Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:44 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: ./CsHgCl3.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 97 75 20 4323 2903 428 Max 98 76 21 4328 2933 433 Sum 3505 2701 749 155691 105015 15515 bravais-lattice index = 14 lattice parameter (alat) = 10.2801 a.u. unit-cell volume = 1086.4086 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.280109 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Hg 12.00 200.59000 Hg( 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= 226 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044248 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044248 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044248 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044248 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044248 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044248 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044248 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044248 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044248 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044248 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044248 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044248 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044248 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044248 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044248 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044248 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044248 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044248 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044248 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044248 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044248 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044248 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044248 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044248 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044248 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044248 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044248 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044248 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044248 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044248 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044248 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044248 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044248 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044248 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044248 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044248 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044248 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044248 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044248 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044248 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044248 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044248 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044248 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044248 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044248 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044248 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044248 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044248 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044248 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044248 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044248 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044248 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044248 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044248 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044248 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044248 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044248 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044248 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044248 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044248 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044248 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044248 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044248 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044248 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044248 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044248 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044248 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044248 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044248 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044248 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044248 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044248 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044248 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044248 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044248 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044248 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044248 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044248 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044248 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044248 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044248 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044248 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044248 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044248 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044248 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044248 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044248 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044248 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044248 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044248 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044248 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044248 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044248 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044248 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044248 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 104) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0044248 k( 105) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0044248 k( 106) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0044248 k( 107) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0044248 k( 108) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0044248 k( 109) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0044248 k( 110) = ( 0.0686275 0.0686275 0.0686274), wk = 0.0044248 k( 111) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0044248 k( 112) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0044248 k( 113) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0044248 k( 114) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0044248 k( 115) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0044248 k( 116) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0044248 k( 117) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0044248 k( 118) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0044248 k( 119) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0044248 k( 120) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0044248 k( 121) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0044248 k( 122) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0044248 k( 123) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0044248 k( 124) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0044248 k( 125) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0044248 k( 126) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0044248 k( 127) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0044248 k( 128) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0044248 k( 129) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0044248 k( 130) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0044248 k( 131) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0044248 k( 132) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0044248 k( 133) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0044248 k( 134) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0044248 k( 135) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0044248 k( 136) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0044248 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0044248 k( 138) = ( 0.3431373 0.3431372 0.3431372), wk = 0.0044248 k( 139) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0044248 k( 140) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0044248 k( 141) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0044248 k( 142) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0044248 k( 143) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0044248 k( 144) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0044248 k( 145) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0044248 k( 146) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0044248 k( 147) = ( 0.4313726 0.4313725 0.4313725), wk = 0.0044248 k( 148) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0044248 k( 149) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0044248 k( 150) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0044248 k( 151) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0044248 k( 152) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0044248 k( 153) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0044248 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 156) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044248 k( 157) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044248 k( 158) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044248 k( 159) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044248 k( 160) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044248 k( 161) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044248 k( 162) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044248 k( 163) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044248 k( 164) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044248 k( 165) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044248 k( 166) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044248 k( 167) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044248 k( 168) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044248 k( 169) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044248 k( 170) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044248 k( 171) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044248 k( 172) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044248 k( 173) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044248 k( 174) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044248 k( 175) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044248 k( 176) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044248 k( 177) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044248 k( 178) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044248 k( 179) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044248 k( 180) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044248 k( 181) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044248 k( 182) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044248 k( 183) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044248 k( 184) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044248 k( 185) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044248 k( 186) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044248 k( 187) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044248 k( 188) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044248 k( 189) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044248 k( 190) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044248 k( 191) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044248 k( 192) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044248 k( 193) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044248 k( 194) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044248 k( 195) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044248 k( 196) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044248 k( 197) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044248 k( 198) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044248 k( 199) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044248 k( 200) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044248 k( 201) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044248 k( 202) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044248 k( 203) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044248 k( 204) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044248 k( 205) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044248 k( 206) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044248 k( 207) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044248 k( 208) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044248 k( 209) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044248 k( 210) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044248 k( 211) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044248 k( 212) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044248 k( 213) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044248 k( 214) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044248 k( 215) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044248 k( 216) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044248 k( 217) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044248 k( 218) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044248 k( 219) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044248 k( 220) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044248 k( 221) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044248 k( 222) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044248 k( 223) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044248 k( 224) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044248 k( 225) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044248 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044248 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044248 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044248 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044248 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044248 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044248 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044248 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044248 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044248 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044248 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044248 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044248 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044248 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044248 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044248 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044248 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044248 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044248 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044248 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044248 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044248 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044248 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044248 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044248 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044248 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044248 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044248 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044248 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044248 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044248 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044248 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044248 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044248 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044248 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044248 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044248 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044248 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044248 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044248 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044248 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044248 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044248 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044248 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044248 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044248 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044248 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044248 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044248 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044248 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044248 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0044248 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044248 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044248 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044248 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0044248 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044248 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044248 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044248 