Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:22 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: ./SrTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 28 17 5 688 317 57 Max 29 18 6 691 336 62 Sum 1033 621 193 24837 11753 2103 bravais-lattice index = 14 lattice parameter (alat) = 7.0071 a.u. unit-cell volume = 344.0453 (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 = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.007104 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0116279 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0000000 0.0232558 -0.0000000), wk = 0.0030395 k( 4) = ( 0.0000000 0.0348837 -0.0000000), wk = 0.0030395 k( 5) = ( 0.0000000 0.0465116 -0.0000000), wk = 0.0030395 k( 6) = ( 0.0000000 0.0581395 -0.0000000), wk = 0.0030395 k( 7) = ( 0.0000000 0.0697674 -0.0000000), wk = 0.0030395 k( 8) = ( 0.0000000 0.0813954 -0.0000000), wk = 0.0030395 k( 9) = ( 0.0000000 0.0930233 -0.0000000), wk = 0.0030395 k( 10) = ( 0.0000000 0.1046512 -0.0000000), wk = 0.0030395 k( 11) = ( 0.0000000 0.1162791 -0.0000000), wk = 0.0030395 k( 12) = ( 0.0000000 0.1279070 -0.0000000), wk = 0.0030395 k( 13) = ( 0.0000000 0.1395349 -0.0000000), wk = 0.0030395 k( 14) = ( 0.0000000 0.1511628 -0.0000000), wk = 0.0030395 k( 15) = ( 0.0000000 0.1627907 -0.0000000), wk = 0.0030395 k( 16) = ( 0.0000000 0.1744186 -0.0000000), wk = 0.0030395 k( 17) = ( 0.0000000 0.1860465 -0.0000000), wk = 0.0030395 k( 18) = ( 0.0000000 0.1976744 -0.0000000), wk = 0.0030395 k( 19) = ( 0.0000000 0.2093023 -0.0000000), wk = 0.0030395 k( 20) = ( 0.0000000 0.2209302 -0.0000000), wk = 0.0030395 k( 21) = ( 0.0000000 0.2325581 -0.0000000), wk = 0.0030395 k( 22) = ( 0.0000000 0.2441860 -0.0000000), wk = 0.0030395 k( 23) = ( 0.0000000 0.2558140 -0.0000000), wk = 0.0030395 k( 24) = ( 0.0000000 0.2674419 -0.0000000), wk = 0.0030395 k( 25) = ( 0.0000000 0.2790698 -0.0000000), wk = 0.0030395 k( 26) = ( 0.0000000 0.2906977 -0.0000000), wk = 0.0030395 k( 27) = ( 0.0000000 0.3023256 -0.0000000), wk = 0.0030395 k( 28) = ( 0.0000000 0.3139535 -0.0000000), wk = 0.0030395 k( 29) = ( 0.0000000 0.3255814 -0.0000000), wk = 0.0030395 k( 30) = ( 0.0000000 0.3372093 -0.0000000), wk = 0.0030395 k( 31) = ( 0.0000000 0.3488372 -0.0000000), wk = 0.0030395 k( 32) = ( 0.0000000 0.3604651 -0.0000000), wk = 0.0030395 k( 33) = ( 0.0000000 0.3720930 -0.0000000), wk = 0.0030395 k( 34) = ( 0.0000000 0.3837209 -0.0000000), wk = 0.0030395 k( 35) = ( 0.0000000 0.3953488 -0.0000000), wk = 0.0030395 k( 36) = ( 0.0000000 0.4069767 -0.0000000), wk = 0.0030395 k( 37) = ( 0.0000000 0.4186047 -0.0000000), wk = 0.0030395 k( 38) = ( 0.0000000 0.4302326 -0.0000000), wk = 0.0030395 k( 39) = ( 0.0000000 0.4418605 -0.0000000), wk = 0.0030395 k( 40) = ( 0.0000000 0.4534884 -0.0000000), wk = 0.0030395 k( 41) = ( 0.0000000 0.4651163 -0.0000000), wk = 0.0030395 k( 42) = ( 0.0000000 0.4767442 -0.0000000), wk = 0.0030395 k( 43) = ( 0.0000000 0.4883721 -0.0000000), wk = 0.0030395 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 46) = ( 0.0116279 0.5000000 -0.0000000), wk = 0.0030395 k( 47) = ( 0.0232558 0.5000000 -0.0000000), wk = 0.0030395 k( 48) = ( 0.0348837 0.5000000 -0.0000000), wk = 0.0030395 k( 49) = ( 0.0465116 0.5000000 -0.0000000), wk = 0.0030395 k( 50) = ( 0.0581395 0.5000000 -0.0000000), wk = 0.0030395 k( 51) = ( 0.0697674 0.5000000 -0.0000000), wk = 0.0030395 k( 52) = ( 0.0813954 0.5000000 -0.0000000), wk = 0.0030395 k( 53) = ( 0.0930233 0.5000000 -0.0000000), wk = 0.0030395 k( 54) = ( 0.1046512 0.5000000 -0.0000000), wk = 0.0030395 k( 55) = ( 0.1162791 0.5000000 -0.0000000), wk = 0.0030395 k( 56) = ( 0.1279070 0.5000000 -0.0000000), wk = 0.0030395 k( 57) = ( 0.1395349 0.5000000 -0.0000000), wk = 0.0030395 k( 58) = ( 0.1511628 0.5000000 -0.0000000), wk = 0.0030395 k( 59) = ( 0.1627907 0.5000000 -0.0000000), wk = 0.0030395 k( 60) = ( 0.1744186 0.5000000 -0.0000000), wk = 0.0030395 k( 61) = ( 0.1860465 0.5000000 -0.0000000), wk = 0.0030395 k( 62) = ( 0.1976744 0.5000000 -0.0000000), wk = 0.0030395 k( 63) = ( 0.2093023 0.5000000 -0.0000000), wk = 0.0030395 k( 64) = ( 0.2209302 0.5000000 -0.0000000), wk = 0.0030395 k( 65) = ( 0.2325581 0.5000000 -0.0000000), wk = 0.0030395 k( 66) = ( 0.2441860 0.5000000 -0.0000000), wk = 0.0030395 k( 67) = ( 0.2558140 0.5000000 -0.0000000), wk = 0.0030395 k( 68) = ( 0.2674419 0.5000000 -0.0000000), wk = 0.0030395 k( 69) = ( 0.2790698 0.5000000 -0.0000000), wk = 0.0030395 k( 70) = ( 0.2906977 0.5000000 -0.0000000), wk = 0.0030395 k( 71) = ( 0.3023256 0.5000000 -0.0000000), wk = 0.0030395 k( 72) = ( 0.3139535 0.5000000 -0.0000000), wk = 0.0030395 k( 73) = ( 0.3255814 0.5000000 -0.0000000), wk = 0.0030395 k( 74) = ( 0.3372093 0.5000000 -0.0000000), wk = 0.0030395 k( 75) = ( 0.3488372 0.5000000 -0.0000000), wk = 0.0030395 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0030395 k( 77) = ( 0.3720930 0.5000000 -0.0000000), wk = 0.0030395 k( 78) = ( 0.3837209 0.5000000 -0.0000000), wk = 0.0030395 k( 79) = ( 0.3953488 0.5000000 -0.0000000), wk = 0.0030395 k( 80) = ( 0.4069767 0.5000000 -0.0000000), wk = 0.0030395 k( 81) = ( 0.4186047 0.5000000 -0.0000000), wk = 0.0030395 k( 82) = ( 0.4302326 0.5000000 -0.0000000), wk = 0.0030395 k( 83) = ( 0.4418605 0.5000000 -0.0000000), wk = 0.0030395 k( 84) = ( 0.4534884 0.5000000 -0.0000000), wk = 0.0030395 k( 85) = ( 0.4651163 0.5000000 -0.0000000), wk = 0.0030395 k( 86) = ( 0.4767442 0.5000000 -0.0000000), wk = 0.0030395 k( 87) = ( 0.4883721 0.5000000 -0.0000000), wk = 0.0030395 k( 88) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 89) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 90) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0030395 k( 91) = ( 0.4833333 0.4833333 -0.0000000), wk = 0.0030395 k( 92) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0030395 k( 93) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0030395 k( 94) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0030395 k( 95) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0030395 k( 96) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0030395 k( 97) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0030395 k( 98) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0030395 k( 99) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0030395 k( 100) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0030395 k( 101) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0030395 k( 102) = ( 0.3916667 0.3916667 -0.0000000), wk = 0.0030395 k( 103) = ( 0.3833333 0.3833333 -0.0000000), wk = 0.0030395 k( 104) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0030395 k( 105) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0030395 k( 106) = ( 0.3583333 0.3583333 -0.0000000), wk = 0.0030395 k( 107) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0030395 k( 108) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0030395 k( 109) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030395 k( 110) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0030395 k( 111) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0030395 k( 112) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0030395 k( 113) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030395 k( 114) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0030395 k( 115) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0030395 k( 116) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0030395 k( 117) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0030395 k( 118) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0030395 k( 119) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030395 k( 120) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0030395 k( 121) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0030395 k( 122) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0030395 k( 123) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0030395 k( 124) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0030395 k( 125) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0030395 k( 126) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0030395 k( 127) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0030395 k( 128) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0030395 k( 129) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030395 k( 130) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0030395 k( 131) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030395 k( 132) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0030395 k( 133) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0030395 k( 134) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0030395 k( 135) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0030395 k( 136) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0030395 k( 137) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0030395 k( 138) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0030395 k( 139) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030395 k( 140) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0030395 k( 141) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0030395 k( 142) = ( 0.0583333 0.0583333 -0.0000000), wk = 0.0030395 k( 143) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0030395 k( 144) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0030395 k( 145) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0030395 k( 146) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0030395 k( 147) = ( 0.0166667 0.0166667 -0.0000000), wk = 0.0030395 k( 148) = ( 0.0083333 0.0083333 -0.0000000), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 151) = ( 0.0067568 0.0067568 0.0067568), wk = 0.0030395 k( 152) = ( 0.0135135 0.0135135 0.0135135), wk = 0.0030395 k( 153) = ( 0.0202703 0.0202703 0.0202703), wk = 0.0030395 k( 154) = ( 0.0270270 0.0270270 0.0270270), wk = 0.0030395 k( 155) = ( 0.0337838 0.0337838 0.0337838), wk = 0.0030395 k( 156) = ( 0.0405405 0.0405405 0.0405405), wk = 0.0030395 k( 157) = ( 0.0472973 0.0472973 0.0472973), wk = 0.0030395 k( 158) = ( 0.0540540 0.0540540 0.0540540), wk = 0.0030395 k( 159) = ( 0.0608108 0.0608108 0.0608108), wk = 0.0030395 k( 160) = ( 0.0675676 0.0675676 0.0675676), wk = 0.0030395 k( 161) = ( 0.0743243 0.0743243 0.0743243), wk = 0.0030395 k( 162) = ( 0.0810811 0.0810811 0.0810811), wk = 0.0030395 k( 163) = ( 0.0878378 0.0878378 0.0878378), wk = 0.0030395 k( 164) = ( 0.0945946 0.0945946 0.0945946), wk = 0.0030395 k( 165) = ( 0.1013514 0.1013513 0.1013513), wk = 0.0030395 k( 166) = ( 0.1081081 0.1081081 0.1081081), wk = 0.0030395 k( 167) = ( 0.1148649 0.1148649 0.1148649), wk = 0.0030395 k( 168) = ( 0.1216216 0.1216216 0.1216216), wk = 0.0030395 k( 169) = ( 0.1283784 0.1283784 0.1283784), wk = 0.0030395 k( 170) = ( 0.1351351 0.1351351 0.1351351), wk = 0.0030395 k( 171) = ( 0.1418919 0.1418919 0.1418919), wk = 0.0030395 k( 172) = ( 0.1486486 0.1486486 0.1486486), wk = 0.0030395 k( 173) = ( 0.1554054 0.1554054 0.1554054), wk = 0.0030395 k( 174) = ( 0.1621622 0.1621622 0.1621622), wk = 0.0030395 k( 175) = ( 0.1689189 0.1689189 0.1689189), wk = 0.0030395 k( 176) = ( 0.1756757 0.1756757 0.1756757), wk = 0.0030395 k( 177) = ( 0.1824324 0.1824324 0.1824324), wk = 0.0030395 k( 178) = ( 0.1891892 0.1891892 0.1891892), wk = 0.0030395 k( 179) = ( 0.1959460 0.1959459 0.1959459), wk = 0.0030395 k( 180) = ( 0.2027027 0.2027027 0.2027027), wk = 0.0030395 k( 181) = ( 0.2094595 0.2094595 0.2094595), wk = 0.0030395 k( 182) = ( 0.2162162 0.2162162 0.2162162), wk = 0.0030395 k( 183) = ( 0.2229730 0.2229730 0.2229730), wk = 0.0030395 k( 184) = ( 0.2297297 0.2297297 0.2297297), wk = 0.0030395 k( 185) = ( 0.2364865 0.2364865 0.2364865), wk = 0.0030395 k( 186) = ( 0.2432432 0.2432432 0.2432432), wk = 0.0030395 k( 187) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 188) = ( 0.2567568 0.2567568 0.2567568), wk = 0.0030395 k( 189) = ( 0.2635135 0.2635135 0.2635135), wk = 0.0030395 k( 190) = ( 0.2702703 0.2702703 0.2702703), wk = 0.0030395 k( 191) = ( 0.2770270 0.2770270 0.2770270), wk = 0.0030395 k( 192) = ( 0.2837838 0.2837838 0.2837838), wk = 0.0030395 k( 193) = ( 0.2905405 0.2905405 0.2905405), wk = 0.0030395 k( 194) = ( 0.2972973 0.2972973 0.2972973), wk = 0.0030395 k( 195) = ( 0.3040541 0.3040540 0.3040540), wk = 0.0030395 k( 196) = ( 0.3108108 0.3108108 0.3108108), wk = 0.0030395 k( 197) = ( 0.3175676 0.3175676 0.3175676), wk = 0.0030395 k( 198) = ( 0.3243243 0.3243243 0.3243243), wk = 0.0030395 k( 199) = ( 0.3310811 0.3310811 0.3310811), wk = 0.0030395 k( 200) = ( 0.3378378 0.3378378 0.3378378), wk = 0.0030395 k( 201) = ( 0.3445946 0.3445946 0.3445946), wk = 0.0030395 k( 202) = ( 0.3513514 0.3513513 0.3513513), wk = 0.0030395 k( 203) = ( 0.3581081 0.3581081 0.3581081), wk = 0.0030395 k( 204) = ( 0.3648649 0.3648649 0.3648649), wk = 0.0030395 k( 205) = ( 0.3716216 0.3716216 0.3716216), wk = 0.0030395 k( 206) = ( 0.3783784 0.3783784 0.3783784), wk = 0.0030395 k( 207) = ( 0.3851351 0.3851351 0.3851351), wk = 0.0030395 k( 208) = ( 0.3918919 0.3918919 0.3918919), wk = 0.0030395 k( 209) = ( 0.3986486 0.3986486 0.3986486), wk = 0.0030395 k( 210) = ( 0.4054054 0.4054054 0.4054054), wk = 0.0030395 k( 211) = ( 0.4121622 0.4121622 0.4121622), wk = 0.0030395 k( 212) = ( 0.4189189 0.4189189 0.4189189), wk = 0.0030395 k( 213) = ( 0.4256757 0.4256757 0.4256757), wk = 0.0030395 k( 214) = ( 0.4324324 0.4324324 0.4324324), wk = 0.0030395 k( 215) = ( 0.4391892 0.4391892 0.4391892), wk = 0.0030395 k( 216) = ( 0.4459459 0.4459459 0.4459459), wk = 0.0030395 k( 217) = ( 0.4527027 0.4527027 0.4527027), wk = 0.0030395 k( 218) = ( 0.4594595 0.4594595 0.4594595), wk = 0.0030395 k( 219) = ( 0.4662162 0.4662162 0.4662162), wk = 0.0030395 k( 220) = ( 0.4729730 0.4729730 0.4729730), wk = 0.0030395 k( 221) = ( 0.4797297 0.4797297 0.4797297), wk = 0.0030395 k( 222) = ( 0.4864865 0.4864865 0.4864865), wk = 0.0030395 k( 223) = ( 0.4932432 0.4932432 0.4932432), wk = 0.0030395 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 226) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030395 k( 227) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030395 k( 228) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030395 k( 229) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030395 k( 230) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030395 k( 231) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030395 k( 232) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030395 k( 233) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030395 k( 234) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030395 k( 235) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030395 k( 236) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030395 k( 237) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030395 k( 238) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030395 k( 239) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030395 k( 240) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030395 k( 241) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030395 k( 242) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030395 k( 243) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030395 k( 244) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030395 k( 245) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030395 k( 246) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030395 k( 247) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030395 k( 248) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030395 k( 249) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030395 k( 250) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030395 k( 251) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030395 k( 252) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030395 k( 253) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030395 k( 254) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030395 k( 255) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030395 k( 256) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030395 k( 257) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030395 k( 258) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030395 k( 259) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030395 k( 260) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030395 k( 261) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030395 k( 262) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030395 k( 263) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030395 k( 264) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030395 k( 265) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030395 k( 266) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030395 k( 267) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030395 k( 268) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030395 k( 269) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030395 k( 270) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030395 k( 271) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030395 k( 272) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030395 k( 273) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030395 k( 274) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030395 k( 275) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030395 k( 276) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030395 k( 277) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030395 k( 278) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030395 k( 279) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030395 k( 280) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030395 k( 281) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030395 k( 282) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030395 k( 283) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030395 k( 284) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030395 k( 285) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 0.0116279), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 0.0232558), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 0.0348837), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 0.0465116), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 0.0581395), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 0.0697674), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 0.0813953), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 0.0930233), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 0.1046512), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 0.1162791), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 0.1279070), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 0.1395349), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 0.1511628), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 0.1627907), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 0.1744186), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 0.1860465), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 0.1976744), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 0.2093023), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 0.2209302), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 0.2325581), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 0.2441860), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 0.2558139), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 0.2674419), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 0.2790698), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 0.2906977), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 0.3023256), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 0.3139535), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 0.3255814), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 0.3372093), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 0.3488372), wk = 0.0030395 k( 317) = ( 0.5000000 0.5000000 0.3604651), wk = 0.0030395 k( 318) = ( 0.5000000 0.5000000 0.3720930), wk = 0.0030395 k( 319) = ( 0.5000000 0.5000000 0.3837209), wk = 0.0030395 k( 320) = ( 0.5000000 0.5000000 0.3953488), wk = 0.0030395 k( 321) = ( 0.5000000 0.5000000 0.4069767), wk = 0.0030395 k( 322) = ( 0.5000000 0.5000000 0.4186046), wk = 0.0030395 k( 323) = ( 0.5000000 0.5000000 0.4302326), wk = 0.0030395 k( 324) = ( 0.5000000 0.5000000 0.4418605), wk = 0.0030395 k( 325) = ( 0.5000000 0.5000000 0.4534884), wk = 0.0030395 k( 326) = ( 0.5000000 0.5000000 0.4651163), wk = 0.0030395 k( 327) = ( 0.5000000 0.5000000 0.4767442), wk = 0.0030395 k( 328) = ( 0.5000000 0.5000000 0.4883721), wk = 0.0030395 k( 329) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0116279 0.0000000), wk = 0.0030395 k( 3) = ( 0.0000000 0.0232558 0.0000000), wk = 0.0030395 k( 4) = ( 0.0000000 0.0348837 0.0000000), wk = 0.0030395 k( 5) = ( 0.0000000 0.0465116 0.0000000), wk = 0.0030395 k( 6) = ( 0.0000000 0.0581395 0.0000000), wk = 0.0030395 k( 7) = ( 0.0000000 0.0697674 0.0000000), wk = 0.0030395 k( 8) = ( 0.0000000 0.0813954 0.0000000), wk = 0.0030395 k( 9) = ( 0.0000000 0.0930233 0.0000000), wk = 0.0030395 k( 10) = ( 0.0000000 0.1046512 0.0000000), wk = 0.0030395 k( 11) = ( 0.0000000 0.1162791 0.0000000), wk = 0.0030395 k( 12) = ( 0.0000000 0.1279070 0.0000000), wk = 0.0030395 k( 13) = ( 0.0000000 0.1395349 0.0000000), wk = 0.0030395 k( 14) = ( 0.0000000 0.1511628 0.0000000), wk = 0.0030395 k( 15) = ( 0.0000000 0.1627907 0.0000000), wk = 0.0030395 k( 16) = ( 0.0000000 0.1744186 0.0000000), wk = 0.0030395 k( 17) = ( 0.0000000 0.1860465 0.0000000), wk = 0.0030395 k( 18) = ( 0.0000000 0.1976744 0.0000000), wk = 0.0030395 k( 19) = ( 0.0000000 0.2093023 0.0000000), wk = 0.0030395 k( 20) = ( 0.0000000 0.2209302 0.0000000), wk = 0.0030395 k( 21) = ( 0.0000000 0.2325581 0.0000000), wk = 0.0030395 k( 22) = ( 0.0000000 0.2441860 0.0000000), wk = 0.0030395 k( 23) = ( 0.0000000 0.2558140 0.0000000), wk = 0.0030395 k( 24) = ( 0.0000000 0.2674419 0.0000000), wk = 0.0030395 k( 25) = ( 0.0000000 0.2790698 0.0000000), wk = 0.0030395 k( 26) = ( 0.0000000 0.2906977 0.0000000), wk = 0.0030395 k( 27) = ( 0.0000000 0.3023256 0.0000000), wk = 0.0030395 k( 28) = ( 0.0000000 0.3139535 0.0000000), wk = 0.0030395 k( 29) = ( 0.0000000 0.3255814 0.0000000), wk = 0.0030395 k( 30) = ( 0.0000000 0.3372093 0.0000000), wk = 0.0030395 k( 31) = ( 0.0000000 0.3488372 0.0000000), wk = 0.0030395 k( 32) = ( 0.0000000 0.3604651 0.0000000), wk = 0.0030395 k( 33) = ( 0.0000000 0.3720930 0.0000000), wk = 0.0030395 k( 34) = ( 0.0000000 0.3837209 0.0000000), wk = 0.0030395 k( 35) = ( 0.0000000 0.3953488 0.0000000), wk = 0.0030395 k( 36) = ( 0.0000000 0.4069767 0.0000000), wk = 0.0030395 k( 37) = ( 0.0000000 0.4186047 0.0000000), wk = 0.0030395 k( 38) = ( 0.0000000 0.4302326 0.0000000), wk = 0.0030395 k( 39) = ( 0.0000000 0.4418605 0.0000000), wk = 0.0030395 k( 40) = ( 0.0000000 0.4534884 0.0000000), wk = 0.0030395 k( 41) = ( 0.0000000 0.4651163 0.0000000), wk = 0.0030395 k( 42) = ( 0.0000000 0.4767442 0.0000000), wk = 0.0030395 k( 43) = ( 0.0000000 0.4883721 0.0000000), wk = 0.0030395 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 45) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 46) = ( 0.0116279 0.5000000 0.0000000), wk = 0.0030395 k( 47) = ( 0.0232558 0.5000000 0.0000000), wk = 0.0030395 k( 48) = ( 0.0348837 0.5000000 0.0000000), wk = 0.0030395 k( 49) = ( 0.0465116 0.5000000 0.0000000), wk = 0.0030395 k( 50) = ( 0.0581395 0.5000000 0.0000000), wk = 0.0030395 k( 51) = ( 0.0697674 0.5000000 0.0000000), wk = 0.0030395 k( 52) = ( 0.0813954 0.5000000 0.0000000), wk = 0.0030395 k( 53) = ( 0.0930233 0.5000000 0.0000000), wk = 0.0030395 k( 54) = ( 0.1046512 0.5000000 0.0000000), wk = 0.0030395 k( 55) = ( 0.1162791 0.5000000 0.0000000), wk = 0.0030395 k( 56) = ( 0.1279070 0.5000000 0.0000000), wk = 0.0030395 k( 57) = ( 0.1395349 0.5000000 0.0000000), wk = 0.0030395 k( 58) = ( 0.1511628 0.5000000 0.0000000), wk = 0.0030395 k( 59) = ( 0.1627907 0.5000000 0.0000000), wk = 0.0030395 k( 60) = ( 0.1744186 0.5000000 0.0000000), wk = 0.0030395 k( 61) = ( 0.1860465 0.5000000 0.0000000), wk = 0.0030395 k( 62) = ( 0.1976744 0.5000000 0.0000000), wk = 0.0030395 k( 63) = ( 0.2093023 0.5000000 0.0000000), wk = 0.0030395 k( 64) = ( 0.2209302 0.5000000 0.0000000), wk = 0.0030395 k( 65) = ( 0.2325581 0.5000000 0.0000000), wk = 0.0030395 k( 66) = ( 0.2441860 0.5000000 0.0000000), wk = 0.0030395 k( 67) = ( 0.2558140 0.5000000 0.0000000), wk = 0.0030395 k( 68) = ( 0.2674419 0.5000000 0.0000000), wk = 0.0030395 k( 69) = ( 0.2790698 0.5000000 0.0000000), wk = 0.0030395 k( 70) = ( 0.2906977 0.5000000 0.0000000), wk = 0.0030395 k( 71) = ( 0.3023256 0.5000000 0.0000000), wk = 0.0030395 k( 72) = ( 0.3139535 0.5000000 0.0000000), wk = 0.0030395 k( 73) = ( 0.3255814 0.5000000 0.0000000), wk = 0.0030395 k( 74) = ( 0.3372093 0.5000000 0.0000000), wk = 0.0030395 k( 75) = ( 0.3488372 0.5000000 0.0000000), wk = 0.0030395 k( 76) = ( 0.3604651 0.5000000 -0.0000000), wk = 0.0030395 k( 77) = ( 0.3720930 0.5000000 0.0000000), wk = 0.0030395 k( 78) = ( 0.3837209 0.5000000 0.0000000), wk = 0.0030395 k( 79) = ( 0.3953488 0.5000000 0.0000000), wk = 0.0030395 k( 80) = ( 0.4069767 0.5000000 0.0000000), wk = 0.0030395 k( 81) = ( 0.4186047 0.5000000 0.0000000), wk = 0.0030395 k( 82) = ( 0.4302326 0.5000000 0.0000000), wk = 0.0030395 k( 83) = ( 0.4418605 0.5000000 0.0000000), wk = 0.0030395 k( 84) = ( 0.4534884 0.5000000 0.0000000), wk = 0.0030395 k( 85) = ( 0.4651163 0.5000000 0.0000000), wk = 0.0030395 k( 86) = ( 0.4767442 0.5000000 0.0000000), wk = 0.0030395 k( 87) = ( 0.4883721 0.5000000 0.0000000), wk = 0.0030395 k( 88) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030395 k( 89) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030395 k( 90) = ( 0.4916667 0.4916667 0.0000000), wk = 0.0030395 k( 91) = ( 0.4833333 0.4833333 0.0000000), wk = 0.0030395 k( 92) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0030395 k( 93) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0030395 k( 94) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0030395 k( 95) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0030395 k( 96) = ( 0.4416667 0.4416667 0.0000000), wk = 0.0030395 k( 97) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0030395 k( 98) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0030395 k( 99) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0030395 k( 100) = ( 0.4083333 0.4083333 0.0000000), wk = 0.0030395 k( 101) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0030395 k( 102) = ( 0.3916667 0.3916667 0.0000000), wk = 0.0030395 k( 103) = ( 0.3833333 0.3833333 0.0000000), wk = 0.0030395 k( 104) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0030395 k( 105) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0030395 k( 106) = ( 0.3583333 0.3583333 0.0000000), wk = 0.0030395 k( 107) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0030395 k( 108) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0030395 k( 109) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030395 k( 110) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0030395 k( 111) = ( 0.3166667 0.3166667 0.0000000), wk = 0.0030395 k( 112) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0030395 k( 113) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030395 k( 114) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0030395 k( 115) = ( 0.2833333 0.2833333 0.0000000), wk = 0.0030395 k( 116) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0030395 k( 117) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0030395 k( 118) = ( 0.2583333 0.2583333 0.0000000), wk = 0.0030395 k( 119) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030395 k( 120) = ( 0.2416667 0.2416667 0.0000000), wk = 0.0030395 k( 121) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0030395 k( 122) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0030395 k( 123) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0030395 k( 124) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0030395 k( 125) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0030395 k( 126) = ( 0.1916667 0.1916667 0.0000000), wk = 0.0030395 k( 127) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0030395 k( 128) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0030395 k( 129) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030395 k( 130) = ( 0.1583333 0.1583333 0.0000000), wk = 0.0030395 k( 131) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030395 k( 132) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0030395 k( 133) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0030395 k( 134) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0030395 k( 135) = ( 0.1166667 0.1166667 0.0000000), wk = 0.0030395 k( 136) = ( 0.1083333 0.1083333 0.0000000), wk = 0.0030395 k( 137) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0030395 k( 138) = ( 0.0916667 0.0916667 0.0000000), wk = 0.0030395 k( 139) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0030395 k( 140) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0030395 k( 141) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0030395 k( 142) = ( 0.0583333 0.0583333 0.0000000), wk = 0.0030395 k( 143) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0030395 k( 144) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0030395 k( 145) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0030395 k( 146) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0030395 k( 147) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0030395 k( 148) = ( 0.0083333 0.0083333 0.0000000), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 151) = ( 0.0067568 0.0067568 0.0067568), wk = 0.0030395 k( 152) = ( 0.0135135 0.0135135 0.0135135), wk = 0.0030395 k( 153) = ( 0.0202703 0.0202703 0.0202703), wk = 0.0030395 k( 154) = ( 0.0270270 0.0270270 0.0270270), wk = 0.0030395 k( 155) = ( 0.0337838 0.0337838 0.0337838), wk = 0.0030395 k( 156) = ( 0.0405405 0.0405405 0.0405405), wk = 0.0030395 k( 157) = ( 0.0472973 0.0472973 0.0472973), wk = 0.0030395 k( 158) = ( 0.0540540 0.0540540 0.0540540), wk = 0.0030395 k( 159) = ( 0.0608108 0.0608108 0.0608108), wk = 0.0030395 k( 160) = ( 0.0675676 0.0675676 0.0675676), wk = 0.0030395 k( 161) = ( 0.0743243 0.0743243 0.0743243), wk = 0.0030395 k( 162) = ( 0.0810811 0.0810811 0.0810811), wk = 0.0030395 k( 163) = ( 0.0878378 0.0878378 0.0878378), wk = 0.0030395 k( 164) = ( 0.0945946 0.0945946 0.0945946), wk = 0.0030395 k( 165) = ( 0.1013514 0.1013514 0.1013514), wk = 0.0030395 k( 166) = ( 0.1081081 0.1081081 0.1081081), wk = 0.0030395 k( 167) = ( 0.1148649 0.1148649 0.1148649), wk = 0.0030395 k( 168) = ( 0.1216216 0.1216216 0.1216216), wk = 0.0030395 k( 169) = ( 0.1283784 0.1283784 0.1283784), wk = 0.0030395 k( 170) = ( 0.1351351 0.1351351 0.1351351), wk = 0.0030395 k( 171) = ( 0.1418919 0.1418919 0.1418919), wk = 0.0030395 k( 172) = ( 0.1486486 0.1486486 0.1486486), wk = 0.0030395 k( 173) = ( 0.1554054 0.1554054 0.1554054), wk = 0.0030395 k( 174) = ( 0.1621622 0.1621622 0.1621622), wk = 0.0030395 k( 175) = ( 0.1689189 0.1689189 0.1689189), wk = 0.0030395 k( 176) = ( 0.1756757 0.1756757 0.1756757), wk = 0.0030395 k( 177) = ( 0.1824324 0.1824324 0.1824324), wk = 0.0030395 k( 178) = ( 0.1891892 0.1891892 0.1891892), wk = 0.0030395 k( 179) = ( 0.1959460 0.1959460 0.1959460), wk = 0.0030395 k( 180) = ( 0.2027027 0.2027027 0.2027027), wk = 0.0030395 k( 181) = ( 0.2094595 0.2094595 0.2094595), wk = 0.0030395 k( 182) = ( 0.2162162 0.2162162 0.2162162), wk = 0.0030395 k( 183) = ( 0.2229730 0.2229730 0.2229730), wk = 0.0030395 k( 184) = ( 0.2297297 0.2297297 0.2297297), wk = 0.0030395 k( 185) = ( 0.2364865 0.2364865 0.2364865), wk = 0.0030395 k( 186) = ( 0.2432432 0.2432432 0.2432432), wk = 0.0030395 k( 187) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 188) = ( 0.2567568 0.2567568 0.2567568), wk = 0.0030395 k( 189) = ( 0.2635135 0.2635135 0.2635135), wk = 0.0030395 k( 190) = ( 0.2702703 0.2702703 0.2702703), wk = 0.0030395 k( 191) = ( 0.2770270 0.2770270 0.2770270), wk = 0.0030395 k( 192) = ( 0.2837838 0.2837838 0.2837838), wk = 0.0030395 k( 193) = ( 0.2905405 0.2905405 0.2905405), wk = 0.0030395 k( 194) = ( 0.2972973 0.2972973 0.2972973), wk = 0.0030395 k( 195) = ( 0.3040541 0.3040541 0.3040541), wk = 0.0030395 k( 196) = ( 0.3108108 0.3108108 0.3108108), wk = 0.0030395 k( 197) = ( 0.3175676 0.3175676 0.3175676), wk = 0.0030395 k( 198) = ( 0.3243243 0.3243243 0.3243243), wk = 0.0030395 k( 199) = ( 0.3310811 0.3310811 0.3310811), wk = 0.0030395 k( 200) = ( 0.3378378 0.3378378 0.3378378), wk = 0.0030395 k( 201) = ( 0.3445946 0.3445946 0.3445946), wk = 0.0030395 k( 202) = ( 0.3513514 0.3513514 0.3513514), wk = 0.0030395 k( 203) = ( 0.3581081 0.3581081 0.3581081), wk = 0.0030395 k( 204) = ( 0.3648649 0.3648649 0.3648649), wk = 0.0030395 k( 205) = ( 0.3716216 0.3716216 0.3716216), wk = 0.0030395 k( 206) = ( 0.3783784 0.3783784 0.3783784), wk = 0.0030395 k( 207) = ( 0.3851351 0.3851351 0.3851351), wk = 0.0030395 k( 208) = ( 0.3918919 0.3918919 0.3918919), wk = 0.0030395 k( 209) = ( 0.3986486 0.3986486 0.3986486), wk = 0.0030395 k( 210) = ( 0.4054054 0.4054054 0.4054054), wk = 0.0030395 k( 211) = ( 0.4121622 0.4121622 0.4121622), wk = 0.0030395 k( 212) = ( 0.4189189 0.4189189 0.4189189), wk = 0.0030395 k( 213) = ( 0.4256757 0.4256757 0.4256757), wk = 0.0030395 k( 214) = ( 0.4324324 0.4324324 0.4324324), wk = 0.0030395 k( 215) = ( 0.4391892 0.4391892 0.4391892), wk = 0.0030395 k( 216) = ( 0.4459459 0.4459459 0.4459459), wk = 0.0030395 k( 217) = ( 0.4527027 0.4527027 0.4527027), wk = 0.0030395 k( 218) = ( 0.4594595 0.4594595 0.4594595), wk = 0.0030395 k( 219) = ( 0.4662162 0.4662162 0.4662162), wk = 0.0030395 k( 220) = ( 0.4729730 0.4729730 0.4729730), wk = 0.0030395 k( 221) = ( 0.4797297 0.4797297 0.4797297), wk = 0.0030395 k( 222) = ( 0.4864865 0.4864865 0.4864865), wk = 0.0030395 k( 223) = ( 0.4932432 0.4932432 0.4932432), wk = 0.0030395 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 226) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030395 k( 227) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030395 k( 228) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030395 k( 229) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030395 k( 230) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030395 k( 231) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030395 k( 232) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030395 k( 233) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030395 k( 234) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030395 k( 235) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030395 k( 236) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030395 k( 237) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030395 k( 238) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030395 k( 239) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030395 k( 240) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030395 k( 241) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030395 