Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44: 9 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: ./CsCdCl3.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 136 68 18 7188 2542 374 Max 137 69 19 7193 2566 379 Sum 4905 2449 681 258855 91911 13613 bravais-lattice index = 14 lattice parameter (alat) = 9.8266 a.u. unit-cell volume = 948.8696 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.826575 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 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= 238 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0000000 0.0161290 -0.0000000), wk = 0.0042017 k( 3) = ( 0.0000000 0.0322581 -0.0000000), wk = 0.0042017 k( 4) = ( 0.0000000 0.0483871 -0.0000000), wk = 0.0042017 k( 5) = ( 0.0000000 0.0645161 -0.0000000), wk = 0.0042017 k( 6) = ( 0.0000000 0.0806452 -0.0000000), wk = 0.0042017 k( 7) = ( 0.0000000 0.0967742 -0.0000000), wk = 0.0042017 k( 8) = ( 0.0000000 0.1129032 -0.0000000), wk = 0.0042017 k( 9) = ( 0.0000000 0.1290323 -0.0000000), wk = 0.0042017 k( 10) = ( 0.0000000 0.1451613 -0.0000000), wk = 0.0042017 k( 11) = ( 0.0000000 0.1612903 -0.0000000), wk = 0.0042017 k( 12) = ( 0.0000000 0.1774194 -0.0000000), wk = 0.0042017 k( 13) = ( 0.0000000 0.1935484 -0.0000000), wk = 0.0042017 k( 14) = ( 0.0000000 0.2096774 -0.0000000), wk = 0.0042017 k( 15) = ( 0.0000000 0.2258064 -0.0000000), wk = 0.0042017 k( 16) = ( 0.0000000 0.2419355 -0.0000000), wk = 0.0042017 k( 17) = ( 0.0000000 0.2580645 -0.0000000), wk = 0.0042017 k( 18) = ( 0.0000000 0.2741936 -0.0000000), wk = 0.0042017 k( 19) = ( 0.0000000 0.2903226 -0.0000000), wk = 0.0042017 k( 20) = ( 0.0000000 0.3064516 -0.0000000), wk = 0.0042017 k( 21) = ( 0.0000000 0.3225807 -0.0000000), wk = 0.0042017 k( 22) = ( 0.0000000 0.3387097 -0.0000000), wk = 0.0042017 k( 23) = ( 0.0000000 0.3548387 -0.0000000), wk = 0.0042017 k( 24) = ( 0.0000000 0.3709677 -0.0000000), wk = 0.0042017 k( 25) = ( 0.0000000 0.3870968 -0.0000000), wk = 0.0042017 k( 26) = ( 0.0000000 0.4032258 -0.0000000), wk = 0.0042017 k( 27) = ( 0.0000000 0.4193548 -0.0000000), wk = 0.0042017 k( 28) = ( 0.0000000 0.4354839 -0.0000000), wk = 0.0042017 k( 29) = ( 0.0000000 0.4516129 -0.0000000), wk = 0.0042017 k( 30) = ( 0.0000000 0.4677419 -0.0000000), wk = 0.0042017 k( 31) = ( 0.0000000 0.4838710 -0.0000000), wk = 0.0042017 k( 32) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0042017 k( 33) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0042017 k( 34) = ( 0.0161290 0.5000000 -0.0000000), wk = 0.0042017 k( 35) = ( 0.0322581 0.5000000 -0.0000000), wk = 0.0042017 k( 36) = ( 0.0483871 0.5000000 -0.0000000), wk = 0.0042017 k( 37) = ( 0.0645161 0.5000000 -0.0000000), wk = 0.0042017 k( 38) = ( 0.0806452 0.5000000 -0.0000000), wk = 0.0042017 k( 39) = ( 0.0967742 0.5000000 -0.0000000), wk = 0.0042017 k( 40) = ( 0.1129032 0.5000000 -0.0000000), wk = 0.0042017 k( 41) = ( 0.1290323 0.5000000 -0.0000000), wk = 0.0042017 k( 42) = ( 0.1451613 0.5000000 -0.0000000), wk = 0.0042017 k( 43) = ( 0.1612903 0.5000000 -0.0000000), wk = 0.0042017 k( 44) = ( 0.1774194 0.5000000 -0.0000000), wk = 0.0042017 k( 45) = ( 0.1935484 0.5000000 -0.0000000), wk = 0.0042017 k( 46) = ( 0.2096774 0.5000000 -0.0000000), wk = 0.0042017 k( 47) = ( 0.2258064 0.5000000 -0.0000000), wk = 0.0042017 k( 48) = ( 0.2419355 0.5000000 -0.0000000), wk = 0.0042017 k( 49) = ( 0.2580645 0.5000000 -0.0000000), wk = 0.0042017 k( 50) = ( 0.2741936 0.5000000 -0.0000000), wk = 0.0042017 k( 51) = ( 0.2903226 0.5000000 -0.0000000), wk = 0.0042017 k( 52) = ( 0.3064516 0.5000000 -0.0000000), wk = 0.0042017 k( 53) = ( 0.3225807 0.5000000 -0.0000000), wk = 0.0042017 k( 54) = ( 0.3387097 0.5000000 -0.0000000), wk = 0.0042017 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0042017 k( 56) = ( 0.3709677 0.5000000 -0.0000000), wk = 0.0042017 k( 57) = ( 0.3870968 0.5000000 -0.0000000), wk = 0.0042017 k( 58) = ( 0.4032258 0.5000000 -0.0000000), wk = 0.0042017 k( 59) = ( 0.4193548 0.5000000 -0.0000000), wk = 0.0042017 k( 60) = ( 0.4354839 0.5000000 -0.0000000), wk = 0.0042017 k( 61) = ( 0.4516129 0.5000000 -0.0000000), wk = 0.0042017 k( 62) = ( 0.4677419 0.5000000 -0.0000000), wk = 0.0042017 k( 63) = ( 0.4838710 0.5000000 -0.0000000), wk = 0.0042017 k( 64) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 65) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 66) = ( 0.4883721 0.4883721 -0.0000000), wk = 0.0042017 k( 67) = ( 0.4767442 0.4767442 -0.0000000), wk = 0.0042017 k( 68) = ( 0.4651163 0.4651163 -0.0000000), wk = 0.0042017 k( 69) = ( 0.4534884 0.4534884 -0.0000000), wk = 0.0042017 k( 70) = ( 0.4418605 0.4418605 -0.0000000), wk = 0.0042017 k( 71) = ( 0.4302326 0.4302326 -0.0000000), wk = 0.0042017 k( 72) = ( 0.4186047 0.4186046 -0.0000000), wk = 0.0042017 k( 73) = ( 0.4069767 0.4069767 -0.0000000), wk = 0.0042017 k( 74) = ( 0.3953488 0.3953488 -0.0000000), wk = 0.0042017 k( 75) = ( 0.3837209 0.3837209 -0.0000000), wk = 0.0042017 k( 76) = ( 0.3720930 0.3720930 -0.0000000), wk = 0.0042017 k( 77) = ( 0.3604651 0.3604651 -0.0000000), wk = 0.0042017 k( 78) = ( 0.3488372 0.3488372 -0.0000000), wk = 0.0042017 k( 79) = ( 0.3372093 0.3372093 -0.0000000), wk = 0.0042017 k( 80) = ( 0.3255814 0.3255814 -0.0000000), wk = 0.0042017 k( 81) = ( 0.3139535 0.3139535 -0.0000000), wk = 0.0042017 k( 82) = ( 0.3023256 0.3023256 -0.0000000), wk = 0.0042017 k( 83) = ( 0.2906977 0.2906977 -0.0000000), wk = 0.0042017 k( 84) = ( 0.2790698 0.2790698 -0.0000000), wk = 0.0042017 k( 85) = ( 0.2674419 0.2674419 -0.0000000), wk = 0.0042017 k( 86) = ( 0.2558140 0.2558140 -0.0000000), wk = 0.0042017 k( 87) = ( 0.2441860 0.2441860 -0.0000000), wk = 0.0042017 k( 88) = ( 0.2325581 0.2325581 -0.0000000), wk = 0.0042017 k( 89) = ( 0.2209302 0.2209302 -0.0000000), wk = 0.0042017 k( 90) = ( 0.2093023 0.2093023 -0.0000000), wk = 0.0042017 k( 91) = ( 0.1976744 0.1976744 -0.0000000), wk = 0.0042017 k( 92) = ( 0.1860465 0.1860465 -0.0000000), wk = 0.0042017 k( 93) = ( 0.1744186 0.1744186 -0.0000000), wk = 0.0042017 k( 94) = ( 0.1627907 0.1627907 -0.0000000), wk = 0.0042017 k( 95) = ( 0.1511628 0.1511628 -0.0000000), wk = 0.0042017 k( 96) = ( 0.1395349 0.1395349 -0.0000000), wk = 0.0042017 k( 97) = ( 0.1279070 0.1279070 -0.0000000), wk = 0.0042017 k( 98) = ( 0.1162791 0.1162791 -0.0000000), wk = 0.0042017 k( 99) = ( 0.1046512 0.1046512 -0.0000000), wk = 0.0042017 k( 100) = ( 0.0930233 0.0930233 -0.0000000), wk = 0.0042017 k( 101) = ( 0.0813954 0.0813953 -0.0000000), wk = 0.0042017 k( 102) = ( 0.0697674 0.0697674 -0.0000000), wk = 0.0042017 k( 103) = ( 0.0581395 0.0581395 -0.0000000), wk = 0.0042017 k( 104) = ( 0.0465116 0.0465116 -0.0000000), wk = 0.0042017 k( 105) = ( 0.0348837 0.0348837 -0.0000000), wk = 0.0042017 k( 106) = ( 0.0232558 0.0232558 -0.0000000), wk = 0.0042017 k( 107) = ( 0.0116279 0.0116279 -0.0000000), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 110) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0042017 k( 111) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0042017 k( 112) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0042017 k( 113) = ( 0.0377359 0.0377358 0.0377358), wk = 0.0042017 k( 114) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0042017 k( 115) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0042017 k( 116) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0042017 k( 117) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0042017 k( 118) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0042017 k( 119) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0042017 k( 120) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0042017 k( 121) = ( 0.1132076 0.1132075 0.1132075), wk = 0.0042017 k( 122) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0042017 k( 123) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0042017 k( 124) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0042017 k( 125) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0042017 k( 126) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0042017 k( 127) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0042017 k( 128) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0042017 k( 129) = ( 0.1886792 0.1886792 0.1886792), wk = 0.0042017 k( 130) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0042017 k( 131) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0042017 k( 132) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0042017 k( 133) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0042017 k( 134) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0042017 k( 135) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0042017 k( 136) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0042017 k( 137) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0042017 k( 138) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0042017 k( 139) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0042017 k( 140) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0042017 k( 141) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0042017 k( 142) = ( 0.3113207 0.3113207 0.3113207), wk = 0.0042017 k( 143) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0042017 k( 144) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0042017 k( 145) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0042017 k( 146) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0042017 k( 147) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0042017 k( 148) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0042017 k( 149) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0042017 k( 150) = ( 0.3867925 0.3867924 0.3867924), wk = 0.0042017 k( 151) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0042017 k( 152) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0042017 k( 153) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0042017 k( 154) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0042017 k( 155) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0042017 k( 156) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0042017 k( 157) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0042017 k( 158) = ( 0.4622641 0.4622641 0.4622641), wk = 0.0042017 k( 159) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0042017 k( 160) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0042017 k( 161) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0042017 k( 162) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 164) = ( 0.4883721 0.5000000 0.4883721), wk = 0.0042017 k( 165) = ( 0.4767442 0.5000000 0.4767442), wk = 0.0042017 k( 166) = ( 0.4651163 0.5000000 0.4651163), wk = 0.0042017 k( 167) = ( 0.4534884 0.5000000 0.4534884), wk = 0.0042017 k( 168) = ( 0.4418605 0.5000000 0.4418605), wk = 0.0042017 k( 169) = ( 0.4302326 0.5000000 0.4302326), wk = 0.0042017 k( 170) = ( 0.4186047 0.5000000 0.4186046), wk = 0.0042017 k( 171) = ( 0.4069767 0.5000000 0.4069767), wk = 0.0042017 k( 172) = ( 0.3953488 0.5000000 0.3953488), wk = 0.0042017 k( 173) = ( 0.3837209 0.5000000 0.3837209), wk = 0.0042017 k( 174) = ( 0.3720930 0.5000000 0.3720930), wk = 0.0042017 k( 175) = ( 0.3604651 0.5000000 0.3604651), wk = 0.0042017 k( 176) = ( 0.3488372 0.5000000 0.3488372), wk = 0.0042017 k( 177) = ( 0.3372093 0.5000000 0.3372093), wk = 0.0042017 k( 178) = ( 0.3255814 0.5000000 0.3255814), wk = 0.0042017 k( 179) = ( 0.3139535 0.5000000 0.3139535), wk = 0.0042017 k( 180) = ( 0.3023256 0.5000000 0.3023256), wk = 0.0042017 k( 181) = ( 0.2906977 0.5000000 0.2906977), wk = 0.0042017 k( 182) = ( 0.2790698 0.5000000 0.2790698), wk = 0.0042017 k( 183) = ( 0.2674419 0.5000000 0.2674419), wk = 0.0042017 k( 184) = ( 0.2558140 0.5000000 0.2558139), wk = 0.0042017 k( 185) = ( 0.2441860 0.5000000 0.2441860), wk = 0.0042017 k( 186) = ( 0.2325581 0.5000000 0.2325581), wk = 0.0042017 k( 187) = ( 0.2209302 0.5000000 0.2209302), wk = 0.0042017 k( 188) = ( 0.2093023 0.5000000 0.2093023), wk = 0.0042017 k( 189) = ( 0.1976744 0.5000000 0.1976744), wk = 0.0042017 k( 190) = ( 0.1860465 0.5000000 0.1860465), wk = 0.0042017 k( 191) = ( 0.1744186 0.5000000 0.1744186), wk = 0.0042017 k( 192) = ( 0.1627907 0.5000000 0.1627907), wk = 0.0042017 k( 193) = ( 0.1511628 0.5000000 0.1511628), wk = 0.0042017 k( 194) = ( 0.1395349 0.5000000 0.1395349), wk = 0.0042017 k( 195) = ( 0.1279070 0.5000000 0.1279070), wk = 0.0042017 k( 196) = ( 0.1162791 0.5000000 0.1162791), wk = 0.0042017 k( 197) = ( 0.1046512 0.5000000 0.1046512), wk = 0.0042017 k( 198) = ( 0.0930233 0.5000000 0.0930233), wk = 0.0042017 k( 199) = ( 0.0813954 0.5000000 0.0813953), wk = 0.0042017 k( 200) = ( 0.0697674 0.5000000 0.0697674), wk = 0.0042017 k( 201) = ( 0.0581395 0.5000000 0.0581395), wk = 0.0042017 k( 202) = ( 0.0465116 0.5000000 0.0465116), wk = 0.0042017 k( 203) = ( 0.0348837 0.5000000 0.0348837), wk = 0.0042017 k( 204) = ( 0.0232558 0.5000000 0.0232558), wk = 0.0042017 k( 205) = ( 0.0116279 0.5000000 0.0116279), wk = 0.0042017 k( 206) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0042017 k( 207) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 208) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0042017 k( 209) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0042017 k( 210) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0042017 k( 211) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0042017 k( 212) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0042017 k( 213) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0042017 k( 214) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0042017 k( 215) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0042017 k( 216) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0042017 k( 217) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0042017 k( 218) = ( 0.5000000 0.5000000 0.1774193), wk = 0.0042017 k( 219) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0042017 k( 220) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0042017 k( 221) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0042017 k( 222) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0042017 k( 223) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0042017 k( 224) = ( 0.5000000 0.5000000 0.2741935), wk = 0.0042017 k( 225) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0042017 k( 226) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0042017 k( 227) = ( 0.5000000 0.5000000 0.3225806), wk = 0.0042017 k( 228) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0042017 k( 229) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0042017 k( 230) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0042017 k( 231) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0042017 k( 232) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0042017 k( 233) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0042017 k( 234) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0042017 k( 235) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0042017 k( 236) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0042017 k( 237) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0042017 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0000000 0.0161290 0.0000000), wk = 0.0042017 k( 3) = ( 0.0000000 0.0322581 0.0000000), wk = 0.0042017 k( 4) = ( 0.0000000 0.0483871 0.0000000), wk = 0.0042017 k( 5) = ( 0.0000000 0.0645161 0.0000000), wk = 0.0042017 k( 6) = ( 0.0000000 0.0806452 0.0000000), wk = 0.0042017 k( 7) = ( 0.0000000 0.0967742 0.0000000), wk = 0.0042017 k( 8) = ( 0.0000000 0.1129032 0.0000000), wk = 0.0042017 k( 9) = ( 0.0000000 0.1290323 0.0000000), wk = 0.0042017 k( 10) = ( 0.0000000 0.1451613 0.0000000), wk = 0.0042017 k( 11) = ( 0.0000000 0.1612903 0.0000000), wk = 0.0042017 k( 12) = ( 0.0000000 0.1774194 0.0000000), wk = 0.0042017 k( 13) = ( 0.0000000 0.1935484 0.0000000), wk = 0.0042017 k( 14) = ( 0.0000000 0.2096774 0.0000000), wk = 0.0042017 k( 15) = ( 0.0000000 0.2258064 0.0000000), wk = 0.0042017 k( 16) = ( 0.0000000 0.2419355 0.0000000), wk = 0.0042017 k( 17) = ( 0.0000000 0.2580645 0.0000000), wk = 0.0042017 k( 18) = ( 0.0000000 0.2741936 0.0000000), wk = 0.0042017 k( 19) = ( 0.0000000 0.2903226 0.0000000), wk = 0.0042017 k( 20) = ( 0.0000000 0.3064516 0.0000000), wk = 0.0042017 k( 21) = ( 0.0000000 0.3225807 0.0000000), wk = 0.0042017 k( 22) = ( 0.0000000 0.3387097 0.0000000), wk = 0.0042017 k( 23) = ( 0.0000000 0.3548387 0.0000000), wk = 0.0042017 k( 24) = ( 0.0000000 0.3709677 0.0000000), wk = 0.0042017 k( 25) = ( 0.0000000 0.3870968 0.0000000), wk = 0.0042017 k( 26) = ( 0.0000000 0.4032258 0.0000000), wk = 0.0042017 k( 27) = ( 0.0000000 0.4193548 0.0000000), wk = 0.0042017 k( 28) = ( 0.0000000 0.4354839 0.0000000), wk = 0.0042017 k( 29) = ( 0.0000000 0.4516129 0.0000000), wk = 0.0042017 k( 30) = ( 0.0000000 0.4677419 0.0000000), wk = 0.0042017 k( 31) = ( 0.0000000 0.4838710 0.0000000), wk = 0.0042017 k( 32) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042017 k( 33) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042017 k( 34) = ( 0.0161290 0.5000000 0.0000000), wk = 0.0042017 k( 35) = ( 0.0322581 0.5000000 0.0000000), wk = 0.0042017 k( 36) = ( 0.0483871 0.5000000 0.0000000), wk = 0.0042017 k( 37) = ( 0.0645161 0.5000000 0.0000000), wk = 0.0042017 k( 38) = ( 0.0806452 0.5000000 0.0000000), wk = 0.0042017 k( 39) = ( 0.0967742 0.5000000 0.0000000), wk = 0.0042017 k( 40) = ( 0.1129032 0.5000000 0.0000000), wk = 0.0042017 k( 41) = ( 0.1290323 0.5000000 0.0000000), wk = 0.0042017 k( 42) = ( 0.1451613 0.5000000 0.0000000), wk = 0.0042017 k( 43) = ( 0.1612903 0.5000000 0.0000000), wk = 0.0042017 k( 44) = ( 0.1774194 0.5000000 0.0000000), wk = 0.0042017 k( 45) = ( 0.1935484 0.5000000 0.0000000), wk = 0.0042017 k( 46) = ( 0.2096774 0.5000000 0.0000000), wk = 0.0042017 k( 47) = ( 0.2258064 0.5000000 0.0000000), wk = 0.0042017 k( 48) = ( 0.2419355 0.5000000 0.0000000), wk = 0.0042017 k( 49) = ( 0.2580645 0.5000000 0.0000000), wk = 0.0042017 k( 50) = ( 0.2741936 0.5000000 0.0000000), wk = 0.0042017 k( 51) = ( 0.2903226 0.5000000 0.0000000), wk = 0.0042017 k( 52) = ( 0.3064516 0.5000000 0.0000000), wk = 0.0042017 k( 53) = ( 0.3225807 0.5000000 0.0000000), wk = 0.0042017 k( 54) = ( 0.3387097 0.5000000 0.0000000), wk = 0.0042017 k( 55) = ( 0.3548387 0.5000000 -0.0000000), wk = 0.0042017 k( 56) = ( 0.3709677 0.5000000 0.0000000), wk = 0.0042017 k( 57) = ( 0.3870968 0.5000000 0.0000000), wk = 0.0042017 k( 58) = ( 0.4032258 0.5000000 0.0000000), wk = 0.0042017 k( 59) = ( 0.4193548 0.5000000 0.0000000), wk = 0.0042017 k( 60) = ( 0.4354839 0.5000000 0.0000000), wk = 0.0042017 k( 61) = ( 0.4516129 0.5000000 0.0000000), wk = 0.0042017 k( 62) = ( 0.4677419 0.5000000 0.0000000), wk = 0.0042017 k( 63) = ( 0.4838710 0.5000000 0.0000000), wk = 0.0042017 k( 64) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042017 k( 65) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042017 k( 66) = ( 0.4883721 0.4883721 0.0000000), wk = 0.0042017 k( 67) = ( 0.4767442 0.4767442 0.0000000), wk = 0.0042017 k( 68) = ( 0.4651163 0.4651163 0.0000000), wk = 0.0042017 k( 69) = ( 0.4534884 0.4534884 0.0000000), wk = 0.0042017 k( 70) = ( 0.4418605 0.4418605 0.0000000), wk = 0.0042017 k( 71) = ( 0.4302326 0.4302326 0.0000000), wk = 0.0042017 k( 72) = ( 0.4186047 0.4186047 0.0000000), wk = 0.0042017 k( 73) = ( 0.4069767 0.4069767 0.0000000), wk = 0.0042017 k( 74) = ( 0.3953488 0.3953488 0.0000000), wk = 0.0042017 k( 75) = ( 0.3837209 0.3837209 0.0000000), wk = 0.0042017 k( 76) = ( 0.3720930 0.3720930 0.0000000), wk = 0.0042017 k( 77) = ( 0.3604651 0.3604651 -0.0000000), wk = 0.0042017 k( 78) = ( 0.3488372 0.3488372 0.0000000), wk = 0.0042017 k( 79) = ( 0.3372093 0.3372093 0.0000000), wk = 0.0042017 k( 80) = ( 0.3255814 0.3255814 0.0000000), wk = 0.0042017 k( 81) = ( 0.3139535 0.3139535 -0.0000000), wk = 0.0042017 k( 82) = ( 0.3023256 0.3023256 -0.0000000), wk = 0.0042017 k( 83) = ( 0.2906977 0.2906977 0.0000000), wk = 0.0042017 k( 84) = ( 0.2790698 0.2790698 0.0000000), wk = 0.0042017 k( 85) = ( 0.2674419 0.2674419 0.0000000), wk = 0.0042017 k( 86) = ( 0.2558140 0.2558140 0.0000000), wk = 0.0042017 k( 87) = ( 0.2441860 0.2441860 0.0000000), wk = 0.0042017 k( 88) = ( 0.2325581 0.2325581 0.0000000), wk = 0.0042017 k( 89) = ( 0.2209302 0.2209302 0.0000000), wk = 0.0042017 k( 90) = ( 0.2093023 0.2093023 -0.0000000), wk = 0.0042017 k( 91) = ( 0.1976744 0.1976744 0.0000000), wk = 0.0042017 k( 92) = ( 0.1860465 0.1860465 0.0000000), wk = 0.0042017 k( 93) = ( 0.1744186 0.1744186 -0.0000000), wk = 0.0042017 k( 94) = ( 0.1627907 0.1627907 0.0000000), wk = 0.0042017 k( 95) = ( 0.1511628 0.1511628 -0.0000000), wk = 0.0042017 k( 96) = ( 0.1395349 0.1395349 0.0000000), wk = 0.0042017 k( 97) = ( 0.1279070 0.1279070 0.0000000), wk = 0.0042017 k( 98) = ( 0.1162791 0.1162791 0.0000000), wk = 0.0042017 k( 99) = ( 0.1046512 0.1046512 0.0000000), wk = 0.0042017 k( 100) = ( 0.0930233 0.0930233 -0.0000000), wk = 0.0042017 k( 101) = ( 0.0813954 0.0813954 0.0000000), wk = 0.0042017 k( 102) = ( 0.0697674 0.0697674 0.0000000), wk = 0.0042017 k( 103) = ( 0.0581395 0.0581395 0.0000000), wk = 0.0042017 k( 104) = ( 0.0465116 0.0465116 -0.0000000), wk = 0.0042017 k( 105) = ( 0.0348837 0.0348837 0.0000000), wk = 0.0042017 k( 106) = ( 0.0232558 0.0232558 -0.0000000), wk = 0.0042017 k( 107) = ( 0.0116279 0.0116279 0.0000000), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 110) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0042017 k( 111) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0042017 k( 112) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0042017 k( 113) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0042017 k( 114) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0042017 k( 115) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0042017 k( 116) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0042017 k( 117) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0042017 k( 118) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0042017 k( 119) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0042017 k( 120) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0042017 k( 121) = ( 0.1132076 0.1132076 0.1132076), wk = 0.0042017 k( 122) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0042017 k( 123) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0042017 k( 124) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0042017 k( 125) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0042017 k( 126) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0042017 k( 127) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0042017 k( 128) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0042017 k( 129) = ( 0.1886792 0.1886792 0.1886792), wk = 0.0042017 k( 130) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0042017 k( 131) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0042017 k( 132) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0042017 k( 133) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0042017 k( 134) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0042017 k( 135) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0042017 k( 136) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0042017 k( 137) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0042017 k( 138) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0042017 k( 139) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0042017 k( 140) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0042017 k( 141) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0042017 k( 142) = ( 0.3113207 0.3113207 0.3113207), wk = 0.0042017 k( 143) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0042017 k( 144) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0042017 k( 145) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0042017 k( 146) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0042017 k( 147) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0042017 k( 148) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0042017 k( 149) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0042017 k( 150) = ( 0.3867925 0.3867925 0.3867925), wk = 0.0042017 k( 151) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0042017 k( 152) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0042017 k( 153) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0042017 k( 154) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0042017 k( 155) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0042017 k( 156) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0042017 k( 157) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0042017 k( 158) = ( 0.4622641 0.4622641 0.4622641), wk = 0.0042017 k( 159) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0042017 k( 160) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0042017 k( 161) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0042017 k( 162) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 164) = ( 0.4883721 0.5000000 0.4883721), wk = 0.0042017 k( 165) = ( 0.4767442 0.5000000 0.4767442), wk = 0.0042017 k( 166) = ( 0.4651163 0.5000000 0.4651163), wk = 0.0042017 k( 167) = ( 0.4534884 0.5000000 0.4534884), wk = 0.0042017 k( 168) = ( 0.4418605 0.5000000 0.4418605), wk = 0.0042017 k( 169) = ( 0.4302326 0.5000000 0.4302326), wk = 0.0042017 k( 170) = ( 0.4186047 0.5000000 0.4186047), wk = 0.0042017 k( 171) = ( 0.4069767 0.5000000 0.4069767), wk = 0.0042017 k( 172) = ( 0.3953488 0.5000000 0.3953488), wk = 0.0042017 k( 173) = ( 0.3837209 0.5000000 0.3837209), wk = 0.0042017 k( 174) = ( 0.3720930 0.5000000 0.3720930), wk = 0.0042017 k( 175) = ( 0.3604651 0.5000000 0.3604651), wk = 0.0042017 k( 176) = ( 0.3488372 0.5000000 0.3488372), wk = 0.0042017 k( 177) = ( 0.3372093 0.5000000 0.3372093), wk = 0.0042017 k( 178) = ( 0.3255814 0.5000000 0.3255814), wk = 0.0042017 k( 179) = ( 0.3139535 0.5000000 0.3139535), wk = 0.0042017 k( 180) = ( 0.3023256 0.5000000 0.3023256), wk = 0.0042017 k( 181) = ( 0.2906977 0.5000000 0.2906977), wk = 0.0042017 k( 182) = ( 0.2790698 0.5000000 0.2790698), wk = 0.0042017 k( 183) = ( 0.2674419 0.5000000 0.2674419), wk = 0.0042017 k( 184) = ( 0.2558140 0.5000000 0.2558140), wk = 0.0042017 k( 185) = ( 0.2441860 0.5000000 0.2441860), wk = 0.0042017 k( 186) = ( 0.2325581 0.5000000 0.2325581), wk = 0.0042017 k( 187) = ( 0.2209302 0.5000000 0.2209302), wk = 0.0042017 k( 188) = ( 0.2093023 0.5000000 0.2093023), wk = 0.0042017 k( 189) = ( 0.1976744 0.5000000 0.1976744), wk = 0.0042017 k( 190) = ( 0.1860465 0.5000000 0.1860465), wk = 0.0042017 k( 191) = ( 0.1744186 0.5000000 0.1744186), wk = 0.0042017 k( 192) = ( 0.1627907 0.5000000 0.1627907), wk = 0.0042017 k( 193) = ( 0.1511628 0.5000000 0.1511628), wk = 0.0042017 k( 194) = ( 0.1395349 0.5000000 0.1395349), wk = 0.0042017 k( 195) = ( 0.1279070 0.5000000 0.1279070), wk = 0.0042017 k( 196) = ( 0.1162791 0.5000000 0.1162791), wk = 0.0042017 k( 197) = ( 0.1046512 0.5000000 0.1046512), wk = 0.0042017 k( 198) = ( 0.0930233 0.5000000 0.0930233), wk = 0.0042017 k( 199) = ( 0.0813954 0.5000000 0.0813954), wk = 0.0042017 k( 200) = ( 0.0697674 0.5000000 0.0697674), wk = 0.0042017 k( 201) = ( 0.0581395 0.5000000 0.0581395), wk = 0.0042017 k( 202) = ( 0.0465116 0.5000000 0.0465116), wk = 0.0042017 k( 203) = ( 0.0348837 0.5000000 0.0348837), wk = 0.0042017 k( 204) = ( 0.0232558 0.5000000 0.0232558), wk = 0.0042017 k( 205) = ( 0.0116279 0.5000000 0.0116279), wk = 0.0042017 k( 206) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0042017 k( 207) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0042017 k( 208) = ( 0.5000000 0.5000000 0.0161290), wk = 0.0042017 k( 209) = ( 0.5000000 0.5000000 0.0322581), wk = 0.0042017 k( 210) = ( 0.5000000 0.5000000 0.0483871), wk = 0.0042017 k( 211) = ( 0.5000000 0.5000000 0.0645161), wk = 0.0042017 k( 212) = ( 0.5000000 0.5000000 0.0806452), wk = 0.0042017 k( 213) = ( 0.5000000 0.5000000 0.0967742), wk = 0.0042017 k( 214) = ( 0.5000000 0.5000000 0.1129032), wk = 0.0042017 k( 215) = ( 0.5000000 0.5000000 0.1290323), wk = 0.0042017 k( 216) = ( 0.5000000 0.5000000 0.1451613), wk = 0.0042017 k( 217) = ( 0.5000000 0.5000000 0.1612903), wk = 0.0042017 k( 218) = ( 0.5000000 0.5000000 0.1774194), wk = 0.0042017 k( 219) = ( 0.5000000 0.5000000 0.1935484), wk = 0.0042017 k( 220) = ( 0.5000000 0.5000000 0.2096774), wk = 0.0042017 k( 221) = ( 0.5000000 0.5000000 0.2258064), wk = 0.0042017 k( 222) = ( 0.5000000 0.5000000 0.2419355), wk = 0.0042017 k( 223) = ( 0.5000000 0.5000000 0.2580645), wk = 0.0042017 k( 224) = ( 0.5000000 0.5000000 0.2741936), wk = 0.0042017 k( 225) = ( 0.5000000 0.5000000 0.2903226), wk = 0.0042017 k( 226) = ( 0.5000000 0.5000000 0.3064516), wk = 0.0042017 k( 227) = ( 0.5000000 0.5000000 0.3225807), wk = 0.0042017 k( 228) = ( 0.5000000 0.5000000 0.3387097), wk = 0.0042017 k( 229) = ( 0.5000000 0.5000000 0.3548387), wk = 0.0042017 k( 230) = ( 0.5000000 0.5000000 0.3709677), wk = 0.0042017 k( 231) = ( 0.5000000 0.5000000 0.3870968), wk = 0.0042017 k( 232) = ( 0.5000000 0.5000000 0.4032258), wk = 0.0042017 k( 233) = ( 0.5000000 0.5000000 0.4193548), wk = 0.0042017 k( 234) = ( 0.5000000 0.5000000 0.4354839), wk = 0.0042017 k( 235) = ( 0.5000000 0.5000000 0.4516129), wk = 0.0042017 k( 236) = ( 0.5000000 0.5000000 0.4677419), wk = 0.0042017 k( 237) = ( 0.5000000 0.5000000 0.4838710), wk = 0.0042017 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 Dense grid: 258855 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 91911 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 650, 50) NL pseudopotentials 0.98 Mb ( 325, 198) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 7190) G-vector shells 0.01 Mb ( 1143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 650, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.30 Mb ( 198, 2, 50) The potential is recalculated from file : ./CsCdCl3.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.4 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 6.2 secs Computing kpt #: 4 total cpu time spent up to now is 7.2 secs Computing kpt #: 5 total cpu time spent up to now is 8.0 secs Computing kpt #: 6 total cpu time spent up to now is 8.9 secs Computing kpt #: 7 total cpu time spent up to now is 9.8 secs Computing kpt #: 8 total cpu time spent up to now is 10.7 secs Computing kpt #: 9 total cpu time spent up to now is 11.5 secs Computing kpt #: 10 total cpu time spent up to now is 12.4 secs Computing kpt #: 11 total cpu time spent up to now is 13.3 secs Computing kpt #: 12 total cpu time spent up to now is 14.1 secs Computing kpt #: 13 total cpu time spent up to now is 15.0 secs Computing kpt #: 14 total cpu time spent up to now is 15.8 secs Computing kpt #: 15 total cpu time spent up to now is 16.7 secs Computing kpt #: 16 total cpu time spent up to now is 17.5 secs Computing kpt #: 17 total cpu time spent up to now is 18.4 secs Computing kpt #: 18 total cpu time spent up to now is 19.2 secs Computing kpt #: 19 total cpu time spent up to now is 20.1 secs Computing kpt #: 20 total cpu time spent up to now is 20.9 secs Computing kpt #: 21 total cpu time spent up to now is 21.9 secs Computing kpt #: 22 total cpu time spent up to now is 23.2 secs Computing kpt #: 23 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 25.5 secs Computing kpt #: 24 total cpu time spent up to now is 27.1 secs Computing kpt #: 25 total cpu time spent up to now is 28.5 secs Computing kpt #: 26 total cpu time spent up to now is 29.8 secs Computing kpt #: 27 total cpu time spent up to now is 31.1 secs Computing kpt #: 28 total cpu time spent up to now is 32.5 secs Computing kpt #: 29 total cpu time spent up to now is 33.8 secs Computing kpt #: 30 total cpu time spent up to now is 34.9 secs Computing kpt #: 31 total cpu time spent up to now is 36.1 secs Computing kpt #: 32 total cpu time spent up to now is 37.2 secs Computing kpt #: 33 total cpu time spent up to now is 38.4 secs Computing kpt #: 34 total cpu time spent up to now is 39.6 secs Computing kpt #: 35 total cpu time spent up to now is 40.8 secs Computing kpt #: 36 total cpu time spent up to now is 41.9 secs Computing kpt #: 37 total cpu time spent up to now is 43.1 secs Computing kpt #: 38 total cpu time spent up to now is 44.4 secs Computing kpt #: 39 total cpu time spent up to now is 45.7 secs Computing kpt #: 40 total cpu time spent up to now is 47.2 secs Computing kpt #: 41 total cpu time spent up to now is 48.5 secs Computing kpt #: 42 total cpu time spent up to now is 50.1 secs Computing kpt #: 43 total cpu time spent up to now is 52.0 secs Computing kpt #: 44 total cpu time spent up to now is 53.9 secs Computing kpt #: 45 total cpu time spent up to now is 55.8 secs Computing kpt #: 46 total cpu time spent up to now is 57.2 secs Computing kpt #: 47 total cpu time spent up to now is 58.5 secs Computing kpt #: 48 total cpu time spent up to now is 60.0 secs Computing kpt #: 49 total cpu time spent up to now is 61.3 secs Computing kpt #: 50 total cpu time spent up to now is 62.7 secs Computing kpt #: 51 total cpu time spent up to now is 63.8 secs Computing kpt #: 52 total cpu time spent up to now is 65.0 secs Computing kpt #: 53 total cpu time spent up to now is 66.2 secs Computing kpt #: 54 total cpu time spent up to now is 67.3 secs Computing kpt #: 55 total cpu time spent up to now is 68.5 secs Computing kpt #: 56 total cpu time spent up to now is 69.7 secs Computing kpt #: 57 total cpu time spent up to now is 70.9 secs Computing kpt #: 58 total cpu time spent up to now is 72.2 secs Computing kpt #: 59 total cpu time spent up to now is 73.5 secs Computing kpt #: 60 total cpu time spent up to now is 74.6 secs Computing kpt #: 61 total cpu time spent up to now is 75.8 secs Computing kpt #: 62 total cpu time spent up to now is 77.0 secs Computing kpt #: 63 total cpu time spent up to now is 78.1 secs Computing kpt #: 64 total cpu time spent up to now is 79.2 secs Computing kpt #: 65 total cpu time spent up to now is 80.3 secs Computing kpt #: 66 total cpu time spent up to now is 81.4 secs Computing kpt #: 67 total cpu time spent up to now is 82.5 secs Computing kpt #: 68 total cpu time spent up to now is 83.7 secs Computing kpt #: 69 total cpu time spent up to now is 85.0 secs Computing kpt #: 70 total cpu time spent up to now is 86.2 secs Computing kpt #: 71 total cpu time spent up to now is 87.5 secs Computing kpt #: 72 total cpu time spent up to now is 88.8 secs Computing kpt #: 73 total cpu time spent up to now is 90.0 secs Computing kpt #: 74 total cpu time spent up to now is 91.2 secs Computing kpt #: 75 total cpu time spent up to now is 92.4 secs Computing kpt #: 76 total cpu time spent up to now is 93.6 secs Computing kpt #: 77 total cpu time spent up to now is 94.9 secs Computing kpt #: 78 total cpu time spent up to now is 96.1 secs Computing kpt #: 79 total cpu time spent up to now is 97.3 secs Computing kpt #: 80 total cpu time spent up to now is 98.5 secs Computing kpt #: 81 total cpu time spent up to now is 99.7 secs Computing kpt #: 82 total cpu time spent up to now is 100.8 secs Computing kpt #: 83 total cpu time spent up to now is 101.9 secs Computing kpt #: 84 total cpu time spent up to now is 103.0 secs Computing kpt #: 85 total cpu time spent up to now is 104.1 secs Computing kpt #: 86 total cpu time spent up to now is 105.1 secs Computing kpt #: 87 total cpu time spent up to now is 106.1 secs Computing kpt #: 88 total cpu time spent up to now is 107.1 secs Computing kpt #: 89 total cpu time spent up to now is 108.1 secs Computing kpt #: 90 total cpu time spent up to now is 109.1 secs Computing kpt #: 91 total cpu time spent up to now is 110.1 secs Computing kpt #: 92 total cpu time spent up to now is 110.9 secs Computing kpt #: 93 total cpu time spent up to now is 111.8 secs Computing kpt #: 94 total cpu time spent up to now is 112.6 secs Computing kpt #: 95 total cpu time spent up to now is 113.5 secs Computing kpt #: 96 total cpu time spent up to now is 114.3 secs Computing kpt #: 97 total cpu time spent up to now is 115.2 secs Computing kpt #: 98 total cpu time spent up to now is 116.0 secs Computing kpt #: 99 total cpu time spent up to now is 116.8 secs Computing kpt #: 100 total cpu time spent up to now is 117.7 secs Computing kpt #: 101 total cpu time spent up to now is 118.6 secs Computing kpt #: 102 total cpu time spent up to now is 119.4 secs Computing kpt #: 103 total cpu time spent up to now is 120.3 secs Computing kpt #: 104 total cpu time spent up to now is 121.1 secs Computing kpt #: 105 total cpu time spent up to now is 122.0 secs Computing kpt #: 106 total cpu time spent up to now is 122.8 secs Computing kpt #: 107 total cpu time spent up to now is 123.7 secs Computing kpt #: 108 total cpu time spent up to now is 124.6 secs Computing kpt #: 109 total cpu time spent up to now is 125.5 secs Computing kpt #: 110 total cpu time spent up to now is 126.4 secs Computing kpt #: 111 total cpu time spent up to now is 127.3 secs Computing kpt #: 112 total cpu time spent up to now is 128.1 secs Computing kpt #: 113 total cpu time spent up to now is 129.0 secs Computing kpt #: 114 total cpu time spent up to now is 129.8 secs Computing kpt #: 115 total cpu time spent up to now is 130.7 secs Computing kpt #: 116 total cpu time spent up to now is 131.5 secs Computing kpt #: 117 total cpu time spent up to now is 132.3 secs Computing kpt #: 118 total cpu time spent up to now is 133.2 secs Computing kpt #: 119 total cpu time spent up to now is 134.0 secs Computing kpt #: 120 