10.1063 15.4116 15.4116 15.4209 15.4209 17.0300 17.0300 19.0184 19.0184 k = 0.2654 0.2654 0.2654 ( 1394 PWs) bands (ev): -27.4392 -27.4392 -8.9310 -8.9310 -8.5887 -8.5887 -8.5416 -8.5416 1.4297 1.4297 8.9404 8.9404 9.4307 9.4307 10.0869 10.0869 15.4216 15.4216 15.4300 15.4300 16.8721 16.8721 19.0832 19.0832 k = 0.2716 0.2716 0.2716 ( 1400 PWs) bands (ev): -27.4371 -27.4371 -8.9352 -8.9352 -8.5927 -8.5927 -8.5465 -8.5465 1.4942 1.4942 8.8768 8.8768 9.3634 9.3634 10.0684 10.0684 15.4328 15.4328 15.4406 15.4406 16.7149 16.7149 19.1458 19.1459 k = 0.2778 0.2778 0.2778 ( 1394 PWs) bands (ev): -27.4350 -27.4350 -8.9390 -8.9390 -8.5965 -8.5965 -8.5513 -8.5513 1.5585 1.5585 8.8136 8.8136 9.2969 9.2969 10.0501 10.0501 15.4456 15.4456 15.4530 15.4530 16.5606 16.5606 19.2061 19.2061 k = 0.2840 0.2840 0.2840 ( 1394 PWs) bands (ev): -27.4330 -27.4330 -8.9429 -8.9429 -8.6001 -8.6001 -8.5561 -8.5561 1.6229 1.6229 8.7510 8.7510 9.2312 9.2312 10.0313 10.0313 15.4599 15.4599 15.4673 15.4673 16.4107 16.4107 19.2639 19.2639 k = 0.2901 0.2901 0.2901 ( 1388 PWs) bands (ev): -27.4310 -27.4310 -8.9465 -8.9465 -8.6036 -8.6036 -8.5607 -8.5607 1.6872 1.6872 8.6890 8.6890 9.1664 9.1664 10.0113 10.0113 15.4760 15.4760 15.4834 15.4834 16.2667 16.2667 19.3193 19.3193 k = 0.2963 0.2963 0.2963 ( 1385 PWs) bands (ev): -27.4290 -27.4290 -8.9500 -8.9500 -8.6068 -8.6068 -8.5653 -8.5653 1.7516 1.7516 8.6277 8.6277 9.1025 9.1025 9.9893 9.9893 15.4938 15.4938 15.5015 15.5015 16.1301 16.1301 19.3720 19.3720 k = 0.3025 0.3025 0.3025 ( 1385 PWs) bands (ev): -27.4271 -27.4271 -8.9535 -8.9535 -8.6099 -8.6099 -8.5698 -8.5698 1.8160 1.8160 8.5672 8.5672 9.0396 9.0396 9.9645 9.9645 15.5134 15.5134 15.5216 15.5216 16.0022 16.0022 19.4220 19.4220 k = 0.3086 0.3086 0.3086 ( 1397 PWs) bands (ev): -27.4252 -27.4252 -8.9569 -8.9569 -8.6130 -8.6130 -8.5743 -8.5743 1.8806 1.8806 8.5075 8.5075 8.9777 8.9777 9.9362 9.9362 15.5348 15.5348 15.5435 15.5435 15.8842 15.8842 19.4694 19.4694 k = 0.3148 0.3148 0.3148 ( 1397 PWs) bands (ev): -27.4233 -27.4233 -8.9601 -8.9601 -8.6158 -8.6158 -8.5787 -8.5787 1.9453 1.9453 8.4486 8.4486 8.9170 8.9170 9.9036 9.9036 15.5582 15.5582 15.5676 15.5676 15.7770 15.7770 19.5141 19.5141 k = 0.3210 0.3210 0.3210 ( 1397 PWs) bands (ev): -27.4215 -27.4215 -8.9631 -8.9631 -8.6184 -8.6184 -8.5829 -8.5829 2.0102 2.0102 8.3908 8.3908 8.8574 8.8574 9.8662 9.8662 15.5835 15.5835 15.5937 15.5937 15.6816 15.6816 19.5559 19.5559 k = 0.3272 0.3272 0.3272 ( 1403 PWs) bands (ev): -27.4197 -27.4197 -8.9661 -8.9661 -8.6209 -8.6209 -8.5870 -8.5870 2.0754 2.0754 8.3339 8.3339 8.7991 8.7991 9.8233 9.8233 15.5986 15.5986 15.6107 15.6107 15.6217 15.6217 19.5949 19.5949 k = 0.3333 0.3333 0.3333 ( 1409 PWs) bands (ev): -27.4180 -27.4180 -8.9690 -8.9690 -8.6232 -8.6232 -8.5910 -8.5910 2.1409 2.1409 8.2781 8.2781 8.7421 8.7421 9.7745 9.7745 15.5287 15.5287 15.6397 15.6397 15.6516 15.6516 19.6310 19.6311 k = 0.3395 0.3395 0.3395 ( 1403 PWs) bands (ev): -27.4163 -27.4163 -8.9717 -8.9717 -8.6253 -8.6253 -8.5949 -8.5949 2.2066 2.2066 8.2235 8.2235 8.6865 8.6865 9.7197 9.7197 15.4722 15.4722 15.6705 15.6705 15.6834 15.6834 19.6642 19.6642 k = 0.3457 0.3457 0.3457 ( 1397 PWs) bands (ev): -27.4146 -27.4146 -8.9743 -8.9743 -8.6273 -8.6273 -8.5986 -8.5986 2.2727 2.2727 8.1701 8.1701 8.6324 8.6324 9.6585 9.6585 15.4293 15.4293 15.7030 15.7030 15.7169 15.7169 19.6943 19.6943 k = 0.3519 0.3519 0.3519 ( 1397 PWs) bands (ev): -27.4130 -27.4130 -8.9768 -8.9768 -8.6292 -8.6292 -8.6022 -8.6022 2.3391 2.3391 8.1179 8.1179 8.5798 8.5798 9.5912 9.5912 15.3999 15.3999 15.7371 15.7371 15.7520 15.7520 19.7210 19.7210 k = 0.3580 0.3580 0.3580 ( 1385 PWs) bands (ev): -27.4114 -27.4114 -8.9790 -8.9790 -8.6307 -8.6307 -8.6056 -8.6056 2.4058 2.4058 8.0671 8.0671 8.5288 8.5288 9.5179 9.5179 15.3838 15.3838 15.7728 15.7728 15.7887 15.7887 19.7444 19.7444 k = 0.3642 0.3642 0.3642 ( 1391 PWs) bands (ev): -27.4099 -27.4099 -8.9814 -8.9814 -8.6324 -8.6324 -8.6090 -8.6090 2.4727 2.4727 8.0175 8.0175 8.4794 8.4794 9.4389 9.4389 15.3805 15.3805 15.8098 15.8098 15.8268 15.8268 19.7641 19.7641 k = 0.3704 0.3704 0.3704 ( 1394 PWs) bands (ev): -27.4085 -27.4085 -8.9836 -8.9836 -8.6339 -8.6339 -8.6122 -8.6122 2.5399 2.5399 7.9694 7.9694 8.4318 8.4318 9.3549 9.3549 15.3895 15.3895 15.8481 15.8481 15.8661 15.8661 19.7800 19.7800 k = 0.3765 0.3765 0.3765 ( 1397 PWs) bands (ev): -27.4071 -27.4071 -8.9856 -8.9856 -8.6353 -8.6353 -8.6153 -8.6153 2.6072 2.6072 7.9226 7.9226 8.3859 8.3859 9.2665 9.2665 15.4100 15.4100 15.8875 15.8875 15.9065 15.9065 19.7920 19.7920 k = 0.3827 0.3827 0.3827 ( 1385 PWs) bands (ev): -27.4057 -27.4057 -8.9875 -8.9875 -8.6365 -8.6365 -8.6181 -8.6181 2.6746 2.6746 7.8773 7.8773 8.3419 8.3419 9.1744 9.1744 15.4413 15.4413 15.9279 