k( 242) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030395 k( 243) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030395 k( 244) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030395 k( 245) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030395 k( 246) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030395 k( 247) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030395 k( 248) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030395 k( 249) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030395 k( 250) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030395 k( 251) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030395 k( 252) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030395 k( 253) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030395 k( 254) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030395 k( 255) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030395 k( 256) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030395 k( 257) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030395 k( 258) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030395 k( 259) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030395 k( 260) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030395 k( 261) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030395 k( 262) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030395 k( 263) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030395 k( 264) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030395 k( 265) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030395 k( 266) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030395 k( 267) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030395 k( 268) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030395 k( 269) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030395 k( 270) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030395 k( 271) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030395 k( 272) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030395 k( 273) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030395 k( 274) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030395 k( 275) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030395 k( 276) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030395 k( 277) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030395 k( 278) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030395 k( 279) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030395 k( 280) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030395 k( 281) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030395 k( 282) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030395 k( 283) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030395 k( 284) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030395 k( 285) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 0.0116279), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 0.0232558), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 0.0348837), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 0.0465116), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 0.0581395), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 0.0697674), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 0.0813954), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 0.0930233), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 0.1046512), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 0.1162791), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 0.1279070), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 0.1395349), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 0.1511628), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 0.1627907), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 0.1744186), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 0.1860465), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 0.1976744), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 0.2093023), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 0.2209302), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 0.2325581), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 0.2441860), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 0.2558140), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 0.2674419), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 0.2790698), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 0.2906977), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 0.3023256), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 0.3139535), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 0.3255814), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 0.3372093), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 0.3488372), wk = 0.0030395 k( 317) = ( 0.5000000 0.5000000 0.3604651), wk = 0.0030395 k( 318) = ( 0.5000000 0.5000000 0.3720930), wk = 0.0030395 k( 319) = ( 0.5000000 0.5000000 0.3837209), wk = 0.0030395 k( 320) = ( 0.5000000 0.5000000 0.3953488), wk = 0.0030395 k( 321) = ( 0.5000000 0.5000000 0.4069767), wk = 0.0030395 k( 322) = ( 0.5000000 0.5000000 0.4186047), wk = 0.0030395 k( 323) = ( 0.5000000 0.5000000 0.4302326), wk = 0.0030395 k( 324) = ( 0.5000000 0.5000000 0.4418605), wk = 0.0030395 k( 325) = ( 0.5000000 0.5000000 0.4534884), wk = 0.0030395 k( 326) = ( 0.5000000 0.5000000 0.4651163), wk = 0.0030395 k( 327) = ( 0.5000000 0.5000000 0.4767442), wk = 0.0030395 k( 328) = ( 0.5000000 0.5000000 0.4883721), wk = 0.0030395 k( 329) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 Dense grid: 24837 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 691) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 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 : ./SrTe.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 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.7 secs Computing kpt #: 14 total cpu time spent up to now is 5.9 secs Computing kpt #: 15 total cpu time spent up to now is 6.0 secs Computing kpt #: 16 total cpu time spent up to now is 6.1 secs Computing kpt #: 17 total cpu time spent up to now is 6.3 secs Computing kpt #: 18 total cpu time spent up to now is 6.4 secs Computing kpt #: 19 total cpu time spent up to now is 6.6 secs Computing kpt #: 20 total cpu time spent up to now is 6.7 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.0 secs Computing kpt #: 23 total cpu time spent up to now is 7.1 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.4 secs Computing kpt #: 26 total cpu time spent up to now is 7.5 secs Computing kpt #: 27 total cpu time spent up to now is 7.6 secs Computing kpt #: 28 total cpu time spent up to now is 7.8 secs Computing kpt #: 29 total cpu time spent up to now is 8.0 secs Computing kpt #: 30 total cpu time spent up to now is 8.1 secs Computing kpt #: 31 total cpu time spent up to now is 8.2 secs Computing kpt #: 32 total cpu time spent up to now is 8.4 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.8 secs Computing kpt #: 36 total cpu time spent up to now is 9.0 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 9.3 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 9.6 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 10.4 secs Computing kpt #: 43 total cpu time spent up to now is 10.6 secs Computing kpt #: 44 total cpu time spent up to now is 10.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.8 secs Computing kpt #: 46 total cpu time spent up to now is 11.0 secs Computing kpt #: 47 total cpu time spent up to now is 11.1 secs Computing kpt #: 48 total cpu time spent up to now is 11.2 secs Computing kpt #: 49 total cpu time spent up to now is 11.4 secs Computing kpt #: 50 total cpu time spent up to now is 11.5 secs Computing kpt #: 51 total cpu time spent up to now is 11.6 secs Computing kpt #: 52 total cpu time spent up to now is 11.8 secs Computing kpt #: 53 total cpu time spent up to now is 11.9 secs Computing kpt #: 54 total cpu time spent up to now is 12.0 secs Computing kpt #: 55 total cpu time spent up to now is 12.2 secs Computing kpt #: 56 total cpu time spent up to now is 12.3 secs Computing kpt #: 57 total cpu time spent up to now is 12.4 secs Computing kpt #: 58 total cpu time spent up to now is 12.5 secs Computing kpt #: 59 total cpu time spent up to now is 12.6 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 12.9 secs Computing kpt #: 63 total cpu time spent up to now is 13.0 secs Computing kpt #: 64 total cpu time spent up to now is 13.1 secs Computing kpt #: 65 total cpu time spent up to now is 13.2 secs Computing kpt #: 66 total cpu time spent up to now is 13.4 secs Computing kpt #: 67 total cpu time spent up to now is 13.5 secs Computing kpt #: 68 total cpu time spent up to now is 13.6 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 13.9 secs Computing kpt #: 72 total cpu time spent up to now is 14.0 secs Computing kpt #: 73 total cpu time spent up to now is 14.1 secs Computing kpt #: 74 total cpu time spent up to now is 14.2 secs Computing kpt #: 75 total cpu time spent up to now is 14.3 secs Computing kpt #: 76 total cpu time spent up to now is 14.4 secs Computing kpt #: 77 total cpu time spent up to now is 14.5 secs Computing kpt #: 78 total cpu time spent up to now is 14.6 secs Computing kpt #: 79 total cpu time spent up to now is 14.7 secs Computing kpt #: 80 total cpu time spent up to now is 14.8 secs Computing kpt #: 81 total cpu time spent up to now is 14.9 secs Computing kpt #: 82 total cpu time spent up to now is 15.0 secs Computing kpt #: 83 total cpu time spent up to now is 15.1 secs Computing kpt #: 84 total cpu time spent up to now is 15.2 secs Computing kpt #: 85 total cpu time spent up to now is 15.3 secs Computing kpt #: 86 total cpu time spent up to now is 15.4 secs Computing kpt #: 87 total cpu time spent up to now is 15.5 secs Computing kpt #: 88 total cpu time spent up to now is 15.6 secs Computing kpt #: 89 total cpu time spent up to now is 15.7 secs Computing kpt #: 90 total cpu time spent up to now is 15.8 secs Computing kpt #: 91 total cpu time spent up to now is 15.9 secs Computing kpt #: 92 total cpu time spent up to now is 16.0 secs Computing kpt #: 93 total cpu time spent up to now is 16.1 secs Computing kpt #: 94 total cpu time spent up to now is 16.2 secs Computing kpt #: 95 total cpu time spent up to now is 16.3 secs Computing kpt #: 96 total cpu time spent up to now is 16.4 secs Computing kpt #: 97 total cpu time spent up to now is 16.5 secs Computing kpt #: 98 total cpu time spent up to now is 16.6 secs Computing kpt #: 99 total cpu time spent up to now is 16.7 secs Computing kpt #: 100 total cpu time spent up to now is 16.8 secs Computing kpt #: 101 total cpu time spent up to now is 16.9 secs Computing kpt #: 102 total cpu time spent up to now is 17.0 secs Computing kpt #: 103 total cpu time spent up to now is 17.1 secs Computing kpt #: 104 total cpu time spent up to now is 17.2 secs Computing kpt #: 105 total cpu time spent up to now is 17.3 secs Computing kpt #: 106 total cpu time spent up to now is 17.4 secs Computing kpt #: 107 total cpu time spent up to now is 17.5 secs Computing kpt #: 108 total cpu time spent up to now is 17.6 secs Computing kpt #: 109 total cpu time spent up to now is 17.8 secs Computing kpt #: 110 total cpu time spent up to now is 17.9 secs Computing kpt #: 111 total cpu time spent up to now is 18.0 secs Computing kpt #: 112 total cpu time spent up to now is 18.1 secs Computing kpt #: 113 total cpu time spent up to now is 18.2 secs Computing kpt #: 114 total cpu time spent up to now is 18.3 secs Computing kpt #: 115 total cpu time spent up to now is 18.4 secs Computing kpt #: 116 total cpu time spent up to now is 18.5 secs Computing kpt #: 117 total cpu time spent up to now is 18.6 secs Computing kpt #: 118 total cpu time spent up to now is 18.7 secs Computing kpt #: 119 total cpu time spent up to now is 18.8 secs Computing kpt #: 120 total cpu time spent up to now is 18.9 secs Computing kpt #: 121 total cpu time spent up to now is 19.0 secs Computing kpt #: 122 total cpu time spent up to now is 19.2 secs Computing kpt #: 123 total cpu time spent up to now is 19.3 secs Computing kpt #: 124 total cpu time spent up to now is 19.4 secs Computing kpt #: 125 total cpu time spent up to now is 19.5 secs Computing kpt #: 126 total cpu time spent up to now is 19.6 secs Computing kpt #: 127 total cpu time spent up to now is 19.7 secs Computing kpt #: 128 total cpu time spent up to now is 19.8 secs Computing kpt #: 129 total cpu time spent up to now is 20.0 secs Computing kpt #: 130 total cpu time spent up to now is 20.1 secs Computing kpt #: 131 total cpu time spent up to now is 20.3 secs Computing kpt #: 132 total cpu time spent up to now is 20.4 secs Computing kpt #: 133 total cpu time spent up to now is 20.6 secs Computing kpt #: 134 total cpu time spent up to now is 20.7 secs Computing kpt #: 135 total cpu time spent up to now is 20.9 secs Computing kpt #: 136 total cpu time spent up to now is 21.0 secs Computing kpt #: 137 total cpu time spent up to now is 21.2 secs Computing kpt #: 138 total cpu time spent up to now is 21.4 secs Computing kpt #: 139 total cpu time spent up to now is 21.6 secs Computing kpt #: 140 total cpu time spent up to now is 21.7 secs Computing kpt #: 141 total cpu time spent up to now is 21.9 secs Computing kpt #: 142 total cpu time spent up to now is 22.1 secs Computing kpt #: 143 total cpu time spent up to now is 22.2 secs Computing kpt #: 144 total cpu time spent up to now is 22.4 secs Computing kpt #: 145 total cpu time spent up to now is 22.6 secs Computing kpt #: 146 total cpu time spent up to now is 22.8 secs Computing kpt #: 147 total cpu time spent up to now is 23.0 secs Computing kpt #: 148 total cpu time spent up to now is 23.1 secs Computing kpt #: 149 total cpu time spent up to now is 23.2 secs Computing kpt #: 150 total cpu time spent up to now is 23.3 secs Computing kpt #: 151 total cpu time spent up to now is 23.5 secs Computing kpt #: 152 total cpu time spent up to now is 23.7 secs Computing kpt #: 153 total cpu time spent up to now is 23.9 secs Computing kpt #: 154 total cpu time spent up to now is 24.1 secs Computing kpt #: 155 total cpu time spent up to now is 24.3 secs Computing kpt #: 156 total cpu time spent up to now is 24.4 secs Computing kpt #: 157 total cpu time spent up to now is 24.6 secs Computing kpt #: 158 total cpu time spent up to now is 24.8 secs Computing kpt #: 159 total cpu time spent up to now is 25.0 secs Computing kpt #: 160 total cpu time spent up to now is 25.2 secs Computing kpt #: 161 total cpu time spent up to now is 25.4 secs Computing kpt #: 162 total cpu time spent up to now is 25.6 secs Computing kpt #: 163 total cpu time spent up to now is 25.8 secs Computing kpt #: 164 total cpu time spent up to now is 25.9 secs Computing kpt #: 165 total cpu time spent up to now is 26.0 secs Computing kpt #: 166 total cpu time spent up to now is 26.2 secs Computing kpt #: 167 total cpu time spent up to now is 26.4 secs Computing kpt #: 168 total cpu time spent up to now is 26.6 secs Computing kpt #: 169 total cpu time spent up to now is 26.8 secs Computing kpt #: 170 total cpu time spent up to now is 26.9 secs Computing kpt #: 171 total cpu time spent up to now is 27.0 secs Computing kpt #: 172 total cpu time spent up to now is 27.1 secs Computing kpt #: 173 total cpu time spent up to now is 27.2 secs Computing kpt #: 174 total cpu time spent up to now is 27.3 secs Computing kpt #: 175 total cpu time spent up to now is 27.4 secs Computing kpt #: 176 total cpu time spent up to now is 27.6 secs Computing kpt #: 177 total cpu time spent up to now is 27.7 secs Computing kpt #: 178 total cpu time spent up to now is 27.8 secs Computing kpt #: 179 total cpu time spent up to now is 27.9 secs Computing kpt #: 180 total cpu time spent up to now is 28.0 secs Computing kpt #: 181 total cpu time spent up to now is 28.1 secs Computing kpt #: 182 total cpu time spent up to now is 28.2 secs Computing kpt #: 183 total cpu time spent up to now is 28.3 secs Computing kpt #: 184 total cpu time spent up to now is 28.4 secs Computing kpt #: 185 total cpu time spent up to now is 28.5 secs Computing kpt #: 186 total cpu time spent up to now is 28.6 secs Computing kpt #: 187 total cpu time spent up to now is 28.7 secs Computing kpt #: 188 total cpu time spent up to now is 28.8 secs Computing kpt #: 189 total cpu time spent up to now is 28.9 secs Computing kpt #: 190 total cpu time spent up to now is 29.0 secs Computing kpt #: 191 total cpu time spent up to now is 29.1 secs Computing kpt #: 192 total cpu time spent up to now is 29.2 secs Computing kpt #: 193 total cpu time spent up to now is 29.3 secs Computing kpt #: 194 total cpu time spent up to now is 29.4 secs Computing kpt #: 195 total cpu time spent up to now is 29.5 secs Computing kpt #: 196 total cpu time spent up to now is 29.6 secs Computing kpt #: 197 total cpu time spent up to now is 29.8 secs Computing kpt #: 198 total cpu time spent up to now is 29.9 secs Computing kpt #: 199 total cpu time spent up to now is 30.0 secs Computing kpt #: 200 total cpu time spent up to now is 30.1 secs Computing kpt #: 201 total cpu time spent up to now is 30.2 secs Computing kpt #: 202 total cpu time spent up to now is 30.3 secs Computing kpt #: 203 total cpu time spent up to now is 30.4 secs Computing kpt #: 204 total cpu time spent up to now is 30.5 secs Computing kpt #: 