Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:46 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: ./SnTe.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 23 18 5 519 342 59 Max 24 19 6 526 357 64 Sum 853 665 213 18805 12557 2205 bravais-lattice index = 14 lattice parameter (alat) = 6.5536 a.u. unit-cell volume = 281.4711 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.553570 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 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= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0000000 0.0108696 -0.0000000), wk = 0.0028329 k( 3) = ( 0.0000000 0.0217391 -0.0000000), wk = 0.0028329 k( 4) = ( 0.0000000 0.0326087 -0.0000000), wk = 0.0028329 k( 5) = ( 0.0000000 0.0434783 -0.0000000), wk = 0.0028329 k( 6) = ( 0.0000000 0.0543478 -0.0000000), wk = 0.0028329 k( 7) = ( 0.0000000 0.0652174 -0.0000000), wk = 0.0028329 k( 8) = ( 0.0000000 0.0760870 -0.0000000), wk = 0.0028329 k( 9) = ( 0.0000000 0.0869565 -0.0000000), wk = 0.0028329 k( 10) = ( 0.0000000 0.0978261 -0.0000000), wk = 0.0028329 k( 11) = ( 0.0000000 0.1086957 -0.0000000), wk = 0.0028329 k( 12) = ( 0.0000000 0.1195652 -0.0000000), wk = 0.0028329 k( 13) = ( 0.0000000 0.1304348 -0.0000000), wk = 0.0028329 k( 14) = ( 0.0000000 0.1413043 -0.0000000), wk = 0.0028329 k( 15) = ( 0.0000000 0.1521739 -0.0000000), wk = 0.0028329 k( 16) = ( 0.0000000 0.1630435 -0.0000000), wk = 0.0028329 k( 17) = ( 0.0000000 0.1739130 -0.0000000), wk = 0.0028329 k( 18) = ( 0.0000000 0.1847826 -0.0000000), wk = 0.0028329 k( 19) = ( 0.0000000 0.1956522 -0.0000000), wk = 0.0028329 k( 20) = ( 0.0000000 0.2065217 -0.0000000), wk = 0.0028329 k( 21) = ( 0.0000000 0.2173913 -0.0000000), wk = 0.0028329 k( 22) = ( 0.0000000 0.2282609 -0.0000000), wk = 0.0028329 k( 23) = ( 0.0000000 0.2391304 -0.0000000), wk = 0.0028329 k( 24) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0028329 k( 25) = ( 0.0000000 0.2608696 -0.0000000), wk = 0.0028329 k( 26) = ( 0.0000000 0.2717391 -0.0000000), wk = 0.0028329 k( 27) = ( 0.0000000 0.2826087 -0.0000000), wk = 0.0028329 k( 28) = ( 0.0000000 0.2934783 -0.0000000), wk = 0.0028329 k( 29) = ( 0.0000000 0.3043478 -0.0000000), wk = 0.0028329 k( 30) = ( 0.0000000 0.3152174 -0.0000000), wk = 0.0028329 k( 31) = ( 0.0000000 0.3260870 -0.0000000), wk = 0.0028329 k( 32) = ( 0.0000000 0.3369565 -0.0000000), wk = 0.0028329 k( 33) = ( 0.0000000 0.3478261 -0.0000000), wk = 0.0028329 k( 34) = ( 0.0000000 0.3586956 -0.0000000), wk = 0.0028329 k( 35) = ( 0.0000000 0.3695652 -0.0000000), wk = 0.0028329 k( 36) = ( 0.0000000 0.3804348 -0.0000000), wk = 0.0028329 k( 37) = ( 0.0000000 0.3913044 -0.0000000), wk = 0.0028329 k( 38) = ( 0.0000000 0.4021739 -0.0000000), wk = 0.0028329 k( 39) = ( 0.0000000 0.4130435 -0.0000000), wk = 0.0028329 k( 40) = ( 0.0000000 0.4239130 -0.0000000), wk = 0.0028329 k( 41) = ( 0.0000000 0.4347826 -0.0000000), wk = 0.0028329 k( 42) = ( 0.0000000 0.4456522 -0.0000000), wk = 0.0028329 k( 43) = ( 0.0000000 0.4565217 -0.0000000), wk = 0.0028329 k( 44) = ( 0.0000000 0.4673913 -0.0000000), wk = 0.0028329 k( 45) = ( 0.0000000 0.4782609 -0.0000000), wk = 0.0028329 k( 46) = ( 0.0000000 0.4891304 -0.0000000), wk = 0.0028329 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028329 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028329 k( 49) = ( 0.0108696 0.5000000 -0.0000000), wk = 0.0028329 k( 50) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0028329 k( 51) = ( 0.0326087 0.5000000 -0.0000000), wk = 0.0028329 k( 52) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0028329 k( 53) = ( 0.0543478 0.5000000 -0.0000000), wk = 0.0028329 k( 54) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0028329 k( 55) = ( 0.0760870 0.5000000 -0.0000000), wk = 0.0028329 k( 56) = ( 0.0869565 0.5000000 -0.0000000), wk = 0.0028329 k( 57) = ( 0.0978261 0.5000000 -0.0000000), wk = 0.0028329 k( 58) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0028329 k( 59) = ( 0.1195652 0.5000000 -0.0000000), wk = 0.0028329 k( 60) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0028329 k( 61) = ( 0.1413043 0.5000000 -0.0000000), wk = 0.0028329 k( 62) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0028329 k( 63) = ( 0.1630435 0.5000000 -0.0000000), wk = 0.0028329 k( 64) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0028329 k( 65) = ( 0.1847826 0.5000000 -0.0000000), wk = 0.0028329 k( 66) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0028329 k( 67) = ( 0.2065217 0.5000000 -0.0000000), wk = 0.0028329 k( 68) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0028329 k( 69) = ( 0.2282609 0.5000000 -0.0000000), wk = 0.0028329 k( 70) = ( 0.2391304 0.5000000 -0.0000000), wk = 0.0028329 k( 71) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0028329 k( 72) = ( 0.2608696 0.5000000 -0.0000000), wk = 0.0028329 k( 73) = ( 0.2717391 0.5000000 -0.0000000), wk = 0.0028329 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028329 k( 75) = ( 0.2934783 0.5000000 -0.0000000), wk = 0.0028329 k( 76) = ( 0.3043478 0.5000000 -0.0000000), wk = 0.0028329 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028329 k( 78) = ( 0.3260870 0.5000000 -0.0000000), wk = 0.0028329 k( 79) = ( 0.3369565 0.5000000 -0.0000000), wk = 0.0028329 k( 80) = ( 0.3478261 0.5000000 -0.0000000), wk = 0.0028329 k( 81) = ( 0.3586956 0.5000000 -0.0000000), wk = 0.0028329 k( 82) = ( 0.3695652 0.5000000 -0.0000000), wk = 0.0028329 k( 83) = ( 0.3804348 0.5000000 -0.0000000), wk = 0.0028329 k( 84) = ( 0.3913044 0.5000000 -0.0000000), wk = 0.0028329 k( 85) = ( 0.4021739 0.5000000 -0.0000000), wk = 0.0028329 k( 86) = ( 0.4130435 0.5000000 -0.0000000), wk = 0.0028329 k( 87) = ( 0.4239130 0.5000000 -0.0000000), wk = 0.0028329 k( 88) = ( 0.4347826 0.5000000 -0.0000000), wk = 0.0028329 k( 89) = ( 0.4456522 0.5000000 -0.0000000), wk = 0.0028329 k( 90) = ( 0.4565217 0.5000000 -0.0000000), wk = 0.0028329 k( 91) = ( 0.4673913 0.5000000 -0.0000000), wk = 0.0028329 k( 92) = ( 0.4782609 0.5000000 -0.0000000), wk = 0.0028329 k( 93) = ( 0.4891304 0.5000000 -0.0000000), wk = 0.0028329 k( 94) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028329 k( 95) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028329 k( 96) = ( 0.4923077 0.4923077 -0.0000000), wk = 0.0028329 k( 97) = ( 0.4846154 0.4846154 -0.0000000), wk = 0.0028329 k( 98) = ( 0.4769231 0.4769231 -0.0000000), wk = 0.0028329 k( 99) = ( 0.4692308 0.4692308 -0.0000000), wk = 0.0028329 k( 100) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0028329 k( 101) = ( 0.4538462 0.4538461 -0.0000000), wk = 0.0028329 k( 102) = ( 0.4461539 0.4461538 -0.0000000), wk = 0.0028329 k( 103) = ( 0.4384615 0.4384615 -0.0000000), wk = 0.0028329 k( 104) = ( 0.4307692 0.4307692 -0.0000000), wk = 0.0028329 k( 105) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0028329 k( 106) = ( 0.4153846 0.4153846 -0.0000000), wk = 0.0028329 k( 107) = ( 0.4076923 0.4076923 -0.0000000), wk = 0.0028329 k( 108) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0028329 k( 109) = ( 0.3923077 0.3923077 -0.0000000), wk = 0.0028329 k( 110) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0028329 k( 111) = ( 0.3769231 0.3769231 -0.0000000), wk = 0.0028329 k( 112) = ( 0.3692308 0.3692308 -0.0000000), wk = 0.0028329 k( 113) = ( 0.3615385 0.3615385 -0.0000000), wk = 0.0028329 k( 114) = ( 0.3538462 0.3538461 -0.0000000), wk = 0.0028329 k( 115) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0028329 k( 116) = ( 0.3384615 0.3384615 -0.0000000), wk = 0.0028329 k( 117) = ( 0.3307692 0.3307692 -0.0000000), wk = 0.0028329 k( 118) = ( 0.3230769 0.3230769 -0.0000000), wk = 0.0028329 k( 119) = ( 0.3153846 0.3153846 -0.0000000), wk = 0.0028329 k( 120) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0028329 k( 121) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0028329 k( 122) = ( 0.2923077 0.2923077 -0.0000000), wk = 0.0028329 k( 123) = ( 0.2846154 0.2846154 -0.0000000), wk = 0.0028329 k( 124) = ( 0.2769231 0.2769231 -0.0000000), wk = 0.0028329 k( 125) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0028329 k( 126) = ( 0.2615385 0.2615385 -0.0000000), wk = 0.0028329 k( 127) = ( 0.2538461 0.2538461 -0.0000000), wk = 0.0028329 k( 128) = ( 0.2461539 0.2461538 -0.0000000), wk = 0.0028329 k( 129) = ( 0.2384615 0.2384615 -0.0000000), wk = 0.0028329 k( 130) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0028329 k( 131) = ( 0.2230769 0.2230769 -0.0000000), wk = 0.0028329 k( 132) = ( 0.2153846 0.2153846 -0.0000000), wk = 0.0028329 k( 133) = ( 0.2076923 0.2076923 -0.0000000), wk = 0.0028329 k( 134) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0028329 k( 135) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0028329 k( 136) = ( 0.1846154 0.1846154 -0.0000000), wk = 0.0028329 k( 137) = ( 0.1769231 0.1769231 -0.0000000), wk = 0.0028329 k( 138) = ( 0.1692308 0.1692308 -0.0000000), wk = 0.0028329 k( 139) = ( 0.1615385 0.1615385 -0.0000000), wk = 0.0028329 k( 140) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0028329 k( 141) = ( 0.1461539 0.1461538 -0.0000000), wk = 0.0028329 k( 142) = ( 0.1384615 0.1384615 -0.0000000), wk = 0.0028329 k( 143) = ( 0.1307692 0.1307692 -0.0000000), wk = 0.0028329 k( 144) = ( 0.1230769 0.1230769 -0.0000000), wk = 0.0028329 k( 145) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0028329 k( 146) = ( 0.1076923 0.1076923 -0.0000000), wk = 0.0028329 k( 147) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0028329 k( 148) = ( 0.0923077 0.0923077 -0.0000000), wk = 0.0028329 k( 149) = ( 0.0846154 0.0846154 -0.0000000), wk = 0.0028329 k( 150) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0028329 k( 151) = ( 0.0692308 0.0692308 -0.0000000), wk = 0.0028329 k( 152) = ( 0.0615385 0.0615385 -0.0000000), wk = 0.0028329 k( 153) = ( 0.0538462 0.0538461 -0.0000000), wk = 0.0028329 k( 154) = ( 0.0461539 0.0461538 -0.0000000), wk = 0.0028329 k( 155) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0028329 k( 156) = ( 0.0307692 0.0307692 -0.0000000), wk = 0.0028329 k( 157) = ( 0.0230769 0.0230769 -0.0000000), wk = 0.0028329 k( 158) = ( 0.0153846 0.0153846 -0.0000000), wk = 0.0028329 k( 159) = ( 0.0076923 0.0076923 -0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 162) = ( 0.0063291 0.0063291 0.0063291), wk = 0.0028329 k( 163) = ( 0.0126582 0.0126582 0.0126582), wk = 0.0028329 k( 164) = ( 0.0189873 0.0189873 0.0189873), wk = 0.0028329 k( 165) = ( 0.0253165 0.0253165 0.0253165), wk = 0.0028329 k( 166) = ( 0.0316456 0.0316456 0.0316456), wk = 0.0028329 k( 167) = ( 0.0379747 0.0379747 0.0379747), wk = 0.0028329 k( 168) = ( 0.0443038 0.0443038 0.0443038), wk = 0.0028329 k( 169) = ( 0.0506329 0.0506329 0.0506329), wk = 0.0028329 k( 170) = ( 0.0569620 0.0569620 0.0569620), wk = 0.0028329 k( 171) = ( 0.0632911 0.0632911 0.0632911), wk = 0.0028329 k( 172) = ( 0.0696202 0.0696202 0.0696202), wk = 0.0028329 k( 173) = ( 0.0759494 0.0759494 0.0759494), wk = 0.0028329 k( 174) = ( 0.0822785 0.0822785 0.0822785), wk = 0.0028329 k( 175) = ( 0.0886076 0.0886076 0.0886076), wk = 0.0028329 k( 176) = ( 0.0949367 0.0949367 0.0949367), wk = 0.0028329 k( 177) = ( 0.1012658 0.1012658 0.1012658), wk = 0.0028329 k( 178) = ( 0.1075949 0.1075949 0.1075949), wk = 0.0028329 k( 179) = ( 0.1139240 0.1139240 0.1139240), wk = 0.0028329 k( 180) = ( 0.1202532 0.1202532 0.1202532), wk = 0.0028329 k( 181) = ( 0.1265823 0.1265823 0.1265823), wk = 0.0028329 k( 182) = ( 0.1329114 0.1329114 0.1329114), wk = 0.0028329 k( 183) = ( 0.1392405 0.1392405 0.1392405), wk = 0.0028329 k( 184) = ( 0.1455696 0.1455696 0.1455696), wk = 0.0028329 k( 185) = ( 0.1518987 0.1518987 0.1518987), wk = 0.0028329 k( 186) = ( 0.1582279 0.1582278 0.1582278), wk = 0.0028329 k( 187) = ( 0.1645570 0.1645570 0.1645570), wk = 0.0028329 k( 188) = ( 0.1708861 0.1708861 0.1708861), wk = 0.0028329 k( 189) = ( 0.1772152 0.1772152 0.1772152), wk = 0.0028329 k( 190) = ( 0.1835443 0.1835443 0.1835443), wk = 0.0028329 k( 191) = ( 0.1898734 0.1898734 0.1898734), wk = 0.0028329 k( 192) = ( 0.1962025 0.1962025 0.1962025), wk = 0.0028329 k( 193) = ( 0.2025317 0.2025316 0.2025316), wk = 0.0028329 k( 194) = ( 0.2088608 0.2088608 0.2088608), wk = 0.0028329 k( 195) = ( 0.2151899 0.2151899 0.2151899), wk = 0.0028329 k( 196) = ( 0.2215190 0.2215190 0.2215190), wk = 0.0028329 k( 197) = ( 0.2278481 0.2278481 0.2278481), wk = 0.0028329 k( 198) = ( 0.2341772 0.2341772 0.2341772), wk = 0.0028329 k( 199) = ( 0.2405063 0.2405063 0.2405063), wk = 0.0028329 k( 200) = ( 0.2468354 0.2468354 0.2468354), wk = 0.0028329 k( 201) = ( 0.2531646 0.2531646 0.2531646), wk = 0.0028329 k( 202) = ( 0.2594937 0.2594937 0.2594937), wk = 0.0028329 k( 203) = ( 0.2658228 0.2658228 0.2658228), wk = 0.0028329 k( 204) = ( 0.2721519 0.2721519 0.2721519), wk = 0.0028329 k( 205) = ( 0.2784810 0.2784810 0.2784810), wk = 0.0028329 k( 206) = ( 0.2848101 0.2848101 0.2848101), wk = 0.0028329 k( 207) = ( 0.2911392 0.2911392 0.2911392), wk = 0.0028329 k( 208) = ( 0.2974683 0.2974683 0.2974683), wk = 0.0028329 k( 209) = ( 0.3037975 0.3037975 0.3037975), wk = 0.0028329 k( 210) = ( 0.3101266 0.3101266 0.3101266), wk = 0.0028329 k( 211) = ( 0.3164557 0.3164557 0.3164557), wk = 0.0028329 k( 212) = ( 0.3227848 0.3227848 0.3227848), wk = 0.0028329 k( 213) = ( 0.3291139 0.3291139 0.3291139), wk = 0.0028329 k( 214) = ( 0.3354430 0.3354430 0.3354430), wk = 0.0028329 k( 215) = ( 0.3417721 0.3417721 0.3417721), wk = 0.0028329 k( 216) = ( 0.3481013 0.3481013 0.3481013), wk = 0.0028329 k( 217) = ( 0.3544304 0.3544304 0.3544304), wk = 0.0028329 k( 218) = ( 0.3607595 0.3607595 0.3607595), wk = 0.0028329 k( 219) = ( 0.3670886 0.3670886 0.3670886), wk = 0.0028329 k( 220) = ( 0.3734177 0.3734177 0.3734177), wk = 0.0028329 k( 221) = ( 0.3797468 0.3797468 0.3797468), wk = 0.0028329 k( 222) = ( 0.3860760 0.3860759 0.3860759), wk = 0.0028329 k( 223) = ( 0.3924051 0.3924051 0.3924051), wk = 0.0028329 k( 224) = ( 0.3987342 0.3987342 0.3987342), wk = 0.0028329 k( 225) = ( 0.4050633 0.4050633 0.4050633), wk = 0.0028329 k( 226) = ( 0.4113924 0.4113924 0.4113924), wk = 0.0028329 k( 227) = ( 0.4177215 0.4177215 0.4177215), wk = 0.0028329 k( 228) = ( 0.4240506 0.4240506 0.4240506), wk = 0.0028329 k( 229) = ( 0.4303798 0.4303797 0.4303797), wk = 0.0028329 k( 230) = ( 0.4367089 0.4367089 0.4367089), wk = 0.0028329 k( 231) = ( 0.4430380 0.4430380 0.4430380), wk = 0.0028329 k( 232) = ( 0.4493671 0.4493671 0.4493671), wk = 0.0028329 k( 233) = ( 0.4556962 0.4556962 0.4556962), wk = 0.0028329 k( 234) = ( 0.4620253 0.4620253 0.4620253), wk = 0.0028329 k( 235) = ( 0.4683544 0.4683544 0.4683544), wk = 0.0028329 k( 236) = ( 0.4746835 0.4746835 0.4746835), wk = 0.0028329 k( 237) = ( 0.4810127 0.4810127 0.4810127), wk = 0.0028329 k( 238) = ( 0.4873418 0.4873418 0.4873418), wk = 0.0028329 k( 239) = ( 0.4936709 0.4936709 0.4936709), wk = 0.0028329 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 242) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028329 k( 243) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028329 k( 244) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028329 k( 245) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028329 k( 246) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028329 k( 247) = ( 0.4538462 0.5000000 0.4538461), wk = 0.0028329 k( 248) = ( 0.4461539 0.5000000 0.4461538), wk = 0.0028329 k( 249) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028329 k( 250) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028329 k( 251) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028329 k( 252) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028329 k( 253) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028329 k( 254) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028329 k( 255) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028329 k( 256) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028329 k( 257) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028329 k( 258) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028329 k( 259) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028329 k( 260) = ( 0.3538462 0.5000000 0.3538461), wk = 0.0028329 k( 261) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028329 k( 262) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028329 k( 263) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028329 k( 264) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028329 k( 265) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028329 k( 266) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028329 k( 267) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028329 k( 268) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028329 k( 269) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028329 k( 270) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028329 k( 271) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028329 k( 272) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028329 k( 273) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028329 k( 274) = ( 0.2461539 0.5000000 0.2461538), wk = 0.0028329 k( 275) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028329 k( 276) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028329 k( 277) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028329 k( 278) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028329 k( 279) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028329 k( 280) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028329 k( 281) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028329 k( 282) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028329 k( 283) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028329 k( 284) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028329 k( 285) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028329 k( 286) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028329 k( 287) = ( 0.1461539 0.5000000 0.1461538), wk = 0.0028329 k( 288) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028329 k( 289) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028329 k( 290) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028329 k( 291) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028329 k( 292) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028329 k( 293) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028329 k( 294) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028329 k( 295) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028329 k( 296) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028329 k( 297) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028329 k( 298) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028329 k( 299) = ( 0.0538462 0.5000000 0.0538461), wk = 0.0028329 k( 300) = ( 0.0461539 0.5000000 0.0461538), wk = 0.0028329 k( 301) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028329 k( 302) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028329 k( 303) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028329 k( 304) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028329 k( 305) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028329 k( 306) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028329 k( 307) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0028329 k( 308) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028329 k( 309) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028329 k( 310) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028329 k( 311) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028329 k( 312) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028329 k( 313) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028329 k( 314) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028329 k( 315) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028329 k( 316) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028329 k( 317) = ( 0.5000000 0.5000000 0.1086956), wk = 0.0028329 k( 318) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028329 k( 319) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028329 k( 320) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028329 k( 321) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028329 k( 322) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028329 k( 323) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028329 k( 324) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028329 k( 325) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028329 k( 326) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028329 k( 327) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028329 k( 328) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028329 k( 329) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028329 k( 330) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028329 k( 331) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028329 k( 332) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028329 k( 333) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028329 k( 334) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028329 k( 335) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028329 k( 336) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028329 k( 337) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028329 k( 338) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028329 k( 339) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028329 k( 340) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028329 k( 341) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028329 k( 342) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028329 k( 343) = ( 0.5000000 0.5000000 0.3913043), wk = 0.0028329 k( 344) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028329 k( 345) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028329 k( 346) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028329 k( 347) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028329 k( 348) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028329 k( 349) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028329 k( 350) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028329 k( 351) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028329 k( 352) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028329 k( 353) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0000000 0.0108696 0.0000000), wk = 0.0028329 k( 3) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0028329 k( 4) = ( 0.0000000 0.0326087 0.0000000), wk = 0.0028329 k( 5) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0028329 k( 6) = ( 0.0000000 0.0543478 0.0000000), wk = 0.0028329 k( 7) = ( 0.0000000 0.0652174 0.0000000), wk = 0.0028329 k( 8) = ( 0.0000000 0.0760870 0.0000000), wk = 0.0028329 k( 9) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0028329 k( 10) = ( 0.0000000 0.0978261 0.0000000), wk = 0.0028329 k( 11) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0028329 k( 12) = ( 0.0000000 0.1195652 0.0000000), wk = 0.0028329 k( 13) = ( 0.0000000 0.1304348 0.0000000), wk = 0.0028329 k( 14) = ( 0.0000000 0.1413043 0.0000000), wk = 0.0028329 k( 15) = ( 0.0000000 0.1521739 0.0000000), wk = 0.0028329 k( 16) = ( 0.0000000 0.1630435 0.0000000), wk = 0.0028329 k( 17) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0028329 k( 18) = ( 0.0000000 0.1847826 0.0000000), wk = 0.0028329 k( 19) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0028329 k( 20) = ( 0.0000000 0.2065217 0.0000000), wk = 0.0028329 k( 21) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0028329 k( 22) = ( 0.0000000 0.2282609 0.0000000), wk = 0.0028329 k( 23) = ( 0.0000000 0.2391304 0.0000000), wk = 0.0028329 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0028329 k( 25) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0028329 k( 26) = ( 0.0000000 0.2717391 0.0000000), wk = 0.0028329 k( 27) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0028329 k( 28) = ( 0.0000000 0.2934783 0.0000000), wk = 0.0028329 k( 29) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0028329 k( 30) = ( 0.0000000 0.3152174 0.0000000), wk = 0.0028329 k( 31) = ( 0.0000000 0.3260870 0.0000000), wk = 0.0028329 k( 32) = ( 0.0000000 0.3369565 0.0000000), wk = 0.0028329 k( 33) = ( 0.0000000 0.3478261 0.0000000), wk = 0.0028329 k( 34) = ( 0.0000000 0.3586956 0.0000000), wk = 0.0028329 k( 35) = ( 0.0000000 0.3695652 0.0000000), wk = 0.0028329 k( 36) = ( 0.0000000 0.3804348 0.0000000), wk = 0.0028329 k( 37) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0028329 k( 38) = ( 0.0000000 0.4021739 0.0000000), wk = 0.0028329 k( 39) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0028329 k( 40) = ( 0.0000000 0.4239130 0.0000000), wk = 0.0028329 k( 41) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0028329 k( 42) = ( 0.0000000 0.4456522 0.0000000), wk = 0.0028329 k( 43) = ( 0.0000000 0.4565217 0.0000000), wk = 0.0028329 k( 44) = ( 0.0000000 0.4673913 0.0000000), wk = 0.0028329 k( 45) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0028329 k( 46) = ( 0.0000000 0.4891304 0.0000000), wk = 0.0028329 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028329 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028329 k( 49) = ( 0.0108696 0.5000000 0.0000000), wk = 0.0028329 k( 50) = ( 0.0217391 0.5000000 0.0000000), wk = 0.0028329 k( 51) = ( 0.0326087 0.5000000 0.0000000), wk = 0.0028329 k( 52) = ( 0.0434783 0.5000000 0.0000000), wk = 0.0028329 k( 53) = ( 0.0543478 0.5000000 0.0000000), wk = 0.0028329 k( 54) = ( 0.0652174 0.5000000 0.0000000), wk = 0.0028329 k( 55) = ( 0.0760870 0.5000000 0.0000000), wk = 0.0028329 k( 56) = ( 0.0869565 0.5000000 0.0000000), wk = 0.0028329 k( 57) = ( 0.0978261 0.5000000 0.0000000), wk = 0.0028329 k( 58) = ( 0.1086957 0.5000000 0.0000000), wk = 0.0028329 k( 59) = ( 0.1195652 0.5000000 0.0000000), wk = 0.0028329 k( 60) = ( 0.1304348 0.5000000 0.0000000), wk = 0.0028329 k( 61) = ( 0.1413043 0.5000000 0.0000000), wk = 0.0028329 k( 62) = ( 0.1521739 0.5000000 0.0000000), wk = 0.0028329 k( 63) = ( 0.1630435 0.5000000 0.0000000), wk = 0.0028329 k( 64) = ( 0.1739130 0.5000000 0.0000000), wk = 0.0028329 k( 65) = ( 0.1847826 0.5000000 0.0000000), wk = 0.0028329 k( 66) = ( 0.1956522 0.5000000 0.0000000), wk = 0.0028329 k( 67) = ( 0.2065217 0.5000000 0.0000000), wk = 0.0028329 k( 68) = ( 0.2173913 0.5000000 0.0000000), wk = 0.0028329 k( 69) = ( 0.2282609 0.5000000 0.0000000), wk = 0.0028329 k( 70) = ( 0.2391304 0.5000000 0.0000000), wk = 0.0028329 k( 71) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0028329 k( 72) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0028329 k( 73) = ( 0.2717391 0.5000000 0.0000000), wk = 0.0028329 k( 74) = ( 0.2826087 0.5000000 -0.0000000), wk = 0.0028329 k( 75) = ( 0.2934783 0.5000000 0.0000000), wk = 0.0028329 k( 76) = ( 0.3043478 0.5000000 0.0000000), wk = 0.0028329 k( 77) = ( 0.3152174 0.5000000 -0.0000000), wk = 0.0028329 k( 78) = ( 0.3260870 0.5000000 0.0000000), wk = 0.0028329 k( 79) = ( 0.3369565 0.5000000 0.0000000), wk = 0.0028329 k( 80) = ( 0.3478261 0.5000000 0.0000000), wk = 0.0028329 k( 81) = ( 0.3586956 0.5000000 0.0000000), wk = 0.0028329 k( 82) = ( 0.3695652 0.5000000 0.0000000), wk = 0.0028329 k( 83) = ( 0.3804348 0.5000000 0.0000000), wk = 0.0028329 k( 84) = ( 0.3913044 0.5000000 0.0000000), wk = 0.0028329 k( 85) = ( 0.4021739 0.5000000 0.0000000), wk = 0.0028329 k( 86) = ( 0.4130435 0.5000000 0.0000000), wk = 0.0028329 k( 87) = ( 0.4239130 0.5000000 0.0000000), wk = 0.0028329 k( 88) = ( 0.4347826 0.5000000 0.0000000), wk = 0.0028329 k( 89) = ( 0.4456522 0.5000000 0.0000000), wk = 0.0028329 k( 90) = ( 0.4565217 0.5000000 0.0000000), wk = 0.0028329 k( 91) = ( 0.4673913 0.5000000 0.0000000), wk = 0.0028329 k( 92) = ( 0.4782609 0.5000000 0.0000000), wk = 0.0028329 k( 93) = ( 0.4891304 0.5000000 0.0000000), wk = 0.0028329 k( 94) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028329 k( 95) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028329 k( 96) = ( 0.4923077 0.4923077 0.0000000), wk = 0.0028329 k( 97) = ( 0.4846154 0.4846154 0.0000000), wk = 0.0028329 k( 98) = ( 0.4769231 0.4769231 0.0000000), wk = 0.0028329 k( 99) = ( 0.4692308 0.4692308 0.0000000), wk = 0.0028329 k( 100) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0028329 k( 101) = ( 0.4538462 0.4538462 0.0000000), wk = 0.0028329 k( 102) = ( 0.4461539 0.4461539 0.0000000), wk = 0.0028329 k( 103) = ( 0.4384615 0.4384615 0.0000000), wk = 0.0028329 k( 104) = ( 0.4307692 0.4307692 0.0000000), wk = 0.0028329 k( 105) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0028329 k( 106) = ( 0.4153846 0.4153846 0.0000000), wk = 0.0028329 k( 107) = ( 0.4076923 0.4076923 0.0000000), wk = 0.0028329 k( 108) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0028329 k( 109) = ( 0.3923077 0.3923077 0.0000000), wk = 0.0028329 k( 110) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0028329 k( 111) = ( 0.3769231 0.3769231 0.0000000), wk = 0.0028329 k( 112) = ( 0.3692308 0.3692308 0.0000000), wk = 0.0028329 k( 113) = ( 0.3615385 0.3615385 0.0000000), wk = 0.0028329 k( 114) = ( 0.3538462 0.3538462 0.0000000), wk = 0.0028329 k( 115) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0028329 k( 116) = ( 0.3384615 0.3384615 0.0000000), wk = 0.0028329 k( 117) = ( 0.3307692 0.3307692 0.0000000), wk = 0.0028329 k( 118) = ( 0.3230769 0.3230769 0.0000000), wk = 0.0028329 k( 119) = ( 0.3153846 0.3153846 0.0000000), wk = 0.0028329 k( 120) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0028329 k( 121) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0028329 k( 122) = ( 0.2923077 0.2923077 0.0000000), wk = 0.0028329 k( 123) = ( 0.2846154 0.2846154 0.0000000), wk = 0.0028329 k( 124) = ( 0.2769231 0.2769231 0.0000000), wk = 0.0028329 k( 125) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0028329 k( 126) = ( 0.2615385 0.2615385 0.0000000), wk = 0.0028329 k( 127) = ( 0.2538461 0.2538461 0.0000000), wk = 0.0028329 k( 128) = ( 0.2461539 0.2461539 0.0000000), wk = 0.0028329 k( 129) = ( 0.2384615 0.2384615 0.0000000), wk = 0.0028329 k( 130) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0028329 k( 131) = ( 0.2230769 0.2230769 0.0000000), wk = 0.0028329 k( 132) = ( 0.2153846 0.2153846 0.0000000), wk = 0.0028329 k( 133) = ( 0.2076923 0.2076923 0.0000000), wk = 0.0028329 k( 134) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028329 k( 135) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0028329 k( 136) = ( 0.1846154 0.1846154 0.0000000), wk = 0.0028329 k( 137) = ( 0.1769231 0.1769231 0.0000000), wk = 0.0028329 k( 138) = ( 0.1692308 0.1692308 0.0000000), wk = 0.0028329 k( 139) = ( 0.1615385 0.1615385 0.0000000), wk = 0.0028329 k( 140) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0028329 k( 141) = ( 0.1461539 0.1461539 0.0000000), wk = 0.0028329 k( 142) = ( 0.1384615 0.1384615 0.0000000), wk = 0.0028329 k( 143) = ( 0.1307692 0.1307692 0.0000000), wk = 0.0028329 k( 144) = ( 0.1230769 0.1230769 0.0000000), wk = 0.0028329 k( 145) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0028329 k( 146) = ( 0.1076923 0.1076923 0.0000000), wk = 0.0028329 k( 147) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0028329 k( 148) = ( 0.0923077 0.0923077 0.0000000), wk = 0.0028329 k( 149) = ( 0.0846154 0.0846154 0.0000000), wk = 0.0028329 k( 150) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0028329 k( 151) = ( 0.0692308 0.0692308 0.0000000), wk = 0.0028329 k( 152) = ( 0.0615385 0.0615385 0.0000000), wk = 0.0028329 k( 153) = ( 0.0538462 0.0538462 0.0000000), wk = 0.0028329 k( 154) = ( 0.0461539 0.0461539 0.0000000), wk = 0.0028329 k( 155) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0028329 k( 156) = ( 0.0307692 0.0307692 0.0000000), wk = 0.0028329 k( 157) = ( 0.0230769 0.0230769 0.0000000), wk = 0.0028329 k( 158) = ( 0.0153846 0.0153846 0.0000000), wk = 0.0028329 k( 159) = ( 0.0076923 0.0076923 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 162) = ( 0.0063291 0.0063291 0.0063291), wk = 0.0028329 k( 163) = ( 0.0126582 0.0126582 0.0126582), wk = 0.0028329 k( 164) = ( 0.0189873 0.0189873 0.0189873), wk = 0.0028329 k( 165) = ( 0.0253165 0.0253165 0.0253165), wk = 0.0028329 k( 166) = ( 0.0316456 0.0316456 0.0316456), wk = 0.0028329 k( 167) = ( 0.0379747 0.0379747 0.0379747), wk = 0.0028329 k( 168) = ( 0.0443038 0.0443038 0.0443038), wk = 0.0028329 k( 169) = ( 0.0506329 0.0506329 0.0506329), wk = 0.0028329 k( 170) = ( 0.0569620 0.0569620 0.0569620), wk = 0.0028329 k( 171) = ( 0.0632911 0.0632911 0.0632911), wk = 0.0028329 k( 172) = ( 0.0696202 0.0696202 0.0696202), wk = 0.0028329 k( 173) = ( 0.0759494 0.0759494 0.0759494), wk = 0.0028329 k( 174) = ( 0.0822785 0.0822785 0.0822785), wk = 0.0028329 k( 175) = ( 0.0886076 0.0886076 0.0886076), wk = 0.0028329 k( 176) = ( 0.0949367 0.0949367 0.0949367), wk = 0.0028329 k( 177) = ( 0.1012658 0.1012658 0.1012658), wk = 0.0028329 k( 178) = ( 0.1075949 0.1075949 0.1075949), wk = 0.0028329 k( 179) = ( 0.1139240 0.1139240 0.1139240), wk = 0.0028329 k( 180) = ( 0.1202532 0.1202532 0.1202532), wk = 0.0028329 k( 181) = ( 0.1265823 0.1265823 0.1265823), wk = 0.0028329 k( 182) = ( 0.1329114 0.1329114 0.1329114), wk = 0.0028329 k( 183) = ( 0.1392405 0.1392405 0.1392405), wk = 0.0028329 k( 184) = ( 0.1455696 0.1455696 0.1455696), wk = 0.0028329 k( 185) = ( 0.1518987 0.1518987 0.1518987), wk = 0.0028329 k( 186) = ( 0.1582279 0.1582279 0.1582279), wk = 0.0028329 k( 187) = ( 0.1645570 0.1645570 0.1645570), wk = 0.0028329 k( 188) = ( 0.1708861 0.1708861 0.1708861), wk = 0.0028329 k( 189) = ( 0.1772152 0.1772152 0.1772152), wk = 0.0028329 k( 190) = ( 0.1835443 0.1835443 0.1835443), wk = 0.0028329 k( 191) = ( 0.1898734 0.1898734 0.1898734), wk = 0.0028329 k( 192) = ( 0.1962025 0.1962025 0.1962025), wk = 0.0028329 k( 193) = ( 0.2025317 0.2025317 0.2025317), wk = 0.0028329 k( 194) = ( 0.2088608 0.2088608 0.2088608), wk = 0.0028329 k( 195) = ( 0.2151899 0.2151899 0.2151899), wk = 0.0028329 k( 196) = ( 0.2215190 0.2215190 0.2215190), wk = 0.0028329 k( 197) = ( 0.2278481 0.2278481 0.2278481), wk = 0.0028329 k( 198) = ( 0.2341772 0.2341772 0.2341772), wk = 0.0028329 k( 199) = ( 0.2405063 0.2405063 0.2405063), wk = 0.0028329 k( 200) = ( 0.2468354 0.2468354 0.2468354), wk = 0.0028329 k( 201) = ( 0.2531646 0.2531646 0.2531646), wk = 0.0028329 k( 202) = ( 0.2594937 0.2594937 0.2594937), wk = 0.0028329 k( 203) = ( 0.2658228 0.2658228 0.2658228), wk = 0.0028329 k( 204) = ( 0.2721519 0.2721519 0.2721519), wk = 0.0028329 k( 205) = ( 0.2784810 0.2784810 0.2784810), wk = 0.0028329 k( 206) = ( 0.2848101 0.2848101 0.2848101), wk = 0.0028329 k( 207) = ( 0.2911392 0.2911392 0.2911392), wk = 0.0028329 k( 208) = ( 0.2974683 0.2974683 0.2974683), wk = 0.0028329 k( 209) = ( 0.3037975 0.3037975 0.3037975), wk = 0.0028329 k( 210) = ( 0.3101266 0.3101266 0.3101266), wk = 0.0028329 k( 211) = ( 0.3164557 0.3164557 0.3164557), wk = 0.0028329 k( 212) = ( 0.3227848 0.3227848 0.3227848), wk = 0.0028329 k( 213) = ( 0.3291139 0.3291139 0.3291139), wk = 0.0028329 k( 214) = ( 0.3354430 0.3354430 0.3354430), wk = 0.0028329 k( 215) = ( 0.3417721 0.3417721 0.3417721), wk = 0.0028329 k( 216) = ( 0.3481013 0.3481013 0.3481013), wk = 0.0028329 k( 217) = ( 0.3544304 0.3544304 0.3544304), wk = 0.0028329 k( 218) = ( 0.3607595 0.3607595 0.3607595), wk = 0.0028329 k( 219) = ( 0.3670886 0.3670886 0.3670886), wk = 0.0028329 k( 220) = ( 0.3734177 0.3734177 0.3734177), wk = 0.0028329 k( 221) = ( 0.3797468 0.3797468 0.3797468), wk = 0.0028329 k( 222) = ( 0.3860760 0.3860760 0.3860760), wk = 0.0028329 k( 223) = ( 0.3924051 0.3924051 0.3924051), wk = 0.0028329 k( 224) = ( 0.3987342 0.3987342 0.3987342), wk = 0.0028329 k( 225) = ( 0.4050633 0.4050633 0.4050633), wk = 0.0028329 k( 226) = ( 0.4113924 0.4113924 0.4113924), wk = 0.0028329 k( 227) = ( 0.4177215 0.4177215 0.4177215), wk = 0.0028329 k( 228) = ( 0.4240506 0.4240506 0.4240506), wk = 0.0028329 k( 229) = ( 0.4303798 0.4303798 0.4303798), wk = 0.0028329 k( 230) = ( 0.4367089 0.4367089 0.4367089), wk = 0.0028329 k( 231) = ( 0.4430380 0.4430380 0.4430380), wk = 0.0028329 k( 232) = ( 0.4493671 0.4493671 0.4493671), wk = 0.0028329 k( 233) = ( 0.4556962 0.4556962 0.4556962), wk = 0.0028329 k( 234) = ( 0.4620253 0.4620253 0.4620253), wk = 0.0028329 k( 235) = ( 0.4683544 0.4683544 0.4683544), wk = 0.0028329 k( 236) = ( 0.4746835 0.4746835 0.4746835), wk = 0.0028329 k( 237) = ( 0.4810127 0.4810127 0.4810127), wk = 0.0028329 k( 238) = ( 0.4873418 0.4873418 0.4873418), wk = 0.0028329 k( 239) = ( 0.4936709 0.4936709 0.4936709), wk = 0.0028329 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 242) = ( 0.4923077 0.5000000 0.4923077), wk = 0.0028329 k( 243) = ( 0.4846154 0.5000000 0.4846154), wk = 0.0028329 k( 244) = ( 0.4769231 0.5000000 0.4769231), wk = 0.0028329 k( 245) = ( 0.4692308 0.5000000 0.4692308), wk = 0.0028329 k( 246) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0028329 k( 247) = ( 0.4538462 0.5000000 0.4538462), wk = 0.0028329 k( 248) = ( 0.4461539 0.5000000 0.4461539), wk = 0.0028329 k( 249) = ( 0.4384615 0.5000000 0.4384615), wk = 0.0028329 k( 250) = ( 0.4307692 0.5000000 0.4307692), wk = 0.0028329 k( 251) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0028329 k( 252) = ( 0.4153846 0.5000000 0.4153846), wk = 0.0028329 k( 253) = ( 0.4076923 0.5000000 0.4076923), wk = 0.0028329 k( 254) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0028329 k( 255) = ( 0.3923077 0.5000000 0.3923077), wk = 0.0028329 k( 256) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0028329 k( 257) = ( 0.3769231 0.5000000 0.3769231), wk = 0.0028329 k( 258) = ( 0.3692308 0.5000000 0.3692308), wk = 0.0028329 k( 259) = ( 0.3615385 0.5000000 0.3615385), wk = 0.0028329 k( 260) = ( 0.3538462 0.5000000 0.3538462), wk = 0.0028329 k( 261) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0028329 k( 262) = ( 0.3384615 0.5000000 0.3384615), wk = 0.0028329 k( 263) = ( 0.3307692 0.5000000 0.3307692), wk = 0.0028329 k( 264) = ( 0.3230769 0.5000000 0.3230769), wk = 0.0028329 k( 265) = ( 0.3153846 0.5000000 0.3153846), wk = 0.0028329 k( 266) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0028329 k( 267) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0028329 k( 268) = ( 0.2923077 0.5000000 0.2923077), wk = 0.0028329 k( 269) = ( 0.2846154 0.5000000 0.2846154), wk = 0.0028329 k( 270) = ( 0.2769231 0.5000000 0.2769231), wk = 0.0028329 k( 271) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0028329 k( 272) = ( 0.2615385 0.5000000 0.2615385), wk = 0.0028329 k( 273) = ( 0.2538461 0.5000000 0.2538461), wk = 0.0028329 k( 274) = ( 0.2461539 0.5000000 0.2461539), wk = 0.0028329 k( 275) = ( 0.2384615 0.5000000 0.2384615), wk = 0.0028329 k( 276) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0028329 k( 277) = ( 0.2230769 0.5000000 0.2230769), wk = 0.0028329 k( 278) = ( 0.2153846 0.5000000 0.2153846), wk = 0.0028329 k( 279) = ( 0.2076923 0.5000000 0.2076923), wk = 0.0028329 k( 280) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0028329 k( 281) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0028329 k( 282) = ( 0.1846154 0.5000000 0.1846154), wk = 0.0028329 k( 283) = ( 0.1769231 0.5000000 0.1769231), wk = 0.0028329 k( 284) = ( 0.1692308 0.5000000 0.1692308), wk = 0.0028329 k( 285) = ( 0.1615385 0.5000000 0.1615385), wk = 0.0028329 k( 286) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0028329 k( 287) = ( 0.1461539 0.5000000 0.1461539), wk = 0.0028329 k( 288) = ( 0.1384615 0.5000000 0.1384615), wk = 0.0028329 k( 289) = ( 0.1307692 0.5000000 0.1307692), wk = 0.0028329 k( 290) = ( 0.1230769 0.5000000 0.1230769), wk = 0.0028329 k( 291) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0028329 k( 292) = ( 0.1076923 0.5000000 0.1076923), wk = 0.0028329 k( 293) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0028329 k( 294) = ( 0.0923077 0.5000000 0.0923077), wk = 0.0028329 k( 295) = ( 0.0846154 0.5000000 0.0846154), wk = 0.0028329 k( 296) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0028329 k( 297) = ( 0.0692308 0.5000000 0.0692308), wk = 0.0028329 k( 298) = ( 0.0615385 0.5000000 0.0615385), wk = 0.0028329 k( 299) = ( 0.0538462 0.5000000 0.0538462), wk = 0.0028329 k( 300) = ( 0.0461539 0.5000000 0.0461539), wk = 0.0028329 k( 301) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0028329 k( 302) = ( 0.0307692 