15.9279 15.9479 15.9479 19.7998 19.7998 k = 0.3889 0.3889 0.3889 ( 1385 PWs) bands (ev): -27.4045 -27.4045 -8.9893 -8.9893 -8.6376 -8.6376 -8.6209 -8.6209 2.7419 2.7419 7.8334 7.8334 8.2998 8.2998 9.0795 9.0795 15.4823 15.4823 15.9690 15.9690 15.9900 15.9900 19.8030 19.8030 k = 0.3951 0.3951 0.3951 ( 1385 PWs) bands (ev): -27.4033 -27.4033 -8.9911 -8.9911 -8.6386 -8.6386 -8.6236 -8.6236 2.8089 2.8089 7.7909 7.7909 8.2596 8.2596 8.9826 8.9826 15.5321 15.5321 16.0106 16.0106 16.0326 16.0326 19.8016 19.8017 k = 0.4012 0.4012 0.4012 ( 1385 PWs) bands (ev): -27.4021 -27.4021 -8.9927 -8.9927 -8.6396 -8.6396 -8.6261 -8.6261 2.8756 2.8756 7.7498 7.7498 8.2214 8.2214 8.8848 8.8848 15.5896 15.5896 16.0526 16.0526 16.0754 16.0754 19.7956 19.7956 k = 0.4074 0.4074 0.4074 ( 1385 PWs) bands (ev): -27.4010 -27.4010 -8.9943 -8.9943 -8.6404 -8.6404 -8.6284 -8.6284 2.9416 2.9416 7.7102 7.7102 8.1853 8.1853 8.7869 8.7869 15.6536 15.6536 16.0946 16.0946 16.1183 16.1183 19.7848 19.7849 k = 0.4136 0.4136 0.4136 ( 1385 PWs) bands (ev): -27.4000 -27.4000 -8.9957 -8.9957 -8.6412 -8.6412 -8.6306 -8.6306 3.0066 3.0066 7.6719 7.6719 8.1513 8.1513 8.6900 8.6900 15.7229 15.7229 16.1365 16.1365 16.1610 16.1610 19.7697 19.7699 k = 0.4198 0.4198 0.4198 ( 1385 PWs) bands (ev): -27.3991 -27.3991 -8.9970 -8.9970 -8.6419 -8.6419 -8.6327 -8.6327 3.0704 3.0704 7.6349 7.6349 8.1194 8.1194 8.5952 8.5952 15.7964 15.7964 16.1778 16.1778 16.2031 16.2031 19.7504 19.7504 k = 0.4259 0.4259 0.4259 ( 1388 PWs) bands (ev): -27.3982 -27.3982 -8.9983 -8.9983 -8.6425 -8.6425 -8.6346 -8.6346 3.1326 3.1326 7.5993 7.5993 8.0898 8.0898 8.5033 8.5033 15.8728 15.8728 16.2184 16.2184 16.2443 16.2443 19.7275 19.7275 k = 0.4321 0.4321 0.4321 ( 1388 PWs) bands (ev): -27.3974 -27.3974 -8.9994 -8.9994 -8.6431 -8.6431 -8.6364 -8.6364 3.1928 3.1928 7.5648 7.5648 8.0623 8.0623 8.4154 8.4154 15.9508 15.9508 16.2578 16.2578 16.2843 16.2843 19.7018 19.7023 k = 0.4383 0.4383 0.4383 ( 1388 PWs) bands (ev): -27.3966 -27.3966 -9.0005 -9.0005 -8.6436 -8.6436 -8.6380 -8.6380 3.2505 3.2505 7.5317 7.5317 8.0371 8.0371 8.3325 8.3325 16.0290 16.0290 16.2958 16.2958 16.3227 16.3227 19.6741 19.6748 k = 0.4444 0.4444 0.4444 ( 1382 PWs) bands (ev): -27.3959 -27.3959 -9.0014 -9.0014 -8.6440 -8.6440 -8.6394 -8.6394 3.3053 3.3053 7.4999 7.4999 8.0142 8.0142 8.2555 8.2555 16.1060 16.1060 16.3320 16.3320 16.3592 16.3592 19.6454 19.6457 k = 0.4506 0.4506 0.4506 ( 1379 PWs) bands (ev): -27.3953 -27.3953 -9.0022 -9.0022 -8.6443 -8.6443 -8.6407 -8.6407 3.3565 3.3565 7.4695 7.4695 7.9937 7.9937 8.1852 8.1852 16.1803 16.1803 16.3660 16.3660 16.3933 16.3933 19.6166 19.6174 k = 0.4568 0.4568 0.4568 ( 1373 PWs) bands (ev): -27.3948 -27.3948 -9.0029 -9.0029 -8.6445 -8.6445 -8.6418 -8.6418 3.4037 3.4037 7.4408 7.4408 7.9755 7.9755 8.1223 8.1223 16.2505 16.2505 16.3975 16.3975 16.4247 16.4247 19.5884 19.5886 k = 0.4630 0.4630 0.4630 ( 1376 PWs) bands (ev): -27.3943 -27.3943 -9.0035 -9.0035 -8.6449 -8.6449 -8.6428 -8.6428 3.4461 3.4461 7.4141 7.4141 7.9596 7.9596 8.0674 8.0674 16.3147 16.3147 16.4264 16.4264 16.4529 16.4529 19.5619 19.5620 k = 0.4691 0.4691 0.4691 ( 1376 PWs) bands (ev): -27.3939 -27.3939 -9.0041 -9.0041 -8.6451 -8.6451 -8.6437 -8.6437 3.4833 3.4833 7.3899 7.3899 7.9462 7.9462 8.0208 8.0208 16.3712 16.3712 16.4525 16.4525 16.4776 16.4776 19.5379 19.5379 k = 0.4753 0.4753 0.4753 ( 1376 PWs) bands (ev): -27.3936 -27.3936 -9.0045 -9.0045 -8.6453 -8.6453 -8.6444 -8.6444 3.5147 3.5147 7.3688 7.3688 7.9352 7.9352 7.9827 7.9827 16.4179 16.4179 16.4763 16.4763 16.4983 16.4983 19.5172 19.5173 k = 0.4815 0.4815 0.4815 ( 1376 PWs) bands (ev): -27.3934 -27.3934 -9.0049 -9.0049 -8.6454 -8.6454 -8.6449 -8.6449 3.5397 3.5397 7.3515 7.3515 7.9266 7.9266 7.9532 7.9532 16.4525 16.4525 16.4983 16.4983 16.5148 16.5148 19.5005 19.5005 k = 0.4877 0.4877 0.4877 ( 1376 PWs) bands (ev): -27.3932 -27.3932 -9.0051 -9.0051 -8.6455 -8.6455 -8.6453 -8.6453 3.5579 3.5579 7.3386 7.3386 7.9205 7.9205 7.9323 7.9323 16.4745 16.4745 16.5179 16.5179 16.5268 16.5268 19.4882 19.4882 k = 0.4938 0.4938 0.4938 ( 1376 PWs) bands (ev): -27.3931 -27.3931 -9.0052 -9.0052 -8.6456 -8.6456 -8.6455 -8.6455 3.5689 3.5689 7.3307 7.3307 7.9168 7.9168 7.9197 7.9197 16.4861 16.4861 16.5316 16.5316 16.5341 16.5341 19.4807 19.4807 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -27.3930 -27.3930 -9.0053 -9.0053 -8.6456 -8.6456 -8.6456 -8.6456 3.5726 3.5726 7.3280 7.3280 7.9156 7.9156 7.9156 7.9156 16.4898 16.4898 16.5365 16.5365 16.5365 16.5365 19.4781 19.4781 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -27.3930 -27.3930 -9.0053 -9.0053 -8.6456 -8.6456 -8.6456 -8.6456 3.5726 3.5726 7.3280 7.3280 7.9156 7.9156 7.9156 7.9156 16.4898 16.4898 16.5365 16.5365 16.5365 16.5365 19.4781 