205 total cpu time spent up to now is 30.6 secs Computing kpt #: 206 total cpu time spent up to now is 30.8 secs Computing kpt #: 207 total cpu time spent up to now is 30.9 secs Computing kpt #: 208 total cpu time spent up to now is 31.0 secs Computing kpt #: 209 total cpu time spent up to now is 31.1 secs Computing kpt #: 210 total cpu time spent up to now is 31.2 secs Computing kpt #: 211 total cpu time spent up to now is 31.3 secs Computing kpt #: 212 total cpu time spent up to now is 31.5 secs Computing kpt #: 213 total cpu time spent up to now is 31.6 secs Computing kpt #: 214 total cpu time spent up to now is 31.7 secs Computing kpt #: 215 total cpu time spent up to now is 31.9 secs Computing kpt #: 216 total cpu time spent up to now is 32.0 secs Computing kpt #: 217 total cpu time spent up to now is 32.2 secs Computing kpt #: 218 total cpu time spent up to now is 32.3 secs Computing kpt #: 219 total cpu time spent up to now is 32.4 secs Computing kpt #: 220 total cpu time spent up to now is 32.6 secs Computing kpt #: 221 total cpu time spent up to now is 32.7 secs Computing kpt #: 222 total cpu time spent up to now is 32.8 secs Computing kpt #: 223 total cpu time spent up to now is 33.0 secs Computing kpt #: 224 total cpu time spent up to now is 33.1 secs Computing kpt #: 225 total cpu time spent up to now is 33.2 secs Computing kpt #: 226 total cpu time spent up to now is 33.4 secs Computing kpt #: 227 total cpu time spent up to now is 33.5 secs Computing kpt #: 228 total cpu time spent up to now is 33.7 secs Computing kpt #: 229 total cpu time spent up to now is 33.8 secs Computing kpt #: 230 total cpu time spent up to now is 34.0 secs Computing kpt #: 231 total cpu time spent up to now is 34.1 secs Computing kpt #: 232 total cpu time spent up to now is 34.2 secs Computing kpt #: 233 total cpu time spent up to now is 34.3 secs Computing kpt #: 234 total cpu time spent up to now is 34.4 secs Computing kpt #: 235 total cpu time spent up to now is 34.6 secs Computing kpt #: 236 total cpu time spent up to now is 34.7 secs Computing kpt #: 237 total cpu time spent up to now is 34.8 secs Computing kpt #: 238 total cpu time spent up to now is 34.9 secs Computing kpt #: 239 total cpu time spent up to now is 35.1 secs Computing kpt #: 240 total cpu time spent up to now is 35.2 secs Computing kpt #: 241 total cpu time spent up to now is 35.3 secs Computing kpt #: 242 total cpu time spent up to now is 35.4 secs Computing kpt #: 243 total cpu time spent up to now is 35.5 secs Computing kpt #: 244 total cpu time spent up to now is 35.7 secs Computing kpt #: 245 total cpu time spent up to now is 35.8 secs Computing kpt #: 246 total cpu time spent up to now is 35.9 secs Computing kpt #: 247 total cpu time spent up to now is 36.0 secs Computing kpt #: 248 total cpu time spent up to now is 36.1 secs Computing kpt #: 249 total cpu time spent up to now is 36.2 secs Computing kpt #: 250 total cpu time spent up to now is 36.3 secs Computing kpt #: 251 total cpu time spent up to now is 36.4 secs Computing kpt #: 252 total cpu time spent up to now is 36.6 secs Computing kpt #: 253 total cpu time spent up to now is 36.7 secs Computing kpt #: 254 total cpu time spent up to now is 36.8 secs Computing kpt #: 255 total cpu time spent up to now is 36.9 secs Computing kpt #: 256 total cpu time spent up to now is 37.0 secs Computing kpt #: 257 total cpu time spent up to now is 37.1 secs Computing kpt #: 258 total cpu time spent up to now is 37.2 secs Computing kpt #: 259 total cpu time spent up to now is 37.3 secs Computing kpt #: 260 total cpu time spent up to now is 37.4 secs Computing kpt #: 261 total cpu time spent up to now is 37.6 secs Computing kpt #: 262 total cpu time spent up to now is 37.7 secs Computing kpt #: 263 total cpu time spent up to now is 37.8 secs Computing kpt #: 264 total cpu time spent up to now is 37.9 secs Computing kpt #: 265 total cpu time spent up to now is 38.0 secs Computing kpt #: 266 total cpu time spent up to now is 38.1 secs Computing kpt #: 267 total cpu time spent up to now is 38.2 secs Computing kpt #: 268 total cpu time spent up to now is 38.4 secs Computing kpt #: 269 total cpu time spent up to now is 38.5 secs Computing kpt #: 270 total cpu time spent up to now is 38.6 secs Computing kpt #: 271 total cpu time spent up to now is 38.7 secs Computing kpt #: 272 total cpu time spent up to now is 38.8 secs Computing kpt #: 273 total cpu time spent up to now is 38.9 secs Computing kpt #: 274 total cpu time spent up to now is 39.0 secs Computing kpt #: 275 total cpu time spent up to now is 39.1 secs Computing kpt #: 276 total cpu time spent up to now is 39.2 secs Computing kpt #: 277 total cpu time spent up to now is 39.3 secs Computing kpt #: 278 total cpu time spent up to now is 39.4 secs Computing kpt #: 279 total cpu time spent up to now is 39.6 secs Computing kpt #: 280 total cpu time spent up to now is 39.7 secs Computing kpt #: 281 total cpu time spent up to now is 39.8 secs Computing kpt #: 282 total cpu time spent up to now is 40.0 secs Computing kpt #: 283 total cpu time spent up to now is 40.1 secs Computing kpt #: 284 total cpu time spent up to now is 40.2 secs Computing kpt #: 285 total cpu time spent up to now is 40.4 secs Computing kpt #: 286 total cpu time spent up to now is 40.5 secs Computing kpt #: 287 total cpu time spent up to now is 40.6 secs Computing kpt #: 288 total cpu time spent up to now is 40.7 secs Computing kpt #: 289 total cpu time spent up to now is 40.8 secs Computing kpt #: 290 total cpu time spent up to now is 40.8 secs Computing kpt #: 291 total cpu time spent up to now is 40.9 secs Computing kpt #: 292 total cpu time spent up to now is 41.0 secs Computing kpt #: 293 total cpu time spent up to now is 41.1 secs Computing kpt #: 294 total cpu time spent up to now is 41.2 secs Computing kpt #: 295 total cpu time spent up to now is 41.3 secs Computing kpt #: 296 total cpu time spent up to now is 41.4 secs Computing kpt #: 297 total cpu time spent up to now is 41.5 secs Computing kpt #: 298 total cpu time spent up to now is 41.6 secs Computing kpt #: 299 total cpu time spent up to now is 41.7 secs Computing kpt #: 300 total cpu time spent up to now is 41.8 secs Computing kpt #: 301 total cpu time spent up to now is 41.8 secs Computing kpt #: 302 total cpu time spent up to now is 41.9 secs Computing kpt #: 303 total cpu time spent up to now is 42.0 secs Computing kpt #: 304 total cpu time spent up to now is 42.1 secs Computing kpt #: 305 total cpu time spent up to now is 42.2 secs Computing kpt #: 306 total cpu time spent up to now is 42.3 secs Computing kpt #: 307 total cpu time spent up to now is 42.4 secs Computing kpt #: 308 total cpu time spent up to now is 42.5 secs Computing kpt #: 309 total cpu time spent up to now is 42.6 secs Computing kpt #: 310 total cpu time spent up to now is 42.7 secs Computing kpt #: 311 total cpu time spent up to now is 42.8 secs Computing kpt #: 312 total cpu time spent up to now is 42.9 secs Computing kpt #: 313 total cpu time spent up to now is 43.0 secs Computing kpt #: 314 total cpu time spent up to now is 43.1 secs Computing kpt #: 315 total cpu time spent up to now is 43.2 secs Computing kpt #: 316 total cpu time spent up to now is 43.4 secs Computing kpt #: 317 total cpu time spent up to now is 43.5 secs Computing kpt #: 318 total cpu time spent up to now is 43.6 secs Computing kpt #: 319 total cpu time spent up to now is 43.7 secs Computing kpt #: 320 total cpu time spent up to now is 43.8 secs Computing kpt #: 321 total cpu time spent up to now is 43.9 secs Computing kpt #: 322 total cpu time spent up to now is 44.0 secs Computing kpt #: 323 total cpu time spent up to now is 44.2 secs Computing kpt #: 324 total cpu time spent up to now is 44.3 secs Computing kpt #: 325 total cpu time spent up to now is 44.4 secs Computing kpt #: 326 total cpu time spent up to now is 44.6 secs Computing kpt #: 327 total cpu time spent up to now is 44.8 secs Computing kpt #: 328 total cpu time spent up to now is 45.0 secs Computing kpt #: 329 total cpu time spent up to now is 45.2 secs ethr = 6.25E-08, avg # of iterations = 20.6 total cpu time spent up to now is 45.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1874 -7.1874 -6.0440 -6.0440 -6.0440 -6.0440 -1.3096 -1.3096 9.7490 9.7490 10.7122 10.7122 10.7122 10.7122 11.1060 11.1060 11.1060 11.1060 14.8570 14.8570 16.2509 16.2509 k = 0.0000 0.0116-0.0000 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1876 -7.1876 -6.0447 -6.0447 -6.0439 -6.0439 -1.3079 -1.3079 9.7427 9.7427 10.6819 10.6819 10.7111 10.7111 11.1071 11.1071 11.1377 11.1377 14.8651 14.8651 16.2515 16.2516 k = 0.0000 0.0233-0.0000 ( 1423 PWs) bands (ev): -24.4520 -24.4520 -7.1883 -7.1883 -6.0468 -6.0468 -6.0436 -6.0436 -1.3028 -1.3028 9.7231 9.7231 10.6110 10.6110 10.7079 10.7079 11.1105 11.1105 11.2133 11.2133 14.8891 14.8891 16.2532 16.2534 k = 0.0000 0.0349-0.0000 ( 1443 PWs) bands (ev): -24.4518 -24.4518 -7.1894 -7.1894 -6.0502 -6.0502 -6.0432 -6.0432 -1.2943 -1.2943 9.6892 9.6892 10.5261 10.5261 10.7027 10.7027 11.1162 11.1162 11.3080 11.3080 14.9285 14.9285 16.2560 16.2561 k = 0.0000 0.0465-0.0000 ( 1451 PWs) bands (ev): -24.4515 -24.4515 -7.1910 -7.1910 -6.0549 -6.0549 -6.0425 -6.0425 -1.2825 -1.2825 9.6392 9.6392 10.4410 10.4410 10.6954 10.6954 11.1241 11.1241 11.4102 11.4102 14.9827 14.9827 16.2601 16.2615 k = 0.0000 0.0581-0.0000 ( 1450 PWs) bands (ev): -24.4511 -24.4511 -7.1930 -7.1930 -6.0608 -6.0608 -6.0417 -6.0417 -1.2674 -1.2674 9.5718 9.5718 10.3623 10.3623 10.6861 10.6861 11.1343 11.1343 11.5155 11.5155 15.0507 15.0507 16.2654 16.2655 k = 0.0000 0.0698-0.0000 ( 1442 PWs) bands (ev): -24.4505 -24.4505 -7.1954 -7.1954 -6.0679 -6.0679 -6.0407 -6.0407 -1.2491 -1.2491 9.4865 9.4865 10.2934 10.2934 10.6748 10.6748 11.1466 11.1466 11.6220 11.6220 15.1312 15.1312 16.2722 16.2724 k = 0.0000 0.0814-0.0000 ( 1442 PWs) bands (ev): -24.4499 -24.4499 -7.1983 -7.1983 -6.0762 -6.0762 -6.0396 -6.0396 -1.2277 -1.2277 9.3845 9.3845 10.2347 10.2347 10.6617 10.6617 11.1612 11.1612 11.7293 11.7293 15.2231 15.2231 16.2805 16.2809 k = 0.0000 0.0930-0.0000 ( 1446 PWs) bands (ev): -24.4493 -24.4493 -7.2017 -7.2017 -6.0854 -6.0854 -6.0383 -6.0383 -1.2032 -1.2032 9.2681 9.2681 10.1851 10.1851 10.6467 10.6467 11.1780 11.1780 11.8371 11.8371 15.3248 15.3248 16.2905 16.2907 k = 0.0000 0.1047-0.0000 ( 1446 PWs) bands (ev): -24.4485 -24.4485 -7.2056 -7.2056 -6.0955 -6.0955 -6.0368 -6.0368 -1.1758 -1.1758 9.1402 9.1402 10.1429 10.1429 10.6300 10.6300 11.1970 11.1970 11.9457 11.9457 15.4349 15.4349 16.3024 16.3024 k = 0.0000 0.1163-0.0000 ( 1446 PWs) bands (ev): -24.4477 -24.4477 -7.2099 -7.2099 -6.1065 -6.1065 -6.0352 -6.0352 -1.1456 -1.1456 9.0034 9.0034 10.1060 10.1060 10.6117 10.6117 11.2181 11.2181 12.0555 12.0555 15.5518 15.5518 16.3158 16.3162 k = 0.0000 0.1279-0.0000 ( 1446 PWs) bands (ev): -24.4468 -24.4468 -7.2147 -7.2147 -6.1181 -6.1181 -6.0334 -6.0334 -1.1126 -1.1126 8.8602 8.8602 10.0730 10.0730 10.5919 10.5919 11.2414 11.2414 12.1667 12.1667 15.6741 15.6741 16.3282 16.3319 k = 0.0000 0.1395-0.0000 ( 1450 PWs) bands (ev): -24.4458 -24.4458 -7.2200 -7.2200 -6.1303 -6.1303 -6.0315 -6.0315 -1.0771 -1.0771 8.7124 8.7124 10.0426 10.0426 10.5707 10.5707 11.2667 11.2667 12.2799 12.2799 15.8002 15.8002 16.3416 16.3509 k = 0.0000 0.1512-0.0000 ( 1450 PWs) bands (ev): -24.4448 -24.4448 -7.2258 -7.2258 -6.1429 -6.1429 -6.0295 -6.0295 -1.0391 -1.0391 8.5615 8.5615 10.0139 10.0139 10.5483 10.5483 11.2941 11.2941 12.3954 12.3954 15.9284 15.9284 16.3558 16.3558 k = 0.0000 0.1628-0.0000 ( 1450 PWs) bands (ev): -24.4437 -24.4437 -7.2320 -7.2320 -6.1559 -6.1559 -6.0274 -6.0274 -0.9989 -0.9989 8.4087 8.4087 9.9865 9.9865 10.5247 10.5247 11.3235 11.3235 12.5134 12.5134 16.0567 16.0567 16.3708 16.3708 k = 0.0000 0.1744-0.0000 ( 1450 PWs) bands (ev): -24.4425 -24.4425 -7.2387 -7.2387 -6.1691 -6.1691 -6.0252 -6.0252 -0.9565 -0.9565 8.2548 8.2548 9.9598 9.9598 10.5001 10.5001 11.3548 11.3548 12.6344 12.6344 16.1823 16.1823 16.3864 16.3864 k = 0.0000 0.1860-0.0000 ( 1442 PWs) bands (ev): -24.4413 -24.4413 -7.2458 -7.2458 -6.1824 -6.1824 -6.0229 -6.0229 -0.9122 -0.9122 8.1007 8.1007 9.9336 9.9336 10.4746 10.4746 11.3881 11.3881 12.7586 12.7586 16.2990 16.2990 16.4026 16.4026 k = 0.0000 0.1977-0.0000 ( 1446 PWs) bands (ev): -24.4401 -24.4401 -7.2534 -7.2534 -6.1956 -6.1956 -6.0205 -6.0205 -0.8660 -0.8660 7.9470 7.9470 9.9078 9.9078 10.4484 10.4484 11.4231 11.4231 12.8861 12.8861 16.3936 16.3936 16.4192 16.4192 k = 0.0000 0.2093-0.0000 ( 1446 PWs) bands (ev): -24.4389 -24.4389 -7.2613 -7.2613 -6.2088 -6.2088 -6.0181 -6.0181 -0.8183 -0.8183 7.7942 7.7942 9.8823 9.8823 10.4217 10.4217 11.4600 11.4600 13.0172 13.0172 16.4364 16.4364 16.4581 16.4581 k = 0.0000 0.2209-0.0000 ( 1442 PWs) bands (ev): -24.4376 -24.4376 -7.2697 -7.2697 -6.2218 -6.2218 -6.0156 -6.0156 -0.7691 -0.7691 7.6429 7.6429 9.8570 9.8570 10.3946 10.3946 11.4985 11.4985 13.1519 13.1519 16.4539 16.4539 16.5069 16.5069 k = 0.0000 0.2326-0.0000 ( 1442 PWs) bands (ev): -24.4363 -24.4363 -7.2784 -7.2784 -6.2345 -6.2345 -6.0131 -6.0131 -0.7186 -0.7186 7.4935 7.4935 9.8319 9.8319 10.3672 10.3672 11.5386 11.5386 13.2903 13.2903 16.4717 16.4717 16.5516 16.5516 k = 0.0000 0.2442-0.0000 ( 1446 PWs) bands (ev): -24.4350 -24.4350 -7.2874 -7.2874 -6.2468 -6.2468 -6.0105 -6.0105 -0.6671 -0.6671 7.3465 7.3465 9.8072 9.8072 10.3397 10.3397 11.5802 11.5802 13.4324 13.4324 16.4898 16.4898 16.5966 16.5966 k = 0.0000 0.2558-0.0000 ( 1446 PWs) bands (ev): -24.4337 -24.4337 -7.2966 -7.2966 -6.2588 -6.2588 -6.0079 -6.0079 -0.6148 -0.6148 7.2021 7.2021 9.7828 9.7828 10.3122 10.3122 11.6232 11.6232 13.5782 13.5782 16.5081 16.5081 16.6432 16.6432 k = 0.0000 0.2674-0.0000 ( 1446 PWs) bands (ev): -24.4324 -24.4324 -7.3060 -7.3060 -6.2702 -6.2702 -6.0054 -6.0054 -0.5619 -0.5619 7.0608 7.0608 9.7587 9.7587 10.2849 10.2849 11.6674 11.6674 13.7278 13.7278 16.5264 16.5264 16.6923 16.6923 k = 0.0000 0.2791-0.0000 ( 1454 PWs) bands (ev): -24.4311 -24.4311 -7.3156 -7.3156 -6.2811 -6.2811 -6.0029 -6.0029 -0.5086 -0.5086 6.9229 6.9229 9.7352 9.7352 10.2579 10.2579 11.7127 11.7127 13.8809 13.8809 16.5448 16.5448 16.7440 16.7440 k = 0.0000 0.2907-0.0000 ( 1454 PWs) bands (ev): -24.4298 -24.4298 -7.3253 -7.3253 -6.2915 -6.2915 -6.0004 -6.0004 -0.4551 -0.4551 6.7887 6.7887 9.7122 9.7122 10.2314 10.2314 11.7590 11.7590 14.0375 14.0375 16.5629 16.5629 16.7986 16.7986 k = 0.0000 0.3023-0.0000 ( 1458 PWs) bands (ev): -24.4285 -24.4285 -7.3349 -7.3349 -6.3013 -6.3013 -5.9979 -5.9979 -0.4018 -0.4018 6.6587 6.6587 9.6898 9.6898 10.2056 10.2056 11.8059 11.8059 14.1974 14.1974 16.5808 16.5808 16.8560 16.8560 k = 0.0000 0.3140-0.0000 ( 1458 PWs) bands (ev): -24.4273 -24.4273 -7.3445 -7.3445 -6.3105 -6.3105 -5.9955 -5.9955 -0.3489 -0.3489 6.5332 6.5332 9.6681 9.6681 10.1804 10.1804 11.8534 11.8534 14.3605 14.3605 16.5980 16.5980 16.8268 16.8268 k = 0.0000 0.3256-0.0000 ( 1458 PWs) bands (ev): -24.4261 -24.4261 -7.3540 -7.3540 -6.3191 -6.3191 -5.9932 -5.9932 -0.2967 -0.2967 6.4125 6.4125 9.6472 9.6472 10.1561 10.1561 11.9011 11.9011 14.5265 14.5265 16.6124 16.6124 16.7037 16.7037 k = 0.0000 0.3372-0.0000 ( 1458 PWs) bands (ev): -24.4250 -24.4250 -7.3633 -7.3633 -6.3271 -6.3271 -5.9909 -5.9909 -0.2454 -0.2454 6.2969 6.2969 9.6272 9.6272 10.1328 10.1328 11.9489 11.9489 14.6952 14.6952 16.5701 16.5701 16.6414 16.6414 k = 0.0000 0.3488-0.0000 ( 1458 PWs) bands (ev): -24.4239 -24.4239 -7.3724 -7.3724 -6.3345 -6.3345 -5.9888 -5.9888 -0.1955 -0.1955 6.1870 6.1870 9.6082 9.6082 10.1106 10.1106 11.9963 11.9963 14.8662 14.8662 16.4582 16.4582 16.6533 16.6533 k = 0.0000 0.3605-0.0000 ( 1458 PWs) bands (ev): -24.4228 -24.4228 -7.3811 -7.3811 -6.3412 -6.3412 -5.9867 -5.9867 -0.1473 -0.1473 6.0830 6.0830 9.5903 9.5903 10.0896 10.0896 12.0431 12.0431 15.0391 15.0391 16.3483 16.3483 16.6682 16.6682 k = 0.0000 0.3721-0.0000 ( 1462 PWs) bands (ev): -24.4219 -24.4219 -7.3893 -7.3893 -6.3474 -6.3474 -5.9848 -5.9848 -0.1010 -0.1010 5.9853 5.9853 9.5735 9.5735 10.0699 10.0699 12.0888 12.0888 15.2136 15.2136 16.2439 16.2439 16.6829 16.6829 k = 0.0000 0.3837-0.0000 ( 1458 PWs) bands (ev): -24.4209 -24.4209 -7.3971 -7.3971 -6.3529 -6.3529 -5.9830 -5.9830 -0.0571 -0.0571 5.8943 5.8943 9.5578 9.5578 10.0516 10.0516 12.1331 12.1331 15.3890 15.3890 16.1459 16.1459 16.6968 16.6968 k = 0.0000 0.3953-0.0000 ( 1458 PWs) bands (ev): -24.4201 -24.4201 -7.4044 -7.4044 -6.3579 -6.3579 -5.9814 -5.9814 -0.0159 -0.0159 5.8104 5.8104 9.5435 9.5435 10.0348 10.0348 12.1755 12.1755 15.5648 15.5648 16.0548 16.0548 16.7098 16.7098 k = 0.0000 0.4070-0.0000 ( 1458 PWs) bands (ev): -24.4193 -24.4193 -7.4111 -7.4111 -6.3623 -6.3623 -5.9799 -5.9799 0.0222 0.0222 5.7341 5.7341 9.5305 9.5305 10.0196 10.0196 12.2155 12.2155 15.7401 15.7401 15.9711 15.9711 16.7217 16.7217 k = 0.0000 0.4186-0.0000 ( 1458 PWs) bands (ev): -24.4186 -24.4186 -7.4171 -7.4171 -6.3661 -6.3661 -5.9785 -5.9785 0.0569 0.0569 5.6656 5.6656 9.5189 9.5189 10.0060 10.0060 12.2525 12.2525 15.8954 15.8954 15.9139 15.9139 16.7325 16.7325 k = 0.0000 0.4302-0.0000 ( 1466 PWs) bands (ev): -24.4180 -24.4180 -7.4225 -7.4225 -6.3694 -6.3694 -5.9773 -5.9773 0.0878 0.0878 5.6054 5.6054 9.5087 9.5087 9.9940 9.9940 12.2861 12.2861 15.8283 15.8283 16.0849 16.0849 16.7420 16.7420 k = 0.0000 0.4419-0.0000 ( 1466 PWs) bands (ev): -24.4175 -24.4175 -7.4270 -7.4270 -6.3722 -6.3722 -5.9763 -5.9763 0.1146 0.1146 5.5538 5.5538 9.5000 9.5000 9.9838 9.9838 12.3157 12.3157 15.7704 15.7704 16.2515 16.2515 16.7502 