total cpu time spent up to now is 134.9 secs Computing kpt #: 121 total cpu time spent up to now is 135.7 secs Computing kpt #: 122 total cpu time spent up to now is 136.5 secs Computing kpt #: 123 total cpu time spent up to now is 137.4 secs Computing kpt #: 124 total cpu time spent up to now is 138.2 secs Computing kpt #: 125 total cpu time spent up to now is 139.0 secs Computing kpt #: 126 total cpu time spent up to now is 139.9 secs Computing kpt #: 127 total cpu time spent up to now is 140.7 secs Computing kpt #: 128 total cpu time spent up to now is 141.5 secs Computing kpt #: 129 total cpu time spent up to now is 142.4 secs Computing kpt #: 130 total cpu time spent up to now is 143.2 secs Computing kpt #: 131 total cpu time spent up to now is 144.2 secs Computing kpt #: 132 total cpu time spent up to now is 145.2 secs Computing kpt #: 133 total cpu time spent up to now is 146.2 secs Computing kpt #: 134 total cpu time spent up to now is 147.2 secs Computing kpt #: 135 total cpu time spent up to now is 148.1 secs Computing kpt #: 136 total cpu time spent up to now is 149.1 secs Computing kpt #: 137 total cpu time spent up to now is 150.1 secs Computing kpt #: 138 total cpu time spent up to now is 151.1 secs Computing kpt #: 139 total cpu time spent up to now is 152.1 secs Computing kpt #: 140 total cpu time spent up to now is 153.1 secs Computing kpt #: 141 total cpu time spent up to now is 154.0 secs Computing kpt #: 142 total cpu time spent up to now is 154.9 secs Computing kpt #: 143 total cpu time spent up to now is 155.9 secs Computing kpt #: 144 total cpu time spent up to now is 156.7 secs Computing kpt #: 145 total cpu time spent up to now is 157.7 secs Computing kpt #: 146 total cpu time spent up to now is 158.5 secs Computing kpt #: 147 total cpu time spent up to now is 159.4 secs Computing kpt #: 148 total cpu time spent up to now is 160.3 secs Computing kpt #: 149 total cpu time spent up to now is 161.1 secs Computing kpt #: 150 total cpu time spent up to now is 162.1 secs Computing kpt #: 151 total cpu time spent up to now is 163.1 secs Computing kpt #: 152 total cpu time spent up to now is 164.1 secs Computing kpt #: 153 total cpu time spent up to now is 165.0 secs Computing kpt #: 154 total cpu time spent up to now is 166.0 secs Computing kpt #: 155 total cpu time spent up to now is 167.1 secs Computing kpt #: 156 total cpu time spent up to now is 168.1 secs Computing kpt #: 157 total cpu time spent up to now is 169.2 secs Computing kpt #: 158 total cpu time spent up to now is 170.8 secs Computing kpt #: 159 total cpu time spent up to now is 172.3 secs Computing kpt #: 160 total cpu time spent up to now is 173.9 secs Computing kpt #: 161 total cpu time spent up to now is 175.0 secs Computing kpt #: 162 total cpu time spent up to now is 176.1 secs Computing kpt #: 163 total cpu time spent up to now is 177.2 secs Computing kpt #: 164 total cpu time spent up to now is 178.4 secs Computing kpt #: 165 total cpu time spent up to now is 179.6 secs Computing kpt #: 166 total cpu time spent up to now is 181.2 secs Computing kpt #: 167 total cpu time spent up to now is 182.5 secs Computing kpt #: 168 total cpu time spent up to now is 183.8 secs Computing kpt #: 169 total cpu time spent up to now is 184.8 secs Computing kpt #: 170 total cpu time spent up to now is 185.8 secs Computing kpt #: 171 total cpu time spent up to now is 186.7 secs Computing kpt #: 172 total cpu time spent up to now is 187.7 secs Computing kpt #: 173 total cpu time spent up to now is 188.7 secs Computing kpt #: 174 total cpu time spent up to now is 189.5 secs Computing kpt #: 175 total cpu time spent up to now is 190.4 secs Computing kpt #: 176 total cpu time spent up to now is 191.3 secs Computing kpt #: 177 total cpu time spent up to now is 192.1 secs Computing kpt #: 178 total cpu time spent up to now is 193.0 secs Computing kpt #: 179 total cpu time spent up to now is 193.8 secs Computing kpt #: 180 total cpu time spent up to now is 194.7 secs Computing kpt #: 181 total cpu time spent up to now is 195.6 secs Computing kpt #: 182 total cpu time spent up to now is 196.5 secs Computing kpt #: 183 total cpu time spent up to now is 197.5 secs Computing kpt #: 184 total cpu time spent up to now is 198.5 secs Computing kpt #: 185 total cpu time spent up to now is 199.6 secs Computing kpt #: 186 total cpu time spent up to now is 200.8 secs Computing kpt #: 187 total cpu time spent up to now is 202.1 secs Computing kpt #: 188 total cpu time spent up to now is 203.8 secs Computing kpt #: 189 total cpu time spent up to now is 205.3 secs Computing kpt #: 190 total cpu time spent up to now is 206.6 secs Computing kpt #: 191 total cpu time spent up to now is 208.0 secs Computing kpt #: 192 total cpu time spent up to now is 209.5 secs Computing kpt #: 193 total cpu time spent up to now is 210.9 secs Computing kpt #: 194 total cpu time spent up to now is 212.2 secs Computing kpt #: 195 total cpu time spent up to now is 213.5 secs Computing kpt #: 196 total cpu time spent up to now is 214.8 secs Computing kpt #: 197 total cpu time spent up to now is 216.1 secs Computing kpt #: 198 total cpu time spent up to now is 217.4 secs Computing kpt #: 199 total cpu time spent up to now is 218.7 secs Computing kpt #: 200 total cpu time spent up to now is 220.0 secs Computing kpt #: 201 total cpu time spent up to now is 221.3 secs Computing kpt #: 202 total cpu time spent up to now is 222.5 secs Computing kpt #: 203 total cpu time spent up to now is 223.8 secs Computing kpt #: 204 total cpu time spent up to now is 225.0 secs Computing kpt #: 205 total cpu time spent up to now is 226.1 secs Computing kpt #: 206 total cpu time spent up to now is 227.4 secs Computing kpt #: 207 total cpu time spent up to now is 228.5 secs Computing kpt #: 208 total cpu time spent up to now is 229.6 secs Computing kpt #: 209 total cpu time spent up to now is 230.7 secs Computing kpt #: 210 total cpu time spent up to now is 231.8 secs Computing kpt #: 211 total cpu time spent up to now is 232.9 secs Computing kpt #: 212 total cpu time spent up to now is 233.9 secs Computing kpt #: 213 total cpu time spent up to now is 234.9 secs Computing kpt #: 214 total cpu time spent up to now is 235.9 secs Computing kpt #: 215 total cpu time spent up to now is 236.9 secs Computing kpt #: 216 total cpu time spent up to now is 237.8 secs Computing kpt #: 217 total cpu time spent up to now is 238.7 secs Computing kpt #: 218 total cpu time spent up to now is 239.6 secs Computing kpt #: 219 total cpu time spent up to now is 240.4 secs Computing kpt #: 220 total cpu time spent up to now is 241.3 secs Computing kpt #: 221 total cpu time spent up to now is 242.1 secs Computing kpt #: 222 total cpu time spent up to now is 242.9 secs Computing kpt #: 223 total cpu time spent up to now is 243.8 secs Computing kpt #: 224 total cpu time spent up to now is 244.6 secs Computing kpt #: 225 total cpu time spent up to now is 245.5 secs Computing kpt #: 226 total cpu time spent up to now is 246.3 secs Computing kpt #: 227 total cpu time spent up to now is 247.2 secs Computing kpt #: 228 total cpu time spent up to now is 248.0 secs Computing kpt #: 229 total cpu time spent up to now is 249.0 secs Computing kpt #: 230 total cpu time spent up to now is 250.0 secs Computing kpt #: 231 total cpu time spent up to now is 251.0 secs Computing kpt #: 232 total cpu time spent up to now is 252.0 secs Computing kpt #: 233 total cpu time spent up to now is 252.9 secs Computing kpt #: 234 total cpu time spent up to now is 254.0 secs Computing kpt #: 235 total cpu time spent up to now is 255.6 secs Computing kpt #: 236 total cpu time spent up to now is 256.9 secs Computing kpt #: 237 total cpu time spent up to now is 258.0 secs Computing kpt #: 238 total cpu time spent up to now is 259.1 secs ethr = 2.38E-08, avg # of iterations = 30.5 total cpu time spent up to now is 259.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11459 PWs) bands (ev): -14.0924 -14.0924 -9.9932 -9.9932 -9.4730 -9.4730 -9.4730 -9.4730 -3.2172 -3.2172 -3.2172 -3.2172 -2.8989 -2.8989 -2.6156 -2.6156 -2.4245 -2.4245 -2.4245 -2.4245 -1.5384 -1.5384 -1.5384 -1.5384 0.7604 0.7604 0.8905 0.8905 0.8905 0.8905 2.6891 2.6891 2.6891 2.6891 2.7472 2.7472 2.9288 2.9288 3.1213 3.1213 3.1213 3.1213 5.4541 5.4541 9.7078 9.7078 9.7078 9.7078 9.7477 9.7477 k = 0.0000 0.0161-0.0000 ( 11468 PWs) bands (ev): -14.0923 -14.0923 -9.9929 -9.9929 -9.4731 -9.4731 -9.4730 -9.4730 -3.2178 -3.2178 -3.2172 -3.2172 -2.8986 -2.8986 -2.6157 -2.6157 -2.4264 -2.4264 -2.4245 -2.4245 -1.5381 -1.5381 -1.5379 -1.5379 0.7610 0.7610 0.8905 0.8905 0.8912 0.8912 2.6886 2.6886 2.6888 2.6888 2.7468 2.7468 2.9276 2.9276 3.1190 3.1190 3.1208 3.1208 5.4600 5.4600 9.7104 9.7104 9.7105 9.7105 9.7512 9.7512 k = 0.0000 0.0323-0.0000 ( 11460 PWs) bands (ev): -14.0922 -14.0922 -9.9920 -9.9920 -9.4734 -9.4734 -9.4729 -9.4729 -3.2198 -3.2198 -3.2173 -3.2173 -2.8976 -2.8976 -2.6160 -2.6160 -2.4322 -2.4322 -2.4245 -2.4245 -1.5370 -1.5370 -1.5361 -1.5361 0.7628 0.7628 0.8905 0.8905 0.8933 0.8933 2.6874 2.6874 2.6878 2.6878 2.7457 2.7457 2.9240 2.9240 3.1122 3.1122 3.1194 3.1194 5.4774 5.4774 9.7180 9.7180 9.7184 9.7184 9.7616 9.7616 k = 0.0000 0.0484-0.0000 ( 11464 PWs) bands (ev): -14.0920 -14.0920 -9.9905 -9.9905 -9.4740 -9.4740 -9.4728 -9.4728 -3.2231 -3.2231 -3.2174 -3.2174 -2.8960 -2.8960 -2.6166 -2.6166 -2.4416 -2.4416 -2.4246 -2.4246 -1.5352 -1.5352 -1.5332 -1.5332 0.7657 0.7657 0.8905 0.8905 0.8969 0.8969 2.6852 2.6852 2.6863 2.6863 2.7440 2.7440 2.9178 2.9178 3.1015 3.1015 3.1170 3.1170 5.5061 5.5061 9.7303 9.7303 9.7315 9.7315 9.7792 9.7792 k = 0.0000 0.0645-0.0000 ( 11460 PWs) bands (ev): -14.0917 -14.0917 -9.9885 -9.9885 -9.4748 -9.4748 -9.4727 -9.4727 -3.2277 -3.2277 -3.2176 -3.2176 -2.8939 -2.8939 -2.6174 -2.6174 -2.4545 -2.4545 -2.4247 -2.4247 -1.5326 -1.5326 -1.5293 -1.5293 0.7695 0.7695 0.8905 0.8905 0.9019 0.9019 2.6823 2.6823 2.6842 2.6842 2.7415 2.7415 2.9087 2.9087 3.0875 3.0875 3.1137 3.1137 5.5457 5.5457 9.7470 9.7470 9.7498 9.7498 9.8043 9.8043 k = 0.0000 0.0806-0.0000 ( 11440 PWs) bands (ev): -14.0914 -14.0914 -9.9859 -9.9859 -9.4759 -9.4759 -9.4726 -9.4726 -3.2335 -3.2335 -3.2178 -3.2178 -2.8913 -2.8913 -2.6183 -2.6183 -2.4705 -2.4705 -2.4248 -2.4248 -1.5294 -1.5294 -1.5245 -1.5245 0.7741 0.7741 0.8904 0.8904 0.9085 0.9085 2.6785 2.6785 2.6817 2.6817 2.7386 2.7386 2.8963 2.8963 3.0710 3.0710 3.1095 3.1095 5.5958 5.5958 9.7678 9.7678 9.7732 9.7732 9.8369 9.8369 k = 0.0000 0.0968-0.0000 ( 11452 PWs) bands (ev): -14.0909 -14.0909 -9.9828 -9.9828 -9.4771 -9.4771 -9.4725 -9.4725 -3.2407 -3.2407 -3.2181 -3.2181 -2.8881 -2.8881 -2.6195 -2.6195 -2.4893 -2.4893 -2.4250 -2.4250 -1.5256 -1.5256 -1.5189 -1.5189 0.7792 0.7792 0.8902 0.8902 0.9167 0.9167 2.6739 2.6739 2.6786 2.6786 2.7352 2.7352 2.8800 2.8800 3.0532 3.0532 3.1043 3.1043 5.6557 5.6557 9.7927 9.7927 9.8015 9.8015 9.8768 9.8768 k = 0.0000 0.1129-0.0000 ( 11432 PWs) bands (ev): -14.0904 -14.0904 -9.9791 -9.9791 -9.4786 -9.4786 -9.4723 -9.4723 -3.2490 -3.2490 -3.2185 -3.2185 -2.8846 -2.8846 -2.6208 -2.6208 -2.5104 -2.5104 -2.4251 -2.4251 -1.5211 -1.5211 -1.5127 -1.5127 0.7847 0.7847 0.8901 0.8901 0.9266 0.9266 2.6684 2.6684 2.6752 2.6752 2.7316 2.7316 2.8593 2.8593 3.0351 3.0351 3.0983 3.0983 5.7249 5.7249 9.8215 9.8215 9.8345 9.8345 9.9240 9.9240 k = 0.0000 0.1290-0.0000 ( 11416 PWs) bands (ev): -14.0899 -14.0899 -9.9751 -9.9751 -9.4802 -9.4802 -9.4721 -9.4721 -3.2585 -3.2585 -3.2189 -3.2189 -2.8808 -2.8808 -2.6223 -2.6223 -2.5334 -2.5334 -2.4253 -2.4253 -1.5161 -1.5161 -1.5059 -1.5059 0.7903 0.7903 0.8898 0.8898 0.9383 0.9383 2.6623 2.6623 2.6715 2.6715 2.7277 2.7277 2.8341 2.8341 3.0174 3.0174 3.0915 3.0915 5.8027 5.8027 9.8542 9.8542 9.8720 9.8720 9.9781 9.9781 k = 0.0000 0.1452-0.0000 ( 11424 PWs) bands (ev): -14.0893 -14.0893 -9.9705 -9.9705 -9.4820 -9.4820 -9.4719 -9.4719 -3.2692 -3.2692 -3.2193 -3.2193 -2.8766 -2.8766 -2.6239 -2.6239 -2.5578 -2.5578 -2.4255 -2.4255 -1.5106 -1.5106 -1.4986 -1.4986 0.7959 0.7959 0.8894 0.8894 0.9516 0.9516 2.6554 2.6554 2.6675 2.6675 2.7238 2.7238 2.8044 2.8044 3.0007 3.0007 3.0838 3.0838 5.8884 5.8884 9.8905 9.8905 9.9138 9.9138 10.0389 10.0389 k = 0.0000 0.1613-0.0000 ( 11428 PWs) bands (ev): -14.0886 -14.0886 -9.9656 -9.9656 -9.4839 -9.4839 -9.4716 -9.4716 -3.2810 -3.2810 -3.2197 -3.2197 -2.8723 -2.8723 -2.6257 -2.6257 -2.5831 -2.5831 -2.4257 -2.4257 -1.5046 -1.5046 -1.4911 -1.4911 0.8013 0.8013 0.8889 0.8889 0.9665 0.9665 2.6478 2.6478 2.6635 2.6635 2.7200 2.7200 2.7708 2.7708 2.9851 2.9851 3.0753 3.0753 5.9814 5.9814 9.9305 9.9305 9.9597 9.9597 10.1063 10.1063 k = 0.0000 0.1774-0.0000 ( 11432 PWs) bands (ev): -14.0879 -14.0879 -9.9604 -9.9604 -9.4860 -9.4860 -9.4714 -9.4714 -3.2939 -3.2939 -3.2202 -3.2202 -2.8679 -2.8679 -2.6276 -2.6276 -2.6089 -2.6089 -2.4259 -2.4259 -1.4982 -1.4982 -1.4834 -1.4834 0.8065 0.8065 0.8883 0.8883 0.9830 0.9830 2.6396 2.6396 2.6593 2.6593 2.7164 2.7164 2.7338 2.7338 2.9703 2.9703 3.0660 3.0660 6.0811 6.0811 9.9738 9.9738 10.0094 10.0094 10.1798 10.1798 k = 0.0000 0.1935-0.0000 ( 11436 PWs) bands (ev): -14.0871 -14.0871 -9.9548 -9.9548 -9.4882 -9.4882 -9.4711 -9.4711 -3.3078 -3.3078 -3.2208 -3.2208 -2.8635 -2.8635 -2.6348 -2.6348 -2.6295 -2.6295 -2.4261 -2.4261 -1.4914 -1.4914 -1.4756 -1.4756 0.8114 0.8114 0.8875 0.8875 1.0008 1.0008 2.6309 2.6309 2.6550 2.6550 2.6945 2.6945 2.7132 2.7132 2.9562 2.9562 3.0560 3.0560 6.1868 6.1868 10.0202 10.0202 10.0624 10.0624 10.2591 10.2591 k = 0.0000 0.2097-0.0000 ( 11436 PWs) bands (ev): -14.0864 -14.0864 -9.9490 -9.9490 -9.4905 -9.4905 -9.4709 -9.4709 -3.3227 -3.3227 -3.2213 -3.2213 -2.8592 -2.8592 -2.6603 -2.6603 -2.6315 -2.6315 -2.4263 -2.4263 -1.4844 -1.4844 -1.4677 -1.4677 0.8160 0.8160 0.8866 0.8866 1.0199 1.0199 2.6218 2.6218 2.6467 2.6467 2.6575 2.6575 2.7104 2.7104 2.9426 2.9426 3.0454 3.0454 6.2980 6.2980 10.0696 10.0696 10.1185 10.1185 10.3441 10.3441 k = 0.0000 0.2258-0.0000 ( 11440 PWs) bands (ev): -14.0856 -14.0856 -9.9430 -9.9430 -9.4929 -9.4929 -9.4706 -9.4706 -3.3385 -3.3385 -3.2219 -3.2219 -2.8550 -2.8550 -2.6850 -2.6850 -2.6336 -2.6336 -2.4265 -2.4265 -1.4771 -1.4771 -1.4598 -1.4598 0.8203 0.8203 0.8855 0.8855 1.0400 1.0400 2.6084 2.6084 2.6124 2.6124 2.6493 2.6493 2.7082 2.7082 2.9291 2.9291 3.0340 3.0340 6.4138 6.4138 10.1216 10.1216 10.1772 10.1772 10.4343 10.4343 k = 0.0000 0.2419-0.0000 ( 11444 PWs) bands (ev): -14.0848 -14.0848 -9.9369 -9.9369 -9.4953 -9.4953 -9.4703 -9.4703 -3.3550 -3.3550 -3.2224 -3.2224 -2.8512 -2.8512 -2.7085 -2.7085 -2.6357 -2.6357 -2.4267 -2.4267 -1.4697 -1.4697 -1.4521 -1.4521 0.8243 0.8243 0.8843 0.8843 1.0609 1.0609 2.5649 2.5649 2.6028 2.6028 2.6458 2.6458 2.7067 2.7067 2.9158 2.9158 3.0222 3.0222 6.5338 6.5338 10.1758 10.1758 10.2381 10.2381 10.5295 10.5295 k = 0.0000 0.2581-0.0000 ( 11444 PWs) bands (ev): -14.0840 -14.0840 -9.9307 -9.9307 -9.4977 -9.4977 -9.4700 -9.4700 -3.3722 -3.3722 -3.2230 -3.2230 -2.8480 -2.8480 -2.7303 -2.7303 -2.6377 -2.6377 -2.4269 -2.4269 -1.4623 -1.4623 -1.4445 -1.4445 0.8280 0.8280 0.8829 0.8829 1.0826 1.0826 2.5208 2.5208 2.5931 2.5931 2.6431 2.6431 2.7058 2.7058 2.9025 2.9025 3.0097 3.0097 6.6572 6.6572 10.2318 10.2318 10.3007 10.3007 10.6291 10.6291 k = 0.0000 0.2742-0.0000 ( 11444 PWs) bands (ev): -14.0831 -14.0831 -9.9245 -9.9245 -9.5001 -9.5001 -9.4697 -9.4697 -3.3898 -3.3898 -3.2236 -3.2236 -2.8457 -2.8457 -2.7500 -2.7500 -2.6398 -2.6398 -2.4270 -2.4270 -1.4548 -1.4548 -1.4371 -1.4371 0.8313 0.8313 0.8814 0.8814 1.1048 1.1048 2.4767 2.4767 2.5834 2.5834 2.6410 2.6410 2.7058 2.7058 2.8893 2.8893 2.9968 2.9968 6.7832 6.7832 10.2893 10.2893 10.3645 10.3645 10.7329 10.7329 k = 0.0000 0.2903-0.0000 ( 11444 PWs) bands (ev): -14.0824 -14.0824 -9.9184 -9.9184 -9.5026 -9.5026 -9.4694 -9.4694 -3.4077 -3.4077 -3.2241 -3.2241 -2.8450 -2.8450 -2.7669 -2.7669 -2.6418 -2.6418 -2.4272 -2.4272 -1.4475 -1.4475 -1.4300 -1.4300 0.8344 0.8344 0.8798 0.8798 1.1274 1.1274 2.4330 2.4330 2.5738 2.5738 2.6395 2.6395 2.7066 2.7066 2.8759 2.8759 2.9834 2.9834 6.9110 6.9110 10.3477 10.3477 10.4289 10.4289 10.8402 10.8402 k = 0.0000 0.3065-0.0000 ( 11436 PWs) bands (ev): -14.0816 -14.0816 -9.9124 -9.9124 -9.5049 -9.5049 -9.4692 -9.4692 -3.4256 -3.4256 -3.2247 -3.2247 -2.8465 -2.8465 -2.7800 -2.7800 -2.6437 -2.6437 -2.4274 -2.4274 -1.4403 -1.4403 -1.4231 -1.4231 0.8372 0.8372 0.8781 0.8781 1.1501 1.1501 2.3900 2.3900 2.5645 2.5645 2.6388 2.6388 2.7083 2.7083 2.8626 2.8626 2.9697 2.9697 7.0396 7.0396 10.4064 10.4064 10.4933 10.4933 10.9507 10.9507 k = 0.0000 0.3226-0.0000 ( 11428 PWs) bands (ev): -14.0808 -14.0808 -9.9066 -9.9066 -9.5072 -9.5072 -9.4689 -9.4689 -3.4433 -3.4433 -3.2252 -3.2252 -2.8509 -2.8509 -2.7888 -2.7888 -2.6455 -2.6455 -2.4275 -2.4275 -1.4333 -1.4333 -1.4167 -1.4167 0.8398 0.8398 0.8763 0.8763 1.1728 1.1728 2.3482 2.3482 2.5555 2.5555 2.6387 2.6387 2.7109 2.7109 2.8493 2.8493 2.9557 2.9557 7.1681 7.1681 10.4648 10.4648 10.5569 10.5569 11.0636 11.0636 k = 0.0000 0.3387-0.0000 ( 11428 PWs) bands (ev): -14.0801 -14.0801 -9.9010 -9.9010 -9.5094 -9.5094 -9.4686 -9.4686 -3.4606 -3.4606 -3.2257 -3.2257 -2.8581 -2.8581 -2.7935 -2.7935 -2.6473 -2.6473 -2.4277 -2.4277 -1.4267 -1.4267 -1.4106 -1.4106 0.8420 0.8420 0.8744 0.8744 1.1954 1.1954 2.3077 2.3077 2.5470 2.5470 2.6395 2.6395 2.7145 2.7145 2.8361 2.8361 2.9414 2.9414 7.2953 7.2953 10.5223 10.5223 10.6191 10.6191 11.1783 11.1783 k = 0.0000 0.3548-0.0000 ( 11436 PWs) bands (ev): -14.0794 -14.0794 -9.8957 -9.8957 -9.5115 -9.5115 -9.4684 -9.4684 -3.4771 -3.4771 -3.2262 -3.2262 -2.8668 -2.8668 -2.7952 -2.7952 -2.6489 -2.6489 -2.4278 -2.4278 -1.4204 -1.4204 -1.4049 -1.4049 0.8440 0.8440 0.8726 0.8726 1.2174 1.2174 2.2691 2.2691 2.5390 2.5390 2.6410 2.6410 2.7191 2.7191 2.8230 2.8230 2.9270 2.9270 7.4197 7.4197 10.5781 10.5781 10.6790 10.6790 11.2814 11.2848 k = 0.0000 0.3710-0.0000 ( 11444 PWs) bands (ev): -14.0788 -14.0788 -9.8908 -9.8908 -9.5134 -9.5134 -9.4682 -9.4682 -3.4927 -3.4927 -3.2267 -3.2267 -2.8760 -2.8760 -2.7952 -2.7952 -2.6504 -2.6504 -2.4279 -2.4279 -1.4146 -1.4146 -1.3998 -1.3998 0.8457 0.8457 0.8708 0.8708 1.2388 1.2388 2.2326 2.2326 2.5317 2.5317 2.6433 2.6433 2.7246 2.7246 2.8101 2.8101 2.9124 2.9124 7.5399 7.5399 10.6314 10.6314 10.7358 10.7358 11.3071 11.3071 k = 0.0000 0.3871-0.0000 ( 11460 PWs) bands (ev): -14.0783 -14.0783 -9.8863 -9.8863 -9.5152 -9.5152 -9.4680 -9.4680 -3.5071 -3.5071 -3.2271 -3.2271 -2.8847 -2.8847 -2.7943 -2.7943 -2.6518 -2.6518 -2.4280 -2.4280 -1.4094 -1.4094 -1.3951 -1.3951 0.8472 0.8472 0.8691 0.8691 1.2591 1.2591 2.1986 2.1986 2.5250 2.5250 2.6464 2.6464 2.7311 2.7311 2.7975 2.7975 2.8978 2.8978 7.6541 7.6541 10.6813 10.6813 10.7888 10.7888 11.3315 11.3315 k = 0.0000 