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044248 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044248 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044248 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044248 k( 68) = ( 0.4146341 0.4146341 0.0000000), wk = 0.0044248 k( 69) = ( 0.4024390 0.4024390 0.0000000), wk = 0.0044248 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044248 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044248 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044248 k( 73) = ( 0.3536585 0.3536585 0.0000000), wk = 0.0044248 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044248 k( 75) = ( 0.3292683 0.3292683 0.0000000), wk = 0.0044248 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044248 k( 77) = ( 0.3048781 0.3048781 -0.0000000), wk = 0.0044248 k( 78) = ( 0.2926829 0.2926829 0.0000000), wk = 0.0044248 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044248 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044248 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044248 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044248 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044248 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044248 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044248 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044248 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044248 k( 88) = ( 0.1707317 0.1707317 0.0000000), wk = 0.0044248 k( 89) = ( 0.1585366 0.1585366 0.0000000), wk = 0.0044248 k( 90) = ( 0.1463415 0.1463415 0.0000000), wk = 0.0044248 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044248 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044248 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044248 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044248 k( 95) = ( 0.0853658 0.0853658 0.0000000), wk = 0.0044248 k( 96) = ( 0.0731707 0.0731707 0.0000000), wk = 0.0044248 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044248 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044248 k( 99) = ( 0.0365854 0.0365854 0.0000000), wk = 0.0044248 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044248 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 104) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0044248 k( 105) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0044248 k( 106) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0044248 k( 107) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0044248 k( 108) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0044248 k( 109) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0044248 k( 110) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0044248 k( 111) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0044248 k( 112) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0044248 k( 113) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0044248 k( 114) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0044248 k( 115) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0044248 k( 116) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0044248 k( 117) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0044248 k( 118) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0044248 k( 119) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0044248 k( 120) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0044248 k( 121) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0044248 k( 122) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0044248 k( 123) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0044248 k( 124) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0044248 k( 125) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0044248 k( 126) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0044248 k( 127) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0044248 k( 128) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0044248 k( 129) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0044248 k( 130) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0044248 k( 131) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0044248 k( 132) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0044248 k( 133) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0044248 k( 134) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0044248 k( 135) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0044248 k( 136) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0044248 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0044248 k( 138) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0044248 k( 139) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0044248 k( 140) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0044248 k( 141) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0044248 k( 142) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0044248 k( 143) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0044248 k( 144) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0044248 k( 145) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0044248 k( 146) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0044248 k( 147) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0044248 k( 148) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0044248 k( 149) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0044248 k( 150) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0044248 k( 151) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0044248 k( 152) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0044248 k( 153) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0044248 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 155) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 156) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044248 k( 157) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044248 k( 158) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044248 k( 159) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044248 k( 160) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044248 k( 161) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044248 k( 162) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044248 k( 163) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044248 k( 164) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044248 k( 165) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044248 k( 166) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044248 k( 167) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044248 k( 168) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044248 k( 169) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044248 k( 170) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044248 k( 171) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044248 k( 172) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044248 k( 173) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044248 k( 174) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044248 k( 175) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044248 k( 176) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044248 k( 177) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044248 k( 178) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044248 k( 179) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044248 k( 180) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044248 k( 181) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044248 k( 182) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044248 k( 183) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044248 k( 184) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044248 k( 185) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044248 k( 186) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044248 k( 187) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044248 k( 188) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044248 k( 189) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044248 k( 190) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044248 k( 191) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044248 k( 192) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044248 k( 193) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044248 k( 194) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044248 k( 195) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044248 k( 196) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044248 k( 197) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044248 k( 198) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044248 k( 199) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044248 k( 200) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044248 k( 201) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044248 k( 202) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044248 k( 203) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044248 k( 204) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044248 k( 205) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044248 k( 206) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044248 k( 207) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044248 k( 208) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044248 k( 209) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044248 k( 210) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044248 k( 211) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044248 k( 212) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044248 k( 213) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044248 k( 214) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044248 k( 215) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044248 k( 216) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044248 k( 217) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044248 k( 218) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044248 k( 219) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044248 k( 220) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044248 k( 221) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044248 k( 222) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044248 k( 223) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044248 k( 224) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044248 k( 225) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044248 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 Dense grid: 155691 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 105015 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 736, 50) NL pseudopotentials 1.11 Mb ( 368, 198) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4328) G-vector shells 0.01 Mb ( 753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 736, 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 : ./CsHgCl3.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 4.7 secs Computing kpt #: 2 total cpu time spent up to now is 5.9 secs Computing kpt #: 3 total cpu time spent up to now is 7.0 secs Computing kpt #: 4 total cpu time spent up to now is 8.1 secs Computing kpt #: 5 total cpu time spent up to now is 9.2 secs Computing kpt #: 6 total cpu time spent up to now is 10.3 secs Computing kpt #: 7 total cpu time spent up to now is 11.4 secs Computing kpt #: 8 total cpu time spent up to now is 12.5 secs Computing kpt #: 9 total cpu time spent up to now is 13.6 secs Computing kpt #: 10 total cpu time spent up to now is 14.7 secs Computing kpt #: 11 total cpu time spent up to now is 15.8 secs Computing kpt #: 12 total cpu time spent up to now is 16.9 secs Computing kpt #: 13 total cpu time spent up to now is 18.0 secs Computing kpt #: 14 total cpu time spent up to now is 19.1 secs Computing kpt #: 15 total cpu time spent up to now is 20.3 secs Computing kpt #: 16 total cpu time spent up to now is 21.4 secs Computing kpt #: 17 total cpu time spent up to now is 22.5 secs Computing kpt #: 18 total cpu time spent up to now is 23.7 secs Computing kpt #: 19 total cpu time spent up to now is 25.0 secs Computing kpt #: 20 total cpu time spent up to now is 26.2 secs Computing kpt #: 21 total cpu time spent up to now is 27.6 secs Computing kpt #: 22 total cpu time spent up to now is 28.9 secs Computing kpt #: 23 total cpu time spent up to now is 30.4 secs Computing kpt #: 24 total cpu time spent up to now is 32.0 secs Computing kpt #: 25 total cpu time spent up to now is 33.3 secs Computing kpt #: 26 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 35.8 secs Computing kpt #: 27 total cpu time spent up to now is 37.1 secs Computing kpt #: 28 total cpu time spent up to now is 38.3 secs Computing kpt #: 29 total cpu time spent up to now is 39.7 secs Computing kpt #: 30 total cpu time spent up to now is 41.1 secs Computing kpt #: 31 total cpu time spent up to now is 42.3 secs Computing kpt #: 32 total cpu time spent up to now is 43.5 secs Computing kpt #: 33 total cpu time spent up to now is 44.7 secs Computing kpt #: 34 total cpu time spent up to now is 46.0 secs Computing kpt #: 35 total cpu time spent up to now is 47.3 secs Computing kpt #: 36 total cpu time spent up to now is 48.6 secs Computing kpt #: 37 total cpu time spent up to now is 49.9 secs Computing kpt #: 38 total cpu time spent up to now is 51.2 secs Computing kpt #: 39 total cpu time spent up to now is 52.5 secs Computing kpt #: 40 total cpu time spent up to now is 53.8 secs Computing kpt #: 41 total cpu time spent up to now is 55.0 secs Computing kpt #: 42 total cpu time spent up to now is 56.4 secs Computing kpt #: 43 total cpu time spent up to now is 57.7 secs Computing kpt #: 44 total cpu time spent up to now is 59.1 secs Computing kpt #: 45 total cpu time spent up to now is 60.5 secs Computing kpt #: 46 total cpu time spent up to now is 62.0 secs Computing kpt #: 47 total cpu time spent up to now is 63.6 secs Computing kpt #: 48 total cpu time spent up to now is 64.9 secs Computing kpt #: 49 total cpu time spent up to now is 66.2 secs Computing kpt #: 50 total cpu time spent up to now is 67.6 secs Computing kpt #: 51 total cpu time spent up to now is 68.9 secs Computing kpt #: 52 total cpu time spent up to now is 70.2 secs Computing kpt #: 53 total cpu time spent up to now is 71.5 secs Computing kpt #: 54 total cpu time spent up to now is 72.8 secs Computing kpt #: 55 total cpu time spent up to now is 74.1 secs Computing kpt #: 56 total cpu time spent up to now is 75.3 secs Computing kpt #: 57 total cpu time spent up to now is 76.6 secs Computing kpt #: 58 total cpu time spent up to now is 77.8 secs Computing kpt #: 59 total cpu time spent up to now is 79.1 secs Computing kpt #: 60 total cpu time spent up to now is 80.3 secs Computing kpt #: 61 total cpu time spent up to now is 81.6 secs Computing kpt #: 62 total cpu time spent up to now is 82.8 secs Computing kpt #: 63 total cpu time spent up to now is 84.1 secs Computing kpt #: 64 total cpu time spent up to now is 85.3 secs Computing kpt #: 65 total cpu time spent up to now is 86.6 secs Computing kpt #: 66 total cpu time spent up to now is 87.9 secs Computing kpt #: 67 total cpu time spent up to now is 89.1 secs Computing kpt #: 68 total cpu time spent up to now is 90.4 secs Computing kpt #: 69 total cpu time spent up to now is 91.7 secs Computing kpt #: 70 total cpu time spent up to now is 93.0 secs Computing kpt #: 71 total cpu time spent up to now is 94.3 secs Computing kpt #: 72 total cpu time spent up to now is 95.6 secs Computing kpt #: 73 total cpu time spent up to now is 96.8 secs Computing kpt #: 74 total cpu time spent up to now is 98.2 secs Computing kpt #: 75 total cpu time spent up to now is 99.4 secs Computing kpt #: 76 total cpu time spent up to now is 100.7 secs Computing kpt #: 77 total cpu time spent up to now is 102.0 secs Computing kpt #: 78 total cpu time spent up to now is 103.2 secs Computing kpt #: 79 total cpu time spent up to now is 104.4 secs Computing kpt #: 80 total cpu time spent up to now is 105.6 secs Computing kpt #: 81 total cpu time spent up to now is 106.8 secs Computing kpt #: 82 total cpu time spent up to now is 108.0 secs Computing kpt #: 83 total cpu time spent up to now is 109.2 secs Computing kpt #: 84 total cpu time spent up to now is 110.4 secs Computing kpt #: 85 total cpu time spent up to now is 111.6 secs Computing kpt #: 86 total cpu time spent up to now is 112.7 secs Computing kpt #: 87 total cpu time spent up to now is 113.8 secs Computing kpt #: 88 total cpu time spent up to now is 114.9 secs Computing kpt #: 89 total cpu time spent up to now is 116.0 secs Computing kpt #: 90 total cpu time spent up to now is 117.1 secs Computing kpt #: 91 total cpu time spent up to now is 118.2 secs Computing kpt #: 92 total cpu time spent up to now is 119.3 secs Computing kpt #: 93 total cpu time spent up to now is 120.3 secs Computing kpt #: 94 total cpu time spent up to now is 121.4 secs Computing kpt #: 95 total cpu time spent up to now is 122.5 secs Computing kpt #: 96 total cpu time spent up to now is 123.5 secs Computing kpt #: 97 total cpu time spent up to now is 124.6 secs Computing kpt #: 98 total cpu time spent up to now is 125.7 secs Computing kpt #: 99 total cpu time spent up to now is 126.8 secs Computing kpt #: 100 total cpu time spent up to now is 127.8 secs Computing kpt #: 101 total cpu time spent up to now is 128.9 secs Computing kpt #: 102 total cpu time spent up to now is 130.0 secs Computing kpt #: 103 total cpu time spent up to now is 131.0 secs Computing kpt #: 104 total cpu time spent up to now is 132.1 secs Computing kpt #: 105 total cpu time spent up to now is 133.2 secs Computing kpt #: 106 total cpu time spent up to now is 134.2 secs Computing kpt #: 107 total cpu time spent up to now is 135.3 secs Computing kpt #: 108 total cpu time spent up to now is 136.3 secs Computing kpt #: 109 total cpu time spent up to now is 137.4 secs Computing kpt #: 110 total cpu