16.7502 k = 0.0000 0.4535-0.0000 ( 1474 PWs) bands (ev): -24.4171 -24.4171 -7.4308 -7.4308 -6.3744 -6.3744 -5.9755 -5.9755 0.1369 0.1369 5.5111 5.5111 9.4928 9.4928 9.9754 9.9754 12.3408 12.3408 15.7221 15.7221 16.4109 16.4109 16.7570 16.7570 k = 0.0000 0.4651-0.0000 ( 1462 PWs) bands (ev): -24.4168 -24.4168 -7.4338 -7.4338 -6.3762 -6.3762 -5.9748 -5.9748 0.1546 0.1546 5.4775 5.4775 9.4872 9.4872 9.9689 9.9689 12.3609 12.3609 15.6839 15.6839 16.5592 16.5592 16.7624 16.7624 k = 0.0000 0.4767-0.0000 ( 1462 PWs) bands (ev): -24.4165 -24.4165 -7.4360 -7.4360 -6.3774 -6.3774 -5.9744 -5.9744 0.1674 0.1674 5.4534 5.4534 9.4832 9.4832 9.9641 9.9641 12.3755 12.3755 15.6563 15.6563 16.6887 16.6887 16.7663 16.7663 k = 0.0000 0.4884-0.0000 ( 1462 PWs) bands (ev): -24.4164 -24.4164 -7.4373 -7.4373 -6.3781 -6.3781 -5.9741 -5.9741 0.1752 0.1752 5.4389 5.4389 9.4808 9.4808 9.9613 9.9613 12.3844 12.3844 15.6397 15.6397 16.7686 16.7686 16.7848 16.7848 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4163 -24.4163 -7.4377 -7.4377 -6.3784 -6.3784 -5.9740 -5.9740 0.1778 0.1778 5.4340 5.4340 9.4800 9.4800 9.9604 9.9604 12.3874 12.3874 15.6341 15.6341 16.7694 16.7694 16.8223 16.8223 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4163 -24.4163 -7.4377 -7.4377 -6.3784 -6.3784 -5.9740 -5.9740 0.1778 0.1778 5.4340 5.4340 9.4800 9.4800 9.9604 9.9604 12.3874 12.3874 15.6341 15.6341 16.7694 16.7694 16.8223 16.8223 k = 0.0116 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4163 -24.4163 -7.4376 -7.4376 -6.3785 -6.3785 -5.9743 -5.9743 0.1777 0.1777 5.4360 5.4360 9.4782 9.4782 9.9584 9.9584 12.3886 12.3886 15.6412 15.6412 16.7584 16.7584 16.8165 16.8165 k = 0.0233 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4162 -24.4162 -7.4375 -7.4375 -6.3788 -6.3788 -5.9754 -5.9754 0.1775 0.1775 5.4419 5.4419 9.4725 9.4725 9.9528 9.9528 12.3920 12.3920 15.6625 15.6625 16.7266 16.7266 16.7995 16.7995 k = 0.0349 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4159 -24.4159 -7.4371 -7.4371 -6.3792 -6.3792 -5.9771 -5.9771 0.1772 0.1772 5.4516 5.4516 9.4623 9.4623 9.9444 9.9444 12.3976 12.3976 15.6971 15.6971 16.6765 16.6765 16.7724 16.7724 k = 0.0465 0.5000-0.0000 ( 1460 PWs) bands (ev): -24.4156 -24.4156 -7.4367 -7.4367 -6.3799 -6.3799 -5.9794 -5.9794 0.1768 0.1768 5.4653 5.4653 9.4467 9.4467 9.9348 9.9348 12.4052 12.4052 15.7437 15.7437 16.6110 16.6110 16.7376 16.7376 k = 0.0581 0.5000-0.0000 ( 1460 PWs) bands (ev): -24.4152 -24.4152 -7.4362 -7.4362 -6.3808 -6.3808 -5.9823 -5.9823 0.1763 0.1763 5.4827 5.4827 9.4245 9.4245 9.9255 9.9255 12.4146 12.4146 15.8001 15.8001 16.5332 16.5332 16.6982 16.6982 k = 0.0698 0.5000-0.0000 ( 1464 PWs) bands (ev): -24.4147 -24.4147 -7.4355 -7.4355 -6.3818 -6.3818 -5.9858 -5.9858 0.1757 0.1757 5.5039 5.5039 9.3948 9.3948 9.9185 9.9185 12.4255 12.4255 15.8630 15.8630 16.4461 16.4461 16.6587 16.6587 k = 0.0814 0.5000-0.0000 ( 1464 PWs) bands (ev): -24.4142 -24.4142 -7.4348 -7.4348 -6.3832 -6.3832 -5.9898 -5.9898 0.1749 0.1749 5.5288 5.5288 9.3569 9.3569 9.9151 9.9151 12.4376 12.4376 15.9266 15.9266 16.3522 16.3522 16.6252 16.6252 k = 0.0930 0.5000-0.0000 ( 1464 PWs) bands (ev): -24.4135 -24.4135 -7.4340 -7.4340 -6.3847 -6.3847 -5.9942 -5.9942 0.1740 0.1740 5.5574 5.5574 9.3105 9.3105 9.9164 9.9164 12.4505 12.4505 15.9821 15.9821 16.2534 16.2534 16.6070 16.6070 k = 0.1047 0.5000-0.0000 ( 1464 PWs) bands (ev): -24.4128 -24.4128 -7.4332 -7.4332 -6.3865 -6.3865 -5.9990 -5.9990 0.1730 0.1730 5.5894 5.5894 9.2562 9.2562 9.9228 9.9228 12.4636 12.4636 16.0174 16.0174 16.1515 16.1515 16.6160 16.6160 k = 0.1163 0.5000-0.0000 ( 1466 PWs) bands (ev): -24.4120 -24.4120 -7.4323 -7.4323 -6.3886 -6.3886 -6.0040 -6.0040 0.1719 0.1719 5.6249 5.6249 9.1948 9.1948 9.9342 9.9342 12.4764 12.4764 16.0227 16.0227 16.0483 16.0483 16.6613 16.6613 k = 0.1279 0.5000-0.0000 ( 1464 PWs) bands (ev): -24.4112 -24.4112 -7.4315 -7.4315 -6.3909 -6.3909 -6.0093 -6.0093 0.1707 0.1707 5.6637 5.6637 9.1274 9.1274 9.9505 9.9505 12.4882 12.4882 15.9426 15.9426 16.0011 16.0011 16.7410 16.7410 k = 0.1395 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.4103 -24.4103 -7.4306 -7.4306 -6.3936 -6.3936 -6.0147 -6.0147 0.1694 0.1694 5.7057 5.7057 9.0550 9.0550 9.9712 9.9712 12.4983 12.4983 15.8381 15.8381 15.9571 15.9571 16.7065 16.7065 k = 0.1512 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.4093 -24.4093 -7.4298 -7.4298 -6.3965 -6.3965 -6.0201 -6.0201 0.1679 0.1679 5.7507 5.7507 8.9789 8.9789 9.9959 9.9959 12.5059 12.5059 15.7342 15.7342 15.9001 15.9001 16.6221 16.6221 k = 0.1628 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.4083 -24.4083 -7.4290 -7.4290 -6.3997 -6.3997 -6.0255 -6.0255 0.1663 0.1663 5.7987 5.7987 8.8999 8.8999 10.0244 10.0244 12.5101 12.5101 15.6315 15.6315 15.8354 15.8354 16.5425 16.5425 k = 0.1744 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.4072 -24.4072 -7.4283 -7.4283 -6.4032 -6.4032 -6.0308 -6.0308 0.1646 0.1646 5.8495 5.8495 8.8190 8.8190 10.0562 10.0562 12.5101 12.5101 15.5304 15.5304 15.7663 15.7663 16.4698 16.4698 k = 0.1860 0.5000-0.0000 ( 1476 PWs) bands (ev): -24.4061 -24.4061 -7.4277 -7.4277 -6.4071 -6.4071 -6.0359 -6.0359 0.1628 0.1628 5.9028 5.9028 8.7369 8.7369 10.0913 10.0913 12.5050 12.5050 15.4313 15.4313 15.6947 15.6947 16.4055 16.4055 k = 0.1977 0.5000-0.0000 ( 1476 PWs) bands (ev): -24.4049 -24.4049 -7.4273 -7.4273 -6.4111 -6.4111 -6.0408 -6.0408 0.1610 0.1610 5.9586 5.9586 8.6543 8.6543 10.1293 10.1293 12.4940 12.4940 15.3344 15.3344 15.6219 15.6219 16.3501 16.3501 k = 0.2093 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.4038 -24.4038 -7.4270 -7.4270 -6.4155 -6.4155 -6.0454 -6.0454 0.1590 0.1590 6.0166 6.0166 8.5718 8.5718 10.1700 10.1700 12.4766 12.4766 15.2401 15.2401 15.5489 15.5489 16.3023 16.3023 k = 0.2209 0.5000-0.0000 ( 1480 PWs) bands (ev): -24.4026 -24.4026 -7.4268 -7.4268 -6.4200 -6.4200 -6.0496 -6.0496 0.1569 0.1569 6.0767 6.0767 8.4901 8.4901 10.2132 10.2132 12.4521 12.4521 15.1484 15.1484 15.4762 15.4762 16.2540 16.2540 k = 0.2326 0.5000-0.0000 ( 1476 PWs) bands (ev): -24.4013 -24.4013 -7.4268 -7.4268 -6.4248 -6.4248 -6.0536 -6.0536 0.1547 0.1547 6.1386 6.1386 8.4094 8.4094 10.2589 10.2589 12.4203 12.4203 15.0596 15.0596 15.4045 15.4045 16.1805 16.1805 k = 0.2442 0.5000-0.0000 ( 1468 PWs) bands (ev): -24.4001 -24.4001 -7.4270 -7.4270 -6.4297 -6.4297 -6.0571 -6.0571 0.1525 0.1525 6.2021 6.2021 8.3303 8.3303 10.3068 10.3068 12.3810 12.3810 14.9739 14.9739 15.3340 15.3340 16.0693 16.0693 k = 0.2558 0.5000-0.0000 ( 1472 PWs) bands (ev): -24.3989 -24.3989 -7.4274 -7.4274 -6.4347 -6.4347 -6.0603 -6.0603 0.1502 0.1502 6.2669 6.2669 8.2531 8.2531 10.3567 10.3567 12.3345 12.3345 14.8914 14.8914 15.2652 15.2652 15.9414 15.9414 k = 0.2674 0.5000-0.0000 ( 1482 PWs) bands (ev): -24.3976 -24.3976 -7.4279 -7.4279 -6.4397 -6.4397 -6.0630 -6.0630 0.1478 0.1478 6.3329 6.3329 8.1782 8.1782 10.4086 10.4086 12.2811 12.2811 14.8121 14.8121 15.1982 15.1982 15.8089 15.8089 k = 0.2791 0.5000-0.0000 ( 1482 PWs) bands (ev): -24.3964 -24.3964 -7.4287 -7.4287 -6.4448 -6.4448 -6.0654 -6.0654 0.1454 0.1454 6.3996 6.3996 8.1059 8.1059 10.4621 10.4621 12.2215 12.2215 14.7362 14.7362 15.1333 15.1333 15.6755 15.6755 k = 0.2907 0.5000-0.0000 ( 1478 PWs) bands (ev): -24.3952 -24.3952 -7.4296 -7.4296 -6.4498 -6.4498 -6.0675 -6.0675 0.1430 0.1430 6.4669 6.4669 8.0364 8.0364 10.5172 10.5172 12.1563 12.1563 14.6638 14.6638 15.0707 15.0707 15.5429 15.5429 k = 0.3023 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3940 -24.3940 -7.4307 -7.4307 -6.4548 -6.4548 -6.0692 -6.0692 0.1406 0.1406 6.5343 6.5343 7.9701 7.9701 10.5736 10.5736 12.0865 12.0865 14.5949 14.5949 15.0106 15.0106 15.4119 15.4119 k = 0.3140 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3929 -24.3929 -7.4319 -7.4319 -6.4596 -6.4596 -6.0705 -6.0705 0.1382 0.1382 6.6014 6.6014 7.9071 7.9071 10.6311 10.6311 12.0130 12.0130 14.5296 14.5296 14.9531 14.9531 15.2832 15.2832 k = 0.3256 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3918 -24.3918 -7.4333 -7.4333 -6.4643 -6.4643 -6.0716 -6.0716 0.1358 0.1358 6.6679 6.6679 7.8478 7.8478 10.6893 10.6893 11.9369 11.9369 14.4680 14.4680 14.8983 14.8983 15.1574 15.1574 k = 0.3372 0.5000-0.0000 ( 1482 PWs) bands (ev): -24.3907 -24.3907 -7.4348 -7.4348 -6.4687 -6.4687 -6.0725 -6.0725 0.1334 0.1334 6.7332 6.7332 7.7924 7.7924 10.7480 10.7480 11.8591 11.8591 14.4102 14.4102 14.8463 14.8463 15.0350 15.0350 k = 0.3488 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3896 -24.3896 -7.4364 -7.4364 -6.4729 -6.4729 -6.0731 -6.0731 0.1311 0.1311 6.7968 6.7968 7.7411 7.7411 10.8068 10.8068 11.7807 11.7807 14.3562 14.3562 14.7969 14.7969 14.9169 14.9169 k = 0.3605 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3887 -24.3887 -7.4381 -7.4381 -6.4769 -6.4769 -6.0735 -6.0735 0.1289 0.1289 6.8580 6.8580 7.6942 7.6942 10.8653 10.8653 11.7027 11.7027 14.3059 14.3059 14.7485 14.7485 14.8053 14.8053 k = 0.3721 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3877 -24.3877 -7.4398 -7.4398 -6.4806 -6.4806 -6.0737 -6.0737 0.1268 0.1268 6.9162 6.9162 7.6522 7.6522 10.9230 10.9230 11.6261 11.6261 14.2596 14.2596 14.6810 14.6810 14.7209 14.7209 k = 0.3837 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3869 -24.3869 -7.4414 -7.4414 -6.4839 -6.4839 -6.0738 -6.0738 0.1248 0.1248 6.9705 6.9705 7.6153 7.6153 10.9794 10.9794 11.5521 11.5521 14.2172 14.2172 14.5826 14.5826 14.6763 14.6763 k = 0.3953 0.5000-0.0000 ( 1474 PWs) bands (ev): -24.3861 -24.3861 -7.4431 -7.4431 -6.4870 -6.4870 -6.0738 -6.0738 0.1229 0.1229 7.0200 7.0200 7.5840 7.5840 11.0338 11.0338 11.4816 11.4816 14.1787 14.1787 14.4857 14.4857 14.6398 14.6398 k = 0.4070 0.5000-0.0000 ( 1480 PWs) bands (ev): -24.3854 -24.3854 -7.4447 -7.4447 -6.4898 -6.4898 -6.0737 -6.0737 0.1211 0.1211 7.0637 7.0637 7.5588 7.5588 11.0852 11.0852 11.4157 11.4157 14.1442 14.1442 14.3949 14.3949 14.6075 14.6075 k = 0.4186 0.5000-0.0000 ( 1478 PWs) bands (ev): -24.3847 -24.3847 -7.4461 -7.4461 -6.4922 -6.4922 -6.0736 -6.0736 0.1195 0.1195 7.1008 7.1008 7.5399 7.5399 11.1325 11.1325 11.3560 11.3560 14.1136 14.1136 14.3116 14.3116 14.5791 14.5791 k = 0.4302 0.5000-0.0000 ( 1478 PWs) bands (ev): -24.3842 -24.3842 -7.4475 -7.4475 -6.4943 -6.4943 -6.0734 -6.0734 0.1181 0.1181 7.1306 7.1306 7.5275 7.5275 11.1731 11.1731 11.3049 11.3049 14.0871 14.0871 14.2367 14.2367 14.5545 14.5545 k = 0.4419 0.5000-0.0000 ( 1476 PWs) bands (ev): -24.3837 -24.3837 -7.4487 -7.4487 -6.4961 -6.4961 -6.0733 -6.0733 0.1169 0.1169 7.1530 7.1530 7.5210 7.5210 11.1978 11.1978 11.2719 11.2719 14.0647 14.0647 14.1713 14.1713 14.5336 14.5336 k = 0.4535 0.5000-0.0000 ( 1480 PWs) bands (ev): -24.3833 -24.3833 -7.4497 -7.4497 -6.4975 -6.4975 -6.0731 -6.0731 0.1159 0.1159 7.1686 7.1686 7.5193 7.5193 11.1873 11.1873 11.2758 11.2758 14.0462 14.0462 14.1161 14.1161 14.5164 14.5164 k = 0.4651 0.5000-0.0000 ( 1484 PWs) bands (ev): -24.3830 -24.3830 -7.4505 -7.4505 -6.4987 -6.4987 -6.0729 -6.0729 0.1151 0.1151 7.1787 7.1787 7.5208 7.5208 11.1622 11.1622 11.2962 11.2962 14.0318 14.0318 14.0722 14.0722 14.5030 14.5030 k = 0.4767 0.5000-0.0000 ( 1488 PWs) bands (ev): -24.3827 -24.3827 -7.4511 -7.4511 -6.4995 -6.4995 -6.0728 -6.0728 0.1145 0.1145 7.1845 7.1845 7.5234 7.5234 11.1409 11.1409 11.3142 11.3142 14.0212 14.0212 14.0405 14.0405 14.4935 14.4935 k = 0.4884 0.5000-0.0000 ( 1492 PWs) bands (ev): -24.3826 -24.3826 -7.4514 -7.4514 -6.5000 -6.5000 -6.0728 -6.0728 0.1142 0.1142 7.1875 7.1875 7.5257 7.5257 11.1275 11.1275 11.3258 11.3258 14.0137 14.0137 14.0223 14.0223 14.4877 14.4877 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -24.3825 -24.3825 -7.4515 -7.4515 -6.5001 -6.5001 -6.0727 -6.0727 0.1141 0.1141 7.1884 7.1884 7.5266 7.5266 11.1230 11.1230 11.3297 11.3297 14.0100 14.0100 14.0174 14.0174 14.4858 14.4858 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -24.3825 -24.3825 -7.4515 -7.4515 -6.5001 -6.5001 -6.0727 -6.0727 0.1141 0.1141 7.1884 7.1884 7.5266 7.5266 11.1230 11.1230 11.3297 11.3297 14.0100 14.0100 14.0174 14.0174 14.4858 14.4858 k = 0.4917 0.4917-0.0000 ( 1492 PWs) bands (ev): -24.3826 -24.3826 -7.4514 -7.4514 -6.4999 -6.4999 -6.0728 -6.0728 0.1142 0.1142 7.1875 7.1875 7.5257 7.5257 11.1277 11.1277 11.3257 11.3257 14.0132 14.0132 14.0231 14.0231 14.4878 14.4878 k = 0.4833 0.4833-0.0000 ( 1486 PWs) bands (ev): -24.3827 -24.3827 -7.4510 -7.4510 -6.4995 -6.4995 -6.0728 -6.0728 0.1145 0.1145 7.1847 7.1847 7.5231 7.5231 11.1414 11.1414 11.3138 11.3138 14.0175 14.0175 14.0451 14.0451 14.4936 14.4936 k = 0.4750 0.4750-0.0000 ( 1484 PWs) bands (ev): -24.3830 -24.3830 -7.4504 -7.4504 -6.4986 -6.4986 -6.0730 -6.0730 0.1151 0.1151 7.1799 7.1799 7.5192 7.5192 11.1632 11.1632 11.2955 11.2955 14.0231 14.0231 14.0827 14.0827 14.5033 14.5033 k = 0.4667 0.4667-0.0000 ( 1480 PWs) bands (ev): -24.3833 -24.3833 -7.4496 -7.4496 -6.4975 -6.4975 -6.0731 -6.0731 0.1157 0.1157 7.1728 7.1728 7.5148 7.5148 11.1886 11.1886 11.2753 11.2753 14.0307 14.0307 14.1346 14.1346 14.5167 14.5167 k = 0.4583 0.4583-0.0000 ( 1482 PWs) bands (ev): -24.3837 -24.3837 -7.4484 -7.4484 -6.4960 -6.4960 -6.0733 -6.0733 0.1165 0.1165 7.1630 7.1630 7.5107 7.5107 11.1978 11.1978 11.2736 11.2736 14.0404 14.0404 14.1997 14.1997 14.5334 14.5334 k = 0.4500 0.4500-0.0000 ( 1482 PWs) bands (ev): -24.3842 -24.3842 -7.4471 -7.4471 -6.4941 -6.4941 -6.0736 -6.0736 0.1172 0.1172 7.1504 7.1504 7.5079 7.5079 11.1724 11.1724 11.3089 11.3089 14.0522 14.0522 14.2768 14.2768 14.5534 14.5534 k = 0.4417 0.4417-0.0000 ( 1482 PWs) bands (ev): -24.3848 -24.3848 -7.4455 -7.4455 -6.4919 -6.4919 -6.0739 -6.0739 0.1177 0.1177 7.1348 7.1348 7.5070 7.5070 11.1322 11.1322 11.3615 11.3615 14.0661 14.0661 14.3649 14.3649 14.5761 14.5761 k = 0.4333 0.4333-0.0000 ( 1482 PWs) bands (ev): -24.3855 -24.3855 -7.4436 -7.4436 -6.4894 -6.4894 -6.0742 -6.0742 0.1179 0.1179 7.1165 7.1165 7.5088 7.5088 11.0863 11.0863 11.4228 11.4228 14.0821 14.0821 14.4627 14.4627 14.6011 14.6011 k = 0.4250 0.4250-0.0000 ( 1480 PWs) bands (ev): -24.3863 -24.3863 -7.4415 -7.4415 -6.4864 -6.4864 -6.0745 -6.0745 0.1177 0.1177 7.0960 7.0960 7.5134 7.5134 11.0370 11.0370 11.4903 11.4903 14.1002 14.1002 14.5684 14.5684 14.6286 14.6286 k = 0.4167 0.4167-0.0000 ( 1476 PWs) bands (ev): -24.3871 -24.3871 -7.4391 -7.4391 -6.4831 -6.4831 -6.0749 -6.0749 0.1169 0.1169 7.0738 7.0738 7.5212 7.5212 10.9857 10.9857 11.5626 11.5626 14.1203 14.1203 14.6502 14.6502 14.6889 14.6889 k = 0.4083 0.4083-0.0000 ( 1476 PWs) bands (ev): -24.3880 -24.3880 -7.4365 -7.4365 -6.4795 -6.4795 -6.0753 -6.0753 0.1152 0.1152 7.0509 7.0509 7.5320 7.5320 10.9333 10.9333 11.6386 11.6386 14.1426 14.1426 14.6796 14.6796 14.8085 14.8085 k = 0.4000 0.4000-0.0000 ( 1480 PWs) bands (ev): -24.3891 -24.3891 -7.4336 -7.4336 -6.4754 -6.4754 -6.0757 -6.0757 0.1127 0.1127 7.0279 7.0279 7.5458 7.5458 10.8805 10.8805 11.7174 11.7174 14.1669 14.1669 14.7057 14.7057 14.9364 14.9364 k = 0.3917 0.3917-0.0000 ( 1480 PWs) bands (ev): -24.3901 -24.3901 -7.4305 -7.4305 -6.4710 -6.4710 -6.0761 -6.0761 0.1089 0.1089 7.0058 7.0058 7.5625 7.5625 10.8279 10.8279 11.7981 11.7981 14.1932 14.1932 14.7292 14.7292 15.0701 15.0701 k = 0.3833 0.3833-0.0000 ( 1478 PWs) bands (ev): -24.3913 -24.3913 -7.4271 -7.4271 -6.4661 -6.4661 -6.0765 -6.0765 0.1038 0.1038 6.9854 6.9854 7.5818 7.5818 10.7760 10.7760 11.8797 11.8797 14.2215 14.2215 14.7490 14.7490 15.2088 15.2088 k = 0.3750 0.3750-0.0000 ( 1472 PWs) bands (ev): -24.3925 -24.3925 -7.4235 -7.4235 -6.4608 -6.4608 -6.0768 -6.0768 0.0972 0.0972 6.9674 6.9674 7.6036 7.6036 10.7251 10.7251 11.9614 11.9614 14.2517 14.2517 14.7640 14.7640 15.3517 15.3517 k = 0.3667 0.3667-0.0000 ( 1480 PWs) bands (ev): -24.3938 -24.3938 -7.4196 -7.4196 -6.4552 -6.4552 -6.0772 -6.0772 0.0889 0.0889 6.9526 6.9526 7.6279 7.6279 10.6757 10.6757 12.0423 12.0423 14.2840 14.2840 14.7731 14.7731 15.4982 15.4982 k = 0.3583 0.3583-0.0000 ( 1480 PWs) bands (ev): -24.3952 -24.3952 -7.4154 -7.4154 -6.4491 -6.4491 -6.0775 -6.0775 0.0787 0.0787 6.9414 6.9414 7.6544 7.6544 10.6281 10.6281 12.1216 12.1216 14.3181 14.3181 14.7757 14.7757 15.6475 15.6475 k = 0.3500 0.3500-0.0000 ( 1484 PWs) bands (ev): -24.3966 -24.3966 -7.4110 -7.4110 -6.4425 -6.4425 -6.0778 -6.0778 0.0665 0.0665 6.9345 6.9345 7.6833 7.6833 10.5823 10.5823 12.1983 12.1983 14.3542 14.3542 14.7717 14.7717 15.7988 15.7988 k = 0.3417 0.3417-0.0000 ( 1478 PWs) bands (ev): -24.3981 -24.3981 -7.4064 -7.4064 -6.4356 -6.4356 -6.0781 -6.0781 0.0521 0.0521 6.9324 6.9324 7.7143 7.7143 10.5388 10.5388 12.2715 12.2715 14.3921 14.3921 14.7613 14.7613 15.9506 15.9506 k = 0.3333 0.3333-0.0000 ( 1478 PWs) bands (ev): -24.3997 -24.3997 -7.4014 -7.4014 -6.4283 -6.4283 -6.0783 -6.0783 0.0354 0.0354 6.9353 6.9353 7.7475 7.7475 10.4976 10.4976 12.3403 12.3403 14.4318 14.4318 14.7457 14.7457 16.0979 16.0979 k = 0.3250 0.3250-0.0000 ( 1478 PWs) bands (ev): -24.4012 -24.4012 -7.3963 -7.3963 -6.4205 -6.4205 -6.0785 -6.0785 0.0164 0.0164 6.9437 6.9437 7.7827 7.7827 10.4589 10.4589 12.4034 12.4034 14.4732 14.4732 14.7263 14.7263 16.1550 16.1550 k = 0.3167 0.3167-0.0000 ( 1474 PWs) bands (ev): -24.4029 -24.4029 -7.3909 -7.3909 -6.4123 -6.4123 -6.0786 -6.0786 -0.0051 -0.0051 6.9578 6.9578 7.8201 7.8201 10.4227 10.4227 12.4600 12.4600 14.5164 14.5164 14.7051 14.7051 16.0375 16.0375 k = 0.3083 0.3083-0.0000 ( 1474 PWs) bands (ev): -24.4045 -24.4045 -7.3853 -7.3853 -6.4037 -6.4037 -6.0787 -6.0787 -0.0291 -0.0291 6.9778 6.9778 7.8594 7.8594 10.3892 10.3892 12.5088 12.5088 14.5612 14.5612 14.6842 14.6842 15.9029 15.9029 k = 0.3000 0.3000-0.0000 ( 1470 PWs) bands (ev): -24.4062 -24.4062 -7.3794 -7.3794 -6.3947 -6.3947 -6.0786 -6.0786 -0.0556 -0.0556 7.0038 7.0038 7.9009 7.9009 10.3584 10.3584 12.5488 12.5488 14.6075 14.6075 14.6660 14.6660 15.7651 15.7651 k = 0.2917 0.2917-0.0000 ( 1470 PWs) bands (ev): -24.4080 -24.4080 -7.3733 -7.3733 -6.3853 -6.3853 -6.0785 -6.0785 -0.0845 -0.0845 7.0360 7.0360 7.9444 7.9444 10.3303 10.3303 12.5790 12.5790 14.6484 14.6484 14.6593 14.6593 15.6258 15.6258 k = 0.2833 0.2833-0.0000 ( 1474 PWs) bands (ev): -24.4097 -24.4097 -7.3670 -7.3670 -6.3755 -6.3755 -6.0784 -6.0784 -0.1158 -0.1158 7.0743 7.0743 7.9899 7.9899 10.3051 10.3051 12.5986 12.5986 14.6438 14.6438 14.7059 14.7059 15.4851 15.4851 k = 0.2750 0.2750-0.0000 ( 1470 PWs) bands (ev): -24.4115 -24.4115 -7.3606 -7.3606 -6.3653 -6.3653 -6.0781 -6.0781 -0.1495 -0.1495 7.1189 7.1189 8.0375 8.0375 10.2827 10.2827 12.6073 12.6073 14.6442 14.6442 14.7567 14.7567 15.3435 15.3435 k = 0.2667 0.2667-0.0000 ( 1470 PWs) bands (ev): -24.4133 -24.4133 -7.3539 -7.3539 -6.3548 -6.3548 -6.0777 -6.0777 -0.1854 -0.1854 7.1695 7.1695 8.0872 8.0872 10.2631 10.2631 12.6050 12.6050 14.6529 14.6529 14.8089 14.8089 15.2010 15.2010 k = 0.2583 0.2583-0.0000 ( 1470 PWs) bands (ev): -24.4151 -24.4151 -7.3471 -7.3471 -6.3440 -6.3440 -6.0773 -6.0773 -0.2234 -0.2234 7.2262 7.2262 8.1389 8.1389 10.2463 10.2463 12.5919 12.5919 14.6704 14.6704 14.8623 14.8623 15.0580 15.0580 k = 0.2500 0.2500-0.0000 ( 1480 PWs) bands (ev): -24.4170 -24.4170 -7.3402 -7.3402 -6.3328 -6.3328 -6.0767 -6.0767 -0.2634 -0.2634 7.2887 7.2887 8.1928 8.1928 10.2323 10.2323 12.5690 12.5690 14.6960 14.6960 14.9075 14.9075 14.9239 14.9239 k = 0.2417 0.2417-0.0000 ( 1472 PWs) bands (ev): -24.4188 -24.4188 -7.3331 -7.3331 -6.3213 -6.3213 -6.0761 -6.0761 -0.3051 -0.3051 7.3568 7.3568 8.2488 8.2488 10.2210 10.2210 12.5372 12.5372 14.7240 14.7240 14.7752 14.7752 14.9736 14.9736 k = 0.2333 0.2333-0.0000 ( 1464 PWs) bands (ev): -24.4206 -24.4206 -7.3259 -7.3259 -6.3096 -6.3096 -6.0753 -6.0753 -0.3485 -0.3485 7.4304 7.4304 8.3070 8.3070 10.2125 10.2125 12.4977 12.4977 14.6200 14.6200 14.7752 14.7752 15.0302 15.0302 k = 0.2250 0.2250-0.0000 ( 1464 PWs) bands (ev): -24.4224 -24.4224 -7.3186 -7.3186 -6.2976 -6.2976 -6.0745 -6.0745 -0.3932 -0.3932 7.5092 7.5092 8.3674 8.3674 10.2066 10.2066 12.4518 12.4518 14.4756 14.4756 14.8211 14.8211 15.0879 15.0879 k = 0.2167 0.2167-0.0000 ( 1462 PWs) bands (ev): -24.4242 -24.4242 -7.3113 -7.3113 -6.2853 -6.2853 -6.0735 -6.0735 -0.4391 -0.4391 7.5929 7.5929 8.4302 8.4302 10.2032 10.2032 12.4008 12.4008 14.3301 14.3301 14.8725 14.8725 15.1463 15.1463 k = 0.2083 0.2083-0.0000 ( 1462 PWs) bands (ev): -24.4260 -24.4260 -7.3040 -7.3040 -6.2729 -6.2729 -6.0725 -6.0725 -0.4860 -0.4860 7.6812 7.6812 8.4952 8.4952 10.2024 10.2024 12.3458 12.3458 14.1843 14.1843 14.9277 14.9277 15.2054 15.2054 k = 0.2000 0.2000-0.0000 ( 1466 PWs) bands (ev): -24.4278 -24.4278 -7.2967 -7.2967 -6.2604 -6.2604 -6.0714 -6.0714 -0.5335 -0.5335 7.7736 7.7736 8.5628 8.5628 10.2040 10.2040 12.2878 12.2878 14.0384 14.0384 14.9852 14.9852 15.2649 15.2649 k = 0.1917 0.1917-0.0000 ( 1462 PWs) bands (ev): -24.4295 -24.4295 -7.2893 -7.2893 -6.2477 -6.2477 -6.0702 -6.0702 -0.5816 -0.5816 7.8698 7.8698 8.6328 8.6328 10.2079 10.2079 12.2277 12.2277 13.8927 13.8927 15.0440 15.0440 15.3248 15.3248 k = 0.1833 0.1833-0.0000 ( 1460 PWs) bands (ev): -24.4312 -24.4312 -7.2821 -7.2821 -6.2349 -6.2349 -6.0689 -6.0689 -0.6299 -0.6299 7.9694 7.9694 8.7056 8.7056 10.2141 10.2141 12.1664 12.1664 13.7474 13.7474 15.1028 15.1028 15.3849 15.3849 k = 0.1750 0.1750-0.0000 ( 1460 PWs) bands (ev): -24.4329 -24.4329 -7.2749 -7.2749 -6.2221 -6.2221 -6.0676 -6.0676 -0.6782 -0.6782 8.0717 8.0717 8.7810 8.7810 10.2224 10.2224 12.1045 12.1045 13.6025 13.6025 15.1607 15.1607 15.4449 15.4449 k = 0.1667 0.1667-0.0000 ( 1460 PWs) bands (ev): -24.4345 -24.4345 -7.2679 -7.2679 -6.2093 -6.2093 -6.0661 -6.0661 -0.7263 -0.7263 8.1764 8.1764 8.8594 8.8594 10.2327 10.2327 12.0425 12.0425 13.4583 13.4583 15.2167 15.2167 15.5047 15.5047 k = 0.1583 0.1583-0.0000 ( 1452 PWs) bands (ev): -24.4361 -24.4361 -7.2609 -7.2609 -6.1965 -6.1965 -6.0647 -6.0647 -0.7739 -0.7739 8.2828 8.2828 8.9409 8.9409 10.2449 10.2449 11.9809 11.9809 13.3149 13.3149 15.2695 15.2695 15.5641 15.5641 k = 0.1500 0.1500-0.0000 ( 1452 PWs) bands (ev): -24.4376 -24.4376 -7.2542 -7.2542 -6.1839 -6.1839 -6.0632 -6.0632 -0.8207 -0.8207 8.3903 8.3903 9.0255 9.0255 10.2589 10.2589 11.9201 11.9201 13.1724 13.1724 15.3182 15.3182 15.6228 15.6228 k = 0.1417 0.1417-0.0000 ( 1440 PWs) bands (ev): -24.4391 -24.4391 -7.2476 -7.2476 -6.1714 -6.1714 -6.0616 -6.0616 -0.8666 -0.8666 8.4982 8.4982 9.1135 9.1135 10.2746 10.2746 11.8603 11.8603 13.0311 13.0311 15.3616 15.3616 15.6807 15.6807 k = 0.1333 0.1333-0.0000 ( 1440 PWs) bands (ev): -24.4405 -24.4405 -7.2413 -7.2413 -6.1591 -6.1591 -6.0601 -6.0601 -0.9113 -0.9113 8.6059 8.6059 9.2050 9.2050 10.2919 10.2919 11.8018 11.8018 12.8910 12.8910 15.3982 15.3982 15.7375 15.7375 k = 0.1250 0.1250-0.0000 ( 1440 PWs) bands (ev): -24.4418 -24.4418 -7.2352 -7.2352 -6.1471 -6.1471 -6.0585 -6.0585 -0.9546 -0.9546 8.7127 8.7127 9.2999 9.2999 10.3107 10.3107 11.7447 11.7447 12.7523 12.7523 15.4267 15.4267 15.7929 15.7929 k = 0.1167 0.1167-0.0000 ( 1444 PWs) bands (ev): -24.4431 -24.4431 -7.2294 -7.2294 -6.1355 -6.1355 -6.0570 -6.0570 -0.9963 -0.9963 8.8179 8.8179 9.3983 9.3983 10.3309 10.3309 11.6891 11.6891 12.6153 12.6153 15.4452 15.4452 15.8466 15.8466 k = 0.1083 0.1083-0.0000 ( 1442 PWs) bands (ev): -24.4443 -24.4443 -7.2239 -7.2239 -6.1243 -6.1243 -6.0555 -6.0555 -1.0362 -1.0362 8.9209 8.9209 9.4999 9.4999 10.3525 10.3525 11.6351 11.6351 12.4800 12.4800 15.4516 15.4516 15.8984 15.8984 k = 0.1000 0.1000-0.0000 ( 1436 PWs) bands (ev): -24.4454 -24.4454 -7.2188 -7.2188 -6.1135 -6.1135 -6.0540 -6.0540 -1.0740 -1.0740 9.0212 9.0212 9.6043 9.6043 10.3754 10.3754 11.5826 11.5826 12.3467 12.3467 15.4441 15.4441 15.9480 15.9480 k = 0.0917 0.0917-0.0000 ( 1436 PWs) bands (ev): -24.4465 -24.4465 -7.2139 -7.2139 -6.1033 -6.1033 -6.0526 -6.0526 -1.1095 -1.1095 9.1181 9.1181 9.7111 9.7111 10.3997 10.3997 11.5317 11.5317 12.2155 12.2155 15.4208 15.4208 15.9950 15.9950 k = 0.0833 0.0833-0.0000 ( 1440 PWs) bands (ev): -24.4475 -24.4475 -7.2095 -7.2095 -6.0937 -6.0937 -6.0512 -6.0512 -1.1426 -1.1426 9.2113 9.2113 9.8195 9.8195 10.4255 10.4255 11.4821 11.4821 12.0867 12.0867 15.3814 15.3814 16.0392 16.0392 k = 0.0750 0.0750-0.0000 ( 1436 PWs) bands (ev): -24.4483 -24.4483 -7.2054 -7.2054 -6.0848 -6.0848 -6.0500 -6.0500 -1.1732 -1.1732 9.3000 9.3000 9.9287 9.9287 10.4528 10.4528 11.4338 11.4338 11.9606 11.9606 15.3272 15.3272 16.0801 16.0801 k = 0.0667 0.0667-0.0000 ( 1440 PWs) bands (ev): -24.4491 -24.4491 -7.2017 -7.2017 -6.0766 -6.0766 -6.0488 -6.0488 -1.2010 -1.2010 9.3836 9.3836 10.0378 10.0378 10.4819 10.4819 11.3866 11.3866 11.8373 11.8373 15.2616 15.2616 16.1175 16.1175 k = 0.0583 0.0583-0.0000 ( 1434 PWs) bands (ev): -24.4499 -24.4499 -7.1984 -7.1984 -6.0692 -6.0692 -6.0477 -6.0477 -1.2258 -1.2258 9.4614 9.4614 10.1458 10.1458 10.5129 10.5129 11.3405 11.3405 11.7174 11.7174 15.1893 15.1893 16.1511 16.1511 k = 0.0500 0.0500-0.0000 ( 1436 PWs) bands (ev): -24.4505 -24.4505 -7.1955 -7.1955 -6.0627 -6.0627 -6.0468 -6.0468 -1.2477 -1.2477 9.5322 9.5322 10.2516 10.2516 10.5458 10.5458 11.2953 11.2953 11.6012 11.6012 15.1155 15.1155 16.1803 16.1803 k = 0.0417 0.0417-0.0000 ( 1440 PWs) bands (ev): -24.4510 -24.4510 -7.1930 -7.1930 -6.0571 -6.0571 -6.0459 -6.0459 -1.2664 -1.2664 9.5950 9.5950 10.3542 10.3542 10.5804 10.5804 11.2514 11.2514 11.4894 11.4894 15.0449 15.0449 16.2047 16.2047 k = 0.0333 0.0333-0.0000 ( 1444 PWs) bands (ev): -24.4514 -24.4514 -7.1910 -7.1910 -6.0525 -6.0525 -6.0453 -6.0453 -1.2818 -1.2818 9.6485 9.6485 10.4523 10.4523 10.6160 10.6160 11.2093 11.2093 11.3833 11.3833 14.9816 14.9816 16.2240 16.2240 k = 0.0250 0.0250-0.0000 ( 1440 PWs) bands (ev): -24.4518 -24.4518 -7.1895 -7.1895 -6.0488 -6.0488 -6.0447 -6.0447 -1.2939 -1.2939 9.6916 9.6916 10.5439 10.5439 10.6509 10.6509 11.1705 11.1705 11.2846 11.2846 14.9290 14.9290 16.2376 16.2376 k = 0.0167 0.0167-0.0000 ( 1430 PWs) bands (ev): -24.4520 -24.4520 -7.1883 -7.1883 -6.0461 -6.0461 -6.0443 -6.0443 -1.3026 -1.3026 9.7232 9.7232 10.6253 10.6253 10.6818 10.6818 11.1375 11.1375 11.1977 11.1977 14.8896 14.8896 16.2458 16.2458 k = 0.0083 0.0083-0.0000 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1876 -7.1876 -6.0445 -6.0445 -6.0441 -6.0441 -1.3078 -1.3078 9.7425 9.7425 10.6873 10.6873 10.7040 10.7040 11.1144 11.1144 11.1321 11.1321 14.8653 14.8653 16.2500 16.2532 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1874 -7.1874 -6.0440 -6.0440 -6.0440 -6.0440 -1.3096 -1.3096 9.7490 9.7490 10.7122 10.7122 10.7122 10.7122 11.1060 11.1060 11.1060 11.1060 14.8570 14.8570 16.2509 16.2509 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1874 -7.1874 -6.0440 -6.0440 -6.0440 -6.0440 -1.3096 -1.3096 9.7490 9.7490 10.7122 10.7122 10.7122 10.7122 11.1060 11.1060 11.1060 11.1060 14.8570 14.8570 16.2509 16.2509 k = 0.0068 0.0068 0.0068 ( 1419 PWs) bands (ev): -24.4522 -24.4522 -7.1876 -7.1876 -6.0444 -6.0444 -6.0442 -6.0442 -1.3078 -1.3078 9.7426 9.7426 10.6918 10.6918 10.6995 10.6995 11.1187 11.1187 11.1277 11.1277 14.8652 14.8652 16.2497 16.2530 k = 0.0135 0.0135 0.0135 ( 1428 PWs) bands (ev): -24.4520 -24.4520 -7.1883 -7.1883 -6.0457 -6.0457 -6.0447 -6.0447 -1.3027 -1.3027 9.7239 9.7239 10.6404 10.6404 10.6647 10.6647 11.1537 11.1537 11.1832 11.1832 14.8891 14.8891 16.2457 16.2457 k = 0.0203 0.0203 0.0203 ( 1434 PWs) bands (ev): -24.4518 -24.4518 -7.1894 -7.1894 -6.0478 -6.0478 -6.0456 -6.0456 -1.2941 -1.2941 9.6937 9.6937 10.5729 10.5729 10.6134 10.6134 11.2049 11.2049 11.2575 11.2575 14.9277 14.9277 16.2391 16.2391 k = 0.0270 0.0270 0.0270 ( 1446 PWs) bands (ev): -24.4515 -24.4515 -7.1910 -7.1910 -6.0507 -6.0507 -6.0469 -6.0469 -1.2822 -1.2822 9.6534 9.6534 10.4980 10.4980 10.5502 10.5502 11.2676 11.2676 11.3417 11.3417 14.9790 14.9790 16.2301 16.2301 k = 0.0338 0.0338 0.0338 ( 1452 PWs) bands (ev): -24.4510 -24.4510 -7.1929 -7.1929 -6.0544 -6.0544 -6.0485 -6.0485 -1.2670 -1.2670 9.6047 9.6047 10.4199 10.4199 10.4778 10.4778 11.3387 11.3387 11.4317 11.4317 15.0405 15.0405 16.2186 16.2186 k = 0.0405 0.0405 0.0405 ( 1446 PWs) bands (ev): -24.4505 -24.4505 -7.1953 -7.1953 -6.0588 -6.0588 -6.0505 -6.0505 -1.2486 -1.2486 9.5490 9.5490 10.3405 10.3405 10.3983 10.3983 11.4164 11.4164 11.5253 11.5253 15.1095 15.1095 16.2050 16.2050 k = 0.0473 0.0473 0.0473 ( 1446 PWs) bands (ev): -24.4499 -24.4499 -7.1981 -7.1981 -6.0640 -6.0640 -6.0528 -6.0528 -1.2271 -1.2271 9.4877 9.4877 10.2609 10.2609 10.3131 10.3131 11.4994 11.4994 11.6213 11.6213 15.1831 15.1831 16.1893 16.1893 k = 0.0541 0.0541 0.0541 ( 1437 PWs) bands (ev): -24.4492 -24.4492 -7.2013 -7.2013 -6.0698 -6.0698 -6.0554 -6.0554 -1.2026 -1.2026 9.4220 9.4220 10.1816 10.1816 10.2235 10.2235 11.5866 11.5866 11.7190 11.7190 15.2586 15.2586 16.1718 16.1718 k = 0.0608 0.0608 0.0608 ( 1440 PWs) bands (ev): -24.4484 -24.4484 -7.2049 -7.2049 -6.0762 -6.0762 -6.0584 -6.0584 -1.1753 -1.1753 9.3528 9.3528 10.1028 10.1028 10.1307 10.1307 11.6773 11.6773 11.8179 11.8179 15.3335 15.3335 16.1529 16.1529 k = 0.0676 0.0676 0.0676 ( 1446 PWs) bands (ev): -24.4475 -24.4475 -7.2088 -7.2088 -6.0832 -6.0832 -6.0617 -6.0617 -1.1453 -1.1453 9.2809 9.2809 10.0248 10.0248 10.0359 10.0359 11.7707 11.7707 11.9176 11.9176 15.4063 15.4063 16.1329 16.1329 k = 0.0743 0.0743 0.0743 ( 1445 PWs) bands (ev): -24.4465 -24.4465 -7.2131 -7.2131 -6.0907 -6.0907 -6.0653 -6.0653 -1.1127 -1.1127 9.2071 9.2071 9.9400 9.9400 9.9477 9.9477 11.8663 11.8663 12.0175 12.0175 15.4759 15.4759 16.1122 16.1122 k = 0.0811 0.0811 0.0811 ( 1445 PWs) bands (ev): -24.4455 -24.4455 -7.2177 -7.2177 -6.0987 -6.0987 -6.0692 -6.0692 -1.0778 -1.0778 9.1318 9.1318 9.8440 9.8440 9.8714 9.8714 11.9634 11.9634 12.1174 12.1174 15.5418 15.5418 16.0913 16.0913 k = 0.0878 0.0878 0.0878 ( 1445 PWs) bands (ev): -24.4443 -24.4443 -7.2226 -7.2226 -6.1070 -6.1070 -6.0734 -6.0734 -1.0407 -1.0407 9.0555 9.0555 9.7485 9.7485 9.7960 9.7960 12.0616 12.0616 12.2169 12.2169 15.6040 15.6040 16.0708 16.0708 k = 0.0946 0.0946 0.0946 ( 1451 PWs) bands (ev): -24.4431 -24.4431 -7.2277 -7.2277 -6.1157 -6.1157 -6.0779 -6.0779 -1.0017 -1.0017 8.9787 8.9787 9.6542 9.6542 9.7214 9.7214 12.1601 12.1601 12.3156 12.3156 15.6628 15.6628 16.0516 16.0533 k = 0.1014 0.1014 0.1014 ( 1451 PWs) bands (ev): -24.4418 -24.4418 -7.2332 -7.2332 -6.1246 -6.1246 -6.0826 -6.0826 -0.9608 -0.9608 8.9018 8.9018 9.5616 9.5616 9.6477 9.6477 12.2586 12.2586 12.4129 12.4129 15.7187 15.7187 16.0303 16.0309 k = 0.1081 0.1081 0.1081 ( 1451 PWs) bands (ev): -24.4404 -24.4404 -7.2388 -7.2388 -6.1337 -6.1337 -6.0877 -6.0877 -0.9184 -0.9184 8.8253 8.8253 9.4710 9.4710 9.5747 9.5747 12.3565 12.3565 12.5085 12.5085 15.7720 15.7720 16.0086 16.0086 k = 0.1149 0.1149 0.1149 ( 1457 PWs) bands (ev): -24.4390 -24.4390 -7.2446 -7.2446 -6.1431 -6.1431 -6.0929 -6.0929 -0.8746 -0.8746 8.7495 8.7495 9.3827 9.3827 9.5024 9.5024 12.4531 12.4531 12.6019 12.6019 15.8230 15.8230 15.9900 15.9900 k = 0.1216 0.1216 0.1216 ( 1457 PWs) bands (ev): -24.4375 -24.4375 -7.2506 -7.2506 -6.1525 -6.1525 -6.0984 -6.0984 -0.8297 -0.8297 8.6748 8.6748 9.2969 9.2969 9.4308 9.4308 12.5480 12.5480 12.6925 12.6925 15.8713 15.8713 15.9758 15.9758 k = 0.1284 0.1284 0.1284 ( 1457 PWs) bands (ev): -24.4359 -24.4359 -7.2568 -7.2568 -6.1620 -6.1620 -6.1041 -6.1041 -0.7838 -0.7838 8.6015 8.6015 9.2137 9.2137 9.3597 9.3597 12.6405 12.6405 12.7800 12.7800 15.9138 15.9138 15.9700 15.9700 k = 0.1351 0.1351 0.1351 ( 1460 PWs) bands (ev): -24.4342 -24.4342 -7.2631 -7.2631 -6.1715 -6.1715 -6.1100 -6.1100 -0.7371 -0.7371 8.5301 8.5301 9.1331 9.1331 9.2891 9.2891 12.7301 12.7301 12.8637 12.8637 15.9370 15.9370 15.9872 15.9872 k = 0.1419 0.1419 0.1419 ( 1460 PWs) bands (ev): -24.4325 -24.4325 -7.2695 -7.2695 -6.1809 -6.1809 -6.1161 -6.1161 -0.6899 -0.6899 8.4607 8.4607 9.0552 9.0552 9.2190 9.2190 12.8162 12.8162 12.9433 12.9433 15.9432 15.9432 16.0051 16.0051 k = 0.1486 0.1486 0.1486 ( 1460 PWs) bands (ev): -24.4308 -24.4308 -7.2759 -7.2759 -6.1903 -6.1903 -6.1224 -6.1224 -0.6423 -0.6423 8.3937 8.3937 8.9800 8.9800 9.1493 9.1493 12.8983 12.8983 13.0182 13.0182 15.9506 15.9506 16.0205 16.0205 k = 0.1554 0.1554 0.1554 ( 1466 PWs) bands (ev): -24.4290 -24.4290 -7.2825 -7.2825 -6.1996 -6.1996 -6.1289 -6.1289 -0.5946 -0.5946 8.3293 8.3293 8.9076 8.9076 9.0799 9.0799 12.9759 12.9759 13.0883 13.0883 15.9639 15.9639 16.0434 16.0434 k = 0.1622 0.1622 0.1622 ( 1466 PWs) bands (ev): -24.4271 -24.4271 -7.2890 -7.2890 -6.2087 -6.2087 -6.1354 -6.1354 -0.5469 -0.5469 8.2674 8.2674 8.8380 8.8380 9.0107 9.0107 13.0486 13.0486 13.1533 13.1533 15.9844 15.9844 16.0742 16.0742 k = 0.1689 0.1689 0.1689 ( 1466 PWs) bands (ev): -24.4252 -24.4252 -7.2956 -7.2956 -6.2177 -6.2177 -6.1421 -6.1421 -0.4993 -0.4993 8.2081 8.2081 8.7713 8.7713 8.9417 8.9417 13.1161 13.1161 13.2130 13.2130 16.0129 16.0129 16.1131 16.1131 k = 0.1757 0.1757 0.1757 ( 1466 PWs) bands (ev): -24.4233 -24.4233 -7.3021 -7.3021 -6.2264 -6.2264 -6.1490 -6.1490 -0.4522 -0.4522 8.1513 8.1513 8.7078 8.7078 8.8729 8.8729 13.1783 13.1783 13.2677 13.2677 16.0495 16.0495 16.1602 16.1602 k = 0.1824 0.1824 0.1824 ( 1466 PWs) bands (ev): -24.4213 -24.4213 -7.3086 -7.3086 -6.2349 -6.2349 -6.1559 -6.1559 -0.4055 -0.4055 8.0969 8.0969 8.6475 8.6475 8.8042 8.8042 13.2352 13.2352 13.3173 13.3173 16.0944 16.0944 16.2153 16.2154 k = 0.1892 0.1892 0.1892 ( 1478 PWs) bands (ev): -24.4193 -24.4193 -7.3151 -7.3151 -6.2432 -6.2432 -6.1629 -6.1629 -0.3594 -0.3594 8.0444 8.0444 8.5908 8.5908 8.7356 8.7356 13.2868 13.2868 13.3624 13.3624 16.1473 16.1473 16.2110 16.2111 k = 0.1959 0.1959 0.1959 ( 1478 PWs) bands (ev): -24.4172 -24.4172 -7.3215 -7.3215 -6.2512 -6.2512 -6.1699 -6.1699 -0.3140 -0.3140 7.9935 7.9935 8.5381 8.5381 8.6671 8.6671 13.3335 13.3335 13.4032 13.4032 16.1792 16.1792 16.2111 16.2111 k = 0.2027 0.2027 0.2027 ( 1478 PWs) bands (ev): -24.4151 -24.4151 -7.3278 -7.3278 -6.2589 -6.2589 -6.1771 -6.1771 -0.2694 -0.2694 7.9437 7.9437 8.4896 8.4896 8.5987 8.5987 13.3758 13.3758 13.4404 13.4404 16.1199 16.1199 16.2782 16.2782 k = 0.2095 0.2095 0.2095 ( 1475 PWs) bands (ev): -24.4130 -24.4130 -7.3340 -7.3340 -6.2663 -6.2663 -6.1842 -6.1842 -0.2257 -0.2257 7.8944 7.8944 8.4457 8.4457 8.5303 8.5303 13.4141 13.4141 13.4745 13.4745 16.0243 16.0243 16.3534 16.3534 k = 0.2162 0.2162 0.2162 ( 1469 PWs) bands (ev): -24.4109 -24.4109 -7.3402 -7.3402 -6.2734 -6.2734 -6.1914 -6.1914 -0.1829 -0.1829 7.8452 7.8452 8.4066 8.4066 8.4620 8.4620 13.4490 13.4490 13.5061 13.5061 15.8959 15.8959 16.4348 16.4348 k = 0.2230 0.2230 0.2230 ( 1475 PWs) bands (ev): -24.4088 -24.4088 -7.3462 -7.3462 -6.2803 -6.2803 -6.1985 -6.1985 -0.1411 -0.1411 7.7956 7.7956 8.3725 8.3725 8.3937 8.3937 13.4810 13.4810 13.5359 13.5359 15.7423 15.7423 16.5215 16.5215 k = 0.2297 0.2297 0.2297 ( 1469 PWs) bands (ev): -24.4067 -24.4067 -7.3521 -7.3521 -6.2867 -6.2867 -6.2057 -6.2057 -0.1002 -0.1002 7.7451 7.7451 8.3257 8.3257 8.3434 8.3434 13.5110 13.5110 13.5644 13.5644 15.5717 15.5717 16.6126 16.6126 k = 0.2365 0.2365 0.2365 ( 1469 PWs) bands (ev): -24.4045 -24.4045 -7.3578 -7.3578 -6.2929 -6.2929 -6.2128 -6.2128 -0.0603 -0.0603 7.6937 7.6937 8.2577 8.2577 8.3191 8.3191 13.5394 13.5394 13.5922 13.5922 15.3918 15.3918 16.7071 16.7071 k = 0.2432 0.2432 0.2432 ( 1469 PWs) bands (ev): -24.4024 -24.4024 -7.3635 -7.3635 -6.2988 -6.2988 -6.2199 -6.2199 -0.0213 -0.0213 7.6411 7.6411 8.1901 