0.4032-0.0000 ( 11468 PWs) bands (ev): -14.0778 -14.0778 -9.8824 -9.8824 -9.5168 -9.5168 -9.4678 -9.4678 -3.5200 -3.5200 -3.2274 -3.2274 -2.8926 -2.8926 -2.7930 -2.7930 -2.6530 -2.6530 -2.4281 -2.4281 -1.4046 -1.4046 -1.3910 -1.3910 0.8485 0.8485 0.8675 0.8675 1.2781 1.2781 2.1677 2.1677 2.5191 2.5191 2.6501 2.6501 2.7385 2.7385 2.7854 2.7854 2.8833 2.8833 7.7602 7.7602 10.7269 10.7269 10.8370 10.8370 11.3542 11.3542 k = 0.0000 0.4194-0.0000 ( 11464 PWs) bands (ev): -14.0773 -14.0773 -9.8789 -9.8789 -9.5181 -9.5181 -9.4677 -9.4677 -3.5314 -3.5314 -3.2277 -3.2277 -2.8994 -2.8994 -2.7917 -2.7917 -2.6540 -2.6540 -2.4282 -2.4282 -1.4006 -1.4006 -1.3875 -1.3875 0.8496 0.8496 0.8661 0.8661 1.2953 1.2953 2.1403 2.1403 2.5139 2.5139 2.6544 2.6544 2.7468 2.7468 2.7740 2.7740 2.8689 2.8689 7.8560 7.8560 10.7675 10.7675 10.8795 10.8795 11.3746 11.3746 k = 0.0000 0.4355-0.0000 ( 11456 PWs) bands (ev): -14.0770 -14.0770 -9.8760 -9.8760 -9.5193 -9.5193 -9.4675 -9.4675 -3.5409 -3.5409 -3.2280 -3.2280 -2.9050 -2.9050 -2.7905 -2.7905 -2.6548 -2.6548 -2.4283 -2.4283 -1.3972 -1.3972 -1.3846 -1.3846 0.8504 0.8504 0.8649 0.8649 1.3103 1.3103 2.1169 2.1169 2.5097 2.5097 2.6591 2.6591 2.7559 2.7559 2.7634 2.7634 2.8548 2.8548 7.9391 7.9391 10.8020 10.8020 10.9156 10.9156 11.3922 11.3922 k = 0.0000 0.4516-0.0000 ( 11448 PWs) bands (ev): -14.0767 -14.0767 -9.8737 -9.8737 -9.5202 -9.5202 -9.4674 -9.4674 -3.5484 -3.5484 -3.2282 -3.2282 -2.9094 -2.9094 -2.7895 -2.7895 -2.6555 -2.6555 -2.4283 -2.4283 -1.3945 -1.3945 -1.3823 -1.3823 0.8510 0.8510 0.8639 0.8639 1.3226 1.3226 2.0979 2.0979 2.5063 2.5063 2.6638 2.6638 2.7540 2.7540 2.7658 2.7658 2.8409 2.8409 8.0071 8.0071 10.8299 10.8299 10.9446 10.9446 11.4065 11.4065 k = 0.0000 0.4677-0.0000 ( 11456 PWs) bands (ev): -14.0765 -14.0765 -9.8720 -9.8720 -9.5208 -9.5208 -9.4674 -9.4674 -3.5539 -3.5539 -3.2284 -3.2284 -2.9125 -2.9125 -2.7887 -2.7887 -2.6560 -2.6560 -2.4283 -2.4283 -1.3925 -1.3925 -1.3806 -1.3806 0.8515 0.8515 0.8632 0.8632 1.3317 1.3317 2.0840 2.0840 2.5039 2.5039 2.6681 2.6681 2.7463 2.7463 2.7763 2.7763 2.8275 2.8275 8.0577 8.0577 10.8502 10.8502 10.9657 10.9657 11.4171 11.4171 k = 0.0000 0.4839-0.0000 ( 11452 PWs) bands (ev): -14.0764 -14.0764 -9.8710 -9.8710 -9.5212 -9.5212 -9.4673 -9.4673 -3.5572 -3.5572 -3.2285 -3.2285 -2.9144 -2.9144 -2.7882 -2.7882 -2.6563 -2.6563 -2.4284 -2.4284 -1.3913 -1.3913 -1.3796 -1.3796 0.8518 0.8518 0.8627 0.8627 1.3374 1.3374 2.0754 2.0754 2.5025 2.5025 2.6712 2.6712 2.7412 2.7412 2.7871 2.7871 2.8151 2.8151 8.0889 8.0889 10.8627 10.8627 10.9786 10.9786 11.4236 11.4236 k = 0.0000 0.5000-0.0000 ( 11460 PWs) bands (ev): -14.0763 -14.0763 -9.8707 -9.8707 -9.5214 -9.5214 -9.4673 -9.4673 -3.5583 -3.5583 -3.2285 -3.2285 -2.9150 -2.9150 -2.7881 -2.7881 -2.6564 -2.6564 -2.4284 -2.4284 -1.3909 -1.3909 -1.3793 -1.3793 0.8519 0.8519 0.8626 0.8626 1.3393 1.3393 2.0726 2.0726 2.5020 2.5020 2.6724 2.6724 2.7394 2.7394 2.7944 2.7944 2.8072 2.8072 8.0994 8.0994 10.8669 10.8669 10.9830 10.9830 11.4258 11.4258 k = 0.0000 0.5000-0.0000 ( 11460 PWs) bands (ev): -14.0763 -14.0763 -9.8707 -9.8707 -9.5214 -9.5214 -9.4673 -9.4673 -3.5583 -3.5583 -3.2285 -3.2285 -2.9150 -2.9150 -2.7881 -2.7881 -2.6564 -2.6564 -2.4284 -2.4284 -1.3909 -1.3909 -1.3793 -1.3793 0.8519 0.8519 0.8626 0.8626 1.3393 1.3393 2.0726 2.0726 2.5020 2.5020 2.6724 2.6724 2.7394 2.7394 2.7944 2.7944 2.8072 2.8072 8.0994 8.0994 10.8669 10.8669 10.9830 10.9830 11.4258 11.4258 k = 0.0161 0.5000-0.0000 ( 11460 PWs) bands (ev): -14.0763 -14.0763 -9.8703 -9.8703 -9.5214 -9.5214 -9.4674 -9.4674 -3.5584 -3.5584 -3.2289 -3.2289 -2.9150 -2.9150 -2.7883 -2.7883 -2.6565 -2.6565 -2.4297 -2.4297 -1.3911 -1.3911 -1.3796 -1.3796 0.8436 0.8436 0.8598 0.8598 1.3531 1.3531 2.0719 2.0719 2.5005 2.5005 2.6741 2.6741 2.7396 2.7396 2.7953 2.7953 2.8076 2.8076 8.1014 8.1014 10.8696 10.8696 10.9845 10.9845 11.4281 11.4281 k = 0.0323 0.5000-0.0000 ( 11450 PWs) bands (ev): -14.0762 -14.0762 -9.8691 -9.8691 -9.5215 -9.5215 -9.4676 -9.4676 -3.5586 -3.5586 -3.2300 -3.2300 -2.9151 -2.9151 -2.7888 -2.7888 -2.6567 -2.6567 -2.4338 -2.4338 -1.3915 -1.3915 -1.3806 -1.3806 0.8136 0.8136 0.8603 0.8603 1.3907 1.3907 2.0699 2.0699 2.4962 2.4962 2.6785 2.6785 2.7403 2.7403 2.7983 2.7983 2.8089 2.8089 8.1075 8.1075 10.8776 10.8776 10.9891 10.9891 11.4347 11.4347 k = 0.0484 0.5000-0.0000 ( 11452 PWs) bands (ev): -14.0761 -14.0761 -9.8670 -9.8670 -9.5218 -9.5218 -9.4680 -9.4680 -3.5589 -3.5589 -3.2318 -3.2318 -2.9151 -2.9151 -2.7898 -2.7898 -2.6570 -2.6570 -2.4405 -2.4405 -1.3924 -1.3924 -1.3822 -1.3822 0.7699 0.7699 0.8630 0.8630 1.4451 1.4451 2.0665 2.0665 2.4903 2.4903 2.6843 2.6843 2.7411 2.7411 2.8039 2.8039 2.8116 2.8116 8.1176 8.1176 10.8908 10.8908 10.9968 10.9968 11.4458 11.4458 k = 0.0645 0.5000-0.0000 ( 11464 PWs) bands (ev): -14.0759 -14.0759 -9.8642 -9.8642 -9.5221 -9.5221 -9.4685 -9.4685 -3.5594 -3.5594 -3.2345 -3.2345 -2.9152 -2.9152 -2.7911 -2.7911 -2.6575 -2.6575 -2.4498 -2.4498 -1.3937 -1.3937 -1.3841 -1.3841 0.7193 0.7193 0.8670 0.8670 1.5100 1.5100 2.0616 2.0616 2.4837 2.4837 2.6895 2.6895 2.7413 2.7413 2.8122 2.8122 2.8167 2.8167 8.1319 8.1319 10.9090 10.9090 11.0078 11.0078 11.4612 11.4612 k = 0.0806 0.5000-0.0000 ( 11456 PWs) bands (ev): -14.0756 -14.0756 -9.8606 -9.8606 -9.5224 -9.5224 -9.4692 -9.4692 -3.5601 -3.5601 -3.2378 -3.2378 -2.9153 -2.9153 -2.7928 -2.7928 -2.6582 -2.6582 -2.4613 -2.4613 -1.3960 -1.3960 -1.3861 -1.3861 0.6658 0.6658 0.8723 0.8723 1.5811 1.5811 2.0553 2.0553 2.4774 2.4774 2.6929 2.6929 2.7404 2.7404 2.8217 2.8217 2.8272 2.8272 8.1502 8.1502 10.9318 10.9318 11.0221 11.0221 11.4809 11.4809 k = 0.0968 0.5000-0.0000 ( 11450 PWs) bands (ev): -14.0753 -14.0753 -9.8563 -9.8563 -9.5229 -9.5229 -9.4700 -9.4700 -3.5609 -3.5609 -3.2419 -3.2419 -2.9154 -2.9154 -2.7948 -2.7948 -2.6589 -2.6589 -2.4751 -2.4751 -1.3992 -1.3992 -1.3879 -1.3879 0.6118 0.6118 0.8787 0.8787 1.6557 1.6557 2.0476 2.0476 2.4721 2.4721 2.6938 2.6938 2.7379 2.7379 2.8325 2.8325 2.8433 2.8433 8.1728 8.1728 10.9585 10.9585 11.0404 11.0404 11.5047 11.5047 k = 0.1129 0.5000-0.0000 ( 11444 PWs) bands (ev): -14.0750 -14.0750 -9.8512 -9.8512 -9.5234 -9.5234 -9.4710 -9.4710 -3.5619 -3.5619 -3.2468 -3.2468 -2.9156 -2.9156 -2.7972 -2.7972 -2.6598 -2.6598 -2.4907 -2.4907 -1.4036 -1.4036 -1.3893 -1.3893 0.5588 0.5588 0.8862 0.8862 1.7319 1.7319 2.0383 2.0383 2.4683 2.4683 2.6922 2.6922 2.7338 2.7338 2.8465 2.8465 2.8630 2.8630 8.1997 8.1997 10.9879 10.9879 11.0634 11.0634 11.5325 11.5325 k = 0.1290 0.5000-0.0000 ( 11448 PWs) bands (ev): -14.0746 -14.0746 -9.8454 -9.8454 -9.5240 -9.5240 -9.4721 -9.4721 -3.5631 -3.5631 -3.2524 -3.2524 -2.9158 -2.9158 -2.7999 -2.7999 -2.6608 -2.6608 -2.5079 -2.5079 -1.4088 -1.4088 -1.3905 -1.3905 0.5074 0.5074 0.8947 0.8947 1.8083 1.8083 2.0278 2.0278 2.4662 2.4662 2.6883 2.6883 2.7281 2.7281 2.8641 2.8641 2.8852 2.8852 8.2309 8.2309 11.0182 11.0182 11.0926 11.0926 11.5641 11.5641 k = 0.1452 0.5000-0.0000 ( 11438 PWs) bands (ev): -14.0741 -14.0741 -9.8390 -9.8390 -9.5247 -9.5247 -9.4735 -9.4735 -3.5645 -3.5645 -3.2587 -3.2587 -2.9161 -2.9161 -2.8029 -2.8029 -2.6619 -2.6619 -2.5265 -2.5265 -1.4147 -1.4147 -1.3916 -1.3916 0.4583 0.4583 0.9041 0.9041 1.8836 1.8836 2.0160 2.0160 2.4659 2.4659 2.6828 2.6828 2.7209 2.7209 2.8852 2.8852 2.9092 2.9092 8.2665 8.2665 11.0475 11.0475 11.1292 11.1292 11.5993 11.5993 k = 0.1613 0.5000-0.0000 ( 11458 PWs) bands (ev): -14.0737 -14.0737 -9.8319 -9.8319 -9.5254 -9.5254 -9.4750 -9.4750 -3.5662 -3.5662 -3.2657 -3.2657 -2.9163 -2.9163 -2.8062 -2.8062 -2.6631 -2.6631 -2.5460 -2.5460 -1.4213 -1.4213 -1.3926 -1.3926 0.4117 0.4117 0.9144 0.9144 1.9563 1.9563 2.0039 2.0039 2.4673 2.4673 2.6759 2.6759 2.7126 2.7126 2.9100 2.9100 2.9346 2.9346 8.3066 8.3066 11.0749 11.0749 11.1732 11.1732 11.6380 11.6380 k = 0.1774 0.5000-0.0000 ( 11462 PWs) bands (ev): -14.0732 -14.0732 -9.8243 -9.8243 -9.5261 -9.5261 -9.4767 -9.4767 -3.5682 -3.5682 -3.2734 -3.2734 -2.9167 -2.9167 -2.8098 -2.8098 -2.6644 -2.6644 -2.5661 -2.5661 -1.4282 -1.4282 -1.3936 -1.3936 0.3678 0.3678 0.9254 0.9254 1.9872 1.9872 2.0297 2.0297 2.4705 2.4705 2.6678 2.6678 2.7032 2.7032 2.9385 2.9385 2.9607 2.9607 8.3514 8.3514 11.1004 11.1004 11.2235 11.2235 11.6798 11.6798 k = 0.1935 0.5000-0.0000 ( 11464 PWs) bands (ev): -14.0727 -14.0727 -9.8161 -9.8161 -9.5269 -9.5269 -9.4787 -9.4787 -3.5705 -3.5705 -3.2817 -3.2817 -2.9171 -2.9171 -2.8136 -2.8136 -2.6659 -2.6659 -2.5864 -2.5864 -1.4356 -1.4356 -1.3945 -1.3945 0.3268 0.3268 0.9372 0.9372 1.9736 1.9736 2.0958 2.0958 2.4751 2.4751 2.6590 2.6590 2.6929 2.6929 2.9707 2.9707 2.9872 2.9872 8.4008 8.4008 11.1239 11.1239 11.2783 11.2783 11.7055 11.7056 k = 0.2097 0.5000-0.0000 ( 11456 PWs) bands (ev): -14.0721 -14.0721 -9.8075 -9.8075 -9.5277 -9.5277 -9.4808 -9.4808 -3.5732 -3.5732 -3.2905 -3.2905 -2.9176 -2.9176 -2.8177 -2.8177 -2.6677 -2.6677 -2.6066 -2.6066 -1.4432 -1.4432 -1.3955 -1.3955 0.2885 0.2885 0.9495 0.9495 1.9588 1.9588 2.1584 2.1584 2.4810 2.4810 2.6496 2.6496 2.6819 2.6819 3.0064 3.0064 3.0140 3.0140 8.4550 8.4550 11.1446 11.1446 11.3355 11.3355 11.6758 11.6758 k = 0.2258 0.5000-0.0000 ( 11444 PWs) bands (ev): -14.0716 -14.0716 -9.7984 -9.7984 -9.5286 -9.5286 -9.4832 -9.4832 -3.5763 -3.5763 -3.2998 -3.2998 -2.9181 -2.9181 -2.8220 -2.8220 -2.6698 -2.6698 -2.6259 -2.6259 -1.4510 -1.4510 -1.3963 -1.3963 0.2530 0.2530 0.9624 0.9624 1.9436 1.9436 2.2164 2.2164 2.4880 2.4880 2.6397 2.6397 2.6703 2.6703 3.0402 3.0402 3.0458 3.0458 8.5141 8.5141 11.1612 11.1612 11.3913 11.3913 11.6530 11.6530 k = 0.2419 0.5000-0.0000 ( 11458 PWs) bands (ev): -14.0710 -14.0710 -9.7890 -9.7890 -9.5294 -9.5294 -9.4858 -9.4858 -3.5798 -3.5798 -3.3094 -3.3094 -2.9188 -2.9188 -2.8265 -2.8265 -2.6732 -2.6732 -2.6434 -2.6434 -1.4589 -1.4589 -1.3972 -1.3972 0.2203 0.2203 0.9756 0.9756 1.9284 1.9284 2.2695 2.2695 2.4957 2.4957 2.6296 2.6296 2.6582 2.6582 3.0665 3.0665 3.0877 3.0877 8.5780 8.5780 11.1719 11.1719 11.4402 11.4402 11.6342 11.6342 k = 0.2581 0.5000-0.0000 ( 11454 PWs) bands (ev): -14.0704 -14.0704 -9.7793 -9.7793 -9.5303 -9.5303 -9.4886 -9.4886 -3.5837 -3.5837 -3.3192 -3.3192 -2.9195 -2.9195 -2.8312 -2.8312 -2.6797 -2.6797 -2.6568 -2.6568 -1.4668 -1.4668 -1.3980 -1.3980 0.1901 0.1901 0.9891 0.9891 1.9132 1.9132 2.3176 2.3176 2.5040 2.5040 2.6195 2.6195 2.6458 2.6458 3.0922 3.0922 3.1322 3.1322 8.6468 8.6468 11.1747 11.1747 11.4763 11.4763 11.6093 11.6093 k = 0.2742 0.5000-0.0000 ( 11452 PWs) bands (ev): -14.0699 -14.0699 -9.7694 -9.7694 -9.5312 -9.5312 -9.4917 -9.4917 -3.5882 -3.5882 -3.3291 -3.3291 -2.9203 -2.9203 -2.8359 -2.8359 -2.6913 -2.6913 -2.6640 -2.6640 -1.4746 -1.4746 -1.3987 -1.3987 0.1626 0.1626 1.0027 1.0027 1.8984 1.8984 2.3608 2.3608 2.5126 2.5126 2.6095 2.6095 2.6333 2.6333 3.1172 3.1172 3.1784 3.1784 8.7206 8.7206 11.1688 11.1688 11.5010 11.5010 11.5796 11.5796 k = 0.2903 0.5000-0.0000 ( 11450 PWs) bands (ev): -14.0693 -14.0693 -9.7593 -9.7593 -9.5320 -9.5320 -9.4949 -9.4949 -3.5931 -3.5931 -3.3388 -3.3388 -2.9213 -2.9213 -2.8407 -2.8407 -2.7054 -2.7054 -2.6675 -2.6675 -1.4822 -1.4822 -1.3994 -1.3994 0.1375 0.1375 1.0163 1.0163 1.8841 1.8841 2.3993 2.3993 2.5211 2.5211 2.5999 2.5999 2.6207 2.6207 3.1412 3.1412 3.2256 3.2256 8.7991 8.7991 11.1546 11.1546 11.5181 11.5181 11.5523 11.5523 k = 0.3065 0.5000-0.0000 ( 11474 PWs) bands (ev): -14.0688 -14.0688 -9.7491 -9.7491 -9.5329 -9.5329 -9.4985 -9.4985 -3.5985 -3.5985 -3.3483 -3.3483 -2.9223 -2.9223 -2.8455 -2.8455 -2.7192 -2.7192 -2.6697 -2.6697 -1.4897 -1.4897 -1.4001 -1.4001 0.1147 0.1147 1.0297 1.0297 1.8703 1.8703 2.4335 2.4335 2.5291 2.5291 2.5909 2.5909 2.6083 2.6083 3.1642 3.1642 3.2730 3.2730 8.8823 8.8823 11.1339 11.1339 11.5078 11.5078 11.5535 11.5535 k = 0.3226 0.5000-0.0000 ( 11474 PWs) bands (ev): -14.0683 -14.0683 -9.7389 -9.7389 -9.5337 -9.5337 -9.5022 -9.5022 -3.6043 -3.6043 -3.3573 -3.3573 -2.9235 -2.9235 -2.8502 -2.8502 -2.7321 -2.7321 -2.6713 -2.6713 -1.4968 -1.4968 -1.4007 -1.4007 0.0943 0.0943 1.0429 1.0429 1.8573 1.8573 2.4635 2.4635 2.5360 2.5360 2.5833 2.5833 2.5962 2.5962 3.1859 3.1859 3.3196 3.3196 8.9700 8.9700 11.1089 11.1089 11.4794 11.4794 11.5755 11.5755 k = 0.3387 0.5000-0.0000 ( 11468 PWs) bands (ev): -14.0678 -14.0678 -9.7289 -9.7289 -9.5344 -9.5344 -9.5061 -9.5061 -3.6104 -3.6104 -3.3657 -3.3657 -2.9248 -2.9248 -2.8548 -2.8548 -2.7437 -2.7437 -2.6726 -2.6726 -1.5035 -1.5035 -1.4012 -1.4012 0.0759 0.0759 1.0555 1.0555 1.8450 1.8450 2.4899 2.4899 2.5407 2.5407 2.5778 2.5778 2.5849 2.5849 3.2064 3.2064 3.3648 3.3648 9.0619 9.0619 11.0815 11.0815 11.4499 11.4499 11.6009 11.6009 k = 0.3548 0.5000-0.0000 ( 11464 PWs) bands (ev): -14.0673 -14.0673 -9.7190 -9.7190 -9.5352 -9.5352 -9.5101 -9.5101 -3.6167 -3.6167 -3.3734 -3.3734 -2.9262 -2.9262 -2.8591 -2.8591 -2.7540 -2.7540 -2.6737 -2.6737 -1.5098 -1.5098 -1.4017 -1.4017 0.0596 0.0596 1.0676 1.0676 1.8337 1.8337 2.5128 2.5128 2.5416 2.5416 2.5724 2.5724 2.5780 2.5780 3.2253 3.2253 3.4077 3.4077 9.1576 9.1576 11.0533 11.0533 11.4207 11.4207 11.6267 11.6267 k = 0.3710 0.5000-0.0000 ( 11468 PWs) bands (ev): -14.0669 -14.0669 -9.7095 -9.7095 -9.5359 -9.5359 -9.5143 -9.5143 -3.6231 -3.6231 -3.3804 -3.3804 -2.9276 -2.9276 -2.8631 -2.8631 -2.7629 -2.7629 -2.6747 -2.6747 -1.5156 -1.5156 -1.4021 -1.4021 0.0453 0.0453 1.0789 1.0789 1.8234 1.8234 2.5321 2.5321 2.5390 2.5390 2.5631 2.5631 2.5799 2.5799 3.2426 3.2426 3.4477 3.4477 9.2563 9.2563 11.0251 11.0251 11.3911 11.3911 11.6505 11.6505 k = 0.3871 0.5000-0.0000 ( 11474 PWs) bands (ev): -14.0665 -14.0665 -9.7004 -9.7004 -9.5365 -9.5365 -9.5184 -9.5184 -3.6294 -3.6294 -3.3865 -3.3865 -2.9291 -2.9291 -2.8666 -2.8666 -2.7705 -2.7705 -2.6755 -2.6755 -1.5209 -1.5209 -1.4024 -1.4024 0.0328 0.0328 1.0894 1.0894 1.8142 1.8142 2.5334 2.5334 2.5470 2.5470 2.5567 2.5567 2.5842 2.5842 3.2581 3.2581 3.4843 3.4843 9.3574 9.3574 10.9975 10.9975 11.3591 11.3591 11.6479 11.6479 k = 0.4032 0.5000-0.0000 ( 11474 PWs) bands (ev): -14.0661 -14.0661 -9.6919 -9.6919 -9.5372 -9.5372 -9.5225 -9.5225 -3.6353 -3.6353 -3.3918 -3.3918 -2.9305 -2.9305 -2.8698 -2.8698 -2.7769 -2.7769 -2.6763 -2.6763 -1.5255 -1.5255 -1.4027 -1.4027 0.0222 0.0222 1.0987 1.0987 1.8060 1.8060 2.5280 2.5280 2.5437 2.5437 2.5662 2.5662 2.5892 2.5892 3.2719 3.2719 3.5169 3.5169 9.4593 9.4593 10.9704 10.9704 11.3205 11.3205 11.5601 11.5601 k = 0.4194 0.5000-0.0000 ( 11478 PWs) bands (ev): -14.0658 -14.0658 -9.6841 -9.6841 -9.5378 -9.5378 -9.5263 -9.5263 -3.6408 -3.6408 -3.3962 -3.3962 -2.9319 -2.9319 -2.8724 -2.8724 -2.7821 -2.7821 -2.6769 -2.6769 -1.5295 -1.5295 -1.4030 -1.4030 0.0133 0.0133 1.1069 1.1069 1.7990 1.7990 2.5227 2.5227 2.5371 2.5371 2.5778 2.5778 2.5940 2.5940 3.2836 3.2836 3.5451 3.5451 9.5603 9.5603 10.9433 10.9433 11.2687 11.2687 11.4813 11.4813 k = 0.4355 0.5000-0.0000 ( 11474 PWs) bands (ev): -14.0656 -14.0656 -9.6773 -9.6773 -9.5384 -9.5384 -9.5298 -9.5298 -3.6455 -3.6455 -3.3997 -3.3997 -2.9331 -2.9331 -2.8746 -2.8746 -2.7863 -2.7863 -2.6774 -2.6774 -1.5328 -1.5328 -1.4032 -1.4032 0.0061 0.0061 1.1138 1.1138 1.7933 1.7933 2.5179 2.5179 2.5314 2.5314 2.5873 2.5873 2.5982 2.5982 3.2934 3.2934 3.5686 3.5686 9.6575 9.6575 10.9148 10.9148 11.2035 11.2035 11.4295 11.4295 k = 0.4516 0.5000-0.0000 ( 11478 PWs) bands (ev): -14.0654 -14.0654 -9.6716 -9.6716 -9.5391 -9.5391 -9.5325 -9.5325 -3.6494 -3.6494 -3.4025 -3.4025 -2.9342 -2.9342 -2.8763 -2.8763 -2.7895 -2.7895 -2.6778 -2.6778 -1.5355 -1.5355 -1.4033 -1.4033 0.0006 0.0006 1.1193 1.1193 1.7888 1.7888 2.5139 2.5139 2.5270 2.5270 2.5945 2.5945 2.6018 2.6018 3.3011 3.3011 3.5871 3.5871 9.7466 9.7466 10.8832 10.8832 11.1379 11.1379 11.3991 11.3991 k = 0.4677 0.5000-0.0000 ( 11472 PWs) bands (ev): -14.0652 -14.0652 -9.6673 -9.6673 -9.5399 -9.5399 -9.5344 -9.5344 -3.6523 -3.6523 -3.4044 -3.4044 -2.9350 -2.9350 -2.8775 -2.8775 -2.7917 -2.7917 -2.6780 -2.6780 -1.5373 -1.5373 -1.4034 -1.4034 -0.0034 -0.0034 1.1233 1.1233 1.7855 1.7855 2.5108 2.5108 2.5239 2.5239 2.5995 2.5995 2.6046 2.6046 3.3066 3.3066 3.6005 3.6005 9.8209 9.8209 10.8493 10.8493 11.0869 11.0869 11.3816 11.3816 k = 0.4839 0.5000-0.0000 ( 11480 PWs) bands (ev): -14.0651 -14.0651 -9.6647 -9.6647 -9.5406 -9.5406 -9.5354 -9.5354 -3.6541 -3.6541 -3.4056 -3.4056 -2.9355 -2.9355 -2.8782 -2.8782 -2.7931 -2.7931 -2.6782 -2.6782 -1.5385 -1.5385 -1.4035 -1.4035 -0.0057 -0.0057 1.1257 1.1257 1.7836 1.7836 2.5090 2.5090 2.5220 2.5220 2.6023 2.6023 2.6065 2.6065 3.3099 3.3099 3.6086 3.6086 9.8717 9.8717 10.8207 10.8207 11.0570 11.0570 11.3724 11.3724 k = 0.5000 0.5000-0.0000 ( 11512 PWs) bands (ev): -14.0651 -14.0651 -9.6638 -9.6638 -9.5409 -9.5409 -9.5357 -9.5357 -3.6547 -3.6547 -3.4060 -3.4060 -2.9356 -2.9356 -2.8784 -2.8784 -2.7935 -2.7935 -2.6783 -2.6783 -1.5389 -1.5389 -1.4035 -1.4035 -0.0065 -0.0065 1.1265 1.1265 1.7829 1.7829 2.5083 2.5083 2.5214 2.5214 2.6032 2.6032 2.6072 2.6072 3.3110 3.3110 3.6113 3.6113 9.8899 9.8899 10.8092 10.8092 11.0475 11.0475 11.3695 11.3695 k = 0.5000 0.5000-0.0000 ( 11512 PWs) bands (ev): -14.0651 -14.0651 -9.6638 -9.6638 -9.5409 -9.5409 -9.5357 -9.5357 -3.6547 -3.6547 -3.4060 -3.4060 -2.9356 -2.9356 -2.8784 -2.8784 -2.7935 -2.7935 -2.6783 -2.6783 -1.5389 -1.5389 -1.4035 -1.4035 -0.0065 -0.0065 1.1265 1.1265 1.7829 1.7829 2.5083 2.5083 2.5214 2.5214 2.6032 2.6032 2.6072 2.6072 3.3110 3.3110 3.6113 3.6113 9.8899 9.8899 10.8092 10.8092 11.0475 11.0475 11.3695 11.3695 k = 0.4884 0.4884-0.0000 ( 11488 PWs) bands (ev): -14.0651 -14.0651 -9.6647 -9.6647 -9.5406 -9.5406 -9.5354 -9.5354 -3.6541 -3.6541 -3.4056 -3.4056 -2.9354 -2.9354 -2.8782 -2.8782 -2.7930 -2.7930 -2.6782 -2.6782 -1.5385 -1.5385 -1.4035 -1.4035 -0.0057 -0.0057 1.1256 1.1256 1.7836 1.7836 2.5090 2.5090 2.5220 2.5220 2.6023 2.6023 2.6065 2.6065 3.3098 3.3098 3.6085 3.6085 9.8709 9.8709 10.8214 10.8214 11.0572 11.0572 11.3725 11.3725 k = 0.4767 0.4767-0.0000 ( 11478 PWs) bands (ev): -14.0652 -14.0652 -9.6675 -9.6675 -9.5398 -9.5398 -9.5344 -9.5344 -3.6522 -3.6522 -3.4044 -3.4044 -2.9349 -2.9349 -2.8774 -2.8774 -2.7917 -2.7917 -2.6780 -2.6780 -1.5373 -1.5373 -1.4034 -1.4034 -0.0033 -0.0033 1.1231 1.1231 1.7856 1.7856 2.5107 2.5107 2.5242 2.5242 2.5996 2.5996 2.6043 2.6043 3.3063 3.3063 3.6002 3.6002 9.8172 9.8172 10.8546 10.8546 11.0856 11.0856 11.3817 11.3817 k = 0.4651 0.4651-0.0000 ( 11488 PWs) bands (ev): -14.0654 -14.0654 -9.6719 -9.6719 -9.5388 -9.5388 -9.5326 -9.5326 -3.6491 -3.6491 -3.4024 -3.4024 -2.9340 -2.9340 -2.8763 -2.8763 -2.7894 -2.7894 -2.6777 -2.6777 -1.5354 -1.5354 -1.4033 -1.4033 0.0008 0.0008 1.1190 1.1190 1.7890 1.7890 2.5132 2.5132 2.5281 2.5281 2.5950 2.5950 2.6009 2.6009 3.3003 3.3003 3.5867 3.5867 9.7370 9.7370 10.9018 10.9018 11.1292 11.1292 11.3981 11.3981 k = 0.4535 0.4535-0.0000 ( 11472 PWs) bands (ev): -14.0656 -14.0656 -9.6778 -9.6778 -9.5378 -9.5378 -9.5300 -9.5300 -3.6448 -3.6448 -3.3997 -3.3997 -2.9327 -2.9327 -2.8746 -2.8746 -2.7862 -2.7862 -2.6773 -2.6773 -1.5327 -1.5327 -1.4032 -1.4032 0.0064 0.0064 1.1134 1.1134 1.7938 1.7938 2.5158 2.5158 2.5342 2.5342 2.5888 2.5888 2.5962 2.5962 3.2917 3.2917 3.5686 3.5686 9.6383 9.6383 10.9576 10.9576 11.1804 11.1804 11.4240 11.4240 k = 0.4419 0.4419-0.0000 ( 11476 PWs) bands (ev): -14.0659 -14.0659 -9.6850 -9.6850 -9.5368 -9.5368 -9.5268 -9.5268 -3.6392 -3.6392 -3.3963 -3.3963 -2.9310 -2.9310 -2.8726 -2.8726 -2.7822 -2.7822 -2.6768 -2.6768 -1.5294 -1.5294 -1.4030 -1.4030 0.0137 0.0137 1.1063 1.1063 1.8000 1.8000 2.5185 2.5185 2.5420 2.5420 2.5809 2.5809 2.5904 2.5904 3.2800 3.2800 3.5467 3.5467 9.5269 9.5269 11.0199 11.0199 11.2279 11.2279 11.4630 11.4630 k = 0.4302 0.4302-0.0000 ( 11468 PWs) bands (ev): -14.0662 -14.0662 -9.6932 -9.6932 -9.5357 -9.5357 -9.5232 -9.5232 -3.6325 -3.6325 -3.3923 -3.3923 -2.9288 -2.9288 -2.8703 -2.8703 -2.7773 -2.7773 -2.6762 -2.6762 -1.5255 -1.5255 -1.4027 -1.4027 0.0224 0.0224 1.0980 1.0980 1.8077 1.8077 2.5212 2.5212 2.5505 2.5505 2.5716 2.5716 2.5844 2.5844 3.2650 3.2650 3.5219 3.5219 9.4070 9.4070 11.0874 11.0874 11.2619 11.2619 11.5156 11.5156 k = 0.4186 0.4186-0.0000 ( 11476 PWs) bands (ev): -14.0666 -14.0666 -9.7022 -9.7022 -9.5345 -9.5345 -9.5194 -9.5194 -3.6247 -3.6247 -3.3876 -3.3876 -2.9260 -2.9260 -2.8676 -2.8676 -2.7716 -2.7716 -2.6754 -2.6754 -1.5211 -1.5211 -1.4024 -1.4024 0.0327 0.0327 1.0886 1.0886 1.8168 1.8168 2.5239 2.5239 2.5552 2.5552 2.5617 2.5617 2.5820 2.5820 3.2461 3.2461 3.4955 3.4955 9.2813 9.2813 11.1564 11.1564 11.2830 11.2830 11.5717 11.5717 k = 0.4070 0.4070-0.0000 ( 11468 PWs) bands (ev): -14.0670 -14.0670 -9.7119 -9.7119 -9.5332 -9.5332 -9.5155 -9.5155 -3.6158 -3.6158 -3.3824 -3.3824 -2.9227 -2.9227 -2.8647 -2.8647 -2.7651 -2.7651 -2.6745 -2.6745 -1.5163 -1.5163 -1.4021 -1.4021 0.0445 0.0445 1.0782 1.0782 1.8274 1.8274 2.5258 2.5258 2.5478 2.5478 2.5535 2.5535 2.5891 2.5891 3.2231 3.2231 3.4686 3.4686 9.1514 9.1514 11.2081 11.2081 11.3122 11.3122 11.6108 11.6108 k = 0.3953 0.3953-0.0000 ( 11472 PWs) bands (ev): -14.0675 -14.0675 -9.7222 -9.7222 -9.5318 -9.5318 -9.5118 -9.5118 -3.6058 -3.6058 -3.3767 -3.3767 -2.9188 -2.9188 -2.8616 -2.8616 -2.7578 -2.7578 -2.6735 -2.6735 -1.5113 -1.5113 -1.4017 -1.4017 0.0577 0.0577 1.0670 1.0670 1.8396 1.8396 2.5226 2.5226 2.5389 2.5389 2.5444 2.5444 2.6025 2.6025 3.1958 3.1958 3.4424 3.4424 9.0187 9.0187 11.2140 11.2140 11.3810 11.3810 11.6235 11.6235 k = 0.3837 0.3837-0.0000 ( 11480 PWs) bands (ev): -14.0681 -14.0681 -9.7329 -9.7329 -9.5303 -9.5303 -9.5082 -9.5082 -3.5948 -3.5948 -3.3707 -3.3707 -2.9142 -2.9142 -2.8583 -2.8583 -2.7498 -2.7498 -2.6723 -2.6723 -1.5061 -1.5061 -1.4013 -1.4013 0.0722 0.0722 1.0551 1.0551 1.8534 1.8534 2.5076 2.5076 2.5316 2.5316 2.5410 2.5410 2.6184 2.6184 3.1644 3.1644 3.4176 3.4176 8.8839 8.8839 11.1915 11.1915 11.4742 11.4742 11.6173 11.6173 k = 0.3721 0.3721-0.0000 ( 11462 PWs) bands (ev): -14.0687 -14.0687 -9.7439 -9.7439 -9.5286 -9.5286 -9.5047 -9.5047 -3.5829 -3.5829 -3.3643 -3.3643 -2.9089 -2.9089 -2.8550 -2.8550 -2.7410 -2.7410 -2.6711 -2.6711 -1.5009 -1.5009 -1.4008 -1.4008 0.0882 0.0882 1.0429 1.0429 1.8689 1.8689 2.4854 2.4854 2.5211 2.5211 2.5441 2.5441 2.6358 2.6358 3.1298 3.1298 3.3947 3.3947 8.7477 8.7477 11.1561 11.1561 11.5774 11.5774 11.5975 11.5975 k = 0.3605 0.3605-0.0000 ( 11450 PWs) bands (ev): -14.0693 -14.0693 -9.7553 -9.7553 -9.5268 -9.5268 -9.5015 -9.5015 -3.5701 -3.5701 -3.3576 -3.3576 -2.9029 -2.9029 -2.8516 -2.8516 -2.7316 -2.7316 -2.6696 -2.6696 -1.4959 -1.4959 -1.4003 -1.4003 0.1054 0.1054 1.0303 1.0303 1.8862 1.8862 2.4578 2.4578 2.5107 2.5107 2.5486 2.5486 2.6541 2.6541 3.0932 3.0932 3.3736 3.3736 8.6106 8.6106 11.1129 11.1129 11.5653 11.5653 11.6822 11.6822 k = 0.3488 0.3488-0.0000 ( 11450 PWs) bands (ev): -14.0700 -14.0700 -9.7668 -9.7668 -9.5249 -9.5249 -9.4985 -9.4985 -3.5566 -3.5566 -3.3507 -3.3507 -2.8962 -2.8962 -2.8481 -2.8481 -2.7215 -2.7215 -2.6681 -2.6681 -1.4911 -1.4911 -1.3998 -1.3998 0.1240 0.1240 1.0176 1.0176 1.9054 1.9054 2.4249 2.4249 2.5012 2.5012 2.5536 2.5536 2.6731 2.6731 3.0559 3.0559 3.3541 3.3541 8.4729 8.4729 11.0643 11.0643 11.5221 11.5221 11.7454 11.7454 k = 0.3372 0.3372-0.0000 ( 11442 PWs) bands (ev): -14.0708 -14.0708 -9.7784 -9.7784 -9.5230 -9.5230 -9.4957 -9.4957 -3.5423 -3.5423 -3.3437 -3.3437 -2.8889 -2.8889 -2.8446 -2.8446 -2.7108 -2.7108 -2.6664 -2.6664 -1.4868 -1.4868 -1.3993 -1.3993 0.1437 0.1437 1.0049 1.0049 1.9264 1.9264 2.3862 2.3862 2.4929 2.4929 2.5590 2.5590 2.6926 2.6926 3.0195 3.0195 3.3359 3.3359 8.3350 8.3350 11.0121 11.0121 11.4691 11.4691 11.6753 11.6753 k = 0.3256 0.3256-0.0000 ( 11446 PWs) bands (ev): -14.0716 -14.0716 -9.7901 -9.7901 -9.5209 -9.5209 -9.4932 -9.4932 -3.5274 -3.5274 -3.3367 -3.3367 -2.8810 -2.8810 -2.8410 -2.8410 -2.6997 -2.6997 -2.6645 -2.6645 -1.4830 -1.4830 -1.3988 -1.3988 0.1647 0.1647 0.9924 0.9924 1.9495 1.9495 2.3416 2.3416 2.4859 2.4859 2.5648 2.5648 2.7124 2.7124 2.9850 2.9850 3.3188 3.3188 8.1971 8.1971 10.9573 10.9573 11.4083 11.4083 11.5671 11.5671 k = 0.3140 0.3140-0.0000 ( 11458 PWs) bands (ev): -14.0724 -14.0724 -9.8017 -9.8017 -9.5187 -9.5187 -9.4910 -9.4910 -3.5120 -3.5120 -3.3296 -3.3296 -2.8728 -2.8728 -2.8370 -2.8370 -2.6882 -2.6882 -2.6622 -2.6622 -1.4799 -1.4799 -1.3985 -1.3985 0.1868 0.1868 0.9801 0.9801 1.9747 1.9747 2.2911 2.2911 2.4804 2.4804 2.5708 2.5708 2.7323 2.7323 2.9532 2.9532 3.3025 3.3025 8.0596 8.0596 10.9006 10.9006 11.3412 11.3412 11.4549 11.4549 k = 0.3023 0.3023-0.0000 ( 11450 PWs) bands (ev): -14.0733 -14.0733 -9.8134 -9.8134 -9.5165 -9.5165 -9.4889 -9.4889 -3.4963 -3.4963 -3.3226 -3.3226 -2.8647 -2.8647 -2.8322 -2.8322 -2.6767 -2.6767 -2.6594 -2.6594 -1.4774 -1.4774 -1.3984 -1.3984 0.2101 0.2101 0.9682 0.9682 2.0020 2.0020 2.2351 2.2351 2.4767 2.4767 2.5771 2.5771 2.7521 2.7521 2.9245 2.9245 3.2868 3.2868 7.9225 7.9225 10.8427 10.8427 11.2695 11.2695 11.3431 11.3431 k = 0.2907 0.2907-0.0000 ( 11446 PWs) bands (ev): -14.0742 -14.0742 -9.8249 -9.8249 -9.5142 -9.5142 -9.4871 -9.4871 -3.4802 -3.4802 -3.3156 -3.3156 -2.8575 -2.8575 -2.8259 -2.8259 -2.6667 -2.6667 -2.6546 -2.6546 -1.4757 -1.4757 -1.3986 -1.3986 0.2345 0.2345 0.9566 0.9566 2.0313 2.0313 2.1744 2.1744 2.4749 2.4749 2.5836 2.5836 2.7718 2.7718 2.8992 2.8992 3.2717 3.2717 7.7862 7.7862 10.7840 10.7840 11.1941 11.1941 11.2331 11.2331 k = 0.2791 0.2791-0.0000 ( 11450 PWs) bands (ev): -14.0751 -14.0751 -9.8363 -9.8363 -9.5119 -9.5119 -9.4855 -9.4855 -3.4639 -3.4639 -3.3087 -3.3087 -2.8520 -2.8520 -2.8172 -2.8172 -2.6606 -2.6606 -2.6455 -2.6455 -1.4746 -1.4746 -1.3993 -1.3993 0.2600 0.2600 0.9457 0.9457 2.0612 2.0612 2.1111 2.1111 2.4749 2.4749 2.5903 2.5903 2.7911 2.7911 2.8770 2.8770 3.2572 3.2572 7.6507 7.6507 10.7248 10.7248 11.1145 11.1145 11.1272 11.1272 k = 0.2674 0.2674-0.0000 ( 11442 PWs) bands (ev): -14.0761 -14.0761 -9.8476 -9.8476 -9.5095 -9.5095 -9.4840 -9.4840 -3.4475 -3.4475 -3.3020 -3.3020 -2.8484 -2.8484 -2.8061 -2.8061 -2.6571 -2.6571 -2.6334 -2.6334 -1.4743 -1.4743 -1.4005 -1.4005 0.2866 0.2866 0.9352 0.9352 2.0366 2.0366 2.1011 2.1011 2.4769 2.4769 2.5971 2.5971 2.8098 2.8098 2.8579 2.8579 3.2432 3.2432 7.5165 7.5165 10.6654 10.6654 11.0172 11.0172 11.0400 11.0400 k = 0.2558 0.2558-0.0000 ( 11442 PWs) bands (ev): -14.0771 -14.0771 -9.8586 -9.8586 -9.5071 -9.5071 -9.4827 -9.4827 -3.4311 -3.4311 -3.2954 -3.2954 -2.8463 -2.8463 -2.7927 -2.7927 -2.6544 -2.6544 -2.6204 -2.6204 -1.4747 -1.4747 -1.4025 -1.4025 0.3142 0.3142 0.9254 0.9254 1.9666 1.9666 2.1363 2.1363 2.4809 2.4809 2.6040 2.6040 2.8260 2.8260 2.8432 2.8432 3.2297 3.2297 7.3835 7.3835 10.6059 10.6059 10.9151 10.9151 10.9596 10.9596 k = 0.2442 0.2442-0.0000 ( 11454 PWs) bands (ev): -14.0781 -14.0781 -9.8694 -9.8694 -9.5047 -9.5047 -9.4816 -9.4816 -3.4149 -3.4149 -3.2890 -3.2890 -2.8454 -2.8454 -2.7777 -2.7777 -2.6518 -2.6518 -2.6070 -2.6070 -1.4756 -1.4756 -1.4052 -1.4052 0.3428 0.3428 0.9163 0.9163 1.8936 1.8936 2.1748 2.1748 2.4868 2.4868 2.6109 2.6109 2.8230 2.8230 2.8494 2.8494 3.2167 3.2167 7.2521 7.2521 10.5466 10.5466 10.8157 10.8157 10.8793 10.8793 k = 0.2326 0.2326-0.0000 ( 11456 PWs) bands (ev): -14.0791 -14.0791 -9.8799 -9.8799 -9.5024 -9.5024 -9.4806 -9.4806 -3.3989 -3.3989 -3.2828 -3.2828 -2.8454 -2.8454 -2.7611 -2.7611 -2.6493 -2.6493 -2.5934 -2.5934 -1.4771 -1.4771 -1.4088 -1.4088 0.3722 0.3722 0.9078 0.9078 1.8193 1.8193 2.2156 2.2156 2.4946 2.4946 2.6179 2.6179 2.8110 2.8110 2.8658 2.8658 3.2044 3.2044 7.1224 7.1224 10.4876 10.4876 10.7194 10.7194 10.7993 10.7993 k = 0.2209 0.2209-0.0000 ( 11444 PWs) bands (ev): -14.0801 -14.0801 -9.8900 -9.8900 -9.5000 -9.5000 -9.4797 -9.4797 -3.3832 -3.3832 -3.2769 -3.2769 -2.8461 -2.8461 -2.7433 -2.7433 -2.6468 -2.6468 -2.5799 -2.5799 -1.4791 -1.4791 -1.4132 -1.4132 0.4025 0.4025 0.9000 0.9000 1.7446 1.7446 2.2585 2.2585 2.5042 2.5042 2.6248 2.6248 2.7998 2.7998 2.8822 2.8822 3.1927 3.1927 6.9947 6.9947 10.4290 10.4290 10.6266 10.6266 10.7199 10.7199 k = 0.2093 0.2093-0.0000 ( 11454 PWs) bands (ev): -14.0811 -14.0811 -9.8999 -9.8999 -9.4977 -9.4977 -9.4789 -9.4789 -3.3679 -3.3679 -3.2711 -3.2711 -2.8474 -2.8474 -2.7244 -2.7244 -2.6443 -2.6443 -2.5666 -2.5666 -1.4815 -1.4815 -1.4186 -1.4186 0.4334 0.4334 0.8929 0.8929 1.6700 1.6700 2.3030 2.3030 2.5155 2.5155 2.6317 2.6317 2.7898 2.7898 2.8980 2.8980 3.1817 3.1817 6.8691 6.8691 10.3709 10.3709 10.5374 10.5374 10.6414 10.6414 k = 0.1977 0.1977-0.0000 ( 11446 PWs) bands (ev): -14.0821 -14.0821 -9.9093 -9.9093 -9.4954 -9.4954 -9.4782 -9.4782 -3.3532 -3.3532 -3.2656 -3.2656 -2.8493 -2.8493 -2.7046 -2.7046 -2.6417 -2.6417 -2.5534 -2.5534 -1.4844 -1.4844 -1.4248 -1.4248 0.4648 0.4648 0.8865 0.8865 1.5962 1.5962 2.3489 2.3489 2.5286 2.5286 2.6384 2.6384 2.7809 2.7809 2.9131 2.9131 3.1715 3.1715 6.7461 6.7461 10.3136 10.3136 10.4520 10.4520 10.5640 10.5640 k = 0.1860 0.1860-0.0000 ( 11454 PWs) bands (ev): -14.0831 -14.0831 -9.9184 -9.9184 -9.4931 -9.4931 -9.4775 -9.4775 -3.3389 -3.3389 -3.2604 -3.2604 -2.8517 -2.8517 -2.6840 -2.6840 -2.6392 -2.6392 -2.5405 -2.5405 -1.4876 -1.4876 -1.4318 -1.4318 0.4965 0.4965 0.8807 0.8807 1.5237 1.5237 2.3955 2.3955 2.5435 2.5435 2.6450 2.6450 2.7730 2.7730 2.9273 2.9273 3.1622 3.1622 6.6258 6.6258 10.2571 10.2571 10.3706 10.3706 10.4881 10.4881 k = 0.1744 0.1744-0.0000 ( 11448 PWs) bands (ev): -14.0840 -14.0840 -9.9270 -9.9270 -9.4909 -9.4909 -9.4770 -9.4770 -3.3253 -3.3253 -3.2554 -3.2554 -2.8545 -2.8545 -2.6628 -2.6628 -2.6365 -2.6365 -2.5280 -2.5280 -1.4911 -1.4911 -1.4396 -1.4396 0.5282 0.5282 0.8757 0.8757 1.4530 1.4530 2.4419 2.4419 2.5607 2.5607 2.6513 2.6513 2.7660 2.7660 2.9408 2.9408 3.1537 3.1537 6.5085 6.5085 10.2016 10.2016 10.2933 10.2933 10.4138 10.4138 k = 0.1628 0.1628-0.0000 ( 11440 PWs) bands (ev): -14.0850 -14.0850 -9.9352 -9.9352 -9.4888 -9.4888 -9.4764 -9.4764 -3.3123 -3.3123 -3.2507 -3.2507 -2.8577 -2.8577 -2.6425 -2.6425 -2.6325 -2.6325 -2.5159 -2.5159 -1.4948 -1.4948 -1.4478 -1.4478 0.5597 0.5597 0.8713 0.8713 1.3846 1.3846 2.4863 2.4863 2.5811 2.5811 2.6574 2.6574 2.7600 2.7600 2.9534 2.9534 3.1462 3.1462 6.3946 6.3946 10.1475 10.1475 10.2203 10.2203 10.3414 10.3414 k = 0.1512 0.1512-0.0000 ( 11442 PWs) bands (ev): -14.0859 -14.0859 -9.9429 -9.9429 -9.4868 -9.4868 -9.4760 -9.4760 -3.3001 -3.3001 -3.2462 -3.2462 -2.8612 -2.8612 -2.6336 -2.6336 -2.6168 -2.6168 -2.5043 -2.5043 -1.4988 -1.4988 -1.4566 -1.4566 0.5907 0.5907 0.8675 0.8675 1.3189 1.3189 2.5261 2.5261 2.6068 2.6068 2.6633 2.6633 2.7548 2.7548 2.9652 2.9652 3.1397 3.1397 6.2844 6.2844 10.0950 10.0950 10.1517 10.1517 10.2713 10.2713 k = 0.1395 0.1395-0.0000 ( 11438 PWs) bands (ev): -14.0868 -14.0868 -9.9501 -9.9501 -9.4849 -9.4849 -9.4755 -9.4755 -3.2885 -3.2885 -3.2421 -3.2421 -2.8649 -2.8649 -2.6308 -2.6308 -2.5952 -2.5952 -2.4934 -2.4934 -1.5029 -1.5029 -1.4656 -1.4656 0.6207 0.6207 0.8644 0.8644 1.2564 1.2564 2.5583 2.5583 2.6394 2.6394 2.6690 2.6690 2.7505 2.7505 2.9763 2.9763 3.1342 3.1342 6.1784 6.1784 10.0445 10.0445 10.0876 10.0876 10.2036 10.2036 k = 0.1279 0.1279-0.0000 ( 11422 PWs) bands (ev): -14.0876 -14.0876 -9.9568 -9.9568 -9.4831 -9.4831 -9.4751 -9.4751 -3.2777 -3.2777 -3.2382 -3.2382 -2.8688 -2.8688 -2.6285 -2.6285 -2.5733 -2.5733 -2.4830 -2.4830 -1.5071 -1.5071 -1.4747 -1.4747 0.6494 0.6494 0.8621 0.8621 1.1975 1.1975 2.5832 2.5832 2.6701 2.6701 2.6821 2.6821 2.7476 2.7476 2.9870 2.9870 3.1297 3.1297 6.0770 6.0770 9.9961 9.9961 10.0282 10.0282 10.1388 10.1388 k = 0.1163 0.1163-0.0000 ( 11426 PWs) bands (ev): -14.0884 -14.0884 -9.9630 -9.9630 -9.4814 -9.4814 -9.4748 -9.4748 -3.2677 -3.2677 -3.2346 -3.2346 -2.8728 -2.8728 -2.6264 -2.6264 -2.5517 -2.5517 -2.4734 -2.4734 -1.5113 -1.5113 -1.4838 -1.4838 0.6762 0.6762 0.8605 0.8605 1.1427 1.1427 2.6031 2.6031 2.6765 2.6765 2.7188 2.7188 2.7479 2.7479 2.9976 2.9976 3.1262 3.1262 5.9808 5.9808 9.9505 9.9505 9.9736 9.9736 10.0773 10.0773 k = 0.1047 0.1047-0.0000 ( 11425 PWs) bands (ev): -14.0891 -14.0891 -9.9686 -9.9686 -9.4799 -9.4799 -9.4744 -9.4744 -3.2585 -3.2585 -3.2314 -3.2314 -2.8768 -2.8768 -2.6244 -2.6244 -2.5308 -2.5308 -2.4645 -2.4645 -1.5155 -1.5155 -1.4927 -1.4927 0.7005 0.7005 0.8599 0.8599 1.0924 1.0924 2.6202 2.6202 2.6804 2.6804 2.7364 2.7364 2.7698 2.7698 3.0085 3.0085 3.1237 3.1237 5.8903 5.8903 9.9077 9.9077 9.9238 9.9238 10.0195 10.0195 k = 0.0930 0.0930-0.0000 ( 11435 PWs) bands (ev): -14.0897 -14.0897 -9.9737 -9.9737 -9.4785 -9.4785 -9.4741 -9.4741 -3.2502 -3.2502 -3.2284 -3.2284 -2.8807 -2.8807 -2.6227 -2.6227 -2.5110 -2.5110 -2.4563 -2.4563 -1.5196 -1.5196 -1.5012 -1.5012 0.7217 0.7217 0.8603 0.8603 1.0470 1.0470 2.6351 2.6351 2.6834 2.6834 2.7378 2.7378 2.8061 2.8061 3.0202 3.0202 3.1220 3.1220 5.8062 5.8062 9.8683 9.8683 9.8790 9.8790 9.9659 9.9659 k = 0.0814 0.0814-0.0000 ( 11443 PWs) bands (ev): -14.0903 -14.0903 -9.9782 -9.9782 -9.4772 -9.4772 -9.4739 -9.4739 -3.2427 -3.2427 -3.2258 -3.2258 -2.8845 -2.8845 -2.6211 -2.6211 -2.4925 -2.4925 -2.4491 -2.4491 -1.5235 -1.5235 -1.5092 -1.5092 0.7391 0.7391 0.8622 0.8622 1.0071 1.0071 2.6481 2.6481 2.6856 2.6856 2.7382 2.7382 2.8398 2.8398 3.0335 3.0335 3.1209 3.1209 5.7291 5.7291 9.8326 9.8326 9.8392 9.8392 9.9171 9.9171 k = 0.0698 0.0698-0.0000 ( 11441 PWs) bands (ev): -14.0909 -14.0909 -9.9821 -9.9821 -9.4761 -9.4761 -9.4736 -9.4736 -3.2361 -3.2361 -3.2235 -3.2235 -2.8879 -2.8879 -2.6197 -2.6197 -2.4756 -2.4756 -2.4427 -2.4427 -1.5271 -1.5271 -1.5164 -1.5164 0.7518 0.7518 0.8656 0.8656 0.9731 0.9731 2.6593 2.6593 2.6872 2.6872 2.7391 2.7391 2.8679 2.8679 3.0486 3.0486 3.1204 3.1204 5.6600 5.6600 9.8008 9.8008 9.8046 9.8046 9.8736 9.8736 k = 0.0581 0.0581-0.0000 ( 11439 PWs) bands (ev): -14.0913 -14.0913 -9.9855 -9.9855 -9.4752 -9.4752 -9.4734 -9.4734 -3.2304 -3.2304 -3.2216 -3.2216 -2.8911 -2.8911 -2.6184 -2.6184 -2.4607 -2.4607 -2.4372 -2.4372 -1.5303 -1.5303 -1.5228 -1.5228 0.7598 0.7598 0.8704 0.8704 0.9453 0.9453 2.6687 2.6687 2.6881 2.6881 2.7405 2.7405 2.8899 2.8899 3.0652 3.0652 3.1204 3.1204 5.5995 5.5995 9.7733 9.7733 9.7752 9.7752 9.8359 9.8359 k = 0.0465 0.0465-0.0000 ( 11453 PWs) bands (ev): -14.0917 -14.0917 -9.9882 -9.9882 -9.4744 -9.4744 -9.4733 -9.4733 -3.2257 -3.2257 -3.2200 -3.2200 -2.8938 -2.8938 -2.6174 -2.6174 -2.4481 -2.4481 -2.4326 -2.4326 -1.5331 -1.5331 -1.5283 -1.5283 0.7634 0.7634 0.8760 0.8760 0.9238 0.9238 2.6763 2.6763 2.6887 2.6887 2.7423 2.7423 2.9058 2.9058 3.0822 3.0822 3.1205 3.1205 5.5485 5.5485 9.7502 9.7502 9.7510 9.7510 9.8045 9.8045 k = 0.0349 0.0349-0.0000 ( 11457 PWs) bands (ev): -14.0920 -14.0920 -9.9904 -9.9904 -9.4738 -9.4738 -9.4731 -9.4731 -3.2220 -3.2220 -3.2188 -3.2188 -2.8960 -2.8960 -2.6166 -2.6166 -2.4379 -2.4379 -2.4291 -2.4291 -1.5354 -1.5354 -1.5327 -1.5327 0.7637 0.7637 0.8817 0.8817 0.9083 0.9083 2.6820 2.6820 2.6890 2.6890 2.7442 2.7442 2.9167 2.9167 3.0978 3.0978 3.1208 3.1208 5.5079 5.5079 9.7319 9.7319 9.7322 9.7322 9.7798 9.7798 k = 0.0233 0.0233-0.0000 ( 11465 PWs) bands (ev): -14.0922 -14.0922 -9.9919 -9.9919 -9.4733 -9.4733 -9.4730 -9.4730 -3.2193 -3.2193 -3.2179 -3.2179 -2.8976 -2.8976 -2.6161 -2.6161 -2.4305 -2.4305 -2.4265 -2.4265 -1.5371 -1.5371 -1.5359 -1.5359 0.7625 0.7625 0.8864 0.8864 0.8981 0.8981 2.6860 2.6860 2.6890 2.6890 2.7457 2.7457 2.9237 2.9237 3.1104 3.1104 3.1210 3.1210 5.4782 5.4782 9.7186 9.7186 9.7187 9.7187 9.7620 9.7620 k = 0.0116 0.0116-0.0000 ( 11467 PWs) bands (ev): -14.0923 -14.0923 -9.9929 -9.9929 -9.4731 -9.4731 -9.4730 -9.4730 -3.2177 -3.2177 -3.2173 -3.2173 -2.8985 -2.8985 -2.6157 -2.6157 -2.4260 -2.4260 -2.4250 -2.4250 -1.5381 -1.5381 -1.5378 -1.5378 0.7610 0.7610 0.8895 0.8895 0.8924 0.8924 2.6883 2.6883 2.6891 2.6891 2.7468 2.7468 2.9275 2.9275 3.1185 3.1185 3.1212 3.1212 5.4602 5.4602 9.7105 9.7105 9.7105 9.7105 9.7513 9.7513 k = 0.0000 0.0000 0.0000 ( 11459 PWs) bands (ev): -14.0924 -14.0924 -9.9932 -9.9932 -9.4730 -9.4730 -9.4730 -9.4730 -3.2172 -3.2172 -3.2172 -3.2172 -2.8989 -2.8989 -2.6156 -2.6156 -2.4245 -2.4245 -2.4245 -2.4245 -1.5384 -1.5384 -1.5384 -1.5384 0.7604 0.7604 0.8905 0.8905 0.8905 0.8905 2.6891 2.6891 2.6891 2.6891 2.7472 2.7472 2.9288 2.9288 3.1213 3.1213 3.1213 3.1213 5.4541 5.4541 9.7078 9.7078 9.7078 9.7078 9.7477 9.7477 k = 0.0000 0.0000 0.0000 ( 11459 PWs) bands (ev): -14.0924 -14.0924 -9.9932 -9.9932 -9.4730 -9.4730 -9.4730 -9.4730 -3.2172 -3.2172 -3.2172 -3.2172 -2.8989 -2.8989 -2.6156 -2.6156 -2.4245 -2.4245 -2.4245 -2.4245 -1.5384 -1.5384 -1.5384 -1.5384 0.7604 0.7604 0.8905 0.8905 0.8905 0.8905 2.6891 2.6891 2.6891 2.6891 2.7472 2.7472 2.9288 2.9288 3.1213 3.1213 3.1213 3.1213 5.4541 5.4541 9.7078 9.7078 9.7078 9.7078 9.7477 9.7477 k = 0.0094 0.0094 0.0094 ( 11465 PWs) bands (ev): -14.0923 -14.0923 -9.9929 -9.9929 -9.4730 -9.4730 -9.4730 -9.4730 -3.2176 -3.2176 -3.2174 -3.2174 -2.8986 -2.8986 -2.6157 -2.6157 -2.4255 -2.4255 -2.4254 -2.4254 -1.5381 -1.5381 -1.5378 -1.5378 0.7610 0.7610 0.8893 0.8893 0.8925 0.8925 2.6883 2.6883 2.6891 2.6891 2.7468 2.7468 2.9276 2.9276 3.1184 3.1184 3.1213 3.1213 5.4601 5.4601 9.7105 9.7105 9.7105 9.7105 9.7512 9.7512 k = 0.0189 0.0189 0.0189 ( 11468 PWs) bands (ev): -14.0922 -14.0922 -9.9919 -9.9919 -9.4732 -9.4732 -9.4732 -9.4732 -3.2189 -3.2189 -3.2182 -3.2182 -2.8976 -2.8976 -2.6161 -2.6161 -2.4286 -2.4286 -2.4283 -2.4283 -1.5371 -1.5371 -1.5358 -1.5358 0.7622 0.7622 0.8861 0.8861 0.8985 0.8985 2.6858 2.6858 2.6892 2.6892 2.7458 2.7458 2.9237 2.9237 3.1101 3.1101 3.1215 3.1215 5.4779 5.4779 9.7185 9.7185 9.7186 9.7186 9.7618 9.7618 k = 0.0283 0.0283 0.0283 ( 11456 PWs) bands (ev): -14.0920 -14.0920 -9.9904 -9.9904 -9.4735 -9.4735 -9.4734 -9.4734 -3.2211 -3.2211 -3.2196 -3.2196 -2.8960 -2.8960 -2.6166 -2.6166 -2.4337 -2.4337 -2.4331 -2.4331 -1.5355 -1.5355 -1.5326 -1.5326 0.7626 0.7626 0.8826 0.8826 0.9084 0.9084 2.6818 2.6818 2.6891 