0.5000000 0.0307692), wk = 0.0028329 k( 303) = ( 0.0230769 0.5000000 0.0230769), wk = 0.0028329 k( 304) = ( 0.0153846 0.5000000 0.0153846), wk = 0.0028329 k( 305) = ( 0.0076923 0.5000000 0.0076923), wk = 0.0028329 k( 306) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028329 k( 307) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028329 k( 308) = ( 0.5000000 0.5000000 0.0108696), wk = 0.0028329 k( 309) = ( 0.5000000 0.5000000 0.0217391), wk = 0.0028329 k( 310) = ( 0.5000000 0.5000000 0.0326087), wk = 0.0028329 k( 311) = ( 0.5000000 0.5000000 0.0434783), wk = 0.0028329 k( 312) = ( 0.5000000 0.5000000 0.0543478), wk = 0.0028329 k( 313) = ( 0.5000000 0.5000000 0.0652174), wk = 0.0028329 k( 314) = ( 0.5000000 0.5000000 0.0760870), wk = 0.0028329 k( 315) = ( 0.5000000 0.5000000 0.0869565), wk = 0.0028329 k( 316) = ( 0.5000000 0.5000000 0.0978261), wk = 0.0028329 k( 317) = ( 0.5000000 0.5000000 0.1086957), wk = 0.0028329 k( 318) = ( 0.5000000 0.5000000 0.1195652), wk = 0.0028329 k( 319) = ( 0.5000000 0.5000000 0.1304348), wk = 0.0028329 k( 320) = ( 0.5000000 0.5000000 0.1413043), wk = 0.0028329 k( 321) = ( 0.5000000 0.5000000 0.1521739), wk = 0.0028329 k( 322) = ( 0.5000000 0.5000000 0.1630435), wk = 0.0028329 k( 323) = ( 0.5000000 0.5000000 0.1739130), wk = 0.0028329 k( 324) = ( 0.5000000 0.5000000 0.1847826), wk = 0.0028329 k( 325) = ( 0.5000000 0.5000000 0.1956522), wk = 0.0028329 k( 326) = ( 0.5000000 0.5000000 0.2065217), wk = 0.0028329 k( 327) = ( 0.5000000 0.5000000 0.2173913), wk = 0.0028329 k( 328) = ( 0.5000000 0.5000000 0.2282609), wk = 0.0028329 k( 329) = ( 0.5000000 0.5000000 0.2391304), wk = 0.0028329 k( 330) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0028329 k( 331) = ( 0.5000000 0.5000000 0.2608696), wk = 0.0028329 k( 332) = ( 0.5000000 0.5000000 0.2717391), wk = 0.0028329 k( 333) = ( 0.5000000 0.5000000 0.2826087), wk = 0.0028329 k( 334) = ( 0.5000000 0.5000000 0.2934783), wk = 0.0028329 k( 335) = ( 0.5000000 0.5000000 0.3043478), wk = 0.0028329 k( 336) = ( 0.5000000 0.5000000 0.3152174), wk = 0.0028329 k( 337) = ( 0.5000000 0.5000000 0.3260870), wk = 0.0028329 k( 338) = ( 0.5000000 0.5000000 0.3369565), wk = 0.0028329 k( 339) = ( 0.5000000 0.5000000 0.3478261), wk = 0.0028329 k( 340) = ( 0.5000000 0.5000000 0.3586956), wk = 0.0028329 k( 341) = ( 0.5000000 0.5000000 0.3695652), wk = 0.0028329 k( 342) = ( 0.5000000 0.5000000 0.3804348), wk = 0.0028329 k( 343) = ( 0.5000000 0.5000000 0.3913044), wk = 0.0028329 k( 344) = ( 0.5000000 0.5000000 0.4021739), wk = 0.0028329 k( 345) = ( 0.5000000 0.5000000 0.4130435), wk = 0.0028329 k( 346) = ( 0.5000000 0.5000000 0.4239130), wk = 0.0028329 k( 347) = ( 0.5000000 0.5000000 0.4347826), wk = 0.0028329 k( 348) = ( 0.5000000 0.5000000 0.4456522), wk = 0.0028329 k( 349) = ( 0.5000000 0.5000000 0.4565217), wk = 0.0028329 k( 350) = ( 0.5000000 0.5000000 0.4673913), wk = 0.0028329 k( 351) = ( 0.5000000 0.5000000 0.4782609), wk = 0.0028329 k( 352) = ( 0.5000000 0.5000000 0.4891304), wk = 0.0028329 k( 353) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 Dense grid: 18805 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12557 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 100, 28) NL pseudopotentials 0.05 Mb ( 50, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 521) G-vector shells 0.00 Mb ( 159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 100, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./SnTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.8 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.4 secs Computing kpt #: 17 total cpu time spent up to now is 4.5 secs Computing kpt #: 18 total cpu time spent up to now is 4.7 secs Computing kpt #: 19 total cpu time spent up to now is 4.8 secs Computing kpt #: 20 total cpu time spent up to now is 4.9 secs Computing kpt #: 21 total cpu time spent up to now is 5.0 secs Computing kpt #: 22 total cpu time spent up to now is 5.1 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.4 secs Computing kpt #: 27 total cpu time spent up to now is 5.5 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.7 secs Computing kpt #: 30 total cpu time spent up to now is 5.8 secs Computing kpt #: 31 total cpu time spent up to now is 5.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.0 secs Computing kpt #: 34 total cpu time spent up to now is 6.1 secs Computing kpt #: 35 total cpu time spent up to now is 6.2 secs Computing kpt #: 36 total cpu time spent up to now is 6.3 secs Computing kpt #: 37 total cpu time spent up to now is 6.4 secs Computing kpt #: 38 total cpu time spent up to now is 6.5 secs Computing kpt #: 39 total cpu time spent up to now is 6.6 secs Computing kpt #: 40 total cpu time spent up to now is 6.7 secs Computing kpt #: 41 total cpu time spent up to now is 6.8 secs Computing kpt #: 42 total cpu time spent up to now is 6.9 secs Computing kpt #: 43 total cpu time spent up to now is 7.0 secs Computing kpt #: 44 total cpu time spent up to now is 7.1 secs Computing kpt #: 45 total cpu time spent up to now is 7.2 secs Computing kpt #: 46 total cpu time spent up to now is 7.3 secs Computing kpt #: 47 total cpu time spent up to now is 7.4 secs Computing kpt #: 48 total cpu time spent up to now is 7.5 secs Computing kpt #: 49 total cpu time spent up to now is 7.6 secs Computing kpt #: 50 total cpu time spent up to now is 7.7 secs Computing kpt #: 51 total cpu time spent up to now is 7.8 secs Computing kpt #: 52 total cpu time spent up to now is 7.9 secs Computing kpt #: 53 total cpu time spent up to now is 8.0 secs Computing kpt #: 54 total cpu time spent up to now is 8.1 secs Computing kpt #: 55 total cpu time spent up to now is 8.2 secs Computing kpt #: 56 total cpu time spent up to now is 8.3 secs Computing kpt #: 57 total cpu time spent up to now is 8.4 secs Computing kpt #: 58 total cpu time spent up to now is 8.6 secs Computing kpt #: 59 total cpu time spent up to now is 8.7 secs Computing kpt #: 60 total cpu time spent up to now is 8.8 secs Computing kpt #: 61 total cpu time spent up to now is 8.9 secs Computing kpt #: 62 total cpu time spent up to now is 9.0 secs Computing kpt #: 63 total cpu time spent up to now is 9.3 secs Computing kpt #: 64 total cpu time spent up to now is 9.4 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.7 secs Computing kpt #: 68 total cpu time spent up to now is 9.8 secs Computing kpt #: 69 total cpu time spent up to now is 9.9 secs Computing kpt #: 70 total cpu time spent up to now is 10.0 secs Computing kpt #: 71 total cpu time spent up to now is 10.1 secs Computing kpt #: 72 total cpu time spent up to now is 10.2 secs Computing kpt #: 73 total cpu time spent up to now is 10.3 secs Computing kpt #: 74 total cpu time spent up to now is 10.4 secs Computing kpt #: 75 total cpu time spent up to now is 10.6 secs Computing kpt #: 76 total cpu time spent up to now is 10.7 secs Computing kpt #: 77 total cpu time spent up to now is 10.8 secs Computing kpt #: 78 total cpu time spent up to now is 10.9 secs Computing kpt #: 79 total cpu time spent up to now is 11.0 secs Computing kpt #: 80 total cpu time spent up to now is 11.1 secs Computing kpt #: 81 total cpu time spent up to now is 11.2 secs Computing kpt #: 82 total cpu time spent up to now is 11.4 secs Computing kpt #: 83 total cpu time spent up to now is 11.5 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.8 secs Computing kpt #: 86 total cpu time spent up to now is 11.9 secs Computing kpt #: 87 total cpu time spent up to now is 12.0 secs Computing kpt #: 88 total cpu time spent up to now is 12.2 secs Computing kpt #: 89 total cpu time spent up to now is 12.3 secs Computing kpt #: 90 total cpu time spent up to now is 12.4 secs Computing kpt #: 91 total cpu time spent up to now is 12.5 secs Computing kpt #: 92 total cpu time spent up to now is 12.6 secs Computing kpt #: 93 total cpu time spent up to now is 12.7 secs Computing kpt #: 94 total cpu time spent up to now is 12.8 secs Computing kpt #: 95 total cpu time spent up to now is 13.0 secs Computing kpt #: 96 total cpu time spent up to now is 13.1 secs Computing kpt #: 97 total cpu time spent up to now is 13.2 secs Computing kpt #: 98 total cpu time spent up to now is 13.3 secs Computing kpt #: 99 total cpu time spent up to now is 13.4 secs Computing kpt #: 100 total cpu time spent up to now is 13.5 secs Computing kpt #: 101 total cpu time spent up to now is 13.7 secs Computing kpt #: 102 total cpu time spent up to now is 13.8 secs Computing kpt #: 103 total cpu time spent up to now is 13.9 secs Computing kpt #: 104 total cpu time spent up to now is 14.1 secs Computing kpt #: 105 total cpu time spent up to now is 14.2 secs Computing kpt #: 106 total cpu time spent up to now is 14.3 secs Computing kpt #: 107 total cpu time spent up to now is 14.5 secs Computing kpt #: 108 total cpu time spent up to now is 14.6 secs Computing kpt #: 109 total cpu time spent up to now is 14.7 secs Computing kpt #: 110 total cpu time spent up to now is 14.9 secs Computing kpt #: 111 total cpu time spent up to now is 15.0 secs Computing kpt #: 112 total cpu time spent up to now is 15.2 secs Computing kpt #: 113 total cpu time spent up to now is 15.4 secs Computing kpt #: 114 total cpu time spent up to now is 15.5 secs Computing kpt #: 115 total cpu time spent up to now is 15.6 secs Computing kpt #: 116 total cpu time spent up to now is 15.8 secs Computing kpt #: 117 total cpu time spent up to now is 15.9 secs Computing kpt #: 118 total cpu time spent up to now is 16.0 secs Computing kpt #: 119 total cpu time spent up to now is 16.1 secs Computing kpt #: 120 total cpu time spent up to now is 16.2 secs Computing kpt #: 121 total cpu time spent up to now is 16.3 secs Computing kpt #: 122 total cpu time spent up to now is 16.4 secs Computing kpt #: 123 total cpu time spent up to now is 16.5 secs Computing kpt #: 124 total cpu time spent up to now is 16.6 secs Computing kpt #: 125 total cpu time spent up to now is 16.7 secs Computing kpt #: 126 total cpu time spent up to now is 16.8 secs Computing kpt #: 127 total cpu time spent up to now is 16.9 secs Computing kpt #: 128 total cpu time spent up to now is 17.0 secs Computing kpt #: 129 total cpu time spent up to now is 17.1 secs Computing kpt #: 130 total cpu time spent up to now is 17.2 secs Computing kpt #: 131 total cpu time spent up to now is 17.3 secs Computing kpt #: 132 total cpu time spent up to now is 17.4 secs Computing kpt #: 133 total cpu time spent up to now is 17.5 secs Computing kpt #: 134 total cpu time spent up to now is 17.6 secs Computing kpt #: 135 total cpu time spent up to now is 17.7 secs Computing kpt #: 136 total cpu time spent up to now is 17.8 secs Computing kpt #: 137 total cpu time spent up to now is 17.9 secs Computing kpt #: 138 total cpu time spent up to now is 18.0 secs Computing kpt #: 139 total cpu time spent up to now is 18.1 secs Computing kpt #: 140 total cpu time spent up to now is 18.2 secs Computing kpt #: 141 total cpu time spent up to now is 18.3 secs Computing kpt #: 142 total cpu time spent up to now is 18.4 secs Computing kpt #: 143 total cpu time spent up to now is 18.5 secs Computing kpt #: 144 total cpu time spent up to now is 18.6 secs Computing kpt #: 145 total cpu time spent up to now is 18.7 secs Computing kpt #: 146 total cpu time spent up to now is 18.8 secs Computing kpt #: 147 total cpu time spent up to now is 18.9 secs Computing kpt #: 148 total cpu time spent up to now is 19.0 secs Computing kpt #: 149 total cpu time spent up to now is 19.1 secs Computing kpt #: 150 total cpu time spent up to now is 19.2 secs Computing kpt #: 151 total cpu time spent up to now is 19.3 secs Computing kpt #: 152 total cpu time spent up to now is 19.4 secs Computing kpt #: 153 total cpu time spent up to now is 19.5 secs Computing kpt #: 154 total cpu time spent up to now is 19.6 secs Computing kpt #: 155 total cpu time spent up to now is 19.6 secs Computing kpt #: 156 total cpu time spent up to now is 19.7 secs Computing kpt #: 157 total cpu time spent up to now is 19.8 secs Computing kpt #: 158 total cpu time spent up to now is 19.9 secs Computing kpt #: 159 total cpu time spent up to now is 20.0 secs Computing kpt #: 160 total cpu time spent up to now is 20.0 secs Computing kpt #: 161 total cpu time spent up to now is 20.1 secs Computing kpt #: 162 total cpu time spent up to now is 20.2 secs Computing kpt #: 163 total cpu time spent up to now is 20.3 secs Computing kpt #: 164 total cpu time spent up to now is 20.4 secs Computing kpt #: 165 total cpu time spent up to now is 20.4 secs Computing kpt #: 166 total cpu time spent up to now is 20.5 secs Computing kpt #: 167 total cpu time spent up to now is 20.6 secs Computing kpt #: 168 total cpu time spent up to now is 20.7 secs Computing kpt #: 169 total cpu time spent up to now is 20.8 secs Computing kpt #: 170 total cpu time spent up to now is 20.9 secs Computing kpt #: 171 total cpu time spent up to now is 21.0 secs Computing kpt #: 172 total cpu time spent up to now is 21.1 secs Computing kpt #: 173 total cpu time spent up to now is 21.1 secs Computing kpt #: 174 total cpu time spent up to now is 21.2 secs Computing kpt #: 175 total cpu time spent up to now is 21.3 secs Computing kpt #: 176 total cpu time spent up to now is 21.4 secs Computing kpt #: 177 total cpu time spent up to now is 21.6 secs Computing kpt #: 178 total cpu time spent up to now is 21.7 secs Computing kpt #: 179 total cpu time spent up to now is 21.8 secs Computing kpt #: 180 total cpu time spent up to now is 21.9 secs Computing kpt #: 181 total cpu time spent up to now is 22.0 secs Computing kpt #: 182 total cpu time spent up to now is 22.1 secs Computing kpt #: 183 total cpu time spent up to now is 22.2 secs Computing kpt #: 184 total cpu time spent up to now is 22.3 secs Computing kpt #: 185 total cpu time spent up to now is 22.5 secs Computing kpt #: 186 total cpu time spent up to now is 22.6 secs Computing kpt #: 187 total cpu time spent up to now is 22.7 secs Computing kpt #: 188 total cpu time spent up to now is 22.8 secs Computing kpt #: 189 total cpu time spent up to now is 22.9 secs Computing kpt #: 190 total cpu time spent up to now is 23.0 secs Computing kpt #: 191 total cpu time spent up to now is 23.1 secs Computing kpt #: 192 total cpu time spent up to now is 23.3 secs Computing kpt #: 193 total cpu time spent up to now is 23.4 secs Computing kpt #: 194 total cpu time spent up to now is 23.5 secs Computing kpt #: 195 total cpu time spent up to now is 23.6 secs Computing kpt #: 196 total cpu time spent up to now is 23.7 secs Computing kpt #: 197 total cpu time spent up to now is 23.8 secs Computing kpt #: 198 total cpu time spent up to now is 24.0 secs Computing kpt #: 199 total cpu time spent up to now is 24.1 secs Computing kpt #: 200 total cpu time spent up to now is 24.3 secs Computing kpt #: 201 total cpu time spent up to now is 24.4 secs Computing kpt #: 202 total cpu time spent up to now is 24.5 secs Computing kpt #: 203 total cpu time spent up to now is 24.7 secs Computing kpt #: 204 total cpu time spent up to now is 24.8 secs Computing kpt #: 205 total cpu time spent up to now is 24.9 secs Computing kpt #: 206 total cpu time spent up to now is 25.0 secs Computing kpt #: 207 total cpu time spent up to now is 25.1 secs Computing kpt #: 208 total cpu time spent up to now is 25.2 secs Computing kpt #: 209 total cpu time spent up to now is 25.4 secs Computing kpt #: 210 total cpu time spent up to now is 25.5 secs Computing kpt #: 211 total cpu time spent up to now is 25.6 secs Computing kpt #: 212 total cpu time spent up to now is 25.7 secs Computing kpt #: 213 total cpu time spent up to now is 25.8 secs Computing kpt #: 214 total cpu time spent up to now is 25.9 secs Computing kpt #: 215 total cpu time spent up to now is 26.0 secs Computing kpt #: 216 total cpu time spent up to now is 26.1 secs Computing kpt #: 217 total cpu time spent up to now is 26.3 secs Computing kpt #: 218 total cpu time spent up to now is 26.4 secs Computing kpt #: 219 total cpu time spent up to now is 26.5 secs Computing kpt #: 220 total cpu time spent up to now is 26.6 secs Computing kpt #: 221 total cpu time spent up to now is 26.7 secs Computing kpt #: 222 total cpu time spent up to now is 26.9 secs Computing kpt #: 223 total cpu time spent up to now is 27.0 secs Computing kpt #: 224 total cpu time spent up to now is 27.1 secs Computing kpt #: 225 total cpu time spent up to now is 27.3 secs Computing kpt #: 226 total cpu time spent up to now is 27.4 secs Computing kpt #: 227 total cpu time spent up to now is 27.5 secs Computing kpt #: 228 total cpu time spent up to now is 27.6 secs Computing kpt #: 229 total cpu time spent up to now is 27.8 secs Computing kpt #: 230 total cpu time spent up to now is 27.9 secs Computing kpt #: 231 total cpu time spent up to now is 28.0 secs Computing kpt #: 232 total cpu time spent up to now is 28.2 secs Computing kpt #: 233 total cpu time spent up to now is 28.3 secs Computing kpt #: 234 total cpu time spent up to now is 28.4 secs Computing kpt #: 235 total cpu time spent up to now is 28.6 secs Computing kpt #: 236 total cpu time spent up to now is 28.7 secs Computing kpt #: 237 total cpu time spent up to now is 28.8 secs Computing kpt #: 238 total cpu time spent up to now is 28.9 secs Computing kpt #: 239 total cpu time spent up to now is 29.0 secs Computing kpt #: 240 total cpu time spent up to now is 29.1 secs Computing kpt #: 241 total cpu time spent up to now is 29.2 secs Computing kpt #: 242 total cpu time spent up to now is 29.4 secs Computing kpt #: 243 total cpu time spent up to now is 29.5 secs Computing kpt #: 244 total cpu time spent up to now is 29.6 secs Computing kpt #: 245 total cpu time spent up to now is 29.7 secs Computing kpt #: 246 total cpu time spent up to now is 29.9 secs Computing kpt #: 247 total cpu time spent up to now is 30.0 secs Computing kpt #: 248 total cpu time spent up to now is 30.1 secs Computing kpt #: 249 total cpu time spent up to now is 30.3 secs Computing kpt #: 250 total cpu time spent up to now is 30.5 secs Computing kpt #: 251 total cpu time spent up to now is 30.6 secs Computing kpt #: 252 total cpu time spent up to now is 30.8 secs Computing kpt #: 253 total cpu time spent up to now is 30.9 secs Computing kpt #: 254 total cpu time spent up to now is 31.1 secs Computing kpt #: 255 total cpu time spent up to now is 31.3 secs Computing kpt #: 256 total cpu time spent up to now is 31.4 secs Computing kpt #: 257 total cpu time spent up to now is 31.6 secs Computing kpt #: 258 total cpu time spent up to now is 31.7 secs Computing kpt #: 259 total cpu time spent up to now is 31.9 secs Computing kpt #: 260 total cpu time spent up to now is 32.1 secs Computing kpt #: 261 total cpu time spent up to now is 32.2 secs Computing kpt #: 262 total cpu time spent up to now is 32.3 secs Computing kpt #: 263 total cpu time spent up to now is 32.5 secs Computing kpt #: 264 total cpu time spent up to now is 32.6 secs Computing kpt #: 265 total cpu time spent up to now is 32.8 secs Computing kpt #: 266 total cpu time spent up to now is 32.9 secs Computing kpt #: 267 total cpu time spent up to now is 33.1 secs Computing kpt #: 268 total cpu time spent up to now is 33.2 secs Computing kpt #: 269 total cpu time spent up to now is 33.3 secs Computing kpt #: 270 total cpu time spent up to now is 33.4 secs Computing kpt #: 271 total cpu time spent up to now is 33.6 secs Computing kpt #: 272 total cpu time spent up to now is 33.7 secs Computing kpt #: 273 total cpu time spent up to now is 33.8 secs Computing kpt #: 274 total cpu time spent up to now is 34.0 secs Computing kpt #: 275 total cpu time spent up to now is 34.1 secs Computing kpt #: 276 total cpu time spent up to now is 34.2 secs Computing kpt #: 277 total cpu time spent up to now is 34.4 secs Computing kpt #: 278 total cpu time spent up to now is 34.5 secs Computing kpt #: 279 total cpu time spent up to now is 34.7 secs Computing kpt #: 280 total cpu time spent up to now is 34.8 secs Computing kpt #: 281 total cpu time spent