time spent up to now is 138.4 secs Computing kpt #: 111 total cpu time spent up to now is 139.5 secs Computing kpt #: 112 total cpu time spent up to now is 140.6 secs Computing kpt #: 113 total cpu time spent up to now is 141.6 secs Computing kpt #: 114 total cpu time spent up to now is 142.7 secs Computing kpt #: 115 total cpu time spent up to now is 143.8 secs Computing kpt #: 116 total cpu time spent up to now is 144.9 secs Computing kpt #: 117 total cpu time spent up to now is 146.0 secs Computing kpt #: 118 total cpu time spent up to now is 147.0 secs Computing kpt #: 119 total cpu time spent up to now is 148.1 secs Computing kpt #: 120 total cpu time spent up to now is 149.2 secs Computing kpt #: 121 total cpu time spent up to now is 150.3 secs Computing kpt #: 122 total cpu time spent up to now is 151.4 secs Computing kpt #: 123 total cpu time spent up to now is 152.6 secs Computing kpt #: 124 total cpu time spent up to now is 153.7 secs Computing kpt #: 125 total cpu time spent up to now is 154.9 secs Computing kpt #: 126 total cpu time spent up to now is 156.1 secs Computing kpt #: 127 total cpu time spent up to now is 157.3 secs Computing kpt #: 128 total cpu time spent up to now is 158.5 secs Computing kpt #: 129 total cpu time spent up to now is 159.7 secs Computing kpt #: 130 total cpu time spent up to now is 160.8 secs Computing kpt #: 131 total cpu time spent up to now is 162.0 secs Computing kpt #: 132 total cpu time spent up to now is 163.2 secs Computing kpt #: 133 total cpu time spent up to now is 164.4 secs Computing kpt #: 134 total cpu time spent up to now is 165.4 secs Computing kpt #: 135 total cpu time spent up to now is 166.5 secs Computing kpt #: 136 total cpu time spent up to now is 167.5 secs Computing kpt #: 137 total cpu time spent up to now is 168.6 secs Computing kpt #: 138 total cpu time spent up to now is 169.6 secs Computing kpt #: 139 total cpu time spent up to now is 170.7 secs Computing kpt #: 140 total cpu time spent up to now is 171.7 secs Computing kpt #: 141 total cpu time spent up to now is 172.7 secs Computing kpt #: 142 total cpu time spent up to now is 173.6 secs Computing kpt #: 143 total cpu time spent up to now is 174.6 secs Computing kpt #: 144 total cpu time spent up to now is 175.6 secs Computing kpt #: 145 total cpu time spent up to now is 176.5 secs Computing kpt #: 146 total cpu time spent up to now is 177.5 secs Computing kpt #: 147 total cpu time spent up to now is 178.4 secs Computing kpt #: 148 total cpu time spent up to now is 179.3 secs Computing kpt #: 149 total cpu time spent up to now is 180.3 secs Computing kpt #: 150 total cpu time spent up to now is 181.2 secs Computing kpt #: 151 total cpu time spent up to now is 182.1 secs Computing kpt #: 152 total cpu time spent up to now is 183.0 secs Computing kpt #: 153 total cpu time spent up to now is 183.9 secs Computing kpt #: 154 total cpu time spent up to now is 184.8 secs Computing kpt #: 155 total cpu time spent up to now is 185.7 secs Computing kpt #: 156 total cpu time spent up to now is 186.6 secs Computing kpt #: 157 total cpu time spent up to now is 187.6 secs Computing kpt #: 158 total cpu time spent up to now is 188.5 secs Computing kpt #: 159 total cpu time spent up to now is 189.4 secs Computing kpt #: 160 total cpu time spent up to now is 190.3 secs Computing kpt #: 161 total cpu time spent up to now is 191.2 secs Computing kpt #: 162 total cpu time spent up to now is 192.2 secs Computing kpt #: 163 total cpu time spent up to now is 193.1 secs Computing kpt #: 164 total cpu time spent up to now is 194.1 secs Computing kpt #: 165 total cpu time spent up to now is 195.0 secs Computing kpt #: 166 total cpu time spent up to now is 196.0 secs Computing kpt #: 167 total cpu time spent up to now is 197.0 secs Computing kpt #: 168 total cpu time spent up to now is 198.0 secs Computing kpt #: 169 total cpu time spent up to now is 199.0 secs Computing kpt #: 170 total cpu time spent up to now is 200.0 secs Computing kpt #: 171 total cpu time spent up to now is 201.1 secs Computing kpt #: 172 total cpu time spent up to now is 202.1 secs Computing kpt #: 173 total cpu time spent up to now is 203.2 secs Computing kpt #: 174 total cpu time spent up to now is 204.4 secs Computing kpt #: 175 total cpu time spent up to now is 205.6 secs Computing kpt #: 176 total cpu time spent up to now is 206.8 secs Computing kpt #: 177 total cpu time spent up to now is 208.0 secs Computing kpt #: 178 total cpu time spent up to now is 209.3 secs Computing kpt #: 179 total cpu time spent up to now is 210.9 secs Computing kpt #: 180 total cpu time spent up to now is 212.8 secs Computing kpt #: 181 total cpu time spent up to now is 214.6 secs Computing kpt #: 182 total cpu time spent up to now is 216.3 secs Computing kpt #: 183 total cpu time spent up to now is 217.7 secs Computing kpt #: 184 total cpu time spent up to now is 219.1 secs Computing kpt #: 185 total cpu time spent up to now is 220.5 secs Computing kpt #: 186 total cpu time spent up to now is 221.7 secs Computing kpt #: 187 total cpu time spent up to now is 223.0 secs Computing kpt #: 188 total cpu time spent up to now is 224.4 secs Computing kpt #: 189 total cpu time spent up to now is 225.7 secs Computing kpt #: 190 total cpu time spent up to now is 227.0 secs Computing kpt #: 191 total cpu time spent up to now is 228.3 secs Computing kpt #: 192 total cpu time spent up to now is 229.5 secs Computing kpt #: 193 total cpu time spent up to now is 230.8 secs Computing kpt #: 194 total cpu time spent up to now is 232.0 secs Computing kpt #: 195 total cpu time spent up to now is 233.3 secs Computing kpt #: 196 total cpu time spent up to now is 234.4 secs Computing kpt #: 197 total cpu time spent up to now is 235.6 secs Computing kpt #: 198 total cpu time spent up to now is 236.9 secs Computing kpt #: 199 total cpu time spent up to now is 238.2 secs Computing kpt #: 200 total cpu time spent up to now is 239.4 secs Computing kpt #: 201 total cpu time spent up to now is 240.7 secs Computing kpt #: 202 total cpu time spent up to now is 241.9 secs Computing kpt #: 203 total cpu time spent up to now is 243.1 secs Computing kpt #: 204 total cpu time spent up to now is 244.3 secs Computing kpt #: 205 total cpu time spent up to now is 245.6 secs Computing kpt #: 206 total cpu time spent up to now is 246.7 secs Computing kpt #: 207 total cpu time spent up to now is 247.9 secs Computing kpt #: 208 total cpu time spent up to now is 249.0 secs Computing kpt #: 209 total cpu time spent up to now is 250.0 secs Computing kpt #: 210 total cpu time spent up to now is 251.1 secs Computing kpt #: 211 total cpu time spent up to now is 252.1 secs Computing kpt #: 212 total cpu time spent up to now is 253.1 secs Computing kpt #: 213 total cpu time spent up to now is 254.0 secs Computing kpt #: 214 total cpu time spent up to now is 255.0 secs Computing kpt #: 215 total cpu time spent up to now is 256.0 secs Computing kpt #: 216 total cpu time spent up to now is 257.0 secs Computing kpt #: 217 total cpu time spent up to now is 257.9 secs Computing kpt #: 218 total cpu time spent up to now is 258.9 secs Computing kpt #: 219 total cpu time spent up to now is 259.8 secs Computing kpt #: 220 total cpu time spent up to now is 260.8 secs Computing kpt #: 221 total cpu time spent up to now is 262.1 secs Computing kpt #: 222 total cpu time spent up to now is 263.2 secs Computing kpt #: 223 total cpu time spent up to now is 264.1 secs Computing kpt #: 224 total cpu time spent up to now is 265.0 secs Computing kpt #: 225 total cpu time spent up to now is 265.9 secs Computing kpt #: 226 total cpu time spent up to now is 266.8 secs ethr = 2.38E-08, avg # of iterations = 26.7 total cpu time spent up to now is 266.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13205 PWs) bands (ev): -15.3116 -15.3116 -10.7544 -10.7544 -10.3459 -10.3459 -10.3459 -10.3459 -4.0687 -4.0687 -3.2098 -3.2098 -3.2098 -3.2098 -2.6449 -2.6449 -2.6449 -2.6449 -1.4729 -1.4729 -1.3186 -1.3186 -1.3186 -1.3186 -0.0401 -0.0401 0.2085 0.2085 0.2085 0.2085 1.7753 1.7753 1.7753 1.7753 1.8331 1.8331 1.8814 1.8814 2.0539 2.0539 2.0539 2.0539 2.4512 2.4512 8.3770 8.3770 8.7863 8.7863 8.7863 8.7863 k = 0.0000 0.0172-0.0000 ( 13185 PWs) bands (ev): -15.3116 -15.3116 -10.7541 -10.7541 -10.3459 -10.3459 -10.3459 -10.3459 -4.0686 -4.0686 -3.2106 -3.2106 -3.2098 -3.2098 -2.6448 -2.6448 -2.6448 -2.6448 -1.4731 -1.4731 -1.3224 -1.3224 -1.3187 -1.3187 -0.0392 -0.0392 0.2087 0.2087 0.2092 0.2092 1.7750 1.7750 1.7751 1.7751 1.8329 1.8329 1.8788 1.8788 2.0462 2.0462 2.0537 2.0537 2.4669 2.4669 8.3802 8.3802 8.7888 8.7888 8.7888 8.7888 k = 0.0000 0.0345-0.0000 ( 13169 PWs) bands (ev): -15.3116 -15.3116 -10.7533 -10.7533 -10.3462 -10.3462 -10.3458 -10.3458 -4.0685 -4.0685 -3.2131 -3.2131 -3.2099 -3.2099 -2.6445 -2.6445 -2.6444 -2.6444 -1.4735 -1.4735 -1.3333 -1.3333 -1.3187 -1.3187 -0.0368 -0.0368 0.2092 0.2092 0.2112 0.2112 1.7742 1.7742 1.7746 1.7746 1.8324 1.8324 1.8709 1.8709 2.0270 2.0270 2.0530 2.0530 2.5104 2.5104 8.3901 8.3901 8.7960 8.7960 8.7961 8.7961 k = 0.0000 0.0517-0.0000 ( 13161 PWs) bands (ev): -15.3115 -15.3115 -10.7518 -10.7518 -10.3466 -10.3466 -10.3458 -10.3458 -4.0683 -4.0683 -3.2172 -3.2172 -3.2101 -3.2101 -2.6441 -2.6441 -2.6437 -2.6437 -1.4742 -1.4742 -1.3512 -1.3512 -1.3189 -1.3189 -0.0329 -0.0329 0.2100 0.2100 0.2144 0.2144 1.7728 1.7728 1.7737 1.7737 1.8315 1.8315 1.8565 1.8565 2.0041 2.0041 2.0518 2.0518 2.5747 2.5747 8.4063 8.4063 8.8081 8.8081 8.8084 8.8084 k = 0.0000 0.0690-0.0000 ( 13161 PWs) bands (ev): -15.3113 -15.3113 -10.7497 -10.7497 -10.3472 -10.3472 -10.3457 -10.3457 -4.0680 -4.0680 -3.2229 -3.2229 -3.2104 -3.2104 -2.6435 -2.6435 -2.6427 -2.6427 -1.4752 -1.4752 -1.3753 -1.3753 -1.3191 -1.3191 -0.0277 -0.0277 0.2111 0.2111 0.2187 0.2187 1.7709 1.7709 1.7723 1.7723 1.8305 1.8305 1.8353 1.8353 1.9835 1.9835 2.0501 2.0501 2.6541 2.6541 8.4289 8.4289 8.8249 8.8249 8.8257 8.8257 k = 0.0000 0.0862-0.0000 ( 13145 PWs) bands (ev): -15.3112 -15.3112 -10.7471 -10.7471 -10.3480 -10.3480 -10.3456 -10.3456 -4.0676 -4.0676 -3.2303 -3.2303 -3.2108 -3.2108 -2.6427 -2.6427 -2.6416 -2.6416 -1.4765 -1.4765 -1.4047 -1.4047 -1.3193 -1.3193 -0.0216 -0.0216 0.2124 0.2124 0.2239 0.2239 1.7684 1.7684 1.7696 1.7696 1.8087 1.8087 1.8292 1.8292 1.9674 1.9674 2.0480 2.0480 2.7452 2.7452 8.4574 8.4574 8.8463 8.8463 8.8480 8.8480 k = 0.0000 0.1034-0.0000 ( 13145 PWs) bands (ev): -15.3110 -15.3110 -10.7439 -10.7439 -10.3489 -10.3489 -10.3455 -10.3455 -4.0672 -4.0672 -3.2392 -3.2392 -3.2112 -3.2112 -2.6418 -2.6418 -2.6401 -2.6401 -1.4780 -1.4780 -1.4387 -1.4387 -1.3195 -1.3195 -0.0146 -0.0146 0.2140 0.2140 0.2298 0.2298 1.7609 1.7609 1.7652 1.7652 1.7838 1.7838 1.8279 1.8279 1.9554 1.9554 2.0455 2.0455 2.8459 2.8459 8.4917 8.4917 8.8722 8.8722 8.8755 8.8755 k = 0.0000 0.1207-0.0000 ( 13153 PWs) bands (ev): -15.3107 -15.3107 -10.7403 -10.7403 -10.3499 -10.3499 -10.3454 -10.3454 -4.0667 -4.0667 -3.2496 -3.2496 -3.2117 -3.2117 -2.6407 -2.6407 -2.6385 -2.6385 -1.4797 -1.4797 -1.4761 -1.4761 -1.3198 -1.3198 -0.0071 -0.0071 0.2158 0.2158 0.2363 0.2363 1.7344 1.7344 1.7615 1.7615 1.7743 1.7743 1.8266 1.8266 1.9461 1.9461 2.0425 2.0425 2.9548 2.9548 8.5312 8.5312 8.9023 8.9023 8.9082 8.9082 k = 0.0000 0.1379-0.0000 ( 13145 PWs) bands (ev): -15.3105 -15.3105 -10.7362 -10.7362 -10.3511 -10.3511 -10.3453 -10.3453 -4.0662 -4.0662 -3.2616 -3.2616 -3.2123 -3.2123 -2.6395 -2.6395 -2.6367 -2.6367 -1.5162 -1.5162 -1.4816 -1.4816 -1.3201 -1.3201 0.0008 0.0008 0.2178 0.2178 0.2431 0.2431 1.7009 1.7009 1.7571 1.7571 1.7712 1.7712 1.8254 1.8254 1.9383 1.9383 2.0391 2.0391 3.0709 3.0709 8.5754 8.5754 8.9366 8.9366 8.9464 8.9464 k = 0.0000 0.1552-0.0000 ( 13141 PWs) bands (ev): -15.3102 -15.3102 -10.7317 -10.7317 -10.3525 -10.3525 -10.3452 -10.3452 -4.0656 -4.0656 -3.2748 -3.2748 -3.2129 -3.2129 -2.6382 -2.6382 -2.6346 -2.6346 -1.5579 -1.5579 -1.4838 -1.4838 -1.3205 -1.3205 0.0089 0.0089 0.2199 0.2199 0.2501 0.2501 1.6665 1.6665 1.7522 1.7522 1.7691 1.7691 1.8244 1.8244 1.9314 1.9314 2.0354 2.0354 3.1933 3.1933 8.6237 8.6237 8.9746 8.9746 8.9902 8.9902 k = 0.0000 0.1724-0.0000 ( 13157 PWs) bands (ev): -15.3099 -15.3099 -10.7267 -10.7267 -10.3539 -10.3539 -10.3450 -10.3450 -4.0649 -4.0649 -3.2894 -3.2894 -3.2135 -3.2135 -2.6368 -2.6368 -2.6325 -2.6325 -1.6005 -1.6005 -1.4860 -1.4860 -1.3208 -1.3208 0.0171 0.0171 0.2221 0.2221 0.2571 0.2571 1.6325 1.6325 1.7467 1.7467 1.7673 1.7673 1.8236 1.8236 1.9249 1.9249 2.0313 2.0313 3.3215 3.3215 8.6755 8.6755 9.0161 9.0161 9.0400 9.0400 k = 0.0000 0.1897-0.0000 ( 13153 PWs) bands (ev): -15.3096 -15.3096 -10.7215 -10.7215 -10.3555 -10.3555 -10.3449 -10.3449 -4.0642 -4.0642 -3.3052 -3.3052 -3.2142 -3.2142 -2.6353 -2.6353 -2.6302 -2.6302 -1.6433 -1.6433 -1.4884 -1.4884 -1.3212 -1.3212 0.0254 0.0254 0.2244 0.2244 0.2639 0.2639 1.5994 1.5994 1.7408 1.7408 1.7657 1.7657 1.8231 1.8231 1.9186 1.9186 2.0268 2.0268 3.4545 3.4545 8.7298 8.7298 9.0609 9.0609 9.0960 9.0960 k = 0.0000 0.2069-0.0000 ( 13145 PWs) bands (ev): -15.3092 -15.3092 -10.7160 -10.7160 -10.3571 -10.3571 -10.3447 -10.3447 -4.0635 -4.0635 -3.3220 -3.3220 -3.2149 -3.2149 -2.6338 -2.6338 -2.6277 -2.6277 -1.6855 -1.6855 -1.4909 -1.4909 -1.3215 -1.3215 0.0336 0.0336 0.2267 0.2267 0.2706 0.2706 1.5672 1.5672 1.7344 1.7344 1.7644 1.7644 1.8230 1.8230 1.9123 1.9123 2.0220 2.0220 3.5916 3.5916 8.7859 8.7859 9.1085 9.1085 9.1584 9.1584 k = 0.0000 0.2241-0.0000 ( 13137 PWs) bands (ev): -15.3089 -15.3089 -10.7103 -10.7103 -10.3589 -10.3589 -10.3445 -10.3445 -4.0628 -4.0628 -3.3396 -3.3396 -3.2157 -3.2157 -2.6322 -2.6322 -2.6253 -2.6253 -1.7266 -1.7266 -1.4935 -1.4935 -1.3219 -1.3219 0.0418 0.0418 0.2289 0.2289 0.2769 0.2769 1.5362 1.5362 1.7278 1.7278 1.7632 1.7632 1.8232 1.8232 1.9060 1.9060 2.0169 2.0169 3.7321 3.7321 8.8429 8.8429 9.1586 9.1586 9.2276 9.2276 k = 0.0000 0.2414-0.0000 ( 13149 PWs) bands (ev): -15.3086 -15.3086 -10.7044 -10.7044 -10.3607 -10.3607 -10.3443 -10.3443 -4.0621 -4.0621 -3.3580 -3.3580 -3.2164 -3.2164 -2.6306 -2.6306 -2.6227 -2.6227 -1.7662 -1.7662 -1.4961 -1.4961 -1.3222 -1.3222 0.0498 0.0498 0.2312 0.2312 0.2829 0.2829 1.5064 1.5064 1.7210 1.7210 1.7623 1.7623 1.8238 1.8238 1.8996 1.8996 2.0116 2.0116 3.8752 3.8752 8.9001 8.9001 9.2106 9.2106 9.3035 9.3035 k = 0.0000 0.2586-0.0000 ( 13149 PWs) bands (ev): -15.3082 -15.3082 -10.6984 -10.6984 -10.3625 -10.3625 -10.3442 -10.3442 -4.0614 -4.0614 -3.3768 -3.3768 -3.2172 -3.2172 -2.6291 -2.6291 -2.6202 -2.6202 -1.8039 -1.8039 -1.4987 -1.4987 -1.3225 -1.3225 0.0576 0.0576 0.2333 0.2333 0.2884 0.2884 1.4779 1.4779 1.7140 1.7140 1.7617 1.7617 1.8247 1.8247 1.8931 1.8931 2.0061 2.0061 4.0198 4.0198 8.9567 8.9567 9.2642 9.2642 9.3859 9.3859 k = 0.0000 0.2759-0.0000 ( 13153 PWs) bands (ev): -15.3078 -15.3078 -10.6924 -10.6924 -10.3644 -10.3644 -10.3440 -10.3440 -4.0608 -4.0608 -3.3959 -3.3959 -3.2179 -3.2179 -2.6275 -2.6275 -2.6176 -2.6176 -1.8395 -1.8395 -1.5013 -1.5013 -1.3228 -1.3228 0.0651 0.0651 0.2354 0.2354 0.2936 0.2936 1.4508 1.4508 1.7070 1.7070 1.7614 1.7614 1.8261 1.8261 1.8864 1.8864 2.0003 2.0003 4.1651 4.1652 9.0122 9.0122 9.3187 9.3187 9.4747 9.4747 k = 0.0000 0.2931-0.0000 ( 13161 PWs) bands (ev): -15.3075 -15.3075 -10.6865 -10.6865 -10.3663 -10.3663 -10.3438 -10.3438 -4.0601 -4.0601 -3.4149 -3.4149 -3.2186 -3.2186 -2.6260 -2.6260 -2.6151 -2.6151 -1.8726 -1.8726 -1.5038 -1.5038 -1.3231 -1.3231 0.0724 0.0724 0.2373 0.2373 0.2984 0.2984 1.4252 1.4252 1.7002 1.7002 1.7615 1.7615 1.8279 1.8279 1.8797 1.8797 1.9944 1.9944 4.3101 4.3101 9.0661 9.0661 9.3736 9.3736 9.5692 9.5692 k = 0.0000 0.3103-0.0000 ( 13161 PWs) bands (ev): -15.3072 -15.3072 -10.6806 -10.6806 -10.3682 -10.3682 -10.3437 -10.3437 -4.0595 -4.0595 -3.4337 -3.4337 -3.2194 -3.2194 -2.6246 -2.6246 -2.6127 -2.6127 -1.9032 -1.9032 -1.5062 -1.5062 -1.3234 -1.3234 0.0794 0.0794 0.2391 0.2391 0.3027 0.3027 1.4011 1.4011 1.6935 1.6935 1.7620 1.7620 1.8300 1.8300 1.8729 1.8729 1.9884 1.9884 4.4534 4.4534 9.1178 9.1178 9.4282 9.4282 9.6689 9.6689 k = 0.0000 0.3276-0.0000 ( 13153 PWs) bands (ev): -15.3068 -15.3068 -10.6750 -10.6750 -10.3700 -10.3700 -10.3435 -10.3435 -4.0589 -4.0589 -3.4520 -3.4520 -3.2200 -3.2200 -2.6232 -2.6232 -2.6104 -2.6104 -1.9311 -1.9311 -1.5085 -1.5085 -1.3236 -1.3236 0.0859 0.0859 0.2407 0.2407 0.3067 0.3067 1.3786 1.3786 1.6870 1.6870 1.7630 1.7630 1.8325 1.8325 1.8660 1.8660 1.9823 1.9823 4.5938 4.5938 9.1667 9.1667 9.4818 9.4818 9.7728 9.7728 k = 0.0000 0.3448-0.0000 ( 13153 PWs) bands (ev): -15.3065 -15.3065 -10.6696 -10.6696 -10.3718 -10.3718 -10.3434 -10.3434 -4.0584 -4.0584 -3.4695 -3.4695 -3.2207 -3.2207 -2.6220 -2.6220 -2.6082 -2.6082 -1.9562 -1.9562 -1.5107 -1.5107 -1.3239 -1.3239 0.0921 0.0921 0.2422 0.2422 0.3103 0.3103 1.3578 1.3578 1.6810 1.6810 1.7644 1.7644 1.8353 1.8353 1.8591 1.8591 1.9762 1.9762 4.7299 4.7299 9.2123 9.2123 9.5338 9.5338 9.8801 9.8801 k = 0.0000 0.3621-0.0000 ( 13157 PWs) bands (ev): -15.3063 -15.3063 -10.6646 -10.6646 -10.3735 -10.3735 -10.3432 -10.3432 -4.0580 -4.0580 -3.4859 -3.4859 -3.2213 -3.2213 -2.6208 -2.6208 -2.6062 -2.6062 -1.9787 -1.9787 -1.5127 -1.5127 -1.3241 -1.3241 0.0977 0.0977 0.2434 0.2434 0.3134 0.3134 1.3389 1.3389 1.6753 1.6753 1.7662 1.7662 1.8384 1.8384 1.8522 1.8522 1.9702 1.9702 4.8599 4.8599 9.2540 9.2540 9.5834 9.5834 9.9894 9.9894 k = 0.0000 0.3793-0.0000 ( 13138 PWs) bands (ev): -15.3060 -15.3060 -10.6599 -10.6599 -10.3751 -10.3751 -10.3431 -10.3431 -4.0576 -4.0576 -3.5010 -3.5010 -3.2218 -3.2218 -2.6198 -2.6198 -2.6043 -2.6043 -1.9983 -1.9983 -1.5145 -1.5145 -1.3242 -1.3242 0.1028 0.1028 0.2446 0.2446 0.3162 0.3162 1.3220 1.3220 1.6702 1.6702 1.7685 1.7685 1.8416 1.8416 1.8453 1.8453 1.9643 1.9643 4.9820 4.9820 9.2911 9.2911 9.6297 9.6297 10.0990 10.0990 k = 0.0000 0.3966-0.0000 ( 13146 PWs) bands (ev): -15.3058 -15.3058 -10.6557 -10.6557 -10.3765 -10.3765 -10.3430 -10.3430 -4.0572 -4.0572 -3.5147 -3.5147 -3.2223 -3.2223 -2.6189 -2.6189 -2.6026 -2.6026 -2.0153 -2.0153 -1.5161 -1.5161 -1.3244 -1.3244 0.1073 0.1073 0.2455 0.2455 0.3187 0.3187 1.3070 1.3070 1.6656 1.6656 1.7712 1.7712 1.8386 1.8386 1.8450 1.8450 1.9586 1.9586 5.0944 5.0944 9.3229 9.3229 9.6719 9.6719 10.2060 10.2060 k = 0.0000 0.4138-0.0000 ( 13142 PWs) bands (ev): -15.3056 -15.3056 -10.6521 -10.6521 -10.3778 -10.3778 -10.3429 -10.3429 -4.0569 -4.0569 -3.5266 -3.5266 -3.2227 -3.2227 -2.6181 -2.6181 -2.6012 -2.6012 -2.0295 -2.0295 -1.5176 -1.5176 -1.3245 -1.3245 0.1112 0.1112 0.2464 0.2464 0.3207 0.3207 1.2942 1.2942 1.6616 1.6616 1.7743 1.7743 1.8320 1.8320 1.8483 1.8483 1.9533 1.9533 5.1948 5.1948 9.3491 9.3491 9.7093 9.7093 10.3032 10.3033 k = 0.0000 0.4310-0.0000 ( 13134 PWs) bands (ev): -15.3054 -15.3054 -10.6490 -10.6490 -10.3788 -10.3788 -10.3428 -10.3428 -4.0567 -4.0567 -3.5365 -3.5365 -3.2230 -3.2230 -2.6175 -2.6175 -2.6000 -2.6000 -2.0411 -2.0411 -1.5187 -1.5187 -1.3246 -1.3246 0.1145 0.1145 0.2470 0.2470 0.3224 0.3224 1.2836 1.2836 1.6583 1.6583 1.7778 1.7778 1.8256 1.8256 1.8515 1.8515 1.9486 1.9486 5.2810 5.2810 9.3694 9.3694 9.7411 9.7411 10.3140 10.3140 k = 0.0000 0.4483-0.0000 ( 13130 PWs) bands (ev): -15.3053 -15.3053 -10.6465 -10.6465 -10.3797 -10.3797 -10.3427 -10.3427 -4.0565 -4.0565 -3.5445 -3.5445 -3.2233 -3.2233 -2.6170 -2.6170 -2.5991 -2.5991 -2.0501 -2.0501 -1.5196 -1.5196 -1.3247 -1.3247 0.1170 0.1170 0.2475 0.2475 0.3237 0.3237 1.2752 1.2752 1.6556 1.6556 1.7815 1.7815 1.8196 1.8196 1.8543 1.8543 1.9445 1.9445 5.3508 5.3508 9.3840 9.3840 9.7667 9.7667 10.3241 10.3241 k = 0.0000 0.4655-0.0000 ( 13126 PWs) bands (ev): -15.3052 -15.3052 -10.6448 -10.6448 -10.3803 -10.3803 -10.3427 -10.3427 -4.0564 -4.0564 -3.5502 -3.5502 -3.2235 -3.2235 -2.6166 -2.6166 -2.5984 -2.5984 -2.0565 -2.0565 -1.5203 -1.5203 -1.3248 -1.3248 0.1189 0.1189 0.2479 0.2479 0.3246 0.3246 1.2692 1.2692 1.6538 1.6538 1.7853 1.7853 1.8142 1.8142 1.8565 1.8565 1.9414 1.9414 5.4023 5.4023 9.3935 9.3935 9.7854 9.7854 10.2908 10.2908 k = 0.0000 0.4828-0.0000 ( 13110 PWs) bands (ev): -15.3051 -15.3051 -10.6437 -10.6437 -10.3807 -10.3807 -10.3427 -10.3427 -4.0563 -4.0563 -3.5537 -3.5537 -3.2236 -3.2236 -2.6164 -2.6164 -2.5980 -2.5980 -2.0603 -2.0603 -1.5207 -1.5207 -1.3248 -1.3248 0.1200 0.1200 0.2481 0.2481 0.3252 0.3252 1.2656 1.2656 1.6526 1.6526 1.7885 1.7885 1.8100 1.8100 1.8580 1.8580 1.9394 1.9394 5.4340 5.4340 9.3987 9.3987 9.7968 9.7968 10.2688 10.2688 k = 0.0000 0.5000-0.0000 ( 13062 PWs) bands (ev): -15.3051 -15.3051 -10.6433 -10.6433 -10.3808 -10.3808 -10.3427 -10.3427 -4.0563 -4.0563 -3.5549 -3.5549 -3.2237 -3.2237 -2.6163 -2.6163 -2.5978 -2.5978 -2.0615 -2.0615 -1.5208 -1.5208 -1.3248 -1.3248 0.1204 0.1204 0.2481 0.2481 0.3254 0.3254 1.2644 1.2644 1.6522 1.6522 1.7899 1.7899 1.8083 1.8083 1.8585 1.8585 1.9388 1.9388 5.4446 5.4446 9.4003 9.4003 9.8006 9.8006 10.2613 10.2613 k = 0.0000 0.5000-0.0000 ( 13062 PWs) bands (ev): -15.3051 -15.3051 -10.6433 -10.6433 -10.3808 -10.3808 -10.3427 -10.3427 -4.0563 -4.0563 -3.5549 -3.5549 -3.2237 -3.2237 -2.6163 -2.6163 -2.5978 -2.5978 -2.0615 -2.0615 -1.5208 -1.5208 -1.3248 -1.3248 0.1204 0.1204 0.2481 0.2481 0.3254 0.3254 1.2644 1.2644 1.6522 1.6522 1.7899 1.7899 1.8083 1.8083 1.8585 1.8585 1.9388 1.9388 5.4446 5.4446 9.4003 9.4003 9.8006 9.8006 10.2613 10.2613 k = 0.0172 0.5000-0.0000 ( 13114 PWs) bands (ev): -15.3051 -15.3051 -10.6430 -10.6430 -10.3809 -10.3809 -10.3427 -10.3427 -4.0563 -4.0563 -3.5550 -3.5550 -3.2243 -3.2243 -2.6164 -2.6164 -2.5979 -2.5979 -2.0617 -2.0617 -1.5212 -1.5212 -1.3277 -1.3277 0.0979 0.0979 0.2180 0.2180 0.3824 0.3824 1.2646 1.2646 1.6513 1.6513 1.7902 1.7902 1.8097 1.8097 1.8591 1.8591 1.9392 1.9392 5.4463 5.4463 9.4022 9.4022 9.8023 9.8023 10.2595 10.2595 k = 0.0345 0.5000-0.0000 ( 13120 PWs) bands (ev): -15.3051 -15.3051 -10.6419 -10.6419 -10.3809 -10.3809 -10.3429 -10.3429 -4.0564 -4.0564 -3.5553 -3.5553 -3.2262 -3.2262 -2.6168 -2.6168 -2.5981 -2.5981 -2.0623 -2.0623 -1.5221 -1.5221 -1.3363 -1.3363 0.0371 0.0371 0.1993 0.1993 0.4751 0.4751 1.2651 1.2651 1.6487 1.6487 1.7914 1.7914 1.8135 1.8135 1.8613 1.8613 1.9404 1.9404 5.4513 5.4513 9.4077 9.4077 9.8074 9.8074 10.2541 10.2541 k = 0.0517 0.5000-0.0000 ( 13130 PWs) bands (ev): -15.3050 -15.3050 -10.6401 -10.6401 -10.3810 -10.3810 -10.3431 -10.3431 -4.0566 -4.0566 -3.5559 -3.5559 -3.2293 -3.2293 -2.6173 -2.6173 -2.5983 -2.5983 -2.0633 -2.0633 -1.5238 -1.5238 -1.3505 -1.3505 -0.0373 -0.0373 0.1953 0.1953 0.5751 0.5751 1.2660 1.2660 1.6447 1.6447 1.7933 1.7933 1.8190 1.8190 1.8655 1.8655 1.9428 1.9428 5.4596 5.4596 9.4168 9.4168 9.8160 9.8160 10.2455 10.2455 k = 0.0690 0.5000-0.0000 ( 13126 PWs) bands (ev): -15.3049 -15.3049 -10.6376 -10.6376 -10.3812 -10.3812 -10.3435 -10.3435 -4.0568 -4.0568 -3.5568 -3.5568 -3.2337 -3.2337 -2.6181 -2.6181 -2.5987 -2.5987 -2.0647 -2.0647 -1.5261 -1.5261 -1.3704 -1.3704 -0.1116 -0.1116 0.1964 0.1964 0.6774 0.6774 1.2673 1.2673 1.6398 1.6398 1.7956 1.7956 1.8250 1.8250 1.8726 1.8726 1.9467 1.9467 5.4715 5.4715 9.4290 9.4290 9.8280 9.8280 10.2339 10.2339 k = 0.0862 0.5000-0.0000 ( 13112 PWs) bands (ev): -15.3048 -15.3048 -10.6345 -10.6345 -10.3814 -10.3814 -10.3440 -10.3440 -4.0571 -4.0571 -3.5578 -3.5578 -3.2393 -3.2393 -2.6191 -2.6191 -2.5990 -2.5990 -2.0664 -2.0664 -1.5291 -1.5291 -1.3955 -1.3955 -0.1814 -0.1814 0.1999 0.1999 0.7797 0.7797 1.2691 1.2691 1.6345 1.6345 1.7978 1.7978 1.8308 1.8308 1.8837 1.8837 1.9524 1.9524 5.4868 5.4868 9.4439 9.4439 9.8434 9.8434 10.2199 10.2199 k = 0.1034 0.5000-0.0000 ( 13110 PWs) bands (ev): -15.3046 -15.3046 -10.6307 -10.6307 -10.3816 -10.3816 -10.3446 -10.3446 -4.0574 -4.0574 -3.5591 -3.5591 -3.2461 -3.2461 -2.6205 -2.6205 -2.5993 -2.5993 -2.0685 -2.0685 -1.5329 -1.5329 -1.4254 -1.4254 -0.2454 -0.2454 0.2050 0.2050 0.8798 0.8798 1.2714 1.2714 1.6292 1.6292 1.7993 1.7993 1.8354 1.8354 1.8998 1.8998 1.9605 1.9605 5.5059 5.5059 9.4609 9.4609 9.8623 9.8623 10.2044 10.2044 k = 0.1207 0.5000-0.0000 ( 13116 PWs) bands (ev): -15.3044 -15.3044 -10.6262 -10.6262 -10.3819 -10.3819 -10.3453 -10.3453 -4.0578 -4.0578 -3.5607 -3.5607 -3.2541 -3.2541 -2.6222 -2.6222 -2.5995 -2.5995 -2.0709 -2.0709 -1.5380 -1.5380 -1.4592 -1.4592 -0.3029 -0.3029 0.2113 0.2113 0.9754 0.9754 1.2746 1.2746 1.6241 1.6241 1.7998 1.7998 1.8385 1.8385 1.9218 1.9218 1.9714 1.9714 5.5288 5.5288 9.4789 9.4789 9.8846 9.8846 10.1884 10.1884 k = 0.1379 0.5000-0.0000 ( 13114 PWs) bands (ev): -15.3042 -15.3042 -10.6212 -10.6212 -10.3821 -10.3821 -10.3462 -10.3462 -4.0582 -4.0582 -3.5625 -3.5625 -3.2632 -3.2632 -2.6241 -2.6241 -2.5997 -2.5997 -2.0736 -2.0736 -1.5459 -1.5459 -1.4947 -1.4947 -0.3539 -0.3539 0.2185 0.2185 1.0635 1.0635 1.2798 1.2798 1.6196 1.6196 1.7993 1.7993 1.8401 1.8401 1.9496 1.9496 1.9862 1.9862 5.5557 5.5557 9.4968 9.4968 9.9105 9.9105 10.1730 10.1730 k = 0.1552 0.5000-0.0000 ( 13114 PWs) bands (ev): -15.3040 -15.3040 -10.6157 -10.6157 -10.3825 -10.3825 -10.3472 -10.3472 -4.0587 -4.0587 -3.5646 -3.5646 -3.2733 -3.2733 -2.6264 -2.6264 -2.5997 -2.5997 -2.0766 -2.0766 -1.5637 -1.5637 -1.5239 -1.5239 -0.3986 -0.3986 0.2265 0.2265 1.1398 1.1398 1.2894 1.2894 1.6159 1.6159 1.7979 1.7979 1.8401 1.8401 1.9795 1.9795 2.0089 2.0089 5.5869 5.5869 9.5130 9.5130 9.9397 9.9397 10.1599 10.1599 k = 0.1724 0.5000-0.0000 ( 13106 PWs) bands (ev): -15.3038 -15.3038 -10.6096 -10.6096 -10.3828 -10.3828 -10.3483 -10.3483 -4.0592 -4.0592 -3.5670 -3.5670 -3.2844 -3.2844 -2.6288 -2.6288 -2.5996 -2.5996 -2.0798 -2.0798 -1.5989 -1.5989 -1.5383 -1.5383 -0.4375 -0.4375 0.2353 0.2353 1.1962 1.1962 1.3099 1.3099 1.6130 1.6130 1.7956 1.7956 1.8387 1.8387 2.0035 2.0035 2.0479 2.0479 5.6224 5.6224 9.5260 9.5260 9.9721 9.9721 10.1509 10.1509 k = 0.1897 0.5000-0.0000 ( 13114 PWs) bands (ev): -15.3036 -15.3036 -10.6031 -10.6031 -10.3832 -10.3832 -10.3496 -10.3496 -4.0597 -4.0597 -3.5697 -3.5697 -3.2963 -3.2963 -2.6315 -2.6315 -2.5994 -2.5994 -2.0833 -2.0833 -1.6425 -1.6425 -1.5462 -1.5462 -0.4711 -0.4711 0.2446 0.2446 1.2265 1.2265 1.3465 1.3465 1.6111 1.6111 1.7927 1.7927 1.8364 1.8364 2.0234 2.0234 2.1009 2.1009 5.6627 5.6627 9.5338 9.5338 10.0070 10.0070 10.1483 10.1483 k = 0.2069 0.5000-0.0000 ( 13112 PWs) bands (ev): -15.3033 -15.3033 -10.5962 -10.5962 -10.3836 -10.3836 -10.3510 -10.3510 -4.0603 -4.0603 -3.5727 -3.5727 -3.3090 -3.3090 -2.6344 -2.6344 -2.5991 -2.5991 -2.0869 -2.0869 -1.6883 -1.6883 -1.5525 -1.5525 -0.4999 -0.4999 0.2544 0.2544 1.2389 1.2389 1.3906 1.3906 1.6103 1.6103 1.7892 1.7892 1.8332 1.8332 2.0427 2.0427 2.1635 2.1635 5.7077 5.7077 9.5349 9.5349 10.0426 10.0426 10.1545 10.1545 k = 0.2241 0.5000-0.0000 ( 13118 PWs) bands (ev): -15.3031 -15.3031 -10.5889 -10.5889 -10.3840 -10.3840 -10.3525 -10.3525 -4.0608 -4.0608 -3.5761 -3.5761 -3.3223 -3.3223 -2.6374 -2.6374 -2.5987 -2.5987 -2.0907 -2.0907 -1.7346 -1.7346 -1.5583 -1.5583 -0.5247 -0.5247 0.2645 0.2645 1.2438 1.2438 1.4325 1.4325 1.6104 1.6104 1.7853 1.7853 1.8294 1.8294 2.0619 2.0619 2.2331 2.2331 5.7577 5.7577 9.5284 9.5284 10.0760 10.0760 10.1721 10.1721 k = 0.2414 0.5000-0.0000 ( 13110 PWs) bands (ev): -15.3028 -15.3028 -10.5814 -10.5814 -10.3845 -10.3845 -10.3542 -10.3542 -4.0614 -4.0614 -3.5798 -3.5798 -3.3359 -3.3359 -2.6404 -2.6404 -2.5982 -2.5982 -2.0946 -2.0946 -1.7801 -1.7801 -1.5639 -1.5639 -0.5459 -0.5459 0.2749 0.2749 1.2454 1.2454 1.4688 1.4688 1.6117 1.6117 1.7809 1.7809 1.8253 1.8253 2.0813 2.0813 2.3075 2.3075 5.8128 5.8128 9.5142 9.5142 10.1045 10.1045 10.2008 10.2008 k = 0.2586 0.5000-0.0000 ( 13118 PWs) bands (ev): -15.3025 -15.3025 -10.5736 -10.5736 -10.3849 -10.3849 -10.3561 -10.3561 -4.0619 -4.0619 -3.5840 -3.5840 -3.3498 -3.3498 -2.6434 -2.6434 -2.5976 -2.5976 -2.0986 -2.0986 -1.8242 -1.8242 -1.5694 -1.5694 -0.5641 -0.5641 0.2853 0.2853 1.2454 1.2454 1.4994 1.4994 1.6138 1.6138 1.7764 1.7764 1.8208 1.8208 2.1005 2.1005 2.3846 2.3846 5.8731 5.8731 9.4927 9.4927 10.1283 10.1283 10.2323 10.2323 k = 0.2759 0.5000-0.0000 ( 13130 PWs) bands (ev): -15.3023 -15.3023 -10.5657 -10.5657 -10.3854 -10.3854 -10.3581 -10.3581 -4.0625 -4.0625 -3.5885 -3.5885 -3.3636 -3.3636 -2.6465 -2.6465 -2.5969 -2.5969 -2.1027 -2.1027 -1.8662 -1.8662 -1.5747 -1.5747 -0.5796 -0.5796 0.2957 0.2957 1.2443 1.2443 1.5248 1.5248 1.6170 1.6170 1.7716 1.7716 1.8163 1.8163 2.1194 2.1194 2.4623 2.4623 5.9384 5.9384 9.4648 9.4648 10.1472 10.1472 10.2512 10.2512 k = 0.2931 0.5000-0.0000 ( 13118 PWs) bands (ev): -15.3020 -15.3020 -10.5576 -10.5576 -10.3859 -10.3859 -10.3603 -10.3603 -4.0630 -4.0630 -3.5935 -3.5935 -3.3771 -3.3771 -2.6494 -2.6494 -2.5963 -2.5963 -2.1069 -2.1069 -1.9056 -1.9056 -1.5798 -1.5798 -0.5930 -0.5930 0.3060 0.3060 1.2426 1.2426 1.5458 1.5458 1.6210 1.6210 1.7667 1.7667 1.8117 1.8117 2.1378 2.1378 2.5387 2.5387 6.0085 6.0085 9.4314 9.4314 10.1572 10.1572 10.2559 10.2559 k = 0.3103 0.5000-0.0000 ( 13138 PWs) bands (ev): -15.3018 -15.3018 -10.5496 -10.5496 -10.3864 -10.3864 -10.3625 -10.3625 -4.0636 -4.0636 -3.5989 -3.5989 -3.3900 -3.3900 -2.6523 -2.6523 -2.5955 -2.5955 -2.1113 -2.1113 -1.9420 -1.9420 -1.5847 -1.5847 -0.6044 -0.6044 0.3160 0.3160 1.2404 1.2404 1.5630 1.5630 1.6257 1.6257 1.7618 1.7618 1.8071 1.8071 2.1556 2.1556 2.6123 2.6123 6.0831 6.0831 9.3935 9.3935 10.1524 10.1524 10.2621 10.2621 k = 0.3276 0.5000-0.0000 ( 13130 PWs) bands (ev): -15.3015 -15.3015 -10.5417 -10.5417 -10.3870 -10.3870 -10.3649 -10.3649 -4.0640 -4.0640 -3.6047 -3.6047 -3.4023 -3.4023 -2.6550 -2.6550 -2.5948 -2.5948 -2.1159 -2.1159 -1.9751 -1.9751 -1.5894 -1.5894 -0.6141 -0.6141 0.3256 0.3256 1.2380 1.2380 1.5771 1.5771 1.6312 1.6312 1.7569 1.7569 1.8027 1.8027 2.1725 2.1725 2.6820 2.6820 6.1614 6.1614 9.3515 9.3515 10.1338 10.1338 10.2721 10.2721 k = 0.3448 0.5000-0.0000 ( 13126 PWs) bands (ev): -15.3013 -15.3013 -10.5339 -10.5339 -10.3876 -10.3876 -10.3673 -10.3673 -4.0645 -4.0645 -3.6107 -3.6107 -3.4135 -3.4135 -2.6575 -2.6575 -2.5941 -2.5941 -2.1208 -2.1208 -2.0046 -2.0046 -1.5938 -1.5938 -0.6224 -0.6224 0.3347 0.3347 1.2354 1.2354 1.5886 1.5886 1.6370 1.6370 1.7522 1.7522 1.7985 1.7985 2.1884 2.1884 2.7467 2.7467 6.2426 6.2426 9.3061 9.3061 10.1058 10.1058 10.2738 10.2738 k = 0.3621 0.5000-0.0000 ( 13136 PWs) bands (ev): -15.3011 -15.3011 -10.5264 -10.5264 -10.3882 -10.3882 -10.3697 -10.3697 -4.0649 -4.0649 -3.6170 -3.6170 -3.4237 -3.4237 -2.6598 -2.6598 -2.5933 -2.5933 -2.1262 -2.1262 -2.0302 -2.0302 -1.5978 -1.5978 -0.6295 -0.6295 0.3432 0.3432 1.2329 1.2329 1.5979 1.5979 1.6430 1.6430 1.7477 1.7477 1.7945 1.7945 2.2030 2.2030 2.8058 2.8058 6.3255 6.3255 9.2578 9.2578 10.0708 10.0708 10.2527 10.2527 k = 0.3793 0.5000-0.0000 ( 13138 PWs) bands (ev): -15.3009 -15.3009 -10.5193 -10.5193 -10.3890 -10.3890 -10.3721 -10.3721 -4.0652 -4.0652 -3.6232 -3.6232 -3.4327 -3.4327 -2.6619 -2.6619 -2.5926 -2.5926 -2.1323 -2.1323 -2.0515 -2.0515 -1.6014 -1.6014 -0.6355 -0.6355 0.3510 0.3510 1.2304 1.2304 1.6055 1.6055 1.6490 1.6490 1.7436 1.7436 1.7909 1.7909 2.2164 2.2164 2.8586 2.8586 6.4085 6.4085 9.2070 9.2070 10.0294 10.0294 10.2170 10.2170 k = 0.3966 0.5000-0.0000 ( 13144 PWs) bands (ev): -15.3007 -15.3007 -10.5126 -10.5126 -10.3898 -10.3898 -10.3743 -10.3743 -4.0656 -4.0656 -3.6293 -3.6293 -3.4405 -3.4405 -2.6637 -2.6637 -2.5920 -2.5920 -2.1391 -2.1391 -2.0685 -2.0685 -1.6047 -1.6047 -0.6404 -0.6404 0.3579 0.3579 1.2280 1.2280 1.6117 1.6117 1.6546 1.6546 1.7398 1.7398 1.7876 1.7876 2.2282 2.2282 2.9049 2.9049 6.4896 6.4896 9.1549 9.1549 9.9834 9.9834 10.1825 10.1825 k = 0.4138 0.5000-0.0000 ( 13136 PWs) bands (ev): -15.3006 -15.3006 -10.5066 -10.5066 -10.3908 -10.3908 -10.3762 -10.3762 -4.0658 -4.0658 -3.6349 -3.6349 -3.4469 -3.4469 -2.6653 -2.6653 -2.5914 -2.5914 -2.1466 -2.1466 -2.0812 -2.0812 -1.6075 -1.6075 -0.6445 -0.6445 0.3640 0.3640 1.2259 1.2259 1.6167 1.6167 1.6596 1.6596 1.7364 1.7364 1.7847 1.7847 2.2385 2.2385 2.9443 2.9443 6.5663 6.5663 9.1030 9.1030 9.9371 9.9371 10.1547 10.1547 k = 0.4310 0.5000-0.0000 ( 13134 PWs) bands (ev): -15.3004 -15.3004 -10.5013 -10.5013 -10.3918 -10.3918 -10.3778 -10.3778 -4.0660 -4.0660 -3.6399 -3.6399 -3.4522 -3.4522 -2.6666 -2.6666 -2.5909 -2.5909 -2.1541 -2.1541 -2.0901 -2.0901 -1.6098 -1.6098 -0.6477 -0.6477 0.3690 0.3690 1.2241 1.2241 1.6207 1.6207 1.6639 1.6639 1.7336 1.7336 1.7822 1.7822 2.2470 2.2470 2.9767 2.9767 6.6358 6.6358 9.0536 9.0536 9.8946 9.8946 10.1337 10.1337 k = 0.4483 0.5000-0.0000 ( 13140 PWs) bands (ev): -15.3003 -15.3003 -10.4970 -10.4970 -10.3928 -10.3928 -10.3791 -10.3791 -4.0662 -4.0662 -3.6440 -3.6440 -3.4562 -3.4562 -2.6676 -2.6676 -2.5905 -2.5905 -2.1609 -2.1609 -2.0962 -2.0962 -1.6116 -1.6116 -0.6501 -0.6501 0.3730 0.3730 1.2227 1.2227 1.6238 1.6238 1.6673 1.6673 1.7313 1.7313 1.7802 1.7802 2.2537 2.2537 3.0019 3.0019 6.6948 6.6948 9.0098 9.0098 9.8595 9.8595 10.1185 10.1185 k = 0.4655 0.5000-0.0000 ( 13160 PWs) bands (ev): -15.3003 -15.3003 -10.4937 -10.4937 -10.3937 -10.3937 -10.3799 -10.3799 -4.0663 -4.0663 -3.6471 -3.6471 -3.4590 -3.4590 -2.6684 -2.6684 -2.5902 -2.5902 -2.1663 -2.1663 -2.1000 -2.1000 -1.6129 -1.6129 -0.6518 -0.6518 0.3759 0.3759 1.2216 1.2216 1.6259 1.6259 1.6698 1.6698 1.7296 1.7296 1.7788 1.7788 2.2586 2.2586 3.0200 3.0200 6.7401 6.7401 8.9752 8.9752 9.8334 9.8334 10.1081 10.1081 k = 0.4828 0.5000-0.0000 ( 13184 PWs) bands (ev): -15.3002 -15.3002 -10.4917 -10.4917 -10.3943 -10.3943 -10.3804 -10.3804 -4.0664 -4.0664 -3.6490 -3.6490 -3.4607 -3.4607 -2.6688 -2.6688 -2.5900 -2.5900 -2.1696 -2.1696 -2.1021 -2.1021 -1.6137 -1.6137 -0.6529 -0.6529 0.3777 0.3777 1.2210 1.2210 1.6272 1.6272 1.6713 1.6713 1.7286 1.7286 1.7779 1.7779 2.2615 2.2615 3.0308 3.0308 6.7687 6.7687 8.9528 8.9528 9.8176 9.8176 10.1020 10.1020 k = 0.5000 0.5000-0.0000 ( 13176 PWs) bands (ev): -15.3002 -15.3002 -10.4910 -10.4910 -10.3946 -10.3946 -10.3806 -10.3806 -4.0664 -4.0664 -3.6497 -3.6497 -3.4612 -3.4612 -2.6690 -2.6690 -2.5900 -2.5900 -2.1708 -2.1708 -2.1028 -2.1028 -1.6140 -1.6140 -0.6532 -0.6532 0.3783 0.3783 1.2207 1.2207 1.6277 1.6277 1.6719 1.6719 1.7283 1.7283 1.7776 1.7776 2.2625 2.2625 3.0344 3.0344 6.7785 6.7785 8.9450 8.9450 9.8122 9.8122 10.1000 10.1000 k = 0.5000 0.5000-0.0000 ( 13176 PWs) bands (ev): -15.3002 -15.3002 -10.4910 -10.4910 -10.3946 -10.3946 -10.3806 -10.3806 -4.0664 -4.0664 -3.6497 -3.6497 -3.4612 -3.4612 -2.6690 -2.6690 -2.5900 -2.5900 -2.1708 -2.1708 -2.1028 -2.1028 -1.6140 -1.6140 -0.6532 -0.6532 0.3783 0.3783 1.2207 1.2207 1.6277 1.6277 1.6719 1.6719 1.7283 1.7283 1.7776 1.7776 2.2625 2.2625 3.0344 3.0344 6.7785 6.7785 8.9450 8.9450 9.8122 9.8122 10.1000 10.1000 k = 0.4878 0.4878-0.0000 ( 13188 PWs) bands (ev): -15.3002 -15.3002 -10.4917 -10.4917 -10.3943 -10.3943 -10.3804 -10.3804 -4.0664 -4.0664 -3.6490 -3.6490 -3.4607 -3.4607 -2.6688 -2.6688 -2.5900 -2.5900 -2.1696 -2.1696 -2.1021 -2.1021 -1.6137 -1.6137 -0.6529 -0.6529 0.3777 0.3777 1.2210 1.2210 1.6272 1.6272 1.6713 1.6713 1.7286 1.7286 1.7779 1.7779 2.2615 2.2615 3.0308 3.0308 6.7686 6.7686 8.9528 8.9528 9.8175 9.8175 10.1020 10.1020 k = 0.4756 0.4756-0.0000 ( 13164 PWs) bands (ev): -15.3003 -15.3003 -10.4937 -10.4937 -10.3937 -10.3937 -10.3799 -10.3799 -4.0663 -4.0663 -3.6471 -3.6471 -3.4590 -3.4590 -2.6684 -2.6684 -2.5902 -2.5902 -2.1661 -2.1661 -2.1001 -2.1001 -1.6129 -1.6129 -0.6518 -0.6518 0.3759 0.3759 1.2216 1.2216 1.6259 1.6259 1.6698 1.6698 1.7296 1.7296 1.7788 1.7788 2.2586 2.2586 3.0200 3.0200 6.7397 6.7397 8.9758 8.9758 9.8332 9.8332 10.1077 10.1077 k = 0.4634 0.4634-0.0000 ( 13148 PWs) bands (ev): -15.3003 -15.3003 -10.4970 -10.4970 -10.3928 -10.3928 -10.3791 -10.3791 -4.0662 -4.0662 -3.6438 -3.6438 -3.4563 -3.4563 -2.6676 -2.6676 -2.5905 -2.5905 -2.1603 -2.1603 -2.0968 -2.0968 -1.6116 -1.6116 -0.6501 -0.6501 0.3730 0.3730 1.2227 1.2227 1.6238 1.6238 1.6673 1.6673 1.7312 1.7312 1.7803 1.7803 2.2536 2.2536 3.0023 3.0023 6.6927 6.6927 9.0130 9.0130 9.8581 9.8581 10.1166 10.1166 k = 0.4512 0.4512-0.0000 ( 13132 PWs) bands (ev): -15.3004 -15.3004 -10.5014 -10.5014 -10.3916 -10.3916 -10.3780 -10.3780 -4.0661 -4.0661 -3.6393 -3.6393 -3.4525 -3.4525 -2.6666 -2.6666 -2.5909 -2.5909 -2.1522 -2.1522 -2.0921 -2.0921 -1.6098 -1.6098 -0.6477 -0.6477 0.3690 0.3690 1.2242 1.2242 1.6209 1.6209 1.6639 1.6639 1.7333 1.7333 1.7825 1.7825 2.2467 2.2467 2.9780 2.9780 6.6297 6.6297 9.0628 9.0628 9.8905 9.8905 10.1277 10.1277 k = 0.4390 0.4390-0.0000 ( 13140 PWs) bands (ev): -15.3006 -15.3006 -10.5068 -10.5068 -10.3903 -10.3903 -10.3766 -10.3766 -4.0659 -4.0659 -3.6336 -3.6336 -3.4477 -3.4477 -2.6654 -2.6654 -2.5914 -2.5914 -2.1418 -2.1418 -2.0861 -2.0861 -1.6074 -1.6074 -0.6446 -0.6446 0.3640 0.3640 1.2261 1.2261 1.6173 1.6173 1.6597 1.6597 1.7357 1.7357 1.7853 1.7853 2.2378 2.2378 2.9476 2.9476 6.5526 6.5526 9.1236 9.1236 9.9280 9.9280 10.1397 10.1397 k = 0.4268 0.4268-0.0000 ( 13142 PWs) bands (ev): -15.3007 -15.3007 -10.5131 -10.5131 -10.3889 -10.3889 -10.3749 -10.3749 -4.0656 -4.0656 -3.6266 -3.6266 -3.4420 -3.4420 -2.6640 -2.6640 -2.5920 -2.5920 -2.1291 -2.1291 -2.0788 -2.0788 -1.6046 -1.6046 -0.6408 -0.6408 0.3580 0.3580 1.2284 1.2284 1.6129 1.6129 1.6547 1.6547 1.7384 1.7384 1.7889 1.7889 2.2270 2.2270 2.9116 2.9116 6.4636 6.4636 9.1936 9.1936 9.9666 9.9666 10.1506 10.1506 k = 0.4146 0.4146-0.0000 ( 13122 PWs) bands (ev): -15.3009 -15.3009 -10.5200 -10.5200 -10.3876 -10.3876 -10.3730 -10.3730 -4.0653 -4.0653 -3.6185 -3.6185 -3.4354 -3.4354 -2.6623 -2.6623 -2.5926 -2.5926 -2.1142 -2.1142 -2.0703 -2.0703 -1.6014 -1.6014 -0.6362 -0.6362 0.3511 0.3511 1.2311 1.2311 1.6081 1.6081 1.6488 1.6488 1.7412 1.7412 1.7932 1.7932 2.2140 2.2140 2.8707 2.8707 6.3646 6.3646 9.2710 9.2710 10.0015 10.0015 10.1586 10.1586 k = 0.4024 0.4024-0.0000 ( 13114 PWs) bands (ev): -15.3011 -15.3011 -10.5276 -10.5276 -10.3862 -10.3862 -10.3710 -10.3710 -4.0650 -4.0650 -3.6093 -3.6093 -3.4281 -3.4281 -2.6605 -2.6605 -2.5933 -2.5933 -2.0971 -2.0971 -2.0604 -2.0604 -1.5977 -1.5977 -0.6309 -0.6309 0.3434 0.3434 1.2342 1.2342 1.6027 1.6027 1.6422 1.6422 1.7440 1.7440 1.7983 1.7983 2.1991 2.1991 2.8257 2.8257 6.2573 6.2573 9.3540 9.3540 10.0270 10.0270 10.1606 10.1606 k = 0.3902 0.3902-0.0000 ( 13102 PWs) bands (ev): -15.3013 -15.3013 -10.5357 -10.5357 -10.3849 -10.3849 -10.3690 -10.3690 -4.0647 -4.0647 -3.5990 -3.5990 -3.4201 -3.4201 -2.6586 -2.6586 -2.5941 -2.5941 -2.0778 -2.0778 -2.0493 -2.0493 -1.5937 -1.5937 -0.6247 -0.6247 0.3350 0.3350 1.2377 1.2377 1.5969 1.5969 1.6348 1.6348 1.7467 1.7467 1.8042 1.8042 2.1821 2.1821 2.7774 2.7774 6.1432 6.1432 9.4408 9.4408 10.0389 10.0389 10.1529 10.1529 k = 0.3780 0.3780-0.0000 ( 13104 PWs) bands (ev): -15.3016 -15.3016 -10.5442 -10.5442 -10.3835 -10.3835 -10.3670 -10.3670 -4.0643 -4.0643 -3.5878 -3.5878 -3.4114 -3.4114 -2.6566 -2.6566 -2.5948 -2.5948 -2.0565 -2.0565 -2.0369 -2.0369 -1.5893 -1.5893 -0.6176 -0.6176 0.3261 0.3261 1.2415 1.2415 1.5905 1.5905 1.6267 1.6267 1.7493 1.7493 1.8107 1.8107 2.1630 2.1630 2.7268 2.7268 6.0235 6.0235 9.5288 9.5288 10.0374 10.0374 10.1327 10.1327 k = 0.3659 0.3659-0.0000 ( 13094 PWs) bands (ev): -15.3019 -15.3019 -10.5531 -10.5531 -10.3821 -10.3821 -10.3650 -10.3650 -4.0640 -4.0640 -3.5756 -3.5756 -3.4023 -3.4023 -2.6546 -2.6546 -2.5956 -2.5956 -2.0334 -2.0334 -2.0230 -2.0230 -1.5846 -1.5846 -0.6097 -0.6097 0.3166 0.3166 1.2457 1.2457 1.5830 1.5830 1.6183 1.6183 1.7518 1.7518 1.8178 1.8178 2.1420 2.1420 2.6749 2.6749 5.8994 5.8994 9.6137 9.6137 10.0258 10.0258 10.1014 10.1014 k = 0.3537 0.3537-0.0000 ( 13082 PWs) bands (ev): -15.3022 -15.3022 -10.5622 -10.5622 -10.3807 -10.3807 -10.3632 -10.3632 -4.0636 -4.0636 -3.5625 -3.5625 -3.3928 -3.3928 -2.6526 -2.6526 -2.5964 -2.5964 -2.0108 -2.0108 -2.0054 -2.0054 -1.5796 -1.5796 -0.6008 -0.6008 0.3067 0.3067 1.2504 1.2504 1.5733 1.5733 1.6105 1.6105 1.7542 1.7542 1.8255 1.8255 2.1190 2.1190 2.6227 2.6227 5.7716 5.7716 9.6885 9.6885 10.0063 10.0063 10.0678 10.0678 k = 0.3415 0.3415-0.0000 ( 13095 PWs) bands (ev): -15.3025 -15.3025 -10.5716 -10.5716 -10.3792 -10.3792 -10.3614 -10.3614 -4.0632 -4.0632 -3.5487 -3.5487 -3.3830 -3.3830 -2.6507 -2.6507 -2.5973 -2.5973 -1.9936 -1.9936 -1.9795 -1.9795 -1.5744 -1.5744 -0.5908 -0.5908 0.2965 0.2965 1.2554 1.2554 1.5602 1.5602 1.6042 1.6042 1.7565 1.7565 1.8336 1.8336 2.0943 2.0943 2.5711 2.5711 5.6409 5.6409 9.7404 9.7404 9.9700 9.9700 10.0554 10.0554 k = 0.3293 0.3293-0.0000 ( 13099 PWs) bands (ev): -15.3029 -15.3029 -10.5811 -10.5811 -10.3777 -10.3777 -10.3598 -10.3598 -4.0629 -4.0629 -3.5341 -3.5341 -3.3730 -3.3730 -2.6489 -2.6489 -2.5981 -2.5981 -1.9763 -1.9763 -1.9507 -1.9507 -1.5690 -1.5690 -0.5797 -0.5797 0.2862 0.2862 1.2608 1.2608 1.5426 1.5426 1.6002 1.6002 1.7586 1.7586 1.8420 1.8420 2.0683 2.0683 2.5211 2.5211 5.5080 5.5080 9.7578 9.7578 9.9156 9.9156 10.0751 10.0751 k = 0.3171 0.3171-0.0000 ( 13093 PWs) bands (ev): -15.3032 -15.3032 -10.5907 -10.5907 -10.3762 -10.3762 -10.3583 -10.3583 -4.0626 -4.0626 -3.5190 -3.5190 -3.3628 -3.3628 -2.6472 -2.6472 -2.5990 -2.5990 -1.9580 -1.9580 -1.9201 -1.9201 -1.5635 -1.5635 -0.5674 -0.5674 0.2757 0.2757 1.2665 1.2665 1.5202 1.5202 1.5983 1.5983 1.7607 1.7607 1.8505 1.8505 2.0414 2.0414 2.4734 2.4734 5.3734 5.3734 9.7435 9.7435 9.8530 9.8530 10.0995 10.0995 k = 0.3049 0.3049-0.0000 ( 13105 PWs) bands (ev): -15.3036 -15.3036 -10.6004 -10.6004 -10.3746 -10.3746 -10.3569 -10.3569 -4.0623 -4.0623 -3.5033 -3.5033 -3.3527 -3.3527 -2.6456 -2.6456 -2.5999 -2.5999 -1.9386 -1.9386 -1.8882 -1.8882 -1.5579 -1.5579 -0.5539 -0.5539 0.2653 0.2653 1.2722 1.2722 1.4929 1.4929 1.5984 1.5984 1.7627 1.7627 1.8592 1.8592 2.0146 2.0146 2.4286 2.4286 5.2375 5.2375 9.7083 9.7083 9.7879 9.7879 10.0825 10.0825 k = 0.2927 0.2927-0.0000 ( 13107 PWs) bands (ev): -15.3040 -15.3040 -10.6102 -10.6102 -10.3730 -10.3730 -10.3557 -10.3557 -4.0621 -4.0621 -3.4872 -3.4872 -3.3426 -3.3426 -2.6442 -2.6442 -2.6009 -2.6009 -1.9181 -1.9181 -1.8550 -1.8550 -1.5522 -1.5522 -0.5389 -0.5389 0.2549 0.2549 1.2773 1.2773 1.4614 1.4614 1.6001 1.6001 1.7646 1.7646 1.8680 1.8680 1.9885 1.9885 2.3870 2.3870 5.1008 5.1008 9.6586 9.6586 9.7243 9.7243 10.0209 10.0209 k = 0.2805 0.2805-0.0000 ( 13095 PWs) bands (ev): -15.3044 -15.3044 -10.6198 -10.6198 -10.3714 -10.3714 -10.3545 -10.3545 -4.0619 -4.0619 -3.4707 -3.4707 -3.3326 -3.3326 -2.6431 -2.6431 -2.6020 -2.6020 -1.8964 -1.8964 -1.8209 -1.8209 -1.5466 -1.5466 -0.5224 -0.5224 0.2447 0.2447 1.2796 1.2796 1.4275 1.4275 1.6034 1.6034 1.7664 1.7664 1.8766 1.8766 1.9639 1.9639 2.3488 2.3488 4.9635 4.9635 9.5971 9.5971 9.6651 9.6651 9.9423 9.9423 k = 0.2683 0.2683-0.0000 ( 13105 PWs) bands (ev): -15.3049 -15.3049 -10.6295 -10.6295 -10.3697 -10.3697 -10.3535 -10.3535 -4.0618 -4.0618 -3.4540 -3.4540 -3.3228 -3.3228 -2.6421 -2.6421 -2.6032 -2.6032 -1.8737 -1.8737 -1.7860 -1.7860 -1.5409 -1.5409 -0.5042 -0.5042 0.2347 0.2347 1.2740 1.2740 1.3967 1.3967 1.6081 1.6081 1.7682 1.7682 1.8851 1.8851 1.9415 1.9415 2.3137 2.3137 4.8261 4.8261 9.5274 9.5274 9.6097 9.6097 9.8588 9.8588 k = 0.2561 0.2561-0.0000 ( 13105 PWs) bands (ev): -15.3053 -15.3053 -10.6390 -10.6390 -10.3681 -10.3681 -10.3526 -10.3526 -4.0617 -4.0617 -3.4371 -3.4371 -3.3133 -3.3133 -2.6413 -2.6413 -2.6045 -2.6045 -1.8499 -1.8499 -1.7508 -1.7508 -1.5354 -1.5354 -0.4844 -0.4844 0.2250 0.2250 1.2513 1.2513 1.3788 1.3788 1.6141 1.6141 1.7699 1.7699 1.8933 1.8933 1.9216 1.9216 2.2818 2.2818 4.6888 4.6888 9.4536 9.4536 9.5560 9.5560 9.7746 9.7746 k = 0.2439 0.2439-0.0000 ( 13121 PWs) bands (ev): -15.3057 -15.3057 -10.6483 -10.6483 -10.3665 -10.3665 -10.3518 -10.3518 -4.0617 -4.0617 -3.4202 -3.4202 -3.3040 -3.3040 -2.6407 -2.6407 -2.6059 -2.6059 -1.8249 -1.8249 -1.7154 -1.7154 -1.5300 -1.5300 -0.4626 -0.4626 0.2156 0.2156 1.2087 1.2087 1.3772 1.3772 1.6212 1.6212 1.7715 1.7715 1.9013 1.9013 1.9044 1.9044 2.2527 2.2527 4.5519 4.5519 9.3778 9.3778 9.5028 9.5028 9.6915 9.6915 k = 0.2317 0.2317-0.0000 ( 13131 PWs) bands (ev): -15.3062 -15.3062 -10.6574 -10.6574 -10.3648 -10.3648 -10.3511 -10.3511 -4.0618 -4.0618 -3.4034 -3.4034 -3.2951 -3.2951 -2.6403 -2.6403 -2.6075 -2.6075 -1.7989 -1.7989 -1.6802 -1.6802 -1.5247 -1.5247 -0.4390 -0.4390 0.2067 0.2067 1.1530 1.1530 1.3861 1.3861 1.6294 1.6294 1.7731 1.7731 1.8897 1.8897 1.9089 1.9089 2.2261 2.2261 4.4157 4.4157 9.3016 9.3016 9.4499 9.4499 9.6103 9.6103 k = 0.2195 0.2195-0.0000 ( 13159 PWs) bands (ev): -15.3066 -15.3066 -10.6664 -10.6664 -10.3632 -10.3632 -10.3505 -10.3505 -4.0620 -4.0620 -3.3867 -3.3867 -3.2865 -3.2865 -2.6401 -2.6401 -2.6093 -2.6093 -1.7719 -1.7719 -1.6455 -1.6455 -1.5196 -1.5196 -0.4134 -0.4134 0.1982 0.1982 1.0900 1.0900 1.4007 1.4007 1.6384 1.6384 1.7745 1.7745 1.8773 1.8773 1.9160 1.9160 2.2019 2.2019 4.2804 4.2804 9.2255 9.2255 9.3972 9.3972 9.5317 9.5317 k = 0.2073 0.2073-0.0000 ( 13167 PWs) bands (ev): -15.3071 -15.3071 -10.6750 -10.6750 -10.3616 -10.3616 -10.3499 -10.3499 -4.0622 -4.0622 -3.3703 -3.3703 -3.2784 -3.2784 -2.6400 -2.6400 -2.6113 -2.6113 -1.7438 -1.7438 -1.6116 -1.6116 -1.5147 -1.5147 -0.3858 -0.3858 0.1902 0.1902 1.0226 1.0226 1.4192 1.4192 1.6482 1.6482 1.7759 1.7759 1.8670 1.8670 1.9227 1.9227 2.1798 2.1798 4.1463 4.1463 9.1503 9.1503 9.3450 9.3450 9.4560 9.4560 k = 0.1951 0.1951-0.0000 ( 13159 PWs) bands (ev): -15.3075 -15.3075 -10.6833 -10.6833 -10.3600 -10.3600 -10.3494 -10.3494 -4.0625 -4.0625 -3.3542 -3.3542 -3.2706 -3.2706 -2.6401 -2.6401 -2.6135 -2.6135 -1.7148 -1.7148 -1.5788 -1.5788 -1.5100 -1.5100 -0.3563 -0.3563 0.1828 0.1828 0.9527 0.9527 1.4405 1.4405 1.6585 1.6585 1.7771 1.7771 1.8584 1.8584 1.9289 1.9289 2.1599 2.1599 4.0136 4.0136 9.0763 9.0763 9.2933 9.2933 9.3834 9.3834 k = 0.1829 0.1829-0.0000 ( 13155 PWs) bands (ev): -15.3079 -15.3079 -10.6913 -10.6913 -10.3585 -10.3585 -10.3489 -10.3489 -4.0628 -4.0628 -3.3385 -3.3385 -3.2633 -3.2633 -2.6402 -2.6402 -2.6158 -2.6158 -1.6849 -1.6849 -1.5474 -1.5474 -1.5056 -1.5056 -0.3251 -0.3251 0.1760 0.1760 0.8815 0.8815 1.4644 1.4644 1.6692 1.6692 1.7782 1.7782 1.8513 1.8513 1.9344 1.9344 2.1419 2.1419 3.8825 3.8825 9.0039 9.0039 9.2424 9.2424 9.3143 9.3143 k = 0.1707 0.1707-0.0000 ( 13151 PWs) bands (ev): -15.3083 -15.3083 -10.6990 -10.6990 -10.3570 -10.3570 -10.3485 -10.3485 -4.0633 -4.0633 -3.3235 -3.3235 -3.2564 -3.2564 -2.6405 -2.6405 -2.6182 -2.6182 -1.6542 -1.6542 -1.5176 -1.5176 -1.5014 -1.5014 -0.2923 -0.2923 0.1699 0.1699 0.8099 0.8099 1.4905 1.4905 1.6802 1.6802 1.7791 1.7791 1.8455 1.8455 1.9394 1.9394 2.1258 2.1258 3.7534 3.7534 8.9337 8.9337 9.1926 9.1926 9.2489 9.2489 k = 0.1585 0.1585-0.0000 ( 13155 PWs) bands (ev): -15.3087 -15.3087 -10.7062 -10.7062 -10.3556 -10.3556 -10.3481 -10.3481 -4.0637 -4.0637 -3.3090 -3.3090 -3.2500 -3.2500 -2.6408 -2.6408 -2.6208 -2.6208 -1.6229 -1.6229 -1.4975 -1.4975 -1.4897 -1.4897 -0.2583 -0.2583 0.1645 0.1645 0.7388 0.7388 1.5187 1.5187 1.6912 1.6912 1.7798 1.7798 1.8408 1.8408 1.9437 1.9437 2.1117 2.1117 3.6266 3.6266 8.8659 8.8659 9.1442 9.1442 9.1872 9.1872 k = 0.1463 0.1463-0.0000 ( 13149 PWs) bands (ev): -15.3091 -15.3091 -10.7130 -10.7130 -10.3543 -10.3543 -10.3478 -10.3478 -4.0642 -4.0642 -3.2953 -3.2953 -3.2441 -3.2441 -2.6412 -2.6412 -2.6234 -2.6234 -1.5912 -1.5912 -1.4938 -1.4938 -1.4638 -1.4638 -0.2236 -0.2236 0.1600 0.1600 0.6691 0.6691 1.5489 1.5489 1.7022 1.7022 1.7803 1.7803 1.8371 1.8371 1.9474 1.9474 2.0994 2.0994 3.5022 3.5022 8.8009 8.8009 9.0975 9.0975 9.1296 9.1296 k = 0.1341 0.1341-0.0000 ( 13149 PWs) bands (ev): -15.3095 -15.3095 -10.7194 -10.7194 -10.3530 -10.3530 -10.3475 -10.3475 -4.0647 -4.0647 -3.2824 -3.2824 -3.2386 -3.2386 -2.6416 -2.6416 -2.6261 -2.6261 -1.5592 -1.5592 -1.4904 -1.4904 -1.4399 -1.4399 -0.1889 -0.1889 0.1564 0.1564 0.6015 0.6015 1.5810 1.5810 1.7129 1.7129 1.7807 1.7807 1.8342 1.8342 1.9504 1.9504 2.0889 2.0889 3.3807 3.3807 8.7391 8.7391 9.0527 9.0527 9.0760 9.0760 k = 0.1220 0.1220-0.0000 ( 13155 PWs) bands (ev): -15.3098 -15.3098 -10.7253 -10.7253 -10.3518 -10.3518 -10.3472 -10.3472 -4.0653 -4.0653 -3.2703 -3.2703 -3.2336 -3.2336 -2.6420 -2.6420 -2.6288 -2.6288 -1.5273 -1.5273 -1.4873 -1.4873 -1.4182 -1.4182 -0.1551 -0.1551 0.1541 0.1541 0.5368 0.5368 1.6147 1.6147 1.7232 1.7232 1.7809 1.7809 1.8321 1.8321 1.9531 1.9531 2.0802 2.0802 3.2624 3.2624 8.6809 8.6809 9.0104 9.0104 9.0267 9.0267 k = 0.1098 0.1098-0.0000 ( 13163 PWs) bands (ev): -15.3102 -15.3102 -10.7307 -10.7307 -10.3508 -10.3508 -10.3469 -10.3469 -4.0658 -4.0658 -3.2592 -3.2592 -3.2291 -3.2291 -2.6425 -2.6425 -2.6314 -2.6314 -1.4961 -1.4961 -1.4842 -1.4842 -1.3988 -1.3988 -0.1233 -0.1233 0.1533 0.1533 0.4758 0.4758 1.6500 1.6500 1.7329 1.7329 1.7809 1.7809 1.8307 1.8307 1.9554 1.9554 2.0731 2.0731 3.1477 3.1477 8.6267 8.6267 8.9707 8.9707 8.9817 8.9817 k = 0.0976 0.0976-0.0000 ( 13177 PWs) bands (ev): -15.3105 -15.3105 -10.7356 -10.7356 -10.3498 -10.3498 -10.3467 -10.3467 -4.0663 -4.0663 -3.2491 -3.2491 -3.2250 -3.2250 -2.6429 -2.6429 -2.6339 -2.6339 -1.4825 -1.4825 -1.4645 -1.4645 -1.3815 -1.3815 -0.0949 -0.0949 0.1545 0.1545 0.4194 0.4194 1.6862 1.6862 1.7420 1.7420 1.7809 1.7809 1.8298 1.8298 1.9579 1.9579 2.0675 2.0675 3.0371 3.0371 8.5769 8.5769 8.9341 8.9341 8.9412 8.9412 k = 0.0854 0.0854-0.0000 ( 13157 PWs) bands (ev): -15.3107 -15.3107 -10.7399 -10.7399 -10.3489 -10.3489 -10.3465 -10.3465 -4.0668 -4.0668 -3.2401 -3.2401 -3.2214 -3.2214 -2.6433 -2.6433 -2.6363 -2.6363 -1.4801 -1.4801 -1.4353 -1.4353 -1.3665 -1.3665 -0.0711 -0.0711 0.1581 0.1581 0.3686 0.3686 1.7226 1.7226 1.7503 1.7503 1.7812 1.7812 1.8296 1.8296 1.9610 1.9610 2.0633 2.0633 2.9311 2.9311 8.5319 8.5319 8.9009 8.9009 8.9053 8.9053 k = 0.0732 0.0732-0.0000 ( 13159 PWs) bands (ev): -15.3110 -15.3110 -10.7437 -10.7437 -10.3481 -10.3481 -10.3463 -10.3463 -4.0673 -4.0673 -3.2322 -3.2322 -3.2183 -3.2183 -2.6437 -2.6437 -2.6384 -2.6384 -1.4782 -1.4782 -1.4078 -1.4078 -1.3536 -1.3536 -0.0533 -0.0533 0.1643 0.1643 0.3241 0.3241 1.7531 1.7531 1.7608 1.7608 1.7839 1.7839 1.8298 1.8298 1.9657 1.9657 2.0601 2.0601 2.8304 2.8304 8.4920 8.4920 8.8715 8.8715 8.8739 8.8739 k = 0.0610 0.0610-0.0000 ( 13151 PWs) bands (ev): -15.3112 -15.3112 -10.7470 -10.7470 -10.3474 -10.3474 -10.3462 -10.3462 -4.0677 -4.0677 -3.2254 -3.2254 -3.2157 -3.2157 -2.6441 -2.6441 -2.6403 -2.6403 -1.4766 -1.4766 -1.3828 -1.3828 -1.3428 -1.3428 -0.0420 -0.0420 0.1728 0.1728 0.2868 0.2868 1.7619 1.7619 1.7739 1.7739 1.8028 1.8028 1.8303 1.8303 1.9734 1.9734 2.0578 2.0578 2.7361 2.7361 8.4576 8.4576 8.8460 8.8460 8.8473 8.8473 k = 0.0488 0.0488-0.0000 ( 13149 PWs) bands (ev): -15.3113 -15.3113 -10.7497 -10.7497 -10.3469 -10.3469 -10.3461 -10.3461 -4.0680 -4.0680 -3.2198 -3.2198 -3.2136 -3.2136 -2.6444 -2.6444 -2.6419 -2.6419 -1.4753 -1.4753 -1.3609 -1.3609 -1.3340 -1.3340 -0.0367 -0.0367 0.1828 0.1828 0.2571 0.2571 1.7670 1.7670 1.7756 1.7756 1.8296 1.8296 1.8330 1.8330 1.9857 1.9857 2.0562 2.0562 2.6495 2.6495 8.4289 8.4289 8.8248 8.8248 8.8254 8.8254 k = 0.0366 0.0366-0.0000 ( 13159 PWs) bands (ev): -15.3115 -15.3115 -10.7518 -10.7518 -10.3464 -10.3464 -10.3460 -10.3460 -4.0683 -4.0683 -3.2154 -3.2154 -3.2119 -3.2119 -2.6446 -2.6446 -2.6432 -2.6432 -1.4742 -1.4742 -1.3430 -1.3430 -1.3272 -1.3272 -0.0359 -0.0359 0.1927 0.1927 0.2350 0.2350 1.7707 1.7707 1.7757 1.7757 1.8316 1.8316 1.8551 1.8551 2.0040 2.0040 2.0551 2.0551 2.5728 2.5728 8.4064 8.4064 8.8081 8.8081 8.8083 8.8083 k = 0.0244 0.0244-0.0000 ( 13175 PWs) bands (ev): -15.3116 -15.3116 -10.7532 -10.7532 -10.3461 -10.3461 -10.3459 -10.3459 -4.0685 -4.0685 -3.2123 -3.2123 -3.2107 -3.2107 -2.6448 -2.6448 -2.6441 -2.6441 -1.4735 -1.4735 -1.3297 -1.3297 -1.3225 -1.3225 -0.0374 -0.0374 0.2011 0.2011 0.2200 0.2200 1.7733 1.7733 1.7755 1.7755 1.8324 1.8324 1.8706 1.8706 2.0263 2.0263 2.0544 2.0544 2.5099 2.5099 8.3901 8.3901 8.7960 8.7960 8.7961 8.7961 k = 0.0122 0.0122-0.0000 ( 13177 PWs) bands (ev): -15.3116 -15.3116 -10.7541 -10.7541 -10.3459 -10.3459 -10.3459 -10.3459 -4.0686 -4.0686 -3.2104 -3.2104 -3.2100 -3.2100 -2.6449 -2.6449 -2.6447 -2.6447 -1.4731 -1.4731 -1.3214 -1.3214 -1.3196 -1.3196 -0.0393 -0.0393 0.2066 0.2066 0.2113 0.2113 1.7748 1.7748 1.7753 1.7753 1.8329 1.8329 1.8788 1.8788 2.0459 2.0459 2.0541 2.0541 2.4668 2.4668 8.3803 8.3803 8.7888 8.7888 8.7888 8.7888 k = 0.0000 0.0000 0.0000 ( 13205 PWs) bands (ev): -15.3116 -15.3116 -10.7544 -10.7544 -10.3459 -10.3459 -10.3459 -10.3459 -4.0687 -4.0687 -3.2098 -3.2098 -3.2098 -3.2098 -2.6449 -2.6449 -2.6449 -2.6449 -1.4729 -1.4729 -1.3186 -1.3186 -1.3186 -1.3186 -0.0401 -0.0401 0.2085 0.2085 0.2085 0.2085 1.7753 1.7753 1.7753 1.7753 1.8331 1.8331 1.8814 1.8814 2.0539 2.0539 2.0539 2.0539 2.4512 2.4512 8.3770 8.3770 8.7863 8.7863 8.7863 8.7863 k = 0.0000 0.0000 0.0000 ( 13205 PWs) bands (ev): -15.3116 -15.3116 -10.7544 -10.7544 -10.3459 -10.3459 -10.3459 -10.3459 -4.0687 -4.0687 -3.2098 -3.2098 -3.2098 -3.2098 -2.6449 -2.6449 -2.6449 -2.6449 -1.4729 -1.4729 -1.3186 -1.3186 -1.3186 -1.3186 -0.0401 -0.0401 0.2085 0.2085 0.2085 0.2085 1.7753 1.7753 1.7753 1.7753 1.8331 1.8331 1.8814 1.8814 2.0539 2.0539 2.0539 2.0539 2.4512 2.4512 8.3770 8.3770 8.7863 8.7863 8.7863 8.7863 k = 0.0098 0.0098 0.0098 ( 13175 PWs) bands (ev): -15.3116 -15.3116 -10.7542 -10.7542 -10.3459 -10.3459 -10.3459 -10.3459 -4.0686 -4.0686 -3.2102 -3.2102 -3.2102 -3.2102 -2.6449 -2.6449 -2.6447 -2.6447 -1.4731 -1.4731 -1.3205 -1.3205 -1.3204 -1.3204 -0.0393 -0.0393 0.2063 0.2063 0.2116 0.2116 1.7748 1.7748 1.7754 1.7754 1.8329 1.8329 1.8789 1.8789 2.0460 2.0460 2.0542 2.0542 2.4664 2.4664 8.3802 8.3802 8.7887 8.7887 8.7887 8.7887 k = 0.0196 0.0196 0.0196 ( 13169 PWs) bands (ev): -15.3116 -15.3116 -10.7533 -10.7533 -10.3460 -10.3460 -10.3460 -10.3460 -4.0685 -4.0685 -3.2115 -3.2115 -3.2114 -3.2114 -2.6448 -2.6448 -2.6441 -2.6441 -1.4735 -1.4735 -1.3260 -1.3260 -1.3257 -1.3257 -0.0377 -0.0377 0.2005 0.2005 0.2207 0.2207 1.7732 1.7732 1.7756 1.7756 1.8324 1.8324 1.8708 1.8708 2.0268 2.0268 2.0548 2.0548 2.5081 2.5081 8.3897 8.3897 8.7957 8.7957 8.7958 8.7958 k = 0.0294 0.0294 0.0294 ( 13163 PWs) bands (ev): -15.3115 -15.3115 -10.7518 -10.7518 -10.3463 -10.3463 -10.3461 -10.3461 -4.0683 -4.0683 -3.2137 -3.2137 -3.2134 -3.2134 -2.6447 -2.6447 -2.6431 -2.6431 -1.4742 -1.4742 -1.3350 -1.3350 -1.3343 -1.3343 -0.0374 -0.0374 0.1932 0.1932 0.2356 0.2356 1.7706 