Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:57:28 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: ./CsHgBr3.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 109 83 23 5156 3460 509 Max 111 84 24 5158 3492 512 Sum 3945 3017 845 185639 125039 18349 bravais-lattice index = 14 lattice parameter (alat) = 10.9037 a.u. unit-cell volume = 1296.3550 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.903719 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Hg 12.00 200.59000 Hg( 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= 216 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0046296 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0046296 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0046296 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0046296 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0046296 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0046296 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0046296 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0046296 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0046296 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0046296 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0046296 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0046296 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0046296 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0046296 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0046296 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0046296 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0046296 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0046296 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0046296 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0046296 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0046296 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046296 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046296 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0046296 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0046296 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0046296 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0046296 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0046296 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0046296 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0046296 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0046296 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0046296 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0046296 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0046296 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0046296 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0046296 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0046296 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0046296 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0046296 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0046296 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0046296 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0046296 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0046296 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0046296 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0046296 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0046296 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0046296 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0046296 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0046296 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046296 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046296 k( 60) = ( 0.4871795 0.4871795 -0.0000000), wk = 0.0046296 k( 61) = ( 0.4743590 0.4743590 -0.0000000), wk = 0.0046296 k( 62) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0046296 k( 63) = ( 0.4487179 0.4487179 -0.0000000), wk = 0.0046296 k( 64) = ( 0.4358974 0.4358974 -0.0000000), wk = 0.0046296 k( 65) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0046296 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0046296 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0046296 k( 68) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0046296 k( 69) = ( 0.3717949 0.3717949 -0.0000000), wk = 0.0046296 k( 70) = ( 0.3589744 0.3589744 -0.0000000), wk = 0.0046296 k( 71) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0046296 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 73) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0046296 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0046296 k( 75) = ( 0.2948718 0.2948718 -0.0000000), wk = 0.0046296 k( 76) = ( 0.2820513 0.2820513 -0.0000000), wk = 0.0046296 k( 77) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0046296 k( 78) = ( 0.2564103 0.2564103 -0.0000000), wk = 0.0046296 k( 79) = ( 0.2435897 0.2435897 -0.0000000), wk = 0.0046296 k( 80) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0046296 k( 81) = ( 0.2179487 0.2179487 -0.0000000), wk = 0.0046296 k( 82) = ( 0.2051282 0.2051282 -0.0000000), wk = 0.0046296 k( 83) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0046296 k( 84) = ( 0.1794872 0.1794872 -0.0000000), wk = 0.0046296 k( 85) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0046296 k( 86) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0046296 k( 87) = ( 0.1410256 0.1410256 -0.0000000), wk = 0.0046296 k( 88) = ( 0.1282051 0.1282051 -0.0000000), wk = 0.0046296 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0046296 k( 90) = ( 0.1025641 0.1025641 -0.0000000), wk = 0.0046296 k( 91) = ( 0.0897436 0.0897436 -0.0000000), wk = 0.0046296 k( 92) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0046296 k( 93) = ( 0.0641026 0.0641026 -0.0000000), wk = 0.0046296 k( 94) = ( 0.0512821 0.0512820 -0.0000000), wk = 0.0046296 k( 95) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0046296 k( 96) = ( 0.0256410 0.0256410 -0.0000000), wk = 0.0046296 k( 97) = ( 0.0128205 0.0128205 -0.0000000), wk = 0.0046296 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 100) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0046296 k( 101) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0046296 k( 102) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0046296 k( 103) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0046296 k( 104) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0046296 k( 105) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0046296 k( 106) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0046296 k( 107) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0046296 k( 108) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0046296 k( 109) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0046296 k( 110) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0046296 k( 111) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0046296 k( 112) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0046296 k( 113) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0046296 k( 114) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0046296 k( 115) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0046296 k( 116) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0046296 k( 117) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0046296 k( 118) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0046296 k( 119) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0046296 k( 120) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0046296 k( 121) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0046296 k( 122) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0046296 k( 123) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0046296 k( 124) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0046296 k( 125) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0046296 k( 126) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0046296 k( 127) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0046296 k( 128) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0046296 k( 129) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0046296 k( 130) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0046296 k( 131) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0046296 k( 132) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0046296 k( 133) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0046296 k( 134) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0046296 k( 135) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0046296 k( 136) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0046296 k( 137) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0046296 k( 138) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0046296 k( 139) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0046296 k( 140) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0046296 k( 141) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0046296 k( 142) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0046296 k( 143) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0046296 k( 144) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0046296 k( 145) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0046296 k( 146) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0046296 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 k( 149) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0046296 k( 150) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0046296 k( 151) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0046296 k( 152) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0046296 k( 153) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0046296 k( 154) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0046296 k( 155) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0046296 k( 156) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0046296 k( 157) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0046296 k( 158) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0046296 k( 159) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0046296 k( 160) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0046296 k( 161) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0046296 k( 162) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0046296 k( 163) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0046296 k( 164) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0046296 k( 165) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0046296 k( 166) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0046296 k( 167) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0046296 k( 168) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0046296 k( 169) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0046296 k( 170) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0046296 k( 171) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0046296 k( 172) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0046296 k( 173) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0046296 k( 174) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0046296 k( 175) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0046296 k( 176) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0046296 k( 177) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0046296 k( 178) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0046296 k( 179) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0046296 k( 180) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0046296 k( 181) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0046296 k( 182) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0046296 k( 183) = ( 0.0512821 0.5000000 0.0512820), wk = 0.0046296 k( 184) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0046296 k( 185) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0046296 k( 186) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0046296 k( 187) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046296 k( 188) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0046296 k( 189) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0046296 k( 190) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0046296 k( 191) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0046296 k( 192) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0046296 k( 193) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0046296 k( 194) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0046296 k( 195) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0046296 k( 196) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0046296 k( 197) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0046296 k( 198) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0046296 k( 199) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0046296 k( 200) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0046296 k( 201) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0046296 k( 202) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0046296 k( 203) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0046296 k( 204) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0046296 k( 205) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0046296 k( 206) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0046296 k( 207) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0046296 k( 208) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0046296 k( 209) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0046296 k( 210) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0046296 k( 211) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0046296 k( 212) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0046296 k( 213) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0046296 k( 214) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0046296 k( 215) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0046296 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0046296 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0046296 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0046296 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0046296 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0046296 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0046296 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0046296 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0046296 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0046296 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0046296 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0046296 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0046296 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0046296 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0046296 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0046296 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0046296 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0046296 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0046296 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0046296 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0046296 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0046296 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046296 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046296 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0046296 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0046296 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0046296 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0046296 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0046296 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0046296 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0046296 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0046296 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0046296 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0046296 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0046296 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0046296 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0046296 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0046296 k( 46) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0046296 k( 47) = ( 0.3035714 0.5000000 0.0000000), wk = 0.0046296 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0046296 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0046296 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0046296 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0046296 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0046296 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0046296 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0046296 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0046296 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0046296 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0046296 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046296 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046296 k( 60) = ( 0.4871795 0.4871795 0.0000000), wk = 0.0046296 k( 61) = ( 0.4743590 0.4743590 0.0000000), wk = 0.0046296 k( 62) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0046296 k( 63) = ( 0.4487179 0.4487179 0.0000000), wk = 0.0046296 k( 64) = ( 0.4358974 0.4358974 0.0000000), wk = 0.0046296 k( 65) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0046296 k( 66) = ( 0.4102564 0.4102564 -0.0000000), wk = 0.0046296 k( 67) = ( 0.3974359 0.3974359 -0.0000000), wk = 0.0046296 k( 68) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0046296 k( 69) = ( 0.3717949 0.3717949 0.0000000), wk = 0.0046296 k( 70) = ( 0.3589744 0.3589744 0.0000000), wk = 0.0046296 k( 71) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0046296 k( 72) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 73) = ( 0.3205128 0.3205128 -0.0000000), wk = 0.0046296 k( 74) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0046296 k( 75) = ( 0.2948718 0.2948718 0.0000000), wk = 0.0046296 k( 76) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0046296 k( 77) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0046296 k( 78) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0046296 k( 79) = ( 0.2435897 0.2435897 0.0000000), wk = 0.0046296 k( 80) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0046296 k( 81) = ( 0.2179487 0.2179487 0.0000000), wk = 0.0046296 k( 82) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0046296 k( 83) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0046296 k( 84) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0046296 k( 85) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0046296 k( 86) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0046296 k( 87) = ( 0.1410256 0.1410256 0.0000000), wk = 0.0046296 k( 88) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0046296 k( 89) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0046296 k( 90) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0046296 k( 91) = ( 0.0897436 0.0897436 0.0000000), wk = 0.0046296 k( 92) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0046296 k( 93) = ( 0.0641026 0.0641026 0.0000000), wk = 0.0046296 k( 94) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0046296 k( 95) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0046296 k( 96) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0046296 k( 97) = ( 0.0128205 0.0128205 0.0000000), wk = 0.0046296 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 100) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0046296 k( 101) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0046296 k( 102) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0046296 k( 103) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0046296 k( 104) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0046296 k( 105) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0046296 k( 106) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0046296 k( 107) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0046296 k( 108) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0046296 k( 109) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0046296 k( 110) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0046296 k( 111) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0046296 k( 112) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0046296 k( 113) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0046296 k( 114) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0046296 k( 115) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0046296 k( 116) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0046296 k( 117) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0046296 k( 118) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0046296 k( 119) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0046296 k( 120) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0046296 k( 121) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0046296 k( 122) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0046296 k( 123) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0046296 k( 124) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0046296 k( 125) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0046296 k( 126) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0046296 k( 127) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0046296 k( 128) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0046296 k( 129) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0046296 k( 130) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0046296 k( 131) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0046296 k( 132) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0046296 k( 133) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0046296 k( 134) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0046296 k( 135) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0046296 k( 136) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0046296 k( 137) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0046296 k( 138) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0046296 k( 139) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0046296 k( 140) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0046296 k( 141) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0046296 k( 142) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0046296 k( 143) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0046296 k( 144) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0046296 k( 145) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0046296 k( 146) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0046296 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 k( 149) = ( 0.4871795 0.5000000 0.4871795), wk = 0.0046296 k( 150) = ( 0.4743590 0.5000000 0.4743590), wk = 0.0046296 k( 151) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0046296 k( 152) = ( 0.4487179 0.5000000 0.4487179), wk = 0.0046296 k( 153) = ( 0.4358974 0.5000000 0.4358974), wk = 0.0046296 k( 154) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0046296 k( 155) = ( 0.4102564 0.5000000 0.4102564), wk = 0.0046296 k( 156) = ( 0.3974359 0.5000000 0.3974359), wk = 0.0046296 k( 157) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0046296 k( 158) = ( 0.3717949 0.5000000 0.3717949), wk = 0.0046296 k( 159) = ( 0.3589744 0.5000000 0.3589744), wk = 0.0046296 k( 160) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0046296 k( 161) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0046296 k( 162) = ( 0.3205128 0.5000000 0.3205128), wk = 0.0046296 k( 163) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0046296 k( 164) = ( 0.2948718 0.5000000 0.2948718), wk = 0.0046296 k( 165) = ( 0.2820513 0.5000000 0.2820513), wk = 0.0046296 k( 166) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0046296 k( 167) = ( 0.2564103 0.5000000 0.2564103), wk = 0.0046296 k( 168) = ( 0.2435897 0.5000000 0.2435897), wk = 0.0046296 k( 169) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0046296 k( 170) = ( 0.2179487 0.5000000 0.2179487), wk = 0.0046296 k( 171) = ( 0.2051282 0.5000000 0.2051282), wk = 0.0046296 k( 172) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0046296 k( 173) = ( 0.1794872 0.5000000 0.1794872), wk = 0.0046296 k( 174) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0046296 k( 175) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0046296 k( 176) = ( 0.1410256 0.5000000 0.1410256), wk = 0.0046296 k( 177) = ( 0.1282051 0.5000000 0.1282051), wk = 0.0046296 k( 178) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0046296 k( 179) = ( 0.1025641 0.5000000 0.1025641), wk = 0.0046296 k( 180) = ( 0.0897436 0.5000000 0.0897436), wk = 0.0046296 k( 181) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0046296 k( 182) = ( 0.0641026 0.5000000 0.0641026), wk = 0.0046296 k( 183) = ( 0.0512821 0.5000000 0.0512821), wk = 0.0046296 k( 184) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0046296 k( 185) = ( 0.0256410 0.5000000 0.0256410), wk = 0.0046296 k( 186) = ( 0.0128205 0.5000000 0.0128205), wk = 0.0046296 k( 187) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0046296 k( 188) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0046296 k( 189) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0046296 k( 190) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0046296 k( 191) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0046296 k( 192) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0046296 k( 193) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0046296 k( 194) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0046296 k( 195) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0046296 k( 196) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0046296 k( 197) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0046296 k( 198) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0046296 k( 199) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0046296 k( 200) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0046296 k( 201) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0046296 k( 202) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0046296 k( 203) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0046296 k( 204) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0046296 k( 205) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0046296 k( 206) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0046296 k( 207) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0046296 k( 208) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0046296 k( 209) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0046296 k( 210) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0046296 k( 211) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0046296 k( 212) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0046296 k( 213) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0046296 k( 214) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0046296 k( 215) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0046296 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0046296 Dense grid: 185639 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 125039 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 874, 50) NL pseudopotentials 0.92 Mb ( 437, 138) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5158) G-vector shells 0.01 Mb ( 895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 874, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 138, 2, 50) The potential is recalculated from file : ./CsHgBr3.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 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 6.5 secs Computing kpt #: 4 total cpu time spent up to now is 7.4 secs Computing kpt #: 5 total cpu time spent up to now is 8.5 secs Computing kpt #: 6 total cpu time spent up to now is 9.6 secs Computing kpt #: 7 total cpu time spent up to now is 10.7 secs Computing kpt #: 8 total cpu time spent up to now is 11.8 secs Computing kpt #: 9 total cpu time spent up to now is 12.9 secs Computing kpt #: 10 total cpu time spent up to now is 14.1 secs Computing kpt #: 11 total cpu time spent up to now is 15.2 secs Computing kpt #: 12 total cpu time spent up to now is 16.3 secs Computing kpt #: 13 total cpu time spent up to now is 17.5 secs Computing kpt #: 14 total cpu time spent up to now is 18.6 secs Computing kpt #: 15 total cpu time spent up to now is 19.7 secs Computing kpt #: 16 total cpu time spent up to now is 20.9 secs Computing kpt #: 17 total cpu time spent up to now is 22.0 secs Computing kpt #: 18 total cpu time spent up to now is 23.2 secs Computing kpt #: 19 total cpu time spent up to now is 24.4 secs Computing kpt #: 20 total cpu time spent up to now is 25.6 secs Computing kpt #: 21 total cpu time spent up to now is 26.8 secs Computing kpt #: 22 total cpu time spent up to now is 28.1 secs Computing kpt #: 23 total cpu time spent up to now is 29.5 secs Computing kpt #: 24 total cpu time spent up to now is 31.0 secs Computing kpt #: 25 total cpu time spent up to now is 32.9 secs Computing kpt #: 26 total cpu time spent up to now is 34.4 secs Computing kpt #: 27 total cpu time spent up to now is 35.7 secs Computing kpt #: 28 total cpu time spent up to now is 36.9 secs Computing kpt #: 29 total cpu time spent up to now is 38.1 secs Computing kpt #: 30 total cpu time spent up to now is 39.4 secs Computing kpt #: 31 total cpu time spent up to now is 40.6 secs Computing kpt #: 32 total cpu time spent up to now is 41.9 secs Computing kpt #: 33 total cpu time spent up to now is 43.2 secs Computing kpt #: 34 total cpu time spent up to now is 44.5 secs Computing kpt #: 35 total cpu time spent up to now is 45.8 secs Computing kpt #: 36 total cpu time spent up to now is 47.1 secs Computing kpt #: 37 total cpu time spent up to now is 48.5 secs Computing kpt #: 38 total cpu time spent up to now is 49.9 secs Computing kpt #: 39 total cpu time spent up to now is 51.5 secs Computing kpt #: 40 total cpu time spent up to now is 53.2 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 56.9 secs Computing kpt #: 43 total cpu time spent up to now is 59.5 secs Computing kpt #: 44 total cpu time spent up to now is 61.1 secs Computing kpt #: 45 total cpu time spent up to now is 62.5 secs Computing kpt #: 46 total cpu time spent up to now is 63.9 secs Computing kpt #: 47 total cpu time spent up to now is 65.2 secs Computing kpt #: 48 total cpu time spent up to now is 66.6 secs Computing kpt #: 49 total cpu time spent up to now is 68.0 secs Computing kpt #: 50 total cpu time spent up to now is 69.3 secs Computing kpt #: 51 total cpu time spent up to now is 70.7 secs Computing kpt #: 52 total cpu time spent up to now is 72.0 secs Computing kpt #: 53 total cpu time spent up to now is 73.3 secs Computing kpt #: 54 total cpu time spent up to now is 74.7 secs Computing kpt #: 55 total cpu time spent up to now is 76.2 secs Computing kpt #: 56 total cpu time spent up to now is 77.7 secs Computing kpt #: 57 total cpu time spent up to now is 79.1 secs Computing kpt #: 58 total cpu time spent up to now is 80.6 secs Computing kpt #: 59 total cpu time spent up to now is 82.1 secs Computing kpt #: 60 total cpu time spent up to now is 83.6 secs Computing kpt #: 61 total cpu time spent up to now is 85.0 secs Computing kpt #: 62 total cpu time spent up to now is 86.5 secs Computing kpt #: 63 total cpu time spent up to now is 87.8 secs Computing kpt #: 64 total cpu time spent up to now is 89.1 secs Computing kpt #: 65 total cpu time spent up to now is 90.4 secs Computing kpt #: 66 total cpu time spent up to now is 91.7 secs Computing kpt #: 67 total cpu time spent up to now is 93.0 secs Computing kpt #: 68 total cpu time spent up to now is 94.3 secs Computing kpt #: 69 total cpu time spent up to now is 95.6 secs Computing kpt #: 70 total cpu time spent up to now is 96.9 secs Computing kpt #: 71 total cpu time spent up to now is 98.3 secs Computing kpt #: 72 total cpu time spent up to now is 99.6 secs Computing kpt #: 73 total cpu time spent up to now is 101.0 secs Computing kpt #: 74 total cpu time spent up to now is 102.3 secs Computing kpt #: 75 total cpu time spent up to now is 103.6 secs Computing kpt #: 76 total cpu time spent up to now is 104.9 secs Computing kpt #: 77 total cpu time spent up to now is 106.1 secs Computing kpt #: 78 total cpu time spent up to now is 107.4 secs Computing kpt #: 79 total cpu time spent up to now is 108.6 secs Computing kpt #: 80 total cpu time spent up to now is 109.8 secs Computing kpt #: 81 total cpu time spent up to now is 111.0 secs Computing kpt #: 82 total cpu time spent up to now is 112.2 secs Computing kpt #: 83 total cpu time spent up to now is 113.4 secs Computing kpt #: 84 total cpu time spent up to now is 114.5 secs Computing kpt #: 85 total cpu time spent up to now is 115.7 secs Computing kpt #: 86 total cpu time spent up to now is 116.8 secs Computing kpt #: 87 total cpu time spent up to now is 118.0 secs Computing kpt #: 88 total cpu time spent up to now is 119.1 secs Computing kpt #: 89 total cpu time spent up to now is 120.3 secs Computing kpt #: 90 total cpu time spent up to now is 121.4 secs Computing kpt #: 91 total cpu time spent up to now is 122.5 secs Computing kpt #: 92 total cpu time spent up to now is 123.7 secs Computing kpt #: 93 total cpu time spent up to now is 124.7 secs Computing kpt #: 94 total cpu time spent up to now is 125.9 secs Computing kpt #: 95 total cpu time spent up to now is 127.0 secs Computing kpt #: 96 total cpu time spent up to now is 127.9 secs Computing kpt #: 97 total cpu time spent up to now is 128.9 secs Computing kpt #: 98 total cpu time spent up to now is 130.0 secs Computing kpt #: 99 total cpu time spent up to now is 131.0 secs Computing kpt #: 100 total cpu time spent up to now is 132.1 secs Computing kpt #: 101 total cpu time spent up to now is 133.0 secs Computing kpt #: 102 total cpu time spent up to now is 134.0 secs Computing kpt #: 103 total cpu time spent up to now is 135.1 secs Computing kpt #: 104 total cpu time spent up to now is 136.2 secs Computing kpt #: 105 total cpu time spent up to now is 137.3 secs Computing kpt #: 106 total cpu time spent up to now is 138.4 secs Computing kpt #: 107 total cpu time spent up to now is 139.5 secs Computing kpt #: 108 total cpu time spent up to now is 140.6 secs Computing kpt #: 109 total cpu time spent up to now is 141.7 secs Computing kpt #: 110 total cpu time spent up to now is 142.9 secs Computing kpt #: 111 total cpu time spent up to now is 144.0 secs Computing kpt #: 112 total cpu time spent up to now is 145.1 secs Computing kpt #: 113 total cpu time spent up to now is 146.3 secs Computing kpt #: 114 total cpu time spent up to now is 147.4 secs Computing kpt #: 115 total cpu time spent up to now is 148.5 secs Computing kpt #: 116 total cpu time spent up to now is 149.7 secs Computing kpt #: 117 total cpu time spent up to now is 150.8 secs Computing kpt #: 118 total cpu time spent up to now is 152.0 secs Computing kpt #: 119 total cpu time spent up to now is 153.2 secs Computing kpt #: 120 total cpu time spent up to now is 154.4 secs Computing kpt #: 121 total cpu time spent up to now is 155.6 secs Computing kpt #: 122 total cpu time spent up to now is 156.9 secs Computing kpt #: 123 total cpu time spent up to now is 158.1 secs Computing kpt #: 124 total cpu time spent up to now is 159.3 secs Computing kpt #: 125 total cpu time spent up to now is 160.5 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 162.8 secs Computing kpt #: 128 total cpu time spent up to now is 163.9 secs Computing kpt #: 129 total cpu time spent up to now is 165.0 secs Computing kpt #: 130 total cpu time spent up to now is 166.1 secs Computing kpt #: 131 total cpu time spent up to now is 167.2 secs Computing kpt #: 132 total cpu time spent up to now is 168.2 secs Computing kpt #: 133 total cpu time spent up to now is 169.3 secs Computing kpt #: 134 total cpu time spent up to now is 170.4 secs Computing kpt #: 135 total cpu time spent up to now is 171.5 secs Computing kpt #: 136 total cpu time spent up to now is 172.5 secs Computing kpt #: 137 total cpu time spent up to now is 173.5 secs Computing kpt #: 138 total cpu time spent up to now is 174.4 secs Computing kpt #: 139 total cpu time spent up to now is 175.4 secs Computing kpt #: 140 total cpu time spent up to now is 176.3 secs Computing kpt #: 141 total cpu time spent up to now is 177.3 secs Computing kpt #: 142 total cpu time spent up to now is 178.2 secs Computing kpt #: 143 total cpu time spent up to now is 179.1 secs Computing kpt #: 144 total cpu time spent up to now is 180.0 secs Computing kpt #: 145 total cpu time spent up to now is 180.9 secs Computing kpt #: 146 total cpu time spent up to now is 181.8 secs Computing kpt #: 147 total cpu time spent up to now is 182.6 secs Computing kpt #: 148 total cpu time spent up to now is 183.5 secs Computing kpt #: 149 total cpu time spent up to now is 184.4 secs Computing kpt #: 150 total cpu time spent up to now is 185.3 secs Computing kpt #: 151 total cpu time spent up to now is 186.2 secs Computing kpt #: 152 total cpu time spent up to now is 187.1 secs Computing kpt #: 153 total cpu time spent up to now is 188.0 secs Computing kpt #: 154 total cpu time spent up to now is 188.9 secs Computing kpt #: 155 total cpu time spent up to now is 189.9 secs Computing kpt #: 156 total cpu time spent up to now is 190.8 secs Computing kpt #: 157 total cpu time spent up to now is 191.8 secs Computing kpt #: 158 total cpu time spent up to now is 192.7 secs Computing kpt #: 159 total cpu time spent up to now is 193.8 secs Computing kpt #: 160 total cpu time spent up to now is 194.7 secs Computing kpt #: 161 total cpu time spent up to now is 195.7 secs Computing kpt #: 162 total cpu time spent up to now is 196.8 secs Computing kpt #: 163 total cpu time spent up to now is 197.8 secs Computing kpt #: 164 total cpu time spent up to now is 198.9 secs Computing kpt #: 165 total cpu time spent up to now is 200.0 secs Computing kpt #: 166 total cpu time spent up to now is 201.3 secs Computing kpt #: 167 total cpu time spent up to now is 202.5 secs Computing kpt #: 168 total cpu time spent up to now is 203.8 secs Computing kpt #: 169 total cpu time spent up to now is 205.2 secs Computing kpt #: 170 total cpu time spent up to now is 206.5 secs Computing kpt #: 171 total cpu time spent up to now is 207.9 secs Computing kpt #: 172 total cpu time spent up to now is 209.3 secs Computing kpt #: 173 total cpu time spent up to now is 210.8 secs Computing kpt #: 174 total cpu time spent up to now is 212.4 secs Computing kpt #: 175 total cpu time spent up to now is 214.2 secs Computing kpt #: 176 total cpu time spent up to now is 216.5 secs Computing kpt #: 177 total cpu time spent up to now is 218.4 secs Computing kpt #: 178 total cpu time spent up to now is 219.8 secs Computing kpt #: 179 total cpu time spent up to now is 221.3 secs Computing kpt #: 180 total cpu time spent up to now is 222.7 secs Computing kpt #: 181 total cpu time spent up to now is 224.0 secs Computing kpt #: 182 total cpu time spent up to now is 225.3 secs Computing kpt #: 183 total cpu time spent up to now is 226.5 secs Computing kpt #: 184 total cpu time spent up to now is 227.8 secs Computing kpt #: 185 total cpu time spent up to now is 229.0 secs Computing kpt #: 186 total cpu time spent up to now is 230.2 secs Computing kpt #: 187 total cpu time spent up to now is 231.4 secs Computing kpt #: 188 total cpu time spent up to now is 232.9 secs Computing kpt #: 189 total cpu time spent up to now is 234.3 secs Computing kpt #: 190 total cpu time spent up to now is 235.8 secs Computing kpt #: 191 total cpu time spent up to now is 237.3 secs Computing kpt #: 192 total cpu time spent up to now is 238.6 secs Computing kpt #: 193 total cpu time spent up to now is 239.8 secs Computing kpt #: 194 total cpu time spent up to now is 241.0 secs Computing kpt #: 195 total cpu time spent up to now is 242.2 secs Computing kpt #: 196 total cpu time spent up to now is 243.4 secs Computing kpt #: 197 total cpu time spent up to now is 244.5 secs Computing kpt #: 198 total cpu time spent up to now is 245.6 secs Computing kpt #: 199 total cpu time spent up to now is 246.7 secs Computing kpt #: 200 total cpu time spent up to now is 247.8 secs Computing kpt #: 201 total cpu time spent up to now is 248.9 secs Computing kpt #: 202 total cpu time spent up to now is 250.0 secs Computing kpt #: 203 total cpu time spent up to now is 251.0 secs Computing kpt #: 204 total cpu time spent up to now is 251.9 secs Computing kpt #: 205 total cpu time spent up to now is 252.9 secs Computing kpt #: 206 total cpu time spent up to now is 253.9 secs Computing kpt #: 207 total cpu time spent up to now is 254.8 secs Computing kpt #: 208 total cpu time spent up to now is 255.7 secs Computing kpt #: 209 total cpu time spent up to now is 256.7 secs Computing kpt #: 210 total cpu time spent up to now is 257.6 secs Computing kpt #: 211 total cpu time spent up to now is 258.5 secs Computing kpt #: 212 total cpu time spent up to now is 259.5 secs Computing kpt #: 213 total cpu time spent up to now is 260.3 secs Computing kpt #: 214 total cpu time spent up to now is 261.2 secs Computing kpt #: 215 total cpu time spent up to now is 262.1 secs Computing kpt #: 216 total cpu time spent up to now is 263.0 secs ethr = 2.38E-08, avg # of iterations = 28.2 total cpu time spent up to now is 263.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15515 PWs) bands (ev): -16.1290 -16.1290 -10.9097 -10.9097 -10.5530 -10.5530 -10.5530 -10.5530 -4.8724 -4.8724 -3.8233 -3.8233 -3.8233 -3.8233 -3.4261 -3.4261 -3.4261 -3.4261 -2.0484 -2.0484 -1.9611 -1.9611 -1.9611 -1.9611 -0.0515 -0.0515 0.0132 0.0132 0.0132 0.0132 1.4268 1.4268 1.5615 1.5615 1.6610 1.6610 1.6610 1.6610 1.8770 1.8770 2.1024 2.1024 2.1024 2.1024 7.2596 7.2596 7.9816 7.9816 7.9816 7.9816 k = 0.0000 0.0179-0.0000 ( 15583 PWs) bands (ev): -16.1290 -16.1290 -10.9094 -10.9094 -10.5531 -10.5531 -10.5530 -10.5530 -4.8724 -4.8724 -3.8238 -3.8238 -3.8233 -3.8233 -3.4260 -3.4260 -3.4260 -3.4260 -2.0485 -2.0485 -1.9633 -1.9633 -1.9612 -1.9612 -0.0520 -0.0520 0.0118 0.0118 0.0135 0.0135 1.4204 1.4204 1.5698 1.5698 1.6608 1.6608 1.6615 1.6615 1.8766 1.8766 2.1020 2.1020 2.1069 2.1069 7.2631 7.2631 7.9839 7.9839 7.9843 7.9843 k = 0.0000 0.0357-0.0000 ( 15583 PWs) bands (ev): -16.1290 -16.1290 -10.9086 -10.9086 -10.5535 -10.5535 -10.5530 -10.5530 -4.8723 -4.8723 -3.8256 -3.8256 -3.8233 -3.8233 -3.4259 -3.4259 -3.4258 -3.4258 -2.0488 -2.0488 -1.9698 -1.9698 -1.9612 -1.9612 -0.0538 -0.0538 0.0079 0.0079 0.0141 0.0141 1.4051 1.4051 1.5897 1.5897 1.6601 1.6601 1.6637 1.6637 1.8757 1.8757 2.1009 2.1009 2.1210 2.1210 7.2735 7.2735 7.9906 7.9906 7.9924 7.9924 k = 0.0000 0.0536-0.0000 ( 15607 PWs) bands (ev): -16.1289 -16.1289 -10.9072 -10.9072 -10.5540 -10.5540 -10.5530 -10.5530 -4.8721 -4.8721 -3.8286 -3.8286 -3.8235 -3.8235 -3.4256 -3.4256 -3.4254 -3.4254 -2.0493 -2.0493 -1.9805 -1.9805 -1.9613 -1.9613 -0.0577 -0.0577 0.0027 0.0027 0.0151 0.0151 1.3866 1.3866 1.6110 1.6110 1.6589 1.6589 1.6701 1.6701 1.8743 1.8743 2.0990 2.0990 2.1459 2.1459 7.2907 7.2907 8.0017 8.0017 8.0057 8.0057 k = 0.0000 0.0714-0.0000 ( 15619 PWs) bands (ev): -16.1289 -16.1289 -10.9052 -10.9052 -10.5548 -10.5548 -10.5529 -10.5529 -4.8719 -4.8719 -3.8327 -3.8327 -3.8236 -3.8236 -3.4251 -3.4251 -3.4249 -3.4249 -2.0500 -2.0500 -1.9950 -1.9950 -1.9614 -1.9614 -0.0648 -0.0648 -0.0018 -0.0018 0.0165 0.0165 1.3676 1.3676 1.6244 1.6244 1.6574 1.6574 1.6845 1.6845 1.8723 1.8723 2.0965 2.0965 2.1835 2.1835 7.3146 7.3146 8.0173 8.0173 8.0243 8.0243 k = 0.0000 0.0893-0.0000 ( 15635 PWs) bands (ev): -16.1288 -16.1288 -10.9028 -10.9028 -10.5558 -10.5558 -10.5529 -10.5529 -4.8716 -4.8716 -3.8380 -3.8380 -3.8238 -3.8238 -3.4246 -3.4246 -3.4242 -3.4242 -2.0509 -2.0509 -2.0132 -2.0132 -1.9616 -1.9616 -0.0759 -0.0759 -0.0041 -0.0041 0.0183 0.0183 1.3491 1.3491 1.6287 1.6287 1.6554 1.6554 1.7044 1.7044 1.8698 1.8698 2.0932 2.0932 2.2354 2.2354 7.3451 7.3451 8.0372 8.0372 8.0479 8.0479 k = 0.0000 0.1071-0.0000 ( 15635 PWs) bands (ev): -16.1287 -16.1287 -10.8998 -10.8998 -10.5570 -10.5570 -10.5528 -10.5528 -4.8713 -4.8713 -3.8443 -3.8443 -3.8241 -3.8241 -3.4240 -3.4240 -3.4234 -3.4234 -2.0520 -2.0520 -2.0347 -2.0347 -1.9618 -1.9618 -0.0903 -0.0903 -0.0041 -0.0041 0.0204 0.0204 1.3313 1.3313 1.6281 1.6281 1.6530 1.6530 1.7235 1.7235 1.8669 1.8669 2.0892 2.0892 2.3023 2.3023 7.3819 7.3819 8.0614 8.0614 8.0764 8.0764 k = 0.0000 0.1250-0.0000 ( 15639 PWs) bands (ev): -16.1287 -16.1287 -10.8963 -10.8963 -10.5584 -10.5584 -10.5527 -10.5527 -4.8709 -4.8709 -3.8517 -3.8517 -3.8243 -3.8243 -3.4233 -3.4233 -3.4224 -3.4224 -2.0589 -2.0589 -2.0532 -2.0532 -1.9620 -1.9620 -0.1071 -0.1071 -0.0019 -0.0019 0.0228 0.0228 1.3142 1.3142 1.6252 1.6252 1.6502 1.6502 1.7386 1.7386 1.8638 1.8638 2.0845 2.0845 2.3837 2.3837 7.4248 7.4248 8.0900 8.0900 8.1097 8.1097 k = 0.0000 0.1429-0.0000 ( 15651 PWs) bands (ev): -16.1286 -16.1286 -10.8925 -10.8925 -10.5600 -10.5600 -10.5526 -10.5526 -4.8705 -4.8705 -3.8601 -3.8601 -3.8246 -3.8246 -3.4225 -3.4225 -3.4214 -3.4214 -2.0854 -2.0854 -2.0546 -2.0546 -1.9622 -1.9622 -0.1250 -0.1250 0.0017 0.0017 0.0255 0.0255 1.2975 1.2975 1.6209 1.6209 1.6471 1.6471 1.7492 1.7492 1.8604 1.8604 2.0792 2.0792 2.4783 2.4783 7.4734 7.4734 8.1227 8.1227 8.1474 8.1474 k = 0.0000 0.1607-0.0000 ( 15659 PWs) bands (ev): -16.1284 -16.1284 -10.8881 -10.8881 -10.5617 -10.5617 -10.5525 -10.5525 -4.8701 -4.8701 -3.8694 -3.8694 -3.8250 -3.8250 -3.4216 -3.4216 -3.4202 -3.4202 -2.1137 -2.1137 -2.0561 -2.0561 -1.9624 -1.9624 -0.1432 -0.1432 0.0065 0.0065 0.0284 0.0284 1.2812 1.2812 1.6158 1.6158 1.6437 1.6437 1.7558 1.7558 1.8570 1.8570 2.0732 2.0732 2.5844 2.5844 7.5275 7.5275 8.1596 8.1596 8.1893 8.1893 k = 0.0000 0.1786-0.0000 ( 15643 PWs) bands (ev): -16.1283 -16.1283 -10.8835 -10.8835 -10.5637 -10.5637 -10.5524 -10.5524 -4.8696 -4.8696 -3.8795 -3.8795 -3.8253 -3.8253 -3.4206 -3.4206 -3.4190 -3.4190 -2.1433 -2.1433 -2.0577 -2.0577 -1.9626 -1.9626 -0.1610 -0.1610 0.0121 0.0121 0.0315 0.0315 1.2651 1.2651 1.6101 1.6101 1.6400 1.6400 1.7590 1.7590 1.8536 1.8536 2.0666 2.0666 2.6999 2.6999 7.5865 7.5865 8.2006 8.2006 8.2351 8.2351 k = 0.0000 0.1964-0.0000 ( 15655 PWs) bands (ev): -16.1282 -16.1282 -10.8785 -10.8785 -10.5658 -10.5658 -10.5523 -10.5523 -4.8691 -4.8691 -3.8903 -3.8903 -3.8257 -3.8257 -3.4196 -3.4196 -3.4177 -3.4177 -2.1737 -2.1737 -2.0594 -2.0594 -1.9629 -1.9629 -0.1781 -0.1781 0.0184 0.0184 0.0348 0.0348 1.2492 1.2492 1.6040 1.6040 1.6360 1.6360 1.7597 1.7597 1.8503 1.8503 2.0595 2.0595 2.8234 2.8234 7.6500 7.6500 8.2456 8.2456 8.2845 8.2845 k = 0.0000 0.2143-0.0000 ( 15679 PWs) bands (ev): -16.1281 -16.1281 -10.8732 -10.8732 -10.5681 -10.5681 -10.5521 -10.5521 -4.8686 -4.8686 -3.9018 -3.9018 -3.8261 -3.8261 -3.4186 -3.4186 -3.4163 -3.4163 -2.2044 -2.2044 -2.0612 -2.0612 -1.9631 -1.9631 -0.1942 -0.1942 0.0251 0.0251 0.0381 0.0381 1.2334 1.2334 1.5975 1.5975 1.6318 1.6318 1.7584 1.7584 1.8472 1.8472 2.0518 2.0518 2.9532 2.9532 7.7175 7.7175 8.2946 8.2946 8.3368 8.3368 k = 0.0000 0.2321-0.0000 ( 15683 PWs) bands (ev): -16.1279 -16.1279 -10.8677 -10.8677 -10.5705 -10.5705 -10.5520 -10.5520 -4.8680 -4.8680 -3.9137 -3.9137 -3.8265 -3.8265 -3.4175 -3.4175 -3.4150 -3.4150 -2.2350 -2.2350 -2.0630 -2.0630 -1.9633 -1.9633 -0.2091 -0.2091 0.0321 0.0321 0.0415 0.0415 1.2179 1.2179 1.5908 1.5908 1.6275 1.6275 1.7557 1.7557 1.8446 1.8446 2.0437 2.0437 3.0880 3.0880 7.7881 7.7881 8.3475 8.3475 8.3919 8.3919 k = 0.0000 0.2500-0.0000 ( 15675 PWs) bands (ev): -16.1278 -16.1278 -10.8620 -10.8620 -10.5731 -10.5731 -10.5519 -10.5519 -4.8675 -4.8675 -3.9260 -3.9260 -3.8269 -3.8269 -3.4164 -3.4164 -3.4135 -3.4135 -2.2651 -2.2651 -2.0649 -2.0649 -1.9636 -1.9636 -0.2228 -0.2228 0.0394 0.0394 0.0449 0.0449 1.2026 1.2026 1.5841 1.5841 1.6230 1.6230 1.7520 1.7520 1.8424 1.8424 2.0351 2.0351 3.2264 3.2264 7.8613 7.8613 8.4044 8.4044 8.4490 8.4490 k = 0.0000 0.2679-0.0000 ( 15687 PWs) bands (ev): -16.1276 -16.1276 -10.8562 -10.8562 -10.5757 -10.5757 -10.5518 -10.5518 -4.8669 -4.8669 -3.9385 -3.9385 -3.8273 -3.8273 -3.4153 -3.4153 -3.4121 -3.4121 -2.2942 -2.2942 -2.0667 -2.0667 -1.9638 -1.9638 -0.2353 -0.2353 0.0468 0.0468 0.0482 0.0482 1.1878 1.1878 1.5773 1.5773 1.6185 1.6185 1.7476 1.7476 1.8407 1.8407 2.0261 2.0261 3.3672 3.3672 7.9360 7.9360 8.4652 8.4652 8.5077 8.5077 k = 0.0000 0.2857-0.0000 ( 15671 PWs) bands (ev): -16.1275 -16.1275 -10.8504 -10.8504 -10.5784 -10.5784 -10.5516 -10.5516 -4.8664 -4.8664 -3.9511 -3.9511 -3.8277 -3.8277 -3.4143 -3.4143 -3.4107 -3.4107 -2.3221 -2.3221 -2.0686 -2.0686 -1.9640 -1.9640 -0.2464 -0.2464 0.0515 0.0515 0.0541 0.0541 1.1733 1.1733 1.5706 1.5706 1.6139 1.6139 1.7426 1.7426 1.8398 1.8398 2.0168 2.0168 3.5091 3.5091 8.0112 8.0112 8.5300 8.5300 8.5673 8.5673 k = 0.0000 0.3036-0.0000 ( 15687 PWs) bands (ev): -16.1274 -16.1274 -10.8446 -10.8446 -10.5812 -10.5812 -10.5515 -10.5515 -4.8658 -4.8658 -3.9635 -3.9635 -3.8281 -3.8281 -3.4132 -3.4132 -3.4094 -3.4094 -2.3484 -2.3484 -2.0704 -2.0704 -1.9642 -1.9642 -0.2564 -0.2564 0.0546 0.0546 0.0613 0.0613 1.1595 1.1595 1.5642 1.5642 1.6094 1.6094 1.7375 1.7375 1.8395 1.8395 2.0072 2.0072 3.6507 3.6507 8.0859 8.0859 8.5989 8.5989 8.6271 8.6271 k = 0.0000 0.3214-0.0000 ( 15695 PWs) bands (ev): -16.1272 -16.1272 -10.8389 -10.8389 -10.5839 -10.5839 -10.5514 -10.5514 -4.8653 -4.8653 -3.9756 -3.9756 -3.8285 -3.8285 -3.4122 -3.4122 -3.4081 -3.4081 -2.3730 -2.3730 -2.0721 -2.0721 -1.9643 -1.9643 -0.2652 -0.2652 0.0576 0.0576 0.0684 0.0684 1.1464 1.1464 1.5580 1.5580 1.6050 1.6050 1.7322 1.7322 1.8399 1.8399 1.9973 1.9973 3.7907 3.7907 8.1589 8.1589 8.6716 8.6716 8.6864 8.6864 k = 0.0000 0.3393-0.0000 ( 15687 PWs) bands (ev): -16.1271 -16.1271 -10.8334 -10.8334 -10.5867 -10.5867 -10.5513 -10.5513 -4.8648 -4.8648 -3.9872 -3.9872 -3.8288 -3.8288 -3.4112 -3.4112 -3.4068 -3.4068 -2.3957 -2.3957 -2.0737 -2.0737 -1.9645 -1.9645 -0.2730 -0.2730 0.0604 0.0604 0.0750 0.0750 1.1341 1.1341 1.5521 1.5521 1.6008 1.6008 1.7271 1.7271 1.8412 1.8412 1.9874 1.9874 3.9275 3.9275 8.2287 8.2287 8.7443 8.7443 8.7481 8.7481 k = 0.0000 0.3571-0.0000 ( 15699 PWs) bands (ev): -16.1270 -16.1270 -10.8282 -10.8282 -10.5893 -10.5893 -10.5512 -10.5512 -4.8644 -4.8644 -3.9981 -3.9981 -3.8292 -3.8292 -3.4103 -3.4103 -3.4057 -3.4057 -2.4163 -2.4163 -2.0752 -2.0752 -1.9646 -1.9646 -0.2797 -0.2797 0.0630 0.0630 0.0813 0.0813 1.1227 1.1227 1.5466 1.5466 1.5967 1.5967 1.7221 1.7221 1.8432 1.8432 1.9774 1.9774 4.0592 4.0592 8.2943 8.2943 8.7998 8.7998 8.8277 8.8277 k = 0.0000 0.3750-0.0000 ( 15719 PWs) bands (ev): -16.1269 -16.1269 -10.8233 -10.8233 -10.5918 -10.5918 -10.5511 -10.5511 -4.8640 -4.8640 -4.0082 -4.0082 -3.8295 -3.8295 -3.4095 -3.4095 -3.4046 -3.4046 -2.4347 -2.4347 -2.0766 -2.0766 -1.9648 -1.9648 -0.2855 -0.2855 0.0653 0.0653 0.0871 0.0871 1.1124 1.1124 1.5417 1.5417 1.5930 1.5930 1.7175 1.7175 1.8459 1.8459 1.9675 1.9675 4.1840 4.1840 8.3544 8.3544 8.8522 8.8522 8.9095 8.9095 k = 0.0000 0.3929-0.0000 ( 15699 PWs) bands (ev): -16.1268 -16.1268 -10.8188 -10.8188 -10.5941 -10.5941 -10.5510 -10.5510 -4.8636 -4.8636 -4.0174 -4.0174 -3.8297 -3.8297 -3.4087 -3.4087 -3.4037 -3.4037 -2.4508 -2.4508 -2.0778 -2.0778 -1.9649 -1.9649 -0.2904 -0.2904 0.0673 0.0673 0.0923 0.0923 1.1033 1.1033 1.5372 1.5372 1.5897 1.5897 1.7133 1.7133 1.8493 1.8493 1.9577 1.9577 4.2997 4.2997 8.4080 8.4080 8.9003 8.9003 8.9919 8.9919 k = 0.0000 0.4107-0.0000 ( 15695 PWs) bands (ev): -16.1267 -16.1267 -10.8149 -10.8149 -10.5962 -10.5962 -10.5509 -10.5509 -4.8633 -4.8633 -4.0254 -4.0254 -3.8300 -3.8300 -3.4081 -3.4081 -3.4029 -3.4029 -2.4644 -2.4644 -2.0789 -2.0789 -1.9650 -1.9650 -0.2944 -0.2944 0.0691 0.0691 0.0968 0.0968 1.0954 1.0954 1.5334 1.5334 1.5867 1.5867 1.7096 1.7096 1.8534 1.8534 1.9482 1.9482 4.4038 4.4038 8.4542 8.4542 8.9432 8.9432 9.0728 9.0728 k = 0.0000 0.4286-0.0000 ( 15679 PWs) bands (ev): -16.1267 -16.1267 -10.8115 -10.8115 -10.5981 -10.5981 -10.5509 -10.5509 -4.8630 -4.8630 -4.0321 -4.0321 -3.8302 -3.8302 -3.4076 -3.4076 -3.4022 -3.4022 -2.4757 -2.4757 -2.0798 -2.0798 -1.9650 -1.9650 -0.2976 -0.2976 0.0706 0.0706 0.1006 0.1006 1.0888 1.0888 1.5302 1.5302 1.5843 1.5843 1.7064 1.7064 1.8579 1.8579 1.9391 1.9391 4.4938 4.4938 8.4923 8.4923 8.9799 8.9799 9.1485 9.1485 k = 0.0000 0.4464-0.0000 ( 15687 PWs) bands (ev): -16.1266 -16.1266 -10.8088 -10.8088 -10.5995 -10.5995 -10.5508 -10.5508 -4.8628 -4.8628 -4.0374 -4.0374 -3.8303 -3.8303 -3.4071 -3.4071 -3.4017 -3.4017 -2.4845 -2.4845 -2.0805 -2.0805 -1.9651 -1.9651 -0.3001 -0.3001 0.0717 0.0717 0.1036 0.1036 1.0836 1.0836 1.5277 1.5277 1.5823 1.5823 1.7039 1.7039 1.8626 1.8626 1.9309 1.9309 4.5673 4.5673 8.5218 8.5218 9.0095 9.0095 9.1335 9.1335 k = 0.0000 0.4643-0.0000 ( 15655 PWs) bands (ev): -16.1266 -16.1266 -10.8068 -10.8068 -10.6006 -10.6006 -10.5508 -10.5508 -4.8627 -4.8627 -4.0413 -4.0413 -3.8304 -3.8304 -3.4068 -3.4068 -3.4013 -3.4013 -2.4908 -2.4908 -2.0810 -2.0810 -1.9651 -1.9651 -0.3018 -0.3018 0.0726 0.0726 0.1058 0.1058 1.0798 1.0798 1.5259 1.5259 1.5808 1.5808 1.7021 1.7021 1.8670 1.8670 1.9240 1.9240 4.6218 4.6218 8.5424 8.5424 9.0312 9.0312 9.0764 9.0764 k = 0.0000 0.4821-0.0000 ( 15652 PWs) bands (ev): -16.1265 -16.1265 -10.8056 -10.8056 -10.6013 -10.6013 -10.5507 -10.5507 -4.8626 -4.8626 -4.0437 -4.0437 -3.8305 -3.8305 -3.4066 -3.4066 -3.4010 -3.4010 -2.4945 -2.4945 -2.0813 -2.0813 -1.9651 -1.9651 -0.3029 -0.3029 0.0731 0.0731 0.1071 0.1071 1.0776 1.0776 1.5248 1.5248 1.5800 1.5800 1.7010 1.7010 1.8704 1.8704 1.9191 1.9191 4.6553 4.6553 8.5545 8.5545 9.0414 9.0414 9.0445 9.0445 k = 0.0000 0.5000-0.0000 ( 15624 PWs) bands (ev): -16.1265 -16.1265 -10.8052 -10.8052 -10.6015 -10.6015 -10.5507 -10.5507 -4.8625 -4.8625 -4.0445 -4.0445 -3.8305 -3.8305 -3.4066 -3.4066 -3.4009 -3.4009 -2.4958 -2.4958 -2.0814 -2.0814 -1.9652 -1.9652 -0.3032 -0.3032 0.0732 0.0732 0.1076 0.1076 1.0768 1.0768 1.5244 1.5244 1.5797 1.5797 1.7007 1.7007 1.8717 1.8717 1.9172 1.9172 4.6667 4.6667 8.5585 8.5585 9.0296 9.0296 9.0490 9.0490 k = 0.0000 0.5000-0.0000 ( 15624 PWs) bands (ev): -16.1265 -16.1265 -10.8052 -10.8052 -10.6015 -10.6015 -10.5507 -10.5507 -4.8625 -4.8625 -4.0445 -4.0445 -3.8305 -3.8305 -3.4066 -3.4066 -3.4009 -3.4009 -2.4958 -2.4958 -2.0814 -2.0814 -1.9652 -1.9652 -0.3032 -0.3032 0.0732 0.0732 0.1076 0.1076 1.0768 1.0768 1.5244 1.5244 1.5797 1.5797 1.7007 1.7007 1.8717 1.8717 1.9172 1.9172 4.6667 4.6667 8.5585 8.5585 9.0296 9.0296 9.0490 9.0490 k = 0.0179 0.5000-0.0000 ( 15662 PWs) bands (ev): -16.1265 -16.1265 -10.8049 -10.8049 -10.6015 -10.6015 -10.5508 -10.5508 -4.8626 -4.8626 -4.0446 -4.0446 -3.8310 -3.8310 -3.4067 -3.4067 -3.4010 -3.4010 -2.4959 -2.4959 -2.0816 -2.0816 -1.9668 -1.9668 -0.3266 -0.3266 0.0823 0.0823 0.1256 0.1256 1.0766 1.0766 1.5212 1.5212 1.5827 1.5827 1.7008 1.7008 1.8726 1.8726 1.9177 1.9177 4.6682 4.6682 8.5604 8.5604 9.0277 9.0277 9.0504 9.0504 k = 0.0357 0.5000-0.0000 ( 15678 PWs) bands (ev): -16.1265 -16.1265 -10.8040 -10.8040 -10.6016 -10.6016 -10.5510 -10.5510 -4.8626 -4.8626 -4.0448 -4.0448 -3.8323 -3.8323 -3.4069 -3.4069 -3.4011 -3.4011 -2.4961 -2.4961 -2.0822 -2.0822 -1.9718 -1.9718 -0.3834 -0.3834 0.0893 0.0893 0.1868 0.1868 1.0759 1.0759 1.5133 1.5133 1.5902 1.5902 1.7013 1.7013 1.8756 1.8756 1.9189 1.9189 4.6726 4.6726 8.5661 8.5661 9.0218 9.0218 9.0549 9.0549 k = 0.0536 0.5000-0.0000 ( 15686 PWs) bands (ev): -16.1265 -16.1265 -10.8024 -10.8024 -10.6016 -10.6016 -10.5514 -10.5514 -4.8628 -4.8628 -4.0452 -4.0452 -3.8345 -3.8345 -3.4074 -3.4074 -3.4013 -3.4013 -2.4965 -2.4965 -2.0831 -2.0831 -1.9800 -1.9800 -0.4544 -0.4544 0.0935 0.0935 0.2723 0.2723 1.0747 1.0747 1.5035 1.5035 1.5992 1.5992 1.7021 1.7021 1.8806 1.8806 1.9212 1.9212 4.6801 4.6801 8.5751 8.5751 9.0123 9.0123 9.0624 9.0624 k = 0.0714 0.5000-0.0000 ( 15694 PWs) bands (ev): -16.1264 -16.1264 -10.8003 -10.8003 -10.6017 -10.6017 -10.5520 -10.5520 -4.8630 -4.8630 -4.0458 -4.0458 -3.8376 -3.8376 -3.4080 -3.4080 -3.4014 -3.4014 -2.4971 -2.4971 -2.0844 -2.0844 -1.9914 -1.9914 -0.5293 -0.5293 0.0979 0.0979 0.3684 0.3684 1.0729 1.0729 1.4935 1.4935 1.6081 1.6081 1.7032 1.7032 1.8877 1.8877 1.9247 1.9247 4.6907 4.6907 8.5871 8.5871 9.0001 9.0001 9.0729 9.0729 k = 0.0893 0.5000-0.0000 ( 15698 PWs) bands (ev): -16.1264 -16.1264 -10.7977 -10.7977 -10.6017 -10.6017 -10.5526 -10.5526 -4.8632 -4.8632 -4.0465 -4.0465 -3.8415 -3.8415 -3.4089 -3.4089 -3.4016 -3.4016 -2.4977 -2.4977 -2.0861 -2.0861 -2.0060 -2.0060 -0.6035 -0.6035 0.1031 0.1031 0.4692 0.4692 1.0706 1.0706 1.4842 1.4842 1.6160 1.6160 1.7043 1.7043 1.8969 1.8969 1.9298 1.9298 4.7045 4.7045 8.6010 8.6010 8.9862 8.9862 9.0863 9.0863 k = 0.1071 0.5000-0.0000 ( 15692 PWs) bands (ev): -16.1263 -16.1263 -10.7944 -10.7944 -10.6018 -10.6018 -10.5535 -10.5535 -4.8635 -4.8635 -4.0474 -4.0474 -3.8462 -3.8462 -3.4100 -3.4100 -3.4018 -3.4018 -2.4986 -2.4986 -2.0883 -2.0883 -2.0235 -2.0235 -0.6746 -0.6746 0.1092 0.1092 0.5716 0.5716 1.0677 1.0677 1.4763 1.4763 1.6225 1.6225 1.7053 1.7053 1.9083 1.9083 1.9370 1.9370 4.7216 4.7216 8.6152 8.6152 8.9726 8.9726 9.1025 9.1025 k = 0.1250 0.5000-0.0000 ( 15670 PWs) bands (ev): -16.1263 -16.1263 -10.7907 -10.7907 -10.6019 -10.6019 -10.5545 -10.5545 -4.8639 -4.8639 -4.0485 -4.0485 -3.8517 -3.8517 -3.4113 -3.4113 -3.4019 -3.4019 -2.4995 -2.4995 -2.0914 -2.0914 -2.0434 -2.0434 -0.7414 -0.7414 0.1162 0.1162 0.6732 0.6732 1.0641 1.0641 1.4700 1.4700 1.6274 1.6274 1.7061 1.7061 1.9220 1.9220 1.9466 1.9466 4.7423 4.7423 8.6274 8.6274 8.9619 8.9619 9.1214 9.1214 k = 0.1429 0.5000-0.0000 ( 15674 PWs) bands (ev): -16.1262 -16.1262 -10.7864 -10.7864 -10.6021 -10.6021 -10.5557 -10.5557 -4.8643 -4.8643 -4.0499 -4.0499 -3.8578 -3.8578 -3.4128 -3.4128 -3.4020 -3.4020 -2.5006 -2.5006 -2.0965 -2.0965 -2.0643 -2.0643 -0.8032 -0.8032 0.1240 0.1240 0.7721 0.7721 1.0598 1.0598 1.4660 1.4660 1.6306 1.6306 1.7065 1.7065 1.9382 1.9382 1.9589 1.9589 4.7668 4.7668 8.6345 8.6345 8.9576 8.9576 9.1430 9.1430 k = 0.1607 0.5000-0.0000 ( 15672 PWs) bands (ev): -16.1261 -16.1261 -10.7817 -10.7817 -10.6022 -10.6022 -10.5571 -10.5571 -4.8647 -4.8647 -4.0514 -4.0514 -3.8646 -3.8646 -3.4145 -3.4145 -3.4020 -3.4020 -2.5017 -2.5017 -2.1084 -2.1084 -2.0811 -2.0811 -0.8598 -0.8598 0.1326 0.1326 0.8663 0.8663 1.0548 1.0548 1.4644 1.4644 1.6323 1.6323 1.7063 1.7063 1.9574 1.9574 1.9741 1.9741 4.7953 4.7953 8.6331 8.6331 8.9632 8.9632 9.1669 9.1669 k = 0.1786 0.5000-0.0000 ( 15676 PWs) bands (ev): -16.1260 -16.1260 -10.7765 -10.7765 -10.6023 -10.6023 -10.5586 -10.5586 -4.8651 -4.8651 -4.0532 -4.0532 -3.8719 -3.8719 -3.4163 -3.4163 -3.4020 -3.4020 -2.5030 -2.5030 -2.1312 -2.1312 -2.0894 -2.0894 -0.9111 -0.9111 0.1419 0.1419 0.9538 0.9538 1.0494 1.0494 1.4655 1.4655 1.6325 1.6325 1.7055 1.7055 1.9800 1.9800 1.9923 1.9923 4.8281 4.8281 8.6215 8.6215 8.9808 8.9808 9.1930 9.1930 k = 0.1964 0.5000-0.0000 ( 15678 PWs) bands (ev): -16.1259 -16.1259 -10.7709 -10.7709 -10.6025 -10.6025 -10.5603 -10.5603 -4.8656 -4.8656 -4.0552 -4.0552 -3.8797 -3.8797 -3.4182 -3.4182 -3.4020 -3.4020 -2.5043 -2.5043 -2.1595 -2.1595 -2.0940 -2.0940 -0.9571 -0.9571 0.1518 0.1518 1.0297 1.0297 1.0464 1.0464 1.4698 1.4698 1.6314 1.6314 1.7039 1.7039 2.0043 2.0043 2.0158 2.0158 4.8653 4.8653 8.5999 8.5999 9.0100 9.0100 9.2212 9.2212 k = 0.2143 0.5000-0.0000 ( 15668 PWs) bands (ev): -16.1258 -16.1258 -10.7650 -10.7650 -10.6026 -10.6026 -10.5622 -10.5622 -4.8661 -4.8661 -4.0575 -4.0575 -3.8878 -3.8878 -3.4202 -3.4202 -3.4020 -3.4020 -2.5057 -2.5057 -2.1901 -2.1901 -2.0975 -2.0975 -0.9981 -0.9981 0.1621 0.1621 1.0351 1.0351 1.1033 1.1033 1.4772 1.4772 1.6293 1.6293 1.7015 1.7015 2.0265 2.0265 2.0486 2.0486 4.9074 4.9074 8.5703 8.5703 9.0488 9.0488 9.2512 9.2512 k = 0.2321 0.5000-0.0000 ( 15656 PWs) bands (ev): -16.1257 -16.1257 -10.7588 -10.7588 -10.6028 -10.6028 -10.5643 -10.5643 -4.8666 -4.8666 -4.0601 -4.0601 -3.8961 -3.8961 -3.4222 -3.4222 -3.4019 -3.4019 -2.5071 -2.5071 -2.2218 -2.2218 -2.1007 -2.1007 -1.0344 -1.0344 0.1728 0.1728 1.0282 1.0282 1.1610 1.1610 1.4876 1.4876 1.6263 1.6263 1.6984 1.6984 2.0478 2.0478 2.0893 2.0893 4.9545 4.9545 8.5348 8.5348 9.0949 9.0949 9.2826 9.2826 k = 0.2500 0.5000-0.0000 ( 15656 PWs) bands (ev): -16.1256 -16.1256 -10.7523 -10.7523 -10.6030 -10.6030 -10.5666 -10.5666 -4.8671 -4.8671 -4.0630 -4.0630 -3.9044 -3.9044 -3.4243 -3.4243 -3.4018 -3.4018 -2.5085 -2.5085 -2.2538 -2.2538 -2.1038 -2.1038 -1.0663 -1.0663 0.1838 0.1838 1.0208 1.0208 1.2078 1.2078 1.5005 1.5005 1.6226 1.6226 1.6947 1.6947 2.0690 2.0690 2.1366 2.1366 5.0068 5.0068 8.4950 8.4950 9.1453 9.1453 9.2830 9.2830 k = 0.2679 0.5000-0.0000 ( 15644 PWs) bands (ev): -16.1254 -16.1254 -10.7456 -10.7456 -10.6032 -10.6032 -10.5690 -10.5690 -4.8676 -4.8676 -4.0662 -4.0662 -3.9127 -3.9127 -3.4264 -3.4264 -3.4018 -3.4018 -2.5099 -2.5099 -2.2856 -2.2856 -2.1067 -2.1067 -1.0943 -1.0943 0.1948 0.1948 1.0132 1.0132 1.2445 1.2445 1.5149 1.5149 1.6185 1.6185 1.6905 1.6905 2.0900 2.0900 2.1891 2.1891 5.0645 5.0645 8.4520 8.4520 9.1960 9.1960 9.2723 9.2723 k = 0.2857 0.5000-0.0000 ( 15666 PWs) bands (ev): -16.1253 -16.1253 -10.7388 -10.7388 -10.6034 -10.6034 -10.5716 -10.5716 -4.8681 -4.8681 -4.0697 -4.0697 -3.9207 -3.9207 -3.4284 -3.4284 -3.4017 -3.4017 -2.5113 -2.5113 -2.3166 -2.3166 -2.1095 -2.1095 -1.1186 -1.1186 0.2058 0.2058 1.0056 1.0056 1.2729 1.2729 1.5293 1.5293 1.6143 1.6143 1.6859 1.6859 2.1106 2.1106 2.2453 2.2453 5.1274 5.1274 8.4067 8.4067 9.2377 9.2377 9.2637 9.2637 k = 0.3036 0.5000-0.0000 ( 15666 PWs) bands (ev): -16.1252 -16.1252 -10.7319 -10.7319 -10.6036 -10.6036 -10.5744 -10.5744 -4.8686 -4.8686 -4.0735 -4.0735 -3.9284 -3.9284 -3.4304 -3.4304 -3.4015 -3.4015 -2.5127 -2.5127 -2.3464 -2.3464 -2.1122 -2.1122 -1.1397 -1.1397 0.2167 0.2167 0.9980 0.9980 1.2948 1.2948 1.5427 1.5427 1.6104 1.6104 1.6811 1.6811 2.1306 2.1306 2.3033 2.3033 5.1955 5.1955 8.3592 8.3592 9.2410 9.2410 9.2729 9.2729 k = 0.3214 0.5000-0.0000 ( 15660 PWs) bands (ev): -16.1251 -16.1251 -10.7250 -10.7250 -10.6038 -10.6038 -10.5774 -10.5774 -4.8690 -4.8690 -4.0776 -4.0776 -3.9356 -3.9356 -3.4323 -3.4323 -3.4014 -3.4014 -2.5140 -2.5140 -2.3745 -2.3745 -2.1148 -2.1148 -1.1580 -1.1580 0.2272 0.2272 0.9907 0.9907 1.3121 1.3121 1.5536 1.5536 1.6074 1.6074 1.6761 1.6761 2.1496 2.1496 2.3611 2.3611 5.2683 5.2683 8.3099 8.3099 9.2251 9.2251 9.2590 9.2590 k = 0.3393 0.5000-0.0000 ( 15664 PWs) bands (ev): -16.1250 -16.1250 -10.7181 -10.7181 -10.6040 -10.6040 -10.5804 -10.5804 -4.8695 -4.8695 -4.0819 -4.0819 -3.9422 -3.9422 -3.4340 -3.4340 -3.4013 -3.4013 -2.5153 -2.5153 -2.4008 -2.4008 -2.1172 -2.1172 -1.1737 -1.1737 0.2373 0.2373 0.9838 0.9838 1.3259 1.3259 1.5610 1.5610 1.6063 1.6063 1.6713 1.6713 2.1675 2.1675 2.4172 2.4172 5.3451 5.3451 8.2587 8.2587 9.1807 9.1807 9.2285 9.2285 k = 0.3571 0.5000-0.0000 ( 15658 PWs) bands (ev): -16.1249 -16.1249 -10.7114 -10.7114 -10.6043 -10.6043 -10.5836 -10.5836 -4.8699 -4.8699 -4.0863 -4.0863 -3.9481 -3.9481 -3.4357 -3.4357 -3.4012 -3.4012 -2.5165 -2.5165 -2.4248 -2.4248 -2.1194 -2.1194 -1.1870 -1.1870 0.2468 0.2468 0.9773 0.9773 1.3373 1.3373 1.5643 1.5643 1.6078 1.6078 1.6666 1.6666 2.1841 2.1841 2.4700 2.4700 5.4250 5.4250 8.2053 8.2053 9.0999 9.0999 9.2125 9.2125 k = 0.3750 0.5000-0.0000 ( 15682 PWs) bands (ev): -16.1249 -16.1249 -10.7048 -10.7048 -10.6046 -10.6046 -10.5867 -10.5867 -4.8702 -4.8702 -4.0906 -4.0906 -3.9533 -3.9533 -3.4372 -3.4372 -3.4011 -3.4011 -2.5176 -2.5176 -2.4463 -2.4463 -2.1215 -2.1215 -1.1983 -1.1983 0.2556 0.2556 0.9713 0.9713 1.3467 1.3467 1.5639 1.5639 1.6115 1.6115 1.6621 1.6621 2.1992 2.1992 2.5185 2.5185 5.5063 5.5063 8.1499 8.1499 9.0120 9.0120 9.2002 9.2002 k = 0.3929 0.5000-0.0000 ( 15654 PWs) bands (ev): -16.1248 -16.1248 -10.6986 -10.6986 -10.6050 -10.6050 -10.5898 -10.5898 -4.8706 -4.8706 -4.0948 -4.0948 -3.9578 -3.9578 -3.4385 -3.4385 -3.4010 -3.4010 -2.5186 -2.5186 -2.4653 -2.4653 -2.1233 -2.1233 -1.2077 -1.2077 0.2635 0.2635 0.9660 0.9660 1.3546 1.3546 1.5615 1.5615 1.6161 1.6161 1.6581 1.6581 2.2127 2.2127 2.5617 2.5617 5.5872 5.5872 8.0929 8.0929 8.9282 8.9282 9.1896 9.1896 k = 0.4107 0.5000-0.0000 ( 15660 PWs) bands (ev): -16.1247 -16.1247 -10.6929 -10.6929 -10.6055 -10.6055 -10.5927 -10.5927 -4.8709 -4.8709 -4.0987 -4.0987 -3.9615 -3.9615 -3.4397 -3.4397 -3.4009 -3.4009 -2.5194 -2.5194 -2.4815 -2.4815 -2.1248 -2.1248 -1.2154 -1.2154 0.2704 0.2704 0.9614 0.9614 1.3612 1.3612 1.5582 1.5582 1.6207 1.6207 1.6545 1.6545 2.2243 2.2243 2.5989 2.5989 5.6651 5.6651 8.0354 8.0354 8.8537 8.8537 9.1803 9.1803 k = 0.4286 0.5000-0.0000 ( 15662 PWs) bands (ev): -16.1247 -16.1247 -10.6877 -10.6877 -10.6062 -10.6062 -10.5951 -10.5951 -4.8711 -4.8711 -4.1021 -4.1021 -3.9645 -3.9645 -3.4406 -3.4406 -3.4008 -3.4008 -2.5202 -2.5202 -2.4948 -2.4948 -2.1261 -2.1261 -1.2216 -1.2216 0.2763 0.2763 0.9576 0.9576 1.3666 1.3666 1.5549 1.5549 1.6248 1.6248 1.6513 1.6513 2.2340 2.2340 2.6299 2.6299 5.7368 5.7368 7.9799 7.9799 8.7915 8.7915 9.1726 9.1726 k = 0.4464 0.5000-0.0000 ( 15660 PWs) bands (ev): -16.1246 -16.1246 -10.6834 -10.6834 -10.6070 -10.6070 -10.5970 -10.5970 -4.8713 -4.8713 -4.1049 -4.1049 -3.9668 -3.9668 -3.4414 -3.4414 -3.4007 -3.4007 -2.5210 -2.5210 -2.5051 -2.5051 -2.1271 -2.1271 -1.2262 -1.2262 0.2809 0.2809 0.9545 0.9545 1.3708 1.3708 1.5519 1.5519 1.6282 1.6282 1.6487 1.6487 2.2417 2.2417 2.6541 2.6541 5.7988 5.7988 7.9299 7.9299 8.7428 8.7428 9.1664 9.1664 k = 0.4643 0.5000-0.0000 ( 15660 PWs) bands (ev): -16.1246 -16.1246 -10.6800 -10.6800 -10.6079 -10.6079 -10.5983 -10.5983 -4.8714 -4.8714 -4.1070 -4.1070 -3.9684 -3.9684 -3.4419 -3.4419 -3.4007 -3.4007 -2.5218 -2.5218 -2.5122 -2.5122 -2.1279 -2.1279 -1.2295 -1.2295 0.2843 0.2843 0.9523 0.9523 1.3738 1.3738 1.5496 1.5496 1.6308 1.6308 1.6467 1.6467 2.2472 2.2472 2.6716 2.6716 5.8470 5.8470 7.8896 7.8896 8.7082 8.7082 9.1620 9.1620 k = 0.4821 0.5000-0.0000 ( 15664 PWs) bands (ev): -16.1246 -16.1246 -10.6779 -10.6779 -10.6086 -10.6086 -10.5991 -10.5991 -4.8715 -4.8715 -4.1083 -4.1083 -3.9694 -3.9694 -3.4423 -3.4423 -3.4007 -3.4007 -2.5227 -2.5227 -2.5161 -2.5161 -2.1283 -2.1283 -1.2315 -1.2315 0.2863 0.2863 0.9510 0.9510 1.3757 1.3757 1.5481 1.5481 1.6325 1.6325 1.6454 1.6454 2.2505 2.2505 2.6821 2.6821 5.8778 5.8778 7.8633 7.8633 8.6876 8.6876 9.1593 9.1593 k = 0.5000 0.5000-0.0000 ( 15676 PWs) bands (ev): -16.1246 -16.1246 -10.6772 -10.6772 -10.6089 -10.6089 -10.5993 -10.5993 -4.8715 -4.8715 -4.1087 -4.1087 -3.9697 -3.9697 -3.4424 -3.4424 -3.4007 -3.4007 -2.5231 -2.5231 -2.5172 -2.5172 -2.1285 -2.1285 -1.2321 -1.2321 0.2870 0.2870 0.9506 0.9506 1.3763 1.3763 1.5476 1.5476 1.6331 1.6331 1.6449 1.6449 2.2516 2.2516 2.6856 2.6856 5.8884 5.8884 7.8541 7.8541 8.6807 8.6807 9.1584 9.1584 k = 0.5000 0.5000-0.0000 ( 15676 PWs) bands (ev): -16.1246 -16.1246 -10.6772 -10.6772 -10.6089 -10.6089 -10.5993 -10.5993 -4.8715 -4.8715 -4.1087 -4.1087 -3.9697 -3.9697 -3.4424 -3.4424 -3.4007 -3.4007 -2.5231 -2.5231 -2.5172 -2.5172 -2.1285 -2.1285 -1.2321 -1.2321 0.2870 0.2870 0.9506 0.9506 1.3763 1.3763 1.5476 1.5476 1.6331 1.6331 1.6449 1.6449 2.2516 2.2516 2.6856 2.6856 5.8884 5.8884 7.8541 7.8541 8.6807 8.6807 9.1584 9.1584 k = 0.4872 0.4872-0.0000 ( 15662 PWs) bands (ev): -16.1246 -16.1246 -10.6779 -10.6779 -10.6086 -10.6086 -10.5990 -10.5990 -4.8715 -4.8715 -4.1083 -4.1083 -3.9694 -3.9694 -3.4423 -3.4423 -3.4007 -3.4007 -2.5226 -2.5226 -2.5161 -2.5161 -2.1283 -2.1283 -1.2314 -1.2314 0.2863 0.2863 0.9510 0.9510 1.3756 1.3756 1.5481 1.5481 1.6325 1.6325 1.6454 1.6454 2.2505 2.2505 2.6820 2.6820 5.8774 5.8774 7.8636 7.8636 8.6878 8.6878 9.1593 9.1593 k = 0.4744 0.4744-0.0000 ( 15676 PWs) bands (ev): -16.1246 -16.1246 -10.6801 -10.6801 -10.6078 -10.6078 -10.5984 -10.5984 -4.8714 -4.8714 -4.1069 -4.1069 -3.9684 -3.9684 -3.4419 -3.4419 -3.4007 -3.4007 -2.5209 -2.5209 -2.5129 -2.5129 -2.1278 -2.1278 -1.2294 -1.2294 0.2842 0.2842 0.9524 0.9524 1.3738 1.3738 1.5496 1.5496 1.6307 1.6307 1.6468 1.6468 2.2470 2.2470 2.6713 2.6713 5.8452 5.8452 7.8916 7.8916 8.7085 8.7085 9.1616 9.1616 k = 0.4615 0.4615-0.0000 ( 15670 PWs) bands (ev): -16.1246 -16.1246 -10.6836 -10.6836 -10.6067 -10.6067 -10.5972 -10.5972 -4.8713 -4.8713 -4.1047 -4.1047 -3.9668 -3.9668 -3.4414 -3.4414 -3.4007 -3.4007 -2.5180 -2.5180 -2.5076 -2.5076 -2.1271 -2.1271 -1.2261 -1.2261 0.2807 0.2807 0.9547 0.9547 1.3706 1.3706 1.5521 1.5521 1.6280 1.6280 1.6489 1.6489 2.2412 2.2412 2.6539 2.6539 5.7934 5.7934 7.9366 7.9366 8.7422 8.7422 9.1642 