up to now is 34.9 secs Computing kpt #: 282 total cpu time spent up to now is 35.0 secs Computing kpt #: 283 total cpu time spent up to now is 35.1 secs Computing kpt #: 284 total cpu time spent up to now is 35.3 secs Computing kpt #: 285 total cpu time spent up to now is 35.4 secs Computing kpt #: 286 total cpu time spent up to now is 35.5 secs Computing kpt #: 287 total cpu time spent up to now is 35.5 secs Computing kpt #: 288 total cpu time spent up to now is 35.6 secs Computing kpt #: 289 total cpu time spent up to now is 35.7 secs Computing kpt #: 290 total cpu time spent up to now is 35.8 secs Computing kpt #: 291 total cpu time spent up to now is 35.9 secs Computing kpt #: 292 total cpu time spent up to now is 36.0 secs Computing kpt #: 293 total cpu time spent up to now is 36.1 secs Computing kpt #: 294 total cpu time spent up to now is 36.2 secs Computing kpt #: 295 total cpu time spent up to now is 36.3 secs Computing kpt #: 296 total cpu time spent up to now is 36.4 secs Computing kpt #: 297 total cpu time spent up to now is 36.5 secs Computing kpt #: 298 total cpu time spent up to now is 36.6 secs Computing kpt #: 299 total cpu time spent up to now is 36.7 secs Computing kpt #: 300 total cpu time spent up to now is 36.8 secs Computing kpt #: 301 total cpu time spent up to now is 36.9 secs Computing kpt #: 302 total cpu time spent up to now is 37.0 secs Computing kpt #: 303 total cpu time spent up to now is 37.1 secs Computing kpt #: 304 total cpu time spent up to now is 37.2 secs Computing kpt #: 305 total cpu time spent up to now is 37.3 secs Computing kpt #: 306 total cpu time spent up to now is 37.4 secs Computing kpt #: 307 total cpu time spent up to now is 37.5 secs Computing kpt #: 308 total cpu time spent up to now is 37.7 secs Computing kpt #: 309 total cpu time spent up to now is 37.8 secs Computing kpt #: 310 total cpu time spent up to now is 37.9 secs Computing kpt #: 311 total cpu time spent up to now is 38.0 secs Computing kpt #: 312 total cpu time spent up to now is 38.1 secs Computing kpt #: 313 total cpu time spent up to now is 38.2 secs Computing kpt #: 314 total cpu time spent up to now is 38.3 secs Computing kpt #: 315 total cpu time spent up to now is 38.4 secs Computing kpt #: 316 total cpu time spent up to now is 38.5 secs Computing kpt #: 317 total cpu time spent up to now is 38.6 secs Computing kpt #: 318 total cpu time spent up to now is 38.7 secs Computing kpt #: 319 total cpu time spent up to now is 38.8 secs Computing kpt #: 320 total cpu time spent up to now is 38.9 secs Computing kpt #: 321 total cpu time spent up to now is 39.0 secs Computing kpt #: 322 total cpu time spent up to now is 39.1 secs Computing kpt #: 323 total cpu time spent up to now is 39.2 secs Computing kpt #: 324 total cpu time spent up to now is 39.3 secs Computing kpt #: 325 total cpu time spent up to now is 39.4 secs Computing kpt #: 326 total cpu time spent up to now is 39.5 secs Computing kpt #: 327 total cpu time spent up to now is 39.6 secs Computing kpt #: 328 total cpu time spent up to now is 39.7 secs Computing kpt #: 329 total cpu time spent up to now is 39.8 secs Computing kpt #: 330 total cpu time spent up to now is 39.9 secs Computing kpt #: 331 total cpu time spent up to now is 40.0 secs Computing kpt #: 332 total cpu time spent up to now is 40.1 secs Computing kpt #: 333 total cpu time spent up to now is 40.2 secs Computing kpt #: 334 total cpu time spent up to now is 40.4 secs Computing kpt #: 335 total cpu time spent up to now is 40.5 secs Computing kpt #: 336 total cpu time spent up to now is 40.6 secs Computing kpt #: 337 total cpu time spent up to now is 40.7 secs Computing kpt #: 338 total cpu time spent up to now is 40.8 secs Computing kpt #: 339 total cpu time spent up to now is 40.9 secs Computing kpt #: 340 total cpu time spent up to now is 41.0 secs Computing kpt #: 341 total cpu time spent up to now is 41.1 secs Computing kpt #: 342 total cpu time spent up to now is 41.2 secs Computing kpt #: 343 total cpu time spent up to now is 41.3 secs Computing kpt #: 344 total cpu time spent up to now is 41.5 secs Computing kpt #: 345 total cpu time spent up to now is 41.6 secs Computing kpt #: 346 total cpu time spent up to now is 41.7 secs Computing kpt #: 347 total cpu time spent up to now is 41.8 secs Computing kpt #: 348 total cpu time spent up to now is 42.0 secs Computing kpt #: 349 total cpu time spent up to now is 42.1 secs Computing kpt #: 350 total cpu time spent up to now is 42.2 secs Computing kpt #: 351 total cpu time spent up to now is 42.3 secs Computing kpt #: 352 total cpu time spent up to now is 42.4 secs Computing kpt #: 353 total cpu time spent up to now is 42.5 secs ethr = 5.00E-08, avg # of iterations = 16.8 total cpu time spent up to now is 42.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2452 -7.2452 -7.2452 -7.2452 -7.1703 -7.1703 -1.2412 -1.2412 10.2704 10.2704 10.8113 10.8113 11.6631 11.6631 11.6631 11.6631 16.8026 16.8026 16.8026 16.8026 21.3207 21.3207 22.7671 22.7671 k = 0.0000 0.0109-0.0000 ( 1575 PWs) bands (ev): -8.2542 -8.2542 -8.2541 -8.2541 -7.2452 -7.2452 -7.2451 -7.2451 -7.1703 -7.1703 -1.2398 -1.2398 10.2432 10.2432 10.8246 10.8246 11.6648 11.6648 11.6715 11.6715 16.8037 16.8037 16.8135 16.8135 21.3136 21.3136 22.7572 22.7580 k = 0.0000 0.0217-0.0000 ( 1571 PWs) bands (ev): -8.2542 -8.2542 -8.2540 -8.2540 -7.2452 -7.2452 -7.2450 -7.2450 -7.1704 -7.1704 -1.2355 -1.2355 10.1692 10.1692 10.8577 10.8577 11.6698 11.6698 11.6960 11.6960 16.8072 16.8072 16.8463 16.8463 21.2923 21.2923 22.7274 22.7276 k = 0.0000 0.0326-0.0000 ( 1567 PWs) bands (ev): -8.2542 -8.2542 -8.2539 -8.2539 -7.2452 -7.2452 -7.2447 -7.2447 -7.1706 -7.1706 -1.2283 -1.2283 10.0624 10.0624 10.8990 10.8990 11.6782 11.6782 11.7347 11.7347 16.8131 16.8131 16.9006 16.9006 21.2572 21.2572 22.6784 22.6785 k = 0.0000 0.0435-0.0000 ( 1567 PWs) bands (ev): -8.2542 -8.2542 -8.2537 -8.2537 -7.2452 -7.2452 -7.2444 -7.2444 -7.1709 -7.1709 -1.2182 -1.2182 9.9334 9.9334 10.9413 10.9413 11.6899 11.6899 11.7846 11.7846 16.8213 16.8213 16.9756 16.9756 21.2085 21.2085 22.6112 22.6113 k = 0.0000 0.0543-0.0000 ( 1567 PWs) bands (ev): -8.2543 -8.2543 -8.2534 -8.2534 -7.2452 -7.2452 -7.2439 -7.2439 -7.1712 -7.1712 -1.2052 -1.2052 9.7886 9.7886 10.9819 10.9819 11.7049 11.7049 11.8428 11.8428 16.8318 16.8318 17.0705 17.0705 21.1469 21.1469 22.5270 22.5270 k = 0.0000 0.0652-0.0000 ( 1571 PWs) bands (ev): -8.2543 -8.2543 -8.2531 -8.2531 -7.2453 -7.2453 -7.2434 -7.2434 -7.1716 -7.1716 -1.1894 -1.1894 9.6321 9.6321 11.0206 11.0206 11.7232 11.7232 11.9064 11.9064 16.8446 16.8446 17.1844 17.1844 21.0731 21.0731 22.4272 22.4272 k = 0.0000 0.0761-0.0000 ( 1579 PWs) bands (ev): -8.2544 -8.2544 -8.2527 -8.2527 -7.2453 -7.2453 -7.2428 -7.2428 -7.1721 -7.1721 -1.1707 -1.1707 9.4665 9.4665 11.0580 11.0580 11.7449 11.7449 11.9732 11.9732 16.8598 16.8598 17.3159 17.3159 20.9878 20.9878 22.3134 22.3134 k = 0.0000 0.0870-0.0000 ( 1575 PWs) bands (ev): -8.2544 -8.2544 -8.2523 -8.2523 -7.2454 -7.2454 -7.2421 -7.2421 -7.1727 -7.1727 -1.1492 -1.1492 9.2938 9.2938 11.0951 11.0951 11.7698 11.7698 12.0416 12.0416 16.8773 16.8773 17.4637 17.4637 20.8920 20.8920 22.1872 22.1872 k = 0.0000 0.0978-0.0000 ( 1575 PWs) bands (ev): -8.2545 -8.2545 -8.2518 -8.2518 -7.2454 -7.2454 -7.2413 -7.2413 -7.1733 -7.1733 -1.1248 -1.1248 9.1154 9.1154 11.1325 11.1325 11.7981 11.7981 12.1104 12.1104 16.8971 16.8971 17.6263 17.6263 20.7869 20.7869 22.0504 22.0504 k = 0.0000 0.1087-0.0000 ( 1583 PWs) bands (ev): -8.2546 -8.2546 -8.2513 -8.2513 -7.2455 -7.2455 -7.2404 -7.2404 -7.1739 -7.1739 -1.0976 -1.0976 8.9325 8.9325 11.1708 11.1708 11.8295 11.8295 12.1789 12.1789 16.9193 16.9193 17.8021 17.8021 20.6736 20.6736 21.9046 21.9046 k = 0.0000 0.1196-0.0000 ( 1583 PWs) bands (ev): -8.2547 -8.2547 -8.2508 -8.2508 -7.2456 -7.2456 -7.2394 -7.2394 -7.1746 -7.1746 -1.0676 -1.0676 8.7460 8.7460 11.2107 11.2107 11.8642 11.8642 12.2470 12.2470 16.9437 16.9437 17.9891 17.9891 20.5536 20.5536 21.7515 21.7515 k = 0.0000 0.1304-0.0000 ( 1583 PWs) bands (ev): -8.2548 -8.2548 -8.2502 -8.2502 -7.2457 -7.2457 -7.2383 -7.2383 -7.1754 -7.1754 -1.0347 -1.0347 8.5567 8.5567 11.2524 11.2524 11.9022 11.9022 12.3145 12.3145 16.9706 16.9706 18.1851 18.1851 20.4284 20.4284 21.5930 21.5930 k = 0.0000 0.1413-0.0000 ( 1583 PWs) bands (ev): -8.2549 -8.2549 -8.2496 -8.2496 -7.2458 -7.2458 -7.2372 -7.2372 -7.1762 -7.1762 -0.9991 -0.9991 8.3655 8.3655 11.2961 11.2961 11.9433 11.9433 12.3815 12.3815 16.9997 16.9997 18.3871 18.3871 20.3004 20.3004 21.4309 21.4309 k = 0.0000 0.1522-0.0000 ( 1587 PWs) bands (ev): -8.2550 -8.2550 -8.2489 -8.2489 -7.2459 -7.2459 -7.2360 -7.2360 -7.1771 -7.1771 -0.9607 -0.9607 8.1728 8.1728 11.3421 11.3421 11.9875 11.9875 12.4481 12.4481 17.0311 17.0311 18.5903 18.5903 20.1728 20.1728 21.2674 21.2675 k = 0.0000 0.1630-0.0000 ( 1583 PWs) bands (ev): -8.2552 -8.2552 -8.2483 -8.2483 -7.2460 -7.2460 -7.2347 -7.2347 -7.1779 -7.1779 -0.9195 -0.9195 7.9792 7.9792 11.3904 11.3904 12.0349 12.0349 12.5145 12.5145 17.0648 17.0648 18.7871 18.7871 20.0511 20.0511 21.1059 21.1060 k = 0.0000 0.1739-0.0000 ( 1583 PWs) bands (ev): -8.2553 -8.2553 -8.2476 -8.2476 -7.2462 -7.2462 -7.2334 -7.2334 -7.1788 -7.1788 -0.8757 -0.8757 7.7852 7.7852 11.4412 11.4412 12.0853 12.0853 12.5811 12.5811 17.1008 17.1008 18.9624 18.9624 19.9461 19.9461 20.9443 20.9443 k = 0.0000 0.1848-0.0000 ( 1591 PWs) bands (ev): -8.2554 -8.2554 -8.2469 -8.2469 -7.2463 -7.2463 -7.2320 -7.2320 -7.1798 -7.1798 -0.8292 -0.8292 7.5912 7.5912 11.4945 11.4945 12.1388 12.1388 12.6479 12.6479 17.1391 17.1391 19.0878 19.0878 19.8767 19.8767 20.7637 20.7637 k = 0.0000 0.1957-0.0000 ( 1591 PWs) bands (ev): -8.2556 -8.2556 -8.2462 -8.2462 -7.2465 -7.2465 -7.2305 -7.2305 -7.1807 -7.1807 -0.7800 -0.7800 7.3976 7.3976 11.5503 11.5503 12.1952 12.1952 12.7153 12.7153 17.1797 17.1797 19.1278 19.1278 19.8584 19.8584 20.5814 20.5814 k = 0.0000 0.2065-0.0000 ( 1595 PWs) bands (ev): -8.2557 -8.2557 -8.2455 -8.2455 -7.2467 -7.2467 -7.2290 -7.2290 -7.1817 -7.1817 -0.7282 -0.7282 7.2047 7.2047 11.6085 11.6085 12.2546 12.2546 12.7834 12.7834 17.2225 17.2225 19.0793 19.0793 19.8563 19.8563 20.3979 20.3979 k = 0.0000 0.2174-0.0000 ( 1583 PWs) bands (ev): -8.2558 -8.2558 -8.2448 -8.2448 -7.2469 -7.2469 -7.2275 -7.2275 -7.1826 -7.1826 -0.6738 -0.6738 7.0129 7.0129 11.6693 11.6693 12.3168 12.3168 12.8525 12.8525 17.2675 17.2675 18.9754 18.9754 19.8068 19.8068 20.2139 20.2139 k = 0.0000 0.2283-0.0000 ( 1582 PWs) bands (ev): -8.2560 -8.2560 -8.2441 -8.2441 -7.2471 -7.2471 -7.2259 -7.2259 -7.1836 -7.1836 -0.6169 -0.6169 6.8223 6.8223 11.7324 11.7324 12.3818 12.3818 12.9228 12.9228 17.3148 17.3148 18.8440 18.8440 19.6993 19.6993 20.0297 20.0297 k = 0.0000 0.2391-0.0000 ( 1582 PWs) bands (ev): -8.2561 -8.2561 -8.2434 -8.2434 -7.2473 -7.2473 -7.2243 -7.2243 -7.1845 -7.1845 -0.5576 -0.5576 6.6334 6.6334 11.7980 11.7980 12.4496 12.4496 12.9945 12.9945 17.3643 17.3643 18.6988 18.6988 19.5569 19.5569 19.8459 19.8459 k = 0.0000 0.2500-0.0000 ( 1582 PWs) bands (ev): -8.2563 -8.2563 -8.2427 -8.2427 -7.2476 -7.2476 -7.2226 -7.2226 -7.1855 -7.1855 -0.4959 -0.4959 6.4464 6.4464 11.8659 11.8659 12.5200 12.5200 13.0676 13.0676 17.4159 17.4159 18.5464 18.5464 19.3970 19.3970 19.6627 19.6627 k = 0.0000 0.2609-0.0000 ( 1582 PWs) bands (ev): -8.2564 -8.2564 -8.2420 -8.2420 -7.2479 -7.2479 -7.2210 -7.2210 -7.1864 -7.1864 -0.4319 -0.4319 6.2614 6.2614 11.9360 11.9360 12.5929 12.5929 13.1424 13.1424 17.4697 17.4697 18.3900 18.3900 19.2283 19.2283 19.4806 19.4806 k = 0.0000 0.2717-0.0000 ( 1566 PWs) bands (ev): -8.2566 -8.2566 -8.2414 -8.2414 -7.2481 -7.2481 -7.2193 -7.2193 -7.1873 -7.1873 -0.3657 -0.3657 6.0789 6.0789 12.0082 12.0082 12.6683 12.6683 13.2189 13.2189 17.5255 17.5255 18.2317 18.2317 19.0553 19.0553 19.2999 19.2999 k = 0.0000 0.2826-0.0000 ( 1566 PWs) bands (ev): -8.2567 -8.2567 -8.2407 -8.2407 -7.2484 -7.2484 -7.2177 -7.2177 -7.1882 -7.1882 -0.2974 -0.2974 5.8990 5.8990 12.0824 12.0824 12.7459 12.7459 13.2973 13.2973 17.5834 17.5834 18.0726 18.0726 18.8804 18.8804 19.1210 19.1210 k = 0.0000 0.2935-0.0000 ( 1566 PWs) bands (ev): -8.2569 -8.2569 -8.2401 -8.2401 -7.2487 -7.2487 -7.2160 -7.2160 -7.1891 -7.1891 -0.2272 -0.2272 5.7219 5.7219 12.1585 12.1585 12.8257 12.8257 13.3776 13.3776 17.6433 17.6433 17.9136 17.9136 18.7051 18.7051 18.9441 18.9441 k = 0.0000 0.3043-0.0000 ( 1566 PWs) bands (ev): -8.2570 -8.2570 -8.2395 -8.2395 -7.2490 -7.2490 -7.2144 -7.2144 -7.1899 -7.1899 -0.1552 -0.1552 5.5480 5.5480 12.2363 12.2363 12.9075 12.9075 13.4600 13.4600 17.7051 17.7051 17.7554 17.7554 18.5303 18.5303 18.7696 18.7696 k = 0.0000 0.3152-0.0000 ( 1574 PWs) bands (ev): -8.2572 -8.2572 -8.2390 -8.2390 -7.2494 -7.2494 -7.2128 -7.2128 -7.1907 -7.1907 -0.0815 -0.0815 5.3775 5.3775 12.3156 12.3156 12.9911 12.9911 13.5444 13.5444 17.5985 17.5985 17.7688 17.7688 18.3567 18.3567 18.5977 18.5977 k = 0.0000 0.3261-0.0000 ( 1582 PWs) bands (ev): -8.2573 -8.2573 -8.2384 -8.2384 -7.2497 -7.2497 -7.2113 -7.2113 -7.1914 -7.1914 -0.0065 -0.0065 5.2108 5.2108 12.3961 12.3961 13.0763 13.0763 13.6309 13.6309 17.4434 17.4434 17.8341 17.8341 18.1849 18.1849 18.4289 18.4289 k = 0.0000 0.3370-0.0000 ( 1582 PWs) bands (ev): -8.2575 -8.2575 -8.2379 -8.2379 -7.2500 -7.2500 -7.2097 -7.2097 -7.1921 -7.1921 0.0697 0.0697 5.0481 5.0481 12.4777 12.4777 13.1628 13.1628 13.7195 13.7195 17.2905 17.2905 17.9009 17.9009 18.0153 18.0153 18.2635 18.2635 k = 0.0000 0.3478-0.0000 ( 1582 PWs) bands (ev): -8.2576 -8.2576 -8.2375 -8.2375 -7.2503 -7.2503 -7.2083 -7.2083 -7.1928 -7.1928 0.1468 0.1468 4.8898 4.8898 12.5599 12.5599 13.2503 13.2503 13.8102 13.8102 17.1403 17.1403 17.8485 17.8485 17.9689 17.9689 18.1023 18.1023 k = 0.0000 0.3587-0.0000 ( 1578 PWs) bands (ev): -8.2577 -8.2577 -8.2370 -8.2370 -7.2506 -7.2506 -7.2069 -7.2069 -7.1934 -7.1934 0.2244 0.2244 4.7364 4.7364 12.6425 12.6425 13.3383 13.3383 13.9031 13.9031 16.9931 16.9931 17.6847 17.6847 17.9434 17.9434 18.0400 18.0400 k = 0.0000 0.3696-0.0000 ( 1578 PWs) bands (ev): -8.2578 -8.2578 -8.2366 -8.2366 -7.2510 -7.2510 -7.2055 -7.2055 -7.1940 -7.1940 0.3020 0.3020 4.5883 4.5883 12.7249 12.7249 13.4266 13.4266 13.9979 13.9979 16.8493 16.8493 17.5246 17.5246 17.7913 17.7913 18.1100 18.1100 k = 0.0000 0.3804-0.0000 ( 1578 PWs) bands (ev): -8.2580 -8.2580 -8.2362 -8.2362 -7.2513 -7.2513 -7.2043 -7.2043 -7.1945 -7.1945 0.3792 0.3792 4.4461 4.4461 12.8067 12.8067 13.5144 13.5144 14.0946 14.0946 16.7094 16.7094 17.3686 17.3686 17.6441 17.6441 18.1811 18.1811 k = 0.0000 0.3913-0.0000 ( 1578 PWs) bands (ev): -8.2581 -8.2581 -8.2359 -8.2359 -7.2515 -7.2515 -7.2031 -7.2031 -7.1950 -7.1950 0.4553 0.4553 4.3105 4.3105 12.8872 12.8872 13.6012 13.6012 14.1931 14.1931 16.5736 16.5736 17.2174 17.2174 17.5030 17.5030 18.2525 18.2525 k = 0.0000 0.4022-0.0000 ( 1578 PWs) bands (ev): -8.2582 -8.2582 -8.2356 -8.2356 -7.2518 -7.2518 -7.2020 -7.2020 -7.1954 -7.1954 0.5296 0.5296 4.1822 4.1822 12.9657 12.9657 13.6862 13.6862 14.2931 14.2931 16.4425 16.4425 17.0718 17.0718 17.3686 17.3686 18.3236 18.3236 k = 0.0000 0.4130-0.0000 ( 1578 PWs) bands (ev): -8.2583 -8.2583 -8.2353 -8.2353 -7.2521 -7.2521 -7.2010 -7.2010 -7.1958 -7.1958 0.6013 0.6013 4.0622 4.0622 13.0413 13.0413 13.7685 13.7685 14.3944 14.3944 16.3165 16.3165 16.9327 16.9327 17.2422 17.2422 18.3937 18.3937 k = 0.0000 0.4239-0.0000 ( 1578 PWs) bands (ev): -8.2583 -8.2583 -8.2350 -8.2350 -7.2523 -7.2523 -7.2001 -7.2001 -7.1961 -7.1961 0.6693 0.6693 3.9514 3.9514 13.1130 13.1130 13.8468 13.8468 14.4963 14.4963 16.1958 16.1958 16.8015 16.8015 17.1248 17.1248 18.4619 18.4619 k = 0.0000 0.4348-0.0000 ( 1582 PWs) bands (ev): -8.2584 -8.2584 -8.2348 -8.2348 -7.2525 -7.2525 -7.1993 -7.1993 -7.1964 -7.1964 0.7325 0.7325 3.8511 3.8511 13.1795 13.1795 13.9199 13.9199 14.5982 14.5982 16.0810 16.0810 16.6798 16.6798 17.0177 17.0177 18.5270 18.5270 k = 0.0000 0.4457-0.0000 ( 1582 PWs) bands (ev): -8.2585 -8.2585 -8.2346 -8.2346 -7.2527 -7.2527 -7.1987 -7.1987 -7.1967 -7.1967 0.7896 0.7896 3.7626 3.7626 13.2395 13.2395 13.9862 13.9862 14.6989 14.6989 15.9726 15.9726 16.5697 16.5697 16.9227 16.9227 18.5877 18.5877 k = 0.0000 0.4565-0.0000 ( 1582 PWs) bands (ev): -8.2585 -8.2585 -8.2345 -8.2345 -7.2528 -7.2528 -7.1981 -7.1981 -7.1969 -7.1969 0.8391 0.8391 3.6873 3.6873 13.2915 13.2915 14.0440 14.0440 14.7966 14.7966 15.8713 15.8713 16.4737 16.4737 16.8413 16.8413 18.6421 18.6421 k = 0.0000 0.4674-0.0000 ( 1582 PWs) bands (ev): -8.2585 -8.2585 -8.2344 -8.2344 -7.2530 -7.2530 -7.1977 -7.1977 -7.1970 -7.1970 0.8796 0.8796 3.6268 3.6268 13.3341 13.3341 14.0916 14.0916 14.8882 14.8882 15.7793 15.7793 16.3948 16.3948 16.7754 16.7754 18.6880 18.6880 k = 0.0000 0.4783-0.0000 ( 1574 PWs) bands (ev): -8.2586 -8.2586 -8.2343 -8.2343 -7.2530 -7.2530 -7.1974 -7.1974 -7.1971 -7.1971 0.9097 0.9097 3.5823 3.5823 13.3657 13.3657 14.1271 14.1271 14.9677 14.9677 15.7007 15.7007 16.3358 16.3358 16.7268 16.7268 18.7232 18.7232 k = 0.0000 0.4891-0.0000 ( 1574 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1972 -7.1972 -7.1972 -7.1972 0.9283 0.9283 3.5552 3.5552 13.3853 13.3853 14.1491 14.1491 15.0252 15.0252 15.6443 15.6443 16.2992 16.2992 16.6970 16.6970 18.7454 18.7454 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1972 -7.1972 -7.1971 -7.1971 0.9346 0.9346 3.5460 3.5460 13.3919 13.3919 14.1565 14.1565 15.0470 15.0470 15.6231 15.6231 16.2868 16.2868 16.6869 16.6869 18.7530 18.7530 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1972 -7.1972 -7.1971 -7.1971 0.9346 0.9346 3.5460 3.5460 13.3919 13.3919 14.1565 14.1565 15.0470 15.0470 15.6231 15.6231 16.2868 16.2868 16.6869 16.6869 18.7530 18.7530 k = 0.0109 0.5000-0.0000 ( 1574 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1973 -7.1973 -7.1971 -7.1971 0.9361 0.9361 3.5476 3.5476 13.3790 13.3790 14.1336 14.1336 15.0720 15.0720 15.5875 15.5875 16.3074 16.3074 16.7015 16.7015 18.7618 18.7618 k = 0.0217 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2585 -8.2585 -8.2343 -8.2343 -7.2530 -7.2530 -7.1975 -7.1975 -7.1970 -7.1970 0.9404 0.9404 3.5522 3.5522 13.3385 13.3385 14.0769 14.0769 15.1277 15.1277 15.5057 15.5057 16.3531 16.3531 16.7456 16.7456 18.7883 18.7883 k = 0.0326 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2584 -8.2584 -8.2343 -8.2343 -7.2528 -7.2528 -7.1977 -7.1977 -7.1968 -7.1968 0.9476 0.9476 3.5600 3.5600 13.2667 13.2667 14.0101 14.0101 15.1454 15.1454 15.4529 15.4529 16.4000 16.4000 16.8170 16.8170 18.8326 18.8326 k = 0.0435 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2583 -8.2583 -8.2343 -8.2343 -7.2526 -7.2526 -7.1982 -7.1982 -7.1966 -7.1966 0.9578 0.9578 3.5710 3.5710 13.1615 13.1615 13.9507 13.9507 15.0484 15.0484 15.5073 15.5073 16.4395 16.4395 16.9074 16.9074 18.8946 18.8946 k = 0.0543 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2581 -8.2581 -8.2344 -8.2344 -7.2524 -7.2524 -7.1987 -7.1987 -7.1963 -7.1963 0.9708 0.9708 3.5850 3.5850 13.0258 13.0258 13.9052 13.9052 14.8873 14.8873 15.6178 15.6178 16.4731 16.4731 17.0069 17.0069 18.9744 18.9744 k = 0.0652 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2579 -8.2579 -8.2345 -8.2345 -7.2520 -7.2520 -7.1993 -7.1993 -7.1959 -7.1959 0.9866 0.9866 3.6022 3.6022 12.8660 12.8660 13.8719 13.8719 14.7051 14.7051 15.7418 15.7418 16.5044 16.5044 17.1080 17.1080 19.0718 19.0718 k = 0.0761 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2576 -8.2576 -8.2346 -8.2346 -7.2517 -7.2517 -7.2000 -7.2000 -7.1955 -7.1955 1.0053 1.0053 3.6225 3.6225 12.6890 12.6890 13.8449 13.8449 14.5167 14.5167 15.8664 15.8664 16.5357 16.5357 17.2063 17.2063 19.1864 19.1864 k = 0.0870 0.5000-0.0000 ( 1580 PWs) bands (ev): -8.2573 -8.2573 -8.2347 -8.2347 -7.2513 -7.2513 -7.2009 -7.2009 -7.1950 -7.1950 1.0268 1.0268 3.6459 3.6459 12.5002 12.5002 13.8150 13.8150 14.3329 14.3329 15.9868 15.9868 16.5689 16.5689 17.2995 17.2995 19.3177 19.3177 k = 0.0978 0.5000-0.0000 ( 1580 PWs) bands (ev): -8.2570 -8.2570 -8.2348 -8.2348 -7.2508 -7.2508 -7.2018 -7.2018 -7.1944 -7.1944 1.0511 1.0511 3.6724 3.6724 12.3037 12.3037 13.7645 13.7645 14.1715 14.1715 16.1008 16.1008 16.6050 16.6050 17.3868 