19.4781 k = 0.4924 0.5000 0.4924 ( 1376 PWs) bands (ev): -27.3931 -27.3931 -9.0052 -9.0052 -8.6456 -8.6456 -8.6454 -8.6454 3.5689 3.5689 7.3307 7.3307 7.9167 7.9167 7.9199 7.9199 16.4861 16.4861 16.5312 16.5312 16.5345 16.5345 19.4812 19.4820 k = 0.4848 0.5000 0.4848 ( 1376 PWs) bands (ev): -27.3932 -27.3932 -9.0051 -9.0051 -8.6457 -8.6457 -8.6450 -8.6450 3.5578 3.5578 7.3387 7.3387 7.9199 7.9199 7.9330 7.9330 16.4736 16.4736 16.5167 16.5167 16.5287 16.5287 19.4828 19.4828 k = 0.4773 0.5000 0.4773 ( 1376 PWs) bands (ev): -27.3934 -27.3934 -9.0049 -9.0049 -8.6459 -8.6459 -8.6444 -8.6444 3.5395 3.5395 7.3515 7.3515 7.9253 7.9253 7.9549 7.9549 16.4489 16.4489 16.4964 16.4964 16.5201 16.5201 19.4881 19.4881 k = 0.4697 0.5000 0.4697 ( 1376 PWs) bands (ev): -27.3936 -27.3936 -9.0045 -9.0045 -8.6462 -8.6462 -8.6434 -8.6434 3.5145 3.5145 7.3686 7.3686 7.9328 7.9328 7.9859 7.9859 16.4095 16.4095 16.4731 16.4731 16.5094 16.5094 19.4949 19.4949 k = 0.4621 0.5000 0.4621 ( 1376 PWs) bands (ev): -27.3939 -27.3939 -9.0041 -9.0041 -8.6465 -8.6465 -8.6422 -8.6422 3.4830 3.4830 7.3892 7.3892 7.9425 7.9425 8.0261 8.0261 16.3571 16.3571 16.4463 16.4463 16.4973 16.4973 19.5024 19.5024 k = 0.4545 0.5000 0.4545 ( 1376 PWs) bands (ev): -27.3943 -27.3943 -9.0036 -9.0036 -8.6470 -8.6470 -8.6407 -8.6407 3.4458 3.4458 7.4125 7.4125 7.9543 7.9543 8.0756 8.0756 16.2943 16.2943 16.4153 16.4153 16.4838 16.4838 19.5101 19.5101 k = 0.4470 0.5000 0.4470 ( 1376 PWs) bands (ev): -27.3948 -27.3948 -9.0030 -9.0030 -8.6474 -8.6474 -8.6389 -8.6389 3.4033 3.4033 7.4377 7.4377 7.9683 7.9683 8.1345 8.1345 16.2231 16.2231 16.3801 16.3801 16.4689 16.4689 19.5175 19.5175 k = 0.4394 0.5000 0.4394 ( 1382 PWs) bands (ev): -27.3953 -27.3953 -9.0023 -9.0023 -8.6480 -8.6480 -8.6369 -8.6369 3.3563 3.3563 7.4642 7.4642 7.9843 7.9843 8.2024 8.2024 16.1454 16.1454 16.3408 16.3408 16.4526 16.4526 19.5240 19.5240 k = 0.4318 0.5000 0.4318 ( 1382 PWs) bands (ev): -27.3959 -27.3959 -9.0016 -9.0016 -8.6486 -8.6486 -8.6346 -8.6346 3.3052 3.3052 7.4914 7.4914 8.0026 8.0026 8.2791 8.2791 16.0628 16.0628 16.2981 16.2981 16.4352 16.4352 19.5293 19.5293 k = 0.4242 0.5000 0.4242 ( 1382 PWs) bands (ev): -27.3966 -27.3966 -9.0008 -9.0008 -8.6491 -8.6491 -8.6320 -8.6320 3.2508 3.2508 7.5190 7.5190 8.0230 8.0230 8.3640 8.3640 15.9767 15.9767 16.2523 16.2523 16.4168 16.4168 19.5332 19.5332 k = 0.4167 0.5000 0.4167 ( 1382 PWs) bands (ev): -27.3973 -27.3973 -9.0000 -9.0000 -8.6498 -8.6498 -8.6292 -8.6292 3.1936 3.1936 7.5464 7.5464 8.0456 8.0456 8.4566 8.4566 15.8885 15.8885 16.2038 16.2038 16.3975 16.3975 19.5355 19.5355 k = 0.4091 0.5000 0.4091 ( 1390 PWs) bands (ev): -27.3982 -27.3982 -8.9991 -8.9991 -8.6505 -8.6505 -8.6261 -8.6261 3.1341 3.1341 7.5735 7.5735 8.0706 8.0706 8.5561 8.5561 15.7994 15.7994 16.1530 16.1530 16.3777 16.3777 19.5361 19.5361 k = 0.4015 0.5000 0.4015 ( 1386 PWs) bands (ev): -27.3990 -27.3990 -8.9982 -8.9982 -8.6511 -8.6511 -8.6226 -8.6226 3.0729 3.0729 7.5999 7.5999 8.0980 8.0980 8.6618 8.6618 15.7106 15.7106 16.1004 16.1004 16.3575 16.3575 19.5350 19.5350 k = 0.3939 0.5000 0.3939 ( 1386 PWs) bands (ev): -27.4000 -27.4000 -8.9972 -8.9972 -8.6518 -8.6518 -8.6190 -8.6190 3.0104 3.0104 7.6252 7.6252 8.1280 8.1280 8.7730 8.7730 15.6231 15.6231 16.0462 16.0462 16.3373 16.3373 19.5323 19.5323 k = 0.3864 0.5000 0.3864 ( 1386 PWs) bands (ev): -27.4009 -27.4009 -8.9963 -8.9963 -8.6524 -8.6524 -8.6151 -8.6151 2.9470 2.9470 7.6492 7.6492 8.1606 8.1606 8.8891 8.8891 15.5380 15.5380 15.9909 15.9909 16.3174 16.3174 19.5279 19.5279 k = 0.3788 0.5000 0.3788 ( 1386 PWs) bands (ev): -27.4020 -27.4020 -8.9954 -8.9954 -8.6530 -8.6530 -8.6109 -8.6109 2.8832 2.8832 7.6715 7.6715 8.1960 8.1960 9.0092 9.0092 15.4560 15.4560 15.9347 15.9347 16.2980 16.2980 19.5219 19.5219 k = 0.3712 0.5000 0.3712 ( 1386 PWs) bands (ev): -27.4031 -27.4031 -8.9945 -8.9945 -8.6535 -8.6535 -8.6065 -8.6065 2.8191 2.8191 7.6917 7.6917 8.2345 8.2345 9.1328 9.1328 15.3781 15.3781 15.8778 15.8778 16.2795 16.2795 19.5145 19.5145 k = 0.3636 0.5000 0.3636 ( 1390 PWs) bands (ev): -27.4042 -27.4042 -8.9936 -8.9936 -8.6539 -8.6539 -8.6018 -8.6018 2.7552 2.7552 7.7094 7.7094 8.2760 8.2760 9.2593 9.2593 15.3049 15.3049 15.8205 15.8205 16.2623 16.2623 19.5056 19.5056 k = 0.3561 0.5000 0.3561 ( 1390 PWs) bands (ev): -27.4055 -27.4055 -8.9928 -8.9928 -8.6543 -8.6543 -8.5969 -8.5969 2.6917 2.6917 7.7243 7.7243 8.3208 8.3208 9.3880 9.3880 15.2373 15.2373 15.7630 15.7630 16.2465 16.2465 19.4954 19.4954 k = 0.3485 0.5000 0.3485 ( 1390 PWs) bands (ev): -27.4067 -27.4067 -8.9921 -8.9921 -8.6545 -8.6545 -8.5917 -8.5917 2.6288 2.6288 7.7360 7.7360 8.3689 8.3689 9.5184 9.5184 15.1758 15.1758 15.7056 15.7056 16.2327 16.2327 19.4840 19.4840 k = 0.3409 0.5000 0.3409 ( 1392 