Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57:38 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: ./CsSnBr3.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 85 23 3527 3527 519 Max 86 86 24 3530 3530 526 Sum 3061 3061 853 127027 127027 18805 bravais-lattice index = 14 lattice parameter (alat) = 10.9510 a.u. unit-cell volume = 1313.2785 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.950962 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 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= 215 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0046512 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0046512 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0046512 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0046512 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0046512 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0046512 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0046512 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0046512 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0046512 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0046512 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0046512 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0046512 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0046512 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0046512 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0046512 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0046512 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0046512 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0046512 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0046512 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0046512 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0046512 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0046512 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0046512 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0046512 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0046512 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0046512 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0046512 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046512 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046512 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0046512 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0046512 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0046512 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0046512 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0046512 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0046512 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0046512 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0046512 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0046512 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0046512 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0046512 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0046512 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0046512 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0046512 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0046512 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0046512 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0046512 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0046512 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0046512 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0046512 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0046512 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0046512 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0046512 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0046512 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0046512 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0046512 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0046512 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046512 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046512 k( 60) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0046512 k( 61) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0046512 k( 62) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0046512 k( 63) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0046512 k( 64) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0046512 k( 65) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0046512 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0046512 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0046512 k( 68) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0046512 k( 69) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0046512 k( 70) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0046512 k( 71) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0046512 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046512 k( 73) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0046512 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0046512 k( 75) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0046512 k( 76) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0046512 k( 77) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0046512 k( 78) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0046512 k( 79) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0046512 k( 80) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0046512 k( 81) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0046512 k( 82) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0046512 k( 83) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0046512 k( 84) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0046512 k( 85) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0046512 k( 86) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0046512 k( 87) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0046512 k( 88) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0046512 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0046512 k( 90) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0046512 k( 91) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0046512 k( 92) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0046512 k( 93) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0046512 k( 94) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0046512 k( 95) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0046512 k( 96) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0046512 k( 97) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0046512 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 100) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0046512 k( 101) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0046512 k( 102) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0046512 k( 103) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0046512 k( 104) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0046512 k( 105) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0046512 k( 106) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0046512 k( 107) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0046512 k( 108) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0046512 k( 109) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0046512 k( 110) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0046512 k( 111) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0046512 k( 112) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0046512 k( 113) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0046512 k( 114) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0046512 k( 115) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0046512 k( 116) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0046512 k( 117) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0046512 k( 118) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0046512 k( 119) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0046512 k( 120) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0046512 k( 121) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0046512 k( 122) = ( 0.2446809 0.2446808 0.2446808), wk = 0.0046512 k( 123) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0046512 k( 124) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0046512 k( 125) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0046512 k( 126) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0046512 k( 127) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0046512 k( 128) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0046512 k( 129) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0046512 k( 130) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0046512 k( 131) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0046512 k( 132) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0046512 k( 133) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0046512 k( 134) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0046512 k( 135) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0046512 k( 136) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0046512 k( 137) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0046512 k( 138) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0046512 k( 139) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0046512 k( 140) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0046512 k( 141) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0046512 k( 142) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0046512 k( 143) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0046512 k( 144) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0046512 k( 145) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0046512 k( 146) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 k( 148) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0046512 k( 149) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0046512 k( 150) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0046512 k( 151) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0046512 k( 152) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0046512 k( 153) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0046512 k( 154) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0046512 k( 155) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0046512 k( 156) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0046512 k( 157) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0046512 k( 158) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0046512 k( 159) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0046512 k( 160) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0046512 k( 161) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0046512 k( 162) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0046512 k( 163) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0046512 k( 164) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0046512 k( 165) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0046512 k( 166) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0046512 k( 167) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0046512 k( 168) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0046512 k( 169) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0046512 k( 170) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0046512 k( 171) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0046512 k( 172) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0046512 k( 173) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0046512 k( 174) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0046512 k( 175) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0046512 k( 176) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0046512 k( 177) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0046512 k( 178) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0046512 k( 179) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0046512 k( 180) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0046512 k( 181) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0046512 k( 182) = ( 0.0512821 0.5000000 0.0512820), wk = 0.0046512 k( 183) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0046512 k( 184) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0046512 k( 185) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0046512 k( 186) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046512 k( 187) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046512 k( 188) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0046512 k( 189) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0046512 k( 190) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0046512 k( 191) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0046512 k( 192) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0046512 k( 193) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0046512 k( 194) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0046512 k( 195) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0046512 k( 196) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0046512 k( 197) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0046512 k( 198) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0046512 k( 199) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0046512 k( 200) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0046512 k( 201) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0046512 k( 202) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0046512 k( 203) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0046512 k( 204) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0046512 k( 205) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0046512 k( 206) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0046512 k( 207) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0046512 k( 208) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0046512 k( 209) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0046512 k( 210) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0046512 k( 211) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0046512 k( 212) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0046512 k( 213) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0046512 k( 214) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0046512 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0046512 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0046512 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0046512 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0046512 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0046512 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0046512 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0046512 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0046512 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0046512 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0046512 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0046512 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0046512 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0046512 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0046512 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0046512 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0046512 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0046512 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0046512 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0046512 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0046512 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0046512 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0046512 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0046512 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0046512 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0046512 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0046512 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0046512 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046512 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046512 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0046512 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0046512 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0046512 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0046512 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0046512 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0046512 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0046512 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0046512 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0046512 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0046512 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0046512 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0046512 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0046512 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0046512 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0046512 k( 46) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0046512 k( 47) = ( 0.3035714 0.5000000 0.0000000), wk = 0.0046512 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0046512 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0046512 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0046512 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0046512 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0046512 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0046512 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0046512 