17.3868 19.4647 19.4647 k = 0.1087 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2566 -8.2566 -8.2349 -8.2349 -7.2503 -7.2503 -7.2028 -7.2028 -7.1937 -7.1937 1.0782 1.0782 3.7021 3.7021 12.1021 12.1021 13.6646 13.6646 14.0611 14.0611 16.2072 16.2072 16.6447 16.6447 17.4682 17.4682 19.6264 19.6264 k = 0.1196 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2563 -8.2563 -8.2350 -8.2350 -7.2497 -7.2497 -7.2039 -7.2039 -7.1930 -7.1930 1.1080 1.1080 3.7349 3.7349 11.8974 11.8974 13.5076 13.5076 14.0097 14.0097 16.3056 16.3056 16.6885 16.6885 17.5439 17.5439 19.8014 19.8014 k = 0.1304 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2559 -8.2559 -8.2352 -8.2352 -7.2491 -7.2491 -7.2051 -7.2051 -7.1923 -7.1923 1.1405 1.1405 3.7709 3.7709 11.6908 11.6908 13.3175 13.3175 13.9931 13.9931 16.3962 16.3962 16.7370 16.7370 17.6146 17.6146 19.9880 19.9880 k = 0.1413 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2554 -8.2554 -8.2354 -8.2354 -7.2485 -7.2485 -7.2063 -7.2063 -7.1914 -7.1914 1.1756 1.1756 3.8100 3.8100 11.4834 11.4834 13.1130 13.1130 13.9929 13.9929 16.4794 16.4794 16.7901 16.7901 17.6809 17.6809 20.1847 20.1847 k = 0.1522 0.5000-0.0000 ( 1584 PWs) bands (ev): -8.2550 -8.2550 -8.2355 -8.2355 -7.2479 -7.2479 -7.2076 -7.2076 -7.1905 -7.1905 1.2134 1.2134 3.8522 3.8522 11.2760 11.2760 12.9020 12.9020 14.0012 14.0012 16.5562 16.5562 16.8477 16.8477 17.7435 17.7435 20.3894 20.3894 k = 0.1630 0.5000-0.0000 ( 1578 PWs) bands (ev): -8.2546 -8.2546 -8.2357 -8.2357 -7.2472 -7.2472 -7.2090 -7.2090 -7.1896 -7.1896 1.2537 1.2537 3.8976 3.8976 11.0691 11.0691 12.6881 12.6881 14.0147 14.0147 16.6278 16.6278 16.9093 16.9093 17.8030 17.8030 20.6001 20.6001 k = 0.1739 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2541 -8.2541 -8.2359 -8.2359 -7.2466 -7.2466 -7.2103 -7.2103 -7.1885 -7.1885 1.2965 1.2965 3.9462 3.9462 10.8633 10.8633 12.4729 12.4729 14.0318 14.0318 16.6956 16.6956 16.9741 16.9741 17.8600 17.8600 20.8146 20.8146 k = 0.1848 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2537 -8.2537 -8.2362 -8.2362 -7.2459 -7.2459 -7.2117 -7.2117 -7.1875 -7.1875 1.3417 1.3417 3.9979 3.9979 10.6589 10.6589 12.2575 12.2575 14.0515 14.0515 16.7609 16.7609 17.0415 17.0415 17.9150 17.9150 21.0304 21.0304 k = 0.1957 0.5000-0.0000 ( 1578 PWs) bands (ev): -8.2532 -8.2532 -8.2364 -8.2364 -7.2453 -7.2453 -7.2131 -7.2131 -7.1863 -7.1863 1.3894 1.3894 4.0527 4.0527 10.4564 10.4564 12.0425 12.0425 14.0733 14.0733 16.8249 16.8249 17.1108 17.1108 17.9684 17.9684 21.2445 21.2445 k = 0.2065 0.5000-0.0000 ( 1578 PWs) bands (ev): -8.2527 -8.2527 -8.2366 -8.2366 -7.2446 -7.2446 -7.2146 -7.2146 -7.1851 -7.1851 1.4392 1.4392 4.1107 4.1107 10.2560 10.2560 11.8283 11.8283 14.0968 14.0968 16.8885 16.8885 17.1815 17.1815 18.0206 18.0206 21.4536 21.4536 k = 0.2174 0.5000-0.0000 ( 1580 PWs) bands (ev): -8.2523 -8.2523 -8.2369 -8.2369 -7.2440 -7.2440 -7.2159 -7.2159 -7.1839 -7.1839 1.4913 1.4913 4.1719 4.1719 10.0580 10.0580 11.6153 11.6153 14.1218 14.1218 16.9523 16.9523 17.2536 17.2536 18.0718 18.0718 21.6537 21.6537 k = 0.2283 0.5000-0.0000 ( 1586 PWs) bands (ev): -8.2518 -8.2518 -8.2371 -8.2371 -7.2435 -7.2435 -7.2173 -7.2173 -7.1826 -7.1826 1.5455 1.5455 4.2363 4.2363 9.8627 9.8627 11.4037 11.4037 14.1479 14.1479 17.0167 17.0167 17.3267 17.3267 18.1224 18.1224 21.8400 21.8400 k = 0.2391 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2514 -8.2514 -8.2374 -8.2374 -7.2430 -7.2430 -7.2186 -7.2186 -7.1813 -7.1813 1.6016 1.6016 4.3038 4.3038 9.6703 9.6703 11.1937 11.1937 14.1751 14.1751 17.0822 17.0822 17.4009 17.4009 18.1725 18.1725 22.0070 22.0070 k = 0.2500 0.5000-0.0000 ( 1578 PWs) bands (ev): -8.2509 -8.2509 -8.2377 -8.2377 -7.2426 -7.2426 -7.2198 -7.2198 -7.1799 -7.1799 1.6596 1.6596 4.3745 4.3745 9.4810 9.4810 10.9856 10.9856 14.2031 14.2031 17.1487 17.1487 17.4761 17.4761 18.2223 18.2223 22.1489 22.1489 k = 0.2609 0.5000-0.0000 ( 1578 PWs) bands (ev): -8.2505 -8.2505 -8.2380 -8.2380 -7.2424 -7.2424 -7.2209 -7.2209 -7.1785 -7.1785 1.7194 1.7194 4.4484 4.4484 9.2952 9.2952 10.7794 10.7794 14.2317 14.2317 17.2165 17.2165 17.5524 17.5524 18.2718 18.2718 22.2604 22.2604 k = 0.2717 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2501 -8.2501 -8.2382 -8.2382 -7.2422 -7.2422 -7.2219 -7.2219 -7.1771 -7.1771 1.7807 1.7807 4.5254 4.5254 9.1130 9.1130 10.5752 10.5752 14.2608 14.2608 17.2855 17.2855 17.6297 17.6297 18.3211 18.3211 22.3375 22.3375 k = 0.2826 0.5000-0.0000 ( 1586 PWs) bands (ev): -8.2497 -8.2497 -8.2385 -8.2385 -7.2422 -7.2422 -7.2228 -7.2228 -7.1757 -7.1757 1.8433 1.8433 4.6057 4.6057 8.9347 8.9347 10.3733 10.3733 14.2902 14.2902 17.3556 17.3556 17.7080 17.7080 18.3703 18.3703 22.3789 22.3789 k = 0.2935 0.5000-0.0000 ( 1582 PWs) bands (ev): -8.2493 -8.2493 -8.2388 -8.2388 -7.2423 -7.2423 -7.2235 -7.2235 -7.1743 -7.1743 1.9072 1.9072 4.6891 4.6891 8.7605 8.7605 10.1736 10.1736 14.3198 14.3198 17.4267 17.4267 17.7873 17.7873 18.4193 18.4193 22.3862 22.3862 k = 0.3043 0.5000-0.0000 ( 1586 PWs) bands (ev): -8.2490 -8.2490 -8.2391 -8.2391 -7.2425 -7.2425 -7.2240 -7.2240 -7.1728 -7.1728 1.9721 1.9721 4.7757 4.7757 8.5908 8.5908 9.9763 9.9763 14.3494 14.3494 17.4988 17.4988 17.8676 17.8676 18.4681 18.4681 22.3635 22.3635 k = 0.3152 0.5000-0.0000 ( 1588 PWs) bands (ev): -8.2487 -8.2487 -8.2394 -8.2394 -7.2429 -7.2429 -7.2244 -7.2244 -7.1714 -7.1714 2.0377 2.0377 4.8654 4.8654 8.4258 8.4258 9.7814 9.7814 14.3788 14.3788 17.5715 17.5715 17.9488 17.9488 18.5166 18.5166 22.3159 22.3159 k = 0.3261 0.5000-0.0000 ( 1586 PWs) bands (ev): -8.2483 -8.2483 -8.2396 -8.2396 -7.2435 -7.2435 -7.2246 -7.2246 -7.1700 -7.1700 2.1037 2.1037 4.9584 4.9584 8.2658 8.2658 9.5891 9.5891 14.4078 14.4078 17.6447 17.6447 18.0307 18.0307 18.5649 18.5649 22.2489 22.2489 k = 0.3370 0.5000-0.0000 ( 1586 PWs) bands (ev): -8.2481 -8.2481 -8.2399 -8.2399 -7.2441 -7.2441 -7.2247 -7.2247 -7.1686 -7.1686 2.1699 2.1699 5.0545 5.0545 8.1113 8.1113 9.3993 9.3993 14.4363 14.4363 17.7180 17.7180 18.1132 18.1132 18.6127 18.6127 22.1672 22.1672 k = 0.3478 0.5000-0.0000 ( 1588 PWs) bands (ev): -8.2478 -8.2478 -8.2402 -8.2402 -7.2448 -7.2448 -7.2247 -7.2247 -7.1673 -7.1673 2.2358 2.2358 5.1538 5.1538 7.9626 7.9626 9.2121 9.2121 14.4641 14.4641 17.7912 17.7912 18.1960 18.1960 18.6600 18.6600 22.0749 22.0749 k = 0.3587 0.5000-0.0000 ( 1588 PWs) bands (ev): -8.2475 -8.2475 -8.2404 -8.2404 -7.2456 -7.2456 -7.2246 -7.2246 -7.1660 -7.1660 2.3011 2.3011 5.2562 5.2562 7.8200 7.8200 9.0277 9.0277 14.4910 14.4910 17.8638 17.8638 18.2789 18.2789 18.7066 18.7066 21.9755 21.9755 k = 0.3696 0.5000-0.0000 ( 1592 PWs) bands (ev): -8.2473 -8.2473 -8.2407 -8.2407 -7.2464 -7.2464 -7.2245 -7.2245 -7.1648 -7.1648 2.3654 2.3654 5.3618 5.3618 7.6842 7.6842 8.8460 8.8460 14.5169 14.5169 17.9353 17.9353 18.3615 18.3615 18.7523 18.7523 21.8716 21.8716 k = 0.3804 0.5000-0.0000 ( 1592 PWs) bands (ev): -8.2471 -8.2471 -8.2409 -8.2409 -7.2471 -7.2471 -7.2243 -7.2243 -7.1636 -7.1636 2.4281 2.4281 5.4705 5.4705 7.5556 7.5556 8.6671 8.6671 14.5414 14.5414 18.0052 18.0052 18.4431 18.4431 18.7972 18.7972 21.7656 21.7656 k = 0.3913 0.5000-0.0000 ( 1592 PWs) bands (ev): -8.2469 -8.2469 -8.2411 -8.2411 -7.2479 -7.2479 -7.2241 -7.2241 -7.1625 -7.1625 2.4888 2.4888 5.5823 5.5823 7.4348 7.4348 8.4910 8.4910 14.5646 14.5646 18.0729 18.0729 18.5233 18.5233 18.8409 18.8409 21.6594 21.6594 k = 0.4022 0.5000-0.0000 ( 1592 PWs) bands (ev): -8.2468 -8.2468 -8.2413 -8.2413 -7.2486 -7.2486 -7.2239 -7.2239 -7.1614 -7.1614 2.5467 2.5467 5.6972 5.6972 7.3225 7.3225 8.3179 8.3179 14.5862 14.5862 18.1377 18.1377 18.6011 18.6011 18.8835 18.8835 21.5548 21.5548 k = 0.4130 0.5000-0.0000 ( 1592 PWs) bands (ev): -8.2466 -8.2466 -8.2414 -8.2414 -7.2493 -7.2493 -7.2237 -7.2237 -7.1605 -7.1605 2.6013 2.6013 5.8151 5.8151 7.2192 7.2192 8.1478 8.1478 14.6060 14.6060 18.1989 18.1989 18.6754 18.6754 18.9248 18.9248 21.4534 21.4534 k = 0.4239 0.5000-0.0000 ( 1600 PWs) bands (ev): -8.2465 -8.2465 -8.2416 -8.2416 -7.2499 -7.2499 -7.2235 -7.2235 -7.1596 -7.1596 2.6518 2.6518 5.9360 5.9360 7.1257 7.1257 7.9806 7.9806 14.6239 14.6239 18.2556 18.2556 18.7449 18.7449 18.9649 18.9649 21.3569 21.3569 k = 0.4348 0.5000-0.0000 ( 1600 PWs) bands (ev): -8.2464 -8.2464 -8.2417 -8.2417 -7.2505 -7.2505 -7.2234 -7.2234 -7.1589 -7.1589 2.6976 2.6976 6.0596 6.0596 7.0429 7.0429 7.8167 7.8167 14.6398 14.6398 18.3071 18.3071 18.8080 18.8080 19.0037 19.0037 21.2670 21.2670 k = 0.4457 0.5000-0.0000 ( 1604 PWs) bands (ev): -8.2464 -8.2464 -8.2418 -8.2418 -7.2509 -7.2509 -7.2232 -7.2232 -7.1582 -7.1582 2.7379 2.7379 6.1859 6.1859 6.9715 6.9715 7.6560 7.6560 14.6534 14.6534 18.3525 18.3525 18.8629 18.8629 19.0411 19.0411 21.1856 21.1856 k = 0.4565 0.5000-0.0000 ( 1604 PWs) bands (ev): -8.2463 -8.2463 -8.2419 -8.2419 -7.2513 -7.2513 -7.2231 -7.2231 -7.1577 -7.1577 2.7720 2.7720 6.3144 6.3144 6.9125 6.9125 7.4988 7.4988 14.6647 14.6647 18.3909 18.3909 18.9082 18.9082 19.0761 19.0761 21.1146 21.1146 k = 0.4674 0.5000-0.0000 ( 1604 PWs) bands (ev): -8.2463 -8.2463 -8.2419 -8.2419 -7.2516 -7.2516 -7.2230 -7.2230 -7.1573 -7.1573 2.7993 2.7993 6.4437 6.4437 6.8673 6.8673 7.3456 7.3456 14.6737 14.6737 18.4216 18.4216 18.9431 18.9431 19.1073 19.1073 21.0563 21.0563 k = 0.4783 0.5000-0.0000 ( 1600 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2519 -7.2519 -7.2229 -7.2229 -7.1570 -7.1570 2.8193 2.8193 6.5704 6.5704 6.8390 6.8390 7.1975 7.1975 14.6801 14.6801 18.4441 18.4441 18.9676 18.9676 19.1322 19.1322 21.0128 21.0128 k = 0.4891 0.5000-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2520 -7.2520 -7.2228 -7.2228 -7.1568 -7.1568 2.8315 2.8315 6.6780 6.6780 6.8402 6.8402 7.0585 7.0585 14.6840 14.6840 18.4577 18.4577 18.9821 18.9821 19.1484 19.1484 20.9858 20.9858 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2521 -7.2521 -7.2228 -7.2228 -7.1567 -7.1567 2.8355 2.8355 6.7196 6.7196 6.8813 6.8813 6.9658 6.9658 14.6853 14.6853 18.4623 18.4623 18.9868 18.9868 19.1540 19.1540 20.9766 20.9766 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2521 -7.2521 -7.2228 -7.2228 -7.1567 -7.1567 2.8355 2.8355 6.7196 6.7196 6.8813 6.8813 6.9658 6.9658 14.6853 14.6853 18.4623 18.4623 18.9868 18.9868 19.1540 19.1540 20.9766 20.9766 k = 0.4923 0.4923-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2520 -7.2520 -7.2228 -7.2228 -7.1568 -7.1568 2.8314 2.8314 6.6799 6.6799 6.8370 6.8370 7.0599 7.0599 14.6840 14.6840 18.4577 18.4577 18.9819 18.9819 19.1486 19.1486 20.9858 20.9858 k = 0.4846 0.4846-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2519 -7.2519 -7.2229 -7.2229 -7.1570 -7.1570 2.8192 2.8192 6.5823 6.5823 6.8199 6.8199 7.2048 7.2048 14.6800 14.6800 18.4441 18.4441 18.9651 18.9651 19.1352 19.1352 21.0124 21.0124 k = 0.4769 0.4769-0.0000 ( 1604 PWs) bands (ev): -8.2463 -8.2463 -8.2420 -8.2420 -7.2516 -7.2516 -7.2230 -7.2230 -7.1573 -7.1573 2.7987 2.7987 6.4721 6.4721 6.8217 6.8217 7.3634 7.3634 14.6734 14.6734 18.4218 18.4218 18.9316 18.9316 19.1210 19.1210 21.0543 21.0543 k = 0.4692 0.4692-0.0000 ( 1604 PWs) bands (ev): -8.2463 -8.2463 -8.2419 -8.2419 -7.2513 -7.2513 -7.2231 -7.2231 -7.1577 -7.1577 2.7703 2.7703 6.3655 6.3655 6.8307 6.8307 7.5314 7.5314 14.6640 14.6640 18.3917 18.3917 18.8785 18.8785 19.1125 19.1125 21.1086 21.1086 k = 0.4615 0.4615-0.0000 ( 1604 PWs) bands (ev): -8.2463 -8.2463 -8.2418 -8.2418 -7.2509 -7.2509 -7.2232 -7.2232 -7.1582 -7.1582 2.7338 2.7338 6.2665 6.2665 6.8441 6.8441 7.7072 7.7072 14.6516 14.6516 18.3545 18.3545 18.8077 18.8077 19.1114 19.1114 21.1720 21.1720 k = 0.4538 0.4538-0.0000 ( 1600 PWs) bands (ev): -8.2464 -8.2464 -8.2417 -8.2417 -7.2504 -7.2504 -7.2234 -7.2234 -7.1589 -7.1589 2.6896 2.6896 6.1765 6.1765 6.8612 6.8612 7.8899 7.8899 14.6361 14.6361 18.3113 18.3113 18.7238 18.7238 19.1167 19.1167 21.2415 21.2415 k = 0.4462 0.4462-0.0000 ( 1596 PWs) bands (ev): -8.2465 -8.2465 -8.2416 -8.2416 -7.2498 -7.2498 -7.2236 -7.2236 -7.1597 -7.1597 2.6379 2.6379 6.0960 6.0960 6.8819 6.8819 8.0790 8.0790 14.6173 14.6173 18.2628 18.2628 18.6314 18.6314 19.1272 19.1272 21.3145 21.3145 k = 0.4385 0.4385-0.0000 ( 1592 PWs) bands (ev): -8.2466 -8.2466 -8.2415 -8.2415 -7.2492 -7.2492 -7.2238 -7.2238 -7.1606 -7.1606 2.5789 2.5789 6.0254 6.0254 6.9058 6.9058 8.2740 8.2740 14.5950 14.5950 18.2091 18.2091 18.5348 18.5348 19.1421 19.1421 21.3889 21.3889 k = 0.4308 0.4308-0.0000 ( 1592 PWs) bands (ev): -8.2467 -8.2467 -8.2414 -8.2414 -7.2484 -7.2484 -7.2241 -7.2241 -7.1615 -7.1615 2.5131 2.5131 5.9646 5.9646 6.9330 6.9330 8.4746 8.4746 14.5689 14.5689 18.1496 18.1496 18.4385 18.4385 19.1608 19.1608 21.4629 21.4629 k = 0.4231 0.4231-0.0000 ( 1592 PWs) bands (ev): -8.2468 -8.2468 -8.2412 -8.2412 -7.2476 -7.2476 -7.2244 -7.2244 -7.1626 -7.1626 2.4410 2.4410 5.9135 5.9135 6.9635 6.9635 8.6804 8.6804 14.5388 14.5388 18.0821 18.0821 18.3476 18.3476 19.1832 19.1832 21.5354 21.5354 k = 0.4154 0.4154-0.0000 ( 1596 PWs) bands (ev): -8.2469 -8.2469 -8.2411 -8.2411 -7.2467 -7.2467 -7.2247 -7.2247 -7.1638 -7.1638 2.3631 2.3631 5.8718 5.8718 6.9971 6.9971 8.8912 8.8912 14.5047 14.5047 18.0035 18.0035 18.2679 18.2679 19.2089 19.2089 21.6055 21.6055 k = 0.4077 0.4077-0.0000 ( 1594 PWs) bands (ev): -8.2470 -8.2470 -8.2410 -8.2410 -7.2457 -7.2457 -7.2250 -7.2250 -7.1651 -7.1651 2.2800 2.2800 5.8392 5.8392 7.0339 7.0339 9.1067 9.1067 14.4662 14.4662 17.9122 17.9122 18.2027 18.2027 19.2377 19.2377 21.6725 21.6725 k = 0.4000 0.4000-0.0000 ( 1594 PWs) bands (ev): -8.2471 -8.2471 -8.2408 -8.2408 -7.2446 -7.2446 -7.2254 -7.2254 -7.1664 -7.1664 2.1922 2.1922 5.8154 5.8154 7.0738 7.0738 9.3267 9.3267 14.4233 14.4233 17.8099 17.8099 18.1523 18.1523 19.2696 19.2696 21.7361 21.7361 k = 0.3923 0.3923-0.0000 ( 1594 PWs) bands (ev): -8.2473 -8.2473 -8.2407 -8.2407 -7.2435 -7.2435 -7.2258 -7.2258 -7.1679 -7.1679 2.1003 2.1003 5.7998 5.7998 7.1168 7.1168 9.5509 9.5509 14.3761 14.3761 17.6998 17.6998 18.1145 18.1145 19.3044 19.3044 21.7961 21.7961 k = 0.3846 0.3846-0.0000 ( 1600 PWs) bands (ev): -8.2474 -8.2474 -8.2405 -8.2405 -7.2423 -7.2423 -7.2262 -7.2262 -7.1694 -7.1694 2.0051 2.0051 5.7921 5.7921 7.1629 7.1629 9.7791 9.7791 14.3244 14.3244 17.5850 17.5850 18.0875 18.0875 19.3420 19.3420 21.8524 21.8524 k = 0.3769 0.3769-0.0000 ( 1600 PWs) bands (ev): -8.2475 -8.2475 -8.2404 -8.2404 -7.2410 -7.2410 -7.2266 -7.2266 -7.1710 -7.1710 1.9071 1.9071 5.7918 5.7918 7.2121 7.2121 10.0113 10.0113 14.2684 14.2684 17.4676 17.4676 18.0700 18.0700 19.3822 19.3822 21.9048 21.9048 k = 0.3692 0.3692-0.0000 ( 1600 PWs) bands (ev): -8.2477 -8.2477 -8.2403 -8.2403 -7.2397 -7.2397 -7.2271 -7.2271 -7.1726 -7.1726 1.8068 1.8068 5.7986 5.7986 7.2643 7.2643 10.2471 10.2471 14.2083 14.2083 17.3487 17.3487 18.0613 18.0613 19.4251 19.4251 21.9532 21.9532 k = 0.3615 0.3615-0.0000 ( 1604 PWs) bands (ev): -8.2479 -8.2479 -8.2402 -8.2402 -7.2384 -7.2384 -7.2275 -7.2275 -7.1743 -7.1743 1.7048 1.7048 5.8118 5.8118 7.3195 7.3195 10.4863 10.4863 14.1442 14.1442 17.2293 17.2293 18.0610 18.0610 19.4705 19.4705 21.9971 21.9971 k = 0.3538 0.3538-0.0000 ( 1604 PWs) bands (ev): -8.2480 -8.2480 -8.2401 -8.2401 -7.2370 -7.2370 -7.2280 -7.2280 -7.1760 -7.1760 1.6015 1.6015 5.8313 5.8313 7.3777 7.3777 10.7289 10.7289 14.0766 14.0766 17.1098 17.1098 18.0687 18.0687 19.5183 19.5183 22.0360 22.0360 k = 0.3462 0.3462-0.0000 ( 1598 PWs) bands (ev): -8.2482 -8.2482 -8.2401 -8.2401 -7.2355 -7.2355 -7.2285 -7.2285 -7.1777 -7.1777 1.4975 1.4975 5.8566 5.8566 7.4388 7.4388 10.9746 10.9746 14.0056 14.0056 16.9908 16.9908 18.0843 18.0843 19.5684 19.5684 22.0688 22.0689 k = 0.3385 0.3385-0.0000 ( 1598 PWs) bands (ev): -8.2484 -8.2484 -8.2400 -8.2400 -7.2341 -7.2341 -7.2290 -7.2290 -7.1795 -7.1795 1.3931 1.3931 5.8875 5.8875 7.5027 7.5027 11.2232 11.2232 13.9316 13.9316 16.8724 16.8724 18.1074 18.1074 19.6207 19.6207 22.0941 22.0941 k = 0.3308 0.3308-0.0000 ( 1586 PWs) bands (ev): -8.2486 -8.2486 -8.2400 -8.2400 -7.2326 -7.2326 -7.2295 -7.2295 -7.1813 -7.1813 1.2886 1.2886 5.9236 5.9236 7.5696 7.5696 11.4744 11.4744 13.8553 13.8553 16.7549 16.7549 18.1379 18.1379 19.6751 19.6751 22.1094 22.1094 k = 0.3231 0.3231-0.0000 ( 1586 PWs) bands (ev): -8.2488 -8.2488 -8.2400 -8.2400 -7.2313 -7.2313 -7.2299 -7.2299 -7.1830 -7.1830 1.1845 1.1845 5.9647 5.9647 7.6392 7.6392 11.7280 11.7280 13.7769 13.7769 16.6385 16.6385 18.1753 18.1753 19.7315 19.7315 22.1113 22.1113 k = 0.3154 0.3154-0.0000 ( 1586 PWs) bands (ev): -8.2489 -8.2489 -8.2400 -8.2400 -7.2309 -7.2309 -7.2293 -7.2293 -7.1848 -7.1848 1.0810 1.0810 6.0105 6.0105 7.7116 7.7116 11.9834 11.9834 13.6973 13.6973 16.5233 16.5233 18.2195 18.2195 19.7897 19.7897 22.0953 22.0953 k = 0.3077 0.3077-0.0000 ( 1584 PWs) bands (ev): -8.2491 -8.2491 -8.2401 -8.2401 -7.2313 -7.2313 -7.2280 -7.2280 -7.1865 -7.1865 0.9783 0.9783 6.0608 6.0608 7.7867 7.7867 12.2399 12.2399 13.6171 13.6171 16.4094 16.4094 18.2701 18.2701 19.8495 19.8495 22.0559 22.0559 k = 0.3000 0.3000-0.0000 ( 1588 PWs) bands (ev): -8.2493 -8.2493 -8.2402 -8.2402 -7.2318 -7.2318 -7.2266 -7.2266 -7.1882 -7.1882 0.8768 0.8768 6.1156 6.1156 7.8645 7.8645 12.4960 12.4960 13.5380 13.5380 16.2971 16.2971 18.3269 18.3269 19.9108 19.9108 21.9878 21.9878 k = 0.2923 0.2923-0.0000 ( 1586 PWs) bands (ev): -8.2495 -8.2495 -8.2403 -8.2403 -7.2324 -7.2324 -7.2252 -7.2252 -7.1898 -7.1898 0.7765 0.7765 6.1745 6.1745 7.9450 7.9450 12.7482 12.7482 13.4636 13.4636 16.1865 16.1865 18.3896 18.3896 19.9732 19.9732 21.8879 21.8879 k = 0.2846 0.2846-0.0000 ( 1586 PWs) bands (ev): -8.2497 -8.2497 -8.2404 -8.2404 -7.2329 -7.2329 -7.2239 -7.2239 -7.1912 -7.1912 0.6778 0.6778 6.2374 6.2374 8.0279 8.0279 12.9824 12.9824 13.4076 13.4076 16.0781 16.0781 18.4579 18.4579 20.0364 20.0364 21.7568 21.7568 k = 0.2769 0.2769-0.0000 ( 1586 PWs) bands (ev): -8.2499 -8.2499 -8.2406 -8.2406 -7.2335 -7.2335 -7.2228 -7.2228 -7.1926 -7.1926 0.5807 0.5807 6.3043 6.3043 8.1134 8.1134 13.1292 13.1292 13.4391 13.4391 15.9723 15.9723 18.5315 18.5315 20.1000 20.1000 21.5988 21.5988 k = 0.2692 0.2692-0.0000 ( 1578 PWs) bands (ev): -8.2501 -8.2501 -8.2408 -8.2408 -7.2340 -7.2340 -7.2218 -7.2218 -7.1937 -7.1937 0.4854 0.4854 6.3750 6.3750 8.2013 8.2013 13.1192 13.1192 13.6266 13.6266 15.8701 15.8701 18.6101 18.6101 20.1634 20.1634 21.4202 21.4202 k = 0.2615 0.2615-0.0000 ( 1580 PWs) bands (ev): -8.2503 -8.2503 -8.2411 -8.2411 -7.2346 -7.2346 -7.2210 -7.2210 -7.1946 -7.1946 0.3921 0.3921 6.4494 6.4494 8.2915 8.2915 13.0542 13.0542 13.8665 13.8665 15.7732 15.7732 18.6935 18.6935 20.2259 20.2259 21.2269 21.2269 k = 0.2538 0.2538-0.0000 ( 1582 PWs) bands (ev): -8.2505 -8.2505 -8.2414 -8.2414 -7.2352 -7.2352 -7.2205 -7.2205 -7.1953 -7.1953 0.3008 0.3008 6.5274 6.5274 8.3840 8.3840 12.9775 12.9775 14.1124 14.1124 15.6847 15.6847 18.7814 18.7814 20.2860 20.2860 21.0243 21.0243 k = 0.2462 0.2462-0.0000 ( 1582 PWs) bands (ev): -8.2507 -8.2507 -8.2417 -8.2417 -7.2357 -7.2357 -7.2202 -7.2202 -7.1957 -7.1957 0.2117 0.2117 6.6089 6.6089 8.4787 8.4787 12.8975 12.8975 14.3490 14.3490 15.6115 15.6115 18.8735 18.8735 20.3415 20.3415 20.8173 20.8173 k = 0.2385 0.2385-0.0000 ( 1578 PWs) bands (ev): -8.2508 -8.2508 -8.2420 -8.2420 -7.2362 -7.2362 -7.2203 -7.2203 -7.1957 -7.1957 0.1247 0.1247 6.6938 6.6938 8.5755 8.5755 12.8167 12.8167 14.5595 14.5595 15.5677 15.5677 18.9696 18.9696 20.3859 20.3859 20.6130 20.6130 k = 0.2308 0.2308-0.0000 ( 1578 PWs) bands (ev): -8.2510 -8.2510 -8.2424 -8.2424 -7.2368 -7.2368 -7.2206 -7.2206 -7.1954 -7.1954 0.0402 0.0402 6.7821 6.7821 8.6743 8.6743 12.7362 12.7362 14.7153 14.7153 15.5805 15.5805 19.0694 19.0694 20.3523 20.3523 20.4770 20.4770 k = 0.2231 0.2231-0.0000 ( 1578 PWs) bands (ev): -8.2512 -8.2512 -8.2428 -8.2428 -7.2373 -7.2373 -7.2212 -7.2212 -7.1949 -7.1949 -0.0421 -0.0421 6.8737 6.8737 8.7750 8.7750 12.6566 12.6566 14.7865 14.7865 15.6789 15.6789 19.1725 19.1725 20.1647 20.1647 20.4813 20.4813 k = 0.2154 0.2154-0.0000 ( 1572 PWs) bands (ev): -8.2514 -8.2514 -8.2432 -8.2432 -7.2378 -7.2378 -7.2220 -7.2220 -7.1941 -7.1941 -0.1218 -0.1218 6.9686 6.9686 8.8774 8.8774 12.5783 12.5783 14.7784 14.7784 15.8571 15.8571 19.2784 19.2784 19.9604 19.9604 20.4819 20.4819 k = 0.2077 0.2077-0.0000 ( 1576 PWs) bands (ev): -8.2516 -8.2516 -8.2437 -8.2437 -7.2383 -7.2383 -7.2230 -7.2230 -7.1932 -7.1932 -0.1991 -0.1991 7.0666 7.0666 8.9814 8.9814 12.5015 12.5015 14.7218 14.7218 16.0832 16.0832 19.3865 19.3865 19.7580 19.7580 20.4512 20.4512 k = 0.2000 0.2000-0.0000 ( 1576 PWs) bands (ev): -8.2517 -8.2517 -8.2441 -8.2441 -7.2388 -7.2388 -7.2241 -7.2241 -7.1921 -7.1921 -0.2737 -0.2737 7.1677 7.1677 9.0869 9.0869 12.4264 12.4264 14.6398 14.6398 16.3331 16.3331 19.4937 19.4937 19.5621 19.5621 20.3802 20.3802 k = 0.1923 0.1923-0.0000 ( 1576 PWs) bands (ev): -8.2519 -8.2519 -8.2446 -8.2446 -7.2393 -7.2393 -7.2253 -7.2253 -7.1909 -7.1909 -0.3458 -0.3458 7.2718 7.2718 9.1938 9.1938 12.3534 12.3534 14.5440 14.5440 16.5942 16.5942 19.3671 19.3671 19.6049 19.6049 20.2716 20.2716 k = 0.1846 0.1846-0.0000 ( 1572 PWs) bands (ev): -8.2521 -8.2521 -8.2451 -8.2451 -7.2397 -7.2397 -7.2265 -7.2265 -7.1896 -7.1896 -0.4153 -0.4153 7.3789 7.3789 9.3017 9.3017 12.2825 12.2825 14.4397 14.4397 16.8595 16.8595 19.1843 19.1843 19.7018 19.7018 20.1434 20.1434 k = 0.1769 0.1769-0.0000 ( 1574 PWs) bands (ev): -8.2522 -8.2522 -8.2456 -8.2456 -7.2402 -7.2402 -7.2277 -7.2277 -7.1884 -7.1884 -0.4820 -0.4820 7.4889 7.4889 9.4105 9.4105 12.2140 12.2140 14.3293 14.3293 17.1239 17.1239 19.0121 19.0121 19.7475 19.7475 20.0477 20.0477 k = 0.1692 0.1692-0.0000 ( 1578 PWs) bands (ev): -8.2524 -8.2524 -8.2461 -8.2461 -7.2406 -7.2406 -7.2290 -7.2290 -7.1871 -7.1871 -0.5461 -0.5461 7.6018 7.6018 9.5200 9.5200 12.1479 12.1479 14.2144 14.2144 17.3810 17.3810 18.8554 18.8554 19.6628 19.6628 20.0725 20.0725 k = 0.1615 0.1615-0.0000 ( 1578 PWs) bands (ev): -8.2525 -8.2525 -8.2467 -8.2467 -7.2410 -7.2410 -7.2303 -7.2303 -7.1858 -7.1858 -0.6074 -0.6074 7.7174 7.7174 9.6298 9.6298 12.0844 12.0844 14.0955 14.0955 17.6196 17.6196 18.7245 18.7245 19.5009 19.5009 20.1707 20.1707 k = 0.1538 0.1538-0.0000 ( 1586 PWs) bands (ev): -8.2527 -8.2527 -8.2472 -8.2472 -7.2414 -7.2414 -7.2315 -7.2315 -7.1845 -7.1845 -0.6660 -0.6660 7.8357 7.8357 9.7398 9.7398 12.0237 12.0237 13.9732 13.9732 17.8143 17.8143 18.6434 18.6434 19.3190 19.3190 20.2892 20.2892 k = 0.1462 0.1462-0.0000 ( 1584 PWs) bands (ev): -8.2528 -8.2528 -8.2477 -8.2477 -7.2418 -7.2418 -7.2327 -7.2327 -7.1832 -7.1832 -0.7218 -0.7218 7.9566 7.9566 9.8494 9.8494 11.9659 11.9659 13.8477 13.8477 17.9169 17.9169 18.6581 18.6581 19.1335 19.1335 20.4156 20.4156 k = 0.1385 0.1385-0.0000 ( 1584 PWs) bands (ev): -8.2529 -8.2529 -8.2483 -8.2483 -7.2421 -7.2421 -7.2339 -7.2339 -7.1820 -7.1820 -0.7749 -0.7749 8.0800 8.0800 9.9583 9.9583 11.9112 11.9112 13.7191 13.7191 17.9072 17.9072 18.7742 18.7742 18.9630 18.9630 20.5465 20.5465 k = 0.1308 0.1308-0.0000 ( 1586 PWs) bands (ev): -8.2531 -8.2531 -8.2488 -8.2488 -7.2425 -7.2425 -7.2350 -7.2350 -7.1808 -7.1808 -0.8251 -0.8251 8.2059 8.2059 10.0661 10.0661 11.8597 11.8597 13.5878 13.5878 17.8320 17.8320 18.7298 18.7298 19.0239 19.0239 20.6809 20.6809 k = 0.1231 0.1231-0.0000 ( 1582 PWs) bands (ev): -8.2532 -8.2532 -8.2493 -8.2493 -7.2428 -7.2428 -7.2361 -7.2361 -7.1797 -7.1797 -0.8724 -0.8724 8.3340 8.3340 10.1721 10.1721 11.8118 11.8118 13.4538 13.4538 17.7331 17.7331 18.5549 18.5549 19.2444 19.2444 20.8183 20.8183 k = 0.1154 0.1154-0.0000 ( 1586 PWs) bands (ev): -8.2533 -8.2533 -8.2498 -8.2498 -7.2431 -7.2431 -7.2372 -7.2372 -7.1786 -7.1786 -0.9170 -0.9170 8.4643 8.4643 10.2757 10.2757 11.7675 11.7675 13.3176 13.3176 17.6285 17.6285 18.3770 18.3770 19.4786 19.4786 20.9588 20.9588 k = 0.1077 0.1077-0.0000 ( 1583 PWs) bands (ev): -8.2534 -8.2534 -8.2503 -8.2503 -7.2433 -7.2433 -7.2382 -7.2382 -7.1776 -7.1776 -0.9587 -0.9587 8.5966 8.5966 10.3760 10.3760 11.7272 11.7272 13.1792 13.1792 17.5253 17.5253 18.2031 18.2031 19.7114 19.7114 21.1024 21.1024 k = 0.1000 0.1000-0.0000 ( 1591 PWs) bands (ev): -8.2535 -8.2535 -8.2508 -8.2508 -7.2436 -7.2436 -7.2391 -7.2391 -7.1766 -7.1766 -0.9976 -0.9976 8.7307 8.7307 10.4721 10.4721 11.6912 11.6912 13.0393 13.0393 17.4267 17.4267 18.0347 18.0347 19.9363 19.9363 21.2495 21.2495 k = 0.0923 0.0923-0.0000 ( 1583 PWs) bands (ev): -8.2536 -8.2536 -8.2513 -8.2513 -7.2438 -7.2438 -7.2400 -7.2400 -7.1757 -7.1757 -1.0336 -1.0336 8.8664 8.8664 10.5629 10.5629 11.6600 11.6600 12.8983 12.8983 17.3343 17.3343 17.8732 17.8732 20.1492 20.1492 21.4002 21.4002 k = 0.0846 0.0846-0.0000 ( 1581 PWs) bands (ev): -8.2537 -8.2537 -8.2517 -8.2517 -7.2440 -7.2440 -7.2408 -7.2408 -7.1749 -7.1749 -1.0667 -1.0667 9.0035 9.0035 10.6470 10.6470 11.6341 11.6341 12.7568 12.7568 17.2488 17.2488 17.7194 17.7194 20.3469 20.3469 21.5542 21.5542 k = 0.0769 0.0769-0.0000 ( 1571 PWs) bands (ev): -8.2538 -8.2538 -8.2521 -8.2521 -7.2442 -7.2442 -7.2415 -7.2415 -7.1741 -7.1741 -1.0970 -1.0970 9.1416 9.1416 10.7227 10.7227 11.6141 11.6141 12.6156 12.6156 17.1706 17.1706 17.5741 17.5741 20.5268 20.5268 21.7109 21.7109 k = 0.0692 0.0692-0.0000 ( 1575 PWs) bands (ev): -8.2538 -8.2538 -8.2525 -8.2525 -7.2444 -7.2444 -7.2422 -7.2422 -7.1734 -7.1734 -1.1244 -1.1244 9.2802 9.2802 10.7883 10.7883 11.6005 11.6005 12.4757 12.4757 17.1000 17.1000 17.4384 17.4384 20.6876 20.6876 21.8684 21.8684 k = 0.0615 0.0615-0.0000 ( 1575 PWs) bands (ev): -8.2539 -8.2539 -8.2528 -8.2528 -7.2446 -7.2446 -7.2428 -7.2428 -7.1727 -7.1727 -1.1489 -1.1489 9.4189 9.4189 10.8419 10.8419 11.5939 11.5939 12.3386 12.3386 17.0370 17.0370 17.3132 17.3132 20.8285 20.8285 22.0242 22.0242 k = 0.0538 0.0538-0.0000 ( 1569 PWs) bands (ev): -8.2540 -8.2540 -8.2531 -8.2531 -7.2447 -7.2447 -7.2434 -7.2434 -7.1722 -7.1722 -1.1705 -1.1705 9.5569 9.5569 10.8816 10.8816 11.5943 11.5943 12.2059 12.2059 16.9816 16.9816 17.1995 17.1995 20.9499 20.9499 22.1748 22.1748 k = 0.0462 0.0462-0.0000 ( 1571 PWs) bands (ev): -8.2540 -8.2540 -8.2534 -8.2534 -7.2448 -7.2448 -7.2438 -7.2438 -7.1717 -7.1717 -1.1893 -1.1893 9.6931 9.6931 10.9061 10.9061 11.6010 11.6010 12.0801 12.0801 16.9338 16.9338 17.0982 17.0982 21.0523 21.0523 22.3162 22.3162 k = 0.0385 0.0385-0.0000 ( 1565 PWs) bands (ev): -8.2540 -8.2540 -8.2536 -8.2536 -7.2449 -7.2449 -7.2442 -7.2442 -7.1713 -7.1713 -1.2052 -1.2052 9.8260 9.8260 10.9147 10.9147 11.6125 11.6125 11.9641 11.9641 16.8935 16.8935 17.0103 17.0103 21.1367 21.1367 22.4444 22.4444 k = 0.0308 0.0308-0.0000 ( 1565 PWs) bands (ev): -8.2541 -8.2541 -8.2538 -8.2538 -7.2450 -7.2450 -7.2446 -7.2446 -7.1709 -7.1709 -1.2181 -1.2181 9.9531 9.9531 10.9074 10.9074 11.6265 11.6265 11.8618 11.8618 16.8607 16.8607 16.9369 16.9369 21.2043 21.2043 22.5554 22.5554 k = 0.0231 0.0231-0.0000 ( 1569 PWs) bands (ev): -8.2541 -8.2541 -8.2540 -8.2540 -7.2451 -7.2451 -7.2448 -7.2448 -7.1706 -7.1706 -1.2282 -1.2282 10.0705 10.0705 10.8857 10.8857 11.6406 11.6406 11.7773 11.7773 16.8352 16.8352 16.8787 16.8787 21.2558 21.2558 22.6457 22.6457 k = 0.0154 0.0154-0.0000 ( 1573 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2451 -7.2451 -7.2450 -7.2450 -7.1704 -7.1704 -1.2355 -1.2355 10.1712 10.1712 10.8545 10.8545 11.6525 11.6525 11.7145 11.7145 16.8171 16.8171 16.8366 16.8366 21.2920 21.2920 22.7124 22.7124 k = 0.0077 0.0077-0.0000 ( 1575 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2451 -7.2451 -7.2451 -7.2451 -7.1703 -7.1703 -1.2398 -1.2398 10.2433 10.2433 10.8244 10.8244 11.6604 11.6604 11.6760 11.6760 16.8062 16.8062 16.8111 16.8111 21.3136 21.3136 22.7533 22.7533 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2452 -7.2452 -7.2452 -7.2452 -7.1703 -7.1703 -1.2412 -1.2412 10.2704 10.2704 10.8113 10.8113 11.6631 11.6631 11.6631 11.6631 16.8026 16.8026 16.8026 16.8026 21.3207 21.3207 22.7671 22.7671 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2452 -7.2452 -7.2452 -7.2452 -7.1703 -7.1703 -1.2412 -1.2412 10.2704 10.2704 10.8113 10.8113 11.6631 11.6631 11.6631 11.6631 16.8026 16.8026 16.8026 16.8026 21.3207 21.3207 22.7671 22.7671 k = 0.0063 0.0063 0.0063 ( 1575 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2451 -7.2451 -7.2451 -7.2451 -7.1703 -7.1703 -1.2398 -1.2398 10.2430 10.2430 10.8245 10.8245 11.6593 11.6593 11.6773 11.6773 16.8085 16.8085 16.8090 16.8090 21.3135 21.3135 22.7524 22.7525 k = 0.0127 0.0127 0.0127 ( 1569 PWs) bands (ev): -8.2541 -8.2541 -8.2541 -8.2541 -7.2451 -7.2451 -7.2450 -7.2450 -7.1704 -7.1704 -1.2354 -1.2354 10.1706 10.1706 10.8540 10.8540 11.6478 11.6478 11.7201 11.7201 16.8262 16.8262 16.8282 16.8282 21.2915 21.2915 22.7095 22.7095 k = 0.0190 0.0190 0.0190 ( 1569 PWs) bands (ev): -8.2540 -8.2540 -8.2540 -8.2540 -7.2450 -7.2450 -7.2449 -7.2449 -7.1706 -7.1706 -1.2280 -1.2280 10.0707 10.0707 10.8826 10.8826 11.6289 11.6289 11.7914 11.7914 16.8556 16.8556 16.8601 16.8601 21.2544 21.2544 22.6408 22.6408 k = 0.0253 0.0253 0.0253 ( 1569 PWs) bands (ev): -8.2540 -8.2540 -8.2539 -8.2539 -7.2449 -7.2449 -7.2447 -7.2447 -7.1709 -7.1709 -1.2178 -1.2178 9.9558 9.9558 10.8998 10.8998 11.6029 11.6029 11.8892 11.8892 16.8964 16.8964 16.9042 16.9042 21.2012 21.2012 22.5500 22.5500 k = 0.0316 0.0316 0.0316 ( 1569 PWs) bands (ev): -8.2538 -8.2538 -8.2538 -8.2538 -7.2447 -7.2447 -7.2444 -7.2444 -7.1713 -7.1713 -1.2046 -1.2046 9.8330 9.8330 10.9028 10.9028 11.5702 11.5702 12.0097 12.0097 16.9483 16.9483 16.9603 16.9603 21.1311 21.1311 22.4414 22.4414 k = 0.0380 0.0380 0.0380 ( 1575 PWs) bands (ev): -8.2537 -8.2537 -8.2537 -8.2537 -7.2445 -7.2445 -7.2441 -7.2441 -7.1717 -7.1717 -1.1885 -1.1885 9.7063 9.7063 10.8923 10.8923 11.5312 11.5312 12.1485 12.1485 17.0109 17.0109 17.0278 17.0278 21.0432 21.0432 22.3193 22.3193 k = 0.0443 0.0443 0.0443 ( 1587 PWs) bands (ev): -8.2536 -8.2536 -8.2535 -8.2535 -7.2443 -7.2443 -7.2437 -7.2437 -7.1722 -7.1722 -1.1694 -1.1694 9.5780 9.5780 10.8704 10.8704 11.4864 11.4864 12.3016 12.3016 17.0837 17.0837 17.1061 17.1061 20.9367 20.9367 22.1876 22.1876 k = 0.0506 0.0506 0.0506 ( 1587 PWs) bands (ev): -8.2534 -8.2534 -8.2533 -8.2533 -7.2440 -7.2440 -7.2433 -7.2433 -7.1728 -7.1728 -1.1474 -1.1474 9.4495 9.4495 10.8391 10.8391 11.4365 11.4365 12.4657 12.4657 17.1664 17.1664 17.1948 17.1948 20.8115 20.8115 22.0491 22.0491 k = 0.0570 0.0570 0.0570 ( 1578 PWs) bands (ev): -8.2532 -8.2532 -8.2531 -8.2531 -7.2437 -7.2437 -7.2428 -7.2428 -7.1735 -7.1735 -1.1225 -1.1225 9.3219 9.3219 10.8002 10.8002 11.3820 11.3820 12.6385 12.6385 17.2584 17.2584 17.2933 17.2933 20.6682 20.6682 21.9058 21.9058 k = 0.0633 0.0633 0.0633 ( 1578 PWs) bands (ev): -8.2530 -8.2530 -8.2528 -8.2528 -7.2434 -7.2434 -7.2423 -7.2423 -7.1742 -7.1742 -1.0946 -1.0946 9.1957 9.1957 10.7552 10.7552 11.3235 11.3235 12.8183 12.8183 17.3591 17.3591 17.4008 17.4008 20.5078 20.5078 21.7588 21.7588 k = 0.0696 0.0696 0.0696 ( 1572 PWs) bands (ev): -8.2527 -8.2527 -8.2526 -8.2526 -7.2430 -7.2430 -7.2417 -7.2417 -7.1750 -7.1750 -1.0638 -1.0638 9.0713 9.0713 10.7050 10.7050 11.2615 11.2615 13.0040 13.0040 17.4680 17.4680 17.5169 17.5169 20.3324 20.3324 21.6082 21.6082 k = 0.0759 0.0759 0.0759 ( 1578 PWs) bands (ev): -8.2525 -8.2525 -8.2523 -8.2523 -7.2426 -7.2426 -7.2410 -7.2410 -7.1759 -7.1759 -1.0301 -1.0301 8.9492 8.9492 10.6508 10.6508 11.1966 11.1966 13.1946 13.1946 17.5844 17.5844 17.6409 17.6409 20.1441 20.1441 21.4538 21.4538 k = 0.0823 0.0823 0.0823 ( 1584 PWs) bands (ev): -8.2522 -8.2522 -8.2520 -8.2520 -7.2421 -7.2421 -7.2403 -7.2403 -7.1769 -7.1769 -0.9935 -0.9935 8.8296 8.8296 10.5931 10.5931 11.1292 11.1292 13.3892 13.3892 17.7077 17.7077 17.7722 17.7722 19.9453 19.9453 21.2955 21.2955 k = 0.0886 0.0886 0.0886 ( 1578 PWs) bands (ev): -8.2519 -8.2519 -8.2517 -8.2517 -7.2417 -7.2417 -7.2395 -7.2395 -7.1779 -7.1779 -0.9539 -0.9539 8.7126 8.7126 10.5327 10.5327 11.0600 11.0600 13.5872 13.5872 17.8373 17.8373 17.9104 17.9104 19.7384 19.7384 21.1329 21.1329 k = 0.0949 0.0949 0.0949 ( 1578 PWs) bands (ev): -8.2516 -8.2516 -8.2514 -8.2514 -7.2411 -7.2411 -7.2387 -7.2387 -7.1790 -7.1790 -0.9114 -0.9114 8.5983 8.5983 10.4702 10.4702 10.9893 10.9893 13.7881 13.7881 17.9721 17.9721 18.0548 18.0548 19.5259 19.5259 20.9663 20.9663 k = 0.1013 0.1013 0.1013 ( 1578 PWs) bands (ev): -8.2513 -8.2513 -8.2510 -8.2510 -7.2406 -7.2406 -7.2379 -7.2379 -7.1802 -7.1802 -0.8660 -0.8660 8.4869 8.4869 10.4060 10.4060 10.9175 10.9175 13.9910 13.9910 18.1107 18.1107 18.2048 18.2048 19.3103 19.3103 20.7960 20.7960 k = 0.1076 0.1076 0.1076 ( 1578 PWs) bands (ev): -8.2509 -8.2509 -8.2507 -8.2507 -7.2400 -7.2400 -7.2370 -7.2370 -7.1815 -7.1815 -0.8176 -0.8176 8.3785 8.3785 10.3406 10.3406 10.8450 10.8450 14.1954 14.1954 18.2507 18.2507 18.3598 18.3598 19.0951 19.0951 20.6229 20.6229 k = 0.1139 0.1139 0.1139 ( 1584 PWs) bands (ev): -8.2506 -8.2506 -8.2503 -8.2503 -7.2393 -7.2393 -7.2360 -7.2360 -7.1828 -7.1828 -0.7664 -0.7664 8.2730 8.2730 10.2744 10.2744 10.7722 10.7722 14.4004 14.4004 18.3843 18.3843 18.5188 18.5188 18.8883 18.8883 20.4485 20.4485 k = 0.1203 0.1203 0.1203 ( 1581 PWs) bands (ev): -8.2502 -8.2502 -8.2500 -8.2500 -7.2387 -7.2387 -7.2350 -7.2350 -7.1842 -7.1842 -0.7123 -0.7123 8.1706 8.1706 10.2078 10.2078 10.6993 10.6993 14.6047 14.6047 18.4681 18.4681 18.6807 18.6807 18.7332 18.7332 20.2751 20.2751 k = 0.1266 0.1266 0.1266 ( 1581 PWs) bands (ev): -8.2499 -8.2499 -8.2496 -8.2496 -7.2379 -7.2379 -7.2339 -7.2339 -7.1857 -7.1857 -0.6553 -0.6553 8.0713 8.0713 10.1409 10.1409 10.6267 10.6267 14.8069 14.8069 18.3671 18.3671 18.7627 18.7627 18.8436 18.8436 20.1070 20.1070 k = 0.1329 0.1329 0.1329 ( 1581 PWs) bands (ev): -8.2495 -8.2495 -8.2492 -8.2492 -7.2372 -7.2372 -7.2328 -7.2328 -7.1872 -7.1872 -0.5954 -0.5954 7.9752 7.9752 10.0743 10.0743 10.5546 10.5546 15.0047 15.0047 18.1787 18.1787 18.8739 18.8739 19.0038 19.0038 19.9527 19.9527 k = 0.1392 0.1392 0.1392 ( 1575 PWs) bands (ev): -8.2491 -8.2491 -8.2488 -8.2488 -7.2364 -7.2364 -7.2317 -7.2317 -7.1888 -7.1888 -0.5327 -0.5327 7.8821 7.8821 10.0080 10.0080 10.4832 10.4832 15.1949 15.1949 17.9848 17.9848 18.9703 18.9703 19.1529 19.1529 19.8309 19.8309 k = 0.1456 0.1456 0.1456 ( 1575 PWs) bands (ev): -8.2487 -8.2487 -8.2485 -8.2485 -7.2355 -7.2355 -7.2305 -7.2305 -7.1905 -7.1905 -0.4671 -0.4671 7.7923 7.7923 9.9423 9.9423 10.4127 10.4127 15.3724 15.3724 17.8018 17.8018 19.0070 19.0070 19.2697 19.2697 19.7756 19.7756 k = 0.1519 0.1519 0.1519 ( 1575 PWs) bands (ev): -8.2483 -8.2483 -8.2481 -8.2481 -7.2346 -7.2346 -7.2292 -7.2292 -7.1922 -7.1922 -0.3987 -0.3987 7.7056 7.7056 9.8775 9.8775 10.3434 10.3434 15.5292 15.5292 17.6400 17.6400 18.9553 18.9553 19.3078 19.3078 19.8135 19.8135 k = 0.1582 0.1582 0.1582 ( 1587 PWs) bands (ev): -8.2480 -8.2480 -8.2477 -8.2477 -7.2337 -7.2337 -7.2280 -7.2280 -7.1940 -7.1940 -0.3276 -0.3276 7.6222 7.6222 9.8137 9.8137 10.2753 10.2753 15.6534 15.6534 17.5121 17.5121 18.8333 18.8333 19.2345 19.2345 19.9257 19.9257 k = 0.1646 0.1646 0.1646 ( 1593 PWs) bands (ev): -8.2476 -8.2476 -8.2474 -8.2474 -7.2327 -7.2327 -7.2267 -7.2267 -7.1958 -7.1958 -0.2536 -0.2536 7.5420 7.5420 9.7511 9.7511 10.2088 10.2088 15.7298 15.7298 17.4336 17.4336 18.6745 18.6745 19.0881 19.0881 20.0789 20.0790 k = 0.1709 0.1709 0.1709 ( 1593 PWs) bands (ev): -8.2472 -8.2472 -8.2470 -8.2470 -7.2317 -7.2317 -7.2253 -7.2253 -7.1977 -7.1977 -0.1770 -0.1770 7.4650 7.4650 9.6899 9.6899 10.1438 10.1438 15.7449 15.7449 17.4177 17.4177 18.4983 18.4983 18.9103 18.9103 20.2540 20.2540 k = 0.1772 0.1772 0.1772 ( 1580 PWs) bands (ev): -8.2468 -8.2468 -8.2466 -8.2466 -7.2307 -7.2307 -7.2239 -7.2239 -7.1997 -7.1997 -0.0976 -0.0976 7.3913 7.3913 9.6302 9.6302 10.0806 10.0806 15.6960 15.6960 17.4663 17.4663 18.3142 18.3142 18.7193 18.7193 20.4422 20.4422 k = 0.1835 0.1835 0.1835 ( 1580 PWs) bands (ev): -8.2464 -8.2464 -8.2463 -8.2463 -7.2296 -7.2296 -7.2225 -7.2225 -7.2017 -7.2017 -0.0156 -0.0156 7.3208 7.3208 9.5721 9.5721 10.0193 10.0193 15.5934 15.5934 17.5663 17.5663 18.1287 18.1287 18.5222 18.5222 20.6392 20.6392 k = 0.1899 0.1899 0.1899 ( 1583 PWs) bands (ev): -8.2460 -8.2460 -8.2460 -8.2460 -7.2284 -7.2284 -7.2211 -7.2211 -7.2037 -7.2037 0.0690 0.0690 7.2536 7.2536 9.5158 9.5158 9.9599 9.9599 15.4531 15.4531 17.6873 17.6873 17.9578 17.9578 18.3224 18.3224 20.8429 20.8429 k = 0.1962 0.1962 0.1962 ( 1583 PWs) bands (ev): -8.2456 -8.2456 -8.2456 -8.2456 -7.2272 -7.2272 -7.2196 -7.2196 -7.2057 -7.2057 0.1561 0.1561 7.1898 7.1898 9.4614 9.4614 9.9026 9.9026 15.2886 15.2886 17.6793 17.6793 17.9389 17.9389 18.1214 18.1214 21.0520 21.0520 k = 0.2025 0.2025 0.2025 ( 1583 PWs) bands (ev): -8.2453 -8.2453 -8.2453 -8.2453 -7.2260 -7.2260 -7.2181 -7.2181 -7.2078 -7.2078 0.2458 0.2458 7.1293 7.1293 9.4089 9.4089 9.8474 9.8474 15.1091 15.1091 17.5098 17.5098 17.9203 17.9203 18.0945 18.0945 21.2659 21.2659 k = 0.2089 0.2089 0.2089 ( 1583 PWs) bands (ev): -8.2450 -8.2450 -8.2449 -8.2449 -7.2247 -7.2247 -7.2166 -7.2166 -7.2100 -7.2100 0.3379 0.3379 7.0721 7.0721 9.3585 9.3585 9.7945 9.7945 14.9209 14.9209 17.3205 17.3205 17.7197 17.7197 18.2762 18.2762 21.4839 21.4839 k = 0.2152 0.2152 0.2152 ( 1583 PWs) bands (ev): -8.2448 -8.2448 -8.2446 -8.2446 -7.2234 -7.2234 -7.2151 -7.2151 -7.2121 -7.2121 0.4323 0.4323 7.0184 7.0184 9.3102 9.3102 9.7439 9.7439 14.7277 14.7277 17.1280 17.1280 17.5199 17.5199 18.4620 18.4620 21.7056 21.7056 k = 0.2215 0.2215 0.2215 ( 1574 PWs) bands (ev): -8.2445 -8.2445 -8.2442 -8.2442 -7.2221 -7.2221 -7.2143 -7.2143 -7.2135 -7.2135 0.5290 0.5290 6.9681 6.9681 9.2642 9.2642 9.6957 9.6957 14.5319 14.5319 16.9351 16.9351 17.3213 17.3213 18.6448 18.6448 21.9308 21.9308 k = 0.2278 0.2278 0.2278 ( 1577 PWs) bands (ev): -8.2442 -8.2442 -8.2439 -8.2439 -7.2208 -7.2208 -7.2163 -7.2163 -7.2119 -7.2119 0.6279 0.6279 6.9213 6.9213 9.2204 9.2204 9.6499 9.6499 14.3353 14.3353 16.7427 16.7427 17.1241 17.1241 18.8191 18.8191 22.1592 22.1592 k = 0.2342 0.2342 0.2342 ( 1577 PWs) bands (ev): -8.2440 -8.2440 -8.2436 -8.2436 -7.2201 -7.2201 -7.2178 -7.2178 -7.2104 -7.2104 0.7289 0.7289 6.8781 6.8781 9.1790 9.1790 9.6066 9.6066 14.1390 14.1390 16.5514 16.5514 16.9284 16.9284 18.9797 18.9797 22.3904 22.3904 k = 0.2405 0.2405 0.2405 ( 1577 PWs) bands (ev): -8.2437 -8.2437 -8.2433 -8.2433 -7.2215 -7.2215 -7.2172 -7.2172 -7.2088 -7.2088 0.8319 0.8319 6.8384 6.8384 9.1400 9.1400 9.5658 9.5658 13.9439 13.9439 16.3613 16.3613 16.7345 16.7345 19.1211 19.1211 22.6242 22.6242 k = 0.2468 0.2468 0.2468 ( 1583 PWs) bands (ev): -8.2435 -8.2435 -8.2430 -8.2430 -7.2236 -7.2236 -7.2159 -7.2159 -7.2072 -7.2072 0.9368 0.9368 6.8024 6.8024 9.1034 9.1034 9.5277 9.5277 13.7505 13.7505 16.1727 16.1727 16.5425 16.5425 19.2374 19.2374 22.8601 22.8601 k = 0.2532 0.2532 0.2532 ( 1589 PWs) bands (ev): -8.2433 -8.2433 -8.2427 -8.2427 -7.2258 -7.2258 -7.2144 -7.2144 -7.2055 -7.2055 1.0433 1.0433 6.7702 6.7702 9.0694 9.0694 9.4922 9.4922 13.5593 13.5593 15.9859 15.9859 16.3524 16.3524 19.3225 19.3225 23.0974 23.0974 k = 0.2595 0.2595 0.2595 ( 1583 PWs) bands (ev): -8.2431 -8.2431 -8.2425 -8.2425 -7.2280 -7.2280 -7.2128 -7.2128 -7.2039 -7.2039 1.1515 1.1515 6.7418 6.7418 9.0378 9.0378 9.4594 9.4594 13.3708 13.3708 15.8008 15.8008 16.1644 16.1644 19.3706 19.3706 23.3343 23.3343 k = 0.2658 0.2658 0.2658 ( 1583 PWs) bands (ev): -8.2430 -8.2430 -8.2423 -8.2423 -7.2303 -7.2303 -7.2112 -7.2112 -7.2023 -7.2023 1.2611 1.2611 6.7174 6.7174 9.0089 9.0089 9.4293 9.4293 13.1852 13.1852 15.6177 15.6177 15.9785 15.9785 19.3774 19.3774 23.5659 23.5659 k = 0.2722 0.2722 0.2722 ( 1586 PWs) bands (ev): -8.2428 -8.2428 -8.2420 -8.2420 -7.2325 -7.2325 -7.2095 -7.2095 -7.2007 -7.2007 1.3719 1.3719 6.6971 6.6971 8.9826 8.9826 9.4019 9.4019 13.0027 13.0027 15.4366 15.4366 15.7948 15.7948 19.3408 19.3408 23.7747 23.7747 k = 0.2785 0.2785 0.2785 ( 1586 PWs) bands (ev): -8.2426 -8.2426 -8.2418 -8.2418 -7.2348 -7.2348 -7.2079 -7.2079 -7.1991 -7.1991 1.4837 1.4837 6.6810 6.6810 8.9588 8.9588 9.3773 9.3773 12.8235 12.8235 15.2577 15.2577 15.6134 15.6134 19.2615 19.2615 23.9256 23.9256 k = 0.2848 0.2848 0.2848 ( 1586 PWs) bands (ev): -8.2425 -8.2425 -8.2417 -8.2417 -7.2370 -7.2370 -7.2062 -7.2062 -7.1975 -7.1975 1.5963 1.5963 6.6692 6.6692 8.9378 8.9378 9.3555 9.3555 12.6479 12.6479 15.0810 15.0810 15.4343 15.4343 19.1428 19.1428 24.0482 24.0482 k = 0.2911 0.2911 0.2911 ( 1586 PWs) bands (ev): -8.2424 -8.2424 -8.2415 -8.2415 -7.2392 -7.2392 -7.2045 -7.2045 -7.1959 -7.1959 1.7096 1.7096 6.6620 6.6620 8.9194 8.9194 9.3365 9.3365 12.4761 12.4761 14.9065 14.9065 15.2577 15.2577 18.9894 18.9894 24.1886 24.1886 k = 0.2975 0.2975 