Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:51:16 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: ./CsCaBr3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 82 22 3339 3339 492 Max 84 84 24 3342 3342 497 Sum 2957 2957 829 120281 120281 17773 bravais-lattice index = 14 lattice parameter (alat) = 10.7525 a.u. unit-cell volume = 1243.1780 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.752541 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 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 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= 218 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0045872 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0045872 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0045872 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0045872 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0045872 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0045872 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0045872 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045872 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0045872 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0045872 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0045872 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0045872 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0045872 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0045872 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0045872 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045872 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0045872 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0045872 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0045872 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0045872 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0045872 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0045872 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0045872 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045872 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0045872 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0045872 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0045872 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045872 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045872 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0045872 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0045872 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0045872 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0045872 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0045872 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0045872 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0045872 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0045872 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0045872 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0045872 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0045872 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0045872 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0045872 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0045872 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0045872 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045872 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0045872 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0045872 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0045872 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0045872 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0045872 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0045872 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0045872 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0045872 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0045872 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0045872 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0045872 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045872 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045872 k( 60) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045872 k( 61) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045872 k( 62) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045872 k( 63) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045872 k( 64) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045872 k( 65) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045872 k( 66) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045872 k( 67) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045872 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045872 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045872 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045872 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045872 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045872 k( 73) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045872 k( 74) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045872 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045872 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045872 k( 77) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045872 k( 78) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045872 k( 79) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045872 k( 80) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045872 k( 81) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045872 k( 82) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045872 k( 83) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045872 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045872 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045872 k( 86) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045872 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045872 k( 88) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045872 k( 89) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045872 k( 90) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045872 k( 91) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045872 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045872 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045872 k( 94) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045872 k( 95) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045872 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045872 k( 97) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045872 k( 98) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045872 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 101) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0045872 k( 102) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0045872 k( 103) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0045872 k( 104) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0045872 k( 105) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0045872 k( 106) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0045872 k( 107) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0045872 k( 108) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0045872 k( 109) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0045872 k( 110) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0045872 k( 111) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0045872 k( 112) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0045872 k( 113) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0045872 k( 114) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0045872 k( 115) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0045872 k( 116) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0045872 k( 117) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0045872 k( 118) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0045872 k( 119) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0045872 k( 120) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0045872 k( 121) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0045872 k( 122) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0045872 k( 123) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0045872 k( 124) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0045872 k( 125) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0045872 k( 126) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0045872 k( 127) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0045872 k( 128) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0045872 k( 129) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0045872 k( 130) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0045872 k( 131) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0045872 k( 132) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0045872 k( 133) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0045872 k( 134) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0045872 k( 135) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0045872 k( 136) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0045872 k( 137) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0045872 k( 138) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0045872 k( 139) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0045872 k( 140) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0045872 k( 141) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0045872 k( 142) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0045872 k( 143) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0045872 k( 144) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0045872 k( 145) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0045872 k( 146) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0045872 k( 147) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0045872 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 k( 150) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045872 k( 151) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045872 k( 152) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045872 k( 153) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045872 k( 154) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045872 k( 155) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045872 k( 156) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045872 k( 157) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045872 k( 158) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045872 k( 159) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045872 k( 160) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045872 k( 161) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045872 k( 162) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045872 k( 163) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045872 k( 164) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045872 k( 165) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045872 k( 166) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045872 k( 167) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045872 k( 168) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045872 k( 169) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045872 k( 170) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045872 k( 171) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045872 k( 172) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045872 k( 173) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045872 k( 174) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045872 k( 175) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045872 k( 176) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045872 k( 177) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045872 k( 178) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045872 k( 179) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045872 k( 180) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045872 k( 181) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045872 k( 182) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045872 k( 183) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045872 k( 184) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045872 k( 185) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045872 k( 186) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045872 k( 187) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045872 k( 188) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045872 k( 189) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045872 k( 190) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045872 k( 191) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045872 k( 192) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045872 k( 193) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045872 k( 194) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045872 k( 195) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045872 k( 196) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045872 k( 197) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045872 k( 198) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045872 k( 199) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045872 k( 200) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045872 k( 201) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045872 k( 202) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045872 k( 203) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045872 k( 204) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045872 k( 205) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045872 k( 206) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045872 k( 207) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045872 k( 208) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045872 k( 209) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045872 k( 210) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045872 k( 211) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045872 k( 212) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045872 k( 213) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045872 k( 214) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045872 k( 215) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045872 k( 216) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045872 k( 217) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045872 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0045872 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0045872 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0045872 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0045872 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0045872 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0045872 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0045872 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0045872 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0045872 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0045872 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0045872 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0045872 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0045872 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0045872 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0045872 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0045872 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0045872 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0045872 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0045872 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0045872 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0045872 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0045872 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0045872 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0045872 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0045872 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0045872 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0045872 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045872 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045872 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0045872 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0045872 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0045872 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0045872 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0045872 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0045872 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0045872 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0045872 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0045872 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0045872 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0045872 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0045872 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0045872 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0045872 