2.6891 2.7443 2.7443 2.9167 2.9167 3.0975 3.0975 3.1217 3.1217 5.5071 5.5071 9.7317 9.7317 9.7319 9.7319 9.7791 9.7791 k = 0.0377 0.0377 0.0377 ( 11450 PWs) bands (ev): -14.0917 -14.0917 -9.9883 -9.9883 -9.4739 -9.4739 -9.4738 -9.4738 -3.2240 -3.2240 -3.2215 -3.2215 -2.8938 -2.8938 -2.6174 -2.6174 -2.4408 -2.4408 -2.4396 -2.4396 -1.5334 -1.5334 -1.5282 -1.5282 0.7590 0.7590 0.8819 0.8819 0.9222 0.9222 2.6763 2.6763 2.6882 2.6882 2.7430 2.7430 2.9053 2.9053 3.0821 3.0821 3.1221 3.1221 5.5471 5.5471 9.7500 9.7500 9.7505 9.7505 9.8032 9.8032 k = 0.0472 0.0472 0.0472 ( 11435 PWs) bands (ev): -14.0913 -14.0913 -9.9856 -9.9856 -9.4744 -9.4744 -9.4742 -9.4742 -3.2278 -3.2278 -3.2240 -3.2240 -2.8912 -2.8912 -2.6184 -2.6184 -2.4497 -2.4497 -2.4479 -2.4479 -1.5308 -1.5308 -1.5227 -1.5227 0.7484 0.7484 0.8871 0.8871 0.9398 0.9398 2.6693 2.6693 2.6862 2.6862 2.7423 2.7423 2.8884 2.8884 3.0663 3.0663 3.1225 3.1225 5.5971 5.5971 9.7733 9.7733 9.7741 9.7741 9.8336 9.8336 k = 0.0566 0.0566 0.0566 ( 11435 PWs) bands (ev): -14.0909 -14.0909 -9.9822 -9.9822 -9.4750 -9.4750 -9.4747 -9.4747 -3.2322 -3.2322 -3.2270 -3.2270 -2.8881 -2.8881 -2.6196 -2.6196 -2.4602 -2.4602 -2.4577 -2.4577 -1.5277 -1.5277 -1.5163 -1.5163 0.7293 0.7293 0.9001 0.9001 0.9613 0.9613 2.6609 2.6609 2.6823 2.6823 2.7429 2.7429 2.8647 2.8647 3.0519 3.0519 3.1232 3.1232 5.6564 5.6564 9.8013 9.8013 9.8025 9.8025 9.8699 9.8699 k = 0.0660 0.0660 0.0660 ( 11432 PWs) bands (ev): -14.0904 -14.0904 -9.9783 -9.9783 -9.4757 -9.4757 -9.4754 -9.4754 -3.2374 -3.2374 -3.2306 -3.2306 -2.8848 -2.8848 -2.6210 -2.6210 -2.4723 -2.4723 -2.4690 -2.4690 -1.5244 -1.5244 -1.5089 -1.5089 0.7023 0.7023 0.9202 0.9202 0.9864 0.9864 2.6514 2.6514 2.6761 2.6761 2.7453 2.7453 2.8338 2.8338 3.0406 3.0406 3.1240 3.1240 5.7239 5.7239 9.8338 9.8338 9.8354 9.8354 9.9117 9.9117 k = 0.0755 0.0755 0.0755 ( 11423 PWs) bands (ev): -14.0898 -14.0898 -9.9737 -9.9737 -9.4765 -9.4765 -9.4761 -9.4761 -3.2432 -3.2432 -3.2347 -3.2347 -2.8812 -2.8812 -2.6226 -2.6226 -2.4858 -2.4858 -2.4816 -2.4816 -1.5209 -1.5209 -1.5008 -1.5008 0.6688 0.6688 0.9464 0.9464 1.0152 1.0152 2.6407 2.6407 2.6676 2.6676 2.7495 2.7495 2.7964 2.7964 3.0324 3.0324 3.1250 3.1250 5.7988 5.7988 9.8704 9.8704 9.8727 9.8727 9.9584 9.9584 k = 0.0849 0.0849 0.0849 ( 11422 PWs) bands (ev): -14.0891 -14.0891 -9.9686 -9.9686 -9.4774 -9.4774 -9.4769 -9.4769 -3.2496 -3.2496 -3.2395 -3.2395 -2.8775 -2.8775 -2.6243 -2.6243 -2.5005 -2.5005 -2.4953 -2.4953 -1.5173 -1.5173 -1.4921 -1.4921 0.6300 0.6300 0.9777 0.9777 1.0475 1.0475 2.6291 2.6291 2.6568 2.6568 2.7534 2.7534 2.7561 2.7561 3.0272 3.0272 3.1263 3.1263 5.8804 5.8804 9.9110 9.9110 9.9140 9.9140 10.0094 10.0094 k = 0.0943 0.0943 0.0943 ( 11434 PWs) bands (ev): -14.0884 -14.0884 -9.9628 -9.9628 -9.4784 -9.4784 -9.4777 -9.4777 -3.2565 -3.2565 -3.2448 -3.2448 -2.8737 -2.8737 -2.6261 -2.6261 -2.5162 -2.5162 -2.5101 -2.5101 -1.5138 -1.5138 -1.4830 -1.4830 0.5866 0.5866 1.0133 1.0133 1.0832 1.0832 2.6166 2.6166 2.6433 2.6433 2.7089 2.7089 2.7627 2.7627 3.0242 3.0242 3.1277 3.1277 5.9677 5.9677 9.9551 9.9551 9.9590 9.9590 10.0640 10.0640 k = 0.1038 0.1038 0.1038 ( 11434 PWs) bands (ev): -14.0876 -14.0876 -9.9565 -9.9565 -9.4795 -9.4795 -9.4787 -9.4787 -3.2639 -3.2639 -3.2507 -3.2507 -2.8701 -2.8701 -2.6280 -2.6280 -2.5328 -2.5328 -2.5257 -2.5257 -1.5103 -1.5103 -1.4736 -1.4736 0.5394 0.5394 1.0530 1.0530 1.1222 1.1222 2.6035 2.6035 2.6243 2.6243 2.6652 2.6652 2.7713 2.7713 3.0230 3.0230 3.1295 3.1295 6.0603 6.0603 10.0024 10.0024 10.0073 10.0073 10.1216 10.1216 k = 0.1132 0.1132 0.1132 ( 11437 PWs) bands (ev): -14.0868 -14.0868 -9.9496 -9.9496 -9.4806 -9.4806 -9.4797 -9.4797 -3.2718 -3.2718 -3.2572 -3.2572 -2.8667 -2.8667 -2.6300 -2.6300 -2.5500 -2.5500 -2.5420 -2.5420 -1.5071 -1.5071 -1.4642 -1.4642 0.4888 0.4888 1.0963 1.0963 1.1644 1.1644 2.5900 2.5900 2.5905 2.5905 2.6338 2.6338 2.7810 2.7810 3.0233 3.0233 3.1316 3.1316 6.1573 6.1573 10.0525 10.0525 10.0587 10.0587 10.1813 10.1813 k = 0.1226 0.1226 0.1226 ( 11449 PWs) bands (ev): -14.0859 -14.0859 -9.9421 -9.9421 -9.4818 -9.4818 -9.4808 -9.4808 -3.2802 -3.2802 -3.2643 -3.2643 -2.8636 -2.8636 -2.6321 -2.6321 -2.5678 -2.5678 -2.5588 -2.5588 -1.5042 -1.5042 -1.4549 -1.4549 0.4355 0.4355 1.1430 1.1430 1.2096 1.2096 2.5436 2.5436 2.5761 2.5761 2.6141 2.6141 2.7917 2.7917 3.0248 3.0248 3.1340 3.1340 6.2583 6.2583 10.1051 10.1051 10.1126 10.1126 10.2424 10.2424 k = 0.1321 0.1321 0.1321 ( 11449 PWs) bands (ev): -14.0850 -14.0850 -9.9340 -9.9340 -9.4831 -9.4831 -9.4819 -9.4819 -3.2890 -3.2890 -3.2719 -3.2719 -2.8609 -2.8609 -2.6341 -2.6341 -2.5860 -2.5860 -2.5759 -2.5759 -1.5017 -1.5017 -1.4458 -1.4458 0.3796 0.3796 1.1928 1.1928 1.2577 1.2577 2.4932 2.4932 2.5621 2.5621 2.5974 2.5974 2.8033 2.8033 3.0272 3.0272 3.1367 3.1367 6.3627 6.3627 10.1597 10.1597 10.1688 10.1688 10.3041 10.3041 k = 0.1415 0.1415 0.1415 ( 11437 PWs) bands (ev): -14.0840 -14.0840 -9.9253 -9.9253 -9.4845 -9.4845 -9.4831 -9.4831 -3.2982 -3.2982 -3.2802 -3.2802 -2.8588 -2.8588 -2.6360 -2.6360 -2.6044 -2.6044 -2.5933 -2.5933 -1.4996 -1.4996 -1.4372 -1.4372 0.3217 0.3217 1.2456 1.2456 1.3085 1.3085 2.4426 2.4426 2.5481 2.5481 2.5814 2.5814 2.8157 2.8157 3.0306 3.0306 3.1399 3.1399 6.4702 6.4702 10.2161 10.2161 10.2269 10.2269 10.3658 10.3658 k = 0.1509 0.1509 0.1509 ( 11440 PWs) bands (ev): -14.0830 -14.0830 -9.9162 -9.9162 -9.4859 -9.4859 -9.4844 -9.4844 -3.3078 -3.3078 -3.2891 -3.2891 -2.8574 -2.8574 -2.6380 -2.6380 -2.6229 -2.6229 -2.6106 -2.6106 -1.4980 -1.4980 -1.4292 -1.4292 0.2621 0.2621 1.3010 1.3010 1.3620 1.3620 2.3929 2.3929 2.5343 2.5343 2.5656 2.5656 2.8290 2.8290 3.0347 3.0347 3.1434 3.1434 6.5803 6.5803 10.2738 10.2738 10.2864 10.2864 10.4266 10.4266 k = 0.1604 0.1604 0.1604 ( 11440 PWs) bands (ev): -14.0820 -14.0820 -9.9064 -9.9064 -9.4874 -9.4874 -9.4857 -9.4857 -3.3177 -3.3177 -3.2986 -3.2986 -2.8566 -2.8566 -2.6413 -2.6413 -2.6406 -2.6406 -2.6271 -2.6271 -1.4970 -1.4970 -1.4220 -1.4220 0.2010 0.2010 1.3590 1.3590 1.4179 1.4179 2.3449 2.3449 2.5208 2.5208 2.5500 2.5500 2.8429 2.8429 3.0397 3.0397 3.1474 3.1474 6.6926 6.6926 10.3324 10.3324 10.3470 10.3470 10.4860 10.4860 k = 0.1698 0.1698 0.1698 ( 11440 PWs) bands (ev): -14.0809 -14.0809 -9.8962 -9.8962 -9.4889 -9.4889 -9.4870 -9.4870 -3.3281 -3.3281 -3.3086 -3.3086 -2.8568 -2.8568 -2.6596 -2.6596 -2.6490 -2.6490 -2.6375 -2.6375 -1.4965 -1.4965 -1.4157 -1.4157 0.1388 0.1388 1.4194 1.4194 1.4761 1.4761 2.2991 2.2991 2.5077 2.5077 2.5347 2.5347 2.8576 2.8576 3.0454 3.0454 3.1518 3.1518 6.8069 6.8069 10.3916 10.3916 10.4083 10.4083 10.5434 10.5434 k = 0.1792 0.1792 0.1792 ( 11440 PWs) bands (ev): -14.0798 -14.0798 -9.8854 -9.8854 -9.4904 -9.4904 -9.4884 -9.4884 -3.3388 -3.3388 -3.3192 -3.3192 -2.8579 -2.8579 -2.6777 -2.6777 -2.6648 -2.6648 -2.6399 -2.6399 -1.4967 -1.4967 -1.4106 -1.4106 0.0757 0.0757 1.4819 1.4819 1.5364 1.5364 2.2560 2.2560 2.4953 2.4953 2.5198 2.5198 2.8728 2.8728 3.0517 3.0517 3.1568 3.1568 6.9228 6.9228 10.4509 10.4509 10.4697 10.4697 10.5983 10.5983 k = 0.1887 0.1887 0.1887 ( 11461 PWs) bands (ev): -14.0788 -14.0788 -9.8742 -9.8742 -9.4920 -9.4920 -9.4897 -9.4897 -3.3499 -3.3499 -3.3304 -3.3304 -2.8599 -2.8599 -2.6954 -2.6954 -2.6814 -2.6814 -2.6409 -2.6409 -1.4974 -1.4974 -1.4066 -1.4066 0.0120 0.0120 1.5463 1.5463 1.5987 1.5987 2.2159 2.2159 2.4835 2.4835 2.5054 2.5054 2.8886 2.8886 3.0588 3.0588 3.1622 3.1622 7.0401 7.0401 10.5098 10.5098 10.5308 10.5308 10.6503 10.6503 k = 0.1981 0.1981 0.1981 ( 11458 PWs) bands (ev): -14.0777 -14.0777 -9.8625 -9.8625 -9.4935 -9.4935 -9.4911 -9.4911 -3.3612 -3.3612 -3.3420 -3.3420 -2.8631 -2.8631 -2.7128 -2.7128 -2.6978 -2.6978 -2.6413 -2.6413 -1.4988 -1.4988 -1.4040 -1.4040 -0.0522 -0.0522 1.6125 1.6125 1.6627 1.6627 2.1792 2.1792 2.4726 2.4726 2.4916 2.4916 2.9050 2.9050 3.0665 3.0665 3.1682 3.1682 7.1585 7.1585 10.5678 10.5678 10.5910 10.5910 10.6988 10.6988 k = 0.2075 0.2075 0.2075 ( 11482 PWs) bands (ev): -14.0766 -14.0766 -9.8504 -9.8504 -9.4951 -9.4951 -9.4925 -9.4925 -3.3729 -3.3729 -3.3541 -3.3541 -2.8673 -2.8673 -2.7297 -2.7297 -2.7138 -2.7138 -2.6411 -2.6411 -1.5009 -1.5009 -1.4028 -1.4028 -0.1166 -0.1166 1.6801 1.6801 1.7283 1.7283 2.1462 2.1462 2.4626 2.4626 2.4786 2.4786 2.9218 2.9218 3.0750 3.0750 3.1747 3.1747 7.2777 7.2777 10.6242 10.6242 10.6495 10.6495 10.7436 10.7436 k = 0.2170 0.2170 0.2170 ( 11488 PWs) bands (ev): -14.0755 -14.0755 -9.8379 -9.8379 -9.4967 -9.4967 -9.4939 -9.4939 -3.3849 -3.3849 -3.3666 -3.3666 -2.8727 -2.8727 -2.7461 -2.7461 -2.7293 -2.7293 -2.6406 -2.6406 -1.5035 -1.5035 -1.4031 -1.4031 -0.1810 -0.1810 1.7490 1.7490 1.7952 1.7952 2.1170 2.1170 2.4537 2.4537 2.4665 2.4665 2.9390 2.9390 3.0841 3.0841 3.1818 3.1818 7.3976 7.3976 10.6781 10.6781 10.7052 10.7052 10.7843 10.7843 k = 0.2264 0.2264 0.2264 ( 11482 PWs) bands (ev): -14.0744 -14.0744 -9.8250 -9.8250 -9.4983 -9.4983 -9.4954 -9.4954 -3.3972 -3.3972 -3.3796 -3.3796 -2.8791 -2.8791 -2.7619 -2.7619 -2.7443 -2.7443 -2.6396 -2.6396 -1.5067 -1.5067 -1.4049 -1.4049 -0.2452 -0.2452 1.8188 1.8188 1.8631 1.8631 2.0918 2.0918 2.4460 2.4460 2.4555 2.4555 2.9565 2.9565 3.0938 3.0938 3.1895 3.1895 7.5179 7.5179 10.7285 10.7285 10.7570 10.7570 10.8206 10.8206 k = 0.2358 0.2358 0.2358 ( 11476 PWs) bands (ev): -14.0734 -14.0734 -9.8118 -9.8118 -9.4999 -9.4999 -9.4968 -9.4968 -3.4096 -3.4096 -3.3928 -3.3928 -2.8866 -2.8866 -2.7772 -2.7772 -2.7588 -2.7588 -2.6383 -2.6383 -1.5105 -1.5105 -1.4081 -1.4081 -0.3091 -0.3091 1.8892 1.8892 1.9317 1.9317 2.0708 2.0708 2.4397 2.4397 2.4458 2.4458 2.9744 2.9744 3.1042 3.1042 3.1978 3.1978 7.6383 7.6383 10.7740 10.7740 10.8032 10.8032 10.8524 10.8524 k = 0.2453 0.2453 0.2453 ( 11482 PWs) bands (ev): -14.0723 -14.0723 -9.7983 -9.7983 -9.5015 -9.5015 -9.4982 -9.4982 -3.4223 -3.4223 -3.4063 -3.4063 -2.8950 -2.8950 -2.7918 -2.7918 -2.7726 -2.7726 -2.6366 -2.6366 -1.5149 -1.5149 -1.4129 -1.4129 -0.3726 -0.3726 1.9595 1.9595 2.0006 2.0006 2.0539 2.0539 2.4350 2.4350 2.4379 2.4379 2.9925 2.9925 3.1152 3.1152 3.2066 3.2066 7.7586 7.7586 10.8130 10.8130 10.8416 10.8416 10.8795 10.8795 k = 0.2547 0.2547 0.2547 ( 11482 PWs) bands (ev): -14.0713 -14.0713 -9.7845 -9.7845 -9.5031 -9.5031 -9.4995 -9.4995 -3.4351 -3.4351 -3.4201 -3.4201 -2.9043 -2.9043 -2.8059 -2.8059 -2.7859 -2.7859 -2.6346 -2.6346 -1.5197 -1.5197 -1.4190 -1.4190 -0.4354 -0.4354 2.0278 2.0278 2.0424 2.0424 2.0691 2.0691 2.4324 2.4324 2.4325 2.4325 3.0108 3.0108 3.1269 3.1269 3.2161 3.2161 7.8786 7.8786 10.8434 10.8434 10.8696 10.8696 10.9018 10.9018 k = 0.2642 0.2642 0.2642 ( 11476 PWs) bands (ev): -14.0703 -14.0703 -9.7705 -9.7705 -9.5046 -9.5046 -9.5009 -9.5009 -3.4480 -3.4480 -3.4340 -3.4340 -2.9144 -2.9144 -2.8193 -2.8193 -2.7987 -2.7987 -2.6323 -2.6323 -1.5250 -1.5250 -1.4264 -1.4264 -0.4974 -0.4974 2.0317 2.0317 2.0972 2.0972 2.1360 2.1360 2.4302 2.4302 2.4330 2.4330 3.0291 3.0291 3.1391 3.1391 3.2263 3.2263 7.9980 7.9980 10.8629 10.8629 10.8845 10.8845 10.9195 10.9195 k = 0.2736 0.2736 0.2736 ( 11479 PWs) bands (ev): -14.0693 -14.0693 -9.7564 -9.7564 -9.5061 -9.5061 -9.5022 -9.5022 -3.4610 -3.4610 -3.4480 -3.4480 -2.9251 -2.9251 -2.8321 -2.8321 -2.8110 -2.8110 -2.6298 -2.6298 -1.5307 -1.5307 -1.4351 -1.4351 -0.5585 -0.5585 2.0269 2.0269 2.1603 2.1603 2.1993 2.1993 2.4336 2.4336 2.4383 2.4383 3.0476 3.0476 3.1520 3.1520 3.2370 3.2370 8.1164 8.1164 10.8696 10.8696 10.8838 10.8838 10.9327 10.9327 k = 0.2830 0.2830 0.2830 ( 11479 PWs) bands (ev): -14.0684 -14.0684 -9.7421 -9.7421 -9.5076 -9.5076 -9.5035 -9.5035 -3.4740 -3.4740 -3.4620 -3.4620 -2.9363 -2.9363 -2.8443 -2.8443 -2.8229 -2.8229 -2.6271 -2.6271 -1.5368 -1.5368 -1.4448 -1.4448 -0.6184 -0.6184 2.0258 2.0258 2.2154 2.2154 2.2554 2.2554 2.4460 2.4460 2.4520 2.4520 3.0660 3.0660 3.1654 3.1654 3.2483 3.2483 8.2336 8.2336 10.8615 10.8615 10.8659 10.8659 10.9418 10.9418 k = 0.2925 0.2925 0.2925 ( 11473 PWs) bands (ev): -14.0675 -14.0675 -9.7278 -9.7278 -9.5091 -9.5091 -9.5048 -9.5048 -3.4869 -3.4869 -3.4760 -3.4760 -2.9479 -2.9479 -2.8559 -2.8559 -2.8343 -2.8343 -2.6243 -2.6243 -1.5431 -1.5431 -1.4554 -1.4554 -0.6772 -0.6772 2.0281 2.0281 2.2574 2.2574 2.2986 2.2986 2.4723 2.4723 2.4791 2.4791 3.0844 3.0844 3.1794 3.1794 3.2603 3.2603 8.3491 8.3491 10.8308 10.8308 10.8382 10.8382 10.9475 10.9475 k = 0.3019 0.3019 0.3019 ( 11494 PWs) bands (ev): -14.0666 -14.0666 -9.7135 -9.7135 -9.5105 -9.5105 -9.5060 -9.5060 -3.4997 -3.4997 -3.4898 -3.4898 -2.9598 -2.9598 -2.8670 -2.8670 -2.8454 -2.8454 -2.6214 -2.6214 -1.5497 -1.5497 -1.4668 -1.4668 -0.7346 -0.7346 2.0337 2.0337 2.2838 2.2838 2.3261 2.3261 2.5145 2.5145 2.5224 2.5224 3.1027 3.1027 3.1939 3.1939 3.2728 3.2728 8.4624 8.4624 10.7803 10.7803 10.8001 10.8001 10.9505 10.9505 k = 0.3113 0.3113 0.3113 ( 11488 PWs) bands (ev): -14.0658 -14.0658 -9.6993 -9.6993 -9.5118 -9.5118 -9.5072 -9.5072 -3.5124 -3.5124 -3.5035 -3.5035 -2.9719 -2.9719 -2.8774 -2.8774 -2.8562 -2.8562 -2.6184 -2.6184 -1.5565 -1.5565 -1.4788 -1.4788 -0.7904 -0.7904 2.0421 2.0421 2.2978 2.2978 2.3414 2.3414 2.5692 2.5692 2.5780 2.5780 3.1208 3.1208 3.2090 3.2090 3.2860 3.2860 8.5730 8.5730 10.7168 10.7168 10.7488 10.7488 10.9517 10.9517 k = 0.3208 0.3208 0.3208 ( 11491 PWs) bands (ev): -14.0650 -14.0650 -9.6852 -9.6852 -9.5131 -9.5131 -9.5084 -9.5084 -3.5249 -3.5249 -3.5169 -3.5169 -2.9840 -2.9840 -2.8873 -2.8873 -2.8666 -2.8666 -2.6153 -2.6153 -1.5634 -1.5634 -1.4913 -1.4913 -0.8446 -0.8446 2.0532 2.0532 2.3045 2.3045 2.3498 2.3498 2.6310 2.6310 2.6403 2.6403 3.1386 3.1386 3.2247 3.2247 3.2997 3.2997 8.6804 8.6804 10.6433 10.6433 10.6865 10.6865 10.9521 10.9521 k = 0.3302 0.3302 0.3302 ( 11494 PWs) bands (ev): -14.0642 -14.0642 -9.6712 -9.6712 -9.5144 -9.5144 -9.5095 -9.5095 -3.5371 -3.5371 -3.5301 -3.5301 -2.9961 -2.9961 -2.8966 -2.8966 -2.8766 -2.8766 -2.6123 -2.6123 -1.5704 -1.5704 -1.5040 -1.5040 -0.8970 -0.8970 2.0665 2.0665 2.3074 2.3074 2.3548 2.3548 2.6960 2.6960 2.7052 2.7052 3.1562 3.1562 3.2410 3.2410 3.3140 3.3140 8.7838 8.7838 10.5625 10.5625 10.6158 10.6158 10.9530 10.9530 k = 0.3396 0.3396 0.3396 ( 11494 PWs) bands (ev): -14.0635 -14.0635 -9.6576 -9.6576 -9.5156 -9.5156 -9.5106 -9.5106 -3.5490 -3.5490 -3.5428 -3.5428 -3.0082 -3.0082 -2.9054 -2.9054 -2.8863 -2.8863 -2.6092 -2.6092 -1.5773 -1.5773 -1.5168 -1.5168 -0.9474 -0.9474 2.0816 2.0816 2.3084 2.3084 2.3580 2.3580 2.7618 2.7618 2.7708 2.7708 3.1734 3.1734 3.2579 3.2579 3.3290 3.3290 8.8825 8.8825 10.4771 10.4771 10.5390 10.5390 10.9554 10.9554 k = 0.3491 0.3491 0.3491 ( 11494 PWs) bands (ev): -14.0628 -14.0628 -9.6442 -9.6442 -9.5167 -9.5167 -9.5116 -9.5116 -3.5606 -3.5606 -3.5552 -3.5552 -3.0201 -3.0201 -2.9136 -2.9136 -2.8957 -2.8957 -2.6062 -2.6062 -1.5842 -1.5842 -1.5296 -1.5296 -0.9957 -0.9957 2.0982 2.0982 2.3086 2.3086 2.3603 2.3603 2.8268 2.8268 2.8358 2.8358 3.1902 3.1902 3.2757 3.2757 3.3445 3.3445 8.9755 8.9755 10.3890 10.3890 10.4582 10.4582 10.9608 10.9608 k = 0.3585 0.3585 0.3585 ( 11491 PWs) bands (ev): -14.0622 -14.0622 -9.6312 -9.6312 -9.5178 -9.5178 -9.5125 -9.5125 -3.5717 -3.5717 -3.5670 -3.5670 -3.0317 -3.0317 -2.9213 -2.9213 -2.9047 -2.9047 -2.6033 -2.6033 -1.5910 -1.5910 -1.5422 -1.5422 -1.0419 -1.0419 2.1157 2.1157 2.3086 2.3086 2.3622 2.3622 2.8898 2.8898 2.8991 2.8991 3.2065 3.2065 3.2944 3.2944 3.3607 3.3607 9.0620 9.0620 10.2999 10.2999 10.3752 10.3752 10.9705 10.9705 k = 0.3679 0.3679 0.3679 ( 11503 PWs) bands (ev): -14.0616 -14.0616 -9.6187 -9.6187 -9.5188 -9.5188 -9.5134 -9.5134 -3.5823 -3.5823 -3.5784 -3.5784 -3.0430 -3.0430 -2.9285 -2.9285 -2.9133 -2.9133 -2.6005 -2.6005 -1.5976 -1.5976 -1.5545 -1.5545 -1.0857 -1.0857 2.1338 2.1338 2.3089 2.3089 2.3638 2.3638 2.9499 2.9499 2.9602 2.9602 3.2224 3.2224 3.3143 3.3143 3.3778 3.3778 9.1411 9.1411 10.2114 10.2114 10.2917 10.2917 10.9857 10.9857 k = 0.3774 0.3774 0.3774 ( 11485 PWs) bands (ev): -14.0610 -14.0610 -9.6067 -9.6067 -9.5197 -9.5197 -9.5142 -9.5142 -3.5925 -3.5925 -3.5891 -3.5891 -3.0539 -3.0539 -2.9352 -2.9352 -2.9215 -2.9215 -2.5977 -2.5977 -1.6040 -1.6040 -1.5664 -1.5664 -1.1270 -1.1270 2.1519 2.1519 2.3096 2.3096 2.3652 2.3652 3.0061 3.0061 3.0181 3.0181 3.2376 3.2376 3.3357 3.3357 3.3956 3.3956 9.2118 9.2118 10.1247 10.1247 10.2090 10.2090 11.0076 11.0076 k = 0.3868 0.3868 0.3868 ( 11491 PWs) bands (ev): -14.0605 -14.0605 -9.5953 -9.5953 -9.5205 -9.5205 -9.5150 -9.5150 -3.6021 -3.6021 -3.5992 -3.5992 -3.0644 -3.0644 -2.9413 -2.9413 -2.9292 -2.9292 -2.5951 -2.5951 -1.6101 -1.6101 -1.5778 -1.5778 -1.1657 -1.1657 2.1696 2.1696 2.3111 2.3111 2.3665 2.3665 3.0575 3.0575 3.0723 3.0723 3.2522 3.2522 3.3591 3.3591 3.4145 3.4145 9.2736 9.2736 10.0409 10.0409 10.1282 10.1282 11.0370 11.0370 k = 0.3962 0.3962 0.3962 ( 11479 PWs) bands (ev): -14.0600 -14.0600 -9.5845 -9.5845 -9.5213 -9.5213 -9.5157 -9.5157 -3.6110 -3.6110 -3.6087 -3.6087 -3.0743 -3.0743 -2.9470 -2.9470 -2.9364 -2.9364 -2.5927 -2.5927 -1.6159 -1.6159 -1.5885 -1.5885 -1.2017 -1.2017 2.1861 2.1861 2.3136 2.3136 2.3678 2.3678 3.1031 3.1031 3.1220 3.1220 3.2661 3.2661 3.3846 3.3846 3.4345 3.4345 9.3260 9.3260 9.9611 9.9611 10.0503 10.0503 11.0746 11.0746 k = 0.4057 0.4057 0.4057 ( 11479 PWs) bands (ev): -14.0596 -14.0596 -9.5745 -9.5745 -9.5220 -9.5220 -9.5164 -9.5164 -3.6194 -3.6194 -3.6175 -3.6175 -3.0836 -3.0836 -2.9522 -2.9522 -2.9431 -2.9431 -2.5904 -2.5904 -1.6214 -1.6214 -1.5986 -1.5986 -1.2350 -1.2350 2.2010 2.2010 2.3174 2.3174 2.3690 2.3690 3.1425 3.1425 3.1667 3.1667 3.2792 3.2792 3.4123 3.4123 3.4558 3.4558 9.3686 9.3686 9.8863 9.8863 9.9762 9.9762 11.1203 11.1203 k = 0.4151 0.4151 0.4151 ( 11488 PWs) bands (ev): -14.0592 -14.0592 -9.5652 -9.5652 -9.5226 -9.5226 -9.5170 -9.5170 -3.6270 -3.6270 -3.6255 -3.6255 -3.0922 -3.0922 -2.9569 -2.9569 -2.9493 -2.9493 -2.5883 -2.5883 -1.6264 -1.6264 -1.6078 -1.6078 -1.2653 -1.2653 2.2139 2.2139 2.3226 2.3226 2.3701 2.3701 3.1755 3.1755 3.2060 3.2060 3.2914 3.2914 3.4418 3.4418 3.4781 3.4781 9.4017 9.4017 9.8177 9.8177 9.9067 9.9067 11.1739 11.1739 k = 0.4245 0.4245 0.4245 ( 11482 PWs) bands (ev): -14.0589 -14.0589 -9.5568 -9.5568 -9.5231 -9.5231 -9.5175 -9.5175 -3.6340 -3.6340 -3.6328 -3.6328 -3.1002 -3.1002 -2.9611 -2.9611 -2.9550 -2.9550 -2.5864 -2.5864 -1.6310 -1.6310 -1.6163 -1.6163 -1.2927 -1.2927 2.2244 2.2244 2.3291 2.3291 2.3712 2.3712 3.2026 3.2026 3.2397 3.2397 3.3026 3.3026 3.4723 3.4723 3.5012 3.5012 9.4253 9.4253 9.7564 9.7564 9.8425 9.8425 11.2346 11.2346 k = 0.4340 0.4340 0.4340 ( 11488 PWs) bands (ev): -14.0586 -14.0586 -9.5494 -9.5494 -9.5234 -9.5234 -9.5180 -9.5180 -3.6401 -3.6401 -3.6393 -3.6393 -3.1073 -3.1073 -2.9648 -2.9648 -2.9600 -2.9600 -2.5847 -2.5847 -1.6352 -1.6352 -1.6238 -1.6238 -1.3170 -1.3170 2.2326 2.2326 2.3368 2.3368 2.3721 2.3721 3.2245 3.2245 3.2679 3.2679 3.3127 3.3127 3.5025 3.5025 3.5245 3.5245 9.4396 9.4396 9.7039 9.7039 9.7843 9.7843 11.3009 11.3009 