0.2975 ( 1580 PWs) bands (ev): -8.2423 -8.2423 -8.2413 -8.2413 -7.2414 -7.2414 -7.2027 -7.2027 -7.1943 -7.1943 1.8231 1.8231 6.6595 6.6595 8.9037 8.9037 9.3203 9.3203 12.3080 12.3080 14.7345 14.7345 15.0835 15.0835 18.8071 18.8071 24.3560 24.3560 k = 0.3038 0.3038 0.3038 ( 1580 PWs) bands (ev): -8.2422 -8.2422 -8.2412 -8.2412 -7.2436 -7.2436 -7.2010 -7.2010 -7.1928 -7.1928 1.9367 1.9367 6.6619 6.6619 8.8907 8.8907 9.3070 9.3070 12.1439 12.1439 14.5648 14.5648 14.9118 14.9118 18.6012 18.6012 24.5490 24.5490 k = 0.3101 0.3101 0.3101 ( 1580 PWs) bands (ev): -8.2421 -8.2421 -8.2411 -8.2411 -7.2458 -7.2458 -7.1993 -7.1993 -7.1912 -7.1912 2.0500 2.0500 6.6695 6.6695 8.8804 8.8804 9.2965 9.2965 11.9839 11.9839 14.3977 14.3977 14.7427 14.7427 18.3766 18.3766 24.7638 24.7638 k = 0.3165 0.3165 0.3165 ( 1574 PWs) bands (ev): -8.2420 -8.2420 -8.2410 -8.2410 -7.2479 -7.2479 -7.1975 -7.1975 -7.1897 -7.1897 2.1628 2.1628 6.6825 6.6825 8.8727 8.8727 9.2888 9.2888 11.8281 11.8281 14.2331 14.2331 14.5762 14.5762 18.1375 18.1375 24.9969 24.9969 k = 0.3228 0.3228 0.3228 ( 1580 PWs) bands (ev): -8.2419 -8.2419 -8.2409 -8.2409 -7.2499 -7.2499 -7.1958 -7.1958 -7.1882 -7.1882 2.2746 2.2746 6.7010 6.7010 8.8677 8.8677 9.2839 9.2839 11.6767 11.6767 14.0712 14.0712 14.4124 14.4124 17.8871 17.8871 25.2448 25.2448 k = 0.3291 0.3291 0.3291 ( 1580 PWs) bands (ev): -8.2419 -8.2419 -8.2408 -8.2408 -7.2520 -7.2520 -7.1940 -7.1940 -7.1868 -7.1868 2.3851 2.3851 6.7255 6.7255 8.8654 8.8654 9.2819 9.2819 11.5296 11.5296 13.9120 13.9120 14.2514 14.2514 17.6282 17.6282 25.5051 25.5051 k = 0.3354 0.3354 0.3354 ( 1580 PWs) bands (ev): -8.2418 -8.2418 -8.2408 -8.2408 -7.2540 -7.2540 -7.1923 -7.1923 -7.1853 -7.1853 2.4940 2.4940 6.7562 6.7562 8.8658 8.8658 9.2827 9.2827 11.3871 11.3871 13.7555 13.7555 14.0932 14.0932 17.3630 17.3630 25.7753 25.7753 k = 0.3418 0.3418 0.3418 ( 1580 PWs) bands (ev): -8.2417 -8.2417 -8.2407 -8.2407 -7.2559 -7.2559 -7.1906 -7.1906 -7.1839 -7.1839 2.6008 2.6008 6.7933 6.7933 8.8687 8.8687 9.2862 9.2862 11.2492 11.2492 13.6019 13.6019 13.9378 13.9378 17.0931 17.0931 26.0537 26.0537 k = 0.3481 0.3481 0.3481 ( 1580 PWs) bands (ev): -8.2417 -8.2417 -8.2407 -8.2407 -7.2578 -7.2578 -7.1889 -7.1889 -7.1826 -7.1826 2.7051 2.7051 6.8371 6.8371 8.8741 8.8741 9.2925 9.2925 11.1160 11.1160 13.4512 13.4512 13.7854 13.7854 16.8199 16.8199 26.3386 26.3386 k = 0.3544 0.3544 0.3544 ( 1586 PWs) bands (ev): -8.2417 -8.2417 -8.2407 -8.2407 -7.2596 -7.2596 -7.1872 -7.1872 -7.1812 -7.1812 2.8066 2.8066 6.8880 6.8880 8.8821 8.8821 9.3016 9.3016 10.9876 10.9876 13.3035 13.3035 13.6359 13.6359 16.5447 16.5447 26.6287 26.6287 k = 0.3608 0.3608 0.3608 ( 1586 PWs) bands (ev): -8.2416 -8.2416 -8.2407 -8.2407 -7.2614 -7.2614 -7.1855 -7.1855 -7.1799 -7.1799 2.9049 2.9049 6.9461 6.9461 8.8925 8.8925 9.3133 9.3133 10.8641 10.8641 13.1588 13.1588 13.4895 13.4895 16.2682 16.2682 26.9227 26.9227 k = 0.3671 0.3671 0.3671 ( 1580 PWs) bands (ev): -8.2416 -8.2416 -8.2407 -8.2407 -7.2631 -7.2631 -7.1839 -7.1839 -7.1787 -7.1787 2.9996 2.9996 7.0116 7.0116 8.9053 8.9053 9.3277 9.3277 10.7457 10.7457 13.0173 13.0173 13.3463 13.3463 15.9913 15.9913 27.2196 27.2196 k = 0.3734 0.3734 0.3734 ( 1586 PWs) bands (ev): -8.2416 -8.2416 -8.2407 -8.2407 -7.2648 -7.2648 -7.1824 -7.1824 -7.1775 -7.1775 3.0903 3.0903 7.0848 7.0848 8.9204 8.9204 9.3446 9.3446 10.6325 10.6325 12.8791 12.8791 13.2064 13.2064 15.7146 15.7146 27.5181 27.5181 k = 0.3797 0.3797 0.3797 ( 1580 PWs) bands (ev): -8.2416 -8.2416 -8.2407 -8.2407 -7.2664 -7.2664 -7.1808 -7.1808 -7.1763 -7.1763 3.1769 3.1769 7.1658 7.1658 8.9376 8.9376 9.3640 9.3640 10.5245 10.5245 12.7442 12.7442 13.0698 13.0698 15.4387 15.4387 27.8173 27.8173 k = 0.3861 0.3861 0.3861 ( 1580 PWs) bands (ev): -8.2415 -8.2415 -8.2408 -8.2408 -7.2679 -7.2679 -7.1793 -7.1793 -7.1752 -7.1752 3.2590 3.2590 7.2546 7.2546 8.9568 8.9568 9.3859 9.3859 10.4219 10.4219 12.6128 12.6128 12.9366 12.9366 15.1641 15.1641 28.1161 28.1161 k = 0.3924 0.3924 0.3924 ( 1571 PWs) bands (ev): -8.2415 -8.2415 -8.2408 -8.2408 -7.2693 -7.2693 -7.1779 -7.1779 -7.1741 -7.1741 3.3364 3.3364 7.3511 7.3511 8.9779 8.9779 9.4100 9.4100 10.3250 10.3250 12.4851 12.4851 12.8071 12.8071 14.8913 14.8913 28.4133 28.4133 k = 0.3987 0.3987 0.3987 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2409 -8.2409 -7.2707 -7.2707 -7.1765 -7.1765 -7.1731 -7.1731 3.4089 3.4089 7.4553 7.4553 9.0006 9.0006 9.4363 9.4363 10.2338 10.2338 12.3610 12.3610 12.6813 12.6813 14.6206 14.6206 28.7078 28.7078 k = 0.4051 0.4051 0.4051 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2409 -8.2409 -7.2720 -7.2720 -7.1752 -7.1752 -7.1722 -7.1722 3.4766 3.4766 7.5670 7.5670 9.0247 9.0247 9.4646 9.4646 10.1485 10.1485 12.2409 12.2409 12.5594 12.5594 14.3526 14.3526 28.9985 28.9985 k = 0.4114 0.4114 0.4114 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2410 -8.2410 -7.2733 -7.2733 -7.1740 -7.1740 -7.1713 -7.1713 3.5392 3.5392 7.6859 7.6859 9.0499 9.0499 9.4948 9.4948 10.0696 10.0696 12.1249 12.1249 12.4416 12.4416 14.0876 14.0876 29.2843 29.2843 k = 0.4177 0.4177 0.4177 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2410 -8.2410 -7.2744 -7.2744 -7.1728 -7.1728 -7.1704 -7.1704 3.5969 3.5969 7.8115 7.8115 9.0758 9.0758 9.5265 9.5265 9.9971 9.9971 12.0131 12.0131 12.3283 12.3283 13.8262 13.8262 29.5641 29.5641 k = 0.4241 0.4241 0.4241 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2411 -8.2411 -7.2755 -7.2755 -7.1717 -7.1717 -7.1696 -7.1696 3.6497 3.6497 7.9433 7.9433 9.1019 9.1019 9.5596 9.5596 9.9317 9.9317 11.9058 11.9058 12.2195 12.2195 13.5688 13.5688 29.8369 29.8369 k = 0.4304 0.4304 0.4304 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2411 -8.2411 -7.2765 -7.2765 -7.1706 -7.1706 -7.1689 -7.1689 3.6976 3.6976 8.0805 8.0805 9.1277 9.1277 9.5938 9.5938 9.8736 9.8736 11.8033 11.8033 12.1157 12.1157 13.3161 13.3161 30.1017 30.1017 k = 0.4367 0.4367 0.4367 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2412 -8.2412 -7.2774 -7.2774 -7.1697 -7.1697 -7.1682 -7.1682 3.7408 3.7408 8.2221 8.2221 9.1525 9.1525 9.6285 9.6285 9.8238 9.8238 11.7057 11.7057 12.0173 12.0173 13.0689 13.0689 30.3572 30.3572 k = 0.4430 0.4430 0.4430 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2412 -8.2412 -7.2782 -7.2782 -7.1688 -7.1688 -7.1676 -7.1676 3.7793 3.7793 8.3668 8.3668 9.1756 9.1756 9.6635 9.6635 9.7828 9.7828 11.6133 11.6133 11.9248 11.9248 12.8282 12.8282 30.6023 30.6023 k = 0.4494 0.4494 0.4494 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2413 -8.2413 -7.2790 -7.2790 -7.1680 -7.1680 -7.1670 -7.1670 3.8134 3.8134 8.5129 8.5129 9.1961 9.1961 9.6981 9.6981 9.7518 9.7518 11.5263 11.5263 11.8386 11.8386 12.5954 12.5954 30.8353 30.8353 k = 0.4557 0.4557 0.4557 ( 1583 PWs) bands (ev): -8.2415 -8.2415 -8.2413 -8.2413 -7.2796 -7.2796 -7.1673 -7.1673 -7.1666 -7.1666 3.8431 3.8431 8.6579 8.6579 9.2135 9.2135 9.7317 9.7317 9.7318 9.7318 11.4446 11.4446 11.7595 11.7595 12.3723 12.3723 31.0544 31.0544 k = 0.4620 0.4620 0.4620 ( 1583 PWs) bands (ev): -8.2415 -8.2415 -8.2413 -8.2413 -7.2802 -7.2802 -7.1667 -7.1667 -7.1661 -7.1661 3.8685 3.8685 8.7982 8.7982 9.2273 9.2273 9.7242 9.7242 9.7635 9.7635 11.3680 11.3680 11.6882 11.6882 12.1619 12.1619 31.2569 31.2569 k = 0.4684 0.4684 0.4684 ( 1583 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2807 -7.2807 -7.1662 -7.1662 -7.1658 -7.1658 3.8898 3.8898 8.9287 8.9287 9.2380 9.2380 9.7300 9.7300 9.7928 9.7928 11.2959 11.2959 11.6255 11.6255 11.9681 11.9681 31.4398 31.4398 k = 0.4747 0.4747 0.4747 ( 1577 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2811 -7.2811 -7.1657 -7.1657 -7.1655 -7.1655 3.9071 3.9071 9.0421 9.0421 9.2473 9.2473 9.7499 9.7499 9.8186 9.8186 11.2272 11.2272 11.5724 11.5724 11.7970 11.7970 31.5992 31.5992 k = 0.4810 0.4810 0.4810 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2814 -7.2814 -7.1654 -7.1654 -7.1652 -7.1652 3.9204 3.9204 9.1290 9.1290 9.2589 9.2589 9.7825 9.7825 9.8399 9.8399 11.1612 11.1612 11.5298 11.5298 11.6565 11.6565 31.7307 31.7307 k = 0.4873 0.4873 0.4873 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2816 -7.2816 -7.1651 -7.1651 -7.1651 -7.1651 3.9299 3.9299 9.1800 9.1800 9.2780 9.2780 9.8220 9.8220 9.8560 9.8560 11.1003 11.1003 11.4985 11.4985 11.5539 11.5539 31.8294 31.8294 k = 0.4937 0.4937 0.4937 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2817 -7.2817 -7.1650 -7.1650 -7.1650 -7.1650 3.9356 3.9356 9.2002 9.2002 9.2988 9.2988 9.8558 9.8558 9.8659 9.8659 11.0542 11.0542 11.4795 11.4795 11.4930 11.4930 31.8908 31.8908 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2818 -7.2818 -7.1649 -7.1649 -7.1649 -7.1649 3.9374 3.9374 9.2050 9.2050 9.3073 9.3073 9.8693 9.8693 9.8693 9.8693 11.0365 11.0365 11.4730 11.4730 11.4730 11.4730 31.9117 31.9117 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2818 -7.2818 -7.1649 -7.1649 -7.1649 -7.1649 3.9374 3.9374 9.2050 9.2050 9.3073 9.3073 9.8693 9.8693 9.8693 9.8693 11.0365 11.0365 11.4730 11.4730 11.4730 11.4730 31.9117 31.9117 k = 0.4923 0.5000 0.4923 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2817 -7.2817 -7.1650 -7.1650 -7.1650 -7.1650 3.9356 3.9356 9.2004 9.2004 9.2988 9.2988 9.8552 9.8552 9.8667 9.8667 11.0540 11.0540 11.4804 11.4804 11.4916 11.4916 31.8911 31.8911 k = 0.4846 0.5000 0.4846 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2816 -7.2816 -7.1652 -7.1652 -7.1650 -7.1650 3.9300 3.9300 9.1822 9.1822 9.2770 9.2770 9.8177 9.8177 9.8601 9.8601 11.1005 11.1005 11.5037 11.5037 11.5466 11.5466 31.8298 31.8298 k = 0.4769 0.5000 0.4769 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2814 -7.2814 -7.1655 -7.1655 -7.1651 -7.1651 3.9207 3.9207 9.1373 9.1373 9.2538 9.2538 9.7683 9.7683 9.8521 9.8521 11.1616 11.1616 11.5469 11.5469 11.6358 11.6358 31.7298 31.7298 k = 0.4692 0.5000 0.4692 ( 1574 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2811 -7.2811 -7.1659 -7.1659 -7.1653 -7.1653 3.9077 3.9077 9.0588 9.0588 9.2361 9.2361 9.7175 9.7175 9.8460 9.8460 11.2227 11.2227 11.6143 11.6143 11.7555 11.7555 31.5939 31.5939 k = 0.4615 0.5000 0.4615 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2807 -7.2807 -7.1664 -7.1664 -7.1654 -7.1654 3.8910 3.8910 8.9532 8.9532 9.2196 9.2196 9.6726 9.6726 9.8438 9.8438 11.2758 11.2758 11.7073 11.7073 11.9009 11.9009 31.4263 31.4263 k = 0.4538 0.5000 0.4538 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2802 -7.2802 -7.1671 -7.1671 -7.1657 -7.1657 3.8705 3.8705 8.8286 8.8286 9.1999 9.1999 9.6374 9.6374 9.8468 9.8468 11.3203 11.3203 11.8229 11.8229 12.0667 12.0667 31.2315 31.2315 k = 0.4462 0.5000 0.4462 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2413 -8.2413 -7.2797 -7.2797 -7.1678 -7.1678 -7.1659 -7.1659 3.8462 3.8462 8.6912 8.6912 9.1752 9.1752 9.6138 9.6138 9.8549 9.8549 11.3593 11.3593 11.9564 11.9564 12.2483 12.2483 31.0143 31.0143 k = 0.4385 0.5000 0.4385 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2413 -8.2413 -7.2790 -7.2790 -7.1687 -7.1687 -7.1662 -7.1662 3.8183 3.8183 8.5454 8.5454 9.1455 9.1455 9.6019 9.6019 9.8680 9.8680 11.3959 11.3959 12.1036 12.1036 12.4423 12.4423 30.7790 30.7790 k = 0.4308 0.5000 0.4308 ( 1590 PWs) bands (ev): -8.2415 -8.2415 -8.2412 -8.2412 -7.2783 -7.2783 -7.1697 -7.1697 -7.1665 -7.1665 3.7866 3.7866 8.3945 8.3945 9.1122 9.1122 9.6007 9.6007 9.8856 9.8856 11.4323 11.4323 12.2617 12.2617 12.6459 12.6459 30.5292 30.5292 k = 0.4231 0.5000 0.4231 ( 1586 PWs) bands (ev): -8.2415 -8.2415 -8.2412 -8.2412 -7.2775 -7.2775 -7.1708 -7.1708 -7.1669 -7.1669 3.7513 3.7513 8.2406 8.2406 9.0773 9.0773 9.6088 9.6088 9.9075 9.9075 11.4697 11.4697 12.4288 12.4288 12.8575 12.8575 30.2682 30.2682 k = 0.4154 0.5000 0.4154 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2411 -8.2411 -7.2766 -7.2766 -7.1719 -7.1719 -7.1673 -7.1673 3.7123 3.7123 8.0853 8.0853 9.0430 9.0430 9.6247 9.6247 9.9332 9.9332 11.5088 11.5088 12.6036 12.6036 13.0755 13.0755 29.9984 29.9984 k = 0.4077 0.5000 0.4077 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2411 -8.2411 -7.2757 -7.2757 -7.1732 -7.1732 -7.1678 -7.1678 3.6698 3.6698 7.9296 7.9296 9.0109 9.0109 9.6470 9.6470 9.9625 9.9625 11.5502 11.5502 12.7851 12.7851 13.2991 13.2991 29.7218 29.7218 k = 0.4000 0.5000 0.4000 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2410 -8.2410 -7.2747 -7.2747 -7.1745 -7.1745 -7.1682 -7.1682 3.6238 3.6238 7.7744 7.7744 8.9823 8.9823 9.6747 9.6747 9.9953 9.9953 11.5941 11.5941 12.9725 12.9725 13.5275 13.5275 29.4400 29.4400 k = 0.3923 0.5000 0.3923 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2410 -8.2410 -7.2736 -7.2736 -7.1759 -7.1759 -7.1687 -7.1687 3.5745 3.5745 7.6202 7.6202 8.9583 8.9583 9.7073 9.7073 10.0313 10.0313 11.6407 11.6407 13.1652 13.1652 13.7603 13.7603 29.1544 29.1544 k = 0.3846 0.5000 0.3846 ( 1582 PWs) bands (ev): -8.2415 -8.2415 -8.2409 -8.2409 -7.2724 -7.2724 -7.1774 -7.1774 -7.1693 -7.1693 3.5220 3.5220 7.4676 7.4676 8.9395 8.9395 9.7442 9.7442 10.0706 10.0706 11.6902 11.6902 13.3627 13.3627 13.9969 13.9969 28.8661 28.8661 k = 0.3769 0.5000 0.3769 ( 1578 PWs) bands (ev): -8.2416 -8.2416 -8.2409 -8.2409 -7.2712 -7.2712 -7.1790 -7.1790 -7.1698 -7.1698 3.4664 3.4664 7.3167 7.3167 8.9263 8.9263 9.7850 9.7850 10.1130 10.1130 11.7426 11.7426 13.5646 13.5646 14.2369 14.2369 28.5760 28.5760 k = 0.3692 0.5000 0.3692 ( 1582 PWs) bands (ev): -8.2416 -8.2416 -8.2408 -8.2408 -7.2699 -7.2699 -7.1806 -7.1806 -7.1704 -7.1704 3.4080 3.4080 7.1679 7.1679 8.9192 8.9192 9.8296 9.8296 10.1585 10.1585 11.7980 11.7980 13.7704 13.7704 14.4802 14.4802 28.2849 28.2849 k = 0.3615 0.5000 0.3615 ( 1582 PWs) bands (ev): -8.2417 -8.2417 -8.2408 -8.2408 -7.2686 -7.2686 -7.1823 -7.1823 -7.1710 -7.1710 3.3469 3.3469 7.0213 7.0213 8.9183 8.9183 9.8776 9.8776 10.2070 10.2070 11.8563 11.8563 13.9797 13.9797 14.7264 14.7264 27.9937 27.9937 k = 0.3538 0.5000 0.3538 ( 1578 PWs) bands (ev): -8.2418 -8.2418 -8.2407 -8.2407 -7.2672 -7.2672 -7.1840 -7.1840 -7.1717 -7.1717 3.2834 3.2834 6.8772 6.8772 8.9237 8.9237 9.9291 9.9291 10.2584 10.2584 11.9176 11.9176 14.1923 14.1923 14.9752 14.9752 27.7028 27.7028 k = 0.3462 0.5000 0.3462 ( 1578 PWs) bands (ev): -8.2419 -8.2419 -8.2406 -8.2406 -7.2658 -7.2658 -7.1858 -7.1858 -7.1724 -7.1724 3.2177 3.2177 6.7356 6.7356 8.9355 8.9355 9.9839 9.9839 10.3129 10.3129 11.9820 11.9820 14.4078 14.4078 15.2265 15.2265 27.4129 27.4129 k = 0.3385 0.5000 0.3385 ( 1578 PWs) bands (ev): -8.2420 -8.2420 -8.2405 -8.2405 -7.2643 -7.2643 -7.1876 -7.1876 -7.1730 -7.1730 3.1499 3.1499 6.5967 6.5967 8.9535 8.9535 10.0418 10.0418 10.3702 10.3702 12.0493 12.0493 14.6258 14.6258 15.4800 15.4800 27.1245 27.1245 k = 0.3308 0.5000 0.3308 ( 1578 PWs) bands (ev): -8.2421 -8.2421 -8.2404 -8.2404 -7.2628 -7.2628 -7.1894 -7.1894 -7.1738 -7.1738 3.0805 3.0805 6.4606 6.4606 8.9779 8.9779 10.1029 10.1029 10.4305 10.4305 12.1197 12.1197 14.8459 14.8459 15.7354 15.7354 26.8381 26.8381 k = 0.3231 0.5000 0.3231 ( 1566 PWs) bands (ev): -8.2423 -8.2423 -8.2403 -8.2403 -7.2613 -7.2613 -7.1912 -7.1912 -7.1745 -7.1745 3.0095 3.0095 6.3272 6.3272 9.0084 9.0084 10.1670 10.1670 10.4937 10.4937 12.1930 12.1930 15.0679 15.0679 15.9926 15.9926 26.5543 26.5543 k = 0.3154 0.5000 0.3154 ( 1566 PWs) bands (ev): -8.2425 -8.2425 -8.2402 -8.2402 -7.2598 -7.2598 -7.1930 -7.1930 -7.1752 -7.1752 2.9373 2.9373 6.1968 6.1968 9.0451 9.0451 10.2342 10.2342 10.5597 10.5597 12.2692 12.2692 15.2911 15.2911 16.2512 16.2512 26.2736 26.2736 k = 0.3077 0.5000 0.3077 ( 1564 PWs) bands (ev): -8.2427 -8.2427 -8.2401 -8.2401 -7.2582 -7.2582 -7.1948 -7.1948 -7.1760 -7.1760 2.8641 2.8641 6.0693 6.0693 9.0876 9.0876 10.3044 10.3044 10.6287 10.6287 12.3484 12.3484 15.5153 15.5153 16.5109 16.5109 25.9965 25.9965 k = 0.3000 0.5000 0.3000 ( 1564 PWs) bands (ev): -8.2429 -8.2429 -8.2400 -8.2400 -7.2567 -7.2567 -7.1966 -7.1966 -7.1768 -7.1768 2.7901 2.7901 5.9448 5.9448 9.1360 9.1360 10.3774 10.3774 10.7006 10.7006 12.4305 12.4305 15.7398 15.7398 16.7713 16.7713 25.7236 25.7236 k = 0.2923 0.5000 0.2923 ( 1564 PWs) bands (ev): -8.2432 -8.2432 -8.2399 -8.2399 -7.2551 -7.2551 -7.1984 -7.1984 -7.1775 -7.1775 2.7155 2.7155 5.8233 5.8233 9.1900 9.1900 10.4534 10.4534 10.7753 10.7753 12.5154 12.5154 15.9640 15.9640 17.0321 17.0321 25.4556 25.4556 k = 0.2846 0.5000 0.2846 ( 1560 PWs) bands (ev): -8.2435 -8.2435 -8.2397 -8.2397 -7.2536 -7.2536 -7.2002 -7.2002 -7.1783 -7.1783 2.6407 2.6407 5.7049 5.7049 9.2495 9.2495 10.5321 10.5321 10.8530 10.8530 12.6032 12.6032 16.1873 16.1873 17.2927 17.2927 25.1931 25.1931 k = 0.2769 0.5000 0.2769 ( 1564 PWs) bands (ev): -8.2438 -8.2438 -8.2396 -8.2396 -7.2521 -7.2521 -7.2018 -7.2018 -7.1791 -7.1791 2.5657 2.5657 5.5895 5.5895 9.3144 9.3144 10.6137 10.6137 10.9336 10.9336 12.6938 12.6938 16.4089 16.4089 17.5525 17.5525 24.9369 24.9369 k = 0.2692 0.5000 0.2692 ( 1564 PWs) bands (ev): -8.2442 -8.2442 -8.2394 -8.2394 -7.2506 -7.2506 -7.2035 -7.2035 -7.1799 -7.1799 2.4909 2.4909 5.4773 5.4773 9.3845 9.3845 10.6979 10.6979 11.0171 11.0171 12.7871 12.7871 16.6276 16.6276 17.8108 17.8108 24.6879 24.6879 k = 0.2615 0.5000 0.2615 ( 1572 PWs) bands (ev): -8.2445 -8.2445 -8.2393 -8.2393 -7.2491 -7.2491 -7.2050 -7.2050 -7.1807 -7.1807 2.4163 2.4163 5.3682 5.3682 9.4596 9.4596 10.7848 10.7848 11.1035 11.1035 12.8831 12.8831 16.8424 16.8424 18.0667 18.0667 24.4470 24.4470 k = 0.2538 0.5000 0.2538 ( 1568 PWs) bands (ev): -8.2449 -8.2449 -8.2391 -8.2391 -7.2478 -7.2478 -7.2065 -7.2065 -7.1815 -7.1815 2.3423 2.3423 5.2622 5.2622 9.5397 9.5397 10.8742 10.8742 11.1929 11.1929 12.9818 12.9818 17.0519 17.0519 18.3189 18.3189 24.2154 24.2154 k = 0.2462 0.5000 0.2462 ( 1568 PWs) bands (ev): -8.2453 -8.2453 -8.2389 -8.2389 -7.2465 -7.2465 -7.2078 -7.2078 -7.1823 -7.1823 2.2689 2.2689 5.1593 5.1593 9.6245 9.6245 10.9662 10.9662 11.2853 11.2853 13.0830 13.0830 17.2542 17.2542 18.5660 18.5660 23.9938 23.9938 k = 0.2385 0.5000 0.2385 ( 1568 PWs) bands (ev): -8.2458 -8.2458 -8.2387 -8.2387 -7.2453 -7.2453 -7.2090 -7.2090 -7.1831 -7.1831 2.1964 2.1964 5.0597 5.0597 9.7139 9.7139 11.0605 11.0605 11.3807 11.3807 13.1868 13.1868 17.4474 17.4474 18.8061 18.8061 23.7824 23.7824 k = 0.2308 0.5000 0.2308 ( 1570 PWs) bands (ev): -8.2462 -8.2462 -8.2386 -8.2386 -7.2443 -7.2443 -7.2101 -7.2101 -7.1839 -7.1839 2.1249 2.1249 4.9632 4.9632 9.8078 9.8078 11.1571 11.1571 11.4792 11.4792 13.2931 13.2931 17.6290 17.6290 19.0369 19.0369 23.5797 23.5797 k = 0.2231 0.5000 0.2231 ( 1562 PWs) bands (ev): -8.2467 -8.2467 -8.2384 -8.2384 -7.2434 -7.2434 -7.2110 -7.2110 -7.1847 -7.1847 2.0545 2.0545 4.8699 4.8699 9.9060 9.9060 11.2559 11.2559 11.5808 11.5808 13.4018 13.4018 17.7961 17.7961 19.2551 19.2551 23.3792 23.3792 k = 0.2154 0.5000 0.2154 ( 1562 PWs) bands (ev): -8.2472 -8.2472 -8.2382 -8.2382 -7.2427 -7.2427 -7.2117 -7.2117 -7.1855 -7.1855 1.9854 1.9854 4.7797 4.7797 10.0085 10.0085 11.3567 11.3567 11.6855 11.6855 13.5128 13.5128 17.9454 17.9454 19.4569 19.4569 23.1703 23.1703 k = 0.2077 0.5000 0.2077 ( 1562 PWs) bands (ev): -8.2477 -8.2477 -8.2380 -8.2380 -7.2421 -7.2421 -7.2121 -7.2121 -7.1862 -7.1862 1.9177 1.9177 4.6928 4.6928 10.1150 10.1150 11.4594 11.4594 11.7934 11.7934 13.6261 13.6261 18.0733 18.0733 19.6375 19.6375 22.9495 22.9495 k = 0.2000 0.5000 0.2000 ( 1572 PWs) bands (ev): -8.2483 -8.2483 -8.2378 -8.2378 -7.2418 -7.2418 -7.2124 -7.2124 -7.1870 -7.1870 1.8516 1.8516 4.6090 4.6090 10.2256 10.2256 11.5640 11.5640 11.9045 11.9045 13.7415 13.7415 18.1763 18.1763 19.7913 19.7913 22.7221 22.7221 k = 0.1923 0.5000 0.1923 ( 1572 PWs) bands (ev): -8.2488 -8.2488 -8.2376 -8.2376 -7.2417 -7.2417 -7.2124 -7.2124 -7.1877 -7.1877 1.7871 1.7871 4.5285 4.5285 10.3399 10.3399 11.6701 11.6701 12.0189 12.0189 13.8589 13.8589 18.2510 18.2510 19.9122 19.9122 22.4932 22.4932 k = 0.1846 0.5000 0.1846 ( 1572 PWs) bands (ev): -8.2494 -8.2494 -8.2374 -8.2374 -7.2417 -7.2417 -7.2122 -7.2122 -7.1884 -7.1884 1.7244 1.7244 4.4511 4.4511 10.4580 10.4580 11.7776 11.7776 12.1366 12.1366 13.9783 13.9783 18.2950 18.2950 19.9946 19.9946 22.2654 22.2654 k = 0.1769 0.5000 0.1769 ( 1572 PWs) bands (ev): -8.2499 -8.2499 -8.2372 -8.2372 -7.2419 -7.2419 -7.2119 -7.2119 -7.1891 -7.1891 1.6636 1.6636 4.3770 4.3770 10.5797 10.5797 11.8864 11.8864 