8.1901 8.2991 8.2991 13.5667 13.5667 13.6197 13.6197 15.2079 15.2079 16.8044 16.8044 k = 0.2500 0.2500 0.2500 ( 1469 PWs) bands (ev): -24.4002 -24.4002 -7.3690 -7.3690 -6.3043 -6.3043 -6.2270 -6.2270 0.0169 0.0169 7.5874 7.5874 8.1226 8.1226 8.2828 8.2828 13.5936 13.5936 13.6475 13.6475 15.0244 15.0244 16.9035 16.9035 k = 0.2568 0.2568 0.2568 ( 1463 PWs) bands (ev): -24.3981 -24.3981 -7.3743 -7.3743 -6.3096 -6.3096 -6.2340 -6.2340 0.0542 0.0542 7.5326 7.5326 8.0556 8.0556 8.2695 8.2695 13.6205 13.6205 13.6759 13.6759 14.8442 14.8442 17.0037 17.0037 k = 0.2635 0.2635 0.2635 ( 1463 PWs) bands (ev): -24.3960 -24.3960 -7.3795 -7.3795 -6.3145 -6.3145 -6.2409 -6.2409 0.0908 0.0908 7.4771 7.4771 7.9889 7.9889 8.2583 8.2583 13.6478 13.6478 13.7053 13.7053 14.6698 14.6698 17.1042 17.1042 k = 0.2703 0.2703 0.2703 ( 1463 PWs) bands (ev): -24.3939 -24.3939 -7.3846 -7.3846 -6.3192 -6.3192 -6.2477 -6.2477 0.1268 0.1268 7.4208 7.4208 7.9227 7.9227 8.2482 8.2482 13.6758 13.6758 13.7360 13.7360 14.5031 14.5031 17.2045 17.2045 k = 0.2770 0.2770 0.2770 ( 1460 PWs) bands (ev): -24.3918 -24.3918 -7.3895 -7.3895 -6.3235 -6.3235 -6.2544 -6.2544 0.1622 0.1622 7.3641 7.3641 7.8572 7.8572 8.2382 8.2382 13.7048 13.7048 13.7681 13.7681 14.3457 14.3457 17.3039 17.3039 k = 0.2838 0.2838 0.2838 ( 1469 PWs) bands (ev): -24.3897 -24.3897 -7.3942 -7.3942 -6.3276 -6.3276 -6.2610 -6.2610 0.1971 0.1971 7.3071 7.3071 7.7923 7.7923 8.2272 8.2272 13.7350 13.7350 13.8019 13.8019 14.1993 14.1993 17.4020 17.4020 k = 0.2905 0.2905 0.2905 ( 1472 PWs) bands (ev): -24.3877 -24.3877 -7.3988 -7.3988 -6.3314 -6.3314 -6.2675 -6.2675 0.2317 0.2317 7.2501 7.2501 7.7281 7.7281 8.2142 8.2142 13.7663 13.7663 13.8375 13.8375 14.0651 14.0651 17.4984 17.4984 k = 0.2973 0.2973 0.2973 ( 1469 PWs) bands (ev): -24.3856 -24.3856 -7.4033 -7.4033 -6.3350 -6.3350 -6.2738 -6.2738 0.2661 0.2661 7.1932 7.1932 7.6648 7.6648 8.1981 8.1981 13.7981 13.7981 13.8750 13.8750 13.9455 13.9455 17.5928 17.5928 k = 0.3041 0.3041 0.3041 ( 1469 PWs) bands (ev): -24.3837 -24.3837 -7.4076 -7.4076 -6.3383 -6.3383 -6.2800 -6.2800 0.3003 0.3003 7.1366 7.1366 7.6025 7.6025 8.1779 8.1779 13.8128 13.8128 13.8587 13.8587 13.9144 13.9144 17.6850 17.6850 k = 0.3108 0.3108 0.3108 ( 1469 PWs) bands (ev): -24.3817 -24.3817 -7.4117 -7.4117 -6.3414 -6.3414 -6.2861 -6.2861 0.3345 0.3345 7.0804 7.0804 7.5412 7.5412 8.1528 8.1528 13.7382 13.7382 13.8781 13.8781 13.9559 13.9559 17.7747 17.7747 k = 0.3176 0.3176 0.3176 ( 1463 PWs) bands (ev): -24.3798 -24.3798 -7.4157 -7.4157 -6.3442 -6.3442 -6.2920 -6.2920 0.3688 0.3688 7.0248 7.0248 7.4810 7.4810 8.1220 8.1220 13.6633 13.6633 13.9154 13.9154 13.9994 13.9994 17.8618 17.8618 k = 0.3243 0.3243 0.3243 ( 1463 PWs) bands (ev): -24.3779 -24.3779 -7.4196 -7.4196 -6.3469 -6.3469 -6.2977 -6.2977 0.4032 0.4032 6.9699 6.9699 7.4221 7.4221 8.0851 8.0851 13.6033 13.6033 13.9557 13.9557 14.0447 14.0447 17.9462 17.9462 k = 0.3311 0.3311 0.3311 ( 1463 PWs) bands (ev): -24.3761 -24.3761 -7.4233 -7.4233 -6.3494 -6.3494 -6.3033 -6.3033 0.4378 0.4378 6.9159 6.9159 7.3645 7.3645 8.0416 8.0416 13.5594 13.5594 13.9982 13.9982 14.0920 14.0920 18.0277 18.0277 k = 0.3378 0.3378 0.3378 ( 1463 PWs) bands (ev): -24.3743 -24.3743 -7.4269 -7.4269 -6.3517 -6.3517 -6.3087 -6.3087 0.4726 0.4726 6.8628 6.8628 7.3084 7.3084 7.9915 7.9915 13.5317 13.5317 14.0425 14.0425 14.1411 14.1411 18.1062 18.1062 k = 0.3446 0.3446 0.3446 ( 1463 PWs) bands (ev): -24.3726 -24.3726 -7.4303 -7.4303 -6.3538 -6.3538 -6.3138 -6.3138 0.5078 0.5078 6.8107 6.8107 7.2538 7.2538 7.9349 7.9349 13.5200 13.5200 14.0886 14.0886 14.1919 14.1919 18.1815 18.1815 k = 0.3514 0.3514 0.3514 ( 1466 PWs) bands (ev): -24.3709 -24.3709 -7.4336 -7.4336 -6.3557 -6.3557 -6.3188 -6.3188 0.5432 0.5432 6.7598 6.7598 7.2008 7.2008 7.8722 7.8722 13.5239 13.5239 14.1363 14.1363 14.2443 14.2443 18.2534 18.2534 k = 0.3581 0.3581 0.3581 ( 1466 PWs) bands (ev): -24.3693 -24.3693 -7.4367 -7.4367 -6.3576 -6.3576 -6.3236 -6.3236 0.5790 0.5790 6.7101 6.7101 7.1496 7.1496 7.8037 7.8037 13.5427 13.5427 14.1855 14.1855 14.2980 14.2980 18.3218 18.3218 k = 0.3649 0.3649 0.3649 ( 1466 PWs) bands (ev): -24.3678 -24.3678 -7.4397 -7.4397 -6.3593 -6.3593 -6.3282 -6.3282 0.6150 0.6150 6.6617 6.6617 7.1001 7.1001 7.7304 7.7304 13.5754 13.5754 14.2360 14.2360 14.3530 14.3530 18.3865 18.3865 k = 0.3716 0.3716 0.3716 ( 1466 PWs) bands (ev): -24.3663 -24.3663 -7.4425 -7.4425 -6.3608 -6.3608 -6.3326 -6.3326 0.6513 0.6513 6.6146 6.6146 7.0525 7.0525 7.6529 7.6529 13.6211 13.6211 14.2877 14.2877 14.4089 14.4089 18.4472 18.4472 k = 0.3784 0.3784 0.3784 ( 1466 PWs) bands (ev): -24.3648 -24.3648 -7.4452 -7.4452 -6.3623 -6.3623 -6.3368 -6.3368 0.6877 0.6877 6.5689 6.5689 7.0068 7.0068 7.5723 7.5723 13.6786 13.6786 14.3404 14.3404 14.4657 14.4657 18.5039 18.5039 k = 0.3851 0.3851 0.3851 ( 1466 PWs) bands (ev): -24.3635 -24.3635 -7.4478 -7.4478 -6.3636 -6.3636 -6.3408 -6.3408 0.7242 0.7242 6.5246 6.5246 6.9632 6.9632 7.4894 7.4894 13.7466 13.7466 14.3939 14.3939 14.5230 14.5230 18.5562 18.5562 k = 0.3919 0.3919 0.3919 ( 1466 PWs) bands (ev): -24.3622 -24.3622 -7.4502 -7.4502 -6.3648 -6.3648 -6.3445 -6.3445 0.7606 0.7606 6.4817 6.4817 6.9217 6.9217 7.4055 7.4055 13.8237 13.8237 14.4479 14.4479 14.5805 14.5805 18.6039 18.6039 k = 0.3986 0.3986 0.3986 ( 1478 PWs) bands (ev): -24.3610 -24.3610 -7.4525 -7.4525 -6.3660 -6.3660 -6.3481 -6.3481 0.7967 0.7967 6.4403 6.4403 6.8824 6.8824 7.3214 7.3214 13.9086 13.9086 14.5022 14.5022 14.6379 14.6379 18.6466 18.6466 k = 0.4054 0.4054 0.4054 ( 1478 PWs) bands (ev): -24.3598 -24.3598 -7.4546 -7.4546 -6.3671 -6.3671 -6.3514 -6.3514 0.8324 0.8324 6.4004 6.4004 6.8453 6.8453 7.2382 7.2382 13.9998 13.9998 14.5567 14.5567 14.6949 14.6949 18.6840 18.6840 k = 0.4122 0.4122 0.4122 ( 1472 PWs) bands (ev): -24.3587 -24.3587 -7.4566 -7.4566 -6.3680 -6.3680 -6.3545 -6.3545 0.8675 0.8675 6.3620 6.3620 6.8105 6.8105 7.1569 7.1569 14.0956 14.0956 14.6110 14.6110 14.7511 14.7511 18.7156 18.7156 k = 0.4189 0.4189 0.4189 ( 1472 PWs) bands (ev): -24.3577 -24.3577 -7.4584 -7.4584 -6.3689 -6.3689 -6.3574 -6.3574 0.9017 0.9017 6.3251 6.3251 6.7781 6.7781 7.0786 7.0786 14.1944 14.1944 14.6652 14.6652 14.8062 14.8062 18.7407 18.7407 k = 0.4257 0.4257 0.4257 ( 1478 PWs) bands (ev): -24.3568 -24.3568 -7.4601 -7.4601 -6.3697 -6.3697 -6.3600 -6.3600 0.9347 0.9347 6.2898 6.2898 6.7480 6.7480 7.0040 7.0040 14.2943 14.2943 14.7190 14.7190 14.8595 14.8595 18.7586 18.7586 k = 0.4324 0.4324 0.4324 ( 1472 PWs) bands (ev): -24.3559 -24.3559 -7.4617 -7.4617 -6.3705 -6.3705 -6.3624 -6.3624 0.9663 0.9663 6.2561 6.2561 6.7204 6.7204 6.9340 6.9340 14.3932 14.3932 14.7726 14.7726 14.9108 14.9108 18.7688 18.7688 k = 0.4392 0.4392 0.4392 ( 1472 PWs) bands (ev): -24.3551 -24.3551 -7.4631 -7.4631 -6.3711 -6.3711 -6.3646 -6.3646 0.9962 0.9962 6.2241 6.2241 6.6953 6.6953 6.8693 6.8693 14.4888 14.4888 14.8260 14.8260 14.9594 14.9594 18.7710 18.7710 k = 0.4459 0.4459 0.4459 ( 1478 PWs) bands (ev): -24.3544 -24.3544 -7.4644 -7.4644 -6.3717 -6.3717 -6.3666 -6.3666 1.0241 1.0241 6.1940 6.1940 6.6728 6.6728 6.8105 6.8105 14.5784 14.5784 14.8795 14.8795 15.0049 15.0049 18.7655 18.7655 k = 0.4527 0.4527 0.4527 ( 1466 PWs) bands (ev): -24.3538 -24.3538 -7.4655 -7.4655 -6.3722 -6.3722 -6.3683 -6.3683 1.0496 1.0496 6.1661 6.1661 6.6528 6.6528 6.7582 6.7582 14.6594 14.6594 14.9336 14.9336 15.0468 15.0468 18.7536 18.7536 k = 0.4595 0.4595 0.4595 ( 1472 PWs) bands (ev): -24.3533 -24.3533 -7.4664 -7.4664 -6.3727 -6.3727 -6.3698 -6.3698 1.0725 1.0725 6.1407 6.1407 6.6354 6.6354 6.7126 6.7126 14.7293 14.7293 14.9879 14.9879 15.0844 15.0844 18.7373 18.7375 k = 0.4662 0.4662 0.4662 ( 1472 PWs) bands (ev): -24.3528 -24.3528 -7.4673 -7.4673 -6.3731 -6.3731 -6.3711 -6.3711 1.0925 1.0925 6.1181 6.1181 6.6206 6.6206 6.6741 6.6741 14.7868 14.7868 15.0414 15.0414 15.1174 15.1174 18.7178 18.7181 k = 0.4730 0.4730 0.4730 ( 1472 PWs) bands (ev): -24.3524 -24.3524 -7.4679 -7.4679 -6.3734 -6.3734 -6.3721 -6.3721 1.1092 1.1092 6.0988 6.0988 6.6085 6.6085 6.6426 6.6426 14.8321 14.8321 15.0913 15.0913 15.1451 15.1451 18.6996 18.7006 k = 0.4797 0.4797 0.4797 ( 1472 PWs) bands (ev): -24.3522 -24.3522 -7.4685 -7.4685 -6.3736 -6.3736 -6.3729 -6.3729 1.1225 1.1225 6.0832 6.0832 6.5991 6.5991 6.6181 6.6181 14.8658 14.8658 15.1346 15.1346 15.1672 15.1672 18.6840 18.6843 k = 0.4865 0.4865 0.4865 ( 1472 PWs) bands (ev): -24.3519 -24.3519 -7.4688 -7.4688 -6.3738 -6.3738 -6.3735 -6.3735 1.1321 1.1321 6.0718 6.0718 6.5923 6.5923 6.6008 6.6008 14.8891 14.8891 15.1680 15.1680 15.1833 15.1833 18.6721 18.6724 k = 0.4932 0.4932 0.4932 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3739 -6.3739 -6.3738 -6.3738 1.1379 1.1379 6.0648 6.0648 6.5883 6.5883 6.5904 6.5904 14.9027 14.9027 15.1891 15.1891 15.1930 15.1930 18.6646 18.6647 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3740 -6.3740 -6.3740 -6.3740 1.1399 1.1399 6.0625 6.0625 6.5869 6.5869 6.5869 6.5869 14.9072 14.9072 15.1963 15.1963 15.1963 15.1963 18.6621 18.6621 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3740 -6.3740 -6.3740 -6.3740 1.1399 1.1399 6.0625 6.0625 6.5869 6.5869 6.5869 6.5869 14.9072 14.9072 15.1963 15.1963 15.1963 15.1963 18.6621 18.6621 k = 0.4917 0.5000 0.4917 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3740 -6.3740 -6.3738 -6.3738 1.1379 1.1379 6.0648 6.0648 6.5882 6.5882 6.5905 6.5905 14.9026 14.9026 15.1887 15.1887 15.1933 15.1933 18.6635 18.6661 k = 0.4833 0.5000 0.4833 ( 1472 PWs) bands (ev): -24.3519 -24.3519 -7.4688 -7.4688 -6.3742 -6.3742 -6.3731 -6.3731 1.1320 1.1320 6.0719 6.0719 6.5922 6.5922 6.6012 6.6012 14.8886 14.8886 15.1663 15.1663 15.1846 15.1846 18.6663 18.6663 k = 0.4750 0.5000 0.4750 ( 1472 PWs) bands (ev): -24.3522 -24.3522 -7.4685 -7.4685 -6.3745 -6.3745 -6.3721 -6.3721 1.1222 1.1222 6.0835 6.0835 6.5987 6.5987 6.6192 6.6192 14.8643 14.8643 15.1313 15.1313 15.1703 15.1703 18.6706 18.6706 k = 0.4667 0.5000 0.4667 ( 1472 PWs) bands (ev): -24.3525 -24.3525 -7.4679 -7.4679 -6.3748 -6.3748 -6.3706 -6.3706 1.1087 1.1087 6.0992 6.0992 6.6078 6.6078 6.6445 6.6445 14.8284 14.8284 15.0864 15.0864 15.1509 15.1509 18.6749 18.6749 k = 0.4583 0.5000 0.4583 ( 1472 PWs) bands (ev): -24.3528 -24.3528 -7.4673 -7.4673 -6.3753 -6.3753 -6.3688 -6.3688 1.0918 1.0918 6.1187 6.1187 6.6194 6.6194 6.6774 6.6774 14.7791 14.7791 15.0353 15.0353 15.1270 15.1270 18.6780 18.6780 k = 0.4500 0.5000 0.4500 ( 1472 PWs) bands (ev): -24.3533 -24.3533 -7.4664 -7.4664 -6.3759 -6.3759 -6.3665 -6.3665 1.0715 1.0715 6.1413 6.1413 6.6334 6.6334 6.7179 6.7179 14.7154 14.7154 14.9812 14.9812 15.0993 15.0993 18.6791 18.6791 k = 0.4417 0.5000 0.4417 ( 1472 PWs) bands (ev): -24.3538 -24.3538 -7.4655 -7.4655 -6.3766 -6.3766 -6.3638 -6.3638 1.0483 1.0483 6.1667 6.1667 6.6499 6.6499 6.7660 6.7660 14.6379 14.6379 14.9260 14.9260 15.0683 15.0683 18.6774 18.6774 k = 0.4333 0.5000 0.4333 ( 1472 PWs) bands (ev): -24.3545 -24.3545 -7.4644 -7.4644 -6.3774 -6.3774 -6.3607 -6.3607 1.0224 1.0224 6.1943 6.1943 6.6686 6.6686 6.8218 6.8218 14.5483 14.5483 14.8702 14.8702 15.0347 15.0347 18.6727 18.6727 k = 0.4250 0.5000 0.4250 ( 1468 PWs) bands (ev): -24.3552 -24.3552 -7.4632 -7.4632 -6.3783 -6.3783 -6.3572 -6.3572 0.9941 0.9941 6.2237 6.2237 6.6895 6.6895 6.8852 6.8852 14.4496 14.4496 14.8132 14.8132 14.9991 14.9991 18.6647 18.6647 k = 0.4167 0.5000 0.4167 ( 1460 PWs) bands (ev): -24.3559 -24.3559 -7.4619 -7.4619 -6.3793 -6.3793 -6.3532 -6.3532 0.9638 0.9638 6.2545 6.2545 6.7126 6.7126 6.9559 6.9559 14.3447 14.3447 14.7544 14.7544 14.9617 14.9617 18.6535 18.6535 k = 0.4083 0.5000 0.4083 ( 1464 PWs) bands (ev): -24.3568 -24.3568 -7.4604 -7.4604 -6.3804 -6.3804 -6.3489 -6.3489 0.9318 0.9318 6.2863 6.2863 6.7376 6.7376 7.0336 7.0336 14.2359 14.2359 14.6935 14.6935 14.9230 14.9230 18.6390 18.6390 k = 0.4000 0.5000 0.4000 ( 1464 PWs) bands (ev): -24.3577 -24.3577 -7.4589 -7.4589 -6.3815 -6.3815 -6.3442 -6.3442 0.8984 0.8984 6.3189 6.3189 6.7646 6.7646 7.1178 7.1178 14.1255 14.1255 14.6305 14.6305 14.8833 14.8833 18.6215 18.6215 k = 0.3917 0.5000 0.3917 ( 1476 PWs) bands (ev): -24.3587 -24.3587 -7.4572 -7.4572 -6.3827 -6.3827 -6.3390 -6.3390 0.8639 0.8639 6.3519 6.3519 6.7935 6.7935 7.2081 7.2081 14.0153 14.0153 14.5655 14.5655 14.8429 14.8429 18.6011 18.6011 k = 0.3833 0.5000 0.3833 ( 1476 PWs) bands (ev): -24.3598 -24.3598 -7.4555 -7.4555 -6.3840 -6.3840 -6.3335 -6.3335 0.8287 0.8287 6.3851 6.3851 6.8242 6.8242 7.3039 7.3039 13.9067 13.9067 14.4986 14.4986 14.8020 14.8020 18.5779 18.5779 k = 0.3750 0.5000 0.3750 ( 1472 PWs) bands (ev): -24.3609 -24.3609 -7.4537 -7.4537 -6.3854 -6.3854 -6.3276 -6.3276 0.7930 0.7930 6.4180 6.4180 6.8567 6.8567 7.4048 7.4048 13.8013 13.8013 14.4303 14.4303 14.7610 14.7610 18.5521 18.5521 k = 0.3667 0.5000 0.3667 ( 1484 PWs) bands (ev): -24.3621 -24.3621 -7.4519 -7.4519 -6.3867 -6.3867 -6.3213 -6.3213 0.7571 0.7571 6.4502 6.4502 6.8911 6.8911 7.5100 7.5100 13.7000 13.7000 14.3607 14.3607 14.7203 14.7203 18.5238 18.5238 k = 0.3583 0.5000 0.3583 ( 1484 PWs) bands (ev): -24.3633 -24.3633 -7.4500 -7.4500 -6.3882 -6.3882 -6.3147 -6.3147 0.7213 0.7213 6.4812 6.4812 6.9274 6.9274 7.6190 7.6190 13.6042 13.6042 14.2903 14.2903 14.6801 14.6801 18.4933 18.4933 k = 0.3500 0.5000 0.3500 ( 1484 PWs) bands (ev): -24.3646 -24.3646 -7.4480 -7.4480 -6.3896 -6.3896 -6.3077 -6.3077 0.6858 0.6858 6.5105 6.5105 6.9659 6.9659 7.7312 7.7312 13.5146 13.5146 14.2192 14.2192 14.6409 14.6409 18.4607 18.4607 k = 0.3417 0.5000 0.3417 ( 1480 PWs) bands (ev): -24.3660 -24.3660 -7.4461 -7.4461 -6.3911 -6.3911 -6.3003 -6.3003 0.6507 0.6507 6.5376 6.5376 7.0066 7.0066 7.8460 7.8460 13.4323 13.4323 14.1477 14.1477 14.6030 14.6030 18.4262 18.4262 k = 0.3333 0.5000 0.3333 ( 1478 PWs) bands (ev): -24.3674 -24.3674 -7.4441 -7.4441 -6.3925 -6.3925 -6.2926 -6.2926 0.6163 0.6163 6.5617 6.5617 7.0499 7.0499 7.9627 7.9627 13.3581 13.3581 14.0761 14.0761 14.5671 14.5671 18.3900 18.3900 k = 0.3250 0.5000 0.3250 ( 1480 PWs) bands (ev): -24.3689 -24.3689 -7.4421 -7.4421 -6.3939 -6.3939 -6.2845 -6.2845 0.5828 0.5828 6.5822 6.5822 7.0958 7.0958 8.0807 8.0807 13.2928 13.2928 14.0046 14.0046 14.5335 14.5335 18.3522 18.3522 k = 0.3167 0.5000 0.3167 ( 1476 PWs) bands (ev): -24.3704 -24.3704 -7.4402 -7.4402 -6.3954 -6.3954 -6.2762 -6.2762 0.5503 0.5503 6.5986 6.5986 7.1446 7.1446 8.1994 8.1994 13.2369 13.2369 13.9334 13.9334 14.5027 14.5027 18.3131 18.3131 k = 0.3083 0.5000 0.3083 ( 1476 PWs) bands (ev): -24.3719 -24.3719 -7.4383 -7.4383 -6.3967 -6.3967 -6.2675 -6.2675 0.5189 0.5189 6.6105 6.6105 7.1964 7.1964 8.3180 8.3180 13.1912 13.1912 13.8627 13.8627 14.4753 14.4753 18.2728 18.2728 k = 0.3000 0.5000 0.3000 ( 1480 PWs) bands (ev): -24.3735 -24.3735 -7.4364 -7.4364 -6.3980 -6.3980 -6.2585 -6.2585 0.4887 0.4887 6.6173 6.6173 7.2512 7.2512 8.4359 8.4359 13.1561 13.1561 13.7926 13.7926 14.4519 14.4519 18.2316 18.2316 k = 0.2917 0.5000 0.2917 ( 1476 PWs) bands (ev): -24.3751 -24.3751 -7.4347 -7.4347 -6.3993 -6.3993 -6.2493 -6.2493 0.4599 0.4599 6.6189 6.6189 7.3091 7.3091 8.5524 8.5524 13.1321 13.1321 13.7233 13.7233 14.4331 14.4331 18.1896 18.1896 k = 0.2833 0.5000 0.2833 ( 1476 PWs) bands (ev): -24.3767 -24.3767 -7.4330 -7.4330 -6.4004 -6.4004 -6.2398 -6.2398 0.4324 0.4324 6.6150 6.6150 7.3700 7.3700 8.6669 8.6669 13.1194 13.1194 13.6550 13.6550 14.4194 14.4194 18.1470 18.1470 k = 0.2750 0.5000 0.2750 ( 1472 PWs) bands (ev): -24.3784 -24.3784 -7.4314 -7.4314 -6.4014 -6.4014 -6.2301 -6.2301 0.4064 0.4064 6.6057 6.6057 7.4338 7.4338 8.7785 8.7785 13.1184 13.1184 13.5877 13.5877 14.4116 14.4116 18.1041 18.1041 k = 0.2667 0.5000 0.2667 ( 1472 PWs) bands (ev): -24.3800 -24.3800 -7.4299 -7.4299 -6.4024 -6.4024 -6.2202 -6.2202 0.3819 0.3819 6.5910 6.5910 7.5003 7.5003 8.8867 8.8867 13.1291 13.1291 13.5217 13.5217 14.4101 14.4101 18.0609 18.0609 k = 0.2583 0.5000 0.2583 ( 1472 PWs) bands (ev): -24.3817 -24.3817 -7.4285 -7.4285 -6.4032 -6.4032 -6.2101 -6.2101 0.3589 0.3589 6.5710 6.5710 7.5695 7.5695 8.9906 8.9906 13.1516 13.1516 13.4570 13.4570 14.4157 14.4157 18.0176 18.0176 k = 0.2500 0.5000 0.2500 ( 1472 PWs) bands (ev): -24.3834 -24.3834 -7.4273 -7.4273 -6.4038 -6.4038 -6.1998 -6.1998 0.3375 0.3375 6.5460 6.5460 7.6411 7.6411 9.0898 9.0898 13.1856 13.1856 13.3938 13.3938 14.4289 14.4289 17.9744 17.9744 k = 0.2417 0.5000 0.2417 ( 1476 PWs) bands (ev): -24.3851 -24.3851 -7.4262 -7.4262 -6.4043 -6.4043 -6.1894 -6.1894 0.3176 0.3176 6.5162 6.5162 7.7150 7.7150 9.1835 9.1835 13.2303 13.2303 13.3330 13.3330 14.4502 14.4502 17.9315 17.9315 k = 0.2333 0.5000 0.2333 ( 1480 PWs) bands (ev): -24.3868 -24.3868 -7.4252 -7.4252 -6.4046 -6.4046 -6.1789 -6.1789 0.2992 0.2992 6.4820 6.4820 7.7910 7.7910 9.2713 9.2713 13.2618 13.2618 13.2983 13.2983 14.4800 14.4800 17.8889 17.8889 k = 0.2250 0.5000 0.2250 ( 1476 PWs) bands (ev): -24.3885 -24.3885 -7.4244 -7.4244 -6.4048 -6.4048 -6.1683 -6.1683 0.2824 0.2824 6.4439 6.4439 7.8689 7.8689 9.3526 9.3526 13.2096 13.2096 13.3599 13.3599 14.5188 14.5188 17.8469 17.8469 k = 0.2167 0.5000 0.2167 ( 1476 PWs) bands (ev): -24.3901 -24.3901 -7.4238 -7.4238 -6.4048 -6.4048 -6.1577 -6.1577 0.2671 0.2671 6.4022 6.4022 7.9486 7.9486 9.4273 9.4273 13.1531 13.1531 13.4382 13.4382 14.5667 14.5667 17.8055 17.8055 k = 0.2083 0.5000 0.2083 ( 1480 PWs) bands (ev): -24.3918 -24.3918 -7.4234 -7.4234 -6.4046 -6.4046 -6.1470 -6.1470 0.2532 0.2532 6.3574 6.3574 8.0298 8.0298 9.4949 9.4949 13.0978 13.0978 13.5272 13.5272 14.6238 14.6238 17.7648 17.7648 k = 0.2000 0.5000 0.2000 ( 1480 PWs) bands (ev): -24.3934 -24.3934 -7.4231 -7.4231 -6.4043 -6.4043 -6.1363 -6.1363 