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0046512 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0046512 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0046512 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046512 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046512 k( 60) = ( 0.4871795 0.4871795 0.0000000), wk = 0.0046512 k( 61) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0046512 k( 62) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0046512 k( 63) = ( 0.4487179 0.4487179 0.0000000), wk = 0.0046512 k( 64) = ( 0.4358974 0.4358974 0.0000000), wk = 0.0046512 k( 65) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0046512 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0046512 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0046512 k( 68) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0046512 k( 69) = ( 0.3717949 0.3717949 0.0000000), wk = 0.0046512 k( 70) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0046512 k( 71) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0046512 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046512 k( 73) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0046512 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0046512 k( 75) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0046512 k( 76) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0046512 k( 77) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0046512 k( 78) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0046512 k( 79) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0046512 k( 80) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0046512 k( 81) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0046512 k( 82) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0046512 k( 83) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0046512 k( 84) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0046512 k( 85) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0046512 k( 86) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0046512 k( 87) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0046512 k( 88) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0046512 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0046512 k( 90) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0046512 k( 91) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0046512 k( 92) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0046512 k( 93) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0046512 k( 94) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0046512 k( 95) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0046512 k( 96) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0046512 k( 97) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0046512 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046512 k( 100) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0046512 k( 101) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0046512 k( 102) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0046512 k( 103) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0046512 k( 104) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0046512 k( 105) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0046512 k( 106) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0046512 k( 107) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0046512 k( 108) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0046512 k( 109) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0046512 k( 110) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0046512 k( 111) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0046512 k( 112) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0046512 k( 113) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0046512 k( 114) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0046512 k( 115) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0046512 k( 116) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0046512 k( 117) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0046512 k( 118) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0046512 k( 119) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0046512 k( 120) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0046512 k( 121) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0046512 k( 122) = ( 0.2446809 0.2446809 0.2446809), wk = 0.0046512 k( 123) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0046512 k( 124) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0046512 k( 125) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0046512 k( 126) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0046512 k( 127) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0046512 k( 128) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0046512 k( 129) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0046512 k( 130) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0046512 k( 131) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0046512 k( 132) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0046512 k( 133) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0046512 k( 134) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0046512 k( 135) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0046512 k( 136) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0046512 k( 137) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0046512 k( 138) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0046512 k( 139) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0046512 k( 140) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0046512 k( 141) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0046512 k( 142) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0046512 k( 143) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0046512 k( 144) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0046512 k( 145) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0046512 k( 146) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 k( 148) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0046512 k( 149) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0046512 k( 150) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0046512 k( 151) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0046512 k( 152) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0046512 k( 153) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0046512 k( 154) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0046512 k( 155) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0046512 k( 156) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0046512 k( 157) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0046512 k( 158) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0046512 k( 159) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0046512 k( 160) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0046512 k( 161) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0046512 k( 162) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0046512 k( 163) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0046512 k( 164) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0046512 k( 165) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0046512 k( 166) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0046512 k( 167) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0046512 k( 168) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0046512 k( 169) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0046512 k( 170) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0046512 k( 171) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0046512 k( 172) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0046512 k( 173) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0046512 k( 174) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0046512 k( 175) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0046512 k( 176) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0046512 k( 177) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0046512 k( 178) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0046512 k( 179) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0046512 k( 180) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0046512 k( 181) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0046512 k( 182) = ( 0.0512821 0.5000000 0.0512821), wk = 0.0046512 k( 183) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0046512 k( 184) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0046512 k( 185) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0046512 k( 186) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046512 k( 187) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046512 k( 188) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0046512 k( 189) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0046512 k( 190) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0046512 k( 191) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0046512 k( 192) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0046512 k( 193) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0046512 k( 194) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0046512 k( 195) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0046512 k( 196) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0046512 k( 197) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0046512 k( 198) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0046512 k( 199) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0046512 k( 200) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0046512 k( 201) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0046512 k( 202) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0046512 k( 203) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0046512 k( 204) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0046512 k( 205) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0046512 k( 206) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0046512 k( 207) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0046512 k( 208) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0046512 k( 209) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0046512 k( 210) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0046512 k( 211) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0046512 k( 212) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0046512 k( 213) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0046512 k( 214) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0046512 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046512 Dense grid: 127027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 908, 52) NL pseudopotentials 0.96 Mb ( 454, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3529) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 908, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 138, 2, 52) The potential is recalculated from file : ./CsSnBr3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 6.0 secs Computing kpt #: 4 total cpu time spent up to now is 8.1 secs Computing kpt #: 5 total cpu time spent up to now is 9.6 secs Computing kpt #: 6 total cpu time spent up to now is 11.1 secs Computing kpt #: 7 total cpu time spent up to now is 12.6 secs Computing kpt #: 8 total cpu time spent up to now is 13.9 secs Computing kpt #: 9 total cpu time spent up to now is 15.4 secs Computing kpt #: 10 total cpu time spent up to now is 16.7 secs Computing kpt #: 11 total cpu time spent up to now is 17.9 secs Computing kpt #: 12 total cpu time spent up to now is 19.1 secs Computing kpt #: 13 total cpu time spent up to now is 20.2 secs Computing kpt #: 14 total cpu time spent up to now is 21.4 secs Computing kpt #: 15 total cpu time spent up to now is 22.5 secs Computing kpt #: 16 total cpu time spent up to now is 23.6 secs Computing kpt #: 17 total cpu time spent up to now is 24.8 secs Computing kpt #: 18 total cpu time spent up to now is 25.9 secs Computing kpt #: 19 total cpu time spent up to now is 27.1 secs Computing kpt #: 20 total cpu time spent up to now is 28.2 secs Computing kpt #: 21 total cpu time spent up to now is 29.4 secs Computing kpt #: 22 total cpu time spent up to now is 30.7 secs Computing kpt #: 23 total cpu time spent up to now is 31.9 secs Computing kpt #: 24 total cpu time spent up to now is 33.2 secs Computing kpt #: 25 total cpu time spent up to now is 34.7 secs Computing kpt #: 26 total cpu time spent up to now is 36.0 secs Computing kpt #: 27 total cpu time spent up to now is 37.6 secs Computing kpt #: 28 total cpu time spent up to now is 39.0 secs Computing kpt #: 29 total cpu time spent up to now is 40.1 secs Computing kpt #: 30 total cpu time spent up to now is 41.3 secs Computing kpt #: 31 total cpu time spent up to now is 42.7 secs Computing kpt #: 32 total cpu time spent up to now is 44.3 secs Computing kpt #: 33 total cpu time spent up to now is 45.5 secs Computing kpt #: 34 total cpu time spent up to now is 46.7 secs Computing kpt #: 35 total cpu time spent up to now is 47.9 secs Computing kpt #: 36 total cpu time spent up to now is 49.1 secs Computing kpt #: 37 total cpu time spent up to now is 50.3 secs Computing kpt #: 38 total cpu time spent up to now is 51.5 secs Computing kpt #: 39 total cpu time spent up to now is 52.7 secs Computing kpt #: 40 total cpu time spent up to now is 53.8 secs Computing kpt #: 41 total cpu time spent up to now is 54.9 secs Computing kpt #: 42 total cpu time spent up to now is 56.1 secs Computing kpt #: 43 total cpu time spent up to now is 57.1 secs Computing kpt #: 44 total cpu time spent up to now is 58.3 secs Computing kpt #: 45 total cpu time spent up to now is 59.5 secs Computing kpt #: 46 total cpu time spent up to now is 60.9 secs Computing kpt #: 47 total cpu time spent up to now is 62.4 secs Computing kpt #: 48 total cpu time spent up to now is 63.6 secs Computing kpt #: 49 total cpu time spent up to now is 65.0 secs Computing kpt #: 50 total cpu time spent up to now is 66.2 secs Computing kpt #: 51 total cpu time spent up to now is 67.4 secs Computing kpt #: 52 total cpu time spent up to now is 68.5 secs Computing kpt #: 53 total cpu time spent up to now is 69.7 secs Computing kpt #: 54 total cpu time spent up to now is 70.9 secs Computing kpt #: 55 total cpu time spent up to now is 72.1 secs Computing kpt #: 56 total cpu time spent up to now is 73.3 secs Computing kpt #: 57 total cpu time spent up to now is 74.4 secs Computing kpt #: 58 total cpu time spent up to now is 75.6 secs Computing kpt #: 59 total cpu time spent up to now is 76.8 secs Computing kpt #: 60 total cpu time spent up to now is 78.0 secs Computing kpt #: 61 total cpu time spent up to now is 79.1 secs Computing kpt #: 62 total cpu time spent up to now is 80.2 secs Computing kpt #: 63 total cpu time spent up to now is 81.4 secs Computing kpt #: 64 total cpu time spent up to now is 82.5 secs Computing kpt #: 65 total cpu time spent up to now is 83.7 secs Computing kpt #: 66 total cpu time spent up to now is 84.9 secs Computing kpt #: 67 total cpu time spent up to now is 86.0 secs Computing kpt #: 68 total cpu time spent up to now is 87.1 secs Computing kpt #: 69 total cpu time spent up to now is 88.2 secs Computing kpt #: 70 total cpu time spent up to now is 89.3 secs Computing kpt #: 71 total cpu time spent up to now is 90.4 secs Computing kpt #: 72 total cpu time spent up to now is 91.6 secs Computing kpt #: 73 total cpu time spent up to now is 92.7 secs Computing kpt #: 74 total cpu time spent up to now is 93.9 secs Computing kpt #: 75 total cpu time spent up to now is 95.0 secs Computing kpt #: 76 total cpu time spent up to now is 96.2 secs Computing kpt #: 77 total cpu time spent up to now is 97.4 secs Computing kpt #: 78 total cpu time spent up to now is 98.6 secs Computing kpt #: 79 total cpu time spent up to now is 100.7 secs Computing kpt #: 80 total cpu time spent up to now is 101.8 secs Computing kpt #: 81 total cpu time spent up to now is 103.0 secs Computing kpt #: 82 total cpu time spent up to now is 104.1 secs Computing kpt #: 83 total cpu time spent up to now is 105.3 secs Computing kpt #: 84 total cpu time spent up to now is 106.5 secs Computing kpt #: 85 total cpu time spent up to now is 107.7 secs Computing kpt #: 86 total cpu time spent up to now is 108.9 secs Computing kpt #: 87 total cpu time spent up to now is 110.1 secs Computing kpt #: 88 total cpu time spent up to now is 111.5 secs Computing kpt #: 89 total cpu time spent up to now is 113.3 secs Computing kpt #: 90 total cpu time spent up to now is 114.9 secs Computing kpt #: 91 total cpu time spent up to now is 116.7 secs Computing kpt #: 92 total cpu time spent up to now is 118.5 secs Computing kpt #: 93 total cpu time spent up to now is 120.6 secs Computing kpt #: 94 total cpu time spent up to now is 122.7 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.4 secs Computing kpt #: 96 total cpu time spent up to now is 126.9 secs Computing kpt #: 97 total cpu time spent up to now is 128.1 secs Computing kpt #: 98 total cpu time spent up to now is 129.2 secs Computing kpt #: 99 total cpu time spent up to now is 130.3 secs Computing kpt #: 100 total cpu time spent up to now is 131.5 secs Computing kpt #: 101 total cpu time spent up to now is 132.6 secs Computing kpt #: 102 total cpu time spent up to now is 133.8 secs Computing kpt #: 103 total cpu time spent up to now is 135.0 secs Computing kpt #: 104 total cpu time spent up to now is 136.8 secs Computing kpt #: 105 total cpu time spent up to now is 138.2 secs Computing kpt #: 106 total