1.7706 1.7758 1.7758 1.8317 1.8317 1.8556 1.8556 2.0051 2.0051 2.0560 2.0560 2.5690 2.5690 8.4055 8.4055 8.8074 8.8074 8.8076 8.8076 k = 0.0392 0.0392 0.0392 ( 13157 PWs) bands (ev): -15.3113 -15.3113 -10.7498 -10.7498 -10.3466 -10.3466 -10.3463 -10.3463 -4.0680 -4.0680 -3.2167 -3.2167 -3.2163 -3.2163 -2.6446 -2.6446 -2.6418 -2.6418 -1.4752 -1.4752 -1.3473 -1.3473 -1.3461 -1.3461 -0.0419 -0.0419 0.1883 0.1883 0.2563 0.2563 1.7670 1.7670 1.7754 1.7754 1.8304 1.8304 1.8329 1.8329 1.9879 1.9879 2.0576 2.0576 2.6430 2.6430 8.4274 8.4274 8.8237 8.8237 8.8240 8.8240 k = 0.0490 0.0490 0.0490 ( 13157 PWs) bands (ev): -15.3112 -15.3112 -10.7472 -10.7472 -10.3470 -10.3470 -10.3466 -10.3466 -4.0677 -4.0677 -3.2206 -3.2206 -3.2199 -3.2199 -2.6444 -2.6444 -2.6401 -2.6401 -1.4765 -1.4765 -1.3624 -1.3624 -1.3607 -1.3607 -0.0558 -0.0558 0.1905 0.1905 0.2823 0.2823 1.7625 1.7625 1.7728 1.7728 1.8035 1.8035 1.8309 1.8309 1.9772 1.9772 2.0597 2.0597 2.7262 2.7262 8.4551 8.4551 8.8444 8.8444 8.8449 8.8449 k = 0.0588 0.0588 0.0588 ( 13160 PWs) bands (ev): -15.3110 -15.3110 -10.7440 -10.7440 -10.3474 -10.3474 -10.3469 -10.3469 -4.0673 -4.0673 -3.2253 -3.2253 -3.2243 -3.2243 -2.6443 -2.6443 -2.6381 -2.6381 -1.4781 -1.4781 -1.3801 -1.3801 -1.3779 -1.3779 -0.0816 -0.0816 0.2027 0.2027 0.3133 0.3133 1.7561 1.7561 1.7571 1.7571 1.7837 1.7837 1.8312 1.8312 1.9720 1.9720 2.0623 2.0623 2.8165 2.8165 8.4885 8.4885 8.8694 8.8694 8.8701 8.8701 k = 0.0686 0.0686 0.0686 ( 13133 PWs) bands (ev): -15.3108 -15.3108 -10.7403 -10.7403 -10.3480 -10.3480 -10.3473 -10.3473 -4.0669 -4.0669 -3.2308 -3.2308 -3.2295 -3.2295 -2.6441 -2.6441 -2.6359 -2.6359 -1.4800 -1.4800 -1.4001 -1.4001 -1.3972 -1.3972 -0.1194 -0.1194 0.2253 0.2253 0.3489 0.3489 1.7222 1.7222 1.7508 1.7508 1.7784 1.7784 1.8326 1.8326 1.9705 1.9705 2.0655 2.0655 2.9123 2.9123 8.5271 8.5271 8.8984 8.8984 8.8995 8.8995 k = 0.0784 0.0784 0.0784 ( 13145 PWs) bands (ev): -15.3105 -15.3105 -10.7360 -10.7360 -10.3486 -10.3486 -10.3477 -10.3477 -4.0664 -4.0664 -3.2371 -3.2371 -3.2355 -3.2355 -2.6441 -2.6441 -2.6333 -2.6333 -1.4822 -1.4822 -1.4218 -1.4218 -1.4184 -1.4184 -0.1670 -0.1670 0.2566 0.2566 0.3888 0.3888 1.6852 1.6852 1.7438 1.7438 1.7746 1.7746 1.8352 1.8352 1.9716 1.9716 2.0692 2.0692 3.0128 3.0128 8.5706 8.5706 8.9313 8.9313 8.9328 8.9328 k = 0.0882 0.0882 0.0882 ( 13157 PWs) bands (ev): -15.3102 -15.3102 -10.7311 -10.7311 -10.3493 -10.3493 -10.3482 -10.3482 -4.0660 -4.0660 -3.2441 -3.2441 -3.2422 -3.2422 -2.6441 -2.6441 -2.6306 -2.6306 -1.4848 -1.4848 -1.4451 -1.4451 -1.4410 -1.4410 -0.2224 -0.2224 0.2947 0.2947 0.4326 0.4326 1.6484 1.6484 1.7361 1.7361 1.7703 1.7703 1.8393 1.8393 1.9746 1.9746 2.0736 2.0736 3.1172 3.1172 8.6185 8.6185 8.9678 8.9678 8.9698 8.9698 k = 0.0980 0.0980 0.0980 ( 13154 PWs) bands (ev): -15.3099 -15.3099 -10.7257 -10.7257 -10.3501 -10.3501 -10.3487 -10.3487 -4.0655 -4.0655 -3.2519 -3.2519 -3.2497 -3.2497 -2.6441 -2.6441 -2.6277 -2.6277 -1.4877 -1.4877 -1.4695 -1.4695 -1.4648 -1.4648 -0.2837 -0.2837 0.3384 0.3384 0.4798 0.4798 1.6127 1.6127 1.7278 1.7278 1.7650 1.7650 1.8447 1.8447 1.9792 1.9792 2.0786 2.0786 3.2249 3.2249 8.6704 8.6704 9.0076 9.0076 9.0103 9.0103 k = 0.1078 0.1078 0.1078 ( 13148 PWs) bands (ev): -15.3095 -15.3095 -10.7198 -10.7198 -10.3509 -10.3509 -10.3493 -10.3493 -4.0651 -4.0651 -3.2605 -3.2605 -3.2578 -3.2578 -2.6443 -2.6443 -2.6247 -2.6247 -1.4949 -1.4949 -1.4908 -1.4908 -1.4895 -1.4895 -0.3497 -0.3497 0.3864 0.3864 0.5303 0.5303 1.5785 1.5785 1.7190 1.7190 1.7589 1.7589 1.8513 1.8513 1.9850 1.9850 2.0843 2.0843 3.3355 3.3355 8.7257 8.7257 9.0505 9.0505 9.0539 9.0539 k = 0.1176 0.1176 0.1176 ( 13145 PWs) bands (ev): -15.3092 -15.3092 -10.7133 -10.7133 -10.3519 -10.3519 -10.3499 -10.3499 -4.0647 -4.0647 -3.2697 -3.2697 -3.2667 -3.2667 -2.6447 -2.6447 -2.6216 -2.6216 -1.5208 -1.5208 -1.5147 -1.5147 -1.4944 -1.4944 -0.4191 -0.4191 0.4382 0.4382 0.5835 0.5835 1.5459 1.5459 1.7098 1.7098 1.7521 1.7521 1.8589 1.8589 1.9919 1.9919 2.0907 2.0907 3.4487 3.4487 8.7839 8.7839 9.0961 9.0961 9.1004 9.1004 k = 0.1275 0.1275 0.1275 ( 13145 PWs) bands (ev): -15.3088 -15.3088 -10.7064 -10.7064 -10.3528 -10.3528 -10.3505 -10.3505 -4.0644 -4.0644 -3.2795 -3.2795 -3.2762 -3.2762 -2.6452 -2.6452 -2.6185 -2.6185 -1.5472 -1.5472 -1.5404 -1.5404 -1.4984 -1.4984 -0.4912 -0.4912 0.4930 0.4930 0.6393 0.6393 1.5152 1.5152 1.7003 1.7003 1.7449 1.7449 1.8675 1.8675 1.9999 1.9999 2.0979 2.0979 3.5641 3.5641 8.8443 8.8443 9.1441 9.1441 9.1493 9.1493 k = 0.1373 0.1373 0.1373 ( 13139 PWs) bands (ev): -15.3084 -15.3084 -10.6990 -10.6990 -10.3538 -10.3538 -10.3512 -10.3512 -4.0641 -4.0641 -3.2899 -3.2899 -3.2864 -3.2864 -2.6460 -2.6460 -2.6155 -2.6155 -1.5738 -1.5738 -1.5661 -1.5661 -1.5026 -1.5026 -0.5654 -0.5654 0.5503 0.5503 0.6973 0.6973 1.4865 1.4865 1.6907 1.6907 1.7374 1.7374 1.8770 1.8770 2.0090 2.0090 2.1058 2.1058 3.6815 3.6815 8.9063 8.9063 9.1940 9.1940 9.2004 9.2004 k = 0.1471 0.1471 0.1471 ( 13136 PWs) bands (ev): -15.3079 -15.3079 -10.6910 -10.6910 -10.3549 -10.3549 -10.3519 -10.3519 -4.0640 -4.0640 -3.3009 -3.3009 -3.2972 -3.2972 -2.6470 -2.6470 -2.6126 -2.6126 -1.6005 -1.6005 -1.5919 -1.5919 -1.5072 -1.5072 -0.6409 -0.6409 0.6098 0.6098 0.7572 0.7572 1.4599 1.4599 1.6810 1.6810 1.7298 1.7298 1.8872 1.8872 2.0190 2.0190 2.1146 2.1146 3.8007 3.8007 8.9693 8.9693 9.2455 9.2455 9.2531 9.2531 k = 0.1569 0.1569 0.1569 ( 13127 PWs) bands (ev): -15.3075 -15.3075 -10.6827 -10.6827 -10.3560 -10.3560 -10.3527 -10.3527 -4.0640 -4.0640 -3.3125 -3.3125 -3.3085 -3.3085 -2.6482 -2.6482 -2.6098 -2.6098 -1.6272 -1.6272 -1.6174 -1.6174 -1.5122 -1.5122 -0.7174 -0.7174 0.6711 0.6711 0.8189 0.8189 1.4357 1.4357 1.6714 1.6714 1.7222 1.7222 1.8981 1.8981 2.0299 2.0299 2.1242 2.1242 3.9213 3.9213 9.0325 9.0325 9.2982 9.2982 9.3070 9.3070 k = 0.1667 0.1667 0.1667 ( 13139 PWs) bands (ev): -15.3070 -15.3070 -10.6739 -10.6739 -10.3572 -10.3572 -10.3534 -10.3534 -4.0641 -4.0641 -3.3245 -3.3245 -3.3204 -3.3204 -2.6497 -2.6497 -2.6073 -2.6073 -1.6537 -1.6537 -1.6426 -1.6426 -1.5174 -1.5174 -0.7943 -0.7943 0.7337 0.7337 0.8819 0.8819 1.4138 1.4138 1.6619 1.6619 1.7147 1.7147 1.9097 1.9097 2.0419 2.0419 2.1347 2.1347 4.0433 4.0433 9.0953 9.0953 9.3516 9.3516 9.3615 9.3615 k = 0.1765 0.1765 0.1765 ( 13103 PWs) bands (ev): -15.3066 -15.3066 -10.6646 -10.6646 -10.3583 -10.3583 -10.3542 -10.3542 -4.0644 -4.0644 -3.3369 -3.3369 -3.3328 -3.3328 -2.6515 -2.6515 -2.6051 -2.6051 -1.6798 -1.6798 -1.6673 -1.6673 -1.5230 -1.5230 -0.8715 -0.8715 0.7973 0.7973 0.9461 0.9461 1.3946 1.3946 1.6526 1.6526 1.7075 1.7075 1.9218 1.9218 2.0548 2.0548 2.1461 2.1461 4.1665 4.1665 9.1569 9.1569 9.4051 9.4051 9.4159 9.4159 k = 0.1863 0.1863 0.1863 ( 13115 PWs) bands (ev): -15.3061 -15.3061 -10.6550 -10.6550 -10.3595 -10.3595 -10.3550 -10.3550 -4.0649 -4.0649 -3.3498 -3.3498 -3.3457 -3.3457 -2.6537 -2.6537 -2.6032 -2.6032 -1.7056 -1.7056 -1.6914 -1.6914 -1.5288 -1.5288 -0.9484 -0.9484 0.8615 0.8615 1.0112 1.0112 1.3782 1.3782 1.6438 1.6438 1.7008 1.7008 1.9345 1.9345 2.0688 2.0688 2.1586 2.1586 4.2908 4.2908 9.2167 9.2167 9.4580 9.4580 9.4692 9.4692 k = 0.1961 0.1961 0.1961 ( 13115 PWs) bands (ev): -15.3056 -15.3056 -10.6451 -10.6451 -10.3608 -10.3608 -10.3558 -10.3558 -4.0657 -4.0657 -3.3629 -3.3629 -3.3589 -3.3589 -2.6561 -2.6561 -2.6018 -2.6018 -1.7309 -1.7309 -1.7149 -1.7149 -1.5349 -1.5349 -1.0249 -1.0249 0.9257 0.9257 1.0769 1.0769 1.3649 1.3649 1.6354 1.6354 1.6946 1.6946 1.9476 1.9476 2.0838 2.0838 2.1720 2.1720 4.4159 4.4159 9.2740 9.2740 9.5097 9.5097 9.5203 9.5203 k = 0.2059 0.2059 0.2059 ( 13121 PWs) bands (ev): -15.3052 -15.3052 -10.6348 -10.6348 -10.3620 -10.3620 -10.3566 -10.3566 -4.0666 -4.0666 -3.3764 -3.3764 -3.3725 -3.3725 -2.6589 -2.6589 -2.6009 -2.6009 -1.7556 -1.7556 -1.7377 -1.7377 -1.5413 -1.5413 -1.1007 -1.1007 0.9892 0.9892 1.1429 1.1429 1.3550 1.3550 1.6276 1.6276 1.6892 1.6892 1.9611 1.9611 2.0999 2.0999 2.1866 2.1866 4.5418 4.5418 9.3279 9.3279 9.5591 9.5591 9.5674 9.5674 k = 0.2157 0.2157 0.2157 ( 13133 PWs) bands (ev): -15.3047 -15.3047 -10.6242 -10.6242 -10.3633 -10.3633 -10.3574 -10.3574 -4.0677 -4.0677 -3.3901 -3.3901 -3.3864 -3.3864 -2.6621 -2.6621 -2.6006 -2.6006 -1.7796 -1.7796 -1.7597 -1.7597 -1.5478 -1.5478 -1.1756 -1.1756 1.0510 1.0510 1.2088 1.2088 1.3493 1.3493 1.6208 1.6208 1.6848 1.6848 1.9750 1.9750 2.1171 2.1171 2.2024 2.2024 4.6684 4.6684 9.3779 9.3779 9.6051 9.6051 9.6082 9.6082 k = 0.2255 0.2255 0.2255 ( 13130 PWs) bands (ev): -15.3042 -15.3042 -10.6133 -10.6133 -10.3645 -10.3645 -10.3583 -10.3583 -4.0691 -4.0691 -3.4040 -3.4040 -3.4005 -3.4005 -2.6655 -2.6655 -2.6010 -2.6010 -1.8028 -1.8028 -1.7809 -1.7809 -1.5545 -1.5545 -1.2494 -1.2494 1.1095 1.1095 1.2740 1.2740 1.3487 1.3487 1.6150 1.6150 1.6817 1.6817 1.9893 1.9893 2.1355 2.1355 2.2194 2.2194 4.7954 4.7954 9.4230 9.4230 9.6394 9.6394 9.6463 9.6463 k = 0.2353 0.2353 0.2353 ( 13148 PWs) bands (ev): -15.3037 -15.3037 -10.6022 -10.6022 -10.3658 -10.3658 -10.3591 -10.3591 -4.0708 -4.0708 -3.4180 -3.4180 -3.4148 -3.4148 -2.6694 -2.6694 -2.6020 -2.6020 -1.8251 -1.8251 -1.8011 -1.8011 -1.5614 -1.5614 -1.3217 -1.3217 1.1620 1.1620 1.3377 1.3377 1.3553 1.3553 1.6110 1.6110 1.6803 1.6803 2.0037 2.0037 2.1551 2.1551 2.2377 2.2377 4.9229 4.9229 9.4625 9.4625 9.6570 9.6570 9.6807 9.6807 k = 0.2451 0.2451 0.2451 ( 13148 PWs) bands (ev): -15.3033 -15.3033 -10.5909 -10.5909 -10.3670 -10.3670 -10.3599 -10.3599 -4.0727 -4.0727 -3.4321 -3.4321 -3.4292 -3.4292 -2.6735 -2.6735 -2.6039 -2.6039 -1.8465 -1.8465 -1.8205 -1.8205 -1.5687 -1.5687 -1.3923 -1.3923 1.2050 1.2050 1.3716 1.3716 1.3986 1.3986 1.6100 1.6100 1.6812 1.6812 2.0184 2.0184 2.1762 2.1762 2.2575 2.2575 5.0507 5.0507 9.4948 9.4948 9.6576 9.6576 9.7064 9.7064 k = 0.2549 0.2549 0.2549 ( 13136 PWs) bands (ev): -15.3028 -15.3028 -10.5795 -10.5795 -10.3683 -10.3683 -10.3607 -10.3607 -4.0748 -4.0748 -3.4462 -3.4462 -3.4437 -3.4437 -2.6780 -2.6780 -2.6066 -2.6066 -1.8668 -1.8668 -1.8390 -1.8390 -1.5767 -1.5767 -1.4606 -1.4606 1.2360 1.2360 1.3987 1.3987 1.4535 1.4535 1.6146 1.6146 1.6853 1.6853 2.0332 2.0332 2.1988 2.1988 2.2788 2.2788 5.1787 5.1787 9.5173 9.5173 9.6406 9.6406 9.7212 9.7212 k = 0.2647 0.2647 0.2647 ( 13142 PWs) bands (ev): -15.3023 -15.3023 -10.5679 -10.5679 -10.3695 -10.3695 -10.3615 -10.3615 -4.0772 -4.0772 -3.4603 -3.4603 -3.4582 -3.4582 -2.6828 -2.6828 -2.6103 -2.6103 -1.8860 -1.8860 -1.8566 -1.8566 -1.5875 -1.5875 -1.5243 -1.5243 1.2570 1.2570 1.4330 1.4330 1.4965 1.4965 1.6303 1.6303 1.6941 1.6941 2.0481 2.0481 2.2231 2.2231 2.3018 2.3018 5.3068 5.3068 9.5216 9.5216 9.6143 9.6143 9.7231 9.7231 k = 0.2745 0.2745 0.2745 ( 13133 PWs) bands (ev): -15.3019 -15.3019 -10.5563 -10.5563 -10.3707 -10.3707 -10.3623 -10.3623 -4.0799 -4.0799 -3.4743 -3.4743 -3.4726 -3.4726 -2.6878 -2.6878 -2.6148 -2.6148 -1.9039 -1.9039 -1.8732 -1.8732 -1.6152 -1.6152 -1.5692 -1.5692 1.2720 1.2720 1.4680 1.4680 1.5220 1.5220 1.6627 1.6627 1.7092 1.7092 2.0631 2.0631 2.2492 2.2492 2.3266 2.3266 5.4349 5.4349 9.4905 9.4905 9.5982 9.5982 9.7108 9.7108 k = 0.2843 0.2843 0.2843 ( 13115 PWs) bands (ev): -15.3015 -15.3015 -10.5446 -10.5446 -10.3719 -10.3719 -10.3631 -10.3631 -4.0828 -4.0828 -3.4882 -3.4882 -3.4868 -3.4868 -2.6931 -2.6931 -2.6202 -2.6202 -1.9207 -1.9207 -1.8889 -1.8889 -1.6698 -1.6698 -1.5851 -1.5851 1.2845 1.2845 1.4982 1.4982 1.5329 1.5329 1.7082 1.7082 1.7323 1.7323 2.0780 2.0780 2.2773 2.2773 2.3534 2.3534 5.5628 5.5628 9.4274 9.4274 9.5926 9.5926 9.6843 9.6843 k = 0.2941 0.2941 0.2941 ( 13109 PWs) bands (ev): -15.3011 -15.3011 -10.5330 -10.5330 -10.3730 -10.3730 -10.3638 -10.3638 -4.0859 -4.0859 -3.5019 -3.5019 -3.5008 -3.5008 -2.6986 -2.6986 -2.6266 -2.6266 -1.9361 -1.9361 -1.9037 -1.9037 -1.7297 -1.7297 -1.5934 -1.5934 1.2963 1.2963 1.5210 1.5210 1.5364 1.5364 1.7593 1.7593 1.7634 1.7634 2.0929 2.0929 2.3077 2.3077 2.3823 2.3823 5.6905 5.6905 9.3482 9.3482 9.5850 9.5850 9.6446 9.6446 k = 0.3039 0.3039 0.3039 ( 13115 PWs) bands (ev): -15.3007 -15.3007 -10.5215 -10.5215 -10.3741 -10.3741 -10.3646 -10.3646 -4.0892 -4.0892 -3.5153 -3.5153 -3.5146 -3.5146 -2.7043 -2.7043 -2.6338 -2.6338 -1.9502 -1.9502 -1.9176 -1.9176 -1.7888 -1.7888 -1.6001 -1.6001 1.3082 1.3082 1.5367 1.5367 1.5369 1.5369 1.8007 1.8007 1.8114 1.8114 2.1077 2.1077 2.3406 2.3406 2.4134 2.4134 5.8177 5.8177 9.2605 9.2605 9.5706 9.5706 9.5935 9.5935 k = 0.3137 0.3137 0.3137 ( 13115 PWs) bands (ev): -15.3003 -15.3003 -10.5101 -10.5101 -10.3752 -10.3752 -10.3653 -10.3653 -4.0928 -4.0928 -3.5284 -3.5284 -3.5281 -3.5281 -2.7101 -2.7101 -2.6419 -2.6419 -1.9631 -1.9631 -1.9305 -1.9305 -1.8461 -1.8461 -1.6060 -1.6060 1.3207 1.3207 1.5360 1.5360 1.5471 1.5471 1.8415 1.8415 1.8622 1.8622 2.1222 2.1222 2.3761 2.3761 2.4468 2.4468 5.9444 5.9444 9.1679 9.1679 9.5332 9.5332 9.5480 9.5480 k = 0.3235 0.3235 0.3235 ( 13130 PWs) bands (ev): -15.2999 -15.2999 -10.4988 -10.4988 -10.3762 -10.3762 -10.3659 -10.3659 -4.0964 -4.0964 -3.5412 -3.5412 -3.5412 -3.5412 -2.7160 -2.7160 -2.6507 -2.6507 -1.9750 -1.9750 -1.9426 -1.9426 -1.9010 -1.9010 -1.6114 -1.6114 1.3338 1.3338 1.5346 1.5346 1.5538 1.5538 1.8832 1.8832 1.9108 1.9108 2.1365 2.1365 2.4142 2.4142 2.4824 2.4824 6.0704 6.0704 9.0728 9.0728 9.4659 9.4659 9.5168 9.5168 k = 0.3333 0.3333 0.3333 ( 13130 PWs) bands (ev): -15.2996 -15.2996 -10.4878 -10.4878 -10.3771 -10.3771 -10.3666 -10.3666 -4.1003 -4.1003 -3.5538 -3.5538 -3.5536 -3.5536 -2.7219 -2.7219 -2.6601 -2.6601 -1.9865 -1.9865 -1.9539 -1.9539 -1.9526 -1.9526 -1.6164 -1.6164 1.3476 1.3476 1.5329 1.5329 1.5583 1.5583 1.9242 1.9242 1.9565 1.9565 2.1506 2.1506 2.4549 2.4549 2.5202 2.5202 6.1955 6.1955 8.9767 8.9767 9.3937 9.3937 9.4775 9.4775 k = 0.3431 0.3431 0.3431 ( 13130 PWs) bands (ev): -15.2992 -15.2992 -10.4771 -10.4771 -10.3780 -10.3780 -10.3672 -10.3672 -4.1042 -4.1042 -3.5660 -3.5660 -3.5656 -3.5656 -2.7279 -2.7279 -2.6700 -2.6700 -2.0102 -2.0102 -1.9884 -1.9884 -1.9643 -1.9643 -1.6209 -1.6209 1.3619 1.3619 1.5313 1.5313 1.5613 1.5613 1.9631 1.9631 1.9989 1.9989 2.1643 2.1643 2.4981 2.4981 2.5599 2.5599 6.3195 6.3195 8.8809 8.8809 9.3184 9.3184 9.4307 9.4307 k = 0.3529 0.3529 0.3529 ( 13133 PWs) bands (ev): -15.2989 -15.2989 -10.4668 -10.4668 -10.3788 -10.3788 -10.3678 -10.3678 -4.1082 -4.1082 -3.5776 -3.5776 -3.5770 -3.5770 -2.7337 -2.7337 -2.6803 -2.6803 -2.0550 -2.0550 -1.9993 -1.9993 -1.9739 -1.9739 -1.6252 -1.6252 1.3766 1.3766 1.5297 1.5297 1.5635 1.5635 1.9994 1.9994 2.0380 2.0380 2.1776 2.1776 2.5433 2.5433 2.6012 2.6012 6.4422 6.4422 8.7863 8.7863 9.2416 9.2416 9.3775 9.3775 k = 0.3627 0.3627 0.3627 ( 13127 PWs) bands (ev): -15.2986 -15.2986 -10.4569 -10.4569 -10.3796 -10.3796 -10.3684 -10.3684 -4.1122 -4.1122 -3.5887 -3.5887 -3.5880 -3.5880 -2.7395 -2.7395 -2.6909 -2.6909 -2.0998 -2.0998 -2.0067 -2.0067 -1.9828 -1.9828 -1.6290 -1.6290 1.3915 1.3915 1.5282 1.5282 1.5651 1.5651 2.0326 2.0326 2.0737 2.0737 2.1905 2.1905 2.5901 2.5901 2.6435 2.6435 6.5634 6.5634 8.6939 8.6939 9.1646 9.1646 9.3191 9.3191 k = 0.3725 0.3725 0.3725 ( 13121 PWs) bands (ev): -15.2983 -15.2983 -10.4474 -10.4474 -10.3802 -10.3802 -10.3689 -10.3689 -4.1162 -4.1162 -3.5991 -3.5991 -3.5983 -3.5983 -2.7451 -2.7451 -2.7014 -2.7014 -2.1421 -2.1421 -2.0127 -2.0127 -1.9909 -1.9909 -1.6325 -1.6325 1.4065 1.4065 1.5269 1.5269 1.5663 1.5663 2.0628 2.0628 2.1062 2.1062 2.2029 2.2029 2.6378 2.6378 2.6865 2.6865 6.6827 6.6827 8.6043 8.6043 9.0885 9.0885 9.2565 9.2565 k = 0.3824 0.3824 0.3824 ( 13127 PWs) bands (ev): -15.2981 -15.2981 -10.4385 -10.4385 -10.3807 -10.3807 -10.3694 -10.3694 -4.1201 -4.1201 -3.6089 -3.6089 -3.6081 -3.6081 -2.7505 -2.7505 -2.7119 -2.7119 -2.1817 -2.1817 -2.0178 -2.0178 -1.9983 -1.9983 -1.6356 -1.6356 1.4212 1.4212 1.5258 1.5258 1.5674 1.5674 2.0900 2.0900 2.1356 2.1356 2.2147 2.2147 2.6858 2.6858 2.7294 2.7294 6.8000 6.8000 8.5182 8.5182 9.0144 9.0144 9.1908 9.1908 k = 0.3922 0.3922 0.3922 ( 13142 PWs) bands (ev): -15.2978 -15.2978 -10.4302 -10.4302 -10.3811 -10.3811 -10.3698 -10.3698 -4.1240 -4.1240 -3.6180 -3.6180 -3.6172 -3.6172 -2.7557 -2.7557 -2.7222 -2.7222 -2.2184 -2.2184 -2.0221 -2.0221 -2.0049 -2.0049 -1.6384 -1.6384 1.4356 1.4356 1.5248 1.5248 1.5684 1.5684 2.1143 2.1143 2.1621 2.1621 2.2260 2.2260 2.7333 2.7333 2.7717 2.7717 6.9149 6.9149 8.4364 8.4364 8.9430 8.9430 9.1230 9.1230 k = 0.4020 0.4020 0.4020 ( 13112 PWs) bands (ev): -15.2976 -15.2976 -10.4226 -10.4226 -10.3813 -10.3813 -10.3702 -10.3702 -4.1277 -4.1277 -3.6264 -3.6264 -3.6256 -3.6256 -2.7606 -2.7606 -2.7321 -2.7321 -2.2522 -2.2522 -2.0256 -2.0256 -2.0110 -2.0110 -1.6409 -1.6409 1.4494 1.4494 1.5239 1.5239 1.5694 1.5694 2.1358 2.1358 2.1858 2.1858 2.2367 2.2367 2.7796 2.7796 2.8127 2.8127 7.0269 7.0269 8.3594 8.3594 8.8753 8.8753 9.0539 9.0539 k = 0.4118 0.4118 0.4118 ( 13112 PWs) bands (ev): -15.2974 -15.2974 -10.4157 -10.4157 -10.3813 -10.3813 -10.3706 -10.3706 -4.1312 -4.1312 -3.6340 -3.6340 -3.6334 -3.6334 -2.7651 -2.7651 -2.7415 -2.7415 -2.2830 -2.2830 -2.0286 -2.0286 -2.0163 -2.0163 -1.6431 -1.6431 1.4624 1.4624 1.5232 1.5232 1.5705 1.5705 2.1547 2.1547 2.2069 2.2069 2.2466 2.2466 2.8240 2.8240 2.8519 2.8519 7.1355 7.1355 8.2878 8.2878 8.8118 8.8118 8.9842 8.9842 k = 0.4216 0.4216 0.4216 ( 13106 PWs) bands (ev): -15.2972 -15.2972 -10.4098 -10.4098 -10.3810 -10.3810 -10.3710 -10.3710 -4.1344 -4.1344 -3.6410 -3.6410 -3.6403 -3.6403 -2.7693 -2.7693 -2.7502 -2.7502 -2.3107 -2.3107 -2.0310 -2.0310 -2.0210 -2.0210 -1.6450 -1.6450 1.4744 1.4744 1.5226 1.5226 1.5715 1.5715 2.1712 2.1712 2.2255 2.2255 2.2559 2.2559 2.8657 2.8657 2.8886 2.8886 7.2402 7.2402 8.2224 8.2224 8.7532 8.7532 8.9147 8.9147 k = 0.4314 0.4314 0.4314 ( 13115 PWs) bands (ev): -15.2971 -15.2971 -10.4049 -10.4049 -10.3804 -10.3804 -10.3713 -10.3713 -4.1375 -4.1375 -3.6471 -3.6471 -3.6466 -3.6466 -2.7731 -2.7731 -2.7582 -2.7582 -2.3352 -2.3352 -2.0330 -2.0330 -2.0252 -2.0252 -1.6466 -1.6466 1.4852 1.4852 1.5221 1.5221 1.5727 1.5727 2.1854 2.1854 2.2417 2.2417 2.2643 2.2643 2.9043 2.9043 2.9224 2.9224 7.3402 7.3402 8.1636 8.1636 8.7001 8.7001 8.8460 8.8460 