0.2407 0.2407 6.3100 6.3100 8.1123 8.1123 9.5555 9.5555 13.0443 13.0443 13.6263 13.6263 14.6902 14.6902 17.7249 17.7249 k = 0.1917 0.5000 0.1917 ( 1472 PWs) bands (ev): -24.3951 -24.3951 -7.4230 -7.4230 -6.4038 -6.4038 -6.1257 -6.1257 0.2296 0.2296 6.2605 6.2605 8.1958 8.1958 9.6090 9.6090 12.9925 12.9925 13.7347 13.7347 14.7656 14.7656 17.6860 17.6860 k = 0.1833 0.5000 0.1833 ( 1472 PWs) bands (ev): -24.3966 -24.3966 -7.4230 -7.4230 -6.4031 -6.4031 -6.1152 -6.1152 0.2197 0.2197 6.2094 6.2094 8.2803 8.2803 9.6556 9.6556 12.9426 12.9426 13.8521 13.8521 14.8496 14.8496 17.6479 17.6479 k = 0.1750 0.5000 0.1750 ( 1472 PWs) bands (ev): -24.3982 -24.3982 -7.4232 -7.4232 -6.4022 -6.4022 -6.1047 -6.1047 0.2111 0.2111 6.1572 6.1572 8.3652 8.3652 9.6956 9.6956 12.8946 12.8946 13.9777 13.9777 14.9418 14.9418 17.6107 17.6107 k = 0.1667 0.5000 0.1667 ( 1472 PWs) bands (ev): -24.3997 -24.3997 -7.4236 -7.4236 -6.4012 -6.4012 -6.0945 -6.0945 0.2037 0.2037 6.1043 6.1043 8.4505 8.4505 9.7295 9.7295 12.8485 12.8485 14.1112 14.1112 15.0414 15.0414 17.5741 17.5741 k = 0.1583 0.5000 0.1583 ( 1462 PWs) bands (ev): -24.4012 -24.4012 -7.4240 -7.4240 -6.4001 -6.4001 -6.0844 -6.0844 0.1973 0.1973 6.0512 6.0512 8.5357 8.5357 9.7576 9.7576 12.8045 12.8045 14.2518 14.2518 15.1478 15.1478 17.5369 17.5369 k = 0.1500 0.5000 0.1500 ( 1462 PWs) bands (ev): -24.4026 -24.4026 -7.4246 -7.4246 -6.3988 -6.3988 -6.0745 -6.0745 0.1920 0.1920 5.9983 5.9983 8.6204 8.6204 9.7806 9.7806 12.7626 12.7626 14.3991 14.3991 15.2599 15.2599 17.4929 17.4929 k = 0.1417 0.5000 0.1417 ( 1462 PWs) bands (ev): -24.4040 -24.4040 -7.4253 -7.4253 -6.3975 -6.3975 -6.0649 -6.0649 0.1875 0.1875 5.9461 5.9461 8.7043 8.7043 9.7990 9.7990 12.7228 12.7228 14.5524 14.5524 15.3767 15.3767 17.3999 17.3999 k = 0.1333 0.5000 0.1333 ( 1466 PWs) bands (ev): -24.4053 -24.4053 -7.4262 -7.4262 -6.3960 -6.3960 -6.0556 -6.0556 0.1839 0.1839 5.8948 5.8948 8.7869 8.7869 9.8137 9.8137 12.6850 12.6850 14.7109 14.7109 15.4971 15.4971 17.2394 17.2394 k = 0.1250 0.5000 0.1250 ( 1460 PWs) bands (ev): -24.4066 -24.4066 -7.4270 -7.4270 -6.3945 -6.3945 -6.0466 -6.0466 0.1811 0.1811 5.8450 5.8450 8.8677 8.8677 9.8252 9.8252 12.6494 12.6494 14.8741 14.8741 15.6199 15.6199 17.0701 17.0701 k = 0.1167 0.5000 0.1167 ( 1466 PWs) bands (ev): -24.4077 -24.4077 -7.4280 -7.4280 -6.3930 -6.3930 -6.0380 -6.0380 0.1789 0.1789 5.7968 5.7968 8.9460 8.9460 9.8344 9.8344 12.6160 12.6160 15.0410 15.0410 15.7438 15.7438 16.9050 16.9050 k = 0.1083 0.5000 0.1083 ( 1462 PWs) bands (ev): -24.4089 -24.4089 -7.4290 -7.4290 -6.3914 -6.3914 -6.0298 -6.0298 0.1773 0.1773 5.7507 5.7507 9.0213 9.0213 9.8419 9.8419 12.5848 12.5848 15.2108 15.2108 15.8673 15.8673 16.7466 16.7466 k = 0.1000 0.5000 0.1000 ( 1462 PWs) bands (ev): -24.4099 -24.4099 -7.4300 -7.4300 -6.3898 -6.3898 -6.0220 -6.0220 0.1762 0.1762 5.7069 5.7069 9.0927 9.0927 9.8486 9.8486 12.5559 12.5559 15.3823 15.3823 15.9890 15.9890 16.5958 16.5958 k = 0.0917 0.5000 0.0917 ( 1462 PWs) bands (ev): -24.4109 -24.4109 -7.4310 -7.4310 -6.3883 -6.3883 -6.0147 -6.0147 0.1756 0.1756 5.6656 5.6656 9.1596 9.1596 9.8552 9.8552 12.5291 12.5291 15.5542 15.5542 16.1072 16.1072 16.4536 16.4536 k = 0.0833 0.5000 0.0833 ( 1458 PWs) bands (ev): -24.4118 -24.4118 -7.4320 -7.4320 -6.3868 -6.3868 -6.0079 -6.0079 0.1753 0.1753 5.6272 5.6272 9.2210 9.2210 9.8623 9.8623 12.5047 12.5047 15.7251 15.7251 16.2200 16.2200 16.3213 16.3213 k = 0.0750 0.5000 0.0750 ( 1462 PWs) bands (ev): -24.4127 -24.4127 -7.4329 -7.4329 -6.3853 -6.3853 -6.0017 -6.0017 0.1752 0.1752 5.5917 5.5917 9.2763 9.2763 9.8706 9.8706 12.4825 12.4825 15.8929 15.8929 16.1959 16.1959 16.3293 16.3293 k = 0.0667 0.5000 0.0667 ( 1462 PWs) bands (ev): -24.4134 -24.4134 -7.4338 -7.4338 -6.3840 -6.3840 -5.9961 -5.9961 0.1754 0.1754 5.5595 5.5595 9.3247 9.3247 9.8804 9.8804 12.4626 12.4626 16.0549 16.0549 16.0840 16.0840 16.4281 16.4281 k = 0.0583 0.5000 0.0583 ( 1460 PWs) bands (ev): -24.4141 -24.4141 -7.4347 -7.4347 -6.3828 -6.3828 -5.9910 -5.9910 0.1757 0.1757 5.5307 5.5307 9.3659 9.3659 9.8919 9.8919 12.4450 12.4450 15.9819 15.9819 16.2094 16.2094 16.5181 16.5181 k = 0.0500 0.5000 0.0500 ( 1460 PWs) bands (ev): -24.4147 -24.4147 -7.4354 -7.4354 -6.3817 -6.3817 -5.9865 -5.9865 0.1761 0.1761 5.5055 5.5055 9.3999 9.3999 9.9047 9.9047 12.4298 12.4298 15.8921 15.8921 16.3513 16.3513 16.5979 16.5979 k = 0.0417 0.5000 0.0417 ( 1456 PWs) bands (ev): -24.4152 -24.4152 -7.4361 -7.4361 -6.3807 -6.3807 -5.9828 -5.9828 0.1765 0.1765 5.4839 5.4839 9.4268 9.4268 9.9182 9.9182 12.4169 12.4169 15.8148 15.8148 16.4771 16.4771 16.6665 16.6665 k = 0.0333 0.5000 0.0333 ( 1468 PWs) bands (ev): -24.4156 -24.4156 -7.4367 -7.4367 -6.3799 -6.3799 -5.9796 -5.9796 0.1769 0.1769 5.4660 5.4660 9.4474 9.4474 9.9314 9.9314 12.4063 12.4063 15.7505 15.7505 16.5828 16.5828 16.7230 16.7230 k = 0.0250 0.5000 0.0250 ( 1462 PWs) bands (ev): -24.4159 -24.4159 -7.4371 -7.4371 -6.3792 -6.3792 -5.9772 -5.9772 0.1773 0.1773 5.4521 5.4521 9.4623 9.4623 9.9431 9.9431 12.3980 12.3980 15.7000 15.7000 16.6654 16.6654 16.7669 16.7669 k = 0.0167 0.5000 0.0167 ( 1462 PWs) bands (ev): -24.4161 -24.4161 -7.4374 -7.4374 -6.3788 -6.3788 -5.9754 -5.9754 0.1775 0.1775 5.4421 5.4421 9.4724 9.4724 9.9524 9.9524 12.3921 12.3921 15.6635 15.6635 16.7236 16.7236 16.7980 16.7980 k = 0.0083 0.5000 0.0083 ( 1462 PWs) bands (ev): -24.4163 -24.4163 -7.4376 -7.4376 -6.3785 -6.3785 -5.9743 -5.9743 0.1777 0.1777 5.4361 5.4361 9.4781 9.4781 9.9583 9.9583 12.3886 12.3886 15.6414 15.6414 16.7580 16.7580 16.8163 16.8163 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -24.4163 -24.4163 -7.4377 -7.4377 -6.3784 -6.3784 -5.9740 -5.9740 0.1778 0.1778 5.4340 5.4340 9.4800 9.4800 9.9604 9.9604 12.3874 12.3874 15.6341 15.6341 16.7694 16.7694 16.8223 16.8223 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -24.3825 -24.3825 -7.4515 -7.4515 -6.5001 -6.5001 -6.0727 -6.0727 0.1141 0.1141 7.1884 7.1884 7.5266 7.5266 11.1230 11.1230 11.3297 11.3297 14.0100 14.0100 14.0174 14.0174 14.4858 14.4858 k = 0.5000 0.5000 0.0116 ( 1492 PWs) bands (ev): -24.3825 -24.3825 -7.4515 -7.4515 -6.5000 -6.5000 -6.0732 -6.0732 0.1151 0.1151 7.1869 7.1869 7.5252 7.5252 11.1264 11.1264 11.3139 11.3139 14.0112 14.0112 14.0187 14.0187 14.5030 14.5030 k = 0.5000 0.5000 0.0233 ( 1488 PWs) bands (ev): -24.3824 -24.3824 -7.4515 -7.4515 -6.4995 -6.4995 -6.0746 -6.0746 0.1182 0.1182 7.1824 7.1824 7.5210 7.5210 11.1369 11.1369 11.2675 11.2675 14.0146 14.0146 14.0227 14.0227 14.5537 14.5537 k = 0.5000 0.5000 0.0349 ( 1484 PWs) bands (ev): -24.3822 -24.3822 -7.4514 -7.4514 -6.4986 -6.4986 -6.0770 -6.0770 0.1233 0.1233 7.1749 7.1749 7.5139 7.5139 11.1542 11.1542 11.1933 11.1933 14.0202 14.0202 14.0294 14.0294 14.6349 14.6349 k = 0.5000 0.5000 0.0465 ( 1480 PWs) bands (ev): -24.3819 -24.3819 -7.4513 -7.4513 -6.4975 -6.4975 -6.0803 -6.0803 0.1305 0.1305 7.1646 7.1646 7.5042 7.5042 11.0954 11.0954 11.1784 11.1784 14.0281 14.0281 14.0387 14.0387 14.7426 14.7426 k = 0.5000 0.5000 0.0581 ( 1480 PWs) bands (ev): -24.3815 -24.3815 -7.4511 -7.4511 -6.4961 -6.4961 -6.0844 -6.0844 0.1397 0.1397 7.1514 7.1514 7.4918 7.4918 10.9780 10.9780 11.2095 11.2095 14.0382 14.0382 14.0506 14.0506 14.8724 14.8724 k = 0.5000 0.5000 0.0698 ( 1488 PWs) bands (ev): -24.3811 -24.3811 -7.4510 -7.4510 -6.4943 -6.4943 -6.0895 -6.0895 0.1509 0.1509 7.1355 7.1355 7.4768 7.4768 10.8452 10.8452 11.2473 11.2473 14.0504 14.0504 14.0650 14.0650 15.0201 15.0201 k = 0.5000 0.5000 0.0814 ( 1488 PWs) bands (ev): -24.3806 -24.3806 -7.4508 -7.4508 -6.4922 -6.4922 -6.0953 -6.0953 0.1641 0.1641 7.1170 7.1170 7.4593 7.4593 10.7005 10.7005 11.2919 11.2919 14.0648 14.0648 14.0819 14.0819 15.1820 15.1820 k = 0.5000 0.5000 0.0930 ( 1488 PWs) bands (ev): -24.3800 -24.3800 -7.4506 -7.4506 -6.4899 -6.4899 -6.1020 -6.1020 0.1793 0.1793 7.0960 7.0960 7.4396 7.4396 10.5470 10.5470 11.3431 11.3431 14.0812 14.0812 14.1011 14.1011 15.3548 15.3548 k = 0.5000 0.5000 0.1047 ( 1476 PWs) bands (ev): -24.3794 -24.3794 -7.4504 -7.4504 -6.4873 -6.4873 -6.1094 -6.1094 0.1963 0.1963 7.0726 7.0726 7.4176 7.4176 10.3869 10.3869 11.4009 11.4009 14.0996 14.0996 14.1227 14.1227 15.5359 15.5359 k = 0.5000 0.5000 0.1163 ( 1476 PWs) bands (ev): -24.3786 -24.3786 -7.4502 -7.4502 -6.4844 -6.4844 -6.1174 -6.1174 0.2153 0.2153 7.0471 7.0471 7.3936 7.3936 10.2224 10.2224 11.4651 11.4651 14.1199 14.1199 14.1465 14.1465 15.7231 15.7231 k = 0.5000 0.5000 0.1279 ( 1476 PWs) bands (ev): -24.3779 -24.3779 -7.4501 -7.4501 -6.4812 -6.4812 -6.1261 -6.1261 0.2361 0.2361 7.0195 7.0195 7.3678 7.3678 10.0548 10.0548 11.5356 11.5356 14.1420 14.1420 14.1724 14.1724 15.9145 15.9145 k = 0.5000 0.5000 0.1395 ( 1476 PWs) bands (ev): -24.3770 -24.3770 -7.4499 -7.4499 -6.4779 -6.4779 -6.1353 -6.1353 0.2586 0.2586 6.9901 6.9901 7.3402 7.3402 9.8855 9.8855 11.6123 11.6123 14.1659 14.1659 14.2004 14.2004 16.1084 16.1084 k = 0.5000 0.5000 0.1512 ( 1476 PWs) bands (ev): -24.3761 -24.3761 -7.4499 -7.4499 -6.4743 -6.4743 -6.1450 -6.1450 0.2829 0.2829 6.9590 6.9590 7.3112 7.3112 9.7155 9.7155 11.6950 11.6950 14.1915 14.1915 14.2303 14.2303 16.3035 16.3035 k = 0.5000 0.5000 0.1628 ( 1460 PWs) bands (ev): -24.3752 -24.3752 -7.4498 -7.4498 -6.4705 -6.4705 -6.1552 -6.1552 0.3089 0.3089 6.9264 6.9264 7.2808 7.2808 9.5456 9.5456 11.7837 11.7837 14.2186 14.2186 14.2620 14.2620 16.4985 16.4985 k = 0.5000 0.5000 0.1744 ( 1460 PWs) bands (ev): -24.3742 -24.3742 -7.4498 -7.4498 -6.4665 -6.4665 -6.1657 -6.1657 0.3365 0.3365 6.8925 6.8925 7.2492 7.2492 9.3765 9.3765 11.8780 11.8780 14.2472 14.2472 14.2955 14.2955 16.6921 16.6921 k = 0.5000 0.5000 0.1860 ( 1468 PWs) bands (ev): -24.3732 -24.3732 -7.4499 -7.4499 -6.4624 -6.4624 -6.1765 -6.1765 0.3656 0.3656 6.8575 6.8575 7.2168 7.2168 9.2089 9.2089 11.9779 11.9779 14.2772 14.2772 14.3304 14.3304 16.8834 16.8834 k = 0.5000 0.5000 0.1977 ( 1468 PWs) bands (ev): -24.3722 -24.3722 -7.4500 -7.4500 -6.4581 -6.4581 -6.1875 -6.1875 0.3962 0.3962 6.8216 6.8216 7.1836 7.1836 9.0432 9.0432 12.0831 12.0831 14.3084 14.3084 14.3669 14.3669 17.0713 17.0713 k = 0.5000 0.5000 0.2093 ( 1468 PWs) bands (ev): -24.3711 -24.3711 -7.4503 -7.4503 -6.4538 -6.4538 -6.1986 -6.1986 0.4280 0.4280 6.7850 6.7850 7.1498 7.1498 8.8799 8.8799 12.1934 12.1934 14.3408 14.3408 14.4046 14.4046 17.2547 17.2547 k = 0.5000 0.5000 0.2209 ( 1460 PWs) bands (ev): -24.3700 -24.3700 -7.4506 -7.4506 -6.4493 -6.4493 -6.2098 -6.2098 0.4611 0.4611 6.7478 6.7478 7.1157 7.1157 8.7194 8.7194 12.3086 12.3086 14.3741 14.3741 14.4435 14.4435 17.4329 17.4329 k = 0.5000 0.5000 0.2326 ( 1460 PWs) bands (ev): -24.3689 -24.3689 -7.4510 -7.4510 -6.4447 -6.4447 -6.2211 -6.2211 0.4954 0.4954 6.7103 6.7103 7.0814 7.0814 8.5622 8.5622 12.4284 12.4284 14.4084 14.4084 14.4834 14.4834 17.6049 17.6049 k = 0.5000 0.5000 0.2442 ( 1460 PWs) bands (ev): -24.3678 -24.3678 -7.4514 -7.4514 -6.4402 -6.4402 -6.2322 -6.2322 0.5306 0.5306 6.6725 6.6725 7.0471 7.0471 8.4086 8.4086 12.5526 12.5526 14.4434 14.4434 14.5242 14.5242 17.7700 17.7700 k = 0.5000 0.5000 0.2558 ( 1460 PWs) bands (ev): -24.3666 -24.3666 -7.4520 -7.4520 -6.4356 -6.4356 -6.2433 -6.2433 0.5667 0.5667 6.6346 6.6346 7.0130 7.0130 8.2588 8.2588 12.6807 12.6807 14.4790 14.4790 14.5656 14.5656 17.9274 17.9274 k = 0.5000 0.5000 0.2674 ( 1460 PWs) bands (ev): -24.3655 -24.3655 -7.4527 -7.4527 -6.4310 -6.4310 -6.2542 -6.2542 0.6034 0.6034 6.5969 6.5969 6.9792 6.9792 8.1134 8.1134 12.8126 12.8126 14.5150 14.5150 14.6076 14.6076 18.0764 18.0764 k = 0.5000 0.5000 0.2791 ( 1464 PWs) bands (ev): -24.3644 -24.3644 -7.4535 -7.4535 -6.4264 -6.4264 -6.2648 -6.2648 0.6407 0.6407 6.5594 6.5594 6.9461 6.9461 7.9726 7.9726 12.9478 12.9478 14.5514 14.5514 14.6499 14.6499 18.2165 18.2165 k = 0.5000 0.5000 0.2907 ( 1464 PWs) bands (ev): -24.3633 -24.3633 -7.4543 -7.4543 -6.4219 -6.4219 -6.2751 -6.2751 0.6784 0.6784 6.5222 6.5222 6.9136 6.9136 7.8367 7.8367 13.0858 13.0858 14.5879 14.5879 14.6923 14.6923 18.3466 18.3466 k = 0.5000 0.5000 0.3023 ( 1456 PWs) bands (ev): -24.3622 -24.3622 -7.4552 -7.4552 -6.4174 -6.4174 -6.2851 -6.2851 0.7162 0.7162 6.4855 6.4855 6.8819 6.8819 7.7062 7.7062 13.2263 13.2263 14.6244 14.6244 14.7347 14.7347 18.4646 18.4646 k = 0.5000 0.5000 0.3140 ( 1472 PWs) bands (ev): -24.3612 -24.3612 -7.4562 -7.4562 -6.4131 -6.4131 -6.2947 -6.2947 0.7540 0.7540 6.4493 6.4493 6.8513 6.8513 7.5813 7.5813 13.3687 13.3687 14.6608 14.6608 14.7768 14.7768 18.5567 18.5567 k = 0.5000 0.5000 0.3256 ( 1472 PWs) bands (ev): -24.3602 -24.3602 -7.4572 -7.4572 -6.4089 -6.4089 -6.3039 -6.3039 0.7915 0.7915 6.4138 6.4138 6.8218 6.8218 7.4625 7.4625 13.5124 13.5124 14.6968 14.6968 14.8183 14.8183 18.5915 18.5915 k = 0.5000 0.5000 0.3372 ( 1472 PWs) bands (ev): -24.3592 -24.3592 -7.4583 -7.4583 -6.4048 -6.4048 -6.3126 -6.3126 0.8284 0.8284 6.3790 6.3790 6.7936 6.7936 7.3501 7.3501 13.6566 13.6566 14.7324 14.7324 14.8591 14.8591 18.6041 18.6041 k = 0.5000 0.5000 0.3488 ( 1472 PWs) bands (ev): -24.3582 -24.3582 -7.4594 -7.4594 -6.4009 -6.4009 -6.3208 -6.3208 0.8646 0.8646 6.3449 6.3449 6.7668 6.7668 7.2444 7.2444 13.8006 13.8006 14.7673 14.7673 14.8988 14.8988 18.6128 18.6128 k = 0.5000 0.5000 0.3605 ( 1480 PWs) bands (ev): -24.3573 -24.3573 -7.4605 -7.4605 -6.3972 -6.3972 -6.3285 -6.3285 0.8998 0.8998 6.3118 6.3118 6.7415 6.7415 7.1459 7.1459 13.9433 13.9433 14.8016 14.8016 14.9373 14.9373 18.6202 18.6202 k = 0.5000 0.5000 0.3721 ( 1480 PWs) bands (ev): -24.3565 -24.3565 -7.4617 -7.4617 -6.3937 -6.3937 -6.3356 -6.3356 0.9336 0.9336 6.2796 6.2796 6.7178 6.7178 7.0550 7.0550 14.0836 14.0836 14.8352 14.8352 14.9741 14.9741 18.6268 18.6268 k = 0.5000 0.5000 0.3837 ( 1480 PWs) bands (ev): -24.3557 -24.3557 -7.4628 -7.4628 -6.3904 -6.3904 -6.3422 -6.3422 0.9659 0.9659 6.2485 6.2485 6.6958 6.6958 6.9718 6.9718 14.2201 14.2201 14.8682 14.8682 15.0091 15.0091 18.6328 18.6328 k = 0.5000 0.5000 0.3953 ( 1472 PWs) bands (ev): -24.3550 -24.3550 -7.4638 -7.4638 -6.3874 -6.3874 -6.3481 -6.3481 0.9962 0.9962 6.2186 6.2186 6.6757 6.6757 6.8967 6.8967 14.3509 14.3509 14.9007 14.9007 15.0420 15.0420 18.6383 18.6383 k = 0.5000 0.5000 0.4070 ( 1472 PWs) bands (ev): -24.3543 -24.3543 -7.4648 -7.4648 -6.3847 -6.3847 -6.3535 -6.3535 1.0244 1.0244 6.1901 6.1901 6.6575 6.6575 6.8299 6.8299 14.4737 14.4737 14.9334 14.9334 15.0724 15.0724 18.6432 18.6432 k = 0.5000 0.5000 0.4186 ( 1472 PWs) bands (ev): -24.3538 -24.3538 -7.4658 -7.4658 -6.3822 -6.3822 -6.3583 -6.3583 1.0500 1.0500 6.1635 6.1635 6.6412 6.6412 6.7715 6.7715 14.5857 14.5857 14.9672 14.9672 15.1000 15.1000 18.6475 18.6475 k = 0.5000 0.5000 0.4302 ( 1472 PWs) bands (ev): -24.3532 -24.3532 -7.4666 -7.4666 -6.3801 -6.3801 -6.3624 -6.3624 1.0730 1.0730 6.1390 6.1390 6.6270 6.6270 6.7214 6.7214 14.6832 14.6832 15.0035 15.0035 15.1246 15.1246 18.6513 18.6513 k = 0.5000 0.5000 0.4419 ( 1472 PWs) bands (ev): -24.3528 -24.3528 -7.4674 -7.4674 -6.3782 -6.3782 -6.3659 -6.3659 1.0929 1.0929 6.1170 6.1170 6.6148 6.6148 6.6796 6.6796 14.7626 14.7626 15.0435 15.0435 15.1460 15.1460 18.6546 18.6546 k = 0.5000 0.5000 0.4535 ( 1472 PWs) bands (ev): -24.3524 -24.3524 -7.4680 -7.4680 -6.3767 -6.3767 -6.3688 -6.3688 1.1095 1.1095 6.0982 6.0982 6.6048 6.6048 6.6458 6.6458 14.8221 14.8221 15.0865 15.0865 15.1638 15.1638 18.6573 18.6573 k = 0.5000 0.5000 0.4651 ( 1472 PWs) bands (ev): -24.3521 -24.3521 -7.4685 -7.4685 -6.3755 -6.3755 -6.3711 -6.3711 1.1227 1.1227 6.0829 6.0829 6.5970 6.5970 6.6198 6.6198 14.8629 14.8629 15.1289 15.1289 15.1779 15.1779 18.6593 18.6594 k = 0.5000 0.5000 0.4767 ( 1472 PWs) bands (ev): -24.3519 -24.3519 -7.4688 -7.4688 -6.3746 -6.3746 -6.3727 -6.3727 1.1322 1.1322 6.0717 6.0717 6.5914 6.5914 6.6015 6.6015 14.8886 14.8886 15.1645 15.1645 15.1881 15.1881 18.6608 18.6609 k = 0.5000 0.5000 0.4884 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3741 -6.3741 -6.3736 -6.3736 1.1380 1.1380 6.0648 6.0648 6.5881 6.5881 6.5906 6.5906 14.9027 14.9027 15.1881 15.1881 15.1942 15.1942 18.6619 18.6674 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -24.3518 -24.3518 -7.4691 -7.4691 -6.3740 -6.3740 -6.3740 -6.3740 1.1399 1.1399 6.0625 6.0625 6.5869 6.5869 6.5869 6.5869 14.9072 14.9072 15.1963 15.1963 15.1963 15.1963 18.6621 18.6621 Writing output data file SrTe.save init_run : 0.15s CPU 0.30s WALL ( 1 calls) electrons : 39.87s CPU 40.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 39.86s CPU 40.96s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 329 calls) cegterg : 37.04s CPU 37.89s WALL ( 450 calls) Called by sum_band: Called by *egterg: h_psi : 15.90s CPU 16.41s WALL ( 7544 calls) s_psi : 0.84s CPU 0.86s WALL ( 7544 calls) g_psi : 0.04s CPU 0.05s WALL ( 6765 calls) cdiaghg : 18.87s CPU 19.23s WALL ( 7094 calls) cegterg:over : 1.23s CPU 1.11s WALL ( 6765 calls) cegterg:upda : 0.72s CPU 0.84s WALL ( 6765 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 1236 calls) cdiaghg:chol : 0.88s CPU 0.97s WALL ( 7094 calls) cdiaghg:inve : 0.25s CPU 0.29s WALL ( 7094 calls) cdiaghg:para : 1.34s CPU 1.29s WALL ( 14188 calls) Called by h_psi: h_psi:vloc : 14.03s CPU 14.46s WALL ( 7544 calls) h_psi:vnl : 1.86s CPU 1.92s WALL ( 7544 calls) add_vuspsi : 1.09s CPU 1.09s WALL ( 7544 calls) General routines calbec : 0.74s CPU 0.81s WALL ( 7544 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.18s CPU 13.49s WALL ( 365864 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.10s WALL ( 658 calls) Parallel routines fft_scatter : 7.26s CPU 7.41s WALL ( 365887 calls) PWSCF : 46.14s CPU 58.41s WALL This run was terminated on: 21:17:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=