cpu time spent up to now is 139.7 secs Computing kpt #: 107 total cpu time spent up to now is 140.9 secs Computing kpt #: 108 total cpu time spent up to now is 142.2 secs Computing kpt #: 109 total cpu time spent up to now is 143.5 secs Computing kpt #: 110 total cpu time spent up to now is 144.7 secs Computing kpt #: 111 total cpu time spent up to now is 145.9 secs Computing kpt #: 112 total cpu time spent up to now is 147.1 secs Computing kpt #: 113 total cpu time spent up to now is 148.3 secs Computing kpt #: 114 total cpu time spent up to now is 149.4 secs Computing kpt #: 115 total cpu time spent up to now is 150.6 secs Computing kpt #: 116 total cpu time spent up to now is 151.7 secs Computing kpt #: 117 total cpu time spent up to now is 152.9 secs Computing kpt #: 118 total cpu time spent up to now is 154.0 secs Computing kpt #: 119 total cpu time spent up to now is 155.1 secs Computing kpt #: 120 total cpu time spent up to now is 156.0 secs Computing kpt #: 121 total cpu time spent up to now is 157.1 secs Computing kpt #: 122 total cpu time spent up to now is 158.1 secs Computing kpt #: 123 total cpu time spent up to now is 159.0 secs Computing kpt #: 124 total cpu time spent up to now is 159.9 secs Computing kpt #: 125 total cpu time spent up to now is 160.8 secs Computing kpt #: 126 total cpu time spent up to now is 161.7 secs Computing kpt #: 127 total cpu time spent up to now is 162.6 secs Computing kpt #: 128 total cpu time spent up to now is 163.5 secs Computing kpt #: 129 total cpu time spent up to now is 164.5 secs Computing kpt #: 130 total cpu time spent up to now is 165.5 secs Computing kpt #: 131 total cpu time spent up to now is 166.5 secs Computing kpt #: 132 total cpu time spent up to now is 167.6 secs Computing kpt #: 133 total cpu time spent up to now is 168.6 secs Computing kpt #: 134 total cpu time spent up to now is 169.6 secs Computing kpt #: 135 total cpu time spent up to now is 170.6 secs Computing kpt #: 136 total cpu time spent up to now is 171.6 secs Computing kpt #: 137 total cpu time spent up to now is 172.7 secs Computing kpt #: 138 total cpu time spent up to now is 173.6 secs Computing kpt #: 139 total cpu time spent up to now is 174.6 secs Computing kpt #: 140 total cpu time spent up to now is 175.7 secs Computing kpt #: 141 total cpu time spent up to now is 176.7 secs Computing kpt #: 142 total cpu time spent up to now is 177.6 secs Computing kpt #: 143 total cpu time spent up to now is 178.5 secs Computing kpt #: 144 total cpu time spent up to now is 179.3 secs Computing kpt #: 145 total cpu time spent up to now is 180.1 secs Computing kpt #: 146 total cpu time spent up to now is 180.9 secs Computing kpt #: 147 total cpu time spent up to now is 181.7 secs Computing kpt #: 148 total cpu time spent up to now is 182.5 secs Computing kpt #: 149 total cpu time spent up to now is 183.3 secs Computing kpt #: 150 total cpu time spent up to now is 184.3 secs Computing kpt #: 151 total cpu time spent up to now is 185.3 secs Computing kpt #: 152 total cpu time spent up to now is 186.3 secs Computing kpt #: 153 total cpu time spent up to now is 187.3 secs Computing kpt #: 154 total cpu time spent up to now is 188.4 secs Computing kpt #: 155 total cpu time spent up to now is 189.4 secs Computing kpt #: 156 total cpu time spent up to now is 190.5 secs Computing kpt #: 157 total cpu time spent up to now is 191.5 secs Computing kpt #: 158 total cpu time spent up to now is 192.6 secs Computing kpt #: 159 total cpu time spent up to now is 193.6 secs Computing kpt #: 160 total cpu time spent up to now is 194.6 secs Computing kpt #: 161 total cpu time spent up to now is 195.6 secs Computing kpt #: 162 total cpu time spent up to now is 196.6 secs Computing kpt #: 163 total cpu time spent up to now is 197.6 secs Computing kpt #: 164 total cpu time spent up to now is 198.7 secs Computing kpt #: 165 total cpu time spent up to now is 199.7 secs Computing kpt #: 166 total cpu time spent up to now is 200.7 secs Computing kpt #: 167 total cpu time spent up to now is 201.7 secs Computing kpt #: 168 total cpu time spent up to now is 202.8 secs Computing kpt #: 169 total cpu time spent up to now is 203.8 secs Computing kpt #: 170 total cpu time spent up to now is 204.9 secs Computing kpt #: 171 total cpu time spent up to now is 205.9 secs Computing kpt #: 172 total cpu time spent up to now is 206.9 secs Computing kpt #: 173 total cpu time spent up to now is 207.9 secs Computing kpt #: 174 total cpu time spent up to now is 208.8 secs Computing kpt #: 175 total cpu time spent up to now is 209.7 secs Computing kpt #: 176 total cpu time spent up to now is 210.6 secs Computing kpt #: 177 total cpu time spent up to now is 211.7 secs Computing kpt #: 178 total cpu time spent up to now is 212.7 secs Computing kpt #: 179 total cpu time spent up to now is 213.8 secs Computing kpt #: 180 total cpu time spent up to now is 214.9 secs Computing kpt #: 181 total cpu time spent up to now is 216.0 secs Computing kpt #: 182 total cpu time spent up to now is 217.1 secs Computing kpt #: 183 total cpu time spent up to now is 218.4 secs Computing kpt #: 184 total cpu time spent up to now is 219.8 secs Computing kpt #: 185 total cpu time spent up to now is 221.7 secs Computing kpt #: 186 total cpu time spent up to now is 222.8 secs Computing kpt #: 187 total cpu time spent up to now is 224.0 secs Computing kpt #: 188 total cpu time spent up to now is 225.1 secs Computing kpt #: 189 total cpu time spent up to now is 226.2 secs Computing kpt #: 190 total cpu time spent up to now is 227.3 secs Computing kpt #: 191 total cpu time spent up to now is 228.5 secs Computing kpt #: 192 total cpu time spent up to now is 229.6 secs Computing kpt #: 193 total cpu time spent up to now is 230.8 secs Computing kpt #: 194 total cpu time spent up to now is 231.9 secs Computing kpt #: 195 total cpu time spent up to now is 233.0 secs Computing kpt #: 196 total cpu time spent up to now is 234.2 secs Computing kpt #: 197 total cpu time spent up to now is 235.4 secs Computing kpt #: 198 total cpu time spent up to now is 236.6 secs Computing kpt #: 199 total cpu time spent up to now is 237.7 secs Computing kpt #: 200 total cpu time spent up to now is 238.9 secs Computing kpt #: 201 total cpu time spent up to now is 239.9 secs Computing kpt #: 202 total cpu time spent up to now is 240.9 secs Computing kpt #: 203 total cpu time spent up to now is 241.9 secs Computing kpt #: 204 total cpu time spent up to now is 242.9 secs Computing kpt #: 205 total cpu time spent up to now is 243.9 secs Computing kpt #: 206 total cpu time spent up to now is 244.9 secs Computing kpt #: 207 total cpu time spent up to now is 245.9 secs Computing kpt #: 208 total cpu time spent up to now is 246.9 secs Computing kpt #: 209 total cpu time spent up to now is 247.9 secs Computing kpt #: 210 total cpu time spent up to now is 248.7 secs Computing kpt #: 211 total cpu time spent up to now is 249.6 secs Computing kpt #: 212 total cpu time spent up to now is 250.4 secs Computing kpt #: 213 total cpu time spent up to now is 251.2 secs Computing kpt #: 214 total cpu time spent up to now is 252.0 secs Computing kpt #: 215 total cpu time spent up to now is 253.1 secs ethr = 2.27E-08, avg # of iterations = 30.7 total cpu time spent up to now is 253.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15895 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8572 -10.8572 -10.2964 -10.2964 -10.2964 -10.2964 -4.8840 -4.8840 -3.4382 -3.4382 -3.4382 -3.4382 -1.3647 -1.3647 -0.4975 -0.4975 -0.4975 -0.4975 -0.4956 -0.4956 1.6116 1.6116 1.7203 1.7203 1.7203 1.7203 1.9480 1.9480 2.1181 2.1181 2.1181 2.1181 7.1854 7.1854 7.9841 7.9841 7.9841 7.9841 8.6392 8.6392 k = 0.0000 0.0179-0.0000 ( 15843 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8568 -10.8568 -10.2969 -10.2969 -10.2964 -10.2964 -4.8839 -4.8839 -3.4381 -3.4381 -3.4381 -3.4381 -1.3762 -1.3762 -0.4973 -0.4973 -0.4960 -0.4960 -0.4828 -0.4828 1.6113 1.6113 1.7198 1.7198 1.7200 1.7200 1.9475 1.9475 2.1176 2.1176 2.1179 2.1179 7.1889 7.1889 7.9863 7.9863 7.9868 7.9868 8.6408 8.6416 k = 0.0000 0.0357-0.0000 ( 15835 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8559 -10.8559 -10.2982 -10.2982 -10.2964 -10.2964 -4.8838 -4.8838 -3.4379 -3.4379 -3.4379 -3.4379 -1.4084 -1.4084 -0.4968 -0.4968 -0.4950 -0.4950 -0.4429 -0.4429 1.6104 1.6104 1.7183 1.7183 1.7189 1.7189 1.9460 1.9460 2.1158 2.1158 2.1170 2.1170 7.1993 7.1993 7.9929 7.9929 7.9948 7.9948 8.6454 8.6489 k = 0.0000 0.0536-0.0000 ( 15835 PWs) bands (ev): -17.9060 -17.9060 -17.9059 -17.9059 -16.8775 -16.8775 -16.8774 -16.8774 -16.8574 -16.8574 -16.1414 -16.1414 -10.8543 -10.8543 -10.3005 -10.3005 -10.2964 -10.2964 -4.8836 -4.8836 -3.4375 -3.4375 -3.4375 -3.4375 -1.4566 -1.4566 -0.4959 -0.4959 -0.4934 -0.4934 -0.3821 -0.3821 1.6088 1.6088 1.7158 1.7158 1.7173 1.7173 1.9435 1.9435 2.1129 2.1129 2.1156 2.1156 7.2165 7.2165 8.0037 8.0037 8.0081 8.0081 8.6527 8.6527 k = 0.0000 0.0714-0.0000 ( 15843 PWs) bands (ev): -17.9060 -17.9060 -17.9059 -17.9059 -16.8775 -16.8775 -16.8773 -16.8773 -16.8574 -16.8574 -16.1414 -16.1414 -10.8520 -10.8520 -10.3036 -10.3036 -10.2963 -10.2963 -4.8833 -4.8833 -3.4369 -3.4369 -3.4369 -3.4369 -1.5154 -1.5154 -0.4947 -0.4947 -0.4913 -0.4913 -0.3059 -0.3059 1.6066 1.6066 1.7126 1.7126 1.7150 1.7150 1.9401 1.9401 2.1089 2.1089 2.1140 2.1140 7.2405 7.2405 8.0189 8.0189 8.0265 8.0265 8.6624 8.6624 k = 0.0000 0.0893-0.0000 ( 15831 PWs) bands (ev): -17.9060 -17.9060 -17.9058 -17.9058 -16.8775 -16.8775 -16.8772 -16.8772 -16.8574 -16.8574 -16.1413 -16.1413 -10.8491 -10.8491 -10.3075 -10.3075 -10.2963 -10.2963 -4.8830 -4.8830 -3.4362 -3.4362 -3.4362 -3.4362 -1.5805 -1.5805 -0.4931 -0.4931 -0.4885 -0.4885 -0.2188 -0.2188 1.6038 1.6038 1.7088 1.7088 1.7121 1.7121 1.9358 1.9358 2.1038 2.1038 2.1122 2.1122 7.2710 7.2710 8.0384 8.0384 8.0500 8.0500 8.6741 8.6741 k = 0.0000 0.1071-0.0000 ( 15859 PWs) bands (ev): -17.9060 -17.9060 -17.9058 -17.9058 -16.8775 -16.8775 -16.8770 -16.8770 -16.8574 -16.8574 -16.1413 -16.1413 -10.8456 -10.8456 -10.3124 -10.3124 -10.2962 -10.2962 -4.8826 -4.8826 -3.4354 -3.4354 -3.4353 -3.4353 -1.6489 -1.6489 -0.4912 -0.4912 -0.4852 -0.4852 -0.1243 -0.1243 1.6003 1.6003 1.7046 1.7046 1.7086 1.7086 1.9306 1.9306 2.0977 2.0977 2.1105 2.1105 7.3079 7.3079 8.0620 8.0620 8.0783 8.0783 8.6878 8.6878 k = 0.0000 0.1250-0.0000 ( 15867 PWs) bands (ev): -17.9060 -17.9060 -17.9057 -17.9057 -16.8775 -16.8775 -16.8769 -16.8769 -16.8574 -16.8574 -16.1412 -16.1412 -10.8414 -10.8414 -10.3180 -10.3180 -10.2961 -10.2961 -4.8821 -4.8821 -3.4344 -3.4344 -3.4343 -3.4343 -1.7185 -1.7185 -0.4891 -0.4891 -0.4814 -0.4814 -0.0249 -0.0249 1.5962 1.5962 1.7004 1.7004 1.7047 1.7047 1.9245 1.9245 2.0908 2.0908 2.1094 2.1094 7.3508 7.3508 8.0897 8.0897 8.1114 8.1114 8.7036 8.7036 k = 0.0000 0.1429-0.0000 ( 15875 PWs) bands (ev): -17.9060 -17.9060 -17.9056 -17.9056 -16.8776 -16.8776 -16.8767 -16.8767 -16.8574 -16.8574 -16.1411 -16.1411 -10.8367 -10.8367 -10.3244 -10.3244 -10.2960 -10.2960 -4.8816 -4.8816 -3.4334 -3.4334 -3.4332 -3.4332 -1.7879 -1.7879 -0.4867 -0.4867 -0.4771 -0.4771 0.0773 0.0773 1.5912 1.5912 1.6966 1.6966 1.7004 1.7004 1.9178 1.9178 2.0831 2.0831 2.1092 2.1092 7.3995 7.3995 8.1214 8.1214 8.1488 8.1488 8.7213 8.7213 k = 0.0000 0.1607-0.0000 ( 15887 PWs) bands (ev): -17.9060 -17.9060 -17.9055 -17.9055 -16.8776 -16.8776 -16.8764 -16.8764 -16.8574 -16.8574 -16.1410 -16.1410 -10.8314 -10.8314 -10.3315 -10.3315 -10.2959 -10.2959 -4.8810 -4.8810 -3.4322 -3.4322 -3.4320 -3.4320 -1.8562 -1.8562 -0.4840 -0.4840 -0.4724 -0.4724 0.1806 0.1806 1.5854 1.5854 1.6937 1.6937 1.6957 1.6957 1.9103 1.9103 2.0746 2.0746 2.1105 2.1105 7.4535 7.4535 8.1569 8.1569 8.1905 8.1905 8.7411 8.7411 k = 0.0000 0.1786-0.0000 ( 15855 PWs) bands (ev): -17.9060 -17.9060 -17.9054 -17.9054 -16.8776 -16.8776 -16.8762 -16.8762 -16.8574 -16.8574 -16.1409 -16.1409 -10.8255 -10.8255 -10.3393 -10.3393 -10.2958 -10.2958 -4.8804 -4.8804 -3.4309 -3.4309 -3.4307 -3.4307 -1.9226 -1.9226 -0.4811 -0.4811 -0.4672 -0.4672 0.2835 0.2835 1.5787 1.5787 1.6907 1.6907 1.6920 1.6920 1.9023 1.9023 2.0656 2.0656 2.1142 2.1142 7.5123 7.5123 8.1960 8.1960 8.2359 8.2359 8.7630 8.7668 k = 0.0000 0.1964-0.0000 ( 15863 PWs) bands (ev): -17.9060 -17.9060 -17.9053 -17.9053 -16.8776 -16.8776 -16.8760 -16.8760 -16.8575 -16.8575 -16.1407 -16.1407 -10.8191 -10.8191 -10.3478 -10.3478 -10.2957 -10.2957 -4.8797 -4.8797 -3.4296 -3.4296 -3.4293 -3.4293 -1.9866 -1.9866 -0.4781 -0.4781 -0.4618 -0.4618 0.3842 0.3842 1.5709 1.5709 1.6856 1.6856 1.6920 1.6920 1.8938 1.8938 2.0562 2.0562 2.1209 2.1209 7.5753 7.5753 8.2380 8.2380 8.2849 8.2849 8.6394 8.6394 k = 0.0000 0.2143-0.0000 ( 15863 PWs) bands (ev): -17.9060 -17.9060 -17.9051 -17.9051 -16.8776 -16.8776 -16.8757 -16.8757 -16.8575 -16.8575 -16.1406 -16.1406 -10.8122 -10.8122 -10.3569 -10.3569 -10.2955 -10.2955 -4.8791 -4.8791 -3.4282 -3.4282 -3.4279 -3.4279 -2.0478 -2.0478 -0.4749 -0.4749 -0.4561 -0.4561 0.4812 0.4812 1.5622 1.5622 1.6803 1.6803 1.6940 1.6940 1.8849 1.8849 2.0464 2.0464 2.1319 2.1319 7.6416 7.6416 8.2805 8.2805 8.3368 8.3368 8.4837 8.4837 k = 0.0000 0.2321-0.0000 ( 15863 PWs) bands (ev): -17.9060 -17.9060 -17.9050 -17.9050 -16.8776 -16.8776 -16.8754 -16.8754 -16.8575 -16.8575 -16.1405 -16.1405 -10.8047 -10.8047 -10.3665 -10.3665 -10.2954 -10.2954 -4.8784 -4.8784 -3.4268 -3.4268 -3.4264 -3.4264 -2.1061 -2.1061 -0.4717 -0.4717 -0.4501 -0.4501 0.5728 0.5728 1.5527 1.5527 1.6751 1.6751 1.6978 1.6978 1.8756 1.8756 2.0365 2.0365 2.1484 2.1484 7.7093 7.7093 8.2777 8.2777 8.3689 8.3689 8.3914 8.3914 k = 0.0000 0.2500-0.0000 ( 15863 PWs) bands (ev): -17.9060 -17.9060 -17.9049 -17.9049 -16.8776 -16.8776 -16.8752 -16.8752 -16.8575 -16.8575 -16.1404 -16.1404 -10.7969 -10.7969 -10.3766 -10.3766 -10.2953 -10.2953 -4.8777 -4.8777 -3.4253 -3.4253 -3.4249 -3.4249 -2.1611 -2.1611 -0.4684 -0.4684 -0.4441 -0.4441 0.6575 0.6575 1.5424 1.5424 1.6698 1.6698 1.7034 1.7034 1.8662 1.8662 2.0264 2.0264 2.1717 2.1717 7.7737 7.7737 8.1329 8.1329 8.4015 8.4015 8.4480 8.4480 k = 0.0000 0.2679-0.0000 ( 15871 PWs) bands (ev): -17.9060 -17.9060 -17.9048 -17.9048 -16.8776 -16.8776 -16.8749 -16.8749 -16.8575 -16.8575 -16.1402 -16.1402 -10.7886 -10.7886 -10.3870 -10.3870 -10.2952 -10.2952 -4.8770 -4.8770 -3.4239 -3.4239 -3.4234 -3.4234 -2.2128 -2.2128 -0.4650 -0.4650 -0.4379 -0.4379 0.7339 0.7339 1.5316 1.5316 1.6647 1.6647 1.7101 1.7101 1.8566 1.8566 2.0164 2.0164 2.2034 2.2034 7.8079 7.8079 8.0002 8.0002 8.4561 8.4561 8.5062 8.5062 k = 0.0000 0.2857-0.0000 ( 15871 PWs) bands (ev): -17.9060 -17.9060 -17.9046 -17.9046 -16.8776 -16.8776 -16.8747 -16.8747 -16.8575 -16.8575 -16.1401 -16.1401 -10.7800 -10.7800 -10.3978 -10.3978 -10.2950 -10.2950 -4.8763 -4.8763 -3.4225 -3.4225 -3.4219 -3.4219 -2.2610 -2.2610 -0.4617 -0.4617 -0.4318 -0.4318 0.8010 0.8010 1.5205 1.5205 1.6598 1.6598 1.7174 1.7174 1.8471 1.8471 2.0066 2.0066 2.2443 2.2443 7.7194 7.7194 7.9900 7.9900 8.5160 8.5160 8.5651 8.5651 k = 0.0000 0.3036-0.0000 ( 15867 PWs) bands (ev): -17.9060 -17.9060 -17.9045 -17.9045 -16.8776 -16.8776 -16.8744 -16.8744 -16.8575 -16.8575 -16.1400 -16.1400 -10.7712 -10.7712 -10.4088 -10.4088 -10.2949 -10.2949 -4.8756 -4.8756 -3.4211 -3.4211 -3.4205 -3.4205 -2.3056 -2.3056 -0.4585 -0.4585 -0.4258 -0.4258 0.8583 0.8583 1.5094 1.5094 1.6552 1.6552 1.7245 1.7245 1.8377 1.8377 1.9972 1.9972 2.2951 2.2951 7.5624 7.5624 8.0500 8.0500 8.5797 8.5797 8.6243 8.6243 k = 0.0000 0.3214-0.0000 ( 15891 PWs) bands (ev): -17.9060 -17.9060 -17.9044 -17.9044 -16.8776 -16.8776 -16.8742 -16.8742 -16.8575 -16.8575 -16.1399 -16.1399 -10.7621 -10.7621 -10.4200 -10.4200 -10.2948 -10.2948 -4.8750 -4.8750 -3.4198 -3.4198 -3.4191 -3.4191 -2.3464 -2.3464 -0.4554 -0.4554 -0.4199 -0.4199 0.9060 0.9060 1.4985 1.4985 1.6509 1.6509 1.7308 1.7308 1.8286 1.8286 1.9881 1.9881 2.3552 2.3552 7.3973 7.3973 8.1209 8.1209 8.6469 8.6469 8.6828 8.6828 k = 0.0000 0.3393-0.0000 ( 15887 PWs) bands (ev): -17.9060 -17.9060 -17.9043 -17.9043 -16.8776 -16.8776 -16.8739 -16.8739 -16.8575 -16.8575 -16.1398 -16.1398 -10.7529 -10.7529 -10.4311 -10.4311 -10.2947 -10.2947 -4.8744 -4.8744 -3.4186 -3.4186 -3.4177 -3.4177 -2.3836 -2.3836 -0.4524 -0.4524 -0.4143 -0.4143 0.9448 0.9448 1.4880 1.4880 1.6469 1.6469 1.7361 1.7361 1.8198 1.8198 1.9795 1.9795 2.4232 2.4232 7.2346 7.2346 8.1924 8.1924 8.7171 8.7171 8.7398 8.7398 k = 0.0000 0.3571-0.0000 ( 15855 PWs) bands (ev): -17.9060 -17.9060 -17.9042 -17.9042 -16.8776 -16.8776 -16.8737 -16.8737 -16.8575 -16.8575 -16.1397 -16.1397 -10.7438 -10.7438 -10.4420 -10.4420 -10.2946 -10.2946 -4.8738 -4.8738 -3.4174 -3.4174 -3.4165 -3.4165 -2.4169 -2.4169 -0.4497 -0.4497 -0.4091 -0.4091 0.9756 0.9756 1.4780 1.4780 1.6434 1.6434 1.7401 1.7401 1.8115 1.8115 1.9716 1.9716 2.4971 2.4971 7.0782 7.0782 8.2615 8.2615 8.7900 8.7900 8.7944 8.7944 k = 0.0000 0.3750-0.0000 ( 15863 PWs) bands (ev): -17.9060 -17.9060 -17.9041 -17.9041 -16.8776 -16.8776 -16.8735 -16.8735 -16.8575 -16.8575 -16.1396 -16.1396 -10.7348 -10.7348 -10.4527 -10.4527 -10.2945 -10.2945 -4.8733 -4.8733 -3.4163 -3.4163 -3.4154 -3.4154 -2.4464 -2.4464 -0.4471 -0.4471 -0.4042 -0.4042 0.9996 0.9996 1.4688 1.4688 1.6402 1.6402 1.7430 1.7430 1.8038 1.8038 1.9644 1.9644 2.5739 2.5739 6.9309 6.9309 8.3260 8.3260 8.8458 8.8458 8.8649 8.8649 k = 0.0000 0.3929-0.0000 ( 15871 PWs) bands (ev): -17.9060 -17.9060 -17.9040 -17.9040 -16.8776 -16.8776 -16.8733 -16.8733 -16.8575 -16.8575 -16.1395 -16.1395 -10.7262 -10.7262 -10.4628 -10.4628 -10.2944 -10.2944 -4.8728 -4.8728 -3.4154 -3.4154 -3.4144 -3.4144 -2.4720 -2.4720 -0.4449 -0.4449 -0.3998 -0.3998 1.0181 1.0181 1.4604 1.4604 1.6375 1.6375 1.7450 1.7450 1.7968 1.7968 1.9579 1.9579 2.6506 2.6506 6.7950 6.7950 8.3846 8.3846 8.8928 8.8928 8.9403 8.9403 k = 0.0000 0.4107-0.0000 ( 15867 PWs) bands (ev): -17.9060 -17.9060 -17.9040 -17.9040 -16.8776 -16.8776 -16.8732 -16.8732 -16.8575 -16.8575 -16.1394 -16.1394 -10.7181 -10.7181 -10.4722 -10.4722 -10.2943 -10.2943 -4.8725 -4.8725 -3.4146 -3.4146 -3.4135 -3.4135 -2.4937 -2.4937 -0.4429 -0.4429 -0.3960 -0.3960 1.0320 1.0320 1.4531 1.4531 1.6353 1.6353 1.7463 1.7463 1.7907 1.7907 1.9524 1.9524 2.7238 2.7238 6.6732 6.6732 8.4359 8.4359 8.9346 8.9346 9.0144 9.0144 k = 0.0000 0.4286-0.0000 ( 15860 PWs) bands (ev): -17.9060 -17.9060 -17.9039 -17.9039 -16.8776 -16.8776 -16.8730 -16.8730 -16.8575 -16.8575 -16.1393 -16.1393 -10.7108 -10.7108 -10.4805 -10.4805 -10.2943 -10.2943 -4.8721 -4.8721 -3.4139 -3.4139 -3.4128 -3.4128 -2.5115 -2.5115 -0.4412 -0.4412 -0.3928 -0.3928 1.0422 1.0422 1.4470 1.4470 1.6335 1.6335 1.7470 1.7470 1.7855 1.7855 1.9478 1.9478 2.7901 2.7901 6.5682 6.5682 8.4792 8.4792 8.9703 8.9703 9.0844 9.0844 k = 0.0000 0.4464-0.0000 ( 15900 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8729 -16.8729 -16.8575 -16.8575 -16.1393 -16.1393 -10.7047 -10.7047 -10.4875 -10.4875 -10.2942 -10.2942 -4.8719 -4.8719 -3.4133 -3.4133 -3.4122 -3.4122 -2.5253 -2.5253 -0.4399 -0.4399 -0.3902 -0.3902 1.0494 1.0494 1.4421 1.4421 1.6321 1.6321 1.7474 1.7474 1.7814 1.7814 1.9441 1.9441 2.8460 2.8460 6.4827 6.4827 8.5136 8.5136 8.9989 8.9989 9.1464 9.1464 k = 0.0000 0.4643-0.0000 ( 15904 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8729 -16.8729 -16.8576 -16.8576 -16.1393 -16.1393 -10.7000 -10.7000 -10.4929 -10.4929 -10.2942 -10.2942 -4.8717 -4.8717 -3.4130 -3.4130 -3.4118 -3.4118 -2.5352 -2.5352 -0.4390 -0.4390 -0.3884 -0.3884 1.0542 1.0542 1.4386 1.4386 1.6311 1.6311 1.7476 1.7476 1.7783 1.7783 1.9415 1.9415 2.8885 2.8885 6.4194 6.4194 8.5385 8.5385 9.0199 9.0199 9.1960 9.1960 k = 0.0000 0.4821-0.0000 ( 15912 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6970 -10.6970 -10.4962 -10.4962 -10.2942 -10.2942 -4.8716 -4.8716 -3.4127 -3.4127 -3.4115 -3.4115 -2.5411 -2.5411 -0.4384 -0.4384 -0.3873 -0.3873 1.0570 1.0570 1.4364 1.4364 1.6305 1.6305 1.7476 1.7476 1.7765 1.7765 1.9399 1.9399 2.9152 2.9152 6.3804 6.3804 8.5536 8.5536 9.0327 9.0327 9.2281 9.2281 k = 0.0000 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6960 -10.6960 -10.4973 -10.4973 -10.2942 -10.2942 -4.8715 -4.8715 -3.4126 -3.4126 -3.4114 -3.4114 -2.5431 -2.5431 -0.4382 -0.4382 -0.3869 -0.3869 1.0579 1.0579 1.4357 1.4357 1.6303 1.6303 1.7476 1.7476 1.7759 1.7759 1.9393 1.9393 2.9243 2.9243 6.3672 6.3672 8.5587 8.5587 9.0370 9.0370 9.2332 9.2332 k = 0.0000 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6960 -10.6960 -10.4973 -10.4973 -10.2942 -10.2942 -4.8715 -4.8715 -3.4126 -3.4126 -3.4114 -3.4114 -2.5431 -2.5431 -0.4382 -0.4382 -0.3869 -0.3869 1.0579 1.0579 1.4357 1.4357 1.6303 1.6303 1.7476 1.7476 1.7759 1.7759 1.9393 1.9393 2.9243 2.9243 6.3672 6.3672 8.5587 8.5587 9.0370 9.0370 9.2332 9.2332 k = 0.0179 0.5000-0.0000 ( 15904 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6957 -10.6957 -10.4974 -10.4974 -10.2945 -10.2945 -4.8716 -4.8716 -3.4127 -3.4127 -3.4114 -3.4114 -2.5473 -2.5473 -0.4349 -0.4349 -0.3831 -0.3831 1.0569 1.0569 1.4350 1.4350 1.6294 1.6294 1.7461 1.7461 1.7795 1.7795 1.9392 1.9392 2.9255 2.9255 6.3657 6.3657 8.5611 8.5611 9.0380 9.0380 9.2219 9.2219 k = 0.0357 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8775 -16.8775 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6948 -10.6948 -10.4974 -10.4974 -10.2955 -10.2955 -4.8717 -4.8717 -3.4130 -3.4130 -3.4115 -3.4115 -2.5596 -2.5596 -0.4271 -0.4271 -0.3698 -0.3698 1.0538 1.0538 1.4331 1.4331 1.6269 1.6269 1.7427 1.7427 1.7889 1.7889 1.9387 1.9387 2.9291 2.9291 6.3613 6.3613 8.5685 8.5685 9.0412 9.0412 9.1971 9.1971 k = 0.0536 0.5000-0.0000 ( 15904 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8775 -16.8775 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6933 -10.6933 -10.4974 -10.4974 -10.2971 -10.2971 -4.8718 -4.8718 -3.4136 -3.4136 -3.4116 -3.4116 -2.5795 -2.5795 -0.4191 -0.4191 -0.3434 -0.3434 1.0488 1.0488 1.4302 1.4302 1.6232 1.6232 1.7385 1.7385 1.8019 1.8019 1.9383 1.9383 2.9353 2.9353 6.3539 6.3539 8.5808 8.5808 9.0460 9.0460 9.1579 9.1579 k = 0.0714 0.5000-0.0000 ( 15898 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8774 -16.8774 -16.8727 -16.8727 -16.8576 -16.8576 -16.1391 -16.1391 -10.6913 -10.6913 -10.4975 -10.4975 -10.2994 -10.2994 -4.8721 -4.8721 -3.4144 -3.4144 -3.4117 -3.4117 -2.6061 -2.6061 -0.4124 -0.4124 -0.3033 -0.3033 1.0418 1.0418 1.4267 1.4267 1.6185 1.6185 1.7339 1.7339 1.8170 1.8170 1.9382 1.9382 2.9440 2.9440 6.3437 6.3437 8.5978 8.5978 9.0485 9.0485 9.1059 9.1059 k = 0.0893 0.5000-0.0000 ( 15892 PWs) bands (ev): -17.9059 -17.9059 -17.9037 -17.9037 -16.8773 -16.8773 -16.8727 -16.8727 -16.8576 -16.8576 -16.1391 -16.1391 -10.6886 -10.6886 -10.4975 -10.4975 -10.3023 -10.3023 -4.8724 -4.8724 -3.4154 -3.4154 -3.4117 -3.4117 -2.6385 -2.6385 -0.4066 -0.4066 -0.2511 -0.2511 1.0330 1.0330 1.4232 1.4232 1.6132 1.6132 1.7287 1.7287 1.8327 1.8327 1.9396 1.9396 2.9553 2.9553 6.3308 6.3308 8.6193 8.6193 9.0111 9.0111 9.0778 9.0778 k = 0.1071 0.5000-0.0000 ( 15884 PWs) bands (ev): -17.9059 -17.9059 -17.9037 -17.9037 -16.8772 -16.8772 -16.8727 -16.8727 -16.8576 -16.8576 -16.1390 -16.1390 -10.6854 -10.6854 -10.4976 -10.4976 -10.3059 -10.3059 -4.8727 -4.8727 -3.4167 -3.4167 -3.4118 -3.4118 -2.6756 -2.6756 -0.4008 -0.4008 -0.1890 -0.1890 1.0225 1.0225 1.4200 1.4200 1.6074 1.6074 1.7227 1.7227 1.8471 1.8471 1.9436 1.9436 2.9693 2.9693 6.3153 6.3153 8.6446 8.6446 8.9238 8.9238 9.0847 9.0847 k = 0.1250 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9058 -17.9058 -17.9037 -17.9037 -16.8771 -16.8771 -16.8726 -16.8726 -16.8576 -16.8576 -16.1390 -16.1390 -10.6816 -10.6816 -10.4977 -10.4977 -10.3101 -10.3101 -4.8732 -4.8732 -3.4181 -3.4181 -3.4118 -3.4118 -2.7163 -2.7163 -0.3947 -0.3947 -0.1186 -0.1186 1.0105 1.0105 1.4175 1.4175 1.6013 1.6013 1.7160 1.7160 1.8579 1.8579 1.9522 1.9522 2.9862 2.9862 6.2974 6.2974 8.6700 8.6700 8.8213 8.8213 9.0963 9.0963 k = 0.1429 0.5000-0.0000 ( 15904 PWs) bands (ev): -17.9057 -17.9057 -17.9037 -17.9037 -16.8769 -16.8769 -16.8725 -16.8725 -16.8576 -16.8576 -16.1389 -16.1389 -10.6773 -10.6773 -10.4978 -10.4978 -10.3149 -10.3149 -4.8736 -4.8736 -3.4198 -3.4198 -3.4118 -3.4118 -2.7596 -2.7596 -0.3882 -0.3882 -0.0415 -0.0415 0.9972 0.9972 1.4158 1.4158 1.5948 1.5948 1.7084 1.7084 1.8639 1.8639 1.9662 1.9662 3.0062 3.0062 6.2773 6.2773 8.6537 8.6537 8.7502 8.7502 9.1068 9.1068 k = 0.1607 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9057 -17.9057 -17.9036 -17.9036 -16.8768 -16.8768 -16.8725 -16.8725 -16.8576 -16.8576 -16.1388 -16.1388 -10.6724 -10.6724 -10.4979 -10.4979 -10.3203 -10.3203 -4.8741 -4.8741 -3.4216 -3.4216 -3.4119 -3.4119 -2.8045 -2.8045 -0.3812 -0.3812 0.0409 0.0409 0.9831 0.9831 1.4150 1.4150 1.5882 1.5882 1.6998 1.6998 1.8653 1.8653 1.9851 1.9851 3.0293 3.0293 6.2552 6.2552 8.5369 8.5369 8.7719 8.7719 9.1098 9.1098 k = 0.1786 0.5000-0.0000 ( 15902 PWs) bands (ev): -17.9056 -17.9056 -17.9036 -17.9036 -16.8767 -16.8767 -16.8724 -16.8724 -16.8576 -16.8576 -16.1387 -16.1387 -10.6670 -10.6670 -10.4980 -10.4980 -10.3263 -10.3263 -4.8747 -4.8747 -3.4235 -3.4235 -3.4119 -3.4119 -2.8504 -2.8504 -0.3738 -0.3738 0.1273 0.1273 0.9683 0.9683 1.4152 1.4152 1.5813 1.5813 1.6904 1.6904 1.8635 1.8635 2.0074 2.0074 3.0559 3.0559 6.2314 6.2314 8.3935 8.3935 8.8143 8.8143 9.1005 9.1005 k = 0.1964 0.5000-0.0000 ( 15892 PWs) bands (ev): -17.9055 -17.9055 -17.9035 -17.9035 -16.8765 -16.8765 -16.8723 -16.8723 -16.8576 -16.8576 -16.1386 -16.1386 -10.6610 -10.6610 -10.4981 -10.4981 -10.3328 -10.3328 -4.8753 -4.8753 -3.4255 -3.4255 -3.4119 -3.4119 -2.8964 -2.8964 -0.3659 -0.3659 0.2163 0.2163 0.9534 0.9534 1.4164 1.4164 1.5742 1.5742 1.6802 1.6802 1.8596 1.8596 2.0315 2.0315 3.0861 3.0861 6.2061 6.2061 8.2395 8.2395 8.8630 8.8630 9.0837 9.0837 k = 0.2143 0.5000-0.0000 ( 15898 PWs) bands (ev): -17.9055 -17.9055 -17.9035 -17.9035 -16.8764 -16.8764 -16.8722 -16.8722 -16.8576 -16.8576 -16.1385 -16.1385 -10.6546 -10.6546 -10.4982 -10.4982 -10.3398 -10.3398 -4.8759 -4.8759 -3.4276 -3.4276 -3.4119 -3.4119 -2.9419 -2.9419 -0.3576 -0.3576 0.3067 0.3067 0.9388 0.9388 1.4185 1.4185 1.5669 1.5669 1.6693 1.6693 1.8542 1.8542 2.0567 2.0567 3.1202 3.1202 6.1797 6.1797 8.0782 8.0782 8.9150 8.9151 9.0661 9.0661 k = 0.2321 0.5000-0.0000 ( 15886 PWs) bands (ev): -17.9054 -17.9054 -17.9034 -17.9034 -16.8762 -16.8762 -16.8721 -16.8721 -16.8576 -16.8576 -16.1384 -16.1384 -10.6476 -10.6476 -10.4984 -10.4984 -10.3474 -10.3474 -4.8765 -4.8765 -3.4297 -3.4297 -3.4119 -3.4119 -2.9865 -2.9865 -0.3491 -0.3491 0.3970 0.3970 0.9252 0.9252 1.4213 1.4213 1.5595 1.5595 1.6579 1.6579 1.8478 1.8478 2.0822 2.0822 3.1584 3.1584 6.1523 6.1523 7.9118 7.9118 8.9647 8.9647 9.0551 9.0551 k = 0.2500 0.5000-0.0000 ( 15890 PWs) bands (ev): -17.9053 -17.9053 -17.9034 -17.9034 -16.8761 -16.8761 -16.8719 -16.8719 -16.8576 -16.8576 -16.1383 -16.1383 -10.6402 -10.6402 -10.4985 -10.4985 -10.3554 -10.3554 -4.8771 -4.8771 -3.4319 -3.4319 -3.4120 -3.4120 -3.0296 -3.0296 -0.3404 -0.3404 0.4854 0.4854 0.9134 0.9134 1.4247 1.4247 1.5521 1.5521 1.6462 1.6462 1.8405 1.8405 2.1075 2.1075 3.2011 3.2011 6.1242 6.1242 7.7419 7.7419 8.9897 8.9897 9.0732 9.0732 k = 0.2679 0.5000-0.0000 ( 15878 PWs) bands (ev): -17.9053 -17.9053 -17.9033 -17.9033 -16.8760 -16.8760 -16.8718 -16.8718 -16.8576 -16.8576 -16.1382 -16.1382 -10.6324 -10.6324 -10.4986 -10.4986 -10.3639 -10.3639 -4.8777 -4.8777 -3.4341 -3.4341 -3.4120 -3.4120 -3.0710 -3.0710 -0.3315 -0.3315 0.5696 0.5696 0.9052 0.9052 1.4286 1.4286 1.5446 1.5446 1.6343 1.6343 1.8326 1.8326 2.1324 2.1324 3.2483 3.2483 6.0958 6.0958 7.5702 7.5702 8.9834 8.9834 9.1272 9.1272 k = 0.2857 0.5000-0.0000 ( 15884 PWs) bands (ev): -17.9052 -17.9052 -17.9033 -17.9033 -16.8758 -16.8758 -16.8716 -16.8716 -16.8577 -16.8577 -16.1381 -16.1381 -10.6241 -10.6241 -10.4988 -10.4988 -10.3728 -10.3728 -4.8784 -4.8784 -3.4362 -3.4362 -3.4120 -3.4120 -3.1102 -3.1102 -0.3227 -0.3227 0.6453 0.6453 0.9040 0.9040 1.4329 1.4329 1.5372 1.5372 1.6226 1.6226 1.8239 1.8239 2.1565 2.1565 3.3002 3.3002 6.0671 6.0671 7.3982 7.3982 8.9692 8.9692 9.1929 9.1929 k = 0.3036 0.5000-0.0000 ( 15868 PWs) bands (ev): -17.9052 -17.9052 -17.9032 -17.9032 -16.8757 -16.8757 -16.8715 -16.8715 -16.8577 -16.8577 -16.1380 -16.1380 -10.6154 -10.6154 -10.4989 -10.4989 -10.3821 -10.3821 -4.8790 -4.8790 -3.4383 -3.4383 -3.4120 -3.4120 -3.1471 -3.1471 -0.3140 -0.3140 0.7055 0.7055 0.9162 0.9162 1.4372 1.4372 1.5298 1.5298 1.6113 1.6113 1.8144 1.8144 2.1796 2.1796 3.3569 3.3569 6.0384 6.0384 7.2274 7.2274 8.9541 8.9541 9.1959 9.1959 k = 0.3214 0.5000-0.0000 ( 15870 PWs) bands (ev): -17.9051 -17.9051 -17.9031 -17.9031 -16.8756 -16.8756 -16.8713 -16.8713 -16.8577 -16.8577 -16.1379 -16.1379 -10.6063 -10.6063 -10.4990 -10.4990 -10.3918 -10.3918 -4.8795 -4.8795 -3.4403 -3.4403 -3.4120 -3.4120 -3.1814 -3.1814 -0.3055 -0.3055 0.7422 0.7422 0.9489 0.9489 1.4415 1.4415 1.5225 1.5225 1.6010 1.6010 1.8042 1.8042 2.2014 2.2014 3.4182 3.4182 6.0098 6.0098 7.0595 7.0595 8.9397 8.9397 9.1845 9.1845 k = 0.3393 0.5000-0.0000 ( 15854 PWs) bands (ev): -17.9051 -17.9051 -17.9030 -17.9030 -16.8756 -16.8756 -16.8712 -16.8712 -16.8577 -16.8577 -16.1378 -16.1378 -10.5969 -10.5969 -10.4991 -10.4991 -10.4017 -10.4017 -4.8801 -4.8801 -3.4422 -3.4422 -3.4120 -3.4120 -3.2129 -3.2129 -0.2974 -0.2974 0.7570 0.7570 1.0000 1.0000 1.4454 1.4454 1.5153 1.5153 1.5919 1.5919 1.7931 1.7931 2.2219 2.2219 3.4838 3.4838 5.9810 5.9810 6.8963 6.8963 8.9264 8.9264 9.1733 9.1733 k = 0.3571 0.5000-0.0000 ( 15850 PWs) bands (ev): -17.9051 -17.9051 -17.9030 -17.9030 -16.8755 -16.8755 -16.8710 -16.8710 -16.8577 -16.8577 -16.1377 -16.1377 -10.5871 -10.5871 -10.4992 -10.4992 -10.4120 -10.4120 -4.8806 -4.8806 -3.4440 -3.4440 -3.4120 -3.4120 -3.2414 -3.2414 -0.2897 -0.2897 0.7595 0.7595 1.0592 1.0592 1.4486 1.4486 1.5084 1.5084 1.5848 1.5848 1.7810 1.7810 2.2407 2.2407 3.5531 3.5531 5.9520 5.9520 6.7401 6.7401 8.9143 8.9143 9.1624 9.1624 k = 0.3750 0.5000-0.0000 ( 15864 PWs) bands (ev): -17.9050 -17.9050 -17.9029 -17.9029 -16.8754 -16.8754 -16.8709 -16.8709 -16.8577 -16.8577 -16.1377 -16.1377 -10.5770 -10.5770 -10.4993 -10.4993 -10.4226 -10.4226 -4.8811 -4.8811 -3.4456 -3.4456 -3.4120 -3.4120 -3.2669 -3.2669 -0.2826 -0.2826 0.7568 0.7568 1.1190 1.1190 1.4507 1.4507 1.5019 1.5019 1.5800 1.5800 1.7678 1.7678 2.2577 2.2577 3.6248 3.6248 5.9220 5.9220 6.5935 6.5935 8.9037 8.9037 9.1521 9.1521 k = 0.3929 0.5000-0.0000 ( 15858 PWs) bands (ev): -17.9050 -17.9050 -17.9029 -17.9029 -16.8754 -16.8754 -16.8708 -16.8708 -16.8577 -16.8577 -16.1376 -16.1376 -10.5667 -10.5667 -10.4994 -10.4994 -10.4333 -10.4333 -4.8815 -4.8815 -3.4470 -3.4470 -3.4120 -3.4120 -3.2892 -3.2892 -0.2762 -0.2762 0.7520 0.7520 1.1756 1.1756 1.4511 1.4511 1.4957 1.4957 1.5784 1.5784 1.7536 1.7536 2.2728 2.2728 3.6976 3.6976 5.8902 5.8902 6.4601 6.4601 8.8945 8.8945 9.1428 9.1428 k = 0.4107 0.5000-0.0000 ( 15858 PWs) bands (ev): -17.9050 -17.9050 -17.9028 -17.9028 -16.8753 -16.8753 -16.8707 -16.8707 -16.8577 -16.8577 -16.1375 -16.1375 -10.5561 -10.5561 -10.4995 -10.4995 -10.4443 -10.4443 -4.8818 -4.8818 -3.4482 -3.4482 -3.4120 -3.4120 -3.3082 -3.3082 -0.2705 -0.2705 0.7469 0.7469 1.2270 1.2270 1.4495 1.4495 1.4903 1.4903 1.5803 1.5803 1.7383 1.7383 2.2859 2.2859 3.7692 3.7692 5.8554 5.8554 6.3440 6.3440 8.8867 8.8867 9.1345 9.1345 k = 0.4286 0.5000-0.0000 ( 15858 PWs) bands (ev): -17.9050 -17.9050 -17.9028 -17.9028 -16.8753 -16.8753 -16.8706 -16.8706 -16.8577 -16.8577 -16.1375 -16.1375 -10.5453 -10.5453 -10.4996 -10.4996 -10.4554 -10.4554 -4.8821 -4.8821 -3.4493 -3.4493 -3.4120 -3.4120 -3.3238 -3.3238 -0.2658 -0.2658 0.7421 0.7421 1.2723 1.2723 1.4455 1.4455 1.4856 1.4856 1.5860 1.5860 1.7220 1.7220 2.2967 2.2967 3.8365 3.8365 5.8171 5.8171 6.2493 6.2493 8.8804 8.8804 9.1275 9.1275 k = 0.4464 0.5000-0.0000 ( 15838 PWs) bands (ev): -17.9050 -17.9050 -17.9027 -17.9027 -16.8753 -16.8753 -16.8705 -16.8705 -16.8577 -16.8577 -16.1374 -16.1374 -10.5343 -10.5343 -10.4996 -10.4996 -10.4666 -10.4666 -4.8824 -4.8824 -3.4501 -3.4501 -3.4120 -3.4120 -3.3360 -3.3360 -0.2620 -0.2620 0.7381 0.7381 1.3107 1.3107 1.4391 1.4391 1.4818 1.4818 1.5954 1.5954 1.7048 1.7048 2.3052 2.3052 3.8959 3.8959 5.7769 5.7769 6.1785 6.1785 8.8754 8.8754 9.1219 9.1219 k = 0.4643 0.5000-0.0000 ( 15842 PWs) bands (ev): -17.9050 -17.9050 -17.9027 -17.9027 -16.8753 -16.8753 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5232 -10.5232 -10.4996 -10.4996 -10.4779 -10.4779 -4.8825 -4.8825 -3.4507 -3.4507 -3.4120 -3.4120 -3.3448 -3.3448 -0.2593 -0.2593 0.7350 0.7350 1.3418 1.3418 1.4306 1.4306 1.4791 1.4791 1.6077 1.6077 1.6873 1.6873 2.3114 2.3114 3.9431 3.9431 5.7400 5.7400 6.1313 6.1313 8.8719 8.8719 9.1178 9.1178 k = 0.4821 0.5000-0.0000 ( 15822 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5121 -10.5121 -10.4997 -10.4997 -10.4891 -10.4891 -4.8826 -4.8826 -3.4510 -3.4510 -3.4120 -3.4120 -3.3501 -3.3501 -0.2576 -0.2576 0.7332 0.7332 1.3648 1.3648 1.4212 1.4212 1.4774 1.4774 1.6210 1.6210 1.6710 1.6710 2.3151 2.3151 3.9737 3.9737 5.7135 5.7135 6.1049 6.1049 8.8698 8.8698 9.1154 9.1154 k = 0.5000 0.5000-0.0000 ( 15820 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5016 -10.5016 -10.5013 -10.5013 -10.4980 -10.4980 -4.8827 -4.8827 -3.4512 -3.4512 -3.4120 -3.4120 -3.3518 -3.3518 -0.2570 -0.2570 0.7326 0.7326 1.3746 1.3746 1.4158 1.4158 1.4768 1.4768 1.6286 1.6286 1.6625 1.6625 2.3164 2.3164 3.9843 3.9843 5.7039 5.7039 6.0964 6.0964 8.8691 8.8691 9.1145 9.1145 k = 0.5000 0.5000-0.0000 ( 15820 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5016 -10.5016 -10.5013 -10.5013 -10.4980 -10.4980 -4.8827 -4.8827 -3.4512 -3.4512 -3.4120 -3.4120 -3.3518 -3.3518 -0.2570 -0.2570 0.7326 0.7326 1.3746 1.3746 1.4158 1.4158 1.4768 1.4768 1.6286 1.6286 1.6625 1.6625 2.3164 2.3164 3.9843 3.9843 5.7039 5.7039 6.0964 6.0964 8.8691 8.8691 9.1145 9.1145 k = 0.4872 0.4872-0.0000 ( 15818 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5124 -10.5124 -10.4994 -10.4994 -10.4891 -10.4891 -4.8826 -4.8826 -3.4510 -3.4510 -3.4120 -3.4120 -3.3500 -3.3500 -0.2576 -0.2576 0.7332 0.7332 1.3645 1.3645 1.4213 1.4213 1.4774 1.4774 1.6208 1.6208 1.6713 1.6713 2.3151 2.3151 3.9733 3.9733 5.7140 5.7140 6.1050 6.1050 8.8698 8.8698 9.1154 9.1154 k = 0.4744 0.4744-0.0000 ( 15850 PWs) bands (ev): -17.9050 -17.9050 -17.9027 -17.9027 -16.8753 -16.8753 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5242 -10.5242 -10.4984 -10.4984 -10.4781 -10.4781 -4.8825 -4.8825 -3.4507 -3.4507 -3.4120 -3.4120 -3.3446 -3.3446 -0.2593 -0.2593 0.7351 0.7351 1.3413 1.3413 1.4308 1.4308 1.4791 1.4791 1.6069 1.6069 1.6880 1.6880 2.3113 2.3113 3.9412 3.9412 5.7434 5.7434 6.1306 6.1306 8.8720 8.8720 9.1174 9.1174 k = 0.4615 0.4615-0.0000 ( 15862 PWs) bands (ev): -17.9050 -17.9050 -17.9027 -17.9027 -16.8753 -16.8753 -16.8705 -16.8705 -16.8577 -16.8577 -16.1374 -16.1374 -10.5363 -10.5363 -10.4969 -10.4969 -10.4674 -10.4674 -4.8824 -4.8824 -3.4501 -3.4501 -3.4120 -3.4120 -3.3355 -3.3355 -0.2622 -0.2622 0.7382 0.7382 1.3105 1.3105 1.4392 1.4392 1.4818 1.4818 1.5936 1.5936 1.7061 1.7061 2.3052 2.3052 3.8902 3.8902 5.7902 5.7902 6.1727 6.1727 8.8756 8.8756 9.1195 9.1195 k = 0.4487 0.4487-0.0000 ( 15866 PWs) bands (ev): -17.9050 -17.9050 -17.9028 -17.9028 -16.8753 -16.8753 -16.8706 -16.8706 -16.8577 -16.8577 -16.1375 -16.1375 -10.5485 -10.5485 -10.4947 -10.4947 -10.4570 -10.4570 -4.8821 -4.8821 -3.4493 -3.4493 -3.4120 -3.4120 -3.3229 -3.3229 -0.2661 -0.2661 0.7423 0.7423 1.2734 1.2734 1.4454 1.4454 1.4856 1.4856 1.5826 1.5826 1.7240 1.7240 2.2969 2.2969 3.8234 3.8234 5.8517 5.8517 6.2303 6.2303 8.8806 8.8806 9.1197 9.1197 k = 0.4359 0.4359-0.0000 ( 15850 PWs) bands (ev): -17.9050 -17.9050 -17.9028 -17.9028 -16.8753 -16.8753 -16.8707 -16.8707 -16.8577 -16.8577 -16.1375 -16.1375 -10.5610 -10.5610 -10.4919 -10.4919 -10.4469 -10.4469 -4.8818 -4.8818 -3.4482 -3.4482 -3.4120 -3.4120 -3.3067 -3.3067 -0.2710 -0.2710 0.7472 0.7472 1.2308 1.2308 1.4489 1.4489 1.4904 1.4904 1.5744 1.5744 1.7412 1.7412 2.2868 2.2868 3.7440 3.7440 5.9255 5.9255 6.3023 6.3023 8.8870 8.8870 9.1156 9.1156 k = 0.4231 0.4231-0.0000 ( 15846 PWs) bands (ev): -17.9050 -17.9050 -17.9029 -17.9029 -16.8754 -16.8754 -16.8708 -16.8708 -16.8577 -16.8577 -16.1376 -16.1376 -10.5736 -10.5736 -10.4885 -10.4885 -10.4372 -10.4372 -4.8815 -4.8815 -3.4471 -3.4471 -3.4120 -3.4120 -3.2869 -3.2869 -0.2769 -0.2769 0.7525 0.7525 1.1836 1.1836 1.4496 1.4496 1.4962 1.4962 1.5696 1.5696 1.7573 1.7573 2.2752 2.2752 3.6549 3.6549 6.0095 6.0095 6.3869 6.3869 8.8947 8.8947 9.1047 9.1047 k = 0.4103 0.4103-0.0000 ( 15840 PWs) bands (ev): -17.9050 -17.9050 -17.9029 -17.9029 -16.8754 -16.8754 -16.8709 -16.8709 -16.8577 -16.8577 -16.1377 -16.1377 -10.5863 -10.5863 -10.4846 -10.4846 -10.4278 -10.4278 -4.8811 -4.8811 -3.4458 -3.4458 -3.4120 -3.4120 -3.2636 -3.2636 -0.2836 -0.2836 0.7575 0.7575 1.1328 1.1328 1.4474 1.4474 1.5029 1.5029 1.5680 1.5680 1.7724 1.7724 2.2624 2.2624 3.5587 3.5587 6.1021 6.1021 6.4825 6.4825 8.9035 8.9035 9.0853 9.0853 k = 0.3974 0.3974-0.0000 ( 15850 PWs) bands (ev): -17.9051 -17.9051 -17.9030 -17.9030 -16.8755 -16.8755 -16.8711 -16.8711 -16.8577 -16.8577 -16.1378 -16.1378 -10.5990 -10.5990 -10.4801 -10.4801 -10.4188 -10.4188 -4.8807 -4.8807 -3.4444 -3.4444 -3.4120 -3.4120 -3.2368 -3.2368 -0.2912 -0.2912 0.7612 0.7612 1.0800 1.0800 1.4429 1.4429 1.5105 1.5105 1.5696 1.5696 1.7862 1.7862 2.2487 2.2487 3.4574 3.4574 6.2024 6.2024 6.5873 6.5873 8.9134 8.9134 9.0567 9.0567 k = 0.3846 0.3846-0.0000 ( 15860 PWs) bands (ev): -17.9051 -17.9051 -17.9031 -17.9031 -16.8755 -16.8755 -16.8713 -16.8713 -16.8577 -16.8577 -16.1379 -16.1379 -10.6118 -10.6118 -10.4751 -10.4751 -10.4101 -10.4101 -4.8802 -4.8802 -3.4429 -3.4429 -3.4120 -3.4120 -3.2066 -3.2066 -0.2993 -0.2993 0.7618 0.7618 1.0272 1.0272 1.4367 1.4367 1.5186 1.5186 1.5739 1.5739 1.7990 1.7990 2.2344 2.2344 3.3527 3.3527 6.3095 6.3095 6.6995 6.6995 8.9238 8.9238 9.0195 9.0195 k = 0.3718 0.3718-0.0000 ( 15880 PWs) bands (ev): -17.9051 -17.9051 -17.9032 -17.9032 -16.8756 -16.8756 -16.8715 -16.8715 -16.8577 -16.8577 -16.1380 -16.1380 -10.6247 -10.6247 -10.4697 -10.4697 -10.4018 -10.4018 -4.8798 -4.8798 -3.4414 -3.4414 -3.4120 -3.4120 -3.1730 -3.1730 -0.3081 -0.3081 0.7559 0.7559 0.9782 0.9782 1.4294 1.4294 1.5270 1.5270 1.5803 1.5803 1.8107 1.8107 2.2198 2.2198 3.2462 3.2462 6.4227 6.4227 6.8176 6.8176 8.9326 8.9326 8.9765 8.9765 k = 0.3590 0.3590-0.0000 ( 15884 PWs) bands (ev): -17.9051 -17.9051 -17.9033 -17.9033 -16.8757 -16.8757 -16.8717 -16.8717 -16.8577 -16.8577 -16.1381 -16.1381 -10.6375 -10.6375 -10.4637 -10.4637 -10.3939 -10.3939 -4.8794 -4.8794 -3.4400 -3.4400 -3.4120 -3.4120 -3.1361 -3.1361 -0.3173 -0.3173 0.7383 0.7383 0.9382 0.9382 1.4219 1.4219 1.5357 1.5357 1.5883 1.5883 1.8214 1.8214 2.2052 2.2052 3.1389 3.1389 6.5416 6.5416 6.9403 6.9403 8.9122 8.9122 8.9560 8.9560 k = 0.3462 0.3462-0.0000 ( 15880 PWs) bands (ev): -17.9052 -17.9052 -17.9034 -17.9034 -16.8757 -16.8757 -16.8719 -16.8719 -16.8577 -16.8577 -16.1382 -16.1382 -10.6502 -10.6502 -10.4574 -10.4574 -10.3864 -10.3864 -4.8790 -4.8790 -3.4386 -3.4386 -3.4120 -3.4120 -3.0959 -3.0959 -0.3269 -0.3269 0.7045 0.7045 0.9117 0.9117 1.4146 1.4146 1.5446 1.5446 1.5974 1.5974 1.8312 1.8312 2.1906 2.1906 3.0321 3.0321 6.6654 6.6654 7.0664 7.0664 8.8561 8.8561 8.9649 8.9649 k = 0.3333 0.3333-0.0000 ( 15870 PWs) bands (ev): -17.9052 -17.9052 -17.9035 -17.9035 -16.8758 -16.8758 -16.8722 -16.8722 -16.8576 -16.8576 -16.1383 -16.1383 -10.6628 -10.6628 -10.4506 -10.4506 -10.3792 -10.3792 -4.8786 -4.8786 -3.4374 -3.4374 -3.4121 -3.4121 -3.0525 -3.0525 -0.3367 -0.3367 0.6557 0.6557 0.8975 0.8975 1.4083 1.4083 1.5535 1.5535 1.6074 1.6074 1.8401 1.8401 2.1764 2.1764 2.9267 2.9267 6.7938 6.7938 7.1947 7.1947 8.7920 8.7920 8.9757 8.9757 k = 0.3205 0.3205-0.0000 ( 15870 PWs) bands (ev): -17.9052 -17.9052 -17.9036 -17.9036 -16.8759 -16.8759 -16.8725 -16.8725 -16.8576 -16.8576 -16.1385 -16.1385 -10.6753 -10.6753 -10.4435 -10.4435 -10.3723 -10.3723 -4.8782 -4.8782 -3.4363 -3.4363 -3.4121 -3.4121 -3.0059 -3.0059 -0.3467 -0.3467 0.5971 0.5971 0.8901 0.8901 1.4034 1.4034 1.5624 1.5624 1.6178 1.6178 1.8483 1.8483 2.1625 2.1625 2.8238 2.8238 6.9260 6.9260 7.3242 7.3242 8.7233 8.7233 8.9834 8.9834 k = 0.3077 0.3077-0.0000 ( 15870 PWs) bands (ev): -17.9053 -17.9053 -17.9038 -17.9038 -16.8760 -16.8760 -16.8727 -16.8727 -16.8576 -16.8576 -16.1386 -16.1386 -10.6876 -10.6876 -10.4361 -10.4361 -10.3659 -10.3659 -4.8779 -4.8779 -3.4353 -3.4353 -3.4122 -3.4122 -2.9562 -2.9562 -0.3568 -0.3568 0.5331 0.5331 0.8845 0.8845 1.4004 1.4004 1.5712 1.5712 1.6282 1.6282 1.8557 1.8557 2.1493 2.1493 2.7245 2.7245 7.0614 7.0614 7.4537 7.4537 8.6514 8.6514 8.9683 8.9683 k = 0.2949 0.2949-0.0000 ( 15878 PWs) bands (ev): -17.9053 -17.9053 -17.9039 -17.9039 -16.8761 -16.8761 -16.8730 -16.8730 -16.8576 -16.8576 -16.1388 -16.1388 -10.6998 -10.6998 -10.4285 -10.4285 -10.3597 -10.3597 -4.8777 -4.8777 -3.4345 -3.4345 -3.4124 -3.4124 -2.9036 -2.9036 -0.3669 -0.3669 0.4664 0.4664 0.8776 0.8776 1.3998 1.3998 1.5798 1.5798 1.6385 1.6385 1.8624 1.8624 2.1368 2.1368 2.6297 2.6297 7.1995 7.1995 7.5821 7.5821 8.5778 8.5778 8.9170 8.9170 k = 0.2821 0.2821-0.0000 ( 15888 PWs) bands (ev): -17.9054 -17.9054 -17.9040 -17.9040 -16.8762 -16.8762 -16.8733 -16.8733 -16.8576 -16.8576 -16.1389 -16.1389 -10.7116 -10.7116 -10.4207 -10.4207 -10.3539 -10.3539 -4.8775 -4.8775 -3.4339 -3.4339 -3.4127 -3.4127 -2.8480 -2.8480 -0.3769 -0.3769 0.3986 0.3986 0.8670 0.8670 1.4020 1.4020 1.5881 1.5881 1.6482 1.6482 1.8685 1.8685 2.1250 2.1250 2.5407 2.5407 7.3395 7.3395 7.7073 7.7073 8.5042 8.5042 8.8620 8.8620 k = 0.2692 0.2692-0.0000 ( 15882 PWs) bands (ev): -17.9054 -17.9054 -17.9041 -17.9041 -16.8762 -16.8762 -16.8736 -16.8736 -16.8576 -16.8576 -16.1391 -16.1391 -10.7233 -10.7233 -10.4126 -10.4126 -10.3485 -10.3485 -4.8774 -4.8774 -3.4334 -3.4334 -3.4131 -3.4131 -2.7896 -2.7896 -0.3867 -0.3867 0.3307 0.3307 0.8510 0.8510 1.4073 1.4073 1.5959 1.5959 1.6574 1.6574 1.8739 1.8739 2.1142 2.1142 2.4586 2.4586 7.4805 7.4805 7.8262 7.8262 8.4336 8.4336 8.8094 8.8094 k = 0.2564 0.2564-0.0000 ( 15878 PWs) bands (ev): -17.9055 -17.9055 -17.9043 -17.9043 -16.8763 -16.8763 -16.8738 -16.8738 -16.8576 -16.8576 -16.1393 -16.1393 -10.7346 -10.7346 -10.4045 -10.4045 -10.3433 -10.3433 -4.8774 -4.8774 -3.4331 -3.4331 -3.4136 -3.4136 -2.7284 -2.7284 -0.3964 -0.3964 0.2634 0.2634 0.8284 0.8284 1.4157 1.4157 1.6031 1.6031 1.6657 1.6657 1.8787 1.8787 2.1044 2.1044 2.3846 2.3846 7.6213 7.6213 7.9323 7.9323 8.3721 8.3721 8.7607 8.7607 k = 0.2436 0.2436-0.0000 ( 15860 PWs) bands (ev): -17.9055 -17.9055 -17.9044 -17.9044 -16.8764 -16.8764 -16.8741 -16.8741 -16.8576 -16.8576 -16.1394 -16.1394 -10.7455 -10.7455 -10.3964 -10.3964 -10.3385 -10.3385 -4.8774 -4.8774 -3.4329 -3.4329 -3.4143 -3.4143 -2.6646 -2.6646 -0.4057 -0.4057 0.1974 0.1974 0.7981 0.7981 1.4270 1.4270 1.6093 1.6093 1.6732 1.6732 1.8830 1.8830 2.0956 2.0956 2.3196 2.3196 7.7595 7.7595 8.0110 8.0110 8.3333 8.3333 8.7181 8.7181 k = 0.2308 0.2308-0.0000 ( 15866 PWs) bands (ev): -17.9055 -17.9055 -17.9045 -17.9045 -16.8765 -16.8765 -16.8744 -16.8744 -16.8575 -16.8575 -16.1396 -16.1396 -10.7561 -10.7561 -10.3882 -10.3882 -10.3339 -10.3339 -4.8775 -4.8775 -3.4329 -3.4329 -3.4151 -3.4151 -2.5983 -2.5983 -0.4147 -0.4147 0.1329 0.1329 0.7596 0.7596 1.4410 1.4410 1.6146 1.6146 1.6798 1.6798 1.8868 1.8868 2.0878 2.0878 2.2643 2.2643 7.8860 7.8860 8.0453 8.0453 8.3371 8.3371 8.6846 8.6846 k = 0.2179 0.2179-0.0000 ( 15862 PWs) bands (ev): -17.9056 -17.9056 -17.9047 -17.9047 -16.8766 -16.8766 -16.8747 -16.8747 -16.8575 -16.8575 -16.1398 -16.1398 -10.7663 -10.7663 -10.3800 -10.3800 -10.3297 -10.3297 -4.8777 -4.8777 -3.4330 -3.4330 -3.4161 -3.4161 -2.5295 -2.5295 -0.4234 -0.4234 0.0703 0.0703 0.7126 0.7126 1.4571 1.4571 1.6187 1.6187 1.6858 1.6858 1.8902 1.8902 2.0811 2.0811 2.2191 2.2191 7.9455 7.9455 8.0905 8.0905 8.3707 8.3707 8.6419 8.6419 k = 0.2051 0.2051-0.0000 ( 15878 PWs) bands (ev): -17.9056 -17.9056 -17.9048 -17.9048 -16.8767 -16.8767 -16.8750 -16.8750 -16.8575 -16.8575 -16.1399 -16.1399 -10.7761 -10.7761 -10.3720 -10.3720 -10.3257 -10.3257 -4.8780 -4.8780 -3.4332 -3.4332 -3.4173 -3.4173 -2.4585 -2.4585 -0.4316 -0.4316 0.0101 0.0101 0.6573 0.6573 1.4748 1.4748 1.6219 1.6219 1.6913 1.6913 1.8933 1.8933 2.0754 2.0754 2.1838 2.1838 7.9090 7.9090 8.1998 8.1998 8.3935 8.3935 8.5801 8.5801 k = 0.1923 0.1923-0.0000 ( 15878 PWs) bands (ev): -17.9057 -17.9057 -17.9049 -17.9049 -16.8768 -16.8768 -16.8753 -16.8753 -16.8575 -16.8575 -16.1401 -16.1401 -10.7854 -10.7854 -10.3641 -10.3641 -10.3221 -10.3221 -4.8783 -4.8783 -3.4335 -3.4335 -3.4187 -3.4187 -2.3853 -2.3853 -0.4394 -0.4394 -0.0477 -0.0477 0.5942 0.5942 1.4934 1.4934 1.6243 1.6243 1.6963 1.6963 1.8962 1.8962 2.0707 2.0707 2.1576 2.1576 7.8470 7.8470 8.3052 8.3052 8.3948 8.3948 8.5291 8.5291 k = 0.1795 0.1795-0.0000 ( 15858 PWs) bands (ev): -17.9057 -17.9057 -17.9051 -17.9051 -16.8769 -16.8769 -16.8755 -16.8755 -16.8575 -16.8575 -16.1402 -16.1402 -10.7943 -10.7943 -10.3565 -10.3565 -10.3187 -10.3187 -4.8787 -4.8787 -3.4338 -3.4338 -3.4202 -3.4202 -2.3101 -2.3101 -0.4468 -0.4468 -0.1026 -0.1026 0.5240 0.5240 1.5122 1.5122 1.6266 1.6266 1.7010 1.7010 1.8992 1.8992 2.0674 2.0674 2.1392 2.1392 7.7791 7.7791 8.3376 8.3376 8.3950 8.3950 8.5334 8.5334 k = 0.1667 0.1667-0.0000 ( 15838 PWs) bands (ev): -17.9057 -17.9057 -17.9052 -17.9052 -16.8770 -16.8770 -16.8758 -16.8758 -16.8575 -16.8575 -16.1404 -16.1404 -10.8026 -10.8026 -10.3491 -10.3491 -10.3155 -10.3155 -4.8792 -4.8792 -3.4342 -3.4342 -3.4218 -3.4218 -2.2332 -2.2332 -0.4537 -0.4537 -0.1546 -0.1546 0.4477 0.4477 1.5305 1.5305 1.6295 1.6295 1.7052 1.7052 1.9023 1.9023 2.0656 2.0656 2.1270 2.1270 7.7101 7.7101 8.3131 8.3131 8.3599 8.3599 8.6150 8.6150 k = 0.1538 0.1538-0.0000 ( 15848 PWs) bands (ev): -17.9058 -17.9058 -17.9053 -17.9053 -16.8770 -16.8770 -16.8760 -16.8760 -16.8575 -16.8575 -16.1405 -16.1405 -10.8104 -10.8104 -10.3420 -10.3420 -10.3126 -10.3126 -4.8796 -4.8796 -3.4346 -3.4346 -3.4235 -3.4235 -2.1546 -2.1546 -0.4601 -0.4601 -0.2034 -0.2034 0.3664 0.3664 1.5473 1.5473 1.6335 1.6335 1.7089 1.7089 1.9056 1.9056 2.0656 2.0656 2.1193 2.1193 7.6423 7.6423 8.2784 8.2784 8.3111 8.3111 8.7009 8.7009 k = 0.1410 0.1410-0.0000 ( 15850 PWs) bands (ev): -17.9058 -17.9058 -17.9054 -17.9054 -16.8771 -16.8771 -16.8762 -16.8762 -16.8575 -16.8575 -16.1407 -16.1407 -10.8177 -10.8177 -10.3353 -10.3353 -10.3100 -10.3100 -4.8801 -4.8801 -3.4350 -3.4350 -3.4252 -3.4252 -2.0748 -2.0748 -0.4660 -0.4660 -0.2489 -0.2489 0.2811 0.2811 1.5619 1.5619 1.6394 1.6394 1.7121 1.7121 1.9093 1.9093 2.0675 2.0675 2.1149 2.1149 7.5768 7.5768 8.2414 8.2414 8.2623 8.2623 8.7576 8.7576 k = 0.1282 0.1282-0.0000 ( 15850 PWs) bands (ev): -17.9058 -17.9058 -17.9055 -17.9055 -16.8772 -16.8772 -16.8765 -16.8765 -16.8574 -16.8574 -16.1408 -16.1408 -10.8244 -10.8244 -10.3289 -10.3289 -10.3076 -10.3076 -4.8806 -4.8806 -3.4355 -3.4355 -3.4270 -3.4270 -1.9939 -1.9939 -0.4714 -0.4714 -0.2909 -0.2909 0.1930 0.1930 1.5738 1.5738 1.6475 1.6475 1.7147 1.7147 1.9134 1.9134 2.0710 2.0710 2.1126 2.1126 7.5146 7.5146 8.2039 8.2039 8.2164 8.2164 8.7731 8.7731 k = 0.1154 0.1154-0.0000 ( 15846 PWs) bands (ev): -17.9059 -17.9059 -17.9056 -17.9056 -16.8773 -16.8773 -16.8767 -16.8767 -16.8574 -16.8574 -16.1409 -16.1409 -10.8305 -10.8305 -10.3231 -10.3231 -10.3055 -10.3055 -4.8812 -4.8812 -3.4359 -3.4359 -3.4288 -3.4288 -1.9125 -1.9125 -0.4762 -0.4762 -0.3293 -0.3293 0.1032 0.1032 1.5830 1.5830 1.6573 1.6573 1.7168 1.7168 1.9178 1.9178 2.0759 2.0759 2.1118 2.1118 7.4563 7.4563 8.1671 8.1671 8.1743 8.1743 8.7620 8.7620 k = 0.1026 0.1026-0.0000 ( 15842 PWs) bands (ev): -17.9059 -17.9059 -17.9057 -17.9057 -16.8773 -16.8773 -16.8768 -16.8768 -16.8574 -16.8574 -16.1411 -16.1411 -10.8360 -10.8360 -10.3177 -10.3177 -10.3036 -10.3036 -4.8817 -4.8817 -3.4363 -3.4363 -3.4305 -3.4305 -1.8309 -1.8309 -0.4806 -0.4806 -0.3639 -0.3639 0.0129 0.0129 1.5901 1.5901 1.6681 1.6681 1.7182 1.7182 1.9224 1.9224 2.0818 2.0818 2.1119 2.1119 7.4025 7.4025 8.1315 8.1315 8.1366 8.1366 8.7422 8.7422 k = 0.0897 0.0897-0.0000 ( 15840 PWs) bands (ev): -17.9059 -17.9059 -17.9057 -17.9057 -16.8774 -16.8774 -16.8770 -16.8770 -16.8574 -16.8574 -16.1412 -16.1412 -10.8409 -10.8409 -10.3129 -10.3129 -10.3019 -10.3019 -4.8822 -4.8822 -3.4367 -3.4367 -3.4321 -3.4321 -1.7501 -1.7501 -0.4844 -0.4844 -0.3947 -0.3947 -0.0767 -0.0767 1.5956 1.5956 1.6789 1.6789 1.7192 1.7192 1.9272 1.9272 2.0882 2.0882 2.1126 2.1126 7.3537 7.3537 8.0982 8.0982 8.1032 8.1032 8.7210 8.7210 k = 0.0769 0.0769-0.0000 ( 15850 PWs) bands (ev): -17.9059 -17.9059 -17.9058 -17.9058 -16.8774 -16.8774 -16.8771 -16.8771 -16.8574 -16.8574 -16.1412 -16.1412 -10.8452 -10.8452 -10.3086 -10.3086 -10.3004 -10.3004 -4.8826 -4.8826 -3.4371 -3.4371 -3.4336 -3.4336 -1.6709 -1.6709 -0.4877 -0.4877 -0.4216 -0.4216 -0.1643 -0.1643 1.6000 1.6000 1.6892 1.6892 1.7198 1.7198 1.9319 1.9319 2.0948 2.0948 2.1136 2.1136 7.3105 7.3105 8.0684 8.0684 8.0734 8.0734 8.7009 8.7009 k = 0.0641 0.0641-0.0000 ( 15832 PWs) bands (ev): -17.9060 -17.9060 -17.9059 -17.9059 -16.8775 -16.8775 -16.8773 -16.8773 -16.8574 -16.8574 -16.1413 -16.1413 -10.8488 -10.8488 -10.3049 -10.3049 -10.2992 -10.2992 -4.8830 -4.8830 -3.4374 -3.4374 -3.4349 -3.4349 -1.5947 -1.5947 -0.4906 -0.4906 -0.4444 -0.4444 -0.2480 -0.2480 1.6036 1.6036 1.6984 1.6984 1.7202 1.7202 1.9363 1.9363 2.1011 2.1011 2.1148 2.1148 7.2731 7.2731 8.0429 8.0429 8.0472 8.0472 8.6828 8.6828 k = 0.0513 0.0513-0.0000 ( 15826 PWs) bands (ev): -17.9060 -17.9060 -17.9059 -17.9059 -16.8775 -16.8775 -16.8774 -16.8774 -16.8574 -16.8574 -16.1414 -16.1414 -10.8518 -10.8518 -10.3019 -10.3019 -10.2982 -10.2982 -4.8833 -4.8833 -3.4377 -3.4377 -3.4361 -3.4361 -1.5237 -1.5237 -0.4929 -0.4929 -0.4632 -0.4632 -0.3255 -0.3255 1.6065 1.6065 1.7061 1.7061 1.7203 1.7203 1.9403 1.9403 2.1068 2.1068 2.1158 2.1158 7.2419 7.2419 8.0219 8.0219 8.0251 8.0251 8.6675 8.6675 k = 0.0385 0.0385-0.0000 ( 15836 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8774 -16.8774 -16.8574 -16.8574 -16.1414 -16.1414 -10.8542 -10.8542 -10.2995 -10.2995 -10.2974 -10.2974 -4.8836 -4.8836 -3.4379 -3.4379 -3.4370 -3.4370 -1.4608 -1.4608 -0.4946 -0.4946 -0.4779 -0.4779 -0.3937 -0.3937 1.6087 1.6087 1.7123 1.7123 1.7204 1.7204 1.9435 1.9435 2.1116 2.1116 2.1168 2.1168 7.2174 7.2174 8.0054 8.0054 8.0075 8.0075 8.6554 8.6554 k = 0.0256 0.0256-0.0000 ( 15850 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8558 -10.8558 -10.2978 -10.2978 -10.2969 -10.2969 -4.8838 -4.8838 -3.4381 -3.4381 -3.4377 -3.4377 -1.4101 -1.4101 -0.4960 -0.4960 -0.4884 -0.4884 -0.4483 -0.4483 1.6103 1.6103 1.7167 1.7167 1.7203 1.7203 1.9460 1.9460 2.1152 2.1152 2.1175 2.1175 7.1997 7.1997 7.9936 7.9936 7.9946 7.9946 8.6464 8.6465 k = 0.0128 0.0128-0.0000 ( 15849 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8568 -10.8568 -10.2968 -10.2968 -10.2965 -10.2965 -4.8839 -4.8839 -3.4382 -3.4382 -3.4381 -3.4381 -1.3765 -1.3765 -0.4969 -0.4969 -0.4946 -0.4946 -0.4841 -0.4841 1.6113 1.6113 1.7194 1.7194 1.7203 1.7203 1.9475 1.9475 2.1174 2.1174 2.1180 2.1180 7.1890 7.1890 7.9865 7.9865 7.9868 7.9868 8.6412 8.6413 k = 0.0000 0.0000 0.0000 ( 15895 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8572 -10.8572 -10.2964 -10.2964 -10.2964 -10.2964 -4.8840 -4.8840 -3.4382 -3.4382 -3.4382 -3.4382 -1.3647 -1.3647 -0.4975 -0.4975 -0.4975 -0.4975 -0.4956 -0.4956 1.6116 1.6116 1.7203 1.7203 1.7203 1.7203 1.9480 1.9480 2.1181 2.1181 2.1181 2.1181 7.1854 7.1854 7.9841 7.9841 7.9841 7.9841 8.6392 8.6392 k = 0.0000 0.0000 0.0000 ( 15895 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8572 -10.8572 -10.2964 -10.2964 -10.2964 -10.2964 -4.8840 -4.8840 -3.4382 -3.4382 -3.4382 -3.4382 -1.3647 -1.3647 -0.4975 -0.4975 -0.4975 -0.4975 -0.4956 -0.4956 1.6116 1.6116 1.7203 1.7203 1.7203 1.7203 1.9480 1.9480 2.1181 2.1181 2.1181 2.1181 7.1854 7.1854 7.9841 7.9841 7.9841 7.9841 8.6392 8.6392 k = 0.0106 0.0106 0.0106 ( 15843 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8568 -10.8568 -10.2967 -10.2967 -10.2967 -10.2967 -4.8839 -4.8839 -3.4382 -3.4382 -3.4380 -3.4380 -1.3769 -1.3769 -0.4960 -0.4960 -0.4947 -0.4947 -0.4844 -0.4844 1.6113 1.6113 1.7193 1.7193 1.7204 1.7204 1.9475 1.9475 2.1173 2.1173 2.1180 2.1180 7.1891 7.1891 7.9867 7.9867 7.9868 7.9868 8.6412 8.6413 k = 0.0213 0.0213 0.0213 ( 15840 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1415 -16.1415 -10.8558 -10.8558 -10.2974 -10.2974 -10.2974 -10.2974 -4.8838 -4.8838 -3.4381 -3.4381 -3.4376 -3.4376 -1.4116 -1.4116 -0.4915 -0.4915 -0.4899 -0.4899 -0.4492 -0.4492 1.6103 1.6103 1.7163 1.7163 1.7206 1.7206 1.9459 1.9459 2.1149 2.1149 2.1177 2.1177 7.2001 7.2001 7.9942 7.9942 7.9946 7.9946 8.6470 8.6471 k = 0.0319 0.0319 0.0319 ( 15825 PWs) bands (ev): -17.9060 -17.9060 -17.9060 -17.9060 -16.8775 -16.8775 -16.8775 -16.8775 -16.8574 -16.8574 -16.1414 -16.1414 -10.8541 -10.8541 -10.2986 -10.2986 -10.2985 -10.2985 -4.8836 -4.8836 -3.4380 -3.4380 -3.4369 -3.4369 -1.4643 -1.4643 -0.4840 -0.4840 -0.4821 -0.4821 -0.3957 -0.3957 1.6086 1.6086 1.7114 1.7114 1.7209 1.7209 1.9434 1.9434 2.1110 2.1110 2.1171 2.1171 7.2184 7.2184 8.0066 8.0066 8.0076 8.0076 8.6565 8.6566 k = 0.0426 0.0426 0.0426 ( 15816 PWs) bands (ev): -17.9059 -17.9059 -17.9059 -17.9059 -16.8774 -16.8774 -16.8774 -16.8774 -16.8574 -16.8574 -16.1414 -16.1414 -10.8517 -10.8517 -10.3002 -10.3002 -10.3001 -10.3001 -4.8833 -4.8833 -3.4378 -3.4378 -3.4359 -3.4359 -1.5298 -1.5298 -0.4736 -0.4736 -0.4710 -0.4710 -0.3292 -0.3292 1.6064 1.6064 1.7045 1.7045 1.7212 1.7212 1.9402 1.9402 2.1059 2.1059 2.1164 2.1164 7.2437 7.2437 8.0238 8.0238 8.0255 8.0255 8.6695 8.6695 k = 0.0532 0.0532 0.0532 ( 15828 PWs) bands (ev): -17.9059 -17.9059 -17.9059 -17.9059 -16.8774 -16.8774 -16.8774 -16.8774 -16.8574 -16.8574 -16.1413 -16.1413 -10.8486 -10.8486 -10.3023 -10.3023 -10.3022 -10.3022 -4.8830 -4.8830 -3.4376 -3.4376 -3.4346 -3.4346 -1.6041 -1.6041 -0.4602 -0.4602 -0.4569 -0.4569 -0.2537 -0.2537 1.6035 1.6035 1.6957 1.6957 1.7214 1.7214 1.9364 1.9364 2.0999 2.0999 2.1155 2.1155 7.2756 7.2756 8.0453 8.0453 8.0480 8.0480 8.6855 8.6855 k = 0.0638 0.0638 0.0638 ( 15828 PWs) bands (ev): -17.9059 -17.9059 -17.9059 -17.9059 -16.8773 -16.8773 -16.8773 -16.8773 -16.8574 -16.8574 -16.1412 -16.1412 -10.8448 -10.8448 -10.3049 -10.3049 -10.3047 -10.3047 -4.8826 -4.8826 -3.4374 -3.4374 -3.4332 -3.4332 -1.6842 -1.6842 -0.4438 -0.4438 -0.4397 -0.4397 -0.1725 -0.1725 1.6002 1.6002 1.6850 1.6850 1.7211 1.7211 1.9324 1.9324 2.0932 2.0932 2.1147 2.1147 7.3139 7.3139 8.0708 8.0708 8.0748 8.0748 8.7037 8.7037 k = 0.0745 0.0745 0.0745 ( 15834 PWs) bands (ev): -17.9058 -17.9058 -17.9058 -17.9058 -16.8772 -16.8772 -16.8772 -16.8772 -16.8574 -16.8574 -16.1411 -16.1411 -10.8404 -10.8404 -10.3078 -10.3078 -10.3076 -10.3076 -4.8821 -4.8821 -3.4372 -3.4372 -3.4315 -3.4315 -1.7682 -1.7682 -0.4245 -0.4245 -0.4194 -0.4194 -0.0878 -0.0878 1.5964 1.5964 1.6727 1.6727 1.7203 1.7203 1.9285 1.9285 2.0865 2.0865 2.1139 2.1139 7.3580 7.3580 8.1000 8.1000 8.1055 8.1055 8.7229 8.7229 k = 0.0851 0.0851 0.0851 ( 15843 PWs) bands (ev): -17.9058 -17.9058 -17.9058 -17.9058 -16.8771 -16.8771 -16.8771 -16.8771 -16.8574 -16.8574 -16.1410 -16.1410 -10.8353 -10.8353 -10.3112 -10.3112 -10.3109 -10.3109 -4.8817 -4.8817 -3.4370 -3.4370 -3.4297 -3.4297 -1.8545 -1.8545 -0.4023 -0.4023 -0.3960 -0.3960 -0.0014 -0.0014 1.5924 1.5924 1.6586 1.6586 1.7186 1.7186 1.9252 1.9252 2.0801 2.0801 2.1133 2.1133 7.4074 7.4074 8.1324 8.1324 8.1395 8.1395 8.7413 8.7413 k = 0.0957 0.0957 0.0957 ( 15843 PWs) bands (ev): -17.9057 -17.9057 -17.9057 -17.9057 -16.8769 -16.8769 -16.8769 -16.8769 -16.8574 -16.8574 -16.1409 -16.1409 -10.8296 -10.8296 -10.3150 -10.3150 -10.3147 -10.3147 -4.8812 -4.8812 -3.4369 -3.4369 -3.4278 -3.4278 -1.9421 -1.9421 -0.3773 -0.3773 -0.3696 -0.3696 0.0855 0.0855 1.5882 1.5882 1.6431 1.6431 1.7157 1.7157 1.9229 1.9229 2.0745 2.0745 2.1128 2.1128 7.4615 7.4615 8.1673 8.1673 8.1762 8.1762 8.7555 8.7555 k = 0.1064 0.1064 0.1064 ( 15849 PWs) bands (ev): -17.9057 -17.9057 -17.9057 -17.9057 -16.8768 -16.8768 -16.8768 -16.8768 -16.8574 -16.8574 -16.1408 -16.1408 -10.8233 -10.8233 -10.3192 -10.3192 -10.3187 -10.3187 -4.8807 -4.8807 -3.4368 -3.4368 -3.4259 -3.4259 -2.0305 -2.0305 -0.3495 -0.3495 -0.3403 -0.3403 0.1716 0.1716 1.5840 1.5840 1.6261 1.6261 1.7116 1.7116 1.9222 1.9222 2.0703 2.0703 2.1127 2.1127 7.5195 7.5195 8.2041 8.2041 8.2150 8.2150 8.7600 8.7600 k = 0.1170 0.1170 0.1170 ( 15873 PWs) bands (ev): -17.9056 -17.9056 -17.9056 -17.9056 -16.8766 -16.8766 -16.8766 -16.8766 -16.8575 -16.8575 -16.1406 -16.1406 -10.8164 -10.8164 -10.3237 -10.3237 -10.3232 -10.3232 -4.8803 -4.8803 -3.4367 -3.4367 -3.4239 -3.4239 -2.1190 -2.1190 -0.3189 -0.3189 -0.3080 -0.3080 0.2560 0.2560 1.5800 1.5800 1.6079 1.6079 1.7062 1.7062 1.9236 1.9236 2.0679 2.0679 2.1129 2.1129 7.5806 7.5806 8.2422 8.2422 8.2547 8.2547 8.7471 8.7471 k = 0.1277 0.1277 0.1277 ( 15873 PWs) bands (ev): -17.9055 -17.9055 -17.9055 -17.9055 -16.8765 -16.8765 -16.8765 -16.8765 -16.8575 -16.8575 -16.1405 -16.1405 -10.8089 -10.8089 -10.3286 -10.3286 -10.3279 -10.3279 -4.8799 -4.8799 -3.4368 -3.4368 -3.4220 -3.4220 -2.2073 -2.2073 -0.2855 -0.2855 -0.2728 -0.2728 0.3376 0.3376 1.5761 1.5761 1.5887 1.5887 1.6999 1.6999 1.9272 1.9272 2.0678 2.0678 2.1135 2.1135 7.6438 7.6438 8.2803 8.2803 8.2935 8.2935 8.7109 8.7109 k = 0.1383 0.1383 0.1383 ( 15870 PWs) bands (ev): -17.9054 -17.9054 -17.9054 -17.9054 -16.8763 -16.8763 -16.8763 -16.8763 -16.8575 -16.8575 -16.1403 -16.1403 -10.8008 -10.8008 -10.3337 -10.3337 -10.3330 -10.3330 -4.8795 -4.8795 -3.4369 -3.4369 -3.4202 -3.4202 -2.2950 -2.2950 -0.2496 -0.2496 -0.2349 -0.2349 0.4153 0.4153 1.5685 1.5685 1.5718 1.5718 1.6938 1.6938 1.9335 1.9335 2.0705 2.0705 2.1146 2.1146 7.7080 7.7080 8.3171 8.3171 8.3274 8.3274 8.6554 8.6554 k = 0.1489 0.1489 0.1489 ( 15876 PWs) bands (ev): -17.9053 -17.9053 -17.9053 -17.9053 -16.8761 -16.8761 -16.8761 -16.8761 -16.8575 -16.8575 -16.1402 -16.1402 -10.7922 -10.7922 -10.3392 -10.3392 -10.3383 -10.3383 -4.8793 -4.8793 -3.4372 -3.4372 -3.4185 -3.4185 -2.3819 -2.3819 -0.2110 -0.2110 -0.1941 -0.1941 0.4881 0.4881 1.5476 1.5476 1.5665 1.5665 1.6892 1.6892 1.9424 1.9424 2.0765 2.0765 2.1162 2.1162 7.7718 7.7718 8.3461 8.3461 8.3497 8.3497 8.5973 8.5973 k = 0.1596 0.1596 0.1596 ( 15876 PWs) bands (ev): -17.9052 -17.9052 -17.9052 -17.9052 -16.8759 -16.8759 -16.8759 -16.8759 -16.8575 -16.8575 -16.1400 -16.1400 -10.7832 -10.7832 -10.3449 -10.3449 -10.3439 -10.3439 -4.8791 -4.8791 -3.4376 -3.4376 -3.4170 -3.4170 -2.4678 -2.4678 -0.1700 -0.1700 -0.1507 -0.1507 0.5552 0.5552 1.5262 1.5262 1.5591 1.5591 1.6878 1.6878 1.9539 1.9539 2.0866 2.0866 2.1183 2.1183 7.8334 7.8334 8.3268 8.3268 8.3733 8.3733 8.5648 8.5648 k = 0.1702 0.1702 0.1702 ( 15891 PWs) bands (ev): -17.9052 -17.9052 -17.9051 -17.9051 -16.8757 -16.8757 -16.8757 -16.8757 -16.8575 -16.8575 -16.1398 -16.1398 -10.7736 -10.7736 -10.3508 -10.3508 -10.3497 -10.3497 -4.8790 -4.8790 -3.4382 -3.4382 -3.4158 -3.4158 -2.5526 -2.5526 -0.1265 -0.1265 -0.1047 -0.1047 0.6156 0.6156 1.5044 1.5044 1.5484 1.5484 1.6912 1.6912 1.9676 1.9676 2.1019 2.1019 2.1209 2.1209 7.8900 7.8900 8.2597 8.2597 8.3781 8.3781 8.5712 8.5712 k = 0.1809 0.1809 0.1809 ( 15885 PWs) bands (ev): -17.9051 -17.9051 -17.9051 -17.9051 -16.8755 -16.8755 -16.8755 -16.8755 -16.8575 -16.8575 -16.1396 -16.1396 -10.7636 -10.7636 -10.3569 -10.3569 -10.3557 -10.3557 -4.8791 -4.8791 -3.4390 -3.4390 -3.4149 -3.4149 -2.6359 -2.6359 -0.0808 -0.0808 -0.0562 -0.0562 0.6689 0.6689 1.4824 1.4824 1.5343 1.5343 1.6997 1.6997 1.9831 1.9831 2.1234 2.1234 2.1242 2.1242 7.9369 7.9369 8.1665 8.1665 8.3510 8.3510 8.5957 8.5957 k = 0.1915 0.1915 0.1915 ( 15867 PWs) bands (ev): -17.9050 -17.9050 -17.9049 -17.9049 -16.8753 -16.8753 -16.8753 -16.8753 -16.8576 -16.8576 -16.1395 -16.1395 -10.7531 -10.7531 -10.3632 -10.3632 -10.3619 -10.3619 -4.8793 -4.8793 -3.4399 -3.4399 -3.4143 -3.4143 -2.7178 -2.7178 -0.0329 -0.0329 -0.0053 -0.0053 0.7147 0.7147 1.4605 1.4605 1.5170 1.5170 1.7128 1.7128 1.9997 1.9997 2.1280 2.1280 2.1527 2.1527 7.9584 7.9584 8.0741 8.0741 8.2864 8.2864 8.6135 8.6135 k = 0.2021 0.2021 0.2021 ( 15861 PWs) bands (ev): -17.9048 -17.9048 -17.9048 -17.9048 -16.8751 -16.8751 -16.8751 -16.8751 -16.8576 -16.8576 -16.1393 -16.1393 -10.7423 -10.7423 -10.3697 -10.3697 -10.3682 -10.3682 -4.8796 -4.8796 -3.4410 -3.4410 -3.4141 -3.4141 -2.7981 -2.7981 0.0170 0.0170 0.0479 0.0479 0.7532 0.7532 1.4388 1.4388 1.4975 1.4975 1.7291 1.7291 2.0167 2.0167 2.1325 2.1325 2.1912 2.1912 7.9002 7.9002 8.0378 8.0378 8.1932 8.1932 8.6072 8.6072 k = 0.2128 0.2128 0.2128 ( 15861 PWs) bands (ev): -17.9047 -17.9047 -17.9047 -17.9047 -16.8748 -16.8748 -16.8748 -16.8748 -16.8576 -16.8576 -16.1391 -16.1391 -10.7312 -10.7312 -10.3762 -10.3762 -10.3746 -10.3746 -4.8801 -4.8801 -3.4423 -3.4423 -3.4142 -3.4142 -2.8767 -2.8767 0.0689 0.0689 0.1033 0.1033 0.7850 0.7850 1.4175 1.4175 1.4762 1.4762 1.7473 1.7473 2.0336 2.0336 2.1376 2.1376 2.2394 2.2394 7.7883 7.7883 8.0282 8.0282 8.0832 8.0832 8.5921 8.5921 k = 0.2234 0.2234 0.2234 ( 15879 PWs) bands (ev): -17.9046 -17.9046 -17.9046 -17.9046 -16.8746 -16.8746 -16.8746 -16.8746 -16.8576 -16.8576 -16.1389 -16.1389 -10.7197 -10.7197 -10.3828 -10.3828 -10.3811 -10.3811 -4.8808 -4.8808 -3.4438 -3.4438 -3.4148 -3.4148 -2.9535 -2.9535 0.1224 0.1224 0.1606 0.1606 0.8109 0.8109 1.3967 1.3967 1.4540 1.4540 1.7663 1.7663 2.0505 2.0505 2.1433 2.1433 2.2976 2.2976 7.6654 7.6654 7.9640 7.9640 8.0006 8.0006 8.5869 8.5869 k = 0.2340 0.2340 0.2340 ( 15879 PWs) bands (ev): -17.9045 -17.9045 -17.9045 -17.9045 -16.8744 -16.8744 -16.8744 -16.8744 -16.8576 -16.8576 -16.1387 -16.1387 -10.7081 -10.7081 -10.3895 -10.3895 -10.3877 -10.3877 -4.8816 -4.8816 -3.4455 -3.4455 -3.4159 -3.4159 -3.0283 -3.0283 0.1775 0.1775 0.2197 0.2197 0.8318 0.8318 1.3766 1.3766 1.4312 1.4312 1.7853 1.7853 2.0672 2.0672 2.1498 2.1498 2.3651 2.3651 7.5386 7.5386 7.8394 7.8394 7.9504 7.9504 8.5959 8.5959 k = 0.2447 0.2447 0.2447 ( 15861 PWs) bands (ev): -17.9044 -17.9044 -17.9044 -17.9044 -16.8741 -16.8741 -16.8741 -16.8741 -16.8576 -16.8576 -16.1385 -16.1385 -10.6962 -10.6962 -10.3962 -10.3962 -10.3942 -10.3942 -4.8826 -4.8826 -3.4473 -3.4473 -3.4174 -3.4174 -3.1011 -3.1011 0.2338 0.2338 0.2804 0.2804 0.8489 0.8489 1.3575 1.3575 1.4081 1.4081 1.8039 1.8039 2.0840 2.0840 2.1568 2.1568 2.4411 2.4411 7.4097 7.4097 7.7117 7.7117 7.8814 7.8814 8.6160 8.6160 k = 0.2553 0.2553 0.2553 ( 15849 PWs) bands (ev): -17.9043 -17.9043 -17.9043 -17.9043 -16.8739 -16.8739 -16.8739 -16.8739 -16.8576 -16.8576 -16.1383 -16.1383 -10.6841 -10.6841 -10.4028 -10.4028 -10.4008 -10.4008 -4.8837 -4.8837 -3.4494 -3.4494 -3.4194 -3.4194 -3.1718 -3.1718 0.2911 0.2911 0.3424 0.3424 0.8632 0.8632 1.3394 1.3394 1.3851 1.3851 1.8218 1.8218 2.1008 2.1008 2.1645 2.1645 2.5245 2.5245 7.2798 7.2798 7.5824 7.5824 7.7991 7.7991 8.6425 8.6425 k = 0.2660 0.2660 0.2660 ( 15858 PWs) bands (ev): -17.9042 -17.9042 -17.9042 -17.9042 -16.8736 -16.8736 -16.8736 -16.8736 -16.8577 -16.8577 -16.1381 -16.1381 -10.6720 -10.6720 -10.4094 -10.4094 -10.4073 -10.4073 -4.8850 -4.8850 -3.4516 -3.4516 -3.4218 -3.4218 -3.2402 -3.2402 0.3491 0.3491 0.4053 0.4053 0.8755 0.8755 1.3227 1.3227 1.3625 1.3625 1.8391 1.8391 2.1178 2.1178 2.1729 2.1729 2.6143 2.6143 7.1494 7.1494 7.4524 7.4524 7.7076 7.7076 8.6715 8.6715 k = 0.2766 0.2766 0.2766 ( 15846 PWs) bands (ev): -17.9041 -17.9041 -17.9041 -17.9041 -16.8734 -16.8734 -16.8734 -16.8734 -16.8577 -16.8577 -16.1380 -16.1380 -10.6598 -10.6598 -10.4160 -10.4160 -10.4137 -10.4137 -4.8865 -4.8865 -3.4539 -3.4539 -3.4246 -3.4246 -3.3064 -3.3064 0.4075 0.4075 0.4689 0.4689 0.8868 0.8868 1.3075 1.3075 1.3403 1.3403 1.8558 1.8558 2.1349 2.1349 2.1820 2.1820 2.7094 2.7094 7.0191 7.0191 7.3224 7.3224 7.6099 7.6099 8.7006 8.7006 k = 0.2872 0.2872 0.2872 ( 15861 PWs) bands (ev): -17.9040 -17.9040 -17.9040 -17.9040 -16.8732 -16.8732 -16.8732 -16.8732 -16.8577 -16.8577 -16.1378 -16.1378 -10.6476 -10.6476 -10.4224 -10.4224 -10.4200 -10.4200 -4.8881 -4.8881 -3.4564 -3.4564 -3.4279 -3.4279 -3.3702 -3.3702 0.4657 0.4657 0.5323 0.5323 0.8981 0.8981 1.2942 1.2942 1.3189 1.3189 1.8721 1.8721 2.1522 2.1522 2.1917 2.1917 2.8091 2.8091 6.8892 6.8892 7.1930 7.1930 7.5079 7.5079 8.7282 8.7282 k = 0.2979 0.2979 0.2979 ( 15858 PWs) bands (ev): -17.9039 -17.9039 -17.9039 -17.9039 -16.8729 -16.8729 -16.8729 -16.8729 -16.8577 -16.8577 -16.1376 -16.1376 -10.6355 -10.6355 -10.4288 -10.4288 -10.4263 -10.4263 -4.8898 -4.8898 -3.4590 -3.4590 -3.4337 -3.4337 -3.4293 -3.4293 0.5232 0.5232 0.5949 0.5949 0.9102 0.9102 1.2830 1.2830 1.2982 1.2982 1.8881 1.8881 2.1695 2.1695 2.2020 2.2020 2.9125 2.9125 6.7603 6.7603 7.0647 7.0647 7.4029 7.4029 8.7535 8.7535 k = 0.3085 0.3085 0.3085 ( 15846 PWs) bands (ev): -17.9038 -17.9038 -17.9038 -17.9038 -16.8727 -16.8727 -16.8727 -16.8727 -16.8577 -16.8577 -16.1375 -16.1375 -10.6235 -10.6235 -10.4349 -10.4349 -10.4323 -10.4323 -4.8916 -4.8916 -3.4906 -3.4906 -3.4617 -3.4617 -3.4352 -3.4352 0.5795 0.5795 0.6554 0.6554 0.9246 0.9246 1.2743 1.2743 1.2785 1.2785 1.9037 1.9037 2.1868 2.1868 2.2129 2.2129 3.0191 3.0191 6.6327 6.6327 6.9379 6.9379 7.2957 7.2957 8.7759 8.7759 k = 0.3191 0.3191 0.3191 ( 15861 PWs) bands (ev): -17.9037 -17.9037 -17.9037 -17.9037 -16.8725 -16.8725 -16.8725 -16.8725 -16.8577 -16.8577 -16.1373 -16.1373 -10.6117 -10.6117 -10.4409 -10.4409 -10.4382 -10.4382 -4.8935 -4.8935 -3.5467 -3.5467 -3.4644 -3.4644 -3.4395 -3.4395 0.6337 0.6337 0.7117 0.7117 0.9429 0.9429 1.2598 1.2598 1.2686 1.2686 1.9192 1.9192 2.2042 2.2042 2.2245 2.2245 3.1283 3.1283 6.5067 6.5067 6.8132 6.8132 7.1869 7.1869 8.7952 8.7952 k = 0.3298 0.3298 0.3298 ( 15864 PWs) bands (ev): -17.9036 -17.9036 -17.9036 -17.9036 -16.8723 -16.8723 -16.8723 -16.8723 -16.8578 -16.8578 -16.1372 -16.1372 -10.6002 -10.6002 -10.4467 -10.4467 -10.4439 -10.4439 -4.8955 -4.8955 -3.6002 -3.6002 -3.4672 -3.4672 -3.4439 -3.4439 0.6850 0.6850 0.7614 0.7614 0.9676 0.9676 1.2424 1.2424 1.2665 1.2665 1.9346 1.9346 2.2214 2.2214 2.2366 2.2366 3.2397 3.2397 6.3829 6.3829 6.6908 6.6908 7.0769 7.0769 8.8112 8.8112 k = 0.3404 0.3404 0.3404 ( 15867 PWs) bands (ev): -17.9035 -17.9035 -17.9035 -17.9035 -16.8721 -16.8721 -16.8721 -16.8721 -16.8578 -16.8578 -16.1370 -16.1370 -10.5889 -10.5889 -10.4522 -10.4522 -10.4493 -10.4493 -4.8975 -4.8975 -3.6509 -3.6509 -3.4701 -3.4701 -3.4485 -3.4485 0.7325 0.7325 0.8017 0.8017 1.0008 1.0008 1.2264 1.2264 1.2686 1.2686 1.9498 1.9498 2.2386 2.2386 2.2493 2.2493 3.3529 3.3529 6.2615 6.2615 6.5714 6.5714 6.9662 6.9662 8.8241 8.8241 k = 0.3511 0.3511 0.3511 ( 15858 PWs) bands (ev): -17.9034 -17.9034 -17.9034 -17.9034 -16.8719 -16.8719 -16.8719 -16.8719 -16.8578 -16.8578 -16.1369 -16.1369 -10.5780 -10.5780 -10.4575 -10.4575 -10.4546 -10.4546 -4.8996 -4.8996 -3.6987 -3.6987 -3.4729 -3.4729 -3.4532 -3.4532 0.7751 0.7751 0.8320 0.8320 1.0425 1.0425 1.2122 1.2122 1.2756 1.2756 1.9650 1.9650 2.2555 2.2555 2.2625 2.2625 3.4676 3.4676 6.1431 6.1431 6.4553 6.4553 6.8548 6.8548 8.8336 8.8336 k = 0.3617 0.3617 0.3617 ( 15843 PWs) bands (ev): -17.9033 -17.9033 -17.9033 -17.9033 -16.8717 -16.8717 -16.8717 -16.8717 -16.8578 -16.8578 -16.1368 -16.1368 -10.5676 -10.5676 -10.4626 -10.4626 -10.4595 -10.4595 -4.9016 -4.9016 -3.7436 -3.7436 -3.4756 -3.4756 -3.4580 -3.4580 0.8119 0.8119 0.8539 0.8539 1.0896 1.0896 1.2007 1.2007 1.2877 1.2877 1.9801 1.9801 2.2723 2.2723 2.2762 2.2762 3.5835 3.5835 6.0282 6.0282 6.3431 6.3431 6.7431 6.7431 8.8399 8.8399 k = 0.3723 0.3723 0.3723 ( 15855 PWs) bands (ev): -17.9032 -17.9032 -17.9032 -17.9032 -16.8715 -16.8715 -16.8715 -16.8715 -16.8578 -16.8578 -16.1367 -16.1367 -10.5576 -10.5576 -10.4673 -10.4673 -10.4642 -10.4642 -4.9037 -4.9037 -3.7856 -3.7856 -3.4783 -3.4783 -3.4627 -3.4627 0.8425 0.8425 0.8699 0.8699 1.1343 1.1343 1.1967 1.1967 1.3052 1.3052 1.9951 1.9951 2.2887 2.2887 2.2903 2.2903 3.7003 3.7003 5.9171 5.9171 6.2353 6.2353 6.6311 6.6311 8.8428 8.8428 k = 0.3830 0.3830 0.3830 ( 15852 PWs) bands (ev): -17.9031 -17.9031 -17.9031 -17.9031 -16.8713 -16.8713 -16.8713 -16.8713 -16.8578 -16.8578 -16.1366 -16.1366 -10.5482 -10.5482 -10.4717 -10.4717 -10.4685 -10.4685 -4.9057 -4.9057 -3.8244 -3.8244 -3.4809 -3.4809 -3.4673 -3.4673 0.8668 0.8668 0.8823 0.8823 1.1545 1.1545 1.2196 1.2196 1.3275 1.3275 2.0100 2.0100 2.3047 2.3047 2.3048 2.3048 3.8177 3.8177 5.8106 5.8106 6.1324 6.1324 6.5191 6.5191 8.8421 8.8421 k = 0.3936 0.3936 0.3936 ( 15834 PWs) bands (ev): -17.9031 -17.9031 -17.9031 -17.9031 -16.8712 -16.8712 -16.8712 -16.8712 -16.8578 -16.8578 -16.1365 -16.1365 -10.5394 -10.5394 -10.4758 -10.4758 -10.4726 -10.4726 -4.9076 -4.9076 -3.8601 -3.8601 -3.4834 -3.4834 -3.4718 -3.4718 0.8854 0.8854 0.8921 0.8921 1.1521 1.1521 1.2656 1.2656 1.3537 1.3537 2.0247 2.0247 2.3193 2.3193 2.3205 2.3205 3.9355 3.9355 5.7091 5.7091 6.0351 6.0351 6.4072 6.4072 8.8376 8.8376 k = 0.4043 0.4043 0.4043 ( 15834 PWs) bands (ev): -17.9030 -17.9030 -17.9030 -17.9030 -16.8710 -16.8710 -16.8710 -16.8710 -16.8578 -16.8578 -16.1364 -16.1364 -10.5313 -10.5313 -10.4795 -10.4795 -10.4763 -10.4763 -4.9094 -4.9094 -3.8926 -3.8926 -3.4857 -3.4857 -3.4761 -3.4761 0.8990 0.8990 0.9001 0.9001 1.1458 1.1458 1.3146 1.3146 1.3824 1.3824 2.0390 2.0390 2.3339 2.3339 2.3356 2.3356 4.0534 4.0534 5.6132 5.6132 5.9439 5.9439 6.2955 6.2955 8.8291 8.8291 k = 0.4149 0.4149 0.4149 ( 15834 PWs) bands (ev): -17.9029 -17.9029 -17.9029 -17.9029 -16.8709 -16.8709 -16.8709 -16.8709 -16.8578 -16.8578 -16.1363 -16.1363 -10.5239 -10.5239 -10.4829 -10.4829 -10.4796 -10.4796 -4.9111 -4.9111 -3.9219 -3.9219 -3.4879 -3.4879 -3.4801 -3.4801 0.9066 0.9066 0.9087 0.9087 1.1395 1.1395 1.3617 1.3617 1.4121 1.4121 2.0530 2.0530 2.3483 2.3483 2.3502 2.3502 4.1711 4.1711 5.5237 5.5237 5.8596 5.8596 6.1845 6.1845 8.8166 8.8166 k = 0.4255 0.4255 0.4255 ( 15825 PWs) bands (ev): -17.9029 -17.9029 -17.9029 -17.9029 -16.8708 -16.8708 -16.8708 -16.8708 -16.8578 -16.8578 -16.1362 -16.1362 -10.5172 -10.5172 -10.4859 -10.4859 -10.4826 -10.4826 -4.9126 -4.9126 -3.9478 -3.9478 -3.4899 -3.4899 -3.4837 -3.4837 0.9120 0.9120 0.9153 0.9153 1.1339 1.1339 1.4050 1.4050 1.4414 1.4414 2.0662 2.0662 2.3623 2.3623 2.3641 2.3641 4.2882 4.2882 5.4411 5.4411 5.7829 5.7829 6.0744 6.0744 8.8005 8.8005 k = 0.4362 0.4362 0.4362 ( 15834 PWs) bands (ev): -17.9028 -17.9028 -17.9028 -17.9028 -16.8707 -16.8707 -16.8707 -16.8707 -16.8579 -16.8579 -16.1362 -16.1362 -10.5114 -10.5114 -10.4885 -10.4885 -10.4852 -10.4852 -4.9140 -4.9140 -3.9704 -3.9704 -3.4916 -3.4916 -3.4870 -3.4870 0.9164 0.9164 0.9198 0.9198 1.1293 1.1293 1.4438 1.4438 1.4691 1.4691 2.0786 2.0786 2.3756 2.3756 2.3770 