12.2576 12.2576 14.0995 14.0995 18.3070 18.3070 20.0348 20.0348 22.0399 22.0399 k = 0.1692 0.5000 0.1692 ( 1568 PWs) bands (ev): -8.2505 -8.2505 -8.2370 -8.2370 -7.2423 -7.2423 -7.2113 -7.2113 -7.1898 -7.1898 1.6047 1.6047 4.3060 4.3060 10.7049 10.7049 11.9963 11.9963 12.3820 12.3820 14.2223 14.2223 18.2872 18.2872 20.0315 20.0315 21.8175 21.8175 k = 0.1615 0.5000 0.1615 ( 1568 PWs) bands (ev): -8.2510 -8.2510 -8.2368 -8.2368 -7.2428 -7.2428 -7.2106 -7.2106 -7.1904 -7.1904 1.5479 1.5479 4.2382 4.2382 10.8333 10.8333 12.1071 12.1071 12.5098 12.5098 14.3467 14.3467 18.2372 18.2372 19.9867 19.9867 21.5987 21.5987 k = 0.1538 0.5000 0.1538 ( 1576 PWs) bands (ev): -8.2516 -8.2516 -8.2366 -8.2366 -7.2434 -7.2434 -7.2099 -7.2099 -7.1910 -7.1910 1.4932 1.4932 4.1736 4.1736 10.9650 10.9650 12.2185 12.2185 12.6409 12.6409 14.4723 14.4723 18.1599 18.1599 19.9051 19.9051 21.3838 21.3838 k = 0.1462 0.5000 0.1462 ( 1584 PWs) bands (ev): -8.2522 -8.2522 -8.2364 -8.2364 -7.2440 -7.2440 -7.2090 -7.2090 -7.1916 -7.1916 1.4407 1.4407 4.1122 4.1122 11.0997 11.0997 12.3303 12.3303 12.7753 12.7753 14.5990 14.5990 18.0586 18.0586 19.7925 19.7925 21.1734 21.1734 k = 0.1385 0.5000 0.1385 ( 1584 PWs) bands (ev): -8.2527 -8.2527 -8.2362 -8.2362 -7.2447 -7.2447 -7.2081 -7.2081 -7.1922 -7.1922 1.3905 1.3905 4.0540 4.0540 11.2373 11.2373 12.4424 12.4424 12.9132 12.9132 14.7264 14.7264 17.9371 17.9371 19.6550 19.6550 20.9677 20.9677 k = 0.1308 0.5000 0.1308 ( 1584 PWs) bands (ev): -8.2533 -8.2533 -8.2360 -8.2360 -7.2455 -7.2455 -7.2072 -7.2072 -7.1927 -7.1927 1.3427 1.3427 3.9990 3.9990 11.3775 11.3775 12.5544 12.5544 13.0542 13.0542 14.8544 14.8544 17.7990 17.7990 19.4982 19.4982 20.7671 20.7671 k = 0.1231 0.5000 0.1231 ( 1580 PWs) bands (ev): -8.2538 -8.2538 -8.2358 -8.2358 -7.2462 -7.2462 -7.2063 -7.2063 -7.1932 -7.1932 1.2972 1.2972 3.9471 3.9471 11.5202 11.5202 12.6661 12.6661 13.1986 13.1986 14.9825 14.9825 17.6475 17.6475 19.3267 19.3267 20.5721 20.5721 k = 0.1154 0.5000 0.1154 ( 1584 PWs) bands (ev): -8.2543 -8.2543 -8.2356 -8.2356 -7.2469 -7.2469 -7.2053 -7.2053 -7.1937 -7.1937 1.2543 1.2543 3.8984 3.8984 11.6650 11.6650 12.7772 12.7772 13.3460 13.3460 15.1103 15.1103 17.4856 17.4856 19.1443 19.1443 20.3831 20.3831 k = 0.1077 0.5000 0.1077 ( 1584 PWs) bands (ev): -8.2548 -8.2548 -8.2355 -8.2355 -7.2476 -7.2476 -7.2044 -7.2044 -7.1941 -7.1941 1.2139 1.2139 3.8529 3.8529 11.8118 11.8118 12.8874 12.8874 13.4965 13.4965 15.2373 15.2373 17.3157 17.3157 18.9540 18.9540 20.2007 20.2007 k = 0.1000 0.5000 0.1000 ( 1576 PWs) bands (ev): -8.2553 -8.2553 -8.2353 -8.2353 -7.2483 -7.2483 -7.2035 -7.2035 -7.1945 -7.1945 1.1760 1.1760 3.8106 3.8106 11.9600 11.9600 12.9964 12.9964 13.6499 13.6499 15.3628 15.3628 17.1401 17.1401 18.7582 18.7582 20.0254 20.0254 k = 0.0923 0.5000 0.0923 ( 1578 PWs) bands (ev): -8.2557 -8.2557 -8.2351 -8.2351 -7.2490 -7.2490 -7.2027 -7.2027 -7.1949 -7.1949 1.1408 1.1408 3.7714 3.7714 12.1092 12.1092 13.1039 13.1039 13.8061 13.8061 15.4859 15.4859 16.9607 16.9607 18.5587 18.5587 19.8579 19.8579 k = 0.0846 0.5000 0.0846 ( 1578 PWs) bands (ev): -8.2562 -8.2562 -8.2350 -8.2350 -7.2496 -7.2496 -7.2019 -7.2019 -7.1953 -7.1953 1.1083 1.1083 3.7353 3.7353 12.2588 12.2588 13.2095 13.2095 13.9648 13.9648 15.6053 15.6053 16.7798 16.7798 18.3572 18.3572 19.6987 19.6987 k = 0.0769 0.5000 0.0769 ( 1578 PWs) bands (ev): -8.2566 -8.2566 -8.2349 -8.2349 -7.2502 -7.2502 -7.2011 -7.2011 -7.1956 -7.1956 1.0784 1.0784 3.7024 3.7024 12.4078 12.4078 13.3131 13.3131 14.1258 14.1258 15.7192 15.7192 16.5996 16.5996 18.1549 18.1549 19.5488 19.5488 k = 0.0692 0.5000 0.0692 ( 1578 PWs) bands (ev): -8.2569 -8.2569 -8.2348 -8.2348 -7.2507 -7.2507 -7.2004 -7.2004 -7.1959 -7.1959 1.0513 1.0513 3.6727 3.6727 12.5553 12.5553 13.4146 13.4146 14.2886 14.2886 15.8236 15.8236 16.4244 16.4244 17.9531 17.9531 19.4088 19.4088 k = 0.0615 0.5000 0.0615 ( 1582 PWs) bands (ev): -8.2573 -8.2573 -8.2346 -8.2346 -7.2512 -7.2512 -7.1997 -7.1997 -7.1961 -7.1961 1.0270 1.0270 3.6461 3.6461 12.6996 12.6996 13.5139 13.5139 14.4525 14.4525 15.9060 15.9060 16.2668 16.2668 17.7530 17.7530 19.2797 19.2797 k = 0.0538 0.5000 0.0538 ( 1574 PWs) bands (ev): -8.2576 -8.2576 -8.2346 -8.2346 -7.2517 -7.2517 -7.1992 -7.1992 -7.1964 -7.1964 1.0054 1.0054 3.6226 3.6226 12.8386 12.8386 13.6113 13.6113 14.6167 14.6167 15.9157 15.9157 16.1777 16.1777 17.5561 17.5561 19.1625 19.1625 k = 0.0462 0.5000 0.0462 ( 1578 PWs) bands (ev): -8.2578 -8.2578 -8.2345 -8.2345 -7.2520 -7.2520 -7.1987 -7.1987 -7.1966 -7.1966 0.9867 0.9867 3.6023 3.6023 12.9697 12.9697 13.7075 13.7075 14.7790 14.7790 15.8089 15.8089 16.2013 16.2013 17.3644 17.3644 19.0581 19.0581 k = 0.0385 0.5000 0.0385 ( 1578 PWs) bands (ev): -8.2581 -8.2581 -8.2344 -8.2344 -7.2524 -7.2524 -7.1982 -7.1982 -7.1967 -7.1967 0.9708 0.9708 3.5851 3.5851 13.0894 13.0894 13.8029 13.8029 14.9355 14.9355 15.6661 15.6661 16.2588 16.2588 17.1809 17.1809 18.9675 18.9675 k = 0.0308 0.5000 0.0308 ( 1578 PWs) bands (ev): -8.2583 -8.2583 -8.2343 -8.2343 -7.2526 -7.2526 -7.1979 -7.1979 -7.1969 -7.1969 0.9578 0.9578 3.5710 3.5710 13.1936 13.1936 13.8975 13.8975 15.0744 15.0744 15.5360 15.5360 16.3099 16.3099 17.0110 17.0110 18.8917 18.8917 k = 0.0231 0.5000 0.0231 ( 1578 PWs) bands (ev): -8.2584 -8.2584 -8.2343 -8.2343 -7.2528 -7.2528 -7.1976 -7.1976 -7.1970 -7.1970 0.9477 0.9477 3.5601 3.5601 13.2785 13.2785 13.9892 13.9892 15.1552 15.1552 15.4672 15.4672 16.3394 16.3394 16.8649 16.8649 18.8317 18.8317 k = 0.0154 0.5000 0.0154 ( 1578 PWs) bands (ev): -8.2585 -8.2585 -8.2343 -8.2343 -7.2530 -7.2530 -7.1974 -7.1974 -7.1970 -7.1970 0.9404 0.9404 3.5523 3.5523 13.3410 13.3410 14.0720 14.0720 15.1301 15.1301 15.5100 15.5100 16.3364 16.3364 16.7585 16.7585 18.7882 18.7882 k = 0.0077 0.5000 0.0077 ( 1578 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1973 -7.1973 -7.1971 -7.1971 0.9361 0.9361 3.5476 3.5476 13.3791 13.3791 14.1332 14.1332 15.0722 15.0722 15.5879 15.5879 16.3062 16.3062 16.7025 16.7025 18.7618 18.7618 k = 0.0000 0.5000-0.0000 ( 1542 PWs) bands (ev): -8.2586 -8.2586 -8.2342 -8.2342 -7.2531 -7.2531 -7.1972 -7.1972 -7.1971 -7.1971 0.9346 0.9346 3.5460 3.5460 13.3919 13.3919 14.1565 14.1565 15.0470 15.0470 15.6231 15.6231 16.2868 16.2868 16.6869 16.6869 18.7530 18.7530 k = 0.5000 0.5000-0.0000 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2521 -7.2521 -7.2228 -7.2228 -7.1567 -7.1567 2.8355 2.8355 6.7196 6.7196 6.8813 6.8813 6.9658 6.9658 14.6853 14.6853 18.4623 18.4623 18.9868 18.9868 19.1540 19.1540 20.9766 20.9766 k = 0.5000 0.5000 0.0109 ( 1596 PWs) bands (ev): -8.2462 -8.2462 -8.2420 -8.2420 -7.2521 -7.2521 -7.2228 -7.2228 -7.1568 -7.1568 2.8365 2.8365 6.7213 6.7213 6.8830 6.8830 6.9672 6.9672 14.6749 14.6749 18.4452 18.4452 18.9638 18.9638 19.1308 19.1308 20.9905 20.9905 k = 0.5000 0.5000 0.0217 ( 1596 PWs) bands (ev): -8.2461 -8.2461 -8.2420 -8.2420 -7.2521 -7.2521 -7.2226 -7.2226 -7.1568 -7.1568 2.8393 2.8393 6.7264 6.7264 6.8882 6.8882 6.9715 6.9715 14.6439 14.6439 18.3947 18.3947 18.8970 18.8970 19.0632 19.0632 21.0316 21.0316 k = 0.5000 0.5000 0.0326 ( 1596 PWs) bands (ev): -8.2461 -8.2461 -8.2420 -8.2420 -7.2523 -7.2523 -7.2223 -7.2223 -7.1569 -7.1569 2.8441 2.8441 6.7350 6.7350 6.8968 6.8968 6.9786 6.9786 14.5931 14.5931 18.3133 18.3133 18.7921 18.7921 18.9574 18.9574 21.0993 21.0993 k = 0.5000 0.5000 0.0435 ( 1604 PWs) bands (ev): -8.2460 -8.2460 -8.2420 -8.2420 -7.2524 -7.2524 -7.2219 -7.2219 -7.1571 -7.1571 2.8507 2.8507 6.7469 6.7469 6.9089 6.9089 6.9886 6.9886 14.5239 14.5239 18.2046 18.2046 18.6565 18.6565 18.8209 18.8209 21.1920 21.1920 k = 0.5000 0.5000 0.0543 ( 1596 PWs) bands (ev): -8.2459 -8.2459 -8.2420 -8.2420 -7.2526 -7.2526 -7.2214 -7.2214 -7.1573 -7.1573 2.8592 2.8592 6.7623 6.7623 6.9244 6.9244 7.0014 7.0014 14.4377 14.4377 18.0725 18.0725 18.4973 18.4973 18.6606 18.6606 21.3081 21.3081 k = 0.5000 0.5000 0.0652 ( 1596 PWs) bands (ev): -8.2457 -8.2457 -8.2420 -8.2420 -7.2529 -7.2529 -7.2208 -7.2208 -7.1576 -7.1576 2.8695 2.8695 6.7810 6.7810 6.9432 6.9432 7.0172 7.0172 14.3365 14.3365 17.9211 17.9211 18.3207 18.3207 18.4828 18.4828 21.4460 21.4460 k = 0.5000 0.5000 0.0761 ( 1596 PWs) bands (ev): -8.2456 -8.2456 -8.2419 -8.2419 -7.2532 -7.2532 -7.2201 -7.2201 -7.1579 -7.1579 2.8817 2.8817 6.8031 6.8031 6.9655 6.9655 7.0358 7.0358 14.2221 14.2221 17.7542 17.7542 18.1313 18.1313 18.2919 18.2919 21.6036 21.6036 k = 0.5000 0.5000 0.0870 ( 1596 PWs) bands (ev): -8.2454 -8.2454 -8.2419 -8.2419 -7.2535 -7.2535 -7.2192 -7.2192 -7.1582 -7.1582 2.8957 2.8957 6.8286 6.8286 6.9911 6.9911 7.0573 7.0573 14.0963 14.0963 17.5749 17.5749 17.9328 17.9328 18.0915 18.0915 21.7791 21.7791 k = 0.5000 0.5000 0.0978 ( 1600 PWs) bands (ev): -8.2452 -8.2452 -8.2419 -8.2419 -7.2539 -7.2539 -7.2183 -7.2183 -7.1585 -7.1585 2.9115 2.9115 6.8574 6.8574 7.0200 7.0200 7.0818 7.0818 13.9609 13.9609 17.3861 17.3861 17.7278 17.7278 17.8842 17.8842 21.9709 21.9709 k = 0.5000 0.5000 0.1087 ( 1600 PWs) bands (ev): -8.2450 -8.2450 -8.2419 -8.2419 -7.2544 -7.2544 -7.2173 -7.2173 -7.1589 -7.1589 2.9291 2.9291 6.8896 6.8896 7.0521 7.0521 7.1094 7.1094 13.8175 13.8175 17.1900 17.1900 17.5183 17.5183 17.6720 17.6720 22.1772 22.1772 k = 0.5000 0.5000 0.1196 ( 1584 PWs) bands (ev): -8.2447 -8.2447 -8.2418 -8.2418 -7.2549 -7.2549 -7.2161 -7.2161 -7.1593 -7.1593 2.9484 2.9484 6.9251 6.9251 7.0873 7.0873 7.1400 7.1400 13.6678 13.6678 16.9884 16.9884 17.3058 17.3058 17.4565 17.4565 22.3967 22.3967 k = 0.5000 0.5000 0.1304 ( 1584 PWs) bands (ev): -8.2445 -8.2445 -8.2418 -8.2418 -7.2554 -7.2554 -7.2149 -7.2149 -7.1597 -7.1597 2.9694 2.9694 6.9638 6.9638 7.1255 7.1255 7.1739 7.1739 13.5129 13.5129 16.7828 16.7828 17.0915 17.0915 17.2387 17.2387 22.6279 22.6279 k = 0.5000 0.5000 0.1413 ( 1584 PWs) bands (ev): -8.2442 -8.2442 -8.2417 -8.2417 -7.2560 -7.2560 -7.2136 -7.2136 -7.1601 -7.1601 2.9921 2.9921 7.0058 7.0058 7.1665 7.1665 7.2111 7.2111 13.3541 13.3541 16.5744 16.5744 16.8762 16.8762 17.0196 17.0196 22.8697 22.8697 k = 0.5000 0.5000 0.1522 ( 1576 PWs) bands (ev): -8.2440 -8.2440 -8.2417 -8.2417 -7.2567 -7.2567 -7.2121 -7.2121 -7.1605 -7.1605 3.0164 3.0164 7.0511 7.0511 7.2101 7.2101 7.2520 7.2520 13.1924 13.1924 16.3641 16.3641 16.6606 16.6606 16.7999 16.7999 23.1212 23.1212 k = 0.5000 0.5000 0.1630 ( 1576 PWs) bands (ev): -8.2438 -8.2438 -8.2417 -8.2417 -7.2574 -7.2574 -7.2106 -7.2106 -7.1609 -7.1609 3.0423 3.0423 7.0996 7.0996 7.2558 7.2558 7.2969 7.2969 13.0289 13.0289 16.1527 16.1527 16.4453 16.4453 16.5802 16.5802 23.3813 23.3813 k = 0.5000 0.5000 0.1739 ( 1576 PWs) bands (ev): -8.2435 -8.2435 -8.2416 -8.2416 -7.2581 -7.2581 -7.2090 -7.2090 -7.1614 -7.1614 3.0696 3.0696 7.1512 7.1512 7.3035 7.3035 7.3459 7.3459 12.8642 12.8642 15.9409 15.9409 16.2305 16.2305 16.3609 16.3609 23.6493 23.6493 k = 0.5000 0.5000 0.1848 ( 1576 PWs) bands (ev): -8.2433 -8.2433 -8.2416 -8.2416 -7.2589 -7.2589 -7.2074 -7.2074 -7.1618 -7.1618 3.0984 3.0984 7.2059 7.2059 7.3531 7.3531 7.3991 7.3991 12.6992 12.6992 15.7292 15.7292 16.0168 16.0168 16.1425 16.1425 23.9245 23.9245 k = 0.5000 0.5000 0.1957 ( 1580 PWs) bands (ev): -8.2430 -8.2430 -8.2416 -8.2416 -7.2598 -7.2598 -7.2057 -7.2057 -7.1621 -7.1621 3.1286 3.1286 7.2638 7.2638 7.4046 7.4046 7.4564 7.4564 12.5344 12.5344 15.5180 15.5180 15.8044 15.8044 15.9253 15.9253 24.2064 24.2064 k = 0.5000 0.5000 0.2065 ( 1580 PWs) bands (ev): -8.2428 -8.2428 -8.2415 -8.2415 -7.2607 -7.2607 -7.2039 -7.2039 -7.1625 -7.1625 3.1601 3.1601 7.3246 7.3246 7.4583 7.4583 7.5177 7.5177 12.3706 12.3706 15.3077 15.3077 15.5935 15.5935 15.7096 15.7096 24.4942 24.4942 k = 0.5000 0.5000 0.2174 ( 1580 PWs) bands (ev): -8.2426 -8.2426 -8.2415 -8.2415 -7.2616 -7.2616 -7.2020 -7.2020 -7.1628 -7.1628 3.1928 3.1928 7.3885 7.3885 7.5142 7.5142 7.5826 7.5826 12.2081 12.2081 15.0987 15.0987 15.3844 15.3844 15.4956 15.4956 24.7876 24.7876 k = 0.5000 0.5000 0.2283 ( 1588 PWs) bands (ev): -8.2424 -8.2424 -8.2415 -8.2415 -7.2626 -7.2626 -7.2001 -7.2001 -7.1632 -7.1632 3.2266 3.2266 7.4552 7.4552 7.5725 7.5725 7.6510 7.6510 12.0476 12.0476 14.8912 14.8912 15.1773 15.1773 15.2835 15.2835 25.0861 25.0861 k = 0.5000 0.5000 0.2391 ( 1596 PWs) bands (ev): -8.2422 -8.2422 -8.2415 -8.2415 -7.2636 -7.2636 -7.1982 -7.1982 -7.1635 -7.1635 3.2614 3.2614 7.5248 7.5248 7.6332 7.6332 7.7228 7.7228 11.8894 11.8894 14.6854 14.6854 14.9722 14.9722 15.0735 15.0735 25.3893 25.3893 k = 0.5000 0.5000 0.2500 ( 1596 PWs) bands (ev): -8.2421 -8.2421 -8.2414 -8.2414 -7.2646 -7.2646 -7.1962 -7.1962 -7.1637 -7.1637 3.2971 3.2971 7.5971 7.5971 7.6965 7.6965 7.7979 7.7979 11.7340 11.7340 14.4817 14.4817 14.7694 14.7694 14.8657 14.8657 25.6969 25.6969 k = 0.5000 0.5000 0.2609 ( 1596 PWs) bands (ev): -8.2419 -8.2419 -8.2414 -8.2414 -7.2657 -7.2657 -7.1942 -7.1942 -7.1640 -7.1640 3.3335 3.3335 7.6721 7.6721 7.7622 7.7622 7.8762 7.8762 11.5818 11.5818 14.2802 14.2802 14.5691 14.5691 14.6604 14.6604 26.0084 26.0084 k = 0.5000 0.5000 0.2717 ( 1592 PWs) bands (ev): -8.2418 -8.2418 -8.2414 -8.2414 -7.2667 -7.2667 -7.1922 -7.1922 -7.1642 -7.1642 3.3706 3.3706 7.7497 7.7497 7.8304 7.8304 7.9576 7.9576 11.4331 11.4331 14.0811 14.0811 14.3713 14.3713 14.4576 14.4576 26.3236 26.3236 k = 0.5000 0.5000 0.2826 ( 1592 PWs) bands (ev): -8.2417 -8.2417 -8.2414 -8.2414 -7.2678 -7.2678 -7.1902 -7.1902 -7.1644 -7.1644 3.4082 3.4082 7.8298 7.8298 7.9011 7.9011 8.0420 8.0420 11.2884 11.2884 13.8845 13.8845 14.1762 14.1762 14.2576 14.2576 26.6420 26.6420 k = 0.5000 0.5000 0.2935 ( 1592 PWs) bands (ev): -8.2416 -8.2416 -8.2414 -8.2414 -7.2689 -7.2689 -7.1882 -7.1882 -7.1645 -7.1645 3.4462 3.4462 7.9121 7.9121 7.9741 7.9741 8.1293 8.1293 11.1480 11.1480 13.6907 13.6907 13.9840 13.9840 14.0604 14.0604 26.9634 26.9634 k = 0.5000 0.5000 0.3043 ( 1580 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2700 -7.2700 -7.1862 -7.1862 -7.1647 -7.1647 3.4842 3.4842 7.9965 7.9965 8.0495 8.0495 8.2195 8.2195 11.0123 11.0123 13.4999 13.4999 13.7949 13.7949 13.8662 13.8662 27.2875 27.2875 k = 0.5000 0.5000 0.3152 ( 1572 PWs) bands (ev): -8.2414 -8.2414 -8.2414 -8.2414 -7.2710 -7.2710 -7.1843 -7.1843 -7.1648 -7.1648 3.5223 3.5223 8.0829 8.0829 8.1270 8.1270 8.3124 8.3124 10.8817 10.8817 13.3121 13.3121 13.6089 13.6089 13.6752 13.6752 27.6137 27.6137 k = 0.5000 0.5000 0.3261 ( 1572 PWs) bands (ev): -8.2414 -8.2414 -8.2414 -8.2414 -7.2721 -7.2721 -7.1824 -7.1824 -7.1649 -7.1649 3.5601 3.5601 8.1710 8.1710 8.2066 8.2066 8.4080 8.4080 10.7565 10.7565 13.1276 13.1276 13.4264 13.4264 13.4876 13.4876 27.9418 27.9418 k = 0.5000 0.5000 0.3370 ( 1572 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2731 -7.2731 -7.1805 -7.1805 -7.1649 -7.1649 3.5975 3.5975 8.2605 8.2605 8.2881 8.2881 8.5061 8.5061 10.6372 10.6372 12.9466 12.9466 13.2475 13.2475 13.3036 13.3036 28.2712 28.2712 k = 0.5000 0.5000 0.3478 ( 1580 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2741 -7.2741 -7.1787 -7.1787 -7.1650 -7.1650 3.6341 3.6341 8.3510 8.3510 8.3713 8.3713 8.6066 8.6066 10.5243 10.5243 12.7693 12.7693 13.0725 13.0725 13.1234 13.1234 28.6015 28.6015 k = 0.5000 0.5000 0.3587 ( 1580 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2750 -7.2750 -7.1770 -7.1770 -7.1650 -7.1650 3.6699 3.6699 8.4420 8.4420 8.4558 8.4558 8.7093 8.7093 10.4182 10.4182 12.5959 12.5959 12.9017 12.9017 12.9474 12.9474 28.9318 28.9318 k = 0.5000 0.5000 0.3696 ( 1588 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2760 -7.2760 -7.1754 -7.1754 -7.1650 -7.1650 3.7045 3.7045 8.5331 8.5331 8.5414 8.5414 8.8139 8.8139 10.3194 10.3194 12.4266 12.4266 12.7355 12.7355 12.7759 12.7759 29.2613 29.2613 k = 0.5000 0.5000 0.3804 ( 1588 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2768 -7.2768 -7.1738 -7.1738 -7.1651 -7.1651 3.7377 3.7377 8.6235 8.6235 8.6277 8.6277 8.9202 8.9202 10.2285 10.2285 12.2617 12.2617 12.5745 12.5745 12.6096 12.6096 29.5888 29.5888 k = 0.5000 0.5000 0.3913 ( 1596 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2776 -7.2776 -7.1723 -7.1723 -7.1651 -7.1651 3.7692 3.7692 8.7122 8.7122 8.7140 8.7140 9.0278 9.0278 10.1462 10.1462 12.1016 12.1016 12.4190 12.4190 12.4489 12.4489 29.9128 29.9128 k = 0.5000 0.5000 0.4022 ( 1596 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2784 -7.2784 -7.1710 -7.1710 -7.1651 -7.1651 3.7988 3.7988 8.7982 8.7982 8.7998 8.7998 9.1362 9.1362 10.0732 10.0732 11.9468 11.9468 12.2700 12.2700 12.2946 12.2946 30.2311 30.2311 k = 0.5000 0.5000 0.4130 ( 1596 PWs) bands (ev): -8.2414 -8.2414 -8.2413 -8.2413 -7.2791 -7.2791 -7.1698 -7.1698 -7.1650 -7.1650 3.8261 3.8261 8.8800 8.8800 8.8840 8.8840 9.2448 9.2448 10.0104 10.0104 11.7978 11.7978 12.1283 12.1283 12.1479 12.1479 30.5403 30.5403 k = 0.5000 0.5000 0.4239 ( 1592 PWs) bands (ev): -8.2414 -8.2414 -8.2414 -8.2414 -7.2797 -7.2797 -7.1687 -7.1687 -7.1650 -7.1650 3.8510 3.8510 8.9559 8.9559 8.9656 8.9656 9.3526 9.3526 9.9587 9.9587 11.6554 11.6554 11.9951 11.9951 12.0100 12.0100 30.8357 30.8357 k = 0.5000 0.5000 0.4348 ( 1592 PWs) bands (ev): -8.2414 -8.2414 -8.2414 -8.2414 -7.2802 -7.2802 -7.1677 -7.1677 -7.1650 -7.1650 3.8731 3.8731 9.0239 9.0239 9.0432 9.0432 9.4584 9.4584 9.9186 9.9186 11.5207 11.5207 11.8719 11.8719 11.8825 11.8825 31.1104 31.1104 k = 0.5000 0.5000 0.4457 ( 1576 PWs) bands (ev): -8.2414 -8.2414 -8.2414 -8.2414 -7.2807 -7.2807 -7.1669 -7.1669 -7.1650 -7.1650 3.8923 3.8923 9.0820 9.0820 9.1150 9.1150 9.5602 9.5602 9.8907 9.8907 11.3953 11.3953 11.7606 11.7606 11.7676 11.7676 31.3552 31.3552 k = 0.5000 0.5000 0.4565 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2811 -7.2811 -7.1662 -7.1662 -7.1650 -7.1650 3.9083 3.9083 9.1289 9.1289 9.1788 9.1788 9.6554 9.6554 9.8742 9.8742 11.2815 11.2815 11.6636 11.6636 11.6677 11.6677 31.5602 31.5602 k = 0.5000 0.5000 0.4674 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2414 -8.2414 -7.2814 -7.2814 -7.1656 -7.1656 -7.1650 -7.1650 3.9209 3.9209 9.1638 9.1638 9.2324 9.2324 9.7398 9.7398 9.8673 9.8673 11.1831 11.1831 11.5835 11.5835 11.5856 11.5856 31.7181 31.7181 k = 0.5000 0.5000 0.4783 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2816 -7.2816 -7.1653 -7.1653 -7.1650 -7.1650 3.9301 3.9301 9.1874 9.1874 9.2731 9.2731 9.8081 9.8081 9.8666 9.8666 11.1052 11.1052 11.5233 11.5233 11.5241 11.5241 31.8275 31.8275 k = 0.5000 0.5000 0.4891 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2817 -7.2817 -7.1650 -7.1650 -7.1650 -7.1650 3.9356 3.9356 9.2007 9.2007 9.2986 9.2986 9.8533 9.8533 9.8683 9.8683 11.0543 11.0543 11.4858 11.4858 11.4860 11.4860 31.8910 31.8910 k = 0.5000 0.5000 0.5000 ( 1568 PWs) bands (ev): -8.2415 -8.2415 -8.2415 -8.2415 -7.2818 -7.2818 -7.1649 -7.1649 -7.1649 -7.1649 3.9374 3.9374 9.2050 9.2050 9.3073 9.3073 9.8693 9.8693 9.8693 9.8693 11.0365 11.0365 11.4730 11.4730 11.4730 11.4730 31.9117 31.9117 Writing output data file SnTe.save init_run : 0.16s CPU 0.25s WALL ( 1 calls) electrons : 39.59s CPU 40.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.59s CPU 40.63s 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 : 0.01s CPU 0.02s WALL ( 353 calls) cegterg : 36.59s CPU 37.33s WALL ( 435 calls) Called by sum_band: Called by *egterg: h_psi : 14.65s CPU 15.14s WALL ( 6732 calls) s_psi : 0.78s CPU 0.81s WALL ( 6732 calls) g_psi : 0.06s CPU 0.04s WALL ( 5944 calls) cdiaghg : 20.14s CPU 20.59s WALL ( 6297 calls) cegterg:over : 1.07s CPU 1.09s WALL ( 5944 calls) cegterg:upda : 0.89s CPU 0.83s WALL ( 5944 calls) cegterg:last : 0.37s CPU 0.39s WALL ( 1012 calls) cdiaghg:chol : 1.04s CPU 1.04s WALL ( 6297 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 6297 calls) cdiaghg:para : 1.15s CPU 1.22s WALL ( 12594 calls) Called by h_psi: h_psi:vloc : 12.86s CPU 13.33s WALL ( 6732 calls) h_psi:vnl : 1.75s CPU 1.78s WALL ( 6732 calls) add_vuspsi : 0.94s CPU 1.03s WALL ( 6732 calls) General routines calbec : 0.78s CPU 0.73s WALL ( 6732 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.20s CPU 12.67s WALL ( 345312 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.10s WALL ( 706 calls) Parallel routines fft_scatter : 6.36s CPU 6.67s WALL ( 345335 calls) PWSCF : 47.14s CPU 59.02s WALL This run was terminated on: 21:16:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=