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0045872 k( 46) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0045872 k( 47) = ( 0.3035714 0.5000000 0.0000000), wk = 0.0045872 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0045872 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0045872 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0045872 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0045872 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0045872 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0045872 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0045872 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0045872 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0045872 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0045872 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045872 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045872 k( 60) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045872 k( 61) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045872 k( 62) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045872 k( 63) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045872 k( 64) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045872 k( 65) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045872 k( 66) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045872 k( 67) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045872 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045872 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045872 k( 70) = ( 0.3625000 0.3625000 0.0000000), wk = 0.0045872 k( 71) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0045872 k( 72) = ( 0.3375000 0.3375000 0.0000000), wk = 0.0045872 k( 73) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045872 k( 74) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045872 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045872 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045872 k( 77) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045872 k( 78) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045872 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045872 k( 80) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045872 k( 81) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045872 k( 82) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045872 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045872 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045872 k( 85) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0045872 k( 86) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045872 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045872 k( 88) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045872 k( 89) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045872 k( 90) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045872 k( 91) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045872 k( 92) = ( 0.0875000 0.0875000 0.0000000), wk = 0.0045872 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045872 k( 94) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045872 k( 95) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045872 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045872 k( 97) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045872 k( 98) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045872 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045872 k( 101) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0045872 k( 102) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0045872 k( 103) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0045872 k( 104) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0045872 k( 105) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0045872 k( 106) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0045872 k( 107) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0045872 k( 108) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0045872 k( 109) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0045872 k( 110) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0045872 k( 111) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0045872 k( 112) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0045872 k( 113) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0045872 k( 114) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0045872 k( 115) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0045872 k( 116) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0045872 k( 117) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0045872 k( 118) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0045872 k( 119) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0045872 k( 120) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0045872 k( 121) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0045872 k( 122) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0045872 k( 123) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0045872 k( 124) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0045872 k( 125) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0045872 k( 126) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0045872 k( 127) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0045872 k( 128) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0045872 k( 129) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0045872 k( 130) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0045872 k( 131) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0045872 k( 132) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0045872 k( 133) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0045872 k( 134) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0045872 k( 135) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0045872 k( 136) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0045872 k( 137) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0045872 k( 138) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0045872 k( 139) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0045872 k( 140) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0045872 k( 141) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0045872 k( 142) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0045872 k( 143) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0045872 k( 144) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0045872 k( 145) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0045872 k( 146) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0045872 k( 147) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0045872 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 k( 150) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045872 k( 151) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045872 k( 152) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045872 k( 153) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045872 k( 154) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045872 k( 155) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045872 k( 156) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045872 k( 157) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045872 k( 158) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045872 k( 159) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045872 k( 160) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045872 k( 161) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045872 k( 162) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045872 k( 163) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045872 k( 164) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045872 k( 165) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045872 k( 166) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045872 k( 167) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045872 k( 168) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045872 k( 169) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045872 k( 170) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045872 k( 171) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045872 k( 172) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045872 k( 173) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045872 k( 174) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045872 k( 175) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045872 k( 176) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045872 k( 177) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045872 k( 178) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045872 k( 179) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045872 k( 180) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045872 k( 181) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045872 k( 182) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045872 k( 183) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045872 k( 184) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045872 k( 185) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045872 k( 186) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045872 k( 187) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045872 k( 188) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045872 k( 189) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045872 k( 190) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045872 k( 191) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045872 k( 192) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045872 k( 193) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045872 k( 194) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045872 k( 195) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045872 k( 196) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045872 k( 197) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045872 k( 198) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045872 k( 199) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045872 k( 200) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045872 k( 201) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045872 k( 202) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045872 k( 203) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045872 k( 204) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045872 k( 205) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045872 k( 206) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045872 k( 207) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045872 k( 208) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045872 k( 209) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045872 k( 210) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045872 k( 211) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045872 k( 212) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045872 k( 213) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045872 k( 214) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045872 k( 215) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045872 k( 216) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045872 k( 217) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045872 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045872 Dense grid: 120281 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 864, 48) NL pseudopotentials 0.91 Mb ( 432, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3342) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 864, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 138, 2, 48) The potential is recalculated from file : ./CsCaBr3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.1 secs Computing kpt #: 2 total cpu time spent up to now is 6.4 secs Computing kpt #: 3 total cpu time spent up to now is 7.6 secs Computing kpt #: 4 total cpu time spent up to now is 8.8 secs Computing kpt #: 5 total cpu time spent up to now is 10.0 secs Computing kpt #: 6 total cpu time spent up to now is 11.3 secs Computing kpt #: 7 total cpu time spent up to now is 12.6 secs Computing kpt #: 8 total cpu time spent up to now is 13.8 secs Computing kpt #: 9 total cpu time spent up to now is 15.0 secs Computing kpt #: 10 total cpu time spent up to now is 16.2 secs Computing kpt #: 11 total cpu time spent up to now is 17.5 secs Computing kpt #: 12 total cpu time spent up to now is 18.7 secs Computing kpt #: 13 total cpu time spent up to now is 19.9 secs Computing kpt #: 14 total cpu time spent up to now is 21.2 secs Computing kpt #: 15 total cpu time spent up to now is 22.4 secs Computing kpt #: 16 total cpu time spent up to now is 23.6 secs Computing kpt #: 17 total cpu time spent up to now is 24.9 secs Computing kpt #: 18 total cpu time spent up to now is 26.1 secs Computing kpt #: 19 total cpu time spent up to now is 27.4 secs Computing kpt #: 20 total cpu time spent up to now is 28.6 secs Computing kpt #: 21 total cpu time spent up to now is 29.9 secs Computing kpt #: 22 total cpu time spent up to now is 31.1 secs Computing kpt #: 23 total cpu time spent up to now is 32.3 secs Computing kpt #: 24 total cpu time spent up to now is 33.5 secs Computing kpt #: 25 total cpu time spent up to now is 34.8 secs Computing kpt #: 26 total cpu time spent up to now is 36.1 secs Computing kpt #: 27 total cpu time spent up to now is 37.3 secs Computing kpt #: 28 total cpu time spent up to now is 38.6 secs Computing kpt #: 29 total cpu time spent up to now is 39.8 secs Computing kpt #: 30 total cpu time spent up to now is 41.1 secs Computing kpt #: 31 total cpu time spent up to now is 42.4 secs Computing kpt #: 32 total cpu time spent up to now is 43.7 secs Computing kpt #: 33 total cpu time spent up to now is 45.0 secs Computing kpt #: 34 total cpu time spent up to now is 46.3 secs Computing kpt #: 35 total cpu time spent up to now is 47.7 secs Computing kpt #: 36 total cpu time spent up to now is 49.0 secs Computing kpt #: 37 total cpu time spent up to now is 50.3 secs Computing kpt #: 38 total cpu time spent up to now is 51.6 secs Computing kpt #: 39 total cpu time spent up to now is 53.0 secs Computing kpt #: 40 total cpu time spent up to now is 54.7 secs Computing kpt #: 41 total cpu time spent up to now is 56.0 secs Computing kpt #: 42 total cpu time spent up to now is 57.3 secs Computing kpt #: 43 total cpu time spent up to now is 58.5 secs Computing kpt #: 44 total cpu time spent up to now is 59.6 secs Computing kpt #: 45 total cpu time spent up to now is 60.6 secs Computing kpt #: 46 total cpu time spent up to now is 61.7 secs Computing kpt #: 47 total cpu time spent up to now is 62.8 secs Computing kpt #: 48 total cpu time spent up to now is 63.9 secs Computing kpt #: 49 total cpu time spent up to now is 64.9 secs Computing kpt #: 50 total cpu time spent up to now is 66.0 secs Computing kpt #: 51 total cpu time spent up to now is 67.1 secs Computing kpt #: 52 total cpu time spent up to now is 68.1 secs Computing kpt #: 53 total cpu time spent up to now is 69.2 secs Computing kpt #: 54 total cpu time spent up to now is 70.3 secs Computing kpt #: 55 total cpu time spent up to now is 71.3 secs Computing kpt #: 56 total cpu time spent up to now is 72.4 secs Computing kpt #: 57 total cpu time spent up to now is 73.4 secs Computing kpt #: 58 total cpu time spent up to now is 74.5 secs Computing kpt #: 59 total cpu time spent up to now is 75.6 secs Computing kpt #: 60 total cpu time spent up to now is 76.6 secs Computing kpt #: 61 total cpu time spent up to now is 77.7 secs Computing kpt #: 62 total cpu time spent up to now is 78.7 secs Computing kpt #: 63 total cpu time spent up to now is 79.8 secs Computing kpt #: 64 total cpu time spent up to now is 80.9 secs Computing kpt #: 65 total cpu time spent up to now is 82.0 secs Computing kpt #: 66 total cpu time spent up to now is 83.1 secs Computing kpt #: 67 total cpu time spent up to now is 84.2 secs Computing kpt #: 68 total cpu time spent up to now is 85.4 secs Computing kpt #: 69 total cpu time spent up to now is 86.5 secs Computing kpt #: 70 total cpu time spent up to now is 87.7 secs Computing kpt #: 71 total cpu time spent up to now is 88.9 secs Computing kpt #: 72 total cpu time spent up to now is 90.1 secs Computing kpt #: 73 total cpu time spent up to now is 91.2 secs Computing kpt #: 74 total cpu time spent up to now is 92.5 secs Computing kpt #: 75 total cpu time spent up to now is 93.7 secs Computing kpt #: 76 total cpu time spent up to now is 94.9 secs Computing kpt #: 77 total cpu time spent up to now is 96.1 secs Computing kpt #: 78 total cpu time spent up to now is 97.3 secs Computing kpt #: 79 total cpu time spent up to now is 98.6 secs Computing kpt #: 80 total cpu time spent up to now is 99.8 secs Computing kpt #: 81 total cpu time spent up to now is 101.1 secs Computing kpt #: 82 total cpu time spent up to now is 102.3 secs Computing kpt #: 83 total cpu time spent up to now is 103.6 secs Computing kpt #: 84 total cpu time spent up to now is 104.9 secs Computing kpt #: 85 total cpu time spent up