k = 0.4434 0.4434 0.4434 ( 11488 PWs) bands (ev): -14.0583 -14.0583 -9.5429 -9.5429 -9.5236 -9.5236 -9.5184 -9.5184 -3.6456 -3.6456 -3.6450 -3.6450 -3.1136 -3.1136 -2.9680 -2.9680 -2.9644 -2.9644 -2.5832 -2.5832 -1.6388 -1.6388 -1.6304 -1.6304 -1.3382 -1.3382 2.2386 2.2386 2.3450 2.3450 2.3730 2.3730 3.2419 3.2419 3.2909 3.2909 3.3217 3.3217 3.5313 3.5313 3.5471 3.5471 9.4449 9.4449 9.6614 9.6614 9.7326 9.7326 11.3705 11.3705 k = 0.4528 0.4528 0.4528 ( 11503 PWs) bands (ev): -14.0581 -14.0581 -9.5376 -9.5376 -9.5235 -9.5235 -9.5188 -9.5188 -3.6502 -3.6502 -3.6498 -3.6498 -3.1191 -3.1191 -2.9707 -2.9707 -2.9682 -2.9682 -2.5819 -2.5819 -1.6419 -1.6419 -1.6361 -1.6361 -1.3562 -1.3562 2.2430 2.2430 2.3531 2.3531 2.3737 2.3737 3.2556 3.2556 3.3093 3.3093 3.3294 3.3294 3.5574 3.5574 3.5682 3.5682 9.4419 9.4419 9.6299 9.6299 9.6880 9.6880 11.4347 11.4347 k = 0.4623 0.4623 0.4623 ( 11497 PWs) bands (ev): -14.0579 -14.0579 -9.5337 -9.5337 -9.5230 -9.5230 -9.5191 -9.5191 -3.6540 -3.6540 -3.6538 -3.6538 -3.1236 -3.1236 -2.9729 -2.9729 -2.9713 -2.9713 -2.5808 -2.5808 -1.6445 -1.6445 -1.6408 -1.6408 -1.3710 -1.3710 2.2461 2.2461 2.3605 2.3605 2.3743 2.3743 3.2661 3.2661 3.3235 3.3235 3.3357 3.3357 3.5800 3.5800 3.5868 3.5868 9.4326 9.4326 9.6088 9.6088 9.6509 9.6509 11.4474 11.4474 k = 0.4717 0.4717 0.4717 ( 11503 PWs) bands (ev): -14.0578 -14.0578 -9.5312 -9.5312 -9.5221 -9.5221 -9.5193 -9.5193 -3.6570 -3.6570 -3.6569 -3.6569 -3.1271 -3.1271 -2.9746 -2.9746 -2.9737 -2.9737 -2.5800 -2.5800 -1.6466 -1.6466 -1.6444 -1.6444 -1.3826 -1.3826 2.2482 2.2482 2.3668 2.3668 2.3748 2.3748 3.2740 3.2740 3.3342 3.3342 3.3407 3.3407 3.5983 3.5983 3.6020 3.6020 9.4206 9.4206 9.5958 9.5958 9.6216 9.6216 11.4331 11.4331 k = 0.4811 0.4811 0.4811 ( 11536 PWs) bands (ev): -14.0577 -14.0577 -9.5299 -9.5299 -9.5209 -9.5209 -9.5194 -9.5194 -3.6592 -3.6592 -3.6591 -3.6591 -3.1297 -3.1297 -2.9759 -2.9759 -2.9755 -2.9755 -2.5794 -2.5794 -1.6480 -1.6480 -1.6471 -1.6471 -1.3908 -1.3908 2.2496 2.2496 2.3715 2.3715 2.3752 2.3752 3.2794 3.2794 3.3415 3.3415 3.3444 3.3444 3.6118 3.6118 3.6134 3.6134 9.4094 9.4094 9.5884 9.5884 9.6004 9.6004 11.4209 11.4209 k = 0.4906 0.4906 0.4906 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5293 -9.5293 -9.5199 -9.5199 -9.5195 -9.5195 -3.6605 -3.6605 -3.6605 -3.6605 -3.1312 -3.1312 -2.9766 -2.9766 -2.9765 -2.9765 -2.5790 -2.5790 -1.6489 -1.6489 -1.6487 -1.6487 -1.3958 -1.3958 2.2504 2.2504 2.3745 2.3745 2.3754 2.3754 3.2826 3.2826 3.3458 3.3458 3.3465 3.3465 3.6200 3.6200 3.6204 3.6204 9.4018 9.4018 9.5846 9.5846 9.5877 9.5877 11.4132 11.4132 k = 0.5000 0.5000 0.5000 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5291 -9.5291 -9.5196 -9.5196 -9.5196 -9.5196 -3.6609 -3.6609 -3.6609 -3.6609 -3.1317 -3.1317 -2.9769 -2.9769 -2.9769 -2.9769 -2.5789 -2.5789 -1.6492 -1.6492 -1.6492 -1.6492 -1.3975 -1.3975 2.2506 2.2506 2.3755 2.3755 2.3755 2.3755 3.2837 3.2837 3.3473 3.3473 3.3473 3.3473 3.6227 3.6227 3.6227 3.6227 9.3991 9.3991 9.5834 9.5834 9.5834 9.5834 11.4106 11.4106 k = 0.5000 0.5000 0.5000 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5291 -9.5291 -9.5196 -9.5196 -9.5196 -9.5196 -3.6609 -3.6609 -3.6609 -3.6609 -3.1317 -3.1317 -2.9769 -2.9769 -2.9769 -2.9769 -2.5789 -2.5789 -1.6492 -1.6492 -1.6492 -1.6492 -1.3975 -1.3975 2.2506 2.2506 2.3755 2.3755 2.3755 2.3755 3.2837 3.2837 3.3473 3.3473 3.3473 3.3473 3.6227 3.6227 3.6227 3.6227 9.3991 9.3991 9.5834 9.5834 9.5834 9.5834 11.4106 11.4106 k = 0.4884 0.5000 0.4884 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5293 -9.5293 -9.5199 -9.5199 -9.5196 -9.5196 -3.6607 -3.6607 -3.6602 -3.6602 -3.1312 -3.1312 -2.9767 -2.9767 -2.9765 -2.9765 -2.5790 -2.5790 -1.6489 -1.6489 -1.6486 -1.6486 -1.3958 -1.3958 2.2504 2.2504 2.3744 2.3744 2.3754 2.3754 3.2826 3.2826 3.3458 3.3458 3.3466 3.3466 3.6189 3.6189 3.6214 3.6214 9.4018 9.4018 9.5848 9.5848 9.5875 9.5875 11.4133 11.4133 k = 0.4767 0.5000 0.4767 ( 11536 PWs) bands (ev): -14.0577 -14.0577 -9.5298 -9.5298 -9.5208 -9.5208 -9.5195 -9.5195 -3.6600 -3.6600 -3.6583 -3.6583 -3.1296 -3.1296 -2.9761 -2.9761 -2.9752 -2.9752 -2.5794 -2.5794 -1.6480 -1.6480 -1.6470 -1.6470 -1.3907 -1.3907 2.2496 2.2496 2.3714 2.3714 2.3752 2.3752 3.2793 3.2793 3.3413 3.3413 3.3445 3.3445 3.6074 3.6074 3.6175 3.6175 9.4097 9.4097 9.5890 9.5890 9.6000 9.6000 11.4210 11.4210 k = 0.4651 0.5000 0.4651 ( 11512 PWs) bands (ev): -14.0578 -14.0578 -9.5311 -9.5311 -9.5221 -9.5221 -9.5194 -9.5194 -3.6588 -3.6588 -3.6550 -3.6550 -3.1271 -3.1271 -2.9751 -2.9751 -2.9732 -2.9732 -2.5800 -2.5800 -1.6466 -1.6466 -1.6443 -1.6443 -1.3823 -1.3823 2.2482 2.2482 2.3666 2.3666 2.3749 2.3749 3.2738 3.2738 3.3338 3.3338 3.3411 3.3411 3.5887 3.5887 3.6110 3.6110 9.4217 9.4217 9.5966 9.5966 9.6208 9.6208 11.4338 11.4338 k = 0.4535 0.5000 0.4535 ( 11498 PWs) bands (ev): -14.0579 -14.0579 -9.5334 -9.5334 -9.5233 -9.5233 -9.5192 -9.5192 -3.6573 -3.6573 -3.6504 -3.6504 -3.1235 -3.1235 -2.9737 -2.9737 -2.9704 -2.9704 -2.5808 -2.5808 -1.6445 -1.6445 -1.6406 -1.6406 -1.3706 -1.3706 2.2460 2.2460 2.3602 2.3602 2.3745 2.3745 3.2655 3.2655 3.3232 3.3232 3.3365 3.3365 3.5635 3.5635 3.6018 3.6018 9.4361 9.4361 9.6081 9.6081 9.6503 9.6503 11.4513 11.4513 k = 0.4419 0.5000 0.4419 ( 11498 PWs) bands (ev): -14.0581 -14.0581 -9.5370 -9.5370 -9.5242 -9.5242 -9.5189 -9.5189 -3.6553 -3.6553 -3.6446 -3.6446 -3.1189 -3.1189 -2.9719 -2.9719 -2.9668 -2.9668 -2.5819 -2.5819 -1.6419 -1.6419 -1.6359 -1.6359 -1.3555 -1.3555 2.2428 2.2428 2.3527 2.3527 2.3740 2.3740 3.2540 3.2540 3.3093 3.3093 3.3307 3.3307 3.5331 3.5331 3.5901 3.5901 9.4505 9.4505 9.6248 9.6248 9.6884 9.6884 11.4573 11.4573 k = 0.4302 0.5000 0.4302 ( 11496 PWs) bands (ev): -14.0583 -14.0583 -9.5419 -9.5419 -9.5248 -9.5248 -9.5184 -9.5184 -3.6529 -3.6529 -3.6376 -3.6376 -3.1134 -3.1134 -2.9698 -2.9698 -2.9624 -2.9624 -2.5833 -2.5833 -1.6388 -1.6388 -1.6301 -1.6301 -1.3371 -1.3371 2.2381 2.2381 2.3445 2.3445 2.3734 2.3734 3.2380 3.2380 3.2923 3.2923 3.3240 3.3240 3.4989 3.4989 3.5758 3.5758 9.4625 9.4625 9.6477 9.6477 9.7351 9.7351 11.3867 11.3867 k = 0.4186 0.5000 0.4186 ( 11490 PWs) bands (ev): -14.0586 -14.0586 -9.5479 -9.5479 -9.5253 -9.5253 -9.5178 -9.5178 -3.6502 -3.6502 -3.6293 -3.6293 -3.1070 -3.1070 -2.9673 -2.9673 -2.9572 -2.9572 -2.5848 -2.5848 -1.6351 -1.6351 -1.6235 -1.6235 -1.3153 -1.3153 2.2316 2.2316 2.3363 2.3363 2.3727 2.3727 3.2154 3.2154 3.2732 3.2732 3.3164 3.3164 3.4629 3.4629 3.5590 3.5590 9.4700 9.4700 9.6775 9.6775 9.7901 9.7901 11.3195 11.3195 k = 0.4070 0.5000 0.4070 ( 11476 PWs) bands (ev): -14.0589 -14.0589 -9.5549 -9.5549 -9.5258 -9.5258 -9.5170 -9.5170 -3.6472 -3.6472 -3.6199 -3.6199 -3.0997 -3.0997 -2.9646 -2.9646 -2.9512 -2.9512 -2.5866 -2.5866 -1.6308 -1.6308 -1.6159 -1.6159 -1.2903 -1.2903 2.2229 2.2229 2.3288 2.3288 2.3719 2.3719 3.1834 3.1834 3.2533 3.2533 3.3080 3.3080 3.4272 3.4272 3.5396 3.5396 9.4718 9.4718 9.7140 9.7140 9.8530 9.8530 11.2579 11.2579 k = 0.3953 0.5000 0.3953 ( 11468 PWs) bands (ev): -14.0592 -14.0592 -9.5627 -9.5627 -9.5263 -9.5263 -9.5160 -9.5160 -3.6439 -3.6439 -3.6094 -3.6094 -3.0917 -3.0917 -2.9615 -2.9615 -2.9445 -2.9445 -2.5886 -2.5886 -1.6260 -1.6260 -1.6076 -1.6076 -1.2619 -1.2619 2.2117 2.2117 2.3225 2.3225 2.3710 2.3710 3.1402 3.1402 3.2336 3.2336 3.2987 3.2987 3.3934 3.3934 3.5179 3.5179 9.4673 9.4673 9.7567 9.7567 9.9231 9.9231 11.2036 11.2036 k = 0.3837 0.5000 0.3837 ( 11460 PWs) bands (ev): -14.0596 -14.0596 -9.5713 -9.5713 -9.5267 -9.5267 -9.5149 -9.5149 -3.6403 -3.6403 -3.5978 -3.5978 -3.0829 -3.0829 -2.9581 -2.9581 -2.9370 -2.9370 -2.5908 -2.5908 -1.6207 -1.6207 -1.5985 -1.5985 -1.2304 -1.2304 2.1981 2.1981 2.3177 2.3177 2.3700 2.3700 3.0862 3.0862 3.2140 3.2140 3.2886 3.2886 3.3622 3.3622 3.4937 3.4937 9.4561 9.4561 9.8047 9.8047 9.9994 9.9994 11.1579 11.1579 k = 0.3721 0.5000 0.3721 ( 11468 PWs) bands (ev): -14.0600 -14.0600 -9.5807 -9.5807 -9.5272 -9.5272 -9.5137 -9.5137 -3.6366 -3.6366 -3.5853 -3.5853 -3.0735 -3.0735 -2.9545 -2.9545 -2.9287 -2.9287 -2.5932 -2.5932 -1.6149 -1.6149 -1.5887 -1.5887 -1.1956 -1.1956 2.1823 2.1823 2.3142 2.3142 2.3689 2.3689 3.0229 3.0229 3.1942 3.1942 3.2778 3.2778 3.3334 3.3334 3.4673 3.4673 9.4381 9.4381 9.8573 9.8573 10.0813 10.0813 11.1219 11.1219 k = 0.3605 0.5000 0.3605 ( 11476 PWs) bands (ev): -14.0604 -14.0604 -9.5907 -9.5907 -9.5277 -9.5277 -9.5123 -9.5123 -3.6327 -3.6327 -3.5719 -3.5719 -3.0636 -3.0636 -2.9506 -2.9506 -2.9197 -2.9197 -2.5959 -2.5959 -1.6086 -1.6086 -1.5784 -1.5784 -1.1576 -1.1576 2.1649 2.1649 2.3121 2.3121 2.3678 2.3678 2.9519 2.9519 3.1740 3.1740 3.2661 3.2661 3.3064 3.3064 3.4386 3.4386 9.4131 9.4131 9.9139 9.9139 10.1678 10.1678 11.0965 11.0965 k = 0.3488 0.5000 0.3488 ( 11474 PWs) bands (ev): -14.0609 -14.0609 -9.6013 -9.6013 -9.5282 -9.5282 -9.5108 -9.5108 -3.6287 -3.6287 -3.5577 -3.5577 -3.0532 -3.0532 -2.9466 -2.9466 -2.9099 -2.9099 -2.5987 -2.5987 -1.6018 -1.6018 -1.5676 -1.5676 -1.1165 -1.1165 2.1464 2.1464 2.3109 2.3109 2.3664 2.3664 2.8748 2.8748 3.1532 3.1532 3.2535 3.2535 3.2805 3.2805 3.4079 3.4079 9.3813 9.3813 9.9738 9.9738 10.2582 10.2582 11.0820 11.0820 k = 0.3372 0.5000 0.3372 ( 11474 PWs) bands (ev): -14.0614 -14.0614 -9.6124 -9.6124 -9.5287 -9.5287 -9.5092 -9.5092 -3.6247 -3.6247 -3.5427 -3.5427 -3.0424 -3.0424 -2.9423 -2.9423 -2.8993 -2.8993 -2.6016 -2.6016 -1.5946 -1.5946 -1.5565 -1.5565 -1.0724 -1.0724 2.1274 2.1274 2.3106 2.3106 2.3649 2.3649 2.7931 2.7931 3.1320 3.1320 3.2399 3.2399 3.2555 3.2555 3.3752 3.3752 9.3429 9.3429 10.0366 10.0366 10.3516 10.3516 11.0784 11.0784 k = 0.3256 0.5000 0.3256 ( 11486 PWs) bands (ev): -14.0620 -14.0620 -9.6240 -9.6240 -9.5291 -9.5291 -9.5075 -9.5075 -3.6206 -3.6206 -3.5272 -3.5272 -3.0313 -3.0313 -2.9378 -2.9378 -2.8878 -2.8878 -2.6048 -2.6048 -1.5870 -1.5870 -1.5451 -1.5451 -1.0253 -1.0253 2.1083 2.1083 2.3108 2.3108 2.3632 2.3632 2.7077 2.7077 3.1103 3.1103 3.2240 3.2240 3.2321 3.2321 3.3408 3.3408 9.2985 9.2985 10.1019 10.1019 10.4473 10.4473 11.0854 11.0854 k = 0.3140 0.5000 0.3140 ( 11486 PWs) bands (ev): -14.0625 -14.0625 -9.6359 -9.6359 -9.5295 -9.5295 -9.5057 -9.5057 -3.6165 -3.6165 -3.5111 -3.5111 -3.0201 -3.0201 -2.9331 -2.9331 -2.8756 -2.8756 -2.6080 -2.6080 -1.5789 -1.5789 -1.5335 -1.5335 -0.9753 -0.9753 2.0896 2.0896 2.3115 2.3115 2.3611 2.3611 2.6197 2.6197 3.0884 3.0884 3.2022 3.2022 3.2137 3.2137 3.3050 3.3050 9.2489 9.2489 10.1692 10.1692 10.5446 10.5446 11.1022 11.1022 k = 0.3023 0.5000 0.3023 ( 11486 PWs) bands (ev): -14.0631 -14.0631 -9.6481 -9.6481 -9.5298 -9.5298 -9.5039 -9.5039 -3.6124 -3.6124 -3.4946 -3.4946 -3.0089 -3.0089 -2.9282 -2.9282 -2.8625 -2.8625 -2.6114 -2.6114 -1.5705 -1.5705 -1.5219 -1.5219 -0.9225 -0.9225 2.0717 2.0717 2.3124 2.3124 2.3584 2.3584 2.5299 2.5299 3.0662 3.0662 3.1771 3.1771 3.1974 3.1974 3.2681 3.2681 9.1950 9.1950 10.2382 10.2382 10.6429 10.6429 11.1280 11.1280 k = 0.2907 0.5000 0.2907 ( 11466 PWs) bands (ev): -14.0637 -14.0637 -9.6605 -9.6605 -9.5300 -9.5300 -9.5020 -9.5020 -3.6084 -3.6084 -3.4778 -3.4778 -2.9979 -2.9979 -2.9229 -2.9229 -2.8486 -2.8486 -2.6149 -2.6149 -1.5617 -1.5617 -1.5104 -1.5104 -0.8670 -0.8670 2.0548 2.0548 2.3133 2.3133 2.3542 2.3542 2.4398 2.4398 3.0441 3.0441 3.1510 3.1510 3.1806 3.1806 3.2308 3.2308 9.1376 9.1376 10.3083 10.3083 10.7417 10.7417 11.1617 11.1617 k = 0.2791 0.5000 0.2791 ( 11454 PWs) bands (ev): -14.0644 -14.0644 -9.6731 -9.6731 -9.5302 -9.5302 -9.5001 -9.5001 -3.6044 -3.6044 -3.4609 -3.4609 -2.9872 -2.9872 -2.9174 -2.9174 -2.8338 -2.8338 -2.6184 -2.6184 -1.5526 -1.5526 -1.4991 -1.4991 -0.8088 -0.8088 2.0394 2.0394 2.3135 2.3135 2.3320 2.3320 2.3671 2.3671 3.0220 3.0220 3.1236 3.1236 3.1628 3.1628 3.1942 3.1942 9.0777 9.0777 10.3793 10.3793 10.8403 10.8403 11.2024 11.2024 k = 0.2674 0.5000 0.2674 ( 11464 PWs) bands (ev): -14.0650 -14.0650 -9.6858 -9.6858 -9.5303 -9.5303 -9.4981 -9.4981 -3.6006 -3.6006 -3.4439 -3.4439 -2.9771 -2.9771 -2.9114 -2.9114 -2.8180 -2.8180 -2.6219 -2.6219 -1.5433 -1.5433 -1.4881 -1.4881 -0.7482 -0.7482 2.0255 2.0255 2.2477 2.2477 2.3137 2.3137 2.3552 2.3552 3.0000 3.0000 3.0946 3.0946 3.1425 3.1425 3.1606 3.1606 9.0160 9.0160 10.4505 10.4505 10.9384 10.9384 11.2488 11.2488 k = 0.2558 0.5000 0.2558 ( 11466 PWs) bands (ev): -14.0657 -14.0657 -9.6985 -9.6985 -9.5303 -9.5303 -9.4961 -9.4961 -3.5969 -3.5969 -3.4270 -3.4270 -2.9677 -2.9677 -2.9049 -2.9049 -2.8015 -2.8015 -2.6255 -2.6255 -1.5338 -1.5338 -1.4775 -1.4775 -0.6851 -0.6851 2.0135 2.0135 2.1560 2.1560 2.3113 2.3113 2.3520 2.3520 2.9783 2.9783 3.0632 3.0632 3.1166 3.1166 3.1344 3.1344 8.9534 8.9534 10.5214 10.5214 11.0355 11.0355 11.2999 11.2999 k = 0.2442 0.5000 0.2442 ( 11466 PWs) bands (ev): -14.0664 -14.0664 -9.7112 -9.7112 -9.5302 -9.5302 -9.4941 -9.4941 -3.5933 -3.5933 -3.4104 -3.4104 -2.9591 -2.9591 -2.8979 -2.8979 -2.7840 -2.7840 -2.6290 -2.6290 -1.5241 -1.5241 -1.4674 -1.4674 -0.6198 -0.6198 2.0031 2.0031 2.0644 2.0644 2.3057 2.3057 2.3511 2.3511 2.9570 2.9570 3.0294 3.0294 3.0879 3.0879 3.1134 3.1134 8.8906 8.8906 10.5915 10.5915 11.1310 11.1310 11.3545 11.3545 k = 0.2326 0.5000 0.2326 ( 11468 PWs) bands (ev): -14.0671 -14.0671 -9.7237 -9.7237 -9.5301 -9.5301 -9.4921 -9.4921 -3.5899 -3.5899 -3.3941 -3.3941 -2.9516 -2.9516 -2.8903 -2.8903 -2.7657 -2.7657 -2.6323 -2.6323 -1.5143 -1.5143 -1.4578 -1.4578 -0.5523 -0.5523 1.9704 1.9704 1.9977 1.9977 2.2960 2.2960 2.3520 2.3520 2.9362 2.9362 2.9942 2.9942 3.0607 3.0607 3.0934 3.0934 8.8280 8.8280 10.6600 10.6600 11.2246 11.2246 11.4115 11.4115 k = 0.2209 0.5000 0.2209 ( 11488 PWs) bands (ev): -14.0678 -14.0678 -9.7361 -9.7361 -9.5299 -9.5299 -9.4901 -9.4901 -3.5866 -3.5866 -3.3783 -3.3783 -2.9450 -2.9450 -2.8821 -2.8821 -2.7466 -2.7466 -2.6355 -2.6355 -1.5044 -1.5044 -1.4489 -1.4489 -0.4828 -0.4828 1.8814 1.8814 1.9906 1.9906 2.2817 2.2817 2.3547 2.3547 2.9158 2.9158 2.9589 2.9589 3.0352 3.0352 3.0734 3.0734 8.7663 8.7663 10.7259 10.7259 11.3157 11.3157 11.4695 11.4695 k = 0.2093 0.5000 0.2093 ( 11492 PWs) bands (ev): -14.0685 -14.0685 -9.7482 -9.7482 -9.5295 -9.5295 -9.4881 -9.4881 -3.5836 -3.5836 -3.3630 -3.3630 -2.9395 -2.9395 -2.8736 -2.8736 -2.7269 -2.7269 -2.6385 -2.6385 -1.4945 -1.4945 -1.4406 -1.4406 -0.4114 -0.4114 1.7929 1.7929 1.9868 1.9868 2.2625 2.2625 2.3587 2.3587 2.8960 2.8960 2.9250 2.9250 3.0113 3.0113 3.0532 3.0532 8.7058 8.7058 10.7884 10.7884 11.4028 11.4028 11.4973 11.4973 k = 0.1977 0.5000 0.1977 ( 11480 PWs) bands (ev): -14.0692 -14.0692 -9.7600 -9.7600 -9.5291 -9.5291 -9.4862 -9.4862 -3.5807 -3.5807 -3.3483 -3.3483 -2.9348 -2.9348 -2.8650 -2.8650 -2.7068 -2.7068 -2.6409 -2.6409 -1.4847 -1.4847 -1.4330 -1.4330 -0.3383 -0.3383 1.7062 1.7062 1.9851 1.9851 2.2380 2.2380 2.3637 2.3637 2.8766 2.8766 2.8939 2.8939 2.9886 2.9886 3.0328 3.0328 8.6469 8.6469 10.8460 10.8460 11.4424 11.4424 11.4868 11.4868 k = 0.1860 0.5000 0.1860 ( 11484 PWs) bands (ev): -14.0699 -14.0699 -9.7715 -9.7715 -9.5287 -9.5287 -9.4843 -9.4843 -3.5780 -3.5780 -3.3344 -3.3344 -2.9309 -2.9309 -2.8563 -2.8563 -2.6867 -2.6867 -2.6424 -2.6424 -1.4749 -1.4749 -1.4261 -1.4261 -0.2636 -0.2636 1.6217 1.6217 1.9853 1.9853 2.2080 2.2080 2.3695 2.3695 2.8569 2.8569 2.8669 2.8669 2.9671 2.9671 3.0122 3.0122 8.5899 8.5899 10.8975 10.8975 11.3919 11.3919 11.5553 11.5553 k = 0.1744 0.5000 0.1744 ( 11492 PWs) bands (ev): -14.0705 -14.0705 -9.7825 -9.7825 -9.5282 -9.5282 -9.4825 -9.4825 -3.5755 -3.5755 -3.3213 -3.3213 -2.9276 -2.9276 -2.8478 -2.8478 -2.6688 -2.6688 -2.6411 -2.6411 -1.4654 -1.4654 -1.4199 -1.4199 -0.1875 -0.1875 1.5399 1.5399 1.9874 1.9874 2.1721 2.1721 2.3761 2.3761 2.8360 2.8360 2.8456 2.8456 2.9468 2.9468 2.9915 2.9915 8.5350 8.5350 10.9414 10.9414 11.3431 11.3431 11.6005 11.6005 k = 0.1628 0.5000 0.1628 ( 11494 PWs) bands (ev): -14.0712 -14.0712 -9.7931 -9.7931 -9.5276 -9.5276 -9.4807 -9.4807 -3.5731 -3.5731 -3.3090 -3.3090 -2.9249 -2.9249 -2.8396 -2.8396 -2.6589 -2.6589 -2.6312 -2.6312 -1.4561 -1.4561 -1.4144 -1.4144 -0.1101 -0.1101 1.4611 1.4611 1.9910 1.9910 2.1305 2.1305 2.3833 2.3833 2.8162 2.8162 2.8280 2.8280 2.9276 2.9276 2.9709 2.9709 8.4827 8.4827 10.9762 10.9762 11.2972 11.2972 11.6258 11.6258 k = 0.1512 0.5000 0.1512 ( 11494 PWs) bands (ev): -14.0718 -14.0718 -9.8031 -9.8031 -9.5270 -9.5270 -9.4790 -9.4790 -3.5710 -3.5710 -3.2976 -3.2976 -2.9227 -2.9227 -2.8319 -2.8319 -2.6570 -2.6570 -2.6128 -2.6128 -1.4471 -1.4471 -1.4096 -1.4096 -0.0316 -0.0316 1.3856 1.3856 1.9958 1.9958 2.0835 2.0835 2.3912 2.3912 2.7994 2.7994 2.8120 2.8120 2.9096 2.9096 2.9506 2.9506 8.4330 8.4330 11.0011 11.0011 11.2543 11.2543 11.6463 11.6463 k = 0.1395 0.5000 0.1395 ( 11488 PWs) bands (ev): -14.0724 -14.0724 -9.8126 -9.8126 -9.5264 -9.5264 -9.4774 -9.4774 -3.5690 -3.5690 -3.2870 -3.2870 -2.9209 -2.9209 -2.8247 -2.8247 -2.6572 -2.6572 -2.5920 -2.5920 -1.4385 -1.4385 -1.4054 -1.4054 0.0477 0.0477 1.3138 1.3138 2.0002 2.0002 2.0329 2.0329 2.3997 2.3997 2.7857 2.7857 2.7971 2.7971 2.8928 2.8928 2.9305 2.9305 8.3861 8.3861 11.0158 11.0158 11.2144 11.2144 11.6658 11.6658 k = 0.1279 0.5000 0.1279 ( 11464 PWs) bands (ev): -14.0730 -14.0730 -9.8215 -9.8215 -9.5258 -9.5258 -9.4759 -9.4759 -3.5672 -3.5672 -3.2774 -3.2774 -2.9194 -2.9194 -2.8182 -2.8182 -2.6578 -2.6578 -2.5707 -2.5707 -1.4304 -1.4304 -1.4017 -1.4017 0.1278 0.1278 1.2460 1.2460 1.9709 1.9709 2.0124 2.0124 2.4087 2.4087 2.7746 2.7746 2.7833 2.7833 2.8774 2.8774 2.9111 2.9111 8.3422 8.3422 11.0209 11.0209 11.1776 11.1776 11.6786 11.6786 k = 0.1163 0.5000 0.1163 ( 11460 PWs) bands (ev): -14.0735 -14.0735 -9.8297 -9.8297 -9.5252 -9.5252 -9.4745 -9.4745 -3.5656 -3.5656 -3.2687 -3.2687 -2.9182 -2.9182 -2.8123 -2.8123 -2.6583 -2.6583 -2.5498 -2.5498 -1.4227 -1.4227 -1.3986 -1.3986 0.2083 0.2083 1.1826 1.1826 1.9113 1.9113 2.0188 2.0188 2.4183 2.4183 2.7650 2.7650 2.7711 2.7711 2.8635 2.8635 2.8924 2.8924 8.3016 8.3016 11.0175 11.0175 11.1439 11.1439 11.6699 11.6699 k = 0.1047 0.5000 0.1047 ( 11466 PWs) bands (ev): -14.0740 -14.0740 -9.8373 -9.8373 -9.5245 -9.5245 -9.4732 -9.4732 -3.5642 -3.5642 -3.2609 -3.2609 -2.9173 -2.9173 -2.8072 -2.8072 -2.6586 -2.6586 -2.5296 -2.5296 -1.4157 -1.4157 -1.3958 -1.3958 0.2890 0.2890 1.1238 1.1238 1.8475 1.8475 2.0266 2.0266 2.4283 2.4283 2.7544 2.7544 2.7624 2.7624 2.8510 2.8510 2.8748 2.8748 8.2643 8.2643 11.0070 11.0070 11.1133 11.1133 11.6358 11.6358 k = 0.0930 0.5000 0.0930 ( 11468 PWs) bands (ev): -14.0745 -14.0745 -9.8441 -9.8441 -9.5240 -9.5240 -9.4720 -9.4720 -3.5629 -3.5629 -3.2539 -3.2539 -2.9166 -2.9166 -2.8028 -2.8028 -2.6587 -2.6587 -2.5105 -2.5105 -1.4094 -1.4094 -1.3934 -1.3934 0.3696 0.3696 1.0702 1.0702 1.7810 1.7810 2.0345 2.0345 2.4387 2.4387 2.7425 2.7425 2.7567 2.7567 2.8402 2.8402 2.8584 2.8584 8.2305 8.2305 10.9910 10.9910 11.0859 11.0859 11.5930 11.5930 k = 0.0814 0.5000 0.0814 ( 11456 PWs) bands (ev): -14.0749 -14.0749 -9.8503 -9.8503 -9.5234 -9.5234 -9.4709 -9.4709 -3.5618 -3.5618 -3.2479 -3.2479 -2.9161 -2.9161 -2.7990 -2.7990 -2.6585 -2.6585 -2.4927 -2.4927 -1.4039 -1.4039 -1.3912 -1.3912 0.4495 0.4495 1.0219 1.0219 1.7128 1.7128 2.0423 2.0423 2.4492 2.4492 2.7306 2.7306 2.7525 2.7525 2.8309 2.8309 2.8437 2.8437 8.2003 8.2003 10.9714 10.9714 11.0616 11.0616 11.5521 11.5521 k = 0.0698 0.5000 0.0698 ( 11452 PWs) bands (ev): -14.0753 -14.0753 -9.8556 -9.8556 -9.5229 -9.5229 -9.4700 -9.4700 -3.5609 -3.5609 -3.2426 -3.2426 -2.9157 -2.9157 -2.7959 -2.7959 -2.6582 -2.6582 -2.4767 -2.4767 -1.3995 -1.3995 -1.3891 -1.3891 0.5283 0.5283 0.9792 0.9792 1.6437 1.6437 2.0496 2.0496 2.4598 2.4598 2.7188 2.7188 2.7491 2.7491 2.8233 2.8233 2.8309 2.8309 8.1739 8.1739 10.9499 10.9499 11.0406 11.0406 11.5166 11.5166 k = 0.0581 0.5000 0.0581 ( 11460 PWs) bands (ev): -14.0756 -14.0756 -9.8602 -9.8602 -9.5224 -9.5224 -9.4692 -9.4692 -3.5601 -3.5601 -3.2383 -3.2383 -2.9154 -2.9154 -2.7933 -2.7933 -2.6579 -2.6579 -2.4625 -2.4625 -1.3961 -1.3961 -1.3868 -1.3868 0.6049 0.6049 0.9426 0.9426 1.5749 1.5749 2.0562 2.0562 2.4702 2.4702 2.7073 2.7073 2.7462 2.7462 2.8167 2.8167 2.8207 2.8207 8.1514 8.1514 10.9282 10.9282 11.0229 11.0229 11.4875 11.4875 k = 0.0465 0.5000 0.0465 ( 11452 PWs) bands (ev): -14.0758 -14.0758 -9.8639 -9.8639 -9.5221 -9.5221 -9.4685 -9.4685 -3.5594 -3.5594 -3.2347 -3.2347 -2.9153 -2.9153 -2.7914 -2.7914 -2.6574 -2.6574 -2.4505 -2.4505 -1.3938 -1.3938 -1.3845 -1.3845 0.6780 0.6780 0.9123 0.9123 1.5080 1.5080 2.0619 2.0619 2.4800 2.4800 2.6966 2.6966 2.7439 2.7439 2.8095 2.8095 2.8144 2.8144 8.1328 8.1328 10.9081 10.9081 11.0085 11.0085 11.4645 11.4645 k = 0.0349 0.5000 0.0349 ( 11448 PWs) bands (ev): -14.0760 -14.0760 -9.8669 -9.8669 -9.5218 -9.5218 -9.4680 -9.4680 -3.5590 -3.5590 -3.2320 -3.2320 -2.9152 -2.9152 -2.7899 -2.7899 -2.6570 -2.6570 -2.4410 -2.4410 -1.3924 -1.3924 -1.3824 -1.3824 0.7450 0.7450 0.8885 0.8885 1.4455 1.4455 2.0664 2.0664 2.4888 2.4888 2.6870 2.6870 2.7419 2.7419 2.8030 2.8030 2.8109 2.8109 8.1182 8.1182 10.8909 10.8909 10.9973 10.9973 11.4472 11.4472 k = 0.0233 0.5000 0.0233 ( 11456 PWs) bands (ev): -14.0762 -14.0762 -9.8690 -9.8690 -9.5215 -9.5215 -9.4676 -9.4676 -3.5586 -3.5586 -3.2300 -3.2300 -2.9151 -2.9151 -2.7889 -2.7889 -2.6567 -2.6567 -2.4340 -2.4340 -1.3916 -1.3916 -1.3807 -1.3807 0.8018 0.8018 0.8715 0.8715 1.3917 1.3917 2.0698 2.0698 2.4958 2.4958 2.6793 2.6793 2.7405 2.7405 2.7982 2.7982 2.8088 2.8088 8.1078 8.1078 10.8778 10.8778 10.9893 10.9893 11.4352 11.4352 k = 0.0116 0.5000 0.0116 ( 11456 PWs) bands (ev): -14.0763 -14.0763 -9.8703 -9.8703 -9.5214 -9.5214 -9.4674 -9.4674 -3.5584 -3.5584 -3.2289 -3.2289 -2.9150 -2.9150 -2.7883 -2.7883 -2.6565 -2.6565 -2.4298 -2.4298 -1.3911 -1.3911 -1.3796 -1.3796 0.8409 0.8409 0.8621 0.8621 1.3535 1.3535 2.0719 2.0719 2.5004 2.5004 2.6742 2.6742 2.7397 2.7397 2.7953 2.7953 2.8076 2.8076 8.1015 8.1015 10.8696 10.8696 10.9846 10.9846 11.4281 11.4281 k = 0.0000 0.5000-0.0000 ( 11460 PWs) bands (ev): -14.0763 -14.0763 -9.8707 -9.8707 -9.5214 -9.5214 -9.4673 -9.4673 -3.5583 -3.5583 -3.2285 -3.2285 -2.9150 -2.9150 -2.7881 -2.7881 -2.6564 -2.6564 -2.4284 -2.4284 -1.3909 -1.3909 -1.3793 -1.3793 0.8519 0.8519 0.8626 0.8626 1.3393 1.3393 2.0726 2.0726 2.5020 2.5020 2.6724 2.6724 2.7394 2.7394 2.7944 2.7944 2.8072 2.8072 8.0994 8.0994 10.8669 10.8669 10.9830 10.9830 11.4258 11.4258 k = 0.5000 0.5000-0.0000 ( 11512 PWs) bands (ev): -14.0651 -14.0651 -9.6638 -9.6638 -9.5409 -9.5409 -9.5357 -9.5357 -3.6547 -3.6547 -3.4060 -3.4060 -2.9356 -2.9356 -2.8784 -2.8784 -2.7935 -2.7935 -2.6783 -2.6783 -1.5389 -1.5389 -1.4035 -1.4035 -0.0065 -0.0065 1.1265 1.1265 1.7829 1.7829 2.5083 2.5083 2.5214 2.5214 2.6032 2.6032 2.6072 2.6072 3.3110 3.3110 3.6113 3.6113 9.8899 9.8899 10.8092 10.8092 11.0475 11.0475 11.3695 11.3695 k = 0.5000 0.5000 0.0161 ( 11480 PWs) bands (ev): -14.0651 -14.0651 -9.6634 -9.6634 -9.5409 -9.5409 -9.5357 -9.5357 -3.6547 -3.6547 -3.4064 -3.4064 -2.9357 -2.9357 -2.8794 -2.8794 -2.7939 -2.7939 -2.6776 -2.6776 -1.5392 -1.5392 -1.4043 -1.4043 -0.0179 -0.0179 1.1402 1.1402 1.7844 1.7844 2.5048 2.5048 2.5155 2.5155 2.6081 2.6081 2.6143 2.6143 3.3111 3.3111 3.6113 3.6113 9.8903 9.8903 10.8047 10.8047 11.0419 11.0419 11.3648 11.3648 k = 0.5000 0.5000 0.0323 ( 11476 PWs) bands (ev): -14.0650 -14.0650 -9.6624 -9.6624 -9.5408 -9.5408 -9.5355 -9.5355 -3.6547 -3.6547 -3.4079 -3.4079 -2.9360 -2.9360 -2.8825 -2.8825 -2.7953 -2.7953 -2.6757 -2.6757 -1.5401 -1.5401 -1.4065 -1.4065 -0.0506 -0.0506 1.1799 1.1799 1.7889 1.7889 2.4958 2.4958 2.5018 2.5018 2.6213 2.6213 2.6317 2.6317 3.3112 3.3112 3.6114 3.6114 9.8914 9.8914 10.7913 10.7913 11.0252 11.0252 11.3513 11.3513 k = 0.5000 0.5000 0.0484 ( 11484 PWs) bands (ev): -14.0649 -14.0649 -9.6607 -9.6607 -9.5406 -9.5406 -9.5353 -9.5353 -3.6548 -3.6548 -3.4104 -3.4104 -2.9366 -2.9366 -2.8874 -2.8874 -2.7975 -2.7975 -2.6728 -2.6728 -1.5416 -1.5416 -1.4101 -1.4101 -0.1003 -0.1003 1.2413 1.2413 1.7962 1.7962 2.4842 2.4842 2.4852 2.4852 2.6397 2.6397 2.6545 2.6545 3.3115 3.3115 3.6115 3.6115 9.8931 9.8931 10.7694 10.7694 10.9980 10.9980 11.3297 11.3297 k = 0.5000 0.5000 0.0645 ( 11492 PWs) bands (ev): -14.0648 -14.0648 -9.6583 -9.6583 -9.5403 -9.5403 -9.5350 -9.5350 -3.6549 -3.6549 -3.4138 -3.4138 -2.9373 -2.9373 -2.8940 -2.8940 -2.8005 -2.8005 -2.6689 -2.6689 -1.5437 -1.5437 -1.4152 -1.4152 -0.1624 -0.1624 1.3197 1.3197 1.8064 1.8064 2.4679 2.4679 2.4720 2.4720 2.6616 2.6616 2.6803 2.6803 3.3118 3.3118 3.6117 3.6117 9.8953 9.8953 10.7394 10.7394 10.9611 10.9611 11.3014 11.3014 k = 0.5000 0.5000 0.0806 ( 11484 PWs) bands (ev): -14.0646 -14.0646 -9.6553 -9.6553 -9.5400 -9.5400 -9.5347 -9.5347 -3.6550 -3.6550 -3.4182 -3.4182 -2.9382 -2.9382 -2.9021 -2.9021 -2.8044 -2.8044 -2.6643 -2.6643 -1.5463 -1.5463 -1.4215 -1.4215 -0.2327 -0.2327 1.4107 1.4107 1.8192 1.8192 2.4509 2.4509 2.4599 2.4599 2.6858 2.6858 2.7080 2.7080 3.3123 3.3123 3.6119 3.6119 9.8977 9.8977 10.7020 10.7020 10.9157 10.9157 11.2682 11.2682 k = 0.5000 0.5000 0.0968 ( 11480 PWs) bands (ev): -14.0644 -14.0644 -9.6517 -9.6517 -9.5396 -9.5396 -9.5343 -9.5343 -3.6552 -3.6552 -3.4236 -3.4236 -2.9394 -2.9394 -2.9112 -2.9112 -2.8091 -2.8091 -2.6592 -2.6592 -1.5495 -1.5495 -1.4291 -1.4291 -0.3078 -0.3078 1.5109 1.5109 1.8346 1.8346 2.4348 2.4348 2.4485 2.4485 2.7118 2.7118 2.7373 2.7373 3.3128 3.3128 3.6121 3.6121 9.9001 9.9001 10.6581 10.6581 10.8629 10.8629 11.2317 11.2317 k = 0.5000 0.5000 0.1129 ( 11476 PWs) bands (ev): -14.0642 -14.0642 -9.6475 -9.6475 -9.5391 -9.5391 -9.5338 -9.5338 -3.6554 -3.6554 -3.4299 -3.4299 -2.9410 -2.9410 -2.9212 -2.9212 -2.8145 -2.8145 -2.6537 -2.6537 -1.5531 -1.5531 -1.4377 -1.4377 -0.3852 -0.3852 1.6177 1.6177 1.8523 1.8523 2.4195 2.4195 2.4380 2.4380 2.7393 2.7393 2.7677 2.7677 3.3135 3.3135 3.6124 3.6124 9.9020 9.9020 10.6084 10.6084 10.8040 10.8040 11.1935 11.1935 k = 0.5000 0.5000 0.1290 ( 11472 PWs) bands (ev): -14.0639 -14.0639 -9.6428 -9.6428 -9.5386 -9.5386 -9.5332 -9.5332 -3.6556 -3.6556 -3.4371 -3.4371 -2.9432 -2.9432 -2.9313 -2.9313 -2.8207 -2.8207 -2.6481 -2.6481 -1.5572 -1.5572 -1.4473 -1.4473 -0.4632 -0.4632 1.7292 1.7292 1.8721 1.8721 2.4054 2.4054 2.4284 2.4284 2.7681 2.7681 2.7990 2.7990 3.3142 3.3142 3.6128 3.6128 9.9031 9.9031 10.5540 10.5540 10.7402 10.7402 11.1555 11.1555 k = 0.5000 0.5000 0.1452 ( 11472 PWs) bands (ev): -14.0637 -14.0637 -9.6376 -9.6376 -9.5380 -9.5380 -9.5326 -9.5326 -3.6558 -3.6558 -3.4452 -3.4452 -2.9484 -2.9484 -2.9394 -2.9394 -2.8276 -2.8276 -2.6425 -2.6425 -1.5616 -1.5616 -1.4578 -1.4578 -0.5406 -0.5406 1.8438 1.8438 1.8938 1.8938 2.3923 2.3923 2.4197 2.4197 2.7978 2.7978 2.8311 2.8311 3.3151 3.3151 3.6132 3.6132 9.9027 9.9027 10.4957 10.4957 10.6725 10.6725 11.1190 11.1190 k = 0.5000 0.5000 0.1613 ( 11444 PWs) bands (ev): -14.0633 -14.0633 -9.6319 -9.6319 -9.5374 -9.5374 -9.5319 -9.5319 -3.6560 -3.6560 -3.4541 -3.4541 -2.9584 -2.9584 -2.9431 -2.9431 -2.8351 -2.8351 -2.6369 -2.6369 -1.5664 -1.5664 -1.4689 -1.4689 -0.6163 -0.6163 1.9172 1.9172 1.9604 1.9604 2.3803 2.3803 2.4121 2.4121 2.8284 2.8284 2.8637 2.8637 3.3160 3.3160 3.6136 3.6136 9.9003 9.9003 10.4345 10.4345 10.6021 10.6021 11.0855 11.0855 k = 0.5000 0.5000 0.1774 ( 11456 PWs) bands (ev): -14.0630 -14.0630 -9.6258 -9.6258 -9.5367 -9.5367 -9.5312 -9.5312 -3.6563 -3.6563 -3.4639 -3.4639 -2.9701 -2.9701 -2.9455 -2.9455 -2.8432 -2.8432 -2.6314 -2.6314 -1.5715 -1.5715 -1.4806 -1.4806 -0.6897 -0.6897 1.9419 1.9419 2.0780 2.0780 2.3694 2.3694 2.4055 2.4055 2.8597 2.8597 2.8968 2.8968 3.3169 3.3169 3.6140 3.6140 9.8952 9.8952 10.3712 10.3712 10.5299 10.5299 11.0565 11.0565 k = 0.5000 0.5000 0.1935 ( 11464 PWs) bands (ev): -14.0627 -14.0627 -9.6194 -9.6194 -9.5360 -9.5360 -9.5305 -9.5305 -3.6566 -3.6566 -3.4745 -3.4745 -2.9824 -2.9824 -2.9476 -2.9476 -2.8517 -2.8517 -2.6261 -2.6261 -1.5768 -1.5768 -1.4927 -1.4927 -0.7602 -0.7602 1.9676 1.9676 2.1956 2.1956 2.3596 2.3596 2.3998 2.3998 2.8914 2.8914 2.9301 2.9301 3.3180 3.3180 3.6145 3.6145 9.8868 9.8868 10.3069 10.3069 10.4568 10.4568 11.0331 11.0331 k = 0.5000 0.5000 0.2097 ( 11464 PWs) bands (ev): -14.0623 -14.0623 -9.6127 -9.6127 -9.5352 -9.5352 -9.5297 -9.5297 -3.6569 -3.6568 -3.4857 -3.4857 -2.9947 -2.9947 -2.9497 -2.9497 -2.8606 -2.8606 -2.6211 -2.6211 -1.5822 -1.5822 -1.5051 -1.5051 -0.8275 -0.8275 1.9941 1.9941 2.3119 2.3119 2.3509 2.3509 2.3958 2.3958 2.9233 2.9233 2.9634 2.9634 3.3191 3.3191 3.6150 3.6150 9.8745 9.8745 10.2423 10.2423 10.3836 10.3836 11.0163 11.0163 k = 0.5000 0.5000 0.2258 ( 11456 PWs) bands (ev): -14.0619 -14.0619 -9.6058 -9.6058 -9.5345 -9.5345 -9.5289 -9.5289 -3.6571 -3.6571 -3.4976 -3.4976 -3.0071 -3.0071 -2.9518 -2.9518 -2.8697 -2.8697 -2.6163 -2.6163 -1.5877 -1.5877 -1.5176 -1.5176 -0.8913 -0.8913 2.0210 2.0210 2.3433 2.3433 2.3867 2.3867 2.4327 2.4327 2.9553 2.9553 2.9966 2.9966 3.3203 3.3203 3.6155 3.6155 9.8579 9.8579 10.1783 10.1783 10.3108 10.3108 11.0072 11.0072 k = 0.5000 0.5000 0.2419 ( 11472 PWs) bands (ev): -14.0616 -14.0616 -9.5988 -9.5988 -9.5337 -9.5337 -9.5281 -9.5281 -3.6575 -3.6575 -3.5100 -3.5100 -3.0193 -3.0193 -2.9539 -2.9539 -2.8791 -2.8791 -2.6118 -2.6118 -1.5933 -1.5933 -1.5301 -1.5301 -0.9514 -0.9514 2.0480 2.0480 2.3367 2.3367 2.3854 2.3854 2.5444 2.5444 2.9871 2.9871 3.0295 3.0295 3.3216 3.3216 3.6160 3.6160 9.8368 9.8368 10.1157 10.1157 10.2392 10.2392 11.0061 11.0061 k = 0.5000 0.5000 0.2581 ( 11472 PWs) bands (ev): -14.0612 -14.0612 -9.5917 -9.5917 -9.5329 -9.5329 -9.5273 -9.5273 -3.6578 -3.6578 -3.5228 -3.5228 -3.0312 -3.0312 -2.9561 -2.9561 -2.8886 -2.8886 -2.6076 -2.6076 -1.5989 -1.5989 -1.5424 -1.5424 -1.0077 -1.0077 2.0748 2.0748 2.3312 2.3312 2.3829 2.3829 2.6555 2.6555 3.0186 3.0186 3.0619 3.0619 3.3230 3.3230 3.6165 3.6165 9.8111 9.8111 10.0551 10.0551 10.1692 10.1692 11.0134 11.0134 k = 0.5000 0.5000 0.2742 ( 11464 PWs) bands (ev): -14.0608 -14.0608 -9.5846 -9.5846 -9.5321 -9.5321 -9.5264 -9.5264 -3.6581 -3.6581 -3.5359 -3.5359 -3.0428 -3.0428 -2.9582 -2.9582 -2.8980 -2.8980 -2.6037 -2.6037 -1.6044 -1.6044 -1.5545 -1.5545 -1.0600 -1.0600 2.1009 2.1009 2.3268 2.3268 2.3807 2.3807 2.7635 2.7635 3.0495 3.0495 3.0935 3.0935 3.3244 3.3244 3.6171 3.6171 9.7810 9.7810 9.9974 9.9974 10.1015 10.1015 11.0290 11.0290 k = 0.5000 0.5000 0.2903 ( 11464 PWs) bands (ev): -14.0604 -14.0604 -9.5776 -9.5776 -9.5313 -9.5313 -9.5256 -9.5256 -3.6584 -3.6584 -3.5491 -3.5491 -3.0540 -3.0540 -2.9604 -2.9604 -2.9073 -2.9073 -2.6001 -2.6001 -1.6098 -1.6098 -1.5662 -1.5662 -1.1084 -1.1084 2.1260 2.1260 2.3236 2.3236 2.3789 2.3789 2.8675 2.8675 3.0796 3.0796 3.1242 3.1242 3.3261 3.3261 3.6177 3.6177 9.7472 9.7472 9.9429 9.9429 10.0364 10.0364 11.0528 11.0528 k = 0.5000 0.5000 0.3065 ( 11456 PWs) bands (ev): -14.0601 -14.0601 -9.5707 -9.5707 -9.5305 -9.5305 -9.5249 -9.5249 -3.6587 -3.6587 -3.5624 -3.5624 -3.0646 -3.0646 -2.9624 -2.9624 -2.9163 -2.9163 -2.5968 -2.5968 -1.6150 -1.6150 -1.5775 -1.5775 -1.1527 -1.1527 2.1497 2.1497 2.3217 2.3217 2.3775 2.3775 2.9669 2.9669 3.1088 3.1088 3.1538 3.1538 3.3279 3.3279 3.6182 3.6182 9.7105 9.7105 9.8921 9.8921 9.9744 9.9744 11.0844 11.0844 k = 0.5000 0.5000 0.3226 ( 11472 PWs) bands (ev): -14.0597 -14.0597 -9.5641 -9.5641 -9.5297 -9.5297 -9.5241 -9.5241 -3.6590 -3.6590 -3.5755 -3.5755 -3.0746 -3.0746 -2.9645 -2.9645 -2.9251 -2.9251 -2.5938 -2.5938 -1.6199 -1.6199 -1.5881 -1.5881 -1.1932 -1.1932 2.1714 2.1714 2.3213 2.3213 2.3765 2.3765 3.0602 3.0602 3.1373 3.1373 3.1819 3.1819 3.3301 3.3301 3.6188 3.6188 9.6719 9.6719 9.8451 9.8451 9.9158 9.9158 11.1232 11.1232 k = 0.5000 0.5000 0.3387 ( 11480 PWs) bands (ev): -14.0594 -14.0594 -9.5578 -9.5578 -9.5290 -9.5290 -9.5234 -9.5234 -3.6593 -3.6593 -3.5882 -3.5882 -3.0840 -3.0840 -2.9664 -2.9664 -2.9333 -2.9333 -2.5911 -2.5911 -1.6246 -1.6246 -1.5981 -1.5981 -1.2297 -1.2297 2.1907 2.1907 2.3226 2.3226 2.3758 2.3758 3.1415 3.1415 3.1699 3.1699 3.2085 3.2085 3.3329 3.3329 3.6193 3.6193 9.6327 9.6327 9.8019 9.8019 9.8611 9.8611 11.1686 11.1686 k = 0.5000 0.5000 0.3548 ( 11488 PWs) bands (ev): -14.0591 -14.0591 -9.5520 -9.5520 -9.5282 -9.5282 -9.5227 -9.5227 -3.6596 -3.6596 -3.6004 -3.6004 -3.0927 -3.0927 -2.9682 -2.9682 -2.9411 -2.9411 -2.5887 -2.5887 -1.6290 -1.6290 -1.6074 -1.6074 -1.2624 -1.2624 2.2071 2.2071 2.3257 2.3257 2.3754 2.3754 3.1810 3.1810 3.2333 3.2333 3.2344 3.2344 3.3378 3.3378 3.6198 3.6198 9.5940 9.5940 9.7623 9.7623 9.8105 9.8105 11.2201 11.2201 k = 0.5000 0.5000 0.3710 ( 11504 PWs) bands (ev): -14.0588 -14.0588 -9.5466 -9.5466 -9.5274 -9.5274 -9.5221 -9.5221 -3.6598 -3.6598 -3.6120 -3.6120 -3.1006 -3.1006 -2.9699 -2.9699 -2.9482 -2.9482 -2.5866 -2.5866 -1.6330 -1.6330 -1.6159 -1.6159 -1.2914 -1.2914 2.2203 2.2203 2.3307 2.3307 2.3751 2.3751 3.2044 3.2044 3.2560 3.2560 3.2969 3.2969 3.3519 3.3519 3.6204 3.6204 9.5569 9.5569 9.7263 9.7263 9.7644 9.7644 11.2769 11.2769 k = 0.5000 0.5000 0.3871 ( 11492 PWs) bands (ev): -14.0585 -14.0585 -9.5418 -9.5418 -9.5265 -9.5265 -9.5215 -9.5215 -3.6601 -3.6601 -3.6226 -3.6226 -3.1077 -3.1077 -2.9714 -2.9714 -2.9547 -2.9547 -2.5848 -2.5848 -1.6367 -1.6367 -1.6235 -1.6235 -1.3167 -1.3167 2.2304 2.2304 2.3373 2.3373 2.3750 2.3750 3.2242 3.2242 3.2766 3.2766 3.3235 3.3235 3.3958 3.3958 3.6208 3.6208 9.5224 9.5224 9.6940 9.6940 9.7231 9.7231 11.3383 11.3383 k = 0.5000 0.5000 0.4032 ( 11492 PWs) bands (ev): -14.0583 -14.0583 -9.5378 -9.5378 -9.5255 -9.5255 -9.5210 -9.5210 -3.6603 -3.6603 -3.6322 -3.6322 -3.1140 -3.1140 -2.9728 -2.9728 -2.9604 -2.9604 -2.5832 -2.5832 -1.6399 -1.6399 -1.6302 -1.6302 -1.3384 -1.3384 2.2376 2.2376 2.3449 2.3449 2.3750 2.3750 3.2410 3.2410 3.2949 3.2949 3.3312 3.3312 3.4513 3.4513 3.6213 3.6213 9.4912 9.4912 9.6655 9.6655 9.6867 9.6867 11.4033 11.4033 k = 0.5000 0.5000 0.4194 ( 11492 PWs) bands (ev): -14.0581 -14.0581 -9.5345 -9.5345 -9.5244 -9.5244 -9.5206 -9.5206 -3.6605 -3.6605 -3.6407 -3.6407 -3.1193 -3.1193 -2.9740 -2.9740 -2.9654 -2.9654 -2.5819 -2.5819 -1.6427 -1.6427 -1.6359 -1.6359 -1.3566 -1.3566 2.2426 2.2426 2.3529 2.3529 2.3751 2.3751 3.2549 3.2549 3.3106 3.3106 3.3356 3.3356 3.5019 3.5019 3.6217 3.6217 9.4639 9.4639 9.6410 9.6410 9.6556 9.6556 11.4707 11.4707 k = 0.5000 0.5000 0.4355 ( 11500 PWs) bands (ev): -14.0579 -14.0579 -9.5322 -9.5322 -9.5231 -9.5231 -9.5202 -9.5202 -3.6606 -3.6606 -3.6478 -3.6478 -3.1238 -3.1238 -2.9750 -2.9750 -2.9694 -2.9694 -2.5808 -2.5808 -1.6450 -1.6450 -1.6407 -1.6407 -1.3714 -1.3714 2.2460 2.2460 2.3603 2.3603 2.3752 2.3752 3.2659 3.2659 3.3236 3.3236 3.3393 3.3393 3.5446 3.5446 3.6221 3.6221 9.4410 9.4410 9.6206 9.6206 9.6298 9.6298 11.4508 11.5388 k = 0.5000 0.5000 0.4516 ( 11508 PWs) bands (ev): -14.0578 -14.0578 -9.5307 -9.5307 -9.5218 -9.5218 -9.5199 -9.5199 -3.6607 -3.6607 -3.6534 -3.6534 -3.1272 -3.1272 -2.9758 -2.9758 -2.9727 -2.9727 -2.5800 -2.5800 -1.6468 -1.6468 -1.6444 -1.6444 -1.3829 -1.3829 2.2482 2.2482 2.3666 2.3666 2.3753 2.3753 3.2740 3.2740 3.3339 3.3339 3.3424 3.3424 3.5785 3.5785 3.6223 3.6223 9.4228 9.4228 9.6044 9.6044 9.6096 9.6096 11.4333 11.4333 k = 0.5000 0.5000 0.4677 ( 11536 PWs) bands (ev): -14.0577 -14.0577 -9.5298 -9.5298 -9.5206 -9.5206 -9.5197 -9.5197 -3.6608 -3.6608 -3.6576 -3.6576 -3.1297 -3.1297 -2.9764 -2.9764 -2.9750 -2.9750 -2.5794 -2.5794 -1.6481 -1.6481 -1.6470 -1.6470 -1.3910 -1.3910 2.2496 2.2496 2.3715 2.3715 2.3754 2.3754 3.2795 3.2795 3.3413 3.3413 3.3450 3.3450 3.6030 3.6030 3.6226 3.6226 9.4097 9.4097 9.5928 9.5928 9.5951 9.5951 11.4207 11.4207 k = 0.5000 0.5000 0.4839 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5293 -9.5293 -9.5198 -9.5198 -9.5196 -9.5196 -3.6609 -3.6609 -3.6601 -3.6601 -3.1312 -3.1312 -2.9767 -2.9767 -2.9764 -2.9764 -2.5790 -2.5790 -1.6489 -1.6489 -1.6487 -1.6487 -1.3958 -1.3958 2.2504 2.2504 2.3744 2.3744 2.3754 2.3754 3.2826 3.2826 3.3458 3.3458 3.3467 3.3467 3.6178 3.6178 3.6227 3.6227 9.4017 9.4017 9.5858 9.5858 9.5863 9.5863 11.4132 11.4132 k = 0.5000 0.5000 0.5000 ( 11536 PWs) bands (ev): -14.0576 -14.0576 -9.5291 -9.5291 -9.5196 -9.5196 -9.5196 -9.5196 -3.6609 -3.6609 -3.6609 -3.6609 -3.1317 -3.1317 -2.9769 -2.9769 -2.9769 -2.9769 -2.5789 -2.5789 -1.6492 -1.6492 -1.6492 -1.6492 -1.3975 -1.3975 2.2506 2.2506 2.3755 2.3755 2.3755 2.3755 3.2837 3.2837 3.3473 3.3473 3.3473 3.3473 3.6227 3.6227 3.6227 3.6227 9.3991 9.3991 9.5834 9.5834 9.5834 9.5834 11.4106 11.4106 Writing output data file CsCdCl3.save init_run : 0.81s CPU 1.15s WALL ( 1 calls) electrons : 252.21s CPU 255.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 252.20s CPU 255.56s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.24s CPU 0.37s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 238 calls) cegterg : 233.55s CPU 235.47s WALL ( 459 calls) Called by sum_band: Called by *egterg: h_psi : 146.70s CPU 147.97s WALL ( 7952 calls) s_psi : 8.74s CPU 8.98s WALL ( 7952 calls) g_psi : 0.50s CPU 0.52s WALL ( 7255 calls) cdiaghg : 53.38s CPU 53.94s WALL ( 7493 calls) cegterg:over : 12.48s CPU 12.46s WALL ( 7255 calls) cegterg:upda : 14.02s CPU 14.06s WALL ( 7255 calls) cegterg:last : 5.70s CPU 5.62s WALL ( 1095 calls) cdiaghg:chol : 3.14s CPU 3.15s WALL ( 7493 calls) cdiaghg:inve : 1.92s CPU 2.09s WALL ( 7493 calls) cdiaghg:para : 3.11s CPU 3.28s WALL ( 14986 calls) Called by h_psi: h_psi:vloc : 121.65s CPU 123.18s WALL ( 7952 calls) h_psi:vnl : 24.49s CPU 24.23s WALL ( 7952 calls) add_vuspsi : 13.59s CPU 13.44s WALL ( 7952 calls) General routines calbec : 10.87s CPU 10.76s WALL ( 7952 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 111.14s CPU 112.49s WALL ( 642704 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.20s CPU 0.39s WALL ( 476 calls) Parallel routines fft_scatter : 36.79s CPU 37.29s WALL ( 642727 calls) PWSCF : 4m35.36s CPU 4m57.15s WALL This run was terminated on: 16:49: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=