2.3770 4.4042 4.4042 5.3658 5.3658 5.7144 5.7144 5.9661 5.9661 8.7820 8.7820 k = 0.4468 0.4468 0.4468 ( 15840 PWs) bands (ev): -17.9028 -17.9028 -17.9028 -17.9028 -16.8706 -16.8706 -16.8706 -16.8706 -16.8579 -16.8579 -16.1361 -16.1361 -10.5065 -10.5065 -10.4906 -10.4906 -10.4874 -10.4874 -4.9153 -4.9153 -3.9896 -3.9896 -3.4931 -3.4931 -3.4899 -3.4899 0.9198 0.9198 0.9227 0.9227 1.1257 1.1257 1.4774 1.4774 1.4940 1.4940 2.0898 2.0898 2.3877 2.3877 2.3888 2.3888 4.5186 4.5186 5.2981 5.2981 5.6549 5.6549 5.8605 5.8605 8.7624 8.7624 k = 0.4574 0.4574 0.4574 ( 15858 PWs) bands (ev): -17.9028 -17.9028 -17.9028 -17.9028 -16.8705 -16.8705 -16.8705 -16.8705 -16.8579 -16.8579 -16.1361 -16.1361 -10.5026 -10.5026 -10.4922 -10.4922 -10.4893 -10.4893 -4.9163 -4.9163 -4.0053 -4.0053 -3.4944 -3.4944 -3.4923 -3.4923 0.9225 0.9225 0.9246 0.9246 1.1229 1.1229 1.5052 1.5052 1.5154 1.5154 2.0996 2.0996 2.3984 2.3984 2.3991 2.3991 4.6304 4.6304 5.2378 5.2378 5.6051 5.6051 5.7596 5.7596 8.7437 8.7437 k = 0.4681 0.4681 0.4681 ( 15831 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8705 -16.8705 -16.8705 -16.8705 -16.8579 -16.8579 -16.1360 -16.1360 -10.4998 -10.4998 -10.4931 -10.4931 -10.4907 -10.4907 -4.9171 -4.9171 -4.0176 -4.0176 -3.4954 -3.4954 -3.4942 -3.4942 0.9244 0.9244 0.9257 0.9257 1.1208 1.1208 1.5271 1.5271 1.5326 1.5326 2.1075 2.1075 2.4072 2.4072 2.4076 2.4076 4.7381 4.7381 5.1834 5.1834 5.5656 5.5656 5.6670 5.6670 8.7274 8.7274 k = 0.4787 0.4787 0.4787 ( 15837 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4984 -10.4984 -10.4932 -10.4932 -10.4917 -10.4917 -4.9177 -4.9177 -4.0264 -4.0264 -3.4961 -3.4961 -3.4956 -3.4956 0.9257 0.9257 0.9263 0.9263 1.1195 1.1195 1.5429 1.5429 1.5452 1.5452 2.1134 2.1134 2.4138 2.4138 2.4140 2.4140 4.8397 4.8397 5.1318 5.1318 5.5370 5.5370 5.5885 5.5885 8.7148 8.7148 k = 0.4894 0.4894 0.4894 ( 15873 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4981 -10.4981 -10.4928 -10.4928 -10.4924 -10.4924 -4.9180 -4.9180 -4.0317 -4.0317 -3.4965 -3.4965 -3.4964 -3.4964 0.9265 0.9265 0.9267 0.9267 1.1187 1.1187 1.5523 1.5523 1.5529 1.5529 2.1171 2.1171 2.4179 2.4179 2.4179 2.4179 4.9318 4.9318 5.0770 5.0770 5.5197 5.5197 5.5338 5.5338 8.7069 8.7069 k = 0.5000 0.5000 0.5000 ( 15984 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4980 -10.4980 -10.4926 -10.4926 -10.4926 -10.4926 -4.9181 -4.9181 -4.0334 -4.0334 -3.4967 -3.4967 -3.4967 -3.4967 0.9268 0.9268 0.9268 0.9268 1.1185 1.1185 1.5555 1.5555 1.5555 1.5555 2.1183 2.1183 2.4193 2.4193 2.4193 2.4193 5.0048 5.0048 5.0181 5.0181 5.5139 5.5139 5.5139 5.5139 8.7042 8.7042 k = 0.5000 0.5000 0.5000 ( 15984 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4980 -10.4980 -10.4926 -10.4926 -10.4926 -10.4926 -4.9181 -4.9181 -4.0334 -4.0334 -3.4967 -3.4967 -3.4967 -3.4967 0.9268 0.9268 0.9268 0.9268 1.1185 1.1185 1.5555 1.5555 1.5555 1.5555 2.1183 2.1183 2.4193 2.4193 2.4193 2.4193 5.0048 5.0048 5.0181 5.0181 5.5139 5.5139 5.5139 5.5139 8.7042 8.7042 k = 0.4872 0.5000 0.4872 ( 15886 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4981 -10.4981 -10.4928 -10.4928 -10.4924 -10.4924 -4.9180 -4.9180 -4.0317 -4.0317 -3.4965 -3.4965 -3.4964 -3.4964 0.9265 0.9265 0.9267 0.9267 1.1187 1.1187 1.5513 1.5513 1.5541 1.5541 2.1171 2.1171 2.4177 2.4177 2.4182 2.4182 4.9334 4.9334 5.0757 5.0757 5.5185 5.5185 5.5343 5.5343 8.7068 8.7068 k = 0.4744 0.5000 0.4744 ( 15854 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8705 -16.8705 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4983 -10.4983 -10.4933 -10.4933 -10.4918 -10.4918 -4.9177 -4.9177 -4.0266 -4.0266 -3.4961 -3.4961 -3.4956 -3.4956 0.9256 0.9256 0.9265 0.9265 1.1195 1.1195 1.5390 1.5390 1.5499 1.5499 2.1136 2.1136 2.4130 2.4130 2.4151 2.4151 4.8447 4.8447 5.1277 5.1277 5.5324 5.5324 5.5906 5.5906 8.7145 8.7145 k = 0.4615 0.5000 0.4615 ( 15838 PWs) bands (ev): -17.9028 -17.9028 -17.9027 -17.9027 -16.8705 -16.8705 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4991 -10.4991 -10.4939 -10.4939 -10.4906 -10.4906 -4.9171 -4.9171 -4.0181 -4.0181 -3.4954 -3.4954 -3.4943 -3.4943 0.9241 0.9241 0.9261 0.9261 1.1208 1.1208 1.5186 1.5186 1.5429 1.5429 2.1078 2.1078 2.4055 2.4055 2.4100 2.4100 4.7489 4.7489 5.1733 5.1733 5.5564 5.5564 5.6723 5.6723 8.7269 8.7269 k = 0.4487 0.5000 0.4487 ( 15858 PWs) bands (ev): -17.9028 -17.9028 -17.9027 -17.9027 -16.8706 -16.8706 -16.8705 -16.8705 -16.8579 -16.8579 -16.1361 -16.1361 -10.5009 -10.5009 -10.4944 -10.4944 -10.4888 -10.4888 -4.9163 -4.9163 -4.0063 -4.0063 -3.4944 -3.4944 -3.4924 -3.4924 0.9220 0.9220 0.9252 0.9252 1.1227 1.1227 1.4907 1.4907 1.5332 1.5332 2.0999 2.0999 2.3953 2.3953 2.4030 2.4030 4.6494 4.6494 5.2166 5.2166 5.5914 5.5914 5.7699 5.7699 8.7434 8.7434 k = 0.4359 0.5000 0.4359 ( 15850 PWs) bands (ev): -17.9028 -17.9028 -17.9028 -17.9028 -16.8707 -16.8707 -16.8705 -16.8705 -16.8579 -16.8579 -16.1361 -16.1361 -10.5036 -10.5036 -10.4947 -10.4947 -10.4862 -10.4862 -4.9153 -4.9153 -3.9910 -3.9910 -3.4932 -3.4932 -3.4901 -3.4901 0.9191 0.9191 0.9235 0.9235 1.1254 1.1254 1.4559 1.4559 1.5209 1.5209 2.0900 2.0900 2.3830 2.3830 2.3945 2.3945 4.5486 4.5486 5.2597 5.2597 5.6382 5.6382 5.8771 5.8771 8.7631 8.7631 k = 0.4231 0.5000 0.4231 ( 15822 PWs) bands (ev): -17.9029 -17.9029 -17.9028 -17.9028 -16.8708 -16.8708 -16.8705 -16.8705 -16.8579 -16.8579 -16.1362 -16.1362 -10.5072 -10.5072 -10.4949 -10.4949 -10.4830 -10.4830 -4.9142 -4.9142 -3.9726 -3.9726 -3.4917 -3.4917 -3.4874 -3.4874 0.9155 0.9155 0.9205 0.9205 1.1290 1.1290 1.4150 1.4150 1.5061 1.5061 2.0784 2.0784 2.3687 2.3687 2.3845 2.3845 4.4480 4.4480 5.3027 5.3027 5.6976 5.6976 5.9903 5.9903 8.7849 8.7849 k = 0.4103 0.5000 0.4103 ( 15836 PWs) bands (ev): -17.9030 -17.9030 -17.9028 -17.9028 -16.8710 -16.8710 -16.8706 -16.8706 -16.8579 -16.8579 -16.1362 -16.1362 -10.5113 -10.5113 -10.4951 -10.4951 -10.4793 -10.4793 -4.9128 -4.9128 -3.9508 -3.9508 -3.4899 -3.4899 -3.4843 -3.4843 0.9111 0.9111 0.9157 0.9157 1.1333 1.1333 1.3694 1.3694 1.4892 1.4892 2.0653 2.0653 2.3527 2.3527 2.3734 2.3734 4.3488 4.3488 5.3452 5.3452 5.7699 5.7699 6.1073 6.1073 8.8075 8.8075 k = 0.3974 0.5000 0.3974 ( 15840 PWs) bands (ev): -17.9030 -17.9030 -17.9028 -17.9028 -16.8711 -16.8711 -16.8706 -16.8706 -16.8578 -16.8578 -16.1363 -16.1363 -10.5162 -10.5162 -10.4954 -10.4954 -10.4749 -10.4749 -4.9113 -4.9113 -3.9259 -3.9259 -3.4879 -3.4879 -3.4808 -3.4808 0.9054 0.9054 0.9084 0.9084 1.1385 1.1385 1.3204 1.3204 1.4705 1.4705 2.0508 2.0508 2.3353 2.3353 2.3613 2.3613 4.2515 4.2515 5.3872 5.3872 5.8543 5.8543 6.2269 6.2269 8.8297 8.8297 k = 0.3846 0.5000 0.3846 ( 15848 PWs) bands (ev): -17.9031 -17.9031 -17.9028 -17.9028 -16.8713 -16.8713 -16.8707 -16.8707 -16.8578 -16.8578 -16.1364 -16.1364 -10.5215 -10.5215 -10.4956 -10.4956 -10.4700 -10.4700 -4.9096 -4.9096 -3.8979 -3.8979 -3.4857 -3.4857 -3.4770 -3.4770 0.8947 0.8947 0.9011 0.9011 1.1443 1.1443 1.2700 1.2700 1.4506 1.4506 2.0352 2.0352 2.3167 2.3167 2.3485 2.3485 4.1569 4.1569 5.4286 5.4286 5.9499 5.9499 6.3482 6.3482 8.8505 8.8505 k = 0.3718 0.5000 0.3718 ( 15832 PWs) bands (ev): -17.9032 -17.9032 -17.9029 -17.9029 -16.8715 -16.8715 -16.8708 -16.8708 -16.8578 -16.8578 -16.1364 -16.1364 -10.5274 -10.5274 -10.4958 -10.4958 -10.4647 -10.4647 -4.9079 -4.9079 -3.8669 -3.8669 -3.4833 -3.4833 -3.4729 -3.4729 0.8766 0.8766 0.8943 0.8943 1.1502 1.1502 1.2205 1.2205 1.4304 1.4304 2.0185 2.0185 2.2970 2.2970 2.3349 2.3349 4.0654 4.0654 5.4698 5.4698 6.0552 6.0552 6.4707 6.4707 8.8691 8.8691 k = 0.3590 0.5000 0.3590 ( 15840 PWs) bands (ev): -17.9033 -17.9033 -17.9029 -17.9029 -16.8717 -16.8717 -16.8708 -16.8708 -16.8578 -16.8578 -16.1365 -16.1365 -10.5337 -10.5337 -10.4961 -10.4961 -10.4588 -10.4588 -4.9060 -4.9060 -3.8329 -3.8329 -3.4807 -3.4807 -3.4687 -3.4687 0.8503 0.8503 0.8869 0.8869 1.1529 1.1529 1.1772 1.1772 1.4110 1.4110 2.0009 2.0009 2.2763 2.2763 2.3207 2.3207 3.9773 3.9773 5.5111 5.5111 6.1688 6.1688 6.5941 6.5941 8.8850 8.8850 k = 0.3462 0.5000 0.3462 ( 15848 PWs) bands (ev): -17.9034 -17.9034 -17.9029 -17.9029 -16.8720 -16.8720 -16.8709 -16.8709 -16.8578 -16.8578 -16.1366 -16.1366 -10.5405 -10.5405 -10.4963 -10.4963 -10.4526 -10.4526 -4.9040 -4.9040 -3.7961 -3.7961 -3.4779 -3.4779 -3.4643 -3.4643 0.8144 0.8144 0.8786 0.8786 1.1253 1.1253 1.1682 1.1682 1.3940 1.3940 1.9825 1.9825 2.2550 2.2550 2.3060 2.3060 3.8928 3.8928 5.5526 5.5526 6.2895 6.2895 6.7180 6.7180 8.8980 8.8980 k = 0.3333 0.5000 0.3333 ( 15846 PWs) bands (ev): -17.9035 -17.9035 -17.9030 -17.9030 -16.8722 -16.8722 -16.8710 -16.8710 -16.8578 -16.8578 -16.1367 -16.1367 -10.5476 -10.5476 -10.4966 -10.4966 -10.4459 -10.4459 -4.9020 -4.9020 -3.7565 -3.7565 -3.4750 -3.4750 -3.4599 -3.4599 0.7687 0.7687 0.8689 0.8689 1.0875 1.0875 1.1732 1.1732 1.3809 1.3809 1.9635 1.9635 2.2331 2.2331 2.2907 2.2907 3.8123 3.8123 5.5944 5.5944 6.4160 6.4160 6.8423 6.8423 8.9081 8.9081 k = 0.3205 0.5000 0.3205 ( 15854 PWs) bands (ev): -17.9037 -17.9037 -17.9030 -17.9030 -16.8725 -16.8725 -16.8711 -16.8711 -16.8578 -16.8578 -16.1368 -16.1368 -10.5550 -10.5550 -10.4968 -10.4968 -10.4390 -10.4390 -4.8999 -4.8999 -3.7144 -3.7144 -3.4719 -3.4719 -3.4554 -3.4554 0.7145 0.7145 0.8571 0.8571 1.0522 1.0522 1.1787 1.1787 1.3733 1.3733 1.9440 1.9440 2.2109 2.2109 2.2749 2.2749 3.7359 3.7359 5.6367 5.6367 6.5474 6.5474 6.9666 6.9666 8.9155 8.9155 k = 0.3077 0.5000 0.3077 ( 15836 PWs) bands (ev): -17.9038 -17.9038 -17.9031 -17.9031 -16.8727 -16.8727 -16.8712 -16.8712 -16.8578 -16.8578 -16.1369 -16.1369 -10.5627 -10.5627 -10.4970 -10.4970 -10.4317 -10.4317 -4.8979 -4.8979 -3.6697 -3.6697 -3.4687 -3.4687 -3.4510 -3.4510 0.6538 0.6538 0.8417 0.8417 1.0194 1.0194 1.1840 1.1840 1.3718 1.3718 1.9241 1.9241 2.1884 2.1884 2.2585 2.2585 3.6637 3.6637 5.6792 5.6792 6.6828 6.6828 7.0910 7.0910 8.9202 8.9202 k = 0.2949 0.5000 0.2949 ( 15824 PWs) bands (ev): -17.9039 -17.9039 -17.9031 -17.9031 -16.8730 -16.8730 -16.8713 -16.8713 -16.8578 -16.8578 -16.1371 -16.1371 -10.5705 -10.5705 -10.4972 -10.4972 -10.4242 -10.4242 -4.8958 -4.8958 -3.6227 -3.6227 -3.4655 -3.4655 -3.4467 -3.4467 0.5887 0.5887 0.8205 0.8205 0.9899 0.9899 1.1895 1.1895 1.3763 1.3763 1.9039 1.9039 2.1659 2.1659 2.2416 2.2416 3.5956 3.5956 5.7220 5.7220 6.8212 6.8212 7.2152 7.2152 8.9224 8.9224 k = 0.2821 0.5000 0.2821 ( 15840 PWs) bands (ev): -17.9040 -17.9040 -17.9031 -17.9031 -16.8733 -16.8733 -16.8714 -16.8714 -16.8578 -16.8578 -16.1372 -16.1372 -10.5785 -10.5785 -10.4974 -10.4974 -10.4164 -10.4164 -4.8937 -4.8937 -3.5735 -3.5735 -3.4621 -3.4621 -3.4426 -3.4426 0.5210 0.5210 0.7907 0.7907 0.9655 0.9655 1.1957 1.1957 1.3860 1.3860 1.8835 1.8835 2.1434 2.1434 2.2242 2.2242 3.5318 3.5318 5.7649 5.7649 6.9619 6.9619 7.3392 7.3392 8.9222 8.9222 k = 0.2692 0.5000 0.2692 ( 15856 PWs) bands (ev): -17.9042 -17.9042 -17.9032 -17.9032 -16.8736 -16.8736 -16.8715 -16.8715 -16.8577 -16.8577 -16.1373 -16.1373 -10.5866 -10.5866 -10.4976 -10.4976 -10.4086 -10.4086 -4.8917 -4.8917 -3.5223 -3.5223 -3.4587 -3.4587 -3.4386 -3.4386 0.4522 0.4522 0.7509 0.7509 0.9477 0.9477 1.2030 1.2030 1.4000 1.4000 1.8631 1.8631 2.1211 2.1211 2.2061 2.2061 3.4721 3.4721 5.8077 5.8077 7.1043 7.1043 7.4629 7.4629 8.9197 8.9197 k = 0.2564 0.5000 0.2564 ( 15860 PWs) bands (ev): -17.9043 -17.9043 -17.9032 -17.9032 -16.8739 -16.8739 -16.8716 -16.8716 -16.8577 -16.8577 -16.1374 -16.1374 -10.5947 -10.5947 -10.4977 -10.4977 -10.4006 -10.4006 -4.8898 -4.8898 -3.4694 -3.4694 -3.4551 -3.4551 -3.4348 -3.4348 0.3831 0.3831 0.7017 0.7017 0.9363 0.9363 1.2115 1.2115 1.4173 1.4173 1.8427 1.8427 2.0992 2.0992 2.1876 2.1876 3.4165 3.4165 5.8503 5.8503 7.2476 7.2476 7.5860 7.5860 8.9151 8.9151 k = 0.2436 0.5000 0.2436 ( 15860 PWs) bands (ev): -17.9044 -17.9044 -17.9033 -17.9033 -16.8742 -16.8742 -16.8717 -16.8717 -16.8577 -16.8577 -16.1376 -16.1376 -10.6028 -10.6028 -10.4978 -10.4978 -10.3925 -10.3925 -4.8879 -4.8879 -3.4521 -3.4521 -3.4314 -3.4314 -3.4141 -3.4141 0.3147 0.3147 0.6447 0.6447 0.9301 0.9301 1.2214 1.2214 1.4371 1.4371 1.8225 1.8225 2.0778 2.0778 2.1686 2.1686 3.3647 3.3647 5.8925 5.8925 7.3911 7.3911 7.7086 7.7086 8.9083 8.9083 k = 0.2308 0.5000 0.2308 ( 15858 PWs) bands (ev): -17.9046 -17.9046 -17.9033 -17.9033 -16.8744 -16.8744 -16.8717 -16.8717 -16.8577 -16.8577 -16.1377 -16.1377 -10.6108 -10.6108 -10.4979 -10.4979 -10.3845 -10.3845 -4.8861 -4.8861 -3.4487 -3.4487 -3.4282 -3.4282 -3.3579 -3.3579 0.2475 0.2475 0.5820 0.5820 0.9278 0.9278 1.2325 1.2325 1.4587 1.4587 1.8025 1.8025 2.0569 2.0569 2.1491 2.1491 3.3167 3.3167 5.9340 5.9340 7.5341 7.5341 7.8304 7.8304 8.8995 8.8995 k = 0.2179 0.5000 0.2179 ( 15866 PWs) bands (ev): -17.9047 -17.9047 -17.9034 -17.9034 -16.8747 -16.8747 -16.8718 -16.8718 -16.8577 -16.8577 -16.1378 -16.1378 -10.6187 -10.6187 -10.4980 -10.4980 -10.3764 -10.3764 -4.8844 -4.8844 -3.4453 -3.4453 -3.4253 -3.4253 -3.3003 -3.3003 0.1821 0.1821 0.5150 0.5150 0.9285 0.9285 1.2447 1.2447 1.4816 1.4816 1.7830 1.7830 2.0366 2.0366 2.1292 2.1292 3.2722 3.2722 5.9747 5.9747 7.6761 7.6761 7.9514 7.9514 8.8887 8.8887 k = 0.2051 0.5000 0.2051 ( 15862 PWs) bands (ev): -17.9048 -17.9048 -17.9034 -17.9034 -16.8750 -16.8750 -16.8719 -16.8719 -16.8577 -16.8577 -16.1380 -16.1380 -10.6265 -10.6265 -10.4980 -10.4980 -10.3685 -10.3685 -4.8828 -4.8828 -3.4420 -3.4420 -3.4228 -3.4228 -3.2418 -3.2418 0.1189 0.1189 0.4449 0.4449 0.9315 0.9315 1.2579 1.2579 1.5053 1.5053 1.7641 1.7641 2.0171 2.0171 2.1089 2.1089 3.2310 3.2310 6.0144 6.0144 7.8161 7.8161 8.0713 8.0713 8.8760 8.8760 k = 0.1923 0.5000 0.1923 ( 15846 PWs) bands (ev): -17.9050 -17.9050 -17.9034 -17.9034 -16.8753 -16.8753 -16.8720 -16.8720 -16.8577 -16.8577 -16.1381 -16.1381 -10.6340 -10.6340 -10.4980 -10.4980 -10.3608 -10.3608 -4.8813 -4.8813 -3.4388 -3.4388 -3.4205 -3.4205 -3.1825 -3.1825 0.0581 0.0581 0.3728 0.3728 0.9365 0.9365 1.2719 1.2719 1.5294 1.5294 1.7458 1.7458 1.9983 1.9983 2.0885 2.0885 3.1930 3.1930 6.0528 6.0528 7.9536 7.9536 8.1898 8.1898 8.8614 8.8614 k = 0.1795 0.5000 0.1795 ( 15854 PWs) bands (ev): -17.9051 -17.9051 -17.9035 -17.9035 -16.8755 -16.8755 -16.8721 -16.8721 -16.8576 -16.8576 -16.1382 -16.1382 -10.6412 -10.6412 -10.4980 -10.4980 -10.3532 -10.3532 -4.8799 -4.8799 -3.4358 -3.4358 -3.4186 -3.4186 -3.1229 -3.1229 0.0002 0.0002 0.2995 0.2995 0.9432 0.9432 1.2867 1.2867 1.5534 1.5534 1.7285 1.7285 1.9804 1.9804 2.0680 2.0680 3.1580 3.1580 6.0898 6.0898 8.0876 8.0876 8.3068 8.3068 8.8448 8.8448 k = 0.1667 0.5000 0.1667 ( 15876 PWs) bands (ev): -17.9052 -17.9052 -17.9035 -17.9035 -16.8758 -16.8758 -16.8722 -16.8722 -16.8576 -16.8576 -16.1383 -16.1383 -10.6482 -10.6482 -10.4980 -10.4980 -10.3460 -10.3460 -4.8787 -4.8787 -3.4328 -3.4328 -3.4170 -3.4170 -3.0632 -3.0632 -0.0547 -0.0547 0.2257 0.2257 0.9513 0.9513 1.3020 1.3020 1.5768 1.5768 1.7123 1.7123 1.9634 1.9634 2.0476 2.0476 3.1258 3.1258 6.1252 6.1252 8.2174 8.2174 8.4217 8.4217 8.8266 8.8266 k = 0.1538 0.5000 0.1538 ( 15860 PWs) bands (ev): -17.9053 -17.9053 -17.9036 -17.9036 -16.8760 -16.8760 -16.8723 -16.8723 -16.8576 -16.8576 -16.1385 -16.1385 -10.6548 -10.6548 -10.4980 -10.4980 -10.3390 -10.3390 -4.8775 -4.8775 -3.4300 -3.4300 -3.4156 -3.4156 -3.0038 -3.0038 -0.1064 -0.1064 0.1523 0.1523 0.9605 0.9605 1.3177 1.3177 1.5990 1.5990 1.6978 1.6978 1.9471 1.9471 2.0276 2.0276 3.0962 3.0962 6.1588 6.1588 8.3419 8.3419 8.5339 8.5339 8.8069 8.8069 k = 0.1410 0.5000 0.1410 ( 15870 PWs) bands (ev): -17.9054 -17.9054 -17.9036 -17.9036 -16.8763 -16.8763 -16.8724 -16.8724 -16.8576 -16.8576 -16.1386 -16.1386 -10.6610 -10.6610 -10.4979 -10.4979 -10.3324 -10.3324 -4.8765 -4.8765 -3.4273 -3.4273 -3.4145 -3.4145 -2.9452 -2.9452 -0.1546 -0.1546 0.0799 0.0799 0.9705 0.9705 1.3335 1.3335 1.6187 1.6187 1.6858 1.6858 1.9314 1.9314 2.0084 2.0084 3.0691 3.0691 6.1903 6.1903 8.4597 8.4597 8.6425 8.6425 8.7866 8.7866 k = 0.1282 0.5000 0.1282 ( 15862 PWs) bands (ev): -17.9055 -17.9055 -17.9036 -17.9036 -16.8765 -16.8765 -16.8724 -16.8724 -16.8576 -16.8576 -16.1387 -16.1387 -10.6668 -10.6668 -10.4979 -10.4979 -10.3261 -10.3261 -4.8755 -4.8755 -3.4249 -3.4249 -3.4137 -3.4137 -2.8879 -2.8879 -0.1992 -0.1992 0.0095 0.0095 0.9812 0.9812 1.3492 1.3492 1.6331 1.6331 1.6792 1.6792 1.9161 1.9161 1.9905 1.9905 3.0444 3.0444 6.2197 6.2197 8.5677 8.5677 8.7448 8.7448 8.7703 8.7703 k = 0.1154 0.5000 0.1154 ( 15876 PWs) bands (ev): -17.9056 -17.9056 -17.9036 -17.9036 -16.8767 -16.8767 -16.8725 -16.8725 -16.8576 -16.8576 -16.1388 -16.1388 -10.6721 -10.6721 -10.4978 -10.4978 -10.3204 -10.3204 -4.8747 -4.8747 -3.4226 -3.4226 -3.4130 -3.4130 -2.8325 -2.8325 -0.2402 -0.2402 -0.0582 -0.0582 0.9922 0.9922 1.3646 1.3646 1.6375 1.6375 1.6823 1.6823 1.9008 1.9008 1.9747 1.9747 3.0220 3.0220 6.2468 6.2468 8.6520 8.6520 8.7648 8.7648 8.8460 8.8460 k = 0.1026 0.5000 0.1026 ( 15876 PWs) bands (ev): -17.9057 -17.9057 -17.9037 -17.9037 -16.8769 -16.8769 -16.8726 -16.8726 -16.8576 -16.8576 -16.1389 -16.1389 -10.6770 -10.6770 -10.4977 -10.4977 -10.3151 -10.3151 -4.8740 -4.8740 -3.4205 -3.4205 -3.4125 -3.4125 -2.7797 -2.7797 -0.2775 -0.2775 -0.1223 -0.1223 1.0033 1.0033 1.3792 1.3792 1.6341 1.6341 1.6930 1.6930 1.8850 1.8850 1.9616 1.9616 3.0019 3.0019 6.2714 6.2714 8.6742 8.6742 8.8167 8.8167 8.9350 8.9350 k = 0.0897 0.5000 0.0897 ( 15872 PWs) bands (ev): -17.9058 -17.9058 -17.9037 -17.9037 -16.8770 -16.8770 -16.8726 -16.8726 -16.8576 -16.8576 -16.1389 -16.1389 -10.6813 -10.6813 -10.4977 -10.4977 -10.3103 -10.3103 -4.8734 -4.8734 -3.4186 -3.4186 -3.4122 -3.4122 -2.7301 -2.7301 -0.3109 -0.3109 -0.1818 -0.1818 1.0141 1.0141 1.3926 1.3926 1.6290 1.6290 1.7050 1.7050 1.8686 1.8686 1.9516 1.9516 2.9841 2.9841 6.2934 6.2934 8.6594 8.6594 8.8975 8.8975 9.0092 9.0092 k = 0.0769 0.5000 0.0769 ( 15876 