to now is 106.1 secs Computing kpt #: 86 total cpu time spent up to now is 107.4 secs Computing kpt #: 87 total cpu time spent up to now is 108.6 secs Computing kpt #: 88 total cpu time spent up to now is 109.9 secs Computing kpt #: 89 total cpu time spent up to now is 111.2 secs Computing kpt #: 90 total cpu time spent up to now is 112.5 secs Computing kpt #: 91 total cpu time spent up to now is 113.7 secs Computing kpt #: 92 total cpu time spent up to now is 115.0 secs Computing kpt #: 93 total cpu time spent up to now is 116.2 secs Computing kpt #: 94 total cpu time spent up to now is 117.5 secs Computing kpt #: 95 total cpu time spent up to now is 118.7 secs Computing kpt #: 96 total cpu time spent up to now is 120.0 secs Computing kpt #: 97 total cpu time spent up to now is 121.2 secs Computing kpt #: 98 total cpu time spent up to now is 122.4 secs Computing kpt #: 99 total cpu time spent up to now is 123.5 secs Computing kpt #: 100 total cpu time spent up to now is 124.7 secs Computing kpt #: 101 total cpu time spent up to now is 125.9 secs Computing kpt #: 102 total cpu time spent up to now is 127.1 secs Computing kpt #: 103 total cpu time spent up to now is 128.4 secs Computing kpt #: 104 total cpu time spent up to now is 129.6 secs Computing kpt #: 105 total cpu time spent up to now is 130.9 secs Computing kpt #: 106 total cpu time spent up to now is 132.1 secs Computing kpt #: 107 total cpu time spent up to now is 133.4 secs Computing kpt #: 108 total cpu time spent up to now is 134.7 secs Computing kpt #: 109 total cpu time spent up to now is 135.9 secs Computing kpt #: 110 total cpu time spent up to now is 137.2 secs Computing kpt #: 111 total cpu time spent up to now is 138.4 secs Computing kpt #: 112 total cpu time spent up to now is 139.7 secs Computing kpt #: 113 total cpu time spent up to now is 141.0 secs Computing kpt #: 114 total cpu time spent up to now is 142.2 secs Computing kpt #: 115 total cpu time spent up to now is 143.5 secs Computing kpt #: 116 total cpu time spent up to now is 144.7 secs Computing kpt #: 117 total cpu time spent up to now is 146.0 secs Computing kpt #: 118 total cpu time spent up to now is 147.3 secs Computing kpt #: 119 total cpu time spent up to now is 148.5 secs Computing kpt #: 120 total cpu time spent up to now is 149.8 secs Computing kpt #: 121 total cpu time spent up to now is 151.1 secs Computing kpt #: 122 total cpu time spent up to now is 152.3 secs Computing kpt #: 123 total cpu time spent up to now is 153.6 secs Computing kpt #: 124 total cpu time spent up to now is 154.8 secs Computing kpt #: 125 total cpu time spent up to now is 156.1 secs Computing kpt #: 126 total cpu time spent up to now is 157.3 secs Computing kpt #: 127 total cpu time spent up to now is 158.5 secs Computing kpt #: 128 total cpu time spent up to now is 159.8 secs Computing kpt #: 129 total cpu time spent up to now is 161.2 secs Computing kpt #: 130 total cpu time spent up to now is 162.5 secs Computing kpt #: 131 total cpu time spent up to now is 163.9 secs Computing kpt #: 132 total cpu time spent up to now is 165.3 secs Computing kpt #: 133 total cpu time spent up to now is 166.7 secs Computing kpt #: 134 total cpu time spent up to now is 168.1 secs Computing kpt #: 135 total cpu time spent up to now is 169.5 secs Computing kpt #: 136 total cpu time spent up to now is 171.0 secs Computing kpt #: 137 total cpu time spent up to now is 172.7 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.3 secs Computing kpt #: 139 total cpu time spent up to now is 177.1 secs Computing kpt #: 140 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.6 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.2 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.7 secs Computing kpt #: 143 total cpu time spent up to now is 187.1 secs Computing kpt #: 144 total cpu time spent up to now is 189.1 secs Computing kpt #: 145 total cpu time spent up to now is 190.9 secs Computing kpt #: 146 total cpu time spent up to now is 192.6 secs Computing kpt #: 147 total cpu time spent up to now is 194.3 secs Computing kpt #: 148 total cpu time spent up to now is 196.1 secs Computing kpt #: 149 total cpu time spent up to now is 197.9 secs Computing kpt #: 150 total cpu time spent up to now is 199.6 secs Computing kpt #: 151 total cpu time spent up to now is 201.6 secs Computing kpt #: 152 total cpu time spent up to now is 203.6 secs Computing kpt #: 153 total cpu time spent up to now is 206.0 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.5 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 211.0 secs Computing kpt #: 156 total cpu time spent up to now is 212.7 secs Computing kpt #: 157 total cpu time spent up to now is 214.5 secs Computing kpt #: 158 total cpu time spent up to now is 215.9 secs Computing kpt #: 159 total cpu time spent up to now is 217.3 secs Computing kpt #: 160 total cpu time spent up to now is 218.7 secs Computing kpt #: 161 total cpu time spent up to now is 219.9 secs Computing kpt #: 162 total cpu time spent up to now is 221.2 secs Computing kpt #: 163 total cpu time spent up to now is 222.4 secs Computing kpt #: 164 total cpu time spent up to now is 223.6 secs Computing kpt #: 165 total cpu time spent up to now is 224.8 secs Computing kpt #: 166 total cpu time spent up to now is 226.0 secs Computing kpt #: 167 total cpu time spent up to now is 227.0 secs Computing kpt #: 168 total cpu time spent up to now is 228.2 secs Computing kpt #: 169 total cpu time spent up to now is 229.5 secs Computing kpt #: 170 total cpu time spent up to now is 230.8 secs Computing kpt #: 171 total cpu time spent up to now is 232.1 secs Computing kpt #: 172 total cpu time spent up to now is 233.4 secs Computing kpt #: 173 total cpu time spent up to now is 234.7 secs Computing kpt #: 174 total cpu time spent up to now is 236.2 secs Computing kpt #: 175 total cpu time spent up to now is 237.7 secs Computing kpt #: 176 total cpu time spent up to now is 239.2 secs Computing kpt #: 177 total cpu time spent up to now is 240.8 secs Computing kpt #: 178 total cpu time spent up to now is 242.4 secs Computing kpt #: 179 total cpu time spent up to now is 244.4 secs Computing kpt #: 180 total cpu time spent up to now is 246.3 secs Computing kpt #: 181 total cpu time spent up to now is 248.1 secs Computing kpt #: 182 total cpu time spent up to now is 249.7 secs Computing kpt #: 183 total cpu time spent up to now is 251.2 secs Computing kpt #: 184 total cpu time spent up to now is 252.6 secs Computing kpt #: 185 total cpu time spent up to now is 253.9 secs Computing kpt #: 186 total cpu time spent up to now is 255.2 secs Computing kpt #: 187 total cpu time spent up to now is 256.5 secs Computing kpt #: 188 total cpu time spent up to now is 257.8 secs Computing kpt #: 189 total cpu time spent up to now is 259.1 secs Computing kpt #: 190 total cpu time spent up to now is 260.1 secs Computing kpt #: 191 total cpu time spent up to now is 261.2 secs Computing kpt #: 192 total cpu time spent up to now is 262.3 secs Computing kpt #: 193 total cpu time spent up to now is 263.3 secs Computing kpt #: 194 total cpu time spent up to now is 264.4 secs Computing kpt #: 195 total cpu time spent up to now is 265.5 secs Computing kpt #: 196 total cpu time spent up to now is 266.5 secs Computing kpt #: 197 total cpu time spent up to now is 267.7 secs Computing kpt #: 198 total cpu time spent up to now is 268.8 secs Computing kpt #: 199 total cpu time spent up to now is 269.9 secs Computing kpt #: 200 total cpu time spent up to now is 271.0 secs Computing kpt #: 201 total cpu time spent up to now is 272.1 secs Computing kpt #: 202 total cpu time spent up to now is 273.2 secs Computing kpt #: 203 total cpu time spent up to now is 274.3 secs Computing kpt #: 204 total cpu time spent up to now is 275.4 secs Computing kpt #: 205 total cpu time spent up to now is 276.6 secs Computing kpt #: 206 total cpu time spent up to now is 277.7 secs Computing kpt #: 207 total cpu time spent up to now is 278.9 secs Computing kpt #: 208 total cpu time spent up to now is 280.6 secs Computing kpt #: 209 total cpu time spent up to now is 282.0 secs Computing kpt #: 210 total cpu time spent up to now is 284.3 secs Computing kpt #: 211 total cpu time spent up to now is 286.0 secs Computing kpt #: 212 total cpu time spent up to now is 288.1 secs Computing kpt #: 213 total cpu time spent up to now is 290.2 secs Computing kpt #: 214 total cpu time spent up to now is 292.5 secs Computing kpt #: 215 total cpu time spent up to now is 294.5 secs Computing kpt #: 216 total cpu time spent up to now is 296.5 secs Computing kpt #: 217 total cpu time spent up to now is 298.3 secs Computing kpt #: 218 total cpu time spent up to now is 300.0 secs ethr = 2.50E-08, avg # of iterations = 40.9 total cpu time spent up to now is 300.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 15155 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4733 -17.4733 -17.4733 -17.4733 -15.9925 -15.9925 -10.6132 -10.6132 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3072 -3.3072 -3.3072 -3.3072 0.5908 0.5908 0.5908 0.5908 0.7748 0.7748 1.7988 1.7988 1.7988 1.7988 1.8187 1.8187 1.9979 1.9979 2.3551 2.3551 2.3551 2.3551 7.0013 7.0013 7.1218 7.1218 7.1218 7.1218 7.1313 7.1313 k = 0.0000 0.0179-0.0000 ( 15111 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4734 -17.4734 -17.4733 -17.4733 -15.9924 -15.9924 -10.6129 -10.6129 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3071 -3.3071 -3.3071 -3.3071 0.5904 0.5904 0.5909 0.5909 0.7749 0.7749 1.7980 1.7980 1.7984 1.7984 1.8172 1.8172 1.9972 1.9972 2.3524 2.3524 2.3543 2.3543 7.0058 7.0058 7.1231 7.1231 7.1248 7.1248 7.1337 7.1337 k = 0.0000 0.0357-0.0000 ( 15087 PWs) bands (ev): -36.5596 -36.5596 -17.8488 -17.8488 -17.4735 -17.4735 -17.4733 -17.4733 -15.9924 -15.9924 -10.6120 -10.6120 -10.2876 -10.2876 -10.2875 -10.2875 -4.7463 -4.7463 -3.3069 -3.3069 -3.3068 -3.3068 0.5894 0.5894 0.5913 0.5913 0.7749 0.7749 1.7955 1.7955 1.7970 1.7970 1.8129 1.8129 1.9951 1.9951 2.3444 2.3444 2.3521 2.3521 7.0192 7.0192 7.1258 7.1258 7.1337 7.1337 7.1418 7.1418 k = 0.0000 0.0536-0.0000 ( 15051 PWs) bands (ev): -36.5595 -36.5595 -17.8489 -17.8489 -17.4737 -17.4737 -17.4733 -17.4733 -15.9924 -15.9924 -10.6106 -10.6106 -10.2876 -10.2876 -10.2874 -10.2874 -4.7461 -4.7461 -3.3064 -3.3064 -3.3064 -3.3064 0.5876 0.5876 0.5919 0.5919 0.7751 0.7751 1.7910 1.7910 1.7947 1.7947 1.8060 1.8060 1.9916 1.9916 2.3314 2.3314 2.3484 2.3484 7.0411 7.0411 7.1292 7.1292 7.1486 7.1486 7.1564 7.1564 k = 0.0000 0.0714-0.0000 ( 15051 PWs) bands (ev): -36.5595 -36.5595 -17.8490 -17.8490 -17.4740 -17.4740 -17.4733 -17.4733 -15.9923 -15.9923 -10.6085 -10.6085 -10.2877 -10.2877 -10.2874 -10.2874 -4.7457 -4.7457 -3.3058 -3.3058 -3.3057 -3.3057 0.5850 0.5850 0.5928 0.5928 0.7756 0.7756 1.7836 1.7836 1.7916 1.7916 1.7974 1.7974 1.9867 1.9867 2.3138 2.3138 2.3433 2.3433 7.0713 7.0713 7.1332 7.1332 7.1691 7.1691 7.1773 7.1773 k = 0.0000 0.0893-0.0000 ( 15043 PWs) bands (ev): -36.5595 -36.5595 -17.8492 -17.8492 -17.4743 -17.4743 -17.4733 -17.4733 -15.9922 -15.9922 -10.6060 -10.6060 -10.2878 -10.2878 -10.2873 -10.2873 -4.7453 -4.7453 -3.3051 -3.3051 -3.3049 -3.3049 0.5817 0.5817 0.5939 0.5939 0.7763 0.7763 1.7722 1.7722 1.7876 1.7876 1.7883 1.7883 1.9806 1.9806 2.2922 2.2922 2.3370 2.3370 7.1092 7.1092 7.1382 7.1382 7.1953 7.1953 7.2041 7.2041 k = 0.0000 0.1071-0.0000 ( 15051 PWs) bands (ev): -36.5595 -36.5595 -17.8493 -17.8493 -17.4748 -17.4748 -17.4733 -17.4733 -15.9921 -15.9921 -10.6029 -10.6029 -10.2880 -10.2880 -10.2872 -10.2872 -4.7448 -4.7448 -3.3041 -3.3041 -3.3039 -3.3039 0.5774 0.5774 0.5952 0.5952 0.7775 0.7775 1.7564 1.7564 1.7792 1.7792 1.7829 1.7829 1.9731 1.9731 2.2674 2.2674 2.3295 2.3295 7.1442 7.1442 7.1542 7.1542 7.2269 7.2269 7.2364 7.2364 k = 0.0000 0.1250-0.0000 ( 15075 PWs) bands (ev): -36.5595 -36.5595 -17.8496 -17.8496 -17.4753 -17.4753 -17.4733 -17.4733 -15.9920 -15.9920 -10.5994 -10.5994 -10.2881 -10.2881 -10.2871 -10.2871 -4.7442 -4.7442 -3.3031 -3.3031 -3.3027 -3.3027 0.5723 0.5723 0.5968 0.5968 0.7793 0.7793 1.7370 1.7370 1.7693 1.7693 1.7776 1.7776 1.9645 1.9645 2.2401 2.2401 2.3210 2.3210 7.1510 7.1510 7.2055 7.2055 7.2636 7.2636 7.2741 7.2741 k = 0.0000 0.1429-0.0000 ( 15059 PWs) bands (ev): -36.5595 -36.5595 -17.8498 -17.8498 -17.4758 -17.4758 -17.4733 -17.4733 -15.9918 -15.9918 -10.5954 -10.5954 -10.2883 -10.2883 -10.2869 -10.2869 -4.7435 -4.7435 -3.3019 -3.3019 -3.3014 -3.3014 0.5662 0.5662 0.5985 0.5985 0.7818 0.7818 1.7143 1.7143 1.7583 1.7583 1.7718 1.7718 1.9547 1.9547 2.2112 2.2112 2.3116 2.3116 7.1587 7.1587 7.2624 7.2624 7.3052 7.3052 7.3168 7.3168 k = 0.0000 0.1607-0.0000 ( 15063 PWs) bands (ev): -36.5595 -36.5595 -17.8501 -17.8501 -17.4764 -17.4764 -17.4733 -17.4733 -15.9917 -15.9917 -10.5911 -10.5911 -10.2884 -10.2884 -10.2868 -10.2868 -4.7428 -4.7428 -3.3006 -3.3006 -3.3000 -3.3000 0.5593 0.5593 0.6004 0.6004 0.7850 0.7850 1.6887 1.6887 1.7460 1.7460 1.7655 1.7655 1.9440 1.9440 2.1814 2.1814 2.3015 2.3015 7.1672 7.1672 7.3240 7.3240 7.3513 7.3513 7.3640 7.3640 k = 0.0000 0.1786-0.0000 ( 15067 PWs) bands (ev): -36.5595 -36.5595 -17.8504 -17.8504 -17.4771 -17.4771 -17.4733 -17.4733 -15.9915 -15.9915 -10.5865 -10.5865 -10.2885 -10.2885 -10.2867 -10.2867 -4.7420 -4.7420 -3.2992 -3.2992 -3.2985 -3.2985 0.5516 0.5516 0.6024 0.6024 0.7891 0.7891 1.6606 1.6606 1.7322 1.7322 1.7588 1.7588 1.9323 1.9323 2.1517 2.1517 2.2908 2.2908 7.1764 7.1764 7.3890 7.3890 7.4022 7.4022 7.4155 7.4155 k = 0.0000 0.1964-0.0000 ( 15055 PWs) bands (ev): -36.5595 -36.5595 -17.8507 -17.8507 -17.4777 -17.4777 -17.4732 -17.4732 -15.9913 -15.9913 -10.5817 -10.5817 -10.2887 -10.2887 -10.2865 -10.2865 -4.7412 -4.7412 -3.2977 -3.2977 -3.2969 -3.2969 0.5432 0.5432 0.6046 0.6046 0.7939 0.7939 1.6301 1.6301 1.7171 1.7171 1.7519 1.7519 1.9199 1.9199 2.1226 2.1226 2.2797 2.2797 7.1863 7.1863 7.4520 7.4520 7.4619 7.4619 7.4708 7.4708 k = 0.0000 0.2143-0.0000 ( 15047 PWs) bands (ev): -36.5595 -36.5595 -17.8510 -17.8510 -17.4785 -17.4785 -17.4732 -17.4732 -15.9911 -15.9911 -10.5766 -10.5766 -10.2888 -10.2888 -10.2863 -10.2863 -4.7404 -4.7404 -3.2962 -3.2962 -3.2952 -3.2952 0.5343 0.5343 0.6069 0.6069 0.7996 0.7996 1.5977 1.5977 1.7006 1.7006 1.7450 1.7450 1.9068 1.9068 2.0948 2.0948 2.2684 2.2684 7.1967 7.1967 7.5103 7.5103 7.5294 7.5294 7.5317 7.5317 k = 0.0000 0.2321-0.0000 ( 15031 PWs) bands (ev): -36.5595 -36.5595 -17.8513 -17.8513 -17.4792 -17.4792 -17.4732 -17.4732 -15.9910 -15.9910 -10.5715 -10.5715 -10.2889 -10.2889 -10.2862 -10.2862 -4.7395 -4.7395 -3.2946 -3.2946 -3.2935 -3.2935 0.5250 0.5250 0.6092 0.6092 0.8060 0.8060 1.5638 1.5638 1.6829 1.6829 1.7381 1.7381 1.8932 1.8932 2.0687 2.0687 2.2570 2.2570 7.2076 7.2076 7.5701 7.5701 7.5908 7.5908 7.6041 7.6041 k = 0.0000 0.2500-0.0000 ( 15027 PWs) bands (ev): -36.5595 -36.5595 -17.8516 -17.8516 -17.4799 -17.4799 -17.4732 -17.4732 -15.9908 -15.9908 -10.5663 -10.5663 -10.2890 -10.2890 -10.2860 -10.2860 -4.7386 -4.7386 -3.2930 -3.2930 -3.2917 -3.2917 0.5154 0.5154 0.6116 0.6116 0.8130 0.8130 1.5289 1.5289 1.6640 1.6640 1.7313 1.7313 1.8791 1.8791 2.0446 2.0446 2.2457 2.2457 7.2187 7.2187 7.6319 7.6319 7.6544 7.6544 7.6771 7.6771 k = 0.0000 0.2679-0.0000 ( 15039 PWs) bands (ev): -36.5595 -36.5595 -17.8520 -17.8520 -17.4806 -17.4806 -17.4732 -17.4732 -15.9906 -15.9906 -10.5611 -10.5611 -10.2890 -10.2890 -10.2858 -10.2858 -4.7377 -4.7377 -3.2914 -3.2914 -3.2900 -3.2900 0.5058 0.5058 0.6140 0.6140 0.8206 0.8206 1.4936 1.4936 1.6443 1.6443 1.7248 1.7248 1.8648 1.8648 2.0226 2.0226 2.2346 2.2346 7.2301 7.2301 7.6950 7.6950 7.7196 7.7196 7.7496 7.7496 k = 0.0000 0.2857-0.0000 ( 15043 PWs) bands (ev): -36.5595 -36.5595 -17.8523 -17.8523 -17.4813 -17.4813 -17.4732 -17.4732 -15.9904 -15.9904 -10.5560 -10.5560 -10.2890 -10.2890 -10.2857 -10.2857 -4.7368 -4.7368 -3.2898 -3.2898 -3.2883 -3.2883 0.4962 0.4962 0.6163 0.6163 0.8287 0.8287 1.4583 1.4583 1.6239 1.6239 1.7187 1.7187 1.8504 1.8504 2.0027 2.0027 2.2238 2.2238 7.2415 7.2415 7.7589 7.7589 7.7857 7.7857 7.8206 7.8206 k = 0.0000 0.3036-0.0000 ( 15031 PWs) bands (ev): -36.5595 -36.5595 -17.8526 -17.8526 -17.4820 -17.4820 -17.4732 -17.4732 -15.9902 -15.9902 -10.5511 -10.5511 -10.2890 -10.2890 -10.2855 -10.2855 -4.7360 -4.7360 -3.2882 -3.2882 -3.2866 -3.2866 0.4869 0.4869 0.6187 0.6187 0.8370 0.8370 1.4237 1.4237 1.6032 1.6032 1.7131 1.7131 1.8361 1.8361 1.9850 1.9850 2.2134 2.2134 7.2529 7.2529 7.8229 7.8229 7.8520 7.8520 7.8891 7.8891 k = 0.0000 0.3214-0.0000 ( 15034 PWs) bands (ev): -36.5595 -36.5595 -17.8529 -17.8529 -17.4827 -17.4827 -17.4732 -17.4732 -15.9900 -15.9900 -10.5463 -10.5463 -10.2890 -10.2890 -10.2854 -10.2854 -4.7351 -4.7351 -3.2868 -3.2868 -3.2849 -3.2849 0.4780 0.4780 0.6209 0.6209 0.8455 0.8455 1.3905 1.3905 1.5824 1.5824 1.7082 1.7082 1.8219 1.8219 1.9692 1.9692 2.2036 2.2036 7.2639 7.2639 7.8861 7.8861 7.9176 7.9176 7.9541 7.9541 k = 0.0000 0.3393-0.0000 ( 15022 PWs) bands (ev): -36.5595 -36.5595 -17.8532 -17.8532 -17.4833 -17.4833 -17.4731 -17.4731 -15.9899 -15.9899 -10.5419 -10.5419 -10.2889 -10.2889 -10.2852 -10.2852 -4.7344 -4.7344 -3.2853 -3.2853 -3.2834 -3.2834 0.4696 0.4696 0.6231 0.6231 0.8540 0.8540 1.3590 1.3590 1.5620 1.5620 1.7039 1.7039 1.8080 1.8080 1.9554 1.9554 2.1944 2.1944 7.2746 7.2746 7.9478 7.9478 7.9817 7.9817 8.0145 8.0145 k = 0.0000 0.3571-0.0000 ( 15034 PWs) bands (ev): -36.5595 -36.5595 -17.8535 -17.8535 -17.4839 -17.4839 -17.4731 -17.4731 -15.9897 -15.9897 -10.5377 -10.5377 -10.2889 -10.2889 -10.2851 -10.2851 -4.7336 -4.7336 -3.2840 -3.2840 -3.2820 -3.2820 0.4619 0.4619 0.6251 0.6251 0.8622 0.8622 1.3299 1.3299 1.5421 1.5421 1.7005 1.7005 1.7946 1.7946 1.9434 1.9434 2.1860 2.1860 7.2847 7.2847 8.0069 8.0069 8.0433 8.0433 8.0695 8.0695 k = 0.0000 0.3750-0.0000 ( 15034 PWs) bands (ev): -36.5595 -36.5595 -17.8537 -17.8537 -17.4845 -17.4845 -17.4731 -17.4731 -15.9896 -15.9896 -10.5339 -10.5339 -10.2888 -10.2888 -10.2850 -10.2850 -4.7330 -4.7330 -3.2828 -3.2828 -3.2807 -3.2807 0.4549 0.4549 0.6269 0.6269 0.8700 0.8700 1.3035 1.3035 1.5233 1.5233 1.6979 1.6979 1.7818 1.7818 1.9331 1.9331 2.1784 2.1784 7.2941 7.2941 8.0625 8.0625 8.1015 8.1015 8.1185 8.1185 k = 0.0000 0.3929-0.0000 ( 15034 PWs) bands (ev): -36.5595 -36.5595 -17.8540 -17.8540 -17.4849 -17.4849 -17.4731 -17.4731 -15.9894 -15.9894 -10.5306 -10.5306 -10.2886 -10.2886 -10.2848 -10.2848 -4.7324 -4.7324 -3.2817 -3.2817 -3.2795 -3.2795 0.4486 0.4486 0.6286 0.6286 0.8771 0.8771 1.2802 1.2802 1.5059 1.5059 1.6963 1.6963 1.7697 1.7697 1.9243 1.9243 2.1717 2.1717 7.3027 7.3027 8.1136 8.1136 8.1550 8.1550 8.1609 8.1609 k = 0.0000 0.4107-0.0000 ( 15034 PWs) bands (ev): -36.5595 -36.5595 -17.8542 -17.8542 -17.4854 -17.4854 -17.4731 -17.4731 -15.9893 -15.9893 -10.5277 -10.5277 -10.2885 -10.2885 -10.2847 -10.2847 -4.7319 -4.7319 -3.2808 -3.2808 -3.2785 -3.2785 0.4433 0.4433 0.6300 0.6300 0.8834 0.8834 1.2604 1.2604 1.4903 1.4903 1.6957 1.6957 1.7584 1.7584 1.9170 1.9170 2.1659 2.1659 7.3101 7.3101 8.1590 8.1590 8.1965 8.1965 8.2029 8.2029 k = 0.0000 0.4286-0.0000 ( 15018 PWs) bands (ev): -36.5595 -36.5595 -17.8543 -17.8543 -17.4857 -17.4857 -17.4731 -17.4731 -15.9892 -15.9892 -10.5253 -10.5253 -10.2884 -10.2884 -10.2847 -10.2847 -4.7314 -4.7314 -3.2800 -3.2800 -3.2776 -3.2776 0.4389 0.4389 0.6312 0.6312 0.8887 0.8887 1.2442 1.2442 1.4768 1.4768 1.6960 1.6960 1.7482 1.7482 1.9111 1.9111 2.1611 2.1611 7.3165 7.3165 8.1977 8.1977 8.2254 8.2254 8.2439 8.2439 k = 0.0000 0.4464-0.0000 ( 15010 PWs) bands (ev): -36.5595 -36.5595 -17.8545 -17.8545 -17.4860 -17.4860 -17.4731 -17.4731 -15.9892 -15.9892 -10.5233 -10.5233 -10.2883 -10.2883 -10.2846 -10.2846 -4.7311 -4.7311 -3.2794 -3.2794 -3.2769 -3.2769 0.4354 0.4354 0.6322 0.6322 0.8929 0.8929 1.2316 1.2316 1.4658 1.4658 1.6971 1.6971 1.7392 1.7392 1.9065 1.9065 2.1573 2.1573 7.3215 7.3215 8.2285 8.2285 8.2479 8.2479 8.2771 8.2771 k = 0.0000 0.4643-0.0000 ( 14994 PWs) bands (ev): -36.5595 -36.5595 -17.8545 -17.8545 -17.4862 -17.4862 -17.4731 -17.4731 -15.9891 -15.9891 -10.5220 -10.5220 -10.2883 -10.2883 -10.2846 -10.2846 -4.7308 -4.7308 -3.2789 -3.2789 -3.2764 -3.2764 0.4329 0.4329 0.6329 0.6329 0.8959 0.8959 1.2227 1.2227 1.4577 1.4577 1.6990 1.6990 1.7317 1.7317 1.9033 1.9033 2.1546 2.1546 7.3252 7.3252 8.2504 8.2504 8.2645 8.2645 8.3016 8.3016 k = 0.0000 0.4821-0.0000 ( 14974 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5211 -10.5211 -10.2882 -10.2882 -10.2845 -10.2845 -4.7307 -4.7307 -3.2786 -3.2786 -3.2761 -3.2761 0.4314 0.4314 0.6333 0.6333 0.8978 0.8978 1.2174 1.2174 1.4527 1.4527 1.7009 1.7009 1.7263 1.7263 1.9014 1.9014 2.1529 2.1529 7.3275 7.3275 8.2629 8.2629 8.2752 8.2752 8.3166 8.3166 k = 0.0000 0.5000-0.0000 ( 15006 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5209 -10.5209 -10.2882 -10.2882 -10.2845 -10.2845 -4.7306 -4.7306 -3.2785 -3.2785 -3.2760 -3.2760 0.4309 0.4309 0.6334 0.6334 0.8984 0.8984 1.2156 1.2156 1.4511 1.4511 1.7018 1.7018 1.7243 1.7243 1.9008 1.9008 2.1524 2.1524 7.3282 7.3282 8.2669 8.2669 8.2791 8.2791 8.3216 8.3216 k = 0.0000 0.5000-0.0000 ( 15006 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5209 -10.5209 -10.2882 -10.2882 -10.2845 -10.2845 -4.7306 -4.7306 -3.2785 -3.2785 -3.2760 -3.2760 0.4309 0.4309 0.6334 0.6334 0.8984 0.8984 1.2156 1.2156 1.4511 1.4511 1.7018 1.7018 1.7243 1.7243 1.9008 1.9008 2.1524 2.1524 7.3282 7.3282 8.2669 8.2669 8.2791 8.2791 8.3216 8.3216 k = 0.0179 0.5000-0.0000 ( 14968 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5205 -10.5205 -10.2882 -10.2882 -10.2845 -10.2845 -4.7307 -4.7307 -3.2786 -3.2786 -3.2762 -3.2762 0.4286 0.4286 0.6348 0.6348 0.8989 0.8989 1.2123 1.2123 1.4516 1.4516 1.6894 1.6894 1.7391 1.7391 1.9002 1.9002 2.1508 2.1508 7.3309 7.3309 8.2684 8.2684 8.2810 8.2810 8.3215 8.3215 k = 0.0357 0.5000-0.0000 ( 14976 PWs) bands (ev): -36.5595 -36.5595 -17.8547 -17.8547 -17.4864 -17.4864 -17.4732 -17.4732 -15.9890 -15.9890 -10.5194 -10.5194 -10.2883 -10.2883 -10.2845 -10.2845 -4.7308 -4.7308 -3.2787 -3.2787 -3.2765 -3.2765 0.4218 0.4218 0.6388 0.6388 0.9003 0.9003 1.2027 1.2027 1.4533 1.4533 1.6722 1.6722 1.7631 1.7631 1.8989 1.8989 2.1463 2.1463 7.3388 7.3388 8.2709 8.2709 8.2886 8.2886 8.3214 8.3214 k = 0.0536 0.5000-0.0000 ( 14984 PWs) bands (ev): -36.5595 -36.5595 -17.8548 -17.8548 -17.4864 -17.4864 -17.4734 -17.4734 -15.9890 -15.9890 -10.5177 -10.5177 -10.2883 -10.2883 -10.2845 -10.2845 -4.7310 -4.7310 -3.2791 -3.2791 -3.2769 -3.2769 0.4110 0.4110 0.6449 0.6449 0.9025 0.9025 1.1877 1.1877 1.4558 1.4558 1.6565 1.6565 1.7884 1.7884 1.8978 1.8978 2.1388 2.1388 7.3521 7.3521 8.2726 8.2726 8.3021 8.3021 8.3213 8.3213 k = 0.0714 0.5000-0.0000 ( 14996 PWs) bands (ev): -36.5595 -36.5595 -17.8549 -17.8549 -17.4865 -17.4865 -17.4736 -17.4736 -15.9890 -15.9890 -10.5153 -10.5153 -10.2884 -10.2884 -10.2845 -10.2845 -4.7313 -4.7313 -3.2798 -3.2798 -3.2773 -3.2773 0.3969 0.3969 0.6526 0.6526 0.9053 0.9053 1.1686 1.1686 1.4589 1.4589 1.6426 1.6426 1.8118 1.8118 1.8992 1.8992 2.1285 2.1285 7.3704 7.3704 8.2741 8.2741 8.3184 8.3184 8.3220 8.3220 k = 0.0893 0.5000-0.0000 ( 14996 PWs) bands (ev): -36.5595 -36.5595 -17.8550 -17.8550 -17.4866 -17.4866 -17.4738 -17.4738 -15.9889 -15.9889 -10.5122 -10.5122 -10.2886 -10.2886 -10.2845 -10.2845 -4.7317 -4.7317 -3.2809 -3.2809 -3.2776 -3.2776 0.3801 0.3801 0.6614 0.6614 0.9083 0.9083 1.1467 1.1467 1.4622 1.4622 1.6301 1.6301 1.8276 1.8276 1.9082 1.9082 2.1158 2.1158 7.3937 7.3937 8.2760 8.2760 8.3222 8.3222 8.3354 8.3354 k = 0.1071 0.5000-0.0000 ( 14996 PWs) bands (ev): -36.5595 -36.5595 -17.8552 -17.8552 -17.4867 -17.4867 -17.4741 -17.4741 -15.9888 -15.9888 -10.5085 -10.5085 -10.2887 -10.2887 -10.2846 -10.2846 -4.7322 -4.7322 -3.2824 -3.2824 -3.2777 -3.2777 0.3609 0.3609 0.6708 0.6708 0.9109 0.9109 1.1237 1.1237 1.4657 1.4657 1.6187 1.6187 1.8322 1.8322 1.9281 1.9281 2.1009 2.1009 7.4217 7.4217 8.2786 8.2786 8.3240 8.3240 8.3496 8.3496 k = 0.1250 0.5000-0.0000 ( 15008 PWs) bands (ev): -36.5595 -36.5595 -17.8554 -17.8554 -17.4869 -17.4869 -17.4745 -17.4745 -15.9887 -15.9887 -10.5042 -10.5042 -10.2889 -10.2889 -10.2846 -10.2846 -4.7327 -4.7327 -3.2842 -3.2842 -3.2777 -3.2777 0.3400 0.3400 0.6804 0.6804 0.9126 0.9126 1.1009 1.1009 1.4691 1.4691 1.6082 1.6082 1.8283 1.8283 1.9552 1.9552 2.0847 2.0847 7.4542 7.4542 8.2820 8.2820 8.3271 8.3271 8.3608 8.3608 k = 0.1429 0.5000-0.0000 ( 15008 PWs) bands (ev): -36.5595 -36.5595 -17.8557 -17.8557 -17.4871 -17.4871 -17.4748 -17.4748 -15.9886 -15.9886 -10.4995 -10.4995 -10.2891 -10.2891 -10.2847 -10.2847 -4.7333 -4.7333 -3.2863 -3.2863 -3.2777 -3.2777 0.3177 0.3177 0.6900 0.6900 0.9124 0.9124 1.0802 1.0802 1.4724 1.4724 1.5982 1.5982 1.8201 1.8201 1.9838 1.9838 2.0689 2.0689 7.4910 7.4910 8.2859 8.2859 8.3322 8.3322 8.3696 8.3696 k = 0.1607 0.5000-0.0000 ( 15004 PWs) bands (ev): -36.5594 -36.5594 -17.8559 -17.8559 -17.4873 -17.4873 -17.4752 -17.4752 -15.9885 -15.9885 -10.4942 -10.4942 -10.2893 -10.2893 -10.2847 -10.2847 -4.7339 -4.7339 -3.2885 -3.2885 -3.2777 -3.2777 0.2941 0.2941 0.6991 0.6991 0.9095 0.9095 1.0631 1.0631 1.4753 1.4753 1.5885 1.5885 1.8099 1.8099 2.0043 2.0043 2.0611 2.0611 7.5316 7.5316 8.2899 8.2899 8.3400 8.3400 8.3765 8.3765 k = 0.1786 0.5000-0.0000 ( 15022 PWs) bands (ev): -36.5594 -36.5594 -17.8562 -17.8562 -17.4875 -17.4875 -17.4756 -17.4756 -15.9884 -15.9884 -10.4885 -10.4885 -10.2895 -10.2895 -10.2849 -10.2849 -4.7346 -4.7346 -3.2910 -3.2910 -3.2777 -3.2777 0.2697 0.2697 0.7071 0.7071 0.9034 0.9034 1.0509 1.0509 1.4778 1.4778 1.5792 1.5792 1.7987 1.7987 2.0011 2.0011 2.0761 2.0761 7.5758 7.5758 8.2936 8.2936 8.3511 8.3511 8.3822 8.3822 k = 0.1964 0.5000-0.0000 ( 15022 PWs) bands (ev): -36.5594 -36.5594 -17.8565 -17.8565 -17.4878 -17.4878 -17.4760 -17.4760 -15.9883 -15.9883 -10.4825 -10.4825 -10.2897 -10.2897 -10.2850 -10.2850 -4.7353 -4.7353 -3.2935 -3.2935 -3.2777 -3.2777 0.2447 0.2447 0.7133 0.7133 0.8948 0.8948 1.0438 1.0438 1.4798 1.4798 1.5701 1.5701 1.7872 1.7872 1.9829 1.9829 2.1047 2.1047 7.6230 7.6230 8.2969 8.2969 8.3658 8.3658 8.3870 8.3870 k = 0.2143 0.5000-0.0000 ( 15020 PWs) bands (ev): -36.5594 -36.5594 -17.8568 -17.8568 -17.4881 -17.4881 -17.4764 -17.4764 -15.9882 -15.9882 -10.4762 -10.4762 -10.2900 -10.2900 -10.2852 -10.2852 -4.7361 -4.7361 -3.2962 -3.2962 -3.2777 -3.2777 0.2193 0.2193 0.7167 0.7167 0.8856 0.8856 1.0411 1.0411 1.4811 1.4811 1.5612 1.5612 1.7759 1.7759 1.9606 1.9606 2.1362 2.1362 7.6730 7.6730 8.2996 8.2996 8.3840 8.3840 8.3914 8.3914 k = 0.2321 0.5000-0.0000 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8571 -17.8571 -17.4884 -17.4884 -17.4768 -17.4768 -15.9880 -15.9880 -10.4697 -10.4697 -10.2903 -10.2903 -10.2854 -10.2854 -4.7368 -4.7368 -3.2989 -3.2989 -3.2776 -3.2776 0.1938 0.1938 0.7161 0.7161 0.8784 0.8784 1.0415 1.0415 1.4816 1.4816 1.5525 1.5525 1.7649 1.7649 1.9368 1.9368 2.1678 2.1678 7.7250 7.7250 8.3019 8.3019 8.3947 8.3947 8.4064 8.4064 k = 0.2500 0.5000-0.0000 ( 15010 PWs) bands (ev): -36.5594 -36.5594 -17.8574 -17.8574 -17.4888 -17.4888 -17.4772 -17.4772 -15.9879 -15.9879 -10.4630 -10.4630 -10.2905 -10.2905 -10.2856 -10.2856 -4.7376 -4.7376 -3.3017 -3.3017 -3.2775 -3.2775 0.1683 0.1683 0.7108 0.7108 0.8751 0.8751 1.0438 1.0438 1.4812 1.4812 1.5442 1.5442 1.7544 1.7544 1.9127 1.9127 2.1986 2.1986 7.7788 7.7788 8.3040 8.3040 8.3982 8.3982 8.4317 8.4317 k = 0.2679 0.5000-0.0000 ( 15038 PWs) bands (ev): -36.5594 -36.5594 -17.8577 -17.8577 -17.4892 -17.4892 -17.4775 -17.4775 -15.9878 -15.9878 -10.4563 -10.4563 -10.2908 -10.2908 -10.2859 -10.2859 -4.7384 -4.7384 -3.3044 -3.3044 -3.2775 -3.2775 0.1432 0.1432 0.7010 0.7010 0.8765 0.8765 1.0472 1.0472 1.4800 1.4800 1.5362 1.5362 1.7444 1.7444 1.8890 1.8890 2.2281 2.2281 7.8335 7.8335 8.3058 8.3058 8.4013 8.4013 8.4601 8.4601 k = 0.2857 0.5000-0.0000 ( 15026 PWs) bands (ev): -36.5594 -36.5594 -17.8580 -17.8580 -17.4896 -17.4896 -17.4778 -17.4778 -15.9876 -15.9876 -10.4496 -10.4496 -10.2911 -10.2911 -10.2863 -10.2863 -4.7392 -4.7392 -3.3072 -3.3072 -3.2774 -3.2774 0.1187 0.1187 0.6876 0.6876 0.8822 0.8822 1.0509 1.0509 1.4779 1.4779 1.5287 1.5287 1.7346 1.7346 1.8664 1.8664 2.2560 2.2560 7.8887 7.8887 8.3075 8.3075 8.4041 8.4041 8.4913 8.4913 k = 0.3036 0.5000-0.0000 ( 15040 PWs) bands (ev): -36.5594 -36.5594 -17.8583 -17.8583 -17.4900 -17.4900 -17.4781 -17.4781 -15.9875 -15.9875 -10.4430 -10.4430 -10.2914 -10.2914 -10.2867 -10.2867 -4.7399 -4.7399 -3.3098 -3.3098 -3.2773 -3.2773 0.0950 0.0950 0.6722 0.6722 0.8912 0.8912 1.0546 1.0546 1.4750 1.4750 1.5218 1.5218 1.7245 1.7245 1.8455 1.8455 2.2822 2.2822 7.9437 7.9437 8.3091 8.3091 8.4067 8.4067 8.5249 8.5249 k = 0.3214 0.5000-0.0000 ( 15032 PWs) bands (ev): -36.5594 -36.5594 -17.8586 -17.8586 -17.4904 -17.4904 -17.4783 -17.4783 -15.9874 -15.9874 -10.4365 -10.4365 -10.2916 -10.2916 -10.2871 -10.2871 -4.7407 -4.7407 -3.3123 -3.3123 -3.2773 -3.2773 0.0724 0.0724 0.6560 0.6560 0.9025 0.9025 1.0579 1.0579 1.4714 1.4714 1.5156 1.5156 1.7137 1.7137 1.8273 1.8273 2.3065 2.3065 7.9977 7.9977 8.3106 8.3106 8.4090 8.4090 8.5604 8.5604 k = 0.3393 0.5000-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8589 -17.8589 -17.4908 -17.4908 -17.4785 -17.4785 -15.9873 -15.9873 -10.4304 -10.4304 -10.2919 -10.2919 -10.2875 -10.2875 -4.7414 -4.7414 -3.3147 -3.3147 -3.2772 -3.2772 0.0511 0.0511 0.6398 0.6398 0.9154 0.9154 1.0605 1.0605 1.4672 1.4672 1.5103 1.5103 1.7016 1.7016 1.8122 1.8122 2.3288 2.3288 8.0501 8.0501 8.3119 8.3119 8.4112 8.4112 8.5972 8.5972 k = 0.3571 0.5000-0.0000 ( 15038 PWs) bands (ev): -36.5594 -36.5594 -17.8592 -17.8592 -17.4912 -17.4912 -17.4787 -17.4787 -15.9872 -15.9872 -10.4246 -10.4246 -10.2922 -10.2922 -10.2880 -10.2880 -4.7420 -4.7420 -3.3169 -3.3169 -3.2771 -3.2771 0.0314 0.0314 0.6243 0.6243 0.9293 0.9293 1.0624 1.0624 1.4626 1.4626 1.5057 1.5057 1.6882 1.6882 1.8006 1.8006 2.3489 2.3489 8.0999 8.0999 8.3132 8.3132 8.4131 8.4131 8.6345 8.6345 k = 0.3750 0.5000-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8594 -17.8594 -17.4916 -17.4916 -17.4789 -17.4789 -15.9871 -15.9871 -10.4192 -10.4192 -10.2926 -10.2926 -10.2885 -10.2885 -4.7426 -4.7426 -3.3189 -3.3189 -3.2770 -3.2770 0.0135 0.0135 0.6099 0.6099 0.9437 0.9437 1.0632 1.0632 1.4577 1.4577 1.5021 1.5021 1.6738 1.6738 1.7921 1.7921 2.3668 2.3668 8.1465 8.1465 8.3143 8.3143 8.4148 8.4148 8.6716 8.6716 k = 0.3929 0.5000-0.0000 ( 15016 PWs) bands (ev): -36.5594 -36.5594 -17.8596 -17.8596 -17.4919 -17.4919 -17.4790 -17.4790 -15.9870 -15.9870 -10.4143 -10.4143 -10.2929 -10.2929 -10.2889 -10.2889 -4.7431 -4.7431 -3.3207 -3.3207 -3.2770 -3.2770 -0.0025 -0.0025 0.5970 0.5970 0.9582 0.9582 1.0630 1.0630 1.4528 1.4528 1.4995 1.4995 1.6590 1.6590 1.7864 1.7864 2.3824 2.3824 8.1890 8.1890 8.3154 8.3154 8.4163 8.4163 8.7073 8.7073 k = 0.4107 0.5000-0.0000 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8598 -17.8598 -17.4922 -17.4922 -17.4791 -17.4791 -15.9869 -15.9869 -10.4100 -10.4100 -10.2932 -10.2932 -10.2893 -10.2893 -4.7436 -4.7436 -3.3223 -3.3223 -3.2769 -3.2769 -0.0164 -0.0164 0.5859 0.5859 0.9726 0.9726 1.0615 1.0615 1.4482 1.4482 1.4977 1.4977 1.6448 1.6448 1.7825 1.7825 2.3958 2.3958 8.2266 8.2266 8.3163 8.3163 8.4176 8.4176 8.7407 8.7407 k = 0.4286 0.5000-0.0000 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8600 -17.8600 -17.4925 -17.4925 -17.4792 -17.4792 -15.9868 -15.9868 -10.4063 -10.4063 -10.2935 -10.2935 -10.2896 -10.2896 -4.7440 -4.7440 -3.3236 -3.3236 -3.2768 -3.2768 -0.0280 -0.0280 0.5765 0.5765 0.9866 0.9866 1.0588 1.0588 1.4439 1.4439 1.4967 1.4967 1.6319 1.6319 1.7801 1.7801 2.4067 2.4067 8.2586 8.2586 8.3171 8.3171 8.4187 8.4187 8.7704 8.7704 k = 0.4464 0.5000-0.0000 ( 15044 PWs) bands (ev): -36.5594 -36.5594 -17.8601 -17.8601 -17.4927 -17.4927 -17.4793 -17.4793 -15.9868 -15.9868 -10.4034 -10.4034 -10.2938 -10.2938 -10.2898 -10.2898 -4.7443 -4.7443 -3.3246 -3.3246 -3.2768 -3.2768 -0.0371 -0.0371 0.5691 0.5691 0.9999 0.9999 1.0546 1.0546 1.4403 1.4403 1.4963 1.4963 1.6210 1.6210 1.7786 1.7786 2.4153 2.4153 8.2841 8.2841 8.3177 8.3177 8.4195 8.4195 8.7952 8.7952 k = 0.4643 0.5000-0.0000 ( 15048 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4928 -17.4928 -17.4793 -17.4793 -15.9867 -15.9867 -10.4013 -10.4013 -10.2940 -10.2940 -10.2900 -10.2900 -4.7445 -4.7445 -3.3254 -3.3254 -3.2768 -3.2768 -0.0437 -0.0437 0.5638 0.5638 1.0123 1.0123 1.0490 1.0490 1.4375 1.4375 1.4962 1.4962 1.6127 1.6127 1.7778 1.7778 2.4214 2.4214 8.3026 8.3026 8.3184 8.3184 8.4202 8.4202 8.8139 8.8139 k = 0.4821 0.5000-0.0000 ( 15056 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4929 -17.4929 -17.4793 -17.4793 -15.9867 -15.9867 -10.4000 -10.4000 -10.2941 -10.2941 -10.2901 -10.2901 -4.7446 -4.7446 -3.3258 -3.3258 -3.2767 -3.2767 -0.0477 -0.0477 0.5606 0.5606 1.0235 1.0235 1.0420 1.0420 1.4358 1.4358 1.4964 1.4964 1.6075 1.6075 1.7773 1.7773 2.4251 2.4251 8.3130 8.3130 8.3197 8.3197 8.4206 8.4206 8.8256 8.8256 k = 0.5000 0.5000-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4929 -17.4929 -17.4794 -17.4794 -15.9867 -15.9867 -10.3996 -10.3996 -10.2942 -10.2942 -10.2902 -10.2902 -4.7447 -4.7447 -3.3260 -3.3260 -3.2767 -3.2767 -0.0490 -0.0490 0.5595 0.5595 1.0329 1.0329 1.0339 1.0339 1.4352 1.4352 1.4964 1.4964 1.6058 1.6058 1.7772 1.7772 2.4263 2.4263 8.3155 8.3155 8.3211 8.3211 8.4207 8.4207 8.8295 8.8295 k = 0.5000 0.5000-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4929 -17.4929 -17.4794 -17.4794 -15.9867 -15.9867 -10.3996 -10.3996 -10.2942 -10.2942 -10.2902 -10.2902 -4.7447 -4.7447 -3.3260 -3.3260 -3.2767 -3.2767 -0.0490 -0.0490 0.5595 0.5595 1.0329 1.0329 1.0339 1.0339 1.4352 1.4352 1.4964 1.4964 1.6058 1.6058 1.7772 1.7772 2.4263 2.4263 8.3155 8.3155 8.3211 8.3211 8.4207 8.4207 8.8295 8.8295 k = 0.4875 0.4875-0.0000 ( 15064 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4929 -17.4929 -17.4793 -17.4793 -15.9867 -15.9867 -10.4000 -10.4000 -10.2941 -10.2941 -10.2901 -10.2901 -4.7446 -4.7446 -3.3258 -3.3258 -3.2767 -3.2767 -0.0477 -0.0477 0.5606 0.5606 1.0236 1.0236 1.0419 1.0419 1.4358 1.4358 1.4964 1.4964 1.6075 1.6075 1.7773 1.7773 2.4251 2.4251 8.3136 8.3136 8.3191 8.3191 8.4206 8.4206 8.8256 8.8256 k = 0.4750 0.4750-0.0000 ( 15056 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4928 -17.4928 -17.4793 -17.4793 -15.9867 -15.9867 -10.4013 -10.4013 -10.2940 -10.2940 -10.2900 -10.2900 -4.7445 -4.7445 -3.3254 -3.3254 -3.2768 -3.2768 -0.0438 -0.0438 0.5637 0.5637 1.0126 1.0126 1.0488 1.0488 1.4375 1.4375 1.4963 1.4963 1.6126 1.6126 1.7778 1.7778 2.4215 2.4215 8.3079 8.3079 8.3134 8.3134 8.4202 8.4202 8.8139 8.8139 k = 0.4625 0.4625-0.0000 ( 15046 PWs) bands (ev): -36.5594 -36.5594 -17.8601 -17.8601 -17.4927 -17.4927 -17.4793 -17.4793 -15.9868 -15.9868 -10.4033 -10.4033 -10.2938 -10.2938 -10.2898 -10.2898 -4.7443 -4.7443 -3.3247 -3.3247 -3.2768 -3.2768 -0.0373 -0.0373 0.5690 0.5690 1.0006 1.0006 1.0541 1.0541 1.4403 1.4403 1.4964 1.4964 1.6206 1.6206 1.7786 1.7786 2.4156 2.4156 8.2983 8.2983 8.3038 8.3038 8.4194 8.4194 8.7946 8.7946 k = 0.4500 0.4500-0.0000 ( 15050 PWs) bands (ev): -36.5594 -36.5594 -17.8600 -17.8600 -17.4925 -17.4925 -17.4792 -17.4792 -15.9868 -15.9868 -10.4062 -10.4062 -10.2935 -10.2935 -10.2896 -10.2896 -4.7440 -4.7440 -3.3237 -3.3237 -3.2768 -3.2768 -0.0284 -0.0284 0.5763 0.5763 0.9878 0.9878 1.0578 1.0578 1.4441 1.4441 1.4971 1.4971 1.6312 1.6312 1.7800 1.7800 2.4075 2.4075 8.2848 8.2848 8.2907 8.2907 8.4184 8.4184 8.7679 8.7679 k = 0.4375 0.4375-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8598 -17.8598 -17.4922 -17.4922 -17.4791 -17.4791 -15.9869 -15.9869 -10.4098 -10.4098 -10.2933 -10.2933 -10.2892 -10.2892 -4.7436 -4.7436 -3.3225 -3.3225 -3.2769 -3.2769 -0.0171 -0.0171 0.5857 0.5857 0.9745 0.9745 1.0599 1.0599 1.4489 1.4489 1.4986 1.4986 1.6437 1.6437 1.7822 1.7822 2.3973 2.3973 8.2676 8.2676 8.2741 8.2741 8.4169 8.4169 8.7344 8.7344 k = 0.4250 0.4250-0.0000 ( 15016 PWs) bands (ev): -36.5594 -36.5594 -17.8596 -17.8596 -17.4919 -17.4919 -17.4790 -17.4790 -15.9870 -15.9870 -10.4141 -10.4141 -10.2930 -10.2930 -10.2889 -10.2889 -4.7432 -4.7432 -3.3211 -3.3211 -3.2769 -3.2769 -0.0035 -0.0035 0.5972 0.5972 0.9609 0.9609 1.0604 1.0604 1.4543 1.4543 1.5010 1.5010 1.6576 1.6576 1.7856 1.7856 2.3851 2.3851 8.2466 8.2466 8.2542 8.2542 8.4149 8.4149 8.6946 8.6946 k = 0.4125 0.4125-0.0000 ( 15028 PWs) bands (ev): -36.5594 -36.5594 -17.8594 -17.8594 -17.4915 -17.4915 -17.4789 -17.4789 -15.9871 -15.9871 -10.4190 -10.4190 -10.2928 -10.2928 -10.2884 -10.2884 -4.7428 -4.7428 -3.3195 -3.3195 -3.2770 -3.2770 0.0121 0.0121 0.6105 0.6105 0.9474 0.9474 1.0594 1.0594 1.4604 1.4604 1.5047 1.5047 1.6724 1.6724 1.7904 1.7904 2.3713 2.3713 8.2220 8.2220 8.2310 8.2310 8.4122 8.4122 8.6494 8.6494 k = 0.4000 0.4000-0.0000 ( 15010 PWs) bands (ev): -36.5594 -36.5594 -17.8591 -17.8591 -17.4911 -17.4911 -17.4788 -17.4788 -15.9872 -15.9872 -10.4245 -10.4245 -10.2925 -10.2925 -10.2880 -10.2880 -4.7422 -4.7422 -3.3178 -3.3178 -3.2770 -3.2770 0.0296 0.0296 0.6255 0.6255 0.9344 0.9344 1.0571 1.0571 1.4669 1.4669 1.5095 1.5095 1.6877 1.6877 1.7971 1.7971 2.3560 2.3560 8.1942 8.1942 8.2047 8.2047 8.4088 8.4088 8.5996 8.5996 k = 0.3875 0.3875-0.0000 ( 15012 PWs) bands (ev): -36.5594 -36.5594 -17.8589 -17.8589 -17.4906 -17.4906 -17.4787 -17.4787 -15.9873 -15.9873 -10.4305 -10.4305 -10.2923 -10.2923 -10.2875 -10.2875 -4.7417 -4.7417 -3.3160 -3.3160 -3.2771 -3.2771 0.0488 0.0488 0.6420 0.6420 0.9222 0.9222 1.0536 1.0536 1.4738 1.4738 1.5157 1.5157 1.7029 1.7029 1.8060 1.8060 2.3395 2.3395 8.1632 8.1632 8.1755 8.1755 8.4044 8.4044 8.5460 8.5460 k = 0.3750 0.3750-0.0000 ( 15032 PWs) bands (ev): -36.5594 -36.5594 -17.8586 -17.8586 -17.4901 -17.4901 -17.4785 -17.4785 -15.9874 -15.9874 -10.4369 -10.4369 -10.2921 -10.2921 -10.2871 -10.2871 -4.7412 -4.7412 -3.3142 -3.3142 -3.2771 -3.2771 0.0695 0.0695 0.6595 0.6595 0.9113 0.9113 1.0493 1.0493 1.4809 1.4809 1.5230 1.5230 1.7179 1.7179 1.8173 1.8173 2.3220 2.3220 8.1293 8.1293 8.1435 8.1435 8.3988 8.3988 8.4895 8.4895 k = 0.3625 0.3625-0.0000 ( 15016 PWs) bands (ev): -36.5594 -36.5594 -17.8582 -17.8582 -17.4895 -17.4895 -17.4783 -17.4783 -15.9876 -15.9876 -10.4438 -10.4438 -10.2919 -10.2919 -10.2867 -10.2867 -4.7407 -4.7407 -3.3125 -3.3125 -3.2771 -3.2771 0.0914 0.0914 0.6772 0.6772 0.9027 0.9027 1.0443 1.0443 1.4883 1.4883 1.5315 1.5315 1.7325 1.7325 1.8308 1.8308 2.3039 2.3039 8.0928 8.0928 8.1089 8.1089 8.3918 8.3918 8.4308 8.4308 k = 0.3500 0.3500-0.0000 ( 15008 PWs) bands (ev): -36.5594 -36.5594 -17.8579 -17.8579 -17.4889 -17.4889 -17.4782 -17.4782 -15.9877 -15.9877 -10.4509 -10.4509 -10.2917 -10.2917 -10.2864 -10.2864 -4.7402 -4.7402 -3.3108 -3.3108 -3.2771 -3.2771 0.1143 0.1143 0.6940 0.6940 0.8971 0.8971 1.0392 1.0392 1.4959 1.4959 1.5411 1.5411 1.7470 1.7470 1.8464 1.8464 2.2855 2.2855 8.0540 8.0540 8.0720 8.0720 8.3704 8.3704 8.3828 8.3828 k = 0.3375 0.3375-0.0000 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8575 -17.8575 -17.4883 -17.4883 -17.4780 -17.4780 -15.9879 -15.9879 -10.4584 -10.4584 -10.2915 -10.2915 -10.2861 -10.2861 -4.7397 -4.7397 -3.3092 -3.3092 -3.2771 -3.2771 0.1380 0.1380 0.7083 0.7083 0.8956 0.8956 1.0347 1.0347 1.5037 1.5037 1.5516 1.5516 1.7616 1.7616 1.8635 1.8635 2.2672 2.2672 8.0131 8.0131 8.0328 8.0328 8.3089 8.3089 8.3715 8.3715 k = 0.3250 0.3250-0.0000 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8571 -17.8571 -17.4876 -17.4876 -17.4778 -17.4778 -15.9881 -15.9881 -10.4661 -10.4661 -10.2913 -10.2913 -10.2859 -10.2859 -4.7392 -4.7392 -3.3078 -3.3078 -3.2772 -3.2772 0.1623 0.1623 0.7185 0.7185 0.8988 0.8988 1.0320 1.0320 1.5119 1.5119 1.5630 1.5630 1.7765 1.7765 1.8815 1.8815 2.2493 2.2493 7.9704 7.9704 7.9918 7.9918 8.2467 8.2467 8.3572 8.3572 k = 0.3125 0.3125-0.0000 ( 15004 PWs) bands (ev): -36.5594 -36.5594 -17.8567 -17.8567 -17.4869 -17.4869 -17.4775 -17.4775 -15.9883 -15.9883 -10.4740 -10.4740 -10.2911 -10.2911 -10.2857 -10.2857 -4.7389 -4.7389 -3.3065 -3.3065 -3.2772 -3.2772 0.1870 0.1870 0.7238 0.7238 0.9056 0.9056 1.0332 1.0332 1.5206 1.5206 1.5751 1.5751 1.7921 1.7921 1.8998 1.8998 2.2323 2.2323 7.9262 7.9262 7.9491 7.9491 8.1843 8.1843 8.3390 8.3390 k = 0.3000 0.3000-0.0000 ( 15020 PWs) bands (ev): -36.5594 -36.5594 -17.8562 -17.8562 -17.4862 -17.4862 -17.4773 -17.4773 -15.9885 -15.9885 -10.4820 -10.4820 -10.2909 -10.2909 -10.2857 -10.2857 -4.7386 -4.7386 -3.3055 -3.3055 -3.2773 -3.2773 0.2119 0.2119 0.7244 0.7244 0.9127 0.9127 1.0413 1.0413 1.5298 1.5298 1.5879 1.5879 1.8085 1.8085 1.9178 1.9178 2.2168 2.2168 7.8809 7.8809 7.9050 7.9050 8.1219 8.1219 8.3159 8.3159 k = 0.2875 0.2875-0.0000 ( 15030 PWs) bands (ev): -36.5594 -36.5594 -17.8558 -17.8558 -17.4855 -17.4855 -17.4771 -17.4771 -15.9887 -15.9887 -10.4902 -10.4902 -10.2907 -10.2907 -10.2856 -10.2856 -4.7383 -4.7383 -3.3046 -3.3046 -3.2775 -3.2775 0.2368 0.2368 0.7213 0.7213 0.9165 0.9165 1.0591 1.0591 1.5396 1.5396 1.6013 1.6013 1.8258 1.8258 1.9349 1.9349 2.2031 2.2031 7.8347 7.8347 7.8599 7.8599 8.0599 8.0599 8.2867 8.2867 k = 0.2750 0.2750-0.0000 ( 15010 PWs) bands (ev): -36.5595 -36.5595 -17.8554 -17.8554 -17.4847 -17.4847 -17.4769 -17.4769 -15.9889 -15.9889 -10.4984 -10.4984 -10.2905 -10.2905 -10.2856 -10.2856 -4.7382 -4.7382 -3.3039 -3.3039 -3.2777 -3.2777 0.2616 0.2616 0.7158 0.7158 0.9151 0.9151 1.0868 1.0868 1.5502 1.5502 1.6151 1.6151 1.8440 1.8440 1.9505 1.9505 2.1921 2.1921 7.7879 7.7879 7.8139 7.8139 7.9983 7.9983 8.2503 8.2503 k = 0.2625 0.2625-0.0000 ( 15004 PWs) bands (ev): -36.5595 -36.5595 -17.8549 -17.8549 -17.4840 -17.4840 -17.4766 -17.4766 -15.9891 -15.9891 -10.5066 -10.5066 -10.2903 -10.2903 -10.2857 -10.2857 -4.7381 -4.7381 -3.3035 -3.3035 -3.2781 -3.2781 0.2863 0.2863 0.7087 0.7087 0.9096 0.9096 1.1226 1.1226 1.5615 1.5615 1.6292 1.6292 1.8630 1.8630 1.9637 1.9637 2.1845 2.1845 7.7408 7.7408 7.7673 7.7673 7.9375 7.9375 8.2060 8.2060 k = 0.2500 0.2500-0.0000 ( 15032 PWs) bands (ev): -36.5595 -36.5595 -17.8545 -17.8545 -17.4832 -17.4832 -17.4764 -17.4764 -15.9893 -15.9893 -10.5147 -10.5147 -10.2901 -10.2901 -10.2857 -10.2857 -4.7382 -4.7382 -3.3031 -3.3031 -3.2787 -3.2787 0.3107 0.3107 0.7008 0.7008 0.9013 0.9013 1.1642 1.1642 1.5736 1.5736 1.6436 1.6436 1.8827 1.8827 1.9743 1.9743 2.1807 2.1807 7.6938 7.6938 7.7205 7.7205 7.8774 7.8774 8.1536 8.1536 k = 0.2375 0.2375-0.0000 ( 15014 PWs) bands (ev): -36.5595 -36.5595 -17.8540 -17.8540 -17.4824 -17.4824 -17.4762 -17.4762 -15.9896 -15.9896 -10.5228 -10.5228 -10.2899 -10.2899 -10.2859 -10.2859 -4.7383 -4.7383 -3.3030 -3.3030 -3.2795 -3.2795 0.3348 0.3348 0.6925 0.6925 0.8913 0.8913 1.2097 1.2097 1.5866 1.5866 1.6580 1.6580 1.9028 1.9028 1.9822 1.9822 2.1811 2.1811 7.6472 7.6472 7.6737 7.6737 7.8183 7.8183 8.0939 8.0939 k = 0.2250 0.2250-0.0000 ( 15006 PWs) bands (ev): -36.5595 -36.5595 -17.8536 -17.8536 -17.4817 -17.4817 -17.4759 -17.4759 -15.9898 -15.9898 -10.5308 -10.5308 -10.2897 -10.2897 -10.2860 -10.2860 -4.7385 -4.7385 -3.3030 -3.3030 -3.2804 -3.2804 0.3584 0.3584 0.6841 0.6841 0.8804 0.8804 1.2579 1.2579 1.6002 1.6002 1.6725 1.6725 1.9226 1.9226 1.9882 1.9882 2.1856 2.1856 7.6011 7.6011 7.6272 7.6272 7.7602 7.7602 8.0279 8.0279 k = 0.2125 0.2125-0.0000 ( 15014 PWs) bands (ev): -36.5595 -36.5595 -17.8531 -17.8531 -17.4809 -17.4809 -17.4757 -17.4757 -15.9900 -15.9900 -10.5385 -10.5385 -10.2895 -10.2895 -10.2861 -10.2861 -4.7388 -4.7388 -3.3030 -3.3030 -3.2816 -3.2816 0.3815 0.3815 0.6757 0.6757 0.8689 0.8689 1.3078 1.3078 1.6146 1.6146 1.6867 1.6867 1.9404 1.9404 1.9945 1.9945 2.1937 2.1937 7.5560 7.5560 7.5814 7.5814 7.7031 7.7031 7.9571 7.9571 k = 0.2000 0.2000-0.0000 ( 15016 PWs) bands (ev): -36.5595 -36.5595 -17.8527 -17.8527 -17.4802 -17.4802 -17.4755 -17.4755 -15.9902 -15.9902 -10.5461 -10.5461 -10.2894 -10.2894 -10.2863 -10.2863 -4.7392 -4.7392 -3.3032 -3.3032 -3.2830 -3.2830 0.4039 0.4039 0.6675 0.6675 0.8573 0.8573 1.3583 1.3583 1.6295 1.6295 1.7007 1.7007 1.9532 1.9532 2.0050 2.0050 2.2044 2.2044 7.5120 7.5120 7.5364 7.5364 7.6472 7.6472 7.8830 7.8830 k = 0.1875 0.1875-0.0000 ( 15016 PWs) bands (ev): -36.5595 -36.5595 -17.8523 -17.8523 -17.4794 -17.4794 -17.4752 -17.4752 -15.9905 -15.9905 -10.5535 -10.5535 -10.2892 -10.2892 -10.2864 -10.2864 -4.7396 -4.7396 -3.3034 -3.3034 -3.2846 -3.2846 0.4257 0.4257 0.6595 0.6595 0.8459 0.8459 1.4088 1.4088 1.6449 1.6449 1.7141 1.7141 1.9593 1.9593 2.0223 2.0223 2.2169 2.2169 7.4694 7.4694 7.4925 7.4925 7.5925 7.5925 7.8069 7.8069 k = 0.1750 0.1750-0.0000 ( 15021 PWs) bands (ev): -36.5595 -36.5595 -17.8519 -17.8519 -17.4787 -17.4787 -17.4750 -17.4750 -15.9907 -15.9907 -10.5605 -10.5605 -10.2890 -10.2890 -10.2866 -10.2866 -4.7401 -4.7401 -3.3037 -3.3037 -3.2863 -3.2863 0.4466 0.4466 0.6518 0.6518 0.8349 0.8349 1.4585 1.4585 1.6605 1.6605 1.7269 1.7269 1.9610 1.9610 2.0448 2.0448 2.2304 2.2304 7.4285 7.4285 7.4501 7.4501 7.5390 7.5390 7.7299 7.7299 k = 0.1625 0.1625-0.0000 ( 15037 PWs) bands (ev): -36.5595 -36.5595 -17.8515 -17.8515 -17.4780 -17.4780 -17.4748 -17.4748 -15.9909 -15.9909 -10.5672 -10.5672 -10.2888 -10.2888 -10.2867 -10.2867 -4.7407 -4.7407 -3.3040 -3.3040 -3.2882 -3.2882 0.4665 0.4665 0.6444 0.6444 0.8244 0.8244 1.5065 1.5065 1.6763 1.6763 1.7389 1.7389 1.9611 1.9611 2.0702 2.0702 2.2444 2.2444 7.3895 7.3895 7.4094 7.4094 7.4868 7.4868 7.6534 7.6534 k = 0.1500 0.1500-0.0000 ( 15037 PWs) bands (ev): -36.5595 -36.5595 -17.8511 -17.8511 -17.4774 -17.4774 -17.4746 -17.4746 -15.9911 -15.9911 -10.5736 -10.5736 -10.2886 -10.2886 -10.2868 -10.2868 -4.7413 -4.7413 -3.3044 -3.3044 -3.2902 -3.2902 0.4853 0.4853 0.6373 0.6373 0.8147 0.8147 1.5522 1.5522 1.6920 1.6920 1.7499 1.7499 1.9610 1.9610 2.0976 2.0976 2.2585 2.2585 7.3525 7.3525 7.3705 7.3705 7.4357 7.4357 7.5784 7.5784 k = 0.1375 0.1375-0.0000 ( 15043 PWs) bands (ev): -36.5595 -36.5595 -17.8507 -17.8507 -17.4768 -17.4768 -17.4744 -17.4744 -15.9913 -15.9913 -10.5796 -10.5796 -10.2885 -10.2885 -10.2869 -10.2869 -4.7419 -4.7419 -3.3047 -3.3047 -3.2922 -3.2922 0.5029 0.5029 0.6307 0.6307 0.8060 0.8060 1.5951 1.5951 1.7075 1.7075 1.7598 1.7598 1.9615 1.9615 2.1262 2.1262 2.2722 2.2722 7.3177 7.3177 7.3339 7.3339 7.3859 7.3859 7.5061 7.5061 k = 0.1250 0.1250-0.0000 ( 15069 PWs) bands (ev): -36.5595 -36.5595 -17.8504 -17.8504 -17.4762 -17.4762 -17.4742 -17.4742 -15.9915 -15.9915 -10.5852 -10.5852 -10.2883 -10.2883 -10.2870 -10.2870 -4.7425 -4.7425 -3.3051 -3.3051 -3.2943 -3.2943 0.5190 0.5190 0.6244 0.6244 0.7983 0.7983 1.6344 1.6344 1.7224 1.7224 1.7684 1.7684 1.9629 1.9629 2.1555 2.1555 2.2854 2.2854 7.2854 7.2854 7.2996 7.2996 7.3370 7.3370 7.4379 7.4379 k = 0.1125 0.1125-0.0000 ( 15065 PWs) bands (ev): -36.5595 -36.5595 -17.8501 -17.8501 -17.4757 -17.4757 -17.4741 -17.4741 -15.9917 -15.9917 -10.5903 -10.5903 -10.2882 -10.2882 -10.2871 -10.2871 -4.7432 -4.7432 -3.3054 -3.3054 -3.2964 -3.2964 0.5336 0.5336 0.6185 0.6185 0.7917 0.7917 1.6699 1.6699 1.7368 1.7368 1.7757 1.7757 1.9654 1.9654 2.1852 2.1852 2.2978 2.2978 7.2556 7.2556 7.2678 7.2678 7.2887 7.2887 7.3753 7.3753 k = 0.1000 0.1000-0.0000 ( 15061 PWs) bands (ev): -36.5595 -36.5595 -17.8498 -17.8498 -17.4752 -17.4752 -17.4739 -17.4739 -15.9918 -15.9918 -10.5950 -10.5950 -10.2880 -10.2880 -10.2872 -10.2872 -4.7438 -4.7438 -3.3058 -3.3058 -3.2983 -3.2983 0.5465 0.5465 0.6131 0.6131 0.7864 0.7864 1.7011 1.7011 1.7504 1.7504 1.7818 1.7818 1.9689 1.9689 2.2145 2.2145 2.3092 2.3092 7.2285 7.2285 7.2373 7.2373 7.2422 7.2422 7.3198 7.3198 k = 0.0875 0.0875-0.0000 ( 15049 PWs) bands (ev): -36.5595 -36.5595 -17.8496 -17.8496 -17.4748 -17.4748 -17.4738 -17.4738 -15.9920 -15.9920 -10.5992 -10.5992 -10.2879 -10.2879 -10.2873 -10.2873 -4.7444 -4.7444 -3.3061 -3.3061 -3.3002 -3.3002 0.5577 0.5577 0.6082 0.6082 0.7823 0.7823 1.7279 1.7279 1.7631 1.7631 1.7867 1.7867 1.9733 1.9733 2.2429 2.2429 2.3195 2.3195 7.1923 7.1923 7.2043 7.2043 7.2137 7.2137 7.2724 7.2724 k = 0.0750 0.0750-0.0000 ( 15057 PWs) bands (ev): -36.5595 -36.5595 -17.8493 -17.8493 -17.4744 -17.4744 -17.4737 -17.4737 -15.9921 -15.9921 -10.6029 -10.6029 -10.2878 -10.2878 -10.2873 -10.2873 -4.7449 -4.7449 -3.3064 -3.3064 -3.3020 -3.3020 0.5671 0.5671 0.6038 0.6038 0.7792 0.7792 1.7501 1.7501 1.7750 1.7750 1.7905 1.7905 1.9781 1.9781 2.2695 2.2695 2.3287 2.3287 7.1468 7.1468 7.1830 7.1830 7.1908 7.1908 7.2327 7.2327 k = 0.0625 0.0625-0.0000 ( 15041 PWs) bands (ev): -36.5595 -36.5595 -17.8492 -17.8492 -17.4741 -17.4741 -17.4736 -17.4736 -15.9922 -15.9922 -10.6060 -10.6060 -10.2877 -10.2877 -10.2874 -10.2874 -4.7454 -4.7454 -3.3066 -3.3066 -3.3035 -3.3035 0.5748 0.5748 0.5999 0.5999 0.7772 0.7772 1.7674 1.7674 1.7862 1.7862 1.7934 1.7934 1.9831 1.9831 2.2938 2.2938 2.3366 2.3366 7.1052 7.1052 7.1646 7.1646 7.1712 7.1712 7.2000 7.2000 k = 0.0500 0.0500-0.0000 ( 15035 PWs) bands (ev): -36.5595 -36.5595 -17.8490 -17.8490 -17.4738 -17.4738 -17.4735 -17.4735 -15.9923 -15.9923 -10.6086 -10.6086 -10.2876 -10.2876 -10.2874 -10.2874 -4.7458 -4.7458 -3.3068 -3.3068 -3.3048 -3.3048 0.5808 0.5808 0.5967 0.5967 0.7759 0.7759 1.7801 1.7801 1.7956 1.7956 1.7968 1.7968 1.9879 1.9879 2.3148 2.3148 2.3432 2.3432 7.0692 7.0692 7.1494 7.1494 7.1549 7.1549 7.1737 7.1737 k = 0.0375 0.0375-0.0000 ( 15073 PWs) bands (ev): -36.5595 -36.5595 -17.8489 -17.8489 -17.4736 -17.4736 -17.4734 -17.4734 -15.9924 -15.9924 -10.6106 -10.6106 -10.2876 -10.2876 -10.2875 -10.2875 -4.7461 -4.7461 -3.3070 -3.3070 -3.3058 -3.3058 0.5853 0.5853 0.5941 0.5941 0.7753 0.7753 1.7888 1.7888 1.7971 1.7971 1.8060 1.8060 1.9920 1.9920 2.3320 2.3320 2.3484 2.3484 7.0401 7.0401 7.1375 7.1375 7.1417 7.1417 7.1539 7.1539 k = 0.0250 0.0250-0.0000 ( 15083 PWs) bands (ev): -36.5596 -36.5596 -17.8488 -17.8488 -17.4734 -17.4734 -17.4734 -17.4734 -15.9924 -15.9924 -10.6120 -10.6120 -10.2875 -10.2875 -10.2875 -10.2875 -4.7463 -4.7463 -3.3071 -3.3071 -3.3066 -3.3066 0.5884 0.5884 0.5923 0.5923 0.7750 0.7750 1.7945 1.7945 1.7981 1.7981 1.8129 1.8129 1.9952 1.9952 2.3446 2.3446 2.3521 2.3521 7.0188 7.0188 7.1288 7.1288 7.1313 7.1313 7.1407 7.1407 k = 0.0125 0.0125-0.0000 ( 15103 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4733 -17.4733 -17.4733 -17.4733 -15.9924 -15.9924 -10.6129 -10.6129 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3072 -3.3072 -3.3071 -3.3071 0.5902 0.5902 0.5912 0.5912 0.7749 0.7749 1.7978 1.7978 1.7986 1.7986 1.8172 1.8172 1.9973 1.9973 2.3524 2.3524 2.3543 2.3543 7.0057 7.0057 7.1235 7.1235 7.1243 7.1243 7.1335 7.1335 k = 0.0000 0.0000 0.0000 ( 15155 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4733 -17.4733 -17.4733 -17.4733 -15.9925 -15.9925 -10.6132 -10.6132 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3072 -3.3072 -3.3072 -3.3072 0.5908 0.5908 0.5908 0.5908 0.7748 0.7748 1.7988 1.7988 1.7988 1.7988 1.8187 1.8187 1.9979 1.9979 2.3551 2.3551 2.3551 2.3551 7.0013 7.0013 7.1218 7.1218 7.1218 7.1218 7.1313 7.1313 k = 0.0000 0.0000 0.0000 ( 15155 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4733 -17.4733 -17.4733 -17.4733 -15.9925 -15.9925 -10.6132 -10.6132 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3072 -3.3072 -3.3072 -3.3072 0.5908 0.5908 0.5908 0.5908 0.7748 0.7748 1.7988 1.7988 1.7988 1.7988 1.8187 1.8187 1.9979 1.9979 2.3551 2.3551 2.3551 2.3551 7.0013 7.0013 7.1218 7.1218 7.1218 7.1218 7.1313 7.1313 k = 0.0104 0.0104 0.0104 ( 15107 PWs) bands (ev): -36.5596 -36.5596 -17.8487 -17.8487 -17.4733 -17.4733 -17.4733 -17.4733 -15.9924 -15.9924 -10.6129 -10.6129 -10.2875 -10.2875 -10.2875 -10.2875 -4.7465 -4.7465 -3.3072 -3.3072 -3.3071 -3.3071 0.5901 0.5901 0.5912 0.5912 