PWs) bands (ev): -27.4080 -27.4080 -8.9915 -8.9915 -8.6546 -8.6546 -8.5863 -8.5863 2.5668 2.5668 7.7443 7.7443 8.4203 8.4203 9.6498 9.6498 15.1209 15.1209 15.6483 15.6483 16.2211 16.2211 19.4714 19.4714 k = 0.3333 0.5000 0.3333 ( 1388 PWs) bands (ev): -27.4094 -27.4094 -8.9910 -8.9910 -8.6545 -8.6545 -8.5807 -8.5807 2.5058 2.5058 7.7489 7.7489 8.4750 8.4750 9.7817 9.7817 15.0734 15.0734 15.5913 15.5913 16.2121 16.2121 19.4577 19.4577 k = 0.3258 0.5000 0.3258 ( 1392 PWs) bands (ev): -27.4107 -27.4107 -8.9906 -8.9906 -8.6543 -8.6543 -8.5749 -8.5749 2.4459 2.4459 7.7497 7.7497 8.5331 8.5331 9.9136 9.9136 15.0335 15.0335 15.5348 15.5348 16.2062 16.2062 19.4430 19.4430 k = 0.3182 0.5000 0.3182 ( 1400 PWs) bands (ev): -27.4122 -27.4122 -8.9904 -8.9904 -8.6539 -8.6539 -8.5689 -8.5689 2.3873 2.3873 7.7464 7.7464 8.5944 8.5944 10.0448 10.0448 15.0018 15.0018 15.4788 15.4788 16.2036 16.2036 19.4272 19.4272 k = 0.3106 0.5000 0.3106 ( 1392 PWs) bands (ev): -27.4136 -27.4136 -8.9903 -8.9903 -8.6532 -8.6532 -8.5625 -8.5625 2.3301 2.3301 7.7390 7.7390 8.6588 8.6588 10.1750 10.1750 14.9785 14.9785 15.4236 15.4236 16.2049 16.2049 19.4107 19.4107 k = 0.3030 0.5000 0.3030 ( 1396 PWs) bands (ev): -27.4151 -27.4151 -8.9904 -8.9904 -8.6523 -8.6523 -8.5561 -8.5561 2.2744 2.2744 7.7274 7.7274 8.7264 8.7264 10.3034 10.3034 14.9638 14.9638 15.3691 15.3691 16.2103 16.2103 19.3933 19.3933 k = 0.2955 0.5000 0.2955 ( 1396 PWs) bands (ev): -27.4167 -27.4167 -8.9908 -8.9908 -8.6512 -8.6512 -8.5495 -8.5495 2.2203 2.2203 7.7117 7.7117 8.7969 8.7969 10.4296 10.4296 14.9581 14.9581 15.3155 15.3155 16.2203 16.2203 19.3753 19.3753 k = 0.2879 0.5000 0.2879 ( 1386 PWs) bands (ev): -27.4182 -27.4182 -8.9912 -8.9912 -8.6497 -8.6497 -8.5427 -8.5427 2.1678 2.1678 7.6918 7.6918 8.8703 8.8703 10.5530 10.5530 14.9614 14.9614 15.2629 15.2629 16.2353 16.2353 19.3567 19.3567 k = 0.2803 0.5000 0.2803 ( 1386 PWs) bands (ev): -27.4198 -27.4198 -8.9919 -8.9919 -8.6481 -8.6481 -8.5357 -8.5357 2.1170 2.1170 7.6679 7.6679 8.9465 8.9465 10.6732 10.6732 14.9738 14.9738 15.2112 15.2112 16.2557 16.2557 19.3374 19.3374 k = 0.2727 0.5000 0.2727 ( 1382 PWs) bands (ev): -27.4214 -27.4214 -8.9928 -8.9928 -8.6461 -8.6461 -8.5286 -8.5286 2.0680 2.0680 7.6401 7.6401 9.0254 9.0254 10.7896 10.7896 14.9952 14.9952 15.1607 15.1607 16.2818 16.2818 19.3177 19.3177 k = 0.2652 0.5000 0.2652 ( 1382 PWs) bands (ev): -27.4230 -27.4230 -8.9940 -8.9940 -8.6439 -8.6439 -8.5214 -8.5214 2.0207 2.0207 7.6084 7.6084 9.1068 9.1068 10.9017 10.9017 15.0257 15.0257 15.1112 15.1112 16.3140 16.3140 19.2976 19.2976 k = 0.2576 0.5000 0.2576 ( 1378 PWs) bands (ev): -27.4246 -27.4246 -8.9954 -8.9954 -8.6414 -8.6414 -8.5141 -8.5141 1.9752 1.9752 7.5733 7.5733 9.1907 9.1907 11.0092 11.0092 15.0630 15.0630 15.0651 15.0651 16.3526 16.3526 19.2772 19.2772 k = 0.2500 0.5000 0.2500 ( 1378 PWs) bands (ev): -27.4262 -27.4262 -8.9971 -8.9971 -8.6386 -8.6386 -8.5067 -8.5067 1.9315 1.9315 7.5347 7.5347 9.2769 9.2769 11.1117 11.1117 15.0160 15.0160 15.1131 15.1131 16.3978 16.3978 19.2565 19.2565 k = 0.2424 0.5000 0.2424 ( 1382 PWs) bands (ev): -27.4279 -27.4279 -8.9989 -8.9989 -8.6356 -8.6356 -8.4992 -8.4992 1.8896 1.8896 7.4932 7.4932 9.3654 9.3654 11.2087 11.2087 14.9702 14.9702 15.1695 15.1695 16.4499 16.4499 19.2357 19.2357 k = 0.2348 0.5000 0.2348 ( 1386 PWs) bands (ev): -27.4295 -27.4295 -9.0011 -9.0011 -8.6323 -8.6323 -8.4917 -8.4917 1.8495 1.8495 7.4488 7.4488 9.4559 9.4559 11.3001 11.3001 14.9256 14.9256 15.2341 15.2341 16.5089 16.5089 19.2147 19.2147 k = 0.2273 0.5000 0.2273 ( 1380 PWs) bands (ev): -27.4311 -27.4311 -9.0033 -9.0033 -8.6286 -8.6286 -8.4841 -8.4841 1.8113 1.8113 7.4020 7.4020 9.5484 9.5484 11.3857 11.3857 14.8825 14.8825 15.3066 15.3066 16.5750 16.5750 19.1937 19.1937 k = 0.2197 0.5000 0.2197 ( 1380 PWs) bands (ev): -27.4328 -27.4328 -9.0058 -9.0058 -8.6248 -8.6248 -8.4765 -8.4765 1.7748 1.7748 7.3530 7.3530 9.6428 9.6428 11.4652 11.4652 14.8406 14.8406 15.3865 15.3865 16.6482 16.6482 19.1729 19.1729 k = 0.2121 0.5000 0.2121 ( 1372 PWs) bands (ev): -27.4344 -27.4344 -9.0084 -9.0084 -8.6207 -8.6207 -8.4688 -8.4688 1.7400 1.7400 7.3022 7.3022 9.7389 9.7389 11.5388 11.5388 14.8002 14.8002 15.4734 15.4734 16.7284 16.7284 19.1522 19.1522 k = 0.2045 0.5000 0.2045 ( 1374 PWs) bands (ev): -27.4360 -27.4360 -9.0113 -9.0113 -8.6165 -8.6165 -8.4611 -8.4611 1.7070 1.7070 7.2499 7.2499 9.8365 9.8365 11.6063 11.6063 14.7612 14.7612 15.5669 15.5669 16.8153 16.8153 19.1318 19.1318 k = 0.1970 0.5000 0.1970 ( 1378 PWs) bands (ev): -27.4376 -27.4376 -9.0143 -9.0143 -8.6121 -8.6121 -8.4536 -8.4536 1.6758 1.6758 7.1964 7.1964 9.9354 9.9354 11.6679 11.6679 14.7235 14.7235 15.6666 15.6666 16.9088 16.9088 19.1115 19.1115 k = 0.1894 0.5000 0.1894 ( 1378 PWs) bands (ev): -27.4392 -27.4392 -9.0175 -9.0175 -8.6076 -8.6076 -8.4460 -8.4460 1.6462 1.6462 7.1421 7.1421 10.0356 10.0356 11.7238 11.7238 14.6872 14.6872 15.7719 15.7719 17.0085 17.0085 19.0918 19.0918 k = 0.1818 0.5000 0.1818 ( 1378 PWs) bands (ev): -27.4407 -27.4407 -9.0207 -9.0207 -8.6029 -8.6029 -8.4385 -8.4385 1.6182 1.6182 7.0874 7.0874 10.1367 10.1367 11.7742 11.7742 14.6524 14.6524 15.8823 15.8823 17.1140 17.1140 19.0725 19.0725 k = 0.1742 0.5000 0.1742 ( 1390 PWs) bands (ev): -27.4422 -27.4422 -9.0241 -9.0241 -8.5982 -8.5982 -8.4312 -8.4312 1.5919 1.5919 7.0324 7.0324 10.2386 10.2386 11.8194 11.8194 14.6189 14.6189 15.9972 15.9972 17.2248 17.2248 19.0539 19.0539 k = 0.1667 0.5000 0.1667 ( 1394 PWs) bands (ev): -27.4437 -27.4437 -9.0275 -9.0275 -8.5934 -8.5934 -8.4239 -8.4239 1.5671 1.5671 6.9776 6.9776 10.3410 10.3410 11.8598 11.8598 14.5869 14.5869 16.1160 16.1160 17.3405 17.3405 19.0359 19.0359 k = 0.1591 0.5000 0.1591 ( 1390 PWs) bands (ev): -27.4452 -27.4452 -9.0309 -9.0309 -8.5885 -8.5885 -8.4167 -8.4167 1.5439 1.5439 6.9231 6.9231 10.4437 10.4437 11.8956 11.8956 14.5565 14.5565 16.2382 16.2382 17.4607 17.4607 19.0188 19.0188 k = 0.1515 0.5000 0.1515 ( 1386 PWs) bands (ev): -27.4465 -27.4465 -9.0344 -9.0344 -8.5836 -8.5836 -8.4096 -8.4096 1.5221 1.5221 6.8694 6.8694 10.5463 10.5463 11.9274 11.9274 14.5275 14.5275 16.3629 16.3629 17.5848 17.5848 19.0025 19.0025 k = 0.1439 0.5000 0.1439 ( 1386 PWs) bands (ev): -27.4479 -27.4479 -9.0378 -9.0378 -8.5788 -8.5788 -8.4028 -8.4028 1.5018 1.5018 6.8167 6.8167 10.6485 10.6485 11.9555 11.9555 14.4998 14.4998 16.4895 16.4895 17.7122 17.7122 18.9872 18.9872 k = 0.1364 0.5000 0.1364 ( 1386 PWs) bands (ev): -27.4492 -27.4492 -9.0412 -9.0412 -8.5740 -8.5740 -8.3961 -8.3961 1.4829 1.4829 6.7652 6.7652 10.7499 10.7499 11.9804 11.9804 14.4737 14.4737 16.6171 16.6171 17.8423 17.8423 18.9731 18.9731 k = 0.1288 0.5000 0.1288 ( 1390 PWs) bands (ev): -27.4505 -27.4505 -9.0446 -9.0446 -8.5693 -8.5693 -8.3896 -8.3896 1.4653 1.4653 6.7151 6.7151 10.8500 10.8500 12.0025 12.0025 14.4489 14.4489 16.7449 16.7449 17.9745 17.9745 18.9601 18.9601 k = 0.1212 0.5000 0.1212 ( 1388 PWs) bands (ev): -27.4517 -27.4517 -9.0479 -9.0479 -8.5646 -8.5646 -8.3834 -8.3834 1.4490 1.4490 6.6668 6.6668 10.9484 10.9484 12.0223 12.0223 14.4256 14.4256 16.8721 16.8721 18.1084 18.1084 18.9485 18.9486 k = 0.1136 0.5000 0.1136 ( 1392 PWs) bands (ev): -27.4529 -27.4529 -9.0511 -9.0511 -8.5602 -8.5602 -8.3774 -8.3774 1.4340 1.4340 6.6203 6.6203 11.0445 11.0445 12.0402 12.0402 14.4037 14.4037 16.9976 16.9976 18.2433 18.2433 18.9385 18.9385 k = 0.1061 0.5000 0.1061 ( 1380 PWs) bands (ev): -27.4539 -27.4539 -9.0541 -9.0541 -8.5558 -8.5558 -8.3716 -8.3716 1.4202 1.4202 6.5760 6.5760 11.1377 11.1377 12.0567 12.0567 14.3835 14.3835 17.1203 17.1203 18.3787 18.3787 18.9302 18.9302 k = 0.0985 0.5000 0.0985 ( 1380 PWs) bands (ev): -27.4550 -27.4550 -9.0571 -9.0571 -8.5516 -8.5516 -8.3662 -8.3662 1.4075 1.4075 6.5339 6.5339 11.2272 11.2272 12.0724 12.0724 14.3645 14.3645 17.2392 17.2392 18.5137 18.5137 18.9240 18.9240 k = 0.0909 0.5000 0.0909 ( 1388 PWs) bands (ev): -27.4559 -27.4559 -9.0599 -9.0599 -8.5478 -8.5478 -8.3611 -8.3611 1.3960 1.3960 6.4943 6.4943 11.3124 11.3124 12.0877 12.0877 14.3469 14.3469 17.3531 17.3531 18.6472 18.6472 18.9207 18.9207 k = 0.0833 0.5000 0.0833 ( 1388 PWs) bands (ev): -27.4568 -27.4568 -9.0626 -9.0626 -8.5441 -8.5441 -8.3563 -8.3563 1.3856 1.3856 6.4573 6.4573 11.3922 11.3922 12.1032 12.1032 14.3308 14.3308 17.4610 17.4610 18.7755 18.7755 18.9235 18.9235 k = 0.0758 0.5000 0.0758 ( 1400 PWs) bands (ev): -27.4577 -27.4577 -9.0652 -9.0652 -8.5407 -8.5407 -8.3520 -8.3520 1.3762 1.3762 6.4231 6.4231 11.4659 11.4659 12.1192 12.1192 14.3161 14.3161 17.5617 17.5617 18.8710 18.8710 18.9168 18.9168 k = 0.0682 0.5000 0.0682 ( 1400 PWs) bands (ev): -27.4585 -27.4585 -9.0675 -9.0675 -8.5376 -8.5376 -8.3479 -8.3479 1.3678 1.3678 6.3917 6.3917 11.5326 11.5326 12.1362 12.1362 14.3028 14.3028 17.6543 17.6543 18.8062 18.8062 18.8958 18.8958 k = 0.0606 0.5000 0.0606 ( 1400 PWs) bands (ev): -27.4591 -27.4591 -9.0696 -9.0696 -8.5347 -8.5347 -8.3442 -8.3442 1.3604 1.3604 6.3634 6.3634 11.5916 11.5916 12.1544 12.1544 14.2909 14.2909 17.7379 17.7379 18.7029 18.7029 18.9020 18.9020 k = 0.0530 0.5000 0.0530 ( 1400 PWs) bands (ev): -27.4597 -27.4597 -9.0714 -9.0714 -8.5321 -8.5321 -8.3409 -8.3409 1.3540 1.3540 6.3381 6.3381 11.6423 11.6423 12.1737 12.1737 14.2805 14.2805 17.8119 17.8119 18.6079 18.6079 18.9067 18.9067 k = 0.0455 0.5000 0.0455 ( 1404 PWs) bands (ev): -27.4603 -27.4603 -9.0731 -9.0731 -8.5299 -8.5299 -8.3380 -8.3380 1.3484 1.3484 6.3160 6.3160 11.6847 11.6847 12.1937 12.1937 14.2714 14.2714 17.8757 17.8757 18.5227 18.5227 18.9115 18.9115 k = 0.0379 0.5000 0.0379 ( 1398 PWs) bands (ev): -27.4607 -27.4607 -9.0745 -9.0745 -8.5279 -8.5279 -8.3355 -8.3355 1.3438 1.3438 6.2972 6.2972 11.7189 11.7189 12.2135 12.2135 14.2638 14.2638 17.9293 17.9293 18.4485 18.4485 18.9167 18.9167 k = 0.0303 0.5000 0.0303 ( 1398 PWs) bands (ev): -27.4611 -27.4611 -9.0756 -9.0756 -8.5263 -8.5263 -8.3335 -8.3335 1.3400 1.3400 6.2817 6.2817 11.7454 11.7454 12.2321 12.2321 14.2576 14.2576 17.9727 17.9727 18.3863 18.3863 18.9218 18.9218 k = 0.0227 0.5000 0.0227 ( 1406 PWs) bands (ev): -27.4614 -27.4614 -9.0766 -9.0766 -8.5251 -8.5251 -8.3320 -8.3320 1.3371 1.3371 6.2696 6.2696 11.7650 11.7650 12.2483 12.2483 14.2527 14.2527 18.0058 18.0058 18.3370 18.3370 18.9265 18.9265 k = 0.0152 0.5000 0.0152 ( 1406 PWs) bands (ev): -27.4616 -27.4616 -9.0772 -9.0772 -8.5242 -8.5242 -8.3309 -8.3309 1.3350 1.3350 6.2609 6.2609 11.7784 11.7784 12.2607 12.2607 14.2492 14.2492 18.0293 18.0293 18.3013 18.3013 18.9302 18.9302 k = 0.0076 0.5000 0.0076 ( 1406 PWs) bands (ev): -27.4617 -27.4617 -9.0776 -9.0776 -8.5237 -8.5237 -8.3302 -8.3302 1.3338 1.3338 6.2557 6.2557 11.7862 11.7862 12.2686 12.2686 14.2471 14.2471 18.0433 18.0433 18.2796 18.2796 18.9326 18.9326 k = 0.0000 0.5000-0.0000 ( 1406 PWs) bands (ev): -27.4618 -27.4618 -9.0778 -9.0778 -8.5235 -8.5235 -8.3299 -8.3299 1.3334 1.3334 6.2540 6.2540 11.7888 11.7888 12.2713 12.2713 14.2464 14.2464 18.0479 18.0479 18.2723 18.2723 18.9334 18.9334 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -27.4249 -27.4249 -9.0307 -9.0307 -8.7501 -8.7501 -8.3726 -8.3726 1.7834 1.7834 8.1200 8.1200 8.5384 8.5384 12.8262 12.8262 14.5337 14.5337 15.8806 15.8806 15.8900 15.8900 17.2932 17.2932 k = 0.5000 0.5000 0.0106 ( 1372 PWs) bands (ev): -27.4248 -27.4248 -9.0306 -9.0306 -8.7500 -8.7500 -8.3730 -8.3730 1.7847 1.7847 8.1193 8.1193 8.5377 8.5377 12.8289 12.8289 14.5132 14.5132 15.8809 15.8809 15.8904 15.8904 17.3123 17.3123 k = 0.5000 0.5000 0.0213 ( 1372 PWs) bands (ev): -27.4247 -27.4247 -9.0304 -9.0304 -8.7497 -8.7497 -8.3740 -8.3740 1.7885 1.7885 8.1172 8.1172 8.5356 8.5356 12.8370 12.8370 14.4536 14.4536 15.8821 15.8821 15.8915 15.8915 17.3680 17.3680 k = 0.5000 0.5000 0.0319 ( 1364 PWs) bands (ev): -27.4246 -27.4246 -9.0300 -9.0300 -8.7491 -8.7491 -8.3758 -8.3758 1.7950 1.7950 8.1136 8.1136 8.5320 8.5320 12.8505 12.8505 14.3594 14.3594 15.8841 15.8841 15.8934 15.8934 17.4555 17.4555 k = 0.5000 0.5000 0.0426 ( 1364 PWs) bands (ev): -27.4243 -27.4243 -9.0295 -9.0295 -8.7483 -8.7483 -8.3783 -8.3783 1.8040 1.8040 8.1086 8.1086 8.5271 8.5271 12.8695 12.8695 14.2365 14.2365 15.8868 15.8868 15.8959 15.8959 17.5687 17.5687 k = 0.5000 0.5000 0.0532 ( 1364 PWs) bands (ev): -27.4240 -27.4240 -9.0289 -9.0289 -8.7473 -8.7473 -8.3814 -8.3814 1.8155 1.8155 8.1023 8.1023 8.5208 8.5208 12.8938 12.8938 14.0910 14.0910 15.8903 15.8903 15.8992 15.8992 17.7015 17.7015 k = 0.5000 0.5000 0.0638 ( 1364 PWs) bands (ev): -27.4236 -27.4236 -9.0281 -9.0281 -8.7460 -8.7460 -8.3853 -8.3853 1.8296 1.8296 8.0946 8.0946 8.5132 8.5132 12.9234 12.9234 13.9282 13.9282 15.8946 15.8946 15.9033 15.9033 17.8482 17.8482 k = 0.5000 0.5000 0.0745 ( 1376 PWs) bands (ev): -27.4232 -27.4232 -9.0273 -9.0273 -8.7446 -8.7446 -8.3900 -8.3900 1.8463 1.8463 8.0855 8.0855 8.5043 8.5043 12.9582 12.9582 13.7522 13.7522 15.8997 15.8997 15.9081 15.9081 18.0043 18.0043 k = 0.5000 0.5000 0.0851 ( 1376 PWs) bands (ev): -27.4227 -27.4227 -9.0263 -9.0263 -8.7430 -8.7430 -8.3951 -8.3951 1.8654 1.8654 8.0752 8.0752 8.4941 8.4941 12.9984 12.9984 13.5666 13.5666 15.9057 15.9057 15.9138 15.9138 18.1660 18.1660 k = 0.5000 0.5000 0.0957 ( 1376 PWs) bands (ev): -27.4221 -27.4221 -9.0253 -9.0253 -8.7411 -8.7411 -8.4009 -8.4009 1.8871 1.8871 8.0637 8.0637 8.4827 8.4827 13.0437 13.0437 13.3738 13.3738 15.9126 15.9126 15.9203 15.9203 18.3303 18.3303 k = 0.5000 0.5000 0.1064 ( 1392 PWs) bands (ev): -27.4215 -27.4215 -9.0242 -9.0242 -8.7392 -8.7392 -8.4073 -8.4073 1.9112 1.9112 8.0509 8.0509 8.4701 8.4701 13.0941 13.0941 13.1760 13.1760 15.9203 15.9203 15.9275 15.9275 18.4948 18.4949 k = 0.5000 0.5000 0.1170 ( 1392 PWs) bands (ev): -27.4208 -27.4208 -9.0229 -9.0229 -8.7369 -8.7369 -8.4141 -8.4141 1.9379 1.9379 8.0370 8.0370 8.4565 8.4565 12.9746 12.9746 13.1495 13.1495 15.9290 15.9290 15.9358 15.9358 18.6578 18.6578 k = 0.5000 0.5000 0.1277 ( 1396 PWs) bands (ev): -27.4201 -27.4201 -9.0216 -9.0216 -8.7345 -8.7345 -8.4215 -8.4215 1.9669 1.9669 8.0221 8.0221 8.4418 8.4418 12.7709 12.7709 13.2098 13.2098 15.9386 15.9386 15.9450 15.9450 18.8174 18.8174 k = 0.5000 0.5000 0.1383 ( 1396 PWs) bands (ev): -27.4193 -27.4193 -9.0202 -9.0202 -8.7320 -8.7320 -8.4292 -8.4292 1.9984 1.9984 8.0061 8.0061 8.4261 8.4261 12.5658 12.5658 13.2750 13.2750 15.9493 15.9493 15.9551 15.9551 