PWs) bands (ev): -17.9058 -17.9058 -17.9037 -17.9037 -16.8772 -16.8772 -16.8727 -16.8727 -16.8576 -16.8576 -16.1390 -16.1390 -10.6852 -10.6852 -10.4976 -10.4976 -10.3061 -10.3061 -4.8729 -4.8729 -3.4170 -3.4170 -3.4119 -3.4119 -2.6846 -2.6846 -0.3407 -0.3407 -0.2356 -0.2356 1.0244 1.0244 1.4046 1.4046 1.6250 1.6250 1.7159 1.7159 1.8516 1.8516 1.9448 1.9448 2.9685 2.9685 6.3127 6.3127 8.6380 8.6380 8.9770 8.9770 9.0516 9.0516 k = 0.0641 0.5000 0.0641 ( 15880 PWs) bands (ev): -17.9059 -17.9059 -17.9037 -17.9037 -16.8773 -16.8773 -16.8727 -16.8727 -16.8576 -16.8576 -16.1391 -16.1391 -10.6884 -10.6884 -10.4975 -10.4975 -10.3025 -10.3025 -4.8725 -4.8725 -3.4156 -3.4156 -3.4118 -3.4118 -2.6440 -2.6440 -0.3668 -0.3668 -0.2825 -0.2825 1.0338 1.0338 1.4147 1.4147 1.6230 1.6230 1.7249 1.7249 1.8344 1.8344 1.9408 1.9408 2.9551 2.9551 6.3292 6.3292 8.6165 8.6165 9.0485 9.0485 9.0583 9.0583 k = 0.0513 0.5000 0.0513 ( 15880 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8774 -16.8774 -16.8727 -16.8727 -16.8576 -16.8576 -16.1391 -16.1391 -10.6911 -10.6911 -10.4975 -10.4975 -10.2995 -10.2995 -4.8721 -4.8721 -3.4145 -3.4145 -3.4117 -3.4117 -2.6091 -2.6091 -0.3896 -0.3896 -0.3214 -0.3214 1.0420 1.0420 1.4228 1.4228 1.6230 1.6230 1.7321 1.7321 1.8177 1.8177 1.9390 1.9390 2.9441 2.9441 6.3428 6.3428 8.5970 8.5970 9.0532 9.0532 9.1100 9.1100 k = 0.0385 0.5000 0.0385 ( 15898 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8775 -16.8775 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6932 -10.6932 -10.4974 -10.4974 -10.2972 -10.2972 -4.8719 -4.8719 -3.4136 -3.4136 -3.4116 -3.4116 -2.5809 -2.5809 -0.4090 -0.4090 -0.3511 -0.3511 1.0487 1.0487 1.4287 1.4287 1.6247 1.6247 1.7378 1.7378 1.8023 1.8023 1.9385 1.9385 2.9355 2.9355 6.3535 6.3535 8.5808 8.5808 9.0467 9.0467 9.1598 9.1598 k = 0.0256 0.5000 0.0256 ( 15900 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8775 -16.8775 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6948 -10.6948 -10.4974 -10.4974 -10.2955 -10.2955 -4.8717 -4.8717 -3.4131 -3.4131 -3.4115 -3.4115 -2.5602 -2.5602 -0.4245 -0.4245 -0.3715 -0.3715 1.0537 1.0537 1.4327 1.4327 1.6272 1.6272 1.7424 1.7424 1.7891 1.7891 1.9388 1.9388 2.9293 2.9293 6.3611 6.3611 8.5687 8.5687 9.0414 9.0414 9.1970 9.1970 k = 0.0128 0.5000 0.0128 ( 15912 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6957 -10.6957 -10.4974 -10.4974 -10.2945 -10.2945 -4.8716 -4.8716 -3.4127 -3.4127 -3.4114 -3.4114 -2.5474 -2.5474 -0.4346 -0.4346 -0.3831 -0.3831 1.0568 1.0568 1.4350 1.4350 1.6294 1.6294 1.7461 1.7461 1.7796 1.7796 1.9392 1.9392 2.9255 2.9255 6.3657 6.3657 8.5612 8.5612 9.0381 9.0381 9.2217 9.2217 k = 0.0000 0.5000-0.0000 ( 15896 PWs) bands (ev): -17.9060 -17.9060 -17.9038 -17.9038 -16.8776 -16.8776 -16.8728 -16.8728 -16.8576 -16.8576 -16.1392 -16.1392 -10.6960 -10.6960 -10.4973 -10.4973 -10.2942 -10.2942 -4.8715 -4.8715 -3.4126 -3.4126 -3.4114 -3.4114 -2.5431 -2.5431 -0.4382 -0.4382 -0.3869 -0.3869 1.0579 1.0579 1.4357 1.4357 1.6303 1.6303 1.7476 1.7476 1.7759 1.7759 1.9393 1.9393 2.9243 2.9243 6.3672 6.3672 8.5587 8.5587 9.0370 9.0370 9.2332 9.2332 k = 0.5000 0.5000-0.0000 ( 15820 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5016 -10.5016 -10.5013 -10.5013 -10.4980 -10.4980 -4.8827 -4.8827 -3.4512 -3.4512 -3.4120 -3.4120 -3.3518 -3.3518 -0.2570 -0.2570 0.7326 0.7326 1.3746 1.3746 1.4158 1.4158 1.4768 1.4768 1.6286 1.6286 1.6625 1.6625 2.3164 2.3164 3.9843 3.9843 5.7039 5.7039 6.0964 6.0964 8.8691 8.8691 9.1145 9.1145 k = 0.5000 0.5000 0.0179 ( 15828 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5016 -10.5016 -10.5012 -10.5012 -10.4980 -10.4980 -4.8828 -4.8828 -3.4513 -3.4513 -3.4122 -3.4122 -3.3548 -3.3548 -0.2515 -0.2515 0.7333 0.7333 1.3668 1.3668 1.4136 1.4136 1.4856 1.4856 1.6174 1.6174 1.6768 1.6768 2.3165 2.3165 3.9850 3.9850 5.7023 5.7023 6.0947 6.0947 8.8446 8.8446 9.1313 9.1313 k = 0.5000 0.5000 0.0357 ( 15868 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8752 -16.8752 -16.8704 -16.8704 -16.8577 -16.8577 -16.1374 -16.1374 -10.5017 -10.5017 -10.5011 -10.5011 -10.4979 -10.4979 -4.8831 -4.8831 -3.4517 -3.4517 -3.4131 -3.4131 -3.3635 -3.3635 -0.2349 -0.2349 0.7354 0.7354 1.3484 1.3484 1.4072 1.4072 1.5067 1.5067 1.6005 1.6005 1.7031 1.7031 2.3169 2.3169 3.9873 3.9873 5.6977 5.6977 6.0894 6.0894 8.7843 8.7843 9.1685 9.1685 k = 0.5000 0.5000 0.0536 ( 15876 PWs) bands (ev): -17.9049 -17.9049 -17.9027 -17.9027 -16.8751 -16.8751 -16.8704 -16.8704 -16.8577 -16.8577 -16.1373 -16.1373 -10.5017 -10.5017 -10.5008 -10.5008 -10.4979 -10.4979 -4.8837 -4.8837 -3.4524 -3.4524 -3.4144 -3.4144 -3.3778 -3.3778 -0.2077 -0.2077 0.7388 0.7388 1.3260 1.3260 1.3969 1.3969 1.5338 1.5338 1.5858 1.5858 1.7330 1.7330 2.3176 2.3176 3.9911 3.9911 5.6900 5.6900 6.0808 6.0808 8.7042 8.7042 9.2101 9.2101 k = 0.5000 0.5000 0.0714 ( 15852 PWs) bands (ev): -17.9048 -17.9048 -17.9027 -17.9027 -16.8750 -16.8750 -16.8704 -16.8704 -16.8577 -16.8577 -16.1373 -16.1373 -10.5017 -10.5017 -10.5006 -10.5006 -10.4977 -10.4977 -4.8844 -4.8844 -3.4534 -3.4534 -3.4163 -3.4163 -3.3972 -3.3972 -0.1703 -0.1703 0.7436 0.7436 1.3025 1.3025 1.3832 1.3832 1.5638 1.5638 1.5742 1.5742 1.7651 1.7651 2.3185 2.3185 3.9964 3.9964 5.6793 5.6793 6.0688 6.0688 8.6118 8.6118 9.2487 9.2487 k = 0.5000 0.5000 0.0893 ( 15872 PWs) bands (ev): -17.9048 -17.9048 -17.9027 -17.9027 -16.8749 -16.8749 -16.8704 -16.8704 -16.8577 -16.8577 -16.1373 -16.1373 -10.5017 -10.5017 -10.5003 -10.5003 -10.4976 -10.4976 -4.8854 -4.8854 -3.4547 -3.4547 -3.4212 -3.4212 -3.4187 -3.4187 -0.1233 -0.1233 0.7497 0.7497 1.2792 1.2792 1.3669 1.3669 1.5655 1.5655 1.5954 1.5954 1.7987 1.7987 2.3197 2.3197 4.0034 4.0034 5.6657 5.6657 6.0536 6.0536 8.5100 8.5100 9.2815 9.2815 k = 0.5000 0.5000 0.1071 ( 15868 PWs) bands (ev): -17.9047 -17.9047 -17.9027 -17.9027 -16.8747 -16.8747 -16.8704 -16.8704 -16.8577 -16.8577 -16.1372 -16.1372 -10.5016 -10.5016 -10.5000 -10.5000 -10.4974 -10.4974 -4.8866 -4.8866 -3.4562 -3.4562 -3.4492 -3.4492 -3.4215 -3.4215 -0.0676 -0.0676 0.7569 0.7569 1.2566 1.2566 1.3488 1.3488 1.5591 1.5591 1.6280 1.6280 1.8336 1.8336 2.3213 2.3213 4.0120 4.0120 5.6495 5.6495 6.0354 6.0354 8.4003 8.4003 9.3075 9.3075 k = 0.5000 0.5000 0.1250 ( 15868 PWs) bands (ev): -17.9046 -17.9046 -17.9027 -17.9027 -16.8745 -16.8745 -16.8704 -16.8704 -16.8577 -16.8577 -16.1372 -16.1372 -10.5015 -10.5015 -10.4996 -10.4996 -10.4972 -10.4972 -4.8879 -4.8879 -3.4806 -3.4806 -3.4579 -3.4579 -3.4248 -3.4248 -0.0041 -0.0041 0.7652 0.7652 1.2350 1.2350 1.3297 1.3297 1.5547 1.5547 1.6613 1.6613 1.8694 1.8694 2.3231 2.3231 4.0225 4.0225 5.6307 5.6307 6.0144 6.0144 8.2835 8.2835 9.3261 9.3261 k = 0.5000 0.5000 0.1429 ( 15852 PWs) bands (ev): -17.9045 -17.9045 -17.9027 -17.9027 -16.8743 -16.8743 -16.8704 -16.8704 -16.8578 -16.8578 -16.1371 -16.1371 -10.5014 -10.5014 -10.4992 -10.4992 -10.4970 -10.4970 -4.8894 -4.8894 -3.5147 -3.5147 -3.4598 -3.4598 -3.4284 -3.4284 0.0663 0.0663 0.7744 0.7744 1.2146 1.2146 1.3101 1.3101 1.5515 1.5515 1.6949 1.6949 1.9057 1.9057 2.3252 2.3252 4.0348 4.0348 5.6097 5.6097 5.9909 5.9909 8.1602 8.1602 9.3375 9.3375 k = 0.5000 0.5000 0.1607 ( 15844 PWs) bands (ev): -17.9044 -17.9044 -17.9027 -17.9027 -16.8741 -16.8741 -16.8704 -16.8704 -16.8578 -16.8578 -16.1371 -16.1371 -10.5013 -10.5013 -10.4988 -10.4988 -10.4967 -10.4967 -4.8910 -4.8910 -3.5507 -3.5507 -3.4619 -3.4619 -3.4324 -3.4324 0.1426 0.1426 0.7844 0.7844 1.1957 1.1957 1.2907 1.2907 1.5495 1.5495 1.7287 1.7287 1.9425 1.9425 2.3277 2.3277 4.0492 4.0492 5.5865 5.5865 5.9650 5.9650 8.0308 8.0308 9.3420 9.3420 k = 0.5000 0.5000 0.1786 ( 15860 PWs) bands (ev): -17.9043 -17.9043 -17.9027 -17.9027 -16.8739 -16.8739 -16.8704 -16.8704 -16.8578 -16.8578 -16.1370 -16.1370 -10.5011 -10.5011 -10.4984 -10.4984 -10.4965 -10.4965 -4.8927 -4.8927 -3.5882 -3.5882 -3.4641 -3.4641 -3.4366 -3.4366 0.2236 0.2236 0.7951 0.7951 1.1785 1.1785 1.2717 1.2717 1.5481 1.5481 1.7623 1.7623 1.9795 1.9795 2.3305 2.3305 4.0657 4.0657 5.5615 5.5615 5.9371 5.9371 7.8959 7.8959 9.3400 9.3400 k = 0.5000 0.5000 0.1964 ( 15848 PWs) bands (ev): -17.9042 -17.9042 -17.9027 -17.9027 -16.8736 -16.8736 -16.8704 -16.8704 -16.8578 -16.8578 -16.1369 -16.1369 -10.5009 -10.5009 -10.4979 -10.4979 -10.4962 -10.4962 -4.8946 -4.8946 -3.6264 -3.6264 -3.4665 -3.4665 -3.4411 -3.4411 0.3081 0.3081 0.8062 0.8062 1.1632 1.1632 1.2533 1.2533 1.5474 1.5474 1.7956 1.7956 2.0165 2.0165 2.3337 2.3337 4.0846 4.0846 5.5349 5.5349 5.9076 5.9076 7.7560 7.7560 9.3322 9.3322 k = 0.5000 0.5000 0.2143 ( 15832 PWs) bands (ev): -17.9041 -17.9041 -17.9027 -17.9027 -16.8734 -16.8734 -16.8704 -16.8704 -16.8578 -16.8578 -16.1368 -16.1368 -10.5007 -10.5007 -10.4975 -10.4975 -10.4959 -10.4959 -4.8965 -4.8965 -3.6648 -3.6648 -3.4689 -3.4689 -3.4457 -3.4457 0.3949 0.3949 0.8177 0.8177 1.1502 1.1502 1.2359 1.2359 1.5470 1.5470 1.8284 1.8284 2.0532 2.0532 2.3373 2.3373 4.1062 4.1062 5.5071 5.5071 5.8768 5.8768 7.6116 7.6116 9.2893 9.2893 k = 0.5000 0.5000 0.2321 ( 15840 PWs) bands (ev): -17.9040 -17.9040 -17.9027 -17.9027 -16.8731 -16.8731 -16.8704 -16.8704 -16.8578 -16.8578 -16.1368 -16.1368 -10.5005 -10.5005 -10.4970 -10.4970 -10.4956 -10.4956 -4.8985 -4.8985 -3.7030 -3.7030 -3.4715 -3.4715 -3.4504 -3.4504 0.4825 0.4825 0.8293 0.8293 1.1399 1.1399 1.2195 1.2195 1.5470 1.5470 1.8604 1.8604 2.0895 2.0895 2.3414 2.3414 4.1306 4.1306 5.4784 5.4784 5.8450 5.8450 7.4633 7.4633 9.2259 9.2259 k = 0.5000 0.5000 0.2500 ( 15832 PWs) bands (ev): -17.9038 -17.9038 -17.9027 -17.9027 -16.8728 -16.8728 -16.8704 -16.8704 -16.8578 -16.8578 -16.1367 -16.1367 -10.5002 -10.5002 -10.4965 -10.4965 -10.4953 -10.4953 -4.9004 -4.9004 -3.7405 -3.7405 -3.4740 -3.4740 -3.4551 -3.4551 0.5690 0.5690 0.8409 0.8409 1.1333 1.1333 1.2042 1.2042 1.5473 1.5473 1.8914 1.8914 2.1251 2.1251 2.3458 2.3458 4.1581 4.1581 5.4490 5.4490 5.8126 5.8126 7.3117 7.3117 9.1645 9.1645 k = 0.5000 0.5000 0.2679 ( 15844 PWs) bands (ev): -17.9037 -17.9037 -17.9027 -17.9027 -16.8726 -16.8726 -16.8704 -16.8704 -16.8578 -16.8578 -16.1366 -16.1366 -10.5000 -10.5000 -10.4961 -10.4961 -10.4950 -10.4950 -4.9024 -4.9024 -3.7768 -3.7768 -3.4766 -3.4766 -3.4599 -3.4599 0.6520 0.6520 0.8523 0.8523 1.1316 1.1316 1.1902 1.1902 1.5478 1.5478 1.9211 1.9211 2.1598 2.1598 2.3508 2.3508 4.1892 4.1892 5.4194 5.4194 5.7801 5.7801 7.1576 7.1576 9.1057 9.1057 k = 0.5000 0.5000 0.2857 ( 15852 PWs) bands (ev): -17.9036 -17.9036 -17.9027 -17.9027 -16.8723 -16.8723 -16.8704 -16.8704 -16.8578 -16.8578 -16.1365 -16.1365 -10.4998 -10.4998 -10.4956 -10.4956 -10.4947 -10.4947 -4.9044 -4.9044 -3.8117 -3.8117 -3.4791 -3.4791 -3.4645 -3.4645 0.7284 0.7284 0.8632 0.8632 1.1369 1.1369 1.1774 1.1774 1.5484 1.5484 1.9493 1.9493 2.1934 2.1934 2.3562 2.3562 4.2242 4.2242 5.3897 5.3897 5.7477 5.7477 7.0017 7.0017 9.0498 9.0498 k = 0.5000 0.5000 0.3036 ( 15852 PWs) bands (ev): -17.9035 -17.9035 -17.9027 -17.9027 -16.8720 -16.8720 -16.8704 -16.8704 -16.8578 -16.8578 -16.1365 -16.1365 -10.4995 -10.4995 -10.4952 -10.4952 -10.4944 -10.4944 -4.9063 -4.9063 -3.8448 -3.8448 -3.4815 -3.4815 -3.4690 -3.4690 0.7943 0.7943 0.8736 0.8736 1.1521 1.1521 1.1660 1.1660 1.5491 1.5491 1.9758 1.9758 2.2256 2.2256 2.3621 2.3621 4.2634 4.2634 5.3605 5.3605 5.7160 5.7160 6.8448 6.8448 8.9973 8.9973 k = 0.5000 0.5000 0.3214 ( 15844 PWs) bands (ev): -17.9033 -17.9033 -17.9027 -17.9027 -16.8718 -16.8718 -16.8704 -16.8704 -16.8578 -16.8578 -16.1364 -16.1364 -10.4993 -10.4993 -10.4948 -10.4948 -10.4941 -10.4941 -4.9081 -4.9081 -3.8758 -3.8758 -3.4839 -3.4839 -3.4733 -3.4733 0.8456 0.8456 0.8832 0.8832 1.1560 1.1560 1.1801 1.1801 1.5499 1.5499 2.0003 2.0003 2.2561 2.2561 2.3684 2.3684 4.3073 4.3073 5.3319 5.3319 5.6854 5.6854 6.6877 6.6877 8.9484 8.9484 k = 0.5000 0.5000 0.3393 ( 15844 PWs) bands (ev): -17.9032 -17.9032 -17.9027 -17.9027 -16.8715 -16.8715 -16.8704 -16.8704 -16.8578 -16.8578 -16.1363 -16.1363 -10.4991 -10.4991 -10.4944 -10.4944 -10.4938 -10.4938 -4.9099 -4.9099 -3.9045 -3.9045 -3.4861 -3.4861 -3.4774 -3.4774 0.8810 0.8810 0.8920 0.8920 1.1474 1.1474 1.2210 1.2210 1.5507 1.5507 2.0228 2.0228 2.2847 2.2847 2.3751 2.3751 4.3563 4.3563 5.3042 5.3042 5.6561 5.6561 6.5316 6.5316 8.9035 8.9035 k = 0.5000 0.5000 0.3571 ( 15852 PWs) bands (ev): -17.9031 -17.9031 -17.9027 -17.9027 -16.8713 -16.8713 -16.8704 -16.8704 -16.8578 -16.8578 -16.1363 -16.1363 -10.4989 -10.4989 -10.4940 -10.4940 -10.4936 -10.4936 -4.9115 -4.9115 -3.9307 -3.9307 -3.4882 -3.4882 -3.4812 -3.4812 0.8998 0.8998 0.9027 0.9027 1.1401 1.1401 1.2715 1.2715 1.5515 1.5515 2.0429 2.0429 2.3112 2.3112 2.3820 2.3820 4.4108 4.4108 5.2776 5.2776 5.6287 5.6287 6.3774 6.3774 8.8627 8.8627 k = 0.5000 0.5000 0.3750 ( 15844 PWs) bands (ev): -17.9030 -17.9030 -17.9027 -17.9027 -16.8711 -16.8711 -16.8704 -16.8704 -16.8579 -16.8579 -16.1362 -16.1362 -10.4987 -10.4987 -10.4937 -10.4937 -10.4934 -10.4934 -4.9130 -4.9130 -3.9542 -3.9542 -3.4900 -3.4900 -3.4847 -3.4847 0.9066 0.9066 0.9150 0.9150 1.1340 1.1340 1.3261 1.3261 1.5523 1.5523 2.0608 2.0608 2.3353 2.3353 2.3889 2.3889 4.4710 4.4710 5.2523 5.2523 5.6035 5.6035 6.2263 6.2263 8.8263 8.8263 k = 0.5000 0.5000 0.3929 ( 15828 PWs) bands (ev): -17.9030 -17.9030 -17.9027 -17.9027 -16.8709 -16.8709 -16.8704 -16.8704 -16.8579 -16.8579 -16.1361 -16.1361 -10.4985 -10.4985 -10.4934 -10.4934 -10.4932 -10.4932 -4.9143 -4.9143 -3.9749 -3.9749 -3.4917 -3.4917 -3.4877 -3.4877 0.9123 0.9123 0.9215 0.9215 1.1292 1.1292 1.3801 1.3801 1.5531 1.5531 2.0762 2.0762 2.3568 2.3568 2.3957 2.3957 4.5373 4.5373 5.2281 5.2281 5.5808 5.5808 6.0799 6.0799 8.7943 8.7943 k = 0.5000 0.5000 0.4107 ( 15840 PWs) bands (ev): -17.9029 -17.9029 -17.9027 -17.9027 -16.8708 -16.8708 -16.8704 -16.8704 -16.8579 -16.8579 -16.1361 -16.1361 -10.4984 -10.4984 -10.4932 -10.4932 -10.4930 -10.4930 -4.9154 -4.9154 -3.9925 -3.9925 -3.4932 -3.4932 -3.4904 -3.4904 0.9170 0.9170 0.9248 0.9248 1.1255 1.1255 1.4300 1.4300 1.5538 1.5538 2.0891 2.0891 2.3754 2.3754 2.4021 2.4021 4.6093 4.6093 5.2045 5.2045 5.5610 5.5610 5.9402 5.9402 8.7671 8.7671 k = 0.5000 0.5000 0.4286 ( 15856 PWs) bands (ev): -17.9028 -17.9028 -17.9027 -17.9027 -16.8706 -16.8706 -16.8704 -16.8704 -16.8579 -16.8579 -16.1361 -16.1361 -10.4983 -10.4983 -10.4929 -10.4929 -10.4928 -10.4928 -4.9164 -4.9164 -4.0072 -4.0072 -3.4944 -3.4944 -3.4926 -3.4926 0.9206 0.9206 0.9263 0.9263 1.1227 1.1227 1.4733 1.4733 1.5544 1.5544 2.0997 2.0997 2.3909 2.3909 2.4078 2.4078 4.6868 4.6868 5.1805 5.1805 5.5444 5.5444 5.8102 5.8102 8.7446 8.7446 k = 0.5000 0.5000 0.4464 ( 15836 PWs) bands (ev): -17.9028 -17.9028 -17.9027 -17.9027 -16.8705 -16.8705 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4982 -10.4982 -10.4928 -10.4928 -10.4927 -10.4927 -4.9171 -4.9171 -4.0186 -4.0186 -3.4954 -3.4954 -3.4944 -3.4944 0.9234 0.9234 0.9268 0.9268 1.1207 1.1207 1.5085 1.5085 1.5548 1.5548 2.1078 2.1078 2.4032 2.4032 2.4126 2.4126 4.7687 4.7687 5.1538 5.1538 5.5312 5.5312 5.6942 5.6942 8.7270 8.7270 k = 0.5000 0.5000 0.4643 ( 15844 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8705 -16.8705 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4981 -10.4981 -10.4927 -10.4927 -10.4926 -10.4926 -4.9177 -4.9177 -4.0268 -4.0268 -3.4961 -3.4961 -3.4956 -3.4956 0.9253 0.9253 0.9269 0.9269 1.1194 1.1194 1.5344 1.5344 1.5552 1.5552 2.1137 2.1137 2.4121 2.4121 2.4162 2.4162 4.8528 4.8528 5.1201 5.1201 5.5216 5.5216 5.5996 5.5996 8.7144 8.7144 k = 0.5000 0.5000 0.4821 ( 15892 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4980 -10.4980 -10.4926 -10.4926 -10.4926 -10.4926 -4.9180 -4.9180 -4.0318 -4.0318 -3.4965 -3.4965 -3.4964 -3.4964 0.9264 0.9264 0.9268 0.9268 1.1187 1.1187 1.5502 1.5502 1.5554 1.5554 2.1171 2.1171 2.4175 2.4175 2.4185 2.4185 4.9355 4.9355 5.0740 5.0740 5.5158 5.5158 5.5363 5.5363 8.7068 8.7068 k = 0.5000 0.5000 0.5000 ( 15984 PWs) bands (ev): -17.9027 -17.9027 -17.9027 -17.9027 -16.8704 -16.8704 -16.8704 -16.8704 -16.8579 -16.8579 -16.1360 -16.1360 -10.4980 -10.4980 -10.4926 -10.4926 -10.4926 -10.4926 -4.9181 -4.9181 -4.0334 -4.0334 -3.4967 -3.4967 -3.4967 -3.4967 0.9268 0.9268 0.9268 0.9268 1.1185 1.1185 1.5555 1.5555 1.5555 1.5555 2.1183 2.1183 2.4193 2.4193 2.4193 2.4193 5.0048 5.0048 5.0181 5.0181 5.5139 5.5139 5.5139 5.5139 8.7042 8.7042 Writing output data file CsSnBr3.save init_run : 0.47s CPU 0.68s WALL ( 1 calls) electrons : 247.03s CPU 250.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 247.02s CPU 250.70s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.13s CPU 0.17s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.18s WALL ( 215 calls) cegterg : 228.00s CPU 229.76s WALL ( 444 calls) Called by sum_band: Called by *egterg: h_psi : 144.11s CPU 145.39s WALL ( 7263 calls) s_psi : 5.92s CPU 6.13s WALL ( 7263 calls) g_psi : 0.66s CPU 0.62s WALL ( 6604 calls) cdiaghg : 46.64s CPU 47.35s WALL ( 6819 calls) cegterg:over : 14.42s CPU 14.33s WALL ( 6604 calls) cegterg:upda : 16.08s CPU 16.05s WALL ( 6604 calls) cegterg:last : 6.06s CPU 6.01s WALL ( 874 calls) cdiaghg:chol : 2.68s CPU 2.77s WALL ( 6819 calls) cdiaghg:inve : 1.62s CPU 1.80s WALL ( 6819 calls) cdiaghg:para : 2.76s CPU 2.77s WALL ( 13638 calls) Called by h_psi: h_psi:vloc : 125.82s CPU 127.44s WALL ( 7263 calls) h_psi:vnl : 17.54s CPU 17.27s WALL ( 7263 calls) add_vuspsi : 9.14s CPU 8.87s WALL ( 7263 calls) General routines calbec : 8.38s CPU 8.38s WALL ( 7263 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 119.24s CPU 120.86s WALL ( 567940 calls) davcio : 0.22s CPU 0.46s WALL ( 430 calls) Parallel routines fft_scatter : 38.73s CPU 39.02s WALL ( 567955 calls) PWSCF : 4m33.84s CPU 5m 3.48s WALL This run was terminated on: 16: 2:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=