9.1642 k = 0.4487 0.4487-0.0000 ( 15660 PWs) bands (ev): -16.1247 -16.1247 -10.6882 -10.6882 -10.6054 -10.6054 -10.5955 -10.5955 -4.8711 -4.8711 -4.1015 -4.1015 -3.9645 -3.9645 -3.4406 -3.4406 -3.4008 -3.4008 -2.5141 -2.5141 -2.5001 -2.5001 -2.1260 -2.1260 -1.2214 -1.2214 0.2759 0.2759 0.9578 0.9578 1.3664 1.3664 1.5553 1.5553 1.6244 1.6244 1.6518 1.6518 2.2329 2.2329 2.6304 2.6304 5.7245 5.7245 7.9966 7.9966 8.7873 8.7873 9.1651 9.1651 k = 0.4359 0.4359-0.0000 ( 15664 PWs) bands (ev): -16.1247 -16.1247 -10.6937 -10.6937 -10.6041 -10.6041 -10.5934 -10.5934 -4.8709 -4.8709 -4.0975 -4.0975 -3.9617 -3.9617 -3.4397 -3.4397 -3.4009 -3.4009 -2.5090 -2.5090 -2.4907 -2.4907 -2.1247 -2.1247 -1.2152 -1.2152 0.2699 0.2699 0.9619 0.9619 1.3609 1.3609 1.5592 1.5592 1.6199 1.6199 1.6554 1.6554 2.2220 2.2220 2.6015 2.6015 5.6411 5.6411 8.0694 8.0694 8.8416 8.8416 9.1620 9.1620 k = 0.4231 0.4231-0.0000 ( 15660 PWs) bands (ev): -16.1248 -16.1248 -10.7000 -10.7000 -10.6028 -10.6028 -10.5910 -10.5910 -4.8706 -4.8706 -4.0927 -4.0927 -3.9583 -3.9583 -3.4386 -3.4386 -3.4010 -3.4010 -2.5028 -2.5028 -2.4792 -2.4792 -2.1231 -2.1231 -1.2076 -1.2076 0.2627 0.2627 0.9667 0.9667 1.3543 1.3543 1.5634 1.5634 1.6146 1.6146 1.6597 1.6597 2.2084 2.2084 2.5685 2.5685 5.5458 5.5458 8.1529 8.1529 8.9019 8.9019 9.1527 9.1527 k = 0.4103 0.4103-0.0000 ( 15648 PWs) bands (ev): -16.1249 -16.1249 -10.7068 -10.7068 -10.6014 -10.6014 -10.5884 -10.5884 -4.8703 -4.8703 -4.0871 -4.0871 -3.9544 -3.9544 -3.4374 -3.4374 -3.4011 -3.4011 -2.4954 -2.4954 -2.4659 -2.4659 -2.1212 -2.1212 -1.1984 -1.1984 0.2545 0.2545 0.9724 0.9724 1.3465 1.3465 1.5676 1.5676 1.6087 1.6087 1.6647 1.6647 2.1919 2.1919 2.5324 2.5324 5.4408 5.4408 8.2452 8.2452 8.9635 8.9635 9.1357 9.1357 k = 0.3974 0.3974-0.0000 ( 15662 PWs) bands (ev): -16.1250 -16.1250 -10.7142 -10.7142 -10.6000 -10.6000 -10.5858 -10.5858 -4.8700 -4.8700 -4.0806 -4.0806 -3.9501 -3.9501 -3.4360 -3.4360 -3.4012 -3.4012 -2.4870 -2.4870 -2.4507 -2.4507 -2.1191 -2.1191 -1.1877 -1.1877 0.2453 0.2453 0.9788 0.9788 1.3375 1.3375 1.5712 1.5712 1.6026 1.6026 1.6704 1.6704 2.1723 2.1723 2.4947 2.4947 5.3281 5.3281 8.3445 8.3445 9.0180 9.0180 9.1127 9.1127 k = 0.3846 0.3846-0.0000 ( 15652 PWs) bands (ev): -16.1251 -16.1251 -10.7220 -10.7220 -10.5985 -10.5985 -10.5832 -10.5832 -4.8696 -4.8696 -4.0735 -4.0735 -3.9453 -3.9453 -3.4347 -3.4347 -3.4014 -3.4014 -2.4775 -2.4775 -2.4338 -2.4338 -2.1167 -2.1167 -1.1752 -1.1752 0.2354 0.2354 0.9859 0.9859 1.3268 1.3268 1.5727 1.5727 1.5975 1.5975 1.6768 1.6768 2.1496 2.1496 2.4567 2.4567 5.2092 5.2092 8.4487 8.4487 9.0408 9.0408 9.1003 9.1003 k = 0.3718 0.3718-0.0000 ( 15662 PWs) bands (ev): -16.1252 -16.1252 -10.7300 -10.7300 -10.5970 -10.5970 -10.5806 -10.5806 -4.8693 -4.8693 -4.0656 -4.0656 -3.9402 -3.9402 -3.4333 -3.4333 -3.4015 -3.4015 -2.4669 -2.4669 -2.4154 -2.4154 -2.1142 -2.1142 -1.1609 -1.1609 0.2247 0.2247 0.9938 0.9938 1.3143 1.3143 1.5698 1.5698 1.5960 1.5960 1.6837 1.6837 2.1238 2.1238 2.4197 2.4197 5.0854 5.0854 8.5555 8.5555 9.0111 9.0111 9.1130 9.1130 k = 0.3590 0.3590-0.0000 ( 15646 PWs) bands (ev): -16.1253 -16.1253 -10.7384 -10.7384 -10.5954 -10.5954 -10.5782 -10.5782 -4.8689 -4.8689 -4.0571 -4.0571 -3.9348 -3.9348 -3.4319 -3.4319 -3.4016 -3.4016 -2.4552 -2.4552 -2.3956 -2.3956 -2.1115 -2.1115 -1.1447 -1.1447 0.2135 0.2135 1.0023 1.0023 1.2992 1.2992 1.5623 1.5623 1.5981 1.5981 1.6912 1.6912 2.0955 2.0955 2.3848 2.3848 4.9579 4.9579 8.6600 8.6600 8.9641 8.9641 9.1163 9.1163 k = 0.3462 0.3462-0.0000 ( 15646 PWs) bands (ev): -16.1254 -16.1254 -10.7470 -10.7470 -10.5936 -10.5936 -10.5758 -10.5758 -4.8686 -4.8686 -4.0480 -4.0480 -3.9291 -3.9291 -3.4305 -3.4305 -3.4018 -3.4018 -2.4424 -2.4424 -2.3745 -2.3745 -2.1086 -2.1086 -1.1265 -1.1265 0.2019 0.2019 1.0114 1.0114 1.2808 1.2808 1.5525 1.5525 1.6020 1.6020 1.6990 1.6990 2.0654 2.0654 2.3526 2.3526 4.8273 4.8273 8.7495 8.7495 8.9169 8.9169 9.1086 9.1086 k = 0.3333 0.3333-0.0000 ( 15664 PWs) bands (ev): -16.1256 -16.1256 -10.7557 -10.7557 -10.5919 -10.5919 -10.5737 -10.5737 -4.8683 -4.8683 -4.0384 -4.0384 -3.9233 -3.9233 -3.4292 -3.4292 -3.4020 -3.4020 -2.4286 -2.4286 -2.3523 -2.3523 -2.1056 -2.1056 -1.1061 -1.1061 0.1899 0.1899 1.0211 1.0211 1.2580 1.2580 1.5419 1.5419 1.6064 1.6064 1.7070 1.7070 2.0348 2.0348 2.3233 2.3233 4.6946 4.6946 8.7793 8.7793 8.9007 8.9007 9.1068 9.1068 k = 0.3205 0.3205-0.0000 ( 15644 PWs) bands (ev): -16.1257 -16.1257 -10.7645 -10.7645 -10.5900 -10.5900 -10.5716 -10.5716 -4.8680 -4.8680 -4.0283 -4.0283 -3.9173 -3.9173 -3.4280 -3.4280 -3.4022 -3.4022 -2.4137 -2.4137 -2.3293 -2.3293 -2.1025 -2.1025 -1.0834 -1.0834 0.1777 0.1777 1.0313 1.0313 1.2300 1.2300 1.5318 1.5318 1.6111 1.6111 1.7151 1.7151 2.0050 2.0050 2.2968 2.2968 4.5602 4.5602 8.7332 8.7332 8.9080 8.9080 9.1281 9.1281 k = 0.3077 0.3077-0.0000 ( 15664 PWs) bands (ev): -16.1259 -16.1259 -10.7734 -10.7734 -10.5881 -10.5881 -10.5697 -10.5697 -4.8678 -4.8678 -4.0178 -4.0178 -3.9113 -3.9113 -3.4270 -3.4270 -3.4024 -3.4024 -2.3979 -2.3979 -2.3057 -2.3057 -2.0993 -2.0993 -1.0583 -1.0583 0.1654 0.1654 1.0420 1.0420 1.1957 1.1957 1.5231 1.5231 1.6157 1.6157 1.7232 1.7232 1.9773 1.9773 2.2728 2.2728 4.4247 4.4247 8.6647 8.6647 8.8884 8.8884 9.1365 9.1365 k = 0.2949 0.2949-0.0000 ( 15682 PWs) bands (ev): -16.1261 -16.1261 -10.7823 -10.7823 -10.5861 -10.5861 -10.5680 -10.5680 -4.8676 -4.8676 -4.0069 -4.0069 -3.9052 -3.9052 -3.4261 -3.4261 -3.4027 -3.4027 -2.3810 -2.3810 -2.2816 -2.2816 -2.0960 -2.0960 -1.0305 -1.0305 0.1531 0.1531 1.0531 1.0531 1.1548 1.1548 1.5165 1.5165 1.6202 1.6202 1.7311 1.7311 1.9525 1.9525 2.2510 2.2510 4.2886 4.2886 8.5892 8.5892 8.8508 8.8508 9.0915 9.0915 k = 0.2821 0.2821-0.0000 ( 15682 PWs) bands (ev): -16.1262 -16.1262 -10.7912 -10.7912 -10.5841 -10.5841 -10.5664 -10.5664 -4.8674 -4.8674 -3.9958 -3.9958 -3.8992 -3.8992 -3.4253 -3.4253 -3.4031 -3.4031 -2.3632 -2.3632 -2.2573 -2.2573 -2.0928 -2.0928 -1.0001 -1.0001 0.1409 0.1409 1.0633 1.0633 1.1086 1.1086 1.5124 1.5124 1.6247 1.6247 1.7386 1.7386 1.9312 1.9312 2.2312 2.2312 4.1523 4.1523 8.5103 8.5103 8.8056 8.8056 9.0209 9.0209 k = 0.2692 0.2692-0.0000 ( 15700 PWs) bands (ev): -16.1264 -16.1264 -10.8000 -10.8000 -10.5820 -10.5820 -10.5649 -10.5649 -4.8674 -4.8674 -3.9844 -3.9844 -3.8932 -3.8932 -3.4246 -3.4246 -3.4035 -3.4035 -2.3445 -2.3445 -2.2331 -2.2331 -2.0895 -2.0895 -0.9668 -0.9668 0.1289 0.1289 1.0470 1.0470 1.0834 1.0834 1.5111 1.5111 1.6289 1.6289 1.7456 1.7456 1.9133 1.9133 2.2131 2.2131 4.0161 4.0161 8.4293 8.4293 8.7568 8.7568 8.9434 8.9434 k = 0.2564 0.2564-0.0000 ( 15692 PWs) bands (ev): -16.1266 -16.1266 -10.8087 -10.8087 -10.5799 -10.5799 -10.5636 -10.5636 -4.8673 -4.8673 -3.9730 -3.9730 -3.8874 -3.8874 -3.4241 -3.4241 -3.4041 -3.4041 -2.3249 -2.3249 -2.2092 -2.2092 -2.0862 -2.0862 -0.9307 -0.9307 0.1171 0.1171 0.9904 0.9904 1.0938 1.0938 1.5125 1.5125 1.6329 1.6329 1.7521 1.7521 1.8988 1.8988 2.1967 2.1967 3.8804 3.8804 8.3473 8.3473 8.7063 8.7063 8.8648 8.8648 k = 0.2436 0.2436-0.0000 ( 15680 PWs) bands (ev): -16.1268 -16.1268 -10.8172 -10.8172 -10.5778 -10.5778 -10.5624 -10.5624 -4.8674 -4.8674 -3.9614 -3.9614 -3.8816 -3.8816 -3.4238 -3.4238 -3.4047 -3.4047 -2.3045 -2.3045 -2.1857 -2.1857 -2.0830 -2.0830 -0.8915 -0.8915 0.1056 0.1056 0.9272 0.9272 1.1072 1.1072 1.5162 1.5162 1.6366 1.6366 1.7579 1.7579 1.8872 1.8872 2.1818 2.1818 3.7456 3.7456 8.2649 8.2649 8.6551 8.6551 8.7872 8.7872 k = 0.2308 0.2308-0.0000 ( 15666 PWs) bands (ev): -16.1269 -16.1269 -10.8256 -10.8256 -10.5758 -10.5758 -10.5613 -10.5613 -4.8675 -4.8675 -3.9499 -3.9499 -3.8761 -3.8761 -3.4235 -3.4235 -3.4055 -3.4055 -2.2833 -2.2833 -2.1629 -2.1629 -2.0798 -2.0798 -0.8494 -0.8494 0.0945 0.0945 0.8607 0.8607 1.1216 1.1216 1.5220 1.5220 1.6401 1.6401 1.7630 1.7630 1.8782 1.8782 2.1684 2.1684 3.6119 3.6119 8.1827 8.1827 8.6036 8.6036 8.7114 8.7114 k = 0.2179 0.2179-0.0000 ( 15682 PWs) bands (ev): -16.1271 -16.1271 -10.8337 -10.8337 -10.5737 -10.5737 -10.5603 -10.5603 -4.8676 -4.8676 -3.9385 -3.9385 -3.8707 -3.8707 -3.4234 -3.4234 -3.4065 -3.4065 -2.2614 -2.2614 -2.1411 -2.1411 -2.0767 -2.0767 -0.8042 -0.8042 0.0838 0.0838 0.7920 0.7920 1.1366 1.1366 1.5295 1.5295 1.6433 1.6433 1.7674 1.7674 1.8714 1.8714 2.1565 2.1565 3.4797 3.4797 8.1012 8.1012 8.5523 8.5523 8.6381 8.6381 k = 0.2051 0.2051-0.0000 ( 15688 PWs) bands (ev): -16.1273 -16.1273 -10.8416 -10.8416 -10.5717 -10.5717 -10.5593 -10.5593 -4.8678 -4.8678 -3.9273 -3.9273 -3.8656 -3.8656 -3.4234 -3.4234 -3.4075 -3.4075 -2.2389 -2.2389 -2.1202 -2.1202 -2.0737 -2.0737 -0.7562 -0.7562 0.0736 0.0736 0.7222 0.7222 1.1522 1.1522 1.5384 1.5384 1.6460 1.6460 1.7709 1.7709 1.8664 1.8664 2.1460 2.1460 3.3495 3.3495 8.0209 8.0209 8.5013 8.5013 8.5677 8.5677 k = 0.1923 0.1923-0.0000 ( 15690 PWs) bands (ev): -16.1275 -16.1275 -10.8492 -10.8492 -10.5697 -10.5697 -10.5585 -10.5585 -4.8681 -4.8681 -3.9163 -3.9163 -3.8607 -3.8607 -3.4234 -3.4234 -3.4087 -3.4087 -2.2159 -2.2159 -2.1004 -2.1004 -2.0708 -2.0708 -0.7055 -0.7055 0.0639 0.0639 0.6522 0.6522 1.1684 1.1684 1.5484 1.5484 1.6484 1.6484 1.7737 1.7737 1.8629 1.8629 2.1370 2.1370 3.2215 3.2215 7.9423 7.9423 8.4509 8.4509 8.5005 8.5005 k = 0.1795 0.1795-0.0000 ( 15690 PWs) bands (ev): -16.1276 -16.1276 -10.8564 -10.8564 -10.5678 -10.5678 -10.5577 -10.5577 -4.8683 -4.8683 -3.9056 -3.9056 -3.8560 -3.8560 -3.4235 -3.4235 -3.4101 -3.4101 -2.1926 -2.1926 -2.0820 -2.0820 -2.0680 -2.0680 -0.6522 -0.6522 0.0547 0.0547 0.5827 0.5827 1.1851 1.1851 1.5591 1.5591 1.6503 1.6503 1.7756 1.7756 1.8605 1.8605 2.1293 2.1293 3.0963 3.0963 7.8659 7.8659 8.4014 8.4014 8.4367 8.4367 k = 0.1667 0.1667-0.0000 ( 15680 PWs) bands (ev): -16.1278 -16.1278 -10.8633 -10.8633 -10.5660 -10.5660 -10.5570 -10.5570 -4.8687 -4.8687 -3.8954 -3.8954 -3.8516 -3.8516 -3.4237 -3.4237 -3.4115 -3.4115 -2.1690 -2.1690 -2.0662 -2.0662 -2.0640 -2.0640 -0.5967 -0.5967 0.0461 0.0461 0.5144 0.5144 1.2022 1.2022 1.5702 1.5702 1.6517 1.6517 1.7765 1.7765 1.8592 1.8592 2.1228 2.1228 2.9743 2.9743 7.7920 7.7920 8.3529 8.3529 8.3766 8.3766 k = 0.1538 0.1538-0.0000 ( 15672 PWs) bands (ev): -16.1280 -16.1280 -10.8698 -10.8698 -10.5642 -10.5642 -10.5564 -10.5564 -4.8690 -4.8690 -3.8856 -3.8856 -3.8475 -3.8475 -3.4239 -3.4239 -3.4130 -3.4130 -2.1455 -2.1455 -2.0631 -2.0631 -2.0488 -2.0488 -0.5394 -0.5394 0.0381 0.0381 0.4480 0.4480 1.2195 1.2195 1.5815 1.5815 1.6526 1.6526 1.7762 1.7762 1.8587 1.8587 2.1175 2.1175 2.8562 2.8562 7.7212 7.7212 8.3057 8.3057 8.3203 8.3203 k = 0.1410 0.1410-0.0000 ( 15676 PWs) bands (ev): -16.1281 -16.1281 -10.8759 -10.8759 -10.5626 -10.5626 -10.5558 -10.5558 -4.8694 -4.8694 -3.8763 -3.8763 -3.8437 -3.8437 -3.4241 -3.4241 -3.4146 -3.4146 -2.1221 -2.1221 -2.0608 -2.0608 -2.0343 -2.0343 -0.4806 -0.4806 0.0306 0.0306 0.3842 0.3842 1.2371 1.2371 1.5926 1.5926 1.6530 1.6530 1.7745 1.7745 1.8589 1.8589 2.1133 2.1133 2.7428 2.7428 7.6538 7.6538 8.2600 8.2600 8.2682 8.2682 k = 0.1282 0.1282-0.0000 ( 15676 PWs) bands (ev): -16.1283 -16.1283 -10.8816 -10.8816 -10.5610 -10.5610 -10.5553 -10.5553 -4.8698 -4.8698 -3.8676 -3.8676 -3.8402 -3.8402 -3.4244 -3.4244 -3.4162 -3.4162 -2.0992 -2.0992 -2.0586 -2.0586 -2.0212 -2.0212 -0.4212 -0.4212 0.0238 0.0238 0.3235 0.3235 1.2548 1.2548 1.6034 1.6034 1.6529 1.6529 1.7708 1.7708 1.8598 1.8598 2.1100 2.1100 2.6349 2.6349 7.5904 7.5904 8.2157 8.2157 8.2208 8.2208 k = 0.1154 0.1154-0.0000 ( 15668 PWs) bands (ev): -16.1284 -16.1284 -10.8868 -10.8868 -10.5595 -10.5595 -10.5549 -10.5549 -4.8702 -4.8702 -3.8595 -3.8595 -3.8370 -3.8370 -3.4246 -3.4246 -3.4177 -3.4177 -2.0770 -2.0770 -2.0567 -2.0567 -2.0095 -2.0095 -0.3617 -0.3617 0.0176 0.0176 0.2664 0.2664 1.2727 1.2727 1.6136 1.6136 1.6523 1.6523 1.7648 1.7648 1.8613 1.8613 2.1076 2.1076 2.5337 2.5337 7.5313 7.5313 8.1731 8.1731 8.1783 8.1783 k = 0.1026 0.1026-0.0000 ( 15644 PWs) bands (ev): -16.1285 -16.1285 -10.8915 -10.8915 -10.5582 -10.5582 -10.5545 -10.5545 -4.8706 -4.8706 -3.8522 -3.8522 -3.8342 -3.8342 -3.4249 -3.4249 -3.4193 -3.4193 -2.0569 -2.0569 -2.0538 -2.0538 -1.9991 -1.9991 -0.3030 -0.3030 0.0120 0.0120 0.2136 0.2136 1.2907 1.2907 1.6231 1.6231 1.6511 1.6511 1.7556 1.7556 1.8632 1.8632 2.1057 2.1057 2.4405 2.4405 7.4771 7.4771 8.1338 8.1338 8.1397 8.1397 k = 0.0897 0.0897-0.0000 ( 15650 PWs) bands (ev): -16.1286 -16.1286 -10.8957 -10.8957 -10.5570 -10.5570 -10.5541 -10.5541 -4.8710 -4.8710 -3.8456 -3.8456 -3.8316 -3.8316 -3.4251 -3.4251 -3.4207 -3.4207 -2.0536 -2.0536 -2.0355 -2.0355 -1.9900 -1.9900 -0.2464 -0.2464 0.0070 0.0070 0.1658 0.1658 1.3089 1.3089 1.6316 1.6316 1.6493 1.6493 1.7428 1.7428 1.8654 1.8654 2.1045 2.1045 2.3569 2.3569 7.4280 7.4280 8.0986 8.0986 8.1046 8.1046 k = 0.0769 0.0769-0.0000 ( 15642 PWs) bands (ev): -16.1287 -16.1287 -10.8993 -10.8993 -10.5560 -10.5560 -10.5538 -10.5538 -4.8713 -4.8713 -3.8398 -3.8398 -3.8294 -3.8294 -3.4254 -3.4254 -3.4220 -3.4220 -2.0522 -2.0522 -2.0173 -2.0173 -1.9823 -1.9823 -0.1931 -0.1931 0.0027 0.0027 0.1234 0.1234 1.3273 1.3273 1.6389 1.6389 1.6467 1.6467 1.7260 1.7260 1.8678 1.8678 2.1036 2.1036 2.2845 2.2845 7.3846 7.3846 8.0679 8.0679 8.0733 8.0733 k = 0.0641 0.0641-0.0000 ( 15644 PWs) bands (ev): -16.1288 -16.1288 -10.9025 -10.9025 -10.5551 -10.5551 -10.5536 -10.5536 -4.8716 -4.8716 -3.8348 -3.8348 -3.8275 -3.8275 -3.4256 -3.4256 -3.4232 -3.4232 -2.0510 -2.0510 -2.0011 -2.0011 -1.9757 -1.9757 -0.1448 -0.1448 -0.0008 -0.0008 0.0873 0.0873 1.3462 1.3462 1.6407 1.6407 1.6466 1.6466 1.7060 1.7060 1.8702 1.8702 2.1030 2.1030 2.2245 2.2245 7.3472 7.3472 8.0417 8.0417 8.0461 8.0461 k = 0.0513 0.0513-0.0000 ( 15626 PWs) bands (ev): -16.1289 -16.1289 -10.9051 -10.9051 -10.5544 -10.5544 -10.5534 -10.5534 -4.8719 -4.8719 -3.8307 -3.8307 -3.8260 -3.8260 -3.4258 -3.4258 -3.4242 -3.4242 -2.0501 -2.0501 -1.9872 -1.9872 -1.9704 -1.9704 -0.1039 -0.1039 -0.0031 -0.0031 0.0581 0.0581 1.3656 1.3656 1.6317 1.6317 1.6515 1.6515 1.6861 1.6861 1.8724 1.8724 2.1027 2.1027 2.1775 2.1775 7.3161 7.3161 8.0202 8.0202 8.0234 8.0234 k = 0.0385 0.0385-0.0000 ( 15606 PWs) bands (ev): -16.1289 -16.1289 -10.9071 -10.9071 -10.5538 -10.5538 -10.5532 -10.5532 -4.8721 -4.8721 -3.8274 -3.8274 -3.8248 -3.8248 -3.4259 -3.4259 -3.4250 -3.4250 -2.0494 -2.0494 -1.9761 -1.9761 -1.9664 -1.9664 -0.0737 -0.0737 -0.0025 -0.0025 0.0366 0.0366 1.3854 1.3854 1.6142 1.6142 1.6556 1.6556 1.6720 1.6720 1.8743 1.8743 2.1025 2.1025 2.1430 2.1430 7.2916 7.2916 8.0033 8.0033 8.0053 8.0053 k = 0.0256 0.0256-0.0000 ( 15586 PWs) bands (ev): -16.1290 -16.1290 -10.9085 -10.9085 -10.5534 -10.5534 -10.5531 -10.5531 -4.8723 -4.8723 -3.8251 -3.8251 -3.8239 -3.8239 -3.4260 -3.4260 -3.4256 -3.4256 -2.0488 -2.0488 -1.9678 -1.9678 -1.9635 -1.9635 -0.0573 -0.0573 0.0027 0.0027 0.0227 0.0227 1.4045 1.4045 1.5908 1.5908 1.6586 1.6586 1.6649 1.6649 1.8757 1.8757 2.1024 2.1024 2.1198 2.1198 7.2739 7.2739 7.9913 7.9913 7.9922 7.9922 k = 0.0128 0.0128-0.0000 ( 15585 PWs) bands (ev): -16.1290 -16.1290 -10.9094 -10.9094 -10.5531 -10.5531 -10.5530 -10.5530 -4.8724 -4.8724 -3.8237 -3.8237 -3.8234 -3.8234 -3.4261 -3.4261 -3.4260 -3.4260 -2.0485 -2.0485 -1.9628 -1.9628 -1.9617 -1.9617 -0.0522 -0.0522 0.0100 0.0100 0.0154 0.0154 1.4202 1.4202 1.5701 1.5701 1.6604 1.6604 1.6618 1.6618 1.8766 1.8766 2.1024 2.1024 2.1066 2.1066 7.2632 7.2632 7.9841 7.9841 7.9843 7.9843 k = 0.0000 0.0000 0.0000 ( 15515 PWs) bands (ev): -16.1290 -16.1290 -10.9097 -10.9097 -10.5530 -10.5530 -10.5530 -10.5530 -4.8724 -4.8724 -3.8233 -3.8233 -3.8233 -3.8233 -3.4261 -3.4261 -3.4261 -3.4261 -2.0484 -2.0484 -1.9611 -1.9611 -1.9611 -1.9611 -0.0515 -0.0515 0.0132 0.0132 0.0132 0.0132 1.4268 1.4268 1.5615 1.5615 1.6610 1.6610 1.6610 1.6610 1.8770 1.8770 2.1024 2.1024 2.1024 2.1024 7.2596 7.2596 7.9816 7.9816 7.9816 7.9816 k = 0.0000 0.0000 0.0000 ( 15515 PWs) bands (ev): -16.1290 -16.1290 -10.9097 -10.9097 -10.5530 -10.5530 -10.5530 -10.5530 -4.8724 -4.8724 -3.8233 -3.8233 -3.8233 -3.8233 -3.4261 -3.4261 -3.4261 -3.4261 -2.0484 -2.0484 -1.9611 -1.9611 -1.9611 -1.9611 -0.0515 -0.0515 0.0132 0.0132 0.0132 0.0132 1.4268 1.4268 1.5615 1.5615 1.6610 1.6610 1.6610 1.6610 1.8770 1.8770 2.1024 2.1024 2.1024 2.1024 7.2596 7.2596 7.9816 7.9816 7.9816 7.9816 k = 0.0104 0.0104 0.0104 ( 15578 PWs) bands (ev): -16.1290 -16.1290 -10.9094 -10.9094 -10.5531 -10.5531 -10.5531 -10.5531 -4.8724 -4.8724 -3.8236 -3.8236 -3.8236 -3.8236 -3.4261 -3.4261 -3.4260 -3.4260 -2.0485 -2.0485 -1.9623 -1.9623 -1.9623 -1.9623 -0.0523 -0.0523 0.0098 0.0098 0.0158 0.0158 1.4203 1.4203 1.5700 1.5700 1.6603 1.6603 1.6619 1.6619 1.8766 1.8766 2.1025 2.1025 2.1065 2.1065 7.2632 7.2632 7.9841 7.9841 7.9842 7.9842 k = 0.0208 0.0208 0.0208 ( 15581 PWs) bands (ev): -16.1290 -16.1290 -10.9085 -10.9085 -10.5533 -10.5533 -10.5532 -10.5532 -4.8723 -4.8723 -3.8245 -3.8245 -3.8245 -3.8245 -3.4260 -3.4260 -3.4256 -3.4256 -2.0488 -2.0488 -1.9656 -1.9656 -1.9656 -1.9656 -0.0588 -0.0588 0.0037 0.0037 0.0233 0.0233 1.4047 1.4047 1.5908 1.5908 1.6583 1.6583 1.6651 1.6651 1.8757 1.8757 2.1030 2.1030 2.1190 2.1190 7.2737 7.2737 7.9915 7.9915 7.9918 7.9918 k = 0.0312 0.0312 0.0312 ( 15608 PWs) bands (ev): -16.1289 -16.1289 -10.9071 -10.9071 -10.5536 -10.5536 -10.5534 -10.5534 -4.8721 -4.8721 -3.8261 -3.8261 -3.8261 -3.8261 -3.4260 -3.4260 -3.4250 -3.4250 -2.0493 -2.0493 -1.9712 -1.9712 -1.9710 -1.9710 -0.0804 -0.0804 0.0053 0.0053 0.0357 0.0357 1.3855 1.3855 1.6147 1.6147 1.6549 1.6549 1.6720 1.6720 1.8743 1.8743 2.1038 2.1038 2.1410 2.1410 7.2912 7.2912 8.0038 8.0038 8.0044 8.0044 k = 0.0417 0.0417 0.0417 ( 15624 PWs) bands (ev): -16.1289 -16.1289 -10.9051 -10.9051 -10.5540 -10.5540 -10.5538 -10.5538 -4.8719 -4.8719 -3.8283 -3.8283 -3.8282 -3.8282 -3.4259 -3.4259 -3.4241 -3.4241 -2.0501 -2.0501 -1.9788 -1.9788 -1.9786 -1.9786 -0.1188 -0.1188 0.0177 0.0177 0.0529 0.0529 1.3657 1.3657 1.6339 1.6339 1.6503 1.6503 1.6852 1.6852 1.8726 1.8726 2.1050 2.1050 2.1736 2.1736 7.3154 7.3154 8.0208 8.0208 8.0218 8.0218 k = 0.0521 0.0521 0.0521 ( 15645 PWs) bands (ev): -16.1288 -16.1288 -10.9025 -10.9025 -10.5545 -10.5545 -10.5542 -10.5542 -4.8716 -4.8716 -3.8312 -3.8312 -3.8310 -3.8310 -3.4258 -3.4258 -3.4230 -3.4230 -2.0510 -2.0510 -1.9884 -1.9884 -1.9880 -1.9880 -0.1695 -0.1695 0.0378 0.0378 0.0748 0.0748 1.3461 1.3461 1.6443 1.6443 1.6453 1.6453 1.7041 1.7041 1.8708 1.8708 2.1065 2.1065 2.2178 2.2178 7.3461 7.3461 8.0423 8.0423 8.0440 8.0440 k = 0.0625 0.0625 0.0625 ( 15651 PWs) bands (ev): -16.1287 -16.1287 -10.8994 -10.8994 -10.5551 -10.5551 -10.5547 -10.5547 -4.8714 -4.8714 -3.8346 -3.8346 -3.8344 -3.8344 -3.4257 -3.4257 -3.4218 -3.4218 -2.0522 -2.0522 -1.9997 -1.9997 -1.9992 -1.9992 -0.2293 -0.2293 0.0638 0.0638 0.1011 0.1011 1.3270 1.3270 1.6372 1.6372 1.6521 1.6521 1.7234 1.7234 1.8693 1.8693 2.1085 2.1085 2.2739 2.2739 7.3830 7.3830 8.0682 8.0682 8.0706 8.0706 k = 0.0729 0.0729 0.0729 ( 15669 PWs) bands (ev): -16.1286 -16.1286 -10.8957 -10.8957 -10.5558 -10.5558 -10.5553 -10.5553 -4.8710 -4.8710 -3.8386 -3.8386 -3.8384 -3.8384 -3.4257 -3.4257 -3.4203 -3.4203 -2.0536 -2.0536 -2.0127 -2.0127 -2.0121 -2.0121 -0.2959 -0.2959 0.0948 0.0948 0.1317 0.1317 1.3081 1.3081 1.6290 1.6290 1.6567 1.6567 1.7396 1.7396 1.8685 1.8685 2.1110 2.1110 2.3414 2.3414 7.4256 7.4256 8.0981 8.0981 8.1015 8.1015 k = 0.0833 0.0833 0.0833 ( 15669 PWs) bands (ev): -16.1285 -16.1285 -10.8915 -10.8915 -10.5567 -10.5567 -10.5560 -10.5560 -4.8707 -4.8707 -3.8432 -3.8432 -3.8429 -3.8429 -3.4256 -3.4256 -3.4188 -3.4188 -2.0552 -2.0552 -2.0271 -2.0271 -2.0263 -2.0263 -0.3678 -0.3678 0.1303 0.1303 0.1664 0.1664 1.2894 1.2894 1.6198 1.6198 1.6600 1.6600 1.7516 1.7516 1.8691 1.8691 2.1140 2.1140 2.4191 2.4191 7.4735 7.4735 8.1318 8.1318 8.1363 8.1363 k = 0.0938 0.0937 0.0937 ( 15657 PWs) bands (ev): -16.1284 -16.1284 -10.8868 -10.8868 -10.5576 -10.5576 -10.5567 -10.5567 -4.8703 -4.8703 -3.8484 -3.8484 -3.8480 -3.8480 -3.4256 -3.4256 -3.4171 -3.4171 -2.0570 -2.0570 -2.0427 -2.0427 -2.0418 -2.0418 -0.4436 -0.4436 0.1700 0.1700 0.2047 0.2047 1.2707 1.2707 1.6097 1.6097 1.6622 1.6622 1.7599 1.7599 1.8711 1.8711 2.1175 2.1175 2.5055 2.5055 7.5262 7.5262 8.1690 8.1690 8.1747 8.1747 k = 0.1042 0.1042 0.1042 ( 15666 PWs) bands (ev): -16.1283 -16.1283 -10.8815 -10.8815 -10.5586 -10.5586 -10.5576 -10.5576 -4.8700 -4.8700 -3.8540 -3.8540 -3.8536 -3.8536 -3.4257 -3.4257 -3.4154 -3.4154 -2.0594 -2.0594 -2.0594 -2.0594 -2.0580 -2.0580 -0.5223 -0.5223 0.2135 0.2135 0.2466 0.2466 1.2521 1.2521 1.5988 1.5988 1.6630 1.6630 1.7655 1.7655 1.8749 1.8749 2.1217 2.1217 2.5991 2.5991 7.5832 7.5832 8.2093 8.2093 8.2164 8.2164 k = 0.1146 0.1146 0.1146 ( 15666 PWs) bands (ev): -16.1281 -16.1281 -10.8757 -10.8757 -10.5597 -10.5597 -10.5585 -10.5585 -4.8697 -4.8697 -3.8602 -3.8602 -3.8597 -3.8597 -3.4258 -3.4258 -3.4136 -3.4136 -2.0768 -2.0768 -2.0760 -2.0760 -2.0612 -2.0612 -0.6031 -0.6031 0.2607 0.2607 0.2918 0.2918 1.2336 1.2336 1.5873 1.5873 1.6620 1.6620 1.7699 1.7699 1.8801 1.8801 2.1264 2.1264 2.6986 2.6986 7.6437 7.6437 8.2522 8.2522 8.2610 8.2610 k = 0.1250 0.1250 0.1250 ( 15684 PWs) bands (ev): -16.1280 -16.1280 -10.8695 -10.8695 -10.5609 -10.5609 -10.5594 -10.5594 -4.8694 -4.8694 -3.8668 -3.8668 -3.8663 -3.8663 -3.4261 -3.4261 -3.4119 -3.4119 -2.0950 -2.0950 -2.0941 -2.0941 -2.0637 -2.0637 -0.6853 -0.6853 0.3112 0.3112 0.3399 0.3399 1.2153 1.2153 1.5753 1.5753 1.6588 1.6588 1.7743 1.7743 1.8867 1.8867 2.1319 2.1319 2.8029 2.8029 7.7071 7.7071 8.2975 8.2975 8.3080 8.3080 k = 0.1354 0.1354 0.1354 ( 15675 PWs) bands (ev): -16.1278 -16.1278 -10.8628 -10.8628 -10.5622 -10.5622 -10.5604 -10.5604 -4.8691 -4.8691 -3.8739 -3.8739 -3.8733 -3.8733 -3.4264 -3.4264 -3.4102 -3.4102 -2.1136 -2.1136 -2.1129 -2.1129 -2.0663 -2.0663 -0.7683 -0.7683 0.3648 0.3648 0.3907 0.3907 1.1973 1.1973 1.5629 1.5629 1.6533 1.6533 1.7796 1.7796 1.8944 1.8944 2.1380 2.1380 2.9113 2.9113 7.7728 7.7728 8.3446 8.3446 8.3570 8.3570 k = 0.1458 0.1458 0.1458 ( 15657 PWs) bands (ev): -16.1276 -16.1276 -10.8556 -10.8556 -10.5636 -10.5636 -10.5615 -10.5615 -4.8689 -4.8689 -3.8814 -3.8814 -3.8808 -3.8808 -3.4269 -3.4269 -3.4086 -3.4086 -2.1326 -2.1326 -2.1320 -2.1320 -2.0692 -2.0692 -0.8516 -0.8516 0.4212 0.4212 0.4440 0.4440 1.1797 1.1797 1.5505 1.5505 1.6456 1.6456 1.7863 1.7863 1.9031 1.9031 2.1448 2.1448 3.0230 3.0230 7.8399 7.8399 8.3932 8.3932 8.4076 8.4076 k = 0.1562 0.1562 0.1562 ( 15657 PWs) bands (ev): -16.1274 -16.1274 -10.8480 -10.8480 -10.5650 -10.5650 -10.5627 -10.5627 -4.8688 -4.8688 -3.8893 -3.8893 -3.8886 -3.8886 -3.4275 -3.4275 -3.4072 -3.4072 -2.1518 -2.1518 -2.1515 -2.1515 -2.0723 -2.0723 -0.9349 -0.9349 0.4802 0.4802 0.4993 0.4993 1.1628 1.1628 1.5381 1.5381 1.6361 1.6361 1.7946 1.7946 1.9128 1.9128 2.1524 2.1524 3.1374 3.1374 7.9076 7.9076 8.4428 8.4428 8.4592 8.4592 k = 0.1667 0.1667 0.1667 ( 15675 PWs) bands (ev): -16.1273 -16.1273 -10.8401 -10.8401 -10.5664 -10.5664 -10.5639 -10.5639 -4.8688 -4.8688 -3.8975 -3.8975 -3.8969 -3.8969 -3.4282 -3.4282 -3.4059 -3.4059 -2.1711 -2.1711 -2.1710 -2.1710 -2.0755 -2.0755 -1.0178 -1.0178 0.5416 0.5416 0.5564 0.5564 1.1467 1.1467 1.5260 1.5260 1.6251 1.6251 1.8044 1.8044 1.9232 1.9232 2.1607 2.1607 3.2542 3.2542 7.9751 7.9751 8.4929 8.4929 8.5113 8.5113 k = 0.1771 0.1771 0.1771 ( 15660 PWs) bands (ev): -16.1271 -16.1271 -10.8317 -10.8317 -10.5679 -10.5679 -10.5651 -10.5651 -4.8689 -4.8689 -3.9061 -3.9061 -3.9054 -3.9054 -3.4292 -3.4292 -3.4049 -3.4049 -2.1907 -2.1907 -2.1902 -2.1902 -2.0789 -2.0789 -1.1000 -1.1000 0.6051 0.6051 0.6150 0.6150 1.1316 1.1316 1.5145 1.5145 1.6131 1.6131 1.8156 1.8156 1.9345 1.9345 2.1698 2.1698 3.3729 3.3729 8.0415 8.0415 8.5429 8.5429 8.5631 8.5631 k = 0.1875 0.1875 0.1875 ( 15666 PWs) bands (ev): -16.1269 -16.1269 -10.8230 -10.8230 -10.5695 -10.5695 -10.5663 -10.5663 -4.8692 -4.8692 -3.9149 -3.9149 -3.9143 -3.9143 -3.4302 -3.4302 -3.4041 -3.4041 -2.2102 -2.2102 -2.2092 -2.2092 -2.0824 -2.0824 -1.1813 -1.1813 0.6705 0.6705 0.6746 0.6746 1.1177 1.1177 1.5039 1.5039 1.6004 1.6004 1.8281 1.8281 1.9465 1.9465 2.1796 2.1796 3.4933 3.4933 8.1060 8.1060 8.5922 8.5923 8.6137 8.6137 k = 0.1979 0.1979 0.1979 ( 15666 PWs) bands (ev): -16.1267 -16.1267 -10.8140 -10.8140 -10.5711 -10.5711 -10.5676 -10.5676 -4.8695 -4.8695 -3.9240 -3.9240 -3.9234 -3.9234 -3.4315 -3.4315 -3.4036 -3.4036 -2.2295 -2.2295 -2.2280 -2.2280 -2.0861 -2.0861 -1.2615 -1.2615 0.7348 0.7348 0.7374 0.7374 1.1051 1.1051 1.4945 1.4945 1.5875 1.5875 1.8417 1.8417 1.9592 1.9592 2.1902 2.1902 3.6151 3.6151 8.1676 8.1676 8.6402 8.6402 8.6621 8.6621 k = 0.2083 0.2083 0.2083 ( 15654 PWs) bands (ev): -16.1265 -16.1265 -10.8047 -10.8047 -10.5727 -10.5727 -10.5689 -10.5689 -4.8700 -4.8700 -3.9332 -3.9332 -3.9327 -3.9327 -3.4329 -3.4329 -3.4035 -3.4035 -2.2485 -2.2485 -2.2464 -2.2464 -2.0899 -2.0899 -1.3404 -1.3404 0.7949 0.7949 0.8055 0.8055 1.0942 1.0942 1.4868 1.4868 1.5745 1.5745 1.8564 1.8564 1.9725 1.9725 2.2015 2.2015 3.7380 3.7380 8.2256 8.2256 8.6859 8.6859 8.7067 8.7067 k = 0.2188 0.2187 0.2187 ( 15666 PWs) bands (ev): -16.1263 -16.1263 -10.7952 -10.7952 -10.5743 -10.5743 -10.5702 -10.5702 -4.8707 -4.8707 -3.9426 -3.9426 -3.9422 -3.9422 -3.4345 -3.4345 -3.4038 -3.4038 -2.2672 -2.2672 -2.2644 -2.2644 -2.0938 -2.0938 -1.4178 -1.4178 0.8543 0.8543 0.8742 0.8742 1.0850 1.0850 1.4815 1.4815 1.5618 1.5618 1.8721 1.8721 1.9864 1.9864 2.2136 2.2136 3.8620 3.8620 8.2789 8.2789 8.7281 8.7281 8.7451 8.7451 k = 0.2292 0.2292 0.2292 ( 15654 PWs) bands (ev): -16.1261 -16.1261 -10.7854 -10.7854 -10.5760 -10.5760 -10.5716 -10.5716 -4.8715 -4.8715 -3.9522 -3.9522 -3.9519 -3.9519 -3.4363 -3.4363 -3.4044 -3.4044 -2.2854 -2.2854 -2.2820 -2.2820 -2.0977 -2.0977 -1.4935 -1.4935 0.9120 0.9120 0.9427 0.9427 1.0784 1.0784 1.4794 1.4794 1.5497 1.5497 1.8888 1.8888 2.0008 2.0008 2.2264 2.2264 3.9869 3.9869 8.3269 8.3269 8.7656 8.7656 8.7741 8.7741 k = 0.2396 0.2396 0.2396 ( 15660 PWs) bands (ev): -16.1259 -16.1259 -10.7755 -10.7755 -10.5777 -10.5777 -10.5729 -10.5729 -4.8724 -4.8724 -3.9618 -3.9618 -3.9616 -3.9616 -3.4383 -3.4383 -3.4055 -3.4055 -2.3031 -2.3031 -2.2990 -2.2990 -2.1017 -2.1017 -1.5675 -1.5675 0.9668 0.9668 1.0071 1.0071 1.0776 1.0776 1.4814 1.4814 1.5385 1.5385 1.9065 1.9065 2.0157 2.0157 2.2400 2.2400 4.1124 4.1124 8.3687 8.3687 8.7891 8.7891 8.7964 8.7964 k = 0.2500 0.2500 0.2500 ( 15675 PWs) bands (ev): -16.1257 -16.1257 -10.7654 -10.7654 -10.5793 -10.5793 -10.5743 -10.5743 -4.8735 -4.8735 -3.9715 -3.9715 -3.9714 -3.9714 -3.4404 -3.4404 -3.4070 -3.4070 -2.3203 -2.3203 -2.3155 -2.3155 -2.1057 -2.1057 -1.6396 -1.6396 1.0172 1.0172 1.0459 1.0459 1.1035 1.1035 1.4890 1.4890 1.5288 1.5288 1.9253 1.9253 2.0309 2.0309 2.2543 2.2543 4.2385 4.2385 8.4033 8.4033 8.7850 8.7850 8.8184 8.8184 k = 0.2604 0.2604 0.2604 ( 15657 PWs) bands (ev): -16.1255 -16.1255 -10.7553 -10.7553 -10.5809 -10.5809 -10.5756 -10.5756 -4.8748 -4.8748 -3.9812 -3.9812 -3.9811 -3.9811 -3.4427 -3.4427 -3.4089 -3.4089 -2.3368 -2.3368 -2.3313 -2.3313 -2.1098 -2.1098 -1.7097 -1.7097 1.0516 1.0516 1.0616 1.0616 1.1626 1.1626 1.5036 1.5036 1.5213 1.5213 1.9452 1.9452 2.0465 2.0465 2.2693 2.2693 4.3650 4.3650 8.4296 8.4296 8.7585 8.7585 8.8291 8.8291 k = 0.2708 0.2708 0.2708 ( 15651 PWs) bands (ev): -16.1253 -16.1253 -10.7451 -10.7451 -10.5826 -10.5826 -10.5769 -10.5769 -4.8762 -4.8762 -3.9909 -3.9909 -3.9908 -3.9908 -3.4451 -3.4451 -3.4113 -3.4113 -2.3525 -2.3525 -2.3466 -2.3466 -2.1137 -2.1137 -1.7776 -1.7776 1.0519 1.0519 1.0984 1.0984 1.2253 1.2253 1.5174 1.5174 1.5264 1.5264 1.9664 1.9664 2.0623 2.0623 2.2851 2.2851 4.4919 4.4919 8.4459 8.4459 8.7106 8.7106 8.8262 8.8262 k = 0.2812 0.2812 0.2812 ( 15654 PWs) bands (ev): -16.1251 -16.1251 -10.7349 -10.7349 -10.5842 -10.5842 -10.5782 -10.5782 -4.8778 -4.8778 -4.0005 -4.0005 -4.0004 -4.0004 -3.4476 -3.4476 -3.4141 -3.4141 -2.3676 -2.3676 -2.3611 -2.3611 -2.1177 -2.1177 -1.8432 -1.8432 1.0524 1.0524 1.1270 1.1270 1.2832 1.2832 1.5197 1.5197 1.5580 1.5580 1.9889 1.9889 2.0783 2.0783 2.3015 2.3015 4.6189 4.6189 8.4482 8.4482 8.6488 8.6488 8.8078 8.8078 k = 0.2917 0.2917 0.2917 ( 15660 PWs) bands (ev): -16.1249 -16.1249 -10.7247 -10.7247 -10.5857 -10.5857 -10.5795 -10.5795 -4.8795 -4.8795 -4.0100 -4.0100 -4.0098 -4.0098 -3.4503 -3.4503 -3.4174 -3.4174 -2.3819 -2.3819 -2.3750 -2.3750 -2.1215 -2.1215 -1.9065 -1.9065 1.0539 1.0539 1.1476 1.1476 1.3305 1.3305 1.5325 1.5325 1.5979 1.5979 2.0130 2.0130 2.0943 2.0943 2.3187 2.3187 4.7460 4.7460 8.4278 8.4278 8.5870 8.5870 8.7736 8.7736 k = 0.3021 0.3021 0.3021 ( 15642 PWs) bands (ev): -16.1248 -16.1248 -10.7146 -10.7146 -10.5873 -10.5873 -10.5807 -10.5807 -4.8814 -4.8814 -4.0194 -4.0194 -4.0191 -4.0191 -3.4530 -3.4530 -3.4210 -3.4210 -2.3954 -2.3954 -2.3883 -2.3883 -2.1253 -2.1253 -1.9673 -1.9673 1.0565 1.0565 1.1613 1.1613 1.3621 1.3621 1.5602 1.5602 1.6445 1.6445 2.0391 2.0391 2.1104 2.1104 2.3366 2.3366 4.8730 4.8730 8.3731 8.3731 8.5415 8.5415 8.7245 8.7245 k = 0.3125 0.3125 0.3125 ( 15672 PWs) bands (ev): -16.1246 -16.1246 -10.7047 -10.7047 -10.5887 -10.5887 -10.5819 -10.5819 -4.8833 -4.8833 -4.0285 -4.0285 -4.0281 -4.0281 -3.4558 -3.4558 -3.4250 -3.4250 -2.4081 -2.4081 -2.4008 -2.4008 -2.1292 -2.1292 -2.0255 -2.0255 1.0602 1.0602 1.1697 1.1697 1.3781 1.3781 1.6017 1.6017 1.6960 1.6960 2.0674 2.0674 2.1264 2.1264 2.3553 2.3553 4.9997 4.9997 8.2896 8.2896 8.5102 8.5102 8.6626 8.6626 k = 0.3229 0.3229 0.3229 ( 15672 PWs) bands (ev): -16.1244 -16.1244 -10.6949 -10.6949 -10.5902 -10.5902 -10.5831 -10.5831 -4.8854 -4.8854 -4.0374 -4.0374 -4.0370 -4.0370 -3.4587 -3.4587 -3.4294 -3.4294 -2.4199 -2.4199 -2.4126 -2.4126 -2.1334 -2.1334 -2.0804 -2.0804 1.0648 1.0648 1.1743 1.1743 1.3840 1.3840 1.6509 1.6509 1.7505 1.7505 2.0982 2.0982 2.1424 2.1424 2.3747 2.3747 5.1261 5.1261 8.1922 8.1922 8.4808 8.4808 8.5908 8.5908 k = 0.3333 0.3333 0.3333 ( 15648 PWs) bands (ev): -16.1243 -16.1243 -10.6854 -10.6854 -10.5915 -10.5915 -10.5842 -10.5842 -4.8875 -4.8875 -4.0460 -4.0460 -4.0455 -4.0455 -3.4615 -3.4615 -3.4340 -3.4340 -2.4309 -2.4309 -2.4237 -2.4237 -2.1444 -2.1444 -2.1258 -2.1258 1.0703 1.0703 1.1761 1.1761 1.3846 1.3846 1.7022 1.7022 1.8066 1.8066 2.1318 2.1318 2.1586 2.1586 2.3949 2.3949 5.2520 5.2520 8.0892 8.0892 8.4472 8.4472 8.5118 8.5118 k = 0.3438 0.3437 0.3437 ( 15663 PWs) bands (ev): -16.1241 -16.1241 -10.6762 -10.6762 -10.5928 -10.5928 -10.5853 -10.5853 -4.8896 -4.8896 -4.0542 -4.0542 -4.0537 -4.0537 -3.4644 -3.4644 -3.4388 -3.4388 -2.4411 -2.4411 -2.4341 -2.4341 -2.1873 -2.1873 -2.1363 -2.1363 1.0765 1.0765 1.1761 1.1761 1.3827 1.3827 1.7518 1.7518 1.8627 1.8627 2.1650 2.1650 2.1784 2.1784 2.4161 2.4161 5.3771 5.3771 7.9845 7.9845 8.4074 8.4074 8.4282 8.4282 k = 0.3542 0.3542 0.3542 ( 15654 PWs) bands (ev): -16.1240 -16.1240 -10.6673 -10.6673 -10.5940 -10.5940 -10.5864 -10.5864 -4.8918 -4.8918 -4.0621 -4.0621 -4.0616 -4.0616 -3.4673 -3.4673 -3.4437 -3.4437 -2.4504 -2.4504 -2.4438 -2.4438 -2.2340 -2.2340 -2.1400 -2.1400 1.0832 1.0832 1.1749 1.1749 1.3796 1.3796 1.7978 1.7978 1.9179 1.9179 2.1849 2.1849 2.2146 2.2146 2.4381 2.4381 5.5013 5.5013 7.8801 7.8801 8.3422 8.3422 8.3611 8.3611 k = 0.3646 0.3646 0.3646 ( 15639 PWs) bands (ev): -16.1239 -16.1239 -10.6588 -10.6588 -10.5951 -10.5951 -10.5873 -10.5873 -4.8940 -4.8940 -4.0696 -4.0696 -4.0691 -4.0691 -3.4700 -3.4700 -3.4488 -3.4488 -2.4590 -2.4590 -2.4528 -2.4528 -2.2782 -2.2782 -2.1429 -2.1429 1.0902 1.0902 1.1729 1.1729 1.3763 1.3763 1.8393 1.8393 1.9710 1.9710 2.1998 2.1998 2.2588 2.2588 2.4612 2.4612 5.6242 5.6242 7.7775 7.7775 8.2557 8.2557 8.3087 8.3087 k = 0.3750 0.3750 0.3750 ( 15660 PWs) bands (ev): -16.1237 -16.1237 -10.6508 -10.6508 -10.5962 -10.5962 -10.5882 -10.5882 -4.8962 -4.8962 -4.0767 -4.0767 -4.0762 -4.0762 -3.4727 -3.4727 -3.4538 -3.4538 -2.4668 -2.4668 -2.4611 -2.4611 -2.3196 -2.3196 -2.1455 -2.1455 1.0974 1.0974 1.1705 1.1705 1.3729 1.3729 1.8758 1.8758 2.0213 2.0213 2.2136 2.2136 2.3062 2.3062 2.4852 2.4852 5.7457 5.7457 7.6779 7.6779 8.1701 8.1701 8.2511 8.2511 k = 0.3854 0.3854 0.3854 ( 15645 PWs) bands (ev): -16.1236 -16.1236 -10.6433 -10.6433 -10.5971 -10.5971 -10.5891 -10.5891 -4.8984 -4.8984 -4.0833 -4.0833 -4.0828 -4.0828 -3.4753 -3.4753 -3.4588 -3.4588 -2.4738 -2.4738 -2.4687 -2.4687 -2.3580 -2.3580 -2.1479 -2.1479 1.1046 1.1046 1.1679 1.1679 1.3699 1.3699 1.9076 1.9076 2.0682 2.0682 2.2265 2.2265 2.3557 2.3557 2.5102 2.5102 5.8654 5.8654 7.5821 7.5821 8.0869 8.0869 8.1892 8.1892 k = 0.3958 0.3958 0.3958 ( 15636 PWs) bands (ev): -16.1235 -16.1235 -10.6363 -10.6363 -10.5978 -10.5978 -10.5899 -10.5899 -4.9004 -4.9004 -4.0894 -4.0894 -4.0890 -4.0890 -3.4778 -3.4778 -3.4636 -3.4636 -2.4801 -2.4801 -2.4756 -2.4756 -2.3933 -2.3933 -2.1500 -2.1500 1.1117 1.1117 1.1652 1.1652 1.3672 1.3672 1.9350 1.9350 2.1109 2.1109 2.2385 2.2385 2.4059 2.4059 2.5359 2.5359 5.9829 5.9829 7.4911 7.4911 8.0072 8.0072 8.1240 8.1240 k = 0.4062 0.4062 0.4062 ( 15636 PWs) bands (ev): -16.1234 -16.1234 -10.6300 -10.6300 -10.5984 -10.5984 -10.5906 -10.5906 -4.9024 -4.9024 -4.0950 -4.0950 -4.0946 -4.0946 -3.4801 -3.4801 -3.4683 -3.4683 -2.4856 -2.4856 -2.4818 -2.4818 -2.4254 -2.4254 -2.1519 -2.1519 1.1184 1.1184 1.1625 1.1625 1.3650 1.3650 1.9586 1.9586 2.1492 2.1492 2.2497 2.2497 2.4557 2.4557 2.5622 2.5622 6.0976 6.0976 7.4056 7.4056 7.9319 7.9319 8.0566 8.0566 k = 0.4167 0.4167 0.4167 ( 15636 PWs) bands (ev): -16.1234 -16.1234 -10.6243 -10.6243 -10.5988 -10.5988 -10.5913 -10.5913 -4.9042 -4.9042 -4.1001 -4.1001 -4.0998 -4.0998 -3.4823 -3.4823 -3.4726 -3.4726 -2.4905 -2.4905 -2.4873 -2.4873 -2.4543 -2.4543 -2.1536 -2.1536 1.1246 1.1246 1.1600 1.1600 1.3632 1.3632 1.9787 1.9787 2.1829 2.1829 2.2599 2.2599 2.5038 2.5038 2.5884 2.5884 6.2091 6.2091 7.3265 7.3265 7.8619 7.8619 7.9879 7.9879 k = 0.4271 0.4271 0.4271 ( 15621 PWs) bands (ev): -16.1233 -16.1233 -10.6195 -10.6195 -10.5989 -10.5989 -10.5919 -10.5919 -4.9059 -4.9059 -4.1046 -4.1046 -4.1043 -4.1043 -3.4842 -3.4842 -3.4766 -3.4766 -2.4948 -2.4948 -2.4922 -2.4922 -2.4798 -2.4798 -2.1550 -2.1550 1.1303 1.1303 1.1577 1.1577 1.3618 1.3618 1.9957 1.9957 2.2119 2.2119 2.2691 2.2691 2.5491 2.5491 2.6141 2.6141 6.3165 6.3165 7.2546 7.2546 7.7982 7.7982 7.9188 7.9188 k = 0.4375 0.4375 0.4375 ( 15582 PWs) bands (ev): -16.1232 -16.1232 -10.6156 -10.6156 -10.5987 -10.5987 -10.5924 -10.5924 -4.9074 -4.9074 -4.1085 -4.1085 -4.1083 -4.1083 -3.4859 -3.4859 -3.4802 -3.4802 -2.5026 -2.5026 -2.4980 -2.4980 -2.4964 -2.4964 -2.1563 -2.1563 1.1354 1.1354 1.1557 1.1557 1.3608 1.3608 2.0100 2.0100 2.2364 