0.7749 0.7749 1.7977 1.7977 1.7987 1.7987 1.8172 1.8172 1.9972 1.9972 2.3523 2.3523 2.3543 2.3543 7.0059 7.0059 7.1240 7.1240 7.1241 7.1241 7.1336 7.1336 k = 0.0208 0.0208 0.0208 ( 15089 PWs) bands (ev): -36.5596 -36.5596 -17.8488 -17.8488 -17.4734 -17.4734 -17.4734 -17.4734 -15.9924 -15.9924 -10.6120 -10.6120 -10.2875 -10.2875 -10.2875 -10.2875 -4.7463 -4.7463 -3.3072 -3.3072 -3.3065 -3.3065 0.5880 0.5880 0.5926 0.5926 0.7750 0.7750 1.7942 1.7942 1.7982 1.7982 1.8127 1.8127 1.9951 1.9951 2.3442 2.3442 2.3520 2.3520 7.0195 7.0195 7.1306 7.1306 7.1309 7.1309 7.1404 7.1404 k = 0.0312 0.0312 0.0312 ( 15071 PWs) bands (ev): -36.5595 -36.5595 -17.8489 -17.8489 -17.4735 -17.4735 -17.4735 -17.4735 -15.9924 -15.9924 -10.6105 -10.6105 -10.2875 -10.2875 -10.2875 -10.2875 -4.7461 -4.7461 -3.3071 -3.3071 -3.3057 -3.3057 0.5844 0.5844 0.5949 0.5949 0.7753 0.7753 1.7883 1.7883 1.7966 1.7966 1.8057 1.8057 1.9919 1.9919 2.3310 2.3310 2.3481 2.3481 7.0416 7.0416 7.1416 7.1416 7.1421 7.1421 7.1518 7.1518 k = 0.0417 0.0417 0.0417 ( 15065 PWs) bands (ev): -36.5595 -36.5595 -17.8490 -17.8490 -17.4737 -17.4737 -17.4736 -17.4736 -15.9923 -15.9923 -10.6084 -10.6084 -10.2876 -10.2876 -10.2875 -10.2875 -4.7457 -4.7457 -3.3070 -3.3070 -3.3045 -3.3045 0.5791 0.5791 0.5980 0.5980 0.7762 0.7762 1.7803 1.7803 1.7902 1.7902 1.7997 1.7997 1.9878 1.9878 2.3130 2.3130 2.3429 2.3429 7.0714 7.0714 7.1575 7.1575 7.1576 7.1576 7.1677 7.1677 k = 0.0521 0.0521 0.0521 ( 15059 PWs) bands (ev): -36.5595 -36.5595 -17.8492 -17.8492 -17.4738 -17.4738 -17.4738 -17.4738 -15.9922 -15.9922 -10.6056 -10.6056 -10.2876 -10.2876 -10.2875 -10.2875 -4.7453 -4.7453 -3.3069 -3.3069 -3.3031 -3.3031 0.5720 0.5720 0.6020 0.6020 0.7777 0.7777 1.7701 1.7701 1.7765 1.7765 1.7966 1.7966 1.9834 1.9834 2.2909 2.2909 2.3363 2.3363 7.1072 7.1072 7.1772 7.1772 7.1787 7.1787 7.1885 7.1885 k = 0.0625 0.0625 0.0625 ( 15071 PWs) bands (ev): -36.5595 -36.5595 -17.8494 -17.8494 -17.4741 -17.4741 -17.4741 -17.4741 -15.9921 -15.9921 -10.6023 -10.6023 -10.2877 -10.2877 -10.2875 -10.2875 -4.7449 -4.7449 -3.3068 -3.3068 -3.3013 -3.3013 0.5628 0.5628 0.6068 0.6068 0.7801 0.7801 1.7578 1.7578 1.7582 1.7582 1.7933 1.7933 1.9790 1.9790 2.2655 2.2655 2.3287 2.3287 7.1456 7.1456 7.2004 7.2004 7.2054 7.2054 7.2164 7.2164 k = 0.0729 0.0729 0.0729 ( 15065 PWs) bands (ev): -36.5595 -36.5595 -17.8496 -17.8496 -17.4743 -17.4743 -17.4743 -17.4743 -15.9919 -15.9919 -10.5985 -10.5985 -10.2877 -10.2877 -10.2875 -10.2875 -4.7443 -4.7443 -3.3068 -3.3068 -3.2994 -3.2994 0.5515 0.5515 0.6125 0.6125 0.7837 0.7837 1.7360 1.7360 1.7435 1.7435 1.7886 1.7886 1.9752 1.9752 2.2374 2.2374 2.3200 2.3200 7.1826 7.1826 7.2272 7.2272 7.2346 7.2346 7.2575 7.2575 k = 0.0833 0.0833 0.0833 ( 15065 PWs) bands (ev): -36.5595 -36.5595 -17.8499 -17.8499 -17.4746 -17.4746 -17.4746 -17.4746 -15.9918 -15.9918 -10.5940 -10.5940 -10.2878 -10.2878 -10.2875 -10.2875 -4.7438 -4.7438 -3.3067 -3.3067 -3.2973 -3.2973 0.5380 0.5380 0.6189 0.6189 0.7886 0.7886 1.7099 1.7099 1.7274 1.7274 1.7819 1.7819 1.9724 1.9724 2.2078 2.2078 2.3105 2.3105 7.2169 7.2169 7.2570 7.2570 7.2655 7.2655 7.3124 7.3124 k = 0.0938 0.0937 0.0937 ( 15065 PWs) bands (ev): -36.5595 -36.5595 -17.8502 -17.8502 -17.4750 -17.4750 -17.4750 -17.4750 -15.9916 -15.9916 -10.5890 -10.5890 -10.2879 -10.2879 -10.2874 -10.2874 -4.7432 -4.7432 -3.3067 -3.3067 -3.2950 -3.2950 0.5224 0.5224 0.6260 0.6260 0.7948 0.7948 1.6800 1.6800 1.7096 1.7096 1.7726 1.7726 1.9710 1.9710 2.1775 2.1775 2.3005 2.3005 7.2504 7.2504 7.2896 7.2896 7.2989 7.2989 7.3772 7.3772 k = 0.1042 0.1042 0.1042 ( 15059 PWs) bands (ev): -36.5595 -36.5595 -17.8505 -17.8505 -17.4754 -17.4754 -17.4753 -17.4753 -15.9914 -15.9914 -10.5834 -10.5834 -10.2880 -10.2880 -10.2874 -10.2874 -4.7426 -4.7426 -3.3068 -3.3068 -3.2927 -3.2927 0.5047 0.5047 0.6337 0.6337 0.8022 0.8022 1.6466 1.6466 1.6904 1.6904 1.7602 1.7602 1.9710 1.9710 2.1479 2.1479 2.2900 2.2900 7.2848 7.2848 7.3247 7.3247 7.3346 7.3346 7.4491 7.4491 k = 0.1146 0.1146 0.1146 ( 15053 PWs) bands (ev): -36.5595 -36.5595 -17.8508 -17.8508 -17.4758 -17.4758 -17.4757 -17.4757 -15.9912 -15.9912 -10.5774 -10.5774 -10.2880 -10.2880 -10.2874 -10.2874 -4.7420 -4.7420 -3.3070 -3.3070 -3.2903 -3.2903 0.4851 0.4851 0.6421 0.6421 0.8109 0.8109 1.6097 1.6097 1.6698 1.6698 1.7446 1.7446 1.9725 1.9725 2.1199 2.1199 2.2793 2.2793 7.3206 7.3206 7.3620 7.3620 7.3725 7.3725 7.5264 7.5264 k = 0.1250 0.1250 0.1250 ( 15038 PWs) bands (ev): -36.5595 -36.5595 -17.8512 -17.8512 -17.4762 -17.4762 -17.4762 -17.4762 -15.9910 -15.9910 -10.5708 -10.5708 -10.2881 -10.2881 -10.2874 -10.2874 -4.7415 -4.7415 -3.3073 -3.3073 -3.2880 -3.2880 0.4639 0.4639 0.6509 0.6509 0.8208 0.8208 1.5698 1.5698 1.6480 1.6480 1.7255 1.7255 1.9749 1.9749 2.0947 2.0947 2.2686 2.2686 7.3580 7.3580 7.4011 7.4011 7.4122 7.4122 7.6078 7.6078 k = 0.1354 0.1354 0.1354 ( 15047 PWs) bands (ev): -36.5595 -36.5595 -17.8516 -17.8516 -17.4767 -17.4767 -17.4766 -17.4766 -15.9908 -15.9908 -10.5637 -10.5637 -10.2882 -10.2882 -10.2873 -10.2873 -4.7411 -4.7411 -3.3077 -3.3077 -3.2857 -3.2857 0.4410 0.4410 0.6602 0.6602 0.8316 0.8316 1.5273 1.5273 1.6254 1.6254 1.7031 1.7031 1.9775 1.9775 2.0739 2.0739 2.2581 2.2581 7.3970 7.3970 7.4419 7.4419 7.4535 7.4535 7.6921 7.6921 k = 0.1458 0.1458 0.1458 ( 15026 PWs) bands (ev): -36.5595 -36.5595 -17.8521 -17.8521 -17.4772 -17.4772 -17.4771 -17.4771 -15.9906 -15.9906 -10.5561 -10.5561 -10.2883 -10.2883 -10.2873 -10.2873 -4.7407 -4.7407 -3.3083 -3.3083 -3.2837 -3.2837 0.4168 0.4168 0.6698 0.6698 0.8432 0.8432 1.4825 1.4825 1.6020 1.6020 1.6777 1.6777 1.9786 1.9786 2.0590 2.0590 2.2481 2.2481 7.4373 7.4373 7.4842 7.4842 7.4962 7.4962 7.7783 7.7783 k = 0.1562 0.1562 0.1562 ( 15029 PWs) bands (ev): -36.5595 -36.5595 -17.8525 -17.8525 -17.4777 -17.4777 -17.4776 -17.4776 -15.9903 -15.9903 -10.5481 -10.5481 -10.2883 -10.2883 -10.2872 -10.2872 -4.7405 -4.7405 -3.3091 -3.3091 -3.2818 -3.2818 0.3914 0.3914 0.6797 0.6797 0.8555 0.8555 1.4361 1.4361 1.5781 1.5781 1.6496 1.6496 1.9767 1.9767 2.0517 2.0517 2.2385 2.2385 7.4787 7.4787 7.5277 7.5277 7.5401 7.5401 7.8656 7.8656 k = 0.1667 0.1667 0.1667 ( 15027 PWs) bands (ev): -36.5595 -36.5595 -17.8530 -17.8530 -17.4782 -17.4782 -17.4782 -17.4782 -15.9901 -15.9901 -10.5397 -10.5397 -10.2884 -10.2884 -10.2872 -10.2872 -4.7404 -4.7404 -3.3100 -3.3100 -3.2803 -3.2803 0.3649 0.3649 0.6897 0.6897 0.8682 0.8682 1.3887 1.3887 1.5538 1.5538 1.6193 1.6193 1.9714 1.9714 2.0523 2.0523 2.2298 2.2298 7.5209 7.5209 7.5723 7.5723 7.5851 7.5851 7.9530 7.9530 k = 0.1771 0.1771 0.1771 ( 15009 PWs) bands (ev): -36.5595 -36.5595 -17.8535 -17.8535 -17.4788 -17.4788 -17.4787 -17.4787 -15.9899 -15.9899 -10.5308 -10.5308 -10.2885 -10.2885 -10.2871 -10.2871 -4.7404 -4.7404 -3.3111 -3.3111 -3.2790 -3.2790 0.3373 0.3373 0.6997 0.6997 0.8810 0.8810 1.3411 1.3411 1.5294 1.5294 1.5875 1.5875 1.9642 1.9642 2.0588 2.0588 2.2220 2.2220 7.5636 7.5636 7.6179 7.6179 7.6310 7.6310 8.0396 8.0396 k = 0.1875 0.1875 0.1875 ( 15009 PWs) bands (ev): -36.5595 -36.5595 -17.8540 -17.8540 -17.4794 -17.4794 -17.4793 -17.4793 -15.9896 -15.9896 -10.5217 -10.5217 -10.2886 -10.2886 -10.2870 -10.2870 -4.7406 -4.7406 -3.3125 -3.3125 -3.2782 -3.2782 0.3089 0.3089 0.7097 0.7097 0.8937 0.8937 1.2938 1.2938 1.5051 1.5051 1.5545 1.5545 1.9570 1.9570 2.0692 2.0692 2.2153 2.2153 7.6066 7.6066 7.6643 7.6643 7.6778 7.6778 8.1246 8.1246 k = 0.1979 0.1979 0.1979 ( 15030 PWs) bands (ev): -36.5595 -36.5595 -17.8545 -17.8545 -17.4800 -17.4800 -17.4799 -17.4799 -15.9893 -15.9893 -10.5121 -10.5121 -10.2886 -10.2886 -10.2869 -10.2869 -4.7410 -4.7410 -3.3141 -3.3141 -3.2778 -3.2778 0.2796 0.2796 0.7194 0.7194 0.9058 0.9058 1.2479 1.2479 1.4809 1.4809 1.5210 1.5210 1.9510 1.9510 2.0820 2.0820 2.2100 2.2100 7.6494 7.6494 7.7114 7.7114 7.7252 7.7252 8.2072 8.2072 k = 0.2083 0.2083 0.2083 ( 15030 PWs) bands (ev): -36.5595 -36.5595 -17.8550 -17.8550 -17.4806 -17.4806 -17.4805 -17.4805 -15.9891 -15.9891 -10.5023 -10.5023 -10.2886 -10.2886 -10.2868 -10.2868 -4.7416 -4.7416 -3.3159 -3.3159 -3.2779 -3.2779 0.2495 0.2495 0.7289 0.7289 0.9168 0.9168 1.2042 1.2042 1.4571 1.4571 1.4871 1.4871 1.9465 1.9465 2.0965 2.0965 2.2060 2.2060 7.6918 7.6918 7.7591 7.7591 7.7732 7.7732 8.2868 8.2868 k = 0.2188 0.2187 0.2187 ( 15021 PWs) bands (ev): -36.5595 -36.5595 -17.8556 -17.8556 -17.4812 -17.4812 -17.4811 -17.4811 -15.9888 -15.9888 -10.4922 -10.4922 -10.2887 -10.2887 -10.2867 -10.2867 -4.7424 -4.7424 -3.3179 -3.3179 -3.2786 -3.2786 0.2186 0.2186 0.7378 0.7378 0.9259 0.9259 1.1640 1.1640 1.4338 1.4338 1.4533 1.4533 1.9440 1.9440 2.1123 2.1123 2.2036 2.2036 7.7334 7.7334 7.8074 7.8074 7.8216 7.8216 8.3629 8.3629 k = 0.2292 0.2292 0.2292 ( 15027 PWs) bands (ev): -36.5594 -36.5594 -17.8561 -17.8561 -17.4818 -17.4818 -17.4818 -17.4818 -15.9886 -15.9886 -10.4819 -10.4819 -10.2887 -10.2887 -10.2866 -10.2866 -4.7434 -4.7434 -3.3202 -3.3202 -3.2798 -3.2798 0.1868 0.1868 0.7463 0.7463 0.9319 0.9319 1.1288 1.1288 1.4111 1.4111 1.4199 1.4199 1.9434 1.9434 2.1291 2.1291 2.2029 2.2029 7.7741 7.7741 7.8559 7.8559 7.8704 7.8704 8.4351 8.4351 k = 0.2396 0.2396 0.2396 ( 15015 PWs) bands (ev): -36.5594 -36.5594 -17.8567 -17.8567 -17.4825 -17.4825 -17.4824 -17.4824 -15.9883 -15.9883 -10.4714 -10.4714 -10.2887 -10.2887 -10.2865 -10.2865 -4.7446 -4.7446 -3.3227 -3.3227 -3.2816 -3.2816 0.1543 0.1543 0.7541 0.7541 0.9330 0.9330 1.1007 1.1007 1.3870 1.3870 1.3892 1.3892 1.9448 1.9448 2.1466 2.1466 2.2040 2.2040 7.8135 7.8135 7.9047 7.9047 7.9194 7.9194 8.5030 8.5030 k = 0.2500 0.2500 0.2500 ( 15021 PWs) bands (ev): -36.5594 -36.5594 -17.8572 -17.8572 -17.4831 -17.4831 -17.4830 -17.4830 -15.9881 -15.9881 -10.4608 -10.4608 -10.2887 -10.2887 -10.2863 -10.2863 -4.7460 -4.7460 -3.3254 -3.3254 -3.2839 -3.2839 0.1210 0.1210 0.7612 0.7612 0.9275 0.9275 1.0814 1.0814 1.3548 1.3548 1.3680 1.3680 1.9483 1.9483 2.1648 2.1648 2.2069 2.2069 7.8514 7.8514 7.9535 7.9535 7.9684 7.9684 8.5665 8.5665 k = 0.2604 0.2604 0.2604 ( 15027 PWs) bands (ev): -36.5594 -36.5594 -17.8578 -17.8578 -17.4837 -17.4837 -17.4837 -17.4837 -15.9878 -15.9878 -10.4501 -10.4501 -10.2887 -10.2887 -10.2862 -10.2862 -4.7476 -4.7476 -3.3283 -3.3283 -3.2869 -3.2869 0.0869 0.0869 0.7675 0.7675 0.9153 0.9153 1.0715 1.0715 1.3234 1.3234 1.3478 1.3478 1.9539 1.9539 2.1836 2.1836 2.2118 2.2118 7.8878 7.8878 8.0021 8.0021 8.0172 8.0172 8.6257 8.6257 k = 0.2708 0.2708 0.2708 ( 15021 PWs) bands (ev): -36.5594 -36.5594 -17.8584 -17.8584 -17.4844 -17.4844 -17.4843 -17.4843 -15.9876 -15.9876 -10.4393 -10.4393 -10.2887 -10.2887 -10.2860 -10.2860 -4.7494 -4.7494 -3.3315 -3.3315 -3.2904 -3.2904 0.0522 0.0522 0.7730 0.7730 0.8984 0.8984 1.0689 1.0689 1.2931 1.2931 1.3285 1.3285 1.9615 1.9615 2.2027 2.2027 2.2185 2.2185 7.9226 7.9226 8.0504 8.0504 8.0657 8.0657 8.6803 8.6803 k = 0.2812 0.2812 0.2812 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8589 -17.8589 -17.4850 -17.4850 -17.4849 -17.4849 -15.9874 -15.9874 -10.4285 -10.4285 -10.2887 -10.2887 -10.2859 -10.2859 -4.7514 -4.7514 -3.3348 -3.3348 -3.2944 -3.2944 0.0170 0.0170 0.7776 0.7776 0.8797 0.8797 1.0708 1.0708 1.2639 1.2639 1.3102 1.3102 1.9711 1.9711 2.2221 2.2221 2.2271 2.2271 7.9557 7.9557 8.0980 8.0980 8.1135 8.1135 8.7304 8.7304 k = 0.2917 0.2917 0.2917 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8594 -17.8594 -17.4856 -17.4856 -17.4855 -17.4855 -15.9871 -15.9871 -10.4178 -10.4178 -10.2887 -10.2887 -10.2857 -10.2857 -4.7536 -4.7536 -3.3382 -3.3382 -3.2990 -3.2990 -0.0186 -0.0186 0.7813 0.7813 0.8611 0.8611 1.0751 1.0751 1.2359 1.2359 1.2929 1.2929 1.9825 1.9825 2.2376 2.2376 2.2417 2.2417 7.9870 7.9870 8.1447 8.1447 8.1605 8.1605 8.7759 8.7759 k = 0.3021 0.3021 0.3021 ( 15030 PWs) bands (ev): -36.5594 -36.5594 -17.8600 -17.8600 -17.4862 -17.4862 -17.4861 -17.4861 -15.9869 -15.9869 -10.4071 -10.4071 -10.2886 -10.2886 -10.2855 -10.2855 -4.7559 -4.7559 -3.3418 -3.3418 -3.3040 -3.3040 -0.0543 -0.0543 0.7842 0.7842 0.8440 0.8440 1.0804 1.0804 1.2093 1.2093 1.2766 1.2766 1.9956 1.9956 2.2498 2.2498 2.2614 2.2614 8.0168 8.0168 8.1902 8.1902 8.2061 8.2061 8.8167 8.8167 k = 0.3125 0.3125 0.3125 ( 15006 PWs) bands (ev): -36.5594 -36.5594 -17.8605 -17.8605 -17.4868 -17.4868 -17.4867 -17.4867 -15.9867 -15.9867 -10.3966 -10.3966 -10.2885 -10.2885 -10.2853 -10.2853 -4.7584 -4.7584 -3.3455 -3.3455 -3.3094 -3.3094 -0.0901 -0.0901 0.7863 0.7863 0.8289 0.8289 1.0861 1.0861 1.1840 1.1840 1.2613 1.2613 2.0103 2.0103 2.2637 2.2637 2.2811 2.2811 8.0450 8.0450 8.2341 8.2341 8.2501 8.2501 8.8528 8.8528 k = 0.3229 0.3229 0.3229 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8610 -17.8610 -17.4874 -17.4874 -17.4873 -17.4873 -15.9865 -15.9865 -10.3863 -10.3863 -10.2885 -10.2885 -10.2852 -10.2852 -4.7610 -4.7610 -3.3492 -3.3492 -3.3152 -3.3152 -0.1255 -0.1255 0.7876 0.7876 0.8160 0.8160 1.0916 1.0916 1.1602 1.1602 1.2470 1.2470 2.0263 2.0263 2.2790 2.2790 2.3008 2.3008 8.0718 8.0718 8.2757 8.2757 8.2919 8.2919 8.8840 8.8840 k = 0.3333 0.3333 0.3333 ( 14997 PWs) bands (ev): -36.5594 -36.5594 -17.8615 -17.8615 -17.4879 -17.4879 -17.4879 -17.4879 -15.9863 -15.9863 -10.3763 -10.3763 -10.2884 -10.2884 -10.2850 -10.2850 -4.7636 -4.7636 -3.3530 -3.3530 -3.3212 -3.3212 -0.1604 -0.1604 0.7882 0.7882 0.8053 0.8053 1.0968 1.0968 1.1381 1.1381 1.2337 1.2337 2.0433 2.0433 2.2956 2.2956 2.3203 2.3203 8.0972 8.0972 8.3147 8.3147 8.3309 8.3309 8.9103 8.9103 k = 0.3438 0.3437 0.3437 ( 15000 PWs) bands (ev): -36.5594 -36.5594 -17.8619 -17.8619 -17.4884 -17.4884 -17.4884 -17.4884 -15.9861 -15.9861 -10.3665 -10.3665 -10.2883 -10.2883 -10.2848 -10.2848 -4.7664 -4.7664 -3.3568 -3.3568 -3.3275 -3.3275 -0.1945 -0.1945 0.7882 0.7882 0.7967 0.7967 1.1012 1.1012 1.1179 1.1179 1.2213 1.2213 2.0612 2.0612 2.3132 2.3132 2.3395 2.3395 8.1214 8.1214 8.3502 8.3502 8.3663 8.3663 8.9314 8.9315 k = 0.3542 0.3542 0.3542 ( 15006 PWs) bands (ev): -36.5594 -36.5594 -17.8624 -17.8624 -17.4889 -17.4889 -17.4889 -17.4889 -15.9860 -15.9860 -10.3571 -10.3571 -10.2882 -10.2882 -10.2846 -10.2846 -4.7691 -4.7691 -3.3605 -3.3605 -3.3339 -3.3339 -0.2276 -0.2276 0.7876 0.7876 0.7899 0.7899 1.0963 1.0963 1.1082 1.1082 1.2099 1.2099 2.0796 2.0796 2.3317 2.3317 2.3584 2.3584 8.1445 8.1445 8.3813 8.3813 8.3973 8.3973 8.9476 8.9476 k = 0.3646 0.3646 0.3646 ( 15006 PWs) bands (ev): -36.5593 -36.5593 -17.8628 -17.8628 -17.4894 -17.4894 -17.4894 -17.4894 -15.9858 -15.9858 -10.3481 -10.3481 -10.2882 -10.2882 -10.2844 -10.2844 -4.7719 -4.7719 -3.3642 -3.3642 -3.3403 -3.3403 -0.2594 -0.2594 0.7848 0.7848 0.7867 0.7867 1.0798 1.0798 1.1113 1.1113 1.1994 1.1994 2.0983 2.0983 2.3507 2.3507 2.3768 2.3768 8.1665 8.1665 8.4070 8.4070 8.4227 8.4227 8.9586 8.9586 k = 0.3750 0.3750 0.3750 ( 15012 PWs) bands (ev): -36.5593 -36.5593 -17.8632 -17.8632 -17.4899 -17.4899 -17.4899 -17.4899 -15.9856 -15.9856 -10.3395 -10.3395 -10.2880 -10.2880 -10.2843 -10.2843 -4.7746 -4.7746 -3.3678 -3.3678 -3.3466 -3.3466 -0.2897 -0.2897 0.7809 0.7809 0.7854 0.7854 1.0642 1.0642 1.1149 1.1149 1.1897 1.1897 2.1169 2.1169 2.3699 2.3699 2.3946 2.3946 8.1874 8.1874 8.4262 8.4262 8.4413 8.4414 8.9645 8.9645 k = 0.3854 0.3854 0.3854 ( 15018 PWs) bands (ev): -36.5593 -36.5593 -17.8636 -17.8636 -17.4903 -17.4903 -17.4903 -17.4903 -15.9855 -15.9855 -10.3314 -10.3314 -10.2879 -10.2879 -10.2841 -10.2841 -4.7772 -4.7772 -3.3713 -3.3713 -3.3528 -3.3528 -0.3183 -0.3183 0.7781 0.7781 0.7838 0.7838 1.0502 1.0502 1.1181 1.1181 1.1809 1.1809 2.1352 2.1352 2.3891 2.3891 2.4117 2.4117 8.2072 8.2072 8.4377 8.4377 8.4523 8.4523 8.9651 8.9651 k = 0.3958 0.3958 0.3958 ( 15009 PWs) bands (ev): -36.5593 -36.5593 -17.8639 -17.8639 -17.4907 -17.4907 -17.4907 -17.4907 -15.9854 -15.9854 -10.3239 -10.3239 -10.2878 -10.2878 -10.2839 -10.2839 -4.7798 -4.7798 -3.3746 -3.3746 -3.3589 -3.3589 -0.3450 -0.3450 0.7761 0.7761 0.7821 0.7821 1.0379 1.0379 1.1211 1.1211 1.1730 1.1730 2.1529 2.1529 2.4080 2.4080 2.4281 2.4281 8.2260 8.2260 8.4411 8.4411 8.4548 8.4548 8.9604 8.9608 k = 0.4062 0.4062 0.4062 ( 15009 PWs) bands (ev): -36.5593 -36.5593 -17.8643 -17.8643 -17.4911 -17.4911 -17.4911 -17.4911 -15.9853 -15.9853 -10.3170 -10.3170 -10.2877 -10.2877 -10.2838 -10.2838 -4.7822 -4.7822 -3.3776 -3.3776 -3.3646 -3.3646 -0.3696 -0.3696 0.7747 0.7747 0.7803 0.7803 1.0272 1.0272 1.1238 1.1238 1.1658 1.1658 2.1696 2.1696 2.4262 2.4262 2.4435 2.4435 8.2435 8.2435 8.4366 8.4366 8.4494 8.4494 8.9518 8.9519 k = 0.4167 0.4167 0.4167 ( 15021 PWs) bands (ev): -36.5593 -36.5593 -17.8646 -17.8646 -17.4914 -17.4914 -17.4914 -17.4914 -15.9852 -15.9852 -10.3107 -10.3107 -10.2875 -10.2875 -10.2836 -10.2836 -4.7844 -4.7844 -3.3805 -3.3805 -3.3699 -3.3699 -0.3921 -0.3921 0.7736 0.7736 0.7785 0.7785 1.0180 1.0180 1.1262 1.1262 1.1595 1.1595 2.1853 2.1853 2.4434 2.4434 2.4578 2.4578 8.2596 8.2596 8.4252 8.4252 8.4374 8.4374 8.9431 8.9447 k = 0.4271 0.4271 0.4271 ( 15027 PWs) bands (ev): -36.5593 -36.5593 -17.8648 -17.8648 -17.4917 -17.4917 -17.4917 -17.4917 -15.9851 -15.9851 -10.3051 -10.3051 -10.2873 -10.2873 -10.2835 -10.2835 -4.7865 -4.7865 -3.3831 -3.3831 -3.3748 -3.3748 -0.4121 -0.4121 0.7728 0.7728 0.7768 0.7768 1.0104 1.0104 1.1284 1.1284 1.1539 1.1539 2.1995 2.1995 2.4595 2.4595 2.4709 