k = 0.4412 0.4412 0.4412 ( 13115 PWs) bands (ev): -15.2970 -15.2970 -10.4010 -10.4010 -10.3793 -10.3793 -10.3715 -10.3715 -4.1401 -4.1401 -3.6524 -3.6524 -3.6520 -3.6520 -2.7764 -2.7764 -2.7653 -2.7653 -2.3566 -2.3566 -2.0345 -2.0345 -2.0287 -2.0287 -1.6480 -1.6480 1.4947 1.4947 1.5217 1.5217 1.5739 1.5739 2.1974 2.1974 2.2557 2.2557 2.2718 2.2718 2.9390 2.9390 2.9527 2.9527 7.4342 7.4342 8.1123 8.1123 8.6530 8.6530 8.7789 8.7789 k = 0.4510 0.4510 0.4510 ( 13114 PWs) bands (ev): -15.2968 -15.2968 -10.3982 -10.3982 -10.3778 -10.3778 -10.3717 -10.3717 -4.1425 -4.1425 -3.6570 -3.6570 -3.6567 -3.6567 -2.7793 -2.7793 -2.7714 -2.7714 -2.3748 -2.3748 -2.0358 -2.0358 -2.0317 -2.0317 -1.6491 -1.6491 1.5027 1.5027 1.5214 1.5214 1.5752 1.5752 2.2074 2.2074 2.2675 2.2675 2.2783 2.2783 2.9694 2.9694 2.9791 2.9791 7.5210 7.5210 8.0692 8.0692 8.6123 8.6123 8.7145 8.7145 k = 0.4608 0.4608 0.4608 ( 13120 PWs) bands (ev): -15.2968 -15.2968 -10.3964 -10.3964 -10.3762 -10.3762 -10.3719 -10.3719 -4.1444 -4.1444 -3.6607 -3.6607 -3.6605 -3.6605 -2.7817 -2.7817 -2.7766 -2.7766 -2.3897 -2.3897 -2.0368 -2.0368 -2.0341 -2.0341 -1.6500 -1.6500 1.5093 1.5093 1.5211 1.5211 1.5765 1.5765 2.2153 2.2153 2.2770 2.2770 2.2838 2.2838 2.9950 2.9950 3.0013 3.0013 7.5982 7.5982 8.0350 8.0350 8.5785 8.5785 8.6542 8.6542 k = 0.4706 0.4706 0.4706 ( 13144 PWs) bands (ev): -15.2967 -15.2967 -10.3952 -10.3952 -10.3746 -10.3746 -10.3721 -10.3721 -4.1460 -4.1460 -3.6636 -3.6636 -3.6635 -3.6635 -2.7836 -2.7836 -2.7807 -2.7807 -2.4013 -2.4013 -2.0375 -2.0375 -2.0359 -2.0359 -1.6507 -1.6507 1.5143 1.5143 1.5209 1.5209 1.5776 1.5776 2.2215 2.2215 2.2844 2.2844 2.2882 2.2882 3.0153 3.0153 3.0189 3.0189 7.6629 7.6629 8.0106 8.0106 8.5518 8.5518 8.6005 8.6005 k = 0.4804 0.4804 0.4804 ( 13129 PWs) bands (ev): -15.2966 -15.2966 -10.3945 -10.3945 -10.3733 -10.3733 -10.3722 -10.3722 -4.1471 -4.1471 -3.6657 -3.6657 -3.6656 -3.6656 -2.7849 -2.7849 -2.7836 -2.7836 -2.4096 -2.4096 -2.0379 -2.0379 -2.0373 -2.0373 -1.6511 -1.6511 1.5179 1.5179 1.5208 1.5208 1.5786 1.5786 2.2258 2.2258 2.2897 2.2897 2.2914 2.2914 3.0300 3.0300 3.0317 3.0317 7.7115 7.7115 7.9962 7.9962 8.5325 8.5325 8.5567 8.5567 k = 0.4902 0.4902 0.4902 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3941 -10.3941 -10.3725 -10.3725 -10.3722 -10.3722 -4.1478 -4.1478 -3.6669 -3.6669 -3.6669 -3.6669 -2.7857 -2.7857 -2.7854 -2.7854 -2.4146 -2.4146 -2.0382 -2.0382 -2.0381 -2.0381 -1.6514 -1.6514 1.5200 1.5200 1.5207 1.5207 1.5792 1.5792 2.2284 2.2284 2.2929 2.2929 2.2933 2.2933 3.0390 3.0390 3.0394 3.0394 7.7411 7.7411 7.9901 7.9901 8.5209 8.5209 8.5274 8.5274 k = 0.5000 0.5000 0.5000 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3940 -10.3940 -10.3722 -10.3722 -10.3722 -10.3722 -4.1480 -4.1480 -3.6673 -3.6673 -3.6673 -3.6673 -2.7860 -2.7860 -2.7860 -2.7860 -2.4162 -2.4162 -2.0383 -2.0383 -2.0383 -2.0383 -1.6515 -1.6515 1.5207 1.5207 1.5207 1.5207 1.5794 1.5794 2.2292 2.2292 2.2939 2.2939 2.2939 2.2939 3.0420 3.0420 3.0420 3.0420 7.7509 7.7509 7.9888 7.9888 8.5170 8.5170 8.5170 8.5170 k = 0.5000 0.5000 0.5000 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3940 -10.3940 -10.3722 -10.3722 -10.3722 -10.3722 -4.1480 -4.1480 -3.6673 -3.6673 -3.6673 -3.6673 -2.7860 -2.7860 -2.7860 -2.7860 -2.4162 -2.4162 -2.0383 -2.0383 -2.0383 -2.0383 -1.6515 -1.6515 1.5207 1.5207 1.5207 1.5207 1.5794 1.5794 2.2292 2.2292 2.2939 2.2939 2.2939 2.2939 3.0420 3.0420 3.0420 3.0420 7.7509 7.7509 7.9888 7.9888 8.5170 8.5170 8.5170 8.5170 k = 0.4878 0.5000 0.4878 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3941 -10.3941 -10.3725 -10.3725 -10.3722 -10.3722 -4.1478 -4.1478 -3.6671 -3.6671 -3.6667 -3.6667 -2.7857 -2.7857 -2.7854 -2.7854 -2.4145 -2.4145 -2.0383 -2.0383 -2.0380 -2.0380 -1.6514 -1.6514 1.5200 1.5200 1.5207 1.5207 1.5792 1.5792 2.2283 2.2283 2.2928 2.2928 2.2933 2.2933 3.0377 3.0377 3.0405 3.0405 7.7408 7.7408 7.9901 7.9901 8.5207 8.5207 8.5281 8.5281 k = 0.4756 0.5000 0.4756 ( 13128 PWs) bands (ev): -15.2966 -15.2966 -10.3945 -10.3945 -10.3733 -10.3733 -10.3722 -10.3722 -4.1471 -4.1471 -3.6663 -3.6663 -3.6648 -3.6648 -2.7848 -2.7848 -2.7836 -2.7836 -2.4094 -2.4094 -2.0382 -2.0382 -2.0369 -2.0369 -1.6511 -1.6511 1.5178 1.5178 1.5207 1.5207 1.5785 1.5785 2.2257 2.2257 2.2894 2.2894 2.2916 2.2916 3.0248 3.0248 3.0362 3.0362 7.7108 7.7108 7.9960 7.9960 8.5317 8.5317 8.5592 8.5592 k = 0.4634 0.5000 0.4634 ( 13140 PWs) bands (ev): -15.2967 -15.2967 -10.3952 -10.3952 -10.3746 -10.3746 -10.3721 -10.3721 -4.1459 -4.1459 -3.6651 -3.6651 -3.6617 -3.6617 -2.7833 -2.7833 -2.7807 -2.7807 -2.4008 -2.4008 -2.0381 -2.0381 -2.0351 -2.0351 -1.6506 -1.6506 1.5142 1.5142 1.5208 1.5208 1.5776 1.5776 2.2211 2.2211 2.2836 2.2836 2.2886 2.2886 3.0036 3.0036 3.0290 3.0290 7.6625 7.6625 8.0095 8.0095 8.5500 8.5500 8.6055 8.6055 k = 0.4512 0.5000 0.4512 ( 13132 PWs) bands (ev): -15.2968 -15.2968 -10.3964 -10.3964 -10.3763 -10.3763 -10.3720 -10.3720 -4.1443 -4.1443 -3.6635 -3.6635 -3.6574 -3.6574 -2.7812 -2.7812 -2.7767 -2.7767 -2.3889 -2.3889 -2.0379 -2.0379 -2.0326 -2.0326 -1.6499 -1.6499 1.5091 1.5091 1.5209 1.5209 1.5764 1.5764 2.2147 2.2147 2.2757 2.2757 2.2847 2.2847 2.9745 2.9745 3.0188 3.0188 7.5994 7.5994 8.0318 8.0318 8.5755 8.5755 8.6622 8.6622 k = 0.4390 0.5000 0.4390 ( 13104 PWs) bands (ev): -15.2969 -15.2969 -10.3982 -10.3982 -10.3780 -10.3780 -10.3719 -10.3719 -4.1423 -4.1423 -3.6614 -3.6614 -3.6518 -3.6518 -2.7786 -2.7786 -2.7716 -2.7716 -2.3737 -2.3737 -2.0374 -2.0374 -2.0294 -2.0294 -1.6490 -1.6490 1.5024 1.5024 1.5211 1.5211 1.5752 1.5752 2.2060 2.2060 2.2657 2.2657 2.2798 2.2798 2.9381 2.9381 3.0057 3.0057 7.5256 7.5256 8.0625 8.0625 8.6080 8.6080 8.7257 8.7257 k = 0.4268 0.5000 0.4268 ( 13116 PWs) bands (ev): -15.2970 -15.2970 -10.4008 -10.4008 -10.3796 -10.3796 -10.3717 -10.3717 -4.1399 -4.1399 -3.6588 -3.6588 -3.6451 -3.6451 -2.7754 -2.7754 -2.7655 -2.7655 -2.3552 -2.3552 -2.0366 -2.0366 -2.0253 -2.0253 -1.6479 -1.6479 1.4942 1.4942 1.5212 1.5212 1.5739 1.5739 2.1950 2.1950 2.2536 2.2536 2.2741 2.2741 2.8951 2.8951 2.9896 2.9896 7.4442 7.4442 8.1005 8.1005 8.6473 8.6473 8.7936 8.7936 k = 0.4146 0.5000 0.4146 ( 13122 PWs) bands (ev): -15.2971 -15.2971 -10.4044 -10.4044 -10.3810 -10.3810 -10.3715 -10.3715 -4.1371 -4.1371 -3.6560 -3.6560 -3.6372 -3.6372 -2.7717 -2.7717 -2.7585 -2.7585 -2.3338 -2.3338 -2.0353 -2.0353 -2.0204 -2.0204 -1.6465 -1.6465 1.4846 1.4846 1.5214 1.5214 1.5728 1.5728 2.1814 2.1814 2.2397 2.2397 2.2676 2.2676 2.8462 2.8462 2.9706 2.9706 7.3577 7.3577 8.1449 8.1449 8.6933 8.6933 8.8645 8.8645 k = 0.4024 0.5000 0.4024 ( 13120 PWs) bands (ev): -15.2973 -15.2973 -10.4091 -10.4091 -10.3821 -10.3821 -10.3711 -10.3711 -4.1340 -4.1340 -3.6527 -3.6527 -3.6283 -3.6283 -2.7675 -2.7675 -2.7507 -2.7507 -2.3095 -2.3095 -2.0332 -2.0332 -2.0147 -2.0147 -1.6449 -1.6449 1.4737 1.4737 1.5217 1.5217 1.5717 1.5717 2.1646 2.1646 2.2243 2.2243 2.2605 2.2605 2.7925 2.7925 2.9485 2.9485 7.2677 7.2677 8.1947 8.1947 8.7455 8.7455 8.9373 8.9373 k = 0.3902 0.5000 0.3902 ( 13120 PWs) bands (ev): -15.2974 -15.2974 -10.4147 -10.4147 -10.3828 -10.3828 -10.3707 -10.3707 -4.1306 -4.1306 -3.6492 -3.6492 -3.6182 -3.6182 -2.7629 -2.7629 -2.7422 -2.7422 -2.2830 -2.2830 -2.0300 -2.0300 -2.0080 -2.0080 -1.6431 -1.6431 1.4617 1.4617 1.5220 1.5220 1.5706 1.5706 2.1441 2.1441 2.2077 2.2077 2.2527 2.2527 2.7349 2.7349 2.9234 2.9234 7.1755 7.1755 8.2491 8.2491 8.8036 8.8036 9.0118 9.0118 k = 0.3780 0.5000 0.3780 ( 13114 PWs) bands (ev): -15.2976 -15.2976 -10.4211 -10.4211 -10.3834 -10.3834 -10.3703 -10.3703 -4.1270 -4.1270 -3.6455 -3.6455 -3.6071 -3.6071 -2.7579 -2.7579 -2.7332 -2.7332 -2.2547 -2.2547 -2.0248 -2.0248 -2.0003 -2.0003 -1.6409 -1.6409 1.4487 1.4487 1.5223 1.5223 1.5697 1.5697 2.1194 2.1194 2.1902 2.1902 2.2444 2.2444 2.6747 2.6747 2.8953 2.8953 7.0822 7.0822 8.3072 8.3072 8.8671 8.8671 9.0874 9.0874 k = 0.3659 0.5000 0.3659 ( 13118 PWs) bands (ev): -15.2978 -15.2978 -10.4283 -10.4283 -10.3838 -10.3838 -10.3697 -10.3697 -4.1231 -4.1231 -3.6415 -3.6415 -3.5951 -3.5951 -2.7525 -2.7525 -2.7236 -2.7236 -2.2259 -2.2259 -2.0168 -2.0168 -1.9915 -1.9915 -1.6385 -1.6385 1.4351 1.4351 1.5226 1.5226 1.5688 1.5688 2.0896 2.0896 2.1723 2.1723 2.2355 2.2355 2.6132 2.6132 2.8640 2.8640 6.9884 6.9884 8.3684 8.3684 8.9356 8.9356 9.1642 9.1642 k = 0.3537 0.5000 0.3537 ( 13130 PWs) bands (ev): -15.2981 -15.2981 -10.4361 -10.4361 -10.3840 -10.3840 -10.3690 -10.3690 -4.1191 -4.1191 -3.6374 -3.6374 -3.5822 -3.5822 -2.7467 -2.7467 -2.7137 -2.7137 -2.1980 -2.1980 -2.0044 -2.0044 -1.9815 -1.9815 -1.6358 -1.6358 1.4209 1.4209 1.5229 1.5229 1.5678 1.5678 2.0542 2.0542 2.1541 2.1541 2.2260 2.2260 2.5517 2.5517 2.8296 2.8296 6.8949 6.8949 8.4321 8.4321 9.0085 9.0085 9.2420 9.2420 k = 0.3415 0.5000 0.3415 ( 13120 PWs) bands (ev): -15.2983 -15.2983 -10.4444 -10.4444 -10.3843 -10.3843 -10.3682 -10.3682 -4.1150 -4.1150 -3.6331 -3.6331 -3.5685 -3.5685 -2.7407 -2.7407 -2.7036 -2.7036 -2.1730 -2.1730 -1.9863 -1.9863 -1.9695 -1.9695 -1.6328 -1.6328 1.4064 1.4064 1.5232 1.5232 1.5668 1.5668 2.0125 2.0125 2.1356 2.1356 2.2160 2.2160 2.4916 2.4916 2.7922 2.7922 6.8022 6.8022 8.4978 8.4978 9.0851 9.0851 9.3207 9.3207 k = 0.3293 0.5000 0.3293 ( 13116 PWs) bands (ev): -15.2986 -15.2986 -10.4532 -10.4532 -10.3844 -10.3844 -10.3673 -10.3673 -4.1108 -4.1108 -3.6288 -3.6288 -3.5540 -3.5540 -2.7344 -2.7344 -2.6934 -2.6934 -2.1526 -2.1526 -1.9647 -1.9647 -1.9517 -1.9517 -1.6295 -1.6295 1.3918 1.3918 1.5234 1.5234 1.5658 1.5658 1.9641 1.9641 2.1171 2.1171 2.2054 2.2054 2.4341 2.4341 2.7517 2.7517 6.7108 6.7108 8.5651 8.5651 9.1648 9.1648 9.4004 9.4004 k = 0.3171 0.5000 0.3171 ( 13124 PWs) bands (ev): -15.2988 -15.2988 -10.4624 -10.4624 -10.3846 -10.3846 -10.3664 -10.3664 -4.1067 -4.1067 -3.6244 -3.6244 -3.5388 -3.5388 -2.7279 -2.7279 -2.6833 -2.6833 -2.1375 -2.1375 -1.9481 -1.9481 -1.9189 -1.9189 -1.6258 -1.6258 1.3773 1.3773 1.5233 1.5233 1.5646 1.5646 1.9089 1.9089 2.0985 2.0985 2.1943 2.1943 2.3804 2.3804 2.7083 2.7083 6.6212 6.6212 8.6334 8.6334 9.2469 9.2469 9.4807 9.4807 k = 0.3049 0.5000 0.3049 ( 13112 PWs) bands (ev): -15.2991 -15.2991 -10.4719 -10.4719 -10.3847 -10.3847 -10.3654 -10.3654 -4.1025 -4.1025 -3.6200 -3.6200 -3.5230 -3.5230 -2.7213 -2.7213 -2.6735 -2.6735 -2.1269 -2.1269 -1.9326 -1.9326 -1.8756 -1.8756 -1.6217 -1.6217 1.3629 1.3629 1.5229 1.5229 1.5634 1.5634 1.8471 1.8471 2.0799 2.0799 2.1827 2.1827 2.3309 2.3309 2.6619 2.6619 6.5337 6.5337 8.7025 8.7025 9.3307 9.3307 9.5617 9.5617 k = 0.2927 0.5000 0.2927 ( 13114 PWs) bands (ev): -15.2994 -15.2994 -10.4816 -10.4816 -10.3847 -10.3847 -10.3643 -10.3643 -4.0984 -4.0984 -3.6156 -3.6156 -3.5068 -3.5068 -2.7146 -2.7146 -2.6639 -2.6639 -2.1195 -2.1195 -1.9162 -1.9162 -1.8252 -1.8252 -1.6172 -1.6172 1.3487 1.3487 1.5216 1.5216 1.5621 1.5621 1.7796 1.7796 2.0615 2.0615 2.1705 2.1705 2.2856 2.2856 2.6128 2.6128 6.4486 6.4486 8.7718 8.7718 9.4155 9.4155 9.6431 9.6431 k = 0.2805 0.5000 0.2805 ( 13110 PWs) bands (ev): -15.2997 -15.2997 -10.4915 -10.4915 -10.3848 -10.3848 -10.3631 -10.3631 -4.0944 -4.0944 -3.6112 -3.6112 -3.4901 -3.4901 -2.7078 -2.7078 -2.6549 -2.6549 -2.1144 -2.1144 -1.8984 -1.8984 -1.7694 -1.7694 -1.6122 -1.6122 1.3347 1.3347 1.5188 1.5188 1.5610 1.5610 1.7081 1.7081 2.0433 2.0433 2.1579 2.1579 2.2443 2.2443 2.5611 2.5611 6.3663 6.3663 8.8412 8.8412 9.5004 9.5004 9.7247 9.7247 k = 0.2683 0.5000 0.2683 ( 13112 PWs) bands (ev): -15.3000 -15.3000 -10.5015 -10.5015 -10.3848 -10.3848 -10.3619 -10.3619 -4.0905 -4.0905 -3.6069 -3.6069 -3.4731 -3.4731 -2.7010 -2.7010 -2.6464 -2.6464 -2.1106 -2.1106 -1.8793 -1.8793 -1.7095 -1.7095 -1.6061 -1.6061 1.3207 1.3207 1.5123 1.5123 1.5601 1.5601 1.6355 1.6355 2.0253 2.0253 2.1448 2.1448 2.2066 2.2066 2.5072 2.5072 6.2870 6.2870 8.9101 8.9101 9.5849 9.5849 9.8060 9.8060 k = 0.2561 0.5000 0.2561 ( 13128 PWs) bands (ev): -15.3004 -15.3004 -10.5116 -10.5116 -10.3848 -10.3848 -10.3607 -10.3607 -4.0868 -4.0868 -3.6027 -3.6027 -3.4560 -3.4560 -2.6942 -2.6942 -2.6385 -2.6385 -2.1076 -2.1076 -1.8586 -1.8586 -1.6490 -1.6490 -1.5964 -1.5964 1.3060 1.3060 1.4941 1.4941 1.5597 1.5597 1.5709 1.5709 2.0078 2.0078 2.1310 2.1310 2.1721 2.1721 2.4514 2.4514 6.2109 6.2109 8.9781 8.9781 9.6678 9.6678 9.8866 9.8866 k = 0.2439 0.5000 0.2439 ( 13128 PWs) bands (ev): -15.3007 -15.3007 -10.5216 -10.5216 -10.3847 -10.3847 -10.3594 -10.3594 -4.0833 -4.0833 -3.5986 -3.5986 -3.4387 -3.4387 -2.6875 -2.6875 -2.6315 -2.6315 -2.1050 -2.1050 -1.8364 -1.8364 -1.6095 -1.6095 -1.5616 -1.5616 1.2892 1.2892 1.4463 1.4463 1.5346 1.5346 1.5600 1.5600 1.9909 1.9909 2.1163 2.1163 2.1406 2.1406 2.3941 2.3941 6.1382 6.1382 9.0448 9.0448 9.7482 9.7482 9.9659 9.9659 k = 0.2317 0.5000 0.2317 ( 13120 PWs) bands (ev): -15.3010 -15.3010 -10.5316 -10.5316 -10.3846 -10.3846 -10.3582 -10.3582 -4.0799 -4.0799 -3.5946 -3.5946 -3.4215 -3.4215 -2.6810 -2.6810 -2.6252 -2.6252 -2.1027 -2.1027 -1.8127 -1.8127 -1.5980 -1.5980 -1.4953 -1.4953 1.2649 1.2649 1.3831 1.3831 1.5175 1.5175 1.5612 1.5612 1.9744 1.9744 2.0987 2.0987 2.1138 2.1138 2.3361 2.3361 6.0690 6.0690 9.1095 9.1095 9.8246 9.8246 10.0434 10.0434 k = 0.2195 0.5000 0.2195 ( 13124 PWs) bands (ev): -15.3014 -15.3014 -10.5414 -10.5414 -10.3845 -10.3845 -10.3569 -10.3569 -4.0769 -4.0769 -3.5908 -3.5908 -3.4044 -3.4044 -2.6745 -2.6745 -2.6197 -2.6197 -2.1004 -2.1004 -1.7875 -1.7875 -1.5908 -1.5908 -1.4215 -1.4215 1.2214 1.2214 1.3333 1.3333 1.5030 1.5030 1.5631 1.5631 1.9586 1.9586 2.0753 2.0753 2.0943 2.0943 2.2782 2.2782 6.0035 6.0035 9.1718 9.1718 9.8953 9.8953 10.1182 10.1182 k = 0.2073 0.5000 0.2073 ( 13126 PWs) bands (ev): -15.3017 -15.3017 -10.5510 -10.5510 -10.3844 -10.3844 -10.3556 -10.3556 -4.0740 -4.0740 -3.5871 -3.5871 -3.3875 -3.3875 -2.6683 -2.6683 -2.6150 -2.6150 -2.0980 -2.0980 -1.7610 -1.7610 -1.5843 -1.5843 -1.3441 -1.3441 1.1547 1.1547 1.3055 1.3055 1.4863 1.4863 1.5657 1.5657 1.9435 1.9435 2.0496 2.0496 2.0785 2.0785 2.2213 2.2213 5.9416 5.9416 9.2307 9.2307 9.9579 9.9579 10.1895 10.1895 k = 0.1951 0.5000 0.1951 ( 13128 PWs) bands (ev): -15.3020 -15.3020 -10.5604 -10.5604 -10.3842 -10.3842 -10.3544 -10.3544 -4.0714 -4.0714 -3.5836 -3.5836 -3.3710 -3.3710 -2.6623 -2.6623 -2.6111 -2.6111 -2.0955 -2.0955 -1.7331 -1.7331 -1.5779 -1.5779 -1.2637 -1.2637 1.0766 1.0766 1.2891 1.2891 1.4659 1.4659 1.5690 1.5690 1.9290 1.9290 2.0243 2.0243 2.0635 2.0635 2.1668 2.1668 5.8834 5.8834 9.2855 9.2855 10.0098 10.0098 10.2277 10.2277 k = 0.1829 0.5000 0.1829 ( 13120 PWs) bands (ev): -15.3023 -15.3023 -10.5695 -10.5695 -10.3840 -10.3840 -10.3531 -10.3531 -4.0690 -4.0690 -3.5802 -3.5802 -3.3549 -3.3549 -2.6565 -2.6565 -2.6079 -2.6079 -2.0929 -2.0929 -1.7041 -1.7041 -1.5716 -1.5716 -1.1807 -1.1807 0.9949 0.9949 1.2766 1.2766 1.4409 1.4409 1.5729 1.5729 1.9151 1.9151 1.9999 1.9999 2.0484 2.0484 2.1163 2.1163 5.8290 5.8290 9.3353 9.3353 10.0493 10.0493 10.1784 10.1784 k = 0.1707 0.5000 0.1707 ( 13128 PWs) bands (ev): -15.3026 -15.3026 -10.5782 -10.5782 -10.3837 -10.3837 -10.3519 -10.3519 -4.0669 -4.0669 -3.5771 -3.5771 -3.3394 -3.3394 -2.6511 -2.6511 -2.6054 -2.6054 -2.0902 -2.0902 -1.6742 -1.6742 -1.5650 -1.5650 -1.0954 -1.0954 0.9128 0.9128 1.2646 1.2646 1.4109 1.4109 1.5773 1.5773 1.9017 1.9017 1.9764 1.9764 2.0326 2.0326 2.0717 2.0717 5.7784 5.7784 9.3789 9.3789 10.0763 10.0763 10.1320 10.1320 k = 0.1585 0.5000 0.1585 ( 13136 PWs) bands (ev): -15.3029 -15.3029 -10.5865 -10.5865 -10.3835 -10.3835 -10.3508 -10.3508 -4.0650 -4.0650 -3.5741 -3.5741 -3.3246 -3.3246 -2.6459 -2.6459 -2.6035 -2.6035 -2.0873 -2.0873 -1.6437 -1.6437 -1.5583 -1.5583 -1.0080 -1.0080 0.8315 0.8315 1.2505 1.2505 1.3771 1.3771 1.5822 1.5822 1.8886 1.8886 1.9539 1.9539 2.0131 2.0131 2.0373 2.0373 5.7314 5.7314 9.4152 9.4152 10.0813 10.0813 10.1016 10.1016 k = 0.1463 0.5000 0.1463 ( 13138 PWs) bands (ev): -15.3032 -15.3032 -10.5944 -10.5944 -10.3832 -10.3832 -10.3497 -10.3497 -4.0634 -4.0634 -3.5713 -3.5713 -3.3105 -3.3105 -2.6411 -2.6411 -2.6021 -2.6021 -2.0845 -2.0845 -1.6135 -1.6135 -1.5507 -1.5507 -0.9186 -0.9186 0.7521 0.7521 1.2294 1.2294 1.3431 1.3431 1.5876 1.5876 1.8757 1.8757 1.9327 1.9327 1.9871 1.9871 2.0164 2.0164 5.6882 5.6882 9.4435 9.4435 10.0435 10.0435 10.1120 10.1120 k = 0.1341 0.5000 0.1341 ( 13126 PWs) bands (ev): -15.3035 -15.3035 -10.6018 -10.6018 -10.3829 -10.3829 -10.3486 -10.3486 -4.0620 -4.0620 -3.5687 -3.5687 -3.2972 -3.2972 -2.6367 -2.6367 -2.6011 -2.6011 -2.0815 -2.0815 -1.5852 -1.5852 -1.5410 -1.5410 -0.8274 -0.8274 0.6752 0.6752 1.1946 1.1946 1.3154 1.3154 1.5934 1.5934 1.8628 1.8628 1.9133 1.9133 1.9617 1.9617 2.0019 2.0019 5.6487 5.6487 9.4631 9.4631 10.0055 10.0055 10.1241 10.1241 k = 0.1220 0.5000 0.1220 ( 13124 PWs) bands (ev): -15.3038 -15.3038 -10.6087 -10.6087 -10.3826 -10.3826 -10.3477 -10.3477 -4.0608 -4.0608 -3.5664 -3.5664 -3.2849 -3.2849 -2.6327 -2.6327 -2.6005 -2.6005 -2.0786 -2.0786 -1.5633 -1.5633 -1.5250 -1.5250 -0.7347 -0.7347 0.6014 0.6014 1.1430 1.1430 1.2976 1.2976 1.5995 1.5995 1.8502 1.8502 1.8962 1.8962 1.9400 1.9400 1.9897 1.9897 5.6128 5.6128 9.4740 9.4740 9.9704 9.9704 10.1372 10.1372 k = 0.1098 0.5000 0.1098 ( 13106 PWs) bands (ev): -15.3040 -15.3040 -10.6151 -10.6151 -10.3823 -10.3823 -10.3467 -10.3467 -4.0597 -4.0597 -3.5642 -3.5642 -3.2736 -3.2736 -2.6291 -2.6291 -2.6000 -2.6000 -2.0758 -2.0758 -1.5504 -1.5504 -1.5006 -1.5006 -0.6405 -0.6405 0.5313 0.5313 1.0780 1.0780 1.2868 1.2868 1.6060 1.6060 1.8382 1.8382 1.8813 1.8813 1.9220 1.9220 1.9790 1.9790 5.5805 5.5805 9.4770 9.4770 9.9384 9.9384 10.1519 10.1519 k = 0.0976 0.5000 0.0976 ( 13102 PWs) bands (ev): -15.3042 -15.3042 -10.6209 -10.6209 -10.3821 -10.3821 -10.3459 -10.3459 -4.0589 -4.0589 -3.5623 -3.5623 -3.2633 -3.2633 -2.6260 -2.6260 -2.5997 -2.5997 -2.0731 -2.0731 -1.5427 -1.5427 -1.4721 -1.4721 -0.5452 -0.5452 0.4656 0.4656 1.0037 1.0037 1.2800 1.2800 1.6128 1.6128 1.8272 1.8272 1.8683 1.8683 1.9069 1.9069 1.9697 1.9697 5.5517 5.5517 9.4733 9.4733 9.9097 9.9097 10.1682 10.1682 k = 0.0854 0.5000 0.0854 ( 13110 PWs) bands (ev): -15.3044 -15.3044 -10.6260 -10.6260 -10.3818 -10.3818 -10.3452 -10.3452 -4.0582 -4.0582 -3.5606 -3.5606 -3.2542 -3.2542 -2.6234 -2.6234 -2.5995 -2.5995 -2.0706 -2.0706 -1.5371 -1.5371 -1.4433 -1.4433 -0.4489 -0.4489 0.4051 0.4051 0.9229 0.9229 1.2753 1.2753 1.6196 1.6196 1.8176 1.8176 1.8566 1.8566 1.8944 1.8944 1.9617 1.9617 5.5264 5.5264 9.4647 9.4647 9.8842 9.8842 10.1854 10.1854 k = 0.0732 0.5000 0.0732 ( 13130 PWs) bands (ev): -15.3046 -15.3046 -10.6305 -10.6305 -10.3816 -10.3816 -10.3445 -10.3445 -4.0576 -4.0576 -3.5591 -3.5591 -3.2462 -3.2462 -2.6212 -2.6212 -2.5992 -2.5992 -2.0684 -2.0684 -1.5327 -1.5327 -1.4157 -1.4157 -0.3519 -0.3519 0.3504 0.3504 0.8372 0.8372 1.2719 1.2719 1.6265 1.6265 1.8095 1.8095 1.8460 1.8460 1.8842 1.8842 1.9551 1.9551 5.5046 5.5046 9.4531 9.4531 9.8621 9.8621 10.2026 10.2026 k = 0.0610 0.5000 0.0610 ( 13122 PWs) bands (ev): -15.3048 -15.3048 -10.6344 -10.6344 -10.3814 -10.3814 -10.3440 -10.3440 -4.0572 -4.0572 -3.5578 -3.5578 -3.2393 -3.2393 -2.6195 -2.6195 -2.5989 -2.5989 -2.0664 -2.0664 -1.5290 -1.5290 -1.3903 -1.3903 -0.2546 -0.2546 0.3026 0.3026 0.7480 0.7480 1.2694 1.2694 1.6331 1.6331 1.8028 1.8028 1.8362 1.8362 1.8759 1.8759 1.9497 1.9497 5.4862 5.4862 9.4401 9.4401 9.8433 9.8433 10.2189 10.2189 k = 0.0488 0.5000 0.0488 ( 13134 PWs) bands (ev): -15.3049 -15.3049 -10.6376 -10.6376 -10.3812 -10.3812 -10.3435 -10.3435 -4.0568 -4.0568 -3.5567 -3.5567 -3.2337 -3.2337 -2.6182 -2.6182 -2.5986 -2.5986 -2.0647 -2.0647 -1.5261 -1.5261 -1.3681 -1.3681 -0.1578 -0.1578 0.2626 0.2626 0.6563 0.6563 1.2675 1.2675 1.6392 1.6392 1.7977 1.7977 1.8274 1.8274 1.8694 1.8694 1.9455 1.9455 5.4712 5.4712 9.4275 9.4275 9.8280 9.8280 10.2333 10.2333 k = 0.0366 0.5000 0.0366 ( 13124 PWs) bands (ev): -15.3050 -15.3050 -10.6401 -10.6401 -10.3810 -10.3810 -10.3431 -10.3431 -4.0566 -4.0566 -3.5559 -3.5559 -3.2293 -3.2293 -2.6173 -2.6173 -2.5983 -2.5983 -2.0633 -2.0633 -1.5238 -1.5238 -1.3498 -1.3498 -0.0626 -0.0626 0.2320 0.2320 0.5632 0.5632 1.2661 1.2661 1.6445 1.6445 1.7940 1.7940 1.8197 1.8197 1.8645 1.8645 1.9425 1.9425 5.4596 5.4596 9.4163 9.4163 9.8160 9.8160 10.2453 10.2453 k = 0.0244 0.5000 0.0244 ( 13120 PWs) bands (ev): -15.3051 -15.3051 -10.6419 -10.6419 -10.3809 -10.3809 -10.3429 -10.3429 -4.0564 -4.0564 -3.5553 -3.5553 -3.2262 -3.2262 -2.6168 -2.6168 -2.5981 -2.5981 -2.0623 -2.0623 -1.5221 -1.5221 -1.3361 -1.3361 0.0269 0.0269 0.2142 0.2142 0.4703 0.4703 1.2651 1.2651 1.6486 1.6486 1.7915 1.7915 1.8137 1.8137 1.8611 1.8611 1.9404 1.9404 5.4513 5.4513 9.4076 9.4076 9.8074 9.8074 10.2541 10.2541 k = 0.0122 0.5000 0.0122 ( 13116 PWs) bands (ev): -15.3051 -15.3051 -10.6430 -10.6430 -10.3809 -10.3809 -10.3427 -10.3427 -4.0563 -4.0563 -3.5550 -3.5550 -3.2243 -3.2243 -2.6164 -2.6164 -2.5979 -2.5979 -2.0617 -2.0617 -1.5212 -1.5212 -1.3277 -1.3277 0.0965 0.0965 0.2202 0.2202 0.3816 0.3816 1.2646 1.2646 1.6513 1.6513 1.7902 1.7902 1.8097 1.8097 1.8591 1.8591 1.9391 1.9391 5.4463 5.4463 9.4022 9.4022 9.8023 9.8023 10.2595 10.2595 k = 0.0000 0.5000-0.0000 ( 13062 PWs) bands (ev): -15.3051 -15.3051 -10.6433 -10.6433 -10.3808 -10.3808 -10.3427 -10.3427 -4.0563 -4.0563 -3.5549 -3.5549 -3.2237 -3.2237 -2.6163 -2.6163 -2.5978 -2.5978 -2.0615 -2.0615 -1.5208 -1.5208 -1.3248 -1.3248 0.1204 0.1204 0.2481 0.2481 0.3254 0.3254 1.2644 1.2644 1.6522 1.6522 1.7899 1.7899 1.8083 1.8083 1.8585 1.8585 1.9388 1.9388 5.4446 5.4446 9.4003 9.4003 9.8006 9.8006 10.2613 10.2613 k = 0.5000 0.5000-0.0000 ( 13176 PWs) bands (ev): -15.3002 -15.3002 -10.4910 -10.4910 -10.3946 -10.3946 -10.3806 -10.3806 -4.0664 -4.0664 -3.6497 -3.6497 -3.4612 -3.4612 -2.6690 -2.6690 -2.5900 -2.5900 -2.1708 -2.1708 -2.1028 -2.1028 -1.6140 -1.6140 -0.6532 -0.6532 0.3783 0.3783 1.2207 1.2207 1.6277 1.6277 1.6719 1.6719 1.7283 1.7283 1.7776 1.7776 2.2625 2.2625 3.0344 3.0344 6.7785 6.7785 8.9450 8.9450 9.8122 9.8122 10.1000 10.1000 k = 0.5000 0.5000 0.0172 ( 13184 PWs) bands (ev): -15.3002 -15.3002 -10.4907 -10.4907 -10.3945 -10.3945 -10.3805 -10.3805 -4.0667 -4.0667 -3.6497 -3.6497 -3.4617 -3.4617 -2.6693 -2.6693 -2.5907 -2.5907 -2.1708 -2.1708 -2.1025 -2.1025 -1.6141 -1.6141 -0.6695 -0.6695 0.3971 0.3971 1.2217 1.2217 1.6254 1.6254 1.6697 1.6697 1.7317 1.7317 1.7809 1.7809 2.2626 2.2626 3.0344 3.0344 6.7796 6.7796 8.9416 8.9416 9.8059 9.8059 10.0949 10.0949 k = 0.5000 0.5000 0.0345 ( 13168 PWs) bands (ev): -15.3002 -15.3002 -10.4898 -10.4898 -10.3945 -10.3945 -10.3805 -10.3805 -4.0674 -4.0674 -3.6499 -3.6499 -3.4630 -3.4630 -2.6703 -2.6703 -2.5928 -2.5928 -2.1708 -2.1708 -2.1016 -2.1016 -1.6145 -1.6145 -0.7152 -0.7152 0.4502 0.4502 1.2244 1.2244 1.6196 1.6196 1.6640 1.6640 1.7412 1.7412 1.7902 1.7902 2.2627 2.2627 3.0345 3.0345 6.7830 6.7830 8.9316 8.9316 9.7871 9.7871 10.0800 10.0800 k = 0.5000 0.5000 0.0517 ( 13160 PWs) bands (ev): -15.3001 -15.3001 -10.4882 -10.4882 -10.3943 -10.3943 -10.3803 -10.3803 -4.0686 -4.0686 -3.6501 -3.6501 -3.4652 -3.4652 -2.6720 -2.6720 -2.5963 -2.5963 -2.1708 -2.1708 -2.1001 -2.1001 -1.6151 -1.6151 -0.7826 -0.7826 0.5301 0.5301 1.2289 1.2289 1.6116 1.6116 1.6561 1.6561 1.7553 1.7553 1.8038 1.8038 2.2629 2.2629 3.0346 3.0346 6.7886 6.7886 8.9150 8.9150 9.7570 9.7570 10.0558 10.0558 k = 0.5000 0.5000 0.0690 ( 13136 PWs) bands (ev): -15.3000 -15.3000 -10.4861 -10.4861 -10.3942 -10.3942 -10.3802 -10.3802 -4.0703 -4.0703 -3.6504 -3.6504 -3.4682 -3.4682 -2.6744 -2.6744 -2.6011 -2.6011 -2.1709 -2.1709 -2.0981 -2.0981 -1.6159 -1.6159 -0.8642 -0.8642 0.6289 0.6289 1.2352 1.2352 1.6029 1.6029 1.6472 1.6472 1.7724 1.7724 1.8206 1.8206 2.2632 2.2632 3.0347 3.0347 6.7966 6.7966 8.8922 8.8922 9.7168 9.7168 10.0234 10.0234 k = 0.5000 0.5000 0.0862 ( 13140 PWs) bands (ev): -15.2999 -15.2999 -10.4834 -10.4834 -10.3939 -10.3939 -10.3800 -10.3800 -4.0724 -4.0724 -3.6508 -3.6508 -3.4722 -3.4722 -2.6773 -2.6773 -2.6071 -2.6071 -2.1712 -2.1712 -2.0956 -2.0956 -1.6170 -1.6170 -0.9538 -0.9538 0.7405 0.7405 1.2432 1.2432 1.5944 1.5944 1.6382 1.6382 1.7919 1.7919 1.8397 1.8397 2.2636 2.2636 3.0349 3.0349 6.8069 6.8069 8.8637 8.8637 9.6683 9.6683 9.9839 9.9839 k = 0.5000 0.5000 0.1034 ( 13156 PWs) bands (ev): -15.2998 -15.2998 -10.4802 -10.4802 -10.3937 -10.3937 -10.3797 -10.3797 -4.0749 -4.0749 -3.6513 -3.6513 -3.4770 -3.4770 -2.6808 -2.6808 -2.6141 -2.6141 -2.1716 -2.1716 -2.0927 -2.0927 -1.6182 -1.6182 -1.0474 -1.0474 0.8606 0.8606 1.2527 1.2527 1.5864 1.5864 1.6295 1.6295 1.8130 1.8130 1.8605 1.8605 2.2641 2.2641 3.0351 3.0351 6.8197 6.8197 8.8300 8.8300 9.6129 9.6129 9.9385 9.9385 k = 0.5000 0.5000 0.1207 ( 13148 PWs) bands (ev): -15.2997 -15.2997 -10.4764 -10.4764 -10.3933 -10.3933 -10.3794 -10.3794 -4.0778 -4.0778 -3.6519 -3.6519 -3.4826 -3.4826 -2.6849 -2.6849 -2.6221 -2.6221 -2.1722 -2.1722 -2.0895 -2.0895 -1.6197 -1.6197 -1.1422 -1.1422 0.9861 0.9861 1.2636 1.2636 1.5795 1.5795 1.6213 1.6213 1.8355 1.8355 1.8828 1.8828 2.2647 2.2647 3.0353 3.0353 6.8349 6.8349 8.7917 8.7917 9.5524 9.5524 9.8881 9.8881 k = 0.5000 0.5000 0.1379 ( 13140 PWs) bands (ev): -15.2996 -15.2996 -10.4722 -10.4722 -10.3930 -10.3930 -10.3791 -10.3791 -4.0810 -4.0810 -3.6525 -3.6525 -3.4890 -3.4890 -2.6893 -2.6893 -2.6309 -2.6309 -2.1733 -2.1733 -2.0861 -2.0861 -1.6212 -1.6212 -1.2363 -1.2363 1.1146 1.1146 1.2759 1.2759 1.5741 1.5741 1.6137 1.6137 1.8591 1.8591 1.9061 1.9061 2.2654 2.2654 3.0356 3.0356 6.8528 6.8528 8.7494 8.7494 9.4880 9.4880 9.8338 9.8338 k = 0.5000 0.5000 0.1552 ( 13156 PWs) bands (ev): -15.2994 -15.2994 -10.4676 -10.4676 -10.3926 -10.3926 -10.3787 -10.3787 -4.0846 -4.0846 -3.6532 -3.6532 -3.4963 -3.4963 -2.6942 -2.6942 -2.6404 -2.6404 -2.1748 -2.1748 -2.0825 -2.0825 -1.6230 -1.6230 -1.3282 -1.3282 1.2432 1.2432 1.2893 1.2893 1.5715 1.5715 1.6068 1.6068 1.8836 1.8836 1.9303 1.9303 2.2661 2.2661 3.0359 3.0359 6.8734 6.8734 8.7038 8.7038 9.4210 9.4210 9.7763 9.7763 k = 0.5000 0.5000 0.1724 ( 13164 PWs) bands (ev): -15.2992 -15.2992 -10.4626 -10.4626 -10.3921 -10.3921 -10.3784 -10.3784 -4.0884 -4.0884 -3.6540 -3.6540 -3.5043 -3.5043 -2.6994 -2.6994 -2.6503 -2.6503 -2.1769 -2.1769 -2.0788 -2.0788 -1.6248 -1.6248 -1.4170 -1.4170 1.3038 1.3038 1.3672 1.3672 1.5753 1.5753 1.6007 1.6007 1.9089 1.9089 1.9552 1.9552 2.2670 2.2670 3.0362 3.0362 6.8968 6.8968 8.6556 8.6556 9.3525 9.3525 9.7161 9.7161 k = 0.5000 0.5000 0.1897 ( 13128 PWs) bands (ev): -15.2991 -15.2991 -10.4573 -10.4573 -10.3916 -10.3916 -10.3779 -10.3779 -4.0924 -4.0924 -3.6549 -3.6549 -3.5130 -3.5130 -2.7049 -2.7049 -2.6606 -2.6606 -2.1799 -2.1799 -2.0751 -2.0751 -1.6268 -1.6268 -1.5016 -1.5016 1.3191 1.3191 1.4684 1.4684 1.5953 1.5953 1.6024 1.6024 1.9347 1.9347 1.9805 1.9805 2.2679 2.2679 3.0365 3.0365 6.9231 6.9231 8.6053 8.6053 9.2833 9.2833 9.6539 9.6539 k = 0.5000 0.5000 0.2069 ( 13120 PWs) bands (ev): -15.2989 -15.2989 -10.4518 -10.4518 -10.3911 -10.3911 -10.3775 -10.3775 -4.0966 -4.0966 -3.6557 -3.6557 -3.5224 -3.5224 -2.7106 -2.7106 -2.6712 -2.6712 -2.1840 -2.1840 -2.0715 -2.0715 -1.6288 -1.6288 -1.5814 -1.5814 1.3350 1.3350 1.5115 1.5115 1.5905 1.5905 1.6870 1.6870 1.9611 1.9611 2.0062 2.0062 2.2690 2.2690 3.0369 3.0369 6.9525 6.9525 8.5538 8.5538 9.2142 9.2142 9.5899 9.5899 k = 0.5000 0.5000 0.2241 ( 13128 PWs) bands (ev): -15.2987 -15.2987 -10.4461 -10.4461 -10.3905 -10.3905 -10.3771 -10.3771 -4.1010 -4.1010 -3.6566 -3.6566 -3.5324 -3.5324 -2.7165 -2.7165 -2.6818 -2.6818 -2.1895 -2.1895 -2.0679 -2.0679 -1.6557 -1.6557 -1.6308 -1.6308 1.3513 1.3513 1.5212 1.5212 1.5865 1.5865 1.8031 1.8031 1.9883 1.9883 2.0319 2.0319 2.2702 2.2702 3.0373 3.0373 6.9851 6.9851 8.5016 8.5016 9.1460 9.1460 9.5245 9.5245 k = 0.5000 0.5000 0.2414 ( 13124 PWs) bands (ev): -15.2985 -15.2985 -10.4404 -10.4404 -10.3899 -10.3899 -10.3766 -10.3766 -4.1054 -4.1054 -3.6576 -3.6576 -3.5429 -3.5429 -2.7224 -2.7224 -2.6923 -2.6923 -2.1968 -2.1968 -2.0644 -2.0644 -1.7237 -1.7237 -1.6328 -1.6328 1.3680 1.3680 1.5232 1.5232 1.5831 1.5831 1.9216 1.9216 2.0184 2.0184 2.0575 2.0575 2.2717 2.2717 3.0377 3.0377 7.0211 7.0211 8.4494 8.4494 9.0793 9.0793 9.4578 9.4578 k = 0.5000 0.5000 0.2586 ( 13132 PWs) bands (ev): -15.2983 -15.2983 -10.4346 -10.4346 -10.3892 -10.3892 -10.3762 -10.3762 -4.1098 -4.1098 -3.6585 -3.6585 -3.5539 -3.5539 -2.7284 -2.7284 -2.7028 -2.7028 -2.2063 -2.2063 -2.0611 -2.0611 -1.7848 -1.7848 -1.6349 -1.6349 1.3846 1.3846 1.5232 1.5232 1.5802 1.5802 2.0142 2.0142 2.0728 2.0728 2.0829 2.0829 2.2738 2.2738 3.0381 3.0381 7.0605 7.0605 8.3977 8.3977 9.0145 9.0145 9.3898 9.3898 k = 0.5000 0.5000 0.2759 ( 13132 PWs) bands (ev): -15.2981 -15.2981 -10.4289 -10.4289 -10.3885 -10.3885 -10.3757 -10.3757 -4.1142 -4.1142 -3.6595 -3.6595 -3.5651 -3.5651 -2.7345 -2.7345 -2.7129 -2.7129 -2.2184 -2.2184 -2.0580 -2.0580 -1.8384 -1.8384 -1.6369 -1.6369 1.4011 1.4011 1.5226 1.5226 1.5779 1.5779 2.0526 2.0526 2.1077 2.1077 2.1752 2.1752 2.2783 2.2783 3.0385 3.0385 7.1034 7.1034 8.3471 8.3471 8.9521 8.9521 9.3208 9.3208 k = 0.5000 0.5000 0.2931 ( 13108 PWs) bands (ev): -15.2979 -15.2979 -10.4233 -10.4233 -10.3877 -10.3877 -10.3753 -10.3753 -4.1185 -4.1185 -3.6604 -3.6604 -3.5765 -3.5765 -2.7404 -2.7404 -2.7227 -2.7227 -2.2334 -2.2334 -2.0551 -2.0551 -1.8841 -1.8841 -1.6388 -1.6388 1.4172 1.4172 1.5219 1.5219 1.5762 1.5762 2.0791 2.0791 2.1317 2.1317 2.2568 2.2568 2.3104 2.3104 3.0389 3.0389 7.1499 7.1499 8.2981 8.2981 8.8926 8.8926 9.2506 9.2506 k = 0.5000 0.5000 0.3103 ( 13116 PWs) bands (ev): -15.2977 -15.2977 -10.4180 -10.4180 -10.3868 -10.3868 -10.3749 -10.3749 -4.1226 -4.1226 -3.6614 -3.6614 -3.5880 -3.5880 -2.7463 -2.7463 -2.7320 -2.7320 -2.2512 -2.2512 -2.0524 -2.0524 -1.9219 -1.9219 -1.6406 -1.6406 1.4327 1.4327 1.5213 1.5213 1.5749 1.5749 2.1029 2.1029 2.1549 2.1549 2.2700 2.2700 2.4072 2.4072 3.0393 3.0393 7.2000 7.2000 8.2512 8.2512 8.8365 8.8365 9.1794 9.1794 k = 0.5000 0.5000 0.3276 ( 13108 PWs) bands (ev): -15.2976 -15.2976 -10.4132 -10.4132 -10.3857 -10.3857 -10.3745 -10.3745 -4.1266 -4.1266 -3.6623 -3.6623 -3.5994 -3.5994 -2.7520 -2.7520 -2.7408 -2.7408 -2.2715 -2.2715 -2.0499 -2.0499 -1.9520 -1.9520 -1.6424 -1.6424 1.4475 1.4475 1.5208 1.5208 1.5740 1.5740 2.1249 2.1249 2.1768 2.1768 2.2734 2.2734 2.5080 2.5080 3.0397 3.0397 7.2535 7.2535 8.2069 8.2069 8.7839 8.7839 9.1071 9.1071 k = 0.5000 0.5000 0.3448 ( 13092 PWs) bands (ev): -15.2974 -15.2974 -10.4087 -10.4087 -10.3845 -10.3845 -10.3741 -10.3741 -4.1304 -4.1304 -3.6631 -3.6631 -3.6104 -3.6104 -2.7576 -2.7576 -2.7490 -2.7490 -2.2932 -2.2932 -2.0477 -2.0477 -1.9755 -1.9755 -1.6440 -1.6440 1.4612 1.4612 1.5205 1.5205 1.5736 1.5736 2.1451 2.1451 2.1975 2.1975 2.2758 2.2758 2.6032 2.6032 3.0401 3.0401 7.3102 7.3102 8.1656 8.1656 8.7354 8.7354 9.0339 9.0339 k = 0.5000 0.5000 0.3621 ( 13088 PWs) bands (ev): -15.2972 -15.2972 -10.4049 -10.4049 -10.3830 -10.3830 -10.3737 -10.3737 -4.1338 -4.1338 -3.6639 -3.6639 -3.6210 -3.6210 -2.7628 -2.7628 -2.7564 -2.7564 -2.3153 -2.3153 -2.0457 -2.0457 -1.9934 -1.9934 -1.6455 -1.6455 1.4738 1.4738 1.5203 1.5203 1.5736 1.5736 2.1633 2.1633 2.2165 2.2165 2.2780 2.2780 2.6909 2.6909 3.0404 3.0404 7.3696 7.3696 8.1277 8.1277 8.6911 8.6911 8.9601 8.9601 k = 0.5000 0.5000 0.3793 ( 13112 PWs) bands (ev): -15.2971 -15.2971 -10.4018 -10.4018 -10.3814 -10.3814 -10.3734 -10.3734 -4.1370 -4.1370 -3.6647 -3.6647 -3.6309 -3.6309 -2.7677 -2.7677 -2.7632 -2.7632 -2.3368 -2.3368 -2.0440 -2.0440 -2.0069 -2.0069 -1.6469 -1.6469 1.4850 1.4850 1.5202 1.5202 1.5739 1.5739 2.1795 2.1795 2.2339 2.2339 2.2802 2.2802 2.7703 2.7703 3.0408 3.0408 7.4312 7.4312 8.0937 8.0937 8.6513 8.6513 8.8860 8.8860 k = 0.5000 0.5000 0.3966 ( 13100 PWs) bands (ev): -15.2970 -15.2970 -10.3993 -10.3993 -10.3796 -10.3796 -10.3731 -10.3731 -4.1398 -4.1398 -3.6654 -3.6654 -3.6399 -3.6399 -2.7722 -2.7722 -2.7691 -2.7691 -2.3567 -2.3567 -2.0424 -2.0424 -2.0170 -2.0170 -1.6481 -1.6481 1.4948 1.4948 1.5203 1.5203 1.5746 1.5746 2.1934 2.1934 2.2493 2.2493 2.2826 2.2826 2.8405 2.8405 3.0411 3.0411 7.4939 7.4939 8.0639 8.0639 8.6164 8.6164 8.8126 8.8126 k = 0.5000 0.5000 0.4138 ( 13092 PWs) bands (ev): -15.2968 -15.2968 -10.3974 -10.3974 -10.3777 -10.3777 -10.3728 -10.3728 -4.1423 -4.1423 -3.6659 -3.6659 -3.6479 -3.6479 -2.7762 -2.7762 -2.7742 -2.7742 -2.3743 -2.3743 -2.0412 -2.0412 -2.0244 -2.0244 -1.6491 -1.6491 1.5029 1.5029 1.5203 1.5203 1.5755 1.5755 2.2050 2.2050 2.2626 2.2626 2.2852 2.2852 2.9009 2.9009 3.0413 3.0413 7.5561 7.5561 8.0388 8.0388 8.5864 8.5864 8.7410 8.7410 k = 0.5000 0.5000 0.4310 ( 13108 PWs) bands (ev): -15.2968 -15.2968 -10.3961 -10.3961 -10.3759 -10.3759 -10.3726 -10.3726 -4.1443 -4.1443 -3.6664 -3.6664 -3.6547 -3.6547 -2.7796 -2.7796 -2.7784 -2.7784 -2.3891 -2.3891 -2.0401 -2.0401 -2.0299 -2.0299 -1.6500 -1.6500 1.5095 1.5095 1.5204 1.5204 1.5766 1.5766 2.2141 2.2141 2.2737 2.2737 2.2877 2.2877 2.9511 2.9511 3.0416 3.0416 7.6155 7.6155 8.0186 8.0186 8.5616 8.5616 8.6733 8.6733 k = 0.5000 0.5000 0.4483 ( 13124 PWs) bands (ev): -15.2967 -15.2967 -10.3951 -10.3951 -10.3744 -10.3744 -10.3725 -10.3725 -4.1459 -4.1459 -3.6668 -3.6668 -3.6601 -3.6601 -2.7823 -2.7823 -2.7817 -2.7817 -2.4009 -2.4009 -2.0393 -2.0393 -2.0338 -2.0338 -1.6506 -1.6506 1.5145 1.5145 1.5205 1.5205 1.5776 1.5776 2.2210 2.2210 2.2825 2.2825 2.2902 2.2902 2.9906 2.9906 3.0418 3.0418 7.6691 7.6691 8.0039 8.0039 8.5422 8.5422 8.6123 8.6123 k = 0.5000 0.5000 0.4655 ( 13124 PWs) bands (ev): -15.2966 -15.2966 -10.3945 -10.3945 -10.3732 -10.3732 -10.3723 -10.3723 -4.1471 -4.1471 -3.6671 -3.6671 -3.6641 -3.6641 -2.7843 -2.7843 -2.7841 -2.7841 -2.4094 -2.4094 -2.0388 -2.0388 -2.0364 -2.0364 -1.6511 -1.6511 1.5180 1.5180 1.5206 1.5206 1.5786 1.5786 2.2256 2.2256 2.2888 2.2888 2.2922 2.2922 3.0191 3.0191 3.0419 3.0419 7.7124 7.7124 7.9946 7.9946 8.5283 8.5283 8.5624 8.5624 k = 0.5000 0.5000 0.4828 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3941 -10.3941 -10.3725 -10.3725 -10.3723 -10.3723 -4.1478 -4.1478 -3.6673 -3.6673 -3.6665 -3.6665 -2.7856 -2.7856 -2.7855 -2.7855 -2.4145 -2.4145 -2.0384 -2.0384 -2.0378 -2.0378 -1.6514 -1.6514 1.5200 1.5200 1.5207 1.5207 1.5792 1.5792 2.2283 2.2283 2.2927 2.2927 2.2935 2.2935 3.0363 3.0363 3.0420 3.0420 7.7409 7.7409 7.9900 7.9900 8.5198 8.5198 8.5289 8.5289 k = 0.5000 0.5000 0.5000 ( 13096 PWs) bands (ev): -15.2966 -15.2966 -10.3940 -10.3940 -10.3722 -10.3722 -10.3722 -10.3722 -4.1480 -4.1480 -3.6673 -3.6673 -3.6673 -3.6673 -2.7860 -2.7860 -2.7860 -2.7860 -2.4162 -2.4162 -2.0383 -2.0383 -2.0383 -2.0383 -1.6515 -1.6515 1.5207 1.5207 1.5207 1.5207 1.5794 1.5794 2.2292 2.2292 2.2939 2.2939 2.2939 2.2939 3.0420 3.0420 3.0420 3.0420 7.7509 7.7509 7.9888 7.9888 8.5170 8.5170 8.5170 8.5170 Writing output data file CsHgCl3.save init_run : 0.65s CPU 1.05s WALL ( 1 calls) electrons : 257.88s CPU 263.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 257.87s CPU 263.19s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.19s CPU 0.27s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 226 calls) cegterg : 238.70s CPU 242.55s WALL ( 410 calls) Called by sum_band: Called by *egterg: h_psi : 156.06s CPU 158.11s WALL ( 6679 calls) s_psi : 10.18s CPU 10.11s WALL ( 6679 calls) g_psi : 0.67s CPU 0.65s WALL ( 6043 calls) cdiaghg : 43.94s CPU 44.62s WALL ( 6269 calls) cegterg:over : 13.99s CPU 13.99s WALL ( 6043 calls) cegterg:upda : 14.43s CPU 14.46s WALL ( 6043 calls) cegterg:last : 7.05s CPU 7.10s WALL ( 1119 calls) cdiaghg:chol : 2.56s CPU 2.59s WALL ( 6269 calls) cdiaghg:inve : 1.73s CPU 1.69s WALL ( 6269 calls) cdiaghg:para : 2.65s CPU 2.73s WALL ( 12538 calls) Called by h_psi: h_psi:vloc : 130.36s CPU 131.95s WALL ( 6679 calls) h_psi:vnl : 25.14s CPU 25.58s WALL ( 6679 calls) add_vuspsi : 13.73s CPU 14.11s WALL ( 6679 calls) General routines calbec : 11.37s CPU 11.45s WALL ( 6679 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 122.68s CPU 124.24s WALL ( 678412 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.20s WALL ( 452 calls) Parallel routines fft_scatter : 41.57s CPU 42.30s WALL ( 678435 calls) PWSCF : 4m41.71s CPU 5m 5.47s WALL This run was terminated on: 17: 4:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=