2.2364 2.2772 2.2772 2.5906 2.5906 2.6384 2.6384 6.4187 6.4187 7.1905 7.1905 7.7413 7.7413 7.8503 7.8503 k = 0.4479 0.4479 0.4479 ( 15564 PWs) bands (ev): -16.1232 -16.1232 -10.6128 -10.6128 -10.5980 -10.5980 -10.5928 -10.5928 -4.9087 -4.9087 -4.1119 -4.1119 -4.1118 -4.1118 -3.4874 -3.4874 -3.4834 -3.4834 -2.5212 -2.5212 -2.5013 -2.5013 -2.5000 -2.5000 -2.1573 -2.1573 1.1397 1.1397 1.1539 1.1539 1.3602 1.3602 2.0218 2.0218 2.2566 2.2566 2.2841 2.2841 2.6275 2.6275 2.6606 2.6606 6.5143 6.5143 7.1351 7.1351 7.6920 7.6920 7.7837 7.7837 k = 0.4583 0.4583 0.4583 ( 15552 PWs) bands (ev): -16.1231 -16.1231 -10.6109 -10.6109 -10.5969 -10.5969 -10.5932 -10.5932 -4.9098 -4.9098 -4.1147 -4.1147 -4.1146 -4.1146 -3.4887 -3.4887 -3.4860 -3.4860 -2.5367 -2.5367 -2.5037 -2.5037 -2.5029 -2.5029 -2.1582 -2.1582 1.1433 1.1433 1.1524 1.1524 1.3598 1.3598 2.0313 2.0313 2.2727 2.2727 2.2899 2.2899 2.6588 2.6588 2.6800 2.6800 6.6012 6.6012 7.0891 7.0891 7.6508 7.6508 7.7208 7.7208 k = 0.4688 0.4687 0.4687 ( 15525 PWs) bands (ev): -16.1231 -16.1231 -10.6097 -10.6097 -10.5958 -10.5958 -10.5934 -10.5934 -4.9107 -4.9107 -4.1168 -4.1168 -4.1168 -4.1168 -3.4896 -3.4896 -3.4881 -3.4881 -2.5488 -2.5488 -2.5056 -2.5056 -2.5051 -2.5051 -2.1589 -2.1589 1.1461 1.1461 1.1513 1.1513 1.3596 1.3596 2.0386 2.0386 2.2849 2.2849 2.2944 2.2944 2.6839 2.6839 2.6958 2.6958 6.6764 6.6764 7.0532 7.0532 7.6182 7.6182 7.6642 7.6642 k = 0.4792 0.4792 0.4792 ( 15525 PWs) bands (ev): -16.1231 -16.1231 -10.6091 -10.6091 -10.5947 -10.5947 -10.5936 -10.5936 -4.9113 -4.9113 -4.1184 -4.1184 -4.1184 -4.1184 -3.4903 -3.4903 -3.4897 -3.4897 -2.5574 -2.5574 -2.5070 -2.5070 -2.5067 -2.5067 -2.1593 -2.1593 1.1481 1.1481 1.1504 1.1504 1.3595 1.3595 2.0437 2.0437 2.2935 2.2935 2.2977 2.2977 2.7022 2.7022 2.7075 2.7075 6.7356 6.7356 7.0278 7.0278 7.5947 7.5947 7.6179 7.6179 k = 0.4896 0.4896 0.4896 ( 15549 PWs) bands (ev): -16.1230 -16.1230 -10.6088 -10.6088 -10.5940 -10.5940 -10.5938 -10.5938 -4.9117 -4.9117 -4.1193 -4.1193 -4.1193 -4.1193 -3.4908 -3.4908 -3.4906 -3.4906 -2.5626 -2.5626 -2.5078 -2.5078 -2.5077 -2.5077 -2.1596 -2.1596 1.1493 1.1493 1.1499 1.1499 1.3595 1.3595 2.0468 2.0468 2.2986 2.2986 2.2996 2.2996 2.7134 2.7134 2.7147 2.7147 6.7739 6.7739 7.0131 7.0131 7.5804 7.5804 7.5867 7.5867 k = 0.5000 0.5000 0.5000 ( 15624 PWs) bands (ev): -16.1230 -16.1230 -10.6087 -10.6087 -10.5938 -10.5938 -10.5938 -10.5938 -4.9119 -4.9119 -4.1196 -4.1196 -4.1196 -4.1196 -3.4909 -3.4909 -3.4909 -3.4909 -2.5644 -2.5644 -2.5080 -2.5080 -2.5080 -2.5080 -2.1597 -2.1597 1.1497 1.1497 1.1497 1.1497 1.3595 1.3595 2.0478 2.0478 2.3003 2.3003 2.3003 2.3003 2.7172 2.7172 2.7172 2.7172 6.7871 6.7871 7.0083 7.0083 7.5757 7.5757 7.5757 7.5757 k = 0.5000 0.5000 0.5000 ( 15624 PWs) bands (ev): -16.1230 -16.1230 -10.6087 -10.6087 -10.5938 -10.5938 -10.5938 -10.5938 -4.9119 -4.9119 -4.1196 -4.1196 -4.1196 -4.1196 -3.4909 -3.4909 -3.4909 -3.4909 -2.5644 -2.5644 -2.5080 -2.5080 -2.5080 -2.5080 -2.1597 -2.1597 1.1497 1.1497 1.1497 1.1497 1.3595 1.3595 2.0478 2.0478 2.3003 2.3003 2.3003 2.3003 2.7172 2.7172 2.7172 2.7172 6.7871 6.7871 7.0083 7.0083 7.5757 7.5757 7.5757 7.5757 k = 0.4872 0.5000 0.4872 ( 15556 PWs) bands (ev): -16.1230 -16.1230 -10.6088 -10.6088 -10.5940 -10.5940 -10.5938 -10.5938 -4.9117 -4.9117 -4.1195 -4.1195 -4.1192 -4.1192 -3.4907 -3.4907 -3.4906 -3.4906 -2.5626 -2.5626 -2.5079 -2.5079 -2.5076 -2.5076 -2.1596 -2.1596 1.1493 1.1493 1.1499 1.1499 1.3595 1.3595 2.0468 2.0468 2.2986 2.2986 2.2996 2.2996 2.7125 2.7125 2.7156 2.7156 6.7738 6.7738 7.0131 7.0131 7.5799 7.5799 7.5874 7.5874 k = 0.4744 0.5000 0.4744 ( 15524 PWs) bands (ev): -16.1231 -16.1231 -10.6091 -10.6091 -10.5947 -10.5947 -10.5937 -10.5937 -4.9113 -4.9113 -4.1189 -4.1189 -4.1178 -4.1178 -3.4903 -3.4903 -3.4897 -3.4897 -2.5574 -2.5574 -2.5074 -2.5074 -2.5062 -2.5062 -2.1593 -2.1593 1.1480 1.1480 1.1505 1.1505 1.3595 1.3595 2.0437 2.0437 2.2936 2.2936 2.2974 2.2974 2.6985 2.6985 2.7110 2.7110 6.7359 6.7359 7.0272 7.0272 7.5927 7.5927 7.6204 7.6204 k = 0.4615 0.5000 0.4615 ( 15524 PWs) bands (ev): -16.1231 -16.1231 -10.6097 -10.6097 -10.5958 -10.5958 -10.5935 -10.5935 -4.9107 -4.9107 -4.1181 -4.1181 -4.1155 -4.1155 -3.4895 -3.4895 -3.4882 -3.4882 -2.5491 -2.5491 -2.5064 -2.5064 -2.5038 -2.5038 -2.1589 -2.1589 1.1459 1.1459 1.1514 1.1514 1.3596 1.3596 2.0385 2.0385 2.2852 2.2852 2.2939 2.2939 2.6759 2.6759 2.7032 2.7032 6.6786 6.6786 7.0504 7.0504 7.6140 7.6140 7.6696 7.6697 k = 0.4487 0.5000 0.4487 ( 15560 PWs) bands (ev): -16.1231 -16.1231 -10.6107 -10.6107 -10.5970 -10.5970 -10.5933 -10.5933 -4.9098 -4.9098 -4.1168 -4.1168 -4.1124 -4.1124 -3.4885 -3.4885 -3.4861 -3.4861 -2.5384 -2.5384 -2.5039 -2.5039 -2.5006 -2.5006 -2.1582 -2.1582 1.1430 1.1430 1.1527 1.1527 1.3598 1.3598 2.0311 2.0311 2.2732 2.2732 2.2890 2.2890 2.6454 2.6454 2.6923 2.6923 6.6075 6.6075 7.0820 7.0820 7.6437 7.6437 7.7298 7.7298 k = 0.4359 0.5000 0.4359 ( 15576 PWs) bands (ev): -16.1232 -16.1232 -10.6124 -10.6124 -10.5982 -10.5982 -10.5930 -10.5930 -4.9087 -4.9087 -4.1153 -4.1153 -4.1083 -4.1083 -3.4872 -3.4872 -3.4835 -3.4835 -2.5278 -2.5278 -2.4977 -2.4977 -2.4964 -2.4964 -2.1573 -2.1573 1.1392 1.1392 1.1543 1.1543 1.3603 1.3603 2.0215 2.0215 2.2573 2.2573 2.2827 2.2827 2.6081 2.6081 2.6784 2.6784 6.5269 6.5269 7.1212 7.1212 7.6819 7.6819 7.7968 7.7968 k = 0.4231 0.5000 0.4231 ( 15592 PWs) bands (ev): -16.1232 -16.1232 -10.6150 -10.6150 -10.5992 -10.5992 -10.5925 -10.5925 -4.9074 -4.9074 -4.1135 -4.1135 -4.1034 -4.1034 -3.4856 -3.4856 -3.4805 -3.4805 -2.5209 -2.5209 -2.4912 -2.4912 -2.4839 -2.4839 -2.1563 -2.1563 1.1347 1.1347 1.1562 1.1562 1.3610 1.3610 2.0093 2.0093 2.2372 2.2372 2.2750 2.2750 2.5657 2.5657 2.6613 2.6613 6.4402 6.4402 7.1669 7.1669 7.7285 7.7285 7.8681 7.8681 k = 0.4103 0.5000 0.4103 ( 15600 PWs) bands (ev): -16.1233 -16.1233 -10.6184 -10.6184 -10.6000 -10.6000 -10.5920 -10.5920 -4.9058 -4.9058 -4.1114 -4.1114 -4.0977 -4.0977 -3.4837 -3.4837 -3.4769 -3.4769 -2.5178 -2.5178 -2.4851 -2.4851 -2.4627 -2.4627 -2.1551 -2.1551 1.1294 1.1294 1.1584 1.1584 1.3621 1.3621 1.9944 1.9944 2.2124 2.2124 2.2661 2.2661 2.5199 2.5199 2.6412 2.6412 6.3496 6.3496 7.2180 7.2180 7.7831 7.7831 7.9418 7.9418 k = 0.3974 0.5000 0.3974 ( 15620 PWs) bands (ev): -16.1234 -16.1234 -10.6227 -10.6227 -10.6005 -10.6005 -10.5913 -10.5913 -4.9041 -4.9041 -4.1091 -4.1091 -4.0912 -4.0912 -3.4816 -3.4816 -3.4730 -3.4730 -2.5164 -2.5164 -2.4780 -2.4780 -2.4360 -2.4360 -2.1536 -2.1536 1.1234 1.1234 1.1608 1.1608 1.3637 1.3637 1.9760 1.9760 2.1825 2.1825 2.2558 2.2558 2.4729 2.4729 2.6180 2.6180 6.2567 6.2567 7.2735 7.2735 7.8455 7.8455 8.0170 8.0170 k = 0.3846 0.5000 0.3846 ( 15622 PWs) bands (ev): -16.1234 -16.1234 -10.6277 -10.6277 -10.6009 -10.6009 -10.5904 -10.5904 -4.9023 -4.9023 -4.1066 -4.1066 -4.0840 -4.0840 -3.4793 -3.4793 -3.4688 -3.4688 -2.5158 -2.5158 -2.4698 -2.4698 -2.4049 -2.4049 -2.1520 -2.1520 1.1169 1.1169 1.1634 1.1634 1.3657 1.3657 1.9533 1.9533 2.1476 2.1476 2.2441 2.2441 2.4268 2.4268 2.5919 2.5919 6.1629 6.1629 7.3325 7.3325 7.9151 7.9151 8.0931 8.0931 k = 0.3718 0.5000 0.3718 ( 15622 PWs) bands (ev): -16.1235 -16.1235 -10.6334 -10.6334 -10.6011 -10.6011 -10.5894 -10.5894 -4.9003 -4.9003 -4.1039 -4.1039 -4.0760 -4.0760 -3.4767 -3.4767 -3.4643 -3.4643 -2.5155 -2.5155 -2.4607 -2.4607 -2.3698 -2.3698 -2.1502 -2.1502 1.1100 1.1100 1.1661 1.1661 1.3682 1.3682 1.9245 1.9245 2.1087 2.1087 2.2310 2.2310 2.3833 2.3833 2.5629 2.5629 6.0691 6.0691 7.3941 7.3941 7.9912 7.9912 8.1698 8.1698 k = 0.3590 0.5000 0.3590 ( 15640 PWs) bands (ev): -16.1236 -16.1236 -10.6396 -10.6396 -10.6013 -10.6013 -10.5883 -10.5883 -4.8982 -4.8982 -4.1010 -4.1010 -4.0674 -4.0674 -3.4740 -3.4740 -3.4597 -3.4597 -2.5153 -2.5153 -2.4505 -2.4505 -2.3310 -2.3310 -2.1481 -2.1481 1.1028 1.1028 1.1687 1.1687 1.3713 1.3713 1.8873 1.8873 2.0685 2.0685 2.2161 2.2161 2.3436 2.3436 2.5311 2.5311 5.9761 5.9761 7.4578 7.4578 8.0729 8.0729 8.2470 8.2470 k = 0.3462 0.5000 0.3462 ( 15636 PWs) bands (ev): -16.1237 -16.1237 -10.6463 -10.6463 -10.6015 -10.6015 -10.5870 -10.5870 -4.8960 -4.8960 -4.0980 -4.0980 -4.0581 -4.0581 -3.4711 -3.4711 -3.4549 -3.4549 -2.5151 -2.5151 -2.4393 -2.4393 -2.2885 -2.2885 -2.1459 -2.1459 1.0954 1.0954 1.1713 1.1713 1.3748 1.3748 1.8396 1.8396 2.0301 2.0301 2.1991 2.1991 2.3079 2.3079 2.4969 2.4969 5.8844 5.8844 7.5231 7.5231 8.1591 8.1591 8.3246 8.3246 k = 0.3333 0.5000 0.3333 ( 15648 PWs) bands (ev): -16.1238 -16.1238 -10.6534 -10.6534 -10.6017 -10.6017 -10.5856 -10.5856 -4.8938 -4.8938 -4.0950 -4.0950 -4.0483 -4.0483 -3.4681 -3.4681 -3.4501 -3.4501 -2.5150 -2.5150 -2.4270 -2.4270 -2.2426 -2.2426 -2.1434 -2.1434 1.0881 1.0881 1.1735 1.1735 1.3787 1.3787 1.7809 1.7809 1.9955 1.9955 2.1797 2.1797 2.2762 2.2762 2.4604 2.4604 5.7948 5.7948 7.5896 7.5896 8.2486 8.2486 8.4030 8.4030 k = 0.3205 0.5000 0.3205 ( 15652 PWs) bands (ev): -16.1240 -16.1240 -10.6608 -10.6608 -10.6018 -10.6018 -10.5840 -10.5840 -4.8915 -4.8915 -4.0918 -4.0918 -4.0381 -4.0381 -3.4649 -3.4649 -3.4453 -3.4453 -2.5149 -2.5149 -2.4136 -2.4136 -2.1936 -2.1936 -2.1403 -2.1403 1.0809 1.0809 1.1750 1.1750 1.3829 1.3829 1.7128 1.7128 1.9648 1.9648 2.1574 2.1574 2.2481 2.2481 2.4220 2.4220 5.7075 5.7075 7.6571 7.6571 8.3399 8.3399 8.4821 8.4821 k = 0.3077 0.5000 0.3077 ( 15662 PWs) bands (ev): -16.1241 -16.1241 -10.6686 -10.6686 -10.6020 -10.6020 -10.5824 -10.5824 -4.8892 -4.8892 -4.0887 -4.0887 -4.0273 -4.0273 -3.4616 -3.4616 -3.4406 -3.4406 -2.5146 -2.5146 -2.3991 -2.3991 -2.1470 -2.1470 -2.1312 -2.1312 1.0741 1.0741 1.1755 1.1755 1.3873 1.3873 1.6382 1.6382 1.9370 1.9370 2.1319 2.1319 2.2231 2.2231 2.3823 2.3823 5.6230 5.6230 7.7252 7.7252 8.4315 8.4315 8.5624 8.5624 k = 0.2949 0.5000 0.2949 ( 15652 PWs) bands (ev): -16.1242 -16.1242 -10.6765 -10.6765 -10.6021 -10.6021 -10.5807 -10.5807 -4.8870 -4.8870 -4.0856 -4.0856 -4.0163 -4.0163 -3.4583 -3.4583 -3.4361 -3.4361 -2.5144 -2.5144 -2.3836 -2.3836 -2.1371 -2.1371 -2.0820 -2.0820 1.0678 1.0678 1.1742 1.1742 1.3918 1.3918 1.5598 1.5598 1.9110 1.9110 2.1033 2.1033 2.2005 2.2005 2.3419 2.3419 5.5417 5.5417 7.7938 7.7938 8.5216 8.5216 8.6442 8.6442 k = 0.2821 0.5000 0.2821 ( 15648 PWs) bands (ev): -16.1243 -16.1243 -10.6847 -10.6847 -10.6022 -10.6022 -10.5790 -10.5790 -4.8848 -4.8848 -4.0824 -4.0824 -4.0049 -4.0049 -3.4549 -3.4549 -3.4317 -3.4317 -2.5140 -2.5140 -2.3670 -2.3670 -2.1336 -2.1336 -2.0231 -2.0231 1.0620 1.0620 1.1697 1.1697 1.3961 1.3961 1.4807 1.4807 1.8861 1.8861 2.0718 2.0718 2.1797 2.1797 2.3015 2.3015 5.4637 5.4637 7.8626 7.8626 8.6083 8.6083 8.7275 8.7275 k = 0.2692 0.5000 0.2692 ( 15656 PWs) bands (ev): -16.1245 -16.1245 -10.6929 -10.6929 -10.6023 -10.6023 -10.5772 -10.5772 -4.8826 -4.8826 -4.0794 -4.0794 -3.9934 -3.9934 -3.4515 -3.4515 -3.4276 -3.4276 -2.5135 -2.5135 -2.3494 -2.3494 -2.1303 -2.1303 -1.9607 -1.9607 1.0570 1.0570 1.1593 1.1593 1.3987 1.3987 1.4056 1.4056 1.8616 1.8616 2.0379 2.0379 2.1600 2.1600 2.2619 2.2619 5.3893 5.3893 7.9314 7.9314 8.6903 8.6903 8.8118 8.8118 k = 0.2564 0.5000 0.2564 ( 15666 PWs) bands (ev): -16.1246 -16.1246 -10.7012 -10.7012 -10.6024 -10.6024 -10.5753 -10.5753 -4.8805 -4.8805 -4.0764 -4.0764 -3.9817 -3.9817 -3.4480 -3.4480 -3.4238 -3.4238 -2.5130 -2.5130 -2.3308 -2.3308 -2.1270 -2.1270 -1.8952 -1.8952 1.0528 1.0528 1.1380 1.1380 1.3358 1.3358 1.4037 1.4037 1.8373 1.8373 2.0024 2.0024 2.1410 2.1410 2.2237 2.2237 5.3186 5.3186 8.0000 8.0000 8.7664 8.7664 8.8951 8.8951 k = 0.2436 0.5000 0.2436 ( 15662 PWs) bands (ev): -16.1248 -16.1248 -10.7094 -10.7094 -10.6025 -10.6025 -10.5735 -10.5735 -4.8785 -4.8785 -4.0734 -4.0734 -3.9699 -3.9699 -3.4446 -3.4446 -3.4203 -3.4203 -2.5123 -2.5123 -2.3113 -2.3113 -2.1236 -2.1236 -1.8267 -1.8267 1.0494 1.0494 1.0988 1.0988 1.2829 1.2829 1.4063 1.4063 1.8130 1.8130 1.9661 1.9661 2.1224 2.1224 2.1876 2.1876 5.2518 5.2518 8.0680 8.0680 8.8357 8.8357 8.9733 8.9733 k = 0.2308 0.5000 0.2308 ( 15658 PWs) bands (ev): -16.1249 -16.1249 -10.7176 -10.7176 -10.6025 -10.6025 -10.5716 -10.5716 -4.8766 -4.8766 -4.0706 -4.0706 -3.9582 -3.9582 -3.4412 -3.4412 -3.4171 -3.4171 -2.5115 -2.5115 -2.2908 -2.2908 -2.1202 -2.1202 -1.7555 -1.7555 1.0398 1.0398 1.0469 1.0469 1.2465 1.2465 1.4080 1.4080 1.7886 1.7886 1.9303 1.9303 2.1039 2.1039 2.1539 2.1539 5.1888 5.1888 8.1351 8.1351 8.8966 8.8966 9.0397 9.0397 k = 0.2179 0.5000 0.2179 ( 15650 PWs) bands (ev): -16.1250 -16.1250 -10.7257 -10.7257 -10.6025 -10.6025 -10.5698 -10.5698 -4.8749 -4.8749 -4.0679 -4.0679 -3.9465 -3.9465 -3.4378 -3.4378 -3.4143 -3.4143 -2.5106 -2.5106 -2.2696 -2.2696 -2.1167 -2.1167 -1.6815 -1.6815 0.9682 0.9682 1.0451 1.0451 1.2188 1.2188 1.4089 1.4089 1.7644 1.7644 1.8964 1.8964 2.0855 2.0855 2.1229 2.1229 5.1297 5.1297 8.2009 8.2009 8.9461 8.9461 9.0878 9.0878 k = 0.2051 0.5000 0.2051 ( 15646 PWs) bands (ev): -16.1252 -16.1252 -10.7337 -10.7337 -10.6025 -10.6025 -10.5679 -10.5679 -4.8732 -4.8732 -4.0653 -4.0653 -3.9351 -3.9351 -3.4346 -3.4346 -3.4119 -3.4119 -2.5097 -2.5097 -2.2476 -2.2476 -2.1132 -2.1132 -1.6050 -1.6050 0.8911 0.8911 1.0440 1.0440 1.1913 1.1913 1.4093 1.4093 1.7411 1.7411 1.8654 1.8654 2.0670 2.0670 2.0945 2.0945 5.0744 5.0744 8.2649 8.2649 8.9799 8.9799 9.1230 9.1230 k = 0.1923 0.5000 0.1923 ( 15646 PWs) bands (ev): -16.1253 -16.1253 -10.7414 -10.7414 -10.6025 -10.6025 -10.5661 -10.5661 -4.8717 -4.8717 -4.0628 -4.0628 -3.9239 -3.9239 -3.4314 -3.4314 -3.4098 -3.4098 -2.5086 -2.5086 -2.2251 -2.2251 -2.1096 -2.1096 -1.5261 -1.5261 0.8123 0.8123 1.0434 1.0434 1.1591 1.1591 1.4097 1.4097 1.7196 1.7196 1.8380 1.8380 2.0484 2.0484 2.0690 2.0690 5.0231 5.0231 8.3266 8.3266 8.9958 8.9958 9.1558 9.1558 k = 0.1795 0.5000 0.1795 ( 15664 PWs) bands (ev): -16.1255 -16.1255 -10.7488 -10.7488 -10.6025 -10.6025 -10.5644 -10.5644 -4.8703 -4.8703 -4.0605 -4.0605 -3.9131 -3.9131 -3.4284 -3.4284 -3.4080 -3.4080 -2.5075 -2.5075 -2.2022 -2.2022 -2.1059 -2.1059 -1.4449 -1.4449 0.7341 0.7341 1.0422 1.0422 1.1199 1.1199 1.4109 1.4109 1.7011 1.7011 1.8141 1.8141 2.0294 2.0294 2.0462 2.0462 4.9755 4.9755 8.3853 8.3853 8.9975 8.9975 9.1891 9.1891 k = 0.1667 0.5000 0.1667 ( 15638 PWs) bands (ev): -16.1256 -16.1256 -10.7559 -10.7559 -10.6024 -10.6024 -10.5627 -10.5627 -4.8691 -4.8691 -4.0583 -4.0583 -3.9027 -3.9027 -3.4255 -3.4255 -3.4065 -3.4065 -2.5064 -2.5064 -2.1791 -2.1791 -2.1022 -2.1022 -1.3616 -1.3616 0.6575 0.6575 1.0351 1.0351 1.0780 1.0780 1.4132 1.4132 1.6859 1.6859 1.7934 1.7934 2.0104 2.0104 2.0262 2.0262 4.9316 4.9316 8.4400 8.4400 8.9905 8.9905 9.2205 9.2205 k = 0.1538 0.5000 0.1538 ( 15670 PWs) bands (ev): -16.1257 -16.1257 -10.7627 -10.7627 -10.6024 -10.6024 -10.5611 -10.5611 -4.8680 -4.8680 -4.0563 -4.0563 -3.8928 -3.8928 -3.4227 -3.4227 -3.4053 -3.4053 -2.5052 -2.5052 -2.1563 -2.1563 -2.0982 -2.0982 -1.2763 -1.2763 0.5835 0.5835 0.9966 0.9966 1.0590 1.0590 1.4170 1.4170 1.6740 1.6740 1.7755 1.7755 1.9918 1.9918 2.0082 2.0082 4.8914 4.8914 8.4898 8.4898 8.9794 8.9794 9.2463 9.2463 k = 0.1410 0.5000 0.1410 ( 15662 PWs) bands (ev): -16.1258 -16.1258 -10.7691 -10.7691 -10.6023 -10.6023 -10.5595 -10.5595 -4.8670 -4.8670 -4.0544 -4.0544 -3.8834 -3.8834 -3.4201 -3.4201 -3.4043 -3.4043 -2.5040 -2.5040 -2.1343 -2.1343 -2.0936 -2.0936 -1.1892 -1.1892 0.5127 0.5127 0.9329 0.9329 1.0574 1.0574 1.4224 1.4224 1.6648 1.6648 1.7600 1.7600 1.9742 1.9742 1.9920 1.9920 4.8547 4.8547 8.5330 8.5330 8.9675 8.9675 9.2288 9.2288 k = 0.1282 0.5000 0.1282 ( 15686 PWs) bands (ev): -16.1259 -16.1259 -10.7751 -10.7751 -10.6022 -10.6022 -10.5581 -10.5581 -4.8661 -4.8661 -4.0527 -4.0527 -3.8747 -3.8747 -3.4177 -3.4177 -3.4036 -3.4036 -2.5028 -2.5028 -2.1150 -2.1150 -2.0869 -2.0869 -1.1005 -1.1005 0.4457 0.4457 0.8596 0.8596 1.0588 1.0588 1.4292 1.4292 1.6573 1.6573 1.7465 1.7465 1.9578 1.9578 1.9773 1.9773 4.8214 4.8214 8.5679 8.5679 8.9575 8.9575 9.1982 9.1982 k = 0.1154 0.5000 0.1154 ( 15690 PWs) bands (ev): -16.1261 -16.1261 -10.7806 -10.7806 -10.6021 -10.6021 -10.5568 -10.5568 -4.8653 -4.8653 -4.0511 -4.0511 -3.8666 -3.8666 -3.4155 -3.4155 -3.4030 -3.4030 -2.5016 -2.5016 -2.1019 -2.1019 -2.0747 -2.0747 -1.0104 -1.0104 0.3830 0.3830 0.7801 0.7801 1.0611 1.0611 1.4374 1.4374 1.6507 1.6507 1.7350 1.7350 1.9428 1.9428 1.9642 1.9642 4.7916 4.7916 8.5929 8.5929 8.9520 8.9520 9.1701 9.1701 k = 0.1026 0.5000 0.1026 ( 15670 PWs) bands (ev): -16.1261 -16.1261 -10.7856 -10.7856 -10.6020 -10.6020 -10.5555 -10.5555 -4.8647 -4.8647 -4.0497 -4.0497 -3.8592 -3.8592 -3.4135 -3.4135 -3.4026 -3.4026 -2.5006 -2.5006 -2.0952 -2.0952 -2.0574 -2.0574 -0.9192 -0.9192 0.3250 0.3250 0.6962 0.6962 1.0637 1.0637 1.4466 1.4466 1.6443 1.6443 1.7255 1.7255 1.9291 1.9291 1.9528 1.9528 4.7651 4.7651 8.6069 8.6069 8.9527 8.9527 9.1448 9.1448 k = 0.0897 0.5000 0.0897 ( 15690 PWs) bands (ev): -16.1262 -16.1262 -10.7901 -10.7901 -10.6019 -10.6019 -10.5545 -10.5545 -4.8641 -4.8641 -4.0485 -4.0485 -3.8526 -3.8526 -3.4118 -3.4118 -3.4022 -3.4022 -2.4995 -2.4995 -2.0913 -2.0913 -2.0389 -2.0389 -0.8272 -0.8272 0.2723 0.2723 0.6090 0.6090 1.0664 1.0664 1.4567 1.4567 1.6373 1.6373 1.7177 1.7177 1.9166 1.9166 1.9432 1.9432 4.7418 4.7418 8.6106 8.6106 8.9597 8.9597 9.1224 9.1224 k = 0.0769 0.5000 0.0769 ( 15690 PWs) bands (ev): -16.1263 -16.1263 -10.7940 -10.7940 -10.6018 -10.6018 -10.5535 -10.5535 -4.8637 -4.8637 -4.0474 -4.0474 -3.8469 -3.8469 -3.4103 -3.4103 -3.4019 -3.4019 -2.4986 -2.4986 -2.0884 -2.0884 -2.0212 -2.0212 -0.7350 -0.7350 0.2254 0.2254 0.5199 0.5199 1.0689 1.0689 1.4676 1.4676 1.6294 1.6294 1.7118 1.7118 1.9054 1.9054 1.9354 1.9354 4.7218 4.7218 8.6063 8.6063 8.9715 8.9715 9.1029 9.1029 k = 0.0641 0.5000 0.0641 ( 15692 PWs) bands (ev): -16.1264 -16.1264 -10.7974 -10.7974 -10.6017 -10.6017 -10.5527 -10.5527 -4.8633 -4.8633 -4.0465 -4.0465 -3.8419 -3.8419 -3.4091 -3.4091 -3.4017 -3.4017 -2.4978 -2.4978 -2.0862 -2.0862 -2.0051 -2.0051 -0.6431 -0.6431 0.1846 0.1846 0.4301 0.4301 1.0711 1.0711 1.4790 1.4790 1.6204 1.6204 1.7075 1.7075 1.8955 1.8955 1.9292 1.9292 4.7049 4.7049 8.5970 8.5970 8.9855 8.9855 9.0864 9.0864 k = 0.0513 0.5000 0.0513 ( 15684 PWs) bands (ev): -16.1264 -16.1264 -10.8002 -10.8002 -10.6017 -10.6017 -10.5520 -10.5520 -4.8630 -4.8630 -4.0458 -4.0458 -3.8378 -3.8378 -3.4081 -3.4081 -3.4015 -3.4015 -2.4971 -2.4971 -2.0845 -2.0845 -1.9913 -1.9913 -0.5528 -0.5528 0.1504 0.1504 0.3412 0.3412 1.0731 1.0731 1.4907 1.4907 1.6106 1.6106 1.7045 1.7045 1.8872 1.8872 1.9246 1.9246 4.6911 4.6911 8.5858 8.5858 8.9997 8.9997 9.0729 9.0729 k = 0.0385 0.5000 0.0385 ( 15688 PWs) bands (ev): -16.1265 -16.1265 -10.8023 -10.8023 -10.6016 -10.6016 -10.5514 -10.5514 -4.8628 -4.8628 -4.0452 -4.0452 -3.8347 -3.8347 -3.4074 -3.4074 -3.4013 -3.4013 -2.4965 -2.4965 -2.0831 -2.0831 -1.9801 -1.9801 -0.4663 -0.4663 0.1229 0.1229 0.2558 0.2558 1.0747 1.0747 1.5022 1.5022 1.6004 1.6004 1.7026 1.7026 1.8805 1.8805 1.9212 1.9212 4.6804 4.6804 8.5750 8.5750 9.0121 9.0121 9.0625 9.0625 k = 0.0256 0.5000 0.0256 ( 15684 PWs) bands (ev): -16.1265 -16.1265 -10.8039 -10.8039 -10.6016 -10.6016 -10.5510 -10.5510 -4.8627 -4.8627 -4.0448 -4.0448 -3.8324 -3.8324 -3.4069 -3.4069 -3.4011 -3.4011 -2.4961 -2.4961 -2.0822 -2.0822 -1.9719 -1.9719 -0.3879 -0.3879 0.1018 0.1018 0.1793 0.1793 1.0759 1.0759 1.5128 1.5128 1.5906 1.5906 1.7015 1.7015 1.8756 1.8756 1.9189 1.9189 4.6728 4.6728 8.5662 8.5662 9.0216 9.0216 9.0550 9.0550 k = 0.0128 0.5000 0.0128 ( 15668 PWs) bands (ev): -16.1265 -16.1265 -10.8049 -10.8049 -10.6015 -10.6015 -10.5508 -10.5508 -4.8626 -4.8626 -4.0446 -4.0446 -3.8310 -3.8310 -3.4067 -3.4067 -3.4010 -3.4010 -2.4959 -2.4959 -2.0816 -2.0816 -1.9669 -1.9669 -0.3275 -0.3275 0.0844 0.0844 0.1246 0.1246 1.0766 1.0766 1.5211 1.5211 1.5829 1.5829 1.7008 1.7008 1.8727 1.8727 1.9177 1.9177 4.6682 4.6682 8.5604 8.5604 9.0276 9.0276 9.0505 9.0505 k = 0.0000 0.5000-0.0000 ( 15624 PWs) bands (ev): -16.1265 -16.1265 -10.8052 -10.8052 -10.6015 -10.6015 -10.5507 -10.5507 -4.8625 -4.8625 -4.0445 -4.0445 -3.8305 -3.8305 -3.4066 -3.4066 -3.4009 -3.4009 -2.4958 -2.4958 -2.0814 -2.0814 -1.9652 -1.9652 -0.3032 -0.3032 0.0732 0.0732 0.1076 0.1076 1.0768 1.0768 1.5244 1.5244 1.5797 1.5797 1.7007 1.7007 1.8717 1.8717 1.9172 1.9172 4.6667 4.6667 8.5585 8.5585 9.0296 9.0296 9.0490 9.0490 k = 0.5000 0.5000-0.0000 ( 15676 PWs) bands (ev): -16.1246 -16.1246 -10.6772 -10.6772 -10.6089 -10.6089 -10.5993 -10.5993 -4.8715 -4.8715 -4.1087 -4.1087 -3.9697 -3.9697 -3.4424 -3.4424 -3.4007 -3.4007 -2.5231 -2.5231 -2.5172 -2.5172 -2.1285 -2.1285 -1.2321 -1.2321 0.2870 0.2870 0.9506 0.9506 1.3763 1.3763 1.5476 1.5476 1.6331 1.6331 1.6449 1.6449 2.2516 2.2516 2.6856 2.6856 5.8884 5.8884 7.8541 7.8541 8.6807 8.6807 9.1584 9.1584 k = 0.5000 0.5000 0.0179 ( 15660 PWs) bands (ev): -16.1246 -16.1246 -10.6769 -10.6769 -10.6089 -10.6089 -10.5993 -10.5993 -4.8717 -4.8717 -4.1088 -4.1088 -3.9701 -3.9701 -3.4425 -3.4425 -3.4010 -3.4010 -2.5231 -2.5231 -2.5172 -2.5172 -2.1286 -2.1286 -1.2420 -1.2420 0.2995 0.2995 0.9513 0.9513 1.3737 1.3737 1.5513 1.5513 1.6133 1.6133 1.6658 1.6658 2.2518 2.2518 2.6857 2.6857 5.8894 5.8894 7.8513 7.8513 8.6760 8.6760 9.1537 9.1537 k = 0.5000 0.5000 0.0357 ( 15660 PWs) bands (ev): -16.1246 -16.1246 -10.6762 -10.6762 -10.6088 -10.6088 -10.5992 -10.5992 -4.8720 -4.8720 -4.1088 -4.1088 -3.9712 -3.9712 -3.4429 -3.4429 -3.4019 -3.4019 -2.5229 -2.5229 -2.5173 -2.5173 -2.1289 -2.1289 -1.2705 -1.2705 0.3359 0.3359 0.9534 0.9534 1.3665 1.3665 1.5617 1.5617 1.5897 1.5897 1.6926 1.6926 2.2522 2.2522 2.6858 2.6858 5.8925 5.8925 7.8430 7.8430 8.6619 8.6619 9.1398 9.1398 k = 0.5000 0.5000 0.0536 ( 15644 PWs) bands (ev): -16.1245 -16.1245 -10.6751 -10.6751 -10.6087 -10.6087 -10.5991 -10.5991 -4.8727 -4.8727 -4.1090 -4.1090 -3.9731 -3.9731 -3.4436 -3.4436 -3.4034 -3.4034 -2.5226 -2.5226 -2.5174 -2.5174 -2.1294 -2.1294 -1.3150 -1.3150 0.3934 0.3934 0.9568 0.9568 1.3562 1.3562 1.5670 1.5670 1.5775 1.5775 1.7206 1.7206 2.2529 2.2529 2.6861 2.6861 5.8976 5.8976 7.8293 7.8293 8.6389 8.6389 9.1172 9.1172 k = 0.5000 0.5000 0.0714 ( 15660 PWs) bands (ev): -16.1245 -16.1245 -10.6734 -10.6734 -10.6086 -10.6086 -10.5990 -10.5990 -4.8735 -4.8735 -4.1092 -4.1092 -3.9758 -3.9758 -3.4445 -3.4445 -3.4054 -3.4054 -2.5222 -2.5222 -2.5175 -2.5175 -2.1301 -2.1301 -1.3720 -1.3720 0.4684 0.4684 0.9616 0.9616 1.3443 1.3443 1.5455 1.5455 1.5972 1.5972 1.7495 1.7495 2.2539 2.2539 2.6865 2.6865 5.9049 5.9049 7.8104 7.8104 8.6077 8.6077 9.0867 9.0867 k = 0.5000 0.5000 0.0893 ( 15644 PWs) bands (ev): -16.1245 -16.1245 -10.6714 -10.6714 -10.6084 -10.6084 -10.5989 -10.5989 -4.8746 -4.8746 -4.1095 -4.1095 -3.9792 -3.9792 -3.4457 -3.4457 -3.4080 -3.4080 -2.5217 -2.5217 -2.5177 -2.5177 -2.1310 -2.1310 -1.4381 -1.4381 0.5573 0.5573 0.9676 0.9676 1.3319 1.3319 1.5252 1.5252 1.6195 1.6195 1.7792 1.7792 2.2552 2.2552 2.6870 2.6870 5.9143 5.9143 7.7867 7.7867 8.5692 8.5692 9.0491 9.0491 k = 0.5000 0.5000 0.1071 ( 15652 PWs) bands (ev): -16.1244 -16.1244 -10.6689 -10.6689 -10.6082 -10.6082 -10.5987 -10.5987 -4.8760 -4.8760 -4.1098 -4.1098 -3.9832 -3.9832 -3.4471 -3.4471 -3.4112 -3.4112 -2.5211 -2.5211 -2.5180 -2.5180 -2.1321 -2.1321 -1.5102 -1.5102 0.6564 0.6564 0.9747 0.9747 1.3198 1.3198 1.5061 1.5061 1.6439 1.6439 1.8096 1.8096 2.2569 2.2569 2.6877 2.6877 5.9259 5.9259 7.7584 7.7584 8.5244 8.5244 9.0054 9.0054 k = 0.5000 0.5000 0.1250 ( 15640 PWs) bands (ev): -16.1243 -16.1243 -10.6661 -10.6661 -10.6080 -10.6080 -10.5985 -10.5985 -4.8775 -4.8775 -4.1102 -4.1102 -3.9880 -3.9880 -3.4487 -3.4487 -3.4147 -3.4147 -2.5204 -2.5204 -2.5182 -2.5182 -2.1333 -2.1333 -1.5859 -1.5859 0.7628 0.7628 0.9830 0.9830 1.3091 1.3091 1.4883 1.4883 1.6696 1.6696 1.8405 1.8405 2.2589 2.2589 2.6884 2.6884 5.9399 5.9399 7.7260 7.7260 8.4744 8.4744 8.9564 8.9564 k = 0.5000 0.5000 0.1429 ( 15640 PWs) bands (ev): -16.1243 -16.1243 -10.6629 -10.6629 -10.6078 -10.6078 -10.5982 -10.5982 -4.8792 -4.8792 -4.1106 -4.1106 -3.9934 -3.9934 -3.4506 -3.4506 -3.4187 -3.4187 -2.5196 -2.5196 -2.5185 -2.5185 -2.1347 -2.1347 -1.6632 -1.6632 0.8731 0.8731 0.9921 0.9921 1.3010 1.3010 1.4717 1.4717 1.6964 1.6964 1.8718 1.8718 2.2612 2.2612 2.6893 2.6893 5.9562 5.9562 7.6899 7.6899 8.4202 8.4202 8.9030 8.9030 k = 0.5000 0.5000 0.1607 ( 15652 PWs) bands (ev): -16.1242 -16.1242 -10.6595 -10.6595 -10.6075 -10.6075 -10.5980 -10.5980 -4.8810 -4.8810 -4.1111 -4.1111 -3.9995 -3.9995 -3.4526 -3.4526 -3.4230 -3.4230 -2.5189 -2.5189 -2.5188 -2.5188 -2.1362 -2.1362 -1.7406 -1.7406 0.9831 0.9831 1.0021 1.0021 1.2980 1.2980 1.4564 1.4564 1.7239 1.7239 1.9034 1.9034 2.2640 2.2640 2.6903 2.6903 5.9751 5.9751 7.6508 7.6508 8.3628 8.3628 8.8458 8.8458 k = 0.5000 0.5000 0.1786 ( 15660 PWs) bands (ev): -16.1241 -16.1241 -10.6557 -10.6557 -10.6072 -10.6072 -10.5977 -10.5977 -4.8830 -4.8830 -4.1116 -4.1116 -4.0061 -4.0061 -3.4548 -3.4548 -3.4275 -3.4275 -2.5192 -2.5192 -2.5180 -2.5180 -2.1377 -2.1377 -1.8170 -1.8170 1.0127 1.0127 1.0838 1.0838 1.3077 1.3077 1.4423 1.4423 1.7518 1.7518 1.9351 1.9351 2.2672 2.2672 2.6914 2.6914 5.9966 5.9966 7.6091 7.6091 8.3032 8.3032 8.7855 8.7855 k = 0.5000 0.5000 0.1964 ( 15656 PWs) bands (ev): -16.1241 -16.1241 -10.6518 -10.6518 -10.6068 -10.6068 -10.5974 -10.5974 -4.8851 -4.8851 -4.1122 -4.1122 -4.0132 -4.0132 -3.4572 -3.4572 -3.4323 -3.4323 -2.5196 -2.5196 -2.5171 -2.5171 -2.1394 -2.1394 -1.8915 -1.8915 1.0239 1.0239 1.1551 1.1551 1.3487 1.3487 1.4294 1.4294 1.7799 1.7799 1.9667 1.9667 2.2710 2.2710 2.6926 2.6926 6.0209 6.0209 7.5655 7.5655 8.2424 8.2424 8.7224 8.7224 k = 0.5000 0.5000 0.2143 ( 15656 PWs) bands (ev): -16.1240 -16.1240 -10.6477 -10.6477 -10.6064 -10.6064 -10.5972 -10.5972 -4.8873 -4.8873 -4.1128 -4.1128 -4.0207 -4.0207 -3.4597 -3.4597 -3.4373 -3.4373 -2.5201 -2.5201 -2.5163 -2.5163 -2.1411 -2.1411 -1.9634 -1.9634 1.0354 1.0354 1.1849 1.1849 1.4177 1.4177 1.4320 1.4320 1.8080 1.8080 1.9980 1.9980 2.2754 2.2754 2.6939 2.6939 6.0482 6.0482 7.5205 7.5205 8.1810 8.1810 8.6568 8.6568 k = 0.5000 0.5000 0.2321 ( 15660 PWs) bands (ev): -16.1239 -16.1239 -10.6435 -10.6435 -10.6060 -10.6060 -10.5969 -10.5969 -4.8895 -4.8895 -4.1134 -4.1134 -4.0286 -4.0286 -3.4623 -3.4623 -3.4423 -3.4423 -2.5206 -2.5206 -2.5154 -2.5154 -2.1429 -2.1429 -2.0321 -2.0321 1.0470 1.0470 1.1918 1.1918 1.4073 1.4073 1.5375 1.5375 1.8362 1.8362 2.0289 2.0289 2.2806 2.2806 2.6954 2.6954 6.0786 6.0786 7.4746 7.4746 8.1199 8.1199 8.5890 8.5890 k = 0.5000 0.5000 0.2500 ( 15644 PWs) bands (ev): -16.1238 -16.1238 -10.6393 -10.6393 -10.6056 -10.6056 -10.5965 -10.5965 -4.8918 -4.8918 -4.1140 -4.1140 -4.0369 -4.0369 -3.4649 -3.4649 -3.4474 -3.4474 -2.5211 -2.5211 -2.5145 -2.5145 -2.1446 -2.1446 -2.0972 -2.0972 1.0587 1.0587 1.1908 1.1908 1.3980 1.3980 1.6483 1.6483 1.8647 1.8647 2.0591 2.0591 2.2867 2.2867 2.6969 2.6969 6.1122 6.1122 7.4285 7.4285 8.0598 8.0598 8.5191 8.5191 k = 0.5000 0.5000 0.2679 ( 15644 PWs) bands (ev): -16.1237 -16.1237 -10.6351 -10.6351 -10.6051 -10.6051 -10.5962 -10.5962 -4.8940 -4.8940 -4.1146 -4.1146 -4.0453 -4.0453 -3.4677 -3.4677 -3.4524 -3.4524 -2.5217 -2.5217 -2.5137 -2.5137 -2.1584 -2.1584 -2.1464 -2.1464 1.0702 1.0702 1.1871 1.1871 1.3899 1.3899 1.7561 1.7561 1.8950 1.8950 2.0884 2.0884 2.2943 2.2943 2.6985 2.6985 6.1494 6.1494 7.3827 7.3827 8.0011 8.0011 8.4473 8.4473 k = 0.5000 0.5000 0.2857 ( 15652 PWs) bands (ev): -16.1236 -16.1236 -10.6310 -10.6310 -10.6046 -10.6046 -10.5959 -10.5959 -4.8962 -4.8962 -4.1152 -4.1152 -4.0538 -4.0538 -3.4704 -3.4704 -3.4574 -3.4574 -2.5223 -2.5223 -2.5129 -2.5129 -2.2154 -2.2154 -2.1481 -2.1481 1.0813 1.0813 1.1824 1.1824 1.3829 1.3829 1.8498 1.8498 1.9346 1.9346 2.1166 2.1166 2.3039 2.3039 2.7003 2.7003 6.1901 6.1901 7.3378 7.3378 7.9446 7.9446 8.3734 8.3734 k = 0.5000 0.5000 0.3036 ( 15632 PWs) bands (ev): -16.1236 -16.1236 -10.6271 -10.6271 -10.6040 -10.6040 -10.5956 -10.5956 -4.8984 -4.8984 -4.1158 -4.1158 -4.0623 -4.0623 -3.4730 -3.4730 -3.4621 -3.4621 -2.5230 -2.5230 -2.5122 -2.5122 -2.2680 -2.2680 -2.1497 -2.1497 1.0919 1.0919 1.1776 1.1776 1.3770 1.3770 1.9074 1.9074 2.0021 2.0021 2.1435 2.1435 2.3169 2.3169 2.7021 2.7021 6.2346 6.2346 7.2943 7.2943 7.8907 7.8907 8.2976 8.2976 k = 0.5000 0.5000 0.3214 ( 15616 PWs) bands (ev): -16.1235 -16.1235 -10.6234 -10.6234 -10.6033 -10.6033 -10.5954 -10.5954 -4.9005 -4.9005 -4.1164 -4.1164 -4.0706 -4.0706 -3.4757 -3.4757 -3.4667 -3.4667 -2.5239 -2.5239 -2.5115 -2.5115 -2.3160 -2.3160 -2.1513 -2.1513 1.1018 1.1018 1.1729 1.1729 1.3722 1.3722 1.9386 1.9386 2.0839 2.0839 2.1688 2.1688 2.3357 2.3357 2.7039 2.7039 6.2829 6.2829 7.2525 7.2525 7.8398 7.8398 8.2200 8.2200 k = 0.5000 0.5000 0.3393 ( 15580 PWs) bands (ev): -16.1234 -16.1234 -10.6200 -10.6200 -10.6025 -10.6025 -10.5951 -10.5951 -4.9025 -4.9025 -4.1169 -4.1169 -4.0787 -4.0787 -3.4782 -3.4782 -3.4709 -3.4709 -2.5250 -2.5250 -2.5108 -2.5108 -2.3592 -2.3592 -2.1528 -2.1528 1.1109 1.1109 1.1685 1.1685 1.3683 1.3683 1.9615 1.9615 2.1559 2.1559 2.1925 2.1925 2.3648 2.3648 2.7058 2.7058 6.3348 6.3348 7.2131 7.2131 7.7924 7.7924 8.1407 8.1407 k = 0.5000 0.5000 0.3571 ( 15628 PWs) bands (ev): -16.1233 -16.1233 -10.6171 -10.6171 -10.6015 -10.6015 -10.5948 -10.5948 -4.9043 -4.9043 -4.1175 -4.1175 -4.0864 -4.0864 -3.4806 -3.4806 -3.4749 -3.4749 -2.5264 -2.5264 -2.5103 -2.5103 -2.3974 -2.3974 -2.1542 -2.1542 1.1192 1.1192 1.1646 1.1646 1.3653 1.3653 1.9806 1.9806 2.2083 2.2083 2.2141 2.2141 2.4081 2.4081 2.7077 2.7077 6.3903 6.3903 7.1763 7.1763 7.7489 7.7489 8.0601 8.0601 k = 0.5000 0.5000 0.3750 ( 15612 PWs) bands (ev): -16.1233 -16.1233 -10.6147 -10.6147 -10.6004 -10.6004 -10.5946 -10.5946 -4.9060 -4.9060 -4.1179 -4.1179 -4.0935 -4.0935 -3.4828 -3.4828 -3.4785 -3.4785 -2.5284 -2.5284 -2.5097 -2.5097 -2.4303 -2.4303 -2.1554 -2.1554 1.1265 1.1265 1.1611 1.1611 1.3631 1.3631 1.9970 1.9970 2.2337 2.2337 2.2415 2.2415 2.4631 2.4631 2.7096 2.7096 6.4488 6.4488 7.1424 7.1424 7.7097 7.7097 7.9789 7.9789 k = 0.5000 0.5000 0.3929 ( 15600 PWs) bands (ev): -16.1232 -16.1232 -10.6127 -10.6127 -10.5991 -10.5991 -10.5944 -10.5944 -4.9075 -4.9075 -4.1184 -4.1184 -4.1000 -4.1000 -3.4848 -3.4848 -3.4817 -3.4817 -2.5314 -2.5314 -2.5093 -2.5093 -2.4576 -2.4576 -2.1565 -2.1565 1.1328 1.1328 1.1581 1.1581 1.3615 1.3615 2.0108 2.0108 2.2509 2.2509 2.2621 2.2621 2.5218 2.5218 2.7113 2.7113 6.5097 6.5097 7.1119 7.1119 7.6750 7.6750 7.8981 7.8981 k = 0.5000 0.5000 0.4107 ( 15592 PWs) bands (ev): -16.1232 -16.1232 -10.6113 -10.6113 -10.5978 -10.5978 -10.5942 -10.5942 -4.9088 -4.9088 -4.1187 -4.1187 -4.1058 -4.1058 -3.4866 -3.4866 -3.4844 -3.4844 -2.5361 -2.5361 -2.5089 -2.5089 -2.4784 -2.4784 -2.1575 -2.1575 1.1381 1.1381 1.1555 1.1555 1.3605 1.3605 2.0223 2.0223 2.2658 2.2658 2.2757 2.2757 2.5773 2.5773 2.7130 2.7130 6.5717 6.5717 7.0847 7.0847 7.6452 7.6452 7.8193 7.8193 k = 0.5000 0.5000 0.4286 ( 15560 PWs) bands (ev): -16.1231 -16.1231 -10.6103 -10.6103 -10.5965 -10.5965 -10.5941 -10.5941 -4.9099 -4.9099 -4.1191 -4.1191 -4.1106 -4.1106 -3.4881 -3.4881 -3.4867 -3.4867 -2.5428 -2.5428 -2.5086 -2.5086 -2.4926 -2.4926 -2.1583 -2.1583 1.1423 1.1423 1.1534 1.1534 1.3599 1.3599 2.0316 2.0316 2.2781 2.2781 2.2852 2.2852 2.6258 2.6258 2.7144 2.7144 6.6330 6.6330 7.0610 7.0610 7.6204 7.6204 7.7449 7.7449 k = 0.5000 0.5000 0.4464 ( 15540 PWs) bands (ev): -16.1231 -16.1231 -10.6095 -10.6095 -10.5954 -10.5954 -10.5940 -10.5940 -4.9107 -4.9107 -4.1193 -4.1193 -4.1145 -4.1145 -3.4893 -3.4893 -3.4885 -3.4885 -2.5507 -2.5507 -2.5083 -2.5083 -2.5009 -2.5009 -2.1589 -2.1589 1.1456 1.1456 1.1518 1.1518 1.3596 1.3596 2.0388 2.0388 2.2877 2.2877 2.2920 2.2920 2.6650 2.6650 2.7156 2.7156 6.6904 6.6904 7.0408 7.0408 7.6010 7.6010 7.6784 7.6784 k = 0.5000 0.5000 0.4643 ( 15540 PWs) bands (ev): -16.1231 -16.1231 -10.6091 -10.6091 -10.5945 -10.5945 -10.5939 -10.5939 -4.9113 -4.9113 -4.1195 -4.1195 -4.1173 -4.1173 -3.4902 -3.4902 -3.4898 -3.4898 -2.5579 -2.5579 -2.5082 -2.5082 -2.5053 -2.5053 -2.1593 -2.1593 1.1479 1.1479 1.1507 1.1507 1.3595 1.3595 2.0438 2.0438 2.2947 2.2947 2.2967 2.2967 2.6938 2.6938 2.7164 2.7164 6.7397 6.7397 7.0243 7.0243 7.5869 7.5869 7.6243 7.6243 k = 0.5000 0.5000 0.4821 ( 15552 PWs) bands (ev): -16.1230 -16.1230 -10.6088 -10.6088 -10.5940 -10.5940 -10.5938 -10.5938 -4.9117 -4.9117 -4.1196 -4.1196 -4.1191 -4.1191 -3.4907 -3.4907 -3.4906 -3.4906 -2.5627 -2.5627 -2.5080 -2.5080 -2.5074 -2.5074 -2.1596 -2.1596 1.1493 1.1493 1.1500 1.1500 1.3595 1.3595 2.0468 2.0468 2.2989 2.2989 2.2994 2.2994 2.7113 2.7113 2.7170 2.7170 6.7744 6.7744 7.0127 7.0127 7.5785 7.5785 7.5884 7.5884 k = 0.5000 0.5000 0.5000 ( 15624 PWs) bands (ev): -16.1230 -16.1230 -10.6087 -10.6087 -10.5938 -10.5938 -10.5938 -10.5938 -4.9119 -4.9119 -4.1196 -4.1196 -4.1196 -4.1196 -3.4909 -3.4909 -3.4909 -3.4909 -2.5644 -2.5644 -2.5080 -2.5080 -2.5080 -2.5080 -2.1597 -2.1597 1.1497 1.1497 1.1497 1.1497 1.3595 1.3595 2.0478 2.0478 2.3003 2.3003 2.3003 2.3003 2.7172 2.7172 2.7172 2.7172 6.7871 6.7871 7.0083 7.0083 7.5757 7.5757 7.5757 7.5757 Writing output data file CsHgBr3.save init_run : 0.56s CPU 1.11s WALL ( 1 calls) electrons : 256.30s CPU 259.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.30s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 256.29s CPU 259.70s 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 : 0.15s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.16s WALL ( 216 calls) cegterg : 238.45s CPU 240.11s WALL ( 405 calls) Called by sum_band: Called by *egterg: h_psi : 159.16s CPU 160.40s WALL ( 6714 calls) s_psi : 6.67s CPU 6.72s WALL ( 6714 calls) g_psi : 0.66s CPU 0.71s WALL ( 6093 calls) cdiaghg : 41.61s CPU 42.13s WALL ( 6309 calls) cegterg:over : 14.66s CPU 14.65s WALL ( 6093 calls) cegterg:upda : 15.37s CPU 15.43s WALL ( 6093 calls) cegterg:last : 7.36s CPU 7.39s WALL ( 1063 calls) cdiaghg:chol : 2.52s CPU 2.46s WALL ( 6309 calls) cdiaghg:inve : 1.51s CPU 1.60s WALL ( 6309 calls) cdiaghg:para : 2.50s CPU 2.49s WALL ( 12618 calls) Called by h_psi: h_psi:vloc : 140.29s CPU 141.43s WALL ( 6714 calls) h_psi:vnl : 18.15s CPU 18.28s WALL ( 6714 calls) add_vuspsi : 9.80s CPU 9.80s WALL ( 6714 calls) General routines calbec : 8.33s CPU 8.45s WALL ( 6714 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 132.30s CPU 133.54s WALL ( 630084 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.25s CPU 0.46s WALL ( 432 calls) Parallel routines fft_scatter : 41.90s CPU 42.23s WALL ( 630107 calls) PWSCF : 4m42.45s CPU 5m11.20s WALL This run was terminated on: 16: 2:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=