2.4709 8.2743 8.2743 8.4092 8.4092 8.4208 8.4208 8.9292 8.9367 k = 0.4375 0.4375 0.4375 ( 15045 PWs) bands (ev): -36.5593 -36.5593 -17.8650 -17.8650 -17.4920 -17.4920 -17.4919 -17.4919 -15.9850 -15.9850 -10.3003 -10.3003 -10.2870 -10.2870 -10.2834 -10.2834 -4.7884 -4.7884 -3.3854 -3.3854 -3.3792 -3.3792 -0.4298 -0.4298 0.7722 0.7722 0.7752 0.7752 1.0041 1.0041 1.1303 1.1303 1.1491 1.1491 2.2123 2.2123 2.4740 2.4740 2.4827 2.4827 8.2871 8.2871 8.3906 8.3906 8.4019 8.4019 8.9114 8.9117 k = 0.4479 0.4479 0.4479 ( 15045 PWs) bands (ev): -36.5593 -36.5593 -17.8652 -17.8652 -17.4922 -17.4922 -17.4922 -17.4922 -15.9849 -15.9849 -10.2964 -10.2964 -10.2866 -10.2866 -10.2833 -10.2833 -4.7900 -4.7900 -3.3874 -3.3874 -3.3830 -3.3830 -0.4448 -0.4448 0.7716 0.7716 0.7737 0.7737 0.9991 0.9991 1.1319 1.1319 1.1450 1.1450 2.2233 2.2233 2.4867 2.4867 2.4929 2.4929 8.2981 8.2981 8.3716 8.3716 8.3829 8.3829 8.8916 8.8916 k = 0.4583 0.4583 0.4583 ( 15051 PWs) bands (ev): -36.5593 -36.5593 -17.8654 -17.8654 -17.4924 -17.4924 -17.4924 -17.4924 -15.9849 -15.9849 -10.2934 -10.2934 -10.2860 -10.2860 -10.2832 -10.2832 -4.7913 -4.7913 -3.3890 -3.3890 -3.3862 -3.3862 -0.4573 -0.4573 0.7711 0.7711 0.7725 0.7725 0.9952 0.9952 1.1333 1.1333 1.1417 1.1417 2.2325 2.2325 2.4975 2.4975 2.5015 2.5015 8.3069 8.3069 8.3540 8.3540 8.3654 8.3654 8.8719 8.8719 k = 0.4688 0.4687 0.4687 ( 15066 PWs) bands (ev): -36.5593 -36.5593 -17.8655 -17.8655 -17.4925 -17.4925 -17.4925 -17.4925 -15.9848 -15.9848 -10.2915 -10.2915 -10.2851 -10.2851 -10.2832 -10.2832 -4.7924 -4.7924 -3.3903 -3.3903 -3.3887 -3.3887 -0.4670 -0.4670 0.7707 0.7707 0.7714 0.7714 0.9924 0.9924 1.1344 1.1344 1.1392 1.1392 2.2398 2.2398 2.5060 2.5060 2.5084 2.5084 8.3134 8.3134 8.3390 8.3390 8.3510 8.3510 8.8547 8.8547 k = 0.4792 0.4792 0.4792 ( 15048 PWs) bands (ev): -36.5593 -36.5593 -17.8656 -17.8656 -17.4926 -17.4926 -17.4926 -17.4926 -15.9848 -15.9848 -10.2905 -10.2905 -10.2841 -10.2841 -10.2831 -10.2831 -4.7931 -4.7931 -3.3913 -3.3913 -3.3905 -3.3905 -0.4740 -0.4740 0.7704 0.7704 0.7707 0.7707 0.9905 0.9905 1.1352 1.1352 1.1373 1.1373 2.2450 2.2450 2.5123 2.5123 2.5133 2.5133 8.3172 8.3172 8.3277 8.3277 8.3409 8.3409 8.8415 8.8415 k = 0.4896 0.4896 0.4896 ( 15021 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4927 -17.4927 -15.9848 -15.9848 -10.2900 -10.2900 -10.2834 -10.2834 -10.2831 -10.2831 -4.7936 -4.7936 -3.3918 -3.3918 -3.3916 -3.3916 -0.4782 -0.4782 0.7702 0.7702 0.7703 0.7703 0.9893 0.9893 1.1357 1.1357 1.1362 1.1362 2.2482 2.2482 2.5161 2.5161 2.5163 2.5163 8.3184 8.3184 8.3207 8.3207 8.3356 8.3356 8.8334 8.8334 k = 0.5000 0.5000 0.5000 ( 15000 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4927 -17.4927 -15.9848 -15.9848 -10.2899 -10.2899 -10.2831 -10.2831 -10.2831 -10.2831 -4.7938 -4.7938 -3.3920 -3.3920 -3.3920 -3.3920 -0.4796 -0.4796 0.7701 0.7701 0.7701 0.7701 0.9890 0.9890 1.1359 1.1359 1.1359 1.1359 2.2493 2.2493 2.5173 2.5173 2.5173 2.5173 8.3183 8.3183 8.3183 8.3183 8.3343 8.3343 8.8307 8.8307 k = 0.5000 0.5000 0.5000 ( 15000 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4927 -17.4927 -15.9848 -15.9848 -10.2899 -10.2899 -10.2831 -10.2831 -10.2831 -10.2831 -4.7938 -4.7938 -3.3920 -3.3920 -3.3920 -3.3920 -0.4796 -0.4796 0.7701 0.7701 0.7701 0.7701 0.9890 0.9890 1.1359 1.1359 1.1359 1.1359 2.2493 2.2493 2.5173 2.5173 2.5173 2.5173 8.3183 8.3183 8.3183 8.3183 8.3343 8.3343 8.8307 8.8307 k = 0.4875 0.5000 0.4875 ( 15012 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4926 -17.4926 -15.9848 -15.9848 -10.2900 -10.2900 -10.2834 -10.2834 -10.2831 -10.2831 -4.7936 -4.7936 -3.3918 -3.3918 -3.3917 -3.3917 -0.4783 -0.4783 0.7700 0.7700 0.7704 0.7704 0.9893 0.9893 1.1357 1.1357 1.1362 1.1362 2.2482 2.2482 2.5160 2.5160 2.5165 2.5165 8.3186 8.3186 8.3204 8.3204 8.3355 8.3356 8.8333 8.8333 k = 0.4750 0.5000 0.4750 ( 15054 PWs) bands (ev): -36.5593 -36.5593 -17.8656 -17.8656 -17.4926 -17.4926 -17.4926 -17.4926 -15.9848 -15.9848 -10.2904 -10.2904 -10.2841 -10.2841 -10.2831 -10.2831 -4.7932 -4.7932 -3.3913 -3.3913 -3.3906 -3.3906 -0.4742 -0.4742 0.7696 0.7696 0.7714 0.7714 0.9904 0.9904 1.1352 1.1352 1.1373 1.1373 2.2452 2.2452 2.5119 2.5119 2.5140 2.5140 8.3189 8.3189 8.3257 8.3257 8.3406 8.3406 8.8411 8.8411 k = 0.4625 0.5000 0.4625 ( 15058 PWs) bands (ev): -36.5593 -36.5593 -17.8655 -17.8655 -17.4926 -17.4926 -17.4924 -17.4924 -15.9848 -15.9848 -10.2914 -10.2914 -10.2850 -10.2850 -10.2832 -10.2832 -4.7924 -4.7924 -3.3903 -3.3903 -3.3889 -3.3889 -0.4675 -0.4675 0.7691 0.7691 0.7730 0.7730 0.9922 0.9922 1.1345 1.1345 1.1391 1.1391 2.2401 2.2401 2.5052 2.5052 2.5100 2.5100 8.3182 8.3182 8.3320 8.3320 8.3522 8.3522 8.8538 8.8538 k = 0.4500 0.5000 0.4500 ( 15046 PWs) bands (ev): -36.5593 -36.5593 -17.8654 -17.8654 -17.4925 -17.4925 -17.4922 -17.4922 -15.9849 -15.9849 -10.2932 -10.2932 -10.2860 -10.2860 -10.2833 -10.2833 -4.7914 -4.7914 -3.3890 -3.3890 -3.3865 -3.3865 -0.4582 -0.4582 0.7682 0.7682 0.7752 0.7752 0.9949 0.9949 1.1335 1.1335 1.1416 1.1416 2.2331 2.2331 2.4960 2.4960 2.5044 2.5044 8.3161 8.3161 8.3384 8.3384 8.3707 8.3707 8.8707 8.8707 k = 0.4375 0.5000 0.4375 ( 15046 PWs) bands (ev): -36.5593 -36.5593 -17.8653 -17.8653 -17.4924 -17.4924 -17.4919 -17.4919 -15.9849 -15.9849 -10.2959 -10.2959 -10.2866 -10.2866 -10.2834 -10.2834 -4.7901 -4.7901 -3.3874 -3.3874 -3.3835 -3.3835 -0.4463 -0.4463 0.7671 0.7671 0.7779 0.7779 0.9985 0.9985 1.1322 1.1322 1.1448 1.1448 2.2240 2.2240 2.4845 2.4845 2.4973 2.4973 8.3122 8.3122 8.3449 8.3449 8.3951 8.3951 8.8905 8.8905 k = 0.4250 0.5000 0.4250 ( 15060 PWs) bands (ev): -36.5593 -36.5593 -17.8651 -17.8651 -17.4923 -17.4923 -17.4916 -17.4916 -15.9850 -15.9850 -10.2995 -10.2995 -10.2871 -10.2871 -10.2835 -10.2835 -4.7886 -4.7886 -3.3854 -3.3854 -3.3799 -3.3799 -0.4320 -0.4320 0.7657 0.7657 0.7810 0.7810 1.0031 1.0031 1.1308 1.1308 1.1489 1.1489 2.2131 2.2131 2.4708 2.4708 2.4888 2.4888 8.3064 8.3064 8.3511 8.3511 8.4248 8.4248 8.9106 8.9110 k = 0.4125 0.5000 0.4125 ( 15052 PWs) bands (ev): -36.5593 -36.5593 -17.8649 -17.8649 -17.4922 -17.4922 -17.4912 -17.4912 -15.9850 -15.9850 -10.3040 -10.3040 -10.2875 -10.2875 -10.2836 -10.2836 -4.7868 -4.7868 -3.3831 -3.3831 -3.3757 -3.3757 -0.4153 -0.4153 0.7641 0.7641 0.7846 0.7846 1.0088 1.0088 1.1293 1.1293 1.1538 1.1538 2.2003 2.2003 2.4552 2.4552 2.4790 2.4790 8.2985 8.2985 8.3566 8.3566 8.4593 8.4593 8.9049 8.9050 k = 0.4000 0.5000 0.4000 ( 15024 PWs) bands (ev): -36.5593 -36.5593 -17.8646 -17.8646 -17.4921 -17.4921 -17.4908 -17.4908 -15.9851 -15.9851 -10.3092 -10.3092 -10.2878 -10.2878 -10.2837 -10.2837 -4.7848 -4.7848 -3.3805 -3.3805 -3.3711 -3.3711 -0.3962 -0.3962 0.7623 0.7623 0.7884 0.7884 1.0156 1.0156 1.1276 1.1276 1.1595 1.1595 2.1859 2.1859 2.4379 2.4379 2.4680 2.4680 8.2883 8.2883 8.3609 8.3609 8.4980 8.4980 8.8854 8.8854 k = 0.3875 0.5000 0.3875 ( 15020 PWs) bands (ev): -36.5593 -36.5593 -17.8643 -17.8643 -17.4919 -17.4919 -17.4903 -17.4903 -15.9852 -15.9852 -10.3150 -10.3150 -10.2880 -10.2880 -10.2838 -10.2838 -4.7826 -4.7826 -3.3776 -3.3776 -3.3661 -3.3661 -0.3751 -0.3751 0.7603 0.7603 0.7924 0.7924 1.0237 1.0237 1.1259 1.1259 1.1663 1.1663 2.1698 2.1698 2.4191 2.4191 2.4559 2.4559 8.2754 8.2754 8.3638 8.3638 8.5406 8.5406 8.8632 8.8633 k = 0.3750 0.5000 0.3750 ( 15036 PWs) bands (ev): -36.5593 -36.5593 -17.8640 -17.8640 -17.4918 -17.4918 -17.4898 -17.4898 -15.9853 -15.9853 -10.3214 -10.3214 -10.2883 -10.2883 -10.2839 -10.2839 -4.7802 -4.7802 -3.3744 -3.3744 -3.3607 -3.3607 -0.3519 -0.3519 0.7583 0.7583 0.7966 0.7966 1.0328 1.0328 1.1242 1.1242 1.1742 1.1742 2.1524 2.1524 2.3992 2.3992 2.4427 2.4427 8.2597 8.2597 8.3651 8.3651 8.5863 8.5863 8.8391 8.8391 k = 0.3625 0.5000 0.3625 ( 15012 PWs) bands (ev): -36.5593 -36.5593 -17.8637 -17.8637 -17.4916 -17.4916 -17.4893 -17.4893 -15.9855 -15.9855 -10.3284 -10.3284 -10.2885 -10.2885 -10.2840 -10.2840 -4.7777 -4.7777 -3.3710 -3.3710 -3.3551 -3.3551 -0.3269 -0.3269 0.7563 0.7563 0.8007 0.8007 1.0431 1.0431 1.1226 1.1226 1.1834 1.1834 2.1338 2.1338 2.3782 2.3782 2.4285 2.4285 8.2412 8.2412 8.3648 8.3648 8.6347 8.6347 8.8133 8.8133 k = 0.3500 0.5000 0.3500 ( 15008 PWs) bands (ev): -36.5593 -36.5593 -17.8634 -17.8634 -17.4914 -17.4914 -17.4887 -17.4887 -15.9856 -15.9856 -10.3358 -10.3358 -10.2887 -10.2887 -10.2841 -10.2841 -4.7751 -4.7751 -3.3673 -3.3673 -3.3493 -3.3493 -0.3002 -0.3002 0.7544 0.7544 0.8047 0.8047 1.0541 1.0541 1.1210 1.1210 1.1942 1.1942 2.1143 2.1143 2.3565 2.3565 2.4134 2.4134 8.2197 8.2197 8.3632 8.3632 8.6849 8.6849 8.7862 8.7862 k = 0.3375 0.5000 0.3375 ( 15002 PWs) bands (ev): -36.5593 -36.5593 -17.8630 -17.8630 -17.4912 -17.4912 -17.4880 -17.4880 -15.9857 -15.9857 -10.3436 -10.3436 -10.2889 -10.2889 -10.2842 -10.2842 -4.7724 -4.7724 -3.3634 -3.3634 -3.3433 -3.3433 -0.2720 -0.2720 0.7529 0.7529 0.8086 0.8086 1.0657 1.0657 1.1198 1.1198 1.2067 1.2067 2.0941 2.0941 2.3342 2.3342 2.3974 2.3974 8.1954 8.1954 8.3602 8.3602 8.7346 8.7346 8.7597 8.7597 k = 0.3250 0.5000 0.3250 ( 15006 PWs) bands (ev): -36.5594 -36.5594 -17.8626 -17.8626 -17.4910 -17.4910 -17.4874 -17.4874 -15.9859 -15.9859 -10.3519 -10.3519 -10.2891 -10.2891 -10.2843 -10.2843 -4.7697 -4.7697 -3.3594 -3.3594 -3.3374 -3.3374 -0.2425 -0.2425 0.7518 0.7518 0.8121 0.8121 1.0771 1.0771 1.1192 1.1192 1.2212 1.2212 2.0736 2.0736 2.3116 2.3116 2.3805 2.3805 8.1683 8.1683 8.3563 8.3563 8.7270 8.7270 8.7897 8.7897 k = 0.3125 0.5000 0.3125 ( 15008 PWs) bands (ev): -36.5594 -36.5594 -17.8622 -17.8622 -17.4908 -17.4908 -17.4867 -17.4867 -15.9860 -15.9860 -10.3604 -10.3604 -10.2893 -10.2893 -10.2844 -10.2844 -4.7669 -4.7669 -3.3552 -3.3552 -3.3314 -3.3314 -0.2118 -0.2118 0.7513 0.7513 0.8154 0.8154 1.0870 1.0870 1.1203 1.1203 1.2381 1.2381 2.0530 2.0530 2.2887 2.2887 2.3627 2.3627 8.1387 8.1387 8.3514 8.3514 8.6977 8.6977 8.8398 8.8398 k = 0.3000 0.5000 0.3000 ( 15004 PWs) bands (ev): -36.5594 -36.5594 -17.8618 -17.8618 -17.4905 -17.4905 -17.4859 -17.4859 -15.9862 -15.9862 -10.3692 -10.3692 -10.2895 -10.2895 -10.2844 -10.2844 -4.7642 -4.7642 -3.3509 -3.3509 -3.3256 -3.3256 -0.1802 -0.1802 0.7514 0.7514 0.8182 0.8182 1.0934 1.0934 1.1249 1.1249 1.2576 1.2576 2.0326 2.0326 2.2659 2.2659 2.3441 2.3441 8.1068 8.1068 8.3459 8.3459 8.6679 8.6679 8.8875 8.8875 k = 0.2875 0.5000 0.2875 ( 15012 PWs) bands (ev): -36.5594 -36.5594 -17.8614 -17.8614 -17.4903 -17.4903 -17.4852 -17.4852 -15.9863 -15.9863 -10.3782 -10.3782 -10.2896 -10.2896 -10.2845 -10.2845 -4.7614 -4.7614 -3.3464 -3.3464 -3.3200 -3.3200 -0.1478 -0.1478 0.7523 0.7523 0.8207 0.8207 1.0952 1.0952 1.1338 1.1338 1.2797 1.2797 2.0126 2.0126 2.2432 2.2432 2.3246 2.3246 8.0728 8.0728 8.3400 8.3400 8.6379 8.6379 8.9301 8.9301 k = 0.2750 0.5000 0.2750 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8610 -17.8610 -17.4901 -17.4901 -17.4845 -17.4845 -15.9865 -15.9865 -10.3873 -10.3873 -10.2898 -10.2898 -10.2845 -10.2845 -4.7587 -4.7587 -3.3420 -3.3420 -3.3146 -3.3146 -0.1149 -0.1149 0.7538 0.7538 0.8230 0.8230 1.0939 1.0939 1.1455 1.1455 1.3045 1.3045 1.9932 1.9932 2.2209 2.2209 2.3043 2.3043 8.0368 8.0369 8.3338 8.3338 8.6083 8.6083 8.9648 8.9648 k = 0.2625 0.5000 0.2625 ( 15020 PWs) bands (ev): -36.5594 -36.5594 -17.8605 -17.8605 -17.4898 -17.4898 -17.4837 -17.4837 -15.9866 -15.9866 -10.3965 -10.3965 -10.2899 -10.2899 -10.2845 -10.2845 -4.7561 -4.7561 -3.3374 -3.3374 -3.3095 -3.3095 -0.0816 -0.0816 0.7559 0.7559 0.8252 0.8252 1.0910 1.0910 1.1586 1.1586 1.3318 1.3318 1.9747 1.9747 2.1992 2.1992 2.2832 2.2832 7.9993 7.9993 8.3275 8.3275 8.5793 8.5793 8.9882 8.9882 k = 0.2500 0.5000 0.2500 ( 15000 PWs) bands (ev): -36.5594 -36.5594 -17.8601 -17.8601 -17.4896 -17.4896 -17.4829 -17.4829 -15.9868 -15.9868 -10.4058 -10.4058 -10.2900 -10.2900 -10.2846 -10.2846 -4.7536 -4.7536 -3.3329 -3.3329 -3.3047 -3.3047 -0.0481 -0.0481 0.7581 0.7581 0.8276 0.8276 1.0871 1.0871 1.1726 1.1726 1.3614 1.3614 1.9569 1.9569 2.1782 2.1782 2.2613 2.2613 7.9604 7.9604 8.3212 8.3212 8.5510 8.5510 8.9974 8.9974 k = 0.2375 0.5000 0.2375 ( 15010 PWs) bands (ev): -36.5594 -36.5594 -17.8597 -17.8597 -17.4893 -17.4893 -17.4822 -17.4822 -15.9870 -15.9870 -10.4150 -10.4150 -10.2900 -10.2900 -10.2846 -10.2846 -4.7511 -4.7511 -3.3284 -3.3284 -3.3003 -3.3003 -0.0145 -0.0145 0.7600 0.7600 0.8308 0.8308 1.0825 1.0825 1.1873 1.1873 1.3930 1.3930 1.9401 1.9401 2.1583 2.1583 2.2385 2.2385 7.9204 7.9204 8.3151 8.3151 8.5239 8.5239 8.9914 8.9914 k = 0.2250 0.5000 0.2250 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8592 -17.8592 -17.4891 -17.4891 -17.4814 -17.4814 -15.9872 -15.9872 -10.4241 -10.4241 -10.2900 -10.2900 -10.2846 -10.2846 -4.7488 -4.7488 -3.3239 -3.3239 -3.2964 -3.2964 0.0188 0.0188 0.7610 0.7610 0.8353 0.8353 1.0775 1.0775 1.2027 1.2027 1.4262 1.4262 1.9240 1.9240 2.1397 2.1397 2.2151 2.2151 7.8794 7.8794 8.3093 8.3093 8.4980 8.4980 8.9716 8.9716 k = 0.2125 0.5000 0.2125 ( 15028 PWs) bands (ev): -36.5594 -36.5594 -17.8588 -17.8588 -17.4888 -17.4888 -17.4806 -17.4806 -15.9873 -15.9873 -10.4331 -10.4331 -10.2900 -10.2900 -10.2846 -10.2846 -4.7466 -4.7466 -3.3196 -3.3196 -3.2928 -3.2928 0.0519 0.0519 0.7605 0.7605 0.8415 0.8415 1.0723 1.0723 1.2188 1.2188 1.4605 1.4605 1.9086 1.9086 2.1228 2.1228 2.1909 2.1909 7.8379 7.8379 8.3038 8.3038 8.4735 8.4735 8.9412 8.9412 k = 0.2000 0.5000 0.2000 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8584 -17.8584 -17.4886 -17.4886 -17.4799 -17.4799 -15.9875 -15.9875 -10.4419 -10.4419 -10.2900 -10.2900 -10.2846 -10.2846 -4.7446 -4.7446 -3.3153 -3.3153 -3.2897 -3.2897 0.0846 0.0846 0.7581 0.7581 0.8497 0.8497 1.0672 1.0672 1.2357 1.2357 1.4952 1.4952 1.8938 1.8938 2.1078 2.1078 2.1660 2.1660 7.7959 7.7959 8.2988 8.2988 8.4506 8.4506 8.9037 8.9037 k = 0.1875 0.5000 0.1875 ( 15018 PWs) bands (ev): -36.5594 -36.5594 -17.8580 -17.8580 -17.4883 -17.4883 -17.4792 -17.4792 -15.9877 -15.9877 -10.4504 -10.4504 -10.2899 -10.2899 -10.2846 -10.2846 -4.7427 -4.7427 -3.3111 -3.3111 -3.2870 -3.2870 0.1167 0.1167 0.7539 0.7539 0.8597 0.8597 1.0625 1.0625 1.2534 1.2534 1.5298 1.5298 1.8795 1.8795 2.0950 2.0950 2.1406 2.1406 7.7537 7.7537 8.2942 8.2942 8.4295 8.4295 8.8621 8.8621 k = 0.1750 0.5000 0.1750 ( 15016 PWs) bands (ev): -36.5594 -36.5594 -17.8576 -17.8576 -17.4881 -17.4881 -17.4785 -17.4785 -15.9878 -15.9878 -10.4586 -10.4586 -10.2898 -10.2898 -10.2846 -10.2846 -4.7410 -4.7410 -3.3071 -3.3071 -3.2847 -3.2847 0.1481 0.1481 0.7480 0.7480 0.8709 0.8709 1.0588 1.0588 1.2719 1.2719 1.5633 1.5633 1.8658 1.8658 2.0845 2.0845 2.1150 2.1150 7.7116 7.7116 8.2902 8.2902 8.4102 8.4102 8.8180 8.8180 k = 0.1625 0.5000 0.1625 ( 15012 PWs) bands (ev): -36.5594 -36.5594 -17.8572 -17.8572 -17.4879 -17.4879 -17.4778 -17.4778 -15.9880 -15.9880 -10.4665 -10.4665 -10.2897 -10.2897 -10.2846 -10.2846 -4.7394 -4.7394 -3.3032 -3.3032 -3.2828 -3.2828 0.1787 0.1787 0.7407 0.7407 0.8824 0.8824 1.0567 1.0567 1.2911 1.2911 1.5947 1.5947 1.8530 1.8530 2.0752 2.0752 2.0906 2.0906 7.6699 7.6699 8.2867 8.2867 8.3928 8.3928 8.7699 8.7699 k = 0.1500 0.5000 0.1500 ( 15012 PWs) bands (ev): -36.5594 -36.5594 -17.8569 -17.8569 -17.4877 -17.4877 -17.4772 -17.4772 -15.9881 -15.9881 -10.4740 -10.4740 -10.2896 -10.2896 -10.2846 -10.2846 -4.7379 -4.7379 -3.2996 -3.2996 -3.2813 -3.2813 0.2085 0.2085 0.7323 0.7323 0.8933 0.8933 1.0569 1.0569 1.3109 1.3109 1.6225 1.6225 1.8419 1.8419 2.0571 2.0571 2.0776 2.0776 7.6289 7.6289 8.2837 8.2837 8.3774 8.3774 8.7114 8.7114 k = 0.1375 0.5000 0.1375 ( 15010 PWs) bands (ev): -36.5594 -36.5594 -17.8565 -17.8565 -17.4875 -17.4875 -17.4765 -17.4765 -15.9883 -15.9883 -10.4811 -10.4811 -10.2895 -10.2895 -10.2846 -10.2846 -4.7367 -4.7367 -3.2962 -3.2962 -3.2801 -3.2801 0.2372 0.2372 0.7230 0.7230 0.9026 0.9026 1.0605 1.0605 1.3311 1.3311 1.6451 1.6451 1.8335 1.8335 2.0311 2.0311 2.0753 2.0753 7.5888 7.5888 8.2813 8.2813 8.3640 8.3640 8.6504 8.6505 k = 0.1250 0.5000 0.1250 ( 15030 PWs) bands (ev): -36.5594 -36.5594 -17.8562 -17.8562 -17.4873 -17.4873 -17.4760 -17.4760 -15.9884 -15.9884 -10.4876 -10.4876 -10.2893 -10.2893 -10.2845 -10.2845 -4.7355 -4.7355 -3.2930 -3.2930 -3.2792 -3.2792 0.2648 0.2648 0.7130 0.7130 0.9094 0.9094 1.0679 1.0679 1.3515 1.3515 1.6606 1.6606 1.8293 1.8293 2.0040 2.0040 2.0770 2.0770 7.5501 7.5501 8.2793 8.2793 8.3525 8.3525 8.5911 8.5911 k = 0.1125 0.5000 0.1125 ( 15016 PWs) bands (ev): -36.5594 -36.5594 -17.8559 -17.8559 -17.4871 -17.4871 -17.4755 -17.4755 -15.9885 -15.9885 -10.4937 -10.4937 -10.2891 -10.2891 -10.2845 -10.2845 -4.7345 -4.7345 -3.2900 -3.2900 -3.2785 -3.2785 0.2911 0.2911 0.7027 0.7027 0.9132 0.9132 1.0795 1.0795 1.3719 1.3719 1.6680 1.6680 1.8298 1.8298 1.9769 1.9769 2.0819 2.0819 7.5130 7.5130 8.2777 8.2777 8.3431 8.3431 8.5349 8.5349 k = 0.1000 0.5000 0.1000 ( 15044 PWs) bands (ev): -36.5595 -36.5595 -17.8557 -17.8557 -17.4870 -17.4870 -17.4750 -17.4750 -15.9886 -15.9886 -10.4992 -10.4992 -10.2890 -10.2890 -10.2845 -10.2845 -4.7336 -4.7336 -3.2874 -3.2874 -3.2780 -3.2780 0.3160 0.3160 0.6921 0.6921 0.9143 0.9143 1.0948 1.0948 1.3916 1.3916 1.6683 1.6683 1.8338 1.8338 1.9505 1.9505 2.0893 2.0893 7.4781 7.4781 8.2765 8.2765 8.3355 8.3355 8.4827 8.4827 k = 0.0875 0.5000 0.0875 ( 15012 PWs) bands (ev): -36.5595 -36.5595 -17.8554 -17.8554 -17.4868 -17.4868 -17.4745 -17.4745 -15.9887 -15.9887 -10.5042 -10.5042 -10.2888 -10.2888 -10.2845 -10.2845 -4.7329 -4.7329 -3.2850 -3.2850 -3.2777 -3.2777 0.3393 0.3393 0.6816 0.6816 0.9134 0.9134 1.1127 1.1127 1.4100 1.4100 1.6643 1.6643 1.8383 1.8383 1.9262 1.9262 2.0986 2.0986 7.4458 7.4458 8.2755 8.2755 8.3298 8.3298 8.4354 8.4354 k = 0.0750 0.5000 0.0750 ( 15000 PWs) bands (ev): -36.5595 -36.5595 -17.8552 -17.8552 -17.4867 -17.4867 -17.4742 -17.4742 -15.9888 -15.9888 -10.5085 -10.5085 -10.2887 -10.2887 -10.2845 -10.2845 -4.7323 -4.7323 -3.2829 -3.2829 -3.2775 -3.2775 0.3608 0.3608 0.6713 0.6713 0.9112 0.9112 1.1323 1.1323 1.4262 1.4262 1.6590 1.6590 1.8382 1.8382 1.9069 1.9069 2.1092 2.1092 7.4165 7.4165 8.2747 8.2747 8.3258 8.3258 8.3934 8.3934 k = 0.0625 0.5000 0.0625 ( 15008 PWs) bands (ev): -36.5595 -36.5595 -17.8550 -17.8550 -17.4866 -17.4866 -17.4738 -17.4738 -15.9889 -15.9889 -10.5123 -10.5123 -10.2886 -10.2886 -10.2845 -10.2845 -4.7317 -4.7317 -3.2812 -3.2812 -3.2774 -3.2774 0.3803 0.3803 0.6615 0.6615 0.9083 0.9083 1.1523 1.1523 1.4391 1.4391 1.6554 1.6554 1.8285 1.8285 1.8969 1.8969 2.1201 2.1201 7.3907 7.3907 8.2740 8.2740 8.3233 8.3233 8.3574 8.3574 k = 0.0500 0.5000 0.0500 ( 15000 PWs) bands (ev): -36.5595 -36.5595 -17.8549 -17.8549 -17.4865 -17.4865 -17.4736 -17.4736 -15.9890 -15.9890 -10.5153 -10.5153 -10.2884 -10.2884 -10.2845 -10.2845 -4.7313 -4.7313 -3.2800 -3.2800 -3.2772 -3.2772 0.3972 0.3972 0.6525 0.6525 0.9052 0.9052 1.1717 1.1717 1.4476 1.4476 1.6561 1.6561 1.8095 1.8095 1.8951 1.8951 2.1305 2.1305 7.3688 7.3688 8.2732 8.2732 8.3219 8.3219 8.3277 8.3277 k = 0.0375 0.5000 0.0375 ( 14996 PWs) bands (ev): -36.5595 -36.5595 -17.8548 -17.8548 -17.4864 -17.4864 -17.4734 -17.4734 -15.9890 -15.9890 -10.5177 -10.5177 -10.2883 -10.2883 -10.2845 -10.2845 -4.7310 -4.7310 -3.2791 -3.2791 -3.2769 -3.2769 0.4113 0.4113 0.6448 0.6448 0.9024 0.9024 1.1891 1.1891 1.4517 1.4517 1.6623 1.6623 1.7862 1.7862 1.8967 1.8967 2.1395 2.1395 7.3513 7.3513 8.2723 8.2723 8.3046 8.3046 8.3215 8.3215 k = 0.0250 0.5000 0.0250 ( 14964 PWs) bands (ev): -36.5595 -36.5595 -17.8547 -17.8547 -17.4864 -17.4864 -17.4732 -17.4732 -15.9890 -15.9890 -10.5195 -10.5195 -10.2883 -10.2883 -10.2845 -10.2845 -4.7308 -4.7308 -3.2787 -3.2787 -3.2765 -3.2765 0.4220 0.4220 0.6387 0.6387 0.9003 0.9003 1.2032 1.2032 1.4524 1.4524 1.6740 1.6740 1.7619 1.7619 1.8988 1.8988 2.1465 2.1465 7.3386 7.3386 8.2709 8.2709 8.2889 8.2889 8.3214 8.3214 k = 0.0125 0.5000 0.0125 ( 14968 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5205 -10.5205 -10.2882 -10.2882 -10.2845 -10.2845 -4.7307 -4.7307 -3.2786 -3.2786 -3.2762 -3.2762 0.4286 0.4286 0.6348 0.6348 0.8989 0.8989 1.2124 1.2124 1.4516 1.4516 1.6897 1.6897 1.7388 1.7388 1.9002 1.9002 2.1509 2.1509 7.3308 7.3308 8.2684 8.2684 8.2810 8.2810 8.3216 8.3216 k = 0.0000 0.5000-0.0000 ( 15006 PWs) bands (ev): -36.5595 -36.5595 -17.8546 -17.8546 -17.4863 -17.4863 -17.4731 -17.4731 -15.9891 -15.9891 -10.5209 -10.5209 -10.2882 -10.2882 -10.2845 -10.2845 -4.7306 -4.7306 -3.2785 -3.2785 -3.2760 -3.2760 0.4309 0.4309 0.6334 0.6334 0.8984 0.8984 1.2156 1.2156 1.4511 1.4511 1.7018 1.7018 1.7243 1.7243 1.9008 1.9008 2.1524 2.1524 7.3282 7.3282 8.2669 8.2669 8.2791 8.2791 8.3216 8.3216 k = 0.5000 0.5000-0.0000 ( 15036 PWs) bands (ev): -36.5594 -36.5594 -17.8602 -17.8602 -17.4929 -17.4929 -17.4794 -17.4794 -15.9867 -15.9867 -10.3996 -10.3996 -10.2942 -10.2942 -10.2902 -10.2902 -4.7447 -4.7447 -3.3260 -3.3260 -3.2767 -3.2767 -0.0490 -0.0490 0.5595 0.5595 1.0329 1.0329 1.0339 1.0339 1.4352 1.4352 1.4964 1.4964 1.6058 1.6058 1.7772 1.7772 2.4263 2.4263 8.3155 8.3155 8.3211 8.3211 8.4207 8.4207 8.8295 8.8295 k = 0.5000 0.5000 0.0179 ( 15060 PWs) bands (ev): -36.5594 -36.5594 -17.8603 -17.8603 -17.4929 -17.4929 -17.4794 -17.4794 -15.9867 -15.9867 -10.3992 -10.3992 -10.2941 -10.2941 -10.2901 -10.2901 -4.7448 -4.7448 -3.3262 -3.3262 -3.2771 -3.2771 -0.0503 -0.0503 0.5604 0.5604 1.0316 1.0316 1.0340 1.0340 1.4302 1.4302 1.4911 1.4911 1.6122 1.6122 1.7833 1.7833 2.4264 2.4264 8.3161 8.3161 8.3216 8.3216 8.4240 8.4240 8.8301 8.8301 k = 0.5000 0.5000 0.0357 ( 15052 PWs) bands (ev): -36.5594 -36.5594 -17.8603 -17.8603 -17.4929 -17.4929 -17.4795 -17.4795 -15.9867 -15.9867 -10.3982 -10.3982 -10.2941 -10.2941 -10.2901 -10.2901 -4.7453 -4.7453 -3.3268 -3.3268 -3.2783 -3.2783 -0.0541 -0.0541 0.5628 0.5628 1.0278 1.0278 1.0341 1.0341 1.4172 1.4172 1.4764 1.4764 1.6295 1.6295 1.8005 1.8005 2.4268 2.4268 8.3179 8.3179 8.3231 8.3231 8.4336 8.4336 8.8316 8.8316 k = 0.5000 0.5000 0.0536 ( 15032 PWs) bands (ev): -36.5594 -36.5594 -17.8604 -17.8604 -17.4929 -17.4929 -17.4797 -17.4797 -15.9867 -15.9867 -10.3964 -10.3964 -10.2940 -10.2940 -10.2900 -10.2900 -4.7460 -4.7460 -3.3279 -3.3279 -3.2801 -3.2801 -0.0605 -0.0605 0.5669 0.5669 1.0215 1.0215 1.0344 1.0344 1.3996 1.3996 1.4551 1.4551 1.6542 1.6542 1.8258 1.8258 2.4275 2.4275 8.3208 8.3208 8.3256 8.3256 8.4490 8.4490 8.8341 8.8341 k = 0.5000 0.5000 0.0714 ( 15024 PWs) bands (ev): -36.5594 -36.5594 -17.8605 -17.8605 -17.4929 -17.4929 -17.4800 -17.4800 -15.9866 -15.9866 -10.3940 -10.3940 -10.2938 -10.2938 -10.2898 -10.2898 -4.7471 -4.7471 -3.3293 -3.3293 -3.2827 -3.2827 -0.0694 -0.0694 0.5725 0.5725 1.0129 1.0129 1.0347 1.0347 1.3800 1.3800 1.4297 1.4297 1.6834 1.6834 1.8566 1.8566 2.4285 2.4285 8.3247 8.3247 8.3290 8.3290 8.4694 8.4694 8.8376 8.8376 k = 0.5000 0.5000 0.0893 ( 15020 PWs) bands (ev): -36.5594 -36.5594 -17.8607 -17.8607 -17.4929 -17.4929 -17.4804 -17.4804 -15.9866 -15.9866 -10.3910 -10.3910 -10.2937 -10.2937 -10.2896 -10.2896 -4.7484 -4.7484 -3.3311 -3.3311 -3.2860 -3.2860 -0.0806 -0.0806 0.5795 0.5795 1.0025 1.0025 1.0351 1.0351 1.3599 1.3599 1.4023 1.4023 1.7155 1.7155 1.8911 1.8911 2.4298 2.4298 8.3296 8.3296 8.3332 8.3332 8.4935 8.4935 8.8420 8.8420 k = 0.5000 0.5000 0.1071 ( 15012 PWs) bands (ev): -36.5594 -36.5594 -17.8608 -17.8608 -17.4929 -17.4929 -17.4808 -17.4808 -15.9865 -15.9865 -10.3873 -10.3873 -10.2934 -10.2934 -10.2894 -10.2894 -4.7500 -4.7500 -3.3333 -3.3333 -3.2899 -3.2899 -0.0941 -0.0941 0.5879 0.5879 0.9904 0.9904 1.0356 1.0356 1.3400 1.3400 1.3741 1.3741 1.7494 1.7494 1.9279 1.9279 2.4313 2.4313 8.3353 8.3353 8.3382 8.3382 8.5194 8.5194 8.8472 8.8472 k = 0.5000 0.5000 0.1250 ( 15032 PWs) bands (ev): -36.5594 -36.5594 -17.8610 -17.8610 -17.4929 -17.4929 -17.4813 -17.4813 -15.9864 -15.9864 -10.3831 -10.3831 -10.2932 -10.2932 -10.2891 -10.2891 -4.7519 -4.7519 -3.3358 -3.3358 -3.2944 -3.2944 -0.1097 -0.1097 0.5974 0.5974 0.9770 0.9770 1.0361 1.0361 1.3209 1.3209 1.3458 1.3458 1.7844 1.7844 1.9661 1.9661 2.4331 2.4331 8.3418 8.3418 8.3439 8.3439 8.5448 8.5448 8.8531 8.8531 k = 0.5000 0.5000 0.1429 ( 15008 PWs) bands (ev): -36.5594 -36.5594 -17.8612 -17.8612 -17.4929 -17.4929 -17.4819 -17.4819 -15.9863 -15.9863 -10.3784 -10.3784 -10.2929 -10.2929 -10.2888 -10.2888 -4.7540 -4.7540 -3.3386 -3.3386 -3.2994 -3.2994 -0.1273 -0.1273 0.6080 0.6080 0.9627 0.9627 1.0366 1.0366 1.3026 1.3026 1.3182 1.3182 1.8200 1.8200 2.0051 2.0051 2.4352 2.4352 8.3488 8.3488 8.3500 8.3500 8.5671 8.5671 8.8596 8.8596 k = 0.5000 0.5000 0.1607 ( 15020 PWs) bands (ev): -36.5594 -36.5594 -17.8615 -17.8615 -17.4929 -17.4929 -17.4825 -17.4825 -15.9863 -15.9863 -10.3732 -10.3732 -10.2926 -10.2926 -10.2885 -10.2885 -4.7562 -4.7562 -3.3416 -3.3416 -3.3048 -3.3048 -0.1467 -0.1467 0.6194 0.6194 0.9478 0.9478 1.0371 1.0371 1.2853 1.2853 1.2915 1.2915 1.8558 1.8558 2.0444 2.0444 2.4377 2.4377 8.3561 8.3561 8.3564 8.3564 8.5836 8.5836 8.8667 8.8667 k = 0.5000 0.5000 0.1786 ( 15028 PWs) bands (ev): -36.5594 -36.5594 -17.8618 -17.8618 -17.4929 -17.4929 -17.4832 -17.4832 -15.9862 -15.9862 -10.3677 -10.3677 -10.2923 -10.2923 -10.2882 -10.2882 -4.7586 -4.7586 -3.3449 -3.3449 -3.3106 -3.3106 -0.1676 -0.1676 0.6315 0.6315 0.9326 0.9326 1.0375 1.0375 1.2661 1.2661 1.2690 1.2690 1.8914 1.8914 2.0837 2.0837 2.4404 2.4404 8.3628 8.3628 8.3636 8.3636 8.5924 8.5924 8.8741 8.8741 k = 0.5000 0.5000 0.1964 ( 15032 PWs) bands (ev): -36.5594 -36.5594 -17.8620 -17.8620 -17.4929 -17.4929 -17.4839 -17.4839 -15.9861 -15.9861 -10.3618 -10.3618 -10.2919 -10.2919 -10.2878 -10.2878 -4.7612 -4.7612 -3.3483 -3.3483 -3.3167 -3.3167 -0.1897 -0.1897 0.6441 0.6441 0.9173 0.9173 1.0376 1.0376 1.2424 1.2424 1.2537 1.2537 1.9267 1.9267 2.1227 2.1227 2.4435 2.4435 8.3691 8.3691 8.3710 8.3710 8.5929 8.5929 8.8818 8.8818 k = 0.5000 0.5000 0.2143 ( 15008 PWs) bands (ev): -36.5594 -36.5594 -17.8623 -17.8623 -17.4928 -17.4928 -17.4846 -17.4846 -15.9860 -15.9860 -10.3557 -10.3557 -10.2916 -10.2916 -10.2874 -10.2874 -4.7638 -4.7638 -3.3519 -3.3519 -3.3230 -3.3230 -0.2129 -0.2129 0.6569 0.6569 0.9023 0.9023 1.0375 1.0375 1.2205 1.2205 1.2393 1.2393 1.9611 1.9611 2.1611 2.1611 2.4469 2.4469 8.3748 8.3748 8.3780 8.3780 8.5854 8.5854 8.8896 8.8896 k = 0.5000 0.5000 0.2321 ( 15000 PWs) bands (ev): -36.5594 -36.5594 -17.8626 -17.8626 -17.4928 -17.4928 -17.4853 -17.4853 -15.9858 -15.9858 -10.3494 -10.3494 -10.2912 -10.2912 -10.2870 -10.2870 -4.7665 -4.7665 -3.3555 -3.3555 -3.3294 -3.3294 -0.2368 -0.2368 0.6698 0.6698 0.8876 0.8876 1.0369 1.0369 1.2007 1.2007 1.2260 1.2260 1.9945 1.9945 2.1986 2.1986 2.4506 2.4506 8.3797 8.3797 8.3841 8.3841 8.5716 8.5716 8.8975 8.8975 k = 0.5000 0.5000 0.2500 ( 14996 PWs) bands (ev): -36.5593 -36.5593 -17.8629 -17.8629 -17.4928 -17.4928 -17.4861 -17.4861 -15.9857 -15.9857 -10.3431 -10.3431 -10.2908 -10.2908 -10.2866 -10.2866 -4.7693 -4.7693 -3.3592 -3.3592 -3.3359 -3.3359 -0.2611 -0.2611 0.6825 0.6825 0.8734 0.8734 1.0357 1.0357 1.1833 1.1833 1.2137 1.2137 2.0266 2.0266 2.2350 2.2350 2.4548 2.4548 8.3834 8.3834 8.3891 8.3891 8.5529 8.5529 8.9051 8.9051 k = 0.5000 0.5000 0.2679 ( 15004 PWs) bands (ev): -36.5593 -36.5593 -17.8632 -17.8632 -17.4928 -17.4928 -17.4868 -17.4868 -15.9856 -15.9856 -10.3367 -10.3367 -10.2904 -10.2904 -10.2862 -10.2862 -4.7720 -4.7720 -3.3629 -3.3629 -3.3423 -3.3423 -0.2854 -0.2854 0.6947 0.6947 0.8599 0.8599 1.0337 1.0337 1.1685 1.1685 1.2024 1.2024 2.0571 2.0571 2.2701 2.2701 2.4593 2.4593 8.3855 8.3855 8.3926 8.3926 8.5311 8.5311 8.9125 8.9125 k = 0.5000 0.5000 0.2857 ( 15004 PWs) bands (ev): -36.5593 -36.5593 -17.8635 -17.8635 -17.4928 -17.4928 -17.4876 -17.4876 -15.9855 -15.9855 -10.3304 -10.3304 -10.2900 -10.2900 -10.2859 -10.2859 -4.7748 -4.7748 -3.3665 -3.3665 -3.3486 -3.3486 -0.3095 -0.3095 0.7064 0.7064 0.8472 0.8472 1.0308 1.0308 1.1565 1.1565 1.1921 1.1921 2.0858 2.0858 2.3035 2.3035 2.4641 2.4641 8.3859 8.3859 8.3942 8.3942 8.5074 8.5074 8.9195 8.9195 k = 0.5000 0.5000 0.3036 ( 15012 PWs) bands (ev): -36.5593 -36.5593 -17.8638 -17.8638 -17.4928 -17.4928 -17.4883 -17.4883 -15.9854 -15.9854 -10.3242 -10.3242 -10.2896 -10.2896 -10.2855 -10.2855 -4.7774 -4.7774 -3.3701 -3.3701 -3.3547 -3.3547 -0.3330 -0.3330 0.7173 0.7173 0.8352 0.8352 1.0270 1.0270 1.1472 1.1472 1.1827 1.1827 2.1124 2.1124 2.3352 2.3352 2.4693 2.4693 8.3842 8.3842 8.3937 8.3937 8.4831 8.4831 8.9257 8.9257 k = 0.5000 0.5000 0.3214 ( 15020 PWs) bands (ev): -36.5593 -36.5593 -17.8641 -17.8641 -17.4928 -17.4928 -17.4890 -17.4890 -15.9853 -15.9853 -10.3183 -10.3183 -10.2892 -10.2892 -10.2851 -10.2851 -4.7799 -4.7799 -3.3735 -3.3735 -3.3606 -3.3606 -0.3557 -0.3557 0.7273 0.7273 0.8242 0.8242 1.0223 1.0223 1.1406 1.1406 1.1742 1.1742 2.1369 2.1369 2.3650 2.3650 2.4749 2.4749 8.3806 8.3806 8.3909 8.3909 8.4589 8.4589 8.9310 8.9310 k = 0.5000 0.5000 0.3393 ( 15040 PWs) bands (ev): -36.5593 -36.5593 -17.8644 -17.8644 -17.4927 -17.4927 -17.4896 -17.4896 -15.9852 -15.9852 -10.3128 -10.3128 -10.2888 -10.2888 -10.2848 -10.2848 -4.7823 -4.7823 -3.3767 -3.3767 -3.3661 -3.3661 -0.3772 -0.3772 0.7362 0.7362 0.8141 0.8141 1.0172 1.0172 1.1363 1.1363 1.1667 1.1667 2.1589 2.1589 2.3925 2.3925 2.4806 2.4806 8.3750 8.3750 8.3860 8.3860 8.4357 8.4357 8.9346 8.9347 k = 0.5000 0.5000 0.3571 ( 15048 PWs) bands (ev): -36.5593 -36.5593 -17.8646 -17.8646 -17.4927 -17.4927 -17.4902 -17.4902 -15.9851 -15.9851 -10.3076 -10.3076 -10.2884 -10.2884 -10.2844 -10.2844 -4.7846 -4.7846 -3.3797 -3.3797 -3.3712 -3.3712 -0.3972 -0.3972 0.7441 0.7441 0.8050 0.8050 1.0120 1.0120 1.1338 1.1338 1.1600 1.1600 2.1786 2.1786 2.4177 2.4177 2.4865 2.4865 8.3679 8.3679 8.3792 8.3792 8.4140 8.4140 8.9355 8.9355 k = 0.5000 0.5000 0.3750 ( 15064 PWs) bands (ev): -36.5593 -36.5593 -17.8649 -17.8649 -17.4927 -17.4927 -17.4908 -17.4908 -15.9850 -15.9850 -10.3029 -10.3029 -10.2880 -10.2880 -10.2841 -10.2841 -4.7866 -4.7866 -3.3824 -3.3824 -3.3759 -3.3759 -0.4155 -0.4155 0.7508 0.7508 0.7969 0.7969 1.0069 1.0069 1.1327 1.1327 1.1542 1.1542 2.1957 2.1957 2.4403 2.4403 2.4924 2.4924 8.3597 8.3597 8.3708 8.3708 8.3943 8.3943 8.9304 8.9304 k = 0.5000 0.5000 0.3929 ( 15072 PWs) bands (ev): -36.5593 -36.5593 -17.8651 -17.8651 -17.4927 -17.4927 -17.4913 -17.4913 -15.9850 -15.9850 -10.2989 -10.2989 -10.2875 -10.2875 -10.2839 -10.2839 -4.7884 -4.7884 -3.3849 -3.3849 -3.3800 -3.3800 -0.4319 -0.4319 0.7564 0.7564 0.7899 0.7899 1.0022 1.0022 1.1325 1.1325 1.1492 1.1492 2.2103 2.2103 2.4603 2.4603 2.4981 2.4981 8.3510 8.3510 8.3611 8.3611 8.3773 8.3773 8.9153 8.9153 k = 0.5000 0.5000 0.4107 ( 15064 PWs) bands (ev): -36.5593 -36.5593 -17.8653 -17.8653 -17.4927 -17.4927 -17.4917 -17.4917 -15.9849 -15.9849 -10.2955 -10.2955 -10.2868 -10.2868 -10.2836 -10.2836 -4.7900 -4.7900 -3.3870 -3.3870 -3.3836 -3.3836 -0.4461 -0.4461 0.7609 0.7609 0.7839 0.7839 0.9982 0.9982 1.1330 1.1330 1.1451 1.1451 2.2225 2.2225 2.4775 2.4775 2.5034 2.5034 8.3424 8.3424 8.3506 8.3506 8.3635 8.3635 8.8936 8.8936 k = 0.5000 0.5000 0.4286 ( 15064 PWs) bands (ev): -36.5593 -36.5593 -17.8654 -17.8654 -17.4927 -17.4927 -17.4920 -17.4920 -15.9849 -15.9849 -10.2930 -10.2930 -10.2860 -10.2860 -10.2834 -10.2834 -4.7914 -4.7914 -3.3888 -3.3888 -3.3866 -3.3866 -0.4579 -0.4579 0.7644 0.7644 0.7789 0.7789 0.9948 0.9948 1.1337 1.1337 1.1417 1.1417 2.2323 2.2323 2.4917 2.4917 2.5081 2.5081 8.3345 8.3345 8.3401 8.3401 8.3528 8.3528 8.8723 8.8723 k = 0.5000 0.5000 0.4464 ( 15064 PWs) bands (ev): -36.5593 -36.5593 -17.8655 -17.8655 -17.4927 -17.4927 -17.4923 -17.4923 -15.9848 -15.9848 -10.2914 -10.2914 -10.2850 -10.2850 -10.2833 -10.2833 -4.7924 -4.7924 -3.3902 -3.3902 -3.3889 -3.3889 -0.4673 -0.4673 0.7670 0.7670 0.7751 0.7751 0.9922 0.9922 1.1345 1.1345 1.1392 1.1392 2.2398 2.2398 2.5028 2.5028 2.5120 2.5120 8.3277 8.3277 8.3310 8.3310 8.3448 8.3448 8.8545 8.8545 k = 0.5000 0.5000 0.4643 ( 15064 PWs) bands (ev): -36.5593 -36.5593 -17.8656 -17.8656 -17.4927 -17.4927 -17.4925 -17.4925 -15.9848 -15.9848 -10.2904 -10.2904 -10.2840 -10.2840 -10.2832 -10.2832 -4.7932 -4.7932 -3.3912 -3.3912 -3.3906 -3.3906 -0.4741 -0.4741 0.7687 0.7687 0.7723 0.7723 0.9904 0.9904 1.1352 1.1352 1.1373 1.1373 2.2451 2.2451 2.5109 2.5109 2.5149 2.5149 8.3226 8.3226 8.3241 8.3241 8.3390 8.3390 8.8414 8.8414 k = 0.5000 0.5000 0.4821 ( 15004 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4926 -17.4926 -15.9848 -15.9848 -10.2900 -10.2900 -10.2833 -10.2833 -10.2831 -10.2831 -4.7936 -4.7936 -3.3918 -3.3918 -3.3917 -3.3917 -0.4782 -0.4782 0.7698 0.7698 0.7707 0.7707 0.9893 0.9893 1.1357 1.1357 1.1362 1.1362 2.2482 2.2482 2.5157 2.5157 2.5167 2.5167 8.3194 8.3194 8.3198 8.3198 8.3355 8.3355 8.8334 8.8334 k = 0.5000 0.5000 0.5000 ( 15000 PWs) bands (ev): -36.5593 -36.5593 -17.8657 -17.8657 -17.4927 -17.4927 -17.4927 -17.4927 -15.9848 -15.9848 -10.2899 -10.2899 -10.2831 -10.2831 -10.2831 -10.2831 -4.7938 -4.7938 -3.3920 -3.3920 -3.3920 -3.3920 -0.4796 -0.4796 0.7701 0.7701 0.7701 0.7701 0.9890 0.9890 1.1359 1.1359 1.1359 1.1359 2.2493 2.2493 2.5173 2.5173 2.5173 2.5173 8.3183 8.3183 8.3183 8.3183 8.3343 8.3343 8.8307 8.8307 Writing output data file CsCaBr3.save init_run : 0.63s CPU 1.18s WALL ( 1 calls) electrons : 291.83s CPU 296.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.17s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 291.83s CPU 296.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.13s CPU 0.17s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.17s WALL ( 218 calls) cegterg : 274.65s CPU 276.68s WALL ( 550 calls) Called by sum_band: Called by *egterg: h_psi : 174.00s CPU 175.63s WALL ( 9674 calls) s_psi : 7.23s CPU 7.28s WALL ( 9674 calls) g_psi : 0.80s CPU 0.75s WALL ( 8906 calls) cdiaghg : 54.76s CPU 55.43s WALL ( 9124 calls) cegterg:over : 16.01s CPU 15.87s WALL ( 8906 calls) cegterg:upda : 19.30s CPU 19.33s WALL ( 8906 calls) cegterg:last : 7.58s CPU 7.55s WALL ( 1215 calls) cdiaghg:chol : 3.22s CPU 3.24s WALL ( 9124 calls) cdiaghg:inve : 2.14s CPU 2.03s WALL ( 9124 calls) cdiaghg:para : 3.13s CPU 3.20s WALL ( 18248 calls) Called by h_psi: h_psi:vloc : 152.66s CPU 154.15s WALL ( 9674 calls) h_psi:vnl : 20.62s CPU 20.73s WALL ( 9674 calls) add_vuspsi : 10.90s CPU 10.87s WALL ( 9674 calls) General routines calbec : 9.67s CPU 9.83s WALL ( 9674 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 144.94s CPU 146.10s WALL ( 694108 calls) davcio : 0.22s CPU 0.47s WALL ( 436 calls) Parallel routines fft_scatter : 46.24s CPU 47.01s WALL ( 694123 calls) PWSCF : 5m16.00s CPU 5m46.84s WALL This run was terminated on: 15:57: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=