18.9724 18.9724 k = 0.5000 0.5000 0.1489 ( 1396 PWs) bands (ev): -27.4185 -27.4185 -9.0188 -9.0188 -8.7293 -8.7293 -8.4374 -8.4374 2.0322 2.0322 7.9892 7.9892 8.4095 8.4095 12.3603 12.3603 13.3450 13.3450 15.9609 15.9609 15.9661 15.9661 19.1218 19.1219 k = 0.5000 0.5000 0.1596 ( 1388 PWs) bands (ev): -27.4176 -27.4176 -9.0172 -9.0172 -8.7264 -8.7264 -8.4458 -8.4458 2.0684 2.0684 7.9715 7.9715 8.3922 8.3922 12.1548 12.1548 13.4196 13.4196 15.9736 15.9736 15.9781 15.9781 19.2646 19.2646 k = 0.5000 0.5000 0.1702 ( 1388 PWs) bands (ev): -27.4167 -27.4167 -9.0157 -9.0157 -8.7234 -8.7234 -8.4546 -8.4546 2.1068 2.1068 7.9529 7.9529 8.3741 8.3741 11.9500 11.9500 13.4987 13.4987 15.9872 15.9872 15.9910 15.9910 19.3764 19.3764 k = 0.5000 0.5000 0.1809 ( 1392 PWs) bands (ev): -27.4157 -27.4157 -9.0143 -9.0143 -8.7203 -8.7203 -8.4637 -8.4637 2.1475 2.1475 7.9336 7.9336 8.3553 8.3553 11.7463 11.7463 13.5822 13.5822 16.0018 16.0018 16.0048 16.0048 19.3829 19.3829 k = 0.5000 0.5000 0.1915 ( 1392 PWs) bands (ev): -27.4147 -27.4147 -9.0128 -9.0128 -8.7171 -8.7171 -8.4729 -8.4729 2.1903 2.1903 7.9137 7.9137 8.3360 8.3360 11.5441 11.5441 13.6700 13.6700 16.0174 16.0174 16.0197 16.0197 19.3871 19.3871 k = 0.5000 0.5000 0.2021 ( 1400 PWs) bands (ev): -27.4138 -27.4138 -9.0114 -9.0114 -8.7139 -8.7139 -8.4823 -8.4823 2.2353 2.2353 7.8932 7.8932 8.3161 8.3161 11.3438 11.3438 13.7618 13.7618 16.0340 16.0340 16.0354 16.0354 19.3912 19.3912 k = 0.5000 0.5000 0.2128 ( 1400 PWs) bands (ev): -27.4127 -27.4127 -9.0100 -9.0100 -8.7106 -8.7106 -8.4918 -8.4918 2.2823 2.2823 7.8722 7.8722 8.2959 8.2959 11.1458 11.1458 13.8576 13.8576 16.0516 16.0516 16.0520 16.0520 19.3955 19.3955 k = 0.5000 0.5000 0.2234 ( 1392 PWs) bands (ev): -27.4117 -27.4117 -9.0086 -9.0086 -8.7071 -8.7071 -8.5013 -8.5013 2.3313 2.3313 7.8508 7.8508 8.2755 8.2755 10.9503 10.9503 13.9571 13.9571 16.0696 16.0696 16.0701 16.0701 19.3998 19.3998 k = 0.5000 0.5000 0.2340 ( 1392 PWs) bands (ev): -27.4106 -27.4106 -9.0073 -9.0073 -8.7037 -8.7037 -8.5108 -8.5108 2.3822 2.3822 7.8290 7.8290 8.2548 8.2548 10.7576 10.7576 14.0602 14.0602 16.0879 16.0879 16.0895 16.0895 19.4042 19.4042 k = 0.5000 0.5000 0.2447 ( 1400 PWs) bands (ev): -27.4096 -27.4096 -9.0061 -9.0061 -8.7002 -8.7002 -8.5204 -8.5204 2.4348 2.4348 7.8070 7.8070 8.2339 8.2339 10.5681 10.5681 14.1667 14.1667 16.1070 16.1070 16.1097 16.1097 19.4086 19.4086 k = 0.5000 0.5000 0.2553 ( 1400 PWs) bands (ev): -27.4085 -27.4085 -9.0050 -9.0050 -8.6967 -8.6967 -8.5298 -8.5298 2.4891 2.4891 7.7848 7.7848 8.2131 8.2131 10.3819 10.3819 14.2763 14.2763 16.1268 16.1268 16.1307 16.1307 19.4131 19.4131 k = 0.5000 0.5000 0.2660 ( 1392 PWs) bands (ev): -27.4074 -27.4074 -9.0040 -9.0040 -8.6932 -8.6932 -8.5389 -8.5389 2.5450 2.5450 7.7625 7.7625 8.1924 8.1924 10.1994 10.1994 14.3888 14.3888 16.1474 16.1474 16.1524 16.1524 19.4175 19.4175 k = 0.5000 0.5000 0.2766 ( 1400 PWs) bands (ev): -27.4064 -27.4064 -9.0031 -9.0031 -8.6897 -8.6897 -8.5480 -8.5480 2.6022 2.6022 7.7402 7.7402 8.1718 8.1718 10.0209 10.0209 14.5039 14.5039 16.1684 16.1684 16.1747 16.1747 19.4219 19.4219 k = 0.5000 0.5000 0.2872 ( 1400 PWs) bands (ev): -27.4053 -27.4053 -9.0024 -9.0024 -8.6863 -8.6863 -8.5568 -8.5568 2.6606 2.6606 7.7178 7.7178 8.1515 8.1515 9.8466 9.8466 14.6213 14.6213 16.1900 16.1900 16.1976 16.1976 19.4263 19.4263 k = 0.5000 0.5000 0.2979 ( 1384 PWs) bands (ev): -27.4043 -27.4043 -9.0016 -9.0016 -8.6828 -8.6828 -8.5652 -8.5652 2.7201 2.7201 7.6954 7.6954 8.1315 8.1315 9.6770 9.6770 14.7409 14.7409 16.2119 16.2119 16.2209 16.2209 19.4308 19.4308 k = 0.5000 0.5000 0.3085 ( 1384 PWs) bands (ev): -27.4033 -27.4033 -9.0012 -9.0012 -8.6794 -8.6794 -8.5733 -8.5733 2.7804 2.7804 7.6732 7.6732 8.1120 8.1120 9.5122 9.5122 14.8620 14.8620 16.2341 16.2341 16.2445 16.2445 19.4350 19.4350 k = 0.5000 0.5000 0.3191 ( 1388 PWs) bands (ev): -27.4023 -27.4023 -9.0009 -9.0009 -8.6762 -8.6762 -8.5811 -8.5811 2.8413 2.8413 7.6510 7.6510 8.0930 8.0930 9.3528 9.3528 14.9845 14.9845 16.2564 16.2564 16.2683 16.2683 19.4391 19.4391 k = 0.5000 0.5000 0.3298 ( 1388 PWs) bands (ev): -27.4014 -27.4014 -9.0007 -9.0007 -8.6731 -8.6731 -8.5885 -8.5885 2.9025 2.9025 7.6289 7.6289 8.0746 8.0746 9.1991 9.1991 15.1078 15.1078 16.2787 16.2787 16.2921 16.2921 19.4431 19.4431 k = 0.5000 0.5000 0.3404 ( 1388 PWs) bands (ev): -27.4004 -27.4004 -9.0006 -9.0006 -8.6701 -8.6701 -8.5955 -8.5955 2.9638 2.9638 7.6069 7.6069 8.0569 8.0569 9.0515 9.0515 15.2314 15.2314 16.3009 16.3009 16.3158 16.3158 19.4469 19.4469 k = 0.5000 0.5000 0.3511 ( 1388 PWs) bands (ev): -27.3996 -27.3996 -9.0007 -9.0007 -8.6672 -8.6672 -8.6021 -8.6021 3.0248 3.0248 7.5849 7.5849 8.0399 8.0399 8.9105 8.9105 15.3549 15.3549 16.3228 16.3228 16.3391 16.3391 19.4506 19.4506 k = 0.5000 0.5000 0.3617 ( 1380 PWs) bands (ev): -27.3987 -27.3987 -9.0008 -9.0008 -8.6643 -8.6643 -8.6081 -8.6081 3.0851 3.0851 7.5630 7.5630 8.0238 8.0238 8.7767 8.7767 15.4775 15.4775 16.3443 16.3443 16.3621 16.3621 19.4542 19.4542 k = 0.5000 0.5000 0.3723 ( 1380 PWs) bands (ev): -27.3979 -27.3979 -9.0011 -9.0011 -8.6617 -8.6617 -8.6138 -8.6138 3.1443 3.1443 7.5410 7.5410 8.0086 8.0086 8.6507 8.6507 15.5986 15.5986 16.3651 16.3651 16.3844 16.3844 19.4576 19.4576 k = 0.5000 0.5000 0.3830 ( 1380 PWs) bands (ev): -27.3972 -27.3972 -9.0014 -9.0014 -8.6593 -8.6593 -8.6190 -8.6190 3.2019 3.2019 7.5189 7.5189 7.9944 7.9944 8.5331 8.5331 15.7173 15.7173 16.3851 16.3851 16.4059 16.4059 19.4607 19.4607 k = 0.5000 0.5000 0.3936 ( 1388 PWs) bands (ev): -27.3965 -27.3965 -9.0019 -9.0019 -8.6570 -8.6570 -8.6238 -8.6238 3.2575 3.2575 7.4966 7.4966 7.9812 7.9812 8.4245 8.4245 15.8328 15.8328 16.4042 16.4042 16.4263 16.4263 19.4636 19.4636 k = 0.5000 0.5000 0.4043 ( 1388 PWs) bands (ev): -27.3959 -27.3959 -9.0024 -9.0024 -8.6549 -8.6549 -8.6280 -8.6280 3.3105 3.3105 7.4741 7.4741 7.9691 7.9691 8.3257 8.3257 15.9439 15.9439 16.4222 16.4222 16.4456 16.4456 19.4662 19.4662 k = 0.5000 0.5000 0.4149 ( 1380 PWs) bands (ev): -27.3953 -27.3953 -9.0028 -9.0028 -8.6530 -8.6530 -8.6317 -8.6317 3.3603 3.3603 7.4516 7.4516 7.9581 7.9581 8.2371 8.2371 16.0495 16.0495 16.4389 16.4389 16.4634 16.4634 19.4687 19.4687 k = 0.5000 0.5000 0.4255 ( 1376 PWs) bands (ev): -27.3947 -27.3947 -9.0033 -9.0033 -8.6513 -8.6513 -8.6349 -8.6349 3.4063 3.4063 7.4291 7.4291 7.9483 7.9483 8.1592 8.1592 16.1481 16.1481 16.4543 16.4543 16.4797 16.4797 19.4709 19.4709 k = 0.5000 0.5000 0.4362 ( 1376 PWs) bands (ev): -27.3943 -27.3943 -9.0037 -9.0037 -8.6498 -8.6498 -8.6378 -8.6378 3.4479 3.4479 7.4070 7.4070 7.9397 7.9397 8.0925 8.0925 16.2382 16.2382 16.4682 16.4682 16.4942 16.4942 19.4728 19.4728 k = 0.5000 0.5000 0.4468 ( 1376 PWs) bands (ev): -27.3939 -27.3939 -9.0042 -9.0042 -8.6485 -8.6485 -8.6402 -8.6402 3.4845 3.4845 7.3861 7.3861 7.9324 7.9324 8.0369 8.0369 16.3181 16.3181 16.4807 16.4807 16.5068 16.5068 19.4744 19.4744 k = 0.5000 0.5000 0.4574 ( 1376 PWs) bands (ev): -27.3936 -27.3936 -9.0046 -9.0046 -8.6475 -8.6475 -8.6421 -8.6421 3.5154 3.5154 7.3670 7.3670 7.9264 7.9264 7.9922 7.9922 16.3856 16.3856 16.4921 16.4921 16.5173 16.5173 19.4757 19.4757 k = 0.5000 0.5000 0.4681 ( 1376 PWs) bands (ev): -27.3934 -27.3934 -9.0049 -9.0049 -8.6466 -8.6466 -8.6437 -8.6437 3.5400 3.5400 7.3508 7.3508 7.9217 7.9217 7.9582 7.9582 16.4379 16.4379 16.5034 16.5034 16.5257 16.5257 19.4768 19.4768 k = 0.5000 0.5000 0.4787 ( 1376 PWs) bands (ev): -27.3932 -27.3932 -9.0051 -9.0051 -8.6461 -8.6461 -8.6447 -8.6447 3.5580 3.5580 7.3384 7.3384 7.9183 7.9183 7.9344 7.9344 16.4712 16.4712 16.5169 16.5169 16.5317 16.5317 19.4775 19.4775 k = 0.5000 0.5000 0.4894 ( 1376 PWs) bands (ev): -27.3931 -27.3931 -9.0052 -9.0052 -8.6457 -8.6457 -8.6454 -8.6454 3.5690 3.5690 7.3306 7.3306 7.9163 7.9163 7.9202 7.9202 16.4860 16.4860 16.5307 16.5307 16.5353 16.5353 19.4829 19.4832 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -27.3930 -27.3930 -9.0053 -9.0053 -8.6456 -8.6456 -8.6456 -8.6456 3.5726 3.5726 7.3280 7.3280 7.9156 7.9156 7.9156 7.9156 16.4898 16.4898 16.5365 16.5365 16.5365 16.5365 19.4781 19.4781 Writing output data file CaTe.save init_run : 0.18s CPU 0.63s WALL ( 1 calls) electrons : 58.52s CPU 61.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.51s CPU 61.12s 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 : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 360 calls) cegterg : 56.14s CPU 57.38s WALL ( 758 calls) Called by sum_band: Called by *egterg: h_psi : 21.93s CPU 22.28s WALL ( 12460 calls) s_psi : 1.13s CPU 1.29s WALL ( 12460 calls) g_psi : 0.08s CPU 0.06s WALL ( 11342 calls) cdiaghg : 30.18s CPU 30.77s WALL ( 11702 calls) cegterg:over : 1.63s CPU 1.69s WALL ( 11342 calls) cegterg:upda : 1.09s CPU 1.30s WALL ( 11342 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 1923 calls) cdiaghg:chol : 1.55s CPU 1.55s WALL ( 11702 calls) cdiaghg:inve : 0.43s CPU 0.45s WALL ( 11702 calls) cdiaghg:para : 1.91s CPU 2.05s WALL ( 23404 calls) Called by h_psi: h_psi:vloc : 19.00s CPU 19.37s WALL ( 12460 calls) h_psi:vnl : 2.91s CPU 2.87s WALL ( 12460 calls) add_vuspsi : 1.66s CPU 1.63s WALL ( 12460 calls) General routines calbec : 1.20s CPU 1.21s WALL ( 12460 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 17.94s CPU 18.40s WALL ( 551736 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.10s WALL ( 720 calls) Parallel routines fft_scatter : 10.07s CPU 10.30s WALL ( 551759 calls) PWSCF : 1m 5.61s CPU 1m33.38s WALL This run was terminated on: 16:32:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=